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 1qm4_1_B DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 17 G C 0.000 175.056 174.900 0.260 0.000 0.946 17 G CA 0.000 45.206 45.100 0.177 0.000 0.502 18 A N 0.253 123.188 122.820 0.192 0.000 2.587 18 A HA 0.381 4.697 4.320 -0.007 0.000 0.243 18 A C 0.180 177.937 177.584 0.289 0.000 0.998 18 A CA 1.497 53.633 52.037 0.165 0.000 0.872 18 A CB -0.460 18.599 19.000 0.099 0.000 0.859 18 A HN 1.922 nan 8.150 nan 0.000 0.458 19 F N -0.660 119.368 119.950 0.130 0.000 2.807 19 F HA 0.699 5.221 4.527 -0.007 0.000 0.316 19 F C -0.827 175.071 175.800 0.164 0.000 1.162 19 F CA -1.023 57.036 58.000 0.098 0.000 0.910 19 F CB 1.012 40.045 39.000 0.055 0.000 1.314 19 F HN 0.846 nan 8.300 nan 0.000 0.454 20 M N 1.809 121.540 119.600 0.219 0.000 2.716 20 M HA 0.868 5.344 4.480 -0.007 0.000 0.307 20 M C -2.214 174.251 176.300 0.274 0.000 1.223 20 M CA -0.585 54.804 55.300 0.148 0.000 0.871 20 M CB 3.031 35.653 32.600 0.037 0.000 1.739 20 M HN 0.782 nan 8.290 nan 0.000 0.475 21 F N -0.155 119.870 119.950 0.126 0.000 2.619 21 F HA 0.698 5.221 4.527 -0.006 0.000 0.308 21 F C -1.449 174.404 175.800 0.089 0.000 1.097 21 F CA 0.000 58.026 58.000 0.043 0.000 0.953 21 F CB 2.643 41.588 39.000 -0.092 0.000 1.287 21 F HN 0.795 nan 8.300 nan 0.000 0.446 22 T N 2.583 117.081 114.554 -0.094 0.000 2.893 22 T HA 0.723 5.069 4.350 -0.007 0.000 0.291 22 T C -1.121 173.676 174.700 0.162 0.000 1.028 22 T CA -0.697 61.438 62.100 0.058 0.000 0.995 22 T CB 1.876 70.692 68.868 -0.086 0.000 1.051 22 T HN 0.508 nan 8.240 nan 0.000 0.470 23 S N 1.085 116.918 115.700 0.222 0.000 2.618 23 S HA 0.705 5.171 4.470 -0.007 0.000 0.277 23 S C -1.238 173.428 174.600 0.109 0.000 1.138 23 S CA -1.023 57.304 58.200 0.212 0.000 0.844 23 S CB 2.033 65.414 63.200 0.301 0.000 1.127 23 S HN 0.897 nan 8.310 nan 0.000 0.474 24 E N -0.483 119.758 120.200 0.068 0.000 2.429 24 E HA 0.796 5.141 4.350 -0.007 0.000 0.276 24 E C -1.161 175.444 176.600 0.009 0.000 0.953 24 E CA -0.825 55.600 56.400 0.041 0.000 0.787 24 E CB 1.947 31.666 29.700 0.033 0.000 1.307 24 E HN 0.424 nan 8.360 nan 0.000 0.458 25 S N 0.260 115.984 115.700 0.039 0.000 2.596 25 S HA 0.643 5.108 4.470 -0.007 0.000 0.270 25 S C -1.337 173.324 174.600 0.102 0.000 1.155 25 S CA -0.176 58.081 58.200 0.095 0.000 0.827 25 S CB 1.561 64.862 63.200 0.169 0.000 1.130 25 S HN 1.086 nan 8.310 nan 0.000 0.467 26 V N 0.629 120.595 119.914 0.087 0.000 2.914 26 V HA 1.007 5.123 4.120 -0.007 0.000 0.314 26 V C 0.663 176.803 176.094 0.077 0.000 1.084 26 V CA -0.226 62.099 62.300 0.043 0.000 0.963 26 V CB 1.015 32.721 31.823 -0.196 0.000 1.025 26 V HN 1.177 nan 8.190 nan 0.000 0.432 27 G N 0.840 109.724 108.800 0.140 0.000 2.616 27 G HA2 0.375 4.331 3.960 -0.007 0.000 0.268 27 G HA3 0.375 4.331 3.960 -0.007 0.000 0.268 27 G C 0.272 175.188 174.900 0.027 0.000 1.213 27 G CA -0.125 45.042 45.100 0.111 0.000 0.926 27 G HN 0.937 nan 8.290 nan 0.000 0.523 28 E N -0.356 119.831 120.200 -0.021 0.000 2.333 28 E HA -0.058 4.288 4.350 -0.007 0.000 0.198 28 E C 2.121 178.777 176.600 0.094 0.000 1.007 28 E CA 0.775 57.166 56.400 -0.014 0.000 0.845 28 E CB 0.101 29.816 29.700 0.025 0.000 0.766 28 E HN 0.501 nan 8.360 nan 0.000 0.507 29 G N -0.212 108.681 108.800 0.155 0.000 3.126 29 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.224 29 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.224 29 G C 0.279 175.350 174.900 0.286 0.000 1.142 29 G CA -0.403 44.871 45.100 0.290 0.000 0.759 29 G HN 0.228 nan 8.290 nan 0.000 0.550 30 H N 1.744 120.914 119.070 0.166 0.000 3.034 30 H HA 0.052 4.604 4.556 -0.007 0.000 0.324 30 H C -1.443 173.956 175.328 0.117 0.000 1.015 30 H CA -0.972 55.172 56.048 0.160 0.000 1.429 30 H CB 1.775 31.611 29.762 0.124 0.000 1.429 30 H HN -0.051 nan 8.280 nan 0.000 0.585 31 P HA -0.198 nan 4.420 nan 0.000 0.217 31 P C 1.002 178.338 177.300 0.059 0.000 1.158 31 P CA 1.573 64.643 63.100 -0.050 0.000 0.887 31 P CB 0.372 32.003 31.700 -0.115 0.000 0.792 32 D N -0.875 119.634 120.400 0.181 0.000 2.097 32 D HA -0.135 4.500 4.640 -0.007 0.000 0.195 32 D C 1.847 178.245 176.300 0.163 0.000 0.989 32 D CA 1.284 55.404 54.000 0.200 0.000 0.827 32 D CB -0.508 40.450 40.800 0.264 0.000 0.966 32 D HN 0.061 nan 8.370 nan 0.000 0.456 33 K N 0.324 120.855 120.400 0.218 0.000 2.211 33 K HA 0.071 4.386 4.320 -0.007 0.000 0.203 33 K C 2.036 178.686 176.600 0.082 0.000 1.050 33 K CA 0.173 56.530 56.287 0.117 0.000 0.945 33 K CB -0.211 32.342 32.500 0.087 0.000 0.732 33 K HN 0.185 nan 8.250 nan 0.000 0.451 34 I N -0.366 120.253 120.570 0.082 0.000 2.226 34 I HA -0.368 3.798 4.170 -0.007 0.000 0.245 34 I C 1.870 178.000 176.117 0.022 0.000 1.100 34 I CA 0.928 62.245 61.300 0.028 0.000 1.374 34 I CB -0.208 37.759 38.000 -0.055 0.000 1.057 34 I HN 0.179 nan 8.210 nan 0.000 0.413 35 C N 0.386 119.708 119.300 0.037 0.000 2.446 35 C HA -0.148 4.308 4.460 -0.007 0.000 0.277 35 C C 2.445 177.463 174.990 0.046 0.000 1.275 35 C CA 0.550 59.591 59.018 0.039 0.000 1.727 35 C CB -0.961 26.804 27.740 0.042 0.000 2.010 35 C HN 0.515 nan 8.230 nan 0.000 0.486 36 D N 0.341 120.775 120.400 0.057 0.000 2.117 36 D HA -0.135 4.501 4.640 -0.007 0.000 0.197 36 D C 2.294 178.635 176.300 0.069 0.000 0.987 36 D CA 1.310 55.351 54.000 0.068 0.000 0.829 36 D CB -0.420 40.432 40.800 0.085 0.000 0.961 36 D HN 0.632 nan 8.370 nan 0.000 0.460 37 Q N 0.067 119.901 119.800 0.057 0.000 2.046 37 Q HA -0.038 4.298 4.340 -0.007 0.000 0.200 37 Q C 2.548 178.577 176.000 0.049 0.000 0.975 37 Q CA 0.665 56.498 55.803 0.050 0.000 0.836 37 Q CB 0.061 28.824 28.738 0.041 0.000 0.896 37 Q HN 0.320 nan 8.270 nan 0.000 0.428 38 I N 0.568 121.165 120.570 0.045 0.000 2.208 38 I HA -0.294 3.872 4.170 -0.007 0.000 0.245 38 I C 2.221 178.379 176.117 0.069 0.000 1.097 38 I CA 0.976 62.308 61.300 0.054 0.000 1.363 38 I CB -0.260 37.770 38.000 0.049 0.000 1.051 38 I HN 0.114 nan 8.210 nan 0.000 0.413 39 S N 0.251 115.987 115.700 0.060 0.000 2.382 39 S HA -0.190 4.276 4.470 -0.007 0.000 0.228 39 S C 1.576 176.215 174.600 0.066 0.000 1.027 39 S CA 1.362 59.595 58.200 0.055 0.000 0.991 39 S CB -0.265 62.956 63.200 0.036 0.000 0.823 39 S HN 0.436 nan 8.310 nan 0.000 0.469 40 D N 1.178 121.625 120.400 0.079 0.000 2.277 40 D HA 0.169 4.804 4.640 -0.007 0.000 0.208 40 D C 1.988 178.363 176.300 0.125 0.000 0.962 40 D CA 0.767 54.834 54.000 0.111 0.000 0.865 40 D CB -0.228 40.657 40.800 0.142 0.000 0.939 40 D HN 0.372 nan 8.370 nan 0.000 0.510 41 A N 0.347 123.222 122.820 0.092 0.000 1.929 41 A HA -0.079 4.237 4.320 -0.007 0.000 0.216 41 A C 2.401 180.053 177.584 0.113 0.000 1.176 41 A CA 0.751 52.834 52.037 0.078 0.000 0.628 41 A CB -0.473 18.554 19.000 0.045 0.000 0.816 41 A HN 0.126 nan 8.150 nan 0.000 0.444 42 V N -0.178 119.819 119.914 0.139 0.000 2.515 42 V HA -0.188 3.927 4.120 -0.007 0.000 0.250 42 V C 2.447 178.674 176.094 0.222 0.000 1.058 42 V CA 1.780 64.205 62.300 0.208 0.000 1.064 42 V CB -0.601 31.374 31.823 0.254 0.000 0.675 42 V HN 0.602 nan 8.190 nan 0.000 0.461 43 L N 0.304 121.617 121.223 0.150 0.000 2.056 43 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 43 L C 2.017 179.024 176.870 0.229 0.000 1.078 43 L CA 1.992 56.919 54.840 0.145 0.000 0.749 43 L CB -0.896 41.210 42.059 0.077 0.000 0.901 43 L HN 0.254 nan 8.230 nan 0.000 0.433 44 D N 0.324 120.853 120.400 0.214 0.000 2.092 44 D HA -0.170 4.465 4.640 -0.007 0.000 0.193 44 D C 2.240 178.619 176.300 0.132 0.000 0.994 44 D CA 1.744 55.850 54.000 0.177 0.000 0.828 44 D CB -0.430 40.440 40.800 0.117 0.000 0.963 44 D HN 0.463 nan 8.370 nan 0.000 0.450 45 A N 0.450 123.335 122.820 0.108 0.000 2.042 45 A HA -0.253 4.062 4.320 -0.007 0.000 0.222 45 A C 1.903 179.484 177.584 -0.005 0.000 1.167 45 A CA 1.619 53.676 52.037 0.033 0.000 0.649 45 A CB -0.739 18.259 19.000 -0.004 0.000 0.809 45 A HN 0.422 nan 8.150 nan 0.000 0.457 46 H N -2.016 117.075 119.070 0.035 0.000 2.431 46 H HA 0.054 4.606 4.556 -0.007 0.000 0.295 46 H C 1.814 177.184 175.328 0.069 0.000 1.038 46 H CA 0.981 57.055 56.048 0.043 0.000 1.360 46 H CB 0.031 29.830 29.762 0.062 0.000 1.433 46 H HN 0.347 nan 8.280 nan 0.000 0.536 47 L N 1.664 123.020 121.223 0.221 0.000 2.042 47 L HA -0.165 4.170 4.340 -0.007 0.000 0.210 47 L C 2.157 179.088 176.870 0.102 0.000 1.076 47 L CA 1.525 56.476 54.840 0.186 0.000 0.749 47 L CB -0.646 41.549 42.059 0.228 0.000 0.893 47 L HN 0.136 nan 8.230 nan 0.000 0.432 48 K N -0.904 119.536 120.400 0.067 0.000 2.281 48 K HA -0.180 4.136 4.320 -0.007 0.000 0.203 48 K C 1.702 178.307 176.600 0.009 0.000 1.046 48 K CA 1.145 57.447 56.287 0.025 0.000 0.938 48 K CB -0.072 32.431 32.500 0.004 0.000 0.737 48 K HN 0.508 nan 8.250 nan 0.000 0.458 49 Q N -0.562 119.241 119.800 0.005 0.000 2.245 49 Q HA 0.033 4.369 4.340 -0.007 0.000 0.236 49 Q C -0.607 175.404 176.000 0.017 0.000 0.842 49 Q CA 0.014 55.812 55.803 -0.009 0.000 0.945 49 Q CB 1.080 29.785 28.738 -0.055 0.000 1.122 49 Q HN 0.039 nan 8.270 nan 0.000 0.506 50 D N -0.278 120.155 120.400 0.054 0.000 2.362 50 D HA 0.140 4.776 4.640 -0.007 0.000 0.232 50 D C -2.498 173.878 176.300 0.128 0.000 1.329 50 D CA -1.540 52.510 54.000 0.082 0.000 0.944 50 D CB 1.361 42.216 40.800 0.091 0.000 1.471 50 D HN -0.227 nan 8.370 nan 0.000 0.533 51 P HA 0.061 nan 4.420 nan 0.000 0.236 51 P C 0.032 177.479 177.300 0.245 0.000 1.172 51 P CA 0.824 64.010 63.100 0.143 0.000 0.759 51 P CB 0.120 31.854 31.700 0.056 0.000 0.843 52 N N -1.359 117.471 118.700 0.215 0.000 2.177 52 N HA 0.212 4.948 4.740 -0.007 0.000 0.218 52 N C 0.116 175.720 175.510 0.156 0.000 1.182 52 N CA -0.311 52.881 53.050 0.237 0.000 0.882 52 N CB 0.226 38.803 38.487 0.150 0.000 1.052 52 N HN -0.023 nan 8.380 nan 0.000 0.519 53 A N 0.938 123.856 122.820 0.163 0.000 2.540 53 A HA 0.120 4.435 4.320 -0.007 0.000 0.239 53 A C 0.192 177.786 177.584 0.016 0.000 1.061 53 A CA 0.505 52.615 52.037 0.121 0.000 0.758 53 A CB 0.241 19.366 19.000 0.209 0.000 0.991 53 A HN -0.005 nan 8.150 nan 0.000 0.502 54 K N 1.945 122.324 120.400 -0.035 0.000 2.268 54 K HA 0.489 4.805 4.320 -0.007 0.000 0.276 54 K C -0.998 175.520 176.600 -0.136 0.000 1.080 54 K CA -0.102 56.116 56.287 -0.114 0.000 0.910 54 K CB 1.043 33.489 32.500 -0.090 0.000 1.163 54 K HN 0.364 nan 8.250 nan 0.000 0.465 55 V N 2.257 122.067 119.914 -0.173 0.000 2.398 55 V HA 0.743 4.859 4.120 -0.007 0.000 0.286 55 V C -0.345 175.655 176.094 -0.156 0.000 1.026 55 V CA -0.995 61.197 62.300 -0.181 0.000 0.868 55 V CB 1.551 33.268 31.823 -0.177 0.000 0.982 55 V HN 0.714 nan 8.190 nan 0.000 0.443 56 A N 4.411 127.152 122.820 -0.131 0.000 2.855 56 A HA 0.687 5.003 4.320 -0.007 0.000 0.313 56 A C -0.385 177.145 177.584 -0.090 0.000 1.173 56 A CA -0.355 51.617 52.037 -0.108 0.000 0.753 56 A CB 0.618 19.559 19.000 -0.098 0.000 1.200 56 A HN 1.203 nan 8.150 nan 0.000 0.442 57 C N 1.012 120.265 119.300 -0.078 0.000 2.971 57 C HA 1.012 5.468 4.460 -0.007 0.000 0.310 57 C C -0.752 174.215 174.990 -0.039 0.000 1.285 57 C CA -0.616 58.366 59.018 -0.060 0.000 1.593 57 C CB 1.450 29.157 27.740 -0.055 0.000 2.076 57 C HN 0.933 nan 8.230 nan 0.000 0.472 58 E N 0.814 120.995 120.200 -0.032 0.000 2.408 58 E HA 0.751 5.097 4.350 -0.007 0.000 0.275 58 E C -1.342 175.253 176.600 -0.008 0.000 0.935 58 E CA -0.492 55.898 56.400 -0.017 0.000 0.775 58 E CB 2.071 31.758 29.700 -0.021 0.000 1.277 58 E HN 0.684 nan 8.360 nan 0.000 0.455 59 T N 0.539 115.097 114.554 0.006 0.000 2.893 59 T HA 0.542 4.887 4.350 -0.007 0.000 0.291 59 T C -0.932 173.780 174.700 0.019 0.000 1.028 59 T CA -0.670 61.439 62.100 0.016 0.000 0.995 59 T CB 1.715 70.601 68.868 0.030 0.000 1.051 59 T HN 0.340 nan 8.240 nan 0.000 0.470 60 V N 1.798 121.727 119.914 0.024 0.000 2.709 60 V HA 0.752 4.868 4.120 -0.007 0.000 0.308 60 V C -0.177 175.947 176.094 0.050 0.000 1.062 60 V CA -0.886 61.431 62.300 0.028 0.000 0.901 60 V CB 1.574 33.406 31.823 0.014 0.000 1.003 60 V HN 1.272 nan 8.190 nan 0.000 0.425 61 C N 2.897 122.235 119.300 0.064 0.000 2.994 61 C HA 0.955 5.411 4.460 -0.007 0.000 0.305 61 C C -0.902 174.140 174.990 0.087 0.000 1.251 61 C CA -1.078 58.009 59.018 0.115 0.000 1.478 61 C CB 1.494 29.349 27.740 0.191 0.000 1.922 61 C HN 1.022 nan 8.230 nan 0.000 0.472 62 K N 2.006 122.445 120.400 0.065 0.000 2.739 62 K HA 0.403 4.718 4.320 -0.007 0.000 0.288 62 K C -0.483 176.039 176.600 -0.131 0.000 1.142 62 K CA 0.138 56.415 56.287 -0.016 0.000 1.060 62 K CB 0.750 33.236 32.500 -0.023 0.000 1.338 62 K HN 1.107 nan 8.250 nan 0.000 0.514 63 T N 2.345 116.756 114.554 -0.238 0.000 2.587 63 T HA -0.168 4.178 4.350 -0.007 0.000 0.493 63 T C 0.789 175.090 174.700 -0.665 0.000 0.797 63 T CA 1.472 63.276 62.100 -0.493 0.000 2.583 63 T CB -1.176 67.534 68.868 -0.263 0.000 1.650 63 T HN 1.200 nan 8.240 nan 0.000 0.477 64 G N 2.136 110.123 108.800 -1.354 0.000 2.249 64 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.273 64 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.273 64 G C -0.060 174.674 174.900 -0.276 0.000 1.036 64 G CA 0.475 45.123 45.100 -0.754 0.000 0.824 64 G HN 0.836 nan 8.290 nan 0.000 0.504 65 M N 0.100 119.597 119.600 -0.172 0.000 2.182 65 M HA 0.436 4.912 4.480 -0.007 0.000 0.266 65 M C -1.029 175.328 176.300 0.095 0.000 0.989 65 M CA -0.466 54.823 55.300 -0.020 0.000 1.003 65 M CB 2.343 34.915 32.600 -0.048 0.000 1.812 65 M HN -0.050 nan 8.290 nan 0.000 0.472 66 V N 5.204 125.192 119.914 0.123 0.000 2.487 66 V HA 0.538 4.654 4.120 -0.007 0.000 0.298 66 V C -0.763 175.375 176.094 0.073 0.000 1.028 66 V CA -0.639 61.741 62.300 0.133 0.000 0.860 66 V CB 2.301 34.226 31.823 0.171 0.000 0.991 66 V HN 0.738 nan 8.190 nan 0.000 0.427 67 L N 5.774 127.027 121.223 0.049 0.000 2.325 67 L HA 0.591 4.927 4.340 -0.007 0.000 0.281 67 L C -0.986 175.889 176.870 0.009 0.000 1.004 67 L CA -0.541 54.311 54.840 0.021 0.000 0.823 67 L CB 1.508 43.572 42.059 0.009 0.000 1.236 67 L HN 0.535 nan 8.230 nan 0.000 0.415 68 L N 5.007 126.224 121.223 -0.010 0.000 2.272 68 L HA 0.467 4.803 4.340 -0.007 0.000 0.289 68 L C -0.834 175.993 176.870 -0.071 0.000 1.032 68 L CA -0.230 54.589 54.840 -0.034 0.000 0.810 68 L CB 1.387 43.416 42.059 -0.050 0.000 1.205 68 L HN 0.755 nan 8.230 nan 0.000 0.422 69 C N 2.779 122.042 119.300 -0.063 0.000 2.630 69 C HA 1.008 5.464 4.460 -0.007 0.000 0.346 69 C C 0.492 175.433 174.990 -0.082 0.000 1.245 69 C CA -0.214 58.762 59.018 -0.070 0.000 1.804 69 C CB 1.312 29.024 27.740 -0.047 0.000 2.279 69 C HN 1.047 nan 8.230 nan 0.000 0.498 70 G N 0.937 109.688 108.800 -0.081 0.000 2.334 70 G HA2 0.282 4.237 3.960 -0.007 0.000 0.566 70 G HA3 0.282 4.237 3.960 -0.007 0.000 0.566 70 G C -1.916 172.934 174.900 -0.084 0.000 1.413 70 G CA -0.561 44.490 45.100 -0.082 0.000 0.993 70 G HN 0.640 nan 8.290 nan 0.000 0.642 71 E N 0.339 120.494 120.200 -0.076 0.000 2.155 71 E HA 0.539 4.885 4.350 -0.007 0.000 0.264 71 E C -0.205 176.348 176.600 -0.078 0.000 0.886 71 E CA -0.650 55.710 56.400 -0.067 0.000 0.752 71 E CB 1.319 30.985 29.700 -0.057 0.000 1.133 71 E HN 0.877 nan 8.360 nan 0.000 0.414 72 I N 0.547 121.074 120.570 -0.072 0.000 2.478 72 I HA 0.437 4.603 4.170 -0.007 0.000 0.287 72 I C -0.607 175.489 176.117 -0.035 0.000 1.042 72 I CA -0.594 60.647 61.300 -0.098 0.000 1.067 72 I CB 2.093 39.962 38.000 -0.218 0.000 1.233 72 I HN 0.017 nan 8.210 nan 0.000 0.431 73 T N 5.310 119.846 114.554 -0.030 0.000 2.747 73 T HA 0.446 4.792 4.350 -0.007 0.000 0.301 73 T C -0.076 174.652 174.700 0.047 0.000 0.952 73 T CA -0.021 62.086 62.100 0.012 0.000 0.983 73 T CB 0.372 69.238 68.868 -0.003 0.000 0.930 73 T HN 0.785 nan 8.240 nan 0.000 0.494 74 S N 3.275 119.038 115.700 0.105 0.000 2.643 74 S HA 0.707 5.173 4.470 -0.007 0.000 0.270 74 S C -1.271 173.409 174.600 0.134 0.000 1.166 74 S CA -0.857 57.441 58.200 0.163 0.000 0.815 74 S CB 1.554 64.978 63.200 0.374 0.000 1.139 74 S HN 0.621 nan 8.310 nan 0.000 0.472 75 M N 2.421 122.086 119.600 0.110 0.000 2.720 75 M HA 0.653 5.128 4.480 -0.007 0.000 0.250 75 M C -0.966 175.348 176.300 0.023 0.000 1.280 75 M CA -0.001 55.335 55.300 0.060 0.000 0.579 75 M CB 0.747 33.375 32.600 0.048 0.000 1.469 75 M HN 0.814 nan 8.290 nan 0.000 0.416 76 A N 1.701 124.511 122.820 -0.016 0.000 2.515 76 A HA 0.847 5.163 4.320 -0.007 0.000 0.298 76 A C -1.204 176.292 177.584 -0.147 0.000 1.059 76 A CA -0.699 51.275 52.037 -0.105 0.000 0.698 76 A CB 1.609 20.491 19.000 -0.197 0.000 1.289 76 A HN 0.601 nan 8.150 nan 0.000 0.404 77 M N 2.078 121.598 119.600 -0.134 0.000 2.063 77 M HA 0.433 4.908 4.480 -0.007 0.000 0.348 77 M C -1.240 174.939 176.300 -0.202 0.000 1.180 77 M CA 0.043 55.270 55.300 -0.121 0.000 1.059 77 M CB 0.545 33.105 32.600 -0.066 0.000 1.544 77 M HN 0.546 nan 8.290 nan 0.000 0.447 78 I N 2.372 122.771 120.570 -0.285 0.000 2.509 78 I HA 0.227 4.392 4.170 -0.007 0.000 0.293 78 I C -0.217 175.671 176.117 -0.382 0.000 1.020 78 I CA -0.360 60.688 61.300 -0.422 0.000 1.088 78 I CB 1.927 39.492 38.000 -0.724 0.000 1.267 78 I HN 0.455 nan 8.210 nan 0.000 0.430 79 D N 5.053 125.300 120.400 -0.255 0.000 2.500 79 D HA 0.125 4.761 4.640 -0.007 0.000 0.219 79 D C 0.597 176.842 176.300 -0.091 0.000 1.137 79 D CA -0.084 53.849 54.000 -0.111 0.000 0.946 79 D CB 0.324 41.099 40.800 -0.041 0.000 1.022 79 D HN 0.359 nan 8.370 nan 0.000 0.518 80 Y N 1.338 121.668 120.300 0.050 0.000 2.256 80 Y HA -0.189 4.357 4.550 -0.007 0.000 0.288 80 Y C 2.407 178.344 175.900 0.062 0.000 1.155 80 Y CA 0.895 59.033 58.100 0.063 0.000 1.203 80 Y CB -0.001 38.499 38.460 0.067 0.000 0.980 80 Y HN 0.379 nan 8.280 nan 0.000 0.530 81 Q N 0.115 120.034 119.800 0.198 0.000 2.084 81 Q HA -0.211 4.125 4.340 -0.007 0.000 0.202 81 Q C 2.411 178.488 176.000 0.127 0.000 0.978 81 Q CA 1.467 57.358 55.803 0.147 0.000 0.844 81 Q CB -0.394 28.412 28.738 0.114 0.000 0.898 81 Q HN 0.507 nan 8.270 nan 0.000 0.426 82 R N 0.412 120.968 120.500 0.094 0.000 2.075 82 R HA -0.099 4.237 4.340 -0.007 0.000 0.232 82 R C 2.249 178.589 176.300 0.066 0.000 1.126 82 R CA 1.416 57.560 56.100 0.074 0.000 0.963 82 R CB -0.158 30.162 30.300 0.034 0.000 0.858 82 R HN 0.222 nan 8.270 nan 0.000 0.435 83 V N -0.726 119.221 119.914 0.054 0.000 2.809 83 V HA -0.041 4.075 4.120 -0.007 0.000 0.256 83 V C 1.722 177.867 176.094 0.085 0.000 1.080 83 V CA 1.285 63.617 62.300 0.053 0.000 1.102 83 V CB 0.314 32.158 31.823 0.034 0.000 0.705 83 V HN 0.145 nan 8.190 nan 0.000 0.475 84 V N 0.871 120.857 119.914 0.121 0.000 2.302 84 V HA -0.069 4.047 4.120 -0.007 0.000 0.243 84 V C 2.875 179.041 176.094 0.120 0.000 1.036 84 V CA 2.345 64.717 62.300 0.120 0.000 1.020 84 V CB -0.701 31.205 31.823 0.139 0.000 0.657 84 V HN 0.468 nan 8.190 nan 0.000 0.453 85 R N 0.039 120.633 120.500 0.157 0.000 2.092 85 R HA -0.144 4.192 4.340 -0.007 0.000 0.231 85 R C 2.030 178.414 176.300 0.140 0.000 1.119 85 R CA 1.632 57.875 56.100 0.238 0.000 0.970 85 R CB -0.404 30.088 30.300 0.320 0.000 0.864 85 R HN 0.471 nan 8.270 nan 0.000 0.440 86 D N -0.270 120.168 120.400 0.064 0.000 2.144 86 D HA -0.104 4.532 4.640 -0.007 0.000 0.199 86 D C 1.705 177.982 176.300 -0.038 0.000 0.984 86 D CA 1.423 55.400 54.000 -0.038 0.000 0.834 86 D CB -0.215 40.578 40.800 -0.011 0.000 0.955 86 D HN 0.160 nan 8.370 nan 0.000 0.465 87 T N 0.474 115.035 114.554 0.012 0.000 2.821 87 T HA -0.020 4.326 4.350 -0.007 0.000 0.267 87 T C 2.178 176.911 174.700 0.055 0.000 1.046 87 T CA 0.457 62.572 62.100 0.026 0.000 1.139 87 T CB -0.038 68.845 68.868 0.024 0.000 0.871 87 T HN 0.157 nan 8.240 nan 0.000 0.454 88 I N 0.786 121.384 120.570 0.046 0.000 2.353 88 I HA -0.091 4.074 4.170 -0.007 0.000 0.248 88 I C 2.557 178.711 176.117 0.061 0.000 1.119 88 I CA 1.087 62.430 61.300 0.071 0.000 1.417 88 I CB -0.227 37.833 38.000 0.101 0.000 1.078 88 I HN 0.142 nan 8.210 nan 0.000 0.421 89 K N 0.554 120.864 120.400 -0.151 0.000 2.057 89 K HA -0.284 4.032 4.320 -0.007 0.000 0.206 89 K C 2.289 178.765 176.600 -0.207 0.000 1.050 89 K CA 1.823 57.830 56.287 -0.466 0.000 0.935 89 K CB -0.221 31.555 32.500 -1.207 0.000 0.715 89 K HN 0.362 nan 8.250 nan 0.000 0.439 90 H N 0.455 119.411 119.070 -0.190 0.000 2.352 90 H HA -0.076 4.476 4.556 -0.007 0.000 0.299 90 H C 1.784 177.061 175.328 -0.087 0.000 1.097 90 H CA 2.239 58.216 56.048 -0.118 0.000 1.311 90 H CB -0.088 29.629 29.762 -0.075 0.000 1.377 90 H HN 0.221 nan 8.280 nan 0.000 0.504 91 I N -0.498 120.072 120.570 -0.001 0.000 2.454 91 I HA -0.095 4.071 4.170 -0.007 0.000 0.254 91 I C 1.740 177.714 176.117 -0.238 0.000 1.156 91 I CA 1.291 62.554 61.300 -0.062 0.000 1.433 91 I CB -0.066 37.983 38.000 0.081 0.000 1.082 91 I HN 0.699 nan 8.210 nan 0.000 0.432 92 G N -0.409 108.256 108.800 -0.225 0.000 2.148 92 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.157 92 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.157 92 G C -0.248 174.483 174.900 -0.282 0.000 1.012 92 G CA -0.749 44.185 45.100 -0.276 0.000 0.677 92 G HN 0.205 nan 8.290 nan 0.000 0.506 93 Y N 2.104 122.439 120.300 0.058 0.000 2.595 93 Y HA 0.465 5.011 4.550 -0.007 0.000 0.336 93 Y C 0.980 177.068 175.900 0.313 0.000 0.996 93 Y CA -0.386 57.812 58.100 0.163 0.000 1.260 93 Y CB 1.087 39.646 38.460 0.166 0.000 1.108 93 Y HN 0.290 nan 8.280 nan 0.000 0.509 94 D N -2.296 118.336 120.400 0.387 0.000 2.448 94 D HA 0.076 4.712 4.640 -0.007 0.000 0.256 94 D C -0.131 176.318 176.300 0.248 0.000 1.108 94 D CA 0.167 54.435 54.000 0.446 0.000 0.848 94 D CB 0.376 41.400 40.800 0.373 0.000 1.281 94 D HN 0.175 nan 8.370 nan 0.000 0.509 95 D N 0.063 120.588 120.400 0.208 0.000 2.384 95 D HA 0.316 4.952 4.640 -0.007 0.000 0.250 95 D C 0.787 177.179 176.300 0.153 0.000 1.029 95 D CA -0.420 53.666 54.000 0.142 0.000 0.990 95 D CB 2.317 43.184 40.800 0.112 0.000 1.175 95 D HN -0.134 nan 8.370 nan 0.000 0.532 96 S N 0.413 116.172 115.700 0.098 0.000 2.329 96 S HA -0.103 4.362 4.470 -0.007 0.000 0.215 96 S C 1.925 176.576 174.600 0.085 0.000 1.031 96 S CA 1.011 59.256 58.200 0.074 0.000 0.985 96 S CB -0.342 62.882 63.200 0.039 0.000 0.917 96 S HN 0.627 nan 8.310 nan 0.000 0.441 97 A N 1.604 124.472 122.820 0.081 0.000 2.084 97 A HA -0.170 4.146 4.320 -0.007 0.000 0.221 97 A C 1.897 179.552 177.584 0.118 0.000 1.161 97 A CA 1.609 53.696 52.037 0.082 0.000 0.653 97 A CB -0.569 18.475 19.000 0.074 0.000 0.802 97 A HN 0.456 nan 8.150 nan 0.000 0.457 98 K N -1.700 118.805 120.400 0.175 0.000 2.504 98 K HA 0.152 4.468 4.320 -0.007 0.000 0.195 98 K C 1.208 178.013 176.600 0.341 0.000 1.036 98 K CA 0.651 57.099 56.287 0.268 0.000 0.984 98 K CB -0.146 32.562 32.500 0.347 0.000 0.788 98 K HN 0.733 nan 8.250 nan 0.000 0.488 99 G N -0.192 108.729 108.800 0.200 0.000 2.176 99 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.232 99 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.232 99 G C -0.166 174.715 174.900 -0.031 0.000 0.986 99 G CA -0.487 44.660 45.100 0.080 0.000 0.643 99 G HN 0.201 nan 8.290 nan 0.000 0.522 100 F N -0.112 119.822 119.950 -0.027 0.000 2.714 100 F HA 0.508 5.031 4.527 -0.007 0.000 0.313 100 F C -1.855 174.025 175.800 0.134 0.000 1.104 100 F CA -1.033 56.910 58.000 -0.094 0.000 1.005 100 F CB 2.044 40.691 39.000 -0.588 0.000 1.268 100 F HN -0.011 nan 8.300 nan 0.000 0.449 101 D N 3.052 123.677 120.400 0.375 0.000 2.602 101 D HA 0.223 4.859 4.640 -0.007 0.000 0.245 101 D C 0.563 177.001 176.300 0.230 0.000 1.325 101 D CA -0.516 53.651 54.000 0.277 0.000 0.952 101 D CB 0.810 41.662 40.800 0.087 0.000 1.317 101 D HN 0.249 nan 8.370 nan 0.000 0.577 102 F N 3.410 123.485 119.950 0.209 0.000 2.287 102 F HA -0.035 4.488 4.527 -0.006 0.000 0.301 102 F C 1.388 177.260 175.800 0.119 0.000 1.069 102 F CA 0.928 59.024 58.000 0.159 0.000 1.372 102 F CB -0.482 38.593 39.000 0.125 0.000 1.056 102 F HN 0.187 nan 8.300 nan 0.000 0.523 103 K N 0.119 120.031 120.400 -0.814 0.000 2.296 103 K HA 0.016 4.332 4.320 -0.007 0.000 0.200 103 K C 1.757 178.233 176.600 -0.208 0.000 1.048 103 K CA 1.446 57.392 56.287 -0.569 0.000 0.966 103 K CB -0.251 31.881 32.500 -0.614 0.000 0.754 103 K HN 0.560 nan 8.250 nan 0.000 0.466 104 T N -2.301 112.179 114.554 -0.123 0.000 2.975 104 T HA 0.073 4.418 4.350 -0.007 0.000 0.257 104 T C 1.200 175.891 174.700 -0.015 0.000 1.003 104 T CA -0.449 61.618 62.100 -0.055 0.000 0.932 104 T CB -0.784 68.052 68.868 -0.053 0.000 1.087 104 T HN 0.274 nan 8.240 nan 0.000 0.512 105 C N 2.341 121.661 119.300 0.033 0.000 2.689 105 C HA 0.553 5.008 4.460 -0.007 0.000 0.409 105 C C 0.414 175.437 174.990 0.054 0.000 1.293 105 C CA -1.285 57.762 59.018 0.047 0.000 2.136 105 C CB -1.313 26.535 27.740 0.180 0.000 2.719 105 C HN 0.467 nan 8.230 nan 0.000 0.644 106 N N 0.917 119.634 118.700 0.028 0.000 2.420 106 N HA 0.438 5.174 4.740 -0.007 0.000 0.262 106 N C -0.777 174.771 175.510 0.064 0.000 1.144 106 N CA -0.101 52.968 53.050 0.031 0.000 0.952 106 N CB 0.966 39.455 38.487 0.003 0.000 1.081 106 N HN 0.640 nan 8.380 nan 0.000 0.480 107 V N 4.721 124.677 119.914 0.069 0.000 2.266 107 V HA 0.208 4.324 4.120 -0.007 0.000 0.271 107 V C -0.217 175.910 176.094 0.054 0.000 1.032 107 V CA -0.614 61.734 62.300 0.080 0.000 0.806 107 V CB 0.154 32.039 31.823 0.103 0.000 1.052 107 V HN 0.540 nan 8.190 nan 0.000 0.449 108 L N 5.094 126.339 121.223 0.037 0.000 2.261 108 L HA 0.476 4.812 4.340 -0.007 0.000 0.289 108 L C -0.232 176.640 176.870 0.002 0.000 1.059 108 L CA -0.462 54.388 54.840 0.017 0.000 0.816 108 L CB 1.197 43.261 42.059 0.008 0.000 1.191 108 L HN 0.277 nan 8.230 nan 0.000 0.431 109 V N 3.376 123.285 119.914 -0.008 0.000 2.364 109 V HA 0.327 4.443 4.120 -0.007 0.000 0.272 109 V C 0.851 176.900 176.094 -0.075 0.000 1.036 109 V CA -0.055 62.211 62.300 -0.057 0.000 0.880 109 V CB 1.283 33.064 31.823 -0.070 0.000 0.991 109 V HN 0.908 nan 8.190 nan 0.000 0.460 110 A N 5.940 128.706 122.820 -0.090 0.000 2.637 110 A HA 0.405 4.721 4.320 -0.007 0.000 0.293 110 A C 0.155 177.675 177.584 -0.106 0.000 1.216 110 A CA -0.198 51.793 52.037 -0.078 0.000 0.956 110 A CB 0.095 19.063 19.000 -0.053 0.000 1.174 110 A HN 0.616 nan 8.150 nan 0.000 0.525 111 L N 1.072 122.189 121.223 -0.177 0.000 2.371 111 L HA 0.332 4.668 4.340 -0.007 0.000 0.272 111 L C -0.697 176.083 176.870 -0.150 0.000 1.124 111 L CA 0.391 55.100 54.840 -0.217 0.000 0.816 111 L CB 0.938 42.721 42.059 -0.460 0.000 1.129 111 L HN 0.320 nan 8.230 nan 0.000 0.448 112 E N 5.071 125.214 120.200 -0.096 0.000 2.133 112 E HA 0.245 4.591 4.350 -0.007 0.000 0.274 112 E C -0.935 175.654 176.600 -0.019 0.000 0.930 112 E CA -0.363 56.009 56.400 -0.046 0.000 0.770 112 E CB 2.138 31.818 29.700 -0.035 0.000 1.104 112 E HN 0.475 nan 8.360 nan 0.000 0.403 113 Q N 2.933 122.749 119.800 0.026 0.000 2.357 113 Q HA 0.196 4.531 4.340 -0.007 0.000 0.266 113 Q C -0.543 175.496 176.000 0.066 0.000 1.021 113 Q CA -0.391 55.458 55.803 0.077 0.000 0.784 113 Q CB 1.164 30.014 28.738 0.186 0.000 1.243 113 Q HN 0.413 nan 8.270 nan 0.000 0.465 114 Q N 0.486 120.315 119.800 0.048 0.000 2.442 114 Q HA 0.256 4.592 4.340 -0.007 0.000 0.175 114 Q C 0.506 176.538 176.000 0.054 0.000 1.096 114 Q CA 0.424 56.251 55.803 0.039 0.000 1.009 114 Q CB 0.505 29.257 28.738 0.022 0.000 2.678 114 Q HN 0.670 nan 8.270 nan 0.000 0.509 115 S N -1.745 113.981 115.700 0.042 0.000 3.448 115 S HA 0.306 4.772 4.470 -0.007 0.000 0.254 115 S C -2.354 172.270 174.600 0.040 0.000 1.102 115 S CA -0.186 58.041 58.200 0.045 0.000 0.797 115 S CB -0.276 62.947 63.200 0.037 0.000 0.891 115 S HN 0.481 nan 8.310 nan 0.000 0.474 130 D N 1.092 121.523 120.400 0.052 0.000 2.738 130 D HA 0.175 4.811 4.640 -0.007 0.000 0.246 130 D C 1.318 177.646 176.300 0.047 0.000 1.270 130 D CA 0.241 54.272 54.000 0.052 0.000 0.833 130 D CB 0.884 41.710 40.800 0.044 0.000 1.040 130 D HN 0.091 nan 8.370 nan 0.000 0.487 131 V N 0.210 120.152 119.914 0.046 0.000 2.217 131 V HA 0.062 4.178 4.120 -0.007 0.000 0.248 131 V C 1.364 177.476 176.094 0.029 0.000 1.050 131 V CA 1.263 63.584 62.300 0.035 0.000 1.007 131 V CB -1.291 30.551 31.823 0.032 0.000 0.639 131 V HN 0.487 nan 8.190 nan 0.000 0.452 132 G N -0.796 108.021 108.800 0.028 0.000 3.162 132 G HA2 0.474 4.430 3.960 -0.007 0.000 0.599 132 G HA3 0.474 4.430 3.960 -0.007 0.000 0.599 132 G C -0.505 174.394 174.900 -0.002 0.000 1.335 132 G CA -0.503 44.614 45.100 0.027 0.000 1.091 132 G HN 1.246 nan 8.290 nan 0.000 0.570 133 A N 1.113 123.930 122.820 -0.006 0.000 2.566 133 A HA 0.587 4.903 4.320 -0.007 0.000 0.245 133 A C 1.330 178.879 177.584 -0.059 0.000 1.056 133 A CA 1.197 53.185 52.037 -0.081 0.000 0.757 133 A CB 0.429 19.379 19.000 -0.082 0.000 0.979 133 A HN 2.243 nan 8.150 nan 0.000 0.508 134 G N 2.326 111.073 108.800 -0.089 0.000 2.372 134 G HA2 0.509 4.465 3.960 -0.007 0.000 0.283 134 G HA3 0.509 4.465 3.960 -0.007 0.000 0.283 134 G C -0.706 174.156 174.900 -0.062 0.000 1.177 134 G CA 0.013 45.075 45.100 -0.064 0.000 0.842 134 G HN 1.008 nan 8.290 nan 0.000 0.503 135 D N 0.728 121.106 120.400 -0.036 0.000 6.013 135 D HA -0.137 4.499 4.640 -0.007 0.000 0.242 135 D C 0.067 176.363 176.300 -0.007 0.000 1.609 135 D CA 0.513 54.498 54.000 -0.024 0.000 1.473 135 D CB -0.001 40.778 40.800 -0.034 0.000 0.711 135 D HN 0.413 nan 8.370 nan 0.000 0.388 136 Q N 0.490 120.297 119.800 0.011 0.000 2.431 136 Q HA 0.277 4.612 4.340 -0.007 0.000 0.349 136 Q C 0.868 176.889 176.000 0.034 0.000 1.119 136 Q CA 1.437 57.259 55.803 0.032 0.000 1.065 136 Q CB 0.657 29.408 28.738 0.021 0.000 1.149 136 Q HN 0.668 nan 8.270 nan 0.000 0.403 137 G N 0.944 109.785 108.800 0.069 0.000 2.684 137 G HA2 0.573 4.529 3.960 -0.007 0.000 0.290 137 G HA3 0.573 4.529 3.960 -0.007 0.000 0.290 137 G C -1.954 172.978 174.900 0.055 0.000 1.425 137 G CA -0.622 44.511 45.100 0.055 0.000 0.822 137 G HN 0.431 nan 8.290 nan 0.000 0.482 138 L N 0.253 121.466 121.223 -0.018 0.000 2.555 138 L HA 0.810 5.146 4.340 -0.007 0.000 0.264 138 L C -1.062 175.643 176.870 -0.275 0.000 0.972 138 L CA -0.551 54.191 54.840 -0.164 0.000 0.876 138 L CB 1.614 43.533 42.059 -0.233 0.000 1.216 138 L HN 0.484 nan 8.230 nan 0.000 0.415 139 M N 4.254 123.728 119.600 -0.209 0.000 2.478 139 M HA 0.634 5.110 4.480 -0.007 0.000 0.327 139 M C -0.991 175.146 176.300 -0.271 0.000 1.187 139 M CA 0.149 55.366 55.300 -0.139 0.000 1.022 139 M CB 1.590 34.224 32.600 0.057 0.000 1.629 139 M HN 0.375 nan 8.290 nan 0.000 0.461 140 F N -0.312 119.696 119.950 0.097 0.000 2.538 140 F HA 0.837 5.360 4.527 -0.007 0.000 0.325 140 F C 0.586 176.460 175.800 0.123 0.000 1.066 140 F CA -0.892 57.172 58.000 0.106 0.000 0.946 140 F CB 2.123 41.190 39.000 0.113 0.000 1.199 140 F HN 0.546 nan 8.300 nan 0.000 0.473 141 G N 0.798 109.772 108.800 0.290 0.000 2.638 141 G HA2 0.547 4.503 3.960 -0.007 0.000 0.302 141 G HA3 0.547 4.503 3.960 -0.007 0.000 0.302 141 G C -2.644 172.307 174.900 0.085 0.000 1.365 141 G CA -0.643 44.555 45.100 0.162 0.000 0.987 141 G HN 0.546 nan 8.290 nan 0.000 0.495 142 Y N 0.660 120.789 120.300 -0.285 0.000 2.534 142 Y HA 0.732 5.278 4.550 -0.006 0.000 0.345 142 Y C -0.587 175.172 175.900 -0.234 0.000 1.031 142 Y CA -0.607 57.234 58.100 -0.430 0.000 1.022 142 Y CB 2.367 40.271 38.460 -0.926 0.000 1.292 142 Y HN 1.010 nan 8.280 nan 0.000 0.459 143 A N 2.912 125.251 122.820 -0.800 0.000 2.574 143 A HA 0.699 5.014 4.320 -0.007 0.000 0.297 143 A C -1.384 175.771 177.584 -0.715 0.000 1.062 143 A CA -0.272 51.460 52.037 -0.508 0.000 0.686 143 A CB 1.799 20.678 19.000 -0.201 0.000 1.285 143 A HN 0.790 nan 8.150 nan 0.000 0.403 144 T N -0.173 114.132 114.554 -0.416 0.000 2.956 144 T HA 0.489 4.835 4.350 -0.007 0.000 0.312 144 T C -0.571 174.048 174.700 -0.135 0.000 1.151 144 T CA 0.177 62.091 62.100 -0.310 0.000 1.024 144 T CB 1.396 70.061 68.868 -0.338 0.000 1.140 144 T HN 0.825 nan 8.240 nan 0.000 0.473 145 D N 2.316 122.668 120.400 -0.080 0.000 2.328 145 D HA -0.034 4.601 4.640 -0.007 0.000 0.226 145 D C 1.257 177.554 176.300 -0.006 0.000 1.066 145 D CA 0.077 54.060 54.000 -0.028 0.000 0.861 145 D CB -0.022 40.773 40.800 -0.008 0.000 0.912 145 D HN 0.876 nan 8.370 nan 0.000 0.521 146 E N 0.588 120.777 120.200 -0.017 0.000 2.409 146 E HA -0.108 4.238 4.350 -0.007 0.000 0.198 146 E C 0.019 176.629 176.600 0.018 0.000 1.024 146 E CA 0.688 57.093 56.400 0.009 0.000 0.861 146 E CB -0.378 29.327 29.700 0.009 0.000 0.788 146 E HN 0.317 nan 8.360 nan 0.000 0.521 147 T N -2.197 112.366 114.554 0.015 0.000 2.883 147 T HA 0.194 4.540 4.350 -0.007 0.000 0.301 147 T C 0.648 175.373 174.700 0.042 0.000 1.158 147 T CA -0.456 61.666 62.100 0.037 0.000 1.007 147 T CB 1.887 70.779 68.868 0.039 0.000 1.186 147 T HN 0.141 nan 8.240 nan 0.000 0.499 148 E N 0.809 121.039 120.200 0.049 0.000 2.153 148 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 148 E C 1.203 177.835 176.600 0.054 0.000 0.988 148 E CA 1.359 57.786 56.400 0.045 0.000 0.811 148 E CB -0.315 29.409 29.700 0.040 0.000 0.746 148 E HN 0.752 nan 8.360 nan 0.000 0.466 149 E N -0.179 120.063 120.200 0.069 0.000 2.338 149 E HA -0.005 4.341 4.350 -0.007 0.000 0.197 149 E C 0.247 176.913 176.600 0.110 0.000 1.007 149 E CA 0.841 57.299 56.400 0.096 0.000 0.849 149 E CB -0.138 29.637 29.700 0.125 0.000 0.774 149 E HN 0.355 nan 8.360 nan 0.000 0.506 150 C N 0.376 119.721 119.300 0.075 0.000 4.588 150 C HA -0.153 4.303 4.460 -0.007 0.000 0.295 150 C C -0.319 174.713 174.990 0.070 0.000 1.316 150 C CA -0.011 59.035 59.018 0.046 0.000 2.041 150 C CB -1.809 25.961 27.740 0.050 0.000 1.224 150 C HN 0.332 nan 8.230 nan 0.000 0.779 151 M N -0.712 118.946 119.600 0.096 0.000 2.572 151 M HA 0.445 4.921 4.480 -0.007 0.000 0.299 151 M C -2.466 173.855 176.300 0.035 0.000 1.205 151 M CA -2.385 53.011 55.300 0.161 0.000 0.876 151 M CB 1.529 34.292 32.600 0.272 0.000 1.728 151 M HN -0.271 nan 8.290 nan 0.000 0.458 152 P HA -0.040 nan 4.420 nan 0.000 0.263 152 P C 0.857 178.112 177.300 -0.075 0.000 1.175 152 P CA -0.035 62.865 63.100 -0.333 0.000 0.761 152 P CB 0.380 31.802 31.700 -0.462 0.000 0.794 153 L N 4.373 125.559 121.223 -0.063 0.000 2.042 153 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 153 L C 2.239 179.139 176.870 0.049 0.000 1.076 153 L CA 2.269 57.089 54.840 -0.033 0.000 0.749 153 L CB -1.608 40.343 42.059 -0.181 0.000 0.893 153 L HN 0.343 nan 8.230 nan 0.000 0.432 154 T N -0.813 113.847 114.554 0.175 0.000 2.653 154 T HA -0.253 4.093 4.350 -0.007 0.000 0.268 154 T C 1.816 176.636 174.700 0.199 0.000 1.035 154 T CA 2.211 64.477 62.100 0.276 0.000 1.154 154 T CB -0.326 68.900 68.868 0.597 0.000 0.862 154 T HN 0.386 nan 8.240 nan 0.000 0.441 155 I N 0.262 120.947 120.570 0.190 0.000 2.584 155 I HA 0.083 4.249 4.170 -0.007 0.000 0.255 155 I C 2.187 178.318 176.117 0.024 0.000 1.145 155 I CA 0.686 62.028 61.300 0.069 0.000 1.462 155 I CB -0.216 37.866 38.000 0.136 0.000 1.102 155 I HN 0.056 nan 8.210 nan 0.000 0.433 156 V N 0.403 120.397 119.914 0.132 0.000 2.287 156 V HA -0.267 3.849 4.120 -0.007 0.000 0.248 156 V C 2.481 178.663 176.094 0.148 0.000 1.053 156 V CA 1.662 64.068 62.300 0.177 0.000 1.027 156 V CB -0.700 31.204 31.823 0.136 0.000 0.646 156 V HN 0.349 nan 8.190 nan 0.000 0.447 157 L N 0.194 121.476 121.223 0.099 0.000 2.046 157 L HA -0.074 4.261 4.340 -0.007 0.000 0.208 157 L C 2.607 179.542 176.870 0.108 0.000 1.077 157 L CA 2.263 57.159 54.840 0.092 0.000 0.747 157 L CB -1.576 40.520 42.059 0.061 0.000 0.896 157 L HN 0.311 nan 8.230 nan 0.000 0.432 158 A N -1.407 121.462 122.820 0.082 0.000 1.908 158 A HA -0.270 4.046 4.320 -0.007 0.000 0.218 158 A C 2.192 179.863 177.584 0.146 0.000 1.181 158 A CA 1.981 54.062 52.037 0.073 0.000 0.627 158 A CB -0.906 18.093 19.000 -0.002 0.000 0.818 158 A HN 0.598 nan 8.150 nan 0.000 0.445 159 H N -0.721 118.456 119.070 0.177 0.000 2.299 159 H HA -0.034 4.518 4.556 -0.007 0.000 0.302 159 H C 2.144 177.560 175.328 0.146 0.000 1.078 159 H CA 1.355 57.531 56.048 0.213 0.000 1.323 159 H CB 0.019 29.915 29.762 0.223 0.000 1.381 159 H HN 0.368 nan 8.280 nan 0.000 0.498 160 K N 0.319 120.855 120.400 0.226 0.000 2.103 160 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 160 K C 1.976 178.623 176.600 0.078 0.000 1.048 160 K CA 0.723 57.069 56.287 0.098 0.000 0.930 160 K CB -0.134 32.417 32.500 0.085 0.000 0.716 160 K HN 0.094 nan 8.250 nan 0.000 0.444 161 L N 1.695 122.990 121.223 0.121 0.000 2.046 161 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 161 L C 1.511 178.452 176.870 0.119 0.000 1.077 161 L CA 1.769 56.678 54.840 0.115 0.000 0.747 161 L CB -0.880 41.259 42.059 0.134 0.000 0.896 161 L HN 0.197 nan 8.230 nan 0.000 0.432 162 N N -2.104 116.705 118.700 0.182 0.000 2.171 162 N HA -0.143 4.593 4.740 -0.007 0.000 0.184 162 N C 1.633 177.221 175.510 0.130 0.000 1.021 162 N CA 1.503 54.698 53.050 0.242 0.000 0.854 162 N CB -0.146 38.593 38.487 0.420 0.000 0.994 162 N HN 0.211 nan 8.380 nan 0.000 0.426 163 T N 0.468 114.958 114.554 -0.107 0.000 2.665 163 T HA -0.205 4.141 4.350 -0.007 0.000 0.268 163 T C 1.849 176.423 174.700 -0.211 0.000 1.035 163 T CA 1.367 63.184 62.100 -0.472 0.000 1.151 163 T CB -0.178 68.409 68.868 -0.468 0.000 0.862 163 T HN 0.240 nan 8.240 nan 0.000 0.438 164 R N 0.817 121.258 120.500 -0.097 0.000 2.096 164 R HA 0.022 4.358 4.340 -0.007 0.000 0.235 164 R C 2.278 178.539 176.300 -0.064 0.000 1.127 164 R CA 1.587 57.647 56.100 -0.066 0.000 0.968 164 R CB -0.341 29.946 30.300 -0.023 0.000 0.861 164 R HN 0.411 nan 8.270 nan 0.000 0.440 165 M N -0.217 119.361 119.600 -0.037 0.000 2.374 165 M HA 0.061 4.536 4.480 -0.007 0.000 0.264 165 M C 2.263 178.506 176.300 -0.094 0.000 1.067 165 M CA 1.394 56.654 55.300 -0.066 0.000 1.103 165 M CB -0.073 32.512 32.600 -0.024 0.000 1.402 165 M HN 0.312 nan 8.290 nan 0.000 0.444 166 A N 0.623 123.406 122.820 -0.062 0.000 1.930 166 A HA -0.119 4.197 4.320 -0.007 0.000 0.215 166 A C 1.758 179.278 177.584 -0.107 0.000 1.176 166 A CA 1.461 53.459 52.037 -0.066 0.000 0.632 166 A CB -0.410 18.587 19.000 -0.005 0.000 0.819 166 A HN 0.316 nan 8.150 nan 0.000 0.445 167 D N 0.440 120.773 120.400 -0.112 0.000 2.084 167 D HA -0.125 4.511 4.640 -0.007 0.000 0.194 167 D C 1.955 178.187 176.300 -0.113 0.000 0.990 167 D CA 1.197 55.132 54.000 -0.109 0.000 0.826 167 D CB -0.405 40.335 40.800 -0.100 0.000 0.971 167 D HN 0.425 nan 8.370 nan 0.000 0.453 168 L N 0.322 121.470 121.223 -0.125 0.000 2.131 168 L HA -0.114 4.222 4.340 -0.007 0.000 0.210 168 L C 2.625 179.380 176.870 -0.191 0.000 1.092 168 L CA 0.790 55.539 54.840 -0.152 0.000 0.759 168 L CB -0.282 41.673 42.059 -0.173 0.000 0.903 168 L HN -0.017 nan 8.230 nan 0.000 0.435 169 R N 0.435 120.817 120.500 -0.197 0.000 2.062 169 R HA -0.090 4.245 4.340 -0.007 0.000 0.229 169 R C 2.423 178.629 176.300 -0.158 0.000 1.128 169 R CA 1.173 57.149 56.100 -0.206 0.000 0.960 169 R CB 0.025 30.211 30.300 -0.189 0.000 0.855 169 R HN 0.266 nan 8.270 nan 0.000 0.432 170 R N -0.132 120.285 120.500 -0.139 0.000 2.193 170 R HA -0.019 4.316 4.340 -0.007 0.000 0.213 170 R C 2.305 178.547 176.300 -0.098 0.000 1.055 170 R CA 1.268 57.295 56.100 -0.120 0.000 0.995 170 R CB 0.097 30.323 30.300 -0.123 0.000 0.893 170 R HN 0.321 nan 8.270 nan 0.000 0.459 171 S N -1.218 114.424 115.700 -0.096 0.000 2.388 171 S HA 0.087 4.553 4.470 -0.007 0.000 0.223 171 S C 1.593 176.150 174.600 -0.071 0.000 1.034 171 S CA 0.859 59.013 58.200 -0.077 0.000 0.963 171 S CB 0.513 63.669 63.200 -0.073 0.000 0.827 171 S HN 0.427 nan 8.310 nan 0.000 0.481 172 G N -0.043 108.704 108.800 -0.088 0.000 2.336 172 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.194 172 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.194 172 G C 0.822 175.671 174.900 -0.084 0.000 0.999 172 G CA 0.075 45.129 45.100 -0.077 0.000 0.669 172 G HN 0.475 nan 8.290 nan 0.000 0.482 173 V N 0.927 120.787 119.914 -0.090 0.000 2.278 173 V HA -0.031 4.085 4.120 -0.007 0.000 0.251 173 V C 1.536 177.556 176.094 -0.123 0.000 1.062 173 V CA 2.100 64.350 62.300 -0.083 0.000 1.038 173 V CB -0.275 31.503 31.823 -0.074 0.000 0.646 173 V HN 0.407 nan 8.190 nan 0.000 0.447 174 L N 1.683 122.755 121.223 -0.252 0.000 2.408 174 L HA 0.289 4.625 4.340 -0.007 0.000 0.257 174 L C -1.715 174.815 176.870 -0.566 0.000 1.053 174 L CA -1.095 53.435 54.840 -0.516 0.000 0.922 174 L CB 1.705 43.301 42.059 -0.772 0.000 1.261 174 L HN 0.163 nan 8.230 nan 0.000 0.458 175 P HA -0.097 nan 4.420 nan 0.000 0.242 175 P C 1.002 178.271 177.300 -0.050 0.000 1.197 175 P CA 0.635 63.650 63.100 -0.141 0.000 0.765 175 P CB 0.056 31.742 31.700 -0.023 0.000 0.936 176 W N -1.684 119.617 121.300 0.001 0.000 2.942 176 W HA 0.245 4.901 4.660 -0.007 0.000 0.263 176 W C -0.002 176.531 176.519 0.023 0.000 1.296 176 W CA -0.580 56.776 57.345 0.017 0.000 1.504 176 W CB -1.033 28.436 29.460 0.015 0.000 1.096 176 W HN -0.243 nan 8.180 nan 0.000 0.639 177 L N 3.168 124.183 121.223 -0.345 0.000 2.513 177 L HA 0.131 4.467 4.340 -0.007 0.000 0.272 177 L C 0.513 177.304 176.870 -0.131 0.000 1.187 177 L CA 0.278 54.938 54.840 -0.300 0.000 0.895 177 L CB 0.055 41.778 42.059 -0.559 0.000 1.147 177 L HN -0.080 nan 8.230 nan 0.000 0.483 178 R N 4.914 125.364 120.500 -0.084 0.000 2.758 178 R HA 0.369 4.704 4.340 -0.007 0.000 0.265 178 R C -1.545 174.646 176.300 -0.182 0.000 1.016 178 R CA -1.584 54.432 56.100 -0.140 0.000 1.040 178 R CB 0.608 30.835 30.300 -0.121 0.000 1.152 178 R HN 0.363 nan 8.270 nan 0.000 0.503 179 P HA -0.176 nan 4.420 nan 0.000 0.216 179 P C -0.278 177.008 177.300 -0.023 0.000 1.150 179 P CA 1.339 64.316 63.100 -0.204 0.000 0.843 179 P CB 0.107 31.506 31.700 -0.502 0.000 0.787 180 D N -0.192 120.225 120.400 0.028 0.000 2.317 180 D HA 0.279 4.914 4.640 -0.007 0.000 0.252 180 D C -0.272 176.113 176.300 0.142 0.000 1.174 180 D CA -0.071 54.034 54.000 0.175 0.000 0.866 180 D CB 0.245 41.269 40.800 0.374 0.000 1.127 180 D HN 0.036 nan 8.370 nan 0.000 0.467 181 S N 2.356 118.213 115.700 0.263 0.000 2.638 181 S HA 0.676 5.142 4.470 -0.007 0.000 0.274 181 S C -0.914 173.870 174.600 0.307 0.000 1.157 181 S CA -1.120 57.250 58.200 0.284 0.000 0.826 181 S CB 2.106 65.422 63.200 0.193 0.000 1.139 181 S HN 0.441 nan 8.310 nan 0.000 0.474 182 K N 0.103 120.670 120.400 0.279 0.000 2.498 182 K HA 0.659 4.975 4.320 -0.007 0.000 0.254 182 K C -1.726 174.984 176.600 0.183 0.000 0.933 182 K CA -0.318 56.095 56.287 0.210 0.000 0.806 182 K CB 2.274 34.895 32.500 0.202 0.000 1.301 182 K HN 0.782 nan 8.250 nan 0.000 0.432 183 T N 2.766 117.409 114.554 0.148 0.000 2.893 183 T HA 0.370 4.716 4.350 -0.007 0.000 0.293 183 T C -1.493 173.273 174.700 0.110 0.000 1.027 183 T CA -0.600 61.585 62.100 0.141 0.000 0.988 183 T CB 1.732 70.691 68.868 0.152 0.000 1.043 183 T HN 0.556 nan 8.240 nan 0.000 0.461 184 Q N 1.420 121.285 119.800 0.108 0.000 2.305 184 Q HA 0.680 5.015 4.340 -0.007 0.000 0.271 184 Q C -1.546 174.512 176.000 0.096 0.000 1.046 184 Q CA -0.748 55.108 55.803 0.089 0.000 0.798 184 Q CB 2.778 31.559 28.738 0.072 0.000 1.286 184 Q HN 0.396 nan 8.270 nan 0.000 0.435 185 V N 1.796 121.770 119.914 0.099 0.000 2.443 185 V HA 0.493 4.609 4.120 -0.007 0.000 0.293 185 V C -0.461 175.708 176.094 0.125 0.000 1.021 185 V CA -0.584 61.777 62.300 0.102 0.000 0.848 185 V CB 1.850 33.734 31.823 0.102 0.000 0.998 185 V HN 0.804 nan 8.190 nan 0.000 0.424 186 T N 4.841 119.456 114.554 0.103 0.000 2.791 186 T HA 0.701 5.047 4.350 -0.007 0.000 0.288 186 T C -0.896 173.882 174.700 0.131 0.000 0.999 186 T CA -0.355 61.813 62.100 0.113 0.000 0.952 186 T CB 1.166 70.047 68.868 0.022 0.000 0.938 186 T HN 0.331 nan 8.240 nan 0.000 0.444 187 V N 5.731 125.757 119.914 0.187 0.000 2.513 187 V HA 0.442 4.558 4.120 -0.007 0.000 0.299 187 V C 0.083 176.257 176.094 0.133 0.000 1.035 187 V CA -0.885 61.472 62.300 0.095 0.000 0.889 187 V CB 1.908 33.710 31.823 -0.034 0.000 0.988 187 V HN 0.894 nan 8.190 nan 0.000 0.440 188 Q N 2.793 122.607 119.800 0.024 0.000 2.267 188 Q HA 0.473 4.808 4.340 -0.007 0.000 0.255 188 Q C -1.437 174.478 176.000 -0.143 0.000 0.923 188 Q CA -0.061 55.755 55.803 0.023 0.000 0.925 188 Q CB 1.322 30.099 28.738 0.065 0.000 1.195 188 Q HN 0.659 nan 8.270 nan 0.000 0.417 189 Y N 0.454 120.544 120.300 -0.351 0.000 2.772 189 Y HA 0.727 5.272 4.550 -0.007 0.000 0.324 189 Y C -0.268 175.438 175.900 -0.323 0.000 1.169 189 Y CA -1.034 56.809 58.100 -0.428 0.000 1.198 189 Y CB 1.380 39.322 38.460 -0.864 0.000 1.402 189 Y HN 0.280 nan 8.280 nan 0.000 0.577 190 V N 0.777 120.719 119.914 0.047 0.000 2.823 190 V HA 0.205 4.321 4.120 -0.007 0.000 0.296 190 V C -0.978 175.254 176.094 0.229 0.000 1.250 190 V CA -1.001 61.374 62.300 0.124 0.000 0.939 190 V CB 1.910 33.782 31.823 0.082 0.000 1.062 190 V HN 0.705 nan 8.190 nan 0.000 0.433 191 Q N 1.981 121.949 119.800 0.279 0.000 2.544 191 Q HA 0.461 4.797 4.340 -0.007 0.000 0.194 191 Q C -0.119 175.978 176.000 0.162 0.000 1.104 191 Q CA 0.226 56.179 55.803 0.250 0.000 1.131 191 Q CB 0.453 29.314 28.738 0.205 0.000 1.210 191 Q HN 0.722 nan 8.270 nan 0.000 0.639 192 D N -0.051 120.428 120.400 0.131 0.000 2.296 192 D HA 0.057 4.692 4.640 -0.007 0.000 0.224 192 D C -1.137 175.215 176.300 0.085 0.000 1.324 192 D CA -0.322 53.737 54.000 0.099 0.000 0.940 192 D CB 0.036 40.892 40.800 0.092 0.000 1.492 192 D HN 0.586 nan 8.370 nan 0.000 0.531 193 N N 2.166 120.911 118.700 0.076 0.000 2.756 193 N HA -0.210 4.525 4.740 -0.007 0.000 0.269 193 N C 0.728 176.281 175.510 0.071 0.000 0.949 193 N CA 1.776 54.867 53.050 0.067 0.000 0.845 193 N CB -0.405 38.115 38.487 0.055 0.000 0.919 193 N HN 0.745 nan 8.380 nan 0.000 0.566 194 G N -2.290 106.562 108.800 0.086 0.000 2.033 194 G HA2 0.510 4.465 3.960 -0.007 0.000 0.088 194 G HA3 0.510 4.465 3.960 -0.007 0.000 0.088 194 G C -1.370 173.597 174.900 0.111 0.000 0.790 194 G CA 0.273 45.432 45.100 0.098 0.000 1.131 194 G HN 0.970 nan 8.290 nan 0.000 0.361 195 A N -1.336 121.544 122.820 0.099 0.000 2.590 195 A HA 0.740 5.055 4.320 -0.007 0.000 0.296 195 A C -0.049 177.600 177.584 0.108 0.000 1.050 195 A CA 0.382 52.473 52.037 0.089 0.000 0.697 195 A CB 0.819 19.837 19.000 0.030 0.000 1.277 195 A HN 2.140 nan 8.150 nan 0.000 0.411 196 V N 0.992 121.013 119.914 0.178 0.000 5.195 196 V HA -0.225 3.891 4.120 -0.007 0.000 0.361 196 V C -0.273 176.004 176.094 0.304 0.000 0.690 196 V CA 1.649 64.120 62.300 0.285 0.000 1.388 196 V CB -1.683 30.263 31.823 0.205 0.000 1.652 196 V HN 0.698 nan 8.190 nan 0.000 0.461 197 I N 7.069 127.832 120.570 0.321 0.000 2.389 197 I HA 0.452 4.618 4.170 -0.007 0.000 0.288 197 I C -1.820 174.324 176.117 0.044 0.000 0.999 197 I CA -2.076 59.336 61.300 0.186 0.000 1.129 197 I CB 2.343 40.409 38.000 0.110 0.000 1.288 197 I HN 0.303 nan 8.210 nan 0.000 0.444 198 P HA 0.091 nan 4.420 nan 0.000 0.275 198 P C 0.219 177.384 177.300 -0.224 0.000 1.227 198 P CA -0.042 62.643 63.100 -0.692 0.000 0.781 198 P CB 2.177 33.425 31.700 -0.753 0.000 0.906 199 V N 3.076 122.861 119.914 -0.215 0.000 2.911 199 V HA 0.161 4.276 4.120 -0.007 0.000 0.237 199 V C 1.026 177.183 176.094 0.106 0.000 1.156 199 V CA 1.126 63.424 62.300 -0.004 0.000 1.180 199 V CB -0.330 31.478 31.823 -0.025 0.000 0.932 199 V HN 0.712 nan 8.190 nan 0.000 0.483 200 R N -1.285 119.224 120.500 0.016 0.000 2.690 200 R HA 0.570 4.906 4.340 -0.007 0.000 0.269 200 R C -1.889 174.411 176.300 0.001 0.000 1.037 200 R CA -0.723 55.430 56.100 0.088 0.000 0.877 200 R CB 1.714 32.047 30.300 0.055 0.000 1.255 200 R HN -0.175 nan 8.270 nan 0.000 0.467 201 V N 3.507 123.440 119.914 0.032 0.000 2.405 201 V HA 0.030 4.146 4.120 -0.007 0.000 0.264 201 V C 1.127 177.229 176.094 0.014 0.000 1.048 201 V CA -0.152 62.151 62.300 0.005 0.000 0.966 201 V CB 0.525 32.349 31.823 0.003 0.000 1.015 201 V HN 0.788 nan 8.190 nan 0.000 0.477 202 H N 4.010 123.053 119.070 -0.044 0.000 2.299 202 H HA -0.006 4.546 4.556 -0.007 0.000 0.302 202 H C 0.994 176.275 175.328 -0.078 0.000 1.078 202 H CA 1.864 57.888 56.048 -0.040 0.000 1.323 202 H CB 0.712 30.470 29.762 -0.007 0.000 1.381 202 H HN 0.638 nan 8.280 nan 0.000 0.498 203 T N -0.607 114.060 114.554 0.189 0.000 2.889 203 T HA 0.532 4.877 4.350 -0.007 0.000 0.315 203 T C -1.262 173.440 174.700 0.004 0.000 1.291 203 T CA -0.844 61.291 62.100 0.058 0.000 1.028 203 T CB 1.241 70.226 68.868 0.195 0.000 1.235 203 T HN 0.112 nan 8.240 nan 0.000 0.491 204 I N 3.042 123.573 120.570 -0.065 0.000 2.499 204 I HA 0.570 4.736 4.170 -0.007 0.000 0.288 204 I C -0.954 175.235 176.117 0.119 0.000 1.048 204 I CA -1.174 60.135 61.300 0.015 0.000 1.062 204 I CB 2.359 40.346 38.000 -0.023 0.000 1.238 204 I HN 0.436 nan 8.210 nan 0.000 0.426 205 V N 7.166 127.175 119.914 0.158 0.000 2.444 205 V HA 0.541 4.657 4.120 -0.007 0.000 0.294 205 V C -0.388 175.816 176.094 0.183 0.000 1.022 205 V CA -0.616 61.806 62.300 0.204 0.000 0.850 205 V CB 2.287 34.213 31.823 0.172 0.000 0.992 205 V HN 0.600 nan 8.190 nan 0.000 0.426 206 I N 3.144 123.838 120.570 0.207 0.000 2.619 206 I HA 0.802 4.967 4.170 -0.007 0.000 0.292 206 I C -0.791 175.465 176.117 0.230 0.000 1.100 206 I CA 0.107 61.531 61.300 0.207 0.000 1.043 206 I CB 2.359 40.479 38.000 0.200 0.000 1.239 206 I HN 0.567 nan 8.210 nan 0.000 0.420 207 S N 6.157 122.010 115.700 0.255 0.000 2.557 207 S HA 0.706 5.172 4.470 -0.007 0.000 0.291 207 S C -1.123 173.696 174.600 0.366 0.000 1.116 207 S CA -0.611 57.785 58.200 0.327 0.000 0.992 207 S CB 1.996 65.397 63.200 0.336 0.000 1.028 207 S HN 0.618 nan 8.310 nan 0.000 0.484 208 V N 3.349 123.474 119.914 0.353 0.000 2.841 208 V HA 0.497 4.613 4.120 -0.007 0.000 0.310 208 V C -0.568 175.450 176.094 -0.127 0.000 1.090 208 V CA -0.684 61.713 62.300 0.161 0.000 0.930 208 V CB 1.986 33.904 31.823 0.160 0.000 1.014 208 V HN 0.971 nan 8.190 nan 0.000 0.425 209 Q N 5.334 124.606 119.800 -0.879 0.000 2.421 209 Q HA 0.350 4.686 4.340 -0.007 0.000 0.255 209 Q C -0.920 174.870 176.000 -0.350 0.000 1.013 209 Q CA 0.053 54.991 55.803 -1.442 0.000 0.895 209 Q CB 0.505 28.428 28.738 -1.358 0.000 1.271 209 Q HN 0.996 nan 8.270 nan 0.000 0.460 210 H N 0.219 119.205 119.070 -0.140 0.000 2.981 210 H HA 0.379 4.930 4.556 -0.007 0.000 0.327 210 H C -1.097 174.292 175.328 0.101 0.000 1.342 210 H CA -1.133 54.973 56.048 0.096 0.000 1.123 210 H CB 0.621 30.518 29.762 0.225 0.000 1.851 210 H HN 0.536 nan 8.280 nan 0.000 0.531 211 N N 0.757 119.676 118.700 0.365 0.000 2.467 211 N HA 0.002 4.738 4.740 -0.007 0.000 0.262 211 N C 1.188 176.871 175.510 0.288 0.000 1.234 211 N CA -0.320 52.880 53.050 0.249 0.000 0.952 211 N CB 1.139 39.752 38.487 0.211 0.000 1.158 211 N HN 0.592 nan 8.380 nan 0.000 0.463 212 E N 0.374 120.686 120.200 0.186 0.000 2.072 212 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 212 E C -0.462 176.186 176.600 0.079 0.000 0.985 212 E CA 1.046 57.535 56.400 0.148 0.000 0.801 212 E CB -0.031 29.729 29.700 0.100 0.000 0.750 212 E HN 0.515 nan 8.360 nan 0.000 0.452 213 D N 1.224 121.662 120.400 0.063 0.000 2.767 213 D HA 0.101 4.737 4.640 -0.007 0.000 0.231 213 D C 0.154 176.433 176.300 -0.034 0.000 1.105 213 D CA 0.320 54.331 54.000 0.019 0.000 1.024 213 D CB 0.089 40.910 40.800 0.035 0.000 1.123 213 D HN -0.006 nan 8.370 nan 0.000 0.470 214 I N 1.114 121.613 120.570 -0.118 0.000 2.715 214 I HA 0.006 4.172 4.170 -0.007 0.000 0.288 214 I C -0.394 175.523 176.117 -0.335 0.000 1.371 214 I CA -0.263 60.860 61.300 -0.296 0.000 1.056 214 I CB 2.122 39.815 38.000 -0.512 0.000 1.339 214 I HN -0.068 nan 8.210 nan 0.000 0.425 215 T N 5.349 119.722 114.554 -0.301 0.000 2.899 215 T HA 0.202 4.548 4.350 -0.007 0.000 0.295 215 T C 1.144 175.659 174.700 -0.310 0.000 1.033 215 T CA -0.165 61.790 62.100 -0.242 0.000 1.084 215 T CB 0.656 69.426 68.868 -0.162 0.000 0.979 215 T HN 0.503 nan 8.240 nan 0.000 0.532 216 L N 2.991 124.081 121.223 -0.221 0.000 2.079 216 L HA 0.028 4.364 4.340 -0.007 0.000 0.210 216 L C 2.574 179.344 176.870 -0.166 0.000 1.081 216 L CA 1.898 56.623 54.840 -0.192 0.000 0.752 216 L CB -1.045 40.959 42.059 -0.092 0.000 0.896 216 L HN 0.893 nan 8.230 nan 0.000 0.433 217 E N -1.030 119.088 120.200 -0.135 0.000 2.110 217 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 217 E C 2.031 178.551 176.600 -0.133 0.000 0.988 217 E CA 1.096 57.432 56.400 -0.107 0.000 0.804 217 E CB 0.058 29.711 29.700 -0.080 0.000 0.745 217 E HN 0.546 nan 8.360 nan 0.000 0.458 218 A N 0.511 123.213 122.820 -0.197 0.000 1.968 218 A HA -0.100 4.216 4.320 -0.007 0.000 0.217 218 A C 2.113 179.525 177.584 -0.286 0.000 1.169 218 A CA 0.960 52.868 52.037 -0.215 0.000 0.638 218 A CB -0.306 18.540 19.000 -0.256 0.000 0.812 218 A HN 0.213 nan 8.150 nan 0.000 0.446 219 M N -1.085 118.239 119.600 -0.460 0.000 2.099 219 M HA -0.110 4.366 4.480 -0.007 0.000 0.262 219 M C 2.347 178.595 176.300 -0.087 0.000 1.067 219 M CA 1.422 56.412 55.300 -0.517 0.000 1.124 219 M CB -0.344 31.873 32.600 -0.638 0.000 1.353 219 M HN 0.307 nan 8.290 nan 0.000 0.410 220 R N 0.193 120.644 120.500 -0.081 0.000 2.105 220 R HA -0.193 4.143 4.340 -0.007 0.000 0.239 220 R C 2.132 178.428 176.300 -0.006 0.000 1.135 220 R CA 1.733 57.828 56.100 -0.008 0.000 0.967 220 R CB -0.328 29.959 30.300 -0.021 0.000 0.861 220 R HN 0.489 nan 8.270 nan 0.000 0.442 221 E N 0.491 120.676 120.200 -0.025 0.000 2.046 221 E HA -0.132 4.214 4.350 -0.007 0.000 0.190 221 E C 1.883 178.500 176.600 0.027 0.000 0.982 221 E CA 1.074 57.461 56.400 -0.021 0.000 0.800 221 E CB -0.039 29.644 29.700 -0.030 0.000 0.756 221 E HN 0.330 nan 8.360 nan 0.000 0.449 222 A N 0.602 123.480 122.820 0.097 0.000 1.969 222 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 222 A C 2.034 179.717 177.584 0.165 0.000 1.169 222 A CA 0.860 53.005 52.037 0.180 0.000 0.635 222 A CB -0.397 18.842 19.000 0.400 0.000 0.810 222 A HN 0.314 nan 8.150 nan 0.000 0.445 223 L N -0.354 120.974 121.223 0.175 0.000 2.141 223 L HA -0.055 4.281 4.340 -0.007 0.000 0.209 223 L C 2.306 179.230 176.870 0.090 0.000 1.094 223 L CA 2.113 57.047 54.840 0.156 0.000 0.763 223 L CB -0.640 41.528 42.059 0.181 0.000 0.908 223 L HN 0.486 nan 8.230 nan 0.000 0.437 224 K N -1.112 119.298 120.400 0.017 0.000 2.067 224 K HA -0.074 4.242 4.320 -0.007 0.000 0.203 224 K C 1.929 178.505 176.600 -0.041 0.000 1.048 224 K CA 0.675 56.913 56.287 -0.081 0.000 0.954 224 K CB 0.271 32.613 32.500 -0.262 0.000 0.737 224 K HN 0.101 nan 8.250 nan 0.000 0.444 225 E N 0.805 120.994 120.200 -0.019 0.000 2.021 225 E HA -0.128 4.218 4.350 -0.007 0.000 0.189 225 E C 2.049 178.660 176.600 0.019 0.000 0.980 225 E CA 1.285 57.683 56.400 -0.004 0.000 0.803 225 E CB -0.065 29.634 29.700 -0.002 0.000 0.766 225 E HN 0.402 nan 8.360 nan 0.000 0.449 226 Q N 0.308 120.128 119.800 0.034 0.000 2.331 226 Q HA -0.015 4.320 4.340 -0.007 0.000 0.203 226 Q C 2.189 178.206 176.000 0.029 0.000 0.944 226 Q CA 1.031 56.852 55.803 0.030 0.000 0.892 226 Q CB 0.509 29.267 28.738 0.033 0.000 0.983 226 Q HN 0.203 nan 8.270 nan 0.000 0.482 227 V N -2.331 117.612 119.914 0.048 0.000 2.840 227 V HA 0.027 4.143 4.120 -0.007 0.000 0.234 227 V C 1.797 177.936 176.094 0.075 0.000 1.159 227 V CA 0.334 62.666 62.300 0.052 0.000 1.194 227 V CB -0.295 31.562 31.823 0.055 0.000 0.971 227 V HN 0.171 nan 8.190 nan 0.000 0.494 228 I N 0.803 121.435 120.570 0.104 0.000 2.076 228 I HA -0.217 3.949 4.170 -0.007 0.000 0.237 228 I C 2.762 178.952 176.117 0.120 0.000 1.059 228 I CA 2.439 63.825 61.300 0.143 0.000 1.317 228 I CB -0.381 37.760 38.000 0.234 0.000 1.037 228 I HN 0.274 nan 8.210 nan 0.000 0.398 229 K N 0.556 121.012 120.400 0.093 0.000 2.360 229 K HA -0.075 4.241 4.320 -0.007 0.000 0.201 229 K C 1.754 178.386 176.600 0.054 0.000 1.046 229 K CA 1.115 57.446 56.287 0.072 0.000 0.945 229 K CB -0.116 32.409 32.500 0.041 0.000 0.750 229 K HN 0.346 nan 8.250 nan 0.000 0.464 230 A N 0.410 123.259 122.820 0.048 0.000 2.251 230 A HA 0.031 4.347 4.320 -0.007 0.000 0.209 230 A C 1.702 179.308 177.584 0.038 0.000 1.187 230 A CA 0.691 52.748 52.037 0.033 0.000 0.823 230 A CB 0.030 19.042 19.000 0.020 0.000 0.846 230 A HN 0.193 nan 8.150 nan 0.000 0.486 231 V N -4.802 115.146 119.914 0.057 0.000 3.368 231 V HA 0.295 4.411 4.120 -0.007 0.000 0.255 231 V C 0.227 176.373 176.094 0.086 0.000 1.466 231 V CA 0.058 62.395 62.300 0.062 0.000 1.095 231 V CB -0.013 31.846 31.823 0.060 0.000 0.899 231 V HN -0.056 nan 8.190 nan 0.000 0.440 232 V N 3.663 123.640 119.914 0.106 0.000 2.432 232 V HA 0.431 4.546 4.120 -0.007 0.000 0.271 232 V C -2.158 174.024 176.094 0.147 0.000 1.046 232 V CA -1.350 61.035 62.300 0.142 0.000 0.945 232 V CB 0.553 32.467 31.823 0.152 0.000 0.992 232 V HN 0.383 nan 8.190 nan 0.000 0.471 233 P HA 0.062 nan 4.420 nan 0.000 0.262 233 P C 0.817 178.126 177.300 0.015 0.000 1.182 233 P CA 0.267 63.425 63.100 0.097 0.000 0.761 233 P CB 0.799 32.576 31.700 0.129 0.000 0.795 234 A N 5.146 127.948 122.820 -0.030 0.000 1.940 234 A HA -0.310 4.005 4.320 -0.007 0.000 0.221 234 A C 2.082 179.593 177.584 -0.121 0.000 1.190 234 A CA 2.176 54.186 52.037 -0.044 0.000 0.647 234 A CB -1.146 17.827 19.000 -0.045 0.000 0.821 234 A HN 0.627 nan 8.150 nan 0.000 0.457 235 K N -1.752 118.484 120.400 -0.273 0.000 2.189 235 K HA -0.247 4.069 4.320 -0.007 0.000 0.207 235 K C 1.471 177.797 176.600 -0.456 0.000 1.046 235 K CA 2.238 58.258 56.287 -0.445 0.000 0.928 235 K CB -0.323 31.750 32.500 -0.712 0.000 0.720 235 K HN 0.633 nan 8.250 nan 0.000 0.458 236 Y N 0.174 120.466 120.300 -0.014 0.000 2.509 236 Y HA 0.239 4.785 4.550 -0.007 0.000 0.270 236 Y C 0.702 176.594 175.900 -0.013 0.000 1.103 236 Y CA -0.255 57.830 58.100 -0.024 0.000 1.278 236 Y CB 0.194 38.636 38.460 -0.030 0.000 1.087 236 Y HN -0.125 nan 8.280 nan 0.000 0.542 237 L N 0.846 122.144 121.223 0.125 0.000 2.395 237 L HA 0.295 4.631 4.340 -0.007 0.000 0.269 237 L C -0.453 176.455 176.870 0.064 0.000 1.133 237 L CA 0.008 54.911 54.840 0.105 0.000 0.812 237 L CB 1.003 43.145 42.059 0.139 0.000 1.125 237 L HN 0.096 nan 8.230 nan 0.000 0.452 238 D N -0.900 119.537 120.400 0.061 0.000 2.732 238 D HA 0.161 4.797 4.640 -0.007 0.000 0.292 238 D C 0.186 176.515 176.300 0.048 0.000 1.135 238 D CA -0.522 53.497 54.000 0.032 0.000 1.071 238 D CB 1.580 42.378 40.800 -0.004 0.000 1.457 238 D HN 0.426 nan 8.370 nan 0.000 0.547 239 E N -0.492 119.722 120.200 0.024 0.000 2.478 239 E HA -0.009 4.337 4.350 -0.007 0.000 0.194 239 E C -0.058 176.554 176.600 0.021 0.000 1.045 239 E CA 0.532 56.949 56.400 0.028 0.000 0.868 239 E CB 0.368 30.075 29.700 0.012 0.000 0.885 239 E HN 0.348 nan 8.360 nan 0.000 0.505 240 D N -0.239 120.157 120.400 -0.007 0.000 2.423 240 D HA 0.007 4.643 4.640 -0.007 0.000 0.212 240 D C 0.286 176.532 176.300 -0.090 0.000 1.060 240 D CA 0.219 54.191 54.000 -0.047 0.000 0.872 240 D CB 0.215 40.967 40.800 -0.081 0.000 1.012 240 D HN -0.100 nan 8.370 nan 0.000 0.503 241 T N 1.948 116.445 114.554 -0.095 0.000 2.830 241 T HA -0.045 4.301 4.350 -0.007 0.000 0.282 241 T C 0.740 175.287 174.700 -0.255 0.000 1.024 241 T CA 0.582 62.563 62.100 -0.198 0.000 1.144 241 T CB 0.329 69.085 68.868 -0.187 0.000 1.035 241 T HN -0.005 nan 8.240 nan 0.000 0.507 242 I N 3.449 123.844 120.570 -0.292 0.000 2.353 242 I HA 0.339 4.505 4.170 -0.007 0.000 0.293 242 I C -0.550 175.303 176.117 -0.440 0.000 0.992 242 I CA -0.731 60.417 61.300 -0.252 0.000 1.268 242 I CB 0.906 38.836 38.000 -0.117 0.000 1.387 242 I HN 0.562 nan 8.210 nan 0.000 0.478 243 Y N 4.309 124.482 120.300 -0.211 0.000 2.352 243 Y HA 0.421 4.967 4.550 -0.007 0.000 0.339 243 Y C 0.029 175.735 175.900 -0.324 0.000 0.992 243 Y CA -0.613 57.393 58.100 -0.157 0.000 1.100 243 Y CB 1.091 39.514 38.460 -0.062 0.000 1.192 243 Y HN 0.414 nan 8.280 nan 0.000 0.458 244 H N 5.340 124.525 119.070 0.193 0.000 2.675 244 H HA 0.359 4.911 4.556 -0.007 0.000 0.258 244 H C -1.215 174.206 175.328 0.155 0.000 1.271 244 H CA -0.432 55.703 56.048 0.144 0.000 1.462 244 H CB 0.617 30.440 29.762 0.102 0.000 1.467 244 H HN 0.577 nan 8.280 nan 0.000 0.501 245 L N 3.226 124.589 121.223 0.233 0.000 2.265 245 L HA 0.220 4.556 4.340 -0.007 0.000 0.289 245 L C 0.260 177.236 176.870 0.177 0.000 1.033 245 L CA -0.767 54.192 54.840 0.199 0.000 0.814 245 L CB 1.141 43.295 42.059 0.158 0.000 1.203 245 L HN 0.419 nan 8.230 nan 0.000 0.423 246 Q N 0.928 120.848 119.800 0.200 0.000 2.453 246 Q HA -0.170 4.166 4.340 -0.007 0.000 0.330 246 Q C -1.922 174.177 176.000 0.165 0.000 1.417 246 Q CA 0.184 56.108 55.803 0.201 0.000 0.902 246 Q CB -1.202 27.640 28.738 0.172 0.000 1.154 246 Q HN 0.588 nan 8.270 nan 0.000 0.395 247 P HA -0.131 nan 4.420 nan 0.000 0.215 247 P C 0.974 178.328 177.300 0.090 0.000 1.153 247 P CA 1.676 64.853 63.100 0.128 0.000 0.853 247 P CB 0.006 31.763 31.700 0.094 0.000 0.788 248 S N -1.505 114.248 115.700 0.088 0.000 2.786 248 S HA 0.367 4.833 4.470 -0.007 0.000 0.223 248 S C 1.383 176.034 174.600 0.085 0.000 0.956 248 S CA 0.290 58.528 58.200 0.064 0.000 0.961 248 S CB -1.111 62.111 63.200 0.037 0.000 0.784 248 S HN 0.413 nan 8.310 nan 0.000 0.519 249 G N 2.494 111.356 108.800 0.105 0.000 2.588 249 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.273 249 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.273 249 G C -0.383 174.625 174.900 0.179 0.000 1.211 249 G CA -0.456 44.709 45.100 0.108 0.000 0.958 249 G HN 0.523 nan 8.290 nan 0.000 0.543 250 R N 0.051 120.674 120.500 0.204 0.000 2.474 250 R HA 0.616 4.952 4.340 -0.007 0.000 0.295 250 R C -1.092 175.398 176.300 0.316 0.000 0.980 250 R CA -0.559 55.761 56.100 0.366 0.000 0.934 250 R CB 1.801 32.300 30.300 0.333 0.000 1.101 250 R HN 0.560 nan 8.270 nan 0.000 0.469 251 F N 3.472 123.447 119.950 0.042 0.000 2.769 251 F HA 0.238 4.761 4.527 -0.007 0.000 0.358 251 F C -0.496 174.997 175.800 -0.511 0.000 1.285 251 F CA -1.152 56.764 58.000 -0.139 0.000 1.199 251 F CB 0.011 39.013 39.000 0.004 0.000 1.558 251 F HN 0.229 nan 8.300 nan 0.000 0.583 252 V N 3.697 123.578 119.914 -0.055 0.000 2.607 252 V HA 0.015 4.131 4.120 -0.007 0.000 0.228 252 V C 1.862 177.981 176.094 0.043 0.000 1.106 252 V CA 0.405 62.592 62.300 -0.189 0.000 1.141 252 V CB -0.052 31.751 31.823 -0.033 0.000 0.808 252 V HN 0.392 nan 8.190 nan 0.000 0.501 253 I N 2.243 122.872 120.570 0.098 0.000 3.616 253 I HA 0.068 4.234 4.170 -0.007 0.000 0.306 253 I C 1.956 178.184 176.117 0.185 0.000 1.232 253 I CA 0.806 62.178 61.300 0.121 0.000 1.182 253 I CB -1.797 36.249 38.000 0.077 0.000 1.007 253 I HN 0.416 nan 8.210 nan 0.000 0.479 254 G N 1.068 110.082 108.800 0.358 0.000 2.916 254 G HA2 0.071 4.026 3.960 -0.007 0.000 0.205 254 G HA3 0.071 4.026 3.960 -0.007 0.000 0.205 254 G C 1.043 176.247 174.900 0.506 0.000 1.163 254 G CA 0.035 45.398 45.100 0.438 0.000 0.821 254 G HN 0.513 nan 8.290 nan 0.000 0.515 255 G N 0.776 109.786 108.800 0.351 0.000 2.568 255 G HA2 0.284 4.240 3.960 -0.007 0.000 0.231 255 G HA3 0.284 4.240 3.960 -0.007 0.000 0.231 255 G C -1.932 173.086 174.900 0.197 0.000 1.261 255 G CA -0.714 44.573 45.100 0.311 0.000 0.855 255 G HN 0.112 nan 8.290 nan 0.000 0.576 256 P HA -0.066 nan 4.420 nan 0.000 0.245 256 P C 0.002 177.365 177.300 0.105 0.000 1.123 256 P CA 0.872 64.063 63.100 0.151 0.000 0.853 256 P CB 0.359 32.181 31.700 0.204 0.000 0.786 257 Q N 3.288 123.101 119.800 0.022 0.000 2.521 257 Q HA 0.132 4.468 4.340 -0.007 0.000 0.215 257 Q C 1.575 177.557 176.000 -0.029 0.000 0.750 257 Q CA 0.557 56.344 55.803 -0.025 0.000 0.945 257 Q CB -0.602 28.111 28.738 -0.043 0.000 1.320 257 Q HN 0.274 nan 8.270 nan 0.000 0.501 258 G N 2.453 111.225 108.800 -0.047 0.000 2.452 258 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.311 258 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.311 258 G C -0.340 174.526 174.900 -0.056 0.000 0.841 258 G CA 1.099 46.150 45.100 -0.082 0.000 0.907 258 G HN 0.634 nan 8.290 nan 0.000 0.502 259 D N -1.740 118.634 120.400 -0.043 0.000 2.697 259 D HA 0.005 4.641 4.640 -0.007 0.000 0.235 259 D C 0.830 177.117 176.300 -0.022 0.000 1.167 259 D CA 2.393 56.374 54.000 -0.032 0.000 0.656 259 D CB -1.438 39.344 40.800 -0.030 0.000 1.025 259 D HN 2.060 nan 8.370 nan 0.000 0.419 260 A N -1.555 121.254 122.820 -0.018 0.000 2.412 260 A HA 0.316 4.632 4.320 -0.007 0.000 0.676 260 A C 0.791 178.376 177.584 0.003 0.000 0.183 260 A CA 0.252 52.286 52.037 -0.004 0.000 0.107 260 A CB -0.929 18.068 19.000 -0.005 0.000 3.914 260 A HN 1.021 nan 8.150 nan 0.000 0.540 261 G N 0.044 108.854 108.800 0.017 0.000 2.507 261 G HA2 0.738 4.694 3.960 -0.007 0.000 0.271 261 G HA3 0.738 4.694 3.960 -0.007 0.000 0.271 261 G C -0.117 174.804 174.900 0.034 0.000 1.189 261 G CA 0.112 45.227 45.100 0.026 0.000 0.859 261 G HN 1.861 nan 8.290 nan 0.000 0.542 262 V N -0.334 119.605 119.914 0.041 0.000 3.147 262 V HA 0.468 4.584 4.120 -0.007 0.000 0.306 262 V C -0.011 176.103 176.094 0.033 0.000 1.209 262 V CA -0.890 61.428 62.300 0.030 0.000 1.023 262 V CB 2.275 34.108 31.823 0.017 0.000 1.059 262 V HN 0.858 nan 8.190 nan 0.000 0.435 263 T N 1.471 116.036 114.554 0.019 0.000 2.889 263 T HA 0.539 4.885 4.350 -0.007 0.000 0.291 263 T C 0.989 175.686 174.700 -0.005 0.000 0.995 263 T CA 0.704 62.813 62.100 0.015 0.000 1.092 263 T CB 1.164 70.038 68.868 0.010 0.000 0.954 263 T HN 1.780 nan 8.240 nan 0.000 0.506 264 G N 1.918 110.709 108.800 -0.014 0.000 2.148 264 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.254 264 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.254 264 G C 0.758 175.619 174.900 -0.065 0.000 0.981 264 G CA 0.117 45.185 45.100 -0.053 0.000 0.670 264 G HN 0.654 nan 8.290 nan 0.000 0.528 265 R N -0.437 120.043 120.500 -0.034 0.000 2.427 265 R HA 0.232 4.568 4.340 -0.007 0.000 0.262 265 R C 0.661 176.935 176.300 -0.042 0.000 0.943 265 R CA 0.109 56.188 56.100 -0.035 0.000 1.081 265 R CB 0.130 30.431 30.300 0.002 0.000 1.166 265 R HN 0.116 nan 8.270 nan 0.000 0.534 266 K N 0.545 120.912 120.400 -0.055 0.000 3.123 266 K HA 0.192 4.508 4.320 -0.007 0.000 0.209 266 K C 0.641 177.193 176.600 -0.081 0.000 1.132 266 K CA -0.123 56.131 56.287 -0.054 0.000 0.992 266 K CB 0.295 32.779 32.500 -0.026 0.000 0.773 266 K HN -0.072 nan 8.250 nan 0.000 0.458 267 I N 0.961 121.435 120.570 -0.159 0.000 2.335 267 I HA -0.244 3.921 4.170 -0.007 0.000 0.251 267 I C 1.341 177.353 176.117 -0.176 0.000 1.129 267 I CA 1.195 62.333 61.300 -0.270 0.000 1.402 267 I CB -0.228 37.514 38.000 -0.430 0.000 1.069 267 I HN 0.308 nan 8.210 nan 0.000 0.424 268 I N -0.223 120.286 120.570 -0.101 0.000 2.703 268 I HA -0.057 4.108 4.170 -0.007 0.000 0.259 268 I C 2.536 178.716 176.117 0.104 0.000 1.151 268 I CA 0.943 62.261 61.300 0.031 0.000 1.470 268 I CB -1.344 36.668 38.000 0.019 0.000 1.112 268 I HN 0.156 nan 8.210 nan 0.000 0.437 269 V N -1.179 118.783 119.914 0.080 0.000 3.217 269 V HA -0.043 4.072 4.120 -0.007 0.000 0.264 269 V C 1.533 177.789 176.094 0.270 0.000 1.135 269 V CA 1.508 63.905 62.300 0.162 0.000 1.142 269 V CB -0.547 31.358 31.823 0.137 0.000 0.754 269 V HN 0.150 nan 8.190 nan 0.000 0.484 270 D N 0.972 121.467 120.400 0.158 0.000 2.348 270 D HA 0.064 4.700 4.640 -0.007 0.000 0.211 270 D C 1.796 178.146 176.300 0.084 0.000 0.998 270 D CA 1.477 55.576 54.000 0.164 0.000 0.873 270 D CB 0.663 41.457 40.800 -0.010 0.000 0.925 270 D HN 0.826 nan 8.370 nan 0.000 0.524 271 T N -2.584 112.039 114.554 0.114 0.000 3.257 271 T HA 0.061 4.407 4.350 -0.007 0.000 0.176 271 T C 1.022 175.702 174.700 -0.034 0.000 0.892 271 T CA -0.196 61.925 62.100 0.035 0.000 1.147 271 T CB -0.120 68.846 68.868 0.163 0.000 1.840 271 T HN -0.102 nan 8.240 nan 0.000 0.375 272 Y N 1.380 121.955 120.300 0.458 0.000 2.557 272 Y HA 0.584 5.130 4.550 -0.007 0.000 0.247 272 Y C 1.685 177.781 175.900 0.326 0.000 1.164 272 Y CA -0.654 57.675 58.100 0.382 0.000 1.218 272 Y CB 0.297 38.931 38.460 0.290 0.000 1.210 272 Y HN 0.833 nan 8.280 nan 0.000 0.529 273 G N 0.540 109.557 108.800 0.362 0.000 2.249 273 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.273 273 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.273 273 G C 1.122 176.251 174.900 0.381 0.000 1.036 273 G CA 0.443 45.734 45.100 0.318 0.000 0.824 273 G HN 1.210 nan 8.290 nan 0.000 0.504 274 G N -2.506 106.483 108.800 0.314 0.000 2.132 274 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.234 274 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.234 274 G C 0.964 175.977 174.900 0.188 0.000 0.989 274 G CA 1.000 46.249 45.100 0.248 0.000 0.676 274 G HN 0.887 nan 8.290 nan 0.000 0.522 275 W N 0.402 121.700 121.300 -0.004 0.000 2.808 275 W HA 0.344 5.001 4.660 -0.005 0.000 0.266 275 W C 1.594 177.692 176.519 -0.702 0.000 1.247 275 W CA 1.406 58.515 57.345 -0.392 0.000 1.440 275 W CB 0.033 29.175 29.460 -0.530 0.000 1.040 275 W HN 0.311 nan 8.180 nan 0.000 0.606 276 G N 0.281 108.887 108.800 -0.324 0.000 2.992 276 G HA2 0.442 4.398 3.960 -0.007 0.000 0.195 276 G HA3 0.442 4.398 3.960 -0.007 0.000 0.195 276 G C -0.804 173.928 174.900 -0.280 0.000 2.032 276 G CA 0.614 45.404 45.100 -0.518 0.000 0.831 276 G HN 0.094 nan 8.290 nan 0.000 0.647 277 A N -1.627 121.015 122.820 -0.297 0.000 2.572 277 A HA 0.714 5.030 4.320 -0.007 0.000 0.295 277 A C -1.712 175.690 177.584 -0.303 0.000 1.072 277 A CA -0.448 51.236 52.037 -0.589 0.000 0.691 277 A CB 1.394 19.495 19.000 -1.497 0.000 1.291 277 A HN 0.792 nan 8.150 nan 0.000 0.404 278 H N 0.073 119.029 119.070 -0.190 0.000 2.934 278 H HA 0.472 5.024 4.556 -0.007 0.000 0.340 278 H C 0.976 176.420 175.328 0.193 0.000 1.008 278 H CA 0.085 56.214 56.048 0.134 0.000 1.317 278 H CB 1.838 31.658 29.762 0.097 0.000 1.670 278 H HN 0.821 nan 8.280 nan 0.000 0.516 279 G N 1.967 111.106 108.800 0.565 0.000 2.712 279 G HA2 0.273 4.229 3.960 -0.007 0.000 0.212 279 G HA3 0.273 4.229 3.960 -0.007 0.000 0.212 279 G C 1.129 176.205 174.900 0.293 0.000 1.142 279 G CA 0.514 45.862 45.100 0.415 0.000 0.789 279 G HN 1.031 nan 8.290 nan 0.000 0.535 280 G N -1.446 107.602 108.800 0.413 0.000 2.284 280 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.201 280 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.201 280 G C 0.707 175.642 174.900 0.058 0.000 0.998 280 G CA 0.121 45.289 45.100 0.113 0.000 0.651 280 G HN 1.026 nan 8.290 nan 0.000 0.489 281 G N 0.850 109.725 108.800 0.125 0.000 2.364 281 G HA2 0.697 4.652 3.960 -0.007 0.000 0.267 281 G HA3 0.697 4.652 3.960 -0.007 0.000 0.267 281 G C 0.435 175.262 174.900 -0.121 0.000 1.233 281 G CA 1.037 46.144 45.100 0.011 0.000 0.885 281 G HN 1.417 nan 8.290 nan 0.000 0.490 282 A N 1.908 124.625 122.820 -0.172 0.000 2.286 282 A HA 0.739 5.054 4.320 -0.007 0.000 0.286 282 A C 0.349 177.808 177.584 -0.208 0.000 1.097 282 A CA -0.462 51.401 52.037 -0.291 0.000 0.821 282 A CB 0.622 19.524 19.000 -0.163 0.000 1.076 282 A HN 0.556 nan 8.150 nan 0.000 0.490 283 F N 0.415 120.284 119.950 -0.135 0.000 2.315 283 F HA 0.131 4.654 4.527 -0.007 0.000 0.284 283 F C 1.610 177.351 175.800 -0.098 0.000 1.049 283 F CA 0.078 57.975 58.000 -0.172 0.000 1.323 283 F CB -1.083 37.765 39.000 -0.252 0.000 1.113 283 F HN 0.345 nan 8.300 nan 0.000 0.544 284 S N 0.267 116.078 115.700 0.186 0.000 2.546 284 S HA 0.357 4.823 4.470 -0.007 0.000 0.290 284 S C 1.248 175.861 174.600 0.021 0.000 1.290 284 S CA 0.765 59.031 58.200 0.110 0.000 1.069 284 S CB -0.004 63.272 63.200 0.126 0.000 0.846 284 S HN 0.776 nan 8.310 nan 0.000 0.495 285 G N 2.917 111.707 108.800 -0.017 0.000 2.194 285 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.236 285 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.236 285 G C -0.229 174.613 174.900 -0.097 0.000 0.987 285 G CA -0.247 44.826 45.100 -0.045 0.000 0.635 285 G HN 0.598 nan 8.290 nan 0.000 0.520 286 K N 1.607 121.930 120.400 -0.129 0.000 2.206 286 K HA 0.501 4.817 4.320 -0.007 0.000 0.264 286 K C -0.188 176.246 176.600 -0.277 0.000 0.967 286 K CA -0.393 55.790 56.287 -0.173 0.000 0.844 286 K CB 1.575 33.992 32.500 -0.138 0.000 1.099 286 K HN 0.393 nan 8.250 nan 0.000 0.441 287 D N 0.677 120.902 120.400 -0.293 0.000 2.414 287 D HA -0.096 4.539 4.640 -0.007 0.000 0.251 287 D C 0.937 177.003 176.300 -0.390 0.000 1.252 287 D CA -0.228 53.547 54.000 -0.375 0.000 0.999 287 D CB 0.139 40.684 40.800 -0.424 0.000 1.093 287 D HN 0.614 nan 8.370 nan 0.000 0.515 288 Y N -2.855 117.362 120.300 -0.138 0.000 2.680 288 Y HA 0.042 4.588 4.550 -0.007 0.000 0.303 288 Y C 1.578 177.430 175.900 -0.080 0.000 1.166 288 Y CA 0.777 58.833 58.100 -0.074 0.000 1.344 288 Y CB -1.323 37.182 38.460 0.075 0.000 1.002 288 Y HN 0.276 nan 8.280 nan 0.000 0.537 289 T N -2.613 111.669 114.554 -0.453 0.000 3.088 289 T HA 0.088 4.434 4.350 -0.007 0.000 0.259 289 T C 0.408 174.999 174.700 -0.181 0.000 1.122 289 T CA -0.025 61.930 62.100 -0.242 0.000 1.095 289 T CB -0.058 68.644 68.868 -0.277 0.000 0.930 289 T HN 0.040 nan 8.240 nan 0.000 0.508 290 K N 2.508 122.787 120.400 -0.202 0.000 2.285 290 K HA 0.330 4.646 4.320 -0.007 0.000 0.286 290 K C 1.273 177.763 176.600 -0.184 0.000 1.072 290 K CA -0.326 55.855 56.287 -0.175 0.000 0.913 290 K CB 1.180 33.580 32.500 -0.166 0.000 1.067 290 K HN 0.038 nan 8.250 nan 0.000 0.479 291 V N -0.173 119.621 119.914 -0.199 0.000 2.568 291 V HA -0.264 3.852 4.120 -0.007 0.000 0.253 291 V C 1.196 177.182 176.094 -0.181 0.000 1.072 291 V CA 1.569 63.715 62.300 -0.256 0.000 1.084 291 V CB -0.351 31.232 31.823 -0.400 0.000 0.676 291 V HN 0.627 nan 8.190 nan 0.000 0.469 292 D N 0.257 120.584 120.400 -0.120 0.000 2.149 292 D HA -0.152 4.483 4.640 -0.007 0.000 0.198 292 D C 2.251 178.533 176.300 -0.030 0.000 0.990 292 D CA 1.792 55.771 54.000 -0.035 0.000 0.839 292 D CB -0.036 40.757 40.800 -0.011 0.000 0.948 292 D HN 0.545 nan 8.370 nan 0.000 0.460 293 R N -0.026 120.342 120.500 -0.220 0.000 2.039 293 R HA 0.028 4.364 4.340 -0.007 0.000 0.218 293 R C 2.435 178.195 176.300 -0.900 0.000 1.220 293 R CA 0.784 56.506 56.100 -0.630 0.000 0.993 293 R CB -0.094 29.863 30.300 -0.571 0.000 0.881 293 R HN -0.079 nan 8.270 nan 0.000 0.450 294 S N 0.958 116.349 115.700 -0.514 0.000 2.389 294 S HA -0.293 4.173 4.470 -0.007 0.000 0.229 294 S C 2.018 176.512 174.600 -0.176 0.000 1.048 294 S CA 1.832 59.859 58.200 -0.288 0.000 1.117 294 S CB -0.578 62.556 63.200 -0.111 0.000 1.020 294 S HN 0.585 nan 8.310 nan 0.000 0.430 295 A N 1.188 123.928 122.820 -0.133 0.000 1.972 295 A HA 0.134 4.450 4.320 -0.007 0.000 0.219 295 A C 2.325 179.942 177.584 0.055 0.000 1.169 295 A CA 1.760 53.806 52.037 0.014 0.000 0.635 295 A CB -0.991 18.011 19.000 0.003 0.000 0.810 295 A HN 0.557 nan 8.150 nan 0.000 0.446 296 A N -1.149 121.655 122.820 -0.026 0.000 1.898 296 A HA -0.041 4.275 4.320 -0.007 0.000 0.216 296 A C 2.093 179.767 177.584 0.150 0.000 1.181 296 A CA 1.479 53.573 52.037 0.096 0.000 0.620 296 A CB -0.708 18.395 19.000 0.172 0.000 0.819 296 A HN 0.524 nan 8.150 nan 0.000 0.442 297 Y N -0.163 120.041 120.300 -0.159 0.000 2.145 297 Y HA -0.084 4.463 4.550 -0.006 0.000 0.286 297 Y C 3.034 178.934 175.900 0.001 0.000 1.145 297 Y CA 0.275 58.183 58.100 -0.320 0.000 1.148 297 Y CB -1.381 36.620 38.460 -0.765 0.000 0.981 297 Y HN 0.343 nan 8.280 nan 0.000 0.507 298 A N 0.217 123.180 122.820 0.238 0.000 1.883 298 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 298 A C 2.545 180.275 177.584 0.244 0.000 1.186 298 A CA 2.301 54.539 52.037 0.335 0.000 0.624 298 A CB -1.189 17.981 19.000 0.284 0.000 0.822 298 A HN 0.381 nan 8.150 nan 0.000 0.444 299 A N -0.310 122.592 122.820 0.138 0.000 1.972 299 A HA -0.118 4.198 4.320 -0.007 0.000 0.219 299 A C 2.150 179.765 177.584 0.052 0.000 1.169 299 A CA 2.109 54.179 52.037 0.055 0.000 0.635 299 A CB -0.410 18.634 19.000 0.073 0.000 0.810 299 A HN 0.526 nan 8.150 nan 0.000 0.446 300 R N -1.173 119.368 120.500 0.068 0.000 2.066 300 R HA -0.172 4.164 4.340 -0.007 0.000 0.232 300 R C 1.768 178.190 176.300 0.204 0.000 1.131 300 R CA 1.893 58.008 56.100 0.024 0.000 0.955 300 R CB -1.060 29.090 30.300 -0.250 0.000 0.851 300 R HN 0.592 nan 8.270 nan 0.000 0.432 301 W N 0.958 122.310 121.300 0.086 0.000 2.301 301 W HA -0.254 4.401 4.660 -0.008 0.000 0.325 301 W C 2.143 178.650 176.519 -0.020 0.000 1.250 301 W CA 2.711 60.127 57.345 0.119 0.000 1.261 301 W CB -1.085 28.484 29.460 0.182 0.000 1.157 301 W HN 0.095 nan 8.180 nan 0.000 0.473 302 V N 0.918 120.683 119.914 -0.248 0.000 2.427 302 V HA -0.105 4.011 4.120 -0.007 0.000 0.248 302 V C 2.094 178.050 176.094 -0.231 0.000 1.051 302 V CA 2.720 64.648 62.300 -0.620 0.000 1.048 302 V CB -1.375 29.799 31.823 -1.081 0.000 0.666 302 V HN 0.207 nan 8.190 nan 0.000 0.456 303 A N 0.301 123.049 122.820 -0.121 0.000 1.883 303 A HA -0.240 4.076 4.320 -0.007 0.000 0.217 303 A C 2.429 179.986 177.584 -0.045 0.000 1.186 303 A CA 2.348 54.335 52.037 -0.084 0.000 0.624 303 A CB -0.775 18.182 19.000 -0.070 0.000 0.822 303 A HN 0.642 nan 8.150 nan 0.000 0.444 304 K N -0.271 120.149 120.400 0.033 0.000 2.097 304 K HA -0.109 4.207 4.320 -0.007 0.000 0.206 304 K C 2.273 178.914 176.600 0.069 0.000 1.049 304 K CA 1.476 57.808 56.287 0.076 0.000 0.933 304 K CB -0.161 32.446 32.500 0.178 0.000 0.717 304 K HN 0.462 nan 8.250 nan 0.000 0.442 305 S N 1.170 116.909 115.700 0.067 0.000 2.359 305 S HA -0.143 4.323 4.470 -0.007 0.000 0.224 305 S C 1.773 176.403 174.600 0.050 0.000 1.035 305 S CA 1.016 59.261 58.200 0.075 0.000 1.018 305 S CB -0.223 63.051 63.200 0.123 0.000 0.876 305 S HN 0.140 nan 8.310 nan 0.000 0.448 306 L N 1.546 122.773 121.223 0.008 0.000 1.989 306 L HA -0.077 4.259 4.340 -0.007 0.000 0.211 306 L C 2.704 179.558 176.870 -0.027 0.000 1.071 306 L CA 1.652 56.472 54.840 -0.033 0.000 0.749 306 L CB -1.407 40.607 42.059 -0.075 0.000 0.890 306 L HN 0.386 nan 8.230 nan 0.000 0.431 307 V N -2.077 117.821 119.914 -0.027 0.000 2.427 307 V HA -0.233 3.883 4.120 -0.007 0.000 0.248 307 V C 2.630 178.734 176.094 0.016 0.000 1.051 307 V CA 1.602 63.890 62.300 -0.019 0.000 1.048 307 V CB -0.494 31.302 31.823 -0.046 0.000 0.666 307 V HN 0.277 nan 8.190 nan 0.000 0.456 308 K N 1.601 122.021 120.400 0.034 0.000 2.103 308 K HA 0.111 4.426 4.320 -0.007 0.000 0.207 308 K C 1.994 178.639 176.600 0.076 0.000 1.048 308 K CA 1.740 58.060 56.287 0.055 0.000 0.930 308 K CB -1.079 31.463 32.500 0.069 0.000 0.716 308 K HN 0.684 nan 8.250 nan 0.000 0.444 309 A N -0.686 122.192 122.820 0.097 0.000 2.265 309 A HA 0.289 4.605 4.320 -0.007 0.000 0.213 309 A C 1.342 179.055 177.584 0.214 0.000 1.255 309 A CA 0.858 53.008 52.037 0.188 0.000 0.862 309 A CB -0.919 18.240 19.000 0.265 0.000 0.852 309 A HN 0.412 nan 8.150 nan 0.000 0.484 310 G N -0.840 108.027 108.800 0.112 0.000 2.189 310 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.267 310 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.267 310 G C 0.818 175.751 174.900 0.056 0.000 0.975 310 G CA 0.678 45.835 45.100 0.096 0.000 0.644 310 G HN 0.558 nan 8.290 nan 0.000 0.537 311 L N 0.156 121.373 121.223 -0.009 0.000 2.633 311 L HA 0.248 4.584 4.340 -0.007 0.000 0.235 311 L C 1.512 178.338 176.870 -0.073 0.000 1.163 311 L CA 0.833 55.607 54.840 -0.111 0.000 0.859 311 L CB -0.553 41.339 42.059 -0.279 0.000 0.973 311 L HN 0.917 nan 8.230 nan 0.000 0.451 312 C N -4.858 114.421 119.300 -0.034 0.000 3.068 312 C HA 0.237 4.693 4.460 -0.007 0.000 0.344 312 C C 0.765 175.750 174.990 -0.009 0.000 1.223 312 C CA -1.229 57.778 59.018 -0.019 0.000 1.153 312 C CB 1.409 29.129 27.740 -0.034 0.000 1.396 312 C HN 0.218 nan 8.230 nan 0.000 0.485 313 R N 0.151 120.655 120.500 0.007 0.000 2.290 313 R HA 0.300 4.636 4.340 -0.007 0.000 0.197 313 R C 0.593 176.876 176.300 -0.029 0.000 0.913 313 R CA 0.238 56.339 56.100 0.001 0.000 1.040 313 R CB 0.398 30.712 30.300 0.024 0.000 0.992 313 R HN 0.725 nan 8.270 nan 0.000 0.500 314 R N 0.729 121.220 120.500 -0.015 0.000 2.572 314 R HA 0.245 4.581 4.340 -0.007 0.000 0.273 314 R C -1.890 174.433 176.300 0.038 0.000 1.168 314 R CA -0.367 55.698 56.100 -0.057 0.000 1.021 314 R CB 1.619 31.931 30.300 0.020 0.000 1.249 314 R HN -0.092 nan 8.270 nan 0.000 0.423 315 V N 3.057 122.898 119.914 -0.123 0.000 2.925 315 V HA 0.586 4.702 4.120 -0.007 0.000 0.311 315 V C -0.935 175.177 176.094 0.030 0.000 1.104 315 V CA -1.077 61.211 62.300 -0.020 0.000 0.954 315 V CB 2.206 33.977 31.823 -0.086 0.000 1.022 315 V HN 0.635 nan 8.190 nan 0.000 0.427 316 L N 4.266 125.591 121.223 0.169 0.000 2.401 316 L HA 0.612 4.948 4.340 -0.007 0.000 0.263 316 L C -0.665 176.330 176.870 0.209 0.000 1.004 316 L CA -0.399 54.619 54.840 0.298 0.000 0.881 316 L CB 1.417 43.723 42.059 0.412 0.000 1.219 316 L HN 0.763 nan 8.230 nan 0.000 0.441 317 V N 5.793 125.778 119.914 0.118 0.000 2.465 317 V HA 0.438 4.554 4.120 -0.007 0.000 0.279 317 V C -0.474 175.690 176.094 0.118 0.000 1.045 317 V CA -0.240 62.075 62.300 0.026 0.000 0.938 317 V CB 1.802 33.580 31.823 -0.076 0.000 0.986 317 V HN 0.944 nan 8.190 nan 0.000 0.467 318 Q N 4.628 124.460 119.800 0.054 0.000 2.357 318 Q HA 0.582 4.917 4.340 -0.007 0.000 0.266 318 Q C -1.586 174.340 176.000 -0.123 0.000 1.021 318 Q CA -0.494 55.325 55.803 0.026 0.000 0.784 318 Q CB 1.995 30.855 28.738 0.203 0.000 1.243 318 Q HN 0.854 nan 8.270 nan 0.000 0.465 319 V N 3.450 123.261 119.914 -0.171 0.000 2.417 319 V HA 0.604 4.720 4.120 -0.007 0.000 0.291 319 V C -1.019 174.914 176.094 -0.269 0.000 1.024 319 V CA -0.089 62.076 62.300 -0.227 0.000 0.861 319 V CB 1.906 33.610 31.823 -0.199 0.000 0.985 319 V HN 0.786 nan 8.190 nan 0.000 0.436 320 S N 5.880 121.389 115.700 -0.319 0.000 2.549 320 S HA 0.790 5.256 4.470 -0.007 0.000 0.297 320 S C -1.361 173.023 174.600 -0.359 0.000 1.115 320 S CA -0.228 57.833 58.200 -0.233 0.000 1.059 320 S CB 1.372 64.485 63.200 -0.144 0.000 1.046 320 S HN 0.726 nan 8.310 nan 0.000 0.506 321 Y N 0.266 120.534 120.300 -0.054 0.000 2.536 321 Y HA 0.662 5.208 4.550 -0.007 0.000 0.347 321 Y C 0.036 175.919 175.900 -0.029 0.000 1.000 321 Y CA -0.981 57.098 58.100 -0.035 0.000 1.051 321 Y CB 1.697 40.138 38.460 -0.032 0.000 1.259 321 Y HN 0.716 nan 8.280 nan 0.000 0.468 322 A N 2.621 125.532 122.820 0.152 0.000 2.318 322 A HA 0.544 4.860 4.320 -0.007 0.000 0.317 322 A C -0.771 176.855 177.584 0.070 0.000 1.159 322 A CA -0.811 51.273 52.037 0.078 0.000 0.799 322 A CB 0.479 19.505 19.000 0.043 0.000 1.194 322 A HN 0.860 nan 8.150 nan 0.000 0.479 323 I N 2.907 123.503 120.570 0.042 0.000 2.919 323 I HA 0.222 4.388 4.170 -0.007 0.000 0.299 323 I C 1.345 177.475 176.117 0.023 0.000 1.221 323 I CA 2.413 63.727 61.300 0.023 0.000 1.424 323 I CB 0.356 38.362 38.000 0.009 0.000 1.358 323 I HN 1.305 nan 8.210 nan 0.000 0.551 324 G N 4.636 113.447 108.800 0.020 0.000 2.358 324 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.224 324 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.224 324 G C 0.176 175.095 174.900 0.032 0.000 1.073 324 G CA -0.025 45.087 45.100 0.020 0.000 0.635 324 G HN 0.673 nan 8.290 nan 0.000 0.509 325 V N 1.920 121.863 119.914 0.048 0.000 2.649 325 V HA 0.608 4.724 4.120 -0.007 0.000 0.292 325 V C 1.633 177.782 176.094 0.093 0.000 1.055 325 V CA 0.722 63.059 62.300 0.060 0.000 1.023 325 V CB 1.159 33.017 31.823 0.059 0.000 0.992 325 V HN 0.951 nan 8.190 nan 0.000 0.480 326 A N 3.217 126.088 122.820 0.085 0.000 1.861 326 A HA 0.056 4.372 4.320 -0.007 0.000 0.212 326 A C 1.203 178.882 177.584 0.159 0.000 1.199 326 A CA 0.499 52.601 52.037 0.109 0.000 0.613 326 A CB -0.255 18.791 19.000 0.078 0.000 0.846 326 A HN 0.824 nan 8.150 nan 0.000 0.446 327 E N 1.307 121.569 120.200 0.104 0.000 2.360 327 E HA 0.262 4.608 4.350 -0.007 0.000 0.269 327 E C -2.434 174.186 176.600 0.033 0.000 1.022 327 E CA -2.285 54.161 56.400 0.076 0.000 0.887 327 E CB 0.395 30.118 29.700 0.038 0.000 0.990 327 E HN 0.204 nan 8.360 nan 0.000 0.426 328 P HA -0.112 nan 4.420 nan 0.000 0.261 328 P C -0.467 176.704 177.300 -0.216 0.000 1.173 328 P CA 0.210 63.092 63.100 -0.364 0.000 0.760 328 P CB 0.379 31.801 31.700 -0.464 0.000 0.783 329 L N 2.963 124.059 121.223 -0.211 0.000 2.480 329 L HA 0.310 4.646 4.340 -0.007 0.000 0.243 329 L C -0.028 176.760 176.870 -0.136 0.000 1.315 329 L CA 0.348 55.119 54.840 -0.115 0.000 1.231 329 L CB -1.031 40.993 42.059 -0.059 0.000 1.444 329 L HN 0.580 nan 8.230 nan 0.000 0.409 330 S N 3.220 118.833 115.700 -0.145 0.000 3.225 330 S HA -0.121 4.345 4.470 -0.007 0.000 0.812 330 S C -0.554 173.944 174.600 -0.169 0.000 0.610 330 S CA 0.150 58.270 58.200 -0.133 0.000 1.518 330 S CB -1.316 61.829 63.200 -0.092 0.000 1.023 330 S HN 0.984 nan 8.310 nan 0.000 0.891 331 I N 3.279 123.749 120.570 -0.168 0.000 2.437 331 I HA 0.851 5.017 4.170 -0.007 0.000 0.298 331 I C -0.143 175.860 176.117 -0.190 0.000 0.984 331 I CA -0.336 60.855 61.300 -0.182 0.000 1.214 331 I CB 2.043 39.934 38.000 -0.182 0.000 1.365 331 I HN 0.549 nan 8.210 nan 0.000 0.469 332 S N 7.437 122.999 115.700 -0.230 0.000 2.500 332 S HA 0.636 5.102 4.470 -0.007 0.000 0.301 332 S C -0.614 173.636 174.600 -0.583 0.000 1.092 332 S CA -0.597 57.351 58.200 -0.420 0.000 1.030 332 S CB 1.527 64.478 63.200 -0.416 0.000 1.031 332 S HN 0.438 nan 8.310 nan 0.000 0.483 333 I N 3.412 123.561 120.570 -0.703 0.000 2.362 333 I HA 0.420 4.586 4.170 -0.007 0.000 0.289 333 I C -1.226 174.450 176.117 -0.735 0.000 0.994 333 I CA -0.698 60.274 61.300 -0.547 0.000 1.158 333 I CB 0.529 38.341 38.000 -0.314 0.000 1.315 333 I HN 0.481 nan 8.210 nan 0.000 0.451 334 F N 4.183 124.045 119.950 -0.146 0.000 2.382 334 F HA 0.414 4.937 4.527 -0.007 0.000 0.361 334 F C 0.893 176.472 175.800 -0.368 0.000 1.109 334 F CA -0.521 57.317 58.000 -0.269 0.000 1.031 334 F CB 1.431 40.231 39.000 -0.333 0.000 1.234 334 F HN 0.291 nan 8.300 nan 0.000 0.445 335 T N 1.515 115.988 114.554 -0.135 0.000 2.881 335 T HA 0.233 4.579 4.350 -0.007 0.000 0.278 335 T C -0.449 174.177 174.700 -0.125 0.000 0.982 335 T CA -0.198 61.861 62.100 -0.067 0.000 0.989 335 T CB 0.698 69.552 68.868 -0.023 0.000 1.058 335 T HN 0.315 nan 8.240 nan 0.000 0.529 336 Y N 0.623 120.961 120.300 0.064 0.000 2.724 336 Y HA 0.445 4.990 4.550 -0.007 0.000 0.370 336 Y C 1.404 177.334 175.900 0.050 0.000 0.978 336 Y CA -0.586 57.554 58.100 0.067 0.000 1.443 336 Y CB -0.012 38.489 38.460 0.068 0.000 1.386 336 Y HN 1.014 nan 8.280 nan 0.000 0.557 337 G N 0.450 109.323 108.800 0.122 0.000 2.198 337 G HA2 -0.364 3.591 3.960 -0.007 0.000 0.260 337 G HA3 -0.364 3.591 3.960 -0.007 0.000 0.260 337 G C 0.905 175.855 174.900 0.084 0.000 1.025 337 G CA 0.960 46.111 45.100 0.084 0.000 0.769 337 G HN 0.603 nan 8.290 nan 0.000 0.507 338 T N -2.537 112.072 114.554 0.092 0.000 3.054 338 T HA 0.553 4.899 4.350 -0.007 0.000 0.255 338 T C 1.107 175.830 174.700 0.038 0.000 1.035 338 T CA 1.015 63.159 62.100 0.074 0.000 0.941 338 T CB 0.292 69.216 68.868 0.094 0.000 1.026 338 T HN 1.443 nan 8.240 nan 0.000 0.533 339 S N -0.054 115.658 115.700 0.019 0.000 2.593 339 S HA 0.557 5.023 4.470 -0.007 0.000 0.297 339 S C 0.542 175.140 174.600 -0.004 0.000 1.112 339 S CA -0.971 57.225 58.200 -0.007 0.000 1.043 339 S CB 2.339 65.516 63.200 -0.038 0.000 1.054 339 S HN 0.214 nan 8.310 nan 0.000 0.516 340 K N 0.605 121.001 120.400 -0.007 0.000 2.284 340 K HA 0.183 4.499 4.320 -0.007 0.000 0.198 340 K C 1.863 178.455 176.600 -0.013 0.000 1.048 340 K CA 0.172 56.459 56.287 0.000 0.000 0.987 340 K CB -0.018 32.490 32.500 0.014 0.000 0.800 340 K HN 0.549 nan 8.250 nan 0.000 0.486 341 K N 0.233 120.611 120.400 -0.036 0.000 2.097 341 K HA -0.052 4.264 4.320 -0.007 0.000 0.205 341 K C -0.150 176.421 176.600 -0.049 0.000 1.050 341 K CA 0.924 57.180 56.287 -0.052 0.000 0.938 341 K CB 0.169 32.608 32.500 -0.103 0.000 0.718 341 K HN 0.039 nan 8.250 nan 0.000 0.442 342 T N 1.245 115.768 114.554 -0.052 0.000 0.660 342 T HA -0.120 4.226 4.350 -0.007 0.000 0.762 342 T C -1.253 173.406 174.700 -0.068 0.000 0.990 342 T CA -0.245 61.827 62.100 -0.047 0.000 4.021 342 T CB -0.480 68.368 68.868 -0.033 0.000 2.273 342 T HN 0.321 nan 8.240 nan 0.000 0.396 343 E N 3.001 123.154 120.200 -0.078 0.000 2.694 343 E HA 0.305 4.651 4.350 -0.007 0.000 0.250 343 E C 0.962 177.507 176.600 -0.093 0.000 0.963 343 E CA 0.843 57.176 56.400 -0.111 0.000 0.949 343 E CB 0.177 29.797 29.700 -0.133 0.000 0.911 343 E HN 0.617 nan 8.360 nan 0.000 0.500 344 R N 2.053 122.492 120.500 -0.102 0.000 3.544 344 R HA -0.129 4.207 4.340 -0.007 0.000 0.333 344 R C -0.246 176.015 176.300 -0.065 0.000 1.125 344 R CA 1.191 57.242 56.100 -0.082 0.000 0.840 344 R CB -1.878 28.382 30.300 -0.067 0.000 1.503 344 R HN 0.803 nan 8.270 nan 0.000 0.478 345 E N -1.553 118.602 120.200 -0.075 0.000 3.001 345 E HA 0.216 4.562 4.350 -0.007 0.000 0.211 345 E C 1.083 177.625 176.600 -0.097 0.000 1.026 345 E CA 0.221 56.579 56.400 -0.070 0.000 1.614 345 E CB 0.075 29.738 29.700 -0.062 0.000 1.672 345 E HN 0.179 nan 8.360 nan 0.000 0.869 346 L N 1.583 122.736 121.223 -0.117 0.000 2.201 346 L HA -0.096 4.240 4.340 -0.007 0.000 0.212 346 L C 2.495 179.292 176.870 -0.123 0.000 1.105 346 L CA 0.517 55.271 54.840 -0.143 0.000 0.775 346 L CB -0.081 41.888 42.059 -0.150 0.000 0.913 346 L HN 0.171 nan 8.230 nan 0.000 0.440 347 L N -0.089 121.065 121.223 -0.115 0.000 2.141 347 L HA -0.170 4.166 4.340 -0.007 0.000 0.209 347 L C 2.320 179.147 176.870 -0.071 0.000 1.094 347 L CA 1.648 56.425 54.840 -0.105 0.000 0.763 347 L CB -0.352 41.639 42.059 -0.113 0.000 0.908 347 L HN 0.094 nan 8.230 nan 0.000 0.437 348 E N -0.814 119.347 120.200 -0.065 0.000 2.107 348 E HA -0.113 4.233 4.350 -0.007 0.000 0.191 348 E C 2.124 178.700 176.600 -0.039 0.000 0.982 348 E CA 1.269 57.642 56.400 -0.044 0.000 0.809 348 E CB -0.243 29.435 29.700 -0.038 0.000 0.756 348 E HN 0.346 nan 8.360 nan 0.000 0.459 349 V N -0.209 119.667 119.914 -0.062 0.000 2.392 349 V HA -0.238 3.878 4.120 -0.007 0.000 0.249 349 V C 2.310 178.396 176.094 -0.015 0.000 1.059 349 V CA 1.602 63.861 62.300 -0.069 0.000 1.051 349 V CB -0.497 31.227 31.823 -0.164 0.000 0.658 349 V HN 0.147 nan 8.190 nan 0.000 0.455 350 V N 0.502 120.427 119.914 0.019 0.000 2.453 350 V HA -0.178 3.938 4.120 -0.007 0.000 0.247 350 V C 1.969 178.143 176.094 0.135 0.000 1.048 350 V CA 2.137 64.528 62.300 0.151 0.000 1.049 350 V CB -0.949 30.899 31.823 0.040 0.000 0.672 350 V HN 0.594 nan 8.190 nan 0.000 0.457 351 N N -0.227 118.495 118.700 0.037 0.000 2.512 351 N HA -0.065 4.671 4.740 -0.007 0.000 0.183 351 N C 1.577 177.097 175.510 0.016 0.000 1.073 351 N CA 0.584 53.650 53.050 0.026 0.000 0.911 351 N CB 0.018 38.502 38.487 -0.005 0.000 0.964 351 N HN 0.463 nan 8.380 nan 0.000 0.447 352 K N -0.285 120.114 120.400 -0.003 0.000 2.352 352 K HA 0.167 4.483 4.320 -0.007 0.000 0.194 352 K C 0.300 176.855 176.600 -0.075 0.000 1.038 352 K CA 0.403 56.675 56.287 -0.026 0.000 1.023 352 K CB 0.463 32.950 32.500 -0.022 0.000 0.840 352 K HN 0.201 nan 8.250 nan 0.000 0.519 353 N N -0.229 118.392 118.700 -0.133 0.000 2.227 353 N HA 0.115 4.851 4.740 -0.007 0.000 0.196 353 N C -0.516 174.624 175.510 -0.616 0.000 1.142 353 N CA 0.250 53.067 53.050 -0.388 0.000 0.887 353 N CB 0.578 38.724 38.487 -0.570 0.000 1.022 353 N HN -0.059 nan 8.380 nan 0.000 0.500 354 F N 0.268 120.166 119.950 -0.086 0.000 2.565 354 F HA 0.330 4.853 4.527 -0.007 0.000 0.313 354 F C -0.338 175.466 175.800 0.008 0.000 1.091 354 F CA -1.305 56.654 58.000 -0.069 0.000 0.915 354 F CB 2.002 40.929 39.000 -0.123 0.000 1.208 354 F HN -0.292 nan 8.300 nan 0.000 0.453 355 D N 3.221 123.784 120.400 0.272 0.000 2.434 355 D HA 0.288 4.924 4.640 -0.007 0.000 0.275 355 D C 0.120 176.560 176.300 0.233 0.000 1.172 355 D CA -0.103 54.015 54.000 0.196 0.000 0.916 355 D CB 0.415 41.307 40.800 0.154 0.000 1.041 355 D HN 0.517 nan 8.370 nan 0.000 0.501 356 L N 1.977 123.326 121.223 0.210 0.000 2.762 356 L HA 0.148 4.484 4.340 -0.007 0.000 0.250 356 L C 1.187 178.223 176.870 0.277 0.000 1.160 356 L CA 0.201 55.181 54.840 0.234 0.000 0.951 356 L CB -0.492 41.661 42.059 0.155 0.000 1.148 356 L HN 0.026 nan 8.230 nan 0.000 0.424 357 R N 0.518 121.152 120.500 0.222 0.000 2.543 357 R HA 0.063 4.399 4.340 -0.007 0.000 0.277 357 R C -1.263 175.146 176.300 0.181 0.000 1.074 357 R CA -1.490 54.741 56.100 0.218 0.000 1.076 357 R CB 0.311 30.700 30.300 0.147 0.000 0.993 357 R HN -0.139 nan 8.270 nan 0.000 0.459 358 P HA -0.261 nan 4.420 nan 0.000 0.218 358 P C 1.182 178.526 177.300 0.073 0.000 1.165 358 P CA 1.873 64.990 63.100 0.029 0.000 0.922 358 P CB 0.079 31.747 31.700 -0.055 0.000 0.794 359 G N -0.980 107.867 108.800 0.079 0.000 2.422 359 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.218 359 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.218 359 G C 1.545 176.501 174.900 0.092 0.000 1.146 359 G CA 0.887 46.038 45.100 0.085 0.000 0.769 359 G HN 0.187 nan 8.290 nan 0.000 0.547 360 V N 0.981 120.962 119.914 0.111 0.000 2.515 360 V HA -0.089 4.027 4.120 -0.007 0.000 0.250 360 V C 2.712 178.896 176.094 0.151 0.000 1.058 360 V CA 1.130 63.507 62.300 0.128 0.000 1.064 360 V CB -0.363 31.548 31.823 0.148 0.000 0.675 360 V HN 0.373 nan 8.190 nan 0.000 0.461 361 I N 0.586 121.254 120.570 0.163 0.000 2.142 361 I HA -0.224 3.942 4.170 -0.007 0.000 0.240 361 I C 2.621 178.802 176.117 0.106 0.000 1.078 361 I CA 1.984 63.386 61.300 0.171 0.000 1.343 361 I CB -0.442 37.660 38.000 0.170 0.000 1.046 361 I HN 0.351 nan 8.210 nan 0.000 0.405 362 V N 0.547 120.516 119.914 0.091 0.000 2.490 362 V HA -0.261 3.855 4.120 -0.007 0.000 0.250 362 V C 2.580 178.673 176.094 -0.001 0.000 1.061 362 V CA 1.879 64.208 62.300 0.049 0.000 1.064 362 V CB -0.679 31.174 31.823 0.049 0.000 0.670 362 V HN 0.407 nan 8.190 nan 0.000 0.461 363 R N -0.236 120.279 120.500 0.025 0.000 2.066 363 R HA -0.139 4.197 4.340 -0.007 0.000 0.232 363 R C 2.033 178.347 176.300 0.024 0.000 1.131 363 R CA 2.148 58.257 56.100 0.016 0.000 0.955 363 R CB -0.498 29.825 30.300 0.039 0.000 0.851 363 R HN 0.598 nan 8.270 nan 0.000 0.432 364 D N 0.530 120.964 120.400 0.056 0.000 2.149 364 D HA -0.082 4.554 4.640 -0.007 0.000 0.201 364 D C 1.630 177.890 176.300 -0.066 0.000 0.972 364 D CA 0.928 54.960 54.000 0.053 0.000 0.835 364 D CB 0.041 40.948 40.800 0.180 0.000 0.966 364 D HN 0.269 nan 8.370 nan 0.000 0.476 365 L N 0.100 121.267 121.223 -0.094 0.000 2.592 365 L HA 0.080 4.416 4.340 -0.007 0.000 0.227 365 L C 0.000 176.855 176.870 -0.025 0.000 1.127 365 L CA -0.133 54.633 54.840 -0.123 0.000 0.884 365 L CB -0.036 41.987 42.059 -0.060 0.000 1.065 365 L HN -0.109 nan 8.230 nan 0.000 0.457 366 D N 0.881 121.261 120.400 -0.033 0.000 2.697 366 D HA -0.200 4.436 4.640 -0.007 0.000 0.238 366 D C 0.733 177.013 176.300 -0.033 0.000 1.152 366 D CA 0.527 54.499 54.000 -0.046 0.000 0.666 366 D CB -0.875 39.891 40.800 -0.056 0.000 1.037 366 D HN 0.242 nan 8.370 nan 0.000 0.423 367 L N -0.270 120.937 121.223 -0.027 0.000 2.627 367 L HA 0.013 4.349 4.340 -0.007 0.000 0.233 367 L C 2.064 178.864 176.870 -0.117 0.000 1.144 367 L CA 0.435 55.300 54.840 0.042 0.000 0.892 367 L CB -0.052 42.100 42.059 0.156 0.000 1.039 367 L HN 0.044 nan 8.230 nan 0.000 0.442 368 K N -0.030 120.206 120.400 -0.273 0.000 2.374 368 K HA 0.051 4.367 4.320 -0.007 0.000 0.196 368 K C 0.502 177.079 176.600 -0.039 0.000 1.023 368 K CA -0.085 56.020 56.287 -0.303 0.000 1.103 368 K CB 0.448 32.735 32.500 -0.355 0.000 0.848 368 K HN -0.003 nan 8.250 nan 0.000 0.528 369 K N 2.358 122.724 120.400 -0.057 0.000 2.249 369 K HA 0.077 4.392 4.320 -0.007 0.000 0.280 369 K C -2.390 174.155 176.600 -0.091 0.000 1.033 369 K CA -2.088 54.162 56.287 -0.062 0.000 0.946 369 K CB 0.747 33.193 32.500 -0.091 0.000 1.005 369 K HN -0.174 nan 8.250 nan 0.000 0.469 370 P HA 0.025 nan 4.420 nan 0.000 0.244 370 P C -0.111 177.135 177.300 -0.089 0.000 1.769 370 P CA 0.151 63.248 63.100 -0.006 0.000 1.102 370 P CB -0.204 31.521 31.700 0.041 0.000 1.937 371 I N -2.664 117.741 120.570 -0.275 0.000 4.082 371 I HA 0.074 4.240 4.170 -0.007 0.000 0.337 371 I C 0.885 176.914 176.117 -0.148 0.000 1.352 371 I CA -0.382 60.808 61.300 -0.183 0.000 1.097 371 I CB -0.894 37.016 38.000 -0.152 0.000 1.048 371 I HN -0.119 nan 8.210 nan 0.000 0.393 372 Y N 2.362 122.717 120.300 0.092 0.000 2.165 372 Y HA -0.222 4.324 4.550 -0.006 0.000 0.286 372 Y C 2.971 178.886 175.900 0.025 0.000 1.155 372 Y CA 2.185 60.323 58.100 0.063 0.000 1.164 372 Y CB -0.812 37.703 38.460 0.091 0.000 0.978 372 Y HN 0.330 nan 8.280 nan 0.000 0.513 373 Q N 1.298 121.188 119.800 0.151 0.000 2.170 373 Q HA -0.220 4.116 4.340 -0.007 0.000 0.203 373 Q C 1.956 177.988 176.000 0.054 0.000 0.976 373 Q CA 1.975 57.824 55.803 0.076 0.000 0.858 373 Q CB -0.105 28.642 28.738 0.014 0.000 0.907 373 Q HN 0.656 nan 8.270 nan 0.000 0.433 374 K N -1.356 119.091 120.400 0.079 0.000 2.365 374 K HA -0.026 4.290 4.320 -0.007 0.000 0.199 374 K C 1.703 178.413 176.600 0.184 0.000 1.045 374 K CA 1.415 57.788 56.287 0.144 0.000 0.962 374 K CB -0.111 32.493 32.500 0.173 0.000 0.759 374 K HN -0.053 nan 8.250 nan 0.000 0.469 375 T N 0.833 115.392 114.554 0.009 0.000 2.985 375 T HA 0.095 4.441 4.350 -0.007 0.000 0.266 375 T C 1.704 176.142 174.700 -0.438 0.000 1.076 375 T CA 0.883 62.750 62.100 -0.389 0.000 1.135 375 T CB -0.108 68.489 68.868 -0.451 0.000 0.890 375 T HN 0.451 nan 8.240 nan 0.000 0.480 376 A N -0.543 122.213 122.820 -0.106 0.000 2.239 376 A HA 0.275 4.591 4.320 -0.007 0.000 0.209 376 A C 1.081 178.663 177.584 -0.003 0.000 1.171 376 A CA 0.035 52.084 52.037 0.020 0.000 0.768 376 A CB -0.510 18.531 19.000 0.068 0.000 0.790 376 A HN 0.545 nan 8.150 nan 0.000 0.478 377 C N -3.277 115.978 119.300 -0.074 0.000 3.082 377 C HA 0.537 4.992 4.460 -0.007 0.000 0.324 377 C C -0.605 174.225 174.990 -0.267 0.000 1.210 377 C CA -0.404 58.465 59.018 -0.248 0.000 1.366 377 C CB -0.020 27.470 27.740 -0.416 0.000 1.756 377 C HN 0.910 nan 8.230 nan 0.000 0.485 378 Y N 2.122 122.390 120.300 -0.053 0.000 4.729 378 Y HA -0.048 4.498 4.550 -0.006 0.000 0.239 378 Y C 0.811 176.265 175.900 -0.743 0.000 1.043 378 Y CA 2.066 59.993 58.100 -0.289 0.000 2.045 378 Y CB -1.820 36.571 38.460 -0.115 0.000 1.599 378 Y HN 2.295 nan 8.280 nan 0.000 0.655 379 G N -1.126 107.468 108.800 -0.343 0.000 2.777 379 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.686 379 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.686 379 G C -0.091 174.819 174.900 0.018 0.000 1.177 379 G CA -0.122 44.892 45.100 -0.144 0.000 0.775 379 G HN 0.424 nan 8.290 nan 0.000 0.613 380 H N 0.170 119.126 119.070 -0.190 0.000 2.525 380 H HA 0.349 4.901 4.556 -0.007 0.000 0.275 380 H C 0.832 176.053 175.328 -0.177 0.000 0.984 380 H CA 1.039 56.859 56.048 -0.381 0.000 1.264 380 H CB 0.190 29.473 29.762 -0.798 0.000 1.432 380 H HN 0.387 nan 8.280 nan 0.000 0.549 381 F N -0.835 119.340 119.950 0.374 0.000 2.480 381 F HA 0.551 5.074 4.527 -0.007 0.000 0.329 381 F C 1.323 177.321 175.800 0.331 0.000 1.091 381 F CA -0.423 57.798 58.000 0.369 0.000 0.972 381 F CB 1.945 41.090 39.000 0.241 0.000 1.150 381 F HN 0.191 nan 8.300 nan 0.000 0.467 382 G N 2.063 111.160 108.800 0.496 0.000 2.659 382 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.202 382 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.202 382 G C 0.285 175.306 174.900 0.201 0.000 1.186 382 G CA -0.847 44.447 45.100 0.323 0.000 0.783 382 G HN 0.530 nan 8.290 nan 0.000 0.521 383 R N 1.900 122.504 120.500 0.174 0.000 2.370 383 R HA 0.399 4.735 4.340 -0.007 0.000 0.309 383 R C 1.835 178.043 176.300 -0.153 0.000 1.059 383 R CA 0.499 56.575 56.100 -0.039 0.000 0.981 383 R CB 0.879 31.069 30.300 -0.182 0.000 0.972 383 R HN 0.532 nan 8.270 nan 0.000 0.437 384 S N 1.955 117.555 115.700 -0.166 0.000 2.474 384 S HA -0.177 4.289 4.470 -0.007 0.000 0.235 384 S C 1.418 175.836 174.600 -0.303 0.000 0.997 384 S CA 1.040 59.136 58.200 -0.173 0.000 0.949 384 S CB -0.151 62.986 63.200 -0.104 0.000 0.766 384 S HN 0.809 nan 8.310 nan 0.000 0.517 385 E N 0.147 120.051 120.200 -0.493 0.000 2.516 385 E HA -0.012 4.334 4.350 -0.007 0.000 0.199 385 E C -0.713 175.492 176.600 -0.660 0.000 1.069 385 E CA 0.053 56.113 56.400 -0.566 0.000 0.876 385 E CB -0.238 29.084 29.700 -0.630 0.000 0.843 385 E HN 0.527 nan 8.360 nan 0.000 0.530 386 F N 0.559 120.178 119.950 -0.552 0.000 2.443 386 F HA 0.341 4.864 4.527 -0.006 0.000 0.335 386 F C -1.572 173.632 175.800 -0.993 0.000 1.104 386 F CA -3.290 54.093 58.000 -1.028 0.000 1.013 386 F CB 1.377 39.370 39.000 -1.679 0.000 1.136 386 F HN -0.231 nan 8.300 nan 0.000 0.470 387 P HA -0.216 nan 4.420 nan 0.000 0.216 387 P C 1.251 178.303 177.300 -0.413 0.000 1.157 387 P CA 2.168 65.020 63.100 -0.414 0.000 0.880 387 P CB -0.150 31.401 31.700 -0.249 0.000 0.791 388 W N -0.296 120.854 121.300 -0.249 0.000 2.721 388 W HA 0.039 4.695 4.660 -0.006 0.000 0.245 388 W C 1.065 177.623 176.519 0.065 0.000 1.276 388 W CA 0.443 57.628 57.345 -0.266 0.000 1.342 388 W CB -1.189 28.212 29.460 -0.098 0.000 1.135 388 W HN -0.064 nan 8.180 nan 0.000 0.654 389 E N 0.822 120.945 120.200 -0.129 0.000 2.474 389 E HA 0.077 4.423 4.350 -0.007 0.000 0.195 389 E C -0.032 176.631 176.600 0.104 0.000 1.039 389 E CA 0.106 56.544 56.400 0.063 0.000 0.881 389 E CB 0.444 30.131 29.700 -0.022 0.000 0.970 389 E HN 0.139 nan 8.360 nan 0.000 0.486 390 V N 4.332 124.311 119.914 0.108 0.000 2.348 390 V HA 0.181 4.297 4.120 -0.007 0.000 0.270 390 V C -2.261 174.069 176.094 0.393 0.000 1.037 390 V CA -1.919 60.479 62.300 0.163 0.000 0.872 390 V CB 0.747 32.624 31.823 0.090 0.000 1.002 390 V HN -0.053 nan 8.190 nan 0.000 0.464 391 P HA 0.136 nan 4.420 nan 0.000 0.268 391 P C -0.282 177.163 177.300 0.241 0.000 1.204 391 P CA -0.190 63.075 63.100 0.274 0.000 0.768 391 P CB 0.648 32.443 31.700 0.159 0.000 0.842 392 K N 2.533 123.015 120.400 0.137 0.000 2.202 392 K HA 0.058 4.374 4.320 -0.007 0.000 0.264 392 K C 1.149 177.731 176.600 -0.031 0.000 1.010 392 K CA -0.300 55.991 56.287 0.007 0.000 0.940 392 K CB 0.547 32.813 32.500 -0.390 0.000 0.983 392 K HN 0.170 nan 8.250 nan 0.000 0.475 393 K N 2.113 122.487 120.400 -0.042 0.000 1.987 393 K HA -0.072 4.243 4.320 -0.007 0.000 0.216 393 K C -0.123 176.465 176.600 -0.020 0.000 1.051 393 K CA 1.186 57.457 56.287 -0.027 0.000 0.942 393 K CB -0.329 32.149 32.500 -0.036 0.000 0.722 393 K HN 0.497 nan 8.250 nan 0.000 0.444 394 L N 0.460 121.626 121.223 -0.094 0.000 2.719 394 L HA -0.149 4.187 4.340 -0.007 0.000 0.708 394 L C 0.150 177.106 176.870 0.142 0.000 1.102 394 L CA -0.417 54.415 54.840 -0.014 0.000 1.378 394 L CB -1.291 40.839 42.059 0.119 0.000 2.051 394 L HN 0.038 nan 8.230 nan 0.000 0.945 395 V N 2.781 122.723 119.914 0.047 0.000 3.383 395 V HA -0.086 4.030 4.120 -0.007 0.000 0.272 395 V C 1.168 177.393 176.094 0.218 0.000 1.181 395 V CA 1.085 63.419 62.300 0.057 0.000 1.171 395 V CB -0.960 30.857 31.823 -0.011 0.000 0.800 395 V HN 0.581 nan 8.190 nan 0.000 0.515 396 F N 0.000 119.910 119.950 -0.067 0.000 2.286 396 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 396 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 396 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574