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 2fvr_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.719 174.700 0.031 0.000 1.109 24 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 24 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 25 W N 0.886 122.266 121.300 0.133 0.000 2.305 25 W HA -0.005 4.655 4.660 0.001 0.000 0.308 25 W C 2.222 179.001 176.519 0.433 0.000 1.226 25 W CA 1.177 58.717 57.345 0.326 0.000 1.253 25 W CB -0.305 29.378 29.460 0.371 0.000 1.146 25 W HN 0.455 nan 8.180 nan 0.000 0.507 26 L N 0.639 122.072 121.223 0.349 0.000 2.042 26 L HA -0.276 4.064 4.340 0.001 0.000 0.210 26 L C 2.646 179.686 176.870 0.283 0.000 1.076 26 L CA 2.187 57.117 54.840 0.149 0.000 0.749 26 L CB -0.680 41.304 42.059 -0.124 0.000 0.893 26 L HN 0.068 nan 8.230 nan 0.000 0.432 27 S N -1.934 113.853 115.700 0.144 0.000 2.414 27 S HA -0.142 4.328 4.470 0.001 0.000 0.227 27 S C 1.542 176.134 174.600 -0.012 0.000 1.022 27 S CA 0.858 59.097 58.200 0.064 0.000 0.958 27 S CB -0.400 62.802 63.200 0.004 0.000 0.797 27 S HN 0.461 nan 8.310 nan 0.000 0.493 28 D N 0.661 120.995 120.400 -0.109 0.000 2.269 28 D HA 0.063 4.703 4.640 0.001 0.000 0.208 28 D C -0.601 175.217 176.300 -0.803 0.000 0.963 28 D CA 0.872 54.559 54.000 -0.521 0.000 0.864 28 D CB -0.021 40.301 40.800 -0.797 0.000 0.936 28 D HN 0.480 nan 8.370 nan 0.000 0.505 29 F N -0.648 119.443 119.950 0.236 0.000 2.769 29 F HA 0.282 4.810 4.527 0.001 0.000 0.358 29 F C -1.973 173.947 175.800 0.200 0.000 1.285 29 F CA -1.946 56.144 58.000 0.150 0.000 1.199 29 F CB 1.835 40.864 39.000 0.048 0.000 1.558 29 F HN -0.241 nan 8.300 nan 0.000 0.583 30 P HA -0.173 nan 4.420 nan 0.000 0.217 30 P C 1.708 179.130 177.300 0.203 0.000 1.151 30 P CA 1.221 64.471 63.100 0.249 0.000 0.828 30 P CB 0.341 32.128 31.700 0.144 0.000 0.788 31 Q N -0.619 119.267 119.800 0.143 0.000 2.172 31 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 31 Q C 1.872 177.893 176.000 0.034 0.000 0.964 31 Q CA 1.206 57.062 55.803 0.089 0.000 0.855 31 Q CB -0.401 28.381 28.738 0.073 0.000 0.918 31 Q HN 0.102 nan 8.270 nan 0.000 0.444 32 A N -0.445 122.342 122.820 -0.055 0.000 2.119 32 A HA -0.026 4.295 4.320 0.001 0.000 0.216 32 A C -0.149 177.234 177.584 -0.336 0.000 1.152 32 A CA -0.030 51.840 52.037 -0.277 0.000 0.708 32 A CB -0.196 18.487 19.000 -0.528 0.000 0.805 32 A HN 0.380 nan 8.150 nan 0.000 0.460 33 W N -1.311 120.057 121.300 0.114 0.000 2.351 33 W HA 0.534 5.194 4.660 0.001 0.000 0.311 33 W C 1.267 177.829 176.519 0.071 0.000 1.168 33 W CA -0.449 56.949 57.345 0.089 0.000 1.200 33 W CB 1.318 30.842 29.460 0.106 0.000 1.221 33 W HN 0.169 nan 8.180 nan 0.000 0.519 34 A N 2.080 125.097 122.820 0.329 0.000 1.978 34 A HA -0.234 4.087 4.320 0.001 0.000 0.220 34 A C 1.692 179.381 177.584 0.174 0.000 1.170 34 A CA 1.750 53.905 52.037 0.197 0.000 0.636 34 A CB -0.295 18.798 19.000 0.156 0.000 0.810 34 A HN 0.750 nan 8.150 nan 0.000 0.448 35 E N -0.715 119.603 120.200 0.196 0.000 2.204 35 E HA -0.083 4.267 4.350 0.001 0.000 0.194 35 E C 1.910 178.588 176.600 0.131 0.000 0.989 35 E CA 1.710 58.188 56.400 0.130 0.000 0.824 35 E CB -0.118 29.629 29.700 0.080 0.000 0.756 35 E HN 0.841 nan 8.360 nan 0.000 0.477 36 T N -5.244 109.421 114.554 0.186 0.000 2.954 36 T HA 0.186 4.537 4.350 0.001 0.000 0.252 36 T C 1.757 176.539 174.700 0.137 0.000 0.983 36 T CA 0.169 62.362 62.100 0.156 0.000 0.941 36 T CB 0.424 69.402 68.868 0.184 0.000 1.141 36 T HN 0.121 nan 8.240 nan 0.000 0.500 37 G N 0.947 109.836 108.800 0.149 0.000 3.042 37 G HA2 0.505 4.466 3.960 0.001 0.000 0.212 37 G HA3 0.505 4.466 3.960 0.001 0.000 0.212 37 G C 0.937 175.886 174.900 0.081 0.000 1.166 37 G CA 0.077 45.241 45.100 0.107 0.000 0.767 37 G HN 1.024 nan 8.290 nan 0.000 0.546 38 G N -0.346 108.505 108.800 0.085 0.000 2.828 38 G HA2 -0.012 3.948 3.960 0.001 0.000 0.463 38 G HA3 -0.012 3.948 3.960 0.001 0.000 0.463 38 G C -0.035 174.907 174.900 0.070 0.000 1.394 38 G CA -0.153 44.988 45.100 0.069 0.000 0.862 38 G HN 0.746 nan 8.290 nan 0.000 0.540 39 M N 1.392 121.031 119.600 0.065 0.000 2.251 39 M HA 0.520 5.000 4.480 0.001 0.000 0.343 39 M C 1.227 177.563 176.300 0.060 0.000 1.245 39 M CA 0.986 56.331 55.300 0.074 0.000 1.061 39 M CB 0.155 32.798 32.600 0.071 0.000 1.723 39 M HN 1.593 nan 8.290 nan 0.000 0.449 40 G N 4.486 113.327 108.800 0.067 0.000 2.621 40 G HA2 0.572 4.532 3.960 0.001 0.000 0.271 40 G HA3 0.572 4.532 3.960 0.001 0.000 0.271 40 G C -1.500 173.407 174.900 0.012 0.000 1.236 40 G CA -0.742 44.375 45.100 0.028 0.000 0.958 40 G HN 0.957 nan 8.290 nan 0.000 0.512 41 L N -0.654 120.532 121.223 -0.061 0.000 2.905 41 L HA 0.514 4.854 4.340 0.001 0.000 0.260 41 L C -0.150 176.618 176.870 -0.170 0.000 0.933 41 L CA -0.887 53.917 54.840 -0.060 0.000 1.034 41 L CB 1.272 43.317 42.059 -0.024 0.000 1.550 41 L HN 0.729 nan 8.230 nan 0.000 0.480 42 A N 4.200 126.892 122.820 -0.213 0.000 2.797 42 A HA 0.362 4.682 4.320 0.001 0.000 0.296 42 A C 1.248 178.756 177.584 -0.127 0.000 1.580 42 A CA 0.220 52.068 52.037 -0.315 0.000 1.277 42 A CB -0.137 18.710 19.000 -0.255 0.000 1.101 42 A HN 1.070 nan 8.150 nan 0.000 0.562 43 V N 0.784 120.633 119.914 -0.109 0.000 2.688 43 V HA -0.190 3.931 4.120 0.001 0.000 0.256 43 V C 1.820 177.903 176.094 -0.018 0.000 1.084 43 V CA 1.709 63.983 62.300 -0.045 0.000 1.103 43 V CB -0.771 31.032 31.823 -0.035 0.000 0.688 43 V HN 0.746 nan 8.190 nan 0.000 0.480 44 R N -0.232 120.258 120.500 -0.016 0.000 2.276 44 R HA 0.220 4.561 4.340 0.001 0.000 0.196 44 R C 0.525 176.838 176.300 0.022 0.000 0.961 44 R CA 0.140 56.247 56.100 0.012 0.000 1.024 44 R CB -0.167 30.150 30.300 0.028 0.000 0.940 44 R HN 0.564 nan 8.270 nan 0.000 0.480 45 Q N 0.715 120.527 119.800 0.019 0.000 2.296 45 Q HA 0.359 4.700 4.340 0.001 0.000 0.257 45 Q C -0.462 175.562 176.000 0.041 0.000 0.942 45 Q CA -0.323 55.501 55.803 0.034 0.000 0.939 45 Q CB 1.740 30.505 28.738 0.046 0.000 1.198 45 Q HN 0.071 nan 8.270 nan 0.000 0.429 46 A N 5.282 128.129 122.820 0.044 0.000 2.498 46 A HA 0.330 4.651 4.320 0.001 0.000 0.239 46 A C -1.953 175.677 177.584 0.076 0.000 1.068 46 A CA -0.839 51.231 52.037 0.056 0.000 0.766 46 A CB -0.449 18.578 19.000 0.045 0.000 1.003 46 A HN 0.435 nan 8.150 nan 0.000 0.497 47 P HA 0.116 nan 4.420 nan 0.000 0.264 47 P C -0.652 176.733 177.300 0.140 0.000 1.183 47 P CA 0.337 63.518 63.100 0.136 0.000 0.763 47 P CB 0.277 32.084 31.700 0.179 0.000 0.807 48 L N 4.163 125.461 121.223 0.125 0.000 2.367 48 L HA 0.280 4.620 4.340 0.001 0.000 0.275 48 L C 0.543 177.482 176.870 0.115 0.000 1.129 48 L CA -0.067 54.835 54.840 0.104 0.000 0.839 48 L CB 0.076 42.196 42.059 0.102 0.000 1.133 48 L HN 0.258 nan 8.230 nan 0.000 0.453 49 I N 4.376 124.981 120.570 0.058 0.000 2.354 49 I HA 0.278 4.448 4.170 0.001 0.000 0.292 49 I C -0.362 175.783 176.117 0.047 0.000 0.989 49 I CA -0.606 60.711 61.300 0.028 0.000 1.188 49 I CB 1.870 39.823 38.000 -0.078 0.000 1.342 49 I HN 0.344 nan 8.210 nan 0.000 0.457 50 I N 7.940 128.537 120.570 0.045 0.000 2.306 50 I HA 0.334 4.504 4.170 0.001 0.000 0.288 50 I C -2.160 173.973 176.117 0.027 0.000 1.036 50 I CA -2.571 58.766 61.300 0.062 0.000 1.221 50 I CB 0.220 38.224 38.000 0.006 0.000 1.385 50 I HN 0.213 nan 8.210 nan 0.000 0.472 51 P HA 0.333 nan 4.420 nan 0.000 0.276 51 P C -0.269 177.060 177.300 0.047 0.000 1.230 51 P CA -0.266 62.858 63.100 0.039 0.000 0.776 51 P CB 0.834 32.559 31.700 0.042 0.000 0.888 52 L N 2.423 123.672 121.223 0.043 0.000 2.399 52 L HA 0.372 4.713 4.340 0.001 0.000 0.265 52 L C 0.996 177.909 176.870 0.072 0.000 1.089 52 L CA -0.991 53.888 54.840 0.064 0.000 0.802 52 L CB 0.635 42.753 42.059 0.098 0.000 1.180 52 L HN 0.295 nan 8.230 nan 0.000 0.454 53 K N 0.377 120.826 120.400 0.083 0.000 2.336 53 K HA 0.094 4.415 4.320 0.001 0.000 0.262 53 K C 0.970 177.608 176.600 0.063 0.000 0.992 53 K CA 0.182 56.510 56.287 0.069 0.000 0.927 53 K CB 0.683 33.226 32.500 0.071 0.000 0.956 53 K HN 0.735 nan 8.250 nan 0.000 0.495 54 A N 1.288 124.137 122.820 0.048 0.000 1.948 54 A HA -0.168 4.152 4.320 0.001 0.000 0.220 54 A C 1.884 179.492 177.584 0.040 0.000 1.177 54 A CA 2.301 54.362 52.037 0.040 0.000 0.636 54 A CB -0.768 18.250 19.000 0.030 0.000 0.815 54 A HN 0.864 nan 8.150 nan 0.000 0.449 55 T N -3.119 111.460 114.554 0.042 0.000 3.105 55 T HA 0.283 4.634 4.350 0.001 0.000 0.253 55 T C 0.534 175.259 174.700 0.042 0.000 1.047 55 T CA 0.384 62.505 62.100 0.035 0.000 0.944 55 T CB -0.227 68.657 68.868 0.028 0.000 1.016 55 T HN 0.141 nan 8.240 nan 0.000 0.544 56 S N 2.396 118.137 115.700 0.069 0.000 2.562 56 S HA 0.422 4.892 4.470 0.001 0.000 0.281 56 S C 0.153 174.787 174.600 0.056 0.000 1.333 56 S CA -0.297 57.959 58.200 0.094 0.000 1.052 56 S CB 0.689 63.998 63.200 0.180 0.000 0.884 56 S HN 0.544 nan 8.310 nan 0.000 0.506 57 T N 4.133 118.673 114.554 -0.023 0.000 2.893 57 T HA 0.486 4.837 4.350 0.001 0.000 0.291 57 T C -2.720 171.699 174.700 -0.468 0.000 1.028 57 T CA -1.419 60.584 62.100 -0.161 0.000 0.995 57 T CB 1.594 70.380 68.868 -0.138 0.000 1.051 57 T HN 0.225 nan 8.240 nan 0.000 0.470 58 P HA 0.260 nan 4.420 nan 0.000 0.268 58 P C -1.084 175.634 177.300 -0.970 0.000 1.205 58 P CA -0.379 61.625 63.100 -1.827 0.000 0.771 58 P CB 0.523 31.288 31.700 -1.559 0.000 0.858 59 V N 2.874 122.312 119.914 -0.793 0.000 2.448 59 V HA 0.488 4.609 4.120 0.001 0.000 0.295 59 V C -0.571 175.473 176.094 -0.083 0.000 1.025 59 V CA -0.252 61.910 62.300 -0.231 0.000 0.859 59 V CB 1.638 33.452 31.823 -0.015 0.000 0.988 59 V HN 0.484 nan 8.190 nan 0.000 0.431 60 S N 7.579 123.238 115.700 -0.068 0.000 2.601 60 S HA 0.604 5.074 4.470 0.001 0.000 0.312 60 S C -0.666 173.941 174.600 0.011 0.000 1.107 60 S CA -0.574 57.621 58.200 -0.008 0.000 1.129 60 S CB 0.202 63.377 63.200 -0.040 0.000 0.982 60 S HN 0.634 nan 8.310 nan 0.000 0.469 61 I N 4.845 125.436 120.570 0.035 0.000 2.315 61 I HA 0.333 4.503 4.170 0.001 0.000 0.291 61 I C 0.528 176.630 176.117 -0.025 0.000 1.006 61 I CA -0.894 60.414 61.300 0.014 0.000 1.265 61 I CB 1.045 39.057 38.000 0.020 0.000 1.387 61 I HN 0.311 nan 8.210 nan 0.000 0.475 62 K N 4.701 125.089 120.400 -0.021 0.000 2.489 62 K HA -0.018 4.302 4.320 0.001 0.000 0.278 62 K C -0.029 176.494 176.600 -0.129 0.000 1.000 62 K CA -0.005 56.264 56.287 -0.031 0.000 1.012 62 K CB 0.567 33.077 32.500 0.016 0.000 0.903 62 K HN 0.449 nan 8.250 nan 0.000 0.485 63 Q N 3.238 122.983 119.800 -0.091 0.000 2.300 63 Q HA -0.028 4.312 4.340 0.001 0.000 0.280 63 Q C -1.172 174.785 176.000 -0.072 0.000 1.033 63 Q CA 0.522 56.244 55.803 -0.134 0.000 0.903 63 Q CB 0.187 28.924 28.738 -0.002 0.000 1.195 63 Q HN 0.203 nan 8.270 nan 0.000 0.386 64 Y N 4.475 124.814 120.300 0.065 0.000 2.346 64 Y HA 0.288 4.839 4.550 0.001 0.000 0.330 64 Y C -1.658 174.258 175.900 0.028 0.000 1.178 64 Y CA -2.500 55.626 58.100 0.043 0.000 1.331 64 Y CB -0.354 38.133 38.460 0.046 0.000 1.253 64 Y HN 0.634 nan 8.280 nan 0.000 0.529 65 P HA 0.028 nan 4.420 nan 0.000 0.264 65 P C -0.513 176.829 177.300 0.072 0.000 1.183 65 P CA 0.224 63.373 63.100 0.081 0.000 0.763 65 P CB 0.396 32.130 31.700 0.056 0.000 0.807 66 M N 2.563 122.178 119.600 0.025 0.000 2.393 66 M HA 0.322 4.803 4.480 0.001 0.000 0.316 66 M C 0.002 176.280 176.300 -0.037 0.000 1.087 66 M CA -0.622 54.679 55.300 0.002 0.000 0.937 66 M CB 1.565 34.165 32.600 0.000 0.000 1.668 66 M HN 0.388 nan 8.290 nan 0.000 0.438 67 S N 2.594 118.262 115.700 -0.054 0.000 2.584 67 S HA 0.037 4.508 4.470 0.001 0.000 0.270 67 S C 0.698 175.254 174.600 -0.074 0.000 1.346 67 S CA -0.220 57.945 58.200 -0.057 0.000 1.018 67 S CB 1.207 64.372 63.200 -0.058 0.000 0.899 67 S HN 0.953 nan 8.310 nan 0.000 0.542 68 Q N 0.642 120.411 119.800 -0.051 0.000 2.084 68 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 68 Q C 2.035 178.011 176.000 -0.040 0.000 0.978 68 Q CA 1.910 57.687 55.803 -0.043 0.000 0.844 68 Q CB -0.288 28.435 28.738 -0.024 0.000 0.898 68 Q HN 0.968 nan 8.270 nan 0.000 0.426 69 E N -0.255 119.920 120.200 -0.041 0.000 2.058 69 E HA -0.246 4.104 4.350 0.001 0.000 0.194 69 E C 1.839 178.360 176.600 -0.133 0.000 0.997 69 E CA 1.273 57.659 56.400 -0.024 0.000 0.801 69 E CB -0.233 29.484 29.700 0.029 0.000 0.746 69 E HN 0.475 nan 8.360 nan 0.000 0.450 70 A N 1.364 123.963 122.820 -0.368 0.000 1.902 70 A HA -0.216 4.105 4.320 0.001 0.000 0.217 70 A C 2.229 179.701 177.584 -0.187 0.000 1.181 70 A CA 1.747 53.376 52.037 -0.680 0.000 0.623 70 A CB -0.641 17.966 19.000 -0.655 0.000 0.818 70 A HN 0.295 nan 8.150 nan 0.000 0.443 71 R N -0.922 119.536 120.500 -0.069 0.000 2.081 71 R HA -0.120 4.220 4.340 0.001 0.000 0.235 71 R C 1.781 178.177 176.300 0.160 0.000 1.131 71 R CA 1.581 57.722 56.100 0.067 0.000 0.960 71 R CB -0.390 29.883 30.300 -0.046 0.000 0.856 71 R HN 0.373 nan 8.270 nan 0.000 0.436 72 L N 0.037 121.312 121.223 0.088 0.000 2.056 72 L HA 0.008 4.348 4.340 0.001 0.000 0.207 72 L C 2.459 179.419 176.870 0.150 0.000 1.078 72 L CA 2.142 57.050 54.840 0.114 0.000 0.749 72 L CB -1.118 40.986 42.059 0.075 0.000 0.901 72 L HN 0.411 nan 8.230 nan 0.000 0.433 73 G N -0.644 108.258 108.800 0.170 0.000 2.418 73 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 73 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 73 G C 1.695 176.784 174.900 0.314 0.000 1.158 73 G CA 0.853 46.108 45.100 0.258 0.000 0.771 73 G HN 0.371 nan 8.290 nan 0.000 0.545 74 I N 0.299 121.063 120.570 0.324 0.000 2.439 74 I HA -0.066 4.104 4.170 0.001 0.000 0.251 74 I C 2.625 178.915 176.117 0.287 0.000 1.139 74 I CA 0.921 62.456 61.300 0.391 0.000 1.438 74 I CB -0.161 38.028 38.000 0.316 0.000 1.085 74 I HN 0.166 nan 8.210 nan 0.000 0.427 75 K N 1.533 122.105 120.400 0.288 0.000 2.077 75 K HA -0.225 4.096 4.320 0.001 0.000 0.213 75 K C -0.613 176.001 176.600 0.022 0.000 1.051 75 K CA 2.172 58.594 56.287 0.226 0.000 0.929 75 K CB -0.948 31.738 32.500 0.310 0.000 0.715 75 K HN 0.176 nan 8.250 nan 0.000 0.451 76 P HA -0.126 nan 4.420 nan 0.000 0.216 76 P C 0.380 177.556 177.300 -0.207 0.000 1.150 76 P CA 1.513 64.514 63.100 -0.164 0.000 0.837 76 P CB -0.033 31.511 31.700 -0.260 0.000 0.786 77 H N -1.344 117.717 119.070 -0.014 0.000 2.357 77 H HA -0.043 4.514 4.556 0.001 0.000 0.301 77 H C 1.885 177.154 175.328 -0.098 0.000 1.082 77 H CA 0.841 56.876 56.048 -0.021 0.000 1.342 77 H CB -0.620 29.152 29.762 0.015 0.000 1.389 77 H HN 0.014 nan 8.280 nan 0.000 0.511 78 I N 0.761 121.267 120.570 -0.106 0.000 2.226 78 I HA -0.213 3.958 4.170 0.001 0.000 0.245 78 I C 2.338 178.297 176.117 -0.264 0.000 1.100 78 I CA 1.231 62.334 61.300 -0.328 0.000 1.374 78 I CB -0.874 36.617 38.000 -0.849 0.000 1.057 78 I HN 0.304 nan 8.210 nan 0.000 0.413 79 Q N 1.377 121.068 119.800 -0.181 0.000 2.084 79 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 79 Q C 2.381 178.327 176.000 -0.090 0.000 0.978 79 Q CA 1.658 57.393 55.803 -0.113 0.000 0.844 79 Q CB -0.340 28.366 28.738 -0.053 0.000 0.898 79 Q HN 0.351 nan 8.270 nan 0.000 0.426 80 R N -0.525 119.933 120.500 -0.070 0.000 2.083 80 R HA -0.121 4.219 4.340 0.001 0.000 0.237 80 R C 2.166 178.433 176.300 -0.055 0.000 1.137 80 R CA 1.605 57.681 56.100 -0.041 0.000 0.951 80 R CB -0.378 29.918 30.300 -0.007 0.000 0.851 80 R HN 0.377 nan 8.270 nan 0.000 0.434 81 L N 0.590 121.766 121.223 -0.079 0.000 2.131 81 L HA -0.179 4.161 4.340 0.001 0.000 0.210 81 L C 2.425 179.195 176.870 -0.166 0.000 1.092 81 L CA 0.980 55.740 54.840 -0.132 0.000 0.759 81 L CB -0.306 41.646 42.059 -0.178 0.000 0.903 81 L HN 0.294 nan 8.230 nan 0.000 0.435 82 L N -0.634 120.488 121.223 -0.168 0.000 2.093 82 L HA -0.189 4.151 4.340 0.001 0.000 0.208 82 L C 2.191 179.000 176.870 -0.102 0.000 1.085 82 L CA 0.962 55.709 54.840 -0.155 0.000 0.755 82 L CB -0.480 41.489 42.059 -0.150 0.000 0.904 82 L HN 0.270 nan 8.230 nan 0.000 0.435 83 D N -0.239 120.113 120.400 -0.079 0.000 2.144 83 D HA -0.184 4.456 4.640 0.001 0.000 0.200 83 D C 2.089 178.361 176.300 -0.047 0.000 0.978 83 D CA 1.101 55.070 54.000 -0.052 0.000 0.833 83 D CB -0.082 40.696 40.800 -0.037 0.000 0.961 83 D HN 0.404 nan 8.370 nan 0.000 0.470 84 Q N -0.547 119.220 119.800 -0.055 0.000 2.472 84 Q HA 0.155 4.495 4.340 0.001 0.000 0.208 84 Q C 1.224 177.189 176.000 -0.058 0.000 0.958 84 Q CA 0.576 56.352 55.803 -0.045 0.000 0.932 84 Q CB 0.436 29.150 28.738 -0.040 0.000 1.007 84 Q HN 0.329 nan 8.270 nan 0.000 0.508 85 G N 0.737 109.491 108.800 -0.077 0.000 2.184 85 G HA2 -0.309 3.651 3.960 0.001 0.000 0.264 85 G HA3 -0.309 3.651 3.960 0.001 0.000 0.264 85 G C 0.771 175.613 174.900 -0.096 0.000 0.975 85 G CA 0.480 45.533 45.100 -0.077 0.000 0.642 85 G HN 0.415 nan 8.290 nan 0.000 0.536 86 I N -0.168 120.322 120.570 -0.133 0.000 2.394 86 I HA 0.129 4.300 4.170 0.001 0.000 0.251 86 I C 1.369 177.373 176.117 -0.189 0.000 1.136 86 I CA 0.961 62.160 61.300 -0.167 0.000 1.425 86 I CB -0.091 37.714 38.000 -0.325 0.000 1.079 86 I HN 0.132 nan 8.210 nan 0.000 0.425 87 L N 1.186 122.242 121.223 -0.280 0.000 2.346 87 L HA 0.546 4.886 4.340 0.001 0.000 0.274 87 L C -0.686 176.023 176.870 -0.268 0.000 1.007 87 L CA -0.752 53.850 54.840 -0.397 0.000 0.818 87 L CB 2.201 43.939 42.059 -0.536 0.000 1.284 87 L HN -0.154 nan 8.230 nan 0.000 0.424 88 V N 0.584 120.345 119.914 -0.256 0.000 3.007 88 V HA 0.661 4.781 4.120 0.001 0.000 0.311 88 V C -2.802 173.176 176.094 -0.193 0.000 1.120 88 V CA -2.493 59.699 62.300 -0.180 0.000 0.980 88 V CB 1.799 33.551 31.823 -0.118 0.000 1.033 88 V HN 0.478 nan 8.190 nan 0.000 0.429 89 P HA 0.562 nan 4.420 nan 0.000 0.272 89 P C -0.471 176.764 177.300 -0.109 0.000 1.223 89 P CA -0.015 63.007 63.100 -0.129 0.000 0.784 89 P CB 0.591 32.241 31.700 -0.084 0.000 0.923 90 C N 0.347 119.586 119.300 -0.102 0.000 3.259 90 C HA 0.606 5.066 4.460 0.001 0.000 0.344 90 C C -1.873 173.087 174.990 -0.050 0.000 1.401 90 C CA -0.547 58.430 59.018 -0.068 0.000 1.219 90 C CB 0.967 28.668 27.740 -0.065 0.000 1.521 90 C HN 0.583 nan 8.230 nan 0.000 0.455 91 Q N 1.443 121.230 119.800 -0.023 0.000 2.290 91 Q HA 0.664 5.005 4.340 0.001 0.000 0.269 91 Q C -1.068 174.943 176.000 0.019 0.000 1.016 91 Q CA 0.222 56.020 55.803 -0.008 0.000 0.754 91 Q CB 1.848 30.581 28.738 -0.008 0.000 1.247 91 Q HN 1.030 nan 8.270 nan 0.000 0.451 92 S N 3.075 118.798 115.700 0.039 0.000 2.540 92 S HA 0.572 5.043 4.470 0.001 0.000 0.275 92 S C -2.227 172.426 174.600 0.088 0.000 1.123 92 S CA -1.409 56.848 58.200 0.095 0.000 0.907 92 S CB 1.385 64.673 63.200 0.147 0.000 1.081 92 S HN 0.583 nan 8.310 nan 0.000 0.476 93 P HA 0.097 nan 4.420 nan 0.000 0.237 93 P C -0.462 176.758 177.300 -0.134 0.000 1.178 93 P CA 0.373 63.428 63.100 -0.076 0.000 0.766 93 P CB 0.002 31.604 31.700 -0.163 0.000 0.876 94 W N 0.956 122.244 121.300 -0.021 0.000 2.512 94 W HA 0.529 5.189 4.660 0.001 0.000 0.335 94 W C 0.230 176.754 176.519 0.009 0.000 1.088 94 W CA -0.158 57.176 57.345 -0.018 0.000 1.236 94 W CB 0.726 30.157 29.460 -0.050 0.000 1.307 94 W HN -0.167 nan 8.180 nan 0.000 0.567 95 N N 0.434 119.296 118.700 0.271 0.000 2.666 95 N HA 0.417 5.158 4.740 0.001 0.000 0.260 95 N C -1.448 174.171 175.510 0.182 0.000 1.077 95 N CA -0.391 52.779 53.050 0.201 0.000 1.026 95 N CB 1.199 39.757 38.487 0.117 0.000 1.653 95 N HN 0.340 nan 8.380 nan 0.000 0.533 96 T N 0.208 114.886 114.554 0.207 0.000 2.907 96 T HA 0.688 5.039 4.350 0.001 0.000 0.292 96 T C -2.964 171.797 174.700 0.101 0.000 1.043 96 T CA -2.030 60.160 62.100 0.151 0.000 1.003 96 T CB 1.939 70.924 68.868 0.195 0.000 1.084 96 T HN 0.143 nan 8.240 nan 0.000 0.483 97 P HA 0.320 nan 4.420 nan 0.000 0.268 97 P C -1.008 176.292 177.300 0.001 0.000 1.204 97 P CA -0.616 62.382 63.100 -0.170 0.000 0.768 97 P CB 0.323 31.736 31.700 -0.478 0.000 0.842 98 L N 4.744 125.987 121.223 0.034 0.000 2.272 98 L HA 0.372 4.712 4.340 0.001 0.000 0.289 98 L C -1.102 175.837 176.870 0.114 0.000 1.032 98 L CA -0.336 54.532 54.840 0.046 0.000 0.810 98 L CB 0.374 42.490 42.059 0.095 0.000 1.205 98 L HN 0.138 nan 8.230 nan 0.000 0.422 99 L N 7.459 128.751 121.223 0.115 0.000 2.325 99 L HA 0.636 4.976 4.340 0.001 0.000 0.278 99 L C -2.217 174.739 176.870 0.143 0.000 1.023 99 L CA -1.583 53.351 54.840 0.156 0.000 0.811 99 L CB 1.328 43.483 42.059 0.160 0.000 1.249 99 L HN 0.482 nan 8.230 nan 0.000 0.431 100 P HA 0.346 nan 4.420 nan 0.000 0.297 100 P C -1.243 176.262 177.300 0.341 0.000 1.342 100 P CA -0.409 62.819 63.100 0.214 0.000 0.801 100 P CB 1.285 33.002 31.700 0.028 0.000 0.920 101 V N 4.915 125.006 119.914 0.296 0.000 2.444 101 V HA 0.308 4.428 4.120 0.001 0.000 0.294 101 V C 0.381 176.505 176.094 0.050 0.000 1.022 101 V CA -0.732 61.669 62.300 0.167 0.000 0.850 101 V CB 1.649 33.517 31.823 0.074 0.000 0.992 101 V HN 0.460 nan 8.190 nan 0.000 0.426 102 K N 4.307 124.615 120.400 -0.155 0.000 2.257 102 K HA 0.447 4.767 4.320 0.001 0.000 0.270 102 K C 0.390 176.877 176.600 -0.189 0.000 1.098 102 K CA -0.716 55.342 56.287 -0.383 0.000 0.943 102 K CB 1.451 33.450 32.500 -0.835 0.000 1.316 102 K HN 0.262 nan 8.250 nan 0.000 0.447 103 K N 2.008 122.337 120.400 -0.119 0.000 2.001 103 K HA 0.056 4.376 4.320 0.001 0.000 0.208 103 K C -1.274 175.280 176.600 -0.078 0.000 1.048 103 K CA 0.604 56.843 56.287 -0.079 0.000 0.932 103 K CB -1.294 31.172 32.500 -0.058 0.000 0.715 103 K HN 0.587 nan 8.250 nan 0.000 0.437 104 P HA -0.063 nan 4.420 nan 0.000 0.270 104 P C 0.820 178.079 177.300 -0.068 0.000 1.216 104 P CA 0.647 63.710 63.100 -0.062 0.000 0.788 104 P CB 0.167 31.833 31.700 -0.056 0.000 0.883 105 G N 0.341 109.112 108.800 -0.048 0.000 2.661 105 G HA2 -0.286 3.674 3.960 0.001 0.000 0.224 105 G HA3 -0.286 3.674 3.960 0.001 0.000 0.224 105 G C 0.776 175.643 174.900 -0.054 0.000 1.114 105 G CA 1.835 46.910 45.100 -0.043 0.000 0.751 105 G HN 0.739 nan 8.290 nan 0.000 0.609 106 T N -2.086 112.426 114.554 -0.070 0.000 5.348 106 T HA 0.222 4.573 4.350 0.001 0.000 0.212 106 T C -0.898 173.742 174.700 -0.100 0.000 0.882 106 T CA 0.032 62.079 62.100 -0.089 0.000 0.602 106 T CB -1.037 67.803 68.868 -0.048 0.000 0.562 106 T HN 0.479 nan 8.240 nan 0.000 0.265 107 N N 1.694 120.316 118.700 -0.130 0.000 2.732 107 N HA 0.503 5.243 4.740 0.001 0.000 0.259 107 N C -1.939 173.494 175.510 -0.127 0.000 1.402 107 N CA 0.257 53.249 53.050 -0.096 0.000 0.829 107 N CB 1.743 40.212 38.487 -0.029 0.000 1.495 107 N HN 0.400 nan 8.380 nan 0.000 0.511 108 D N 0.590 120.979 120.400 -0.018 0.000 5.702 108 D HA -0.287 4.353 4.640 0.001 0.000 0.173 108 D C -1.040 175.281 176.300 0.034 0.000 1.039 108 D CA 1.019 55.070 54.000 0.085 0.000 1.083 108 D CB -0.833 40.031 40.800 0.107 0.000 1.112 108 D HN 0.326 nan 8.370 nan 0.000 0.612 109 Y N 1.579 121.943 120.300 0.106 0.000 2.326 109 Y HA 0.459 5.009 4.550 0.001 0.000 0.324 109 Y C 1.409 177.341 175.900 0.053 0.000 1.291 109 Y CA -0.455 57.694 58.100 0.080 0.000 1.348 109 Y CB 1.026 39.543 38.460 0.095 0.000 1.294 109 Y HN 0.510 nan 8.280 nan 0.000 0.525 110 R N 1.520 122.098 120.500 0.129 0.000 2.686 110 R HA 0.544 4.884 4.340 0.001 0.000 0.283 110 R C -3.381 172.918 176.300 -0.003 0.000 0.978 110 R CA -2.271 53.761 56.100 -0.114 0.000 0.897 110 R CB 1.993 32.174 30.300 -0.198 0.000 1.192 110 R HN 0.283 nan 8.270 nan 0.000 0.457 111 P HA 0.062 nan 4.420 nan 0.000 0.276 111 P C -0.682 176.624 177.300 0.011 0.000 1.243 111 P CA -0.297 62.816 63.100 0.022 0.000 0.768 111 P CB 1.328 33.031 31.700 0.004 0.000 0.856 112 V N 4.672 124.602 119.914 0.026 0.000 2.419 112 V HA 0.225 4.346 4.120 0.001 0.000 0.287 112 V C 0.351 176.460 176.094 0.024 0.000 1.017 112 V CA -0.573 61.739 62.300 0.019 0.000 0.844 112 V CB 1.345 33.187 31.823 0.033 0.000 1.011 112 V HN 0.543 nan 8.190 nan 0.000 0.429 113 Q N 2.856 122.657 119.800 0.002 0.000 2.286 113 Q HA 0.204 4.544 4.340 0.001 0.000 0.257 113 Q C -0.396 175.645 176.000 0.069 0.000 0.941 113 Q CA -0.343 55.471 55.803 0.020 0.000 0.912 113 Q CB 1.020 29.774 28.738 0.026 0.000 1.192 113 Q HN 0.754 nan 8.270 nan 0.000 0.410 114 D N 4.914 125.373 120.400 0.097 0.000 2.468 114 D HA 0.100 4.740 4.640 0.001 0.000 0.218 114 D C -0.106 176.277 176.300 0.138 0.000 1.155 114 D CA -0.006 54.066 54.000 0.119 0.000 0.924 114 D CB 0.296 41.184 40.800 0.148 0.000 1.029 114 D HN 0.656 nan 8.370 nan 0.000 0.515 115 L N 3.429 124.740 121.223 0.147 0.000 2.653 115 L HA 0.231 4.571 4.340 0.001 0.000 0.232 115 L C 2.195 179.172 176.870 0.178 0.000 1.169 115 L CA -0.205 54.750 54.840 0.191 0.000 0.951 115 L CB 0.056 42.263 42.059 0.247 0.000 1.181 115 L HN 0.213 nan 8.230 nan 0.000 0.460 116 R N 0.108 120.694 120.500 0.143 0.000 2.091 116 R HA -0.155 4.185 4.340 0.001 0.000 0.238 116 R C 1.781 178.162 176.300 0.135 0.000 1.136 116 R CA 1.156 57.332 56.100 0.126 0.000 0.959 116 R CB -0.012 30.350 30.300 0.103 0.000 0.856 116 R HN 0.303 nan 8.270 nan 0.000 0.437 117 E N 0.148 120.436 120.200 0.146 0.000 2.208 117 E HA -0.093 4.258 4.350 0.001 0.000 0.193 117 E C 2.040 178.757 176.600 0.196 0.000 0.988 117 E CA 0.712 57.205 56.400 0.154 0.000 0.828 117 E CB 0.055 29.845 29.700 0.149 0.000 0.763 117 E HN 0.152 nan 8.360 nan 0.000 0.478 118 V N 2.070 122.101 119.914 0.196 0.000 2.346 118 V HA -0.188 3.932 4.120 0.001 0.000 0.244 118 V C 1.906 178.093 176.094 0.156 0.000 1.037 118 V CA 1.282 63.673 62.300 0.152 0.000 1.029 118 V CB -0.428 31.409 31.823 0.023 0.000 0.663 118 V HN 0.191 nan 8.190 nan 0.000 0.454 119 N N 0.684 119.509 118.700 0.208 0.000 2.137 119 N HA -0.212 4.529 4.740 0.001 0.000 0.190 119 N C 1.756 177.354 175.510 0.147 0.000 1.017 119 N CA 1.460 54.640 53.050 0.216 0.000 0.859 119 N CB -0.322 38.261 38.487 0.159 0.000 1.002 119 N HN 0.506 nan 8.380 nan 0.000 0.428 120 K N 0.403 120.881 120.400 0.130 0.000 2.283 120 K HA 0.028 4.348 4.320 0.001 0.000 0.202 120 K C 1.651 178.321 176.600 0.116 0.000 1.048 120 K CA 0.764 57.114 56.287 0.106 0.000 0.948 120 K CB 0.089 32.647 32.500 0.097 0.000 0.742 120 K HN 0.155 nan 8.250 nan 0.000 0.458 121 R N 0.146 120.736 120.500 0.150 0.000 2.334 121 R HA 0.133 4.473 4.340 0.001 0.000 0.216 121 R C -0.258 176.125 176.300 0.138 0.000 0.905 121 R CA -0.103 56.098 56.100 0.168 0.000 1.064 121 R CB 0.672 31.144 30.300 0.287 0.000 1.046 121 R HN -0.096 nan 8.270 nan 0.000 0.508 122 V N 1.622 121.613 119.914 0.128 0.000 2.481 122 V HA 0.071 4.191 4.120 0.001 0.000 0.286 122 V C 0.166 176.327 176.094 0.111 0.000 1.042 122 V CA -0.796 61.583 62.300 0.133 0.000 0.928 122 V CB 1.647 33.631 31.823 0.268 0.000 0.986 122 V HN 0.085 nan 8.190 nan 0.000 0.462 123 E N 3.441 123.697 120.200 0.094 0.000 2.384 123 E HA 0.040 4.391 4.350 0.001 0.000 0.266 123 E C -0.334 176.301 176.600 0.057 0.000 1.012 123 E CA -0.054 56.387 56.400 0.069 0.000 0.901 123 E CB 0.380 30.115 29.700 0.059 0.000 0.967 123 E HN 0.595 nan 8.360 nan 0.000 0.435 124 D N 3.305 123.728 120.400 0.038 0.000 2.372 124 D HA 0.206 4.846 4.640 0.001 0.000 0.243 124 D C 0.323 176.636 176.300 0.022 0.000 1.121 124 D CA 0.146 54.156 54.000 0.018 0.000 0.898 124 D CB 0.488 41.299 40.800 0.018 0.000 1.202 124 D HN 0.477 nan 8.370 nan 0.000 0.428 125 I N -1.652 118.921 120.570 0.005 0.000 2.846 125 I HA 0.386 4.556 4.170 0.001 0.000 0.307 125 I C -0.167 175.981 176.117 0.052 0.000 1.053 125 I CA -1.142 60.174 61.300 0.026 0.000 1.050 125 I CB 1.923 39.924 38.000 0.001 0.000 1.239 125 I HN 0.121 nan 8.210 nan 0.000 0.439 126 H N 4.059 123.112 119.070 -0.029 0.000 2.803 126 H HA 0.363 4.920 4.556 0.001 0.000 0.330 126 H C -2.409 172.897 175.328 -0.036 0.000 1.057 126 H CA -1.631 54.400 56.048 -0.028 0.000 1.458 126 H CB 0.747 30.495 29.762 -0.022 0.000 1.470 126 H HN 0.354 nan 8.280 nan 0.000 0.560 127 P HA 0.081 nan 4.420 nan 0.000 0.274 127 P C 0.172 177.213 177.300 -0.432 0.000 1.291 127 P CA -0.080 62.811 63.100 -0.348 0.000 0.815 127 P CB 0.610 32.156 31.700 -0.257 0.000 0.897 128 T N -1.191 113.220 114.554 -0.237 0.000 3.069 128 T HA 0.103 4.454 4.350 0.001 0.000 0.252 128 T C 0.566 175.216 174.700 -0.083 0.000 1.053 128 T CA -0.050 61.958 62.100 -0.154 0.000 0.964 128 T CB -0.184 68.634 68.868 -0.083 0.000 1.005 128 T HN 0.010 nan 8.240 nan 0.000 0.532 129 V N 5.428 125.295 119.914 -0.078 0.000 2.446 129 V HA 0.267 4.387 4.120 0.001 0.000 0.276 129 V C -1.541 174.578 176.094 0.041 0.000 1.030 129 V CA -1.778 60.506 62.300 -0.026 0.000 1.033 129 V CB 0.111 31.872 31.823 -0.102 0.000 0.993 129 V HN 0.450 nan 8.190 nan 0.000 0.477 130 P HA 0.173 nan 4.420 nan 0.000 0.274 130 P C -0.644 176.779 177.300 0.205 0.000 1.231 130 P CA -0.520 62.654 63.100 0.123 0.000 0.790 130 P CB 0.659 32.429 31.700 0.117 0.000 0.951 131 N N 1.700 120.483 118.700 0.138 0.000 2.525 131 N HA 0.131 4.871 4.740 0.001 0.000 0.271 131 N C -2.042 173.496 175.510 0.047 0.000 1.194 131 N CA -1.584 51.541 53.050 0.125 0.000 0.964 131 N CB -0.682 37.857 38.487 0.087 0.000 1.126 131 N HN 0.143 nan 8.380 nan 0.000 0.452 132 P HA -0.249 nan 4.420 nan 0.000 0.217 132 P C 0.869 178.113 177.300 -0.094 0.000 1.158 132 P CA 1.371 64.331 63.100 -0.233 0.000 0.887 132 P CB -0.150 31.379 31.700 -0.285 0.000 0.792 133 Y N 0.613 120.865 120.300 -0.080 0.000 2.053 133 Y HA -0.267 4.284 4.550 0.001 0.000 0.277 133 Y C 2.087 177.935 175.900 -0.087 0.000 1.159 133 Y CA 1.857 59.907 58.100 -0.083 0.000 1.125 133 Y CB -0.989 37.464 38.460 -0.012 0.000 0.969 133 Y HN -0.102 nan 8.280 nan 0.000 0.492 134 N N 0.221 119.057 118.700 0.228 0.000 2.166 134 N HA -0.174 4.567 4.740 0.001 0.000 0.186 134 N C 1.867 177.394 175.510 0.027 0.000 1.019 134 N CA 1.367 54.502 53.050 0.141 0.000 0.856 134 N CB -0.766 37.796 38.487 0.125 0.000 0.993 134 N HN 0.409 nan 8.380 nan 0.000 0.426 135 L N 1.022 122.253 121.223 0.013 0.000 2.012 135 L HA -0.065 4.275 4.340 0.001 0.000 0.210 135 L C 1.759 178.600 176.870 -0.049 0.000 1.073 135 L CA 1.429 56.276 54.840 0.012 0.000 0.748 135 L CB -0.599 41.487 42.059 0.046 0.000 0.891 135 L HN 0.091 nan 8.230 nan 0.000 0.431 136 L N -0.153 120.977 121.223 -0.155 0.000 2.362 136 L HA -0.070 4.270 4.340 0.001 0.000 0.219 136 L C 2.632 179.367 176.870 -0.224 0.000 1.134 136 L CA 1.624 56.327 54.840 -0.228 0.000 0.807 136 L CB -1.772 40.021 42.059 -0.444 0.000 0.927 136 L HN 0.616 nan 8.230 nan 0.000 0.447 137 S N -0.953 114.630 115.700 -0.195 0.000 2.474 137 S HA -0.046 4.424 4.470 0.001 0.000 0.235 137 S C 1.660 176.216 174.600 -0.074 0.000 0.997 137 S CA 0.696 58.811 58.200 -0.143 0.000 0.949 137 S CB -0.467 62.692 63.200 -0.069 0.000 0.766 137 S HN 0.397 nan 8.310 nan 0.000 0.517 138 G N 0.789 109.554 108.800 -0.058 0.000 3.440 138 G HA2 0.417 4.378 3.960 0.001 0.000 0.263 138 G HA3 0.417 4.378 3.960 0.001 0.000 0.263 138 G C -0.147 174.725 174.900 -0.046 0.000 1.236 138 G CA -0.447 44.632 45.100 -0.035 0.000 0.927 138 G HN 0.526 nan 8.290 nan 0.000 0.530 139 L N 1.560 122.749 121.223 -0.056 0.000 2.277 139 L HA 0.429 4.769 4.340 0.001 0.000 0.284 139 L C -2.238 174.631 176.870 -0.001 0.000 1.028 139 L CA -1.873 52.944 54.840 -0.037 0.000 0.835 139 L CB 2.092 44.119 42.059 -0.053 0.000 1.215 139 L HN -0.059 nan 8.230 nan 0.000 0.425 140 P HA 0.255 nan 4.420 nan 0.000 0.272 140 P C -2.242 175.133 177.300 0.124 0.000 1.223 140 P CA -1.105 62.040 63.100 0.074 0.000 0.784 140 P CB 0.360 32.124 31.700 0.108 0.000 0.923 141 P HA -0.137 nan 4.420 nan 0.000 0.223 141 P C 1.350 178.705 177.300 0.092 0.000 1.151 141 P CA 1.114 64.263 63.100 0.082 0.000 0.787 141 P CB -0.119 31.610 31.700 0.049 0.000 0.788 142 S N -1.434 114.341 115.700 0.125 0.000 2.368 142 S HA -0.176 4.294 4.470 0.001 0.000 0.225 142 S C 0.714 175.321 174.600 0.012 0.000 1.030 142 S CA 1.024 59.266 58.200 0.070 0.000 0.999 142 S CB -1.548 61.700 63.200 0.079 0.000 0.844 142 S HN 0.252 nan 8.310 nan 0.000 0.459 143 H N 1.835 120.934 119.070 0.047 0.000 2.820 143 H HA 0.469 5.025 4.556 0.001 0.000 0.278 143 H C 0.545 175.846 175.328 -0.046 0.000 1.142 143 H CA -0.223 55.851 56.048 0.044 0.000 1.346 143 H CB 0.448 30.256 29.762 0.076 0.000 1.438 143 H HN 0.470 nan 8.280 nan 0.000 0.473 144 Q N 2.026 121.749 119.800 -0.128 0.000 2.217 144 Q HA 0.078 4.419 4.340 0.001 0.000 0.217 144 Q C -0.488 174.829 176.000 -1.138 0.000 0.844 144 Q CA -0.164 55.299 55.803 -0.567 0.000 0.957 144 Q CB 0.775 29.305 28.738 -0.347 0.000 1.127 144 Q HN 0.576 nan 8.270 nan 0.000 0.503 145 W N 0.867 121.763 121.300 -0.673 0.000 2.335 145 W HA 0.383 5.043 4.660 0.001 0.000 0.307 145 W C -0.539 175.693 176.519 -0.477 0.000 1.117 145 W CA -0.391 56.653 57.345 -0.501 0.000 1.228 145 W CB 0.517 29.851 29.460 -0.211 0.000 1.240 145 W HN -0.008 nan 8.180 nan 0.000 0.468 146 Y N 1.307 121.677 120.300 0.116 0.000 2.562 146 Y HA 0.745 5.296 4.550 0.001 0.000 0.343 146 Y C 0.385 176.284 175.900 -0.001 0.000 1.025 146 Y CA -1.302 56.814 58.100 0.027 0.000 1.082 146 Y CB 2.181 40.611 38.460 -0.051 0.000 1.264 146 Y HN 0.023 nan 8.280 nan 0.000 0.478 147 T N 1.933 116.554 114.554 0.112 0.000 2.921 147 T HA 0.554 4.905 4.350 0.001 0.000 0.297 147 T C -1.376 173.275 174.700 -0.081 0.000 1.013 147 T CA -0.639 61.452 62.100 -0.015 0.000 0.990 147 T CB 1.449 70.273 68.868 -0.074 0.000 1.023 147 T HN 0.366 nan 8.240 nan 0.000 0.447 148 V N 4.992 124.858 119.914 -0.081 0.000 2.487 148 V HA 0.609 4.730 4.120 0.001 0.000 0.298 148 V C -0.680 175.392 176.094 -0.038 0.000 1.028 148 V CA -0.746 61.493 62.300 -0.102 0.000 0.860 148 V CB 1.635 33.426 31.823 -0.053 0.000 0.991 148 V HN 0.696 nan 8.190 nan 0.000 0.427 149 L N 4.089 125.289 121.223 -0.039 0.000 2.381 149 L HA 0.681 5.022 4.340 0.001 0.000 0.268 149 L C -0.948 175.938 176.870 0.027 0.000 0.997 149 L CA -0.645 54.197 54.840 0.002 0.000 0.818 149 L CB 2.397 44.416 42.059 -0.067 0.000 1.310 149 L HN 0.555 nan 8.230 nan 0.000 0.416 150 D N 4.371 124.799 120.400 0.047 0.000 2.425 150 D HA 0.363 5.004 4.640 0.001 0.000 0.240 150 D C -0.450 175.853 176.300 0.005 0.000 1.080 150 D CA -0.419 53.596 54.000 0.025 0.000 0.836 150 D CB 2.637 43.451 40.800 0.022 0.000 1.125 150 D HN 0.267 nan 8.370 nan 0.000 0.525 151 L N 1.927 123.129 121.223 -0.035 0.000 2.410 151 L HA 0.135 4.476 4.340 0.001 0.000 0.273 151 L C 0.641 177.457 176.870 -0.090 0.000 1.152 151 L CA -0.127 54.690 54.840 -0.038 0.000 0.855 151 L CB 0.356 42.397 42.059 -0.030 0.000 1.129 151 L HN 0.087 nan 8.230 nan 0.000 0.463 152 K N 3.318 123.700 120.400 -0.031 0.000 2.234 152 K HA 0.086 4.406 4.320 0.001 0.000 0.282 152 K C -0.149 176.402 176.600 -0.082 0.000 1.039 152 K CA -0.175 56.082 56.287 -0.050 0.000 0.928 152 K CB 0.487 33.003 32.500 0.027 0.000 1.039 152 K HN 0.499 nan 8.250 nan 0.000 0.470 153 D N 3.244 123.537 120.400 -0.179 0.000 2.697 153 D HA -0.252 4.389 4.640 0.001 0.000 0.235 153 D C 0.547 176.710 176.300 -0.228 0.000 1.167 153 D CA 0.912 54.774 54.000 -0.229 0.000 0.656 153 D CB -1.017 39.804 40.800 0.035 0.000 1.025 153 D HN 0.648 nan 8.370 nan 0.000 0.419 154 A N 0.083 122.637 122.820 -0.443 0.000 1.851 154 A HA -0.214 4.106 4.320 0.001 0.000 0.216 154 A C 1.894 179.314 177.584 -0.274 0.000 1.195 154 A CA 1.388 53.105 52.037 -0.533 0.000 0.622 154 A CB -0.510 17.691 19.000 -1.332 0.000 0.831 154 A HN 0.279 nan 8.150 nan 0.000 0.444 155 F N -0.683 118.981 119.950 -0.477 0.000 2.120 155 F HA -0.157 4.371 4.527 0.001 0.000 0.300 155 F C 2.087 177.910 175.800 0.039 0.000 1.095 155 F CA 0.517 58.389 58.000 -0.212 0.000 1.249 155 F CB -1.604 37.192 39.000 -0.339 0.000 0.995 155 F HN 0.215 nan 8.300 nan 0.000 0.480 156 F N -0.608 119.414 119.950 0.120 0.000 2.373 156 F HA -0.164 4.364 4.527 0.001 0.000 0.300 156 F C 2.465 178.329 175.800 0.106 0.000 1.080 156 F CA -0.004 58.055 58.000 0.097 0.000 1.417 156 F CB -1.810 37.233 39.000 0.072 0.000 1.070 156 F HN 0.026 nan 8.300 nan 0.000 0.546 157 C N -0.204 119.279 119.300 0.304 0.000 2.448 157 C HA 0.043 4.503 4.460 0.001 0.000 0.280 157 C C 1.419 176.520 174.990 0.186 0.000 1.398 157 C CA -0.130 59.012 59.018 0.207 0.000 1.774 157 C CB -1.246 26.622 27.740 0.214 0.000 1.888 157 C HN 0.023 nan 8.230 nan 0.000 0.519 158 L N 1.969 123.352 121.223 0.266 0.000 2.260 158 L HA 0.315 4.656 4.340 0.001 0.000 0.289 158 L C 0.335 177.299 176.870 0.157 0.000 1.057 158 L CA -0.126 54.837 54.840 0.205 0.000 0.811 158 L CB 0.358 42.568 42.059 0.251 0.000 1.184 158 L HN 0.270 nan 8.230 nan 0.000 0.429 159 R N 2.968 123.535 120.500 0.111 0.000 2.694 159 R HA 0.406 4.746 4.340 0.001 0.000 0.268 159 R C -0.602 175.760 176.300 0.102 0.000 1.061 159 R CA -0.260 55.897 56.100 0.095 0.000 1.133 159 R CB 0.675 31.016 30.300 0.069 0.000 1.020 159 R HN 0.496 nan 8.270 nan 0.000 0.475 160 L N 1.657 122.939 121.223 0.098 0.000 2.329 160 L HA 0.263 4.604 4.340 0.001 0.000 0.279 160 L C -0.085 176.855 176.870 0.118 0.000 1.014 160 L CA -0.925 53.982 54.840 0.112 0.000 0.814 160 L CB 1.539 43.666 42.059 0.113 0.000 1.257 160 L HN 0.616 nan 8.230 nan 0.000 0.424 161 H N 5.046 124.145 119.070 0.050 0.000 2.815 161 H HA 0.064 4.620 4.556 0.001 0.000 0.350 161 H C -1.827 173.522 175.328 0.035 0.000 1.080 161 H CA -0.649 55.421 56.048 0.037 0.000 1.433 161 H CB 1.183 30.964 29.762 0.031 0.000 1.432 161 H HN 0.298 nan 8.280 nan 0.000 0.592 162 P HA -0.201 nan 4.420 nan 0.000 0.217 162 P C 1.081 178.347 177.300 -0.057 0.000 1.151 162 P CA 2.118 65.083 63.100 -0.224 0.000 0.849 162 P CB 0.205 31.715 31.700 -0.318 0.000 0.787 163 T N -1.970 112.636 114.554 0.086 0.000 2.915 163 T HA -0.045 4.306 4.350 0.001 0.000 0.269 163 T C 1.700 176.456 174.700 0.092 0.000 1.071 163 T CA 1.453 63.657 62.100 0.173 0.000 1.132 163 T CB -0.484 68.574 68.868 0.318 0.000 0.878 163 T HN 0.115 nan 8.240 nan 0.000 0.479 164 S N 0.792 116.553 115.700 0.101 0.000 2.535 164 S HA 0.100 4.571 4.470 0.001 0.000 0.214 164 S C 1.940 176.534 174.600 -0.010 0.000 0.980 164 S CA -0.123 58.078 58.200 0.002 0.000 0.907 164 S CB 0.046 63.277 63.200 0.052 0.000 0.790 164 S HN 0.486 nan 8.310 nan 0.000 0.510 165 Q N 1.276 121.109 119.800 0.055 0.000 2.084 165 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 165 Q C -0.853 175.176 176.000 0.049 0.000 0.978 165 Q CA 1.471 57.340 55.803 0.109 0.000 0.844 165 Q CB -1.164 27.618 28.738 0.073 0.000 0.898 165 Q HN 0.395 nan 8.270 nan 0.000 0.426 166 P HA -0.175 nan 4.420 nan 0.000 0.221 166 P C 1.083 178.265 177.300 -0.197 0.000 1.145 166 P CA 0.847 63.931 63.100 -0.026 0.000 0.795 166 P CB 0.014 31.741 31.700 0.045 0.000 0.775 167 L N -1.629 119.235 121.223 -0.599 0.000 2.131 167 L HA -0.059 4.281 4.340 0.001 0.000 0.210 167 L C 1.191 177.510 176.870 -0.919 0.000 1.092 167 L CA 1.843 55.897 54.840 -1.311 0.000 0.759 167 L CB -1.016 40.060 42.059 -1.638 0.000 0.903 167 L HN -0.124 nan 8.230 nan 0.000 0.435 168 F N 0.137 120.015 119.950 -0.119 0.000 2.730 168 F HA 0.485 5.012 4.527 0.001 0.000 0.295 168 F C 1.111 177.113 175.800 0.336 0.000 1.143 168 F CA -0.270 57.802 58.000 0.119 0.000 1.367 168 F CB -1.140 37.971 39.000 0.184 0.000 0.970 168 F HN 0.013 nan 8.300 nan 0.000 0.514 169 A N 1.003 124.005 122.820 0.303 0.000 2.386 169 A HA 0.594 4.914 4.320 0.001 0.000 0.248 169 A C -0.449 177.346 177.584 0.353 0.000 1.082 169 A CA -0.031 52.144 52.037 0.231 0.000 0.789 169 A CB 0.034 19.095 19.000 0.102 0.000 1.025 169 A HN 0.362 nan 8.150 nan 0.000 0.490 170 F N -1.159 118.864 119.950 0.123 0.000 2.662 170 F HA 0.695 5.223 4.527 0.001 0.000 0.312 170 F C -0.565 175.298 175.800 0.104 0.000 1.113 170 F CA -1.092 56.981 58.000 0.123 0.000 0.951 170 F CB 1.303 40.400 39.000 0.162 0.000 1.344 170 F HN 0.629 nan 8.300 nan 0.000 0.462 171 E N 2.095 122.445 120.200 0.249 0.000 2.249 171 E HA 0.162 4.513 4.350 0.001 0.000 0.280 171 E C -1.854 174.929 176.600 0.304 0.000 1.016 171 E CA -0.696 55.787 56.400 0.138 0.000 0.830 171 E CB 1.235 30.988 29.700 0.088 0.000 1.081 171 E HN 0.747 nan 8.360 nan 0.000 0.395 172 W N 6.726 128.010 121.300 -0.026 0.000 2.619 172 W HA 0.361 5.022 4.660 0.001 0.000 0.327 172 W C -1.197 175.322 176.519 0.000 0.000 1.027 172 W CA -0.757 56.606 57.345 0.030 0.000 1.233 172 W CB 1.256 30.710 29.460 -0.011 0.000 1.370 172 W HN 0.528 nan 8.180 nan 0.000 0.453 173 R N 3.446 123.451 120.500 -0.824 0.000 2.732 173 R HA 0.281 4.622 4.340 0.001 0.000 0.278 173 R C -0.903 174.897 176.300 -0.833 0.000 0.976 173 R CA -0.612 55.107 56.100 -0.634 0.000 0.963 173 R CB 1.816 31.896 30.300 -0.367 0.000 1.150 173 R HN 0.485 nan 8.270 nan 0.000 0.478 174 D N 2.225 122.371 120.400 -0.423 0.000 2.621 174 D HA 0.216 4.856 4.640 0.001 0.000 0.274 174 D C -1.973 174.233 176.300 -0.156 0.000 1.215 174 D CA -1.842 51.998 54.000 -0.267 0.000 0.810 174 D CB 1.110 41.839 40.800 -0.118 0.000 1.248 174 D HN -0.012 nan 8.370 nan 0.000 0.517 175 P HA -0.318 nan 4.420 nan 0.000 0.224 175 P C 0.960 178.219 177.300 -0.068 0.000 0.837 175 P CA 2.338 65.376 63.100 -0.103 0.000 1.060 175 P CB 0.099 31.745 31.700 -0.091 0.000 0.717 176 E N -1.743 118.426 120.200 -0.051 0.000 2.455 176 E HA -0.050 4.301 4.350 0.001 0.000 0.202 176 E C 0.843 177.425 176.600 -0.030 0.000 1.045 176 E CA 1.027 57.407 56.400 -0.034 0.000 0.872 176 E CB -0.397 29.290 29.700 -0.022 0.000 0.792 176 E HN 0.139 nan 8.360 nan 0.000 0.542 177 M N 0.044 119.621 119.600 -0.038 0.000 2.649 177 M HA 0.262 4.742 4.480 0.001 0.000 0.135 177 M C -1.354 174.926 176.300 -0.034 0.000 0.866 177 M CA 0.192 55.474 55.300 -0.030 0.000 0.667 177 M CB 0.613 33.204 32.600 -0.016 0.000 2.775 177 M HN 0.139 nan 8.290 nan 0.000 0.333 178 G N 4.197 112.968 108.800 -0.048 0.000 2.432 178 G HA2 0.757 4.717 3.960 0.001 0.000 0.331 178 G HA3 0.757 4.717 3.960 0.001 0.000 0.331 178 G C -0.421 174.467 174.900 -0.021 0.000 1.170 178 G CA -0.670 44.398 45.100 -0.053 0.000 0.943 178 G HN 0.668 nan 8.290 nan 0.000 0.483 179 I N 1.785 122.363 120.570 0.014 0.000 2.575 179 I HA 0.041 4.212 4.170 0.001 0.000 0.285 179 I C 1.873 177.993 176.117 0.005 0.000 1.085 179 I CA 0.386 61.697 61.300 0.019 0.000 1.403 179 I CB 1.387 39.414 38.000 0.045 0.000 1.409 179 I HN 0.938 nan 8.210 nan 0.000 0.557 180 S N 5.173 120.867 115.700 -0.009 0.000 4.087 180 S HA -0.345 4.125 4.470 0.001 0.000 0.538 180 S C 1.113 175.700 174.600 -0.023 0.000 0.945 180 S CA 1.590 59.778 58.200 -0.019 0.000 3.411 180 S CB -1.363 61.821 63.200 -0.026 0.000 2.332 180 S HN 1.110 nan 8.310 nan 0.000 0.465 181 G N 0.411 109.196 108.800 -0.025 0.000 4.314 181 G HA2 0.292 4.252 3.960 0.001 0.000 0.166 181 G HA3 0.292 4.252 3.960 0.001 0.000 0.166 181 G C -0.478 174.400 174.900 -0.037 0.000 1.213 181 G CA 0.158 45.242 45.100 -0.027 0.000 1.027 181 G HN 0.759 nan 8.290 nan 0.000 0.352 182 Q N 0.469 120.227 119.800 -0.071 0.000 2.259 182 Q HA 0.725 5.066 4.340 0.001 0.000 0.246 182 Q C -0.876 174.967 176.000 -0.262 0.000 0.920 182 Q CA 0.041 55.754 55.803 -0.150 0.000 0.895 182 Q CB 2.011 30.691 28.738 -0.098 0.000 1.220 182 Q HN 0.316 nan 8.270 nan 0.000 0.439 183 L N 0.285 121.181 121.223 -0.546 0.000 2.350 183 L HA 0.712 5.052 4.340 0.001 0.000 0.260 183 L C -0.267 176.167 176.870 -0.726 0.000 1.015 183 L CA -0.664 53.776 54.840 -0.666 0.000 0.821 183 L CB 2.505 44.019 42.059 -0.909 0.000 1.370 183 L HN 0.580 nan 8.230 nan 0.000 0.416 184 T N -0.833 113.440 114.554 -0.467 0.000 2.787 184 T HA 0.557 4.907 4.350 0.001 0.000 0.297 184 T C -1.992 172.541 174.700 -0.279 0.000 1.221 184 T CA -0.399 61.557 62.100 -0.240 0.000 1.006 184 T CB 1.045 69.913 68.868 0.001 0.000 1.328 184 T HN 0.377 nan 8.240 nan 0.000 0.509 185 W N 1.203 122.568 121.300 0.109 0.000 2.381 185 W HA 0.440 5.101 4.660 0.001 0.000 0.329 185 W C 1.510 178.031 176.519 0.004 0.000 1.157 185 W CA -0.373 56.993 57.345 0.035 0.000 1.240 185 W CB 0.827 30.300 29.460 0.022 0.000 1.199 185 W HN 0.761 nan 8.180 nan 0.000 0.579 186 T N -1.555 113.107 114.554 0.180 0.000 3.069 186 T HA 0.316 4.667 4.350 0.001 0.000 0.252 186 T C 0.533 175.304 174.700 0.119 0.000 1.053 186 T CA -0.210 61.949 62.100 0.099 0.000 0.964 186 T CB 0.091 68.974 68.868 0.024 0.000 1.005 186 T HN 0.174 nan 8.240 nan 0.000 0.532 187 R N 0.406 121.012 120.500 0.176 0.000 2.888 187 R HA 0.534 4.875 4.340 0.001 0.000 0.266 187 R C -0.986 175.395 176.300 0.135 0.000 1.020 187 R CA -1.476 54.730 56.100 0.177 0.000 0.963 187 R CB 0.851 31.294 30.300 0.238 0.000 1.197 187 R HN 0.172 nan 8.270 nan 0.000 0.481 188 L N 5.015 126.300 121.223 0.103 0.000 2.628 188 L HA 0.088 4.428 4.340 0.001 0.000 0.274 188 L C -2.023 174.780 176.870 -0.111 0.000 1.209 188 L CA -0.316 54.487 54.840 -0.061 0.000 0.930 188 L CB 0.007 42.068 42.059 0.004 0.000 1.183 188 L HN 0.396 nan 8.230 nan 0.000 0.492 189 P HA 0.178 nan 4.420 nan 0.000 0.283 189 P C -1.325 175.735 177.300 -0.400 0.000 1.278 189 P CA -0.740 61.990 63.100 -0.618 0.000 0.834 189 P CB 0.895 31.851 31.700 -1.239 0.000 1.150 190 Q N -0.413 119.154 119.800 -0.388 0.000 2.354 190 Q HA 0.361 4.701 4.340 0.001 0.000 0.244 190 Q C 1.327 177.234 176.000 -0.154 0.000 0.969 190 Q CA 0.624 56.325 55.803 -0.170 0.000 0.885 190 Q CB 0.267 28.883 28.738 -0.203 0.000 1.241 190 Q HN 0.942 nan 8.270 nan 0.000 0.461 191 G N 1.419 110.189 108.800 -0.051 0.000 2.241 191 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 191 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 191 G C -0.239 174.706 174.900 0.075 0.000 0.998 191 G CA 0.070 45.171 45.100 0.001 0.000 0.621 191 G HN 0.516 nan 8.290 nan 0.000 0.519 192 F N 3.647 123.502 119.950 -0.158 0.000 2.445 192 F HA 0.493 5.021 4.527 0.001 0.000 0.359 192 F C 1.873 177.602 175.800 -0.119 0.000 1.101 192 F CA -0.769 57.166 58.000 -0.108 0.000 1.177 192 F CB 0.882 39.732 39.000 -0.249 0.000 1.110 192 F HN 0.305 nan 8.300 nan 0.000 0.522 193 K N 2.779 122.951 120.400 -0.380 0.000 2.160 193 K HA -0.238 4.082 4.320 0.001 0.000 0.206 193 K C 0.509 176.710 176.600 -0.664 0.000 1.047 193 K CA 2.094 58.116 56.287 -0.443 0.000 0.930 193 K CB -0.268 32.070 32.500 -0.270 0.000 0.720 193 K HN 0.486 nan 8.250 nan 0.000 0.450 194 N N 0.304 118.232 118.700 -1.287 0.000 2.280 194 N HA 0.084 4.824 4.740 0.001 0.000 0.192 194 N C 0.772 175.909 175.510 -0.622 0.000 1.109 194 N CA 0.251 52.789 53.050 -0.854 0.000 0.855 194 N CB 0.649 38.702 38.487 -0.724 0.000 0.974 194 N HN 0.203 nan 8.380 nan 0.000 0.482 195 S N 1.567 116.857 115.700 -0.683 0.000 2.356 195 S HA -0.046 4.424 4.470 0.001 0.000 0.223 195 S C -0.646 173.504 174.600 -0.750 0.000 1.032 195 S CA 1.099 58.844 58.200 -0.757 0.000 1.005 195 S CB -0.866 61.586 63.200 -1.247 0.000 0.867 195 S HN 0.298 nan 8.310 nan 0.000 0.449 196 P HA -0.068 nan 4.420 nan 0.000 0.214 196 P C 1.478 178.747 177.300 -0.051 0.000 1.163 196 P CA 1.419 64.463 63.100 -0.094 0.000 0.889 196 P CB -0.286 31.375 31.700 -0.064 0.000 0.790 197 T N -0.314 114.161 114.554 -0.132 0.000 2.746 197 T HA -0.092 4.258 4.350 0.001 0.000 0.267 197 T C 1.752 176.422 174.700 -0.050 0.000 1.039 197 T CA 1.123 63.168 62.100 -0.092 0.000 1.142 197 T CB -0.949 67.842 68.868 -0.127 0.000 0.866 197 T HN 0.046 nan 8.240 nan 0.000 0.444 198 L N -0.246 120.936 121.223 -0.068 0.000 2.093 198 L HA 0.007 4.347 4.340 0.001 0.000 0.208 198 L C 2.249 179.134 176.870 0.026 0.000 1.085 198 L CA 1.138 55.968 54.840 -0.018 0.000 0.755 198 L CB -0.521 41.536 42.059 -0.004 0.000 0.904 198 L HN 0.202 nan 8.230 nan 0.000 0.435 199 F N 1.247 121.170 119.950 -0.044 0.000 2.113 199 F HA -0.228 4.300 4.527 0.001 0.000 0.297 199 F C 2.182 178.008 175.800 0.044 0.000 1.103 199 F CA 1.887 59.923 58.000 0.060 0.000 1.248 199 F CB -0.203 38.922 39.000 0.207 0.000 0.999 199 F HN 0.078 nan 8.300 nan 0.000 0.475 200 D N 0.003 120.436 120.400 0.056 0.000 2.123 200 D HA -0.212 4.428 4.640 0.001 0.000 0.196 200 D C 2.048 178.347 176.300 -0.002 0.000 0.992 200 D CA 1.890 55.892 54.000 0.004 0.000 0.833 200 D CB -0.115 40.729 40.800 0.074 0.000 0.954 200 D HN 0.502 nan 8.370 nan 0.000 0.455 201 E N -0.256 119.941 120.200 -0.005 0.000 2.106 201 E HA -0.111 4.239 4.350 0.001 0.000 0.192 201 E C 2.119 178.703 176.600 -0.028 0.000 0.984 201 E CA 0.823 57.230 56.400 0.011 0.000 0.806 201 E CB -0.119 29.574 29.700 -0.011 0.000 0.750 201 E HN 0.339 nan 8.360 nan 0.000 0.458 202 A N 1.338 124.089 122.820 -0.116 0.000 1.898 202 A HA -0.138 4.182 4.320 0.001 0.000 0.216 202 A C 2.160 179.636 177.584 -0.181 0.000 1.181 202 A CA 0.861 52.828 52.037 -0.116 0.000 0.620 202 A CB -0.448 18.491 19.000 -0.103 0.000 0.819 202 A HN 0.195 nan 8.150 nan 0.000 0.442 203 L N -0.849 120.108 121.223 -0.443 0.000 2.093 203 L HA -0.142 4.198 4.340 0.001 0.000 0.208 203 L C 2.314 179.002 176.870 -0.303 0.000 1.085 203 L CA 1.987 56.506 54.840 -0.534 0.000 0.755 203 L CB -0.811 40.731 42.059 -0.862 0.000 0.904 203 L HN 0.503 nan 8.230 nan 0.000 0.435 204 H N -0.076 118.869 119.070 -0.207 0.000 2.352 204 H HA -0.103 4.453 4.556 0.001 0.000 0.299 204 H C 2.385 177.673 175.328 -0.066 0.000 1.097 204 H CA 1.852 57.834 56.048 -0.110 0.000 1.311 204 H CB 0.169 29.885 29.762 -0.077 0.000 1.377 204 H HN 0.374 nan 8.280 nan 0.000 0.504 205 R N 0.192 120.729 120.500 0.062 0.000 2.075 205 R HA -0.101 4.239 4.340 0.001 0.000 0.232 205 R C 1.776 178.098 176.300 0.037 0.000 1.126 205 R CA 1.291 57.417 56.100 0.044 0.000 0.963 205 R CB 0.008 30.325 30.300 0.029 0.000 0.858 205 R HN 0.282 nan 8.270 nan 0.000 0.435 206 D N 0.464 120.874 120.400 0.017 0.000 2.224 206 D HA -0.054 4.586 4.640 0.001 0.000 0.205 206 D C 1.417 177.734 176.300 0.028 0.000 0.965 206 D CA 0.963 54.990 54.000 0.046 0.000 0.852 206 D CB 0.201 41.075 40.800 0.123 0.000 0.947 206 D HN 0.191 nan 8.370 nan 0.000 0.494 207 L N 0.003 121.213 121.223 -0.022 0.000 2.667 207 L HA 0.300 4.641 4.340 0.001 0.000 0.232 207 L C 2.029 178.966 176.870 0.112 0.000 1.138 207 L CA -0.201 54.640 54.840 0.002 0.000 0.921 207 L CB 0.189 42.160 42.059 -0.147 0.000 1.180 207 L HN -0.111 nan 8.230 nan 0.000 0.487 208 A N 0.710 123.588 122.820 0.098 0.000 1.877 208 A HA -0.282 4.039 4.320 0.001 0.000 0.216 208 A C 1.944 179.598 177.584 0.117 0.000 1.186 208 A CA 2.269 54.371 52.037 0.108 0.000 0.620 208 A CB -0.435 18.612 19.000 0.079 0.000 0.822 208 A HN 0.423 nan 8.150 nan 0.000 0.443 209 D N -1.367 119.101 120.400 0.114 0.000 2.104 209 D HA -0.209 4.431 4.640 0.001 0.000 0.194 209 D C 1.685 178.067 176.300 0.137 0.000 0.994 209 D CA 1.670 55.729 54.000 0.100 0.000 0.830 209 D CB -0.322 40.533 40.800 0.092 0.000 0.959 209 D HN 0.375 nan 8.370 nan 0.000 0.452 210 F N 1.185 121.177 119.950 0.069 0.000 2.120 210 F HA -0.179 4.348 4.527 0.001 0.000 0.300 210 F C 2.255 178.164 175.800 0.180 0.000 1.095 210 F CA 1.636 59.727 58.000 0.152 0.000 1.249 210 F CB -0.146 38.907 39.000 0.089 0.000 0.995 210 F HN -0.116 nan 8.300 nan 0.000 0.480 211 R N 0.163 120.819 120.500 0.260 0.000 2.120 211 R HA -0.116 4.225 4.340 0.001 0.000 0.234 211 R C 2.260 178.564 176.300 0.007 0.000 1.123 211 R CA 1.821 58.003 56.100 0.137 0.000 0.975 211 R CB -0.412 29.982 30.300 0.157 0.000 0.866 211 R HN 0.403 nan 8.270 nan 0.000 0.446 212 I N 0.617 121.184 120.570 -0.004 0.000 2.286 212 I HA -0.204 3.966 4.170 0.001 0.000 0.245 212 I C 1.727 177.761 176.117 -0.137 0.000 1.104 212 I CA 0.926 62.198 61.300 -0.047 0.000 1.397 212 I CB -0.179 37.807 38.000 -0.022 0.000 1.072 212 I HN 0.095 nan 8.210 nan 0.000 0.417 213 Q N 0.253 119.914 119.800 -0.232 0.000 2.482 213 Q HA -0.008 4.332 4.340 0.001 0.000 0.209 213 Q C 0.071 175.581 176.000 -0.817 0.000 0.961 213 Q CA 0.911 56.441 55.803 -0.454 0.000 0.945 213 Q CB -0.189 28.262 28.738 -0.479 0.000 1.012 213 Q HN 0.615 nan 8.270 nan 0.000 0.515 214 H N -1.153 117.735 119.070 -0.304 0.000 2.616 214 H HA 0.210 4.766 4.556 0.001 0.000 0.229 214 H C -1.844 173.381 175.328 -0.171 0.000 1.418 214 H CA -1.606 54.256 56.048 -0.310 0.000 1.248 214 H CB 1.110 30.498 29.762 -0.624 0.000 1.822 214 H HN 0.002 nan 8.280 nan 0.000 0.522 215 P HA -0.154 nan 4.420 nan 0.000 0.218 215 P C 1.157 178.477 177.300 0.034 0.000 1.148 215 P CA 1.317 64.412 63.100 -0.007 0.000 0.822 215 P CB 0.266 31.954 31.700 -0.020 0.000 0.784 216 D N -1.655 118.777 120.400 0.053 0.000 2.349 216 D HA -0.017 4.624 4.640 0.001 0.000 0.224 216 D C 0.476 176.891 176.300 0.192 0.000 1.029 216 D CA 0.375 54.445 54.000 0.117 0.000 0.879 216 D CB -0.582 40.267 40.800 0.082 0.000 0.906 216 D HN 0.194 nan 8.370 nan 0.000 0.528 217 L N 0.109 121.401 121.223 0.115 0.000 2.322 217 L HA 0.413 4.753 4.340 0.001 0.000 0.269 217 L C -0.145 176.734 176.870 0.015 0.000 1.012 217 L CA -1.168 53.737 54.840 0.109 0.000 0.815 217 L CB 2.071 44.181 42.059 0.085 0.000 1.295 217 L HN -0.166 nan 8.230 nan 0.000 0.438 218 I N 3.129 123.682 120.570 -0.029 0.000 2.362 218 I HA 0.340 4.510 4.170 0.001 0.000 0.289 218 I C -0.774 175.343 176.117 0.001 0.000 0.994 218 I CA -0.424 60.826 61.300 -0.083 0.000 1.158 218 I CB 1.709 39.584 38.000 -0.208 0.000 1.315 218 I HN 0.290 nan 8.210 nan 0.000 0.451 219 L N 8.168 129.404 121.223 0.022 0.000 2.343 219 L HA 0.559 4.900 4.340 0.001 0.000 0.278 219 L C -1.343 175.525 176.870 -0.003 0.000 0.996 219 L CA -0.400 54.447 54.840 0.012 0.000 0.831 219 L CB 1.411 43.508 42.059 0.064 0.000 1.232 219 L HN 0.294 nan 8.230 nan 0.000 0.413 220 L N 4.759 125.963 121.223 -0.033 0.000 2.307 220 L HA 0.570 4.911 4.340 0.001 0.000 0.284 220 L C -0.234 176.675 176.870 0.065 0.000 1.023 220 L CA 0.074 54.936 54.840 0.037 0.000 0.810 220 L CB 1.700 43.794 42.059 0.060 0.000 1.231 220 L HN 0.616 nan 8.230 nan 0.000 0.423 221 Q N 2.922 122.778 119.800 0.094 0.000 2.331 221 Q HA 0.382 4.722 4.340 0.001 0.000 0.267 221 Q C -1.617 174.515 176.000 0.220 0.000 1.006 221 Q CA -0.585 55.254 55.803 0.061 0.000 0.818 221 Q CB 2.601 31.200 28.738 -0.232 0.000 1.276 221 Q HN 0.472 nan 8.270 nan 0.000 0.450 222 Y N 4.105 124.463 120.300 0.097 0.000 2.609 222 Y HA 0.258 4.809 4.550 0.001 0.000 0.350 222 Y C 0.149 176.095 175.900 0.077 0.000 1.050 222 Y CA -0.411 57.732 58.100 0.071 0.000 1.290 222 Y CB -0.131 38.328 38.460 -0.000 0.000 1.094 222 Y HN 0.664 nan 8.280 nan 0.000 0.583 223 V N 0.994 120.840 119.914 -0.112 0.000 0.686 223 V HA -0.509 3.612 4.120 0.001 0.000 0.092 223 V C 1.204 177.413 176.094 0.192 0.000 0.856 223 V CA 2.146 64.478 62.300 0.054 0.000 3.113 223 V CB -1.048 30.680 31.823 -0.157 0.000 0.236 223 V HN 0.773 nan 8.190 nan 0.000 0.173 224 D N 0.839 121.222 120.400 -0.029 0.000 2.342 224 D HA 0.153 4.793 4.640 0.001 0.000 0.221 224 D C -0.059 176.246 176.300 0.008 0.000 1.101 224 D CA 0.298 54.252 54.000 -0.077 0.000 0.837 224 D CB -0.194 40.381 40.800 -0.374 0.000 0.938 224 D HN 0.692 nan 8.370 nan 0.000 0.508 225 D N 1.080 121.546 120.400 0.109 0.000 2.392 225 D HA 0.322 4.962 4.640 0.001 0.000 0.228 225 D C -0.009 176.490 176.300 0.331 0.000 1.074 225 D CA -0.335 53.799 54.000 0.224 0.000 0.838 225 D CB 1.907 42.850 40.800 0.238 0.000 1.067 225 D HN 0.141 nan 8.370 nan 0.000 0.511 226 L N 1.964 123.296 121.223 0.183 0.000 2.334 226 L HA 0.578 4.918 4.340 0.001 0.000 0.276 226 L C -0.612 176.107 176.870 -0.251 0.000 1.014 226 L CA -1.176 53.665 54.840 0.002 0.000 0.815 226 L CB 1.873 43.871 42.059 -0.101 0.000 1.268 226 L HN 0.091 nan 8.230 nan 0.000 0.428 227 L N 3.755 124.720 121.223 -0.430 0.000 2.404 227 L HA 0.563 4.904 4.340 0.001 0.000 0.272 227 L C -1.431 175.278 176.870 -0.268 0.000 0.980 227 L CA -0.363 54.116 54.840 -0.601 0.000 0.836 227 L CB 1.748 43.081 42.059 -1.211 0.000 1.238 227 L HN 0.463 nan 8.230 nan 0.000 0.408 228 L N 5.178 126.311 121.223 -0.151 0.000 2.296 228 L HA 0.917 5.258 4.340 0.001 0.000 0.286 228 L C -0.447 176.467 176.870 0.072 0.000 1.023 228 L CA -0.083 54.736 54.840 -0.034 0.000 0.812 228 L CB 1.403 43.442 42.059 -0.033 0.000 1.223 228 L HN 0.791 nan 8.230 nan 0.000 0.421 229 A N 4.318 127.207 122.820 0.114 0.000 2.342 229 A HA 0.966 5.287 4.320 0.001 0.000 0.323 229 A C -0.732 177.016 177.584 0.275 0.000 1.125 229 A CA 0.015 52.188 52.037 0.227 0.000 0.785 229 A CB 1.254 20.400 19.000 0.243 0.000 1.221 229 A HN 1.019 nan 8.150 nan 0.000 0.463 230 A N 1.126 124.115 122.820 0.281 0.000 2.435 230 A HA 0.745 5.065 4.320 0.001 0.000 0.296 230 A C 0.715 178.363 177.584 0.107 0.000 1.147 230 A CA 0.085 52.273 52.037 0.252 0.000 0.775 230 A CB 0.625 19.693 19.000 0.113 0.000 1.340 230 A HN 0.714 nan 8.150 nan 0.000 0.427 231 T N 0.680 115.156 114.554 -0.131 0.000 2.976 231 T HA 0.129 4.479 4.350 0.001 0.000 0.257 231 T C 1.009 175.701 174.700 -0.015 0.000 1.051 231 T CA 1.451 63.434 62.100 -0.195 0.000 1.141 231 T CB -0.225 68.448 68.868 -0.325 0.000 0.881 231 T HN 1.040 nan 8.240 nan 0.000 0.461 232 S N 0.095 115.664 115.700 -0.218 0.000 2.638 232 S HA 0.483 4.953 4.470 0.001 0.000 0.302 232 S C 0.749 174.691 174.600 -1.097 0.000 1.096 232 S CA -0.885 56.969 58.200 -0.576 0.000 0.953 232 S CB 2.549 65.541 63.200 -0.347 0.000 1.107 232 S HN 0.242 nan 8.310 nan 0.000 0.503 233 E N -0.286 118.831 120.200 -1.804 0.000 2.051 233 E HA -0.172 4.178 4.350 0.001 0.000 0.192 233 E C 1.778 178.029 176.600 -0.582 0.000 0.991 233 E CA 1.236 56.676 56.400 -1.601 0.000 0.799 233 E CB -0.215 28.512 29.700 -1.621 0.000 0.748 233 E HN 0.614 nan 8.360 nan 0.000 0.449 234 L N 1.667 122.636 121.223 -0.424 0.000 2.012 234 L HA -0.212 4.128 4.340 0.001 0.000 0.210 234 L C 1.678 178.480 176.870 -0.112 0.000 1.073 234 L CA 2.154 56.879 54.840 -0.190 0.000 0.748 234 L CB -0.522 41.446 42.059 -0.151 0.000 0.891 234 L HN 0.109 nan 8.230 nan 0.000 0.431 235 D N -1.206 119.108 120.400 -0.143 0.000 2.123 235 D HA -0.242 4.399 4.640 0.001 0.000 0.196 235 D C 2.372 178.666 176.300 -0.009 0.000 0.992 235 D CA 1.557 55.522 54.000 -0.058 0.000 0.833 235 D CB -0.701 40.061 40.800 -0.064 0.000 0.954 235 D HN 0.545 nan 8.370 nan 0.000 0.455 236 C N 0.646 119.926 119.300 -0.035 0.000 2.435 236 C HA -0.091 4.369 4.460 0.001 0.000 0.279 236 C C 2.509 177.557 174.990 0.098 0.000 1.321 236 C CA 0.737 59.783 59.018 0.047 0.000 1.752 236 C CB -0.953 26.841 27.740 0.091 0.000 1.959 236 C HN 0.311 nan 8.230 nan 0.000 0.500 237 Q N -0.254 119.616 119.800 0.118 0.000 2.016 237 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 237 Q C 2.369 178.560 176.000 0.319 0.000 0.978 237 Q CA 1.716 57.706 55.803 0.312 0.000 0.833 237 Q CB -0.251 28.614 28.738 0.211 0.000 0.895 237 Q HN 0.740 nan 8.270 nan 0.000 0.427 238 Q N -0.170 119.727 119.800 0.161 0.000 2.172 238 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 238 Q C 2.166 178.241 176.000 0.126 0.000 0.964 238 Q CA 1.088 56.977 55.803 0.142 0.000 0.855 238 Q CB -0.185 28.605 28.738 0.086 0.000 0.918 238 Q HN 0.458 nan 8.270 nan 0.000 0.444 239 G N 0.677 109.526 108.800 0.083 0.000 2.421 239 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 239 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 239 G C 1.418 176.351 174.900 0.055 0.000 1.171 239 G CA 1.294 46.405 45.100 0.019 0.000 0.775 239 G HN 0.243 nan 8.290 nan 0.000 0.543 240 T N 0.730 115.327 114.554 0.073 0.000 2.720 240 T HA -0.098 4.253 4.350 0.001 0.000 0.268 240 T C 2.482 177.177 174.700 -0.008 0.000 1.037 240 T CA 1.182 63.275 62.100 -0.013 0.000 1.144 240 T CB -0.150 68.645 68.868 -0.122 0.000 0.864 240 T HN 0.256 nan 8.240 nan 0.000 0.444 241 R N 1.014 121.646 120.500 0.219 0.000 2.083 241 R HA -0.027 4.313 4.340 0.001 0.000 0.237 241 R C 2.855 179.072 176.300 -0.138 0.000 1.137 241 R CA 1.443 57.602 56.100 0.099 0.000 0.951 241 R CB -0.599 29.970 30.300 0.448 0.000 0.851 241 R HN 0.383 nan 8.270 nan 0.000 0.434 242 A N 1.320 124.169 122.820 0.049 0.000 1.902 242 A HA -0.158 4.162 4.320 0.001 0.000 0.217 242 A C 2.124 179.750 177.584 0.071 0.000 1.181 242 A CA 1.097 53.206 52.037 0.121 0.000 0.623 242 A CB -0.441 18.657 19.000 0.164 0.000 0.818 242 A HN 0.236 nan 8.150 nan 0.000 0.443 243 L N -0.258 120.929 121.223 -0.060 0.000 2.027 243 L HA -0.069 4.271 4.340 0.001 0.000 0.206 243 L C 2.290 178.905 176.870 -0.425 0.000 1.074 243 L CA 1.613 56.183 54.840 -0.450 0.000 0.745 243 L CB -0.496 41.238 42.059 -0.542 0.000 0.898 243 L HN 0.398 nan 8.230 nan 0.000 0.433 244 L N -0.821 120.107 121.223 -0.493 0.000 2.017 244 L HA -0.241 4.100 4.340 0.001 0.000 0.208 244 L C 2.669 179.249 176.870 -0.484 0.000 1.073 244 L CA 1.565 56.021 54.840 -0.641 0.000 0.745 244 L CB -0.681 40.770 42.059 -1.013 0.000 0.894 244 L HN 0.401 nan 8.230 nan 0.000 0.432 245 Q N 0.106 119.653 119.800 -0.423 0.000 2.030 245 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 245 Q C 2.048 178.028 176.000 -0.034 0.000 0.986 245 Q CA 2.774 58.529 55.803 -0.080 0.000 0.843 245 Q CB -0.605 28.186 28.738 0.088 0.000 0.904 245 Q HN 0.356 nan 8.270 nan 0.000 0.420 246 T N 1.188 115.718 114.554 -0.040 0.000 2.684 246 T HA -0.123 4.228 4.350 0.001 0.000 0.267 246 T C 1.795 176.479 174.700 -0.027 0.000 1.036 246 T CA 1.508 63.608 62.100 0.001 0.000 1.148 246 T CB -0.372 68.509 68.868 0.021 0.000 0.863 246 T HN 0.234 nan 8.240 nan 0.000 0.436 247 L N 0.612 121.767 121.223 -0.114 0.000 2.042 247 L HA -0.065 4.275 4.340 0.001 0.000 0.210 247 L C 3.013 179.903 176.870 0.034 0.000 1.076 247 L CA 1.485 56.305 54.840 -0.033 0.000 0.749 247 L CB -0.973 40.989 42.059 -0.161 0.000 0.893 247 L HN 0.376 nan 8.230 nan 0.000 0.432 248 G N -0.418 108.352 108.800 -0.049 0.000 2.418 248 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 248 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 248 G C 1.396 176.303 174.900 0.011 0.000 1.158 248 G CA 0.620 45.708 45.100 -0.019 0.000 0.771 248 G HN 0.328 nan 8.290 nan 0.000 0.545 249 N N 0.507 119.222 118.700 0.024 0.000 2.244 249 N HA -0.011 4.730 4.740 0.001 0.000 0.183 249 N C 2.197 177.717 175.510 0.017 0.000 1.016 249 N CA 0.605 53.673 53.050 0.030 0.000 0.866 249 N CB -0.182 38.333 38.487 0.047 0.000 0.980 249 N HN 0.292 nan 8.380 nan 0.000 0.430 250 L N -0.417 120.826 121.223 0.034 0.000 2.376 250 L HA 0.058 4.399 4.340 0.001 0.000 0.219 250 L C 1.401 178.170 176.870 -0.168 0.000 1.133 250 L CA 0.728 55.575 54.840 0.012 0.000 0.816 250 L CB -0.190 41.980 42.059 0.186 0.000 0.933 250 L HN 0.273 nan 8.230 nan 0.000 0.449 251 G N -2.072 106.635 108.800 -0.154 0.000 2.175 251 G HA2 -0.235 3.725 3.960 0.001 0.000 0.182 251 G HA3 -0.235 3.725 3.960 0.001 0.000 0.182 251 G C -0.114 174.607 174.900 -0.298 0.000 1.003 251 G CA -0.640 44.318 45.100 -0.237 0.000 0.666 251 G HN 0.154 nan 8.290 nan 0.000 0.506 252 Y N 0.600 120.910 120.300 0.016 0.000 2.374 252 Y HA 0.842 5.393 4.550 0.001 0.000 0.322 252 Y C 0.977 176.870 175.900 -0.012 0.000 1.275 252 Y CA -0.712 57.405 58.100 0.028 0.000 1.307 252 Y CB 0.851 39.325 38.460 0.023 0.000 1.282 252 Y HN -0.010 nan 8.280 nan 0.000 0.509 253 R N 0.988 121.589 120.500 0.169 0.000 2.574 253 R HA 0.720 5.060 4.340 0.001 0.000 0.288 253 R C -1.220 175.123 176.300 0.071 0.000 1.004 253 R CA -1.104 55.046 56.100 0.083 0.000 0.895 253 R CB 1.838 32.197 30.300 0.098 0.000 1.191 253 R HN 0.765 nan 8.270 nan 0.000 0.444 254 A N 1.262 124.102 122.820 0.034 0.000 2.312 254 A HA 0.448 4.768 4.320 0.001 0.000 0.328 254 A C -0.030 177.781 177.584 0.378 0.000 1.158 254 A CA -0.471 51.630 52.037 0.108 0.000 0.821 254 A CB 1.332 20.288 19.000 -0.074 0.000 1.170 254 A HN 0.552 nan 8.150 nan 0.000 0.490 255 S N 1.493 117.370 115.700 0.295 0.000 2.405 255 S HA 0.377 4.847 4.470 0.001 0.000 0.291 255 S C 1.270 176.005 174.600 0.225 0.000 1.137 255 S CA -0.062 58.279 58.200 0.236 0.000 1.061 255 S CB 0.146 63.407 63.200 0.100 0.000 1.001 255 S HN 1.303 nan 8.310 nan 0.000 0.507 256 A N 5.523 128.383 122.820 0.065 0.000 1.972 256 A HA -0.071 4.250 4.320 0.001 0.000 0.219 256 A C 2.059 179.454 177.584 -0.316 0.000 1.169 256 A CA 1.835 53.508 52.037 -0.607 0.000 0.635 256 A CB -0.556 17.918 19.000 -0.875 0.000 0.810 256 A HN 0.796 nan 8.150 nan 0.000 0.446 257 K N 0.423 120.739 120.400 -0.140 0.000 2.032 257 K HA -0.129 4.191 4.320 0.001 0.000 0.209 257 K C 1.755 178.317 176.600 -0.064 0.000 1.048 257 K CA 2.145 58.378 56.287 -0.090 0.000 0.927 257 K CB -0.226 32.248 32.500 -0.043 0.000 0.712 257 K HN 0.476 nan 8.250 nan 0.000 0.441 258 K N 0.124 120.507 120.400 -0.028 0.000 2.305 258 K HA 0.202 4.523 4.320 0.001 0.000 0.199 258 K C 0.339 176.936 176.600 -0.005 0.000 1.047 258 K CA 0.348 56.630 56.287 -0.009 0.000 0.976 258 K CB 0.071 32.578 32.500 0.011 0.000 0.765 258 K HN 0.210 nan 8.250 nan 0.000 0.474 259 A N 2.318 125.136 122.820 -0.003 0.000 2.598 259 A HA -0.125 4.195 4.320 0.001 0.000 0.239 259 A C -0.354 177.209 177.584 -0.035 0.000 1.032 259 A CA 0.675 52.720 52.037 0.013 0.000 0.760 259 A CB -0.041 18.972 19.000 0.022 0.000 0.946 259 A HN 0.288 nan 8.150 nan 0.000 0.512 260 Q N 1.880 121.664 119.800 -0.027 0.000 2.454 260 Q HA 0.465 4.805 4.340 0.001 0.000 0.255 260 Q C -1.028 174.933 176.000 -0.065 0.000 1.034 260 Q CA 0.004 55.787 55.803 -0.033 0.000 0.736 260 Q CB 1.362 30.098 28.738 -0.005 0.000 1.210 260 Q HN 0.741 nan 8.270 nan 0.000 0.500 261 I N 0.633 121.129 120.570 -0.123 0.000 2.385 261 I HA 0.160 4.331 4.170 0.001 0.000 0.294 261 I C 0.416 176.488 176.117 -0.074 0.000 0.988 261 I CA -0.875 60.291 61.300 -0.222 0.000 1.265 261 I CB 1.493 39.148 38.000 -0.575 0.000 1.388 261 I HN 0.722 nan 8.210 nan 0.000 0.480 262 C N 4.645 123.934 119.300 -0.017 0.000 3.267 262 C HA -0.165 4.296 4.460 0.001 0.000 0.260 262 C C 0.564 175.700 174.990 0.242 0.000 1.396 262 C CA 0.244 59.364 59.018 0.169 0.000 2.176 262 C CB -2.741 25.125 27.740 0.210 0.000 1.417 262 C HN 0.638 nan 8.230 nan 0.000 0.517 263 Q N -0.138 119.747 119.800 0.142 0.000 2.266 263 Q HA 0.331 4.672 4.340 0.001 0.000 0.261 263 Q C 0.771 176.743 176.000 -0.045 0.000 0.985 263 Q CA -0.383 55.461 55.803 0.068 0.000 0.873 263 Q CB 1.131 29.903 28.738 0.056 0.000 1.306 263 Q HN 0.551 nan 8.270 nan 0.000 0.447 264 K N 0.612 120.864 120.400 -0.247 0.000 2.417 264 K HA 0.058 4.379 4.320 0.001 0.000 0.196 264 K C 0.149 176.691 176.600 -0.096 0.000 1.023 264 K CA 0.230 56.242 56.287 -0.459 0.000 1.122 264 K CB 0.645 32.706 32.500 -0.733 0.000 0.850 264 K HN 0.464 nan 8.250 nan 0.000 0.521 265 Q N 1.195 121.018 119.800 0.038 0.000 2.296 265 Q HA 0.250 4.590 4.340 0.001 0.000 0.254 265 Q C -1.577 174.470 176.000 0.078 0.000 0.936 265 Q CA -0.554 55.298 55.803 0.081 0.000 0.834 265 Q CB 1.859 30.603 28.738 0.009 0.000 1.340 265 Q HN 0.023 nan 8.270 nan 0.000 0.428 266 V N -0.047 119.903 119.914 0.061 0.000 3.159 266 V HA 0.686 4.807 4.120 0.001 0.000 0.308 266 V C -1.341 174.756 176.094 0.005 0.000 1.190 266 V CA -1.139 61.175 62.300 0.024 0.000 1.037 266 V CB 2.199 34.033 31.823 0.019 0.000 1.060 266 V HN 0.675 nan 8.190 nan 0.000 0.437 267 K N 1.756 122.174 120.400 0.029 0.000 2.213 267 K HA 0.637 4.958 4.320 0.001 0.000 0.270 267 K C -1.836 174.837 176.600 0.121 0.000 1.002 267 K CA -0.444 55.871 56.287 0.047 0.000 0.868 267 K CB 1.660 34.173 32.500 0.021 0.000 1.093 267 K HN 0.785 nan 8.250 nan 0.000 0.454 268 Y N 3.177 123.450 120.300 -0.045 0.000 2.401 268 Y HA 0.183 4.733 4.550 0.001 0.000 0.330 268 Y C -0.164 175.733 175.900 -0.004 0.000 1.071 268 Y CA -1.197 56.873 58.100 -0.050 0.000 1.049 268 Y CB 0.794 39.189 38.460 -0.107 0.000 1.239 268 Y HN 0.633 nan 8.280 nan 0.000 0.437 269 L N 6.372 127.315 121.223 -0.468 0.000 3.678 269 L HA -0.319 4.022 4.340 0.001 0.000 0.425 269 L C 1.112 177.869 176.870 -0.189 0.000 1.240 269 L CA 1.216 55.785 54.840 -0.451 0.000 0.876 269 L CB -1.699 39.904 42.059 -0.760 0.000 1.766 269 L HN 1.228 nan 8.230 nan 0.000 0.917 270 G N -2.417 106.291 108.800 -0.154 0.000 2.184 270 G HA2 -0.343 3.617 3.960 0.001 0.000 0.264 270 G HA3 -0.343 3.617 3.960 0.001 0.000 0.264 270 G C -0.045 174.688 174.900 -0.277 0.000 0.975 270 G CA 0.554 45.527 45.100 -0.213 0.000 0.642 270 G HN 0.468 nan 8.290 nan 0.000 0.536 271 Y N -1.307 118.918 120.300 -0.125 0.000 2.457 271 Y HA 0.710 5.260 4.550 0.001 0.000 0.333 271 Y C 0.244 176.101 175.900 -0.072 0.000 1.119 271 Y CA -1.206 56.836 58.100 -0.097 0.000 1.143 271 Y CB 1.743 40.134 38.460 -0.116 0.000 1.230 271 Y HN 0.167 nan 8.280 nan 0.000 0.469 272 L N 3.322 124.610 121.223 0.108 0.000 2.276 272 L HA 0.507 4.848 4.340 0.001 0.000 0.286 272 L C -1.710 175.173 176.870 0.023 0.000 1.024 272 L CA -0.547 54.317 54.840 0.040 0.000 0.826 272 L CB 0.379 42.448 42.059 0.016 0.000 1.211 272 L HN 0.438 nan 8.230 nan 0.000 0.422 273 L N 6.012 127.211 121.223 -0.039 0.000 2.260 273 L HA 0.560 4.900 4.340 0.001 0.000 0.289 273 L C -0.177 176.694 176.870 0.003 0.000 1.057 273 L CA 0.196 54.968 54.840 -0.113 0.000 0.811 273 L CB 0.817 42.614 42.059 -0.436 0.000 1.184 273 L HN 0.599 nan 8.230 nan 0.000 0.429 274 K N 2.813 123.236 120.400 0.039 0.000 2.565 274 K HA 0.306 4.626 4.320 0.001 0.000 0.251 274 K C -0.393 176.230 176.600 0.040 0.000 0.956 274 K CA -0.391 55.929 56.287 0.055 0.000 0.809 274 K CB 1.040 33.550 32.500 0.018 0.000 1.267 274 K HN 0.618 nan 8.250 nan 0.000 0.438 275 E N 1.913 122.128 120.200 0.025 0.000 3.065 275 E HA -0.279 4.071 4.350 0.001 0.000 0.277 275 E C 0.501 177.116 176.600 0.026 0.000 1.008 275 E CA 0.817 57.217 56.400 -0.000 0.000 0.864 275 E CB -1.507 28.187 29.700 -0.010 0.000 1.439 275 E HN 1.155 nan 8.360 nan 0.000 0.445 276 G N -0.568 108.278 108.800 0.077 0.000 2.159 276 G HA2 -0.330 3.631 3.960 0.001 0.000 0.256 276 G HA3 -0.330 3.631 3.960 0.001 0.000 0.256 276 G C 0.110 175.019 174.900 0.016 0.000 0.977 276 G CA 0.518 45.662 45.100 0.073 0.000 0.652 276 G HN 0.177 nan 8.290 nan 0.000 0.531 277 Q N 0.123 119.927 119.800 0.007 0.000 2.227 277 Q HA 0.687 5.027 4.340 0.001 0.000 0.245 277 Q C 1.165 177.148 176.000 -0.029 0.000 0.926 277 Q CA -0.228 55.569 55.803 -0.010 0.000 0.895 277 Q CB 1.062 29.802 28.738 0.004 0.000 1.230 277 Q HN 0.623 nan 8.270 nan 0.000 0.450 278 R N 0.000 120.479 120.500 -0.034 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 278 R CB 0.000 30.375 30.300 0.125 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535