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 3ea7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGAAALEDE FTPFDVVRQC DATA SEQUENCE S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 G N 0.084 108.918 108.800 0.057 0.000 2.758 2 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 2 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 2 G C -1.304 173.692 174.900 0.160 0.000 1.389 2 G CA -0.295 44.854 45.100 0.082 0.000 0.845 2 G HN 1.313 nan 8.290 nan 0.000 0.572 3 F N 1.539 121.468 119.950 -0.035 0.000 3.051 3 F HA 0.607 5.133 4.527 -0.001 0.000 0.363 3 F C 0.100 175.902 175.800 0.004 0.000 1.257 3 F CA -0.915 57.049 58.000 -0.062 0.000 1.126 3 F CB 1.061 39.978 39.000 -0.139 0.000 1.476 3 F HN 0.564 nan 8.300 nan 0.000 0.576 4 R N 2.935 123.308 120.500 -0.212 0.000 2.598 4 R HA 0.326 4.666 4.340 0.000 0.000 0.279 4 R C -0.348 175.943 176.300 -0.015 0.000 0.984 4 R CA -0.997 55.075 56.100 -0.046 0.000 0.999 4 R CB 1.749 32.024 30.300 -0.043 0.000 1.114 4 R HN 0.586 nan 8.270 nan 0.000 0.493 5 K N 3.671 124.189 120.400 0.198 0.000 2.111 5 K HA 0.149 4.469 4.320 0.000 0.000 0.249 5 K C -0.159 176.423 176.600 -0.030 0.000 1.157 5 K CA 0.057 56.451 56.287 0.178 0.000 1.048 5 K CB -0.035 32.486 32.500 0.035 0.000 1.498 5 K HN 0.407 nan 8.250 nan 0.000 0.344 6 M N 2.305 121.855 119.600 -0.084 0.000 2.242 6 M HA 0.243 4.723 4.480 0.000 0.000 0.344 6 M C 0.340 176.522 176.300 -0.197 0.000 1.140 6 M CA -0.401 54.812 55.300 -0.145 0.000 1.160 6 M CB 1.256 33.733 32.600 -0.205 0.000 1.491 6 M HN 0.415 nan 8.290 nan 0.000 0.459 7 A N 2.048 124.778 122.820 -0.151 0.000 2.256 7 A HA 0.790 5.110 4.320 0.000 0.000 0.318 7 A C -0.756 176.730 177.584 -0.163 0.000 1.103 7 A CA -0.654 51.297 52.037 -0.144 0.000 0.860 7 A CB 0.458 19.429 19.000 -0.048 0.000 1.182 7 A HN 0.684 nan 8.150 nan 0.000 0.501 8 F N 0.198 120.112 119.950 -0.060 0.000 2.410 8 F HA 0.371 4.898 4.527 0.002 0.000 0.334 8 F C -1.708 174.179 175.800 0.144 0.000 1.134 8 F CA -1.393 56.637 58.000 0.051 0.000 1.227 8 F CB 0.225 39.291 39.000 0.110 0.000 1.194 8 F HN 0.271 nan 8.300 nan 0.000 0.571 9 P HA 0.012 nan 4.420 nan 0.000 0.267 9 P C 0.148 177.612 177.300 0.272 0.000 1.209 9 P CA 0.214 63.448 63.100 0.223 0.000 0.763 9 P CB 0.695 32.486 31.700 0.151 0.000 0.816 10 S N 1.538 117.374 115.700 0.226 0.000 2.558 10 S HA 0.013 4.483 4.470 0.000 0.000 0.217 10 S C 2.114 176.716 174.600 0.004 0.000 0.975 10 S CA 0.471 58.772 58.200 0.168 0.000 0.912 10 S CB -0.945 62.383 63.200 0.213 0.000 0.776 10 S HN 0.478 nan 8.310 nan 0.000 0.526 11 G N 2.611 111.431 108.800 0.032 0.000 2.556 11 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 11 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 11 G C 1.495 176.373 174.900 -0.038 0.000 1.156 11 G CA 1.139 46.242 45.100 0.006 0.000 0.766 11 G HN 0.581 nan 8.290 nan 0.000 0.583 12 K N -0.358 119.998 120.400 -0.074 0.000 2.148 12 K HA 0.029 4.349 4.320 0.000 0.000 0.204 12 K C 2.568 179.093 176.600 -0.125 0.000 1.050 12 K CA 0.992 57.220 56.287 -0.098 0.000 0.942 12 K CB -0.090 32.341 32.500 -0.114 0.000 0.724 12 K HN 0.288 nan 8.250 nan 0.000 0.446 13 V N 1.767 121.546 119.914 -0.225 0.000 2.488 13 V HA -0.160 3.960 4.120 0.000 0.000 0.246 13 V C 1.852 177.907 176.094 -0.065 0.000 1.046 13 V CA 1.438 63.630 62.300 -0.179 0.000 1.053 13 V CB -0.420 31.128 31.823 -0.459 0.000 0.679 13 V HN 0.307 nan 8.190 nan 0.000 0.458 14 E N 1.318 121.488 120.200 -0.050 0.000 2.097 14 E HA -0.219 4.131 4.350 0.000 0.000 0.196 14 E C 2.161 178.768 176.600 0.012 0.000 1.000 14 E CA 1.543 57.944 56.400 0.002 0.000 0.804 14 E CB -0.484 29.225 29.700 0.016 0.000 0.740 14 E HN 0.634 nan 8.360 nan 0.000 0.454 15 G N 0.308 109.102 108.800 -0.011 0.000 2.882 15 G HA2 -0.110 3.850 3.960 0.000 0.000 0.206 15 G HA3 -0.110 3.850 3.960 0.000 0.000 0.206 15 G C 0.940 175.822 174.900 -0.030 0.000 1.155 15 G CA 0.452 45.541 45.100 -0.018 0.000 0.800 15 G HN 0.293 nan 8.290 nan 0.000 0.524 16 C N -0.160 119.141 119.300 0.002 0.000 3.386 16 C HA 0.471 4.932 4.460 0.000 0.000 0.279 16 C C 0.276 175.329 174.990 0.105 0.000 1.508 16 C CA -1.206 57.830 59.018 0.031 0.000 1.801 16 C CB -0.849 26.859 27.740 -0.054 0.000 2.798 16 C HN 0.196 nan 8.230 nan 0.000 0.605 17 M N 2.886 122.539 119.600 0.088 0.000 2.180 17 M HA 0.567 5.047 4.480 0.000 0.000 0.358 17 M C -0.038 176.322 176.300 0.100 0.000 1.233 17 M CA 0.092 55.435 55.300 0.071 0.000 1.114 17 M CB 0.812 33.440 32.600 0.046 0.000 1.594 17 M HN 0.315 nan 8.290 nan 0.000 0.467 18 V N 1.191 121.138 119.914 0.055 0.000 3.182 18 V HA 0.647 4.767 4.120 0.000 0.000 0.308 18 V C -1.038 175.043 176.094 -0.022 0.000 1.240 18 V CA -1.052 61.256 62.300 0.014 0.000 1.063 18 V CB 2.145 33.939 31.823 -0.048 0.000 1.076 18 V HN 0.834 nan 8.190 nan 0.000 0.446 19 Q N 0.465 120.242 119.800 -0.039 0.000 2.293 19 Q HA 0.752 5.093 4.340 0.000 0.000 0.261 19 Q C -1.715 174.251 176.000 -0.057 0.000 0.960 19 Q CA -0.633 55.150 55.803 -0.033 0.000 0.882 19 Q CB 2.079 30.809 28.738 -0.012 0.000 1.275 19 Q HN 0.791 nan 8.270 nan 0.000 0.445 20 V N 3.439 123.322 119.914 -0.052 0.000 2.444 20 V HA 0.443 4.564 4.120 0.000 0.000 0.294 20 V C -0.554 175.535 176.094 -0.007 0.000 1.022 20 V CA -0.527 61.746 62.300 -0.045 0.000 0.850 20 V CB 1.953 33.727 31.823 -0.082 0.000 0.992 20 V HN 0.837 nan 8.190 nan 0.000 0.426 21 T N 3.520 118.086 114.554 0.020 0.000 2.856 21 T HA 0.527 4.878 4.350 0.000 0.000 0.283 21 T C -0.887 173.840 174.700 0.046 0.000 1.008 21 T CA -0.401 61.714 62.100 0.024 0.000 0.997 21 T CB 1.527 70.396 68.868 0.003 0.000 0.992 21 T HN 0.778 nan 8.240 nan 0.000 0.454 22 C N 2.988 122.301 119.300 0.021 0.000 2.516 22 C HA 0.729 5.189 4.460 0.000 0.000 0.338 22 C C 1.261 176.218 174.990 -0.054 0.000 1.132 22 C CA 0.862 59.852 59.018 -0.046 0.000 1.310 22 C CB -0.464 27.279 27.740 0.004 0.000 1.898 22 C HN 1.273 nan 8.230 nan 0.000 0.452 23 G N 5.354 114.101 108.800 -0.089 0.000 2.602 23 G HA2 -0.301 3.660 3.960 0.000 0.000 0.310 23 G HA3 -0.301 3.660 3.960 0.000 0.000 0.310 23 G C 0.772 175.653 174.900 -0.032 0.000 1.183 23 G CA 1.429 46.493 45.100 -0.061 0.000 0.979 23 G HN 1.850 nan 8.290 nan 0.000 0.545 24 T N -2.122 112.424 114.554 -0.013 0.000 3.129 24 T HA 0.529 4.880 4.350 0.000 0.000 0.267 24 T C 0.566 175.275 174.700 0.016 0.000 1.018 24 T CA 1.102 63.202 62.100 0.000 0.000 0.903 24 T CB 0.519 69.389 68.868 0.003 0.000 1.067 24 T HN 0.675 nan 8.240 nan 0.000 0.549 25 T N 2.861 117.427 114.554 0.020 0.000 2.799 25 T HA 0.561 4.911 4.350 0.000 0.000 0.286 25 T C -0.490 174.225 174.700 0.026 0.000 0.973 25 T CA -0.214 61.908 62.100 0.036 0.000 1.035 25 T CB 1.434 70.334 68.868 0.053 0.000 0.932 25 T HN 0.188 nan 8.240 nan 0.000 0.469 26 T N 4.460 119.032 114.554 0.030 0.000 2.879 26 T HA 0.658 5.008 4.350 0.000 0.000 0.290 26 T C -0.925 173.784 174.700 0.014 0.000 0.993 26 T CA -0.716 61.395 62.100 0.019 0.000 0.975 26 T CB 0.813 69.698 68.868 0.028 0.000 0.981 26 T HN 0.465 nan 8.240 nan 0.000 0.439 27 L N 0.843 122.051 121.223 -0.025 0.000 2.389 27 L HA 0.742 5.083 4.340 0.000 0.000 0.249 27 L C -0.401 176.430 176.870 -0.065 0.000 1.083 27 L CA -1.212 53.599 54.840 -0.049 0.000 0.876 27 L CB 0.677 42.662 42.059 -0.125 0.000 1.489 27 L HN 0.292 nan 8.230 nan 0.000 0.412 28 N N -0.431 118.220 118.700 -0.081 0.000 2.445 28 N HA 0.672 5.412 4.740 0.000 0.000 0.264 28 N C -0.390 175.056 175.510 -0.107 0.000 1.227 28 N CA 0.207 53.211 53.050 -0.077 0.000 0.963 28 N CB 1.532 39.975 38.487 -0.072 0.000 1.188 28 N HN 0.984 nan 8.380 nan 0.000 0.491 29 G N -0.301 108.450 108.800 -0.081 0.000 2.690 29 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 29 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 29 G C -1.460 173.417 174.900 -0.038 0.000 1.403 29 G CA -0.537 44.513 45.100 -0.084 0.000 0.864 29 G HN 0.352 nan 8.290 nan 0.000 0.480 30 L N 0.918 122.130 121.223 -0.018 0.000 2.287 30 L HA 0.465 4.805 4.340 0.000 0.000 0.287 30 L C -1.231 175.736 176.870 0.163 0.000 1.022 30 L CA -0.833 53.996 54.840 -0.019 0.000 0.814 30 L CB 1.528 43.453 42.059 -0.224 0.000 1.217 30 L HN 0.667 nan 8.230 nan 0.000 0.420 31 W N 7.939 129.191 121.300 -0.080 0.000 2.322 31 W HA 0.491 5.151 4.660 0.001 0.000 0.321 31 W C -1.679 174.796 176.519 -0.073 0.000 0.991 31 W CA -1.151 56.161 57.345 -0.055 0.000 1.448 31 W CB 0.388 29.814 29.460 -0.056 0.000 1.239 31 W HN 0.208 nan 8.180 nan 0.000 0.399 32 L N 7.892 129.146 121.223 0.051 0.000 2.325 32 L HA 0.345 4.685 4.340 0.000 0.000 0.281 32 L C 0.502 177.338 176.870 -0.056 0.000 1.004 32 L CA -0.770 53.956 54.840 -0.190 0.000 0.823 32 L CB 1.323 43.117 42.059 -0.443 0.000 1.236 32 L HN 0.349 nan 8.230 nan 0.000 0.415 33 D N 1.807 122.110 120.400 -0.162 0.000 3.528 33 D HA -0.279 4.362 4.640 0.000 0.000 0.163 33 D C 0.434 176.795 176.300 0.102 0.000 1.069 33 D CA 1.867 55.840 54.000 -0.044 0.000 1.082 33 D CB -0.260 40.572 40.800 0.054 0.000 0.538 33 D HN 0.934 nan 8.370 nan 0.000 0.579 34 D N 0.841 121.330 120.400 0.147 0.000 2.460 34 D HA 0.109 4.749 4.640 0.000 0.000 0.229 34 D C -0.313 176.074 176.300 0.145 0.000 1.170 34 D CA 0.239 54.359 54.000 0.200 0.000 0.827 34 D CB -0.094 40.772 40.800 0.111 0.000 0.973 34 D HN 0.123 nan 8.370 nan 0.000 0.496 35 T N -0.248 114.403 114.554 0.162 0.000 2.886 35 T HA 0.401 4.752 4.350 0.000 0.000 0.292 35 T C -0.785 173.891 174.700 -0.039 0.000 1.012 35 T CA -0.557 61.517 62.100 -0.043 0.000 0.982 35 T CB 2.577 71.334 68.868 -0.185 0.000 1.018 35 T HN -0.148 nan 8.240 nan 0.000 0.451 36 V N 3.923 123.698 119.914 -0.231 0.000 2.409 36 V HA 0.448 4.568 4.120 0.000 0.000 0.291 36 V C -1.249 174.647 176.094 -0.329 0.000 1.020 36 V CA -0.824 61.368 62.300 -0.179 0.000 0.848 36 V CB 0.824 32.521 31.823 -0.210 0.000 0.990 36 V HN 0.824 nan 8.190 nan 0.000 0.430 37 Y N 4.164 124.397 120.300 -0.112 0.000 2.330 37 Y HA 0.656 5.206 4.550 0.000 0.000 0.336 37 Y C 0.537 176.311 175.900 -0.210 0.000 1.036 37 Y CA -0.550 57.452 58.100 -0.165 0.000 1.125 37 Y CB 1.585 39.933 38.460 -0.186 0.000 1.194 37 Y HN 0.840 nan 8.280 nan 0.000 0.469 38 C N 1.778 121.014 119.300 -0.107 0.000 3.318 38 C HA 0.698 5.158 4.460 0.000 0.000 0.322 38 C C -3.049 171.781 174.990 -0.267 0.000 1.398 38 C CA -2.891 56.005 59.018 -0.203 0.000 1.339 38 C CB 1.749 29.361 27.740 -0.212 0.000 1.668 38 C HN 0.503 nan 8.230 nan 0.000 0.462 39 P HA 0.239 nan 4.420 nan 0.000 0.268 39 P C 0.757 177.858 177.300 -0.332 0.000 1.204 39 P CA 0.028 62.807 63.100 -0.536 0.000 0.768 39 P CB 0.428 31.557 31.700 -0.951 0.000 0.842 40 R N 3.882 124.270 120.500 -0.187 0.000 2.241 40 R HA -0.179 4.162 4.340 0.000 0.000 0.224 40 R C 1.517 177.822 176.300 0.009 0.000 1.101 40 R CA 1.347 57.367 56.100 -0.133 0.000 0.995 40 R CB -0.960 29.203 30.300 -0.228 0.000 0.870 40 R HN 0.624 nan 8.270 nan 0.000 0.463 41 H N 0.159 119.245 119.070 0.026 0.000 2.553 41 H HA 0.064 4.620 4.556 0.000 0.000 0.269 41 H C 1.440 176.857 175.328 0.149 0.000 1.011 41 H CA 0.549 56.745 56.048 0.246 0.000 1.150 41 H CB 0.199 30.110 29.762 0.249 0.000 1.339 41 H HN 0.153 nan 8.280 nan 0.000 0.604 42 V N 2.336 122.166 119.914 -0.141 0.000 3.078 42 V HA -0.139 3.981 4.120 0.000 0.000 0.265 42 V C 1.977 178.129 176.094 0.096 0.000 1.122 42 V CA 1.223 63.488 62.300 -0.059 0.000 1.141 42 V CB -0.736 31.037 31.823 -0.084 0.000 0.735 42 V HN 0.642 nan 8.190 nan 0.000 0.498 43 I N -2.609 118.065 120.570 0.172 0.000 3.855 43 I HA 0.300 4.470 4.170 0.000 0.000 0.327 43 I C 0.338 176.530 176.117 0.126 0.000 1.359 43 I CA -0.407 60.989 61.300 0.160 0.000 1.142 43 I CB -0.680 37.449 38.000 0.215 0.000 1.041 43 I HN 0.141 nan 8.210 nan 0.000 0.403 44 C N 0.193 119.584 119.300 0.152 0.000 2.470 44 C HA 0.816 5.276 4.460 0.000 0.000 0.341 44 C C 0.376 175.412 174.990 0.078 0.000 1.190 44 C CA -0.241 58.838 59.018 0.102 0.000 1.904 44 C CB 1.610 29.434 27.740 0.140 0.000 2.354 44 C HN 0.542 nan 8.230 nan 0.000 0.509 45 T N 0.144 114.721 114.554 0.037 0.000 3.291 45 T HA 0.529 4.879 4.350 0.000 0.000 0.344 45 T C 0.194 174.902 174.700 0.012 0.000 1.293 45 T CA 1.128 63.245 62.100 0.030 0.000 1.108 45 T CB 0.945 69.823 68.868 0.017 0.000 1.231 45 T HN 2.150 nan 8.240 nan 0.000 0.474 46 A N 4.461 127.290 122.820 0.016 0.000 5.110 46 A HA -0.274 4.046 4.320 0.000 0.000 0.349 46 A C 1.793 179.375 177.584 -0.003 0.000 1.690 46 A CA 2.297 54.338 52.037 0.007 0.000 0.696 46 A CB -2.073 16.929 19.000 0.003 0.000 1.479 46 A HN 0.869 nan 8.150 nan 0.000 0.403 47 E N 0.226 120.420 120.200 -0.010 0.000 2.045 47 E HA -0.284 4.066 4.350 0.000 0.000 0.212 47 E C 1.562 178.144 176.600 -0.031 0.000 1.039 47 E CA 1.839 58.228 56.400 -0.019 0.000 0.860 47 E CB -0.885 28.802 29.700 -0.022 0.000 0.776 47 E HN 0.758 nan 8.360 nan 0.000 0.467 48 D N 0.570 120.945 120.400 -0.041 0.000 2.412 48 D HA -0.249 4.391 4.640 0.000 0.000 0.191 48 D C 1.859 178.112 176.300 -0.078 0.000 1.019 48 D CA 1.523 55.477 54.000 -0.076 0.000 0.866 48 D CB -0.546 40.210 40.800 -0.073 0.000 0.966 48 D HN 0.151 nan 8.370 nan 0.000 0.459 49 M N 0.399 119.977 119.600 -0.037 0.000 2.192 49 M HA -0.110 4.370 4.480 0.000 0.000 0.259 49 M C 1.219 177.504 176.300 -0.025 0.000 1.071 49 M CA 0.647 55.934 55.300 -0.022 0.000 1.082 49 M CB -1.351 31.246 32.600 -0.004 0.000 1.373 49 M HN 0.106 nan 8.290 nan 0.000 0.408 50 L N 1.611 122.819 121.223 -0.026 0.000 2.363 50 L HA 0.333 4.673 4.340 0.000 0.000 0.286 50 L C 0.665 177.515 176.870 -0.033 0.000 1.106 50 L CA -0.033 54.794 54.840 -0.022 0.000 0.859 50 L CB -1.546 40.504 42.059 -0.015 0.000 1.223 50 L HN 0.652 nan 8.230 nan 0.000 0.446 51 N N 1.813 120.495 118.700 -0.030 0.000 2.586 51 N HA -0.108 4.632 4.740 0.000 0.000 0.282 51 N C -2.510 172.954 175.510 -0.076 0.000 1.171 51 N CA 0.733 53.760 53.050 -0.038 0.000 0.733 51 N CB -0.511 37.961 38.487 -0.026 0.000 0.910 51 N HN 0.665 nan 8.380 nan 0.000 0.548 52 P HA 0.380 nan 4.420 nan 0.000 0.287 52 P C -0.861 176.301 177.300 -0.229 0.000 1.296 52 P CA -0.538 62.409 63.100 -0.255 0.000 0.811 52 P CB 0.714 32.092 31.700 -0.537 0.000 1.211 53 N N -0.177 118.378 118.700 -0.242 0.000 2.727 53 N HA 0.131 4.872 4.740 0.000 0.000 0.252 53 N C 0.008 175.471 175.510 -0.078 0.000 1.283 53 N CA -0.296 52.689 53.050 -0.108 0.000 0.782 53 N CB -0.098 38.363 38.487 -0.043 0.000 1.199 53 N HN 0.228 nan 8.380 nan 0.000 0.520 54 Y N 0.394 120.724 120.300 0.050 0.000 2.538 54 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 54 Y C 2.027 177.961 175.900 0.057 0.000 1.157 54 Y CA 0.927 59.065 58.100 0.062 0.000 1.338 54 Y CB 0.261 38.767 38.460 0.075 0.000 0.970 54 Y HN 0.497 nan 8.280 nan 0.000 0.564 55 E N 0.530 120.825 120.200 0.159 0.000 2.033 55 E HA -0.120 4.230 4.350 0.000 0.000 0.189 55 E C 2.246 178.893 176.600 0.079 0.000 0.979 55 E CA 1.606 58.072 56.400 0.109 0.000 0.802 55 E CB -0.454 29.293 29.700 0.078 0.000 0.763 55 E HN 0.498 nan 8.360 nan 0.000 0.449 56 D N 0.246 120.676 120.400 0.049 0.000 2.178 56 D HA -0.077 4.563 4.640 0.000 0.000 0.202 56 D C 2.088 178.408 176.300 0.034 0.000 0.974 56 D CA 1.252 55.270 54.000 0.031 0.000 0.841 56 D CB -0.597 40.209 40.800 0.009 0.000 0.953 56 D HN 0.156 nan 8.370 nan 0.000 0.478 57 L N -1.006 120.237 121.223 0.034 0.000 2.012 57 L HA -0.077 4.263 4.340 0.000 0.000 0.210 57 L C 2.758 179.676 176.870 0.080 0.000 1.073 57 L CA 0.982 55.844 54.840 0.037 0.000 0.748 57 L CB -0.251 41.822 42.059 0.024 0.000 0.891 57 L HN 0.275 nan 8.230 nan 0.000 0.431 58 L N -0.113 121.189 121.223 0.132 0.000 2.072 58 L HA -0.128 4.213 4.340 0.000 0.000 0.205 58 L C 2.315 179.278 176.870 0.155 0.000 1.079 58 L CA 1.464 56.410 54.840 0.177 0.000 0.752 58 L CB -0.308 41.883 42.059 0.219 0.000 0.906 58 L HN 0.090 nan 8.230 nan 0.000 0.436 59 I N -0.479 120.160 120.570 0.114 0.000 2.315 59 I HA -0.327 3.844 4.170 0.000 0.000 0.251 59 I C 1.569 177.730 176.117 0.073 0.000 1.125 59 I CA 1.192 62.548 61.300 0.095 0.000 1.392 59 I CB -0.514 37.522 38.000 0.060 0.000 1.065 59 I HN 0.271 nan 8.210 nan 0.000 0.424 60 R N 1.245 121.773 120.500 0.047 0.000 2.423 60 R HA 0.145 4.485 4.340 0.000 0.000 0.248 60 R C 0.342 176.627 176.300 -0.024 0.000 1.019 60 R CA 0.048 56.154 56.100 0.009 0.000 1.119 60 R CB -0.232 30.066 30.300 -0.004 0.000 1.176 60 R HN 0.224 nan 8.270 nan 0.000 0.526 61 K N 0.442 120.836 120.400 -0.010 0.000 2.426 61 K HA 0.571 4.891 4.320 0.000 0.000 0.251 61 K C -0.542 175.984 176.600 -0.123 0.000 0.941 61 K CA -0.794 55.416 56.287 -0.127 0.000 0.808 61 K CB 1.781 34.166 32.500 -0.193 0.000 1.265 61 K HN 0.081 nan 8.250 nan 0.000 0.432 62 S N 0.397 115.962 115.700 -0.225 0.000 2.689 62 S HA 0.383 4.853 4.470 0.000 0.000 0.306 62 S C 0.750 175.204 174.600 -0.244 0.000 1.104 62 S CA -0.888 57.221 58.200 -0.151 0.000 0.973 62 S CB 1.407 64.564 63.200 -0.072 0.000 1.121 62 S HN 0.660 nan 8.310 nan 0.000 0.523 63 N N 1.944 120.606 118.700 -0.063 0.000 2.037 63 N HA -0.246 4.494 4.740 0.000 0.000 0.196 63 N C 2.049 177.574 175.510 0.025 0.000 1.034 63 N CA 2.183 55.273 53.050 0.066 0.000 0.861 63 N CB -1.576 36.974 38.487 0.104 0.000 1.039 63 N HN 0.922 nan 8.380 nan 0.000 0.427 64 H N -0.228 118.813 119.070 -0.048 0.000 2.518 64 H HA 0.066 4.623 4.556 0.000 0.000 0.294 64 H C 2.219 177.444 175.328 -0.171 0.000 1.083 64 H CA 1.653 57.653 56.048 -0.080 0.000 1.264 64 H CB -0.857 28.862 29.762 -0.072 0.000 1.370 64 H HN 0.318 nan 8.280 nan 0.000 0.560 65 S N -0.677 114.812 115.700 -0.352 0.000 2.603 65 S HA 0.213 4.683 4.470 0.000 0.000 0.220 65 S C -0.481 173.679 174.600 -0.734 0.000 0.967 65 S CA -0.048 57.793 58.200 -0.599 0.000 0.920 65 S CB -0.080 62.607 63.200 -0.856 0.000 0.773 65 S HN 0.556 nan 8.310 nan 0.000 0.529 66 F N 1.521 121.397 119.950 -0.122 0.000 2.427 66 F HA 0.514 5.041 4.527 0.000 0.000 0.348 66 F C -0.435 175.303 175.800 -0.103 0.000 1.125 66 F CA -1.398 56.534 58.000 -0.114 0.000 0.989 66 F CB 1.086 40.007 39.000 -0.132 0.000 1.165 66 F HN -0.088 nan 8.300 nan 0.000 0.442 67 L N 5.436 126.692 121.223 0.056 0.000 2.255 67 L HA 0.651 4.991 4.340 0.000 0.000 0.289 67 L C -0.960 175.901 176.870 -0.015 0.000 1.046 67 L CA -0.397 54.444 54.840 0.001 0.000 0.816 67 L CB 0.660 42.707 42.059 -0.020 0.000 1.197 67 L HN 0.378 nan 8.230 nan 0.000 0.427 68 V N 5.624 125.503 119.914 -0.057 0.000 2.495 68 V HA 0.550 4.670 4.120 0.000 0.000 0.298 68 V C -0.393 175.614 176.094 -0.146 0.000 1.031 68 V CA -0.534 61.695 62.300 -0.118 0.000 0.871 68 V CB 1.691 33.404 31.823 -0.184 0.000 0.988 68 V HN 0.774 nan 8.190 nan 0.000 0.432 69 Q N 2.679 122.396 119.800 -0.137 0.000 2.285 69 Q HA 0.692 5.032 4.340 0.000 0.000 0.269 69 Q C -0.613 175.317 176.000 -0.117 0.000 1.030 69 Q CA -0.513 55.218 55.803 -0.120 0.000 0.788 69 Q CB 2.415 31.116 28.738 -0.061 0.000 1.266 69 Q HN 0.903 nan 8.270 nan 0.000 0.438 70 A N 2.476 125.215 122.820 -0.136 0.000 2.415 70 A HA 0.684 5.004 4.320 0.000 0.000 0.309 70 A C 0.851 178.444 177.584 0.016 0.000 1.356 70 A CA 0.628 52.649 52.037 -0.027 0.000 0.998 70 A CB -0.602 18.416 19.000 0.031 0.000 1.145 70 A HN 0.943 nan 8.150 nan 0.000 0.545 71 G N 3.233 112.050 108.800 0.028 0.000 2.566 71 G HA2 -0.378 3.583 3.960 0.000 0.000 0.280 71 G HA3 -0.378 3.583 3.960 0.000 0.000 0.280 71 G C 0.777 175.683 174.900 0.010 0.000 1.225 71 G CA 0.462 45.580 45.100 0.029 0.000 0.966 71 G HN 1.434 nan 8.290 nan 0.000 0.560 72 N N 0.117 118.825 118.700 0.013 0.000 2.550 72 N HA 0.049 4.789 4.740 0.000 0.000 0.186 72 N C 0.878 176.384 175.510 -0.007 0.000 1.110 72 N CA 1.405 54.458 53.050 0.004 0.000 0.912 72 N CB -0.237 38.255 38.487 0.009 0.000 0.968 72 N HN 0.733 nan 8.380 nan 0.000 0.448 73 V N 1.433 121.340 119.914 -0.011 0.000 2.432 73 V HA 0.139 4.259 4.120 0.000 0.000 0.275 73 V C 0.439 176.499 176.094 -0.057 0.000 1.043 73 V CA -0.918 61.368 62.300 -0.023 0.000 0.925 73 V CB 1.105 32.923 31.823 -0.008 0.000 0.985 73 V HN 0.267 nan 8.190 nan 0.000 0.466 74 Q N 4.654 124.420 119.800 -0.057 0.000 2.314 74 Q HA 0.482 4.822 4.340 0.000 0.000 0.258 74 Q C -1.292 174.641 176.000 -0.111 0.000 0.954 74 Q CA -0.329 55.426 55.803 -0.080 0.000 0.890 74 Q CB 0.921 29.626 28.738 -0.056 0.000 1.210 74 Q HN 0.721 nan 8.270 nan 0.000 0.410 75 L N 4.042 125.163 121.223 -0.169 0.000 2.307 75 L HA 0.488 4.828 4.340 0.000 0.000 0.284 75 L C 0.168 176.948 176.870 -0.150 0.000 1.023 75 L CA -0.729 53.984 54.840 -0.212 0.000 0.810 75 L CB 1.508 43.316 42.059 -0.419 0.000 1.231 75 L HN 0.671 nan 8.230 nan 0.000 0.423 76 R N 2.638 123.077 120.500 -0.102 0.000 2.291 76 R HA 0.184 4.525 4.340 0.000 0.000 0.333 76 R C -0.501 175.760 176.300 -0.063 0.000 1.082 76 R CA -0.279 55.783 56.100 -0.062 0.000 0.948 76 R CB 0.886 31.165 30.300 -0.035 0.000 1.009 76 R HN 0.466 nan 8.270 nan 0.000 0.460 77 V N 7.839 127.723 119.914 -0.051 0.000 2.427 77 V HA 0.142 4.263 4.120 0.000 0.000 0.268 77 V C 0.808 176.906 176.094 0.006 0.000 1.046 77 V CA 0.010 62.288 62.300 -0.036 0.000 0.970 77 V CB 0.610 32.418 31.823 -0.024 0.000 1.001 77 V HN 0.829 nan 8.190 nan 0.000 0.476 78 I N 4.495 125.069 120.570 0.005 0.000 3.927 78 I HA 0.758 4.928 4.170 0.000 0.000 0.332 78 I C 0.441 176.584 176.117 0.043 0.000 1.485 78 I CA 0.110 61.425 61.300 0.025 0.000 1.131 78 I CB 0.069 38.075 38.000 0.011 0.000 1.092 78 I HN 0.747 nan 8.210 nan 0.000 0.410 79 G N 1.866 110.704 108.800 0.063 0.000 2.473 79 G HA2 0.450 4.410 3.960 0.000 0.000 0.298 79 G HA3 0.450 4.410 3.960 0.000 0.000 0.298 79 G C -1.684 173.276 174.900 0.099 0.000 1.575 79 G CA -0.517 44.629 45.100 0.075 0.000 0.846 79 G HN 0.511 nan 8.290 nan 0.000 0.585 80 H N -1.331 117.700 119.070 -0.065 0.000 3.012 80 H HA 0.871 5.427 4.556 0.000 0.000 0.367 80 H C -0.736 174.542 175.328 -0.083 0.000 1.211 80 H CA -0.586 55.386 56.048 -0.127 0.000 1.139 80 H CB 1.679 31.362 29.762 -0.132 0.000 1.838 80 H HN 1.217 nan 8.280 nan 0.000 0.550 81 S N 2.088 117.707 115.700 -0.134 0.000 2.565 81 S HA 0.465 4.935 4.470 0.000 0.000 0.269 81 S C -0.729 173.830 174.600 -0.070 0.000 1.153 81 S CA -1.097 57.023 58.200 -0.134 0.000 0.835 81 S CB 2.339 65.464 63.200 -0.125 0.000 1.122 81 S HN 0.790 nan 8.310 nan 0.000 0.462 82 M N 1.950 121.527 119.600 -0.037 0.000 2.300 82 M HA 0.488 4.968 4.480 0.000 0.000 0.348 82 M C -0.956 175.327 176.300 -0.027 0.000 1.151 82 M CA -0.192 55.093 55.300 -0.024 0.000 1.046 82 M CB 1.533 34.141 32.600 0.013 0.000 1.647 82 M HN 0.875 nan 8.290 nan 0.000 0.451 83 Q N 5.118 124.899 119.800 -0.033 0.000 2.394 83 Q HA 0.298 4.638 4.340 0.000 0.000 0.261 83 Q C -0.560 175.415 176.000 -0.042 0.000 1.023 83 Q CA -0.506 55.284 55.803 -0.022 0.000 0.720 83 Q CB 0.681 29.422 28.738 0.004 0.000 1.241 83 Q HN 1.080 nan 8.270 nan 0.000 0.483 84 N N 1.348 120.024 118.700 -0.039 0.000 1.241 84 N HA -0.285 4.455 4.740 0.000 0.000 0.135 84 N C 0.101 175.564 175.510 -0.078 0.000 0.723 84 N CA 1.890 54.909 53.050 -0.052 0.000 0.950 84 N CB -1.227 37.217 38.487 -0.072 0.000 1.215 84 N HN 0.715 nan 8.380 nan 0.000 0.520 85 C N 1.704 120.940 119.300 -0.107 0.000 2.559 85 C HA 0.448 4.909 4.460 0.000 0.000 0.300 85 C C 1.063 176.022 174.990 -0.051 0.000 1.288 85 C CA -0.461 58.487 59.018 -0.116 0.000 1.699 85 C CB -1.675 26.001 27.740 -0.106 0.000 1.819 85 C HN 0.169 nan 8.230 nan 0.000 0.600 86 L N 0.408 121.585 121.223 -0.076 0.000 2.332 86 L HA 0.593 4.934 4.340 0.000 0.000 0.269 86 L C -0.293 176.523 176.870 -0.089 0.000 1.016 86 L CA -0.554 54.247 54.840 -0.066 0.000 0.809 86 L CB 1.386 43.418 42.059 -0.045 0.000 1.280 86 L HN 0.085 nan 8.230 nan 0.000 0.447 87 L N 1.507 122.657 121.223 -0.121 0.000 2.346 87 L HA 0.515 4.855 4.340 0.000 0.000 0.276 87 L C -0.836 175.911 176.870 -0.206 0.000 1.006 87 L CA -0.608 54.138 54.840 -0.157 0.000 0.817 87 L CB 1.807 43.742 42.059 -0.207 0.000 1.272 87 L HN 0.603 nan 8.230 nan 0.000 0.421 88 R N 5.163 125.532 120.500 -0.219 0.000 2.445 88 R HA 0.676 5.016 4.340 0.000 0.000 0.308 88 R C -1.462 174.664 176.300 -0.291 0.000 0.961 88 R CA -0.530 55.378 56.100 -0.319 0.000 0.862 88 R CB 1.736 31.863 30.300 -0.287 0.000 1.144 88 R HN 0.471 nan 8.270 nan 0.000 0.447 89 L N 2.626 123.651 121.223 -0.331 0.000 2.372 89 L HA 0.469 4.809 4.340 0.000 0.000 0.274 89 L C -0.260 176.491 176.870 -0.197 0.000 0.988 89 L CA -0.774 53.908 54.840 -0.263 0.000 0.833 89 L CB 1.848 43.698 42.059 -0.348 0.000 1.236 89 L HN 0.455 nan 8.230 nan 0.000 0.410 90 K N 3.141 123.469 120.400 -0.120 0.000 2.298 90 K HA 0.556 4.876 4.320 0.000 0.000 0.280 90 K C -0.510 176.052 176.600 -0.063 0.000 1.032 90 K CA -0.505 55.736 56.287 -0.077 0.000 0.958 90 K CB 1.194 33.668 32.500 -0.044 0.000 0.978 90 K HN 0.476 nan 8.250 nan 0.000 0.472 91 V N 0.597 120.483 119.914 -0.046 0.000 3.019 91 V HA 0.332 4.452 4.120 0.000 0.000 0.317 91 V C 0.420 176.516 176.094 0.004 0.000 1.094 91 V CA -0.573 61.694 62.300 -0.056 0.000 1.000 91 V CB 1.725 33.457 31.823 -0.151 0.000 1.060 91 V HN 0.953 nan 8.190 nan 0.000 0.443 92 D N -0.044 120.354 120.400 -0.002 0.000 2.348 92 D HA 0.034 4.674 4.640 0.000 0.000 0.211 92 D C 0.595 176.933 176.300 0.064 0.000 0.998 92 D CA 0.501 54.516 54.000 0.025 0.000 0.873 92 D CB -0.108 40.698 40.800 0.010 0.000 0.925 92 D HN 0.690 nan 8.370 nan 0.000 0.524 93 T N -0.269 114.349 114.554 0.107 0.000 2.855 93 T HA 0.420 4.771 4.350 0.000 0.000 0.281 93 T C -0.199 174.702 174.700 0.335 0.000 1.007 93 T CA -0.741 61.481 62.100 0.203 0.000 1.009 93 T CB 1.999 71.024 68.868 0.263 0.000 0.983 93 T HN -0.087 nan 8.240 nan 0.000 0.455 94 S N 1.579 117.412 115.700 0.222 0.000 2.617 94 S HA 0.304 4.774 4.470 0.000 0.000 0.269 94 S C 0.151 174.762 174.600 0.018 0.000 1.292 94 S CA -0.661 57.624 58.200 0.141 0.000 1.010 94 S CB 0.212 63.436 63.200 0.041 0.000 0.944 94 S HN 0.682 nan 8.310 nan 0.000 0.536 95 N N 2.428 120.881 118.700 -0.412 0.000 2.439 95 N HA 0.389 5.129 4.740 0.000 0.000 0.249 95 N C -2.073 173.136 175.510 -0.502 0.000 1.003 95 N CA -2.181 50.262 53.050 -1.011 0.000 0.942 95 N CB 1.457 38.739 38.487 -2.007 0.000 1.115 95 N HN 0.201 nan 8.380 nan 0.000 0.505 96 P HA -0.009 nan 4.420 nan 0.000 0.221 96 P C 0.310 177.505 177.300 -0.175 0.000 1.150 96 P CA 1.152 64.145 63.100 -0.179 0.000 0.800 96 P CB 0.371 32.008 31.700 -0.105 0.000 0.787 97 K N -1.155 119.103 120.400 -0.237 0.000 2.444 97 K HA 0.093 4.413 4.320 0.000 0.000 0.193 97 K C 0.156 176.650 176.600 -0.176 0.000 1.024 97 K CA 0.174 56.358 56.287 -0.172 0.000 1.077 97 K CB -0.375 32.035 32.500 -0.149 0.000 0.833 97 K HN 0.073 nan 8.250 nan 0.000 0.517 98 T N 4.462 118.874 114.554 -0.237 0.000 2.792 98 T HA 0.030 4.380 4.350 0.000 0.000 0.286 98 T C -1.908 172.757 174.700 -0.060 0.000 0.970 98 T CA -0.767 61.222 62.100 -0.184 0.000 1.187 98 T CB 0.451 69.196 68.868 -0.205 0.000 0.915 98 T HN 0.175 nan 8.240 nan 0.000 0.529 99 P HA 0.412 nan 4.420 nan 0.000 0.281 99 P C -0.611 176.776 177.300 0.145 0.000 1.281 99 P CA -0.966 62.158 63.100 0.041 0.000 0.811 99 P CB 0.929 32.636 31.700 0.012 0.000 1.154 100 K N 0.556 121.010 120.400 0.089 0.000 2.436 100 K HA 0.142 4.463 4.320 0.000 0.000 0.282 100 K C -0.144 176.531 176.600 0.125 0.000 1.044 100 K CA 0.737 57.069 56.287 0.075 0.000 1.028 100 K CB -0.765 31.748 32.500 0.023 0.000 0.919 100 K HN 0.459 nan 8.250 nan 0.000 0.474 101 Y N 0.133 120.404 120.300 -0.048 0.000 2.644 101 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 101 Y C -1.250 174.610 175.900 -0.067 0.000 1.119 101 Y CA -1.421 56.651 58.100 -0.046 0.000 1.060 101 Y CB 1.556 40.080 38.460 0.108 0.000 1.294 101 Y HN 0.418 nan 8.280 nan 0.000 0.472 102 K N 1.209 121.602 120.400 -0.012 0.000 2.568 102 K HA 0.446 4.767 4.320 0.000 0.000 0.273 102 K C -2.136 174.622 176.600 0.264 0.000 0.951 102 K CA -0.764 55.448 56.287 -0.125 0.000 0.854 102 K CB 2.042 34.460 32.500 -0.135 0.000 1.424 102 K HN 0.748 nan 8.250 nan 0.000 0.427 103 F N 1.995 122.004 119.950 0.099 0.000 2.411 103 F HA 0.340 4.867 4.527 -0.000 0.000 0.355 103 F C 0.429 176.255 175.800 0.044 0.000 1.117 103 F CA -1.095 56.964 58.000 0.098 0.000 1.139 103 F CB 1.886 40.908 39.000 0.036 0.000 1.120 103 F HN 0.287 nan 8.300 nan 0.000 0.493 104 V N 1.826 121.883 119.914 0.237 0.000 2.823 104 V HA 0.583 4.703 4.120 0.000 0.000 0.312 104 V C -0.719 175.454 176.094 0.131 0.000 1.072 104 V CA -1.257 61.125 62.300 0.137 0.000 0.937 104 V CB 1.947 33.825 31.823 0.091 0.000 1.013 104 V HN 0.811 nan 8.190 nan 0.000 0.430 105 R N 3.675 124.246 120.500 0.118 0.000 2.204 105 R HA 0.646 4.986 4.340 0.000 0.000 0.341 105 R C 0.036 176.473 176.300 0.228 0.000 1.035 105 R CA -0.552 55.657 56.100 0.183 0.000 0.887 105 R CB 0.716 31.060 30.300 0.074 0.000 1.114 105 R HN 0.941 nan 8.270 nan 0.000 0.473 106 I N 0.153 120.892 120.570 0.282 0.000 3.276 106 I HA 0.257 4.427 4.170 0.000 0.000 0.306 106 I C -0.407 175.823 176.117 0.190 0.000 1.060 106 I CA -0.695 60.699 61.300 0.157 0.000 1.133 106 I CB 0.820 38.858 38.000 0.062 0.000 1.473 106 I HN 0.462 nan 8.210 nan 0.000 0.649 107 Q N 0.534 120.401 119.800 0.112 0.000 2.377 107 Q HA 0.505 4.845 4.340 0.000 0.000 0.271 107 Q C -2.622 173.411 176.000 0.055 0.000 1.077 107 Q CA -2.141 53.730 55.803 0.114 0.000 0.820 107 Q CB 1.374 30.170 28.738 0.097 0.000 1.347 107 Q HN 0.395 nan 8.270 nan 0.000 0.444 108 P HA -0.071 nan 4.420 nan 0.000 0.264 108 P C 0.743 178.030 177.300 -0.021 0.000 1.179 108 P CA 1.478 64.555 63.100 -0.038 0.000 0.763 108 P CB 0.290 31.904 31.700 -0.144 0.000 0.806 109 G N 1.000 109.781 108.800 -0.032 0.000 2.279 109 G HA2 -0.208 3.752 3.960 0.000 0.000 0.223 109 G HA3 -0.208 3.752 3.960 0.000 0.000 0.223 109 G C 0.142 175.042 174.900 -0.000 0.000 1.015 109 G CA -0.357 44.730 45.100 -0.022 0.000 0.621 109 G HN 0.582 nan 8.290 nan 0.000 0.506 110 Q N 1.181 120.996 119.800 0.025 0.000 2.382 110 Q HA 0.519 4.860 4.340 0.000 0.000 0.229 110 Q C 0.410 176.439 176.000 0.047 0.000 1.006 110 Q CA 0.745 56.583 55.803 0.058 0.000 0.916 110 Q CB 0.834 29.621 28.738 0.082 0.000 1.235 110 Q HN 0.555 nan 8.270 nan 0.000 0.512 111 T N -1.280 113.313 114.554 0.064 0.000 2.932 111 T HA 0.790 5.141 4.350 0.000 0.000 0.289 111 T C -0.561 174.194 174.700 0.093 0.000 1.039 111 T CA -0.779 61.291 62.100 -0.050 0.000 1.024 111 T CB 0.859 69.671 68.868 -0.093 0.000 1.090 111 T HN 0.545 nan 8.240 nan 0.000 0.496 112 F N -2.020 117.865 119.950 -0.108 0.000 2.741 112 F HA 0.785 5.312 4.527 0.000 0.000 0.313 112 F C -0.978 174.660 175.800 -0.271 0.000 1.153 112 F CA -1.332 56.575 58.000 -0.156 0.000 0.931 112 F CB 0.937 39.829 39.000 -0.179 0.000 1.335 112 F HN 0.546 nan 8.300 nan 0.000 0.460 113 S N 0.933 116.479 115.700 -0.257 0.000 2.489 113 S HA 0.738 5.208 4.470 0.000 0.000 0.291 113 S C -0.804 173.530 174.600 -0.443 0.000 1.151 113 S CA -0.690 57.193 58.200 -0.528 0.000 1.082 113 S CB 1.704 64.451 63.200 -0.756 0.000 1.019 113 S HN 0.543 nan 8.310 nan 0.000 0.492 114 V N 3.528 123.189 119.914 -0.422 0.000 2.513 114 V HA 0.424 4.544 4.120 0.000 0.000 0.299 114 V C -0.593 175.477 176.094 -0.041 0.000 1.035 114 V CA -0.758 61.436 62.300 -0.176 0.000 0.889 114 V CB 1.557 33.097 31.823 -0.472 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.440 115 L N 5.185 126.571 121.223 0.272 0.000 2.287 115 L HA 0.706 5.046 4.340 0.000 0.000 0.280 115 L C 0.590 177.568 176.870 0.180 0.000 1.055 115 L CA -0.172 54.811 54.840 0.239 0.000 0.863 115 L CB 0.604 42.830 42.059 0.277 0.000 1.245 115 L HN 0.753 nan 8.230 nan 0.000 0.432 116 A N 4.686 127.607 122.820 0.168 0.000 2.491 116 A HA 0.452 4.773 4.320 0.000 0.000 0.261 116 A C -0.119 177.464 177.584 -0.001 0.000 1.101 116 A CA -0.126 51.998 52.037 0.144 0.000 0.772 116 A CB -0.389 18.729 19.000 0.197 0.000 1.043 116 A HN 0.780 nan 8.150 nan 0.000 0.501 117 C N 1.652 120.842 119.300 -0.184 0.000 2.707 117 C HA 0.802 5.262 4.460 0.000 0.000 0.313 117 C C -1.002 173.665 174.990 -0.539 0.000 1.209 117 C CA -0.504 58.398 59.018 -0.193 0.000 1.635 117 C CB 0.950 28.656 27.740 -0.057 0.000 2.206 117 C HN 0.786 nan 8.230 nan 0.000 0.485 118 Y N 1.486 121.839 120.300 0.088 0.000 2.421 118 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 118 Y C 0.545 176.476 175.900 0.052 0.000 0.996 118 Y CA -0.614 57.529 58.100 0.072 0.000 1.046 118 Y CB 0.980 39.484 38.460 0.073 0.000 1.226 118 Y HN 0.796 nan 8.280 nan 0.000 0.445 119 N N 1.425 120.227 118.700 0.169 0.000 2.708 119 N HA -0.203 4.537 4.740 0.000 0.000 0.251 119 N C 0.979 176.527 175.510 0.064 0.000 1.123 119 N CA 1.780 54.889 53.050 0.100 0.000 0.739 119 N CB -1.231 37.317 38.487 0.101 0.000 1.113 119 N HN 1.300 nan 8.380 nan 0.000 0.561 120 G N -2.572 106.258 108.800 0.050 0.000 2.141 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 120 G C -0.139 174.794 174.900 0.056 0.000 0.982 120 G CA 0.414 45.536 45.100 0.036 0.000 0.662 120 G HN 0.562 nan 8.290 nan 0.000 0.527 121 S N 1.381 117.129 115.700 0.080 0.000 2.473 121 S HA 0.652 5.122 4.470 0.000 0.000 0.307 121 S C -2.501 172.164 174.600 0.109 0.000 1.094 121 S CA -1.069 57.188 58.200 0.093 0.000 1.070 121 S CB 2.592 65.854 63.200 0.103 0.000 1.019 121 S HN 0.144 nan 8.310 nan 0.000 0.480 122 P HA 0.245 nan 4.420 nan 0.000 0.271 122 P C 0.208 177.592 177.300 0.140 0.000 1.216 122 P CA 0.016 63.181 63.100 0.107 0.000 0.771 122 P CB 1.017 32.773 31.700 0.093 0.000 0.864 123 S N 1.520 117.323 115.700 0.172 0.000 2.591 123 S HA 0.463 4.933 4.470 0.000 0.000 0.235 123 S C 0.608 175.302 174.600 0.156 0.000 1.074 123 S CA 0.763 59.084 58.200 0.201 0.000 0.925 123 S CB -0.191 63.211 63.200 0.336 0.000 0.818 123 S HN 0.644 nan 8.310 nan 0.000 0.535 124 G N -0.142 108.755 108.800 0.163 0.000 2.506 124 G HA2 0.498 4.459 3.960 0.000 0.000 0.292 124 G HA3 0.498 4.459 3.960 0.000 0.000 0.292 124 G C -2.089 172.919 174.900 0.180 0.000 1.425 124 G CA -0.042 45.151 45.100 0.154 0.000 0.788 124 G HN 0.478 nan 8.290 nan 0.000 0.490 125 V N 0.226 120.245 119.914 0.174 0.000 2.823 125 V HA 0.967 5.088 4.120 0.000 0.000 0.312 125 V C -1.464 174.735 176.094 0.175 0.000 1.072 125 V CA -0.807 61.578 62.300 0.142 0.000 0.937 125 V CB 1.727 33.638 31.823 0.146 0.000 1.013 125 V HN 1.536 nan 8.190 nan 0.000 0.430 126 Y N 2.468 122.749 120.300 -0.032 0.000 2.592 126 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 126 Y C -1.047 174.751 175.900 -0.169 0.000 1.136 126 Y CA -1.025 57.012 58.100 -0.105 0.000 1.042 126 Y CB 1.296 39.674 38.460 -0.137 0.000 1.325 126 Y HN 0.519 nan 8.280 nan 0.000 0.457 127 Q N 2.096 121.843 119.800 -0.088 0.000 2.235 127 Q HA 0.644 4.984 4.340 0.000 0.000 0.250 127 Q C -0.525 175.324 176.000 -0.251 0.000 0.909 127 Q CA -0.186 55.468 55.803 -0.249 0.000 0.910 127 Q CB 1.916 30.503 28.738 -0.251 0.000 1.223 127 Q HN 1.042 nan 8.270 nan 0.000 0.432 128 C N -0.516 118.501 119.300 -0.471 0.000 3.340 128 C HA 0.995 5.455 4.460 0.000 0.000 0.333 128 C C -0.904 173.717 174.990 -0.616 0.000 1.464 128 C CA -0.948 57.788 59.018 -0.470 0.000 1.337 128 C CB 1.044 28.559 27.740 -0.375 0.000 1.740 128 C HN 0.865 nan 8.230 nan 0.000 0.450 129 A N 0.705 123.247 122.820 -0.463 0.000 2.355 129 A HA 0.773 5.093 4.320 0.000 0.000 0.324 129 A C -0.473 176.952 177.584 -0.265 0.000 1.117 129 A CA -0.440 51.385 52.037 -0.354 0.000 0.785 129 A CB 1.141 20.006 19.000 -0.225 0.000 1.254 129 A HN 1.504 nan 8.150 nan 0.000 0.453 130 M N 3.222 122.757 119.600 -0.108 0.000 2.292 130 M HA 0.228 4.708 4.480 0.000 0.000 0.342 130 M C 0.405 176.672 176.300 -0.055 0.000 1.538 130 M CA 0.218 55.511 55.300 -0.012 0.000 1.163 130 M CB -0.034 32.577 32.600 0.018 0.000 1.823 130 M HN 0.630 nan 8.290 nan 0.000 0.462 131 R N 5.427 125.901 120.500 -0.043 0.000 2.784 131 R HA 0.120 4.460 4.340 0.000 0.000 0.266 131 R C -1.767 174.470 176.300 -0.106 0.000 1.044 131 R CA -1.170 54.895 56.100 -0.060 0.000 1.151 131 R CB -0.411 29.877 30.300 -0.020 0.000 1.037 131 R HN 0.495 nan 8.270 nan 0.000 0.478 132 P HA -0.132 nan 4.420 nan 0.000 0.218 132 P C 0.588 177.726 177.300 -0.271 0.000 1.148 132 P CA 1.315 64.311 63.100 -0.174 0.000 0.822 132 P CB 0.111 31.752 31.700 -0.099 0.000 0.784 133 N N -1.884 116.748 118.700 -0.113 0.000 2.398 133 N HA -0.121 4.619 4.740 0.000 0.000 0.188 133 N C 0.304 175.939 175.510 0.209 0.000 1.122 133 N CA 0.244 53.307 53.050 0.022 0.000 0.866 133 N CB -1.074 37.484 38.487 0.119 0.000 0.970 133 N HN 0.244 nan 8.380 nan 0.000 0.462 134 H N -2.342 116.842 119.070 0.189 0.000 3.628 134 H HA -0.146 4.410 4.556 0.000 0.000 0.173 134 H C -0.173 175.361 175.328 0.343 0.000 0.941 134 H CA 1.192 57.401 56.048 0.269 0.000 1.224 134 H CB -2.373 27.584 29.762 0.326 0.000 0.992 134 H HN 0.601 nan 8.280 nan 0.000 0.383 135 T N -0.112 114.651 114.554 0.348 0.000 2.847 135 T HA 0.633 4.983 4.350 0.000 0.000 0.279 135 T C 0.832 175.635 174.700 0.172 0.000 0.984 135 T CA -0.420 61.835 62.100 0.258 0.000 0.988 135 T CB 2.334 71.293 68.868 0.151 0.000 1.040 135 T HN 0.411 nan 8.240 nan 0.000 0.528 136 I N -1.433 119.252 120.570 0.192 0.000 2.509 136 I HA 0.529 4.699 4.170 0.000 0.000 0.293 136 I C -0.463 175.747 176.117 0.155 0.000 1.020 136 I CA -1.245 60.128 61.300 0.123 0.000 1.088 136 I CB 1.990 40.042 38.000 0.086 0.000 1.267 136 I HN 0.579 nan 8.210 nan 0.000 0.430 137 K N 6.054 126.484 120.400 0.050 0.000 2.155 137 K HA 0.308 4.628 4.320 0.000 0.000 0.240 137 K C 0.312 176.943 176.600 0.051 0.000 1.193 137 K CA -0.186 56.116 56.287 0.024 0.000 1.104 137 K CB 0.433 32.902 32.500 -0.051 0.000 1.558 137 K HN 0.863 nan 8.250 nan 0.000 0.313 138 G N 0.180 109.151 108.800 0.285 0.000 2.531 138 G HA2 0.192 4.152 3.960 0.000 0.000 0.313 138 G HA3 0.192 4.152 3.960 0.000 0.000 0.313 138 G C -0.859 173.945 174.900 -0.160 0.000 1.238 138 G CA -0.513 44.611 45.100 0.040 0.000 0.994 138 G HN 0.283 nan 8.290 nan 0.000 0.493 139 S N -0.419 114.842 115.700 -0.732 0.000 2.653 139 S HA 0.628 5.098 4.470 0.000 0.000 0.272 139 S C -1.406 172.807 174.600 -0.645 0.000 1.221 139 S CA -0.745 57.139 58.200 -0.526 0.000 1.149 139 S CB -0.412 62.449 63.200 -0.566 0.000 1.029 139 S HN 0.340 nan 8.310 nan 0.000 0.481 140 F N 5.031 124.918 119.950 -0.105 0.000 2.716 140 F HA 0.416 4.943 4.527 0.001 0.000 0.354 140 F C -0.191 175.689 175.800 0.132 0.000 1.168 140 F CA -1.009 56.921 58.000 -0.116 0.000 1.045 140 F CB 1.095 39.734 39.000 -0.603 0.000 1.311 140 F HN 0.304 nan 8.300 nan 0.000 0.477 141 L N 1.983 123.475 121.223 0.449 0.000 2.464 141 L HA 0.127 4.467 4.340 0.000 0.000 0.224 141 L C 0.454 177.569 176.870 0.407 0.000 1.219 141 L CA -0.413 54.634 54.840 0.346 0.000 0.831 141 L CB 0.190 42.345 42.059 0.161 0.000 1.284 141 L HN 0.630 nan 8.230 nan 0.000 0.522 142 N N -0.550 118.313 118.700 0.271 0.000 2.412 142 N HA 0.302 5.042 4.740 0.000 0.000 0.258 142 N C 0.705 176.418 175.510 0.339 0.000 1.236 142 N CA 0.533 53.732 53.050 0.249 0.000 0.882 142 N CB 0.295 38.872 38.487 0.149 0.000 1.066 142 N HN 0.855 nan 8.380 nan 0.000 0.465 143 G N 0.915 109.888 108.800 0.288 0.000 2.176 143 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 143 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 143 G C 0.865 175.892 174.900 0.212 0.000 0.979 143 G CA 0.428 45.687 45.100 0.265 0.000 0.641 143 G HN 1.005 nan 8.290 nan 0.000 0.530 144 S N -1.096 114.713 115.700 0.181 0.000 2.489 144 S HA 0.168 4.638 4.470 0.000 0.000 0.228 144 S C 1.448 176.022 174.600 -0.043 0.000 0.995 144 S CA 0.631 58.759 58.200 -0.121 0.000 0.934 144 S CB -0.291 62.907 63.200 -0.003 0.000 0.771 144 S HN 0.957 nan 8.310 nan 0.000 0.522 145 C N 2.569 121.900 119.300 0.050 0.000 2.502 145 C HA 0.461 4.921 4.460 0.000 0.000 0.404 145 C C 1.966 176.862 174.990 -0.157 0.000 1.409 145 C CA 0.711 59.697 59.018 -0.053 0.000 1.648 145 C CB -0.978 26.734 27.740 -0.046 0.000 2.571 145 C HN 0.960 nan 8.230 nan 0.000 0.601 146 G N 2.823 111.482 108.800 -0.234 0.000 2.195 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 146 G C 0.230 175.049 174.900 -0.135 0.000 0.984 146 G CA 0.224 45.186 45.100 -0.231 0.000 0.633 146 G HN 0.792 nan 8.290 nan 0.000 0.525 147 S N -0.253 115.400 115.700 -0.078 0.000 2.584 147 S HA 0.540 5.010 4.470 0.000 0.000 0.270 147 S C 0.549 175.203 174.600 0.089 0.000 1.346 147 S CA 0.273 58.482 58.200 0.015 0.000 1.018 147 S CB 1.855 65.095 63.200 0.066 0.000 0.899 147 S HN 1.636 nan 8.310 nan 0.000 0.542 148 V N -0.403 119.623 119.914 0.186 0.000 2.769 148 V HA 0.968 5.088 4.120 0.000 0.000 0.312 148 V C 0.205 176.587 176.094 0.480 0.000 1.061 148 V CA -0.850 61.614 62.300 0.274 0.000 0.931 148 V CB 1.372 33.317 31.823 0.204 0.000 1.010 148 V HN 0.849 nan 8.190 nan 0.000 0.433 149 G N 3.380 112.457 108.800 0.463 0.000 2.367 149 G HA2 0.781 4.741 3.960 0.000 0.000 0.314 149 G HA3 0.781 4.741 3.960 0.000 0.000 0.314 149 G C -1.078 174.008 174.900 0.309 0.000 1.130 149 G CA -0.564 44.738 45.100 0.335 0.000 0.864 149 G HN 1.436 nan 8.290 nan 0.000 0.486 150 F N -0.437 119.582 119.950 0.115 0.000 2.662 150 F HA 0.637 5.164 4.527 -0.000 0.000 0.312 150 F C -0.805 174.912 175.800 -0.138 0.000 1.113 150 F CA -1.610 56.348 58.000 -0.070 0.000 0.951 150 F CB 1.508 40.381 39.000 -0.211 0.000 1.344 150 F HN 0.299 nan 8.300 nan 0.000 0.462 151 N N 0.888 119.457 118.700 -0.218 0.000 2.328 151 N HA 0.647 5.388 4.740 0.000 0.000 0.299 151 N C -1.658 173.463 175.510 -0.649 0.000 1.179 151 N CA -0.550 52.109 53.050 -0.652 0.000 0.793 151 N CB 2.945 41.218 38.487 -0.357 0.000 1.366 151 N HN 0.630 nan 8.380 nan 0.000 0.493 152 I N 0.931 120.794 120.570 -1.178 0.000 2.439 152 I HA 0.188 4.359 4.170 0.000 0.000 0.285 152 I C -0.953 174.996 176.117 -0.280 0.000 1.021 152 I CA -0.507 60.491 61.300 -0.504 0.000 1.091 152 I CB 1.610 39.478 38.000 -0.219 0.000 1.242 152 I HN 0.215 nan 8.210 nan 0.000 0.439 153 D N 6.000 126.269 120.400 -0.220 0.000 2.460 153 D HA 0.472 5.112 4.640 0.000 0.000 0.232 153 D C -0.521 175.578 176.300 -0.334 0.000 1.079 153 D CA 0.397 54.186 54.000 -0.352 0.000 0.864 153 D CB 0.537 41.105 40.800 -0.388 0.000 1.048 153 D HN 0.341 nan 8.370 nan 0.000 0.523 154 Y N 0.860 121.206 120.300 0.078 0.000 2.904 154 Y HA -0.381 4.169 4.550 -0.000 0.000 0.466 154 Y C 1.582 177.504 175.900 0.037 0.000 1.204 154 Y CA 0.824 58.958 58.100 0.055 0.000 2.488 154 Y CB -1.300 37.182 38.460 0.037 0.000 1.237 154 Y HN 0.433 nan 8.280 nan 0.000 0.633 155 D N 0.077 120.611 120.400 0.224 0.000 2.339 155 D HA 0.204 4.844 4.640 0.000 0.000 0.217 155 D C 0.367 176.701 176.300 0.057 0.000 1.050 155 D CA 0.815 54.878 54.000 0.106 0.000 0.856 155 D CB -0.244 40.603 40.800 0.079 0.000 0.922 155 D HN 0.442 nan 8.370 nan 0.000 0.518 156 C N 1.465 120.797 119.300 0.053 0.000 2.298 156 C HA 0.558 5.018 4.460 0.000 0.000 0.323 156 C C -0.138 174.805 174.990 -0.078 0.000 1.284 156 C CA -0.631 58.388 59.018 0.002 0.000 1.577 156 C CB 0.088 27.845 27.740 0.028 0.000 2.249 156 C HN 0.078 nan 8.230 nan 0.000 0.497 157 V N 6.933 126.773 119.914 -0.123 0.000 2.455 157 V HA 0.281 4.401 4.120 0.000 0.000 0.273 157 V C 0.524 176.434 176.094 -0.307 0.000 1.045 157 V CA 0.350 62.468 62.300 -0.303 0.000 0.976 157 V CB 1.339 32.840 31.823 -0.537 0.000 0.993 157 V HN 0.964 nan 8.190 nan 0.000 0.475 158 S N 5.993 121.527 115.700 -0.277 0.000 2.474 158 S HA 0.542 5.012 4.470 0.000 0.000 0.320 158 S C -0.434 174.103 174.600 -0.106 0.000 1.067 158 S CA -0.384 57.739 58.200 -0.129 0.000 1.127 158 S CB -0.030 63.124 63.200 -0.077 0.000 0.971 158 S HN 0.442 nan 8.310 nan 0.000 0.472 159 F N 1.780 121.847 119.950 0.196 0.000 2.456 159 F HA 0.210 4.737 4.527 0.001 0.000 0.358 159 F C 1.596 177.436 175.800 0.066 0.000 1.095 159 F CA -0.869 57.220 58.000 0.149 0.000 1.216 159 F CB 0.397 39.486 39.000 0.147 0.000 1.125 159 F HN 0.715 nan 8.300 nan 0.000 0.549 160 C N 1.275 120.676 119.300 0.168 0.000 3.931 160 C HA 0.431 4.891 4.460 0.000 0.000 0.378 160 C C -0.534 174.522 174.990 0.110 0.000 1.554 160 C CA -0.761 58.303 59.018 0.077 0.000 1.926 160 C CB -1.115 26.601 27.740 -0.039 0.000 2.837 160 C HN 0.717 nan 8.230 nan 0.000 0.701 161 Y N 1.359 121.583 120.300 -0.127 0.000 2.442 161 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 161 Y C -1.103 174.765 175.900 -0.053 0.000 1.100 161 Y CA -0.965 57.064 58.100 -0.118 0.000 1.034 161 Y CB 1.499 39.694 38.460 -0.442 0.000 1.285 161 Y HN 0.312 nan 8.280 nan 0.000 0.440 162 M N 6.193 125.401 119.600 -0.653 0.000 2.259 162 M HA 0.382 4.862 4.480 0.000 0.000 0.304 162 M C -1.882 174.010 176.300 -0.681 0.000 1.019 162 M CA -0.781 54.230 55.300 -0.481 0.000 0.922 162 M CB 1.120 33.523 32.600 -0.327 0.000 1.600 162 M HN 0.937 nan 8.290 nan 0.000 0.433 163 H N 3.163 121.947 119.070 -0.478 0.000 2.646 163 H HA 0.279 4.835 4.556 0.001 0.000 0.325 163 H C -0.244 174.949 175.328 -0.226 0.000 1.075 163 H CA 0.838 56.677 56.048 -0.348 0.000 1.421 163 H CB 0.612 30.083 29.762 -0.485 0.000 1.461 163 H HN 0.750 nan 8.280 nan 0.000 0.525 164 H N 4.322 122.934 119.070 -0.763 0.000 2.501 164 H HA 0.171 4.727 4.556 0.000 0.000 0.281 164 H C 0.234 175.336 175.328 -0.376 0.000 0.988 164 H CA 0.830 56.640 56.048 -0.397 0.000 1.232 164 H CB 0.734 30.376 29.762 -0.199 0.000 1.455 164 H HN 0.632 nan 8.280 nan 0.000 0.501 165 M N -0.562 118.809 119.600 -0.383 0.000 3.084 165 M HA 0.377 4.857 4.480 0.000 0.000 0.273 165 M C -1.735 174.665 176.300 0.168 0.000 1.242 165 M CA -0.838 54.406 55.300 -0.092 0.000 0.819 165 M CB 3.307 35.913 32.600 0.009 0.000 1.625 165 M HN -0.143 nan 8.290 nan 0.000 0.493 166 E N 1.055 121.379 120.200 0.206 0.000 2.222 166 E HA 0.617 4.968 4.350 0.000 0.000 0.267 166 E C -1.806 174.824 176.600 0.050 0.000 0.884 166 E CA -0.783 55.764 56.400 0.246 0.000 0.764 166 E CB 1.997 31.899 29.700 0.337 0.000 1.169 166 E HN 0.570 nan 8.360 nan 0.000 0.413 167 L N 4.880 126.079 121.223 -0.040 0.000 2.469 167 L HA 0.337 4.677 4.340 0.000 0.000 0.253 167 L C -1.558 175.287 176.870 -0.042 0.000 1.143 167 L CA -2.262 52.529 54.840 -0.081 0.000 0.804 167 L CB 0.031 41.995 42.059 -0.159 0.000 1.214 167 L HN 0.585 nan 8.230 nan 0.000 0.476 168 P HA -0.096 nan 4.420 nan 0.000 0.216 168 P C 1.038 178.329 177.300 -0.015 0.000 1.150 168 P CA 1.260 64.355 63.100 -0.008 0.000 0.837 168 P CB -0.012 31.689 31.700 0.002 0.000 0.786 169 T N -4.700 109.838 114.554 -0.025 0.000 3.215 169 T HA 0.281 4.631 4.350 0.000 0.000 0.254 169 T C 1.429 176.097 174.700 -0.054 0.000 1.149 169 T CA 0.433 62.516 62.100 -0.029 0.000 1.042 169 T CB -1.101 67.754 68.868 -0.020 0.000 0.966 169 T HN 0.276 nan 8.240 nan 0.000 0.534 170 G N 0.121 108.877 108.800 -0.072 0.000 2.136 170 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 170 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 170 G C 0.044 174.779 174.900 -0.275 0.000 0.989 170 G CA 0.088 45.125 45.100 -0.105 0.000 0.682 170 G HN 0.755 nan 8.290 nan 0.000 0.522 171 V N -0.522 119.216 119.914 -0.293 0.000 3.267 171 V HA 0.909 5.030 4.120 0.000 0.000 0.317 171 V C 0.316 176.152 176.094 -0.431 0.000 1.131 171 V CA -0.805 61.254 62.300 -0.402 0.000 1.031 171 V CB 1.698 33.435 31.823 -0.143 0.000 1.159 171 V HN 0.423 nan 8.190 nan 0.000 0.454 172 H N 0.863 120.050 119.070 0.195 0.000 2.731 172 H HA 0.861 5.417 4.556 0.000 0.000 0.368 172 H C -0.450 175.054 175.328 0.293 0.000 1.168 172 H CA -0.074 56.176 56.048 0.337 0.000 1.181 172 H CB 1.886 31.999 29.762 0.584 0.000 1.743 172 H HN 0.930 nan 8.280 nan 0.000 0.547 173 A N 0.976 124.075 122.820 0.466 0.000 2.486 173 A HA 0.797 5.117 4.320 0.000 0.000 0.300 173 A C -0.420 177.447 177.584 0.473 0.000 1.048 173 A CA 0.042 52.325 52.037 0.409 0.000 0.696 173 A CB 1.624 20.657 19.000 0.055 0.000 1.278 173 A HN 0.907 nan 8.150 nan 0.000 0.405 174 G N -0.472 108.607 108.800 0.464 0.000 2.650 174 G HA2 0.822 4.782 3.960 0.000 0.000 0.310 174 G HA3 0.822 4.782 3.960 0.000 0.000 0.310 174 G C -0.551 174.072 174.900 -0.462 0.000 1.270 174 G CA 0.364 45.344 45.100 -0.201 0.000 0.810 174 G HN 1.727 nan 8.290 nan 0.000 0.493 175 T N -1.570 112.532 114.554 -0.752 0.000 2.883 175 T HA 0.623 4.973 4.350 0.000 0.000 0.296 175 T C -0.629 173.783 174.700 -0.481 0.000 1.117 175 T CA -0.146 61.506 62.100 -0.746 0.000 1.006 175 T CB 1.956 70.210 68.868 -1.023 0.000 1.191 175 T HN 0.817 nan 8.240 nan 0.000 0.508 176 D N 0.757 120.807 120.400 -0.583 0.000 2.393 176 D HA 0.108 4.748 4.640 0.000 0.000 0.246 176 D C 1.041 177.097 176.300 -0.408 0.000 1.275 176 D CA -0.942 52.847 54.000 -0.351 0.000 0.979 176 D CB 0.243 40.832 40.800 -0.352 0.000 1.101 176 D HN 0.291 nan 8.370 nan 0.000 0.505 177 L N -0.509 120.420 121.223 -0.490 0.000 2.675 177 L HA 0.076 4.416 4.340 0.000 0.000 0.239 177 L C 1.276 177.723 176.870 -0.705 0.000 1.151 177 L CA 1.031 55.334 54.840 -0.896 0.000 0.905 177 L CB -1.309 39.593 42.059 -1.927 0.000 1.057 177 L HN 0.604 nan 8.230 nan 0.000 0.435 178 E N -0.996 118.988 120.200 -0.360 0.000 2.498 178 E HA 0.178 4.528 4.350 0.000 0.000 0.203 178 E C 1.322 177.826 176.600 -0.161 0.000 1.013 178 E CA 0.481 56.783 56.400 -0.162 0.000 0.927 178 E CB 0.560 30.215 29.700 -0.074 0.000 1.012 178 E HN 0.447 nan 8.360 nan 0.000 0.482 179 G N 1.557 110.207 108.800 -0.250 0.000 2.195 179 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 179 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 179 G C 0.142 174.863 174.900 -0.299 0.000 0.990 179 G CA -0.283 44.670 45.100 -0.245 0.000 0.639 179 G HN -0.010 nan 8.290 nan 0.000 0.514 180 K N 0.493 120.715 120.400 -0.297 0.000 2.297 180 K HA 0.450 4.770 4.320 0.000 0.000 0.286 180 K C -0.059 176.318 176.600 -0.371 0.000 1.053 180 K CA -0.625 55.509 56.287 -0.255 0.000 0.940 180 K CB 0.655 33.028 32.500 -0.211 0.000 1.019 180 K HN 0.128 nan 8.250 nan 0.000 0.475 181 F N 2.264 122.045 119.950 -0.282 0.000 2.578 181 F HA -0.031 4.496 4.527 0.000 0.000 0.376 181 F C 0.669 176.357 175.800 -0.187 0.000 1.085 181 F CA 0.160 58.031 58.000 -0.215 0.000 1.260 181 F CB 0.217 39.158 39.000 -0.098 0.000 1.095 181 F HN 0.365 nan 8.300 nan 0.000 0.573 182 Y N 2.903 123.314 120.300 0.186 0.000 2.496 182 Y HA 0.385 4.935 4.550 0.001 0.000 0.334 182 Y C 0.898 176.901 175.900 0.173 0.000 1.080 182 Y CA 0.408 58.623 58.100 0.192 0.000 1.355 182 Y CB 0.014 38.665 38.460 0.318 0.000 1.193 182 Y HN 0.858 nan 8.280 nan 0.000 0.523 183 G N 4.533 113.240 108.800 -0.155 0.000 2.828 183 G HA2 -0.183 3.777 3.960 0.000 0.000 0.463 183 G HA3 -0.183 3.777 3.960 0.000 0.000 0.463 183 G C -2.431 172.194 174.900 -0.458 0.000 1.394 183 G CA -0.876 43.911 45.100 -0.521 0.000 0.862 183 G HN 0.500 nan 8.290 nan 0.000 0.540 184 P HA 0.323 nan 4.420 nan 0.000 0.255 184 P C 0.065 177.007 177.300 -0.597 0.000 1.427 184 P CA 0.018 62.773 63.100 -0.575 0.000 0.863 184 P CB -0.266 31.136 31.700 -0.497 0.000 1.444 185 F N 0.428 120.245 119.950 -0.220 0.000 2.380 185 F HA 0.416 4.943 4.527 0.000 0.000 0.321 185 F C 1.129 176.413 175.800 -0.860 0.000 1.103 185 F CA -1.243 56.507 58.000 -0.418 0.000 1.067 185 F CB 0.474 39.277 39.000 -0.330 0.000 1.265 185 F HN -0.267 nan 8.300 nan 0.000 0.517 186 V N -1.787 117.817 119.914 -0.516 0.000 2.914 186 V HA 0.537 4.657 4.120 0.000 0.000 0.314 186 V C -1.126 174.742 176.094 -0.376 0.000 1.084 186 V CA -1.199 60.777 62.300 -0.540 0.000 0.963 186 V CB 1.879 33.593 31.823 -0.182 0.000 1.025 186 V HN 0.699 nan 8.190 nan 0.000 0.432 187 D N 1.920 122.267 120.400 -0.088 0.000 2.619 187 D HA 0.385 5.025 4.640 0.000 0.000 0.224 187 D C 0.067 176.483 176.300 0.192 0.000 1.133 187 D CA -0.069 54.031 54.000 0.166 0.000 1.017 187 D CB -0.300 40.721 40.800 0.368 0.000 1.077 187 D HN 0.674 nan 8.370 nan 0.000 0.503 188 R N 0.582 121.122 120.500 0.067 0.000 2.604 188 R HA 0.247 4.587 4.340 0.000 0.000 0.270 188 R C -1.006 175.298 176.300 0.007 0.000 1.052 188 R CA -1.003 55.128 56.100 0.051 0.000 0.902 188 R CB 1.287 31.613 30.300 0.044 0.000 1.233 188 R HN 0.027 nan 8.270 nan 0.000 0.455 189 Q N 2.147 121.946 119.800 -0.002 0.000 2.359 189 Q HA 0.115 4.455 4.340 0.000 0.000 0.249 189 Q C -0.519 175.480 176.000 -0.002 0.000 1.181 189 Q CA 0.473 56.273 55.803 -0.006 0.000 0.897 189 Q CB 0.351 29.085 28.738 -0.007 0.000 1.424 189 Q HN 0.693 nan 8.270 nan 0.000 0.478 190 T N -1.248 113.307 114.554 0.001 0.000 2.778 190 T HA 0.754 5.104 4.350 0.000 0.000 0.293 190 T C -0.651 174.056 174.700 0.012 0.000 1.144 190 T CA -0.582 61.520 62.100 0.005 0.000 1.010 190 T CB 1.096 69.967 68.868 0.004 0.000 1.325 190 T HN 0.308 nan 8.240 nan 0.000 0.515 191 A N 2.172 125.001 122.820 0.015 0.000 3.056 191 A HA 0.478 4.798 4.320 0.000 0.000 0.274 191 A C 0.487 178.093 177.584 0.037 0.000 1.661 191 A CA -0.648 51.402 52.037 0.022 0.000 1.363 191 A CB -1.188 17.822 19.000 0.017 0.000 1.139 191 A HN 0.725 nan 8.150 nan 0.000 0.598 192 Q N 0.554 120.388 119.800 0.056 0.000 2.312 192 Q HA 0.815 5.155 4.340 0.000 0.000 0.263 192 Q C -0.552 175.525 176.000 0.128 0.000 0.995 192 Q CA -0.748 55.123 55.803 0.112 0.000 0.853 192 Q CB 1.970 30.816 28.738 0.179 0.000 1.300 192 Q HN 0.466 nan 8.270 nan 0.000 0.448 193 A N 1.469 124.389 122.820 0.167 0.000 2.469 193 A HA 0.846 5.166 4.320 0.000 0.000 0.299 193 A C -0.944 176.805 177.584 0.275 0.000 1.098 193 A CA -0.593 51.535 52.037 0.152 0.000 0.737 193 A CB 1.601 20.655 19.000 0.090 0.000 1.312 193 A HN 0.920 nan 8.150 nan 0.000 0.414 194 A N 0.491 123.447 122.820 0.226 0.000 2.425 194 A HA 0.573 4.893 4.320 0.000 0.000 0.249 194 A C 0.955 178.663 177.584 0.207 0.000 1.084 194 A CA 0.338 52.561 52.037 0.311 0.000 0.781 194 A CB -0.269 18.845 19.000 0.191 0.000 1.019 194 A HN 1.899 nan 8.150 nan 0.000 0.490 195 G N 0.633 109.559 108.800 0.211 0.000 2.647 195 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 195 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 195 G C 0.210 175.167 174.900 0.095 0.000 1.300 195 G CA 0.009 45.182 45.100 0.123 0.000 0.997 195 G HN 0.795 nan 8.290 nan 0.000 0.533 196 T N 0.587 115.179 114.554 0.064 0.000 2.853 196 T HA 0.206 4.556 4.350 0.000 0.000 0.298 196 T C -0.069 174.653 174.700 0.036 0.000 0.978 196 T CA 0.213 62.340 62.100 0.045 0.000 1.152 196 T CB 0.980 69.868 68.868 0.033 0.000 0.914 196 T HN 0.478 nan 8.240 nan 0.000 0.539 197 D N 2.619 123.035 120.400 0.027 0.000 2.264 197 D HA 0.358 4.998 4.640 0.000 0.000 0.250 197 D C 0.273 176.566 176.300 -0.012 0.000 1.113 197 D CA -0.225 53.778 54.000 0.005 0.000 0.871 197 D CB 0.843 41.644 40.800 0.001 0.000 1.167 197 D HN 0.580 nan 8.370 nan 0.000 0.447 198 T N 0.068 114.601 114.554 -0.035 0.000 2.942 198 T HA 0.554 4.904 4.350 0.000 0.000 0.289 198 T C 0.143 174.763 174.700 -0.134 0.000 1.044 198 T CA -0.796 61.272 62.100 -0.054 0.000 1.023 198 T CB 1.252 70.104 68.868 -0.026 0.000 1.123 198 T HN 0.196 nan 8.240 nan 0.000 0.512 199 T N 2.160 116.559 114.554 -0.258 0.000 2.918 199 T HA 0.332 4.683 4.350 0.000 0.000 0.302 199 T C 0.521 175.005 174.700 -0.360 0.000 1.045 199 T CA -0.375 61.449 62.100 -0.459 0.000 1.114 199 T CB -0.025 68.179 68.868 -1.108 0.000 0.965 199 T HN 0.543 nan 8.240 nan 0.000 0.540 200 I N 3.795 124.209 120.570 -0.261 0.000 2.227 200 I HA 0.057 4.227 4.170 0.000 0.000 0.297 200 I C 1.725 177.795 176.117 -0.077 0.000 1.173 200 I CA -0.296 60.926 61.300 -0.129 0.000 1.356 200 I CB -0.302 37.647 38.000 -0.086 0.000 1.485 200 I HN 0.733 nan 8.210 nan 0.000 0.604 201 T N 3.913 118.453 114.554 -0.022 0.000 2.649 201 T HA -0.257 4.093 4.350 0.000 0.000 0.268 201 T C 1.877 176.664 174.700 0.145 0.000 1.036 201 T CA 1.717 63.908 62.100 0.151 0.000 1.157 201 T CB -0.139 68.914 68.868 0.309 0.000 0.861 201 T HN 0.518 nan 8.240 nan 0.000 0.445 202 L N 1.897 123.186 121.223 0.108 0.000 2.042 202 L HA -0.113 4.227 4.340 0.000 0.000 0.210 202 L C 1.872 178.816 176.870 0.122 0.000 1.076 202 L CA 1.807 56.711 54.840 0.106 0.000 0.749 202 L CB -0.852 41.259 42.059 0.088 0.000 0.893 202 L HN 0.119 nan 8.230 nan 0.000 0.432 203 N N -0.724 118.039 118.700 0.105 0.000 2.188 203 N HA -0.117 4.623 4.740 0.000 0.000 0.184 203 N C 1.892 177.515 175.510 0.189 0.000 1.018 203 N CA 1.578 54.712 53.050 0.141 0.000 0.858 203 N CB -0.559 37.977 38.487 0.082 0.000 0.989 203 N HN 0.285 nan 8.380 nan 0.000 0.426 204 V N 1.449 121.450 119.914 0.146 0.000 2.343 204 V HA -0.169 3.951 4.120 0.000 0.000 0.247 204 V C 2.292 178.520 176.094 0.224 0.000 1.051 204 V CA 1.213 63.634 62.300 0.202 0.000 1.036 204 V CB -0.545 31.391 31.823 0.189 0.000 0.654 204 V HN 0.227 nan 8.190 nan 0.000 0.451 205 L N 0.073 121.394 121.223 0.163 0.000 2.046 205 L HA -0.146 4.194 4.340 0.000 0.000 0.208 205 L C 2.727 179.713 176.870 0.194 0.000 1.077 205 L CA 1.528 56.431 54.840 0.105 0.000 0.747 205 L CB -0.804 41.314 42.059 0.099 0.000 0.896 205 L HN 0.348 nan 8.230 nan 0.000 0.432 206 A N -0.645 122.319 122.820 0.240 0.000 1.908 206 A HA -0.281 4.039 4.320 0.000 0.000 0.218 206 A C 2.026 179.720 177.584 0.183 0.000 1.181 206 A CA 1.716 53.905 52.037 0.253 0.000 0.627 206 A CB -1.045 18.090 19.000 0.224 0.000 0.818 206 A HN 0.668 nan 8.150 nan 0.000 0.445 207 W N 0.226 121.505 121.300 -0.034 0.000 2.584 207 W HA 0.060 4.720 4.660 0.001 0.000 0.264 207 W C 1.482 177.835 176.519 -0.276 0.000 1.264 207 W CA 1.068 58.291 57.345 -0.204 0.000 1.306 207 W CB -0.089 29.322 29.460 -0.081 0.000 1.110 207 W HN 0.224 nan 8.180 nan 0.000 0.606 208 L N -0.496 120.574 121.223 -0.255 0.000 2.156 208 L HA -0.195 4.145 4.340 0.000 0.000 0.208 208 L C 2.030 178.661 176.870 -0.398 0.000 1.095 208 L CA 0.964 55.490 54.840 -0.522 0.000 0.770 208 L CB -0.811 40.966 42.059 -0.470 0.000 0.914 208 L HN -0.026 nan 8.230 nan 0.000 0.439 209 Y N -0.196 119.975 120.300 -0.215 0.000 2.263 209 Y HA -0.130 4.420 4.550 -0.001 0.000 0.292 209 Y C 2.625 178.354 175.900 -0.285 0.000 1.130 209 Y CA 0.962 58.954 58.100 -0.180 0.000 1.179 209 Y CB -0.587 37.803 38.460 -0.117 0.000 0.998 209 Y HN 0.100 nan 8.280 nan 0.000 0.532 210 A N -0.115 122.522 122.820 -0.305 0.000 1.978 210 A HA -0.140 4.180 4.320 0.000 0.000 0.220 210 A C 2.379 179.587 177.584 -0.626 0.000 1.170 210 A CA 1.796 53.458 52.037 -0.624 0.000 0.636 210 A CB -1.032 17.187 19.000 -1.302 0.000 0.810 210 A HN 0.395 nan 8.150 nan 0.000 0.448 211 A N -0.877 121.563 122.820 -0.634 0.000 1.930 211 A HA 0.162 4.482 4.320 0.000 0.000 0.215 211 A C 2.183 179.634 177.584 -0.223 0.000 1.176 211 A CA 1.339 53.090 52.037 -0.476 0.000 0.632 211 A CB -0.652 18.012 19.000 -0.560 0.000 0.819 211 A HN 0.301 nan 8.150 nan 0.000 0.445 212 V N 0.273 120.088 119.914 -0.165 0.000 2.261 212 V HA -0.263 3.857 4.120 0.000 0.000 0.246 212 V C 2.400 178.426 176.094 -0.113 0.000 1.047 212 V CA 2.093 64.308 62.300 -0.143 0.000 1.015 212 V CB -0.664 31.092 31.823 -0.110 0.000 0.642 212 V HN 0.574 nan 8.190 nan 0.000 0.446 213 I N 0.388 120.902 120.570 -0.093 0.000 2.248 213 I HA -0.276 3.894 4.170 0.000 0.000 0.248 213 I C 1.813 177.884 176.117 -0.077 0.000 1.107 213 I CA 1.597 62.854 61.300 -0.071 0.000 1.373 213 I CB -0.327 37.634 38.000 -0.065 0.000 1.055 213 I HN 0.379 nan 8.210 nan 0.000 0.418 214 N N 0.427 119.060 118.700 -0.112 0.000 2.313 214 N HA 0.066 4.806 4.740 0.000 0.000 0.207 214 N C 1.152 176.621 175.510 -0.068 0.000 1.141 214 N CA 0.798 53.800 53.050 -0.080 0.000 0.830 214 N CB 0.814 39.248 38.487 -0.088 0.000 1.008 214 N HN 0.511 nan 8.380 nan 0.000 0.481 215 G N 0.916 109.668 108.800 -0.079 0.000 2.199 215 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 215 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 215 G C -0.054 174.799 174.900 -0.078 0.000 0.982 215 G CA -0.155 44.903 45.100 -0.069 0.000 0.632 215 G HN 0.348 nan 8.290 nan 0.000 0.529 216 D N 0.904 121.253 120.400 -0.085 0.000 2.365 216 D HA 0.554 5.194 4.640 0.000 0.000 0.237 216 D C 1.277 177.426 176.300 -0.251 0.000 1.190 216 D CA -0.292 53.679 54.000 -0.047 0.000 0.867 216 D CB 0.244 41.061 40.800 0.028 0.000 1.050 216 D HN 0.693 nan 8.370 nan 0.000 0.491 217 R N 3.373 123.613 120.500 -0.433 0.000 2.569 217 R HA 0.142 4.482 4.340 0.000 0.000 0.429 217 R C 1.087 176.856 176.300 -0.885 0.000 0.994 217 R CA -0.680 54.807 56.100 -1.023 0.000 1.089 217 R CB -0.810 29.104 30.300 -0.643 0.000 1.420 217 R HN 0.324 nan 8.270 nan 0.000 0.615 218 W N 0.665 121.657 121.300 -0.513 0.000 2.465 218 W HA -0.025 4.635 4.660 -0.001 0.000 0.268 218 W C 0.300 176.682 176.519 -0.230 0.000 1.242 218 W CA 0.238 57.426 57.345 -0.262 0.000 1.248 218 W CB -0.580 28.829 29.460 -0.085 0.000 1.118 218 W HN 0.202 nan 8.180 nan 0.000 0.587 219 F N 0.628 120.092 119.950 -0.810 0.000 2.789 219 F HA 0.375 4.902 4.527 -0.000 0.000 0.300 219 F C 1.043 176.623 175.800 -0.366 0.000 1.132 219 F CA -0.868 56.662 58.000 -0.783 0.000 1.404 219 F CB -1.403 36.848 39.000 -1.249 0.000 1.114 219 F HN -0.352 nan 8.300 nan 0.000 0.584 220 L N 2.439 123.326 121.223 -0.559 0.000 2.473 220 L HA 0.191 4.531 4.340 0.000 0.000 0.268 220 L C -0.249 176.536 176.870 -0.142 0.000 1.215 220 L CA -0.302 54.359 54.840 -0.298 0.000 0.823 220 L CB 0.412 42.246 42.059 -0.375 0.000 1.099 220 L HN 0.411 nan 8.230 nan 0.000 0.483 221 N N -0.526 118.121 118.700 -0.089 0.000 2.934 221 N HA 0.228 4.968 4.740 0.000 0.000 0.253 221 N C -0.041 175.445 175.510 -0.039 0.000 1.466 221 N CA -1.049 51.973 53.050 -0.047 0.000 0.858 221 N CB 0.917 39.394 38.487 -0.016 0.000 1.459 221 N HN 0.421 nan 8.380 nan 0.000 0.532 222 R N -0.537 119.949 120.500 -0.024 0.000 2.115 222 R HA 0.103 4.443 4.340 0.000 0.000 0.230 222 R C 0.644 176.937 176.300 -0.013 0.000 1.111 222 R CA 1.011 57.100 56.100 -0.019 0.000 0.976 222 R CB -0.769 29.524 30.300 -0.011 0.000 0.870 222 R HN 0.410 nan 8.270 nan 0.000 0.445 223 F N 0.649 120.595 119.950 -0.007 0.000 2.490 223 F HA 0.322 4.849 4.527 0.000 0.000 0.336 223 F C 0.765 176.564 175.800 -0.002 0.000 1.178 223 F CA 0.461 58.462 58.000 0.001 0.000 1.301 223 F CB 0.423 39.429 39.000 0.010 0.000 1.175 223 F HN 0.240 nan 8.300 nan 0.000 0.593 224 T N -0.596 113.961 114.554 0.004 0.000 2.762 224 T HA 0.664 5.014 4.350 0.000 0.000 0.272 224 T C -0.375 174.336 174.700 0.019 0.000 0.982 224 T CA 0.386 62.488 62.100 0.004 0.000 1.013 224 T CB 1.719 70.588 68.868 0.002 0.000 1.309 224 T HN 1.300 nan 8.240 nan 0.000 0.572 225 T N -0.146 114.421 114.554 0.022 0.000 2.769 225 T HA 0.558 4.909 4.350 0.000 0.000 0.306 225 T C -0.942 173.786 174.700 0.046 0.000 1.400 225 T CA -0.268 61.861 62.100 0.048 0.000 1.007 225 T CB 1.349 70.270 68.868 0.088 0.000 1.392 225 T HN 0.911 nan 8.240 nan 0.000 0.500 226 T N 1.366 115.959 114.554 0.066 0.000 2.927 226 T HA 0.494 4.845 4.350 0.000 0.000 0.281 226 T C 1.498 176.258 174.700 0.100 0.000 0.998 226 T CA -0.670 61.468 62.100 0.064 0.000 1.019 226 T CB 0.867 69.768 68.868 0.055 0.000 1.061 226 T HN 0.554 nan 8.240 nan 0.000 0.518 227 L N 1.980 123.255 121.223 0.087 0.000 2.017 227 L HA -0.078 4.262 4.340 0.000 0.000 0.208 227 L C 2.391 179.357 176.870 0.161 0.000 1.073 227 L CA 1.532 56.446 54.840 0.122 0.000 0.745 227 L CB -0.502 41.608 42.059 0.084 0.000 0.894 227 L HN 0.687 nan 8.230 nan 0.000 0.432 228 N N 0.206 118.970 118.700 0.107 0.000 2.069 228 N HA -0.213 4.527 4.740 0.000 0.000 0.191 228 N C 1.439 177.002 175.510 0.087 0.000 1.031 228 N CA 1.636 54.738 53.050 0.087 0.000 0.852 228 N CB -0.480 38.042 38.487 0.059 0.000 1.018 228 N HN 0.334 nan 8.380 nan 0.000 0.423 229 D N -0.187 120.270 120.400 0.094 0.000 2.117 229 D HA -0.119 4.521 4.640 0.000 0.000 0.197 229 D C 1.745 178.104 176.300 0.098 0.000 0.987 229 D CA 0.471 54.519 54.000 0.080 0.000 0.829 229 D CB -0.445 40.401 40.800 0.078 0.000 0.961 229 D HN 0.218 nan 8.370 nan 0.000 0.460 230 F N 1.975 121.937 119.950 0.020 0.000 2.134 230 F HA -0.175 4.352 4.527 0.000 0.000 0.299 230 F C 1.863 177.682 175.800 0.030 0.000 1.097 230 F CA 1.193 59.204 58.000 0.018 0.000 1.264 230 F CB -0.181 38.831 39.000 0.019 0.000 1.001 230 F HN -0.153 nan 8.300 nan 0.000 0.479 231 N N 0.750 119.472 118.700 0.037 0.000 2.309 231 N HA -0.135 4.605 4.740 0.000 0.000 0.182 231 N C 1.963 177.417 175.510 -0.093 0.000 1.018 231 N CA 1.268 54.292 53.050 -0.043 0.000 0.876 231 N CB -0.459 38.084 38.487 0.092 0.000 0.972 231 N HN 0.371 nan 8.380 nan 0.000 0.434 232 L N -0.069 121.119 121.223 -0.058 0.000 2.141 232 L HA -0.087 4.253 4.340 0.000 0.000 0.209 232 L C 2.095 178.920 176.870 -0.075 0.000 1.094 232 L CA 0.601 55.414 54.840 -0.046 0.000 0.763 232 L CB -0.081 41.968 42.059 -0.015 0.000 0.908 232 L HN -0.036 nan 8.230 nan 0.000 0.437 233 V N -0.659 119.177 119.914 -0.130 0.000 2.331 233 V HA -0.133 3.987 4.120 0.000 0.000 0.242 233 V C 2.636 178.652 176.094 -0.130 0.000 1.034 233 V CA 1.479 63.717 62.300 -0.102 0.000 1.027 233 V CB -0.671 31.076 31.823 -0.127 0.000 0.667 233 V HN 0.420 nan 8.190 nan 0.000 0.457 234 A N -0.484 122.072 122.820 -0.441 0.000 1.986 234 A HA -0.283 4.037 4.320 0.000 0.000 0.220 234 A C 2.207 179.745 177.584 -0.077 0.000 1.171 234 A CA 2.407 54.180 52.037 -0.440 0.000 0.640 234 A CB -0.550 17.981 19.000 -0.781 0.000 0.811 234 A HN 0.522 nan 8.150 nan 0.000 0.451 235 M N -1.244 118.319 119.600 -0.060 0.000 2.254 235 M HA -0.071 4.410 4.480 0.000 0.000 0.265 235 M C 1.923 178.220 176.300 -0.004 0.000 1.066 235 M CA 0.926 56.232 55.300 0.010 0.000 1.123 235 M CB -0.118 32.480 32.600 -0.002 0.000 1.388 235 M HN 0.119 nan 8.290 nan 0.000 0.425 236 K N 0.081 120.449 120.400 -0.054 0.000 2.160 236 K HA -0.149 4.171 4.320 0.000 0.000 0.206 236 K C 0.758 177.195 176.600 -0.272 0.000 1.047 236 K CA 1.591 57.767 56.287 -0.185 0.000 0.930 236 K CB -0.358 31.975 32.500 -0.278 0.000 0.720 236 K HN 0.450 nan 8.250 nan 0.000 0.450 237 Y N -0.043 120.223 120.300 -0.057 0.000 2.683 237 Y HA 0.103 4.654 4.550 0.001 0.000 0.297 237 Y C 0.989 176.980 175.900 0.150 0.000 1.147 237 Y CA 0.332 58.426 58.100 -0.011 0.000 1.274 237 Y CB -0.753 37.616 38.460 -0.152 0.000 1.143 237 Y HN 0.268 nan 8.280 nan 0.000 0.527 238 N N -0.831 117.992 118.700 0.205 0.000 2.754 238 N HA -0.277 4.464 4.740 0.000 0.000 0.248 238 N C -0.746 174.922 175.510 0.263 0.000 1.093 238 N CA 0.863 54.023 53.050 0.183 0.000 0.699 238 N CB -2.723 35.841 38.487 0.129 0.000 1.016 238 N HN 0.319 nan 8.380 nan 0.000 0.552 239 Y N 0.615 120.939 120.300 0.042 0.000 2.342 239 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 239 Y C 0.738 176.658 175.900 0.033 0.000 1.067 239 Y CA -1.272 56.850 58.100 0.037 0.000 1.128 239 Y CB 1.249 39.726 38.460 0.029 0.000 1.200 239 Y HN 0.337 nan 8.280 nan 0.000 0.464 240 E N 4.810 125.073 120.200 0.104 0.000 2.502 240 E HA -0.008 4.342 4.350 0.000 0.000 0.261 240 E C -2.302 174.383 176.600 0.142 0.000 0.974 240 E CA -1.142 55.312 56.400 0.090 0.000 0.936 240 E CB 0.160 29.891 29.700 0.052 0.000 0.926 240 E HN 0.348 nan 8.360 nan 0.000 0.459 241 P HA 0.030 nan 4.420 nan 0.000 0.269 241 P C -0.461 176.934 177.300 0.159 0.000 1.215 241 P CA -0.230 62.947 63.100 0.129 0.000 0.780 241 P CB 0.444 32.197 31.700 0.089 0.000 0.898 242 L N 2.526 123.874 121.223 0.209 0.000 2.317 242 L HA 0.587 4.927 4.340 0.000 0.000 0.281 242 L C 0.235 177.183 176.870 0.129 0.000 1.024 242 L CA 0.112 55.066 54.840 0.191 0.000 0.810 242 L CB 1.318 43.533 42.059 0.260 0.000 1.240 242 L HN 0.492 nan 8.230 nan 0.000 0.427 243 T N 0.046 114.655 114.554 0.092 0.000 2.940 243 T HA 0.319 4.669 4.350 0.000 0.000 0.288 243 T C 0.620 175.351 174.700 0.052 0.000 1.045 243 T CA -0.622 61.520 62.100 0.069 0.000 1.018 243 T CB 1.374 70.277 68.868 0.058 0.000 1.151 243 T HN 0.528 nan 8.240 nan 0.000 0.529 244 Q N 0.398 120.223 119.800 0.043 0.000 2.096 244 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 244 Q C 1.725 177.742 176.000 0.029 0.000 0.982 244 Q CA 1.857 57.680 55.803 0.032 0.000 0.850 244 Q CB -0.622 28.133 28.738 0.028 0.000 0.901 244 Q HN 0.739 nan 8.270 nan 0.000 0.422 245 D N -0.555 119.864 120.400 0.032 0.000 2.133 245 D HA -0.211 4.429 4.640 0.000 0.000 0.192 245 D C 1.929 178.249 176.300 0.033 0.000 1.001 245 D CA 1.956 55.974 54.000 0.031 0.000 0.844 245 D CB -0.418 40.402 40.800 0.033 0.000 0.944 245 D HN 0.646 nan 8.370 nan 0.000 0.447 246 H N 0.045 119.139 119.070 0.041 0.000 2.321 246 H HA -0.001 4.555 4.556 0.000 0.000 0.300 246 H C 2.610 177.960 175.328 0.036 0.000 1.087 246 H CA 1.852 57.928 56.048 0.047 0.000 1.319 246 H CB -0.898 28.900 29.762 0.060 0.000 1.379 246 H HN 0.062 nan 8.280 nan 0.000 0.501 247 V N 1.634 121.564 119.914 0.027 0.000 2.332 247 V HA -0.243 3.877 4.120 0.000 0.000 0.248 247 V C 2.223 178.322 176.094 0.009 0.000 1.055 247 V CA 2.113 64.422 62.300 0.014 0.000 1.038 247 V CB -0.556 31.271 31.823 0.007 0.000 0.651 247 V HN 0.705 nan 8.190 nan 0.000 0.450 248 D N 0.172 120.579 120.400 0.012 0.000 2.084 248 D HA -0.148 4.492 4.640 0.000 0.000 0.194 248 D C 2.057 178.360 176.300 0.005 0.000 0.990 248 D CA 1.408 55.412 54.000 0.007 0.000 0.826 248 D CB -0.368 40.439 40.800 0.012 0.000 0.971 248 D HN 0.392 nan 8.370 nan 0.000 0.453 249 I N 0.638 121.218 120.570 0.017 0.000 2.236 249 I HA -0.266 3.904 4.170 0.000 0.000 0.249 249 I C 2.177 178.299 176.117 0.009 0.000 1.102 249 I CA 0.869 62.184 61.300 0.024 0.000 1.365 249 I CB -0.169 37.855 38.000 0.041 0.000 1.051 249 I HN 0.010 nan 8.210 nan 0.000 0.420 250 L N 0.207 121.427 121.223 -0.004 0.000 2.552 250 L HA -0.003 4.337 4.340 0.000 0.000 0.227 250 L C 2.500 179.293 176.870 -0.128 0.000 1.146 250 L CA 0.467 55.275 54.840 -0.054 0.000 0.858 250 L CB -0.921 41.138 42.059 0.001 0.000 0.969 250 L HN 0.311 nan 8.230 nan 0.000 0.451 251 G N 1.823 110.579 108.800 -0.074 0.000 2.672 251 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 251 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 251 G C -0.646 174.180 174.900 -0.123 0.000 1.238 251 G CA 0.930 45.983 45.100 -0.079 0.000 0.791 251 G HN 0.290 nan 8.290 nan 0.000 0.606 252 P HA -0.092 nan 4.420 nan 0.000 0.217 252 P C 1.965 179.165 177.300 -0.167 0.000 1.151 252 P CA 0.972 64.016 63.100 -0.093 0.000 0.849 252 P CB -0.151 31.520 31.700 -0.047 0.000 0.787 253 L N -1.147 119.903 121.223 -0.287 0.000 2.270 253 L HA -0.064 4.276 4.340 0.000 0.000 0.210 253 L C 2.538 178.989 176.870 -0.698 0.000 1.104 253 L CA 1.467 56.016 54.840 -0.485 0.000 0.804 253 L CB -0.869 40.815 42.059 -0.625 0.000 0.937 253 L HN 0.102 nan 8.230 nan 0.000 0.450 254 S N 0.196 115.533 115.700 -0.605 0.000 2.387 254 S HA -0.088 4.382 4.470 0.000 0.000 0.226 254 S C 2.135 176.663 174.600 -0.120 0.000 1.026 254 S CA 0.695 58.715 58.200 -0.300 0.000 0.972 254 S CB -0.292 62.839 63.200 -0.116 0.000 0.814 254 S HN 0.291 nan 8.310 nan 0.000 0.477 255 A N 1.003 123.750 122.820 -0.122 0.000 2.067 255 A HA -0.011 4.309 4.320 0.000 0.000 0.219 255 A C 2.252 179.800 177.584 -0.061 0.000 1.158 255 A CA 1.353 53.349 52.037 -0.068 0.000 0.661 255 A CB -0.715 18.250 19.000 -0.058 0.000 0.801 255 A HN 0.672 nan 8.150 nan 0.000 0.452 256 Q N -0.584 119.163 119.800 -0.089 0.000 2.096 256 Q HA -0.108 4.233 4.340 0.000 0.000 0.197 256 Q C 1.944 177.925 176.000 -0.032 0.000 0.964 256 Q CA 1.846 57.611 55.803 -0.062 0.000 0.838 256 Q CB 0.004 28.693 28.738 -0.081 0.000 0.906 256 Q HN 0.749 nan 8.270 nan 0.000 0.444 257 T N -4.453 110.093 114.554 -0.012 0.000 3.044 257 T HA 0.381 4.731 4.350 0.000 0.000 0.250 257 T C 1.294 176.012 174.700 0.030 0.000 1.081 257 T CA 0.521 62.645 62.100 0.039 0.000 1.040 257 T CB 0.871 69.836 68.868 0.161 0.000 0.962 257 T HN 0.487 nan 8.240 nan 0.000 0.506 258 G N 2.350 111.163 108.800 0.020 0.000 3.206 258 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 258 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 258 G C 0.160 175.083 174.900 0.038 0.000 1.350 258 G CA -0.245 44.864 45.100 0.014 0.000 0.836 258 G HN 0.669 nan 8.290 nan 0.000 0.548 259 I N 3.144 123.755 120.570 0.068 0.000 3.114 259 I HA 0.203 4.373 4.170 0.000 0.000 0.320 259 I C 1.377 177.577 176.117 0.137 0.000 1.230 259 I CA 0.535 61.887 61.300 0.087 0.000 1.440 259 I CB 0.200 38.253 38.000 0.087 0.000 1.334 259 I HN 0.660 nan 8.210 nan 0.000 0.532 260 A N 6.327 129.189 122.820 0.070 0.000 2.425 260 A HA 0.280 4.600 4.320 0.000 0.000 0.249 260 A C 1.298 178.940 177.584 0.097 0.000 1.084 260 A CA -0.610 51.466 52.037 0.065 0.000 0.781 260 A CB 0.651 19.666 19.000 0.023 0.000 1.019 260 A HN 0.657 nan 8.150 nan 0.000 0.490 261 V N 2.753 122.729 119.914 0.105 0.000 2.278 261 V HA -0.309 3.812 4.120 0.000 0.000 0.251 261 V C 2.403 178.493 176.094 -0.007 0.000 1.062 261 V CA 2.461 64.824 62.300 0.106 0.000 1.038 261 V CB -1.052 30.801 31.823 0.049 0.000 0.646 261 V HN 0.830 nan 8.190 nan 0.000 0.447 262 L N -0.460 120.748 121.223 -0.026 0.000 2.141 262 L HA -0.193 4.147 4.340 0.000 0.000 0.209 262 L C 2.263 179.097 176.870 -0.060 0.000 1.094 262 L CA 1.646 56.449 54.840 -0.062 0.000 0.763 262 L CB -0.687 41.355 42.059 -0.028 0.000 0.908 262 L HN 0.374 nan 8.230 nan 0.000 0.437 263 D N -0.396 119.983 120.400 -0.035 0.000 2.117 263 D HA -0.242 4.398 4.640 0.000 0.000 0.197 263 D C 2.021 178.276 176.300 -0.074 0.000 0.987 263 D CA 1.178 55.153 54.000 -0.040 0.000 0.829 263 D CB -0.010 40.773 40.800 -0.029 0.000 0.961 263 D HN 0.105 nan 8.370 nan 0.000 0.460 264 M N -0.264 119.275 119.600 -0.103 0.000 2.229 264 M HA -0.074 4.406 4.480 0.000 0.000 0.264 264 M C 1.623 177.811 176.300 -0.186 0.000 1.063 264 M CA 1.169 56.359 55.300 -0.183 0.000 1.114 264 M CB -0.191 32.214 32.600 -0.325 0.000 1.387 264 M HN 0.089 nan 8.290 nan 0.000 0.420 265 C N -0.226 118.929 119.300 -0.242 0.000 2.440 265 C HA -0.002 4.458 4.460 0.000 0.000 0.278 265 C C 2.858 177.794 174.990 -0.090 0.000 1.295 265 C CA 0.858 59.612 59.018 -0.441 0.000 1.738 265 C CB -1.768 25.534 27.740 -0.729 0.000 1.987 265 C HN 0.700 nan 8.230 nan 0.000 0.492 266 A N 0.522 123.322 122.820 -0.034 0.000 1.930 266 A HA 0.128 4.449 4.320 0.000 0.000 0.217 266 A C 2.362 179.963 177.584 0.027 0.000 1.175 266 A CA 1.846 53.905 52.037 0.037 0.000 0.627 266 A CB -0.797 18.210 19.000 0.013 0.000 0.815 266 A HN 0.543 nan 8.150 nan 0.000 0.443 267 A N -0.435 122.379 122.820 -0.010 0.000 1.902 267 A HA -0.050 4.270 4.320 0.000 0.000 0.217 267 A C 2.128 179.705 177.584 -0.013 0.000 1.181 267 A CA 1.506 53.541 52.037 -0.003 0.000 0.623 267 A CB -0.499 18.510 19.000 0.015 0.000 0.818 267 A HN 0.478 nan 8.150 nan 0.000 0.443 268 L N -0.371 120.850 121.223 -0.004 0.000 2.156 268 L HA -0.109 4.232 4.340 0.000 0.000 0.208 268 L C 2.354 179.260 176.870 0.061 0.000 1.095 268 L CA 2.228 57.087 54.840 0.031 0.000 0.770 268 L CB -0.575 41.555 42.059 0.119 0.000 0.914 268 L HN 0.580 nan 8.230 nan 0.000 0.439 269 K N -0.370 120.119 120.400 0.147 0.000 2.097 269 K HA -0.190 4.131 4.320 0.000 0.000 0.205 269 K C 1.761 178.328 176.600 -0.055 0.000 1.050 269 K CA 1.091 57.400 56.287 0.038 0.000 0.938 269 K CB 0.191 32.766 32.500 0.125 0.000 0.718 269 K HN 0.214 nan 8.250 nan 0.000 0.442 270 E N 1.082 121.271 120.200 -0.019 0.000 2.072 270 E HA -0.139 4.211 4.350 0.000 0.000 0.191 270 E C 2.132 178.705 176.600 -0.046 0.000 0.985 270 E CA 0.859 57.248 56.400 -0.018 0.000 0.801 270 E CB -0.247 29.463 29.700 0.016 0.000 0.750 270 E HN 0.339 nan 8.360 nan 0.000 0.452 271 L N 0.448 121.632 121.223 -0.066 0.000 1.989 271 L HA -0.195 4.145 4.340 0.000 0.000 0.211 271 L C 2.631 179.395 176.870 -0.177 0.000 1.071 271 L CA 0.998 55.792 54.840 -0.077 0.000 0.749 271 L CB -0.551 41.444 42.059 -0.106 0.000 0.890 271 L HN 0.112 nan 8.230 nan 0.000 0.431 272 L N -0.802 120.220 121.223 -0.335 0.000 2.042 272 L HA -0.276 4.064 4.340 0.000 0.000 0.210 272 L C 2.627 179.069 176.870 -0.715 0.000 1.076 272 L CA 1.470 55.892 54.840 -0.697 0.000 0.749 272 L CB -0.450 41.007 42.059 -1.004 0.000 0.893 272 L HN 0.392 nan 8.230 nan 0.000 0.432 273 Q N -0.881 118.692 119.800 -0.378 0.000 2.269 273 Q HA -0.052 4.289 4.340 0.000 0.000 0.201 273 Q C 1.305 177.283 176.000 -0.036 0.000 0.946 273 Q CA 0.770 56.488 55.803 -0.141 0.000 0.877 273 Q CB 0.234 28.948 28.738 -0.041 0.000 0.963 273 Q HN 0.473 nan 8.270 nan 0.000 0.472 274 N N -0.916 117.760 118.700 -0.040 0.000 2.227 274 N HA 0.136 4.876 4.740 0.000 0.000 0.196 274 N C 0.295 175.825 175.510 0.033 0.000 1.142 274 N CA 0.909 53.971 53.050 0.019 0.000 0.887 274 N CB 1.462 39.976 38.487 0.045 0.000 1.022 274 N HN 0.204 nan 8.380 nan 0.000 0.500 275 G N 1.329 110.135 108.800 0.011 0.000 2.796 275 G HA2 -0.300 3.660 3.960 0.000 0.000 0.226 275 G HA3 -0.300 3.660 3.960 0.000 0.000 0.226 275 G C 0.459 175.427 174.900 0.113 0.000 1.381 275 G CA 0.088 45.215 45.100 0.045 0.000 0.867 275 G HN 0.188 nan 8.290 nan 0.000 0.552 276 M N 0.364 120.049 119.600 0.141 0.000 2.502 276 M HA 0.221 4.701 4.480 0.000 0.000 0.243 276 M C 1.235 177.611 176.300 0.127 0.000 1.130 276 M CA 0.967 56.424 55.300 0.262 0.000 1.055 276 M CB -0.324 32.431 32.600 0.258 0.000 1.457 276 M HN 0.706 nan 8.290 nan 0.000 0.488 277 N N 0.442 119.172 118.700 0.050 0.000 2.780 277 N HA -0.184 4.557 4.740 0.000 0.000 0.248 277 N C 0.586 176.044 175.510 -0.087 0.000 1.102 277 N CA 0.002 53.036 53.050 -0.027 0.000 0.697 277 N CB -1.250 37.208 38.487 -0.049 0.000 1.028 277 N HN 0.671 nan 8.380 nan 0.000 0.554 278 G N -0.587 108.185 108.800 -0.047 0.000 2.189 278 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 278 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 278 G C 0.308 175.149 174.900 -0.099 0.000 0.975 278 G CA 1.010 46.076 45.100 -0.058 0.000 0.644 278 G HN 0.528 nan 8.290 nan 0.000 0.537 279 R N 0.226 120.616 120.500 -0.184 0.000 2.541 279 R HA 0.660 5.001 4.340 0.000 0.000 0.263 279 R C 0.587 176.881 176.300 -0.009 0.000 1.112 279 R CA 0.232 56.162 56.100 -0.284 0.000 1.170 279 R CB 0.608 30.360 30.300 -0.913 0.000 1.167 279 R HN 0.423 nan 8.270 nan 0.000 0.582 280 T N -2.215 112.392 114.554 0.088 0.000 2.916 280 T HA 0.648 4.998 4.350 0.000 0.000 0.292 280 T C -0.161 174.816 174.700 0.461 0.000 1.064 280 T CA -0.888 61.368 62.100 0.260 0.000 1.011 280 T CB 1.150 70.119 68.868 0.168 0.000 1.152 280 T HN 0.387 nan 8.240 nan 0.000 0.510 281 I N 2.161 122.962 120.570 0.385 0.000 2.436 281 I HA 0.341 4.511 4.170 0.000 0.000 0.289 281 I C 0.069 176.264 176.117 0.131 0.000 1.010 281 I CA -1.200 60.227 61.300 0.212 0.000 1.098 281 I CB 1.623 39.554 38.000 -0.115 0.000 1.266 281 I HN 0.780 nan 8.210 nan 0.000 0.434 282 L N 6.688 127.927 121.223 0.026 0.000 3.833 282 L HA -0.305 4.035 4.340 0.000 0.000 0.447 282 L C 1.317 178.304 176.870 0.195 0.000 1.213 282 L CA 0.867 55.741 54.840 0.056 0.000 0.801 282 L CB -1.550 40.480 42.059 -0.047 0.000 1.676 282 L HN 1.182 nan 8.230 nan 0.000 0.883 283 G N -1.728 107.177 108.800 0.175 0.000 2.189 283 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 283 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 283 G C 0.413 175.427 174.900 0.191 0.000 0.975 283 G CA 0.378 45.576 45.100 0.163 0.000 0.644 283 G HN 1.366 nan 8.290 nan 0.000 0.537 284 A N -0.188 122.800 122.820 0.281 0.000 2.310 284 A HA 0.871 5.191 4.320 0.000 0.000 0.299 284 A C 1.084 178.807 177.584 0.232 0.000 1.147 284 A CA 0.809 53.005 52.037 0.264 0.000 0.818 284 A CB 1.350 20.559 19.000 0.349 0.000 1.096 284 A HN 1.686 nan 8.150 nan 0.000 0.495 285 A N 1.180 124.088 122.820 0.145 0.000 2.345 285 A HA 0.613 4.933 4.320 0.000 0.000 0.225 285 A C 0.764 178.411 177.584 0.106 0.000 1.243 285 A CA 0.800 52.911 52.037 0.123 0.000 0.875 285 A CB -0.386 18.661 19.000 0.077 0.000 0.929 285 A HN 1.993 nan 8.150 nan 0.000 0.502 286 A N -0.494 122.378 122.820 0.088 0.000 2.572 286 A HA 0.627 4.947 4.320 0.000 0.000 0.295 286 A C -0.601 176.966 177.584 -0.030 0.000 1.072 286 A CA -0.646 51.417 52.037 0.042 0.000 0.691 286 A CB 0.544 19.545 19.000 0.001 0.000 1.291 286 A HN 0.243 nan 8.150 nan 0.000 0.404 287 L N 1.090 122.300 121.223 -0.021 0.000 2.490 287 L HA 0.281 4.621 4.340 0.000 0.000 0.274 287 L C 0.487 177.084 176.870 -0.455 0.000 1.201 287 L CA 0.187 54.947 54.840 -0.134 0.000 0.869 287 L CB 0.282 42.388 42.059 0.078 0.000 1.123 287 L HN 0.849 nan 8.230 nan 0.000 0.484 288 E N 2.683 122.221 120.200 -1.103 0.000 2.166 288 E HA 0.175 4.525 4.350 0.000 0.000 0.275 288 E C -0.583 175.668 176.600 -0.582 0.000 0.941 288 E CA -0.584 55.219 56.400 -0.996 0.000 0.784 288 E CB 1.239 29.973 29.700 -1.611 0.000 1.115 288 E HN 0.561 nan 8.360 nan 0.000 0.399 289 D N 3.064 123.272 120.400 -0.320 0.000 2.620 289 D HA 0.036 4.676 4.640 0.000 0.000 0.260 289 D C -0.317 175.892 176.300 -0.152 0.000 1.367 289 D CA -0.097 53.805 54.000 -0.164 0.000 0.805 289 D CB 0.081 40.777 40.800 -0.173 0.000 1.096 289 D HN 0.540 nan 8.370 nan 0.000 0.488 290 E N 0.114 120.159 120.200 -0.258 0.000 2.423 290 E HA 0.180 4.531 4.350 0.000 0.000 0.198 290 E C -0.785 175.508 176.600 -0.512 0.000 1.038 290 E CA -0.258 55.917 56.400 -0.374 0.000 1.011 290 E CB 0.225 29.646 29.700 -0.465 0.000 1.118 290 E HN 0.170 nan 8.360 nan 0.000 0.451 291 F N 0.835 120.790 119.950 0.009 0.000 2.477 291 F HA 0.172 4.700 4.527 0.001 0.000 0.335 291 F C 0.884 176.755 175.800 0.119 0.000 1.130 291 F CA -1.041 57.028 58.000 0.114 0.000 0.948 291 F CB 1.533 40.705 39.000 0.287 0.000 1.154 291 F HN -0.206 nan 8.300 nan 0.000 0.439 292 T N 0.267 114.988 114.554 0.279 0.000 2.874 292 T HA 0.318 4.668 4.350 0.000 0.000 0.281 292 T C -2.126 172.730 174.700 0.260 0.000 0.994 292 T CA -1.934 60.307 62.100 0.235 0.000 1.015 292 T CB 1.672 70.671 68.868 0.218 0.000 1.028 292 T HN 0.241 nan 8.240 nan 0.000 0.523 293 P HA 0.006 nan 4.420 nan 0.000 0.218 293 P C 1.189 178.610 177.300 0.200 0.000 1.149 293 P CA 0.444 63.652 63.100 0.180 0.000 0.817 293 P CB -0.124 31.657 31.700 0.136 0.000 0.785 294 F N 1.299 121.301 119.950 0.087 0.000 2.134 294 F HA -0.176 4.353 4.527 0.002 0.000 0.299 294 F C 1.544 177.403 175.800 0.098 0.000 1.097 294 F CA 1.650 59.697 58.000 0.078 0.000 1.264 294 F CB -0.782 38.260 39.000 0.071 0.000 1.001 294 F HN -0.177 nan 8.300 nan 0.000 0.479 295 D N -0.004 120.463 120.400 0.111 0.000 2.123 295 D HA -0.163 4.477 4.640 0.000 0.000 0.196 295 D C 2.533 178.880 176.300 0.078 0.000 0.992 295 D CA 1.628 55.662 54.000 0.056 0.000 0.833 295 D CB -0.583 40.368 40.800 0.251 0.000 0.954 295 D HN 0.258 nan 8.370 nan 0.000 0.455 296 V N 0.973 120.991 119.914 0.174 0.000 2.379 296 V HA -0.178 3.942 4.120 0.000 0.000 0.245 296 V C 2.715 178.861 176.094 0.087 0.000 1.044 296 V CA 1.446 63.875 62.300 0.216 0.000 1.036 296 V CB -0.430 31.486 31.823 0.154 0.000 0.664 296 V HN 0.157 nan 8.190 nan 0.000 0.453 297 V N 0.222 120.137 119.914 0.001 0.000 2.407 297 V HA -0.260 3.860 4.120 0.000 0.000 0.248 297 V C 2.482 178.524 176.094 -0.086 0.000 1.055 297 V CA 2.371 64.647 62.300 -0.039 0.000 1.049 297 V CB -1.084 30.717 31.823 -0.037 0.000 0.662 297 V HN 0.569 nan 8.190 nan 0.000 0.455 298 R N 0.554 120.940 120.500 -0.190 0.000 2.062 298 R HA -0.217 4.123 4.340 0.000 0.000 0.231 298 R C 2.513 178.730 176.300 -0.138 0.000 1.136 298 R CA 2.164 58.128 56.100 -0.228 0.000 0.948 298 R CB -0.569 29.476 30.300 -0.427 0.000 0.845 298 R HN 0.669 nan 8.270 nan 0.000 0.430 299 Q N -0.262 119.468 119.800 -0.116 0.000 2.224 299 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 299 Q C 1.115 177.105 176.000 -0.017 0.000 0.970 299 Q CA 1.496 57.231 55.803 -0.114 0.000 0.865 299 Q CB 0.142 28.726 28.738 -0.258 0.000 0.922 299 Q HN 0.503 nan 8.270 nan 0.000 0.445 300 C N 0.419 119.747 119.300 0.046 0.000 2.855 300 C HA 0.372 4.832 4.460 0.000 0.000 0.279 300 C C 0.336 175.331 174.990 0.007 0.000 1.270 300 C CA 0.166 59.218 59.018 0.056 0.000 1.702 300 C CB -1.056 26.732 27.740 0.080 0.000 1.949 300 C HN 0.579 nan 8.230 nan 0.000 0.618 301 S N 0.000 115.691 115.700 -0.015 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 301 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517