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 2vws_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNALLSNPFK ERLRKGEVQI GLWLSSTTAY MAEIAATSGY DWLLIDGEHA DATA SEQUENCE PNTIQDLYHQ LQAVAPYASQ PVIRPVEGSK PLIKQVLDIG AQTLLIPMVD DATA SEQUENCE TAEQARQVVS ATRYPPYGER GVGASVARAA RWGRIENYMA QVNDSLCLLV DATA SEQUENCE QVESKTALDN LDEILDVEGI DGVFIGPADL SASLGYPDNA GHPEVQRIIE DATA SEQUENCE TSIRRIRAAG KAAGFLAVAP DMAQQCLAWG ANFVAVGVDT MLYSDALDQR DATA SEQUENCE LAMFKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 N N 0.799 119.517 118.700 0.030 0.000 2.454 2 N HA 0.370 5.110 4.740 0.000 0.000 0.260 2 N C 0.428 175.959 175.510 0.035 0.000 1.218 2 N CA 0.932 53.999 53.050 0.029 0.000 0.904 2 N CB 1.642 40.145 38.487 0.025 0.000 1.065 2 N HN 0.787 nan 8.380 nan 0.000 0.462 3 A N 4.826 127.666 122.820 0.034 0.000 2.218 3 A HA 0.170 4.490 4.320 0.000 0.000 0.209 3 A C 0.886 178.496 177.584 0.043 0.000 1.168 3 A CA 0.158 52.219 52.037 0.040 0.000 0.804 3 A CB 0.075 19.096 19.000 0.036 0.000 0.834 3 A HN 0.621 nan 8.150 nan 0.000 0.482 4 L N 1.007 122.251 121.223 0.035 0.000 2.312 4 L HA 0.354 4.694 4.340 0.000 0.000 0.281 4 L C -0.468 176.425 176.870 0.038 0.000 1.070 4 L CA -0.406 54.454 54.840 0.033 0.000 0.805 4 L CB 1.430 43.502 42.059 0.021 0.000 1.174 4 L HN 0.210 nan 8.230 nan 0.000 0.434 5 L N 2.922 124.170 121.223 0.042 0.000 2.349 5 L HA 0.272 4.612 4.340 0.000 0.000 0.275 5 L C 0.374 177.260 176.870 0.026 0.000 1.115 5 L CA 0.031 54.899 54.840 0.046 0.000 0.820 5 L CB 1.398 43.489 42.059 0.054 0.000 1.135 5 L HN 0.700 nan 8.230 nan 0.000 0.445 6 S N 1.592 117.308 115.700 0.027 0.000 2.548 6 S HA 0.486 4.956 4.470 0.000 0.000 0.286 6 S C -0.838 173.778 174.600 0.027 0.000 1.098 6 S CA -0.945 57.268 58.200 0.021 0.000 0.930 6 S CB 2.168 65.381 63.200 0.022 0.000 1.070 6 S HN 0.563 nan 8.310 nan 0.000 0.480 7 N N 2.096 120.813 118.700 0.027 0.000 2.682 7 N HA 0.446 5.186 4.740 0.000 0.000 0.252 7 N C -2.387 173.160 175.510 0.061 0.000 1.081 7 N CA -2.200 50.878 53.050 0.046 0.000 0.844 7 N CB 1.562 40.072 38.487 0.038 0.000 1.167 7 N HN 0.275 nan 8.380 nan 0.000 0.523 8 P HA -0.080 nan 4.420 nan 0.000 0.216 8 P C 1.235 178.583 177.300 0.080 0.000 1.150 8 P CA 0.793 63.935 63.100 0.069 0.000 0.837 8 P CB 0.080 31.830 31.700 0.083 0.000 0.786 9 F N 1.201 121.138 119.950 -0.021 0.000 2.095 9 F HA -0.187 4.340 4.527 0.000 0.000 0.298 9 F C 2.223 177.965 175.800 -0.097 0.000 1.104 9 F CA 1.695 59.661 58.000 -0.057 0.000 1.232 9 F CB -0.327 38.619 39.000 -0.090 0.000 0.987 9 F HN -0.255 nan 8.300 nan 0.000 0.475 10 K N 0.219 120.667 120.400 0.081 0.000 2.097 10 K HA -0.199 4.121 4.320 0.000 0.000 0.205 10 K C 1.936 178.473 176.600 -0.106 0.000 1.050 10 K CA 1.831 58.095 56.287 -0.038 0.000 0.938 10 K CB -0.160 32.351 32.500 0.019 0.000 0.718 10 K HN 0.380 nan 8.250 nan 0.000 0.442 11 E N 0.025 120.187 120.200 -0.064 0.000 2.077 11 E HA -0.178 4.172 4.350 0.000 0.000 0.193 11 E C 2.131 178.673 176.600 -0.097 0.000 0.989 11 E CA 1.272 57.635 56.400 -0.062 0.000 0.800 11 E CB 0.038 29.721 29.700 -0.028 0.000 0.746 11 E HN 0.242 nan 8.360 nan 0.000 0.452 12 R N 0.389 120.806 120.500 -0.139 0.000 2.092 12 R HA -0.070 4.270 4.340 0.000 0.000 0.231 12 R C 2.581 178.754 176.300 -0.211 0.000 1.119 12 R CA 0.761 56.767 56.100 -0.155 0.000 0.970 12 R CB -0.388 29.816 30.300 -0.161 0.000 0.864 12 R HN 0.199 nan 8.270 nan 0.000 0.440 13 L N 1.060 122.077 121.223 -0.342 0.000 2.017 13 L HA -0.203 4.137 4.340 0.000 0.000 0.208 13 L C 2.304 179.077 176.870 -0.160 0.000 1.073 13 L CA 1.609 56.254 54.840 -0.325 0.000 0.745 13 L CB -0.100 41.684 42.059 -0.459 0.000 0.894 13 L HN 0.050 nan 8.230 nan 0.000 0.432 14 R N -0.207 120.216 120.500 -0.128 0.000 2.152 14 R HA -0.133 4.207 4.340 0.000 0.000 0.232 14 R C 1.746 178.011 176.300 -0.057 0.000 1.117 14 R CA 1.300 57.355 56.100 -0.076 0.000 0.981 14 R CB -0.106 30.157 30.300 -0.062 0.000 0.870 14 R HN 0.370 nan 8.270 nan 0.000 0.451 15 K N -0.556 119.806 120.400 -0.064 0.000 2.458 15 K HA 0.110 4.430 4.320 0.000 0.000 0.194 15 K C 0.802 177.381 176.600 -0.035 0.000 1.024 15 K CA 0.467 56.728 56.287 -0.042 0.000 1.108 15 K CB 0.788 33.265 32.500 -0.038 0.000 0.846 15 K HN 0.325 nan 8.250 nan 0.000 0.518 16 G N 1.837 110.612 108.800 -0.042 0.000 2.189 16 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 16 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 16 G C -0.007 174.883 174.900 -0.016 0.000 0.975 16 G CA 0.348 45.435 45.100 -0.022 0.000 0.644 16 G HN 0.395 nan 8.290 nan 0.000 0.537 17 E N 0.068 120.247 120.200 -0.035 0.000 2.415 17 E HA 0.407 4.758 4.350 0.000 0.000 0.262 17 E C 0.765 177.368 176.600 0.004 0.000 1.038 17 E CA -0.140 56.250 56.400 -0.017 0.000 0.921 17 E CB 0.788 30.469 29.700 -0.032 0.000 0.950 17 E HN 0.305 nan 8.360 nan 0.000 0.438 18 V N 5.215 125.155 119.914 0.043 0.000 2.488 18 V HA 0.102 4.222 4.120 0.000 0.000 0.277 18 V C 0.036 176.212 176.094 0.137 0.000 1.046 18 V CA 0.091 62.448 62.300 0.095 0.000 0.986 18 V CB 0.917 32.796 31.823 0.093 0.000 0.989 18 V HN 0.625 nan 8.190 nan 0.000 0.475 19 Q N 4.720 124.656 119.800 0.227 0.000 2.333 19 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 19 Q C -1.148 175.253 176.000 0.670 0.000 1.007 19 Q CA -0.708 55.322 55.803 0.378 0.000 0.810 19 Q CB 2.415 31.302 28.738 0.249 0.000 1.264 19 Q HN 0.511 nan 8.270 nan 0.000 0.452 20 I N 2.102 122.987 120.570 0.525 0.000 2.331 20 I HA 0.494 4.664 4.170 0.000 0.000 0.292 20 I C 0.659 176.954 176.117 0.297 0.000 0.998 20 I CA 0.010 61.562 61.300 0.421 0.000 1.267 20 I CB 0.936 39.072 38.000 0.225 0.000 1.386 20 I HN 0.645 nan 8.210 nan 0.000 0.476 21 G N 5.666 114.412 108.800 -0.090 0.000 2.630 21 G HA2 0.721 4.681 3.960 0.000 0.000 0.296 21 G HA3 0.721 4.681 3.960 0.000 0.000 0.296 21 G C -1.824 172.752 174.900 -0.539 0.000 1.285 21 G CA -0.466 44.058 45.100 -0.960 0.000 0.958 21 G HN 0.416 nan 8.290 nan 0.000 0.479 22 L N -0.386 120.403 121.223 -0.724 0.000 2.422 22 L HA 0.600 4.940 4.340 0.000 0.000 0.264 22 L C -0.984 175.716 176.870 -0.283 0.000 0.984 22 L CA -0.974 53.522 54.840 -0.574 0.000 0.819 22 L CB 2.003 43.419 42.059 -1.072 0.000 1.330 22 L HN 0.655 nan 8.230 nan 0.000 0.410 23 W N 6.160 127.253 121.300 -0.345 0.000 2.272 23 W HA 0.394 5.054 4.660 0.000 0.000 0.318 23 W C -0.990 175.420 176.519 -0.182 0.000 1.255 23 W CA -0.627 56.589 57.345 -0.215 0.000 1.200 23 W CB 1.342 30.726 29.460 -0.126 0.000 1.170 23 W HN 0.358 nan 8.180 nan 0.000 0.549 24 L N 4.389 125.559 121.223 -0.088 0.000 2.294 24 L HA 0.172 4.512 4.340 0.000 0.000 0.283 24 L C 0.643 177.498 176.870 -0.026 0.000 1.015 24 L CA -0.118 54.681 54.840 -0.070 0.000 0.831 24 L CB 1.370 43.359 42.059 -0.117 0.000 1.217 24 L HN 0.356 nan 8.230 nan 0.000 0.420 25 S N -0.869 114.851 115.700 0.034 0.000 2.629 25 S HA -0.018 4.452 4.470 0.000 0.000 0.236 25 S C 1.450 176.062 174.600 0.019 0.000 1.010 25 S CA 0.150 58.391 58.200 0.068 0.000 0.981 25 S CB 0.517 63.801 63.200 0.140 0.000 0.919 25 S HN 0.772 nan 8.310 nan 0.000 0.514 26 S N 1.428 117.118 115.700 -0.017 0.000 2.524 26 S HA 0.013 4.483 4.470 0.000 0.000 0.216 26 S C 1.405 175.995 174.600 -0.016 0.000 0.987 26 S CA 1.061 59.240 58.200 -0.035 0.000 0.909 26 S CB -0.524 62.631 63.200 -0.075 0.000 0.781 26 S HN 0.745 nan 8.310 nan 0.000 0.521 27 T N -1.313 113.236 114.554 -0.007 0.000 6.974 27 T HA -0.247 4.103 4.350 0.000 0.000 0.287 27 T C 0.226 174.940 174.700 0.024 0.000 2.146 27 T CA 1.645 63.747 62.100 0.004 0.000 3.451 27 T CB -3.097 65.776 68.868 0.010 0.000 1.630 27 T HN 1.308 nan 8.240 nan 0.000 1.173 28 T N -1.102 113.465 114.554 0.022 0.000 2.837 28 T HA 0.845 5.195 4.350 0.000 0.000 0.285 28 T C 1.554 176.298 174.700 0.073 0.000 0.984 28 T CA -0.042 62.092 62.100 0.058 0.000 1.049 28 T CB 1.765 70.664 68.868 0.052 0.000 0.947 28 T HN 0.950 nan 8.240 nan 0.000 0.472 29 A N 2.305 125.189 122.820 0.107 0.000 2.015 29 A HA 0.029 4.349 4.320 0.000 0.000 0.219 29 A C 1.835 179.464 177.584 0.076 0.000 1.163 29 A CA 0.835 52.927 52.037 0.091 0.000 0.646 29 A CB -1.190 17.878 19.000 0.112 0.000 0.806 29 A HN 0.956 nan 8.150 nan 0.000 0.448 30 Y N -0.101 120.201 120.300 0.004 0.000 2.114 30 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 30 Y C 2.396 178.285 175.900 -0.018 0.000 1.143 30 Y CA 2.191 60.289 58.100 -0.003 0.000 1.135 30 Y CB -0.111 38.345 38.460 -0.006 0.000 0.980 30 Y HN 0.217 nan 8.280 nan 0.000 0.499 31 M N -0.645 119.062 119.600 0.178 0.000 2.254 31 M HA -0.057 4.423 4.480 0.000 0.000 0.265 31 M C 2.425 178.721 176.300 -0.006 0.000 1.066 31 M CA 1.325 56.671 55.300 0.077 0.000 1.123 31 M CB -1.816 30.794 32.600 0.017 0.000 1.388 31 M HN 0.387 nan 8.290 nan 0.000 0.425 32 A N 0.222 123.033 122.820 -0.015 0.000 1.908 32 A HA -0.219 4.101 4.320 0.000 0.000 0.218 32 A C 2.201 179.728 177.584 -0.095 0.000 1.181 32 A CA 2.088 54.096 52.037 -0.049 0.000 0.627 32 A CB -0.774 18.210 19.000 -0.026 0.000 0.818 32 A HN 0.583 nan 8.150 nan 0.000 0.445 33 E N -0.194 119.942 120.200 -0.108 0.000 2.051 33 E HA -0.162 4.188 4.350 0.000 0.000 0.192 33 E C 1.896 178.321 176.600 -0.292 0.000 0.991 33 E CA 1.253 57.534 56.400 -0.198 0.000 0.799 33 E CB -0.246 29.366 29.700 -0.146 0.000 0.748 33 E HN 0.662 nan 8.360 nan 0.000 0.449 34 I N 1.103 121.568 120.570 -0.176 0.000 2.163 34 I HA -0.304 3.866 4.170 0.000 0.000 0.243 34 I C 2.615 178.659 176.117 -0.120 0.000 1.085 34 I CA 1.157 62.384 61.300 -0.122 0.000 1.347 34 I CB -0.434 37.560 38.000 -0.010 0.000 1.044 34 I HN 0.203 nan 8.210 nan 0.000 0.408 35 A N 0.755 123.517 122.820 -0.097 0.000 1.933 35 A HA -0.160 4.160 4.320 0.000 0.000 0.218 35 A C 2.530 180.063 177.584 -0.086 0.000 1.175 35 A CA 1.823 53.819 52.037 -0.068 0.000 0.628 35 A CB -0.797 18.150 19.000 -0.088 0.000 0.814 35 A HN 0.452 nan 8.150 nan 0.000 0.444 36 A N -0.217 122.477 122.820 -0.210 0.000 2.019 36 A HA -0.078 4.242 4.320 0.000 0.000 0.219 36 A C 2.307 179.694 177.584 -0.329 0.000 1.164 36 A CA 2.245 54.124 52.037 -0.264 0.000 0.644 36 A CB -1.303 17.440 19.000 -0.428 0.000 0.805 36 A HN 0.824 nan 8.150 nan 0.000 0.449 37 T N -3.628 110.688 114.554 -0.398 0.000 3.072 37 T HA -0.019 4.331 4.350 0.000 0.000 0.266 37 T C 1.745 176.424 174.700 -0.035 0.000 1.127 37 T CA 1.507 63.481 62.100 -0.209 0.000 1.107 37 T CB -0.315 68.459 68.868 -0.156 0.000 0.910 37 T HN 0.220 nan 8.240 nan 0.000 0.513 38 S N 0.599 116.306 115.700 0.012 0.000 2.453 38 S HA 0.324 4.794 4.470 0.000 0.000 0.231 38 S C 1.737 176.352 174.600 0.025 0.000 1.005 38 S CA 0.705 58.941 58.200 0.061 0.000 0.949 38 S CB -0.634 62.679 63.200 0.189 0.000 0.774 38 S HN 1.050 nan 8.310 nan 0.000 0.510 39 G N 0.446 109.287 108.800 0.069 0.000 2.149 39 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 39 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 39 G C -0.089 174.820 174.900 0.016 0.000 1.018 39 G CA -0.230 44.900 45.100 0.051 0.000 0.728 39 G HN 0.464 nan 8.290 nan 0.000 0.508 40 Y N 0.752 121.075 120.300 0.039 0.000 2.652 40 Y HA 0.127 4.677 4.550 0.000 0.000 0.344 40 Y C 1.868 177.841 175.900 0.122 0.000 1.254 40 Y CA 0.720 58.850 58.100 0.050 0.000 1.480 40 Y CB 0.512 38.963 38.460 -0.016 0.000 1.345 40 Y HN 0.170 nan 8.280 nan 0.000 0.617 41 D N 1.327 121.929 120.400 0.337 0.000 2.183 41 D HA -0.121 4.519 4.640 0.000 0.000 0.203 41 D C 0.060 176.697 176.300 0.562 0.000 0.969 41 D CA 1.272 55.514 54.000 0.404 0.000 0.842 41 D CB 0.090 41.159 40.800 0.448 0.000 0.957 41 D HN 0.554 nan 8.370 nan 0.000 0.484 42 W N 0.076 121.557 121.300 0.301 0.000 3.167 42 W HA 0.603 5.263 4.660 0.000 0.000 0.324 42 W C -1.983 174.602 176.519 0.109 0.000 1.230 42 W CA -1.047 56.420 57.345 0.204 0.000 1.184 42 W CB 0.523 30.128 29.460 0.243 0.000 1.414 42 W HN -0.373 nan 8.180 nan 0.000 0.551 43 L N 4.149 125.446 121.223 0.124 0.000 2.376 43 L HA 0.348 4.688 4.340 0.000 0.000 0.275 43 L C -0.368 176.427 176.870 -0.125 0.000 0.987 43 L CA -1.010 53.760 54.840 -0.117 0.000 0.828 43 L CB 2.037 44.047 42.059 -0.081 0.000 1.249 43 L HN 0.318 nan 8.230 nan 0.000 0.409 44 L N 5.656 126.689 121.223 -0.318 0.000 2.261 44 L HA 0.443 4.783 4.340 0.000 0.000 0.289 44 L C -0.252 176.312 176.870 -0.511 0.000 1.059 44 L CA -0.059 54.496 54.840 -0.475 0.000 0.816 44 L CB 0.915 42.344 42.059 -1.050 0.000 1.191 44 L HN 0.554 nan 8.230 nan 0.000 0.431 45 I N 4.969 125.336 120.570 -0.338 0.000 2.308 45 I HA 0.043 4.213 4.170 0.000 0.000 0.293 45 I C 0.176 176.125 176.117 -0.280 0.000 1.078 45 I CA -0.144 61.006 61.300 -0.251 0.000 1.292 45 I CB 0.672 38.577 38.000 -0.157 0.000 1.423 45 I HN 0.510 nan 8.210 nan 0.000 0.493 46 D N 5.899 126.137 120.400 -0.270 0.000 2.453 46 D HA 0.148 4.788 4.640 0.000 0.000 0.223 46 D C 1.163 177.413 176.300 -0.083 0.000 1.183 46 D CA -0.191 53.687 54.000 -0.203 0.000 0.933 46 D CB 1.137 41.890 40.800 -0.078 0.000 1.038 46 D HN 0.656 nan 8.370 nan 0.000 0.513 47 G N 2.900 111.641 108.800 -0.098 0.000 2.920 47 G HA2 -0.119 3.841 3.960 0.000 0.000 0.208 47 G HA3 -0.119 3.841 3.960 0.000 0.000 0.208 47 G C 1.041 175.896 174.900 -0.076 0.000 1.159 47 G CA -0.076 44.980 45.100 -0.073 0.000 0.784 47 G HN 0.520 nan 8.290 nan 0.000 0.535 48 E N -0.579 119.573 120.200 -0.080 0.000 2.132 48 E HA 0.012 4.362 4.350 0.000 0.000 0.193 48 E C 1.138 177.551 176.600 -0.311 0.000 0.951 48 E CA 0.088 56.374 56.400 -0.189 0.000 0.843 48 E CB 0.209 29.801 29.700 -0.180 0.000 0.807 48 E HN 0.423 nan 8.360 nan 0.000 0.467 49 H N -0.929 118.182 119.070 0.068 0.000 2.672 49 H HA 0.422 4.978 4.556 0.000 0.000 0.277 49 H C -0.393 174.972 175.328 0.061 0.000 1.074 49 H CA 0.335 56.426 56.048 0.072 0.000 1.173 49 H CB 1.210 31.033 29.762 0.101 0.000 1.558 49 H HN 0.049 nan 8.280 nan 0.000 0.539 50 A N 1.974 124.862 122.820 0.113 0.000 2.380 50 A HA 0.476 4.796 4.320 0.000 0.000 0.315 50 A C -2.287 175.312 177.584 0.024 0.000 1.101 50 A CA -1.662 50.416 52.037 0.068 0.000 0.771 50 A CB 1.405 20.440 19.000 0.059 0.000 1.287 50 A HN -0.102 nan 8.150 nan 0.000 0.436 51 P HA 0.105 nan 4.420 nan 0.000 0.220 51 P C -0.876 176.423 177.300 -0.003 0.000 1.806 51 P CA -0.177 62.926 63.100 0.005 0.000 0.976 51 P CB -0.375 31.331 31.700 0.010 0.000 1.952 52 N N 1.326 120.019 118.700 -0.012 0.000 2.488 52 N HA 0.124 4.864 4.740 0.000 0.000 0.274 52 N C 0.913 176.408 175.510 -0.025 0.000 1.111 52 N CA 0.282 53.321 53.050 -0.019 0.000 0.974 52 N CB 1.380 39.849 38.487 -0.031 0.000 1.089 52 N HN 0.278 nan 8.380 nan 0.000 0.465 53 T N -1.062 113.477 114.554 -0.025 0.000 2.824 53 T HA 0.205 4.555 4.350 0.000 0.000 0.277 53 T C 1.583 176.254 174.700 -0.048 0.000 0.975 53 T CA -0.629 61.451 62.100 -0.034 0.000 0.966 53 T CB 0.777 69.627 68.868 -0.030 0.000 1.054 53 T HN 0.261 nan 8.240 nan 0.000 0.533 54 I N 0.748 121.287 120.570 -0.051 0.000 2.361 54 I HA -0.109 4.061 4.170 0.000 0.000 0.251 54 I C 2.471 178.538 176.117 -0.083 0.000 1.133 54 I CA 1.439 62.708 61.300 -0.051 0.000 1.413 54 I CB -0.673 37.300 38.000 -0.045 0.000 1.073 54 I HN 0.586 nan 8.210 nan 0.000 0.424 55 Q N 0.188 119.906 119.800 -0.137 0.000 2.119 55 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 55 Q C 1.837 177.560 176.000 -0.462 0.000 0.972 55 Q CA 1.573 57.192 55.803 -0.307 0.000 0.847 55 Q CB -0.417 28.189 28.738 -0.220 0.000 0.903 55 Q HN 0.564 nan 8.270 nan 0.000 0.433 56 D N 0.634 120.925 120.400 -0.183 0.000 2.117 56 D HA -0.103 4.537 4.640 0.000 0.000 0.197 56 D C 2.161 178.425 176.300 -0.059 0.000 0.987 56 D CA 0.691 54.649 54.000 -0.070 0.000 0.829 56 D CB -0.110 40.686 40.800 -0.005 0.000 0.961 56 D HN 0.216 nan 8.370 nan 0.000 0.460 57 L N -0.257 120.932 121.223 -0.058 0.000 2.046 57 L HA -0.208 4.132 4.340 0.000 0.000 0.208 57 L C 2.524 179.387 176.870 -0.011 0.000 1.077 57 L CA 1.017 55.836 54.840 -0.034 0.000 0.747 57 L CB -0.570 41.469 42.059 -0.034 0.000 0.896 57 L HN 0.032 nan 8.230 nan 0.000 0.432 58 Y N 0.572 120.776 120.300 -0.160 0.000 2.128 58 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 58 Y C 2.672 178.571 175.900 -0.001 0.000 1.154 58 Y CA 1.997 60.035 58.100 -0.105 0.000 1.149 58 Y CB -0.339 38.021 38.460 -0.167 0.000 0.976 58 Y HN 0.229 nan 8.280 nan 0.000 0.505 59 H N -1.431 117.737 119.070 0.164 0.000 2.423 59 H HA -0.140 4.416 4.556 0.000 0.000 0.297 59 H C 2.111 177.450 175.328 0.018 0.000 1.075 59 H CA 1.112 57.214 56.048 0.090 0.000 1.342 59 H CB -0.000 29.826 29.762 0.107 0.000 1.395 59 H HN 0.450 nan 8.280 nan 0.000 0.530 60 Q N 0.498 120.362 119.800 0.106 0.000 2.119 60 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 60 Q C 2.240 178.238 176.000 -0.004 0.000 0.972 60 Q CA 0.819 56.645 55.803 0.037 0.000 0.847 60 Q CB 0.131 28.871 28.738 0.003 0.000 0.903 60 Q HN 0.490 nan 8.270 nan 0.000 0.433 61 L N 0.349 121.543 121.223 -0.049 0.000 2.046 61 L HA -0.233 4.107 4.340 0.000 0.000 0.208 61 L C 2.397 179.222 176.870 -0.076 0.000 1.077 61 L CA 1.280 56.068 54.840 -0.087 0.000 0.747 61 L CB -0.397 41.564 42.059 -0.163 0.000 0.896 61 L HN 0.304 nan 8.230 nan 0.000 0.432 62 Q N -0.313 119.433 119.800 -0.091 0.000 2.124 62 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 62 Q C 2.441 178.454 176.000 0.021 0.000 0.977 62 Q CA 1.530 57.307 55.803 -0.044 0.000 0.850 62 Q CB -0.226 28.508 28.738 -0.007 0.000 0.901 62 Q HN 0.559 nan 8.270 nan 0.000 0.429 63 A N 0.762 123.608 122.820 0.044 0.000 1.902 63 A HA -0.137 4.183 4.320 0.000 0.000 0.217 63 A C 2.238 179.908 177.584 0.143 0.000 1.181 63 A CA 1.709 53.788 52.037 0.070 0.000 0.623 63 A CB -0.696 18.329 19.000 0.042 0.000 0.818 63 A HN 0.339 nan 8.150 nan 0.000 0.443 64 V N -3.205 116.777 119.914 0.114 0.000 3.406 64 V HA 0.297 4.417 4.120 0.000 0.000 0.263 64 V C 2.267 178.493 176.094 0.220 0.000 1.172 64 V CA 1.041 63.458 62.300 0.193 0.000 1.140 64 V CB -1.042 30.833 31.823 0.087 0.000 0.784 64 V HN 0.495 nan 8.190 nan 0.000 0.467 65 A N 2.171 125.052 122.820 0.101 0.000 1.917 65 A HA -0.093 4.228 4.320 0.000 0.000 0.219 65 A C 0.964 178.551 177.584 0.005 0.000 1.182 65 A CA 2.276 54.338 52.037 0.041 0.000 0.633 65 A CB -1.999 17.003 19.000 0.003 0.000 0.819 65 A HN 0.715 nan 8.150 nan 0.000 0.448 66 P HA 0.056 nan 4.420 nan 0.000 0.245 66 P C -0.383 176.722 177.300 -0.325 0.000 1.212 66 P CA 0.421 63.371 63.100 -0.250 0.000 0.774 66 P CB -0.095 31.367 31.700 -0.398 0.000 0.999 67 Y N -0.419 119.892 120.300 0.019 0.000 2.458 67 Y HA 0.491 5.041 4.550 0.000 0.000 0.322 67 Y C 2.090 178.016 175.900 0.044 0.000 1.259 67 Y CA -0.593 57.525 58.100 0.030 0.000 1.302 67 Y CB 0.344 38.822 38.460 0.031 0.000 1.314 67 Y HN -0.234 nan 8.280 nan 0.000 0.509 68 A N 0.187 123.143 122.820 0.227 0.000 1.968 68 A HA -0.028 4.292 4.320 0.000 0.000 0.217 68 A C 1.004 178.693 177.584 0.176 0.000 1.169 68 A CA 0.595 52.728 52.037 0.160 0.000 0.638 68 A CB -0.736 18.344 19.000 0.133 0.000 0.812 68 A HN 0.585 nan 8.150 nan 0.000 0.446 69 S N 1.573 117.392 115.700 0.199 0.000 2.549 69 S HA 0.239 4.709 4.470 0.000 0.000 0.286 69 S C -0.097 174.617 174.600 0.190 0.000 1.314 69 S CA -0.172 58.150 58.200 0.204 0.000 1.062 69 S CB 0.420 63.726 63.200 0.177 0.000 0.865 69 S HN 0.450 nan 8.310 nan 0.000 0.498 70 Q N 3.450 123.388 119.800 0.230 0.000 2.257 70 Q HA 0.391 4.731 4.340 0.000 0.000 0.255 70 Q C -2.349 173.718 176.000 0.112 0.000 0.920 70 Q CA -2.484 53.425 55.803 0.176 0.000 0.927 70 Q CB 1.064 29.948 28.738 0.243 0.000 1.229 70 Q HN 0.387 nan 8.270 nan 0.000 0.433 71 P HA 0.250 nan 4.420 nan 0.000 0.284 71 P C -0.721 176.500 177.300 -0.132 0.000 1.253 71 P CA -0.367 62.712 63.100 -0.035 0.000 0.800 71 P CB 1.210 32.883 31.700 -0.045 0.000 0.961 72 V N 4.455 124.281 119.914 -0.147 0.000 2.588 72 V HA 0.376 4.496 4.120 0.000 0.000 0.304 72 V C 0.347 176.315 176.094 -0.210 0.000 1.042 72 V CA -0.703 61.449 62.300 -0.247 0.000 0.877 72 V CB 2.047 33.698 31.823 -0.287 0.000 0.996 72 V HN 0.433 nan 8.190 nan 0.000 0.425 73 I N 4.345 124.794 120.570 -0.201 0.000 2.377 73 I HA 0.517 4.687 4.170 0.000 0.000 0.293 73 I C 0.108 176.115 176.117 -0.183 0.000 0.987 73 I CA -0.512 60.681 61.300 -0.178 0.000 1.185 73 I CB 1.833 39.754 38.000 -0.131 0.000 1.341 73 I HN 0.634 nan 8.210 nan 0.000 0.455 74 R N 8.676 129.059 120.500 -0.194 0.000 2.246 74 R HA 0.443 4.783 4.340 0.000 0.000 0.332 74 R C -2.563 173.669 176.300 -0.114 0.000 0.974 74 R CA -1.382 54.623 56.100 -0.158 0.000 0.837 74 R CB 1.497 31.688 30.300 -0.182 0.000 1.145 74 R HN 0.306 nan 8.270 nan 0.000 0.467 75 P HA -0.005 nan 4.420 nan 0.000 0.277 75 P C 0.691 177.947 177.300 -0.073 0.000 1.271 75 P CA -0.384 62.672 63.100 -0.074 0.000 0.795 75 P CB 0.991 32.654 31.700 -0.061 0.000 1.101 76 V N -0.322 119.549 119.914 -0.071 0.000 2.392 76 V HA -0.175 3.945 4.120 0.000 0.000 0.249 76 V C 1.299 177.350 176.094 -0.072 0.000 1.059 76 V CA 2.178 64.428 62.300 -0.083 0.000 1.051 76 V CB -1.162 30.620 31.823 -0.068 0.000 0.658 76 V HN 0.790 nan 8.190 nan 0.000 0.455 77 E N -1.788 118.382 120.200 -0.050 0.000 2.437 77 E HA 0.479 4.829 4.350 0.000 0.000 0.280 77 E C 0.024 176.608 176.600 -0.028 0.000 1.044 77 E CA -0.314 56.066 56.400 -0.033 0.000 0.826 77 E CB 1.189 30.874 29.700 -0.024 0.000 1.358 77 E HN -0.023 nan 8.360 nan 0.000 0.459 78 G N 0.969 109.758 108.800 -0.017 0.000 3.581 78 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 78 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 78 G C 0.165 175.056 174.900 -0.015 0.000 1.121 78 G CA 0.106 45.196 45.100 -0.017 0.000 1.739 78 G HN 0.479 nan 8.290 nan 0.000 0.646 79 S N -0.697 114.993 115.700 -0.017 0.000 2.617 79 S HA 0.333 4.803 4.470 0.000 0.000 0.269 79 S C 1.332 175.923 174.600 -0.016 0.000 1.292 79 S CA -0.622 57.570 58.200 -0.013 0.000 1.010 79 S CB 2.118 65.310 63.200 -0.013 0.000 0.944 79 S HN 0.293 nan 8.310 nan 0.000 0.536 80 K N 1.348 121.741 120.400 -0.012 0.000 2.001 80 K HA -0.087 4.234 4.320 0.000 0.000 0.214 80 K C -0.715 175.876 176.600 -0.014 0.000 1.050 80 K CA 1.868 58.147 56.287 -0.013 0.000 0.934 80 K CB -1.276 31.220 32.500 -0.007 0.000 0.718 80 K HN 0.599 nan 8.250 nan 0.000 0.443 81 P HA -0.132 nan 4.420 nan 0.000 0.219 81 P C 1.410 178.700 177.300 -0.017 0.000 1.150 81 P CA 1.327 64.420 63.100 -0.011 0.000 0.814 81 P CB -0.011 31.683 31.700 -0.010 0.000 0.787 82 L N -1.047 120.163 121.223 -0.021 0.000 2.109 82 L HA -0.064 4.276 4.340 0.000 0.000 0.207 82 L C 2.762 179.613 176.870 -0.031 0.000 1.086 82 L CA 1.016 55.840 54.840 -0.027 0.000 0.760 82 L CB -0.697 41.344 42.059 -0.030 0.000 0.910 82 L HN -0.150 nan 8.230 nan 0.000 0.437 83 I N 0.152 120.703 120.570 -0.033 0.000 2.226 83 I HA -0.316 3.854 4.170 0.000 0.000 0.245 83 I C 2.713 178.807 176.117 -0.038 0.000 1.100 83 I CA 1.259 62.535 61.300 -0.040 0.000 1.374 83 I CB -0.282 37.693 38.000 -0.042 0.000 1.057 83 I HN 0.268 nan 8.210 nan 0.000 0.413 84 K N 1.069 121.451 120.400 -0.030 0.000 2.044 84 K HA -0.277 4.043 4.320 0.000 0.000 0.210 84 K C 2.115 178.706 176.600 -0.016 0.000 1.049 84 K CA 1.800 58.074 56.287 -0.021 0.000 0.927 84 K CB -0.117 32.379 32.500 -0.007 0.000 0.713 84 K HN 0.362 nan 8.250 nan 0.000 0.443 85 Q N 0.145 119.935 119.800 -0.017 0.000 2.050 85 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 85 Q C 2.225 178.219 176.000 -0.010 0.000 0.980 85 Q CA 2.063 57.858 55.803 -0.014 0.000 0.840 85 Q CB -0.121 28.606 28.738 -0.018 0.000 0.898 85 Q HN 0.445 nan 8.270 nan 0.000 0.424 86 V N -2.004 117.897 119.914 -0.022 0.000 2.591 86 V HA -0.138 3.982 4.120 0.000 0.000 0.249 86 V C 2.036 178.115 176.094 -0.026 0.000 1.053 86 V CA 1.106 63.392 62.300 -0.024 0.000 1.068 86 V CB -0.720 31.077 31.823 -0.045 0.000 0.689 86 V HN 0.229 nan 8.190 nan 0.000 0.462 87 L N 0.242 121.448 121.223 -0.030 0.000 2.056 87 L HA -0.099 4.241 4.340 0.000 0.000 0.207 87 L C 2.528 179.392 176.870 -0.010 0.000 1.078 87 L CA 1.872 56.699 54.840 -0.022 0.000 0.749 87 L CB -0.777 41.262 42.059 -0.035 0.000 0.901 87 L HN 0.292 nan 8.230 nan 0.000 0.433 88 D N 0.383 120.775 120.400 -0.013 0.000 2.219 88 D HA -0.125 4.515 4.640 0.000 0.000 0.205 88 D C 2.023 178.293 176.300 -0.049 0.000 0.970 88 D CA 1.155 55.133 54.000 -0.036 0.000 0.851 88 D CB -0.037 40.750 40.800 -0.022 0.000 0.943 88 D HN 0.515 nan 8.370 nan 0.000 0.488 89 I N -3.469 117.109 120.570 0.013 0.000 3.444 89 I HA 0.224 4.394 4.170 0.000 0.000 0.287 89 I C 1.187 177.284 176.117 -0.033 0.000 1.302 89 I CA 0.673 62.027 61.300 0.090 0.000 1.368 89 I CB -0.149 37.998 38.000 0.246 0.000 1.048 89 I HN 0.002 nan 8.210 nan 0.000 0.487 90 G N 1.393 110.155 108.800 -0.064 0.000 2.134 90 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 90 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 90 G C 0.334 175.199 174.900 -0.058 0.000 0.993 90 G CA -0.157 44.897 45.100 -0.077 0.000 0.669 90 G HN 0.898 nan 8.290 nan 0.000 0.519 91 A N 0.156 122.943 122.820 -0.054 0.000 2.444 91 A HA 0.602 4.922 4.320 0.000 0.000 0.287 91 A C 1.177 178.725 177.584 -0.061 0.000 1.195 91 A CA 0.774 52.770 52.037 -0.068 0.000 0.858 91 A CB 0.175 19.130 19.000 -0.076 0.000 1.117 91 A HN 0.540 nan 8.150 nan 0.000 0.521 92 Q N 1.200 120.963 119.800 -0.061 0.000 2.408 92 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 92 Q C -0.346 175.604 176.000 -0.084 0.000 0.919 92 Q CA 0.742 56.516 55.803 -0.049 0.000 0.932 92 Q CB 0.454 29.179 28.738 -0.021 0.000 1.058 92 Q HN 0.714 nan 8.270 nan 0.000 0.517 93 T N 1.153 115.621 114.554 -0.143 0.000 2.881 93 T HA 0.507 4.857 4.350 0.000 0.000 0.291 93 T C -0.775 173.783 174.700 -0.237 0.000 0.990 93 T CA -0.445 61.521 62.100 -0.223 0.000 0.976 93 T CB 1.161 69.781 68.868 -0.414 0.000 0.970 93 T HN 0.008 nan 8.240 nan 0.000 0.438 94 L N 3.270 124.374 121.223 -0.197 0.000 2.346 94 L HA 0.670 5.010 4.340 0.000 0.000 0.274 94 L C -0.896 175.870 176.870 -0.172 0.000 1.007 94 L CA -1.280 53.460 54.840 -0.168 0.000 0.818 94 L CB 1.853 43.843 42.059 -0.114 0.000 1.284 94 L HN 0.380 nan 8.230 nan 0.000 0.424 95 L N 4.389 125.513 121.223 -0.164 0.000 2.298 95 L HA 0.510 4.851 4.340 0.000 0.000 0.284 95 L C -0.692 176.127 176.870 -0.085 0.000 1.013 95 L CA -0.106 54.657 54.840 -0.127 0.000 0.824 95 L CB 0.942 42.891 42.059 -0.182 0.000 1.221 95 L HN 0.298 nan 8.230 nan 0.000 0.418 96 I N 7.724 128.274 120.570 -0.033 0.000 2.339 96 I HA 0.429 4.599 4.170 0.000 0.000 0.290 96 I C -2.145 173.986 176.117 0.023 0.000 0.994 96 I CA -2.232 59.060 61.300 -0.013 0.000 1.191 96 I CB 1.274 39.271 38.000 -0.005 0.000 1.343 96 I HN 0.442 nan 8.210 nan 0.000 0.458 97 P HA 0.297 nan 4.420 nan 0.000 0.276 97 P C -0.166 177.174 177.300 0.067 0.000 1.244 97 P CA -0.443 62.695 63.100 0.063 0.000 0.801 97 P CB 0.884 32.619 31.700 0.058 0.000 1.006 98 M N -2.119 117.537 119.600 0.092 0.000 2.427 98 M HA -0.143 4.337 4.480 0.000 0.000 0.204 98 M C -0.721 175.617 176.300 0.064 0.000 0.413 98 M CA 0.347 55.694 55.300 0.077 0.000 0.507 98 M CB -2.289 30.348 32.600 0.060 0.000 1.823 98 M HN 0.003 nan 8.290 nan 0.000 0.859 99 V N 1.019 120.978 119.914 0.076 0.000 2.339 99 V HA 0.127 4.247 4.120 0.000 0.000 0.261 99 V C 0.767 176.899 176.094 0.065 0.000 1.058 99 V CA 0.078 62.416 62.300 0.064 0.000 0.897 99 V CB 1.236 33.100 31.823 0.068 0.000 1.052 99 V HN 0.292 nan 8.190 nan 0.000 0.480 100 D N 2.074 122.505 120.400 0.051 0.000 2.423 100 D HA 0.104 4.744 4.640 0.000 0.000 0.208 100 D C 1.058 177.382 176.300 0.039 0.000 1.068 100 D CA 0.715 54.744 54.000 0.047 0.000 0.860 100 D CB 0.992 41.816 40.800 0.040 0.000 0.992 100 D HN 0.696 nan 8.370 nan 0.000 0.504 101 T N -3.472 111.103 114.554 0.035 0.000 2.883 101 T HA 0.655 5.005 4.350 0.000 0.000 0.296 101 T C 1.048 175.765 174.700 0.029 0.000 1.117 101 T CA -0.333 61.784 62.100 0.030 0.000 1.006 101 T CB 2.088 70.970 68.868 0.024 0.000 1.191 101 T HN -0.179 nan 8.240 nan 0.000 0.508 102 A N 0.484 123.319 122.820 0.026 0.000 1.972 102 A HA -0.026 4.295 4.320 0.000 0.000 0.219 102 A C 2.134 179.730 177.584 0.021 0.000 1.169 102 A CA 2.146 54.198 52.037 0.024 0.000 0.635 102 A CB -1.104 17.908 19.000 0.021 0.000 0.810 102 A HN 0.983 nan 8.150 nan 0.000 0.446 103 E N 0.261 120.473 120.200 0.019 0.000 2.077 103 E HA -0.213 4.137 4.350 0.000 0.000 0.193 103 E C 2.086 178.696 176.600 0.017 0.000 0.989 103 E CA 1.913 58.323 56.400 0.017 0.000 0.800 103 E CB -0.411 29.298 29.700 0.015 0.000 0.746 103 E HN 0.708 nan 8.360 nan 0.000 0.452 104 Q N -0.321 119.490 119.800 0.019 0.000 2.096 104 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 104 Q C 2.230 178.241 176.000 0.019 0.000 0.982 104 Q CA 1.591 57.406 55.803 0.019 0.000 0.850 104 Q CB -0.303 28.449 28.738 0.024 0.000 0.901 104 Q HN 0.417 nan 8.270 nan 0.000 0.422 105 A N 1.250 124.084 122.820 0.024 0.000 1.908 105 A HA -0.220 4.100 4.320 0.000 0.000 0.218 105 A C 1.999 179.592 177.584 0.015 0.000 1.181 105 A CA 1.435 53.486 52.037 0.023 0.000 0.627 105 A CB -0.449 18.568 19.000 0.030 0.000 0.818 105 A HN 0.221 nan 8.150 nan 0.000 0.445 106 R N -0.720 119.789 120.500 0.015 0.000 2.096 106 R HA -0.154 4.186 4.340 0.000 0.000 0.235 106 R C 2.457 178.763 176.300 0.010 0.000 1.127 106 R CA 1.685 57.792 56.100 0.013 0.000 0.968 106 R CB -0.304 30.005 30.300 0.015 0.000 0.861 106 R HN 0.709 nan 8.270 nan 0.000 0.440 107 Q N -0.115 119.690 119.800 0.010 0.000 2.079 107 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 107 Q C 2.197 178.197 176.000 -0.000 0.000 0.974 107 Q CA 1.301 57.108 55.803 0.006 0.000 0.840 107 Q CB 0.026 28.768 28.738 0.007 0.000 0.898 107 Q HN 0.145 nan 8.270 nan 0.000 0.430 108 V N 0.235 120.149 119.914 0.000 0.000 2.295 108 V HA -0.241 3.879 4.120 0.000 0.000 0.246 108 V C 2.212 178.296 176.094 -0.017 0.000 1.049 108 V CA 1.473 63.768 62.300 -0.008 0.000 1.024 108 V CB -0.439 31.383 31.823 -0.002 0.000 0.648 108 V HN 0.197 nan 8.190 nan 0.000 0.447 109 V N -0.494 119.413 119.914 -0.011 0.000 2.343 109 V HA -0.270 3.850 4.120 0.000 0.000 0.247 109 V C 2.660 178.742 176.094 -0.021 0.000 1.051 109 V CA 2.367 64.656 62.300 -0.019 0.000 1.036 109 V CB -0.761 31.056 31.823 -0.010 0.000 0.654 109 V HN 0.614 nan 8.190 nan 0.000 0.451 110 S N -0.027 115.669 115.700 -0.007 0.000 2.383 110 S HA -0.214 4.256 4.470 0.000 0.000 0.229 110 S C 2.075 176.663 174.600 -0.020 0.000 1.030 110 S CA 1.610 59.810 58.200 -0.000 0.000 1.002 110 S CB -0.369 62.838 63.200 0.011 0.000 0.829 110 S HN 0.637 nan 8.310 nan 0.000 0.467 111 A N 0.360 123.163 122.820 -0.027 0.000 2.070 111 A HA -0.037 4.283 4.320 0.000 0.000 0.220 111 A C 2.225 179.764 177.584 -0.075 0.000 1.159 111 A CA 1.973 53.986 52.037 -0.039 0.000 0.656 111 A CB -0.996 17.985 19.000 -0.031 0.000 0.800 111 A HN 0.759 nan 8.150 nan 0.000 0.453 112 T N -3.404 111.098 114.554 -0.086 0.000 3.086 112 T HA 0.284 4.634 4.350 0.000 0.000 0.250 112 T C 0.697 175.276 174.700 -0.203 0.000 1.074 112 T CA -0.280 61.740 62.100 -0.133 0.000 0.988 112 T CB -0.014 68.792 68.868 -0.103 0.000 0.988 112 T HN 0.373 nan 8.240 nan 0.000 0.530 113 R N 0.258 120.660 120.500 -0.162 0.000 2.670 113 R HA 0.511 4.851 4.340 0.000 0.000 0.289 113 R C -1.261 174.976 176.300 -0.106 0.000 0.965 113 R CA -0.861 55.150 56.100 -0.148 0.000 0.899 113 R CB 1.193 31.480 30.300 -0.021 0.000 1.173 113 R HN 0.175 nan 8.270 nan 0.000 0.456 114 Y N 1.983 122.312 120.300 0.048 0.000 2.457 114 Y HA 0.098 4.648 4.550 0.000 0.000 0.341 114 Y C -1.702 174.230 175.900 0.053 0.000 1.240 114 Y CA -1.658 56.471 58.100 0.049 0.000 1.437 114 Y CB -0.025 38.463 38.460 0.047 0.000 1.328 114 Y HN 0.353 nan 8.280 nan 0.000 0.588 115 P HA -0.024 nan 4.420 nan 0.000 0.266 115 P C -1.993 175.319 177.300 0.021 0.000 1.195 115 P CA -0.606 62.533 63.100 0.064 0.000 0.768 115 P CB 0.355 32.081 31.700 0.043 0.000 0.838 116 P HA 0.107 nan 4.420 nan 0.000 0.267 116 P C 0.266 177.332 177.300 -0.390 0.000 1.289 116 P CA 0.656 63.554 63.100 -0.335 0.000 0.866 116 P CB 0.311 31.714 31.700 -0.495 0.000 1.309 117 Y N 0.184 120.504 120.300 0.033 0.000 2.503 117 Y HA 0.364 4.914 4.550 0.000 0.000 0.278 117 Y C 1.863 177.770 175.900 0.011 0.000 1.111 117 Y CA 0.622 58.733 58.100 0.018 0.000 1.270 117 Y CB -0.206 38.263 38.460 0.014 0.000 1.063 117 Y HN -0.050 nan 8.280 nan 0.000 0.548 118 G N -0.519 108.363 108.800 0.137 0.000 3.176 118 G HA2 0.455 4.415 3.960 0.000 0.000 0.272 118 G HA3 0.455 4.415 3.960 0.000 0.000 0.272 118 G C -0.337 174.589 174.900 0.045 0.000 1.349 118 G CA -0.568 44.573 45.100 0.068 0.000 0.953 118 G HN 0.110 nan 8.290 nan 0.000 0.559 119 E N -0.770 119.444 120.200 0.024 0.000 2.660 119 E HA 0.143 4.493 4.350 0.000 0.000 0.216 119 E C 0.698 177.313 176.600 0.026 0.000 0.986 119 E CA -0.440 55.974 56.400 0.025 0.000 1.037 119 E CB 1.088 30.796 29.700 0.012 0.000 1.041 119 E HN 0.310 nan 8.360 nan 0.000 0.480 120 R N 1.594 122.093 120.500 -0.001 0.000 2.484 120 R HA 0.107 4.447 4.340 0.000 0.000 0.293 120 R C 0.262 176.638 176.300 0.127 0.000 1.023 120 R CA 0.097 56.179 56.100 -0.030 0.000 1.037 120 R CB 0.375 30.502 30.300 -0.287 0.000 0.951 120 R HN 0.076 nan 8.270 nan 0.000 0.418 121 G N 3.061 111.929 108.800 0.113 0.000 2.398 121 G HA2 0.188 4.148 3.960 0.000 0.000 0.246 121 G HA3 0.188 4.148 3.960 0.000 0.000 0.246 121 G C -0.158 174.905 174.900 0.273 0.000 1.289 121 G CA -0.665 44.525 45.100 0.150 0.000 0.869 121 G HN 0.492 nan 8.290 nan 0.000 0.543 122 V N 2.004 122.041 119.914 0.204 0.000 2.740 122 V HA 0.520 4.640 4.120 0.000 0.000 0.303 122 V C 1.427 177.566 176.094 0.076 0.000 1.054 122 V CA 1.679 64.043 62.300 0.107 0.000 1.106 122 V CB 1.096 32.897 31.823 -0.037 0.000 0.957 122 V HN 1.447 nan 8.190 nan 0.000 0.486 123 G N 2.820 111.649 108.800 0.049 0.000 3.288 123 G HA2 -0.011 3.949 3.960 0.000 0.000 0.219 123 G HA3 -0.011 3.949 3.960 0.000 0.000 0.219 123 G C 0.819 175.698 174.900 -0.034 0.000 0.944 123 G CA 0.325 45.430 45.100 0.008 0.000 0.854 123 G HN 1.087 nan 8.290 nan 0.000 0.632 124 A N 1.244 124.049 122.820 -0.025 0.000 2.225 124 A HA 0.281 4.601 4.320 0.000 0.000 0.215 124 A C 2.510 179.879 177.584 -0.359 0.000 1.164 124 A CA 2.450 54.363 52.037 -0.207 0.000 0.710 124 A CB -0.525 18.331 19.000 -0.241 0.000 0.780 124 A HN 1.466 nan 8.150 nan 0.000 0.473 125 S N -0.199 115.371 115.700 -0.217 0.000 2.423 125 S HA -0.056 4.414 4.470 0.000 0.000 0.231 125 S C 1.146 175.663 174.600 -0.138 0.000 1.014 125 S CA 1.162 59.253 58.200 -0.181 0.000 0.965 125 S CB -0.775 62.377 63.200 -0.081 0.000 0.785 125 S HN 1.090 nan 8.310 nan 0.000 0.495 126 V N -1.684 118.170 119.914 -0.100 0.000 2.933 126 V HA 0.881 5.001 4.120 0.000 0.000 0.374 126 V C 0.064 176.134 176.094 -0.040 0.000 1.321 126 V CA -0.417 61.896 62.300 0.022 0.000 1.290 126 V CB -0.895 30.973 31.823 0.075 0.000 1.346 126 V HN 0.657 nan 8.190 nan 0.000 0.560 127 A N 0.460 123.032 122.820 -0.413 0.000 2.564 127 A HA 0.742 5.062 4.320 0.000 0.000 0.288 127 A C 0.825 177.652 177.584 -1.261 0.000 1.164 127 A CA -0.402 51.295 52.037 -0.567 0.000 0.712 127 A CB 1.307 20.147 19.000 -0.267 0.000 1.303 127 A HN 0.196 nan 8.150 nan 0.000 0.418 128 R N -0.444 119.448 120.500 -1.013 0.000 2.120 128 R HA -0.115 4.225 4.340 0.000 0.000 0.234 128 R C 1.953 177.836 176.300 -0.696 0.000 1.123 128 R CA 1.983 57.380 56.100 -1.171 0.000 0.975 128 R CB -0.397 29.700 30.300 -0.338 0.000 0.866 128 R HN 0.840 nan 8.270 nan 0.000 0.446 129 A N 0.541 123.066 122.820 -0.492 0.000 1.917 129 A HA -0.140 4.180 4.320 0.000 0.000 0.219 129 A C 2.004 179.287 177.584 -0.502 0.000 1.182 129 A CA 1.886 53.691 52.037 -0.387 0.000 0.633 129 A CB -0.529 18.262 19.000 -0.348 0.000 0.819 129 A HN 0.485 nan 8.150 nan 0.000 0.448 130 A N -1.974 120.424 122.820 -0.703 0.000 2.460 130 A HA 0.413 4.734 4.320 0.000 0.000 0.258 130 A C 0.638 178.038 177.584 -0.307 0.000 1.300 130 A CA -0.272 51.454 52.037 -0.518 0.000 0.913 130 A CB -0.015 18.622 19.000 -0.604 0.000 1.031 130 A HN 0.288 nan 8.150 nan 0.000 0.512 131 R N -0.798 119.454 120.500 -0.414 0.000 3.251 131 R HA -0.195 4.145 4.340 0.000 0.000 0.249 131 R C -0.624 175.713 176.300 0.060 0.000 0.949 131 R CA 0.790 56.752 56.100 -0.230 0.000 0.645 131 R CB -2.692 27.628 30.300 0.034 0.000 1.065 131 R HN 0.892 nan 8.270 nan 0.000 0.452 132 W N -1.606 119.669 121.300 -0.042 0.000 4.849 132 W HA -0.298 4.362 4.660 0.000 0.000 0.358 132 W C 1.181 177.684 176.519 -0.026 0.000 1.331 132 W CA 1.487 58.814 57.345 -0.030 0.000 0.844 132 W CB -2.169 27.285 29.460 -0.009 0.000 2.434 132 W HN 0.858 nan 8.180 nan 0.000 1.458 133 G N -1.523 107.297 108.800 0.034 0.000 2.176 133 G HA2 -0.366 3.594 3.960 0.000 0.000 0.232 133 G HA3 -0.366 3.594 3.960 0.000 0.000 0.232 133 G C 1.021 175.952 174.900 0.052 0.000 0.986 133 G CA 0.438 45.559 45.100 0.036 0.000 0.643 133 G HN 0.209 nan 8.290 nan 0.000 0.522 134 R N 0.111 120.654 120.500 0.072 0.000 2.148 134 R HA 0.222 4.562 4.340 0.000 0.000 0.227 134 R C 1.433 177.765 176.300 0.053 0.000 1.103 134 R CA 0.691 56.833 56.100 0.069 0.000 0.983 134 R CB -0.130 30.224 30.300 0.090 0.000 0.874 134 R HN 0.469 nan 8.270 nan 0.000 0.451 135 I N 2.957 123.554 120.570 0.044 0.000 2.322 135 I HA 0.051 4.221 4.170 0.000 0.000 0.292 135 I C 0.069 176.235 176.117 0.083 0.000 1.060 135 I CA -0.446 60.896 61.300 0.070 0.000 1.309 135 I CB 0.289 38.352 38.000 0.105 0.000 1.415 135 I HN 0.098 nan 8.210 nan 0.000 0.492 136 E N 6.680 126.922 120.200 0.070 0.000 2.354 136 E HA 0.098 4.448 4.350 0.000 0.000 0.269 136 E C 0.168 176.813 176.600 0.075 0.000 1.036 136 E CA -0.291 56.146 56.400 0.062 0.000 0.876 136 E CB 0.447 30.173 29.700 0.043 0.000 1.009 136 E HN 0.378 nan 8.360 nan 0.000 0.416 137 N N 1.458 120.200 118.700 0.070 0.000 2.738 137 N HA -0.266 4.474 4.740 0.000 0.000 0.249 137 N C 0.354 175.912 175.510 0.081 0.000 1.047 137 N CA 0.606 53.691 53.050 0.058 0.000 0.707 137 N CB -1.844 36.661 38.487 0.029 0.000 0.937 137 N HN 0.625 nan 8.380 nan 0.000 0.545 138 Y N 0.575 120.875 120.300 -0.000 0.000 2.128 138 Y HA -0.107 4.444 4.550 0.000 0.000 0.284 138 Y C 2.338 178.271 175.900 0.055 0.000 1.154 138 Y CA 2.194 60.305 58.100 0.019 0.000 1.149 138 Y CB -0.118 38.349 38.460 0.011 0.000 0.976 138 Y HN 0.341 nan 8.280 nan 0.000 0.505 139 M N -0.586 119.020 119.600 0.011 0.000 2.213 139 M HA -0.207 4.273 4.480 0.000 0.000 0.263 139 M C 2.337 178.609 176.300 -0.047 0.000 1.062 139 M CA 1.552 56.832 55.300 -0.033 0.000 1.105 139 M CB -0.419 32.143 32.600 -0.063 0.000 1.385 139 M HN 0.475 nan 8.290 nan 0.000 0.417 140 A N -0.481 122.314 122.820 -0.042 0.000 1.968 140 A HA -0.130 4.190 4.320 0.000 0.000 0.217 140 A C 1.965 179.509 177.584 -0.067 0.000 1.169 140 A CA 1.138 53.153 52.037 -0.036 0.000 0.638 140 A CB -0.342 18.649 19.000 -0.015 0.000 0.812 140 A HN 0.531 nan 8.150 nan 0.000 0.446 141 Q N -1.093 118.645 119.800 -0.104 0.000 2.376 141 Q HA 0.041 4.381 4.340 0.000 0.000 0.206 141 Q C 1.995 177.894 176.000 -0.169 0.000 0.921 141 Q CA 0.784 56.523 55.803 -0.106 0.000 0.911 141 Q CB 0.075 28.769 28.738 -0.073 0.000 1.032 141 Q HN 0.481 nan 8.270 nan 0.000 0.510 142 V N 1.647 121.380 119.914 -0.301 0.000 2.343 142 V HA -0.260 3.860 4.120 0.000 0.000 0.247 142 V C 1.498 177.473 176.094 -0.198 0.000 1.051 142 V CA 1.887 63.960 62.300 -0.378 0.000 1.036 142 V CB -0.259 31.134 31.823 -0.717 0.000 0.654 142 V HN 0.364 nan 8.190 nan 0.000 0.451 143 N N 0.482 119.094 118.700 -0.146 0.000 2.166 143 N HA -0.179 4.561 4.740 0.000 0.000 0.186 143 N C 1.574 177.032 175.510 -0.087 0.000 1.019 143 N CA 1.876 54.861 53.050 -0.108 0.000 0.856 143 N CB -0.629 37.805 38.487 -0.088 0.000 0.993 143 N HN 0.707 nan 8.380 nan 0.000 0.426 144 D N -0.188 120.164 120.400 -0.080 0.000 2.218 144 D HA -0.061 4.579 4.640 0.000 0.000 0.204 144 D C 1.400 177.669 176.300 -0.052 0.000 0.976 144 D CA 1.195 55.158 54.000 -0.061 0.000 0.853 144 D CB 0.023 40.791 40.800 -0.052 0.000 0.939 144 D HN 0.286 nan 8.370 nan 0.000 0.481 145 S N -1.129 114.535 115.700 -0.059 0.000 2.535 145 S HA 0.177 4.647 4.470 0.000 0.000 0.214 145 S C 0.750 175.328 174.600 -0.037 0.000 0.980 145 S CA -0.500 57.678 58.200 -0.038 0.000 0.907 145 S CB -0.006 63.178 63.200 -0.027 0.000 0.790 145 S HN 0.120 nan 8.310 nan 0.000 0.510 146 L N 1.844 123.033 121.223 -0.057 0.000 2.305 146 L HA 0.441 4.781 4.340 0.000 0.000 0.281 146 L C -0.270 176.569 176.870 -0.052 0.000 1.085 146 L CA -0.744 54.060 54.840 -0.059 0.000 0.813 146 L CB 1.304 43.315 42.059 -0.081 0.000 1.157 146 L HN 0.319 nan 8.230 nan 0.000 0.436 147 C N 5.748 125.017 119.300 -0.052 0.000 2.319 147 C HA 0.626 5.086 4.460 0.000 0.000 0.323 147 C C -0.477 174.462 174.990 -0.085 0.000 1.277 147 C CA -0.688 58.300 59.018 -0.049 0.000 1.517 147 C CB 0.774 28.521 27.740 0.012 0.000 2.206 147 C HN 0.646 nan 8.230 nan 0.000 0.486 148 L N 7.616 128.794 121.223 -0.074 0.000 2.325 148 L HA 0.747 5.088 4.340 0.000 0.000 0.281 148 L C -1.064 175.771 176.870 -0.059 0.000 1.004 148 L CA -0.143 54.654 54.840 -0.071 0.000 0.823 148 L CB 1.192 43.222 42.059 -0.048 0.000 1.236 148 L HN 0.670 nan 8.230 nan 0.000 0.415 149 L N 6.184 127.366 121.223 -0.067 0.000 2.346 149 L HA 0.808 5.148 4.340 0.000 0.000 0.276 149 L C -0.533 176.382 176.870 0.076 0.000 1.006 149 L CA -1.103 53.737 54.840 -0.000 0.000 0.817 149 L CB 1.939 43.934 42.059 -0.107 0.000 1.272 149 L HN 0.487 nan 8.230 nan 0.000 0.421 150 V N -0.087 119.924 119.914 0.162 0.000 2.769 150 V HA 0.536 4.656 4.120 0.000 0.000 0.312 150 V C -0.624 175.617 176.094 0.245 0.000 1.061 150 V CA -0.754 61.636 62.300 0.151 0.000 0.931 150 V CB 1.799 33.687 31.823 0.108 0.000 1.010 150 V HN 0.815 nan 8.190 nan 0.000 0.433 151 Q N 2.183 122.116 119.800 0.221 0.000 2.296 151 Q HA 0.612 4.952 4.340 0.000 0.000 0.257 151 Q C -1.050 175.086 176.000 0.228 0.000 0.942 151 Q CA -0.567 55.424 55.803 0.314 0.000 0.939 151 Q CB 2.215 31.121 28.738 0.280 0.000 1.198 151 Q HN 0.727 nan 8.270 nan 0.000 0.429 152 V N 3.906 123.956 119.914 0.225 0.000 2.311 152 V HA 0.115 4.235 4.120 0.000 0.000 0.275 152 V C 0.376 176.552 176.094 0.137 0.000 1.022 152 V CA -0.084 62.306 62.300 0.149 0.000 0.830 152 V CB 0.718 32.615 31.823 0.124 0.000 1.012 152 V HN 0.924 nan 8.190 nan 0.000 0.452 153 E N 2.822 123.094 120.200 0.121 0.000 2.753 153 E HA 0.224 4.574 4.350 0.000 0.000 0.218 153 E C 0.267 176.917 176.600 0.083 0.000 0.956 153 E CA -0.161 56.306 56.400 0.112 0.000 1.244 153 E CB 0.985 30.773 29.700 0.147 0.000 1.114 153 E HN 0.591 nan 8.360 nan 0.000 0.530 154 S N -0.445 115.298 115.700 0.072 0.000 2.671 154 S HA 0.432 4.902 4.470 0.000 0.000 0.299 154 S C 0.605 175.234 174.600 0.048 0.000 1.116 154 S CA -0.864 57.369 58.200 0.055 0.000 0.912 154 S CB 2.432 65.662 63.200 0.050 0.000 1.130 154 S HN -0.123 nan 8.310 nan 0.000 0.501 155 K N 1.088 121.511 120.400 0.038 0.000 2.057 155 K HA -0.042 4.278 4.320 0.000 0.000 0.207 155 K C 1.955 178.573 176.600 0.029 0.000 1.049 155 K CA 2.110 58.416 56.287 0.032 0.000 0.931 155 K CB -1.472 31.041 32.500 0.021 0.000 0.714 155 K HN 0.798 nan 8.250 nan 0.000 0.440 156 T N 0.848 115.419 114.554 0.028 0.000 2.684 156 T HA -0.168 4.182 4.350 0.000 0.000 0.267 156 T C 1.825 176.545 174.700 0.033 0.000 1.036 156 T CA 1.816 63.932 62.100 0.027 0.000 1.148 156 T CB -0.365 68.519 68.868 0.026 0.000 0.863 156 T HN 0.365 nan 8.240 nan 0.000 0.436 157 A N 1.082 123.928 122.820 0.042 0.000 1.902 157 A HA 0.019 4.339 4.320 0.000 0.000 0.217 157 A C 2.345 179.956 177.584 0.046 0.000 1.181 157 A CA 1.180 53.247 52.037 0.050 0.000 0.623 157 A CB -0.860 18.179 19.000 0.065 0.000 0.818 157 A HN 0.472 nan 8.150 nan 0.000 0.443 158 L N -0.516 120.733 121.223 0.044 0.000 2.083 158 L HA -0.195 4.145 4.340 0.000 0.000 0.209 158 L C 2.037 178.923 176.870 0.027 0.000 1.083 158 L CA 1.421 56.283 54.840 0.037 0.000 0.752 158 L CB -0.688 41.392 42.059 0.034 0.000 0.899 158 L HN 0.338 nan 8.230 nan 0.000 0.433 159 D N 0.143 120.558 120.400 0.025 0.000 2.149 159 D HA -0.159 4.481 4.640 0.000 0.000 0.198 159 D C 1.461 177.773 176.300 0.020 0.000 0.990 159 D CA 1.117 55.128 54.000 0.019 0.000 0.839 159 D CB -0.211 40.599 40.800 0.017 0.000 0.948 159 D HN 0.312 nan 8.370 nan 0.000 0.460 160 N N 0.423 119.138 118.700 0.025 0.000 2.314 160 N HA -0.002 4.738 4.740 0.000 0.000 0.200 160 N C 1.613 177.140 175.510 0.029 0.000 1.135 160 N CA -0.125 52.940 53.050 0.026 0.000 0.835 160 N CB 0.447 38.950 38.487 0.027 0.000 0.989 160 N HN 0.142 nan 8.380 nan 0.000 0.478 161 L N 1.460 122.701 121.223 0.030 0.000 2.012 161 L HA -0.159 4.181 4.340 0.000 0.000 0.210 161 L C 1.357 178.245 176.870 0.030 0.000 1.073 161 L CA 1.965 56.826 54.840 0.035 0.000 0.748 161 L CB -0.447 41.632 42.059 0.033 0.000 0.891 161 L HN -0.009 nan 8.230 nan 0.000 0.431 162 D N -0.454 119.958 120.400 0.021 0.000 2.123 162 D HA -0.200 4.440 4.640 0.000 0.000 0.196 162 D C 2.123 178.435 176.300 0.020 0.000 0.992 162 D CA 1.369 55.380 54.000 0.018 0.000 0.833 162 D CB -0.077 40.730 40.800 0.012 0.000 0.954 162 D HN 0.535 nan 8.370 nan 0.000 0.455 163 E N 0.131 120.343 120.200 0.020 0.000 2.051 163 E HA -0.127 4.223 4.350 0.000 0.000 0.192 163 E C 2.395 179.009 176.600 0.024 0.000 0.991 163 E CA 0.486 56.898 56.400 0.020 0.000 0.799 163 E CB -0.064 29.647 29.700 0.019 0.000 0.748 163 E HN 0.313 nan 8.360 nan 0.000 0.449 164 I N 0.932 121.521 120.570 0.031 0.000 2.226 164 I HA -0.282 3.888 4.170 0.000 0.000 0.245 164 I C 2.339 178.479 176.117 0.039 0.000 1.100 164 I CA 0.835 62.158 61.300 0.037 0.000 1.374 164 I CB -0.144 37.885 38.000 0.049 0.000 1.057 164 I HN 0.110 nan 8.210 nan 0.000 0.413 165 L N 0.196 121.442 121.223 0.039 0.000 2.191 165 L HA -0.224 4.116 4.340 0.000 0.000 0.212 165 L C 1.525 178.411 176.870 0.027 0.000 1.103 165 L CA 1.050 55.912 54.840 0.038 0.000 0.769 165 L CB -0.482 41.599 42.059 0.036 0.000 0.908 165 L HN 0.262 nan 8.230 nan 0.000 0.438 166 D N -0.772 119.641 120.400 0.022 0.000 2.340 166 D HA 0.036 4.676 4.640 0.000 0.000 0.220 166 D C 0.474 176.782 176.300 0.013 0.000 1.039 166 D CA 0.290 54.298 54.000 0.015 0.000 0.866 166 D CB 0.273 41.080 40.800 0.012 0.000 0.913 166 D HN 0.014 nan 8.370 nan 0.000 0.523 167 V N 2.136 122.060 119.914 0.016 0.000 2.479 167 V HA -0.025 4.095 4.120 0.000 0.000 0.281 167 V C 0.626 176.724 176.094 0.007 0.000 1.031 167 V CA -0.567 61.740 62.300 0.013 0.000 1.038 167 V CB 0.837 32.670 31.823 0.017 0.000 0.981 167 V HN 0.026 nan 8.190 nan 0.000 0.478 168 E N 4.667 124.867 120.200 -0.000 0.000 2.417 168 E HA 0.365 4.715 4.350 0.000 0.000 0.261 168 E C 1.076 177.669 176.600 -0.013 0.000 1.000 168 E CA 0.992 57.387 56.400 -0.010 0.000 0.919 168 E CB 0.354 30.044 29.700 -0.017 0.000 0.955 168 E HN 0.918 nan 8.360 nan 0.000 0.455 169 G N 4.170 112.959 108.800 -0.018 0.000 2.218 169 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 169 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 169 G C 0.260 175.150 174.900 -0.018 0.000 0.994 169 G CA -0.039 45.047 45.100 -0.024 0.000 0.637 169 G HN 0.536 nan 8.290 nan 0.000 0.505 170 I N 2.240 122.809 120.570 -0.003 0.000 2.337 170 I HA 0.230 4.400 4.170 0.000 0.000 0.291 170 I C 0.469 176.592 176.117 0.009 0.000 1.046 170 I CA -0.333 60.974 61.300 0.010 0.000 1.324 170 I CB 0.953 38.971 38.000 0.029 0.000 1.409 170 I HN 0.008 nan 8.210 nan 0.000 0.494 171 D N 4.834 125.233 120.400 -0.002 0.000 2.301 171 D HA 0.145 4.785 4.640 0.000 0.000 0.206 171 D C 0.836 177.144 176.300 0.013 0.000 0.979 171 D CA 0.534 54.526 54.000 -0.013 0.000 0.874 171 D CB 0.997 41.769 40.800 -0.047 0.000 0.968 171 D HN 0.699 nan 8.370 nan 0.000 0.510 172 G N -0.191 108.641 108.800 0.053 0.000 2.698 172 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 172 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 172 G C -1.668 173.416 174.900 0.306 0.000 1.437 172 G CA -0.411 44.805 45.100 0.194 0.000 0.852 172 G HN -0.073 nan 8.290 nan 0.000 0.499 173 V N 1.143 121.300 119.914 0.406 0.000 2.487 173 V HA 0.601 4.721 4.120 0.000 0.000 0.298 173 V C -1.030 175.308 176.094 0.406 0.000 1.028 173 V CA -0.698 61.812 62.300 0.351 0.000 0.860 173 V CB 1.444 33.391 31.823 0.206 0.000 0.991 173 V HN 0.716 nan 8.190 nan 0.000 0.427 174 F N 6.079 126.187 119.950 0.263 0.000 2.450 174 F HA 0.729 5.256 4.527 0.000 0.000 0.332 174 F C -0.345 175.529 175.800 0.123 0.000 1.093 174 F CA -0.749 57.337 58.000 0.144 0.000 1.003 174 F CB 1.178 40.349 39.000 0.286 0.000 1.151 174 F HN 0.345 nan 8.300 nan 0.000 0.474 175 I N 5.136 125.430 120.570 -0.459 0.000 2.382 175 I HA 0.355 4.525 4.170 0.000 0.000 0.286 175 I C 0.241 175.901 176.117 -0.761 0.000 1.002 175 I CA -0.796 60.332 61.300 -0.287 0.000 1.135 175 I CB 1.515 39.514 38.000 -0.002 0.000 1.288 175 I HN 0.802 nan 8.210 nan 0.000 0.448 176 G N 7.321 115.944 108.800 -0.294 0.000 2.350 176 G HA2 0.366 4.326 3.960 0.000 0.000 0.306 176 G HA3 0.366 4.326 3.960 0.000 0.000 0.306 176 G C -1.634 173.126 174.900 -0.234 0.000 1.094 176 G CA -1.106 43.847 45.100 -0.246 0.000 0.953 176 G HN 0.401 nan 8.290 nan 0.000 0.420 177 P HA -0.097 nan 4.420 nan 0.000 0.219 177 P C 1.918 179.198 177.300 -0.033 0.000 1.150 177 P CA 1.244 64.275 63.100 -0.115 0.000 0.814 177 P CB 0.444 32.119 31.700 -0.042 0.000 0.787 178 A N 0.548 123.323 122.820 -0.074 0.000 1.873 178 A HA -0.185 4.135 4.320 0.000 0.000 0.215 178 A C 2.150 179.728 177.584 -0.009 0.000 1.186 178 A CA 1.940 53.958 52.037 -0.032 0.000 0.616 178 A CB -1.372 17.590 19.000 -0.065 0.000 0.823 178 A HN 0.047 nan 8.150 nan 0.000 0.442 179 D N -0.494 119.900 120.400 -0.010 0.000 2.097 179 D HA -0.127 4.514 4.640 0.000 0.000 0.195 179 D C 1.870 178.194 176.300 0.039 0.000 0.989 179 D CA 1.281 55.294 54.000 0.021 0.000 0.827 179 D CB -0.326 40.503 40.800 0.049 0.000 0.966 179 D HN 0.304 nan 8.370 nan 0.000 0.456 180 L N 0.478 121.727 121.223 0.043 0.000 2.046 180 L HA -0.121 4.219 4.340 0.000 0.000 0.208 180 L C 2.325 179.242 176.870 0.077 0.000 1.077 180 L CA 1.541 56.418 54.840 0.061 0.000 0.747 180 L CB -0.848 41.250 42.059 0.065 0.000 0.896 180 L HN -0.117 nan 8.230 nan 0.000 0.432 181 S N -0.908 114.837 115.700 0.075 0.000 2.359 181 S HA -0.201 4.269 4.470 0.000 0.000 0.224 181 S C 2.173 176.843 174.600 0.116 0.000 1.035 181 S CA 1.309 59.572 58.200 0.105 0.000 1.018 181 S CB -0.491 62.741 63.200 0.053 0.000 0.876 181 S HN 0.658 nan 8.310 nan 0.000 0.448 182 A N 0.423 123.279 122.820 0.059 0.000 1.883 182 A HA -0.103 4.217 4.320 0.000 0.000 0.217 182 A C 2.440 180.034 177.584 0.016 0.000 1.186 182 A CA 2.331 54.386 52.037 0.031 0.000 0.624 182 A CB -1.477 17.533 19.000 0.018 0.000 0.822 182 A HN 0.585 nan 8.150 nan 0.000 0.444 183 S N -0.759 114.959 115.700 0.029 0.000 2.399 183 S HA -0.021 4.449 4.470 0.000 0.000 0.231 183 S C 1.663 176.267 174.600 0.007 0.000 1.022 183 S CA 1.171 59.382 58.200 0.019 0.000 0.983 183 S CB -0.450 62.770 63.200 0.034 0.000 0.803 183 S HN 0.473 nan 8.310 nan 0.000 0.480 184 L N 0.439 121.686 121.223 0.041 0.000 2.610 184 L HA 0.203 4.543 4.340 0.000 0.000 0.232 184 L C 1.624 178.404 176.870 -0.149 0.000 1.149 184 L CA 0.563 55.430 54.840 0.044 0.000 0.872 184 L CB -0.287 41.892 42.059 0.201 0.000 0.992 184 L HN 0.567 nan 8.230 nan 0.000 0.447 185 G N -1.010 107.664 108.800 -0.210 0.000 2.148 185 G HA2 -0.279 3.681 3.960 0.000 0.000 0.203 185 G HA3 -0.279 3.681 3.960 0.000 0.000 0.203 185 G C -0.175 174.372 174.900 -0.589 0.000 0.993 185 G CA -0.541 44.305 45.100 -0.423 0.000 0.661 185 G HN 0.314 nan 8.290 nan 0.000 0.518 186 Y N -0.085 120.184 120.300 -0.052 0.000 2.495 186 Y HA 0.359 4.909 4.550 0.000 0.000 0.362 186 Y C -1.090 174.763 175.900 -0.079 0.000 0.956 186 Y CA -1.837 56.214 58.100 -0.082 0.000 1.127 186 Y CB 1.079 39.457 38.460 -0.137 0.000 1.173 186 Y HN 0.066 nan 8.280 nan 0.000 0.639 187 P HA -0.190 nan 4.420 nan 0.000 0.216 187 P C 0.539 177.853 177.300 0.022 0.000 1.153 187 P CA 1.959 65.070 63.100 0.019 0.000 0.858 187 P CB 0.660 32.360 31.700 0.001 0.000 0.789 188 D N -3.051 117.364 120.400 0.024 0.000 3.007 188 D HA -0.011 4.629 4.640 0.000 0.000 0.345 188 D C -0.665 175.656 176.300 0.035 0.000 1.445 188 D CA -0.326 53.689 54.000 0.026 0.000 0.940 188 D CB -1.040 39.779 40.800 0.032 0.000 1.707 188 D HN 0.192 nan 8.370 nan 0.000 0.377 189 N N 0.911 119.632 118.700 0.035 0.000 2.405 189 N HA 0.362 5.102 4.740 0.000 0.000 0.260 189 N C 0.189 175.725 175.510 0.044 0.000 1.152 189 N CA -0.298 52.779 53.050 0.045 0.000 0.948 189 N CB 1.454 39.967 38.487 0.044 0.000 1.111 189 N HN 0.053 nan 8.380 nan 0.000 0.485 190 A N 2.453 125.298 122.820 0.042 0.000 2.484 190 A HA 0.332 4.652 4.320 0.000 0.000 0.268 190 A C 1.139 178.718 177.584 -0.008 0.000 1.114 190 A CA -0.139 51.898 52.037 0.001 0.000 0.780 190 A CB -0.155 18.983 19.000 0.231 0.000 1.061 190 A HN 0.907 nan 8.150 nan 0.000 0.505 191 G N 1.360 110.045 108.800 -0.192 0.000 4.110 191 G HA2 0.302 4.262 3.960 0.000 0.000 0.292 191 G HA3 0.302 4.262 3.960 0.000 0.000 0.292 191 G C 0.647 175.279 174.900 -0.447 0.000 1.020 191 G CA 0.042 45.022 45.100 -0.201 0.000 0.808 191 G HN 0.899 nan 8.290 nan 0.000 0.474 192 H N 1.829 120.734 119.070 -0.274 0.000 2.346 192 H HA -0.197 4.359 4.556 0.000 0.000 0.285 192 H C 0.200 175.403 175.328 -0.210 0.000 1.123 192 H CA 3.051 58.958 56.048 -0.234 0.000 1.182 192 H CB -0.764 28.939 29.762 -0.098 0.000 1.351 192 H HN 0.342 nan 8.280 nan 0.000 0.475 193 P HA -0.265 nan 4.420 nan 0.000 0.217 193 P C 1.389 178.643 177.300 -0.077 0.000 1.158 193 P CA 2.168 65.247 63.100 -0.035 0.000 0.887 193 P CB -0.020 31.664 31.700 -0.027 0.000 0.792 194 E N -0.052 120.056 120.200 -0.153 0.000 2.085 194 E HA -0.156 4.194 4.350 0.000 0.000 0.194 194 E C 1.867 178.410 176.600 -0.095 0.000 0.994 194 E CA 1.648 57.983 56.400 -0.108 0.000 0.801 194 E CB -0.471 29.192 29.700 -0.062 0.000 0.743 194 E HN -0.019 nan 8.360 nan 0.000 0.453 195 V N 1.202 121.016 119.914 -0.166 0.000 2.358 195 V HA -0.231 3.889 4.120 0.000 0.000 0.246 195 V C 2.528 178.631 176.094 0.016 0.000 1.047 195 V CA 1.756 64.023 62.300 -0.054 0.000 1.035 195 V CB -0.603 31.177 31.823 -0.072 0.000 0.658 195 V HN 0.318 nan 8.190 nan 0.000 0.452 196 Q N 0.136 119.960 119.800 0.039 0.000 2.084 196 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 196 Q C 2.429 178.383 176.000 -0.078 0.000 0.978 196 Q CA 1.490 57.350 55.803 0.096 0.000 0.844 196 Q CB -0.395 28.444 28.738 0.169 0.000 0.898 196 Q HN 0.596 nan 8.270 nan 0.000 0.426 197 R N 0.075 120.517 120.500 -0.098 0.000 2.091 197 R HA -0.082 4.259 4.340 0.000 0.000 0.238 197 R C 2.413 178.595 176.300 -0.196 0.000 1.136 197 R CA 1.121 57.116 56.100 -0.175 0.000 0.959 197 R CB -0.376 29.861 30.300 -0.104 0.000 0.856 197 R HN 0.227 nan 8.270 nan 0.000 0.437 198 I N 0.519 121.023 120.570 -0.109 0.000 2.252 198 I HA -0.273 3.897 4.170 0.000 0.000 0.245 198 I C 2.230 178.285 176.117 -0.103 0.000 1.102 198 I CA 1.275 62.527 61.300 -0.079 0.000 1.385 198 I CB -0.149 37.843 38.000 -0.014 0.000 1.064 198 I HN 0.120 nan 8.210 nan 0.000 0.414 199 I N 0.321 120.838 120.570 -0.087 0.000 2.179 199 I HA -0.315 3.855 4.170 0.000 0.000 0.242 199 I C 2.628 178.580 176.117 -0.274 0.000 1.088 199 I CA 1.597 62.861 61.300 -0.061 0.000 1.357 199 I CB -0.430 37.630 38.000 0.099 0.000 1.051 199 I HN 0.313 nan 8.210 nan 0.000 0.409 200 E N 0.806 120.588 120.200 -0.696 0.000 2.031 200 E HA -0.261 4.089 4.350 0.000 0.000 0.193 200 E C 2.164 178.414 176.600 -0.583 0.000 0.994 200 E CA 2.429 58.125 56.400 -1.173 0.000 0.800 200 E CB -0.020 28.572 29.700 -1.846 0.000 0.752 200 E HN 0.577 nan 8.360 nan 0.000 0.447 201 T N -1.475 112.841 114.554 -0.398 0.000 2.788 201 T HA -0.091 4.259 4.350 0.000 0.000 0.268 201 T C 2.159 176.768 174.700 -0.151 0.000 1.044 201 T CA 1.501 63.461 62.100 -0.233 0.000 1.139 201 T CB -0.320 68.450 68.868 -0.163 0.000 0.867 201 T HN -0.014 nan 8.240 nan 0.000 0.454 202 S N 1.544 117.168 115.700 -0.127 0.000 2.355 202 S HA 0.098 4.569 4.470 0.000 0.000 0.222 202 S C 2.008 176.582 174.600 -0.043 0.000 1.031 202 S CA 1.132 59.298 58.200 -0.057 0.000 0.993 202 S CB -0.490 62.697 63.200 -0.022 0.000 0.859 202 S HN 0.486 nan 8.310 nan 0.000 0.453 203 I N 1.440 121.972 120.570 -0.063 0.000 2.163 203 I HA -0.234 3.937 4.170 0.000 0.000 0.243 203 I C 2.678 178.782 176.117 -0.022 0.000 1.085 203 I CA 1.310 62.596 61.300 -0.024 0.000 1.347 203 I CB -0.318 37.680 38.000 -0.003 0.000 1.044 203 I HN 0.197 nan 8.210 nan 0.000 0.408 204 R N 0.382 120.841 120.500 -0.068 0.000 2.096 204 R HA -0.137 4.203 4.340 0.000 0.000 0.235 204 R C 2.450 178.733 176.300 -0.029 0.000 1.127 204 R CA 1.210 57.280 56.100 -0.050 0.000 0.968 204 R CB -0.320 29.925 30.300 -0.092 0.000 0.861 204 R HN 0.362 nan 8.270 nan 0.000 0.440 205 R N 0.434 120.913 120.500 -0.034 0.000 2.081 205 R HA -0.067 4.273 4.340 0.000 0.000 0.235 205 R C 2.296 178.600 176.300 0.007 0.000 1.131 205 R CA 1.327 57.418 56.100 -0.015 0.000 0.960 205 R CB -0.350 29.940 30.300 -0.016 0.000 0.856 205 R HN 0.189 nan 8.270 nan 0.000 0.436 206 I N 0.491 121.073 120.570 0.019 0.000 2.163 206 I HA -0.298 3.872 4.170 0.000 0.000 0.243 206 I C 2.373 178.517 176.117 0.045 0.000 1.085 206 I CA 1.231 62.558 61.300 0.045 0.000 1.347 206 I CB -0.178 37.862 38.000 0.066 0.000 1.044 206 I HN 0.076 nan 8.210 nan 0.000 0.408 207 R N 0.853 121.376 120.500 0.039 0.000 2.096 207 R HA -0.067 4.273 4.340 0.000 0.000 0.235 207 R C 2.274 178.589 176.300 0.025 0.000 1.127 207 R CA 1.516 57.639 56.100 0.038 0.000 0.968 207 R CB -1.120 29.202 30.300 0.037 0.000 0.861 207 R HN 0.396 nan 8.270 nan 0.000 0.440 208 A N 0.924 123.753 122.820 0.015 0.000 2.067 208 A HA 0.016 4.336 4.320 0.000 0.000 0.219 208 A C 2.022 179.612 177.584 0.010 0.000 1.158 208 A CA 1.486 53.529 52.037 0.008 0.000 0.661 208 A CB -0.280 18.720 19.000 -0.000 0.000 0.801 208 A HN 0.305 nan 8.150 nan 0.000 0.452 209 A N -1.580 121.249 122.820 0.016 0.000 2.278 209 A HA 0.428 4.748 4.320 0.000 0.000 0.212 209 A C 1.667 179.263 177.584 0.019 0.000 1.213 209 A CA 1.023 53.070 52.037 0.017 0.000 0.840 209 A CB -1.010 18.003 19.000 0.022 0.000 0.866 209 A HN 1.813 nan 8.150 nan 0.000 0.489 210 G N -0.571 108.241 108.800 0.020 0.000 2.160 210 G HA2 -0.226 3.734 3.960 0.000 0.000 0.251 210 G HA3 -0.226 3.734 3.960 0.000 0.000 0.251 210 G C 0.065 174.980 174.900 0.024 0.000 1.008 210 G CA 0.612 45.722 45.100 0.018 0.000 0.724 210 G HN 0.431 nan 8.290 nan 0.000 0.514 211 K N -0.195 120.230 120.400 0.042 0.000 2.238 211 K HA 0.825 5.145 4.320 0.000 0.000 0.239 211 K C 0.461 177.119 176.600 0.097 0.000 0.987 211 K CA -0.115 56.208 56.287 0.061 0.000 0.857 211 K CB 1.749 34.293 32.500 0.073 0.000 1.154 211 K HN 0.624 nan 8.250 nan 0.000 0.439 212 A N 0.664 123.565 122.820 0.135 0.000 2.371 212 A HA 0.579 4.899 4.320 0.000 0.000 0.257 212 A C -0.395 177.420 177.584 0.385 0.000 1.089 212 A CA -0.273 51.909 52.037 0.241 0.000 0.794 212 A CB 0.248 19.382 19.000 0.222 0.000 1.029 212 A HN 0.648 nan 8.150 nan 0.000 0.488 213 A N 1.520 124.513 122.820 0.289 0.000 2.331 213 A HA 0.756 5.076 4.320 0.000 0.000 0.320 213 A C 0.291 177.713 177.584 -0.269 0.000 1.138 213 A CA 0.099 52.199 52.037 0.105 0.000 0.790 213 A CB 0.990 20.022 19.000 0.054 0.000 1.206 213 A HN 1.718 nan 8.150 nan 0.000 0.470 214 G N -0.076 108.310 108.800 -0.690 0.000 2.537 214 G HA2 0.736 4.696 3.960 0.000 0.000 0.308 214 G HA3 0.736 4.696 3.960 0.000 0.000 0.308 214 G C -1.505 173.046 174.900 -0.582 0.000 1.237 214 G CA -0.553 43.749 45.100 -1.330 0.000 0.968 214 G HN 0.812 nan 8.290 nan 0.000 0.481 215 F N -0.221 119.383 119.950 -0.577 0.000 2.703 215 F HA 0.591 5.118 4.527 0.000 0.000 0.308 215 F C -1.811 173.892 175.800 -0.161 0.000 1.126 215 F CA -1.017 56.616 58.000 -0.612 0.000 0.959 215 F CB 2.199 41.032 39.000 -0.278 0.000 1.297 215 F HN 0.499 nan 8.300 nan 0.000 0.441 216 L N 4.401 125.226 121.223 -0.662 0.000 2.319 216 L HA 0.895 5.235 4.340 0.000 0.000 0.281 216 L C -1.352 175.277 176.870 -0.402 0.000 1.005 216 L CA -0.355 54.319 54.840 -0.277 0.000 0.828 216 L CB 1.096 42.929 42.059 -0.377 0.000 1.227 216 L HN 0.682 nan 8.230 nan 0.000 0.415 217 A N 4.588 127.405 122.820 -0.005 0.000 2.409 217 A HA 0.538 4.858 4.320 0.000 0.000 0.300 217 A C 0.660 178.260 177.584 0.025 0.000 1.273 217 A CA -0.030 52.075 52.037 0.115 0.000 0.774 217 A CB 0.881 20.090 19.000 0.347 0.000 1.144 217 A HN 1.188 nan 8.150 nan 0.000 0.472 218 V N -0.113 119.777 119.914 -0.040 0.000 3.041 218 V HA 0.345 4.465 4.120 0.000 0.000 0.260 218 V C 0.974 177.061 176.094 -0.012 0.000 1.105 218 V CA 1.173 63.449 62.300 -0.041 0.000 1.125 218 V CB -0.765 31.011 31.823 -0.078 0.000 0.730 218 V HN 1.122 nan 8.190 nan 0.000 0.479 219 A N 1.061 123.880 122.820 -0.001 0.000 2.252 219 A HA 0.697 5.017 4.320 0.000 0.000 0.309 219 A C -1.095 176.487 177.584 -0.004 0.000 1.285 219 A CA -1.332 50.701 52.037 -0.008 0.000 0.900 219 A CB 0.802 19.791 19.000 -0.019 0.000 1.157 219 A HN 0.312 nan 8.150 nan 0.000 0.536 220 P HA -0.168 nan 4.420 nan 0.000 0.216 220 P C 0.488 177.763 177.300 -0.042 0.000 1.150 220 P CA 1.342 64.435 63.100 -0.012 0.000 0.843 220 P CB 0.288 31.982 31.700 -0.010 0.000 0.787 221 D N -1.595 118.771 120.400 -0.057 0.000 2.144 221 D HA -0.139 4.501 4.640 0.000 0.000 0.199 221 D C 1.766 177.986 176.300 -0.133 0.000 0.984 221 D CA 1.115 55.059 54.000 -0.092 0.000 0.834 221 D CB -0.617 40.129 40.800 -0.089 0.000 0.955 221 D HN 0.082 nan 8.370 nan 0.000 0.465 222 M N 0.754 120.294 119.600 -0.100 0.000 2.175 222 M HA 0.028 4.508 4.480 0.000 0.000 0.264 222 M C 1.855 178.066 176.300 -0.147 0.000 1.063 222 M CA 1.122 56.350 55.300 -0.121 0.000 1.119 222 M CB -0.370 32.234 32.600 0.006 0.000 1.377 222 M HN -0.029 nan 8.290 nan 0.000 0.415 223 A N -0.217 122.576 122.820 -0.046 0.000 1.883 223 A HA -0.202 4.118 4.320 0.000 0.000 0.217 223 A C 2.053 179.568 177.584 -0.116 0.000 1.186 223 A CA 1.710 53.732 52.037 -0.024 0.000 0.624 223 A CB -0.793 18.233 19.000 0.044 0.000 0.822 223 A HN 0.622 nan 8.150 nan 0.000 0.444 224 Q N -0.896 118.826 119.800 -0.131 0.000 2.124 224 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 224 Q C 2.150 177.978 176.000 -0.286 0.000 0.977 224 Q CA 1.916 57.623 55.803 -0.160 0.000 0.850 224 Q CB -0.411 28.248 28.738 -0.132 0.000 0.901 224 Q HN 0.807 nan 8.270 nan 0.000 0.429 225 Q N 0.237 119.785 119.800 -0.419 0.000 2.079 225 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 225 Q C 2.099 177.525 176.000 -0.957 0.000 0.974 225 Q CA 1.536 56.874 55.803 -0.775 0.000 0.840 225 Q CB -0.453 27.743 28.738 -0.902 0.000 0.898 225 Q HN 0.374 nan 8.270 nan 0.000 0.430 226 C N -0.282 118.622 119.300 -0.660 0.000 2.440 226 C HA -0.002 4.458 4.460 0.000 0.000 0.278 226 C C 2.531 177.396 174.990 -0.207 0.000 1.295 226 C CA 0.383 59.130 59.018 -0.453 0.000 1.738 226 C CB -1.123 26.219 27.740 -0.662 0.000 1.987 226 C HN 0.532 nan 8.230 nan 0.000 0.492 227 L N 1.136 122.249 121.223 -0.183 0.000 2.017 227 L HA -0.169 4.171 4.340 0.000 0.000 0.208 227 L C 2.883 179.709 176.870 -0.074 0.000 1.073 227 L CA 1.737 56.532 54.840 -0.076 0.000 0.745 227 L CB -0.740 41.289 42.059 -0.050 0.000 0.894 227 L HN 0.319 nan 8.230 nan 0.000 0.432 228 A N -0.868 121.851 122.820 -0.168 0.000 1.978 228 A HA -0.221 4.099 4.320 0.000 0.000 0.220 228 A C 1.888 179.476 177.584 0.008 0.000 1.170 228 A CA 1.316 53.275 52.037 -0.130 0.000 0.636 228 A CB -0.761 18.093 19.000 -0.244 0.000 0.810 228 A HN 0.556 nan 8.150 nan 0.000 0.448 229 W N -1.370 119.878 121.300 -0.087 0.000 2.800 229 W HA 0.303 4.963 4.660 0.000 0.000 0.249 229 W C 1.636 178.113 176.519 -0.069 0.000 1.294 229 W CA 0.770 58.062 57.345 -0.087 0.000 1.402 229 W CB -0.836 28.547 29.460 -0.128 0.000 1.126 229 W HN 0.613 nan 8.180 nan 0.000 0.652 230 G N -1.250 107.633 108.800 0.140 0.000 2.205 230 G HA2 -0.026 3.934 3.960 0.000 0.000 0.180 230 G HA3 -0.026 3.934 3.960 0.000 0.000 0.180 230 G C 0.418 175.359 174.900 0.068 0.000 1.004 230 G CA -0.367 44.785 45.100 0.086 0.000 0.670 230 G HN 0.367 nan 8.290 nan 0.000 0.496 231 A N 0.777 123.629 122.820 0.053 0.000 2.511 231 A HA 0.530 4.850 4.320 0.000 0.000 0.242 231 A C 1.151 178.781 177.584 0.077 0.000 1.069 231 A CA 1.066 53.124 52.037 0.034 0.000 0.763 231 A CB 0.170 19.162 19.000 -0.015 0.000 1.001 231 A HN 1.112 nan 8.150 nan 0.000 0.498 232 N N 0.484 119.256 118.700 0.120 0.000 2.143 232 N HA 0.115 4.855 4.740 0.000 0.000 0.222 232 N C -0.696 174.998 175.510 0.307 0.000 1.264 232 N CA -0.080 53.075 53.050 0.176 0.000 0.897 232 N CB 0.211 38.774 38.487 0.127 0.000 1.092 232 N HN 0.536 nan 8.380 nan 0.000 0.516 233 F N -0.153 119.908 119.950 0.184 0.000 2.532 233 F HA 0.747 5.275 4.527 0.000 0.000 0.365 233 F C -1.367 174.814 175.800 0.634 0.000 1.112 233 F CA -1.577 56.596 58.000 0.289 0.000 1.082 233 F CB 0.887 39.860 39.000 -0.046 0.000 1.319 233 F HN -0.275 nan 8.300 nan 0.000 0.457 234 V N 3.740 124.118 119.914 0.774 0.000 2.407 234 V HA 0.786 4.906 4.120 0.000 0.000 0.291 234 V C 0.222 176.677 176.094 0.603 0.000 1.018 234 V CA -0.873 61.776 62.300 0.580 0.000 0.842 234 V CB 1.231 33.251 31.823 0.328 0.000 0.996 234 V HN 1.042 nan 8.190 nan 0.000 0.426 235 A N 4.014 127.155 122.820 0.536 0.000 2.331 235 A HA 0.631 4.951 4.320 0.000 0.000 0.283 235 A C 0.606 178.276 177.584 0.143 0.000 1.142 235 A CA -0.004 52.137 52.037 0.173 0.000 0.812 235 A CB 1.182 20.336 19.000 0.257 0.000 1.074 235 A HN 1.536 nan 8.150 nan 0.000 0.497 236 V N 0.158 120.128 119.914 0.093 0.000 3.380 236 V HA 0.660 4.780 4.120 0.000 0.000 0.307 236 V C 0.496 176.625 176.094 0.057 0.000 1.434 236 V CA 0.482 62.845 62.300 0.105 0.000 1.075 236 V CB -0.576 31.340 31.823 0.154 0.000 0.954 236 V HN 1.601 nan 8.190 nan 0.000 0.444 237 G N -0.747 108.053 108.800 0.000 0.000 2.368 237 G HA2 0.517 4.477 3.960 0.000 0.000 0.293 237 G HA3 0.517 4.477 3.960 0.000 0.000 0.293 237 G C -1.893 172.980 174.900 -0.045 0.000 1.467 237 G CA -0.222 44.862 45.100 -0.026 0.000 0.804 237 G HN 0.306 nan 8.290 nan 0.000 0.535 238 V N 1.752 121.645 119.914 -0.036 0.000 2.409 238 V HA 0.309 4.429 4.120 0.000 0.000 0.291 238 V C 1.037 177.142 176.094 0.018 0.000 1.020 238 V CA 0.045 62.353 62.300 0.013 0.000 0.848 238 V CB 1.597 33.396 31.823 -0.039 0.000 0.990 238 V HN 1.001 nan 8.190 nan 0.000 0.430 239 D N 3.409 123.820 120.400 0.017 0.000 2.149 239 D HA -0.222 4.418 4.640 0.000 0.000 0.198 239 D C 1.740 178.068 176.300 0.047 0.000 0.990 239 D CA 2.065 56.068 54.000 0.006 0.000 0.839 239 D CB -0.260 40.520 40.800 -0.034 0.000 0.948 239 D HN 0.649 nan 8.370 nan 0.000 0.460 240 T N -1.970 112.604 114.554 0.032 0.000 2.915 240 T HA -0.029 4.321 4.350 0.000 0.000 0.269 240 T C 2.239 177.005 174.700 0.109 0.000 1.071 240 T CA 0.865 62.990 62.100 0.041 0.000 1.132 240 T CB -0.377 68.493 68.868 0.003 0.000 0.878 240 T HN 0.126 nan 8.240 nan 0.000 0.479 241 M N 0.527 120.170 119.600 0.071 0.000 2.193 241 M HA 0.201 4.681 4.480 0.000 0.000 0.265 241 M C 2.293 178.638 176.300 0.076 0.000 1.071 241 M CA 1.249 56.585 55.300 0.060 0.000 1.140 241 M CB -0.493 32.117 32.600 0.016 0.000 1.369 241 M HN 0.191 nan 8.290 nan 0.000 0.423 242 L N -1.182 120.088 121.223 0.078 0.000 2.083 242 L HA -0.233 4.107 4.340 0.000 0.000 0.209 242 L C 2.598 179.537 176.870 0.115 0.000 1.083 242 L CA 1.452 56.340 54.840 0.080 0.000 0.752 242 L CB -0.918 41.186 42.059 0.076 0.000 0.899 242 L HN 0.260 nan 8.230 nan 0.000 0.433 243 Y N 0.736 121.044 120.300 0.013 0.000 2.114 243 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 243 Y C 2.839 178.749 175.900 0.016 0.000 1.143 243 Y CA 2.020 60.130 58.100 0.017 0.000 1.135 243 Y CB -0.173 38.297 38.460 0.016 0.000 0.980 243 Y HN 0.043 nan 8.280 nan 0.000 0.499 244 S N 0.313 116.129 115.700 0.193 0.000 2.368 244 S HA -0.194 4.276 4.470 0.000 0.000 0.225 244 S C 1.498 176.094 174.600 -0.008 0.000 1.030 244 S CA 1.426 59.669 58.200 0.071 0.000 0.999 244 S CB -0.431 62.838 63.200 0.114 0.000 0.844 244 S HN 0.548 nan 8.310 nan 0.000 0.459 245 D N 1.719 122.127 120.400 0.013 0.000 2.117 245 D HA -0.003 4.637 4.640 0.000 0.000 0.197 245 D C 2.111 178.395 176.300 -0.027 0.000 0.987 245 D CA 1.224 55.222 54.000 -0.003 0.000 0.829 245 D CB -0.451 40.355 40.800 0.009 0.000 0.961 245 D HN 0.394 nan 8.370 nan 0.000 0.460 246 A N 0.285 123.079 122.820 -0.044 0.000 1.930 246 A HA -0.105 4.215 4.320 0.000 0.000 0.217 246 A C 2.164 179.691 177.584 -0.096 0.000 1.175 246 A CA 0.821 52.822 52.037 -0.060 0.000 0.627 246 A CB -0.590 18.374 19.000 -0.060 0.000 0.815 246 A HN 0.135 nan 8.150 nan 0.000 0.443 247 L N 0.158 121.276 121.223 -0.174 0.000 2.046 247 L HA -0.167 4.173 4.340 0.000 0.000 0.208 247 L C 1.912 178.740 176.870 -0.072 0.000 1.077 247 L CA 1.988 56.725 54.840 -0.172 0.000 0.747 247 L CB -0.597 41.299 42.059 -0.271 0.000 0.896 247 L HN 0.310 nan 8.230 nan 0.000 0.432 248 D N -0.979 119.391 120.400 -0.050 0.000 2.117 248 D HA -0.195 4.445 4.640 0.000 0.000 0.197 248 D C 2.270 178.567 176.300 -0.005 0.000 0.987 248 D CA 1.030 55.020 54.000 -0.017 0.000 0.829 248 D CB -0.083 40.711 40.800 -0.010 0.000 0.961 248 D HN 0.413 nan 8.370 nan 0.000 0.460 249 Q N -0.207 119.585 119.800 -0.013 0.000 2.119 249 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 249 Q C 2.170 178.173 176.000 0.005 0.000 0.972 249 Q CA 0.935 56.733 55.803 -0.010 0.000 0.847 249 Q CB 0.074 28.803 28.738 -0.014 0.000 0.903 249 Q HN -0.014 nan 8.270 nan 0.000 0.433 250 R N 0.853 121.367 120.500 0.024 0.000 2.081 250 R HA -0.140 4.200 4.340 0.000 0.000 0.235 250 R C 1.917 178.330 176.300 0.188 0.000 1.131 250 R CA 1.097 57.251 56.100 0.091 0.000 0.960 250 R CB -0.718 29.628 30.300 0.078 0.000 0.856 250 R HN 0.259 nan 8.270 nan 0.000 0.436 251 L N 0.307 121.610 121.223 0.133 0.000 2.083 251 L HA 0.078 4.418 4.340 0.000 0.000 0.209 251 L C 2.031 178.998 176.870 0.163 0.000 1.083 251 L CA 2.147 57.096 54.840 0.182 0.000 0.752 251 L CB -0.973 41.133 42.059 0.077 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.433 252 A N -0.698 122.156 122.820 0.057 0.000 2.024 252 A HA -0.227 4.093 4.320 0.000 0.000 0.220 252 A C 2.198 179.738 177.584 -0.074 0.000 1.164 252 A CA 1.941 53.978 52.037 0.000 0.000 0.643 252 A CB -0.665 18.324 19.000 -0.019 0.000 0.806 252 A HN 0.573 nan 8.150 nan 0.000 0.451 253 M N -1.917 117.580 119.600 -0.172 0.000 2.549 253 M HA -0.013 4.467 4.480 0.000 0.000 0.260 253 M C 0.460 176.305 176.300 -0.758 0.000 1.076 253 M CA 1.112 56.108 55.300 -0.505 0.000 1.090 253 M CB -0.142 32.017 32.600 -0.735 0.000 1.418 253 M HN 0.477 nan 8.290 nan 0.000 0.486 254 F N -0.794 119.149 119.950 -0.012 0.000 2.746 254 F HA 0.325 4.852 4.527 0.000 0.000 0.320 254 F C 0.731 176.526 175.800 -0.009 0.000 1.097 254 F CA -0.254 57.739 58.000 -0.010 0.000 1.195 254 F CB 0.372 39.365 39.000 -0.011 0.000 1.056 254 F HN -0.221 nan 8.300 nan 0.000 0.562 255 K N -0.807 119.645 120.400 0.086 0.000 2.175 255 K HA 0.682 5.002 4.320 0.000 0.000 0.257 255 K C -0.643 175.970 176.600 0.022 0.000 1.026 255 K CA -0.570 55.755 56.287 0.064 0.000 0.866 255 K CB 1.621 34.164 32.500 0.072 0.000 1.474 255 K HN -0.160 nan 8.250 nan 0.000 0.442 256 S N 0.000 115.712 115.700 0.020 0.000 2.498 256 S HA 0.000 4.470 4.470 0.000 0.000 0.327 256 S CA 0.000 58.205 58.200 0.009 0.000 1.107 256 S CB 0.000 63.203 63.200 0.004 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517