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 1yz3_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.304 177.300 0.006 0.000 1.155 14 P CA 0.000 63.104 63.100 0.007 0.000 0.800 14 P CB 0.000 31.704 31.700 0.006 0.000 0.726 15 D N -0.634 119.768 120.400 0.004 0.000 2.345 15 D HA 0.431 5.082 4.640 0.018 0.000 0.247 15 D C 1.042 177.338 176.300 -0.006 0.000 1.108 15 D CA 0.295 54.297 54.000 0.002 0.000 0.894 15 D CB 0.857 41.658 40.800 0.003 0.000 1.203 15 D HN 0.428 nan 8.370 nan 0.000 0.430 16 S N -0.269 115.423 115.700 -0.014 0.000 2.456 16 S HA 0.269 4.750 4.470 0.018 0.000 0.224 16 S C 2.558 177.125 174.600 -0.055 0.000 1.035 16 S CA 1.044 59.219 58.200 -0.042 0.000 0.940 16 S CB -0.158 63.008 63.200 -0.057 0.000 0.799 16 S HN 1.212 nan 8.310 nan 0.000 0.508 17 A N 3.643 126.444 122.820 -0.032 0.000 1.923 17 A HA -0.154 4.176 4.320 0.018 0.000 0.222 17 A C 0.125 177.697 177.584 -0.018 0.000 1.258 17 A CA 2.395 54.420 52.037 -0.021 0.000 0.670 17 A CB -2.190 16.809 19.000 -0.001 0.000 0.834 17 A HN 0.521 nan 8.150 nan 0.000 0.470 18 P HA -0.120 nan 4.420 nan 0.000 0.213 18 P C 1.822 179.117 177.300 -0.008 0.000 1.170 18 P CA 1.870 64.969 63.100 -0.003 0.000 0.902 18 P CB -0.487 31.213 31.700 -0.000 0.000 0.789 19 G N -0.498 108.289 108.800 -0.021 0.000 2.418 19 G HA2 -0.288 3.683 3.960 0.018 0.000 0.217 19 G HA3 -0.288 3.683 3.960 0.018 0.000 0.217 19 G C 1.563 176.438 174.900 -0.041 0.000 1.158 19 G CA 0.701 45.788 45.100 -0.022 0.000 0.771 19 G HN 0.316 nan 8.290 nan 0.000 0.545 20 Q N 0.110 119.850 119.800 -0.099 0.000 2.084 20 Q HA -0.012 4.339 4.340 0.018 0.000 0.202 20 Q C 2.994 178.981 176.000 -0.021 0.000 0.978 20 Q CA 1.264 56.987 55.803 -0.133 0.000 0.844 20 Q CB -0.262 28.356 28.738 -0.201 0.000 0.898 20 Q HN 0.489 nan 8.270 nan 0.000 0.426 21 A N 0.818 123.640 122.820 0.003 0.000 1.969 21 A HA -0.083 4.248 4.320 0.018 0.000 0.218 21 A C 2.225 179.841 177.584 0.053 0.000 1.169 21 A CA 1.447 53.508 52.037 0.040 0.000 0.635 21 A CB -0.590 18.430 19.000 0.035 0.000 0.810 21 A HN 0.398 nan 8.150 nan 0.000 0.445 22 A N -0.545 122.299 122.820 0.039 0.000 1.898 22 A HA 0.060 4.391 4.320 0.018 0.000 0.216 22 A C 2.213 179.843 177.584 0.076 0.000 1.181 22 A CA 1.634 53.700 52.037 0.049 0.000 0.620 22 A CB -0.817 18.205 19.000 0.037 0.000 0.819 22 A HN 0.335 nan 8.150 nan 0.000 0.442 23 V N 0.001 119.967 119.914 0.087 0.000 2.261 23 V HA -0.242 3.889 4.120 0.018 0.000 0.246 23 V C 3.090 179.309 176.094 0.208 0.000 1.047 23 V CA 1.941 64.338 62.300 0.161 0.000 1.015 23 V CB -1.371 30.538 31.823 0.144 0.000 0.642 23 V HN 0.606 nan 8.190 nan 0.000 0.446 24 A N -0.335 122.551 122.820 0.110 0.000 1.892 24 A HA -0.312 4.019 4.320 0.018 0.000 0.218 24 A C 2.587 180.330 177.584 0.264 0.000 1.188 24 A CA 2.693 54.832 52.037 0.170 0.000 0.631 24 A CB -1.007 18.113 19.000 0.199 0.000 0.822 24 A HN 0.520 nan 8.150 nan 0.000 0.447 25 S N -0.488 115.317 115.700 0.173 0.000 2.356 25 S HA -0.066 4.415 4.470 0.018 0.000 0.223 25 S C 2.211 176.885 174.600 0.124 0.000 1.032 25 S CA 1.777 60.060 58.200 0.138 0.000 1.005 25 S CB -0.596 62.656 63.200 0.087 0.000 0.867 25 S HN 0.958 nan 8.310 nan 0.000 0.449 26 A N -0.159 122.716 122.820 0.092 0.000 1.940 26 A HA -0.063 4.268 4.320 0.018 0.000 0.219 26 A C 1.963 179.527 177.584 -0.034 0.000 1.176 26 A CA 1.711 53.747 52.037 -0.001 0.000 0.631 26 A CB -1.154 17.806 19.000 -0.067 0.000 0.814 26 A HN 0.725 nan 8.150 nan 0.000 0.446 27 Y N -0.150 120.231 120.300 0.134 0.000 2.352 27 Y HA -0.141 4.417 4.550 0.013 0.000 0.292 27 Y C 2.454 178.492 175.900 0.231 0.000 1.136 27 Y CA 1.350 59.566 58.100 0.194 0.000 1.227 27 Y CB 0.045 38.591 38.460 0.143 0.000 0.991 27 Y HN 0.286 nan 8.280 nan 0.000 0.545 28 Q N 0.035 120.011 119.800 0.293 0.000 2.515 28 Q HA -0.124 4.227 4.340 0.018 0.000 0.215 28 Q C 2.073 178.171 176.000 0.163 0.000 0.983 28 Q CA 1.378 57.310 55.803 0.215 0.000 0.905 28 Q CB -0.444 28.390 28.738 0.160 0.000 0.961 28 Q HN 0.646 nan 8.270 nan 0.000 0.503 29 R N -0.384 120.201 120.500 0.143 0.000 2.437 29 R HA 0.155 4.506 4.340 0.018 0.000 0.257 29 R C 0.245 176.605 176.300 0.100 0.000 0.927 29 R CA -0.309 55.843 56.100 0.087 0.000 1.078 29 R CB -0.674 29.641 30.300 0.026 0.000 1.161 29 R HN 0.148 nan 8.270 nan 0.000 0.529 30 F N 2.147 122.111 119.950 0.023 0.000 2.578 30 F HA 0.231 4.768 4.527 0.017 0.000 0.376 30 F C 0.142 175.986 175.800 0.074 0.000 1.085 30 F CA 0.282 58.304 58.000 0.036 0.000 1.260 30 F CB 0.833 39.924 39.000 0.151 0.000 1.095 30 F HN 0.276 nan 8.300 nan 0.000 0.573 31 E N 8.227 128.208 120.200 -0.364 0.000 2.141 31 E HA 0.185 4.546 4.350 0.018 0.000 0.259 31 E C -1.945 174.540 176.600 -0.192 0.000 0.883 31 E CA -1.782 54.526 56.400 -0.154 0.000 0.744 31 E CB 1.521 31.160 29.700 -0.101 0.000 1.150 31 E HN 0.436 nan 8.360 nan 0.000 0.420 32 P HA -0.250 nan 4.420 nan 0.000 0.214 32 P C 1.294 178.682 177.300 0.148 0.000 1.169 32 P CA 1.088 64.316 63.100 0.214 0.000 0.908 32 P CB 0.299 32.145 31.700 0.245 0.000 0.791 33 R N -0.572 119.989 120.500 0.101 0.000 2.094 33 R HA -0.137 4.214 4.340 0.018 0.000 0.239 33 R C 2.251 178.580 176.300 0.049 0.000 1.137 33 R CA 2.147 58.297 56.100 0.084 0.000 0.943 33 R CB -1.789 28.556 30.300 0.075 0.000 0.850 33 R HN 0.185 nan 8.270 nan 0.000 0.433 34 A N -0.088 122.741 122.820 0.015 0.000 1.898 34 A HA -0.202 4.129 4.320 0.018 0.000 0.216 34 A C 2.126 179.706 177.584 -0.007 0.000 1.181 34 A CA 1.303 53.334 52.037 -0.009 0.000 0.620 34 A CB -0.809 18.169 19.000 -0.037 0.000 0.819 34 A HN 0.425 nan 8.150 nan 0.000 0.442 35 Y N 0.729 120.941 120.300 -0.148 0.000 2.081 35 Y HA -0.241 4.322 4.550 0.021 0.000 0.280 35 Y C 1.989 177.880 175.900 -0.016 0.000 1.163 35 Y CA 2.048 60.092 58.100 -0.094 0.000 1.135 35 Y CB -0.436 37.964 38.460 -0.100 0.000 0.970 35 Y HN 0.234 nan 8.280 nan 0.000 0.498 36 L N -0.218 120.990 121.223 -0.025 0.000 2.042 36 L HA -0.247 4.104 4.340 0.018 0.000 0.210 36 L C 2.713 179.461 176.870 -0.202 0.000 1.076 36 L CA 1.995 56.693 54.840 -0.237 0.000 0.749 36 L CB -0.598 41.168 42.059 -0.488 0.000 0.893 36 L HN 0.147 nan 8.230 nan 0.000 0.432 37 R N 0.168 120.623 120.500 -0.075 0.000 2.092 37 R HA -0.128 4.223 4.340 0.018 0.000 0.231 37 R C 2.130 178.368 176.300 -0.103 0.000 1.119 37 R CA 1.395 57.483 56.100 -0.020 0.000 0.970 37 R CB -0.062 30.247 30.300 0.016 0.000 0.864 37 R HN 0.356 nan 8.270 nan 0.000 0.440 38 N N 0.549 119.152 118.700 -0.162 0.000 2.142 38 N HA -0.117 4.634 4.740 0.018 0.000 0.186 38 N C 0.820 176.132 175.510 -0.330 0.000 1.023 38 N CA 1.361 54.294 53.050 -0.195 0.000 0.852 38 N CB -0.195 38.195 38.487 -0.162 0.000 0.998 38 N HN 0.393 nan 8.380 nan 0.000 0.424 39 N N -0.926 117.440 118.700 -0.555 0.000 2.348 39 N HA 0.048 4.798 4.740 0.018 0.000 0.183 39 N C 0.161 175.030 175.510 -1.068 0.000 1.094 39 N CA 0.268 52.777 53.050 -0.901 0.000 0.885 39 N CB 0.349 38.020 38.487 -1.361 0.000 1.065 39 N HN 0.315 nan 8.380 nan 0.000 0.472 40 Y N 0.509 120.635 120.300 -0.290 0.000 2.682 40 Y HA 0.550 5.111 4.550 0.017 0.000 0.251 40 Y C 0.519 176.477 175.900 0.097 0.000 1.172 40 Y CA -0.611 57.394 58.100 -0.159 0.000 1.186 40 Y CB 0.764 38.925 38.460 -0.499 0.000 1.216 40 Y HN -0.082 nan 8.280 nan 0.000 0.540 41 A N 0.075 122.953 122.820 0.097 0.000 2.386 41 A HA 0.778 5.108 4.320 0.018 0.000 0.308 41 A C -2.869 174.725 177.584 0.018 0.000 1.128 41 A CA -2.207 49.893 52.037 0.105 0.000 0.789 41 A CB 1.024 20.073 19.000 0.082 0.000 1.325 41 A HN -0.118 nan 8.150 nan 0.000 0.437 42 P HA 0.186 nan 4.420 nan 0.000 0.268 42 P C -1.876 175.408 177.300 -0.027 0.000 1.208 42 P CA -0.527 62.563 63.100 -0.017 0.000 0.777 42 P CB 0.217 31.906 31.700 -0.019 0.000 0.875 43 P HA 0.073 nan 4.420 nan 0.000 0.220 43 P C 1.285 178.562 177.300 -0.038 0.000 1.152 43 P CA 1.066 64.158 63.100 -0.014 0.000 0.812 43 P CB 0.140 31.850 31.700 0.017 0.000 0.792 44 R N -0.484 119.965 120.500 -0.086 0.000 2.120 44 R HA 0.002 4.353 4.340 0.018 0.000 0.234 44 R C 1.998 178.244 176.300 -0.090 0.000 1.123 44 R CA 1.479 57.499 56.100 -0.133 0.000 0.975 44 R CB -1.011 29.144 30.300 -0.242 0.000 0.866 44 R HN 0.196 nan 8.270 nan 0.000 0.446 45 G N 0.680 109.463 108.800 -0.028 0.000 3.383 45 G HA2 -0.086 3.885 3.960 0.018 0.000 0.251 45 G HA3 -0.086 3.885 3.960 0.018 0.000 0.251 45 G C -0.673 174.212 174.900 -0.023 0.000 1.203 45 G CA -0.331 44.834 45.100 0.109 0.000 0.852 45 G HN 0.145 nan 8.290 nan 0.000 0.531 46 D N 0.374 120.729 120.400 -0.074 0.000 2.396 46 D HA 0.269 4.919 4.640 0.018 0.000 0.225 46 D C 1.385 177.582 176.300 -0.171 0.000 1.121 46 D CA -0.498 53.442 54.000 -0.101 0.000 0.853 46 D CB 0.689 41.457 40.800 -0.053 0.000 1.043 46 D HN 0.013 nan 8.370 nan 0.000 0.500 47 L N 2.910 123.973 121.223 -0.267 0.000 2.599 47 L HA 0.073 4.423 4.340 0.018 0.000 0.230 47 L C 1.804 178.520 176.870 -0.256 0.000 1.141 47 L CA -0.255 54.345 54.840 -0.399 0.000 0.877 47 L CB -0.178 41.521 42.059 -0.600 0.000 1.009 47 L HN 0.559 nan 8.230 nan 0.000 0.447 48 C N -0.419 118.804 119.300 -0.127 0.000 2.432 48 C HA -0.109 4.361 4.460 0.018 0.000 0.277 48 C C 1.606 176.581 174.990 -0.024 0.000 1.249 48 C CA 0.165 59.153 59.018 -0.051 0.000 1.725 48 C CB -0.911 26.807 27.740 -0.038 0.000 2.028 48 C HN 0.525 nan 8.230 nan 0.000 0.477 49 N N 1.447 120.130 118.700 -0.027 0.000 2.420 49 N HA 0.076 4.827 4.740 0.018 0.000 0.262 49 N C -1.985 173.538 175.510 0.022 0.000 1.144 49 N CA -1.052 52.002 53.050 0.008 0.000 0.952 49 N CB 1.148 39.652 38.487 0.028 0.000 1.081 49 N HN 0.168 nan 8.380 nan 0.000 0.480 50 P HA -0.002 nan 4.420 nan 0.000 0.228 50 P C 0.175 177.547 177.300 0.119 0.000 1.151 50 P CA 0.892 64.044 63.100 0.088 0.000 0.770 50 P CB 0.308 32.065 31.700 0.094 0.000 0.786 51 N N -1.027 117.748 118.700 0.125 0.000 2.235 51 N HA 0.089 4.840 4.740 0.018 0.000 0.209 51 N C 1.000 176.654 175.510 0.240 0.000 1.122 51 N CA 0.173 53.337 53.050 0.190 0.000 0.845 51 N CB 0.483 39.064 38.487 0.157 0.000 1.004 51 N HN 0.107 nan 8.380 nan 0.000 0.499 52 G N -0.153 108.730 108.800 0.139 0.000 2.588 52 G HA2 0.196 4.167 3.960 0.018 0.000 0.281 52 G HA3 0.196 4.167 3.960 0.018 0.000 0.281 52 G C 1.031 175.877 174.900 -0.089 0.000 1.236 52 G CA -0.446 44.709 45.100 0.092 0.000 0.969 52 G HN 0.014 nan 8.290 nan 0.000 0.504 53 V N 0.747 120.526 119.914 -0.225 0.000 2.591 53 V HA 0.040 4.171 4.120 0.018 0.000 0.249 53 V C 2.596 178.576 176.094 -0.189 0.000 1.053 53 V CA 2.693 64.677 62.300 -0.526 0.000 1.068 53 V CB -0.655 30.948 31.823 -0.366 0.000 0.689 53 V HN 0.822 nan 8.190 nan 0.000 0.462 54 G N 0.258 108.984 108.800 -0.122 0.000 2.480 54 G HA2 -0.175 3.795 3.960 0.018 0.000 0.216 54 G HA3 -0.175 3.795 3.960 0.018 0.000 0.216 54 G C -0.204 174.642 174.900 -0.090 0.000 1.200 54 G CA 1.155 46.212 45.100 -0.071 0.000 0.782 54 G HN 0.497 nan 8.290 nan 0.000 0.554 55 P HA -0.161 nan 4.420 nan 0.000 0.215 55 P C 1.356 178.694 177.300 0.063 0.000 1.157 55 P CA 1.267 64.299 63.100 -0.112 0.000 0.874 55 P CB -0.130 31.507 31.700 -0.106 0.000 0.790 56 W N 1.172 122.381 121.300 -0.152 0.000 2.335 56 W HA -0.184 4.486 4.660 0.017 0.000 0.311 56 W C 2.101 178.535 176.519 -0.140 0.000 1.213 56 W CA 1.798 59.051 57.345 -0.152 0.000 1.274 56 W CB -0.524 28.748 29.460 -0.313 0.000 1.148 56 W HN -0.191 nan 8.180 nan 0.000 0.498 57 K N -0.094 120.372 120.400 0.110 0.000 2.009 57 K HA -0.210 4.121 4.320 0.018 0.000 0.210 57 K C 2.047 178.582 176.600 -0.108 0.000 1.049 57 K CA 2.070 58.352 56.287 -0.010 0.000 0.929 57 K CB -0.870 31.786 32.500 0.260 0.000 0.714 57 K HN 0.251 nan 8.250 nan 0.000 0.440 58 L N 0.630 121.882 121.223 0.049 0.000 2.079 58 L HA -0.216 4.135 4.340 0.018 0.000 0.210 58 L C 2.583 179.424 176.870 -0.049 0.000 1.081 58 L CA 1.262 56.156 54.840 0.089 0.000 0.752 58 L CB -0.403 41.791 42.059 0.225 0.000 0.896 58 L HN 0.200 nan 8.230 nan 0.000 0.433 59 R N -0.936 119.486 120.500 -0.130 0.000 2.075 59 R HA -0.140 4.211 4.340 0.018 0.000 0.232 59 R C 2.436 178.487 176.300 -0.414 0.000 1.126 59 R CA 1.650 57.625 56.100 -0.208 0.000 0.963 59 R CB -0.630 29.560 30.300 -0.183 0.000 0.858 59 R HN 0.420 nan 8.270 nan 0.000 0.435 60 C N 0.769 119.629 119.300 -0.734 0.000 2.413 60 C HA -0.100 4.370 4.460 0.018 0.000 0.276 60 C C 2.650 177.060 174.990 -0.967 0.000 1.236 60 C CA 0.701 59.009 59.018 -1.184 0.000 1.735 60 C CB -0.919 25.593 27.740 -2.046 0.000 2.031 60 C HN 0.420 nan 8.230 nan 0.000 0.474 61 L N 0.903 121.773 121.223 -0.588 0.000 2.027 61 L HA -0.101 4.250 4.340 0.018 0.000 0.206 61 L C 2.898 179.717 176.870 -0.084 0.000 1.074 61 L CA 1.578 56.267 54.840 -0.251 0.000 0.745 61 L CB -0.841 41.224 42.059 0.011 0.000 0.898 61 L HN 0.320 nan 8.230 nan 0.000 0.433 62 A N -0.355 122.438 122.820 -0.045 0.000 1.865 62 A HA -0.269 4.062 4.320 0.018 0.000 0.217 62 A C 2.237 179.794 177.584 -0.045 0.000 1.191 62 A CA 1.740 53.796 52.037 0.031 0.000 0.623 62 A CB -0.589 18.412 19.000 0.001 0.000 0.826 62 A HN 0.473 nan 8.150 nan 0.000 0.444 63 Q N -1.119 118.588 119.800 -0.155 0.000 2.124 63 Q HA -0.129 4.222 4.340 0.018 0.000 0.202 63 Q C 2.183 178.041 176.000 -0.237 0.000 0.977 63 Q CA 1.871 57.575 55.803 -0.165 0.000 0.850 63 Q CB -0.359 28.268 28.738 -0.185 0.000 0.901 63 Q HN 0.680 nan 8.270 nan 0.000 0.429 64 T N 0.320 114.638 114.554 -0.395 0.000 2.777 64 T HA -0.092 4.269 4.350 0.018 0.000 0.266 64 T C 1.357 175.629 174.700 -0.713 0.000 1.040 64 T CA 1.017 62.711 62.100 -0.677 0.000 1.141 64 T CB -0.276 68.069 68.868 -0.872 0.000 0.868 64 T HN 0.217 nan 8.240 nan 0.000 0.444 65 F N 1.353 121.056 119.950 -0.413 0.000 2.234 65 F HA 0.064 4.601 4.527 0.017 0.000 0.299 65 F C 2.572 178.155 175.800 -0.363 0.000 1.087 65 F CA 0.506 58.215 58.000 -0.485 0.000 1.340 65 F CB -0.243 38.492 39.000 -0.442 0.000 1.031 65 F HN 0.113 nan 8.300 nan 0.000 0.500 66 A N -0.146 122.654 122.820 -0.033 0.000 2.172 66 A HA -0.144 4.187 4.320 0.018 0.000 0.216 66 A C 2.106 179.677 177.584 -0.022 0.000 1.154 66 A CA 1.681 53.724 52.037 0.010 0.000 0.701 66 A CB -1.256 17.750 19.000 0.010 0.000 0.789 66 A HN 0.414 nan 8.150 nan 0.000 0.465 67 T N -4.242 110.259 114.554 -0.089 0.000 3.055 67 T HA 0.300 4.661 4.350 0.018 0.000 0.265 67 T C 1.605 176.297 174.700 -0.012 0.000 1.111 67 T CA 1.168 63.247 62.100 -0.036 0.000 1.118 67 T CB -0.356 68.497 68.868 -0.024 0.000 0.909 67 T HN 1.589 nan 8.240 nan 0.000 0.501 68 G N 1.476 110.250 108.800 -0.044 0.000 2.168 68 G HA2 -0.301 3.670 3.960 0.018 0.000 0.263 68 G HA3 -0.301 3.670 3.960 0.018 0.000 0.263 68 G C 0.630 175.529 174.900 -0.002 0.000 0.977 68 G CA 0.509 45.609 45.100 0.001 0.000 0.659 68 G HN 0.615 nan 8.290 nan 0.000 0.533 69 E N -0.841 119.341 120.200 -0.029 0.000 2.478 69 E HA 0.204 4.565 4.350 0.018 0.000 0.194 69 E C 0.409 176.954 176.600 -0.093 0.000 1.045 69 E CA 0.455 56.874 56.400 0.032 0.000 0.868 69 E CB 0.611 30.427 29.700 0.193 0.000 0.885 69 E HN 0.360 nan 8.360 nan 0.000 0.505 70 V N 2.241 122.038 119.914 -0.196 0.000 2.284 70 V HA 0.181 4.312 4.120 0.018 0.000 0.274 70 V C -0.234 175.929 176.094 0.116 0.000 1.023 70 V CA -0.430 61.784 62.300 -0.143 0.000 0.808 70 V CB 0.786 32.407 31.823 -0.337 0.000 1.035 70 V HN 0.115 nan 8.190 nan 0.000 0.445 71 S N 2.667 118.450 115.700 0.137 0.000 2.651 71 S HA 1.042 5.522 4.470 0.018 0.000 0.279 71 S C -0.231 174.340 174.600 -0.049 0.000 1.148 71 S CA -0.152 57.979 58.200 -0.115 0.000 0.837 71 S CB 2.659 65.817 63.200 -0.070 0.000 1.138 71 S HN 1.362 nan 8.310 nan 0.000 0.478 72 G N 0.291 108.902 108.800 -0.316 0.000 2.344 72 G HA2 0.344 4.315 3.960 0.018 0.000 0.282 72 G HA3 0.344 4.315 3.960 0.018 0.000 0.282 72 G C -0.376 174.474 174.900 -0.082 0.000 1.281 72 G CA -0.162 44.928 45.100 -0.017 0.000 0.877 72 G HN 0.781 nan 8.290 nan 0.000 0.494 73 R N -0.899 119.679 120.500 0.129 0.000 2.121 73 R HA 0.298 4.649 4.340 0.018 0.000 0.206 73 R C 1.228 177.698 176.300 0.284 0.000 1.094 73 R CA 1.512 57.688 56.100 0.127 0.000 1.055 73 R CB 0.061 30.411 30.300 0.083 0.000 0.964 73 R HN 0.764 nan 8.270 nan 0.000 0.473 74 T N -0.877 113.862 114.554 0.309 0.000 2.895 74 T HA 0.560 4.921 4.350 0.018 0.000 0.283 74 T C -0.475 174.314 174.700 0.148 0.000 1.014 74 T CA -0.774 61.464 62.100 0.229 0.000 1.037 74 T CB 1.933 70.866 68.868 0.109 0.000 1.006 74 T HN 0.131 nan 8.240 nan 0.000 0.468 75 L N 2.373 123.571 121.223 -0.042 0.000 2.445 75 L HA 0.742 5.093 4.340 0.018 0.000 0.262 75 L C -1.755 175.018 176.870 -0.161 0.000 0.974 75 L CA -1.220 53.439 54.840 -0.301 0.000 0.822 75 L CB 1.739 43.377 42.059 -0.700 0.000 1.339 75 L HN 0.789 nan 8.230 nan 0.000 0.409 76 I N 3.325 123.804 120.570 -0.151 0.000 2.418 76 I HA 0.289 4.470 4.170 0.018 0.000 0.287 76 I C -1.166 174.880 176.117 -0.118 0.000 1.008 76 I CA -0.472 60.766 61.300 -0.103 0.000 1.104 76 I CB 1.843 39.802 38.000 -0.067 0.000 1.264 76 I HN 0.537 nan 8.210 nan 0.000 0.438 77 D N 7.655 127.985 120.400 -0.117 0.000 2.313 77 D HA 0.298 4.949 4.640 0.018 0.000 0.239 77 D C -0.461 175.772 176.300 -0.112 0.000 1.142 77 D CA -0.265 53.657 54.000 -0.130 0.000 0.847 77 D CB 0.924 41.633 40.800 -0.152 0.000 1.082 77 D HN 0.148 nan 8.370 nan 0.000 0.480 78 I N 3.512 124.015 120.570 -0.112 0.000 2.325 78 I HA 0.292 4.472 4.170 0.018 0.000 0.291 78 I C 1.360 177.409 176.117 -0.114 0.000 1.019 78 I CA -0.342 60.894 61.300 -0.106 0.000 1.302 78 I CB 0.445 38.381 38.000 -0.107 0.000 1.401 78 I HN 0.770 nan 8.210 nan 0.000 0.485 79 G N 4.745 113.479 108.800 -0.111 0.000 2.351 79 G HA2 -0.252 3.718 3.960 0.018 0.000 0.297 79 G HA3 -0.252 3.718 3.960 0.018 0.000 0.297 79 G C 0.857 175.695 174.900 -0.103 0.000 1.054 79 G CA 0.455 45.484 45.100 -0.119 0.000 1.123 79 G HN 0.662 nan 8.290 nan 0.000 0.512 80 S N -0.207 115.429 115.700 -0.106 0.000 2.399 80 S HA 0.273 4.754 4.470 0.018 0.000 0.231 80 S C 2.390 176.943 174.600 -0.078 0.000 1.022 80 S CA 1.336 59.465 58.200 -0.117 0.000 0.983 80 S CB -0.363 62.760 63.200 -0.129 0.000 0.803 80 S HN 2.463 nan 8.310 nan 0.000 0.480 81 G N 2.191 110.945 108.800 -0.077 0.000 2.552 81 G HA2 -0.244 3.726 3.960 0.018 0.000 0.265 81 G HA3 -0.244 3.726 3.960 0.018 0.000 0.265 81 G C -2.534 172.381 174.900 0.026 0.000 1.234 81 G CA 0.028 45.093 45.100 -0.057 0.000 0.944 81 G HN 0.341 nan 8.290 nan 0.000 0.568 82 P HA 0.248 nan 4.420 nan 0.000 0.254 82 P C 0.250 177.640 177.300 0.151 0.000 1.620 82 P CA 1.068 64.268 63.100 0.166 0.000 1.050 82 P CB 0.079 31.932 31.700 0.255 0.000 1.539 83 T N -3.073 111.471 114.554 -0.017 0.000 2.924 83 T HA 0.477 4.838 4.350 0.018 0.000 0.291 83 T C 0.746 174.997 174.700 -0.748 0.000 1.045 83 T CA -0.559 61.340 62.100 -0.335 0.000 1.015 83 T CB 2.007 70.699 68.868 -0.294 0.000 1.103 83 T HN -0.148 nan 8.240 nan 0.000 0.496 84 V N -0.627 118.422 119.914 -1.442 0.000 3.485 84 V HA 0.208 4.339 4.120 0.018 0.000 0.280 84 V C 1.831 177.310 176.094 -1.026 0.000 1.495 84 V CA 0.476 62.065 62.300 -1.185 0.000 1.018 84 V CB -1.614 29.341 31.823 -1.447 0.000 0.818 84 V HN 0.946 nan 8.190 nan 0.000 0.436 85 Y N 3.177 122.767 120.300 -1.183 0.000 2.181 85 Y HA -0.261 4.299 4.550 0.018 0.000 0.284 85 Y C 2.420 178.162 175.900 -0.264 0.000 1.179 85 Y CA 2.197 59.950 58.100 -0.578 0.000 1.179 85 Y CB -0.969 37.195 38.460 -0.494 0.000 0.973 85 Y HN 0.453 nan 8.280 nan 0.000 0.519 86 Q N 1.273 120.279 119.800 -1.323 0.000 2.439 86 Q HA -0.103 4.248 4.340 0.018 0.000 0.211 86 Q C 1.232 177.025 176.000 -0.345 0.000 0.978 86 Q CA 1.651 56.971 55.803 -0.805 0.000 0.897 86 Q CB -0.492 27.741 28.738 -0.842 0.000 0.956 86 Q HN 0.756 nan 8.270 nan 0.000 0.483 87 L N -0.025 120.995 121.223 -0.339 0.000 2.766 87 L HA 0.210 4.560 4.340 0.018 0.000 0.242 87 L C 1.833 178.624 176.870 -0.132 0.000 1.136 87 L CA -0.231 54.488 54.840 -0.202 0.000 0.933 87 L CB 0.102 42.029 42.059 -0.219 0.000 1.241 87 L HN 0.028 nan 8.230 nan 0.000 0.522 88 L N -0.574 120.591 121.223 -0.096 0.000 2.046 88 L HA -0.156 4.195 4.340 0.018 0.000 0.208 88 L C 2.431 179.297 176.870 -0.007 0.000 1.077 88 L CA 1.314 56.147 54.840 -0.011 0.000 0.747 88 L CB -0.313 41.788 42.059 0.069 0.000 0.896 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 S N -0.682 115.016 115.700 -0.005 0.000 2.446 89 S HA 0.058 4.539 4.470 0.018 0.000 0.225 89 S C 2.112 176.500 174.600 -0.353 0.000 1.016 89 S CA 0.739 58.917 58.200 -0.036 0.000 0.943 89 S CB 0.079 63.368 63.200 0.149 0.000 0.786 89 S HN 0.437 nan 8.310 nan 0.000 0.508 90 A N 1.181 123.698 122.820 -0.505 0.000 1.930 90 A HA -0.139 4.191 4.320 0.018 0.000 0.217 90 A C 2.425 179.876 177.584 -0.221 0.000 1.175 90 A CA 1.501 53.065 52.037 -0.789 0.000 0.627 90 A CB -1.367 17.435 19.000 -0.330 0.000 0.815 90 A HN 0.793 nan 8.150 nan 0.000 0.443 91 C N 0.135 119.365 119.300 -0.116 0.000 2.413 91 C HA -0.001 4.470 4.460 0.018 0.000 0.292 91 C C 2.505 177.453 174.990 -0.070 0.000 1.435 91 C CA 0.878 59.876 59.018 -0.032 0.000 1.791 91 C CB -1.915 25.817 27.740 -0.013 0.000 1.784 91 C HN 0.657 nan 8.230 nan 0.000 0.548 92 S N -1.449 114.157 115.700 -0.156 0.000 2.593 92 S HA 0.109 4.590 4.470 0.018 0.000 0.217 92 S C 1.194 175.484 174.600 -0.518 0.000 0.966 92 S CA 0.289 58.317 58.200 -0.286 0.000 0.914 92 S CB -0.809 62.207 63.200 -0.308 0.000 0.776 92 S HN 0.868 nan 8.310 nan 0.000 0.523 93 H N -0.619 118.309 119.070 -0.237 0.000 3.241 93 H HA 0.391 4.958 4.556 0.018 0.000 0.260 93 H C -1.007 173.903 175.328 -0.696 0.000 1.084 93 H CA -0.108 55.695 56.048 -0.408 0.000 1.203 93 H CB 0.531 30.033 29.762 -0.434 0.000 1.524 93 H HN 0.394 nan 8.280 nan 0.000 0.521 94 F N 1.227 121.158 119.950 -0.031 0.000 2.536 94 F HA 0.165 4.704 4.527 0.019 0.000 0.322 94 F C 1.314 177.097 175.800 -0.028 0.000 1.144 94 F CA -0.856 57.138 58.000 -0.010 0.000 0.924 94 F CB 2.348 41.347 39.000 -0.002 0.000 1.181 94 F HN -0.123 nan 8.300 nan 0.000 0.438 95 E N 1.257 121.508 120.200 0.086 0.000 2.107 95 E HA -0.144 4.217 4.350 0.018 0.000 0.191 95 E C -0.029 176.615 176.600 0.073 0.000 0.982 95 E CA 1.302 57.732 56.400 0.050 0.000 0.809 95 E CB 0.099 29.810 29.700 0.019 0.000 0.756 95 E HN 0.420 nan 8.360 nan 0.000 0.459 96 D N 0.305 120.771 120.400 0.111 0.000 2.414 96 D HA 0.243 4.894 4.640 0.018 0.000 0.232 96 D C -0.847 175.501 176.300 0.080 0.000 1.070 96 D CA -0.474 53.574 54.000 0.081 0.000 0.839 96 D CB 0.391 41.232 40.800 0.068 0.000 1.079 96 D HN 0.122 nan 8.370 nan 0.000 0.521 97 I N 2.569 123.166 120.570 0.045 0.000 2.378 97 I HA 0.203 4.384 4.170 0.018 0.000 0.291 97 I C 0.113 176.224 176.117 -0.010 0.000 0.992 97 I CA -0.543 60.760 61.300 0.005 0.000 1.154 97 I CB 2.176 40.175 38.000 -0.003 0.000 1.315 97 I HN 0.134 nan 8.210 nan 0.000 0.448 98 T N 7.298 121.833 114.554 -0.032 0.000 2.758 98 T HA 0.526 4.886 4.350 0.018 0.000 0.285 98 T C -0.061 174.609 174.700 -0.049 0.000 0.981 98 T CA -0.477 61.605 62.100 -0.030 0.000 0.965 98 T CB 0.901 69.752 68.868 -0.029 0.000 0.927 98 T HN 0.375 nan 8.240 nan 0.000 0.448 99 M N 2.898 122.473 119.600 -0.041 0.000 2.409 99 M HA 0.585 5.076 4.480 0.018 0.000 0.329 99 M C 0.315 176.585 176.300 -0.049 0.000 1.180 99 M CA -0.663 54.602 55.300 -0.058 0.000 1.053 99 M CB 1.890 34.460 32.600 -0.050 0.000 1.586 99 M HN 0.750 nan 8.290 nan 0.000 0.461 100 T N -1.499 113.018 114.554 -0.061 0.000 2.889 100 T HA 0.707 5.068 4.350 0.018 0.000 0.315 100 T C -1.688 172.977 174.700 -0.059 0.000 1.291 100 T CA -0.870 61.198 62.100 -0.053 0.000 1.028 100 T CB 2.484 71.320 68.868 -0.054 0.000 1.235 100 T HN 0.701 nan 8.240 nan 0.000 0.491 101 D N -0.415 119.957 120.400 -0.046 0.000 2.706 101 D HA 0.397 5.048 4.640 0.018 0.000 0.227 101 D C -0.129 176.164 176.300 -0.012 0.000 1.233 101 D CA -0.663 53.310 54.000 -0.046 0.000 0.768 101 D CB 1.506 42.269 40.800 -0.062 0.000 1.490 101 D HN 0.408 nan 8.370 nan 0.000 0.458 102 F N 2.084 121.930 119.950 -0.172 0.000 2.146 102 F HA 0.282 4.816 4.527 0.012 0.000 0.298 102 F C 0.191 175.929 175.800 -0.103 0.000 1.096 102 F CA 0.990 58.899 58.000 -0.152 0.000 1.275 102 F CB 0.149 39.013 39.000 -0.227 0.000 1.008 102 F HN 0.300 nan 8.300 nan 0.000 0.480 103 L N 1.205 122.383 121.223 -0.075 0.000 2.290 103 L HA 0.137 4.488 4.340 0.018 0.000 0.284 103 L C 1.518 178.346 176.870 -0.070 0.000 1.078 103 L CA -0.098 54.683 54.840 -0.099 0.000 0.815 103 L CB 1.248 43.322 42.059 0.025 0.000 1.162 103 L HN 0.146 nan 8.230 nan 0.000 0.435 104 E N 2.383 122.534 120.200 -0.081 0.000 2.077 104 E HA -0.191 4.169 4.350 0.018 0.000 0.193 104 E C 1.806 178.418 176.600 0.019 0.000 0.989 104 E CA 1.671 58.049 56.400 -0.037 0.000 0.800 104 E CB 0.213 29.889 29.700 -0.040 0.000 0.746 104 E HN 0.660 nan 8.360 nan 0.000 0.452 105 V N -0.907 119.036 119.914 0.050 0.000 2.688 105 V HA -0.240 3.891 4.120 0.018 0.000 0.256 105 V C 1.592 177.756 176.094 0.118 0.000 1.084 105 V CA 2.253 64.609 62.300 0.094 0.000 1.103 105 V CB -0.857 31.044 31.823 0.129 0.000 0.688 105 V HN 0.227 nan 8.190 nan 0.000 0.480 106 N N 0.157 118.917 118.700 0.100 0.000 2.290 106 N HA 0.027 4.778 4.740 0.018 0.000 0.179 106 N C 2.052 177.607 175.510 0.076 0.000 1.016 106 N CA 0.713 53.824 53.050 0.102 0.000 0.871 106 N CB -0.086 38.422 38.487 0.036 0.000 0.987 106 N HN 0.455 nan 8.380 nan 0.000 0.431 107 R N 0.859 121.385 120.500 0.044 0.000 2.148 107 R HA -0.062 4.289 4.340 0.018 0.000 0.227 107 R C 1.817 178.157 176.300 0.067 0.000 1.103 107 R CA 0.941 57.065 56.100 0.039 0.000 0.983 107 R CB -0.088 30.217 30.300 0.009 0.000 0.874 107 R HN 0.441 nan 8.270 nan 0.000 0.451 108 Q N 0.159 120.005 119.800 0.076 0.000 2.137 108 Q HA -0.149 4.202 4.340 0.018 0.000 0.198 108 Q C 1.810 177.886 176.000 0.127 0.000 0.960 108 Q CA 0.918 56.774 55.803 0.089 0.000 0.847 108 Q CB 0.035 28.821 28.738 0.080 0.000 0.915 108 Q HN 0.151 nan 8.270 nan 0.000 0.448 109 E N 1.345 121.631 120.200 0.144 0.000 2.110 109 E HA -0.139 4.222 4.350 0.018 0.000 0.193 109 E C 1.791 178.530 176.600 0.232 0.000 0.988 109 E CA 0.990 57.505 56.400 0.191 0.000 0.804 109 E CB -0.166 29.653 29.700 0.198 0.000 0.745 109 E HN 0.273 nan 8.360 nan 0.000 0.458 110 L N -0.888 120.448 121.223 0.188 0.000 2.027 110 L HA -0.028 4.323 4.340 0.018 0.000 0.206 110 L C 2.452 179.470 176.870 0.246 0.000 1.074 110 L CA 1.166 56.133 54.840 0.211 0.000 0.745 110 L CB -0.775 41.354 42.059 0.118 0.000 0.898 110 L HN 0.307 nan 8.230 nan 0.000 0.433 111 G N -0.404 108.497 108.800 0.168 0.000 2.450 111 G HA2 -0.295 3.676 3.960 0.018 0.000 0.220 111 G HA3 -0.295 3.676 3.960 0.018 0.000 0.220 111 G C 1.743 176.735 174.900 0.154 0.000 1.130 111 G CA 0.659 45.842 45.100 0.138 0.000 0.760 111 G HN 0.248 nan 8.290 nan 0.000 0.557 112 R N -1.092 119.521 120.500 0.188 0.000 2.075 112 R HA -0.104 4.247 4.340 0.018 0.000 0.232 112 R C 2.214 178.656 176.300 0.236 0.000 1.126 112 R CA 1.423 57.634 56.100 0.186 0.000 0.963 112 R CB -0.389 30.029 30.300 0.198 0.000 0.858 112 R HN 0.500 nan 8.270 nan 0.000 0.435 113 W N 0.799 122.191 121.300 0.153 0.000 2.418 113 W HA -0.067 4.603 4.660 0.017 0.000 0.292 113 W C 1.403 178.001 176.519 0.132 0.000 1.213 113 W CA 1.049 58.505 57.345 0.186 0.000 1.283 113 W CB -0.181 29.439 29.460 0.267 0.000 1.119 113 W HN 0.035 nan 8.180 nan 0.000 0.542 114 L N 0.279 121.611 121.223 0.183 0.000 2.187 114 L HA -0.231 4.120 4.340 0.018 0.000 0.213 114 L C 2.101 178.903 176.870 -0.113 0.000 1.100 114 L CA 1.396 56.231 54.840 -0.008 0.000 0.765 114 L CB -0.683 41.441 42.059 0.107 0.000 0.904 114 L HN 0.052 nan 8.230 nan 0.000 0.437 115 Q N -0.444 119.325 119.800 -0.051 0.000 2.320 115 Q HA -0.038 4.313 4.340 0.018 0.000 0.201 115 Q C 0.091 176.040 176.000 -0.086 0.000 0.910 115 Q CA -0.093 55.679 55.803 -0.052 0.000 0.946 115 Q CB 0.365 29.103 28.738 0.001 0.000 1.062 115 Q HN 0.254 nan 8.270 nan 0.000 0.503 116 E N 1.284 121.380 120.200 -0.172 0.000 2.403 116 E HA -0.237 4.124 4.350 0.018 0.000 0.241 116 E C -1.063 175.506 176.600 -0.051 0.000 1.201 116 E CA 0.145 56.442 56.400 -0.171 0.000 0.721 116 E CB -0.529 29.071 29.700 -0.167 0.000 1.245 116 E HN 0.439 nan 8.360 nan 0.000 0.392 117 E N -0.690 119.509 120.200 -0.001 0.000 2.366 117 E HA 0.064 4.425 4.350 0.018 0.000 0.266 117 E C -1.583 175.050 176.600 0.055 0.000 1.051 117 E CA -1.478 54.941 56.400 0.032 0.000 0.884 117 E CB 0.659 30.390 29.700 0.051 0.000 1.006 117 E HN 0.070 nan 8.360 nan 0.000 0.417 118 P HA -0.102 nan 4.420 nan 0.000 0.218 118 P C 0.940 178.277 177.300 0.062 0.000 1.149 118 P CA 0.896 64.025 63.100 0.049 0.000 0.817 118 P CB 0.189 31.909 31.700 0.035 0.000 0.785 119 G N -1.111 107.732 108.800 0.071 0.000 3.155 119 G HA2 0.273 4.244 3.960 0.018 0.000 0.213 119 G HA3 0.273 4.244 3.960 0.018 0.000 0.213 119 G C 0.400 175.376 174.900 0.126 0.000 1.196 119 G CA 0.182 45.332 45.100 0.083 0.000 0.846 119 G HN 0.411 nan 8.290 nan 0.000 0.516 120 A N -0.224 122.690 122.820 0.157 0.000 2.294 120 A HA 0.690 5.021 4.320 0.018 0.000 0.330 120 A C -0.600 177.136 177.584 0.254 0.000 1.133 120 A CA -0.877 51.315 52.037 0.258 0.000 0.836 120 A CB 0.971 20.172 19.000 0.336 0.000 1.190 120 A HN 0.189 nan 8.150 nan 0.000 0.492 121 F N 1.419 121.454 119.950 0.142 0.000 2.563 121 F HA 0.214 4.752 4.527 0.019 0.000 0.363 121 F C 0.692 176.454 175.800 -0.065 0.000 1.123 121 F CA 0.339 58.290 58.000 -0.081 0.000 1.307 121 F CB 0.446 39.259 39.000 -0.312 0.000 1.115 121 F HN 0.643 nan 8.300 nan 0.000 0.592 122 N N 5.169 123.345 118.700 -0.873 0.000 2.439 122 N HA 0.103 4.853 4.740 0.018 0.000 0.249 122 N C -0.590 174.571 175.510 -0.581 0.000 1.003 122 N CA -0.420 52.359 53.050 -0.452 0.000 0.942 122 N CB 0.198 38.462 38.487 -0.372 0.000 1.115 122 N HN 0.651 nan 8.380 nan 0.000 0.505 123 W N 1.985 123.334 121.300 0.081 0.000 3.278 123 W HA 0.103 4.773 4.660 0.017 0.000 0.308 123 W C 2.127 178.715 176.519 0.116 0.000 1.253 123 W CA -0.081 57.357 57.345 0.155 0.000 1.759 123 W CB 0.040 29.547 29.460 0.078 0.000 1.093 123 W HN 0.689 nan 8.180 nan 0.000 0.648 124 S N 0.376 116.130 115.700 0.091 0.000 2.392 124 S HA -0.326 4.155 4.470 0.018 0.000 0.232 124 S C 1.864 176.278 174.600 -0.311 0.000 1.041 124 S CA 1.444 59.425 58.200 -0.364 0.000 1.026 124 S CB -0.456 62.179 63.200 -0.941 0.000 0.845 124 S HN 0.114 nan 8.310 nan 0.000 0.465 125 M N 0.182 119.702 119.600 -0.133 0.000 2.117 125 M HA -0.014 4.477 4.480 0.018 0.000 0.262 125 M C 2.120 178.419 176.300 -0.002 0.000 1.065 125 M CA 1.504 56.743 55.300 -0.102 0.000 1.114 125 M CB -1.530 31.020 32.600 -0.084 0.000 1.361 125 M HN 0.383 nan 8.290 nan 0.000 0.408 126 Y N 0.419 120.804 120.300 0.143 0.000 2.263 126 Y HA -0.105 4.457 4.550 0.019 0.000 0.292 126 Y C 2.795 178.824 175.900 0.215 0.000 1.130 126 Y CA 1.467 59.708 58.100 0.234 0.000 1.179 126 Y CB -0.693 38.010 38.460 0.405 0.000 0.998 126 Y HN 0.236 nan 8.280 nan 0.000 0.532 127 S N -0.248 115.656 115.700 0.341 0.000 2.356 127 S HA -0.295 4.185 4.470 0.018 0.000 0.223 127 S C 2.013 176.762 174.600 0.247 0.000 1.032 127 S CA 1.597 59.983 58.200 0.308 0.000 1.005 127 S CB -0.459 62.988 63.200 0.413 0.000 0.867 127 S HN 0.478 nan 8.310 nan 0.000 0.449 128 Q N 1.283 121.156 119.800 0.122 0.000 2.061 128 Q HA -0.219 4.132 4.340 0.018 0.000 0.204 128 Q C 1.831 177.896 176.000 0.108 0.000 0.984 128 Q CA 2.213 58.080 55.803 0.106 0.000 0.846 128 Q CB -0.728 27.969 28.738 -0.068 0.000 0.902 128 Q HN 0.701 nan 8.270 nan 0.000 0.421 129 H N -0.440 118.640 119.070 0.015 0.000 2.353 129 H HA 0.011 4.578 4.556 0.018 0.000 0.300 129 H C 1.730 177.085 175.328 0.045 0.000 1.090 129 H CA 2.039 58.088 56.048 0.003 0.000 1.327 129 H CB -0.395 29.329 29.762 -0.063 0.000 1.383 129 H HN 0.414 nan 8.280 nan 0.000 0.508 130 A N -0.194 122.715 122.820 0.148 0.000 1.851 130 A HA -0.242 4.089 4.320 0.018 0.000 0.216 130 A C 2.767 180.379 177.584 0.046 0.000 1.195 130 A CA 1.731 53.834 52.037 0.109 0.000 0.622 130 A CB -1.331 17.766 19.000 0.162 0.000 0.831 130 A HN 0.651 nan 8.150 nan 0.000 0.444 131 C N -1.377 117.973 119.300 0.082 0.000 2.413 131 C HA -0.101 4.370 4.460 0.018 0.000 0.276 131 C C 2.536 177.531 174.990 0.009 0.000 1.248 131 C CA 1.131 60.188 59.018 0.066 0.000 1.742 131 C CB -1.597 26.217 27.740 0.124 0.000 2.017 131 C HN 0.666 nan 8.230 nan 0.000 0.481 132 L N 1.955 123.156 121.223 -0.036 0.000 1.989 132 L HA -0.117 4.234 4.340 0.018 0.000 0.211 132 L C 2.273 179.064 176.870 -0.131 0.000 1.071 132 L CA 2.179 56.958 54.840 -0.102 0.000 0.749 132 L CB -0.678 41.261 42.059 -0.200 0.000 0.890 132 L HN 0.543 nan 8.230 nan 0.000 0.431 133 I N -4.251 116.206 120.570 -0.188 0.000 3.059 133 I HA -0.063 4.118 4.170 0.018 0.000 0.270 133 I C 1.844 177.928 176.117 -0.055 0.000 1.238 133 I CA 0.837 62.058 61.300 -0.132 0.000 1.478 133 I CB -0.518 37.392 38.000 -0.149 0.000 1.097 133 I HN 0.289 nan 8.210 nan 0.000 0.455 134 E N 2.035 122.218 120.200 -0.028 0.000 2.152 134 E HA 0.047 4.408 4.350 0.018 0.000 0.192 134 E C 1.284 177.883 176.600 -0.001 0.000 0.983 134 E CA 0.623 57.025 56.400 0.003 0.000 0.818 134 E CB -0.117 29.597 29.700 0.023 0.000 0.758 134 E HN 0.715 nan 8.360 nan 0.000 0.467 135 G N 1.979 110.773 108.800 -0.010 0.000 2.359 135 G HA2 -0.307 3.664 3.960 0.018 0.000 0.298 135 G HA3 -0.307 3.664 3.960 0.018 0.000 0.298 135 G C 0.203 175.103 174.900 -0.001 0.000 1.030 135 G CA 0.743 45.839 45.100 -0.008 0.000 1.149 135 G HN 0.240 nan 8.290 nan 0.000 0.512 136 K N -0.438 119.962 120.400 0.001 0.000 2.564 136 K HA 0.424 4.755 4.320 0.018 0.000 0.201 136 K C 1.609 178.209 176.600 -0.001 0.000 1.086 136 K CA -0.091 56.195 56.287 -0.002 0.000 1.062 136 K CB 1.019 33.515 32.500 -0.007 0.000 0.849 136 K HN 1.353 nan 8.250 nan 0.000 0.529 137 G N 2.606 111.409 108.800 0.005 0.000 2.203 137 G HA2 -0.344 3.627 3.960 0.018 0.000 0.263 137 G HA3 -0.344 3.627 3.960 0.018 0.000 0.263 137 G C -0.176 174.730 174.900 0.010 0.000 1.012 137 G CA 0.645 45.750 45.100 0.008 0.000 0.749 137 G HN 0.497 nan 8.290 nan 0.000 0.512 138 E N 0.141 120.351 120.200 0.016 0.000 2.316 138 E HA 0.417 4.778 4.350 0.018 0.000 0.275 138 E C 1.309 177.934 176.600 0.041 0.000 1.029 138 E CA -0.379 56.031 56.400 0.016 0.000 0.871 138 E CB 0.287 29.997 29.700 0.018 0.000 1.022 138 E HN 0.638 nan 8.360 nan 0.000 0.418 139 C N 5.515 124.821 119.300 0.010 0.000 2.539 139 C HA 0.320 4.791 4.460 0.018 0.000 0.392 139 C C 1.820 176.828 174.990 0.030 0.000 1.269 139 C CA -0.804 58.217 59.018 0.005 0.000 2.250 139 C CB -0.286 27.390 27.740 -0.107 0.000 2.584 139 C HN 1.085 nan 8.230 nan 0.000 0.589 140 W N 1.760 123.092 121.300 0.053 0.000 2.364 140 W HA -0.113 4.557 4.660 0.018 0.000 0.281 140 W C 1.305 177.878 176.519 0.091 0.000 1.219 140 W CA 1.342 58.737 57.345 0.084 0.000 1.220 140 W CB -1.062 28.463 29.460 0.108 0.000 1.127 140 W HN 0.805 nan 8.180 nan 0.000 0.556 141 Q N 1.050 120.477 119.800 -0.623 0.000 2.172 141 Q HA -0.137 4.214 4.340 0.018 0.000 0.200 141 Q C 1.772 177.657 176.000 -0.193 0.000 0.964 141 Q CA 2.085 57.545 55.803 -0.571 0.000 0.855 141 Q CB -0.414 27.845 28.738 -0.798 0.000 0.918 141 Q HN 0.127 nan 8.270 nan 0.000 0.444 142 D N 0.237 120.553 120.400 -0.139 0.000 2.117 142 D HA -0.141 4.510 4.640 0.018 0.000 0.198 142 D C 1.673 177.974 176.300 0.002 0.000 0.982 142 D CA 1.040 55.000 54.000 -0.066 0.000 0.828 142 D CB -0.076 40.689 40.800 -0.058 0.000 0.967 142 D HN 0.039 nan 8.370 nan 0.000 0.464 143 K N 1.470 121.904 120.400 0.057 0.000 2.009 143 K HA -0.155 4.176 4.320 0.018 0.000 0.210 143 K C 1.775 178.474 176.600 0.166 0.000 1.049 143 K CA 1.421 57.776 56.287 0.114 0.000 0.929 143 K CB -0.174 32.432 32.500 0.177 0.000 0.714 143 K HN 0.104 nan 8.250 nan 0.000 0.440 144 E N -0.226 120.120 120.200 0.243 0.000 2.110 144 E HA -0.187 4.174 4.350 0.018 0.000 0.193 144 E C 2.252 178.942 176.600 0.150 0.000 0.988 144 E CA 0.876 57.474 56.400 0.329 0.000 0.804 144 E CB -0.118 29.845 29.700 0.439 0.000 0.745 144 E HN 0.295 nan 8.360 nan 0.000 0.458 145 R N 1.169 121.698 120.500 0.048 0.000 2.081 145 R HA -0.187 4.164 4.340 0.018 0.000 0.235 145 R C 2.410 178.714 176.300 0.007 0.000 1.131 145 R CA 1.628 57.718 56.100 -0.016 0.000 0.960 145 R CB -0.041 30.231 30.300 -0.046 0.000 0.856 145 R HN 0.138 nan 8.270 nan 0.000 0.436 146 Q N 0.174 119.989 119.800 0.026 0.000 2.079 146 Q HA -0.180 4.171 4.340 0.018 0.000 0.200 146 Q C 2.047 178.075 176.000 0.047 0.000 0.974 146 Q CA 1.383 57.197 55.803 0.019 0.000 0.840 146 Q CB -0.055 28.686 28.738 0.005 0.000 0.898 146 Q HN 0.305 nan 8.270 nan 0.000 0.430 147 L N 0.942 122.226 121.223 0.102 0.000 2.017 147 L HA -0.144 4.207 4.340 0.018 0.000 0.208 147 L C 2.230 179.194 176.870 0.156 0.000 1.073 147 L CA 1.763 56.688 54.840 0.142 0.000 0.745 147 L CB -0.430 41.772 42.059 0.239 0.000 0.894 147 L HN 0.126 nan 8.230 nan 0.000 0.432 148 R N -0.608 119.975 120.500 0.138 0.000 2.105 148 R HA -0.136 4.215 4.340 0.018 0.000 0.239 148 R C 2.157 178.476 176.300 0.030 0.000 1.135 148 R CA 1.313 57.445 56.100 0.053 0.000 0.967 148 R CB -0.627 29.601 30.300 -0.120 0.000 0.861 148 R HN 0.535 nan 8.270 nan 0.000 0.442 149 A N 0.982 123.813 122.820 0.017 0.000 1.968 149 A HA -0.102 4.229 4.320 0.018 0.000 0.217 149 A C 1.929 179.524 177.584 0.019 0.000 1.169 149 A CA 0.939 52.981 52.037 0.007 0.000 0.638 149 A CB -0.149 18.848 19.000 -0.005 0.000 0.812 149 A HN 0.206 nan 8.150 nan 0.000 0.446 150 R N -0.814 119.704 120.500 0.031 0.000 2.276 150 R HA 0.139 4.490 4.340 0.018 0.000 0.196 150 R C -0.318 176.006 176.300 0.039 0.000 0.961 150 R CA 0.003 56.123 56.100 0.034 0.000 1.024 150 R CB 0.093 30.414 30.300 0.035 0.000 0.940 150 R HN 0.254 nan 8.270 nan 0.000 0.480 151 V N 3.108 123.051 119.914 0.048 0.000 2.381 151 V HA 0.008 4.139 4.120 0.018 0.000 0.257 151 V C 0.831 176.945 176.094 0.034 0.000 1.057 151 V CA 0.446 62.773 62.300 0.045 0.000 1.013 151 V CB 0.922 32.791 31.823 0.077 0.000 1.069 151 V HN 0.122 nan 8.190 nan 0.000 0.484 152 K N 4.925 125.340 120.400 0.024 0.000 2.361 152 K HA 0.140 4.471 4.320 0.018 0.000 0.196 152 K C 0.699 177.308 176.600 0.015 0.000 1.039 152 K CA 0.426 56.724 56.287 0.019 0.000 1.001 152 K CB 0.142 32.654 32.500 0.018 0.000 0.795 152 K HN 0.806 nan 8.250 nan 0.000 0.495 153 R N -1.916 118.592 120.500 0.014 0.000 2.687 153 R HA 0.388 4.739 4.340 0.018 0.000 0.265 153 R C -1.563 174.740 176.300 0.006 0.000 1.048 153 R CA -0.738 55.368 56.100 0.009 0.000 0.884 153 R CB 0.971 31.273 30.300 0.003 0.000 1.258 153 R HN -0.234 nan 8.270 nan 0.000 0.469 154 V N 3.434 123.352 119.914 0.006 0.000 2.380 154 V HA 0.410 4.541 4.120 0.018 0.000 0.286 154 V C -0.339 175.751 176.094 -0.007 0.000 1.015 154 V CA -0.575 61.726 62.300 0.002 0.000 0.834 154 V CB 1.199 33.033 31.823 0.018 0.000 1.009 154 V HN 0.530 nan 8.190 nan 0.000 0.428 155 L N 6.017 127.229 121.223 -0.017 0.000 2.322 155 L HA 0.682 5.033 4.340 0.018 0.000 0.269 155 L C -2.546 174.305 176.870 -0.030 0.000 1.012 155 L CA -2.177 52.650 54.840 -0.022 0.000 0.815 155 L CB 2.282 44.328 42.059 -0.021 0.000 1.295 155 L HN 0.346 nan 8.230 nan 0.000 0.438 156 P HA 0.448 nan 4.420 nan 0.000 0.277 156 P C -1.098 176.186 177.300 -0.025 0.000 1.240 156 P CA -0.259 62.813 63.100 -0.048 0.000 0.798 156 P CB 1.326 32.986 31.700 -0.067 0.000 0.979 157 I N 0.872 121.443 120.570 0.002 0.000 2.842 157 I HA 0.433 4.614 4.170 0.018 0.000 0.297 157 I C -1.966 174.215 176.117 0.105 0.000 1.380 157 I CA -0.646 60.667 61.300 0.021 0.000 1.018 157 I CB 2.538 40.527 38.000 -0.019 0.000 1.311 157 I HN 0.168 nan 8.210 nan 0.000 0.439 158 D N 5.336 125.772 120.400 0.060 0.000 2.476 158 D HA 0.247 4.898 4.640 0.018 0.000 0.251 158 D C 0.664 176.914 176.300 -0.084 0.000 1.291 158 D CA -0.395 53.633 54.000 0.047 0.000 0.939 158 D CB 1.918 42.806 40.800 0.146 0.000 1.221 158 D HN 0.352 nan 8.370 nan 0.000 0.567 159 V N 2.155 121.935 119.914 -0.223 0.000 3.026 159 V HA -0.090 4.041 4.120 0.018 0.000 0.265 159 V C 1.373 177.403 176.094 -0.108 0.000 1.121 159 V CA 1.105 63.276 62.300 -0.215 0.000 1.142 159 V CB -0.774 30.857 31.823 -0.320 0.000 0.730 159 V HN 0.525 nan 8.190 nan 0.000 0.503 160 H N -0.163 118.929 119.070 0.038 0.000 2.547 160 H HA 0.285 4.850 4.556 0.015 0.000 0.266 160 H C 0.674 175.974 175.328 -0.047 0.000 0.988 160 H CA 0.252 56.358 56.048 0.096 0.000 1.147 160 H CB 0.161 29.939 29.762 0.027 0.000 1.365 160 H HN 0.531 nan 8.280 nan 0.000 0.589 161 Q N 0.489 120.233 119.800 -0.094 0.000 2.230 161 Q HA 0.159 4.510 4.340 0.018 0.000 0.248 161 Q C -1.664 173.972 176.000 -0.607 0.000 0.915 161 Q CA -2.118 53.544 55.803 -0.234 0.000 0.900 161 Q CB 1.124 29.800 28.738 -0.104 0.000 1.229 161 Q HN 0.060 nan 8.270 nan 0.000 0.439 162 P HA -0.123 nan 4.420 nan 0.000 0.221 162 P C -0.353 176.803 177.300 -0.240 0.000 1.145 162 P CA 1.393 64.206 63.100 -0.480 0.000 0.795 162 P CB 0.421 32.010 31.700 -0.187 0.000 0.775 163 Q N -1.343 118.352 119.800 -0.176 0.000 2.674 163 Q HA 0.198 4.548 4.340 0.018 0.000 0.249 163 Q C -2.097 173.853 176.000 -0.082 0.000 1.011 163 Q CA -1.801 53.948 55.803 -0.090 0.000 0.734 163 Q CB 1.288 29.991 28.738 -0.058 0.000 1.201 163 Q HN 0.085 nan 8.270 nan 0.000 0.498 164 P HA -0.191 nan 4.420 nan 0.000 0.217 164 P C 0.578 177.857 177.300 -0.034 0.000 1.148 164 P CA 1.296 64.364 63.100 -0.054 0.000 0.828 164 P CB 0.317 31.993 31.700 -0.040 0.000 0.783 165 L N -2.823 118.381 121.223 -0.031 0.000 2.628 165 L HA 0.328 4.679 4.340 0.018 0.000 0.229 165 L C 1.258 178.115 176.870 -0.021 0.000 1.137 165 L CA -0.005 54.821 54.840 -0.024 0.000 0.909 165 L CB -0.782 41.264 42.059 -0.022 0.000 1.137 165 L HN 0.103 nan 8.230 nan 0.000 0.470 166 G N 0.599 109.384 108.800 -0.024 0.000 2.615 166 G HA2 -0.062 3.909 3.960 0.018 0.000 0.218 166 G HA3 -0.062 3.909 3.960 0.018 0.000 0.218 166 G C -0.546 174.341 174.900 -0.021 0.000 1.339 166 G CA -0.374 44.713 45.100 -0.021 0.000 0.884 166 G HN 0.399 nan 8.290 nan 0.000 0.559 167 A N -1.005 121.805 122.820 -0.017 0.000 2.340 167 A HA 0.885 5.216 4.320 0.018 0.000 0.331 167 A C 1.559 179.136 177.584 -0.012 0.000 1.140 167 A CA 1.162 53.190 52.037 -0.015 0.000 0.801 167 A CB 1.029 20.021 19.000 -0.014 0.000 1.234 167 A HN 2.909 nan 8.150 nan 0.000 0.469 168 G N 1.257 110.051 108.800 -0.010 0.000 2.296 168 G HA2 -0.168 3.803 3.960 0.018 0.000 0.282 168 G HA3 -0.168 3.803 3.960 0.018 0.000 0.282 168 G C 0.627 175.522 174.900 -0.008 0.000 1.014 168 G CA 1.077 46.173 45.100 -0.008 0.000 0.812 168 G HN 2.120 nan 8.290 nan 0.000 0.508 169 S N -0.430 115.264 115.700 -0.009 0.000 2.589 169 S HA 0.560 5.041 4.470 0.018 0.000 0.265 169 S C -0.055 174.541 174.600 -0.007 0.000 1.342 169 S CA -0.245 57.949 58.200 -0.010 0.000 1.005 169 S CB 1.399 64.591 63.200 -0.013 0.000 0.909 169 S HN 0.078 nan 8.310 nan 0.000 0.555 170 P HA 0.058 nan 4.420 nan 0.000 0.202 170 P C 0.286 177.585 177.300 -0.002 0.000 1.149 170 P CA 1.416 64.514 63.100 -0.003 0.000 0.931 170 P CB -0.807 30.891 31.700 -0.003 0.000 0.762 171 A N 0.319 123.137 122.820 -0.003 0.000 2.142 171 A HA -0.129 4.202 4.320 0.018 0.000 0.324 171 A C -2.008 175.578 177.584 0.003 0.000 0.809 171 A CA -0.164 51.871 52.037 -0.003 0.000 1.411 171 A CB -1.850 17.144 19.000 -0.009 0.000 0.644 171 A HN 0.178 nan 8.150 nan 0.000 0.258 172 P HA 0.358 nan 4.420 nan 0.000 0.267 172 P C -0.478 176.831 177.300 0.015 0.000 1.209 172 P CA 0.335 63.444 63.100 0.016 0.000 0.763 172 P CB 0.479 32.195 31.700 0.026 0.000 0.816 173 L N 5.428 126.659 121.223 0.013 0.000 2.381 173 L HA 0.577 4.928 4.340 0.018 0.000 0.268 173 L C -1.731 175.147 176.870 0.014 0.000 0.997 173 L CA -1.913 52.934 54.840 0.011 0.000 0.818 173 L CB 1.924 43.986 42.059 0.004 0.000 1.310 173 L HN 0.309 nan 8.230 nan 0.000 0.416 174 P HA 0.432 nan 4.420 nan 0.000 0.279 174 P C -0.933 176.385 177.300 0.030 0.000 1.252 174 P CA -0.513 62.597 63.100 0.016 0.000 0.811 174 P CB 1.514 33.220 31.700 0.011 0.000 1.035 175 A N 1.370 124.206 122.820 0.026 0.000 2.351 175 A HA 0.143 4.473 4.320 0.018 0.000 0.257 175 A C 0.980 178.604 177.584 0.066 0.000 1.087 175 A CA -0.305 51.754 52.037 0.037 0.000 0.798 175 A CB -0.038 18.964 19.000 0.002 0.000 1.033 175 A HN 0.575 nan 8.150 nan 0.000 0.488 176 D N 0.224 120.696 120.400 0.120 0.000 2.234 176 D HA 0.248 4.899 4.640 0.018 0.000 0.205 176 D C 0.649 177.067 176.300 0.197 0.000 0.962 176 D CA 1.833 55.951 54.000 0.198 0.000 0.855 176 D CB 0.178 41.181 40.800 0.338 0.000 0.951 176 D HN 0.709 nan 8.370 nan 0.000 0.500 177 A N -0.112 122.742 122.820 0.056 0.000 2.606 177 A HA 0.671 5.001 4.320 0.018 0.000 0.293 177 A C -1.478 176.040 177.584 -0.111 0.000 1.082 177 A CA -0.604 51.422 52.037 -0.019 0.000 0.685 177 A CB 1.301 20.210 19.000 -0.151 0.000 1.284 177 A HN 0.035 nan 8.150 nan 0.000 0.408 178 L N 0.901 122.091 121.223 -0.055 0.000 2.370 178 L HA 0.769 5.120 4.340 0.018 0.000 0.266 178 L C -1.061 175.751 176.870 -0.097 0.000 1.002 178 L CA -1.085 53.709 54.840 -0.077 0.000 0.818 178 L CB 2.127 44.170 42.059 -0.027 0.000 1.325 178 L HN 0.471 nan 8.230 nan 0.000 0.418 179 V N 1.223 121.066 119.914 -0.119 0.000 2.638 179 V HA 0.601 4.732 4.120 0.018 0.000 0.306 179 V C -0.647 175.368 176.094 -0.131 0.000 1.052 179 V CA -0.378 61.851 62.300 -0.119 0.000 0.885 179 V CB 2.118 33.873 31.823 -0.114 0.000 0.999 179 V HN 0.769 nan 8.190 nan 0.000 0.424 180 S N 3.167 118.783 115.700 -0.140 0.000 2.649 180 S HA 0.815 5.296 4.470 0.018 0.000 0.274 180 S C -0.905 173.592 174.600 -0.171 0.000 1.176 180 S CA 0.106 58.220 58.200 -0.144 0.000 0.988 180 S CB 1.348 64.469 63.200 -0.133 0.000 1.071 180 S HN 1.304 nan 8.310 nan 0.000 0.478 181 A N 3.101 125.828 122.820 -0.155 0.000 2.343 181 A HA 0.805 5.136 4.320 0.018 0.000 0.316 181 A C -0.134 177.418 177.584 -0.053 0.000 1.104 181 A CA -0.613 51.293 52.037 -0.218 0.000 0.768 181 A CB -0.110 18.839 19.000 -0.085 0.000 1.213 181 A HN 1.435 nan 8.150 nan 0.000 0.456 182 F N 0.339 120.290 119.950 0.002 0.000 3.090 182 F HA -0.307 4.230 4.527 0.017 0.000 0.282 182 F C 1.421 177.233 175.800 0.021 0.000 0.923 182 F CA 0.855 58.870 58.000 0.024 0.000 0.977 182 F CB -1.684 37.359 39.000 0.071 0.000 0.954 182 F HN 0.715 nan 8.300 nan 0.000 0.695 183 C N -0.315 119.029 119.300 0.073 0.000 2.877 183 C HA 0.197 4.668 4.460 0.018 0.000 0.273 183 C C 2.590 177.584 174.990 0.006 0.000 1.717 183 C CA 0.786 59.808 59.018 0.006 0.000 1.786 183 C CB -1.033 26.657 27.740 -0.083 0.000 1.687 183 C HN 0.501 nan 8.230 nan 0.000 0.748 184 L N 2.341 123.526 121.223 -0.064 0.000 2.030 184 L HA -0.214 4.137 4.340 0.018 0.000 0.222 184 L C 2.789 179.745 176.870 0.143 0.000 1.082 184 L CA 2.661 57.411 54.840 -0.150 0.000 0.785 184 L CB -1.103 40.645 42.059 -0.520 0.000 0.895 184 L HN 0.657 nan 8.230 nan 0.000 0.439 185 E N 0.808 121.271 120.200 0.439 0.000 2.347 185 E HA -0.140 4.221 4.350 0.018 0.000 0.196 185 E C 1.793 178.615 176.600 0.370 0.000 1.008 185 E CA 1.241 57.976 56.400 0.558 0.000 0.852 185 E CB -0.039 29.977 29.700 0.526 0.000 0.783 185 E HN 0.455 nan 8.360 nan 0.000 0.505 186 A N 1.277 124.289 122.820 0.320 0.000 2.251 186 A HA 0.169 4.500 4.320 0.018 0.000 0.209 186 A C 1.890 179.711 177.584 0.395 0.000 1.187 186 A CA 0.708 52.981 52.037 0.393 0.000 0.823 186 A CB 0.010 19.258 19.000 0.414 0.000 0.846 186 A HN 0.277 nan 8.150 nan 0.000 0.486 187 V N -4.483 115.578 119.914 0.245 0.000 3.398 187 V HA 0.358 4.489 4.120 0.018 0.000 0.298 187 V C 0.068 176.335 176.094 0.287 0.000 1.496 187 V CA 0.073 62.487 62.300 0.190 0.000 1.044 187 V CB -0.014 31.743 31.823 -0.110 0.000 0.880 187 V HN 0.116 nan 8.190 nan 0.000 0.443 188 S N 2.732 118.606 115.700 0.291 0.000 2.433 188 S HA 0.555 5.036 4.470 0.018 0.000 0.310 188 S C -1.840 172.882 174.600 0.202 0.000 1.097 188 S CA -0.616 57.760 58.200 0.294 0.000 1.103 188 S CB 1.843 65.256 63.200 0.355 0.000 0.992 188 S HN 0.263 nan 8.310 nan 0.000 0.469 189 P HA -0.086 nan 4.420 nan 0.000 0.213 189 P C -0.160 177.191 177.300 0.085 0.000 1.170 189 P CA 1.195 64.344 63.100 0.082 0.000 0.898 189 P CB 0.014 31.728 31.700 0.025 0.000 0.787 190 D N -2.668 117.777 120.400 0.075 0.000 2.467 190 D HA 0.255 4.905 4.640 0.018 0.000 0.245 190 D C 0.641 176.997 176.300 0.093 0.000 1.038 190 D CA -0.809 53.231 54.000 0.066 0.000 1.038 190 D CB 0.263 41.088 40.800 0.041 0.000 1.278 190 D HN -0.224 nan 8.370 nan 0.000 0.564 191 L N 0.481 121.736 121.223 0.055 0.000 2.275 191 L HA 0.097 4.448 4.340 0.018 0.000 0.215 191 L C 1.963 178.894 176.870 0.103 0.000 1.119 191 L CA 1.749 56.617 54.840 0.047 0.000 0.790 191 L CB -0.967 41.074 42.059 -0.030 0.000 0.919 191 L HN 0.668 nan 8.230 nan 0.000 0.443 192 A N -1.779 121.085 122.820 0.073 0.000 1.930 192 A HA -0.165 4.166 4.320 0.018 0.000 0.217 192 A C 2.500 180.135 177.584 0.083 0.000 1.175 192 A CA 1.588 53.663 52.037 0.064 0.000 0.627 192 A CB -0.858 18.164 19.000 0.036 0.000 0.815 192 A HN 0.479 nan 8.150 nan 0.000 0.443 193 S N -1.494 114.267 115.700 0.102 0.000 2.368 193 S HA -0.141 4.340 4.470 0.018 0.000 0.224 193 S C 1.735 176.438 174.600 0.172 0.000 1.029 193 S CA 1.430 59.697 58.200 0.112 0.000 0.988 193 S CB -0.521 62.731 63.200 0.087 0.000 0.838 193 S HN 0.565 nan 8.310 nan 0.000 0.462 194 F N 2.157 122.140 119.950 0.054 0.000 2.095 194 F HA -0.174 4.364 4.527 0.018 0.000 0.298 194 F C 2.522 178.320 175.800 -0.004 0.000 1.104 194 F CA 2.304 60.329 58.000 0.041 0.000 1.232 194 F CB -0.607 38.413 39.000 0.033 0.000 0.987 194 F HN 0.267 nan 8.300 nan 0.000 0.475 195 Q N 0.675 120.631 119.800 0.260 0.000 2.050 195 Q HA -0.190 4.161 4.340 0.018 0.000 0.202 195 Q C 2.360 178.324 176.000 -0.059 0.000 0.980 195 Q CA 1.875 57.747 55.803 0.115 0.000 0.840 195 Q CB -0.377 28.421 28.738 0.100 0.000 0.898 195 Q HN 0.351 nan 8.270 nan 0.000 0.424 196 R N -0.729 119.716 120.500 -0.093 0.000 2.081 196 R HA -0.080 4.271 4.340 0.018 0.000 0.235 196 R C 2.194 178.145 176.300 -0.580 0.000 1.131 196 R CA 1.135 57.050 56.100 -0.308 0.000 0.960 196 R CB -0.462 29.729 30.300 -0.182 0.000 0.856 196 R HN 0.375 nan 8.270 nan 0.000 0.436 197 A N 1.044 123.704 122.820 -0.267 0.000 1.908 197 A HA -0.185 4.146 4.320 0.018 0.000 0.218 197 A C 2.018 179.458 177.584 -0.241 0.000 1.181 197 A CA 1.166 53.079 52.037 -0.207 0.000 0.627 197 A CB -0.481 18.399 19.000 -0.200 0.000 0.818 197 A HN 0.265 nan 8.150 nan 0.000 0.445 198 L N 0.029 121.087 121.223 -0.275 0.000 2.093 198 L HA -0.127 4.224 4.340 0.018 0.000 0.208 198 L C 1.443 178.270 176.870 -0.072 0.000 1.085 198 L CA 2.330 57.061 54.840 -0.183 0.000 0.755 198 L CB -0.638 41.322 42.059 -0.164 0.000 0.904 198 L HN 0.336 nan 8.230 nan 0.000 0.435 199 D N -1.516 118.804 120.400 -0.134 0.000 2.183 199 D HA -0.156 4.495 4.640 0.018 0.000 0.203 199 D C 1.954 178.249 176.300 -0.008 0.000 0.969 199 D CA 1.363 55.314 54.000 -0.081 0.000 0.842 199 D CB -0.135 40.593 40.800 -0.121 0.000 0.957 199 D HN 0.587 nan 8.370 nan 0.000 0.484 200 H N 0.673 119.731 119.070 -0.020 0.000 2.326 200 H HA -0.016 4.551 4.556 0.019 0.000 0.301 200 H C 2.425 177.734 175.328 -0.032 0.000 1.081 200 H CA 1.023 57.055 56.048 -0.026 0.000 1.334 200 H CB 0.025 29.766 29.762 -0.034 0.000 1.385 200 H HN 0.187 nan 8.280 nan 0.000 0.504 201 I N -1.068 119.550 120.570 0.079 0.000 2.546 201 I HA -0.117 4.064 4.170 0.018 0.000 0.255 201 I C 1.698 177.842 176.117 0.045 0.000 1.163 201 I CA 1.251 62.568 61.300 0.029 0.000 1.457 201 I CB -0.375 37.613 38.000 -0.020 0.000 1.092 201 I HN 0.024 nan 8.210 nan 0.000 0.434 202 T N 1.313 115.907 114.554 0.066 0.000 2.881 202 T HA -0.132 4.229 4.350 0.018 0.000 0.270 202 T C 1.870 176.573 174.700 0.004 0.000 1.068 202 T CA 2.058 64.198 62.100 0.066 0.000 1.131 202 T CB -0.597 68.294 68.868 0.038 0.000 0.871 202 T HN 0.717 nan 8.240 nan 0.000 0.479 203 T N 0.076 114.639 114.554 0.016 0.000 3.163 203 T HA 0.165 4.525 4.350 0.018 0.000 0.260 203 T C 1.591 176.292 174.700 0.002 0.000 1.156 203 T CA 0.391 62.493 62.100 0.003 0.000 1.072 203 T CB -0.463 68.417 68.868 0.019 0.000 0.937 203 T HN 0.344 nan 8.240 nan 0.000 0.528 204 L N -0.466 120.762 121.223 0.008 0.000 2.585 204 L HA 0.462 4.813 4.340 0.018 0.000 0.226 204 L C 0.456 177.331 176.870 0.008 0.000 1.113 204 L CA -0.291 54.551 54.840 0.005 0.000 0.876 204 L CB 0.115 42.175 42.059 0.001 0.000 1.072 204 L HN 0.262 nan 8.230 nan 0.000 0.468 205 L N 1.234 122.464 121.223 0.013 0.000 2.309 205 L HA 0.379 4.730 4.340 0.018 0.000 0.282 205 L C 0.499 177.368 176.870 -0.002 0.000 1.036 205 L CA -0.429 54.424 54.840 0.021 0.000 0.806 205 L CB 1.103 43.196 42.059 0.056 0.000 1.220 205 L HN 0.151 nan 8.230 nan 0.000 0.429 206 R N 4.063 124.570 120.500 0.011 0.000 2.679 206 R HA 0.499 4.849 4.340 0.018 0.000 0.269 206 R C -2.431 173.852 176.300 -0.028 0.000 1.076 206 R CA -1.451 54.648 56.100 -0.002 0.000 1.160 206 R CB -0.481 29.831 30.300 0.020 0.000 1.054 206 R HN 0.416 nan 8.270 nan 0.000 0.507 207 P HA 0.058 nan 4.420 nan 0.000 0.268 207 P C 0.341 177.607 177.300 -0.057 0.000 1.204 207 P CA 1.148 64.208 63.100 -0.067 0.000 0.768 207 P CB 1.008 32.674 31.700 -0.056 0.000 0.842 208 G N 1.686 110.432 108.800 -0.090 0.000 2.225 208 G HA2 -0.180 3.791 3.960 0.018 0.000 0.254 208 G HA3 -0.180 3.791 3.960 0.018 0.000 0.254 208 G C 0.682 175.483 174.900 -0.165 0.000 0.988 208 G CA -0.119 44.920 45.100 -0.101 0.000 0.625 208 G HN 0.885 nan 8.290 nan 0.000 0.527 209 G N -0.398 108.345 108.800 -0.095 0.000 2.667 209 G HA2 0.507 4.478 3.960 0.018 0.000 0.250 209 G HA3 0.507 4.478 3.960 0.018 0.000 0.250 209 G C -0.252 174.571 174.900 -0.128 0.000 1.212 209 G CA -0.125 44.954 45.100 -0.034 0.000 0.874 209 G HN 0.484 nan 8.290 nan 0.000 0.561 210 H N -0.848 118.346 119.070 0.206 0.000 2.573 210 H HA 0.483 5.050 4.556 0.018 0.000 0.351 210 H C -0.910 174.514 175.328 0.161 0.000 1.163 210 H CA -0.529 55.669 56.048 0.250 0.000 1.205 210 H CB 2.307 32.268 29.762 0.331 0.000 1.605 210 H HN 0.334 nan 8.280 nan 0.000 0.525 211 L N 2.674 124.047 121.223 0.249 0.000 2.381 211 L HA 0.364 4.715 4.340 0.018 0.000 0.274 211 L C -1.524 175.323 176.870 -0.037 0.000 0.988 211 L CA -0.446 54.415 54.840 0.034 0.000 0.824 211 L CB 1.164 43.131 42.059 -0.153 0.000 1.263 211 L HN 0.449 nan 8.230 nan 0.000 0.410 212 L N 6.248 127.403 121.223 -0.113 0.000 2.295 212 L HA 0.494 4.845 4.340 0.018 0.000 0.281 212 L C -1.057 175.687 176.870 -0.210 0.000 1.018 212 L CA -0.603 54.111 54.840 -0.210 0.000 0.841 212 L CB 1.540 43.498 42.059 -0.168 0.000 1.218 212 L HN 0.514 nan 8.230 nan 0.000 0.424 213 L N 5.233 126.284 121.223 -0.286 0.000 2.333 213 L HA 0.637 4.988 4.340 0.018 0.000 0.280 213 L C -0.613 176.106 176.870 -0.252 0.000 1.004 213 L CA -0.032 54.692 54.840 -0.193 0.000 0.820 213 L CB 1.627 43.647 42.059 -0.065 0.000 1.247 213 L HN 0.366 nan 8.230 nan 0.000 0.416 214 I N 3.830 124.177 120.570 -0.372 0.000 2.646 214 I HA 0.856 5.036 4.170 0.018 0.000 0.299 214 I C 0.236 175.634 176.117 -1.200 0.000 1.036 214 I CA -0.582 60.336 61.300 -0.637 0.000 1.074 214 I CB 2.122 39.889 38.000 -0.389 0.000 1.258 214 I HN 0.729 nan 8.210 nan 0.000 0.430 215 G N 2.846 110.598 108.800 -1.748 0.000 2.559 215 G HA2 0.655 4.626 3.960 0.018 0.000 0.291 215 G HA3 0.655 4.626 3.960 0.018 0.000 0.291 215 G C -1.881 172.716 174.900 -0.505 0.000 1.424 215 G CA -0.552 43.763 45.100 -1.309 0.000 0.786 215 G HN 0.747 nan 8.290 nan 0.000 0.485 216 A N -0.288 122.638 122.820 0.177 0.000 2.327 216 A HA 0.782 5.113 4.320 0.018 0.000 0.283 216 A C -0.228 177.551 177.584 0.324 0.000 1.127 216 A CA -0.319 51.905 52.037 0.311 0.000 0.810 216 A CB 0.481 19.648 19.000 0.278 0.000 1.066 216 A HN 0.671 nan 8.150 nan 0.000 0.492 217 L N 1.934 123.305 121.223 0.247 0.000 2.307 217 L HA 0.402 4.752 4.340 0.018 0.000 0.284 217 L C -0.038 176.881 176.870 0.082 0.000 1.023 217 L CA -0.540 54.411 54.840 0.185 0.000 0.810 217 L CB 1.290 43.454 42.059 0.174 0.000 1.231 217 L HN 0.880 nan 8.230 nan 0.000 0.423 218 E N 0.950 121.180 120.200 0.049 0.000 2.297 218 E HA -0.247 4.114 4.350 0.018 0.000 0.228 218 E C -0.259 176.350 176.600 0.015 0.000 1.213 218 E CA 0.735 57.147 56.400 0.021 0.000 0.712 218 E CB -1.201 28.501 29.700 0.004 0.000 1.202 218 E HN 0.735 nan 8.360 nan 0.000 0.376 219 E N 0.297 120.519 120.200 0.036 0.000 2.183 219 E HA 0.406 4.767 4.350 0.018 0.000 0.271 219 E C 0.692 177.325 176.600 0.055 0.000 0.919 219 E CA 0.290 56.693 56.400 0.005 0.000 0.781 219 E CB 0.999 30.710 29.700 0.020 0.000 1.140 219 E HN 0.100 nan 8.360 nan 0.000 0.402 220 S N 4.111 119.834 115.700 0.038 0.000 2.554 220 S HA 0.210 4.691 4.470 0.018 0.000 0.227 220 S C -0.012 174.754 174.600 0.277 0.000 1.050 220 S CA -0.691 57.608 58.200 0.166 0.000 0.927 220 S CB 0.130 63.463 63.200 0.222 0.000 0.859 220 S HN 0.625 nan 8.310 nan 0.000 0.494 221 W N 0.559 121.939 121.300 0.133 0.000 3.248 221 W HA 0.687 5.356 4.660 0.016 0.000 0.311 221 W C -2.069 174.573 176.519 0.204 0.000 1.258 221 W CA -1.666 55.749 57.345 0.118 0.000 1.191 221 W CB 0.230 29.710 29.460 0.033 0.000 1.389 221 W HN 0.186 nan 8.180 nan 0.000 0.561 222 Y N 0.298 120.723 120.300 0.209 0.000 2.609 222 Y HA 0.767 5.328 4.550 0.018 0.000 0.336 222 Y C -1.877 174.178 175.900 0.259 0.000 1.129 222 Y CA -1.851 56.290 58.100 0.069 0.000 1.040 222 Y CB 1.211 39.670 38.460 -0.001 0.000 1.310 222 Y HN 0.381 nan 8.280 nan 0.000 0.460 223 L N 3.021 124.402 121.223 0.262 0.000 2.307 223 L HA 0.837 5.188 4.340 0.018 0.000 0.284 223 L C -0.045 176.873 176.870 0.080 0.000 1.023 223 L CA -1.153 53.748 54.840 0.102 0.000 0.810 223 L CB 2.001 44.153 42.059 0.154 0.000 1.231 223 L HN 0.950 nan 8.230 nan 0.000 0.423 224 A N 2.591 125.349 122.820 -0.104 0.000 3.201 224 A HA 0.676 5.007 4.320 0.018 0.000 0.312 224 A C 0.698 178.146 177.584 -0.227 0.000 1.011 224 A CA 0.169 52.056 52.037 -0.251 0.000 0.987 224 A CB -0.057 18.512 19.000 -0.718 0.000 1.060 224 A HN 1.036 nan 8.150 nan 0.000 0.505 225 G N 0.061 108.798 108.800 -0.104 0.000 2.833 225 G HA2 -0.077 3.894 3.960 0.018 0.000 0.260 225 G HA3 -0.077 3.894 3.960 0.018 0.000 0.260 225 G C 1.088 175.953 174.900 -0.058 0.000 1.412 225 G CA 0.877 45.934 45.100 -0.072 0.000 0.986 225 G HN 1.330 nan 8.290 nan 0.000 0.556 226 E N 0.412 120.577 120.200 -0.058 0.000 2.152 226 E HA 0.560 4.921 4.350 0.018 0.000 0.192 226 E C 1.945 178.506 176.600 -0.065 0.000 0.983 226 E CA 1.802 58.173 56.400 -0.048 0.000 0.818 226 E CB -0.588 29.091 29.700 -0.034 0.000 0.758 226 E HN 2.300 nan 8.360 nan 0.000 0.467 227 A N 0.405 123.170 122.820 -0.090 0.000 2.520 227 A HA 0.460 4.791 4.320 0.018 0.000 0.245 227 A C 0.656 178.162 177.584 -0.131 0.000 1.072 227 A CA 0.547 52.510 52.037 -0.123 0.000 0.761 227 A CB -0.009 18.890 19.000 -0.168 0.000 1.004 227 A HN 0.349 nan 8.150 nan 0.000 0.499 228 R N 3.137 123.564 120.500 -0.123 0.000 2.724 228 R HA 0.449 4.799 4.340 0.018 0.000 0.284 228 R C -1.365 174.873 176.300 -0.104 0.000 1.481 228 R CA -0.270 55.782 56.100 -0.080 0.000 1.652 228 R CB -0.517 29.719 30.300 -0.107 0.000 1.175 228 R HN 0.638 nan 8.270 nan 0.000 0.613 229 L N 1.960 123.029 121.223 -0.256 0.000 2.513 229 L HA 0.165 4.516 4.340 0.018 0.000 0.272 229 L C 0.276 177.113 176.870 -0.055 0.000 1.187 229 L CA 0.543 55.204 54.840 -0.298 0.000 0.895 229 L CB 1.082 42.730 42.059 -0.684 0.000 1.147 229 L HN 0.420 nan 8.230 nan 0.000 0.483 230 T N 3.351 117.923 114.554 0.029 0.000 2.780 230 T HA 0.466 4.827 4.350 0.018 0.000 0.294 230 T C 0.057 174.868 174.700 0.185 0.000 0.949 230 T CA -0.413 61.767 62.100 0.134 0.000 1.074 230 T CB 1.086 70.012 68.868 0.097 0.000 0.910 230 T HN 0.232 nan 8.240 nan 0.000 0.501 231 V N 3.404 123.459 119.914 0.236 0.000 2.815 231 V HA 0.491 4.622 4.120 0.018 0.000 0.314 231 V C -0.005 176.205 176.094 0.194 0.000 1.064 231 V CA -0.968 61.489 62.300 0.260 0.000 0.952 231 V CB 2.245 34.265 31.823 0.328 0.000 1.020 231 V HN 0.647 nan 8.190 nan 0.000 0.439 232 V N 6.211 126.236 119.914 0.184 0.000 2.432 232 V HA 0.448 4.579 4.120 0.018 0.000 0.271 232 V C -2.052 174.097 176.094 0.091 0.000 1.046 232 V CA -1.827 60.547 62.300 0.125 0.000 0.945 232 V CB 1.618 33.511 31.823 0.118 0.000 0.992 232 V HN 0.844 nan 8.190 nan 0.000 0.471 233 P HA 0.251 nan 4.420 nan 0.000 0.276 233 P C -0.760 176.521 177.300 -0.032 0.000 1.243 233 P CA 0.175 63.294 63.100 0.032 0.000 0.768 233 P CB 1.337 33.056 31.700 0.033 0.000 0.856 234 V N 0.961 120.840 119.914 -0.059 0.000 2.914 234 V HA 0.810 4.941 4.120 0.018 0.000 0.314 234 V C 0.032 176.051 176.094 -0.125 0.000 1.084 234 V CA -0.892 61.306 62.300 -0.171 0.000 0.963 234 V CB 1.673 33.264 31.823 -0.386 0.000 1.025 234 V HN 0.668 nan 8.190 nan 0.000 0.432 235 S N 0.963 116.566 115.700 -0.161 0.000 2.767 235 S HA 0.488 4.969 4.470 0.018 0.000 0.300 235 S C 0.816 175.304 174.600 -0.187 0.000 1.123 235 S CA 0.158 58.286 58.200 -0.120 0.000 0.992 235 S CB 1.670 64.817 63.200 -0.089 0.000 1.138 235 S HN 0.989 nan 8.310 nan 0.000 0.550 236 E N 0.609 120.733 120.200 -0.127 0.000 2.031 236 E HA -0.214 4.146 4.350 0.018 0.000 0.193 236 E C 1.728 178.228 176.600 -0.166 0.000 0.994 236 E CA 1.531 57.842 56.400 -0.150 0.000 0.800 236 E CB -0.298 29.375 29.700 -0.045 0.000 0.752 236 E HN 0.790 nan 8.360 nan 0.000 0.447 237 E N 0.228 120.361 120.200 -0.113 0.000 2.086 237 E HA -0.254 4.107 4.350 0.018 0.000 0.200 237 E C 2.085 178.609 176.600 -0.126 0.000 1.012 237 E CA 1.658 57.999 56.400 -0.098 0.000 0.812 237 E CB -0.060 29.598 29.700 -0.070 0.000 0.743 237 E HN 0.350 nan 8.360 nan 0.000 0.453 238 E N -0.108 119.993 120.200 -0.164 0.000 2.106 238 E HA -0.149 4.212 4.350 0.018 0.000 0.192 238 E C 2.129 178.588 176.600 -0.235 0.000 0.984 238 E CA 0.913 57.197 56.400 -0.193 0.000 0.806 238 E CB 0.163 29.720 29.700 -0.238 0.000 0.750 238 E HN 0.078 nan 8.360 nan 0.000 0.458 239 V N 1.032 120.752 119.914 -0.324 0.000 2.307 239 V HA -0.237 3.894 4.120 0.018 0.000 0.245 239 V C 2.399 178.380 176.094 -0.189 0.000 1.045 239 V CA 1.796 63.891 62.300 -0.341 0.000 1.024 239 V CB -0.461 30.922 31.823 -0.733 0.000 0.651 239 V HN 0.205 nan 8.190 nan 0.000 0.449 240 R N 0.321 120.716 120.500 -0.175 0.000 2.080 240 R HA -0.260 4.091 4.340 0.018 0.000 0.236 240 R C 2.383 178.645 176.300 -0.063 0.000 1.137 240 R CA 2.281 58.319 56.100 -0.104 0.000 0.943 240 R CB -0.359 29.891 30.300 -0.083 0.000 0.846 240 R HN 0.494 nan 8.270 nan 0.000 0.431 241 E N 0.508 120.670 120.200 -0.063 0.000 2.070 241 E HA -0.184 4.177 4.350 0.018 0.000 0.197 241 E C 1.664 178.260 176.600 -0.005 0.000 1.004 241 E CA 2.032 58.411 56.400 -0.035 0.000 0.805 241 E CB -0.367 29.306 29.700 -0.045 0.000 0.744 241 E HN 0.472 nan 8.360 nan 0.000 0.451 242 A N 0.217 123.040 122.820 0.005 0.000 1.930 242 A HA -0.095 4.236 4.320 0.018 0.000 0.217 242 A C 2.402 180.037 177.584 0.085 0.000 1.175 242 A CA 1.362 53.443 52.037 0.074 0.000 0.627 242 A CB -0.685 18.428 19.000 0.189 0.000 0.815 242 A HN 0.341 nan 8.150 nan 0.000 0.443 243 L N -0.642 120.610 121.223 0.049 0.000 2.046 243 L HA -0.166 4.185 4.340 0.018 0.000 0.208 243 L C 2.524 179.491 176.870 0.162 0.000 1.077 243 L CA 1.131 56.012 54.840 0.068 0.000 0.747 243 L CB -0.509 41.511 42.059 -0.066 0.000 0.896 243 L HN 0.248 nan 8.230 nan 0.000 0.432 244 V N -0.451 119.507 119.914 0.073 0.000 2.358 244 V HA -0.260 3.871 4.120 0.018 0.000 0.246 244 V C 2.536 178.658 176.094 0.046 0.000 1.047 244 V CA 1.569 63.903 62.300 0.056 0.000 1.035 244 V CB -0.549 31.282 31.823 0.015 0.000 0.658 244 V HN 0.356 nan 8.190 nan 0.000 0.452 245 R N -0.027 120.499 120.500 0.043 0.000 2.241 245 R HA -0.063 4.288 4.340 0.018 0.000 0.224 245 R C 2.079 178.396 176.300 0.028 0.000 1.101 245 R CA 1.227 57.343 56.100 0.027 0.000 0.995 245 R CB -0.163 30.153 30.300 0.027 0.000 0.870 245 R HN 0.444 nan 8.270 nan 0.000 0.463 246 S N -1.473 114.270 115.700 0.071 0.000 2.556 246 S HA 0.211 4.692 4.470 0.018 0.000 0.216 246 S C 0.722 175.264 174.600 -0.098 0.000 0.970 246 S CA 0.491 58.716 58.200 0.043 0.000 0.912 246 S CB 1.387 64.696 63.200 0.181 0.000 0.790 246 S HN 0.592 nan 8.310 nan 0.000 0.504 247 G N 0.795 109.549 108.800 -0.077 0.000 2.141 247 G HA2 -0.210 3.760 3.960 0.018 0.000 0.195 247 G HA3 -0.210 3.760 3.960 0.018 0.000 0.195 247 G C -0.374 174.372 174.900 -0.258 0.000 1.012 247 G CA -0.538 44.454 45.100 -0.181 0.000 0.696 247 G HN 0.439 nan 8.290 nan 0.000 0.508 248 Y N -0.322 119.946 120.300 -0.054 0.000 2.487 248 Y HA 0.673 5.234 4.550 0.017 0.000 0.337 248 Y C 0.549 176.401 175.900 -0.079 0.000 1.076 248 Y CA -0.931 57.127 58.100 -0.069 0.000 1.115 248 Y CB 1.604 40.026 38.460 -0.063 0.000 1.235 248 Y HN 0.104 nan 8.280 nan 0.000 0.468 249 K N 1.641 122.089 120.400 0.080 0.000 2.265 249 K HA 0.549 4.880 4.320 0.018 0.000 0.267 249 K C -1.557 175.007 176.600 -0.061 0.000 0.994 249 K CA -0.561 55.716 56.287 -0.017 0.000 0.860 249 K CB 0.914 33.376 32.500 -0.063 0.000 1.099 249 K HN 0.527 nan 8.250 nan 0.000 0.448 250 V N 6.435 126.303 119.914 -0.075 0.000 2.439 250 V HA 0.085 4.216 4.120 0.018 0.000 0.271 250 V C 1.242 177.220 176.094 -0.194 0.000 1.040 250 V CA -0.238 61.988 62.300 -0.122 0.000 1.002 250 V CB 0.789 32.563 31.823 -0.080 0.000 1.000 250 V HN 0.804 nan 8.190 nan 0.000 0.477 251 R N 2.372 122.659 120.500 -0.354 0.000 2.173 251 R HA 0.202 4.553 4.340 0.018 0.000 0.208 251 R C 0.065 176.195 176.300 -0.284 0.000 1.035 251 R CA 0.369 56.139 56.100 -0.550 0.000 1.004 251 R CB 0.104 29.540 30.300 -1.440 0.000 0.917 251 R HN 0.807 nan 8.270 nan 0.000 0.462 252 D N -0.808 119.542 120.400 -0.083 0.000 2.787 252 D HA 0.241 4.892 4.640 0.018 0.000 0.215 252 D C -2.020 174.360 176.300 0.134 0.000 1.246 252 D CA -0.524 53.554 54.000 0.131 0.000 0.798 252 D CB 1.185 42.223 40.800 0.397 0.000 1.649 252 D HN -0.165 nan 8.370 nan 0.000 0.507 253 L N 3.556 124.875 121.223 0.160 0.000 2.518 253 L HA 0.546 4.897 4.340 0.018 0.000 0.262 253 L C -1.241 175.791 176.870 0.270 0.000 0.982 253 L CA -0.162 54.783 54.840 0.176 0.000 0.873 253 L CB 1.100 43.207 42.059 0.080 0.000 1.198 253 L HN 0.442 nan 8.230 nan 0.000 0.427 254 R N 2.526 123.284 120.500 0.429 0.000 2.668 254 R HA 0.859 5.210 4.340 0.018 0.000 0.279 254 R C -0.719 175.971 176.300 0.650 0.000 0.976 254 R CA -0.849 55.557 56.100 0.509 0.000 0.978 254 R CB 1.971 32.596 30.300 0.541 0.000 1.133 254 R HN 0.475 nan 8.270 nan 0.000 0.484 255 T N 1.446 116.309 114.554 0.516 0.000 2.863 255 T HA 0.284 4.645 4.350 0.018 0.000 0.285 255 T C -1.640 173.091 174.700 0.052 0.000 1.009 255 T CA -0.577 61.714 62.100 0.318 0.000 0.989 255 T CB 1.015 69.983 68.868 0.167 0.000 1.004 255 T HN 0.440 nan 8.240 nan 0.000 0.455 256 Y N 3.210 123.204 120.300 -0.510 0.000 2.328 256 Y HA 0.633 5.194 4.550 0.018 0.000 0.336 256 Y C -0.944 174.692 175.900 -0.441 0.000 0.960 256 Y CA -1.249 56.320 58.100 -0.885 0.000 1.134 256 Y CB 0.622 37.931 38.460 -1.919 0.000 1.166 256 Y HN 0.577 nan 8.280 nan 0.000 0.464 257 I N 7.533 127.602 120.570 -0.834 0.000 2.325 257 I HA 0.146 4.327 4.170 0.018 0.000 0.291 257 I C -0.056 175.573 176.117 -0.815 0.000 1.019 257 I CA -0.636 60.310 61.300 -0.589 0.000 1.302 257 I CB 1.008 38.782 38.000 -0.376 0.000 1.401 257 I HN 0.645 nan 8.210 nan 0.000 0.485 258 M N 10.120 129.452 119.600 -0.447 0.000 2.356 258 M HA 0.217 4.708 4.480 0.018 0.000 0.348 258 M C -2.336 173.790 176.300 -0.290 0.000 1.595 258 M CA -1.472 53.648 55.300 -0.300 0.000 1.095 258 M CB -0.201 32.315 32.600 -0.140 0.000 1.963 258 M HN 0.183 nan 8.290 nan 0.000 0.459 259 P HA 0.178 nan 4.420 nan 0.000 0.272 259 P C -0.224 176.943 177.300 -0.221 0.000 1.230 259 P CA -0.069 62.882 63.100 -0.249 0.000 0.788 259 P CB 0.578 32.108 31.700 -0.285 0.000 0.949 260 A N 2.270 125.032 122.820 -0.096 0.000 1.908 260 A HA -0.239 4.091 4.320 0.018 0.000 0.218 260 A C 1.878 179.438 177.584 -0.040 0.000 1.181 260 A CA 1.815 53.823 52.037 -0.049 0.000 0.627 260 A CB -1.757 17.247 19.000 0.006 0.000 0.818 260 A HN 0.812 nan 8.150 nan 0.000 0.445 261 H N -1.830 117.221 119.070 -0.032 0.000 2.545 261 H HA 0.046 4.613 4.556 0.018 0.000 0.282 261 H C 0.952 176.262 175.328 -0.029 0.000 1.020 261 H CA 1.062 57.094 56.048 -0.026 0.000 1.243 261 H CB -0.236 29.512 29.762 -0.022 0.000 1.377 261 H HN 0.318 nan 8.280 nan 0.000 0.581 262 L N 1.279 122.235 121.223 -0.445 0.000 2.640 262 L HA 0.146 4.496 4.340 0.018 0.000 0.230 262 L C 0.550 177.313 176.870 -0.179 0.000 1.123 262 L CA 0.413 55.066 54.840 -0.311 0.000 0.900 262 L CB 0.029 41.865 42.059 -0.371 0.000 1.146 262 L HN 0.277 nan 8.230 nan 0.000 0.484 263 Q N -0.121 119.597 119.800 -0.136 0.000 3.006 263 Q HA 0.112 4.463 4.340 0.018 0.000 0.260 263 Q C 1.224 177.191 176.000 -0.055 0.000 1.356 263 Q CA 0.001 55.745 55.803 -0.098 0.000 1.070 263 Q CB 0.109 28.800 28.738 -0.078 0.000 1.507 263 Q HN 0.321 nan 8.270 nan 0.000 0.568 264 T N -2.763 111.754 114.554 -0.061 0.000 3.113 264 T HA 0.060 4.420 4.350 0.018 0.000 0.263 264 T C 1.363 176.071 174.700 0.014 0.000 1.143 264 T CA 0.697 62.781 62.100 -0.027 0.000 1.090 264 T CB 0.075 68.915 68.868 -0.045 0.000 0.922 264 T HN 0.721 nan 8.240 nan 0.000 0.521 265 G N 0.557 109.377 108.800 0.032 0.000 2.159 265 G HA2 -0.292 3.679 3.960 0.018 0.000 0.227 265 G HA3 -0.292 3.679 3.960 0.018 0.000 0.227 265 G C 0.815 175.843 174.900 0.214 0.000 0.986 265 G CA 0.391 45.581 45.100 0.149 0.000 0.651 265 G HN 1.280 nan 8.290 nan 0.000 0.523 266 V N -1.821 118.128 119.914 0.059 0.000 3.406 266 V HA 0.494 4.624 4.120 0.018 0.000 0.263 266 V C 0.522 176.596 176.094 -0.034 0.000 1.172 266 V CA 1.506 63.849 62.300 0.071 0.000 1.140 266 V CB -0.302 31.502 31.823 -0.032 0.000 0.784 266 V HN 0.886 nan 8.190 nan 0.000 0.467 267 D N -0.740 119.418 120.400 -0.404 0.000 2.792 267 D HA 0.226 4.877 4.640 0.018 0.000 0.335 267 D C -0.850 174.804 176.300 -1.075 0.000 1.353 267 D CA 0.197 53.571 54.000 -1.043 0.000 0.839 267 D CB 0.168 40.695 40.800 -0.455 0.000 1.396 267 D HN 0.134 nan 8.370 nan 0.000 0.479 268 D N -0.274 119.480 120.400 -1.077 0.000 2.623 268 D HA 0.174 4.825 4.640 0.018 0.000 0.252 268 D C -0.118 176.008 176.300 -0.290 0.000 1.294 268 D CA -0.422 53.263 54.000 -0.526 0.000 0.824 268 D CB -0.100 40.474 40.800 -0.378 0.000 1.070 268 D HN 0.272 nan 8.370 nan 0.000 0.487 269 V N 1.104 120.857 119.914 -0.269 0.000 2.673 269 V HA 0.035 4.166 4.120 0.018 0.000 0.303 269 V C 0.898 176.931 176.094 -0.102 0.000 1.046 269 V CA 0.303 62.519 62.300 -0.140 0.000 1.126 269 V CB 1.147 32.902 31.823 -0.113 0.000 0.934 269 V HN 0.039 nan 8.190 nan 0.000 0.487 270 K N 4.660 125.025 120.400 -0.060 0.000 2.335 270 K HA 0.378 4.709 4.320 0.018 0.000 0.195 270 K C 0.496 177.052 176.600 -0.074 0.000 1.058 270 K CA 0.970 57.218 56.287 -0.065 0.000 0.988 270 K CB 0.754 33.226 32.500 -0.045 0.000 0.880 270 K HN 0.877 nan 8.250 nan 0.000 0.513 271 G N -0.255 108.531 108.800 -0.024 0.000 2.550 271 G HA2 0.469 4.440 3.960 0.018 0.000 0.293 271 G HA3 0.469 4.440 3.960 0.018 0.000 0.293 271 G C -1.715 173.240 174.900 0.092 0.000 1.402 271 G CA -0.530 44.560 45.100 -0.016 0.000 0.784 271 G HN -0.164 nan 8.290 nan 0.000 0.482 272 V N 0.424 120.401 119.914 0.106 0.000 2.709 272 V HA 0.706 4.837 4.120 0.018 0.000 0.308 272 V C -0.708 175.524 176.094 0.230 0.000 1.062 272 V CA -0.724 61.673 62.300 0.163 0.000 0.901 272 V CB 1.341 33.274 31.823 0.183 0.000 1.003 272 V HN 0.902 nan 8.190 nan 0.000 0.425 273 F N 3.078 123.174 119.950 0.243 0.000 2.483 273 F HA 0.907 5.445 4.527 0.017 0.000 0.329 273 F C -1.183 174.873 175.800 0.426 0.000 1.064 273 F CA -1.583 56.609 58.000 0.321 0.000 0.986 273 F CB 1.511 40.606 39.000 0.158 0.000 1.218 273 F HN 0.400 nan 8.300 nan 0.000 0.484 274 F N 2.128 122.379 119.950 0.502 0.000 2.562 274 F HA 0.803 5.341 4.527 0.018 0.000 0.319 274 F C -1.470 174.496 175.800 0.276 0.000 1.154 274 F CA -1.065 57.062 58.000 0.213 0.000 0.931 274 F CB 1.361 40.341 39.000 -0.033 0.000 1.198 274 F HN 0.947 nan 8.300 nan 0.000 0.444 275 A N 5.267 127.737 122.820 -0.584 0.000 2.356 275 A HA 0.629 4.960 4.320 0.018 0.000 0.310 275 A C -2.414 174.786 177.584 -0.640 0.000 1.075 275 A CA -0.462 51.324 52.037 -0.418 0.000 0.746 275 A CB 0.759 19.708 19.000 -0.086 0.000 1.221 275 A HN 0.832 nan 8.150 nan 0.000 0.443 276 W N 3.321 124.283 121.300 -0.564 0.000 2.336 276 W HA 0.694 5.364 4.660 0.017 0.000 0.315 276 W C -0.619 175.794 176.519 -0.178 0.000 1.016 276 W CA -1.260 55.868 57.345 -0.362 0.000 1.318 276 W CB 0.913 30.271 29.460 -0.171 0.000 1.247 276 W HN 0.958 nan 8.180 nan 0.000 0.414 277 A N 5.063 127.892 122.820 0.015 0.000 2.374 277 A HA 0.700 5.030 4.320 0.018 0.000 0.317 277 A C -1.325 176.309 177.584 0.083 0.000 1.094 277 A CA -0.767 51.198 52.037 -0.120 0.000 0.765 277 A CB 1.884 20.682 19.000 -0.336 0.000 1.268 277 A HN 0.615 nan 8.150 nan 0.000 0.438 278 Q N 1.419 121.269 119.800 0.084 0.000 2.331 278 Q HA 0.404 4.755 4.340 0.018 0.000 0.267 278 Q C -0.643 175.433 176.000 0.125 0.000 1.006 278 Q CA -0.628 55.203 55.803 0.047 0.000 0.818 278 Q CB 1.235 29.876 28.738 -0.161 0.000 1.276 278 Q HN 0.691 nan 8.270 nan 0.000 0.450 279 K N 3.046 123.477 120.400 0.052 0.000 2.416 279 K HA 0.133 4.463 4.320 0.018 0.000 0.283 279 K C -0.613 175.872 176.600 -0.191 0.000 1.037 279 K CA -0.223 55.909 56.287 -0.258 0.000 0.995 279 K CB 0.557 32.873 32.500 -0.308 0.000 0.938 279 K HN 0.487 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.795 119.914 -0.198 0.000 2.409 280 V HA 0.000 4.131 4.120 0.018 0.000 0.244 280 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 280 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556