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 3a18_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 1.105 121.305 120.200 0.001 0.000 2.373 2 E HA 0.284 4.634 4.350 0.000 0.000 0.267 2 E C -0.597 176.008 176.600 0.008 0.000 1.032 2 E CA -0.046 56.359 56.400 0.008 0.000 0.889 2 E CB 1.496 31.208 29.700 0.020 0.000 0.984 2 E HN 0.425 nan 8.360 nan 0.000 0.425 3 S N 1.310 117.014 115.700 0.006 0.000 2.586 3 S HA 0.316 4.786 4.470 0.000 0.000 0.274 3 S C 0.848 175.446 174.600 -0.005 0.000 1.281 3 S CA -0.084 58.117 58.200 0.003 0.000 1.035 3 S CB 1.377 64.573 63.200 -0.007 0.000 0.962 3 S HN 0.584 nan 8.310 nan 0.000 0.512 4 A N 4.589 127.405 122.820 -0.007 0.000 2.067 4 A HA 0.191 4.511 4.320 0.000 0.000 0.219 4 A C 0.807 178.357 177.584 -0.058 0.000 1.158 4 A CA 0.688 52.710 52.037 -0.025 0.000 0.661 4 A CB -0.604 18.378 19.000 -0.030 0.000 0.801 4 A HN 0.816 nan 8.150 nan 0.000 0.452 5 I N 1.157 121.689 120.570 -0.062 0.000 2.379 5 I HA 0.248 4.418 4.170 0.000 0.000 0.290 5 I C 1.164 177.216 176.117 -0.108 0.000 1.063 5 I CA -0.452 60.788 61.300 -0.101 0.000 1.351 5 I CB 0.884 38.832 38.000 -0.088 0.000 1.410 5 I HN 0.227 nan 8.210 nan 0.000 0.505 6 G N 4.334 113.042 108.800 -0.154 0.000 2.391 6 G HA2 -0.071 3.889 3.960 0.000 0.000 0.234 6 G HA3 -0.071 3.889 3.960 0.000 0.000 0.234 6 G C 0.803 175.600 174.900 -0.172 0.000 1.284 6 G CA -0.220 44.790 45.100 -0.150 0.000 0.873 6 G HN 0.876 nan 8.290 nan 0.000 0.549 7 E N 0.664 120.828 120.200 -0.061 0.000 2.086 7 E HA -0.323 4.028 4.350 0.000 0.000 0.200 7 E C 2.073 178.654 176.600 -0.032 0.000 1.012 7 E CA 1.906 58.292 56.400 -0.024 0.000 0.812 7 E CB -0.149 29.568 29.700 0.028 0.000 0.743 7 E HN 0.842 nan 8.360 nan 0.000 0.453 8 H N -0.295 118.770 119.070 -0.009 0.000 2.521 8 H HA -0.068 4.488 4.556 0.000 0.000 0.286 8 H C 1.738 177.059 175.328 -0.011 0.000 1.034 8 H CA 0.917 56.961 56.048 -0.007 0.000 1.278 8 H CB -0.127 29.633 29.762 -0.004 0.000 1.386 8 H HN 0.278 nan 8.280 nan 0.000 0.567 9 L N 0.722 121.663 121.223 -0.470 0.000 2.607 9 L HA 0.126 4.466 4.340 0.000 0.000 0.228 9 L C 0.561 177.340 176.870 -0.152 0.000 1.123 9 L CA -0.050 54.600 54.840 -0.318 0.000 0.890 9 L CB 0.143 41.949 42.059 -0.421 0.000 1.103 9 L HN 0.126 nan 8.230 nan 0.000 0.468 10 Q N 0.755 120.486 119.800 -0.115 0.000 2.313 10 Q HA 0.255 4.595 4.340 0.000 0.000 0.266 10 Q C -0.471 175.505 176.000 -0.041 0.000 0.989 10 Q CA -0.101 55.662 55.803 -0.066 0.000 0.890 10 Q CB 1.297 30.005 28.738 -0.049 0.000 1.200 10 Q HN 0.410 nan 8.270 nan 0.000 0.396 11 C N 0.581 119.859 119.300 -0.037 0.000 3.171 11 C HA 0.701 5.161 4.460 0.000 0.000 0.308 11 C C -2.763 172.211 174.990 -0.026 0.000 1.334 11 C CA -2.525 56.478 59.018 -0.026 0.000 1.473 11 C CB 0.535 28.260 27.740 -0.025 0.000 1.866 11 C HN 0.586 nan 8.230 nan 0.000 0.465 12 P HA 0.224 nan 4.420 nan 0.000 0.262 12 P C -0.344 176.937 177.300 -0.032 0.000 1.182 12 P CA 0.629 63.716 63.100 -0.021 0.000 0.761 12 P CB 0.294 31.985 31.700 -0.015 0.000 0.795 13 R N 1.491 121.969 120.500 -0.036 0.000 2.457 13 R HA 0.351 4.691 4.340 0.000 0.000 0.284 13 R C 1.015 177.283 176.300 -0.054 0.000 1.024 13 R CA -0.141 55.927 56.100 -0.053 0.000 1.025 13 R CB 0.743 31.011 30.300 -0.052 0.000 1.063 13 R HN 0.496 nan 8.270 nan 0.000 0.493 14 T N -1.241 113.265 114.554 -0.080 0.000 2.964 14 T HA 0.246 4.596 4.350 0.000 0.000 0.249 14 T C 0.703 175.334 174.700 -0.115 0.000 1.000 14 T CA -0.146 61.908 62.100 -0.077 0.000 0.992 14 T CB 0.357 69.184 68.868 -0.069 0.000 1.087 14 T HN 0.217 nan 8.240 nan 0.000 0.489 15 L N 2.937 124.048 121.223 -0.187 0.000 2.325 15 L HA 0.661 5.001 4.340 0.000 0.000 0.278 15 L C 0.214 176.989 176.870 -0.159 0.000 1.023 15 L CA -0.956 53.730 54.840 -0.257 0.000 0.811 15 L CB 1.888 43.630 42.059 -0.528 0.000 1.249 15 L HN 0.212 nan 8.230 nan 0.000 0.431 16 T N -0.908 113.581 114.554 -0.108 0.000 2.949 16 T HA 0.584 4.934 4.350 0.000 0.000 0.287 16 T C 0.086 174.762 174.700 -0.039 0.000 1.034 16 T CA -1.050 61.015 62.100 -0.058 0.000 1.018 16 T CB 1.651 70.501 68.868 -0.029 0.000 1.135 16 T HN 0.456 nan 8.240 nan 0.000 0.532 17 R N 0.013 120.498 120.500 -0.024 0.000 2.649 17 R HA 0.382 4.722 4.340 0.000 0.000 0.270 17 R C 1.504 177.794 176.300 -0.016 0.000 1.105 17 R CA -0.668 55.428 56.100 -0.007 0.000 1.193 17 R CB 0.421 30.713 30.300 -0.013 0.000 1.120 17 R HN 0.842 nan 8.270 nan 0.000 0.561 18 R N -0.738 119.750 120.500 -0.020 0.000 2.393 18 R HA 0.135 4.475 4.340 0.000 0.000 0.244 18 R C -0.146 176.051 176.300 -0.171 0.000 0.920 18 R CA -0.140 55.932 56.100 -0.047 0.000 1.076 18 R CB 0.161 30.475 30.300 0.023 0.000 1.119 18 R HN 0.328 nan 8.270 nan 0.000 0.524 19 V N -1.479 118.273 119.914 -0.270 0.000 2.680 19 V HA 0.651 4.771 4.120 0.000 0.000 0.309 19 V C -2.496 173.493 176.094 -0.175 0.000 1.052 19 V CA -2.787 59.299 62.300 -0.357 0.000 0.908 19 V CB 1.716 33.043 31.823 -0.827 0.000 1.001 19 V HN -0.017 nan 8.190 nan 0.000 0.431 20 P HA 0.291 nan 4.420 nan 0.000 0.273 20 P C -0.059 177.232 177.300 -0.016 0.000 1.250 20 P CA -0.091 62.982 63.100 -0.045 0.000 0.793 20 P CB 0.796 32.480 31.700 -0.027 0.000 1.011 21 D N -0.323 120.071 120.400 -0.008 0.000 2.263 21 D HA -0.108 4.532 4.640 0.000 0.000 0.208 21 D C 1.657 177.964 176.300 0.012 0.000 0.971 21 D CA 1.657 55.658 54.000 0.003 0.000 0.867 21 D CB -0.591 40.207 40.800 -0.005 0.000 0.929 21 D HN 0.534 nan 8.370 nan 0.000 0.492 22 T N -2.285 112.273 114.554 0.006 0.000 3.118 22 T HA -0.137 4.213 4.350 0.000 0.000 0.260 22 T C 0.923 175.613 174.700 -0.016 0.000 1.139 22 T CA -0.344 61.750 62.100 -0.010 0.000 1.085 22 T CB -0.688 68.168 68.868 -0.019 0.000 0.934 22 T HN 0.071 nan 8.240 nan 0.000 0.518 23 Y N 3.166 123.405 120.300 -0.101 0.000 2.717 23 Y HA 0.286 4.835 4.550 -0.002 0.000 0.330 23 Y C -0.303 175.528 175.900 -0.115 0.000 1.217 23 Y CA 0.245 58.267 58.100 -0.130 0.000 1.506 23 Y CB 0.183 38.525 38.460 -0.197 0.000 1.268 23 Y HN 0.052 nan 8.280 nan 0.000 0.561 24 T N 9.221 123.193 114.554 -0.969 0.000 2.840 24 T HA 0.308 4.658 4.350 0.000 0.000 0.287 24 T C -2.729 171.295 174.700 -1.127 0.000 0.991 24 T CA -1.389 60.230 62.100 -0.802 0.000 0.964 24 T CB 1.418 70.046 68.868 -0.401 0.000 0.954 24 T HN 0.443 nan 8.240 nan 0.000 0.438 25 P HA 0.203 nan 4.420 nan 0.000 0.269 25 P C -1.944 175.028 177.300 -0.547 0.000 1.209 25 P CA -1.192 61.462 63.100 -0.743 0.000 0.776 25 P CB 0.453 31.616 31.700 -0.895 0.000 0.876 26 P HA 0.084 nan 4.420 nan 0.000 0.245 26 P C -0.273 176.944 177.300 -0.138 0.000 1.206 26 P CA 0.696 63.643 63.100 -0.255 0.000 0.781 26 P CB -0.043 31.612 31.700 -0.076 0.000 0.994 27 F N -2.743 117.120 119.950 -0.146 0.000 2.668 27 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 27 F C -3.371 172.385 175.800 -0.074 0.000 1.117 27 F CA -3.459 54.462 58.000 -0.132 0.000 0.951 27 F CB -0.040 38.827 39.000 -0.221 0.000 1.323 27 F HN -0.426 nan 8.300 nan 0.000 0.451 28 P HA 0.437 nan 4.420 nan 0.000 0.280 28 P C -0.892 176.001 177.300 -0.680 0.000 1.244 28 P CA -0.199 62.675 63.100 -0.377 0.000 0.784 28 P CB 0.992 32.425 31.700 -0.444 0.000 0.913 29 M N 1.832 120.832 119.600 -1.001 0.000 2.631 29 M HA 0.501 4.982 4.480 0.000 0.000 0.288 29 M C -1.015 174.747 176.300 -0.897 0.000 1.260 29 M CA -0.405 54.338 55.300 -0.928 0.000 0.842 29 M CB 2.177 34.177 32.600 -0.999 0.000 1.743 29 M HN 0.412 nan 8.290 nan 0.000 0.461 30 W N 0.953 122.189 121.300 -0.107 0.000 2.975 30 W HA 0.785 5.446 4.660 0.001 0.000 0.342 30 W C -0.722 175.809 176.519 0.021 0.000 1.168 30 W CA -0.808 56.515 57.345 -0.036 0.000 1.141 30 W CB 1.590 31.029 29.460 -0.035 0.000 1.445 30 W HN 0.551 nan 8.180 nan 0.000 0.560 31 V N -1.039 119.047 119.914 0.287 0.000 3.102 31 V HA 0.912 5.032 4.120 0.000 0.000 0.312 31 V C -0.019 176.229 176.094 0.257 0.000 1.135 31 V CA -0.970 61.480 62.300 0.251 0.000 1.022 31 V CB 1.031 32.901 31.823 0.079 0.000 1.056 31 V HN 0.642 nan 8.190 nan 0.000 0.436 32 G N 1.906 110.900 108.800 0.323 0.000 2.398 32 G HA2 0.492 4.452 3.960 0.000 0.000 0.246 32 G HA3 0.492 4.452 3.960 0.000 0.000 0.246 32 G C -0.206 174.755 174.900 0.102 0.000 1.289 32 G CA -0.470 44.740 45.100 0.184 0.000 0.869 32 G HN 0.716 nan 8.290 nan 0.000 0.543 33 R N 0.457 120.993 120.500 0.059 0.000 2.562 33 R HA 0.728 5.068 4.340 0.000 0.000 0.298 33 R C -0.412 175.924 176.300 0.061 0.000 0.961 33 R CA -0.560 55.572 56.100 0.052 0.000 0.881 33 R CB 1.964 32.287 30.300 0.039 0.000 1.159 33 R HN 0.709 nan 8.270 nan 0.000 0.450 34 A N 1.852 124.726 122.820 0.090 0.000 2.549 34 A HA 0.449 4.769 4.320 0.000 0.000 0.297 34 A C -0.878 176.794 177.584 0.147 0.000 1.061 34 A CA -0.881 51.215 52.037 0.100 0.000 0.690 34 A CB 1.442 20.515 19.000 0.120 0.000 1.287 34 A HN 0.714 nan 8.150 nan 0.000 0.402 35 D N 0.124 120.557 120.400 0.055 0.000 2.425 35 D HA 0.205 4.845 4.640 0.000 0.000 0.274 35 D C 0.594 176.690 176.300 -0.340 0.000 1.242 35 D CA 0.349 54.314 54.000 -0.058 0.000 1.060 35 D CB 0.166 40.925 40.800 -0.068 0.000 1.112 35 D HN 0.456 nan 8.370 nan 0.000 0.561 36 D N -1.358 118.647 120.400 -0.657 0.000 2.371 36 D HA -0.057 4.583 4.640 0.000 0.000 0.221 36 D C 1.637 177.798 176.300 -0.231 0.000 0.986 36 D CA 0.939 54.515 54.000 -0.707 0.000 0.899 36 D CB -0.617 39.854 40.800 -0.549 0.000 0.902 36 D HN 0.409 nan 8.370 nan 0.000 0.530 37 A N 0.030 122.769 122.820 -0.135 0.000 2.067 37 A HA 0.036 4.356 4.320 0.000 0.000 0.219 37 A C 1.297 178.885 177.584 0.005 0.000 1.158 37 A CA 0.218 52.228 52.037 -0.045 0.000 0.661 37 A CB -0.486 18.497 19.000 -0.028 0.000 0.801 37 A HN 0.302 nan 8.150 nan 0.000 0.452 38 L N 0.748 121.986 121.223 0.025 0.000 2.328 38 L HA 0.243 4.583 4.340 0.000 0.000 0.280 38 L C 0.895 177.845 176.870 0.133 0.000 1.111 38 L CA 0.099 54.998 54.840 0.099 0.000 0.909 38 L CB 0.531 42.673 42.059 0.138 0.000 1.277 38 L HN 0.387 nan 8.230 nan 0.000 0.433 39 Q N 2.119 121.991 119.800 0.120 0.000 2.226 39 Q HA 0.141 4.481 4.340 0.000 0.000 0.199 39 Q C 0.119 176.219 176.000 0.167 0.000 0.945 39 Q CA 0.540 56.420 55.803 0.129 0.000 0.861 39 Q CB 0.534 29.327 28.738 0.090 0.000 0.953 39 Q HN 0.651 nan 8.270 nan 0.000 0.490 40 Q N 0.665 120.569 119.800 0.175 0.000 2.295 40 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 40 Q C -1.630 174.486 176.000 0.194 0.000 1.010 40 Q CA -0.566 55.357 55.803 0.200 0.000 0.856 40 Q CB 2.365 31.192 28.738 0.149 0.000 1.349 40 Q HN 0.106 nan 8.270 nan 0.000 0.412 41 V N 0.143 120.193 119.914 0.227 0.000 2.975 41 V HA 0.850 4.970 4.120 0.000 0.000 0.318 41 V C -0.546 175.641 176.094 0.154 0.000 1.077 41 V CA -0.625 61.786 62.300 0.184 0.000 1.000 41 V CB 1.816 33.723 31.823 0.140 0.000 1.066 41 V HN 0.484 nan 8.190 nan 0.000 0.452 42 V N 3.374 123.387 119.914 0.165 0.000 2.448 42 V HA 0.531 4.651 4.120 0.000 0.000 0.295 42 V C -0.115 176.067 176.094 0.146 0.000 1.025 42 V CA -0.399 61.961 62.300 0.100 0.000 0.859 42 V CB 1.423 33.218 31.823 -0.048 0.000 0.988 42 V HN 0.934 nan 8.190 nan 0.000 0.431 43 M N 4.196 123.820 119.600 0.040 0.000 2.066 43 M HA 0.593 5.073 4.480 0.000 0.000 0.340 43 M C 0.368 176.642 176.300 -0.042 0.000 1.053 43 M CA -0.099 55.134 55.300 -0.111 0.000 0.983 43 M CB 1.650 34.253 32.600 0.005 0.000 1.520 43 M HN 0.742 nan 8.290 nan 0.000 0.428 44 G N 3.032 111.791 108.800 -0.068 0.000 2.533 44 G HA2 0.571 4.531 3.960 0.000 0.000 0.310 44 G HA3 0.571 4.531 3.960 0.000 0.000 0.310 44 G C -1.584 173.323 174.900 0.011 0.000 1.266 44 G CA -0.261 44.880 45.100 0.068 0.000 0.967 44 G HN 0.568 nan 8.290 nan 0.000 0.493 45 Y N 2.295 122.681 120.300 0.145 0.000 2.404 45 Y HA 0.445 4.995 4.550 0.000 0.000 0.344 45 Y C -0.121 175.908 175.900 0.215 0.000 0.970 45 Y CA -0.762 57.473 58.100 0.225 0.000 1.180 45 Y CB 1.711 40.367 38.460 0.328 0.000 1.138 45 Y HN 0.236 nan 8.280 nan 0.000 0.510 46 L N 3.714 125.079 121.223 0.237 0.000 2.298 46 L HA 0.689 5.029 4.340 0.000 0.000 0.284 46 L C 0.471 177.273 176.870 -0.114 0.000 1.013 46 L CA -0.362 54.516 54.840 0.063 0.000 0.824 46 L CB 1.501 43.603 42.059 0.072 0.000 1.221 46 L HN 0.715 nan 8.230 nan 0.000 0.418 47 G N 2.381 110.815 108.800 -0.611 0.000 2.453 47 G HA2 0.706 4.666 3.960 0.000 0.000 0.323 47 G HA3 0.706 4.666 3.960 0.000 0.000 0.323 47 G C -1.471 173.103 174.900 -0.543 0.000 1.198 47 G CA -0.514 43.963 45.100 -1.039 0.000 0.959 47 G HN 0.269 nan 8.290 nan 0.000 0.482 48 V N 0.835 120.628 119.914 -0.201 0.000 2.531 48 V HA 0.536 4.656 4.120 0.000 0.000 0.301 48 V C -0.252 175.892 176.094 0.083 0.000 1.034 48 V CA -0.715 61.557 62.300 -0.046 0.000 0.865 48 V CB 1.473 33.342 31.823 0.077 0.000 0.995 48 V HN 0.844 nan 8.190 nan 0.000 0.424 49 Q N 4.443 124.295 119.800 0.088 0.000 2.353 49 Q HA 0.798 5.138 4.340 0.000 0.000 0.268 49 Q C -1.726 174.461 176.000 0.312 0.000 1.045 49 Q CA -0.578 55.354 55.803 0.216 0.000 0.811 49 Q CB 2.437 31.319 28.738 0.240 0.000 1.305 49 Q HN 0.763 nan 8.270 nan 0.000 0.447 50 F N 1.094 121.138 119.950 0.156 0.000 2.713 50 F HA 0.560 5.087 4.527 0.000 0.000 0.311 50 F C -0.498 175.366 175.800 0.107 0.000 1.141 50 F CA -0.875 57.208 58.000 0.139 0.000 0.939 50 F CB 0.821 39.845 39.000 0.040 0.000 1.325 50 F HN 0.631 nan 8.300 nan 0.000 0.453 51 R N -0.970 119.528 120.500 -0.003 0.000 2.444 51 R HA 0.371 4.711 4.340 0.000 0.000 0.201 51 R C -1.027 175.226 176.300 -0.079 0.000 0.861 51 R CA -0.008 55.897 56.100 -0.325 0.000 1.034 51 R CB -0.109 29.692 30.300 -0.832 0.000 1.347 51 R HN 0.437 nan 8.270 nan 0.000 0.659 52 D N 2.147 122.596 120.400 0.083 0.000 2.350 52 D HA 0.025 4.665 4.640 0.000 0.000 0.249 52 D C 0.496 176.914 176.300 0.197 0.000 1.119 52 D CA -0.084 53.970 54.000 0.091 0.000 0.886 52 D CB 1.362 42.199 40.800 0.062 0.000 1.195 52 D HN 0.114 nan 8.370 nan 0.000 0.437 53 E N 1.584 121.861 120.200 0.129 0.000 2.118 53 E HA -0.191 4.159 4.350 0.000 0.000 0.195 53 E C 1.063 177.708 176.600 0.076 0.000 0.992 53 E CA 1.026 57.511 56.400 0.141 0.000 0.804 53 E CB 0.041 29.790 29.700 0.081 0.000 0.741 53 E HN 0.606 nan 8.360 nan 0.000 0.458 54 D N -0.520 119.906 120.400 0.043 0.000 2.309 54 D HA -0.182 4.458 4.640 0.000 0.000 0.212 54 D C 1.517 177.795 176.300 -0.036 0.000 0.968 54 D CA 0.856 54.857 54.000 0.003 0.000 0.882 54 D CB -0.362 40.442 40.800 0.007 0.000 0.918 54 D HN 0.218 nan 8.370 nan 0.000 0.503 55 Q N -0.500 119.278 119.800 -0.037 0.000 2.432 55 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 55 Q C 1.989 177.698 176.000 -0.485 0.000 0.945 55 Q CA -0.013 55.697 55.803 -0.155 0.000 0.924 55 Q CB 0.047 28.773 28.738 -0.020 0.000 1.016 55 Q HN 0.316 nan 8.270 nan 0.000 0.503 56 R N 1.208 121.414 120.500 -0.490 0.000 2.083 56 R HA -0.136 4.204 4.340 0.000 0.000 0.237 56 R C -0.797 175.280 176.300 -0.371 0.000 1.137 56 R CA 1.516 57.236 56.100 -0.634 0.000 0.951 56 R CB -0.745 29.438 30.300 -0.195 0.000 0.851 56 R HN 0.147 nan 8.270 nan 0.000 0.434 57 P HA -0.120 nan 4.420 nan 0.000 0.215 57 P C 0.830 178.055 177.300 -0.124 0.000 1.157 57 P CA 2.058 65.081 63.100 -0.130 0.000 0.868 57 P CB -0.101 31.550 31.700 -0.082 0.000 0.788 58 A N -0.182 122.557 122.820 -0.136 0.000 1.898 58 A HA -0.063 4.257 4.320 0.000 0.000 0.216 58 A C 2.328 179.858 177.584 -0.091 0.000 1.181 58 A CA 1.990 53.979 52.037 -0.079 0.000 0.620 58 A CB -1.581 17.386 19.000 -0.055 0.000 0.819 58 A HN 0.186 nan 8.150 nan 0.000 0.442 59 A N -0.221 122.444 122.820 -0.257 0.000 1.902 59 A HA -0.044 4.276 4.320 0.000 0.000 0.217 59 A C 2.161 179.685 177.584 -0.101 0.000 1.181 59 A CA 1.513 53.403 52.037 -0.245 0.000 0.623 59 A CB -0.594 18.000 19.000 -0.677 0.000 0.818 59 A HN 0.465 nan 8.150 nan 0.000 0.443 60 L N -1.131 120.012 121.223 -0.134 0.000 2.093 60 L HA -0.204 4.137 4.340 0.000 0.000 0.208 60 L C 2.828 179.683 176.870 -0.024 0.000 1.085 60 L CA 1.536 56.343 54.840 -0.054 0.000 0.755 60 L CB -0.395 41.624 42.059 -0.067 0.000 0.904 60 L HN 0.461 nan 8.230 nan 0.000 0.435 61 Q N 0.408 120.196 119.800 -0.020 0.000 2.050 61 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 61 Q C 2.215 178.241 176.000 0.044 0.000 0.980 61 Q CA 2.161 57.968 55.803 0.008 0.000 0.840 61 Q CB -0.305 28.444 28.738 0.018 0.000 0.898 61 Q HN 0.424 nan 8.270 nan 0.000 0.424 62 A N 0.492 123.380 122.820 0.114 0.000 1.883 62 A HA -0.231 4.089 4.320 0.000 0.000 0.217 62 A C 2.200 179.842 177.584 0.097 0.000 1.186 62 A CA 1.916 54.098 52.037 0.241 0.000 0.624 62 A CB -0.812 18.463 19.000 0.459 0.000 0.822 62 A HN 0.621 nan 8.150 nan 0.000 0.444 63 M N -0.875 118.757 119.600 0.053 0.000 2.117 63 M HA -0.197 4.283 4.480 0.000 0.000 0.262 63 M C 2.315 178.547 176.300 -0.112 0.000 1.065 63 M CA 1.781 57.065 55.300 -0.027 0.000 1.114 63 M CB -0.213 32.393 32.600 0.009 0.000 1.361 63 M HN 0.399 nan 8.290 nan 0.000 0.408 64 R N 0.228 120.681 120.500 -0.079 0.000 2.081 64 R HA -0.157 4.183 4.340 0.000 0.000 0.235 64 R C 1.701 177.909 176.300 -0.154 0.000 1.131 64 R CA 1.757 57.797 56.100 -0.100 0.000 0.960 64 R CB -0.515 29.750 30.300 -0.058 0.000 0.856 64 R HN 0.482 nan 8.270 nan 0.000 0.436 65 D N 0.659 120.964 120.400 -0.159 0.000 2.117 65 D HA -0.139 4.502 4.640 0.000 0.000 0.197 65 D C 1.914 177.958 176.300 -0.427 0.000 0.987 65 D CA 1.107 54.955 54.000 -0.252 0.000 0.829 65 D CB -0.183 40.485 40.800 -0.221 0.000 0.961 65 D HN 0.222 nan 8.370 nan 0.000 0.460 66 I N 0.425 120.699 120.570 -0.494 0.000 2.179 66 I HA -0.227 3.943 4.170 0.000 0.000 0.242 66 I C 2.411 178.124 176.117 -0.674 0.000 1.088 66 I CA 0.637 61.578 61.300 -0.599 0.000 1.357 66 I CB -0.139 37.556 38.000 -0.509 0.000 1.051 66 I HN -0.111 nan 8.210 nan 0.000 0.409 67 V N 0.984 120.547 119.914 -0.586 0.000 2.407 67 V HA -0.272 3.848 4.120 0.000 0.000 0.248 67 V C 2.685 178.594 176.094 -0.309 0.000 1.055 67 V CA 1.866 63.812 62.300 -0.589 0.000 1.049 67 V CB -0.925 30.684 31.823 -0.356 0.000 0.662 67 V HN 0.494 nan 8.190 nan 0.000 0.455 68 A N 0.565 123.257 122.820 -0.212 0.000 1.933 68 A HA -0.095 4.225 4.320 0.000 0.000 0.218 68 A C 2.371 179.938 177.584 -0.028 0.000 1.175 68 A CA 1.829 53.805 52.037 -0.102 0.000 0.628 68 A CB -1.062 17.875 19.000 -0.104 0.000 0.814 68 A HN 0.540 nan 8.150 nan 0.000 0.444 69 G N -1.906 106.868 108.800 -0.043 0.000 2.509 69 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 69 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 69 G C 1.127 176.357 174.900 0.550 0.000 1.124 69 G CA 0.648 45.841 45.100 0.156 0.000 0.776 69 G HN 0.375 nan 8.290 nan 0.000 0.547 70 F N 1.003 120.999 119.950 0.077 0.000 2.407 70 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 70 F C 1.724 177.480 175.800 -0.074 0.000 1.097 70 F CA 0.147 58.087 58.000 -0.101 0.000 1.422 70 F CB -0.180 38.566 39.000 -0.423 0.000 1.067 70 F HN 0.124 nan 8.300 nan 0.000 0.539 71 D N -0.233 120.266 120.400 0.165 0.000 2.349 71 D HA 0.070 4.710 4.640 0.000 0.000 0.224 71 D C 0.645 177.011 176.300 0.110 0.000 1.029 71 D CA 0.279 54.335 54.000 0.093 0.000 0.879 71 D CB 0.141 40.975 40.800 0.058 0.000 0.906 71 D HN 0.073 nan 8.370 nan 0.000 0.528 72 L N 0.593 121.930 121.223 0.190 0.000 2.468 72 L HA 0.348 4.688 4.340 0.000 0.000 0.254 72 L C -1.840 175.151 176.870 0.202 0.000 1.171 72 L CA -2.123 52.828 54.840 0.185 0.000 0.809 72 L CB -0.028 42.158 42.059 0.211 0.000 1.155 72 L HN -0.231 nan 8.230 nan 0.000 0.473 73 P HA -0.027 nan 4.420 nan 0.000 0.264 73 P C -0.528 176.924 177.300 0.252 0.000 1.183 73 P CA 0.425 63.617 63.100 0.153 0.000 0.763 73 P CB 0.231 31.997 31.700 0.110 0.000 0.807 74 D N -0.167 120.358 120.400 0.209 0.000 3.079 74 D HA -0.127 4.513 4.640 0.000 0.000 0.214 74 D C 0.873 177.375 176.300 0.335 0.000 1.145 74 D CA 1.577 55.744 54.000 0.278 0.000 0.958 74 D CB -1.544 39.441 40.800 0.308 0.000 1.117 74 D HN 0.592 nan 8.370 nan 0.000 0.416 75 G N 0.796 109.674 108.800 0.131 0.000 2.716 75 G HA2 0.370 4.330 3.960 0.000 0.000 0.251 75 G HA3 0.370 4.330 3.960 0.000 0.000 0.251 75 G C -2.140 172.292 174.900 -0.780 0.000 1.224 75 G CA -0.609 44.273 45.100 -0.363 0.000 0.891 75 G HN 0.035 nan 8.290 nan 0.000 0.561 76 P HA 0.198 nan 4.420 nan 0.000 0.274 76 P C 0.555 177.346 177.300 -0.849 0.000 1.231 76 P CA 0.234 62.163 63.100 -1.952 0.000 0.790 76 P CB 1.410 31.671 31.700 -2.399 0.000 0.951 77 A N 1.789 124.273 122.820 -0.561 0.000 2.015 77 A HA -0.115 4.205 4.320 0.000 0.000 0.219 77 A C 0.909 178.417 177.584 -0.126 0.000 1.163 77 A CA 1.638 53.527 52.037 -0.246 0.000 0.646 77 A CB -0.981 17.933 19.000 -0.145 0.000 0.806 77 A HN 0.776 nan 8.150 nan 0.000 0.448 78 H N -1.232 117.669 119.070 -0.281 0.000 3.012 78 H HA 0.588 5.144 4.556 0.000 0.000 0.367 78 H C -0.908 174.361 175.328 -0.099 0.000 1.211 78 H CA -0.604 55.338 56.048 -0.176 0.000 1.139 78 H CB 1.157 30.825 29.762 -0.157 0.000 1.838 78 H HN 0.418 nan 8.280 nan 0.000 0.550 79 H N 1.306 119.935 119.070 -0.735 0.000 3.042 79 H HA 0.493 5.049 4.556 0.000 0.000 0.346 79 H C -1.808 173.274 175.328 -0.409 0.000 1.294 79 H CA -0.859 54.942 56.048 -0.412 0.000 1.141 79 H CB 2.075 31.775 29.762 -0.103 0.000 1.872 79 H HN 0.731 nan 8.280 nan 0.000 0.541 80 D N 1.269 121.653 120.400 -0.027 0.000 2.583 80 D HA 0.535 5.175 4.640 0.000 0.000 0.248 80 D C -1.148 175.283 176.300 0.218 0.000 1.209 80 D CA -0.867 53.168 54.000 0.058 0.000 0.848 80 D CB 2.079 42.943 40.800 0.106 0.000 1.431 80 D HN 0.534 nan 8.370 nan 0.000 0.436 81 L N 0.105 121.450 121.223 0.204 0.000 2.365 81 L HA 0.827 5.167 4.340 0.000 0.000 0.273 81 L C -0.179 176.820 176.870 0.215 0.000 1.000 81 L CA -0.788 54.170 54.840 0.197 0.000 0.819 81 L CB 1.983 44.128 42.059 0.143 0.000 1.284 81 L HN 0.766 nan 8.230 nan 0.000 0.418 82 T N -2.696 111.996 114.554 0.229 0.000 2.883 82 T HA 0.487 4.837 4.350 0.000 0.000 0.296 82 T C -1.208 173.671 174.700 0.299 0.000 1.117 82 T CA -0.716 61.519 62.100 0.225 0.000 1.006 82 T CB 2.209 71.135 68.868 0.096 0.000 1.191 82 T HN 0.700 nan 8.240 nan 0.000 0.508 83 H N 1.560 120.773 119.070 0.239 0.000 2.600 83 H HA 0.512 5.068 4.556 0.000 0.000 0.357 83 H C -1.278 174.235 175.328 0.308 0.000 1.106 83 H CA -0.450 55.759 56.048 0.269 0.000 1.193 83 H CB 1.827 31.769 29.762 0.300 0.000 1.594 83 H HN 1.041 nan 8.280 nan 0.000 0.526 84 H N 4.054 122.877 119.070 -0.411 0.000 3.037 84 H HA 0.330 4.887 4.556 0.000 0.000 0.355 84 H C -1.392 173.727 175.328 -0.349 0.000 1.263 84 H CA -0.903 54.985 56.048 -0.266 0.000 1.129 84 H CB 1.294 31.020 29.762 -0.060 0.000 1.861 84 H HN 0.468 nan 8.280 nan 0.000 0.546 85 I N 2.945 123.442 120.570 -0.122 0.000 2.321 85 I HA 0.110 4.280 4.170 0.000 0.000 0.291 85 I C -0.024 176.132 176.117 0.065 0.000 0.998 85 I CA -0.654 60.587 61.300 -0.099 0.000 1.227 85 I CB 1.221 39.224 38.000 0.006 0.000 1.368 85 I HN 0.587 nan 8.210 nan 0.000 0.466 86 D N 4.432 124.862 120.400 0.049 0.000 2.433 86 D HA 0.001 4.641 4.640 0.000 0.000 0.255 86 D C 0.818 177.170 176.300 0.087 0.000 1.226 86 D CA -0.559 53.534 54.000 0.155 0.000 1.015 86 D CB 0.344 41.264 40.800 0.200 0.000 1.091 86 D HN 0.556 nan 8.370 nan 0.000 0.527 87 N N -0.763 117.978 118.700 0.069 0.000 2.521 87 N HA -0.141 4.599 4.740 0.000 0.000 0.188 87 N C 0.507 176.011 175.510 -0.011 0.000 1.146 87 N CA 0.590 53.655 53.050 0.024 0.000 0.893 87 N CB -0.169 38.323 38.487 0.008 0.000 0.975 87 N HN 0.341 nan 8.380 nan 0.000 0.451 88 Q N -0.516 119.265 119.800 -0.031 0.000 2.282 88 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 88 Q C 0.727 176.713 176.000 -0.023 0.000 0.878 88 Q CA 0.438 56.194 55.803 -0.077 0.000 0.944 88 Q CB 0.175 28.709 28.738 -0.341 0.000 1.100 88 Q HN 0.565 nan 8.270 nan 0.000 0.509 89 G N 0.808 109.593 108.800 -0.025 0.000 2.143 89 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 89 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 89 G C -0.381 174.403 174.900 -0.194 0.000 0.991 89 G CA -0.003 45.037 45.100 -0.099 0.000 0.689 89 G HN 0.288 nan 8.290 nan 0.000 0.522 90 Y N 1.138 121.333 120.300 -0.174 0.000 2.304 90 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 90 Y C 1.035 176.755 175.900 -0.300 0.000 1.123 90 Y CA -0.565 57.419 58.100 -0.193 0.000 1.218 90 Y CB 0.815 39.250 38.460 -0.042 0.000 1.207 90 Y HN 0.219 nan 8.280 nan 0.000 0.495 91 E N 3.166 123.120 120.200 -0.411 0.000 2.283 91 E HA 0.219 4.569 4.350 0.000 0.000 0.278 91 E C -0.841 175.478 176.600 -0.469 0.000 1.027 91 E CA -0.542 55.500 56.400 -0.597 0.000 0.843 91 E CB 0.716 29.866 29.700 -0.916 0.000 1.062 91 E HN 0.585 nan 8.360 nan 0.000 0.401 92 N N 3.364 121.778 118.700 -0.477 0.000 2.448 92 N HA 0.261 5.001 4.740 0.000 0.000 0.279 92 N C -0.974 174.505 175.510 -0.053 0.000 1.025 92 N CA -0.380 52.546 53.050 -0.207 0.000 0.898 92 N CB 1.587 39.889 38.487 -0.309 0.000 1.303 92 N HN 0.232 nan 8.380 nan 0.000 0.495 93 L N 3.660 124.965 121.223 0.137 0.000 2.276 93 L HA 0.561 4.901 4.340 0.000 0.000 0.286 93 L C -0.138 176.828 176.870 0.161 0.000 1.061 93 L CA -0.373 54.581 54.840 0.190 0.000 0.807 93 L CB 0.829 43.014 42.059 0.210 0.000 1.177 93 L HN 0.357 nan 8.230 nan 0.000 0.429 94 I N 3.966 124.669 120.570 0.221 0.000 2.447 94 I HA 0.326 4.497 4.170 0.000 0.000 0.287 94 I C -0.581 175.671 176.117 0.224 0.000 1.023 94 I CA -0.709 60.740 61.300 0.248 0.000 1.083 94 I CB 2.325 40.593 38.000 0.446 0.000 1.245 94 I HN 0.182 nan 8.210 nan 0.000 0.434 95 V N 6.878 126.877 119.914 0.141 0.000 2.370 95 V HA 0.326 4.446 4.120 0.000 0.000 0.279 95 V C -0.082 176.100 176.094 0.147 0.000 1.029 95 V CA -0.737 61.633 62.300 0.116 0.000 0.870 95 V CB 1.947 33.720 31.823 -0.083 0.000 0.984 95 V HN 0.485 nan 8.190 nan 0.000 0.451 96 V N 5.186 125.162 119.914 0.103 0.000 2.394 96 V HA 0.879 4.999 4.120 0.000 0.000 0.282 96 V C 0.516 176.489 176.094 -0.202 0.000 1.031 96 V CA 0.149 62.316 62.300 -0.221 0.000 0.881 96 V CB 1.323 32.809 31.823 -0.562 0.000 0.982 96 V HN 0.957 nan 8.190 nan 0.000 0.451 97 G N 5.339 113.918 108.800 -0.368 0.000 2.416 97 G HA2 0.613 4.573 3.960 0.000 0.000 0.329 97 G HA3 0.613 4.573 3.960 0.000 0.000 0.329 97 G C -1.762 172.684 174.900 -0.757 0.000 1.173 97 G CA -0.440 44.219 45.100 -0.734 0.000 0.929 97 G HN 0.678 nan 8.290 nan 0.000 0.475 98 Y N 0.633 120.600 120.300 -0.556 0.000 2.328 98 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 98 Y C -0.108 175.563 175.900 -0.382 0.000 0.960 98 Y CA -0.885 57.058 58.100 -0.262 0.000 1.134 98 Y CB 1.607 39.982 38.460 -0.141 0.000 1.166 98 Y HN 0.421 nan 8.280 nan 0.000 0.464 99 W N 3.510 124.757 121.300 -0.089 0.000 2.551 99 W HA 0.320 4.980 4.660 -0.000 0.000 0.330 99 W C 0.461 176.968 176.519 -0.020 0.000 1.063 99 W CA -0.935 56.349 57.345 -0.101 0.000 1.222 99 W CB 1.951 31.322 29.460 -0.149 0.000 1.349 99 W HN 0.585 nan 8.180 nan 0.000 0.536 100 K N 0.918 121.427 120.400 0.182 0.000 2.487 100 K HA -0.050 4.270 4.320 0.000 0.000 0.192 100 K C 0.149 176.834 176.600 0.141 0.000 1.027 100 K CA 0.733 57.099 56.287 0.132 0.000 1.054 100 K CB 0.202 32.747 32.500 0.075 0.000 0.824 100 K HN 0.422 nan 8.250 nan 0.000 0.510 101 D N -2.224 118.275 120.400 0.165 0.000 2.623 101 D HA 0.003 4.643 4.640 0.000 0.000 0.241 101 D C 0.605 176.954 176.300 0.082 0.000 1.241 101 D CA -0.572 53.498 54.000 0.117 0.000 0.788 101 D CB 1.315 42.170 40.800 0.091 0.000 1.413 101 D HN -0.303 nan 8.370 nan 0.000 0.429 102 V N 1.171 121.112 119.914 0.045 0.000 2.379 102 V HA -0.209 3.911 4.120 0.000 0.000 0.245 102 V C 2.736 178.823 176.094 -0.011 0.000 1.044 102 V CA 2.556 64.852 62.300 -0.006 0.000 1.036 102 V CB -0.763 31.058 31.823 -0.004 0.000 0.664 102 V HN 0.792 nan 8.190 nan 0.000 0.453 103 S N 1.285 116.997 115.700 0.020 0.000 2.368 103 S HA -0.220 4.250 4.470 0.000 0.000 0.225 103 S C 2.235 176.880 174.600 0.075 0.000 1.030 103 S CA 1.857 60.083 58.200 0.044 0.000 0.999 103 S CB -0.756 62.466 63.200 0.037 0.000 0.844 103 S HN 0.729 nan 8.310 nan 0.000 0.459 104 S N 1.361 117.107 115.700 0.077 0.000 2.359 104 S HA -0.218 4.252 4.470 0.000 0.000 0.224 104 S C 2.142 176.765 174.600 0.037 0.000 1.035 104 S CA 1.260 59.534 58.200 0.122 0.000 1.018 104 S CB -0.947 62.380 63.200 0.212 0.000 0.876 104 S HN 0.548 nan 8.310 nan 0.000 0.448 105 Q N 0.900 120.543 119.800 -0.262 0.000 2.084 105 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 105 Q C 2.098 177.938 176.000 -0.266 0.000 0.978 105 Q CA 2.180 57.508 55.803 -0.792 0.000 0.844 105 Q CB -0.542 27.503 28.738 -1.155 0.000 0.898 105 Q HN 0.893 nan 8.270 nan 0.000 0.426 106 H N 0.239 119.196 119.070 -0.187 0.000 2.321 106 H HA 0.016 4.572 4.556 0.000 0.000 0.300 106 H C 2.101 177.412 175.328 -0.028 0.000 1.087 106 H CA 1.922 57.913 56.048 -0.096 0.000 1.319 106 H CB 0.179 29.897 29.762 -0.074 0.000 1.379 106 H HN 0.111 nan 8.280 nan 0.000 0.501 107 R N -0.972 119.564 120.500 0.061 0.000 2.105 107 R HA -0.194 4.146 4.340 0.000 0.000 0.239 107 R C 2.116 178.440 176.300 0.039 0.000 1.135 107 R CA 1.521 57.647 56.100 0.043 0.000 0.967 107 R CB -0.568 29.796 30.300 0.108 0.000 0.861 107 R HN 0.483 nan 8.270 nan 0.000 0.442 108 W N 1.501 122.748 121.300 -0.087 0.000 2.378 108 W HA -0.200 4.460 4.660 0.000 0.000 0.313 108 W C 2.423 178.887 176.519 -0.091 0.000 1.197 108 W CA 1.962 59.286 57.345 -0.036 0.000 1.304 108 W CB -0.346 29.154 29.460 0.066 0.000 1.148 108 W HN 0.046 nan 8.180 nan 0.000 0.494 109 S N -1.023 114.609 115.700 -0.113 0.000 2.428 109 S HA -0.169 4.301 4.470 0.000 0.000 0.230 109 S C 1.625 176.010 174.600 -0.359 0.000 1.014 109 S CA 1.528 59.509 58.200 -0.364 0.000 0.957 109 S CB -1.317 61.789 63.200 -0.156 0.000 0.784 109 S HN 0.386 nan 8.310 nan 0.000 0.499 110 T N 0.461 114.811 114.554 -0.341 0.000 3.081 110 T HA 0.153 4.503 4.350 0.000 0.000 0.255 110 T C 0.989 175.567 174.700 -0.202 0.000 1.113 110 T CA 0.276 62.205 62.100 -0.285 0.000 1.082 110 T CB -0.671 67.974 68.868 -0.371 0.000 0.939 110 T HN 0.546 nan 8.240 nan 0.000 0.506 111 S N 1.347 116.916 115.700 -0.218 0.000 2.560 111 S HA 0.089 4.559 4.470 0.000 0.000 0.284 111 S C 1.277 175.778 174.600 -0.165 0.000 1.327 111 S CA -0.150 57.950 58.200 -0.166 0.000 1.055 111 S CB 0.705 63.806 63.200 -0.166 0.000 0.868 111 S HN 0.271 nan 8.310 nan 0.000 0.506 112 T N 4.345 118.838 114.554 -0.102 0.000 2.665 112 T HA -0.058 4.292 4.350 0.000 0.000 0.268 112 T C -0.875 173.781 174.700 -0.074 0.000 1.035 112 T CA 2.019 64.076 62.100 -0.073 0.000 1.151 112 T CB -1.530 67.312 68.868 -0.044 0.000 0.862 112 T HN 0.641 nan 8.240 nan 0.000 0.438 113 P HA 0.028 nan 4.420 nan 0.000 0.220 113 P C 1.251 178.489 177.300 -0.104 0.000 1.148 113 P CA 0.756 63.812 63.100 -0.073 0.000 0.803 113 P CB -0.114 31.539 31.700 -0.078 0.000 0.782 114 I N -0.902 119.526 120.570 -0.237 0.000 2.494 114 I HA -0.003 4.167 4.170 0.000 0.000 0.250 114 I C 2.204 178.243 176.117 -0.130 0.000 1.112 114 I CA 1.051 62.144 61.300 -0.345 0.000 1.438 114 I CB -1.859 35.590 38.000 -0.919 0.000 1.111 114 I HN -0.109 nan 8.210 nan 0.000 0.431 115 A N 1.509 124.250 122.820 -0.131 0.000 1.898 115 A HA -0.169 4.151 4.320 0.000 0.000 0.216 115 A C 2.518 180.130 177.584 0.047 0.000 1.181 115 A CA 2.165 54.183 52.037 -0.031 0.000 0.620 115 A CB -0.810 18.146 19.000 -0.074 0.000 0.819 115 A HN 0.533 nan 8.150 nan 0.000 0.442 116 S N -2.192 113.524 115.700 0.026 0.000 2.423 116 S HA -0.205 4.265 4.470 0.000 0.000 0.231 116 S C 1.714 176.346 174.600 0.054 0.000 1.014 116 S CA 1.217 59.431 58.200 0.024 0.000 0.965 116 S CB -0.694 62.512 63.200 0.010 0.000 0.785 116 S HN 0.735 nan 8.310 nan 0.000 0.495 117 W N 1.263 122.524 121.300 -0.064 0.000 2.409 117 W HA 0.122 4.782 4.660 -0.000 0.000 0.299 117 W C 2.265 178.754 176.519 -0.050 0.000 1.203 117 W CA 0.948 58.251 57.345 -0.070 0.000 1.298 117 W CB -0.398 29.021 29.460 -0.068 0.000 1.127 117 W HN 0.377 nan 8.180 nan 0.000 0.528 118 W N 1.046 122.356 121.300 0.017 0.000 2.436 118 W HA -0.103 4.557 4.660 0.000 0.000 0.284 118 W C 1.197 177.591 176.519 -0.208 0.000 1.225 118 W CA 1.496 58.769 57.345 -0.121 0.000 1.271 118 W CB -0.158 29.314 29.460 0.021 0.000 1.114 118 W HN -0.059 nan 8.180 nan 0.000 0.559 119 E N 0.388 120.519 120.200 -0.115 0.000 2.489 119 E HA -0.056 4.294 4.350 0.000 0.000 0.193 119 E C 0.913 177.368 176.600 -0.242 0.000 1.057 119 E CA -0.128 56.159 56.400 -0.188 0.000 0.866 119 E CB 0.297 29.958 29.700 -0.065 0.000 0.916 119 E HN -0.125 nan 8.360 nan 0.000 0.500 120 S N 1.516 117.034 115.700 -0.303 0.000 2.572 120 S HA -0.059 4.411 4.470 0.000 0.000 0.279 120 S C 1.379 175.797 174.600 -0.304 0.000 1.341 120 S CA -0.359 57.667 58.200 -0.289 0.000 1.043 120 S CB 0.833 63.822 63.200 -0.351 0.000 0.887 120 S HN 0.269 nan 8.310 nan 0.000 0.516 121 E N 2.698 122.771 120.200 -0.212 0.000 2.268 121 E HA -0.170 4.180 4.350 0.000 0.000 0.195 121 E C 0.587 177.075 176.600 -0.188 0.000 0.995 121 E CA 1.177 57.472 56.400 -0.176 0.000 0.836 121 E CB -0.500 29.130 29.700 -0.117 0.000 0.763 121 E HN 0.691 nan 8.360 nan 0.000 0.491 122 D N 1.143 121.410 120.400 -0.222 0.000 2.221 122 D HA -0.134 4.506 4.640 0.000 0.000 0.204 122 D C 1.843 177.991 176.300 -0.253 0.000 0.982 122 D CA 0.716 54.590 54.000 -0.211 0.000 0.857 122 D CB -0.136 40.526 40.800 -0.230 0.000 0.934 122 D HN 0.148 nan 8.370 nan 0.000 0.475 123 R N 0.053 120.304 120.500 -0.415 0.000 2.115 123 R HA 0.014 4.355 4.340 0.000 0.000 0.230 123 R C 2.381 178.617 176.300 -0.105 0.000 1.111 123 R CA 0.364 56.197 56.100 -0.446 0.000 0.976 123 R CB -0.619 29.218 30.300 -0.771 0.000 0.870 123 R HN 0.321 nan 8.270 nan 0.000 0.445 124 L N 0.583 121.727 121.223 -0.130 0.000 2.249 124 L HA -0.020 4.320 4.340 0.000 0.000 0.207 124 L C 2.267 179.125 176.870 -0.020 0.000 1.090 124 L CA 1.068 55.873 54.840 -0.059 0.000 0.802 124 L CB -0.259 41.750 42.059 -0.083 0.000 0.947 124 L HN 0.161 nan 8.230 nan 0.000 0.453 125 S N -1.973 113.706 115.700 -0.035 0.000 2.496 125 S HA -0.079 4.392 4.470 0.000 0.000 0.224 125 S C 1.454 176.062 174.600 0.014 0.000 0.996 125 S CA 0.332 58.523 58.200 -0.015 0.000 0.927 125 S CB -0.197 62.983 63.200 -0.032 0.000 0.774 125 S HN 0.258 nan 8.310 nan 0.000 0.524 126 D N 2.167 122.595 120.400 0.046 0.000 2.149 126 D HA 0.048 4.688 4.640 0.000 0.000 0.198 126 D C 1.820 178.158 176.300 0.064 0.000 0.990 126 D CA 1.751 55.806 54.000 0.092 0.000 0.839 126 D CB -0.751 40.196 40.800 0.245 0.000 0.948 126 D HN 0.648 nan 8.370 nan 0.000 0.460 127 G N -0.727 108.106 108.800 0.055 0.000 2.225 127 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 127 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 127 G C 0.317 175.232 174.900 0.025 0.000 0.988 127 G CA 0.418 45.542 45.100 0.041 0.000 0.625 127 G HN 0.343 nan 8.290 nan 0.000 0.527 128 L N 0.951 122.147 121.223 -0.046 0.000 2.421 128 L HA 0.670 5.011 4.340 0.000 0.000 0.263 128 L C 1.325 177.998 176.870 -0.328 0.000 1.122 128 L CA -0.432 54.283 54.840 -0.207 0.000 0.804 128 L CB 1.082 42.865 42.059 -0.459 0.000 1.150 128 L HN 0.182 nan 8.230 nan 0.000 0.457 129 G N 0.559 109.209 108.800 -0.249 0.000 2.420 129 G HA2 0.573 4.533 3.960 0.000 0.000 0.284 129 G HA3 0.573 4.533 3.960 0.000 0.000 0.284 129 G C -1.195 173.468 174.900 -0.395 0.000 1.177 129 G CA -0.177 44.835 45.100 -0.147 0.000 0.841 129 G HN 0.277 nan 8.290 nan 0.000 0.527 130 F N 0.287 120.366 119.950 0.215 0.000 2.565 130 F HA 0.667 5.194 4.527 0.000 0.000 0.313 130 F C -0.270 175.799 175.800 0.448 0.000 1.091 130 F CA -0.814 57.335 58.000 0.249 0.000 0.915 130 F CB 2.386 41.517 39.000 0.218 0.000 1.208 130 F HN 0.590 nan 8.300 nan 0.000 0.453 131 F N -0.492 119.807 119.950 0.581 0.000 2.626 131 F HA 0.842 5.369 4.527 0.000 0.000 0.311 131 F C -1.372 174.541 175.800 0.188 0.000 1.088 131 F CA -1.427 56.781 58.000 0.345 0.000 0.949 131 F CB 1.895 40.929 39.000 0.058 0.000 1.322 131 F HN 0.317 nan 8.300 nan 0.000 0.461 132 R N 1.429 122.032 120.500 0.171 0.000 2.483 132 R HA 0.370 4.710 4.340 0.000 0.000 0.303 132 R C -1.531 174.789 176.300 0.034 0.000 0.987 132 R CA -0.717 55.358 56.100 -0.041 0.000 0.881 132 R CB 2.171 32.197 30.300 -0.457 0.000 1.177 132 R HN 0.797 nan 8.270 nan 0.000 0.451 133 E N 4.274 124.593 120.200 0.199 0.000 2.183 133 E HA 0.310 4.660 4.350 0.000 0.000 0.250 133 E C -0.646 176.046 176.600 0.154 0.000 0.901 133 E CA -0.236 56.306 56.400 0.237 0.000 0.741 133 E CB 1.448 31.396 29.700 0.413 0.000 1.182 133 E HN 0.373 nan 8.360 nan 0.000 0.425 134 I N 3.448 123.953 120.570 -0.107 0.000 2.378 134 I HA 0.392 4.562 4.170 0.000 0.000 0.291 134 I C -0.226 175.711 176.117 -0.299 0.000 0.992 134 I CA -1.172 60.043 61.300 -0.143 0.000 1.154 134 I CB 1.443 39.334 38.000 -0.181 0.000 1.315 134 I HN 0.183 nan 8.210 nan 0.000 0.448 135 V N 2.484 122.237 119.914 -0.268 0.000 3.007 135 V HA 0.958 5.078 4.120 0.000 0.000 0.311 135 V C -0.464 175.468 176.094 -0.271 0.000 1.120 135 V CA -0.701 61.293 62.300 -0.510 0.000 0.980 135 V CB 1.915 33.065 31.823 -1.120 0.000 1.033 135 V HN 0.799 nan 8.190 nan 0.000 0.429 136 A N 3.668 126.380 122.820 -0.180 0.000 3.082 136 A HA 0.794 5.114 4.320 0.000 0.000 0.328 136 A C -2.748 174.980 177.584 0.241 0.000 1.089 136 A CA -1.386 50.678 52.037 0.046 0.000 0.802 136 A CB 0.571 19.577 19.000 0.008 0.000 1.138 136 A HN 0.736 nan 8.150 nan 0.000 0.474 137 P HA 0.251 nan 4.420 nan 0.000 0.280 137 P C -0.219 177.327 177.300 0.411 0.000 1.244 137 P CA -0.106 63.306 63.100 0.519 0.000 0.784 137 P CB 0.878 32.959 31.700 0.635 0.000 0.913 138 R N 1.729 122.428 120.500 0.331 0.000 2.774 138 R HA 0.241 4.581 4.340 0.000 0.000 0.269 138 R C 1.767 178.245 176.300 0.297 0.000 1.068 138 R CA -0.113 56.147 56.100 0.266 0.000 1.180 138 R CB -0.011 30.396 30.300 0.179 0.000 1.077 138 R HN 0.485 nan 8.270 nan 0.000 0.513 139 A N 1.710 124.652 122.820 0.204 0.000 1.978 139 A HA -0.224 4.096 4.320 0.000 0.000 0.220 139 A C 1.808 179.246 177.584 -0.243 0.000 1.170 139 A CA 1.942 53.971 52.037 -0.015 0.000 0.636 139 A CB -0.600 18.437 19.000 0.062 0.000 0.810 139 A HN 0.899 nan 8.150 nan 0.000 0.448 140 E N -0.599 119.569 120.200 -0.053 0.000 2.418 140 E HA -0.139 4.211 4.350 0.000 0.000 0.197 140 E C 1.198 177.827 176.600 0.048 0.000 1.026 140 E CA 0.944 57.318 56.400 -0.044 0.000 0.862 140 E CB -0.202 29.505 29.700 0.012 0.000 0.799 140 E HN 0.754 nan 8.360 nan 0.000 0.518 141 Q N 0.254 120.129 119.800 0.124 0.000 2.188 141 Q HA 0.225 4.565 4.340 0.000 0.000 0.212 141 Q C -0.892 175.367 176.000 0.432 0.000 0.846 141 Q CA -0.323 55.669 55.803 0.316 0.000 0.989 141 Q CB 0.331 29.236 28.738 0.279 0.000 1.114 141 Q HN 0.343 nan 8.270 nan 0.000 0.488 142 F N -0.937 119.039 119.950 0.044 0.000 2.626 142 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 142 F C -1.113 174.355 175.800 -0.554 0.000 1.088 142 F CA -1.472 56.383 58.000 -0.241 0.000 0.949 142 F CB 1.291 40.286 39.000 -0.009 0.000 1.322 142 F HN -0.171 nan 8.300 nan 0.000 0.461 143 E N -0.002 119.849 120.200 -0.581 0.000 2.343 143 E HA 0.709 5.059 4.350 0.000 0.000 0.270 143 E C -1.271 175.289 176.600 -0.067 0.000 0.895 143 E CA -0.757 55.375 56.400 -0.447 0.000 0.767 143 E CB 1.970 31.261 29.700 -0.682 0.000 1.248 143 E HN 0.858 nan 8.360 nan 0.000 0.440 144 T N -0.036 114.488 114.554 -0.051 0.000 2.907 144 T HA 0.723 5.073 4.350 0.000 0.000 0.292 144 T C -1.117 173.403 174.700 -0.300 0.000 1.043 144 T CA -0.969 61.054 62.100 -0.128 0.000 1.003 144 T CB 1.183 70.017 68.868 -0.057 0.000 1.084 144 T HN 0.503 nan 8.240 nan 0.000 0.483 145 L N 2.025 122.882 121.223 -0.610 0.000 2.505 145 L HA 0.653 4.993 4.340 0.000 0.000 0.266 145 L C -2.186 174.247 176.870 -0.728 0.000 0.954 145 L CA -0.622 53.872 54.840 -0.576 0.000 0.852 145 L CB 1.630 43.348 42.059 -0.570 0.000 1.282 145 L HN 0.843 nan 8.230 nan 0.000 0.403 146 Y N 3.091 123.268 120.300 -0.206 0.000 2.391 146 Y HA 0.630 5.180 4.550 0.000 0.000 0.341 146 Y C 0.630 176.441 175.900 -0.148 0.000 0.965 146 Y CA -0.612 57.258 58.100 -0.383 0.000 1.067 146 Y CB 2.312 40.349 38.460 -0.704 0.000 1.199 146 Y HN 0.641 nan 8.280 nan 0.000 0.450 147 A N 3.974 126.841 122.820 0.079 0.000 2.359 147 A HA 0.454 4.774 4.320 0.000 0.000 0.240 147 A C -0.531 177.400 177.584 0.577 0.000 1.306 147 A CA 0.148 52.435 52.037 0.416 0.000 0.898 147 A CB -1.153 18.102 19.000 0.424 0.000 0.956 147 A HN 0.612 nan 8.150 nan 0.000 0.497 148 F N -5.291 114.850 119.950 0.319 0.000 2.779 148 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 148 F C 0.222 175.785 175.800 -0.394 0.000 1.164 148 F CA -1.000 56.928 58.000 -0.120 0.000 0.924 148 F CB 0.779 39.742 39.000 -0.061 0.000 1.348 148 F HN -0.119 nan 8.300 nan 0.000 0.467 149 Q N -0.544 119.039 119.800 -0.361 0.000 2.280 149 Q HA 0.163 4.503 4.340 0.000 0.000 0.244 149 Q C -0.555 175.287 176.000 -0.263 0.000 0.847 149 Q CA -0.092 55.387 55.803 -0.540 0.000 0.945 149 Q CB 1.147 29.415 28.738 -0.783 0.000 1.115 149 Q HN 0.683 nan 8.270 nan 0.000 0.513 150 E N 1.071 121.220 120.200 -0.084 0.000 2.207 150 E HA 0.244 4.594 4.350 0.000 0.000 0.270 150 E C -0.811 175.747 176.600 -0.070 0.000 0.927 150 E CA -0.601 55.736 56.400 -0.106 0.000 0.799 150 E CB 1.447 31.073 29.700 -0.123 0.000 1.172 150 E HN -0.007 nan 8.360 nan 0.000 0.404 151 D N 0.910 121.225 120.400 -0.142 0.000 2.760 151 D HA -0.146 4.494 4.640 0.000 0.000 0.244 151 D C -0.864 175.333 176.300 -0.172 0.000 1.123 151 D CA 0.336 54.236 54.000 -0.167 0.000 0.719 151 D CB -1.109 39.585 40.800 -0.177 0.000 1.045 151 D HN 0.480 nan 8.370 nan 0.000 0.426 152 L N 0.686 121.759 121.223 -0.250 0.000 2.462 152 L HA 0.326 4.666 4.340 0.000 0.000 0.272 152 L C -1.331 175.333 176.870 -0.344 0.000 1.166 152 L CA -1.172 53.453 54.840 -0.358 0.000 0.880 152 L CB 0.026 41.717 42.059 -0.614 0.000 1.142 152 L HN 0.116 nan 8.230 nan 0.000 0.473 153 P HA 0.332 nan 4.420 nan 0.000 0.281 153 P C 0.362 177.492 177.300 -0.282 0.000 1.264 153 P CA 0.179 63.104 63.100 -0.292 0.000 0.824 153 P CB 1.455 32.937 31.700 -0.364 0.000 1.092 154 G N 0.054 108.745 108.800 -0.182 0.000 2.566 154 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 154 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 154 G C 0.932 175.267 174.900 -0.942 0.000 1.225 154 G CA 0.167 45.049 45.100 -0.363 0.000 0.966 154 G HN 0.466 nan 8.290 nan 0.000 0.560 155 V N 2.027 121.378 119.914 -0.938 0.000 2.594 155 V HA 0.072 4.192 4.120 0.000 0.000 0.253 155 V C 2.951 178.827 176.094 -0.363 0.000 1.069 155 V CA 3.235 65.068 62.300 -0.780 0.000 1.082 155 V CB -0.961 30.586 31.823 -0.461 0.000 0.680 155 V HN 1.701 nan 8.190 nan 0.000 0.469 156 G N -0.732 107.960 108.800 -0.180 0.000 2.462 156 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 156 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 156 G C 1.660 176.391 174.900 -0.282 0.000 1.121 156 G CA 0.860 45.888 45.100 -0.121 0.000 0.758 156 G HN 0.717 nan 8.290 nan 0.000 0.559 157 A N 0.329 122.889 122.820 -0.434 0.000 2.067 157 A HA 0.172 4.492 4.320 0.000 0.000 0.219 157 A C 2.404 179.769 177.584 -0.364 0.000 1.158 157 A CA 1.835 53.552 52.037 -0.533 0.000 0.661 157 A CB -0.287 18.055 19.000 -1.096 0.000 0.801 157 A HN 0.930 nan 8.150 nan 0.000 0.452 158 V N -3.895 115.851 119.914 -0.279 0.000 3.621 158 V HA 0.323 4.443 4.120 0.000 0.000 0.285 158 V C 0.861 176.912 176.094 -0.070 0.000 1.346 158 V CA -0.052 62.160 62.300 -0.145 0.000 1.104 158 V CB -0.840 30.929 31.823 -0.090 0.000 0.913 158 V HN 0.393 nan 8.190 nan 0.000 0.432 159 M N 0.724 120.282 119.600 -0.070 0.000 2.114 159 M HA 0.336 4.816 4.480 0.000 0.000 0.280 159 M C 0.938 177.217 176.300 -0.035 0.000 1.209 159 M CA -0.171 55.128 55.300 -0.002 0.000 1.044 159 M CB 0.370 32.998 32.600 0.046 0.000 1.404 159 M HN 0.030 nan 8.290 nan 0.000 0.499 160 D N -0.325 120.069 120.400 -0.010 0.000 2.213 160 D HA 0.210 4.850 4.640 0.000 0.000 0.205 160 D C 0.715 176.987 176.300 -0.046 0.000 0.961 160 D CA 0.834 54.820 54.000 -0.024 0.000 0.853 160 D CB 0.435 41.234 40.800 -0.002 0.000 0.967 160 D HN 0.753 nan 8.370 nan 0.000 0.496 161 G N -0.469 108.302 108.800 -0.049 0.000 2.348 161 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 161 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 161 G C -1.794 173.064 174.900 -0.071 0.000 1.258 161 G CA -0.730 44.326 45.100 -0.073 0.000 0.868 161 G HN 0.043 nan 8.290 nan 0.000 0.488 162 I N 1.109 121.634 120.570 -0.076 0.000 2.525 162 I HA 0.650 4.820 4.170 0.000 0.000 0.301 162 I C 1.010 177.142 176.117 0.025 0.000 0.992 162 I CA -0.283 60.983 61.300 -0.057 0.000 1.162 162 I CB 1.953 39.867 38.000 -0.143 0.000 1.332 162 I HN 0.851 nan 8.210 nan 0.000 0.458 163 S N 4.551 120.313 115.700 0.102 0.000 2.661 163 S HA 0.727 5.197 4.470 0.000 0.000 0.265 163 S C 0.440 175.186 174.600 0.243 0.000 1.225 163 S CA -0.230 58.054 58.200 0.139 0.000 0.986 163 S CB 0.758 64.037 63.200 0.132 0.000 1.008 163 S HN 0.875 nan 8.310 nan 0.000 0.565 164 G N -0.515 108.403 108.800 0.198 0.000 2.553 164 G HA2 0.356 4.316 3.960 0.000 0.000 0.278 164 G HA3 0.356 4.316 3.960 0.000 0.000 0.278 164 G C -0.681 174.331 174.900 0.186 0.000 1.349 164 G CA -0.881 44.368 45.100 0.248 0.000 1.037 164 G HN 0.831 nan 8.290 nan 0.000 0.508 165 E N -0.531 119.678 120.200 0.014 0.000 2.415 165 E HA 0.179 4.529 4.350 0.000 0.000 0.263 165 E C 0.097 176.602 176.600 -0.158 0.000 0.995 165 E CA 0.223 56.427 56.400 -0.326 0.000 0.915 165 E CB 0.764 30.302 29.700 -0.271 0.000 0.951 165 E HN 0.424 nan 8.360 nan 0.000 0.449 166 I N -0.207 120.265 120.570 -0.164 0.000 2.498 166 I HA 0.219 4.389 4.170 0.000 0.000 0.301 166 I C 1.009 177.153 176.117 0.046 0.000 0.984 166 I CA -0.607 60.678 61.300 -0.026 0.000 1.204 166 I CB 1.308 39.305 38.000 -0.004 0.000 1.362 166 I HN 0.413 nan 8.210 nan 0.000 0.471 167 N N 2.436 121.165 118.700 0.048 0.000 2.171 167 N HA -0.109 4.631 4.740 0.000 0.000 0.184 167 N C 0.303 175.919 175.510 0.178 0.000 1.021 167 N CA 0.982 54.084 53.050 0.086 0.000 0.854 167 N CB 0.233 38.775 38.487 0.091 0.000 0.994 167 N HN 0.726 nan 8.380 nan 0.000 0.426 168 E N 0.496 120.780 120.200 0.139 0.000 2.346 168 E HA 0.057 4.407 4.350 0.000 0.000 0.317 168 E C -0.805 175.797 176.600 0.002 0.000 1.404 168 E CA 0.002 56.473 56.400 0.118 0.000 1.534 168 E CB -0.206 29.537 29.700 0.071 0.000 1.309 168 E HN 0.542 nan 8.360 nan 0.000 0.499 169 H N -3.027 115.989 119.070 -0.090 0.000 2.990 169 H HA 0.662 5.219 4.556 0.001 0.000 0.336 169 H C 0.597 175.828 175.328 -0.161 0.000 1.306 169 H CA -0.761 55.125 56.048 -0.271 0.000 1.118 169 H CB 0.986 30.628 29.762 -0.200 0.000 1.856 169 H HN 0.097 nan 8.280 nan 0.000 0.538 170 G N -0.407 108.301 108.800 -0.154 0.000 2.144 170 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 170 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 170 G C -0.683 174.351 174.900 0.222 0.000 0.988 170 G CA 0.312 45.430 45.100 0.030 0.000 0.659 170 G HN 1.166 nan 8.290 nan 0.000 0.522 171 Y N -3.661 116.590 120.300 -0.082 0.000 2.552 171 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 171 Y C -0.164 175.629 175.900 -0.178 0.000 1.094 171 Y CA -3.423 54.562 58.100 -0.192 0.000 1.028 171 Y CB 0.351 38.686 38.460 -0.208 0.000 1.321 171 Y HN 0.112 nan 8.280 nan 0.000 0.456 172 W N 2.796 124.192 121.300 0.160 0.000 2.264 172 W HA 0.417 5.075 4.660 -0.003 0.000 0.331 172 W C 1.122 177.694 176.519 0.088 0.000 1.364 172 W CA 1.384 58.763 57.345 0.056 0.000 1.253 172 W CB 0.641 30.100 29.460 -0.001 0.000 1.215 172 W HN 1.182 nan 8.180 nan 0.000 0.561 173 G N 0.383 109.335 108.800 0.252 0.000 2.195 173 G HA2 -0.411 3.549 3.960 0.000 0.000 0.224 173 G HA3 -0.411 3.549 3.960 0.000 0.000 0.224 173 G C 1.256 176.179 174.900 0.038 0.000 0.990 173 G CA 0.343 45.545 45.100 0.169 0.000 0.639 173 G HN 0.703 nan 8.290 nan 0.000 0.514 174 S N -0.002 115.528 115.700 -0.282 0.000 2.406 174 S HA 0.021 4.491 4.470 0.000 0.000 0.228 174 S C 2.349 176.874 174.600 -0.126 0.000 1.020 174 S CA 1.703 59.590 58.200 -0.522 0.000 0.965 174 S CB -0.323 62.179 63.200 -1.162 0.000 0.798 174 S HN 0.887 nan 8.310 nan 0.000 0.488 175 M N 1.749 121.353 119.600 0.007 0.000 2.065 175 M HA -0.178 4.302 4.480 0.000 0.000 0.259 175 M C 2.546 179.011 176.300 0.275 0.000 1.069 175 M CA 2.057 57.446 55.300 0.149 0.000 1.110 175 M CB -0.299 32.416 32.600 0.192 0.000 1.328 175 M HN 0.407 nan 8.290 nan 0.000 0.405 176 R N 0.220 120.847 120.500 0.212 0.000 2.096 176 R HA -0.200 4.140 4.340 0.000 0.000 0.240 176 R C 1.728 178.160 176.300 0.219 0.000 1.139 176 R CA 2.408 58.624 56.100 0.194 0.000 0.952 176 R CB -0.381 29.955 30.300 0.059 0.000 0.854 176 R HN 0.588 nan 8.270 nan 0.000 0.436 177 E N -0.415 119.863 120.200 0.130 0.000 2.338 177 E HA -0.132 4.218 4.350 0.000 0.000 0.197 177 E C 1.983 178.628 176.600 0.076 0.000 1.007 177 E CA 0.626 57.080 56.400 0.090 0.000 0.849 177 E CB 0.092 29.846 29.700 0.090 0.000 0.774 177 E HN 0.366 nan 8.360 nan 0.000 0.506 178 R N 0.027 120.572 120.500 0.076 0.000 2.236 178 R HA 0.029 4.369 4.340 0.000 0.000 0.208 178 R C 0.062 176.319 176.300 -0.070 0.000 1.036 178 R CA 0.114 56.205 56.100 -0.015 0.000 1.001 178 R CB 0.023 30.284 30.300 -0.065 0.000 0.896 178 R HN 0.038 nan 8.270 nan 0.000 0.464 179 F N 1.893 121.808 119.950 -0.059 0.000 2.533 179 F HA 0.101 4.628 4.527 -0.000 0.000 0.378 179 F C -1.306 174.435 175.800 -0.098 0.000 1.070 179 F CA -2.166 55.785 58.000 -0.082 0.000 1.172 179 F CB 0.788 39.752 39.000 -0.060 0.000 1.085 179 F HN -0.160 nan 8.300 nan 0.000 0.552 180 P HA -0.206 nan 4.420 nan 0.000 0.218 180 P C 1.978 179.274 177.300 -0.007 0.000 1.148 180 P CA 1.283 64.359 63.100 -0.040 0.000 0.822 180 P CB 0.194 31.825 31.700 -0.115 0.000 0.784 181 I N -0.309 120.285 120.570 0.041 0.000 2.756 181 I HA -0.183 3.987 4.170 0.000 0.000 0.262 181 I C 1.740 177.830 176.117 -0.045 0.000 1.225 181 I CA 1.074 62.379 61.300 0.008 0.000 1.472 181 I CB -0.158 37.862 38.000 0.034 0.000 1.094 181 I HN 0.019 nan 8.210 nan 0.000 0.454 182 S N -0.400 115.284 115.700 -0.026 0.000 2.474 182 S HA -0.206 4.264 4.470 0.000 0.000 0.235 182 S C 1.704 176.212 174.600 -0.154 0.000 0.997 182 S CA 0.648 58.786 58.200 -0.104 0.000 0.949 182 S CB -0.342 62.837 63.200 -0.035 0.000 0.766 182 S HN 0.575 nan 8.310 nan 0.000 0.517 183 Q N 0.872 120.609 119.800 -0.105 0.000 2.291 183 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 183 Q C 2.107 178.017 176.000 -0.151 0.000 0.976 183 Q CA 1.697 57.434 55.803 -0.111 0.000 0.875 183 Q CB -0.184 28.510 28.738 -0.074 0.000 0.927 183 Q HN 0.960 nan 8.270 nan 0.000 0.450 184 T N -4.792 109.659 114.554 -0.172 0.000 3.051 184 T HA 0.082 4.432 4.350 0.000 0.000 0.254 184 T C 0.007 174.560 174.700 -0.245 0.000 0.916 184 T CA -0.395 61.600 62.100 -0.176 0.000 0.894 184 T CB 0.631 69.444 68.868 -0.093 0.000 1.251 184 T HN -0.062 nan 8.240 nan 0.000 0.517 185 D N -0.826 119.423 120.400 -0.251 0.000 2.498 185 D HA 0.315 4.955 4.640 0.000 0.000 0.247 185 D C -0.532 175.620 176.300 -0.247 0.000 1.070 185 D CA -0.666 53.216 54.000 -0.196 0.000 0.842 185 D CB 1.838 42.598 40.800 -0.066 0.000 1.361 185 D HN 0.264 nan 8.370 nan 0.000 0.484 186 W N 2.904 124.186 121.300 -0.030 0.000 2.678 186 W HA 0.090 4.749 4.660 -0.001 0.000 0.256 186 W C 1.494 177.968 176.519 -0.075 0.000 1.280 186 W CA -0.136 57.182 57.345 -0.044 0.000 1.345 186 W CB -0.078 29.367 29.460 -0.026 0.000 1.118 186 W HN 0.417 nan 8.180 nan 0.000 0.629 187 M N 0.963 120.632 119.600 0.116 0.000 2.393 187 M HA -0.312 4.168 4.480 0.000 0.000 0.201 187 M C 0.246 176.586 176.300 0.067 0.000 0.403 187 M CA 0.623 55.938 55.300 0.024 0.000 0.471 187 M CB -1.801 30.716 32.600 -0.137 0.000 1.669 187 M HN 0.188 nan 8.290 nan 0.000 0.864 188 Q N 1.042 120.919 119.800 0.127 0.000 2.313 188 Q HA 0.568 4.908 4.340 0.000 0.000 0.266 188 Q C 0.262 176.318 176.000 0.093 0.000 0.989 188 Q CA 0.367 56.225 55.803 0.092 0.000 0.890 188 Q CB 1.086 29.870 28.738 0.077 0.000 1.200 188 Q HN 0.463 nan 8.270 nan 0.000 0.396 189 A N 3.449 126.324 122.820 0.093 0.000 2.425 189 A HA 0.503 4.823 4.320 0.000 0.000 0.249 189 A C -0.478 177.154 177.584 0.081 0.000 1.084 189 A CA 0.255 52.380 52.037 0.147 0.000 0.781 189 A CB 0.458 19.564 19.000 0.178 0.000 1.019 189 A HN 0.848 nan 8.150 nan 0.000 0.490 190 S N 0.738 116.500 115.700 0.103 0.000 2.550 190 S HA 0.846 5.316 4.470 0.000 0.000 0.270 190 S C -0.041 174.568 174.600 0.015 0.000 1.145 190 S CA 0.273 58.488 58.200 0.026 0.000 0.852 190 S CB 0.970 64.202 63.200 0.053 0.000 1.119 190 S HN 2.812 nan 8.310 nan 0.000 0.465 191 G N 1.269 110.047 108.800 -0.037 0.000 2.698 191 G HA2 0.185 4.145 3.960 0.000 0.000 0.225 191 G HA3 0.185 4.145 3.960 0.000 0.000 0.225 191 G C -0.890 173.931 174.900 -0.133 0.000 1.345 191 G CA -0.047 45.055 45.100 0.002 0.000 0.871 191 G HN 1.625 nan 8.290 nan 0.000 0.540 192 E N -1.484 118.730 120.200 0.024 0.000 2.367 192 E HA 0.636 4.986 4.350 0.000 0.000 0.273 192 E C -0.932 175.775 176.600 0.178 0.000 0.903 192 E CA -1.245 55.171 56.400 0.025 0.000 0.764 192 E CB 2.352 32.040 29.700 -0.020 0.000 1.252 192 E HN 0.912 nan 8.360 nan 0.000 0.446 193 L N 2.622 123.946 121.223 0.169 0.000 2.418 193 L HA 0.265 4.606 4.340 0.000 0.000 0.274 193 L C -0.670 176.134 176.870 -0.109 0.000 1.135 193 L CA 0.510 55.339 54.840 -0.019 0.000 0.870 193 L CB -0.173 41.657 42.059 -0.382 0.000 1.154 193 L HN 0.585 nan 8.230 nan 0.000 0.462 194 R N 3.746 124.209 120.500 -0.062 0.000 2.651 194 R HA 0.590 4.930 4.340 0.000 0.000 0.278 194 R C -1.404 174.882 176.300 -0.023 0.000 1.010 194 R CA -1.097 54.927 56.100 -0.128 0.000 0.896 194 R CB 1.064 31.292 30.300 -0.121 0.000 1.211 194 R HN 0.255 nan 8.270 nan 0.000 0.456 195 V N 4.250 124.138 119.914 -0.043 0.000 2.479 195 V HA 0.053 4.173 4.120 0.000 0.000 0.281 195 V C 1.490 177.666 176.094 0.135 0.000 1.031 195 V CA 0.077 62.405 62.300 0.047 0.000 1.038 195 V CB 0.542 32.378 31.823 0.022 0.000 0.981 195 V HN 0.840 nan 8.190 nan 0.000 0.478 196 I N 2.219 122.863 120.570 0.123 0.000 4.070 196 I HA 0.692 4.862 4.170 0.000 0.000 0.328 196 I C 0.712 176.882 176.117 0.088 0.000 1.298 196 I CA 0.222 61.594 61.300 0.119 0.000 1.173 196 I CB 0.415 38.478 38.000 0.105 0.000 1.051 196 I HN 0.521 nan 8.210 nan 0.000 0.409 197 A N 0.836 123.707 122.820 0.084 0.000 2.517 197 A HA 0.728 5.048 4.320 0.000 0.000 0.297 197 A C 0.070 177.690 177.584 0.060 0.000 1.050 197 A CA -0.051 52.025 52.037 0.065 0.000 0.694 197 A CB 0.590 19.628 19.000 0.062 0.000 1.277 197 A HN 0.918 nan 8.150 nan 0.000 0.400 198 G N 0.642 109.467 108.800 0.042 0.000 2.681 198 G HA2 0.322 4.282 3.960 0.000 0.000 0.220 198 G HA3 0.322 4.282 3.960 0.000 0.000 0.220 198 G C -0.780 174.135 174.900 0.024 0.000 1.353 198 G CA 0.393 45.511 45.100 0.031 0.000 0.872 198 G HN 1.811 nan 8.290 nan 0.000 0.557 199 D N -0.635 119.772 120.400 0.011 0.000 2.891 199 D HA 0.574 5.214 4.640 0.000 0.000 0.224 199 D C -1.494 174.793 176.300 -0.021 0.000 1.321 199 D CA -1.402 52.596 54.000 -0.004 0.000 0.929 199 D CB 1.783 42.581 40.800 -0.003 0.000 1.551 199 D HN 0.054 nan 8.370 nan 0.000 0.574 200 P HA -0.014 nan 4.420 nan 0.000 0.220 200 P C 1.006 178.267 177.300 -0.065 0.000 1.148 200 P CA 1.037 64.088 63.100 -0.081 0.000 0.803 200 P CB 0.277 31.901 31.700 -0.127 0.000 0.782 201 A N -0.833 121.959 122.820 -0.046 0.000 2.067 201 A HA -0.067 4.253 4.320 0.000 0.000 0.219 201 A C 2.073 179.644 177.584 -0.021 0.000 1.158 201 A CA 1.364 53.381 52.037 -0.033 0.000 0.661 201 A CB -1.193 17.791 19.000 -0.027 0.000 0.801 201 A HN 0.109 nan 8.150 nan 0.000 0.452 202 V N -1.566 118.337 119.914 -0.018 0.000 3.644 202 V HA 0.357 4.477 4.120 0.000 0.000 0.267 202 V C 1.527 177.617 176.094 -0.007 0.000 1.277 202 V CA 0.760 63.055 62.300 -0.009 0.000 1.096 202 V CB -0.983 30.836 31.823 -0.007 0.000 0.828 202 V HN 1.032 nan 8.190 nan 0.000 0.446 203 G N 0.192 108.985 108.800 -0.013 0.000 2.525 203 G HA2 0.240 4.200 3.960 0.000 0.000 0.248 203 G HA3 0.240 4.200 3.960 0.000 0.000 0.248 203 G C 0.642 175.544 174.900 0.002 0.000 1.238 203 G CA -0.388 44.709 45.100 -0.006 0.000 0.926 203 G HN 1.716 nan 8.290 nan 0.000 0.574 204 G N -0.737 108.066 108.800 0.006 0.000 2.569 204 G HA2 -0.013 3.947 3.960 0.000 0.000 0.259 204 G HA3 -0.013 3.947 3.960 0.000 0.000 0.259 204 G C 0.169 175.074 174.900 0.008 0.000 1.263 204 G CA 0.865 45.964 45.100 -0.003 0.000 0.928 204 G HN 1.416 nan 8.290 nan 0.000 0.572 205 R N -0.447 120.047 120.500 -0.010 0.000 2.234 205 R HA 0.504 4.844 4.340 0.000 0.000 0.324 205 R C -0.334 175.999 176.300 0.056 0.000 1.054 205 R CA -0.349 55.754 56.100 0.005 0.000 0.912 205 R CB 1.220 31.492 30.300 -0.047 0.000 1.030 205 R HN 0.433 nan 8.270 nan 0.000 0.455 206 V N 3.968 123.957 119.914 0.124 0.000 2.656 206 V HA 0.406 4.527 4.120 0.000 0.000 0.307 206 V C -0.342 175.887 176.094 0.225 0.000 1.051 206 V CA -0.875 61.512 62.300 0.145 0.000 0.893 206 V CB 2.190 34.082 31.823 0.116 0.000 0.999 206 V HN 0.405 nan 8.190 nan 0.000 0.426 207 V N 4.789 124.810 119.914 0.177 0.000 2.487 207 V HA 0.593 4.713 4.120 0.000 0.000 0.298 207 V C -0.463 175.740 176.094 0.181 0.000 1.028 207 V CA -0.568 61.848 62.300 0.194 0.000 0.860 207 V CB 2.014 33.923 31.823 0.144 0.000 0.991 207 V HN 0.619 nan 8.190 nan 0.000 0.427 208 V N 5.397 125.452 119.914 0.236 0.000 2.540 208 V HA 0.555 4.675 4.120 0.000 0.000 0.302 208 V C -0.023 176.224 176.094 0.254 0.000 1.035 208 V CA -0.801 61.627 62.300 0.212 0.000 0.873 208 V CB 2.080 34.029 31.823 0.209 0.000 0.992 208 V HN 0.799 nan 8.190 nan 0.000 0.428 209 R N 1.871 122.482 120.500 0.185 0.000 2.474 209 R HA 0.650 4.990 4.340 0.000 0.000 0.295 209 R C 0.464 176.895 176.300 0.218 0.000 0.980 209 R CA -0.312 55.894 56.100 0.177 0.000 0.934 209 R CB 1.965 32.338 30.300 0.122 0.000 1.101 209 R HN 0.925 nan 8.270 nan 0.000 0.469 210 G N 0.572 109.533 108.800 0.269 0.000 2.588 210 G HA2 0.261 4.221 3.960 0.000 0.000 0.281 210 G HA3 0.261 4.221 3.960 0.000 0.000 0.281 210 G C -0.636 174.374 174.900 0.183 0.000 1.236 210 G CA -0.317 44.928 45.100 0.243 0.000 0.969 210 G HN 0.760 nan 8.290 nan 0.000 0.504 211 H N -2.272 116.928 119.070 0.217 0.000 2.771 211 H HA 0.606 5.162 4.556 -0.000 0.000 0.344 211 H C -0.919 174.533 175.328 0.207 0.000 1.260 211 H CA -1.084 55.073 56.048 0.181 0.000 1.276 211 H CB 0.652 30.506 29.762 0.155 0.000 1.881 211 H HN 0.288 nan 8.280 nan 0.000 0.615 212 D N 0.480 121.106 120.400 0.377 0.000 2.487 212 D HA 0.036 4.676 4.640 0.000 0.000 0.243 212 D C -0.138 176.342 176.300 0.300 0.000 1.154 212 D CA 0.803 54.970 54.000 0.278 0.000 0.876 212 D CB -0.144 40.785 40.800 0.217 0.000 1.161 212 D HN 0.639 nan 8.370 nan 0.000 0.478 213 N N 2.085 120.900 118.700 0.191 0.000 2.776 213 N HA -0.210 4.530 4.740 0.000 0.000 0.249 213 N C -0.264 175.313 175.510 0.112 0.000 1.111 213 N CA 0.316 53.433 53.050 0.112 0.000 0.711 213 N CB -1.380 37.160 38.487 0.088 0.000 1.065 213 N HN 0.546 nan 8.380 nan 0.000 0.556 214 I N 0.728 121.355 120.570 0.095 0.000 2.815 214 I HA 0.044 4.214 4.170 0.000 0.000 0.291 214 I C 1.193 177.346 176.117 0.060 0.000 1.209 214 I CA 0.455 61.832 61.300 0.128 0.000 1.431 214 I CB 0.455 38.573 38.000 0.197 0.000 1.351 214 I HN 0.238 nan 8.210 nan 0.000 0.585 215 A N 7.294 130.174 122.820 0.099 0.000 2.337 215 A HA 0.722 5.042 4.320 0.000 0.000 0.329 215 A C -1.023 176.633 177.584 0.121 0.000 1.146 215 A CA -0.495 51.534 52.037 -0.014 0.000 0.800 215 A CB 1.437 20.420 19.000 -0.028 0.000 1.220 215 A HN 0.537 nan 8.150 nan 0.000 0.472 216 L N 2.963 124.210 121.223 0.040 0.000 2.349 216 L HA 0.690 5.030 4.340 0.000 0.000 0.278 216 L C -0.925 175.982 176.870 0.063 0.000 0.996 216 L CA -0.460 54.424 54.840 0.073 0.000 0.825 216 L CB 1.195 43.400 42.059 0.244 0.000 1.243 216 L HN 0.675 nan 8.230 nan 0.000 0.412 217 I N 4.555 125.159 120.570 0.057 0.000 2.377 217 I HA 0.563 4.733 4.170 0.000 0.000 0.293 217 I C -0.845 175.334 176.117 0.105 0.000 0.987 217 I CA -0.683 60.637 61.300 0.033 0.000 1.185 217 I CB 0.821 38.794 38.000 -0.046 0.000 1.341 217 I HN 0.639 nan 8.210 nan 0.000 0.455 218 R N 5.014 125.593 120.500 0.133 0.000 2.275 218 R HA 0.388 4.728 4.340 0.000 0.000 0.326 218 R C -0.955 175.406 176.300 0.101 0.000 0.973 218 R CA -0.457 55.759 56.100 0.192 0.000 0.854 218 R CB 1.412 31.845 30.300 0.220 0.000 1.156 218 R HN 0.490 nan 8.270 nan 0.000 0.487 219 S N 1.370 117.143 115.700 0.123 0.000 2.530 219 S HA 0.783 5.253 4.470 0.000 0.000 0.322 219 S C -0.330 174.274 174.600 0.007 0.000 1.085 219 S CA -0.524 57.690 58.200 0.024 0.000 1.096 219 S CB 0.840 64.130 63.200 0.149 0.000 0.988 219 S HN 0.713 nan 8.310 nan 0.000 0.466 220 G N 2.897 111.425 108.800 -0.455 0.000 2.498 220 G HA2 0.667 4.628 3.960 0.000 0.000 0.312 220 G HA3 0.667 4.628 3.960 0.000 0.000 0.312 220 G C -1.774 173.191 174.900 0.108 0.000 1.230 220 G CA -0.700 44.307 45.100 -0.155 0.000 0.968 220 G HN 0.575 nan 8.290 nan 0.000 0.481 221 Q N 0.212 120.252 119.800 0.401 0.000 2.323 221 Q HA 0.500 4.841 4.340 0.000 0.000 0.271 221 Q C -1.598 174.671 176.000 0.449 0.000 1.048 221 Q CA -0.719 55.303 55.803 0.364 0.000 0.792 221 Q CB 2.983 31.921 28.738 0.333 0.000 1.280 221 Q HN 0.502 nan 8.270 nan 0.000 0.441 222 D N 1.667 122.247 120.400 0.299 0.000 2.542 222 D HA 0.297 4.937 4.640 0.000 0.000 0.252 222 D C -1.110 175.263 176.300 0.120 0.000 1.222 222 D CA -0.680 53.408 54.000 0.146 0.000 0.895 222 D CB 0.595 41.406 40.800 0.018 0.000 1.207 222 D HN 0.753 nan 8.370 nan 0.000 0.558 223 W N 3.591 124.820 121.300 -0.118 0.000 2.653 223 W HA 0.576 5.236 4.660 0.001 0.000 0.391 223 W C 0.790 177.289 176.519 -0.033 0.000 0.962 223 W CA -0.137 57.146 57.345 -0.103 0.000 1.900 223 W CB -0.157 29.231 29.460 -0.119 0.000 1.176 223 W HN 0.338 nan 8.180 nan 0.000 0.582 224 A N 1.020 123.659 122.820 -0.302 0.000 1.972 224 A HA -0.167 4.153 4.320 0.000 0.000 0.219 224 A C 1.603 179.116 177.584 -0.118 0.000 1.169 224 A CA 2.063 53.929 52.037 -0.286 0.000 0.635 224 A CB -0.416 18.414 19.000 -0.284 0.000 0.810 224 A HN 0.312 nan 8.150 nan 0.000 0.446 225 D N -0.743 119.610 120.400 -0.078 0.000 2.398 225 D HA 0.353 4.993 4.640 0.000 0.000 0.210 225 D C 0.511 176.812 176.300 0.000 0.000 1.094 225 D CA 0.535 54.507 54.000 -0.046 0.000 0.839 225 D CB 0.198 40.955 40.800 -0.073 0.000 0.963 225 D HN 0.392 nan 8.370 nan 0.000 0.506 226 A N 1.047 123.894 122.820 0.045 0.000 2.425 226 A HA 0.168 4.488 4.320 0.000 0.000 0.249 226 A C 0.801 178.435 177.584 0.084 0.000 1.084 226 A CA -0.138 51.948 52.037 0.081 0.000 0.781 226 A CB 0.938 20.024 19.000 0.143 0.000 1.019 226 A HN -0.144 nan 8.150 nan 0.000 0.490 227 E N 0.875 121.115 120.200 0.067 0.000 2.342 227 E HA 0.358 4.708 4.350 0.000 0.000 0.257 227 E C 1.644 178.290 176.600 0.078 0.000 1.150 227 E CA 0.485 56.922 56.400 0.061 0.000 0.926 227 E CB 0.920 30.645 29.700 0.042 0.000 1.074 227 E HN 0.700 nan 8.360 nan 0.000 0.449 228 A N 2.138 124.999 122.820 0.069 0.000 1.929 228 A HA -0.306 4.014 4.320 0.000 0.000 0.221 228 A C 1.623 179.250 177.584 0.071 0.000 1.211 228 A CA 2.721 54.801 52.037 0.072 0.000 0.657 228 A CB -0.744 18.289 19.000 0.055 0.000 0.827 228 A HN 0.763 nan 8.150 nan 0.000 0.462 229 D N -0.815 119.620 120.400 0.058 0.000 2.097 229 D HA -0.207 4.433 4.640 0.000 0.000 0.197 229 D C 1.794 178.133 176.300 0.066 0.000 0.984 229 D CA 1.623 55.654 54.000 0.053 0.000 0.826 229 D CB -0.774 40.050 40.800 0.040 0.000 0.973 229 D HN 0.677 nan 8.370 nan 0.000 0.460 230 E N 0.240 120.486 120.200 0.076 0.000 2.152 230 E HA -0.111 4.240 4.350 0.000 0.000 0.192 230 E C 2.383 179.066 176.600 0.138 0.000 0.983 230 E CA 0.268 56.725 56.400 0.095 0.000 0.818 230 E CB 0.139 29.892 29.700 0.089 0.000 0.758 230 E HN 0.209 nan 8.360 nan 0.000 0.467 231 R N -0.032 120.557 120.500 0.149 0.000 2.073 231 R HA -0.089 4.251 4.340 0.000 0.000 0.234 231 R C 2.589 178.970 176.300 0.134 0.000 1.134 231 R CA 1.525 57.740 56.100 0.191 0.000 0.952 231 R CB -0.239 30.186 30.300 0.207 0.000 0.850 231 R HN 0.053 nan 8.270 nan 0.000 0.433 232 S N 1.201 116.956 115.700 0.092 0.000 2.370 232 S HA -0.115 4.355 4.470 0.000 0.000 0.226 232 S C 1.977 176.601 174.600 0.039 0.000 1.033 232 S CA 1.069 59.300 58.200 0.052 0.000 1.011 232 S CB -0.207 63.019 63.200 0.043 0.000 0.852 232 S HN 0.193 nan 8.310 nan 0.000 0.457 233 L N -0.295 120.967 121.223 0.066 0.000 2.012 233 L HA -0.185 4.155 4.340 0.000 0.000 0.210 233 L C 2.365 179.281 176.870 0.076 0.000 1.073 233 L CA 1.815 56.694 54.840 0.065 0.000 0.748 233 L CB -0.554 41.553 42.059 0.081 0.000 0.891 233 L HN 0.366 nan 8.230 nan 0.000 0.431 234 Y N 0.246 120.540 120.300 -0.009 0.000 2.184 234 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 234 Y C 2.261 178.095 175.900 -0.109 0.000 1.129 234 Y CA 1.439 59.511 58.100 -0.046 0.000 1.144 234 Y CB -0.168 38.257 38.460 -0.059 0.000 0.995 234 Y HN -0.020 nan 8.280 nan 0.000 0.513 235 L N -0.240 120.832 121.223 -0.253 0.000 2.156 235 L HA -0.149 4.191 4.340 0.000 0.000 0.208 235 L C 1.729 178.459 176.870 -0.233 0.000 1.095 235 L CA 1.345 55.982 54.840 -0.338 0.000 0.770 235 L CB -0.390 41.575 42.059 -0.157 0.000 0.914 235 L HN 0.212 nan 8.230 nan 0.000 0.439 236 D N -0.866 119.453 120.400 -0.134 0.000 2.277 236 D HA -0.061 4.579 4.640 0.000 0.000 0.209 236 D C 2.005 178.254 176.300 -0.085 0.000 0.970 236 D CA 0.782 54.731 54.000 -0.085 0.000 0.874 236 D CB 0.373 41.150 40.800 -0.038 0.000 0.982 236 D HN 0.291 nan 8.370 nan 0.000 0.504 237 E N 0.003 120.150 120.200 -0.089 0.000 2.256 237 E HA 0.171 4.521 4.350 0.000 0.000 0.198 237 E C 2.340 178.896 176.600 -0.073 0.000 0.908 237 E CA 0.059 56.425 56.400 -0.056 0.000 0.915 237 E CB 0.737 30.428 29.700 -0.015 0.000 0.890 237 E HN 0.259 nan 8.360 nan 0.000 0.484 238 I N 0.773 121.267 120.570 -0.127 0.000 2.429 238 I HA -0.111 4.059 4.170 0.000 0.000 0.247 238 I C 2.399 178.372 176.117 -0.239 0.000 1.099 238 I CA 0.263 61.495 61.300 -0.113 0.000 1.422 238 I CB -0.038 37.981 38.000 0.033 0.000 1.112 238 I HN 0.022 nan 8.210 nan 0.000 0.430 239 L N 2.514 123.415 121.223 -0.536 0.000 2.042 239 L HA -0.078 4.262 4.340 0.000 0.000 0.210 239 L C -0.619 176.131 176.870 -0.200 0.000 1.076 239 L CA 2.423 56.974 54.840 -0.483 0.000 0.749 239 L CB -1.647 39.985 42.059 -0.713 0.000 0.893 239 L HN 0.047 nan 8.230 nan 0.000 0.432 240 P HA -0.137 nan 4.420 nan 0.000 0.216 240 P C 1.639 178.917 177.300 -0.037 0.000 1.150 240 P CA 2.259 65.317 63.100 -0.071 0.000 0.837 240 P CB -0.394 31.271 31.700 -0.058 0.000 0.786 241 T N -2.729 111.802 114.554 -0.038 0.000 2.904 241 T HA -0.091 4.259 4.350 0.000 0.000 0.267 241 T C 1.732 176.442 174.700 0.016 0.000 1.059 241 T CA 0.653 62.754 62.100 0.001 0.000 1.137 241 T CB -1.194 67.678 68.868 0.007 0.000 0.879 241 T HN -0.064 nan 8.240 nan 0.000 0.467 242 L N 1.195 122.403 121.223 -0.024 0.000 2.056 242 L HA 0.050 4.390 4.340 0.000 0.000 0.207 242 L C 2.701 179.478 176.870 -0.156 0.000 1.078 242 L CA 1.871 56.677 54.840 -0.057 0.000 0.749 242 L CB -1.108 40.904 42.059 -0.079 0.000 0.901 242 L HN 0.213 nan 8.230 nan 0.000 0.433 243 Q N -0.712 119.014 119.800 -0.124 0.000 2.096 243 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 243 Q C 2.517 178.520 176.000 0.005 0.000 0.982 243 Q CA 2.183 57.944 55.803 -0.069 0.000 0.850 243 Q CB -0.630 28.131 28.738 0.040 0.000 0.901 243 Q HN 0.603 nan 8.270 nan 0.000 0.422 244 S N -1.065 114.661 115.700 0.043 0.000 2.359 244 S HA -0.131 4.339 4.470 0.000 0.000 0.224 244 S C 1.891 176.596 174.600 0.174 0.000 1.035 244 S CA 1.530 59.792 58.200 0.103 0.000 1.018 244 S CB -0.909 62.347 63.200 0.092 0.000 0.876 244 S HN 0.656 nan 8.310 nan 0.000 0.448 245 G N 1.367 110.281 108.800 0.189 0.000 2.418 245 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 245 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 245 G C 1.473 176.521 174.900 0.247 0.000 1.158 245 G CA 1.052 46.358 45.100 0.344 0.000 0.771 245 G HN 0.421 nan 8.290 nan 0.000 0.545 246 M N 0.909 120.539 119.600 0.049 0.000 2.132 246 M HA 0.016 4.497 4.480 0.000 0.000 0.263 246 M C 2.061 178.368 176.300 0.012 0.000 1.065 246 M CA 0.948 56.217 55.300 -0.051 0.000 1.122 246 M CB -1.053 31.398 32.600 -0.247 0.000 1.365 246 M HN 0.086 nan 8.290 nan 0.000 0.411 247 D N 0.131 120.570 120.400 0.064 0.000 2.104 247 D HA -0.184 4.456 4.640 0.000 0.000 0.194 247 D C 1.782 178.123 176.300 0.068 0.000 0.994 247 D CA 1.079 55.123 54.000 0.073 0.000 0.830 247 D CB -0.533 40.327 40.800 0.100 0.000 0.959 247 D HN 0.304 nan 8.370 nan 0.000 0.452 248 F N 1.179 121.135 119.950 0.009 0.000 2.065 248 F HA -0.190 4.338 4.527 0.002 0.000 0.298 248 F C 2.089 177.827 175.800 -0.103 0.000 1.112 248 F CA 1.408 59.409 58.000 0.000 0.000 1.212 248 F CB -0.338 38.699 39.000 0.062 0.000 0.975 248 F HN -0.081 nan 8.300 nan 0.000 0.476 249 L N -0.104 121.001 121.223 -0.197 0.000 2.141 249 L HA -0.158 4.183 4.340 0.000 0.000 0.209 249 L C 2.704 179.331 176.870 -0.405 0.000 1.094 249 L CA 1.305 55.872 54.840 -0.455 0.000 0.763 249 L CB -0.693 41.086 42.059 -0.467 0.000 0.908 249 L HN 0.137 nan 8.230 nan 0.000 0.437 250 R N 0.125 120.479 120.500 -0.243 0.000 2.092 250 R HA -0.150 4.190 4.340 0.000 0.000 0.231 250 R C 0.997 177.184 176.300 -0.189 0.000 1.119 250 R CA 1.651 57.647 56.100 -0.173 0.000 0.970 250 R CB 0.095 30.355 30.300 -0.066 0.000 0.864 250 R HN 0.346 nan 8.270 nan 0.000 0.440 251 D N -1.062 119.206 120.400 -0.220 0.000 2.407 251 D HA 0.070 4.710 4.640 0.000 0.000 0.208 251 D C 0.013 176.145 176.300 -0.279 0.000 1.083 251 D CA 0.264 54.149 54.000 -0.192 0.000 0.844 251 D CB 0.442 41.176 40.800 -0.110 0.000 0.967 251 D HN 0.191 nan 8.370 nan 0.000 0.506 252 N N 0.370 118.783 118.700 -0.480 0.000 2.451 252 N HA 0.106 4.847 4.740 0.000 0.000 0.271 252 N C 1.362 176.557 175.510 -0.525 0.000 1.410 252 N CA -0.065 52.652 53.050 -0.555 0.000 0.884 252 N CB 1.645 39.571 38.487 -0.936 0.000 1.332 252 N HN 0.016 nan 8.380 nan 0.000 0.498 253 G N 2.763 111.304 108.800 -0.431 0.000 2.545 253 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 253 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 253 G C -0.763 173.936 174.900 -0.334 0.000 1.218 253 G CA 0.951 45.790 45.100 -0.435 0.000 0.787 253 G HN 0.227 nan 8.290 nan 0.000 0.571 254 P HA -0.122 nan 4.420 nan 0.000 0.217 254 P C 2.109 179.341 177.300 -0.114 0.000 1.151 254 P CA 2.121 65.137 63.100 -0.141 0.000 0.849 254 P CB -0.187 31.454 31.700 -0.098 0.000 0.787 255 A N -0.731 122.022 122.820 -0.113 0.000 1.969 255 A HA -0.114 4.206 4.320 0.000 0.000 0.218 255 A C 2.035 179.626 177.584 0.013 0.000 1.169 255 A CA 2.113 54.128 52.037 -0.038 0.000 0.635 255 A CB -1.376 17.615 19.000 -0.015 0.000 0.810 255 A HN 0.247 nan 8.150 nan 0.000 0.445 256 V N -5.114 114.784 119.914 -0.026 0.000 3.643 256 V HA 0.574 4.694 4.120 0.000 0.000 0.280 256 V C 1.218 177.350 176.094 0.063 0.000 1.351 256 V CA 0.740 63.099 62.300 0.100 0.000 1.073 256 V CB -0.460 31.513 31.823 0.250 0.000 0.863 256 V HN 1.490 nan 8.190 nan 0.000 0.436 257 G N -0.186 108.529 108.800 -0.142 0.000 2.130 257 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 257 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 257 G C 0.088 174.652 174.900 -0.561 0.000 0.999 257 G CA 0.016 44.985 45.100 -0.218 0.000 0.686 257 G HN 0.998 nan 8.290 nan 0.000 0.515 258 C N 1.532 120.288 119.300 -0.906 0.000 2.225 258 C HA 0.680 5.140 4.460 0.000 0.000 0.328 258 C C 1.898 176.467 174.990 -0.702 0.000 1.187 258 C CA -0.860 57.342 59.018 -1.360 0.000 1.665 258 C CB -1.239 25.427 27.740 -1.789 0.000 2.253 258 C HN 0.362 nan 8.230 nan 0.000 0.497 259 Y N 3.108 123.138 120.300 -0.450 0.000 2.181 259 Y HA 0.049 4.599 4.550 0.001 0.000 0.288 259 Y C 1.874 177.579 175.900 -0.325 0.000 1.146 259 Y CA 1.632 59.549 58.100 -0.305 0.000 1.164 259 Y CB -0.259 38.069 38.460 -0.221 0.000 0.982 259 Y HN 0.653 nan 8.280 nan 0.000 0.515 260 S N -0.528 115.076 115.700 -0.160 0.000 2.572 260 S HA 0.469 4.939 4.470 0.000 0.000 0.274 260 S C -1.545 172.953 174.600 -0.170 0.000 1.150 260 S CA -0.804 57.296 58.200 -0.167 0.000 0.944 260 S CB 0.856 63.951 63.200 -0.174 0.000 1.071 260 S HN 0.262 nan 8.310 nan 0.000 0.479 261 N N 2.445 121.039 118.700 -0.176 0.000 2.399 261 N HA 0.520 5.260 4.740 0.000 0.000 0.284 261 N C -1.330 174.130 175.510 -0.083 0.000 1.025 261 N CA -0.508 52.457 53.050 -0.141 0.000 0.885 261 N CB 1.086 39.439 38.487 -0.222 0.000 1.339 261 N HN 0.567 nan 8.380 nan 0.000 0.487 262 R N 2.321 122.784 120.500 -0.062 0.000 2.534 262 R HA 0.433 4.774 4.340 0.000 0.000 0.301 262 R C -1.442 174.851 176.300 -0.012 0.000 0.961 262 R CA -0.782 55.206 56.100 -0.188 0.000 0.871 262 R CB 1.708 31.776 30.300 -0.387 0.000 1.170 262 R HN 0.386 nan 8.270 nan 0.000 0.446 263 F N 4.529 124.366 119.950 -0.188 0.000 2.382 263 F HA 0.360 4.887 4.527 0.001 0.000 0.361 263 F C -0.517 175.249 175.800 -0.056 0.000 1.109 263 F CA -1.145 56.821 58.000 -0.058 0.000 1.031 263 F CB 1.046 40.060 39.000 0.023 0.000 1.234 263 F HN 0.263 nan 8.300 nan 0.000 0.445 264 V N 3.775 123.507 119.914 -0.303 0.000 2.769 264 V HA 0.742 4.862 4.120 0.000 0.000 0.312 264 V C -0.930 174.968 176.094 -0.326 0.000 1.058 264 V CA -1.010 61.127 62.300 -0.271 0.000 0.952 264 V CB 1.903 33.578 31.823 -0.245 0.000 1.019 264 V HN 0.782 nan 8.190 nan 0.000 0.445 265 R N 2.412 122.854 120.500 -0.097 0.000 2.494 265 R HA 0.501 4.841 4.340 0.000 0.000 0.305 265 R C -0.259 176.139 176.300 0.163 0.000 0.959 265 R CA -0.314 55.782 56.100 -0.007 0.000 0.864 265 R CB 1.154 31.388 30.300 -0.110 0.000 1.159 265 R HN 0.957 nan 8.270 nan 0.000 0.446 266 N N 2.875 121.663 118.700 0.147 0.000 2.441 266 N HA 0.215 4.955 4.740 0.000 0.000 0.251 266 N C -0.468 175.187 175.510 0.241 0.000 1.242 266 N CA 0.462 53.626 53.050 0.189 0.000 0.898 266 N CB 0.484 39.071 38.487 0.167 0.000 1.100 266 N HN 0.493 nan 8.380 nan 0.000 0.443 267 I N -2.751 117.935 120.570 0.192 0.000 3.074 267 I HA 0.562 4.732 4.170 0.000 0.000 0.310 267 I C -0.715 175.446 176.117 0.073 0.000 1.153 267 I CA -1.310 60.068 61.300 0.130 0.000 0.993 267 I CB 2.010 40.062 38.000 0.087 0.000 1.237 267 I HN 0.376 nan 8.210 nan 0.000 0.443 268 D N 2.352 122.769 120.400 0.027 0.000 2.447 268 D HA 0.143 4.783 4.640 0.000 0.000 0.265 268 D C 0.775 177.082 176.300 0.011 0.000 1.250 268 D CA -0.475 53.534 54.000 0.015 0.000 1.046 268 D CB 0.847 41.645 40.800 -0.003 0.000 1.095 268 D HN 0.605 nan 8.370 nan 0.000 0.555 269 I N -0.339 120.236 120.570 0.008 0.000 2.850 269 I HA -0.142 4.028 4.170 0.000 0.000 0.266 269 I C 0.567 176.675 176.117 -0.015 0.000 1.257 269 I CA 1.219 62.520 61.300 0.001 0.000 1.465 269 I CB -0.450 37.550 38.000 0.000 0.000 1.091 269 I HN 0.261 nan 8.210 nan 0.000 0.467 270 D N -0.320 120.064 120.400 -0.026 0.000 2.379 270 D HA 0.254 4.894 4.640 0.000 0.000 0.208 270 D C 1.745 178.004 176.300 -0.068 0.000 1.065 270 D CA 0.942 54.916 54.000 -0.042 0.000 0.848 270 D CB 0.557 41.332 40.800 -0.042 0.000 0.949 270 D HN 0.362 nan 8.370 nan 0.000 0.509 271 G N 1.136 109.889 108.800 -0.078 0.000 2.179 271 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 271 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 271 G C 0.156 174.880 174.900 -0.293 0.000 0.990 271 G CA -0.528 44.484 45.100 -0.147 0.000 0.646 271 G HN 0.159 nan 8.290 nan 0.000 0.517 272 N N 0.691 119.270 118.700 -0.201 0.000 2.513 272 N HA 0.421 5.161 4.740 0.000 0.000 0.268 272 N C 0.060 175.482 175.510 -0.147 0.000 1.180 272 N CA 0.113 53.037 53.050 -0.210 0.000 0.948 272 N CB 0.340 38.774 38.487 -0.088 0.000 1.083 272 N HN 0.045 nan 8.380 nan 0.000 0.455 273 F N 1.305 121.249 119.950 -0.010 0.000 2.471 273 F HA 0.221 4.748 4.527 0.001 0.000 0.353 273 F C 0.989 176.778 175.800 -0.018 0.000 1.113 273 F CA -0.213 57.789 58.000 0.004 0.000 1.262 273 F CB 0.237 39.257 39.000 0.033 0.000 1.146 273 F HN 0.116 nan 8.300 nan 0.000 0.578 274 L N 2.318 123.656 121.223 0.191 0.000 2.322 274 L HA 0.404 4.744 4.340 0.000 0.000 0.269 274 L C -0.079 176.674 176.870 -0.195 0.000 1.012 274 L CA -0.998 53.838 54.840 -0.007 0.000 0.815 274 L CB 1.280 43.327 42.059 -0.021 0.000 1.295 274 L HN 0.337 nan 8.230 nan 0.000 0.438 275 D N 2.603 122.721 120.400 -0.471 0.000 3.085 275 D HA 0.411 5.051 4.640 0.000 0.000 0.243 275 D C -0.801 174.582 176.300 -1.529 0.000 1.232 275 D CA 0.334 53.565 54.000 -1.282 0.000 0.913 275 D CB -0.116 39.927 40.800 -1.262 0.000 1.108 275 D HN 0.076 nan 8.370 nan 0.000 0.468 276 L N 0.010 120.760 121.223 -0.788 0.000 2.445 276 L HA 0.470 4.810 4.340 0.000 0.000 0.262 276 L C 0.019 176.982 176.870 0.155 0.000 0.974 276 L CA -0.658 54.052 54.840 -0.216 0.000 0.822 276 L CB 2.237 44.300 42.059 0.007 0.000 1.339 276 L HN -0.085 nan 8.230 nan 0.000 0.409 277 S N 0.399 116.374 115.700 0.459 0.000 2.618 277 S HA 0.937 5.407 4.470 0.000 0.000 0.277 277 S C -1.389 173.517 174.600 0.511 0.000 1.138 277 S CA -0.776 57.634 58.200 0.351 0.000 0.844 277 S CB 2.095 65.472 63.200 0.295 0.000 1.127 277 S HN 0.648 nan 8.310 nan 0.000 0.474 278 Y N -1.030 119.449 120.300 0.298 0.000 2.624 278 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 278 Y C -0.880 175.273 175.900 0.422 0.000 1.155 278 Y CA -1.164 57.153 58.100 0.361 0.000 1.046 278 Y CB 0.784 39.429 38.460 0.309 0.000 1.316 278 Y HN 0.845 nan 8.280 nan 0.000 0.457 279 N N 1.698 120.753 118.700 0.591 0.000 2.488 279 N HA 0.407 5.147 4.740 0.000 0.000 0.274 279 N C -1.323 174.436 175.510 0.414 0.000 1.111 279 N CA -0.315 52.991 53.050 0.427 0.000 0.974 279 N CB 0.636 39.292 38.487 0.283 0.000 1.089 279 N HN 0.710 nan 8.380 nan 0.000 0.465 280 I N 2.392 123.132 120.570 0.283 0.000 2.354 280 I HA 0.335 4.505 4.170 0.000 0.000 0.286 280 I C 0.423 176.607 176.117 0.111 0.000 1.007 280 I CA -0.712 60.712 61.300 0.206 0.000 1.167 280 I CB 1.726 39.821 38.000 0.159 0.000 1.320 280 I HN 0.486 nan 8.210 nan 0.000 0.458 281 G N 4.261 113.118 108.800 0.095 0.000 2.609 281 G HA2 0.582 4.542 3.960 0.000 0.000 0.308 281 G HA3 0.582 4.542 3.960 0.000 0.000 0.308 281 G C -1.295 173.671 174.900 0.109 0.000 1.369 281 G CA -0.427 44.747 45.100 0.124 0.000 0.958 281 G HN 0.540 nan 8.290 nan 0.000 0.499 282 H N 0.751 119.835 119.070 0.024 0.000 2.488 282 H HA 0.542 5.098 4.556 0.000 0.000 0.322 282 H C -1.042 174.246 175.328 -0.068 0.000 1.078 282 H CA -0.136 55.980 56.048 0.114 0.000 1.260 282 H CB 1.253 31.054 29.762 0.065 0.000 1.425 282 H HN 0.572 nan 8.280 nan 0.000 0.471 283 W N 0.727 122.049 121.300 0.037 0.000 2.761 283 W HA 0.524 5.184 4.660 0.000 0.000 0.340 283 W C 0.820 177.195 176.519 -0.239 0.000 1.072 283 W CA -0.798 56.443 57.345 -0.173 0.000 1.215 283 W CB 1.445 30.824 29.460 -0.135 0.000 1.420 283 W HN 0.725 nan 8.180 nan 0.000 0.519 284 A N 1.321 123.942 122.820 -0.332 0.000 2.015 284 A HA 0.122 4.442 4.320 0.000 0.000 0.219 284 A C 0.618 178.313 177.584 0.186 0.000 1.163 284 A CA 1.717 53.634 52.037 -0.200 0.000 0.646 284 A CB -0.483 18.300 19.000 -0.363 0.000 0.806 284 A HN 0.568 nan 8.150 nan 0.000 0.448 285 S N -3.298 112.491 115.700 0.147 0.000 2.565 285 S HA 0.447 4.918 4.470 0.000 0.000 0.269 285 S C 0.112 174.734 174.600 0.037 0.000 1.153 285 S CA -0.143 58.125 58.200 0.112 0.000 0.835 285 S CB 0.704 63.950 63.200 0.077 0.000 1.122 285 S HN 0.444 nan 8.310 nan 0.000 0.462 286 L N 1.661 122.858 121.223 -0.042 0.000 2.083 286 L HA -0.043 4.297 4.340 0.000 0.000 0.209 286 L C 2.215 179.003 176.870 -0.135 0.000 1.083 286 L CA 2.714 57.470 54.840 -0.140 0.000 0.752 286 L CB -0.880 41.045 42.059 -0.224 0.000 0.899 286 L HN 0.937 nan 8.230 nan 0.000 0.433 287 D N -1.619 118.738 120.400 -0.071 0.000 2.178 287 D HA -0.263 4.377 4.640 0.000 0.000 0.202 287 D C 1.841 178.108 176.300 -0.056 0.000 0.974 287 D CA 1.185 55.152 54.000 -0.055 0.000 0.841 287 D CB -0.369 40.417 40.800 -0.023 0.000 0.953 287 D HN 0.551 nan 8.370 nan 0.000 0.478 288 Q N -0.138 119.654 119.800 -0.014 0.000 2.084 288 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 288 Q C 2.385 178.314 176.000 -0.118 0.000 0.978 288 Q CA 0.796 56.635 55.803 0.061 0.000 0.844 288 Q CB -0.142 28.724 28.738 0.213 0.000 0.898 288 Q HN 0.221 nan 8.270 nan 0.000 0.426 289 L N 1.282 122.209 121.223 -0.493 0.000 2.042 289 L HA -0.215 4.126 4.340 0.000 0.000 0.210 289 L C 1.789 178.364 176.870 -0.491 0.000 1.076 289 L CA 1.879 56.044 54.840 -1.124 0.000 0.749 289 L CB -0.328 40.988 42.059 -1.237 0.000 0.893 289 L HN 0.158 nan 8.230 nan 0.000 0.432 290 E N -0.820 119.216 120.200 -0.273 0.000 2.058 290 E HA -0.243 4.107 4.350 0.000 0.000 0.194 290 E C 2.228 178.732 176.600 -0.161 0.000 0.997 290 E CA 1.279 57.590 56.400 -0.147 0.000 0.801 290 E CB -0.146 29.508 29.700 -0.076 0.000 0.746 290 E HN 0.402 nan 8.360 nan 0.000 0.450 291 R N 0.156 120.586 120.500 -0.117 0.000 2.080 291 R HA -0.178 4.162 4.340 0.000 0.000 0.236 291 R C 1.971 178.215 176.300 -0.093 0.000 1.137 291 R CA 1.352 57.393 56.100 -0.099 0.000 0.943 291 R CB -1.118 29.173 30.300 -0.016 0.000 0.846 291 R HN 0.382 nan 8.270 nan 0.000 0.431 292 W N 2.294 123.499 121.300 -0.157 0.000 2.333 292 W HA -0.271 4.391 4.660 0.003 0.000 0.316 292 W C 2.572 178.980 176.519 -0.185 0.000 1.215 292 W CA 2.714 60.013 57.345 -0.076 0.000 1.278 292 W CB -0.436 29.065 29.460 0.068 0.000 1.154 292 W HN 0.241 nan 8.180 nan 0.000 0.486 293 S N 0.302 115.872 115.700 -0.218 0.000 2.382 293 S HA -0.305 4.165 4.470 0.000 0.000 0.228 293 S C 1.628 175.781 174.600 -0.745 0.000 1.027 293 S CA 1.589 59.467 58.200 -0.536 0.000 0.991 293 S CB -1.048 61.958 63.200 -0.324 0.000 0.823 293 S HN 0.679 nan 8.310 nan 0.000 0.469 294 E N 1.063 120.686 120.200 -0.962 0.000 2.479 294 E HA 0.085 4.435 4.350 0.000 0.000 0.193 294 E C 1.517 177.460 176.600 -1.094 0.000 1.049 294 E CA 0.773 56.112 56.400 -1.768 0.000 0.870 294 E CB 0.008 28.783 29.700 -1.542 0.000 0.944 294 E HN 0.713 nan 8.360 nan 0.000 0.492 295 S N -0.869 114.414 115.700 -0.694 0.000 2.691 295 S HA 0.010 4.481 4.470 0.000 0.000 0.258 295 S C 0.625 174.963 174.600 -0.438 0.000 1.078 295 S CA -0.555 57.358 58.200 -0.479 0.000 1.000 295 S CB -0.430 62.572 63.200 -0.331 0.000 0.942 295 S HN 0.327 nan 8.310 nan 0.000 0.521 296 H N 3.678 122.354 119.070 -0.657 0.000 2.803 296 H HA 0.245 4.801 4.556 0.001 0.000 0.330 296 H C -1.891 173.128 175.328 -0.515 0.000 1.057 296 H CA -0.879 54.759 56.048 -0.684 0.000 1.458 296 H CB 1.443 30.491 29.762 -1.189 0.000 1.470 296 H HN 0.087 nan 8.280 nan 0.000 0.560 297 P HA -0.215 nan 4.420 nan 0.000 0.216 297 P C 1.573 178.758 177.300 -0.193 0.000 1.157 297 P CA 2.707 65.573 63.100 -0.389 0.000 0.880 297 P CB 0.050 31.496 31.700 -0.423 0.000 0.791 298 T N -3.726 110.800 114.554 -0.047 0.000 2.674 298 T HA -0.255 4.095 4.350 0.000 0.000 0.265 298 T C 1.910 176.630 174.700 0.033 0.000 1.039 298 T CA 1.391 63.536 62.100 0.076 0.000 1.150 298 T CB -1.497 67.518 68.868 0.245 0.000 0.864 298 T HN 0.196 nan 8.240 nan 0.000 0.427 299 H N 1.343 120.294 119.070 -0.199 0.000 2.389 299 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 299 H C 2.285 177.605 175.328 -0.013 0.000 1.081 299 H CA 1.245 57.193 56.048 -0.166 0.000 1.345 299 H CB -0.238 29.214 29.762 -0.516 0.000 1.393 299 H HN 0.343 nan 8.280 nan 0.000 0.520 300 L N 0.258 121.413 121.223 -0.114 0.000 2.079 300 L HA -0.193 4.147 4.340 0.000 0.000 0.210 300 L C 2.965 179.860 176.870 0.041 0.000 1.081 300 L CA 1.041 55.844 54.840 -0.063 0.000 0.752 300 L CB -0.293 41.667 42.059 -0.165 0.000 0.896 300 L HN 0.209 nan 8.230 nan 0.000 0.433 301 R N 0.426 120.923 120.500 -0.006 0.000 2.082 301 R HA -0.183 4.157 4.340 0.000 0.000 0.234 301 R C 2.307 178.641 176.300 0.057 0.000 1.136 301 R CA 2.078 58.193 56.100 0.024 0.000 0.935 301 R CB -0.475 29.827 30.300 0.002 0.000 0.842 301 R HN 0.430 nan 8.270 nan 0.000 0.430 302 I N -2.265 118.324 120.570 0.031 0.000 2.394 302 I HA -0.149 4.021 4.170 0.000 0.000 0.251 302 I C 2.120 178.294 176.117 0.096 0.000 1.136 302 I CA 1.086 62.417 61.300 0.052 0.000 1.425 302 I CB -0.559 37.467 38.000 0.042 0.000 1.079 302 I HN 0.019 nan 8.210 nan 0.000 0.425 303 F N 2.651 122.529 119.950 -0.120 0.000 2.091 303 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 303 F C 2.488 178.348 175.800 0.100 0.000 1.103 303 F CA 2.527 60.526 58.000 -0.003 0.000 1.228 303 F CB -0.660 38.333 39.000 -0.011 0.000 0.984 303 F HN -0.021 nan 8.300 nan 0.000 0.477 304 T N -0.188 114.508 114.554 0.237 0.000 2.592 304 T HA -0.273 4.077 4.350 0.000 0.000 0.267 304 T C 1.816 176.555 174.700 0.066 0.000 1.060 304 T CA 2.662 64.832 62.100 0.118 0.000 1.167 304 T CB -0.717 68.219 68.868 0.114 0.000 0.863 304 T HN 0.394 nan 8.240 nan 0.000 0.431 305 T N 1.140 115.746 114.554 0.087 0.000 2.857 305 T HA 0.039 4.389 4.350 0.000 0.000 0.266 305 T C 1.545 176.287 174.700 0.069 0.000 1.048 305 T CA 0.732 62.876 62.100 0.072 0.000 1.139 305 T CB -0.439 68.474 68.868 0.075 0.000 0.874 305 T HN 0.348 nan 8.240 nan 0.000 0.455 306 F N 1.357 121.285 119.950 -0.037 0.000 2.134 306 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 306 F C 1.679 177.334 175.800 -0.241 0.000 1.097 306 F CA 0.898 58.824 58.000 -0.123 0.000 1.264 306 F CB -0.524 38.392 39.000 -0.139 0.000 1.001 306 F HN 0.057 nan 8.300 nan 0.000 0.479 307 F N 1.390 121.112 119.950 -0.380 0.000 2.161 307 F HA -0.202 4.326 4.527 0.001 0.000 0.300 307 F C 2.596 178.203 175.800 -0.322 0.000 1.089 307 F CA 1.992 59.745 58.000 -0.412 0.000 1.282 307 F CB -0.693 38.147 39.000 -0.268 0.000 1.010 307 F HN 0.042 nan 8.300 nan 0.000 0.485 308 R N 0.183 120.648 120.500 -0.058 0.000 2.161 308 R HA 0.027 4.367 4.340 0.000 0.000 0.213 308 R C 1.628 177.839 176.300 -0.147 0.000 1.055 308 R CA 1.566 57.624 56.100 -0.070 0.000 0.996 308 R CB -0.993 29.299 30.300 -0.012 0.000 0.901 308 R HN 0.338 nan 8.270 nan 0.000 0.456 309 V N -2.693 117.084 119.914 -0.229 0.000 3.660 309 V HA 0.413 4.533 4.120 0.000 0.000 0.276 309 V C 2.211 178.085 176.094 -0.367 0.000 1.317 309 V CA 0.478 62.645 62.300 -0.221 0.000 1.097 309 V CB 0.490 32.242 31.823 -0.119 0.000 0.863 309 V HN 0.238 nan 8.190 nan 0.000 0.438 310 A N 1.353 123.767 122.820 -0.676 0.000 1.940 310 A HA -0.022 4.298 4.320 0.000 0.000 0.219 310 A C 2.444 179.789 177.584 -0.399 0.000 1.176 310 A CA 2.382 53.897 52.037 -0.869 0.000 0.631 310 A CB -0.885 17.251 19.000 -1.441 0.000 0.814 310 A HN 1.026 nan 8.150 nan 0.000 0.446 311 A N -1.115 121.545 122.820 -0.267 0.000 1.969 311 A HA 0.213 4.533 4.320 0.000 0.000 0.218 311 A C 2.089 179.625 177.584 -0.080 0.000 1.169 311 A CA 1.712 53.673 52.037 -0.126 0.000 0.635 311 A CB -0.741 18.206 19.000 -0.088 0.000 0.810 311 A HN 0.856 nan 8.150 nan 0.000 0.445 312 G N -1.449 107.296 108.800 -0.092 0.000 3.277 312 G HA2 0.400 4.360 3.960 0.000 0.000 0.243 312 G HA3 0.400 4.360 3.960 0.000 0.000 0.243 312 G C 0.268 175.147 174.900 -0.035 0.000 1.107 312 G CA -0.389 44.682 45.100 -0.048 0.000 0.771 312 G HN 0.312 nan 8.290 nan 0.000 0.544 313 L N 2.371 123.559 121.223 -0.058 0.000 2.477 313 L HA 0.149 4.489 4.340 0.000 0.000 0.272 313 L C 1.623 178.512 176.870 0.033 0.000 1.157 313 L CA 0.084 54.919 54.840 -0.009 0.000 0.889 313 L CB 1.473 43.524 42.059 -0.014 0.000 1.158 313 L HN 0.342 nan 8.230 nan 0.000 0.473 314 S N 2.254 117.979 115.700 0.041 0.000 2.807 314 S HA 0.091 4.561 4.470 0.000 0.000 0.247 314 S C 1.285 175.907 174.600 0.037 0.000 1.078 314 S CA -0.370 57.852 58.200 0.038 0.000 0.867 314 S CB 0.378 63.592 63.200 0.024 0.000 0.797 314 S HN 0.580 nan 8.310 nan 0.000 0.515 315 K N 0.344 120.767 120.400 0.037 0.000 2.425 315 K HA 0.482 4.802 4.320 0.000 0.000 0.201 315 K C -0.205 176.407 176.600 0.020 0.000 1.128 315 K CA -0.238 56.057 56.287 0.014 0.000 1.000 315 K CB 0.307 32.812 32.500 0.008 0.000 0.961 315 K HN 0.320 nan 8.250 nan 0.000 0.555 316 L N 2.273 123.536 121.223 0.067 0.000 2.455 316 L HA 0.135 4.475 4.340 0.000 0.000 0.272 316 L C -0.759 176.173 176.870 0.102 0.000 1.174 316 L CA 0.459 55.349 54.840 0.083 0.000 0.869 316 L CB 0.360 42.486 42.059 0.113 0.000 1.130 316 L HN 0.023 nan 8.230 nan 0.000 0.474 317 R N 6.036 126.570 120.500 0.056 0.000 2.288 317 R HA 0.609 4.949 4.340 0.000 0.000 0.326 317 R C -1.261 175.252 176.300 0.355 0.000 0.959 317 R CA -0.446 55.698 56.100 0.073 0.000 0.834 317 R CB 0.972 30.966 30.300 -0.511 0.000 1.157 317 R HN 0.623 nan 8.270 nan 0.000 0.470 318 L N 4.527 126.070 121.223 0.534 0.000 2.346 318 L HA 0.645 4.985 4.340 0.000 0.000 0.276 318 L C -0.851 176.309 176.870 0.483 0.000 1.006 318 L CA -1.101 53.979 54.840 0.400 0.000 0.817 318 L CB 1.170 43.291 42.059 0.103 0.000 1.272 318 L HN 0.602 nan 8.230 nan 0.000 0.421 319 Y N 0.224 120.639 120.300 0.192 0.000 2.689 319 Y HA 0.684 5.234 4.550 0.000 0.000 0.333 319 Y C -1.159 174.745 175.900 0.007 0.000 1.208 319 Y CA -1.225 56.870 58.100 -0.009 0.000 1.055 319 Y CB 1.239 39.788 38.460 0.148 0.000 1.304 319 Y HN 0.666 nan 8.280 nan 0.000 0.455 320 H N -0.581 118.386 119.070 -0.171 0.000 3.017 320 H HA 0.705 5.261 4.556 -0.000 0.000 0.346 320 H C -1.987 173.292 175.328 -0.082 0.000 1.286 320 H CA -0.923 55.027 56.048 -0.164 0.000 1.120 320 H CB 2.926 32.621 29.762 -0.112 0.000 1.860 320 H HN 0.922 nan 8.280 nan 0.000 0.542 321 E N 1.654 122.007 120.200 0.255 0.000 2.272 321 E HA 0.551 4.902 4.350 0.000 0.000 0.269 321 E C -1.649 174.993 176.600 0.069 0.000 0.877 321 E CA -1.114 55.390 56.400 0.173 0.000 0.755 321 E CB 3.164 32.962 29.700 0.164 0.000 1.192 321 E HN 0.338 nan 8.360 nan 0.000 0.422 322 V N 1.739 121.666 119.914 0.021 0.000 2.638 322 V HA 0.485 4.606 4.120 0.000 0.000 0.306 322 V C -0.638 175.546 176.094 0.150 0.000 1.052 322 V CA -0.683 61.636 62.300 0.031 0.000 0.885 322 V CB 1.943 33.753 31.823 -0.022 0.000 0.999 322 V HN 0.807 nan 8.190 nan 0.000 0.424 323 S N 2.447 118.255 115.700 0.180 0.000 2.542 323 S HA 0.854 5.324 4.470 0.000 0.000 0.293 323 S C -0.463 173.986 174.600 -0.252 0.000 1.089 323 S CA -0.738 57.550 58.200 0.147 0.000 0.961 323 S CB 2.188 65.515 63.200 0.211 0.000 1.062 323 S HN 0.955 nan 8.310 nan 0.000 0.483 324 V N -0.239 119.523 119.914 -0.254 0.000 2.864 324 V HA 0.901 5.021 4.120 0.000 0.000 0.314 324 V C -1.596 174.160 176.094 -0.563 0.000 1.073 324 V CA -0.938 61.027 62.300 -0.559 0.000 0.956 324 V CB 1.107 32.776 31.823 -0.257 0.000 1.023 324 V HN 0.716 nan 8.190 nan 0.000 0.435 325 F N -0.069 119.979 119.950 0.163 0.000 2.565 325 F HA 0.628 5.155 4.527 0.001 0.000 0.313 325 F C -0.024 175.849 175.800 0.121 0.000 1.091 325 F CA -1.008 57.081 58.000 0.148 0.000 0.915 325 F CB 0.979 40.066 39.000 0.145 0.000 1.208 325 F HN 0.462 nan 8.300 nan 0.000 0.453 326 D N 0.961 121.536 120.400 0.292 0.000 2.449 326 D HA 0.232 4.872 4.640 0.000 0.000 0.236 326 D C 1.161 177.586 176.300 0.209 0.000 1.149 326 D CA 0.513 54.637 54.000 0.207 0.000 0.878 326 D CB 1.061 41.956 40.800 0.160 0.000 1.198 326 D HN 0.692 nan 8.370 nan 0.000 0.446 327 A N 2.419 125.345 122.820 0.176 0.000 1.927 327 A HA -0.224 4.096 4.320 0.000 0.000 0.220 327 A C 2.014 179.668 177.584 0.118 0.000 1.185 327 A CA 2.466 54.600 52.037 0.163 0.000 0.639 327 A CB -0.778 18.318 19.000 0.160 0.000 0.820 327 A HN 0.612 nan 8.150 nan 0.000 0.451 328 A N -1.014 121.863 122.820 0.096 0.000 2.066 328 A HA -0.023 4.297 4.320 0.000 0.000 0.218 328 A C 1.055 178.656 177.584 0.028 0.000 1.157 328 A CA 1.349 53.421 52.037 0.058 0.000 0.670 328 A CB -0.252 18.780 19.000 0.054 0.000 0.804 328 A HN 0.387 nan 8.150 nan 0.000 0.453 329 D N 0.513 120.941 120.400 0.047 0.000 2.538 329 D HA 0.213 4.853 4.640 0.000 0.000 0.234 329 D C -0.220 176.007 176.300 -0.122 0.000 1.191 329 D CA 0.391 54.394 54.000 0.005 0.000 0.828 329 D CB 0.063 40.919 40.800 0.093 0.000 0.981 329 D HN 0.597 nan 8.370 nan 0.000 0.490 330 Q N 0.154 119.853 119.800 -0.168 0.000 2.377 330 Q HA 0.626 4.967 4.340 0.000 0.000 0.279 330 Q C -1.403 174.350 176.000 -0.413 0.000 1.049 330 Q CA -0.907 54.665 55.803 -0.386 0.000 0.825 330 Q CB 3.118 31.668 28.738 -0.314 0.000 1.401 330 Q HN -0.004 nan 8.270 nan 0.000 0.404 331 L N 1.590 122.424 121.223 -0.649 0.000 2.543 331 L HA 0.509 4.849 4.340 0.000 0.000 0.265 331 L C -2.256 174.258 176.870 -0.594 0.000 0.945 331 L CA -0.227 54.338 54.840 -0.458 0.000 0.869 331 L CB 1.572 43.501 42.059 -0.215 0.000 1.294 331 L HN 0.586 nan 8.230 nan 0.000 0.405 332 Y N 2.929 123.226 120.300 -0.005 0.000 2.338 332 Y HA 0.626 5.176 4.550 0.000 0.000 0.328 332 Y C -0.259 175.601 175.900 -0.066 0.000 0.965 332 Y CA -0.643 57.428 58.100 -0.049 0.000 1.208 332 Y CB 1.584 40.087 38.460 0.073 0.000 1.132 332 Y HN 0.497 nan 8.280 nan 0.000 0.469 333 E N 2.928 123.051 120.200 -0.129 0.000 2.199 333 E HA 0.551 4.901 4.350 0.000 0.000 0.269 333 E C -1.661 174.834 176.600 -0.175 0.000 0.899 333 E CA -1.035 55.395 56.400 0.049 0.000 0.772 333 E CB 2.083 31.985 29.700 0.337 0.000 1.155 333 E HN 0.490 nan 8.360 nan 0.000 0.408 334 Y N 1.292 121.797 120.300 0.342 0.000 2.421 334 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 334 Y C -0.428 175.573 175.900 0.168 0.000 0.996 334 Y CA -0.831 57.445 58.100 0.292 0.000 1.046 334 Y CB 1.451 39.991 38.460 0.133 0.000 1.226 334 Y HN 0.337 nan 8.280 nan 0.000 0.445 335 I N 3.439 124.183 120.570 0.290 0.000 2.439 335 I HA 0.293 4.463 4.170 0.000 0.000 0.285 335 I C -0.527 175.681 176.117 0.152 0.000 1.021 335 I CA -0.867 60.502 61.300 0.115 0.000 1.091 335 I CB 1.355 39.313 38.000 -0.070 0.000 1.242 335 I HN 0.685 nan 8.210 nan 0.000 0.439 336 N N 2.810 121.562 118.700 0.086 0.000 2.721 336 N HA -0.164 4.576 4.740 0.000 0.000 0.249 336 N C -0.664 174.872 175.510 0.043 0.000 1.072 336 N CA 0.565 53.648 53.050 0.055 0.000 0.710 336 N CB -1.224 37.294 38.487 0.050 0.000 0.993 336 N HN 0.506 nan 8.380 nan 0.000 0.547 337 C N 0.567 119.891 119.300 0.040 0.000 2.398 337 C HA 0.356 4.816 4.460 0.000 0.000 0.364 337 C C 1.205 176.072 174.990 -0.205 0.000 1.219 337 C CA -0.946 58.030 59.018 -0.070 0.000 2.312 337 C CB 0.191 27.921 27.740 -0.015 0.000 2.428 337 C HN 0.576 nan 8.230 nan 0.000 0.564 338 H N 0.898 119.762 119.070 -0.344 0.000 2.871 338 H HA 0.159 4.715 4.556 -0.000 0.000 0.355 338 H C -2.341 172.817 175.328 -0.283 0.000 1.092 338 H CA -1.209 54.615 56.048 -0.373 0.000 1.420 338 H CB -0.275 29.084 29.762 -0.672 0.000 1.400 338 H HN 0.348 nan 8.280 nan 0.000 0.604 339 P HA 0.034 nan 4.420 nan 0.000 0.239 339 P C 1.042 178.229 177.300 -0.188 0.000 1.184 339 P CA 1.443 64.444 63.100 -0.165 0.000 0.760 339 P CB 0.161 31.809 31.700 -0.087 0.000 0.884 340 G N -1.463 107.280 108.800 -0.094 0.000 3.126 340 G HA2 0.002 3.962 3.960 0.000 0.000 0.224 340 G HA3 0.002 3.962 3.960 0.000 0.000 0.224 340 G C 0.242 174.970 174.900 -0.287 0.000 1.142 340 G CA 0.080 45.122 45.100 -0.096 0.000 0.759 340 G HN 0.142 nan 8.290 nan 0.000 0.550 341 T N 1.640 115.804 114.554 -0.649 0.000 2.834 341 T HA 0.447 4.797 4.350 0.000 0.000 0.298 341 T C 1.478 175.806 174.700 -0.619 0.000 0.966 341 T CA 0.575 62.260 62.100 -0.692 0.000 1.141 341 T CB 0.987 69.365 68.868 -0.816 0.000 0.905 341 T HN 0.672 nan 8.240 nan 0.000 0.535 342 G N 3.931 112.461 108.800 -0.450 0.000 2.685 342 G HA2 -0.338 3.622 3.960 0.000 0.000 0.329 342 G HA3 -0.338 3.622 3.960 0.000 0.000 0.329 342 G C 1.097 175.722 174.900 -0.458 0.000 1.271 342 G CA 0.508 45.358 45.100 -0.417 0.000 1.003 342 G HN 0.581 nan 8.290 nan 0.000 0.549 343 M N 0.874 120.182 119.600 -0.487 0.000 2.557 343 M HA 0.224 4.704 4.480 0.000 0.000 0.259 343 M C 2.638 178.642 176.300 -0.492 0.000 1.086 343 M CA 0.749 55.736 55.300 -0.522 0.000 1.096 343 M CB -1.183 31.088 32.600 -0.548 0.000 1.424 343 M HN 0.446 nan 8.290 nan 0.000 0.488 344 L N -1.015 119.822 121.223 -0.644 0.000 2.131 344 L HA -0.197 4.143 4.340 0.000 0.000 0.210 344 L C 2.643 179.302 176.870 -0.351 0.000 1.092 344 L CA 0.973 55.492 54.840 -0.535 0.000 0.759 344 L CB -0.631 41.024 42.059 -0.674 0.000 0.903 344 L HN 0.309 nan 8.230 nan 0.000 0.435 345 R N 0.284 120.588 120.500 -0.325 0.000 2.073 345 R HA -0.160 4.180 4.340 0.000 0.000 0.234 345 R C 0.985 177.177 176.300 -0.181 0.000 1.134 345 R CA 1.863 57.831 56.100 -0.220 0.000 0.952 345 R CB 0.077 30.265 30.300 -0.187 0.000 0.850 345 R HN 0.316 nan 8.270 nan 0.000 0.433 346 D N -0.473 119.804 120.400 -0.206 0.000 2.398 346 D HA 0.168 4.808 4.640 0.000 0.000 0.210 346 D C -0.311 175.857 176.300 -0.219 0.000 1.094 346 D CA 0.119 54.024 54.000 -0.158 0.000 0.839 346 D CB 0.747 41.527 40.800 -0.033 0.000 0.963 346 D HN 0.243 nan 8.370 nan 0.000 0.506 347 A N 1.138 123.798 122.820 -0.267 0.000 2.498 347 A HA 0.304 4.624 4.320 0.000 0.000 0.239 347 A C 0.679 178.145 177.584 -0.197 0.000 1.068 347 A CA -0.387 51.503 52.037 -0.245 0.000 0.766 347 A CB 0.304 19.174 19.000 -0.217 0.000 1.003 347 A HN 0.117 nan 8.150 nan 0.000 0.497 348 V N 2.586 122.361 119.914 -0.231 0.000 2.470 348 V HA 0.510 4.630 4.120 0.000 0.000 0.276 348 V C 0.585 176.512 176.094 -0.279 0.000 1.040 348 V CA 0.071 62.209 62.300 -0.269 0.000 1.008 348 V CB -0.226 31.374 31.823 -0.371 0.000 0.990 348 V HN 1.144 nan 8.190 nan 0.000 0.477 349 T N 2.724 117.200 114.554 -0.131 0.000 2.813 349 T HA 0.397 4.747 4.350 0.000 0.000 0.297 349 T C 1.164 175.927 174.700 0.104 0.000 1.036 349 T CA -0.035 62.045 62.100 -0.032 0.000 1.044 349 T CB 0.882 69.741 68.868 -0.016 0.000 0.993 349 T HN 0.565 nan 8.240 nan 0.000 0.535 350 I N 1.008 121.667 120.570 0.147 0.000 2.264 350 I HA -0.132 4.038 4.170 0.000 0.000 0.248 350 I C 2.789 178.994 176.117 0.146 0.000 1.111 350 I CA 1.618 63.036 61.300 0.197 0.000 1.382 350 I CB -0.583 37.475 38.000 0.096 0.000 1.060 350 I HN 0.876 nan 8.210 nan 0.000 0.418 351 A N -0.391 122.483 122.820 0.091 0.000 2.206 351 A HA -0.088 4.232 4.320 0.000 0.000 0.211 351 A C 2.066 179.691 177.584 0.069 0.000 1.158 351 A CA 0.989 53.060 52.037 0.058 0.000 0.761 351 A CB -0.357 18.660 19.000 0.030 0.000 0.801 351 A HN 0.446 nan 8.150 nan 0.000 0.473 352 E N -1.244 119.023 120.200 0.112 0.000 2.307 352 E HA 0.088 4.438 4.350 0.000 0.000 0.195 352 E C 0.483 177.178 176.600 0.157 0.000 0.975 352 E CA 0.445 56.899 56.400 0.090 0.000 0.878 352 E CB 0.130 29.846 29.700 0.027 0.000 0.845 352 E HN 1.018 nan 8.360 nan 0.000 0.488 353 H N 0.000 119.069 119.070 -0.001 0.000 2.539 353 H HA 0.000 4.556 4.556 0.000 0.000 0.296 353 H CA 0.000 56.050 56.048 0.003 0.000 1.023 353 H CB 0.000 29.765 29.762 0.005 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496