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 2g71_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.306 177.300 0.011 0.000 1.155 14 P CA 0.000 63.106 63.100 0.011 0.000 0.800 14 P CB 0.000 31.706 31.700 0.010 0.000 0.726 15 D N -0.393 120.012 120.400 0.008 0.000 2.362 15 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 15 D C 0.794 177.095 176.300 0.000 0.000 1.050 15 D CA 0.108 54.111 54.000 0.006 0.000 0.839 15 D CB 1.977 42.780 40.800 0.005 0.000 1.283 15 D HN 0.371 nan 8.370 nan 0.000 0.477 16 S N 2.276 117.975 115.700 -0.002 0.000 2.470 16 S HA 0.102 4.571 4.470 -0.000 0.000 0.222 16 S C 2.020 176.594 174.600 -0.043 0.000 1.024 16 S CA 0.522 58.709 58.200 -0.022 0.000 0.931 16 S CB -0.099 63.097 63.200 -0.007 0.000 0.791 16 S HN 0.442 nan 8.310 nan 0.000 0.513 17 A N 3.522 126.329 122.820 -0.021 0.000 1.884 17 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 17 A C 0.151 177.722 177.584 -0.022 0.000 1.197 17 A CA 1.944 53.970 52.037 -0.018 0.000 0.637 17 A CB -2.023 16.977 19.000 0.000 0.000 0.827 17 A HN 0.523 nan 8.150 nan 0.000 0.450 18 P HA -0.133 nan 4.420 nan 0.000 0.213 18 P C 1.799 179.089 177.300 -0.016 0.000 1.170 18 P CA 1.865 64.960 63.100 -0.008 0.000 0.902 18 P CB -0.467 31.232 31.700 -0.002 0.000 0.789 19 G N -0.568 108.214 108.800 -0.030 0.000 2.442 19 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.219 19 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.219 19 G C 1.551 176.409 174.900 -0.070 0.000 1.141 19 G CA 0.710 45.788 45.100 -0.036 0.000 0.763 19 G HN 0.329 nan 8.290 nan 0.000 0.554 20 Q N 0.032 119.750 119.800 -0.138 0.000 2.119 20 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 20 Q C 2.994 178.964 176.000 -0.051 0.000 0.972 20 Q CA 1.124 56.808 55.803 -0.198 0.000 0.847 20 Q CB -0.224 28.355 28.738 -0.265 0.000 0.903 20 Q HN 0.483 nan 8.270 nan 0.000 0.433 21 A N 0.920 123.732 122.820 -0.012 0.000 1.972 21 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 21 A C 2.245 179.857 177.584 0.047 0.000 1.169 21 A CA 1.461 53.517 52.037 0.033 0.000 0.635 21 A CB -0.651 18.367 19.000 0.030 0.000 0.810 21 A HN 0.395 nan 8.150 nan 0.000 0.446 22 A N -0.476 122.362 122.820 0.031 0.000 1.902 22 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 22 A C 2.219 179.846 177.584 0.071 0.000 1.181 22 A CA 1.770 53.833 52.037 0.044 0.000 0.623 22 A CB -0.842 18.177 19.000 0.033 0.000 0.818 22 A HN 0.370 nan 8.150 nan 0.000 0.443 23 V N -0.102 119.861 119.914 0.081 0.000 2.270 23 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 23 V C 3.071 179.286 176.094 0.203 0.000 1.043 23 V CA 1.861 64.257 62.300 0.159 0.000 1.014 23 V CB -1.405 30.509 31.823 0.152 0.000 0.645 23 V HN 0.604 nan 8.190 nan 0.000 0.447 24 A N -0.199 122.690 122.820 0.115 0.000 1.892 24 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 24 A C 2.585 180.327 177.584 0.263 0.000 1.188 24 A CA 2.618 54.779 52.037 0.206 0.000 0.631 24 A CB -1.033 18.118 19.000 0.253 0.000 0.822 24 A HN 0.509 nan 8.150 nan 0.000 0.447 25 S N -0.379 115.422 115.700 0.170 0.000 2.359 25 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 25 S C 2.226 176.898 174.600 0.120 0.000 1.039 25 S CA 2.068 60.346 58.200 0.130 0.000 1.042 25 S CB -0.667 62.583 63.200 0.083 0.000 0.915 25 S HN 1.010 nan 8.310 nan 0.000 0.439 26 A N -0.035 122.838 122.820 0.088 0.000 1.892 26 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 26 A C 1.976 179.547 177.584 -0.023 0.000 1.188 26 A CA 1.884 53.920 52.037 -0.001 0.000 0.631 26 A CB -1.302 17.658 19.000 -0.066 0.000 0.822 26 A HN 0.742 nan 8.150 nan 0.000 0.447 27 Y N -0.005 120.374 120.300 0.131 0.000 2.574 27 Y HA -0.133 4.416 4.550 -0.000 0.000 0.294 27 Y C 2.474 178.509 175.900 0.225 0.000 1.142 27 Y CA 1.184 59.395 58.100 0.186 0.000 1.314 27 Y CB 0.062 38.604 38.460 0.138 0.000 0.991 27 Y HN 0.315 nan 8.280 nan 0.000 0.555 28 Q N -0.194 119.771 119.800 0.275 0.000 2.364 28 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 28 Q C 1.652 177.750 176.000 0.165 0.000 0.977 28 Q CA 1.073 57.002 55.803 0.208 0.000 0.885 28 Q CB -0.100 28.728 28.738 0.150 0.000 0.941 28 Q HN 0.328 nan 8.270 nan 0.000 0.464 29 R N -0.999 119.582 120.500 0.135 0.000 2.334 29 R HA 0.147 4.486 4.340 -0.000 0.000 0.216 29 R C -0.189 176.170 176.300 0.099 0.000 0.905 29 R CA -0.314 55.835 56.100 0.081 0.000 1.064 29 R CB -0.091 30.219 30.300 0.018 0.000 1.046 29 R HN 0.023 nan 8.270 nan 0.000 0.508 30 F N 1.768 121.740 119.950 0.037 0.000 2.578 30 F HA 0.018 4.544 4.527 -0.000 0.000 0.381 30 F C 0.027 175.881 175.800 0.091 0.000 1.069 30 F CA 0.323 58.362 58.000 0.065 0.000 1.231 30 F CB 0.412 39.531 39.000 0.199 0.000 1.086 30 F HN -0.010 nan 8.300 nan 0.000 0.564 31 E N 8.445 128.385 120.200 -0.433 0.000 2.101 31 E HA 0.177 4.527 4.350 -0.000 0.000 0.260 31 E C -1.893 174.522 176.600 -0.309 0.000 0.897 31 E CA -1.799 54.468 56.400 -0.223 0.000 0.744 31 E CB 1.405 31.029 29.700 -0.127 0.000 1.140 31 E HN 0.447 nan 8.360 nan 0.000 0.419 32 P HA -0.268 nan 4.420 nan 0.000 0.216 32 P C 1.236 178.611 177.300 0.125 0.000 1.167 32 P CA 1.186 64.379 63.100 0.156 0.000 0.914 32 P CB 0.283 32.120 31.700 0.229 0.000 0.793 33 R N -0.831 119.723 120.500 0.090 0.000 2.105 33 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 33 R C 2.190 178.525 176.300 0.059 0.000 1.135 33 R CA 1.811 57.966 56.100 0.092 0.000 0.967 33 R CB -1.668 28.683 30.300 0.085 0.000 0.861 33 R HN 0.209 nan 8.270 nan 0.000 0.442 34 A N -0.260 122.565 122.820 0.009 0.000 1.930 34 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 34 A C 2.052 179.632 177.584 -0.006 0.000 1.176 34 A CA 0.824 52.854 52.037 -0.012 0.000 0.632 34 A CB -0.634 18.337 19.000 -0.049 0.000 0.819 34 A HN 0.363 nan 8.150 nan 0.000 0.445 35 Y N 0.724 120.941 120.300 -0.139 0.000 2.097 35 Y HA -0.208 4.342 4.550 -0.001 0.000 0.282 35 Y C 1.960 177.885 175.900 0.041 0.000 1.152 35 Y CA 2.005 60.072 58.100 -0.054 0.000 1.136 35 Y CB -0.392 38.024 38.460 -0.074 0.000 0.975 35 Y HN 0.215 nan 8.280 nan 0.000 0.498 36 L N 0.005 121.273 121.223 0.074 0.000 2.042 36 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 36 L C 2.739 179.570 176.870 -0.064 0.000 1.076 36 L CA 2.018 56.805 54.840 -0.089 0.000 0.749 36 L CB -0.588 41.293 42.059 -0.296 0.000 0.893 36 L HN 0.193 nan 8.230 nan 0.000 0.432 37 R N 0.222 120.726 120.500 0.007 0.000 2.075 37 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 37 R C 2.122 178.382 176.300 -0.067 0.000 1.126 37 R CA 1.696 57.810 56.100 0.023 0.000 0.963 37 R CB -0.130 30.189 30.300 0.031 0.000 0.858 37 R HN 0.351 nan 8.270 nan 0.000 0.435 38 N N 0.533 119.158 118.700 -0.125 0.000 2.120 38 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 38 N C 0.934 176.268 175.510 -0.293 0.000 1.024 38 N CA 1.453 54.403 53.050 -0.168 0.000 0.852 38 N CB -0.259 38.144 38.487 -0.140 0.000 1.003 38 N HN 0.408 nan 8.380 nan 0.000 0.424 39 N N -0.841 117.571 118.700 -0.480 0.000 2.454 39 N HA 0.045 4.785 4.740 -0.000 0.000 0.177 39 N C 0.640 175.579 175.510 -0.952 0.000 1.049 39 N CA 0.346 52.922 53.050 -0.790 0.000 0.887 39 N CB 0.127 37.916 38.487 -1.164 0.000 1.095 39 N HN 0.306 nan 8.380 nan 0.000 0.446 40 Y N 0.836 121.006 120.300 -0.217 0.000 2.467 40 Y HA 0.471 5.021 4.550 -0.000 0.000 0.250 40 Y C 0.981 176.960 175.900 0.132 0.000 1.155 40 Y CA -0.477 57.583 58.100 -0.066 0.000 1.249 40 Y CB 0.534 38.798 38.460 -0.326 0.000 1.146 40 Y HN -0.073 nan 8.280 nan 0.000 0.524 41 A N 0.420 123.308 122.820 0.113 0.000 2.269 41 A HA 0.640 4.960 4.320 -0.000 0.000 0.327 41 A C -2.594 174.997 177.584 0.012 0.000 1.112 41 A CA -1.952 50.149 52.037 0.106 0.000 0.865 41 A CB 0.342 19.392 19.000 0.082 0.000 1.227 41 A HN -0.111 nan 8.150 nan 0.000 0.498 42 P HA 0.115 nan 4.420 nan 0.000 0.270 42 P C -1.664 175.618 177.300 -0.031 0.000 1.223 42 P CA -0.699 62.387 63.100 -0.022 0.000 0.785 42 P CB 0.261 31.951 31.700 -0.017 0.000 0.923 43 P HA 0.000 nan 4.420 nan 0.000 0.222 43 P C 1.082 178.343 177.300 -0.064 0.000 1.153 43 P CA 1.269 64.360 63.100 -0.015 0.000 0.798 43 P CB 0.337 32.050 31.700 0.023 0.000 0.796 44 R N -0.101 120.327 120.500 -0.120 0.000 2.115 44 R HA 0.021 4.360 4.340 -0.000 0.000 0.230 44 R C 2.325 178.541 176.300 -0.141 0.000 1.111 44 R CA 1.380 57.377 56.100 -0.171 0.000 0.976 44 R CB -0.818 29.329 30.300 -0.255 0.000 0.870 44 R HN 0.223 nan 8.270 nan 0.000 0.445 45 G N 0.754 109.505 108.800 -0.083 0.000 3.181 45 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 45 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 45 G C -0.418 174.433 174.900 -0.082 0.000 1.182 45 G CA -0.312 44.796 45.100 0.014 0.000 0.791 45 G HN 0.144 nan 8.290 nan 0.000 0.537 46 D N 0.509 120.851 120.400 -0.097 0.000 2.336 46 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 46 D C 1.413 177.605 176.300 -0.180 0.000 1.213 46 D CA -0.323 53.611 54.000 -0.110 0.000 0.870 46 D CB 0.610 41.382 40.800 -0.048 0.000 1.076 46 D HN 0.036 nan 8.370 nan 0.000 0.483 47 L N 2.982 124.045 121.223 -0.267 0.000 2.558 47 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 47 L C 1.900 178.609 176.870 -0.267 0.000 1.128 47 L CA -0.174 54.424 54.840 -0.403 0.000 0.868 47 L CB -0.016 41.683 42.059 -0.601 0.000 1.006 47 L HN 0.538 nan 8.230 nan 0.000 0.454 48 C N -0.118 119.106 119.300 -0.126 0.000 2.450 48 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 48 C C 1.516 176.497 174.990 -0.016 0.000 1.335 48 C CA -0.036 58.956 59.018 -0.042 0.000 1.749 48 C CB -1.070 26.654 27.740 -0.026 0.000 1.963 48 C HN 0.502 nan 8.230 nan 0.000 0.501 49 N N 1.179 119.865 118.700 -0.024 0.000 2.399 49 N HA 0.135 4.875 4.740 -0.000 0.000 0.259 49 N C -1.685 173.841 175.510 0.027 0.000 1.160 49 N CA -1.540 51.519 53.050 0.015 0.000 0.946 49 N CB 0.808 39.321 38.487 0.043 0.000 1.156 49 N HN 0.127 nan 8.380 nan 0.000 0.489 50 P HA -0.086 nan 4.420 nan 0.000 0.219 50 P C 0.184 177.553 177.300 0.114 0.000 1.146 50 P CA 1.028 64.179 63.100 0.084 0.000 0.808 50 P CB 0.254 32.005 31.700 0.086 0.000 0.779 51 N N -0.821 117.948 118.700 0.115 0.000 2.461 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 51 N C 1.163 176.806 175.510 0.222 0.000 1.134 51 N CA 0.408 53.556 53.050 0.163 0.000 0.878 51 N CB -0.189 38.371 38.487 0.122 0.000 0.972 51 N HN 0.135 nan 8.380 nan 0.000 0.456 52 G N -0.074 108.808 108.800 0.135 0.000 2.616 52 G HA2 0.190 4.150 3.960 -0.000 0.000 0.268 52 G HA3 0.190 4.150 3.960 -0.000 0.000 0.268 52 G C 0.997 175.843 174.900 -0.089 0.000 1.213 52 G CA -0.499 44.647 45.100 0.076 0.000 0.926 52 G HN 0.056 nan 8.290 nan 0.000 0.523 53 V N 1.061 120.816 119.914 -0.265 0.000 2.871 53 V HA 0.080 4.200 4.120 -0.000 0.000 0.256 53 V C 2.379 178.337 176.094 -0.226 0.000 1.082 53 V CA 2.499 64.430 62.300 -0.615 0.000 1.105 53 V CB -0.600 30.932 31.823 -0.485 0.000 0.713 53 V HN 0.807 nan 8.190 nan 0.000 0.473 54 G N 0.410 109.116 108.800 -0.157 0.000 2.434 54 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 54 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 54 G C -0.197 174.649 174.900 -0.089 0.000 1.202 54 G CA 1.076 46.107 45.100 -0.116 0.000 0.788 54 G HN 0.517 nan 8.290 nan 0.000 0.539 55 P HA -0.150 nan 4.420 nan 0.000 0.215 55 P C 1.292 178.638 177.300 0.076 0.000 1.153 55 P CA 1.135 64.217 63.100 -0.030 0.000 0.853 55 P CB -0.090 31.608 31.700 -0.002 0.000 0.788 56 W N 1.163 122.380 121.300 -0.138 0.000 2.335 56 W HA -0.152 4.508 4.660 -0.000 0.000 0.311 56 W C 2.115 178.548 176.519 -0.143 0.000 1.213 56 W CA 1.718 58.977 57.345 -0.144 0.000 1.274 56 W CB -0.499 28.789 29.460 -0.287 0.000 1.148 56 W HN -0.205 nan 8.180 nan 0.000 0.498 57 K N -0.137 120.306 120.400 0.072 0.000 2.057 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 57 K C 2.024 178.542 176.600 -0.137 0.000 1.049 57 K CA 1.847 58.096 56.287 -0.062 0.000 0.931 57 K CB -0.708 31.911 32.500 0.197 0.000 0.714 57 K HN 0.278 nan 8.250 nan 0.000 0.440 58 L N 0.271 121.500 121.223 0.009 0.000 2.141 58 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 58 L C 2.664 179.495 176.870 -0.065 0.000 1.094 58 L CA 1.003 55.882 54.840 0.064 0.000 0.763 58 L CB -0.346 41.836 42.059 0.205 0.000 0.908 58 L HN 0.189 nan 8.230 nan 0.000 0.437 59 R N -0.496 119.919 120.500 -0.141 0.000 2.092 59 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 59 R C 2.437 178.494 176.300 -0.404 0.000 1.119 59 R CA 1.638 57.616 56.100 -0.203 0.000 0.970 59 R CB -0.345 29.860 30.300 -0.158 0.000 0.864 59 R HN 0.337 nan 8.270 nan 0.000 0.440 60 C N 0.497 119.367 119.300 -0.718 0.000 2.432 60 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 60 C C 2.544 176.934 174.990 -1.000 0.000 1.249 60 C CA 0.546 58.885 59.018 -1.132 0.000 1.725 60 C CB -0.882 25.695 27.740 -1.939 0.000 2.028 60 C HN 0.507 nan 8.230 nan 0.000 0.477 61 L N 1.018 121.839 121.223 -0.670 0.000 2.017 61 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 61 L C 2.904 179.713 176.870 -0.102 0.000 1.073 61 L CA 1.719 56.382 54.840 -0.295 0.000 0.745 61 L CB -0.855 41.199 42.059 -0.009 0.000 0.894 61 L HN 0.330 nan 8.230 nan 0.000 0.432 62 A N -0.358 122.426 122.820 -0.060 0.000 1.883 62 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 62 A C 2.224 179.776 177.584 -0.053 0.000 1.186 62 A CA 1.733 53.782 52.037 0.021 0.000 0.624 62 A CB -0.602 18.396 19.000 -0.003 0.000 0.822 62 A HN 0.500 nan 8.150 nan 0.000 0.444 63 Q N -0.973 118.735 119.800 -0.153 0.000 2.135 63 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 63 Q C 2.161 178.032 176.000 -0.215 0.000 0.981 63 Q CA 1.864 57.577 55.803 -0.149 0.000 0.856 63 Q CB -0.464 28.178 28.738 -0.160 0.000 0.902 63 Q HN 0.681 nan 8.270 nan 0.000 0.425 64 T N 0.539 114.873 114.554 -0.367 0.000 2.737 64 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 64 T C 1.336 175.602 174.700 -0.723 0.000 1.038 64 T CA 1.067 62.772 62.100 -0.657 0.000 1.144 64 T CB -0.292 68.085 68.868 -0.818 0.000 0.866 64 T HN 0.219 nan 8.240 nan 0.000 0.434 65 F N 1.188 120.897 119.950 -0.403 0.000 2.502 65 F HA 0.165 4.692 4.527 -0.001 0.000 0.298 65 F C 2.422 178.006 175.800 -0.359 0.000 1.111 65 F CA 0.245 57.953 58.000 -0.487 0.000 1.445 65 F CB -0.177 38.569 39.000 -0.423 0.000 1.081 65 F HN 0.128 nan 8.300 nan 0.000 0.558 66 A N -0.233 122.554 122.820 -0.055 0.000 2.167 66 A HA -0.093 4.226 4.320 -0.000 0.000 0.214 66 A C 2.129 179.697 177.584 -0.027 0.000 1.151 66 A CA 1.470 53.508 52.037 0.001 0.000 0.735 66 A CB -1.132 17.869 19.000 0.002 0.000 0.802 66 A HN 0.364 nan 8.150 nan 0.000 0.467 67 T N -4.248 110.250 114.554 -0.093 0.000 3.085 67 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 67 T C 1.615 176.307 174.700 -0.014 0.000 1.127 67 T CA 1.169 63.251 62.100 -0.031 0.000 1.103 67 T CB -0.282 68.587 68.868 0.002 0.000 0.921 67 T HN 1.536 nan 8.240 nan 0.000 0.510 68 G N 1.527 110.296 108.800 -0.051 0.000 2.189 68 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.267 68 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.267 68 G C 0.694 175.577 174.900 -0.028 0.000 0.975 68 G CA 0.548 45.641 45.100 -0.012 0.000 0.644 68 G HN 0.610 nan 8.290 nan 0.000 0.537 69 E N -0.691 119.481 120.200 -0.046 0.000 2.435 69 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 69 E C 0.500 177.013 176.600 -0.144 0.000 1.029 69 E CA 0.615 57.017 56.400 0.002 0.000 0.865 69 E CB 0.420 30.226 29.700 0.175 0.000 0.833 69 E HN 0.374 nan 8.360 nan 0.000 0.510 70 V N 1.229 120.986 119.914 -0.262 0.000 2.257 70 V HA 0.255 4.374 4.120 -0.000 0.000 0.269 70 V C -0.241 175.875 176.094 0.036 0.000 1.040 70 V CA -0.366 61.798 62.300 -0.227 0.000 0.813 70 V CB 1.000 32.575 31.823 -0.413 0.000 1.065 70 V HN -0.045 nan 8.190 nan 0.000 0.457 71 S N 2.469 118.198 115.700 0.049 0.000 2.720 71 S HA 1.008 5.478 4.470 -0.000 0.000 0.287 71 S C -0.087 174.447 174.600 -0.109 0.000 1.168 71 S CA 0.277 58.331 58.200 -0.242 0.000 0.832 71 S CB 2.181 65.291 63.200 -0.149 0.000 1.166 71 S HN 1.244 nan 8.310 nan 0.000 0.493 72 G N 0.904 109.516 108.800 -0.313 0.000 2.356 72 G HA2 0.189 4.149 3.960 -0.000 0.000 0.266 72 G HA3 0.189 4.149 3.960 -0.000 0.000 0.266 72 G C -0.303 174.596 174.900 -0.001 0.000 1.312 72 G CA 0.055 45.159 45.100 0.007 0.000 0.922 72 G HN 0.672 nan 8.290 nan 0.000 0.480 73 R N -0.757 119.845 120.500 0.170 0.000 2.142 73 R HA 0.308 4.648 4.340 -0.000 0.000 0.204 73 R C 1.083 177.547 176.300 0.274 0.000 1.059 73 R CA 1.605 57.799 56.100 0.156 0.000 1.055 73 R CB 0.119 30.477 30.300 0.096 0.000 0.976 73 R HN 0.805 nan 8.270 nan 0.000 0.483 74 T N -0.528 114.203 114.554 0.295 0.000 2.856 74 T HA 0.557 4.906 4.350 -0.000 0.000 0.283 74 T C -0.783 173.967 174.700 0.084 0.000 1.008 74 T CA -0.851 61.364 62.100 0.193 0.000 0.997 74 T CB 1.984 70.908 68.868 0.093 0.000 0.992 74 T HN 0.054 nan 8.240 nan 0.000 0.454 75 L N 2.651 123.817 121.223 -0.095 0.000 2.431 75 L HA 0.786 5.125 4.340 -0.000 0.000 0.266 75 L C -1.750 175.011 176.870 -0.183 0.000 0.978 75 L CA -0.981 53.652 54.840 -0.344 0.000 0.822 75 L CB 1.750 43.349 42.059 -0.768 0.000 1.310 75 L HN 0.851 nan 8.230 nan 0.000 0.409 76 I N 3.263 123.738 120.570 -0.159 0.000 2.436 76 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 76 I C -1.161 174.885 176.117 -0.119 0.000 1.010 76 I CA -0.591 60.645 61.300 -0.108 0.000 1.098 76 I CB 1.930 39.889 38.000 -0.069 0.000 1.266 76 I HN 0.610 nan 8.210 nan 0.000 0.434 77 D N 7.341 127.671 120.400 -0.117 0.000 2.329 77 D HA 0.332 4.972 4.640 -0.000 0.000 0.232 77 D C -0.570 175.665 176.300 -0.107 0.000 1.088 77 D CA -0.327 53.597 54.000 -0.126 0.000 0.835 77 D CB 0.977 41.686 40.800 -0.152 0.000 1.078 77 D HN 0.146 nan 8.370 nan 0.000 0.495 78 I N 3.543 124.052 120.570 -0.102 0.000 2.325 78 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 78 I C 1.398 177.453 176.117 -0.103 0.000 1.019 78 I CA -0.339 60.903 61.300 -0.096 0.000 1.302 78 I CB 0.430 38.374 38.000 -0.094 0.000 1.401 78 I HN 0.799 nan 8.210 nan 0.000 0.485 79 G N 4.736 113.473 108.800 -0.105 0.000 2.333 79 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.296 79 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.296 79 G C 0.898 175.732 174.900 -0.110 0.000 1.059 79 G CA 0.488 45.517 45.100 -0.118 0.000 1.050 79 G HN 0.659 nan 8.290 nan 0.000 0.508 80 S N -0.275 115.355 115.700 -0.116 0.000 2.400 80 S HA 0.228 4.698 4.470 -0.000 0.000 0.232 80 S C 2.459 176.990 174.600 -0.115 0.000 1.025 80 S CA 1.394 59.512 58.200 -0.135 0.000 0.993 80 S CB -0.396 62.716 63.200 -0.146 0.000 0.808 80 S HN 2.450 nan 8.310 nan 0.000 0.478 81 G N 2.108 110.839 108.800 -0.114 0.000 2.552 81 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 81 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 81 G C -2.411 172.474 174.900 -0.025 0.000 1.234 81 G CA 0.111 45.144 45.100 -0.111 0.000 0.944 81 G HN 0.357 nan 8.290 nan 0.000 0.568 82 P HA 0.234 nan 4.420 nan 0.000 0.266 82 P C 0.322 177.672 177.300 0.085 0.000 1.561 82 P CA 1.138 64.307 63.100 0.114 0.000 1.089 82 P CB 0.199 32.027 31.700 0.212 0.000 1.534 83 T N -2.708 111.794 114.554 -0.087 0.000 2.918 83 T HA 0.459 4.809 4.350 -0.000 0.000 0.286 83 T C 0.772 174.979 174.700 -0.822 0.000 1.026 83 T CA -0.575 61.268 62.100 -0.429 0.000 1.031 83 T CB 1.976 70.595 68.868 -0.414 0.000 1.046 83 T HN -0.147 nan 8.240 nan 0.000 0.479 84 V N -0.307 118.699 119.914 -1.513 0.000 3.451 84 V HA 0.222 4.341 4.120 -0.000 0.000 0.288 84 V C 1.732 177.148 176.094 -1.131 0.000 1.502 84 V CA 0.312 61.873 62.300 -1.231 0.000 1.026 84 V CB -1.648 29.341 31.823 -1.389 0.000 0.840 84 V HN 0.939 nan 8.190 nan 0.000 0.437 85 Y N 2.856 122.421 120.300 -1.224 0.000 2.315 85 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 85 Y C 2.272 178.003 175.900 -0.281 0.000 1.154 85 Y CA 1.825 59.555 58.100 -0.617 0.000 1.229 85 Y CB -0.759 37.405 38.460 -0.492 0.000 0.980 85 Y HN 0.465 nan 8.280 nan 0.000 0.540 86 Q N 1.137 120.118 119.800 -1.366 0.000 2.515 86 Q HA -0.017 4.323 4.340 -0.000 0.000 0.212 86 Q C 1.026 176.818 176.000 -0.347 0.000 0.970 86 Q CA 1.193 56.539 55.803 -0.762 0.000 0.941 86 Q CB -0.341 27.945 28.738 -0.753 0.000 0.998 86 Q HN 0.733 nan 8.270 nan 0.000 0.518 87 L N -0.158 120.849 121.223 -0.359 0.000 2.858 87 L HA 0.209 4.548 4.340 -0.000 0.000 0.251 87 L C 1.815 178.584 176.870 -0.169 0.000 1.149 87 L CA -0.175 54.526 54.840 -0.232 0.000 0.955 87 L CB 0.138 42.049 42.059 -0.246 0.000 1.289 87 L HN 0.028 nan 8.230 nan 0.000 0.542 88 L N -0.465 120.678 121.223 -0.133 0.000 2.042 88 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 88 L C 2.394 179.243 176.870 -0.034 0.000 1.076 88 L CA 1.400 56.217 54.840 -0.039 0.000 0.749 88 L CB -0.315 41.772 42.059 0.047 0.000 0.893 88 L HN 0.223 nan 8.230 nan 0.000 0.432 89 S N -0.761 114.915 115.700 -0.042 0.000 2.458 89 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 89 S C 2.063 176.425 174.600 -0.398 0.000 1.019 89 S CA 0.705 58.865 58.200 -0.066 0.000 0.937 89 S CB 0.136 63.407 63.200 0.117 0.000 0.788 89 S HN 0.437 nan 8.310 nan 0.000 0.511 90 A N 1.118 123.552 122.820 -0.644 0.000 1.968 90 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 90 A C 2.411 179.831 177.584 -0.274 0.000 1.169 90 A CA 1.308 52.726 52.037 -1.032 0.000 0.638 90 A CB -1.298 17.338 19.000 -0.606 0.000 0.812 90 A HN 0.781 nan 8.150 nan 0.000 0.446 91 C N 0.139 119.346 119.300 -0.157 0.000 2.409 91 C HA -0.047 4.413 4.460 -0.000 0.000 0.284 91 C C 2.644 177.592 174.990 -0.070 0.000 1.354 91 C CA 1.053 60.041 59.018 -0.049 0.000 1.787 91 C CB -1.804 25.917 27.740 -0.031 0.000 1.900 91 C HN 0.692 nan 8.230 nan 0.000 0.520 92 S N -1.201 114.397 115.700 -0.169 0.000 2.603 92 S HA 0.065 4.534 4.470 -0.000 0.000 0.220 92 S C 1.254 175.548 174.600 -0.510 0.000 0.967 92 S CA 0.428 58.447 58.200 -0.302 0.000 0.920 92 S CB -0.909 62.079 63.200 -0.353 0.000 0.773 92 S HN 0.871 nan 8.310 nan 0.000 0.529 93 H N -0.522 118.418 119.070 -0.217 0.000 2.986 93 H HA 0.390 4.946 4.556 -0.000 0.000 0.267 93 H C -1.007 173.873 175.328 -0.747 0.000 1.072 93 H CA -0.103 55.691 56.048 -0.422 0.000 1.202 93 H CB 0.450 29.942 29.762 -0.451 0.000 1.535 93 H HN 0.417 nan 8.280 nan 0.000 0.522 94 F N 1.422 121.367 119.950 -0.008 0.000 2.562 94 F HA 0.181 4.708 4.527 0.000 0.000 0.319 94 F C 1.199 176.987 175.800 -0.019 0.000 1.154 94 F CA -0.896 57.106 58.000 0.003 0.000 0.931 94 F CB 1.696 40.701 39.000 0.009 0.000 1.198 94 F HN -0.037 nan 8.300 nan 0.000 0.444 95 E N 0.004 120.268 120.200 0.105 0.000 2.150 95 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 95 E C -0.119 176.526 176.600 0.076 0.000 0.985 95 E CA 0.835 57.271 56.400 0.060 0.000 0.814 95 E CB 0.380 30.097 29.700 0.029 0.000 0.752 95 E HN 0.366 nan 8.360 nan 0.000 0.466 96 D N 0.780 121.247 120.400 0.111 0.000 2.425 96 D HA 0.318 4.958 4.640 -0.000 0.000 0.240 96 D C -1.125 175.217 176.300 0.069 0.000 1.080 96 D CA -0.544 53.502 54.000 0.077 0.000 0.836 96 D CB 0.996 41.834 40.800 0.064 0.000 1.125 96 D HN 0.027 nan 8.370 nan 0.000 0.525 97 I N 2.444 123.034 120.570 0.034 0.000 2.406 97 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 97 I C 0.071 176.176 176.117 -0.020 0.000 0.999 97 I CA -0.565 60.730 61.300 -0.009 0.000 1.124 97 I CB 2.283 40.273 38.000 -0.016 0.000 1.289 97 I HN 0.120 nan 8.210 nan 0.000 0.441 98 T N 7.175 121.704 114.554 -0.041 0.000 2.771 98 T HA 0.553 4.903 4.350 -0.000 0.000 0.281 98 T C -0.112 174.554 174.700 -0.057 0.000 0.982 98 T CA -0.484 61.593 62.100 -0.037 0.000 0.978 98 T CB 1.046 69.893 68.868 -0.035 0.000 0.930 98 T HN 0.373 nan 8.240 nan 0.000 0.447 99 M N 2.814 122.385 119.600 -0.049 0.000 2.478 99 M HA 0.594 5.074 4.480 -0.000 0.000 0.327 99 M C 0.259 176.525 176.300 -0.056 0.000 1.187 99 M CA -0.711 54.549 55.300 -0.067 0.000 1.022 99 M CB 2.027 34.589 32.600 -0.063 0.000 1.629 99 M HN 0.764 nan 8.290 nan 0.000 0.461 100 T N -1.518 112.995 114.554 -0.068 0.000 2.868 100 T HA 0.735 5.085 4.350 -0.000 0.000 0.306 100 T C -1.698 172.964 174.700 -0.064 0.000 1.224 100 T CA -0.836 61.230 62.100 -0.057 0.000 1.012 100 T CB 2.544 71.380 68.868 -0.054 0.000 1.221 100 T HN 0.728 nan 8.240 nan 0.000 0.499 101 D N -0.592 119.778 120.400 -0.051 0.000 2.722 101 D HA 0.349 4.988 4.640 -0.000 0.000 0.231 101 D C -0.137 176.153 176.300 -0.017 0.000 1.218 101 D CA -0.637 53.333 54.000 -0.051 0.000 0.753 101 D CB 1.331 42.086 40.800 -0.074 0.000 1.471 101 D HN 0.403 nan 8.370 nan 0.000 0.455 102 F N 2.284 122.128 119.950 -0.177 0.000 2.102 102 F HA 0.238 4.765 4.527 -0.001 0.000 0.298 102 F C 0.289 176.024 175.800 -0.108 0.000 1.105 102 F CA 1.089 58.996 58.000 -0.154 0.000 1.239 102 F CB 0.134 38.996 39.000 -0.231 0.000 0.991 102 F HN 0.319 nan 8.300 nan 0.000 0.474 103 L N 1.224 122.415 121.223 -0.054 0.000 2.290 103 L HA 0.113 4.453 4.340 -0.000 0.000 0.284 103 L C 1.539 178.373 176.870 -0.060 0.000 1.078 103 L CA -0.048 54.748 54.840 -0.073 0.000 0.815 103 L CB 1.178 43.260 42.059 0.038 0.000 1.162 103 L HN 0.174 nan 8.230 nan 0.000 0.435 104 E N 2.489 122.647 120.200 -0.069 0.000 2.077 104 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 104 E C 1.788 178.401 176.600 0.023 0.000 0.989 104 E CA 1.581 57.961 56.400 -0.033 0.000 0.800 104 E CB 0.234 29.911 29.700 -0.037 0.000 0.746 104 E HN 0.666 nan 8.360 nan 0.000 0.452 105 V N 0.070 120.019 119.914 0.057 0.000 2.568 105 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 105 V C 1.848 178.015 176.094 0.122 0.000 1.072 105 V CA 1.983 64.344 62.300 0.101 0.000 1.084 105 V CB -0.707 31.202 31.823 0.144 0.000 0.676 105 V HN 0.196 nan 8.190 nan 0.000 0.469 106 N N 0.947 119.711 118.700 0.106 0.000 2.207 106 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 106 N C 2.033 177.584 175.510 0.069 0.000 1.020 106 N CA 1.601 54.711 53.050 0.100 0.000 0.858 106 N CB -0.361 38.143 38.487 0.029 0.000 0.991 106 N HN 0.541 nan 8.380 nan 0.000 0.427 107 R N 0.932 121.453 120.500 0.036 0.000 2.120 107 R HA -0.055 4.284 4.340 -0.000 0.000 0.234 107 R C 1.976 178.312 176.300 0.061 0.000 1.123 107 R CA 0.975 57.094 56.100 0.032 0.000 0.975 107 R CB -0.133 30.170 30.300 0.005 0.000 0.866 107 R HN 0.436 nan 8.270 nan 0.000 0.446 108 Q N 0.015 119.857 119.800 0.070 0.000 2.172 108 Q HA -0.162 4.177 4.340 -0.000 0.000 0.200 108 Q C 1.811 177.882 176.000 0.119 0.000 0.964 108 Q CA 0.986 56.839 55.803 0.084 0.000 0.855 108 Q CB 0.091 28.874 28.738 0.076 0.000 0.918 108 Q HN 0.179 nan 8.270 nan 0.000 0.444 109 E N 1.082 121.364 120.200 0.137 0.000 2.077 109 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 109 E C 1.752 178.486 176.600 0.223 0.000 0.989 109 E CA 0.953 57.463 56.400 0.183 0.000 0.800 109 E CB -0.127 29.686 29.700 0.189 0.000 0.746 109 E HN 0.276 nan 8.360 nan 0.000 0.452 110 L N -0.755 120.575 121.223 0.179 0.000 2.093 110 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 110 L C 2.452 179.463 176.870 0.234 0.000 1.085 110 L CA 1.101 56.062 54.840 0.203 0.000 0.755 110 L CB -0.781 41.342 42.059 0.106 0.000 0.904 110 L HN 0.294 nan 8.230 nan 0.000 0.435 111 G N -0.188 108.708 108.800 0.159 0.000 2.440 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 111 G C 1.764 176.753 174.900 0.147 0.000 1.154 111 G CA 0.556 45.734 45.100 0.129 0.000 0.767 111 G HN 0.253 nan 8.290 nan 0.000 0.552 112 R N -1.314 119.292 120.500 0.176 0.000 2.081 112 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 112 R C 2.250 178.680 176.300 0.218 0.000 1.131 112 R CA 1.408 57.613 56.100 0.175 0.000 0.960 112 R CB -0.349 30.064 30.300 0.190 0.000 0.856 112 R HN 0.560 nan 8.270 nan 0.000 0.436 113 W N 0.847 122.232 121.300 0.141 0.000 2.418 113 W HA -0.050 4.609 4.660 -0.001 0.000 0.292 113 W C 1.449 178.042 176.519 0.123 0.000 1.213 113 W CA 0.977 58.425 57.345 0.172 0.000 1.283 113 W CB -0.147 29.460 29.460 0.245 0.000 1.119 113 W HN -0.026 nan 8.180 nan 0.000 0.542 114 L N 0.241 121.566 121.223 0.171 0.000 2.191 114 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 114 L C 2.128 178.933 176.870 -0.107 0.000 1.103 114 L CA 1.336 56.175 54.840 -0.001 0.000 0.769 114 L CB -0.685 41.438 42.059 0.107 0.000 0.908 114 L HN 0.068 nan 8.230 nan 0.000 0.438 115 Q N -0.409 119.358 119.800 -0.055 0.000 2.403 115 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 115 Q C 0.068 176.011 176.000 -0.096 0.000 0.932 115 Q CA -0.050 55.719 55.803 -0.056 0.000 0.945 115 Q CB 0.334 29.068 28.738 -0.006 0.000 1.045 115 Q HN 0.283 nan 8.270 nan 0.000 0.511 116 E N 1.348 121.440 120.200 -0.181 0.000 2.476 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.251 116 E C -1.127 175.432 176.600 -0.068 0.000 1.130 116 E CA 0.045 56.330 56.400 -0.192 0.000 0.736 116 E CB -0.620 28.973 29.700 -0.179 0.000 1.298 116 E HN 0.441 nan 8.360 nan 0.000 0.400 117 E N -0.554 119.635 120.200 -0.018 0.000 2.366 117 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 117 E C -1.612 175.013 176.600 0.042 0.000 1.051 117 E CA -1.498 54.915 56.400 0.021 0.000 0.884 117 E CB 0.653 30.380 29.700 0.045 0.000 1.006 117 E HN 0.079 nan 8.360 nan 0.000 0.417 118 P HA -0.096 nan 4.420 nan 0.000 0.218 118 P C 1.136 178.465 177.300 0.048 0.000 1.149 118 P CA 0.875 63.998 63.100 0.039 0.000 0.817 118 P CB 0.196 31.912 31.700 0.027 0.000 0.785 119 G N -0.530 108.305 108.800 0.058 0.000 2.679 119 G HA2 0.088 4.048 3.960 -0.000 0.000 0.212 119 G HA3 0.088 4.048 3.960 -0.000 0.000 0.212 119 G C 0.668 175.632 174.900 0.108 0.000 1.137 119 G CA 0.332 45.473 45.100 0.068 0.000 0.787 119 G HN 0.440 nan 8.290 nan 0.000 0.534 120 A N -0.128 122.779 122.820 0.145 0.000 2.366 120 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 120 A C -0.260 177.467 177.584 0.238 0.000 1.084 120 A CA -0.695 51.491 52.037 0.249 0.000 0.794 120 A CB 0.256 19.460 19.000 0.339 0.000 1.034 120 A HN 0.252 nan 8.150 nan 0.000 0.491 121 F N 1.367 121.394 119.950 0.128 0.000 2.572 121 F HA 0.190 4.717 4.527 -0.001 0.000 0.370 121 F C 0.749 176.479 175.800 -0.116 0.000 1.103 121 F CA 0.198 58.138 58.000 -0.101 0.000 1.286 121 F CB 0.390 39.213 39.000 -0.294 0.000 1.105 121 F HN 0.660 nan 8.300 nan 0.000 0.583 122 N N 5.518 123.757 118.700 -0.768 0.000 2.415 122 N HA 0.076 4.816 4.740 -0.000 0.000 0.246 122 N C -0.594 174.658 175.510 -0.430 0.000 1.078 122 N CA -0.339 52.478 53.050 -0.389 0.000 0.942 122 N CB 0.133 38.412 38.487 -0.347 0.000 1.140 122 N HN 0.665 nan 8.380 nan 0.000 0.501 123 W N 1.946 123.347 121.300 0.168 0.000 3.316 123 W HA 0.116 4.775 4.660 -0.000 0.000 0.327 123 W C 2.051 178.668 176.519 0.163 0.000 1.232 123 W CA -0.202 57.253 57.345 0.183 0.000 1.805 123 W CB 0.052 29.517 29.460 0.008 0.000 1.090 123 W HN 0.665 nan 8.180 nan 0.000 0.654 124 S N 0.160 115.931 115.700 0.119 0.000 2.402 124 S HA -0.277 4.193 4.470 -0.000 0.000 0.233 124 S C 1.836 176.272 174.600 -0.274 0.000 1.030 124 S CA 1.177 59.178 58.200 -0.331 0.000 1.003 124 S CB -0.356 62.227 63.200 -1.029 0.000 0.813 124 S HN 0.118 nan 8.310 nan 0.000 0.477 125 M N 0.254 119.809 119.600 -0.076 0.000 2.132 125 M HA 0.008 4.488 4.480 -0.000 0.000 0.263 125 M C 2.025 178.340 176.300 0.024 0.000 1.065 125 M CA 1.408 56.663 55.300 -0.075 0.000 1.122 125 M CB -1.476 31.069 32.600 -0.092 0.000 1.365 125 M HN 0.368 nan 8.290 nan 0.000 0.411 126 Y N 0.490 120.885 120.300 0.159 0.000 2.220 126 Y HA -0.084 4.465 4.550 -0.001 0.000 0.291 126 Y C 2.818 178.851 175.900 0.221 0.000 1.129 126 Y CA 1.378 59.626 58.100 0.245 0.000 1.161 126 Y CB -1.000 37.700 38.460 0.400 0.000 0.997 126 Y HN 0.229 nan 8.280 nan 0.000 0.522 127 S N -0.248 115.673 115.700 0.368 0.000 2.368 127 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 127 S C 2.012 176.773 174.600 0.269 0.000 1.030 127 S CA 1.613 60.005 58.200 0.320 0.000 0.999 127 S CB -0.399 63.049 63.200 0.414 0.000 0.844 127 S HN 0.441 nan 8.310 nan 0.000 0.459 128 Q N 1.156 121.053 119.800 0.161 0.000 2.079 128 Q HA -0.164 4.175 4.340 -0.000 0.000 0.200 128 Q C 1.807 177.885 176.000 0.129 0.000 0.974 128 Q CA 1.940 57.832 55.803 0.148 0.000 0.840 128 Q CB -0.607 28.123 28.738 -0.013 0.000 0.898 128 Q HN 0.704 nan 8.270 nan 0.000 0.430 129 H N -0.545 118.550 119.070 0.042 0.000 2.357 129 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 129 H C 1.673 177.035 175.328 0.057 0.000 1.082 129 H CA 1.866 57.928 56.048 0.023 0.000 1.342 129 H CB -0.231 29.509 29.762 -0.037 0.000 1.389 129 H HN 0.380 nan 8.280 nan 0.000 0.511 130 A N -0.378 122.530 122.820 0.147 0.000 1.877 130 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 130 A C 2.699 180.309 177.584 0.044 0.000 1.186 130 A CA 1.515 53.614 52.037 0.103 0.000 0.620 130 A CB -1.212 17.881 19.000 0.154 0.000 0.822 130 A HN 0.633 nan 8.150 nan 0.000 0.443 131 C N -1.350 117.997 119.300 0.078 0.000 2.425 131 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 131 C C 2.527 177.521 174.990 0.007 0.000 1.280 131 C CA 1.090 60.146 59.018 0.064 0.000 1.744 131 C CB -1.471 26.342 27.740 0.122 0.000 1.989 131 C HN 0.670 nan 8.230 nan 0.000 0.491 132 L N 2.016 123.215 121.223 -0.040 0.000 2.012 132 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 132 L C 2.254 179.047 176.870 -0.129 0.000 1.073 132 L CA 2.136 56.916 54.840 -0.101 0.000 0.748 132 L CB -0.652 41.290 42.059 -0.195 0.000 0.891 132 L HN 0.534 nan 8.230 nan 0.000 0.431 133 I N -4.380 116.079 120.570 -0.184 0.000 2.876 133 I HA -0.052 4.118 4.170 -0.000 0.000 0.264 133 I C 1.866 177.951 176.117 -0.053 0.000 1.204 133 I CA 0.798 62.021 61.300 -0.128 0.000 1.485 133 I CB -0.603 37.308 38.000 -0.148 0.000 1.103 133 I HN 0.244 nan 8.210 nan 0.000 0.446 134 E N 1.906 122.089 120.200 -0.028 0.000 2.268 134 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 134 E C 1.499 178.099 176.600 -0.000 0.000 0.995 134 E CA 0.703 57.105 56.400 0.003 0.000 0.836 134 E CB -0.155 29.558 29.700 0.021 0.000 0.763 134 E HN 0.759 nan 8.360 nan 0.000 0.491 135 G N 1.618 110.412 108.800 -0.011 0.000 2.249 135 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.273 135 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.273 135 G C 0.490 175.390 174.900 -0.000 0.000 1.036 135 G CA 0.859 45.955 45.100 -0.007 0.000 0.824 135 G HN 0.269 nan 8.290 nan 0.000 0.504 136 K N -0.556 119.845 120.400 0.002 0.000 2.387 136 K HA 0.439 4.759 4.320 -0.000 0.000 0.203 136 K C 1.788 178.388 176.600 0.001 0.000 1.030 136 K CA 0.172 56.458 56.287 -0.001 0.000 1.099 136 K CB 0.707 33.204 32.500 -0.005 0.000 0.863 136 K HN 1.190 nan 8.250 nan 0.000 0.529 137 G N 2.496 111.299 108.800 0.006 0.000 2.168 137 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 137 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 137 G C -0.133 174.775 174.900 0.013 0.000 0.997 137 G CA 0.506 45.612 45.100 0.010 0.000 0.708 137 G HN 0.487 nan 8.290 nan 0.000 0.520 138 E N 0.151 120.361 120.200 0.017 0.000 2.373 138 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 138 E C 1.321 177.946 176.600 0.041 0.000 1.032 138 E CA -0.252 56.159 56.400 0.018 0.000 0.889 138 E CB 0.312 30.024 29.700 0.019 0.000 0.984 138 E HN 0.716 nan 8.360 nan 0.000 0.425 139 C N 5.507 124.815 119.300 0.014 0.000 2.466 139 C HA 0.354 4.814 4.460 -0.000 0.000 0.379 139 C C 1.807 176.824 174.990 0.046 0.000 1.251 139 C CA -0.767 58.255 59.018 0.006 0.000 2.263 139 C CB -0.257 27.423 27.740 -0.101 0.000 2.511 139 C HN 1.082 nan 8.230 nan 0.000 0.573 140 W N 1.838 123.173 121.300 0.059 0.000 2.350 140 W HA -0.115 4.545 4.660 -0.000 0.000 0.289 140 W C 1.371 177.948 176.519 0.097 0.000 1.215 140 W CA 1.435 58.834 57.345 0.091 0.000 1.236 140 W CB -1.144 28.387 29.460 0.118 0.000 1.130 140 W HN 0.786 nan 8.180 nan 0.000 0.541 141 Q N 1.099 120.566 119.800 -0.556 0.000 2.170 141 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 141 Q C 1.764 177.672 176.000 -0.153 0.000 0.976 141 Q CA 2.223 57.726 55.803 -0.501 0.000 0.858 141 Q CB -0.483 27.811 28.738 -0.741 0.000 0.907 141 Q HN 0.174 nan 8.270 nan 0.000 0.433 142 D N 0.057 120.390 120.400 -0.112 0.000 2.149 142 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 142 D C 1.584 177.895 176.300 0.019 0.000 0.972 142 D CA 0.947 54.918 54.000 -0.048 0.000 0.835 142 D CB -0.058 40.713 40.800 -0.048 0.000 0.966 142 D HN 0.193 nan 8.370 nan 0.000 0.476 143 K N 0.975 121.421 120.400 0.076 0.000 2.057 143 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 143 K C 1.788 178.490 176.600 0.170 0.000 1.049 143 K CA 1.123 57.480 56.287 0.116 0.000 0.931 143 K CB 0.156 32.752 32.500 0.160 0.000 0.714 143 K HN 0.062 nan 8.250 nan 0.000 0.440 144 E N 0.050 120.401 120.200 0.253 0.000 2.150 144 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 144 E C 2.159 178.861 176.600 0.170 0.000 0.985 144 E CA 0.714 57.322 56.400 0.348 0.000 0.814 144 E CB -0.024 29.963 29.700 0.479 0.000 0.752 144 E HN 0.279 nan 8.360 nan 0.000 0.466 145 R N 1.290 121.830 120.500 0.067 0.000 2.092 145 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 145 R C 2.364 178.674 176.300 0.017 0.000 1.119 145 R CA 1.634 57.733 56.100 -0.001 0.000 0.970 145 R CB -0.013 30.267 30.300 -0.033 0.000 0.864 145 R HN 0.141 nan 8.270 nan 0.000 0.440 146 Q N 0.197 120.019 119.800 0.036 0.000 2.083 146 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 146 Q C 2.058 178.090 176.000 0.053 0.000 0.969 146 Q CA 1.296 57.114 55.803 0.026 0.000 0.838 146 Q CB -0.111 28.633 28.738 0.010 0.000 0.900 146 Q HN 0.334 nan 8.270 nan 0.000 0.436 147 L N 1.141 122.428 121.223 0.106 0.000 2.046 147 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 147 L C 2.210 179.177 176.870 0.163 0.000 1.077 147 L CA 1.820 56.744 54.840 0.141 0.000 0.747 147 L CB -0.442 41.753 42.059 0.227 0.000 0.896 147 L HN 0.158 nan 8.230 nan 0.000 0.432 148 R N -0.696 119.899 120.500 0.158 0.000 2.120 148 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 148 R C 2.142 178.467 176.300 0.041 0.000 1.123 148 R CA 1.145 57.292 56.100 0.079 0.000 0.975 148 R CB -0.532 29.717 30.300 -0.084 0.000 0.866 148 R HN 0.535 nan 8.270 nan 0.000 0.446 149 A N 1.183 124.020 122.820 0.029 0.000 1.930 149 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 149 A C 1.924 179.522 177.584 0.023 0.000 1.176 149 A CA 0.735 52.781 52.037 0.014 0.000 0.632 149 A CB -0.067 18.935 19.000 0.003 0.000 0.819 149 A HN 0.120 nan 8.150 nan 0.000 0.445 150 R N -0.291 120.229 120.500 0.033 0.000 2.236 150 R HA 0.081 4.420 4.340 -0.000 0.000 0.208 150 R C -0.009 176.312 176.300 0.035 0.000 1.036 150 R CA 0.241 56.361 56.100 0.034 0.000 1.001 150 R CB -0.664 29.658 30.300 0.037 0.000 0.896 150 R HN 0.302 nan 8.270 nan 0.000 0.464 151 V N 3.866 123.806 119.914 0.044 0.000 2.397 151 V HA 0.018 4.138 4.120 -0.000 0.000 0.262 151 V C 1.073 177.185 176.094 0.031 0.000 1.047 151 V CA 0.410 62.733 62.300 0.038 0.000 1.003 151 V CB 0.921 32.783 31.823 0.066 0.000 1.037 151 V HN 0.079 nan 8.190 nan 0.000 0.480 152 K N 5.158 125.570 120.400 0.020 0.000 2.393 152 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 152 K C 0.601 177.208 176.600 0.012 0.000 1.026 152 K CA 0.277 56.573 56.287 0.016 0.000 1.064 152 K CB 0.226 32.735 32.500 0.015 0.000 0.833 152 K HN 0.832 nan 8.250 nan 0.000 0.521 153 R N -1.988 118.517 120.500 0.009 0.000 2.739 153 R HA 0.332 4.671 4.340 -0.000 0.000 0.266 153 R C -1.590 174.710 176.300 0.000 0.000 1.044 153 R CA -0.717 55.386 56.100 0.005 0.000 0.885 153 R CB 0.739 31.039 30.300 -0.000 0.000 1.260 153 R HN -0.225 nan 8.270 nan 0.000 0.477 154 V N 3.402 123.317 119.914 0.001 0.000 2.357 154 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 154 V C -0.267 175.819 176.094 -0.013 0.000 1.015 154 V CA -0.579 61.718 62.300 -0.005 0.000 0.827 154 V CB 1.188 33.018 31.823 0.010 0.000 1.018 154 V HN 0.522 nan 8.190 nan 0.000 0.432 155 L N 5.896 127.105 121.223 -0.022 0.000 2.322 155 L HA 0.662 5.001 4.340 -0.000 0.000 0.269 155 L C -2.521 174.329 176.870 -0.034 0.000 1.012 155 L CA -2.168 52.656 54.840 -0.026 0.000 0.815 155 L CB 2.238 44.282 42.059 -0.024 0.000 1.295 155 L HN 0.337 nan 8.230 nan 0.000 0.438 156 P HA 0.398 nan 4.420 nan 0.000 0.274 156 P C -1.062 176.222 177.300 -0.027 0.000 1.231 156 P CA -0.135 62.932 63.100 -0.054 0.000 0.790 156 P CB 1.151 32.806 31.700 -0.075 0.000 0.951 157 I N 1.032 121.605 120.570 0.005 0.000 2.842 157 I HA 0.409 4.579 4.170 -0.000 0.000 0.297 157 I C -1.960 174.236 176.117 0.132 0.000 1.380 157 I CA -0.607 60.712 61.300 0.033 0.000 1.018 157 I CB 2.504 40.499 38.000 -0.009 0.000 1.311 157 I HN 0.179 nan 8.210 nan 0.000 0.439 158 D N 5.389 125.844 120.400 0.091 0.000 2.402 158 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 158 D C 0.644 176.920 176.300 -0.040 0.000 1.294 158 D CA -0.368 53.685 54.000 0.089 0.000 0.948 158 D CB 1.931 42.852 40.800 0.201 0.000 1.202 158 D HN 0.362 nan 8.370 nan 0.000 0.561 159 V N 2.274 122.081 119.914 -0.179 0.000 3.026 159 V HA -0.097 4.023 4.120 -0.000 0.000 0.265 159 V C 1.378 177.449 176.094 -0.039 0.000 1.121 159 V CA 1.146 63.346 62.300 -0.167 0.000 1.142 159 V CB -0.760 30.894 31.823 -0.282 0.000 0.730 159 V HN 0.517 nan 8.190 nan 0.000 0.503 160 H N -0.224 118.901 119.070 0.091 0.000 2.548 160 H HA 0.254 4.810 4.556 -0.000 0.000 0.268 160 H C 0.756 176.131 175.328 0.077 0.000 0.975 160 H CA 0.410 56.555 56.048 0.161 0.000 1.195 160 H CB 0.148 29.940 29.762 0.051 0.000 1.397 160 H HN 0.529 nan 8.280 nan 0.000 0.572 161 Q N 0.636 120.451 119.800 0.025 0.000 2.259 161 Q HA 0.139 4.478 4.340 -0.000 0.000 0.246 161 Q C -1.638 174.058 176.000 -0.507 0.000 0.920 161 Q CA -2.118 53.589 55.803 -0.159 0.000 0.895 161 Q CB 0.987 29.690 28.738 -0.058 0.000 1.220 161 Q HN 0.073 nan 8.270 nan 0.000 0.439 162 P HA -0.149 nan 4.420 nan 0.000 0.218 162 P C -0.321 176.822 177.300 -0.260 0.000 1.146 162 P CA 1.478 64.260 63.100 -0.530 0.000 0.813 162 P CB 0.396 31.950 31.700 -0.244 0.000 0.778 163 Q N -1.352 118.347 119.800 -0.169 0.000 2.607 163 Q HA 0.196 4.536 4.340 -0.000 0.000 0.247 163 Q C -2.045 173.915 176.000 -0.067 0.000 1.033 163 Q CA -1.868 53.883 55.803 -0.085 0.000 0.769 163 Q CB 1.189 29.893 28.738 -0.057 0.000 1.169 163 Q HN 0.106 nan 8.270 nan 0.000 0.508 164 P HA -0.212 nan 4.420 nan 0.000 0.217 164 P C 0.732 178.021 177.300 -0.017 0.000 1.151 164 P CA 1.376 64.459 63.100 -0.029 0.000 0.849 164 P CB 0.311 32.000 31.700 -0.018 0.000 0.787 165 L N -3.152 118.058 121.223 -0.020 0.000 2.567 165 L HA 0.289 4.628 4.340 -0.000 0.000 0.225 165 L C 1.155 178.015 176.870 -0.016 0.000 1.119 165 L CA 0.161 54.990 54.840 -0.017 0.000 0.871 165 L CB -0.859 41.189 42.059 -0.019 0.000 1.036 165 L HN 0.103 nan 8.230 nan 0.000 0.459 166 G N 0.145 108.934 108.800 -0.019 0.000 2.712 166 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.683 166 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.683 166 G C -0.521 174.368 174.900 -0.019 0.000 1.320 166 G CA -0.560 44.529 45.100 -0.018 0.000 0.847 166 G HN 0.310 nan 8.290 nan 0.000 0.553 167 A N -0.466 122.344 122.820 -0.017 0.000 2.327 167 A HA 0.835 5.155 4.320 -0.000 0.000 0.283 167 A C 1.717 179.294 177.584 -0.012 0.000 1.127 167 A CA 1.383 53.411 52.037 -0.015 0.000 0.810 167 A CB 0.560 19.552 19.000 -0.015 0.000 1.066 167 A HN 2.920 nan 8.150 nan 0.000 0.492 168 G N 1.620 110.413 108.800 -0.011 0.000 2.249 168 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.273 168 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.273 168 G C 0.516 175.411 174.900 -0.009 0.000 1.036 168 G CA 0.809 45.904 45.100 -0.008 0.000 0.824 168 G HN 2.095 nan 8.290 nan 0.000 0.504 169 S N -0.672 115.022 115.700 -0.010 0.000 2.600 169 S HA 0.585 5.055 4.470 -0.000 0.000 0.265 169 S C -0.217 174.379 174.600 -0.008 0.000 1.325 169 S CA -0.273 57.921 58.200 -0.010 0.000 1.002 169 S CB 1.484 64.676 63.200 -0.013 0.000 0.921 169 S HN 0.034 nan 8.310 nan 0.000 0.554 170 P HA 0.167 nan 4.420 nan 0.000 0.217 170 P C 0.328 177.626 177.300 -0.003 0.000 1.151 170 P CA 1.059 64.156 63.100 -0.005 0.000 0.828 170 P CB -0.447 31.250 31.700 -0.005 0.000 0.788 171 A N 1.330 124.146 122.820 -0.006 0.000 2.591 171 A HA 0.056 4.376 4.320 -0.000 0.000 0.244 171 A C -1.992 175.591 177.584 -0.000 0.000 1.031 171 A CA -0.336 51.697 52.037 -0.005 0.000 0.767 171 A CB -1.189 17.805 19.000 -0.011 0.000 0.942 171 A HN 0.121 nan 8.150 nan 0.000 0.514 172 P HA 0.301 nan 4.420 nan 0.000 0.269 172 P C -0.820 176.487 177.300 0.012 0.000 1.263 172 P CA 0.413 63.520 63.100 0.012 0.000 0.813 172 P CB 0.292 32.005 31.700 0.021 0.000 0.868 173 L N 5.903 127.131 121.223 0.008 0.000 2.334 173 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 173 L C -1.577 175.299 176.870 0.010 0.000 1.013 173 L CA -1.978 52.867 54.840 0.007 0.000 0.816 173 L CB 1.563 43.622 42.059 0.000 0.000 1.278 173 L HN 0.246 nan 8.230 nan 0.000 0.431 174 P HA 0.413 nan 4.420 nan 0.000 0.286 174 P C -0.891 176.425 177.300 0.025 0.000 1.261 174 P CA -0.469 62.638 63.100 0.012 0.000 0.821 174 P CB 1.669 33.373 31.700 0.007 0.000 1.013 175 A N 1.694 124.528 122.820 0.023 0.000 2.332 175 A HA 0.158 4.478 4.320 -0.000 0.000 0.258 175 A C 0.962 178.585 177.584 0.066 0.000 1.087 175 A CA -0.297 51.761 52.037 0.035 0.000 0.802 175 A CB -0.004 18.997 19.000 0.001 0.000 1.042 175 A HN 0.591 nan 8.150 nan 0.000 0.489 176 D N -0.099 120.372 120.400 0.118 0.000 2.289 176 D HA 0.308 4.947 4.640 -0.000 0.000 0.207 176 D C 0.544 176.969 176.300 0.208 0.000 0.966 176 D CA 1.673 55.793 54.000 0.199 0.000 0.868 176 D CB 0.248 41.248 40.800 0.335 0.000 0.943 176 D HN 0.703 nan 8.370 nan 0.000 0.514 177 A N 0.020 122.878 122.820 0.064 0.000 2.612 177 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 177 A C -1.657 175.872 177.584 -0.092 0.000 1.075 177 A CA -0.606 51.433 52.037 0.004 0.000 0.680 177 A CB 1.192 20.137 19.000 -0.091 0.000 1.279 177 A HN 0.037 nan 8.150 nan 0.000 0.411 178 L N 0.939 122.141 121.223 -0.035 0.000 2.381 178 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 178 L C -1.061 175.769 176.870 -0.067 0.000 0.997 178 L CA -1.055 53.751 54.840 -0.058 0.000 0.818 178 L CB 2.179 44.231 42.059 -0.011 0.000 1.310 178 L HN 0.496 nan 8.230 nan 0.000 0.416 179 V N 1.238 121.097 119.914 -0.091 0.000 2.656 179 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 179 V C -0.512 175.523 176.094 -0.098 0.000 1.051 179 V CA -0.461 61.789 62.300 -0.083 0.000 0.893 179 V CB 2.025 33.799 31.823 -0.082 0.000 0.999 179 V HN 0.760 nan 8.190 nan 0.000 0.426 180 S N 2.668 118.308 115.700 -0.099 0.000 2.603 180 S HA 0.801 5.270 4.470 -0.000 0.000 0.274 180 S C -0.935 173.598 174.600 -0.112 0.000 1.168 180 S CA 0.059 58.198 58.200 -0.102 0.000 0.963 180 S CB 1.375 64.515 63.200 -0.101 0.000 1.078 180 S HN 1.318 nan 8.310 nan 0.000 0.477 181 A N 3.169 125.942 122.820 -0.078 0.000 2.335 181 A HA 0.782 5.101 4.320 -0.000 0.000 0.304 181 A C -0.150 177.492 177.584 0.098 0.000 1.118 181 A CA -0.568 51.419 52.037 -0.084 0.000 0.757 181 A CB -0.219 18.829 19.000 0.081 0.000 1.188 181 A HN 1.420 nan 8.150 nan 0.000 0.460 182 F N 0.346 120.300 119.950 0.006 0.000 3.100 182 F HA -0.312 4.215 4.527 -0.000 0.000 0.283 182 F C 1.539 177.350 175.800 0.019 0.000 0.900 182 F CA 0.908 58.920 58.000 0.021 0.000 1.010 182 F CB -1.718 37.319 39.000 0.062 0.000 1.029 182 F HN 0.708 nan 8.300 nan 0.000 0.637 183 C N -0.258 119.104 119.300 0.103 0.000 2.598 183 C HA 0.162 4.621 4.460 -0.000 0.000 0.291 183 C C 2.586 177.591 174.990 0.026 0.000 1.437 183 C CA 0.877 59.910 59.018 0.024 0.000 1.864 183 C CB -1.060 26.643 27.740 -0.061 0.000 2.068 183 C HN 0.517 nan 8.230 nan 0.000 0.618 184 L N 2.192 123.417 121.223 0.003 0.000 1.978 184 L HA -0.175 4.165 4.340 -0.000 0.000 0.218 184 L C 2.878 179.898 176.870 0.249 0.000 1.075 184 L CA 2.566 57.390 54.840 -0.026 0.000 0.767 184 L CB -1.109 40.764 42.059 -0.311 0.000 0.890 184 L HN 0.593 nan 8.230 nan 0.000 0.434 185 E N 0.951 121.443 120.200 0.487 0.000 2.338 185 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 185 E C 1.754 178.544 176.600 0.316 0.000 1.007 185 E CA 1.344 58.027 56.400 0.472 0.000 0.849 185 E CB -0.109 29.807 29.700 0.360 0.000 0.774 185 E HN 0.467 nan 8.360 nan 0.000 0.506 186 A N 1.234 124.221 122.820 0.279 0.000 2.251 186 A HA 0.181 4.501 4.320 -0.000 0.000 0.209 186 A C 1.882 179.692 177.584 0.377 0.000 1.187 186 A CA 0.664 52.897 52.037 0.327 0.000 0.823 186 A CB 0.066 19.239 19.000 0.288 0.000 0.846 186 A HN 0.285 nan 8.150 nan 0.000 0.486 187 V N -4.687 115.375 119.914 0.247 0.000 3.337 187 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 187 V C 0.075 176.352 176.094 0.305 0.000 1.505 187 V CA 0.070 62.501 62.300 0.218 0.000 1.072 187 V CB -0.005 31.770 31.823 -0.079 0.000 0.929 187 V HN 0.103 nan 8.190 nan 0.000 0.455 188 S N 2.636 118.510 115.700 0.290 0.000 2.433 188 S HA 0.563 5.033 4.470 -0.000 0.000 0.310 188 S C -1.828 172.899 174.600 0.212 0.000 1.097 188 S CA -0.612 57.768 58.200 0.299 0.000 1.103 188 S CB 1.881 65.281 63.200 0.332 0.000 0.992 188 S HN 0.264 nan 8.310 nan 0.000 0.469 189 P HA -0.049 nan 4.420 nan 0.000 0.216 189 P C -0.089 177.269 177.300 0.097 0.000 1.153 189 P CA 1.276 64.435 63.100 0.099 0.000 0.848 189 P CB 0.093 31.820 31.700 0.045 0.000 0.787 190 D N -3.572 116.888 120.400 0.100 0.000 2.610 190 D HA 0.086 4.726 4.640 -0.000 0.000 0.271 190 D C 0.573 176.938 176.300 0.109 0.000 1.174 190 D CA -0.849 53.201 54.000 0.083 0.000 0.949 190 D CB -0.001 40.832 40.800 0.055 0.000 1.430 190 D HN -0.262 nan 8.370 nan 0.000 0.467 191 L N 0.851 122.114 121.223 0.066 0.000 2.081 191 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 191 L C 2.140 179.090 176.870 0.133 0.000 1.080 191 L CA 2.678 57.560 54.840 0.070 0.000 0.754 191 L CB -1.073 40.984 42.059 -0.004 0.000 0.893 191 L HN 0.662 nan 8.230 nan 0.000 0.433 192 A N -2.119 120.754 122.820 0.087 0.000 1.969 192 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 192 A C 2.522 180.154 177.584 0.080 0.000 1.169 192 A CA 1.765 53.846 52.037 0.072 0.000 0.635 192 A CB -0.886 18.140 19.000 0.044 0.000 0.810 192 A HN 0.503 nan 8.150 nan 0.000 0.445 193 S N -1.653 114.109 115.700 0.103 0.000 2.371 193 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 193 S C 1.722 176.406 174.600 0.141 0.000 1.029 193 S CA 1.269 59.535 58.200 0.110 0.000 0.978 193 S CB -0.513 62.753 63.200 0.110 0.000 0.833 193 S HN 0.566 nan 8.310 nan 0.000 0.466 194 F N 2.392 122.364 119.950 0.037 0.000 2.095 194 F HA -0.161 4.365 4.527 -0.000 0.000 0.298 194 F C 2.475 178.261 175.800 -0.025 0.000 1.104 194 F CA 2.361 60.373 58.000 0.020 0.000 1.232 194 F CB -0.742 38.269 39.000 0.019 0.000 0.987 194 F HN 0.271 nan 8.300 nan 0.000 0.475 195 Q N 0.692 120.593 119.800 0.169 0.000 2.096 195 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 195 Q C 2.289 178.217 176.000 -0.119 0.000 0.982 195 Q CA 1.984 57.812 55.803 0.041 0.000 0.850 195 Q CB -0.293 28.493 28.738 0.080 0.000 0.901 195 Q HN 0.405 nan 8.270 nan 0.000 0.422 196 R N -0.531 119.882 120.500 -0.145 0.000 2.075 196 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 196 R C 2.305 178.190 176.300 -0.692 0.000 1.126 196 R CA 1.082 56.973 56.100 -0.348 0.000 0.963 196 R CB -0.553 29.613 30.300 -0.223 0.000 0.858 196 R HN 0.353 nan 8.270 nan 0.000 0.435 197 A N 1.443 124.014 122.820 -0.415 0.000 1.940 197 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 197 A C 2.088 179.476 177.584 -0.326 0.000 1.176 197 A CA 1.128 52.955 52.037 -0.351 0.000 0.631 197 A CB -0.448 18.392 19.000 -0.267 0.000 0.814 197 A HN 0.221 nan 8.150 nan 0.000 0.446 198 L N 0.152 121.160 121.223 -0.359 0.000 2.046 198 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 198 L C 1.552 178.356 176.870 -0.110 0.000 1.077 198 L CA 2.426 57.113 54.840 -0.255 0.000 0.747 198 L CB -0.750 41.145 42.059 -0.273 0.000 0.896 198 L HN 0.337 nan 8.230 nan 0.000 0.432 199 D N -1.252 119.058 120.400 -0.151 0.000 2.144 199 D HA -0.192 4.447 4.640 -0.000 0.000 0.199 199 D C 1.996 178.314 176.300 0.030 0.000 0.984 199 D CA 1.683 55.645 54.000 -0.063 0.000 0.834 199 D CB -0.235 40.515 40.800 -0.083 0.000 0.955 199 D HN 0.595 nan 8.370 nan 0.000 0.465 200 H N 0.552 119.604 119.070 -0.030 0.000 2.293 200 H HA -0.039 4.516 4.556 -0.001 0.000 0.300 200 H C 2.423 177.730 175.328 -0.036 0.000 1.082 200 H CA 1.096 57.125 56.048 -0.032 0.000 1.308 200 H CB -0.096 29.643 29.762 -0.038 0.000 1.375 200 H HN 0.200 nan 8.280 nan 0.000 0.495 201 I N -0.790 119.826 120.570 0.076 0.000 2.614 201 I HA -0.125 4.045 4.170 -0.000 0.000 0.258 201 I C 1.646 177.788 176.117 0.041 0.000 1.189 201 I CA 1.294 62.610 61.300 0.026 0.000 1.462 201 I CB -0.328 37.657 38.000 -0.024 0.000 1.092 201 I HN 0.040 nan 8.210 nan 0.000 0.442 202 T N 1.270 115.861 114.554 0.060 0.000 2.962 202 T HA -0.110 4.239 4.350 -0.000 0.000 0.270 202 T C 1.901 176.603 174.700 0.003 0.000 1.088 202 T CA 1.933 64.071 62.100 0.063 0.000 1.127 202 T CB -0.542 68.359 68.868 0.055 0.000 0.883 202 T HN 0.714 nan 8.240 nan 0.000 0.493 203 T N 0.456 115.019 114.554 0.015 0.000 3.072 203 T HA 0.118 4.467 4.350 -0.000 0.000 0.266 203 T C 1.693 176.391 174.700 -0.003 0.000 1.127 203 T CA 0.523 62.623 62.100 0.000 0.000 1.107 203 T CB -0.496 68.380 68.868 0.012 0.000 0.910 203 T HN 0.343 nan 8.240 nan 0.000 0.513 204 L N -0.475 120.751 121.223 0.004 0.000 2.529 204 L HA 0.417 4.757 4.340 -0.000 0.000 0.223 204 L C 0.559 177.432 176.870 0.005 0.000 1.113 204 L CA -0.239 54.602 54.840 0.001 0.000 0.861 204 L CB -0.046 42.013 42.059 -0.001 0.000 1.012 204 L HN 0.248 nan 8.230 nan 0.000 0.461 205 L N 1.484 122.711 121.223 0.006 0.000 2.275 205 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 205 L C 0.625 177.488 176.870 -0.012 0.000 1.046 205 L CA -0.412 54.436 54.840 0.012 0.000 0.805 205 L CB 0.947 43.031 42.059 0.042 0.000 1.193 205 L HN 0.169 nan 8.230 nan 0.000 0.426 206 R N 4.766 125.269 120.500 0.004 0.000 2.694 206 R HA 0.356 4.695 4.340 -0.000 0.000 0.268 206 R C -2.379 173.901 176.300 -0.033 0.000 1.061 206 R CA -1.246 54.851 56.100 -0.006 0.000 1.133 206 R CB -0.520 29.792 30.300 0.019 0.000 1.020 206 R HN 0.420 nan 8.270 nan 0.000 0.475 207 P HA 0.031 nan 4.420 nan 0.000 0.265 207 P C 0.352 177.615 177.300 -0.062 0.000 1.193 207 P CA 1.301 64.358 63.100 -0.073 0.000 0.765 207 P CB 0.890 32.555 31.700 -0.059 0.000 0.823 208 G N 1.691 110.433 108.800 -0.097 0.000 2.176 208 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 208 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 208 G C 0.658 175.470 174.900 -0.147 0.000 0.979 208 G CA -0.125 44.914 45.100 -0.101 0.000 0.641 208 G HN 0.882 nan 8.290 nan 0.000 0.530 209 G N -0.859 107.882 108.800 -0.098 0.000 2.616 209 G HA2 0.538 4.498 3.960 -0.000 0.000 0.268 209 G HA3 0.538 4.498 3.960 -0.000 0.000 0.268 209 G C -0.348 174.466 174.900 -0.143 0.000 1.213 209 G CA -0.334 44.748 45.100 -0.030 0.000 0.926 209 G HN 0.439 nan 8.290 nan 0.000 0.523 210 H N -0.911 118.282 119.070 0.204 0.000 2.569 210 H HA 0.458 5.014 4.556 -0.001 0.000 0.357 210 H C -0.996 174.438 175.328 0.176 0.000 1.153 210 H CA -0.498 55.703 56.048 0.254 0.000 1.193 210 H CB 2.338 32.288 29.762 0.312 0.000 1.602 210 H HN 0.329 nan 8.280 nan 0.000 0.523 211 L N 3.330 124.719 121.223 0.276 0.000 2.376 211 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 211 L C -1.553 175.315 176.870 -0.002 0.000 0.987 211 L CA -0.425 54.460 54.840 0.075 0.000 0.828 211 L CB 1.059 43.078 42.059 -0.067 0.000 1.249 211 L HN 0.451 nan 8.230 nan 0.000 0.409 212 L N 6.088 127.266 121.223 -0.073 0.000 2.276 212 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 212 L C -0.975 175.788 176.870 -0.178 0.000 1.024 212 L CA -0.635 54.101 54.840 -0.174 0.000 0.826 212 L CB 1.569 43.560 42.059 -0.114 0.000 1.211 212 L HN 0.532 nan 8.230 nan 0.000 0.422 213 L N 5.498 126.558 121.223 -0.272 0.000 2.333 213 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 213 L C -0.600 176.149 176.870 -0.201 0.000 1.004 213 L CA -0.036 54.711 54.840 -0.155 0.000 0.820 213 L CB 1.635 43.674 42.059 -0.033 0.000 1.247 213 L HN 0.371 nan 8.230 nan 0.000 0.416 214 I N 4.151 124.529 120.570 -0.319 0.000 2.509 214 I HA 0.818 4.988 4.170 -0.000 0.000 0.293 214 I C 0.259 175.669 176.117 -1.178 0.000 1.020 214 I CA -0.519 60.399 61.300 -0.638 0.000 1.088 214 I CB 1.975 39.752 38.000 -0.370 0.000 1.267 214 I HN 0.720 nan 8.210 nan 0.000 0.430 215 G N 3.270 110.936 108.800 -1.889 0.000 2.649 215 G HA2 0.692 4.651 3.960 -0.000 0.000 0.290 215 G HA3 0.692 4.651 3.960 -0.000 0.000 0.290 215 G C -1.725 172.773 174.900 -0.669 0.000 1.426 215 G CA -0.629 43.673 45.100 -1.330 0.000 0.794 215 G HN 0.735 nan 8.290 nan 0.000 0.483 216 A N -0.315 122.548 122.820 0.072 0.000 2.354 216 A HA 0.739 5.059 4.320 -0.000 0.000 0.269 216 A C -0.206 177.538 177.584 0.266 0.000 1.109 216 A CA -0.259 51.931 52.037 0.255 0.000 0.800 216 A CB 0.379 19.531 19.000 0.255 0.000 1.045 216 A HN 0.634 nan 8.150 nan 0.000 0.489 217 L N 1.954 123.303 121.223 0.209 0.000 2.296 217 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 217 L C -0.053 176.852 176.870 0.057 0.000 1.023 217 L CA -0.468 54.466 54.840 0.157 0.000 0.812 217 L CB 1.178 43.328 42.059 0.151 0.000 1.223 217 L HN 0.824 nan 8.230 nan 0.000 0.421 218 E N 1.171 121.385 120.200 0.024 0.000 2.360 218 E HA -0.244 4.105 4.350 -0.000 0.000 0.238 218 E C -0.248 176.347 176.600 -0.009 0.000 1.186 218 E CA 0.806 57.204 56.400 -0.002 0.000 0.719 218 E CB -1.067 28.626 29.700 -0.012 0.000 1.236 218 E HN 0.732 nan 8.360 nan 0.000 0.386 219 E N -0.076 120.127 120.200 0.006 0.000 2.179 219 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 219 E C 0.696 177.308 176.600 0.020 0.000 0.945 219 E CA 0.292 56.675 56.400 -0.029 0.000 0.792 219 E CB 0.932 30.619 29.700 -0.021 0.000 1.125 219 E HN 0.070 nan 8.360 nan 0.000 0.397 220 S N 4.116 119.820 115.700 0.006 0.000 2.559 220 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 220 S C -0.112 174.657 174.600 0.282 0.000 1.030 220 S CA -0.737 57.549 58.200 0.143 0.000 0.956 220 S CB 0.078 63.391 63.200 0.188 0.000 0.900 220 S HN 0.627 nan 8.310 nan 0.000 0.510 221 W N 0.297 121.684 121.300 0.146 0.000 3.153 221 W HA 0.644 5.304 4.660 -0.000 0.000 0.316 221 W C -2.186 174.486 176.519 0.254 0.000 1.255 221 W CA -1.610 55.836 57.345 0.168 0.000 1.192 221 W CB 0.173 29.678 29.460 0.074 0.000 1.400 221 W HN 0.167 nan 8.180 nan 0.000 0.568 222 Y N 0.261 120.779 120.300 0.362 0.000 2.609 222 Y HA 0.787 5.337 4.550 -0.000 0.000 0.336 222 Y C -1.846 174.279 175.900 0.375 0.000 1.129 222 Y CA -1.736 56.495 58.100 0.218 0.000 1.040 222 Y CB 1.446 39.953 38.460 0.077 0.000 1.310 222 Y HN 0.387 nan 8.280 nan 0.000 0.460 223 L N 2.893 124.287 121.223 0.285 0.000 2.325 223 L HA 0.860 5.200 4.340 -0.000 0.000 0.278 223 L C -0.199 176.687 176.870 0.026 0.000 1.023 223 L CA -1.155 53.734 54.840 0.082 0.000 0.811 223 L CB 2.062 44.216 42.059 0.159 0.000 1.249 223 L HN 0.947 nan 8.230 nan 0.000 0.431 224 A N 2.397 125.148 122.820 -0.114 0.000 3.355 224 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 224 A C 0.417 177.882 177.584 -0.199 0.000 0.973 224 A CA 0.153 52.087 52.037 -0.172 0.000 0.933 224 A CB 0.151 18.902 19.000 -0.415 0.000 1.138 224 A HN 1.015 nan 8.150 nan 0.000 0.490 225 G N 0.542 109.280 108.800 -0.102 0.000 2.554 225 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 225 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 225 G C 0.765 175.624 174.900 -0.068 0.000 1.172 225 G CA 0.312 45.365 45.100 -0.079 0.000 0.950 225 G HN 0.307 nan 8.290 nan 0.000 0.557 226 E N 1.189 121.352 120.200 -0.062 0.000 2.072 226 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 226 E C 1.945 178.501 176.600 -0.072 0.000 0.985 226 E CA 1.165 57.533 56.400 -0.054 0.000 0.801 226 E CB -0.713 28.965 29.700 -0.036 0.000 0.750 226 E HN 1.196 nan 8.360 nan 0.000 0.452 227 A N 1.892 124.659 122.820 -0.088 0.000 2.524 227 A HA 0.123 4.443 4.320 -0.000 0.000 0.250 227 A C 0.380 177.868 177.584 -0.160 0.000 1.078 227 A CA 0.146 52.112 52.037 -0.118 0.000 0.761 227 A CB -0.199 18.729 19.000 -0.120 0.000 1.012 227 A HN 0.076 nan 8.150 nan 0.000 0.500 228 R N 3.393 123.804 120.500 -0.148 0.000 2.312 228 R HA 0.513 4.853 4.340 -0.000 0.000 0.310 228 R C -1.529 174.690 176.300 -0.136 0.000 1.064 228 R CA -0.490 55.534 56.100 -0.128 0.000 0.983 228 R CB 0.152 30.374 30.300 -0.130 0.000 1.139 228 R HN 0.616 nan 8.270 nan 0.000 0.536 229 L N 2.392 123.467 121.223 -0.246 0.000 2.357 229 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 229 L C 0.491 177.406 176.870 0.074 0.000 1.080 229 L CA -0.357 54.371 54.840 -0.187 0.000 0.803 229 L CB 1.735 43.535 42.059 -0.432 0.000 1.174 229 L HN 0.467 nan 8.230 nan 0.000 0.443 230 T N 1.794 116.415 114.554 0.112 0.000 2.856 230 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 230 T C -0.223 174.627 174.700 0.251 0.000 0.980 230 T CA -0.322 61.894 62.100 0.193 0.000 1.091 230 T CB 1.018 69.966 68.868 0.132 0.000 0.936 230 T HN 0.274 nan 8.240 nan 0.000 0.503 231 V N 3.472 123.546 119.914 0.268 0.000 2.735 231 V HA 0.417 4.537 4.120 -0.000 0.000 0.310 231 V C -0.014 176.186 176.094 0.178 0.000 1.061 231 V CA -0.973 61.479 62.300 0.254 0.000 0.913 231 V CB 2.158 34.143 31.823 0.271 0.000 1.005 231 V HN 0.675 nan 8.190 nan 0.000 0.428 232 V N 7.520 127.530 119.914 0.159 0.000 2.439 232 V HA 0.374 4.494 4.120 -0.000 0.000 0.271 232 V C -1.943 174.182 176.094 0.051 0.000 1.040 232 V CA -1.540 60.819 62.300 0.098 0.000 1.002 232 V CB 1.477 33.356 31.823 0.094 0.000 1.000 232 V HN 0.824 nan 8.190 nan 0.000 0.477 233 P HA 0.247 nan 4.420 nan 0.000 0.276 233 P C -0.722 176.542 177.300 -0.060 0.000 1.243 233 P CA 0.174 63.275 63.100 0.002 0.000 0.768 233 P CB 1.324 33.032 31.700 0.013 0.000 0.856 234 V N 0.902 120.758 119.914 -0.096 0.000 2.960 234 V HA 0.826 4.946 4.120 -0.000 0.000 0.315 234 V C 0.046 176.053 176.094 -0.146 0.000 1.087 234 V CA -0.970 61.212 62.300 -0.198 0.000 0.982 234 V CB 1.649 33.217 31.823 -0.425 0.000 1.039 234 V HN 0.665 nan 8.190 nan 0.000 0.437 235 S N 0.374 115.969 115.700 -0.175 0.000 2.747 235 S HA 0.474 4.944 4.470 -0.000 0.000 0.300 235 S C 0.803 175.285 174.600 -0.196 0.000 1.121 235 S CA 0.198 58.319 58.200 -0.132 0.000 0.995 235 S CB 1.687 64.827 63.200 -0.100 0.000 1.113 235 S HN 1.047 nan 8.310 nan 0.000 0.547 236 E N 0.566 120.681 120.200 -0.141 0.000 2.077 236 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 236 E C 1.594 178.092 176.600 -0.170 0.000 0.989 236 E CA 1.398 57.697 56.400 -0.169 0.000 0.800 236 E CB -0.232 29.432 29.700 -0.061 0.000 0.746 236 E HN 0.797 nan 8.360 nan 0.000 0.452 237 E N 0.353 120.482 120.200 -0.117 0.000 2.085 237 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 237 E C 2.114 178.643 176.600 -0.119 0.000 0.994 237 E CA 1.400 57.741 56.400 -0.097 0.000 0.801 237 E CB -0.041 29.618 29.700 -0.069 0.000 0.743 237 E HN 0.377 nan 8.360 nan 0.000 0.453 238 E N 0.183 120.292 120.200 -0.151 0.000 2.077 238 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 238 E C 2.194 178.674 176.600 -0.200 0.000 0.989 238 E CA 0.991 57.290 56.400 -0.168 0.000 0.800 238 E CB 0.095 29.669 29.700 -0.211 0.000 0.746 238 E HN 0.056 nan 8.360 nan 0.000 0.452 239 V N 1.111 120.841 119.914 -0.306 0.000 2.343 239 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 239 V C 2.423 178.408 176.094 -0.182 0.000 1.051 239 V CA 1.810 63.913 62.300 -0.329 0.000 1.036 239 V CB -0.471 30.912 31.823 -0.734 0.000 0.654 239 V HN 0.218 nan 8.190 nan 0.000 0.451 240 R N 0.011 120.408 120.500 -0.172 0.000 2.083 240 R HA -0.240 4.099 4.340 -0.000 0.000 0.237 240 R C 2.366 178.631 176.300 -0.059 0.000 1.137 240 R CA 2.100 58.137 56.100 -0.106 0.000 0.951 240 R CB -0.225 30.024 30.300 -0.086 0.000 0.851 240 R HN 0.506 nan 8.270 nan 0.000 0.434 241 E N 0.406 120.575 120.200 -0.052 0.000 2.110 241 E HA -0.113 4.236 4.350 -0.000 0.000 0.193 241 E C 1.622 178.227 176.600 0.008 0.000 0.988 241 E CA 1.658 58.044 56.400 -0.022 0.000 0.804 241 E CB -0.214 29.470 29.700 -0.027 0.000 0.745 241 E HN 0.428 nan 8.360 nan 0.000 0.458 242 A N 0.389 123.226 122.820 0.028 0.000 1.902 242 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 242 A C 2.336 179.965 177.584 0.074 0.000 1.181 242 A CA 1.430 53.518 52.037 0.085 0.000 0.623 242 A CB -0.741 18.393 19.000 0.224 0.000 0.818 242 A HN 0.331 nan 8.150 nan 0.000 0.443 243 L N -0.677 120.568 121.223 0.036 0.000 1.994 243 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 243 L C 2.564 179.523 176.870 0.148 0.000 1.071 243 L CA 1.326 56.190 54.840 0.041 0.000 0.745 243 L CB -0.702 41.298 42.059 -0.098 0.000 0.892 243 L HN 0.238 nan 8.230 nan 0.000 0.431 244 V N -0.196 119.757 119.914 0.065 0.000 2.324 244 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 244 V C 2.687 178.811 176.094 0.050 0.000 1.060 244 V CA 2.003 64.334 62.300 0.051 0.000 1.042 244 V CB -0.604 31.226 31.823 0.012 0.000 0.650 244 V HN 0.389 nan 8.190 nan 0.000 0.450 245 R N 0.279 120.807 120.500 0.046 0.000 2.105 245 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 245 R C 2.203 178.524 176.300 0.036 0.000 1.135 245 R CA 1.699 57.818 56.100 0.033 0.000 0.967 245 R CB -0.386 29.933 30.300 0.032 0.000 0.861 245 R HN 0.491 nan 8.270 nan 0.000 0.442 246 S N -1.084 114.666 115.700 0.084 0.000 2.603 246 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 246 S C 0.652 175.220 174.600 -0.054 0.000 0.967 246 S CA 0.637 58.876 58.200 0.065 0.000 0.920 246 S CB 0.843 64.156 63.200 0.188 0.000 0.773 246 S HN 0.659 nan 8.310 nan 0.000 0.529 247 G N 0.776 109.554 108.800 -0.037 0.000 2.207 247 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 247 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 247 G C -0.435 174.320 174.900 -0.241 0.000 1.053 247 G CA -0.553 44.460 45.100 -0.144 0.000 0.764 247 G HN 0.449 nan 8.290 nan 0.000 0.495 248 Y N -0.624 119.641 120.300 -0.059 0.000 2.509 248 Y HA 0.668 5.217 4.550 -0.001 0.000 0.341 248 Y C 0.512 176.361 175.900 -0.084 0.000 1.038 248 Y CA -0.981 57.074 58.100 -0.075 0.000 1.089 248 Y CB 1.744 40.162 38.460 -0.069 0.000 1.241 248 Y HN 0.124 nan 8.280 nan 0.000 0.468 249 K N 1.793 122.235 120.400 0.069 0.000 2.213 249 K HA 0.574 4.894 4.320 -0.000 0.000 0.270 249 K C -1.524 175.041 176.600 -0.058 0.000 1.002 249 K CA -0.546 55.728 56.287 -0.022 0.000 0.868 249 K CB 0.920 33.379 32.500 -0.069 0.000 1.093 249 K HN 0.518 nan 8.250 nan 0.000 0.454 250 V N 6.303 126.171 119.914 -0.077 0.000 2.455 250 V HA 0.154 4.274 4.120 -0.000 0.000 0.273 250 V C 1.176 177.154 176.094 -0.193 0.000 1.045 250 V CA -0.396 61.831 62.300 -0.122 0.000 0.976 250 V CB 1.003 32.775 31.823 -0.085 0.000 0.993 250 V HN 0.818 nan 8.190 nan 0.000 0.475 251 R N 2.292 122.590 120.500 -0.337 0.000 2.156 251 R HA 0.228 4.568 4.340 -0.000 0.000 0.207 251 R C -0.017 176.137 176.300 -0.243 0.000 1.040 251 R CA 0.355 56.160 56.100 -0.492 0.000 1.013 251 R CB 0.236 29.776 30.300 -1.268 0.000 0.931 251 R HN 0.805 nan 8.270 nan 0.000 0.465 252 D N -0.679 119.673 120.400 -0.079 0.000 2.886 252 D HA 0.314 4.954 4.640 -0.000 0.000 0.216 252 D C -2.018 174.340 176.300 0.098 0.000 1.256 252 D CA -0.532 53.533 54.000 0.109 0.000 0.844 252 D CB 1.358 42.369 40.800 0.352 0.000 1.669 252 D HN -0.172 nan 8.370 nan 0.000 0.513 253 L N 3.410 124.712 121.223 0.132 0.000 2.620 253 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 253 L C -1.417 175.592 176.870 0.233 0.000 0.978 253 L CA -0.144 54.782 54.840 0.143 0.000 0.897 253 L CB 1.149 43.237 42.059 0.049 0.000 1.207 253 L HN 0.490 nan 8.230 nan 0.000 0.425 254 R N 2.411 123.140 120.500 0.382 0.000 2.832 254 R HA 0.887 5.226 4.340 -0.000 0.000 0.271 254 R C -0.751 175.895 176.300 0.576 0.000 0.996 254 R CA -0.932 55.444 56.100 0.461 0.000 0.977 254 R CB 2.057 32.686 30.300 0.548 0.000 1.168 254 R HN 0.465 nan 8.270 nan 0.000 0.482 255 T N 1.197 116.015 114.554 0.439 0.000 2.863 255 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 255 T C -1.661 173.059 174.700 0.033 0.000 1.009 255 T CA -0.567 61.694 62.100 0.267 0.000 0.989 255 T CB 0.988 69.936 68.868 0.133 0.000 1.004 255 T HN 0.446 nan 8.240 nan 0.000 0.455 256 Y N 3.205 123.201 120.300 -0.508 0.000 2.341 256 Y HA 0.646 5.196 4.550 -0.000 0.000 0.338 256 Y C -0.966 174.675 175.900 -0.431 0.000 0.965 256 Y CA -1.222 56.359 58.100 -0.864 0.000 1.108 256 Y CB 0.657 38.015 38.460 -1.836 0.000 1.180 256 Y HN 0.568 nan 8.280 nan 0.000 0.458 257 I N 7.675 127.770 120.570 -0.792 0.000 2.325 257 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 257 I C -0.110 175.546 176.117 -0.768 0.000 1.019 257 I CA -0.695 60.273 61.300 -0.553 0.000 1.302 257 I CB 1.090 38.875 38.000 -0.358 0.000 1.401 257 I HN 0.665 nan 8.210 nan 0.000 0.485 258 M N 10.180 129.534 119.600 -0.411 0.000 2.356 258 M HA 0.187 4.667 4.480 -0.000 0.000 0.348 258 M C -2.307 173.848 176.300 -0.242 0.000 1.595 258 M CA -1.364 53.781 55.300 -0.257 0.000 1.095 258 M CB -0.227 32.311 32.600 -0.102 0.000 1.963 258 M HN 0.177 nan 8.290 nan 0.000 0.459 259 P HA 0.093 nan 4.420 nan 0.000 0.268 259 P C -0.155 177.085 177.300 -0.101 0.000 1.208 259 P CA 0.057 63.075 63.100 -0.137 0.000 0.777 259 P CB 0.552 32.219 31.700 -0.056 0.000 0.875 260 A N 2.710 125.506 122.820 -0.039 0.000 1.917 260 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 260 A C 1.885 179.473 177.584 0.005 0.000 1.182 260 A CA 2.361 54.389 52.037 -0.017 0.000 0.633 260 A CB -1.862 17.143 19.000 0.009 0.000 0.819 260 A HN 0.848 nan 8.150 nan 0.000 0.448 261 H N -1.553 117.496 119.070 -0.035 0.000 2.559 261 H HA 0.267 4.823 4.556 -0.000 0.000 0.273 261 H C 1.211 176.521 175.328 -0.030 0.000 1.000 261 H CA 1.072 57.103 56.048 -0.028 0.000 1.195 261 H CB -0.220 29.528 29.762 -0.024 0.000 1.368 261 H HN 0.373 nan 8.280 nan 0.000 0.592 262 L N -0.017 120.918 121.223 -0.481 0.000 2.616 262 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 262 L C 0.404 177.149 176.870 -0.207 0.000 1.110 262 L CA 0.125 54.719 54.840 -0.410 0.000 0.884 262 L CB 0.120 41.958 42.059 -0.368 0.000 1.115 262 L HN 0.328 nan 8.230 nan 0.000 0.481 263 Q N 0.657 120.368 119.800 -0.148 0.000 2.844 263 Q HA 0.026 4.366 4.340 -0.000 0.000 0.235 263 Q C 1.115 177.073 176.000 -0.068 0.000 1.336 263 Q CA -0.103 55.637 55.803 -0.106 0.000 1.026 263 Q CB 0.320 29.009 28.738 -0.082 0.000 1.513 263 Q HN 0.224 nan 8.270 nan 0.000 0.577 264 T N -2.847 111.662 114.554 -0.075 0.000 3.129 264 T HA 0.232 4.581 4.350 -0.000 0.000 0.251 264 T C 1.328 176.035 174.700 0.012 0.000 1.117 264 T CA 0.437 62.518 62.100 -0.033 0.000 1.034 264 T CB 0.367 69.207 68.868 -0.048 0.000 0.968 264 T HN 0.658 nan 8.240 nan 0.000 0.526 265 G N 1.067 109.887 108.800 0.033 0.000 2.254 265 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.225 265 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.225 265 G C 1.065 176.111 174.900 0.243 0.000 1.003 265 G CA 0.364 45.557 45.100 0.156 0.000 0.622 265 G HN 1.222 nan 8.290 nan 0.000 0.507 266 V N -0.379 119.587 119.914 0.088 0.000 3.026 266 V HA 0.382 4.501 4.120 -0.000 0.000 0.265 266 V C 0.508 176.618 176.094 0.025 0.000 1.121 266 V CA 2.094 64.458 62.300 0.105 0.000 1.142 266 V CB -0.787 31.032 31.823 -0.006 0.000 0.730 266 V HN 1.163 nan 8.190 nan 0.000 0.503 267 D N -1.080 119.104 120.400 -0.361 0.000 2.809 267 D HA 0.219 4.859 4.640 -0.000 0.000 0.336 267 D C -0.836 174.822 176.300 -1.070 0.000 1.367 267 D CA 0.105 53.491 54.000 -1.022 0.000 0.815 267 D CB 0.116 40.652 40.800 -0.439 0.000 1.381 267 D HN 0.192 nan 8.370 nan 0.000 0.471 268 D N -0.297 119.440 120.400 -1.105 0.000 2.623 268 D HA 0.180 4.820 4.640 -0.000 0.000 0.252 268 D C -0.026 176.083 176.300 -0.319 0.000 1.294 268 D CA -0.442 53.217 54.000 -0.569 0.000 0.824 268 D CB -0.115 40.406 40.800 -0.466 0.000 1.070 268 D HN 0.268 nan 8.370 nan 0.000 0.487 269 V N 1.152 120.894 119.914 -0.287 0.000 2.673 269 V HA -0.002 4.118 4.120 -0.000 0.000 0.303 269 V C 0.888 176.917 176.094 -0.107 0.000 1.046 269 V CA 0.387 62.597 62.300 -0.151 0.000 1.126 269 V CB 1.042 32.794 31.823 -0.118 0.000 0.934 269 V HN 0.051 nan 8.190 nan 0.000 0.487 270 K N 4.801 125.162 120.400 -0.065 0.000 2.335 270 K HA 0.381 4.700 4.320 -0.000 0.000 0.195 270 K C 0.510 177.071 176.600 -0.065 0.000 1.058 270 K CA 0.976 57.224 56.287 -0.065 0.000 0.988 270 K CB 0.744 33.214 32.500 -0.050 0.000 0.880 270 K HN 0.869 nan 8.250 nan 0.000 0.513 271 G N -0.195 108.594 108.800 -0.018 0.000 2.550 271 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 271 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 271 G C -1.691 173.263 174.900 0.090 0.000 1.402 271 G CA -0.543 44.554 45.100 -0.004 0.000 0.784 271 G HN -0.161 nan 8.290 nan 0.000 0.482 272 V N 0.216 120.188 119.914 0.095 0.000 2.789 272 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 272 V C -0.799 175.418 176.094 0.206 0.000 1.073 272 V CA -0.718 61.659 62.300 0.128 0.000 0.921 272 V CB 1.464 33.379 31.823 0.153 0.000 1.009 272 V HN 0.939 nan 8.190 nan 0.000 0.426 273 F N 2.613 122.693 119.950 0.217 0.000 2.538 273 F HA 0.895 5.422 4.527 -0.001 0.000 0.325 273 F C -1.329 174.704 175.800 0.389 0.000 1.066 273 F CA -1.669 56.514 58.000 0.306 0.000 0.946 273 F CB 1.642 40.722 39.000 0.132 0.000 1.199 273 F HN 0.396 nan 8.300 nan 0.000 0.473 274 F N 2.517 122.762 119.950 0.492 0.000 2.536 274 F HA 0.826 5.352 4.527 -0.001 0.000 0.322 274 F C -1.371 174.593 175.800 0.273 0.000 1.144 274 F CA -1.087 57.033 58.000 0.200 0.000 0.924 274 F CB 1.360 40.318 39.000 -0.069 0.000 1.181 274 F HN 0.951 nan 8.300 nan 0.000 0.438 275 A N 5.386 127.865 122.820 -0.569 0.000 2.343 275 A HA 0.624 4.943 4.320 -0.000 0.000 0.316 275 A C -2.362 174.855 177.584 -0.612 0.000 1.104 275 A CA -0.470 51.323 52.037 -0.407 0.000 0.768 275 A CB 0.738 19.678 19.000 -0.100 0.000 1.213 275 A HN 0.823 nan 8.150 nan 0.000 0.456 276 W N 3.210 124.187 121.300 -0.538 0.000 2.318 276 W HA 0.695 5.354 4.660 -0.001 0.000 0.315 276 W C -0.637 175.783 176.519 -0.164 0.000 1.033 276 W CA -1.266 55.875 57.345 -0.340 0.000 1.275 276 W CB 0.955 30.319 29.460 -0.160 0.000 1.250 276 W HN 0.965 nan 8.180 nan 0.000 0.421 277 A N 5.130 127.998 122.820 0.079 0.000 2.401 277 A HA 0.687 5.006 4.320 -0.000 0.000 0.310 277 A C -1.410 176.259 177.584 0.142 0.000 1.075 277 A CA -0.754 51.246 52.037 -0.063 0.000 0.746 277 A CB 1.954 20.781 19.000 -0.288 0.000 1.277 277 A HN 0.602 nan 8.150 nan 0.000 0.425 278 Q N 1.417 121.279 119.800 0.104 0.000 2.325 278 Q HA 0.372 4.712 4.340 -0.000 0.000 0.270 278 Q C -0.705 175.326 176.000 0.052 0.000 1.020 278 Q CA -0.603 55.207 55.803 0.012 0.000 0.785 278 Q CB 1.230 29.844 28.738 -0.206 0.000 1.259 278 Q HN 0.700 nan 8.270 nan 0.000 0.452 279 K N 3.258 123.625 120.400 -0.055 0.000 2.412 279 K HA 0.103 4.423 4.320 -0.000 0.000 0.284 279 K C -0.657 175.810 176.600 -0.223 0.000 1.046 279 K CA -0.270 55.807 56.287 -0.350 0.000 0.999 279 K CB 0.583 32.841 32.500 -0.404 0.000 0.941 279 K HN 0.486 nan 8.250 nan 0.000 0.474 280 V N 4.549 124.338 119.914 -0.209 0.000 2.557 280 V HA -0.028 4.091 4.120 -0.000 0.000 0.301 280 V C 1.235 177.259 176.094 -0.118 0.000 1.026 280 V CA 0.634 62.853 62.300 -0.135 0.000 1.137 280 V CB 0.636 32.391 31.823 -0.114 0.000 0.917 280 V HN 0.982 nan 8.190 nan 0.000 0.484 281 G N 0.000 108.748 108.800 -0.086 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925