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_A DATA FIRST_RESID 18 DATA SEQUENCE PGQAAVASAY QRFEPRAYLR NNYAPPRGDL CNPNGVGPWK LRCLAQTFAT DATA SEQUENCE GEVSGRTLID IGSGPTVYQL LSACSHFEDI TMTDFLEVNR QELGRWLQEE DATA SEQUENCE PGAFNWSMYS QHACLIEGKG ECWQDKERQL RARVKRVLPI DVHQPQPLGA DATA SEQUENCE GSPAPLPADA LVSAFCLEAV SPDLASFQRA LDHITTLLRP GGHLLLIGAL DATA SEQUENCE EESWYLAGEA RLTVVPVSEE EVREALVRSG YKVRDLRTYI MPAHLQTGVD DATA SEQUENCE DVKGVFFAWA QKV 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.272 177.300 -0.047 0.000 1.155 18 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 18 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 19 G N -0.181 108.599 108.800 -0.033 0.000 2.196 19 G HA2 -0.337 3.624 3.960 0.001 0.000 0.268 19 G HA3 -0.337 3.624 3.960 0.001 0.000 0.268 19 G C 1.405 176.291 174.900 -0.023 0.000 0.975 19 G CA 1.948 47.038 45.100 -0.017 0.000 0.648 19 G HN 1.676 nan 8.290 nan 0.000 0.538 20 Q N -0.033 119.730 119.800 -0.062 0.000 2.142 20 Q HA -0.141 4.199 4.340 0.001 0.000 0.213 20 Q C 2.488 178.477 176.000 -0.019 0.000 1.004 20 Q CA 2.431 58.184 55.803 -0.084 0.000 0.883 20 Q CB -0.974 27.604 28.738 -0.268 0.000 0.939 20 Q HN 1.448 nan 8.270 nan 0.000 0.413 21 A N 1.157 123.973 122.820 -0.006 0.000 2.349 21 A HA -0.033 4.288 4.320 0.001 0.000 0.208 21 A C 2.129 179.745 177.584 0.053 0.000 1.268 21 A CA 1.317 53.378 52.037 0.040 0.000 0.739 21 A CB -0.813 18.217 19.000 0.051 0.000 0.756 21 A HN 0.633 nan 8.150 nan 0.000 0.519 22 A N -0.518 122.327 122.820 0.041 0.000 2.014 22 A HA 0.095 4.415 4.320 0.001 0.000 0.218 22 A C 2.129 179.746 177.584 0.055 0.000 1.163 22 A CA 1.501 53.562 52.037 0.040 0.000 0.652 22 A CB -0.705 18.312 19.000 0.028 0.000 0.808 22 A HN 0.829 nan 8.150 nan 0.000 0.449 23 V N -1.306 118.655 119.914 0.079 0.000 2.307 23 V HA -0.129 3.992 4.120 0.001 0.000 0.245 23 V C 2.786 178.985 176.094 0.175 0.000 1.045 23 V CA 1.530 63.905 62.300 0.126 0.000 1.024 23 V CB -1.857 30.082 31.823 0.194 0.000 0.651 23 V HN 0.478 nan 8.190 nan 0.000 0.449 24 A N 0.982 123.871 122.820 0.116 0.000 1.940 24 A HA -0.276 4.045 4.320 0.001 0.000 0.221 24 A C 2.464 180.185 177.584 0.228 0.000 1.190 24 A CA 2.910 55.030 52.037 0.139 0.000 0.647 24 A CB -1.124 17.966 19.000 0.149 0.000 0.821 24 A HN 0.591 nan 8.150 nan 0.000 0.457 25 S N -0.298 115.491 115.700 0.149 0.000 2.368 25 S HA 0.029 4.500 4.470 0.001 0.000 0.224 25 S C 2.295 176.953 174.600 0.097 0.000 1.029 25 S CA 1.113 59.385 58.200 0.119 0.000 0.988 25 S CB -0.506 62.738 63.200 0.074 0.000 0.838 25 S HN 0.852 nan 8.310 nan 0.000 0.462 26 A N 0.610 123.460 122.820 0.050 0.000 1.902 26 A HA -0.075 4.245 4.320 0.001 0.000 0.217 26 A C 1.752 179.306 177.584 -0.050 0.000 1.181 26 A CA 1.228 53.236 52.037 -0.048 0.000 0.623 26 A CB -0.990 17.917 19.000 -0.156 0.000 0.818 26 A HN 0.568 nan 8.150 nan 0.000 0.443 27 Y N 0.227 120.589 120.300 0.103 0.000 2.680 27 Y HA -0.108 4.442 4.550 0.001 0.000 0.303 27 Y C 2.229 178.252 175.900 0.205 0.000 1.166 27 Y CA 0.911 59.106 58.100 0.158 0.000 1.344 27 Y CB 0.185 38.692 38.460 0.078 0.000 1.002 27 Y HN 0.338 nan 8.280 nan 0.000 0.537 28 Q N -0.271 119.689 119.800 0.266 0.000 2.435 28 Q HA -0.003 4.337 4.340 0.001 0.000 0.207 28 Q C 1.362 177.465 176.000 0.171 0.000 0.956 28 Q CA 0.852 56.781 55.803 0.210 0.000 0.917 28 Q CB 0.073 28.903 28.738 0.153 0.000 0.997 28 Q HN 0.499 nan 8.270 nan 0.000 0.497 29 R N -1.017 119.578 120.500 0.158 0.000 2.397 29 R HA 0.168 4.509 4.340 0.001 0.000 0.241 29 R C -0.069 176.316 176.300 0.142 0.000 0.914 29 R CA -0.388 55.778 56.100 0.111 0.000 1.071 29 R CB 0.300 30.629 30.300 0.048 0.000 1.116 29 R HN -0.008 nan 8.270 nan 0.000 0.524 30 F N 2.994 122.987 119.950 0.072 0.000 2.557 30 F HA -0.021 4.506 4.527 0.001 0.000 0.384 30 F C 0.019 175.886 175.800 0.111 0.000 1.057 30 F CA 0.286 58.350 58.000 0.106 0.000 1.169 30 F CB 0.339 39.479 39.000 0.234 0.000 1.070 30 F HN -0.030 nan 8.300 nan 0.000 0.554 31 E N 8.587 128.656 120.200 -0.218 0.000 2.081 31 E HA 0.143 4.494 4.350 0.001 0.000 0.276 31 E C -1.851 174.636 176.600 -0.188 0.000 0.950 31 E CA -1.722 54.622 56.400 -0.094 0.000 0.776 31 E CB 1.189 30.849 29.700 -0.066 0.000 1.094 31 E HN 0.476 nan 8.360 nan 0.000 0.402 32 P HA -0.217 nan 4.420 nan 0.000 0.216 32 P C 1.137 178.487 177.300 0.083 0.000 1.153 32 P CA 1.043 64.245 63.100 0.169 0.000 0.858 32 P CB 0.311 32.147 31.700 0.227 0.000 0.789 33 R N -0.522 120.004 120.500 0.044 0.000 2.081 33 R HA 0.015 4.355 4.340 0.001 0.000 0.235 33 R C 2.212 178.509 176.300 -0.005 0.000 1.131 33 R CA 1.717 57.831 56.100 0.024 0.000 0.960 33 R CB -1.802 28.524 30.300 0.043 0.000 0.856 33 R HN 0.182 nan 8.270 nan 0.000 0.436 34 A N -0.053 122.752 122.820 -0.025 0.000 1.968 34 A HA -0.160 4.161 4.320 0.001 0.000 0.217 34 A C 2.053 179.610 177.584 -0.044 0.000 1.169 34 A CA 0.862 52.876 52.037 -0.038 0.000 0.638 34 A CB -0.592 18.376 19.000 -0.053 0.000 0.812 34 A HN 0.376 nan 8.150 nan 0.000 0.446 35 Y N 0.485 120.672 120.300 -0.190 0.000 2.200 35 Y HA -0.123 4.428 4.550 0.001 0.000 0.290 35 Y C 1.899 177.777 175.900 -0.037 0.000 1.137 35 Y CA 1.803 59.824 58.100 -0.132 0.000 1.163 35 Y CB -0.255 38.099 38.460 -0.176 0.000 0.988 35 Y HN 0.211 nan 8.280 nan 0.000 0.518 36 L N -0.053 121.147 121.223 -0.038 0.000 2.046 36 L HA -0.209 4.131 4.340 0.001 0.000 0.208 36 L C 2.735 179.490 176.870 -0.192 0.000 1.077 36 L CA 1.806 56.489 54.840 -0.261 0.000 0.747 36 L CB -0.528 41.120 42.059 -0.685 0.000 0.896 36 L HN 0.139 nan 8.230 nan 0.000 0.432 37 R N 0.122 120.558 120.500 -0.106 0.000 2.092 37 R HA -0.127 4.214 4.340 0.001 0.000 0.231 37 R C 1.941 178.183 176.300 -0.097 0.000 1.119 37 R CA 1.395 57.470 56.100 -0.041 0.000 0.970 37 R CB -0.021 30.272 30.300 -0.011 0.000 0.864 37 R HN 0.381 nan 8.270 nan 0.000 0.440 38 N N 0.315 118.920 118.700 -0.158 0.000 2.354 38 N HA -0.064 4.676 4.740 0.001 0.000 0.179 38 N C 0.561 175.878 175.510 -0.323 0.000 1.021 38 N CA 0.929 53.862 53.050 -0.195 0.000 0.887 38 N CB 0.031 38.415 38.487 -0.172 0.000 0.974 38 N HN 0.358 nan 8.380 nan 0.000 0.437 39 N N -0.941 117.477 118.700 -0.471 0.000 2.257 39 N HA 0.069 4.810 4.740 0.001 0.000 0.200 39 N C -0.096 174.811 175.510 -1.004 0.000 1.163 39 N CA 0.196 52.772 53.050 -0.790 0.000 0.891 39 N CB 0.471 38.275 38.487 -1.138 0.000 1.067 39 N HN 0.237 nan 8.380 nan 0.000 0.497 40 Y N 0.590 120.759 120.300 -0.219 0.000 2.719 40 Y HA 0.579 5.130 4.550 0.001 0.000 0.251 40 Y C 0.414 176.374 175.900 0.100 0.000 1.159 40 Y CA -0.620 57.449 58.100 -0.051 0.000 1.166 40 Y CB 0.730 39.062 38.460 -0.214 0.000 1.219 40 Y HN -0.084 nan 8.280 nan 0.000 0.551 41 A N -0.085 122.781 122.820 0.077 0.000 2.386 41 A HA 0.791 5.112 4.320 0.001 0.000 0.308 41 A C -2.854 174.729 177.584 -0.003 0.000 1.128 41 A CA -2.211 49.872 52.037 0.076 0.000 0.789 41 A CB 1.001 20.039 19.000 0.062 0.000 1.325 41 A HN -0.102 nan 8.150 nan 0.000 0.437 42 P HA 0.069 nan 4.420 nan 0.000 0.266 42 P C -1.613 175.664 177.300 -0.038 0.000 1.193 42 P CA -0.449 62.635 63.100 -0.028 0.000 0.770 42 P CB 0.344 32.030 31.700 -0.023 0.000 0.836 43 P HA 0.025 nan 4.420 nan 0.000 0.224 43 P C 1.079 178.349 177.300 -0.051 0.000 1.157 43 P CA 1.151 64.239 63.100 -0.020 0.000 0.799 43 P CB 0.343 32.058 31.700 0.024 0.000 0.809 44 R N -0.020 120.416 120.500 -0.106 0.000 2.152 44 R HA -0.007 4.333 4.340 0.001 0.000 0.232 44 R C 2.327 178.551 176.300 -0.126 0.000 1.117 44 R CA 1.392 57.397 56.100 -0.158 0.000 0.981 44 R CB -0.855 29.286 30.300 -0.265 0.000 0.870 44 R HN 0.238 nan 8.270 nan 0.000 0.451 45 G N 0.409 109.170 108.800 -0.065 0.000 3.088 45 G HA2 -0.119 3.842 3.960 0.001 0.000 0.212 45 G HA3 -0.119 3.842 3.960 0.001 0.000 0.212 45 G C -0.457 174.402 174.900 -0.069 0.000 1.173 45 G CA -0.290 44.833 45.100 0.039 0.000 0.779 45 G HN 0.199 nan 8.290 nan 0.000 0.540 46 D N 0.312 120.652 120.400 -0.099 0.000 2.347 46 D HA 0.282 4.923 4.640 0.001 0.000 0.235 46 D C 1.331 177.520 176.300 -0.184 0.000 1.149 46 D CA -0.465 53.465 54.000 -0.117 0.000 0.850 46 D CB 0.698 41.459 40.800 -0.064 0.000 1.061 46 D HN -0.013 nan 8.370 nan 0.000 0.487 47 L N 3.262 124.328 121.223 -0.262 0.000 2.611 47 L HA 0.112 4.452 4.340 0.001 0.000 0.229 47 L C 1.549 178.300 176.870 -0.197 0.000 1.137 47 L CA -0.313 54.305 54.840 -0.370 0.000 0.901 47 L CB -0.094 41.619 42.059 -0.576 0.000 1.098 47 L HN 0.586 nan 8.230 nan 0.000 0.456 48 C N -0.360 118.880 119.300 -0.100 0.000 2.450 48 C HA -0.046 4.415 4.460 0.001 0.000 0.279 48 C C 1.540 176.523 174.990 -0.011 0.000 1.335 48 C CA 0.036 59.035 59.018 -0.032 0.000 1.749 48 C CB -0.942 26.779 27.740 -0.031 0.000 1.963 48 C HN 0.507 nan 8.230 nan 0.000 0.501 49 N N 1.657 120.342 118.700 -0.024 0.000 2.411 49 N HA 0.095 4.836 4.740 0.001 0.000 0.259 49 N C -1.373 174.151 175.510 0.023 0.000 1.103 49 N CA -1.510 51.544 53.050 0.008 0.000 0.954 49 N CB 1.230 39.733 38.487 0.027 0.000 1.085 49 N HN 0.257 nan 8.380 nan 0.000 0.485 50 P HA -0.022 nan 4.420 nan 0.000 0.226 50 P C 0.086 177.455 177.300 0.115 0.000 1.153 50 P CA 0.767 63.920 63.100 0.088 0.000 0.777 50 P CB 0.551 32.307 31.700 0.093 0.000 0.794 51 N N -0.060 118.716 118.700 0.126 0.000 2.336 51 N HA 0.061 4.802 4.740 0.001 0.000 0.189 51 N C 1.245 176.905 175.510 0.249 0.000 1.113 51 N CA 0.245 53.414 53.050 0.198 0.000 0.858 51 N CB 0.072 38.660 38.487 0.169 0.000 0.970 51 N HN 0.149 nan 8.380 nan 0.000 0.471 52 G N -0.042 108.840 108.800 0.138 0.000 2.634 52 G HA2 0.171 4.132 3.960 0.001 0.000 0.255 52 G HA3 0.171 4.132 3.960 0.001 0.000 0.255 52 G C 1.141 175.970 174.900 -0.117 0.000 1.205 52 G CA -0.484 44.663 45.100 0.079 0.000 0.884 52 G HN 0.040 nan 8.290 nan 0.000 0.549 53 V N 1.391 121.149 119.914 -0.259 0.000 2.453 53 V HA -0.005 4.116 4.120 0.001 0.000 0.247 53 V C 2.629 178.586 176.094 -0.227 0.000 1.048 53 V CA 2.884 64.855 62.300 -0.549 0.000 1.049 53 V CB -0.831 30.770 31.823 -0.370 0.000 0.672 53 V HN 0.843 nan 8.190 nan 0.000 0.457 54 G N 0.185 108.877 108.800 -0.180 0.000 2.480 54 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 54 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 54 G C -0.167 174.634 174.900 -0.164 0.000 1.200 54 G CA 1.210 46.222 45.100 -0.147 0.000 0.782 54 G HN 0.522 nan 8.290 nan 0.000 0.554 55 P HA -0.148 nan 4.420 nan 0.000 0.215 55 P C 1.361 178.663 177.300 0.003 0.000 1.157 55 P CA 1.207 64.190 63.100 -0.195 0.000 0.868 55 P CB -0.135 31.474 31.700 -0.152 0.000 0.788 56 W N 1.324 122.506 121.300 -0.197 0.000 2.318 56 W HA -0.198 4.463 4.660 0.001 0.000 0.313 56 W C 2.094 178.518 176.519 -0.160 0.000 1.221 56 W CA 1.857 59.084 57.345 -0.196 0.000 1.266 56 W CB -0.533 28.673 29.460 -0.424 0.000 1.150 56 W HN -0.185 nan 8.180 nan 0.000 0.496 57 K N -0.185 120.263 120.400 0.079 0.000 2.026 57 K HA -0.200 4.121 4.320 0.001 0.000 0.208 57 K C 2.029 178.564 176.600 -0.109 0.000 1.048 57 K CA 1.950 58.234 56.287 -0.004 0.000 0.929 57 K CB -0.779 31.876 32.500 0.259 0.000 0.713 57 K HN 0.277 nan 8.250 nan 0.000 0.439 58 L N 0.533 121.764 121.223 0.013 0.000 2.083 58 L HA -0.194 4.147 4.340 0.001 0.000 0.209 58 L C 2.561 179.381 176.870 -0.083 0.000 1.083 58 L CA 1.248 56.119 54.840 0.052 0.000 0.752 58 L CB -0.413 41.755 42.059 0.181 0.000 0.899 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 R N -0.869 119.533 120.500 -0.165 0.000 2.081 59 R HA -0.153 4.188 4.340 0.001 0.000 0.235 59 R C 2.447 178.493 176.300 -0.425 0.000 1.131 59 R CA 1.670 57.630 56.100 -0.234 0.000 0.960 59 R CB -0.725 29.436 30.300 -0.231 0.000 0.856 59 R HN 0.410 nan 8.270 nan 0.000 0.436 60 C N 0.842 119.705 119.300 -0.728 0.000 2.398 60 C HA -0.121 4.340 4.460 0.001 0.000 0.276 60 C C 2.676 177.084 174.990 -0.970 0.000 1.222 60 C CA 0.772 59.077 59.018 -1.189 0.000 1.746 60 C CB -0.939 25.682 27.740 -1.865 0.000 2.039 60 C HN 0.426 nan 8.230 nan 0.000 0.470 61 L N 0.809 121.716 121.223 -0.526 0.000 2.027 61 L HA -0.112 4.228 4.340 0.001 0.000 0.206 61 L C 2.913 179.785 176.870 0.003 0.000 1.074 61 L CA 1.630 56.389 54.840 -0.134 0.000 0.745 61 L CB -0.897 41.206 42.059 0.073 0.000 0.898 61 L HN 0.325 nan 8.230 nan 0.000 0.433 62 A N -0.333 122.459 122.820 -0.047 0.000 1.908 62 A HA -0.258 4.063 4.320 0.001 0.000 0.218 62 A C 2.230 179.778 177.584 -0.061 0.000 1.181 62 A CA 1.704 53.735 52.037 -0.011 0.000 0.627 62 A CB -0.510 18.469 19.000 -0.035 0.000 0.818 62 A HN 0.517 nan 8.150 nan 0.000 0.445 63 Q N -1.076 118.627 119.800 -0.161 0.000 2.119 63 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 63 Q C 2.190 178.052 176.000 -0.229 0.000 0.972 63 Q CA 1.713 57.416 55.803 -0.166 0.000 0.847 63 Q CB -0.449 28.176 28.738 -0.188 0.000 0.903 63 Q HN 0.664 nan 8.270 nan 0.000 0.433 64 T N 1.051 115.388 114.554 -0.362 0.000 2.595 64 T HA -0.143 4.207 4.350 0.001 0.000 0.264 64 T C 1.426 175.733 174.700 -0.654 0.000 1.058 64 T CA 1.340 63.039 62.100 -0.668 0.000 1.166 64 T CB -0.458 67.923 68.868 -0.813 0.000 0.863 64 T HN 0.201 nan 8.240 nan 0.000 0.415 65 F N 1.405 121.082 119.950 -0.456 0.000 2.408 65 F HA 0.032 4.559 4.527 0.001 0.000 0.300 65 F C 2.458 178.079 175.800 -0.298 0.000 1.090 65 F CA 0.476 58.183 58.000 -0.488 0.000 1.427 65 F CB -0.380 38.254 39.000 -0.610 0.000 1.070 65 F HN 0.153 nan 8.300 nan 0.000 0.549 66 A N -0.148 122.650 122.820 -0.035 0.000 2.067 66 A HA -0.124 4.196 4.320 0.001 0.000 0.217 66 A C 2.248 179.835 177.584 0.004 0.000 1.156 66 A CA 1.594 53.643 52.037 0.019 0.000 0.683 66 A CB -1.192 17.804 19.000 -0.007 0.000 0.808 66 A HN 0.393 nan 8.150 nan 0.000 0.455 67 T N -3.729 110.784 114.554 -0.069 0.000 2.962 67 T HA 0.254 4.605 4.350 0.001 0.000 0.270 67 T C 1.573 176.286 174.700 0.021 0.000 1.088 67 T CA 1.320 63.406 62.100 -0.023 0.000 1.127 67 T CB -0.510 68.336 68.868 -0.037 0.000 0.883 67 T HN 1.672 nan 8.240 nan 0.000 0.493 68 G N 1.239 110.052 108.800 0.022 0.000 2.143 68 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 68 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 68 G C 0.500 175.441 174.900 0.070 0.000 0.991 68 G CA 0.388 45.539 45.100 0.084 0.000 0.689 68 G HN 0.614 nan 8.290 nan 0.000 0.522 69 E N -1.001 119.214 120.200 0.026 0.000 2.452 69 E HA 0.210 4.561 4.350 0.001 0.000 0.197 69 E C 0.468 177.061 176.600 -0.011 0.000 1.022 69 E CA 0.314 56.764 56.400 0.083 0.000 0.890 69 E CB 0.878 30.711 29.700 0.221 0.000 0.918 69 E HN 0.360 nan 8.360 nan 0.000 0.496 70 V N 2.510 122.344 119.914 -0.133 0.000 2.277 70 V HA 0.209 4.330 4.120 0.001 0.000 0.269 70 V C -0.195 176.006 176.094 0.180 0.000 1.036 70 V CA -0.408 61.841 62.300 -0.085 0.000 0.821 70 V CB 0.564 32.154 31.823 -0.389 0.000 1.052 70 V HN 0.121 nan 8.190 nan 0.000 0.462 71 S N 2.589 118.390 115.700 0.168 0.000 2.607 71 S HA 1.030 5.500 4.470 0.001 0.000 0.273 71 S C -0.239 174.278 174.600 -0.138 0.000 1.148 71 S CA -0.178 57.940 58.200 -0.137 0.000 0.833 71 S CB 2.505 65.678 63.200 -0.045 0.000 1.130 71 S HN 1.433 nan 8.310 nan 0.000 0.470 72 G N 0.499 109.055 108.800 -0.407 0.000 2.350 72 G HA2 0.300 4.261 3.960 0.001 0.000 0.276 72 G HA3 0.300 4.261 3.960 0.001 0.000 0.276 72 G C -0.355 174.481 174.900 -0.107 0.000 1.313 72 G CA -0.155 44.889 45.100 -0.094 0.000 0.903 72 G HN 0.800 nan 8.290 nan 0.000 0.490 73 R N -0.756 119.816 120.500 0.121 0.000 2.167 73 R HA 0.292 4.632 4.340 0.001 0.000 0.201 73 R C 1.176 177.644 176.300 0.279 0.000 1.024 73 R CA 1.558 57.743 56.100 0.142 0.000 1.053 73 R CB 0.109 30.460 30.300 0.085 0.000 0.987 73 R HN 0.789 nan 8.270 nan 0.000 0.493 74 T N -1.068 113.675 114.554 0.316 0.000 2.895 74 T HA 0.579 4.930 4.350 0.001 0.000 0.283 74 T C -0.509 174.295 174.700 0.174 0.000 1.014 74 T CA -0.764 61.470 62.100 0.224 0.000 1.037 74 T CB 2.038 70.977 68.868 0.119 0.000 1.006 74 T HN 0.117 nan 8.240 nan 0.000 0.468 75 L N 2.213 123.430 121.223 -0.010 0.000 2.513 75 L HA 0.694 5.035 4.340 0.001 0.000 0.261 75 L C -1.839 174.947 176.870 -0.140 0.000 0.945 75 L CA -1.097 53.593 54.840 -0.251 0.000 0.848 75 L CB 1.680 43.342 42.059 -0.662 0.000 1.334 75 L HN 0.788 nan 8.230 nan 0.000 0.407 76 I N 2.908 123.402 120.570 -0.128 0.000 2.474 76 I HA 0.347 4.517 4.170 0.001 0.000 0.294 76 I C -1.208 174.850 176.117 -0.099 0.000 1.005 76 I CA -0.498 60.751 61.300 -0.085 0.000 1.113 76 I CB 1.996 39.967 38.000 -0.049 0.000 1.289 76 I HN 0.518 nan 8.210 nan 0.000 0.436 77 D N 7.001 127.344 120.400 -0.096 0.000 2.427 77 D HA 0.316 4.956 4.640 0.001 0.000 0.226 77 D C -0.445 175.800 176.300 -0.091 0.000 1.076 77 D CA -0.407 53.529 54.000 -0.107 0.000 0.849 77 D CB 0.827 41.547 40.800 -0.133 0.000 1.052 77 D HN 0.131 nan 8.370 nan 0.000 0.515 78 I N 3.348 123.868 120.570 -0.084 0.000 2.452 78 I HA 0.259 4.429 4.170 0.001 0.000 0.287 78 I C 1.518 177.584 176.117 -0.086 0.000 1.079 78 I CA -0.134 61.120 61.300 -0.077 0.000 1.387 78 I CB 0.115 38.072 38.000 -0.071 0.000 1.404 78 I HN 0.772 nan 8.210 nan 0.000 0.522 79 G N 4.787 113.532 108.800 -0.092 0.000 2.359 79 G HA2 -0.261 3.700 3.960 0.001 0.000 0.298 79 G HA3 -0.261 3.700 3.960 0.001 0.000 0.298 79 G C 0.883 175.721 174.900 -0.102 0.000 1.030 79 G CA 0.456 45.490 45.100 -0.110 0.000 1.149 79 G HN 0.661 nan 8.290 nan 0.000 0.512 80 S N -0.243 115.393 115.700 -0.107 0.000 2.419 80 S HA 0.255 4.725 4.470 0.001 0.000 0.233 80 S C 2.448 176.984 174.600 -0.106 0.000 1.016 80 S CA 1.266 59.393 58.200 -0.121 0.000 0.974 80 S CB -0.334 62.790 63.200 -0.126 0.000 0.786 80 S HN 2.402 nan 8.310 nan 0.000 0.492 81 G N 2.334 111.063 108.800 -0.118 0.000 2.582 81 G HA2 -0.269 3.692 3.960 0.001 0.000 0.288 81 G HA3 -0.269 3.692 3.960 0.001 0.000 0.288 81 G C -2.337 172.541 174.900 -0.037 0.000 1.247 81 G CA 0.207 45.229 45.100 -0.130 0.000 0.972 81 G HN 0.366 nan 8.290 nan 0.000 0.557 82 P HA 0.238 nan 4.420 nan 0.000 0.266 82 P C 0.284 177.650 177.300 0.111 0.000 1.561 82 P CA 1.082 64.242 63.100 0.101 0.000 1.089 82 P CB 0.231 32.028 31.700 0.162 0.000 1.534 83 T N -2.659 111.873 114.554 -0.036 0.000 2.918 83 T HA 0.451 4.802 4.350 0.001 0.000 0.286 83 T C 0.797 175.068 174.700 -0.715 0.000 1.026 83 T CA -0.547 61.367 62.100 -0.310 0.000 1.031 83 T CB 1.977 70.668 68.868 -0.295 0.000 1.046 83 T HN -0.145 nan 8.240 nan 0.000 0.479 84 V N 0.190 119.273 119.914 -1.386 0.000 3.548 84 V HA 0.202 4.323 4.120 0.001 0.000 0.279 84 V C 1.852 177.319 176.094 -1.044 0.000 1.446 84 V CA 0.518 62.136 62.300 -1.136 0.000 1.023 84 V CB -1.621 29.416 31.823 -1.309 0.000 0.820 84 V HN 0.944 nan 8.190 nan 0.000 0.438 85 Y N 3.185 122.748 120.300 -1.229 0.000 2.181 85 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 85 Y C 2.351 178.073 175.900 -0.297 0.000 1.179 85 Y CA 2.160 59.874 58.100 -0.642 0.000 1.179 85 Y CB -0.991 37.130 38.460 -0.565 0.000 0.973 85 Y HN 0.462 nan 8.280 nan 0.000 0.519 86 Q N 1.204 120.189 119.800 -1.359 0.000 2.541 86 Q HA -0.065 4.276 4.340 0.001 0.000 0.215 86 Q C 1.152 176.930 176.000 -0.369 0.000 0.977 86 Q CA 1.446 56.769 55.803 -0.799 0.000 0.934 86 Q CB -0.426 27.810 28.738 -0.837 0.000 0.988 86 Q HN 0.761 nan 8.270 nan 0.000 0.521 87 L N -0.293 120.710 121.223 -0.365 0.000 2.858 87 L HA 0.198 4.539 4.340 0.001 0.000 0.251 87 L C 1.878 178.630 176.870 -0.196 0.000 1.149 87 L CA -0.192 54.499 54.840 -0.249 0.000 0.955 87 L CB 0.079 41.996 42.059 -0.235 0.000 1.289 87 L HN 0.027 nan 8.230 nan 0.000 0.542 88 L N -0.326 120.802 121.223 -0.158 0.000 2.013 88 L HA -0.224 4.117 4.340 0.001 0.000 0.212 88 L C 2.529 179.351 176.870 -0.081 0.000 1.073 88 L CA 1.524 56.326 54.840 -0.063 0.000 0.753 88 L CB -0.442 41.631 42.059 0.024 0.000 0.890 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 S N -0.726 114.893 115.700 -0.135 0.000 2.395 89 S HA -0.007 4.463 4.470 0.001 0.000 0.225 89 S C 2.126 176.394 174.600 -0.552 0.000 1.027 89 S CA 0.867 58.936 58.200 -0.218 0.000 0.965 89 S CB -0.065 63.053 63.200 -0.137 0.000 0.812 89 S HN 0.462 nan 8.310 nan 0.000 0.482 90 A N 1.160 123.506 122.820 -0.790 0.000 1.933 90 A HA -0.160 4.161 4.320 0.001 0.000 0.218 90 A C 2.417 179.821 177.584 -0.298 0.000 1.175 90 A CA 1.578 52.969 52.037 -1.076 0.000 0.628 90 A CB -1.425 17.203 19.000 -0.620 0.000 0.814 90 A HN 0.810 nan 8.150 nan 0.000 0.444 91 C N 0.176 119.388 119.300 -0.147 0.000 2.421 91 C HA 0.045 4.505 4.460 0.001 0.000 0.296 91 C C 2.235 177.247 174.990 0.037 0.000 1.470 91 C CA 0.781 59.796 59.018 -0.004 0.000 1.779 91 C CB -2.088 25.652 27.740 0.000 0.000 1.715 91 C HN 0.694 nan 8.230 nan 0.000 0.564 92 S N -1.768 113.956 115.700 0.041 0.000 2.582 92 S HA 0.250 4.720 4.470 0.001 0.000 0.234 92 S C 0.527 175.065 174.600 -0.104 0.000 0.961 92 S CA -0.030 58.169 58.200 -0.000 0.000 0.953 92 S CB -0.739 62.448 63.200 -0.022 0.000 0.800 92 S HN 0.795 nan 8.310 nan 0.000 0.471 93 H N -0.552 118.461 119.070 -0.094 0.000 3.535 93 H HA 0.466 5.023 4.556 0.001 0.000 0.260 93 H C -1.133 173.847 175.328 -0.579 0.000 1.173 93 H CA -0.353 55.542 56.048 -0.255 0.000 1.168 93 H CB 0.552 30.207 29.762 -0.179 0.000 1.568 93 H HN 0.398 nan 8.280 nan 0.000 0.602 94 F N 1.098 121.093 119.950 0.074 0.000 2.562 94 F HA 0.236 4.764 4.527 0.001 0.000 0.319 94 F C 0.929 176.741 175.800 0.020 0.000 1.154 94 F CA -0.984 57.049 58.000 0.055 0.000 0.931 94 F CB 1.762 40.801 39.000 0.064 0.000 1.198 94 F HN 0.081 nan 8.300 nan 0.000 0.444 95 E N -0.238 120.040 120.200 0.130 0.000 2.358 95 E HA -0.063 4.288 4.350 0.001 0.000 0.195 95 E C -0.415 176.238 176.600 0.089 0.000 1.010 95 E CA 0.581 57.028 56.400 0.078 0.000 0.856 95 E CB 0.310 30.030 29.700 0.034 0.000 0.795 95 E HN 0.516 nan 8.360 nan 0.000 0.504 96 D N 0.768 121.244 120.400 0.126 0.000 2.462 96 D HA 0.318 4.959 4.640 0.001 0.000 0.245 96 D C -1.287 175.069 176.300 0.093 0.000 1.122 96 D CA -0.437 53.618 54.000 0.093 0.000 0.864 96 D CB 0.810 41.659 40.800 0.081 0.000 1.098 96 D HN 0.013 nan 8.370 nan 0.000 0.541 97 I N 3.164 123.769 120.570 0.058 0.000 2.378 97 I HA 0.330 4.501 4.170 0.001 0.000 0.291 97 I C -0.267 175.851 176.117 0.002 0.000 0.992 97 I CA -0.620 60.692 61.300 0.020 0.000 1.154 97 I CB 2.117 40.124 38.000 0.011 0.000 1.315 97 I HN 0.278 nan 8.210 nan 0.000 0.448 98 T N 6.422 120.965 114.554 -0.018 0.000 2.772 98 T HA 0.554 4.905 4.350 0.001 0.000 0.288 98 T C -0.127 174.550 174.700 -0.038 0.000 0.994 98 T CA -0.647 61.442 62.100 -0.018 0.000 0.951 98 T CB 1.039 69.900 68.868 -0.013 0.000 0.933 98 T HN 0.373 nan 8.240 nan 0.000 0.447 99 M N 2.922 122.501 119.600 -0.034 0.000 2.409 99 M HA 0.602 5.083 4.480 0.001 0.000 0.329 99 M C 0.518 176.793 176.300 -0.043 0.000 1.180 99 M CA -0.579 54.691 55.300 -0.051 0.000 1.053 99 M CB 1.763 34.333 32.600 -0.049 0.000 1.586 99 M HN 0.822 nan 8.290 nan 0.000 0.461 100 T N -1.609 112.912 114.554 -0.055 0.000 2.843 100 T HA 0.763 5.113 4.350 0.001 0.000 0.302 100 T C -1.685 172.980 174.700 -0.059 0.000 1.232 100 T CA -0.825 61.247 62.100 -0.048 0.000 1.009 100 T CB 2.505 71.347 68.868 -0.042 0.000 1.254 100 T HN 0.743 nan 8.240 nan 0.000 0.504 101 D N -0.833 119.537 120.400 -0.050 0.000 2.751 101 D HA 0.304 4.945 4.640 0.001 0.000 0.236 101 D C -0.166 176.119 176.300 -0.025 0.000 1.196 101 D CA -0.628 53.338 54.000 -0.056 0.000 0.741 101 D CB 1.121 41.870 40.800 -0.085 0.000 1.474 101 D HN 0.400 nan 8.370 nan 0.000 0.452 102 F N 2.231 122.066 119.950 -0.193 0.000 2.075 102 F HA 0.221 4.749 4.527 0.001 0.000 0.297 102 F C 0.372 176.095 175.800 -0.130 0.000 1.113 102 F CA 1.179 59.074 58.000 -0.174 0.000 1.218 102 F CB 0.077 38.922 39.000 -0.258 0.000 0.984 102 F HN 0.334 nan 8.300 nan 0.000 0.472 103 L N 1.069 122.239 121.223 -0.089 0.000 2.349 103 L HA 0.104 4.445 4.340 0.001 0.000 0.275 103 L C 1.597 178.410 176.870 -0.095 0.000 1.115 103 L CA 0.004 54.772 54.840 -0.120 0.000 0.820 103 L CB 1.028 43.083 42.059 -0.007 0.000 1.135 103 L HN 0.170 nan 8.230 nan 0.000 0.445 104 E N 2.023 122.168 120.200 -0.091 0.000 2.152 104 E HA -0.149 4.202 4.350 0.001 0.000 0.192 104 E C 1.708 178.311 176.600 0.004 0.000 0.983 104 E CA 1.258 57.628 56.400 -0.049 0.000 0.818 104 E CB 0.296 29.967 29.700 -0.049 0.000 0.758 104 E HN 0.666 nan 8.360 nan 0.000 0.467 105 V N -0.429 119.505 119.914 0.035 0.000 2.332 105 V HA -0.281 3.840 4.120 0.001 0.000 0.248 105 V C 1.817 177.966 176.094 0.092 0.000 1.055 105 V CA 2.254 64.601 62.300 0.079 0.000 1.038 105 V CB -1.125 30.775 31.823 0.128 0.000 0.651 105 V HN 0.216 nan 8.190 nan 0.000 0.450 106 N N 0.404 119.150 118.700 0.076 0.000 2.106 106 N HA -0.110 4.631 4.740 0.001 0.000 0.188 106 N C 2.086 177.627 175.510 0.053 0.000 1.029 106 N CA 1.423 54.514 53.050 0.069 0.000 0.848 106 N CB -0.226 38.256 38.487 -0.008 0.000 1.007 106 N HN 0.472 nan 8.380 nan 0.000 0.423 107 R N 0.972 121.486 120.500 0.023 0.000 2.127 107 R HA -0.118 4.223 4.340 0.001 0.000 0.238 107 R C 1.958 178.290 176.300 0.054 0.000 1.134 107 R CA 1.077 57.191 56.100 0.025 0.000 0.975 107 R CB -0.148 30.151 30.300 -0.001 0.000 0.865 107 R HN 0.473 nan 8.270 nan 0.000 0.447 108 Q N -0.068 119.768 119.800 0.060 0.000 2.187 108 Q HA -0.148 4.192 4.340 0.001 0.000 0.199 108 Q C 1.791 177.856 176.000 0.109 0.000 0.957 108 Q CA 0.950 56.797 55.803 0.074 0.000 0.857 108 Q CB 0.091 28.868 28.738 0.065 0.000 0.929 108 Q HN 0.195 nan 8.270 nan 0.000 0.453 109 E N 1.311 121.585 120.200 0.124 0.000 2.072 109 E HA -0.103 4.248 4.350 0.001 0.000 0.191 109 E C 1.810 178.539 176.600 0.214 0.000 0.985 109 E CA 0.771 57.271 56.400 0.167 0.000 0.801 109 E CB -0.165 29.634 29.700 0.164 0.000 0.750 109 E HN 0.242 nan 8.360 nan 0.000 0.452 110 L N -0.422 120.906 121.223 0.175 0.000 2.042 110 L HA -0.122 4.219 4.340 0.001 0.000 0.210 110 L C 2.378 179.393 176.870 0.241 0.000 1.076 110 L CA 1.373 56.333 54.840 0.199 0.000 0.749 110 L CB -0.729 41.395 42.059 0.108 0.000 0.893 110 L HN 0.352 nan 8.230 nan 0.000 0.432 111 G N -0.698 108.202 108.800 0.166 0.000 2.408 111 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 111 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 111 G C 1.710 176.703 174.900 0.153 0.000 1.150 111 G CA 0.229 45.411 45.100 0.137 0.000 0.776 111 G HN 0.263 nan 8.290 nan 0.000 0.542 112 R N -1.305 119.302 120.500 0.179 0.000 2.152 112 R HA -0.108 4.232 4.340 0.001 0.000 0.232 112 R C 2.183 178.619 176.300 0.226 0.000 1.117 112 R CA 1.290 57.496 56.100 0.176 0.000 0.981 112 R CB -0.259 30.151 30.300 0.182 0.000 0.870 112 R HN 0.585 nan 8.270 nan 0.000 0.451 113 W N 0.647 122.037 121.300 0.149 0.000 2.525 113 W HA 0.042 4.703 4.660 0.001 0.000 0.288 113 W C 1.498 178.100 176.519 0.137 0.000 1.200 113 W CA 0.607 58.064 57.345 0.187 0.000 1.349 113 W CB -0.145 29.491 29.460 0.294 0.000 1.102 113 W HN -0.108 nan 8.180 nan 0.000 0.558 114 L N 0.604 121.958 121.223 0.217 0.000 2.046 114 L HA -0.226 4.115 4.340 0.001 0.000 0.208 114 L C 2.238 179.042 176.870 -0.109 0.000 1.077 114 L CA 1.093 55.941 54.840 0.013 0.000 0.747 114 L CB -0.867 41.282 42.059 0.151 0.000 0.896 114 L HN -0.013 nan 8.230 nan 0.000 0.432 115 Q N 0.176 119.955 119.800 -0.035 0.000 2.403 115 Q HA 0.003 4.343 4.340 0.001 0.000 0.203 115 Q C -0.110 175.846 176.000 -0.073 0.000 0.932 115 Q CA 0.088 55.864 55.803 -0.044 0.000 0.945 115 Q CB -0.013 28.726 28.738 0.001 0.000 1.045 115 Q HN 0.466 nan 8.270 nan 0.000 0.511 116 E N 0.997 121.119 120.200 -0.130 0.000 2.252 116 E HA -0.216 4.135 4.350 0.001 0.000 0.218 116 E C -0.734 175.844 176.600 -0.038 0.000 1.253 116 E CA 0.443 56.766 56.400 -0.128 0.000 0.705 116 E CB -1.308 28.302 29.700 -0.151 0.000 1.172 116 E HN 0.491 nan 8.360 nan 0.000 0.369 117 E N 0.138 120.343 120.200 0.007 0.000 2.292 117 E HA 0.357 4.707 4.350 0.001 0.000 0.258 117 E C -2.242 174.386 176.600 0.047 0.000 1.115 117 E CA -1.975 54.442 56.400 0.029 0.000 0.929 117 E CB 0.614 30.342 29.700 0.046 0.000 1.161 117 E HN -0.031 nan 8.360 nan 0.000 0.453 118 P HA 0.090 nan 4.420 nan 0.000 0.272 118 P C 0.042 177.384 177.300 0.070 0.000 1.223 118 P CA 0.393 63.522 63.100 0.049 0.000 0.784 118 P CB 0.491 32.214 31.700 0.038 0.000 0.923 119 G N 0.503 109.346 108.800 0.072 0.000 2.179 119 G HA2 -0.131 3.830 3.960 0.001 0.000 0.257 119 G HA3 -0.131 3.830 3.960 0.001 0.000 0.257 119 G C 0.419 175.400 174.900 0.135 0.000 1.010 119 G CA 0.076 45.230 45.100 0.090 0.000 0.736 119 G HN 0.828 nan 8.290 nan 0.000 0.513 120 A N -0.628 122.285 122.820 0.156 0.000 2.322 120 A HA 0.718 5.039 4.320 0.001 0.000 0.269 120 A C 0.087 177.838 177.584 0.278 0.000 1.094 120 A CA -0.483 51.708 52.037 0.256 0.000 0.807 120 A CB 0.605 19.770 19.000 0.275 0.000 1.047 120 A HN 1.148 nan 8.150 nan 0.000 0.487 121 F N 1.477 121.527 119.950 0.166 0.000 2.484 121 F HA 0.251 4.778 4.527 0.001 0.000 0.360 121 F C 0.687 176.463 175.800 -0.040 0.000 1.101 121 F CA -0.206 57.756 58.000 -0.062 0.000 1.251 121 F CB 0.515 39.329 39.000 -0.311 0.000 1.132 121 F HN 0.631 nan 8.300 nan 0.000 0.570 122 N N 5.338 123.495 118.700 -0.905 0.000 2.439 122 N HA 0.061 4.802 4.740 0.001 0.000 0.243 122 N C -0.478 174.635 175.510 -0.661 0.000 1.088 122 N CA -0.173 52.563 53.050 -0.523 0.000 0.940 122 N CB 0.009 38.247 38.487 -0.414 0.000 1.180 122 N HN 0.652 nan 8.380 nan 0.000 0.505 123 W N 1.884 123.174 121.300 -0.017 0.000 3.353 123 W HA 0.091 4.752 4.660 0.001 0.000 0.304 123 W C 2.106 178.690 176.519 0.108 0.000 1.273 123 W CA -0.206 57.165 57.345 0.043 0.000 1.773 123 W CB 0.089 29.488 29.460 -0.102 0.000 1.095 123 W HN 0.627 nan 8.180 nan 0.000 0.676 124 S N 0.328 116.116 115.700 0.147 0.000 2.374 124 S HA -0.306 4.165 4.470 0.001 0.000 0.227 124 S C 1.880 176.330 174.600 -0.250 0.000 1.037 124 S CA 1.329 59.392 58.200 -0.228 0.000 1.024 124 S CB -0.454 62.300 63.200 -0.743 0.000 0.861 124 S HN 0.122 nan 8.310 nan 0.000 0.456 125 M N 0.325 119.862 119.600 -0.105 0.000 2.080 125 M HA -0.070 4.411 4.480 0.001 0.000 0.260 125 M C 2.177 178.483 176.300 0.011 0.000 1.068 125 M CA 1.615 56.859 55.300 -0.094 0.000 1.109 125 M CB -1.569 30.980 32.600 -0.085 0.000 1.342 125 M HN 0.377 nan 8.290 nan 0.000 0.405 126 Y N 0.618 120.992 120.300 0.124 0.000 2.242 126 Y HA -0.124 4.427 4.550 0.001 0.000 0.291 126 Y C 2.821 178.836 175.900 0.191 0.000 1.137 126 Y CA 1.567 59.789 58.100 0.204 0.000 1.181 126 Y CB -0.834 37.835 38.460 0.347 0.000 0.989 126 Y HN 0.261 nan 8.280 nan 0.000 0.527 127 S N -0.162 115.740 115.700 0.337 0.000 2.356 127 S HA -0.250 4.221 4.470 0.001 0.000 0.223 127 S C 1.883 176.633 174.600 0.249 0.000 1.032 127 S CA 1.514 59.899 58.200 0.308 0.000 1.005 127 S CB -0.417 63.042 63.200 0.433 0.000 0.867 127 S HN 0.531 nan 8.310 nan 0.000 0.449 128 Q N 0.040 119.912 119.800 0.122 0.000 2.050 128 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 128 Q C 2.115 178.168 176.000 0.088 0.000 0.980 128 Q CA 1.702 57.553 55.803 0.079 0.000 0.840 128 Q CB -0.292 28.372 28.738 -0.123 0.000 0.898 128 Q HN 0.630 nan 8.270 nan 0.000 0.424 129 H N 0.255 119.327 119.070 0.004 0.000 2.353 129 H HA -0.068 4.488 4.556 0.001 0.000 0.300 129 H C 1.906 177.251 175.328 0.029 0.000 1.090 129 H CA 1.642 57.684 56.048 -0.011 0.000 1.327 129 H CB -0.067 29.652 29.762 -0.071 0.000 1.383 129 H HN 0.301 nan 8.280 nan 0.000 0.508 130 A N -0.379 122.533 122.820 0.153 0.000 1.877 130 A HA -0.205 4.116 4.320 0.001 0.000 0.216 130 A C 2.696 180.307 177.584 0.045 0.000 1.186 130 A CA 1.577 53.676 52.037 0.105 0.000 0.620 130 A CB -1.211 17.875 19.000 0.143 0.000 0.822 130 A HN 0.641 nan 8.150 nan 0.000 0.443 131 C N -1.374 117.973 119.300 0.078 0.000 2.425 131 C HA -0.041 4.420 4.460 0.001 0.000 0.277 131 C C 2.534 177.529 174.990 0.009 0.000 1.280 131 C CA 1.051 60.109 59.018 0.067 0.000 1.744 131 C CB -1.436 26.383 27.740 0.132 0.000 1.989 131 C HN 0.677 nan 8.230 nan 0.000 0.491 132 L N 0.999 122.197 121.223 -0.042 0.000 2.017 132 L HA -0.066 4.274 4.340 0.001 0.000 0.208 132 L C 2.237 179.028 176.870 -0.130 0.000 1.073 132 L CA 1.898 56.676 54.840 -0.104 0.000 0.745 132 L CB -0.625 41.315 42.059 -0.198 0.000 0.894 132 L HN 0.313 nan 8.230 nan 0.000 0.432 133 I N -0.621 119.842 120.570 -0.179 0.000 2.142 133 I HA -0.292 3.879 4.170 0.001 0.000 0.240 133 I C 2.366 178.446 176.117 -0.062 0.000 1.078 133 I CA 1.534 62.754 61.300 -0.133 0.000 1.343 133 I CB -0.463 37.469 38.000 -0.113 0.000 1.046 133 I HN 0.324 nan 8.210 nan 0.000 0.405 134 E N 0.767 120.946 120.200 -0.034 0.000 2.209 134 E HA -0.139 4.212 4.350 0.001 0.000 0.196 134 E C 1.305 177.900 176.600 -0.009 0.000 0.993 134 E CA 0.749 57.143 56.400 -0.009 0.000 0.819 134 E CB -0.219 29.488 29.700 0.012 0.000 0.745 134 E HN 0.633 nan 8.360 nan 0.000 0.477 135 G N 1.400 110.191 108.800 -0.016 0.000 2.323 135 G HA2 -0.336 3.625 3.960 0.001 0.000 0.292 135 G HA3 -0.336 3.625 3.960 0.001 0.000 0.292 135 G C 0.399 175.297 174.900 -0.002 0.000 1.040 135 G CA 0.801 45.894 45.100 -0.011 0.000 0.942 135 G HN 0.244 nan 8.290 nan 0.000 0.506 136 K N -0.559 119.843 120.400 0.003 0.000 2.387 136 K HA 0.408 4.728 4.320 0.001 0.000 0.203 136 K C 1.862 178.465 176.600 0.004 0.000 1.030 136 K CA 0.233 56.522 56.287 0.003 0.000 1.099 136 K CB 0.488 32.990 32.500 0.004 0.000 0.863 136 K HN 1.237 nan 8.250 nan 0.000 0.529 137 G N 2.429 111.234 108.800 0.009 0.000 2.155 137 G HA2 -0.345 3.615 3.960 0.001 0.000 0.257 137 G HA3 -0.345 3.615 3.960 0.001 0.000 0.257 137 G C -0.137 174.772 174.900 0.016 0.000 0.983 137 G CA 0.540 45.647 45.100 0.012 0.000 0.676 137 G HN 0.489 nan 8.290 nan 0.000 0.528 138 E N 0.563 120.776 120.200 0.022 0.000 2.316 138 E HA 0.414 4.765 4.350 0.001 0.000 0.275 138 E C 1.402 178.032 176.600 0.050 0.000 1.029 138 E CA -0.397 56.018 56.400 0.024 0.000 0.871 138 E CB 0.233 29.949 29.700 0.027 0.000 1.022 138 E HN 0.680 nan 8.360 nan 0.000 0.418 139 C N 5.280 124.593 119.300 0.021 0.000 2.595 139 C HA 0.292 4.753 4.460 0.001 0.000 0.384 139 C C 1.797 176.822 174.990 0.057 0.000 1.289 139 C CA -0.673 58.360 59.018 0.024 0.000 2.372 139 C CB -0.243 27.442 27.740 -0.092 0.000 2.593 139 C HN 1.071 nan 8.230 nan 0.000 0.639 140 W N 0.996 122.328 121.300 0.053 0.000 2.467 140 W HA 0.013 4.673 4.660 0.001 0.000 0.275 140 W C 1.408 177.981 176.519 0.090 0.000 1.239 140 W CA 1.029 58.423 57.345 0.082 0.000 1.266 140 W CB -1.192 28.332 29.460 0.106 0.000 1.112 140 W HN 0.759 nan 8.180 nan 0.000 0.576 141 Q N 1.339 120.743 119.800 -0.660 0.000 2.119 141 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 141 Q C 1.730 177.612 176.000 -0.195 0.000 0.972 141 Q CA 2.202 57.663 55.803 -0.572 0.000 0.847 141 Q CB -0.524 27.775 28.738 -0.732 0.000 0.903 141 Q HN 0.153 nan 8.270 nan 0.000 0.433 142 D N 0.071 120.388 120.400 -0.137 0.000 2.149 142 D HA -0.132 4.509 4.640 0.001 0.000 0.201 142 D C 1.680 177.985 176.300 0.008 0.000 0.972 142 D CA 1.001 54.964 54.000 -0.060 0.000 0.835 142 D CB -0.086 40.684 40.800 -0.051 0.000 0.966 142 D HN 0.068 nan 8.370 nan 0.000 0.476 143 K N 1.563 122.000 120.400 0.061 0.000 2.009 143 K HA -0.160 4.161 4.320 0.001 0.000 0.210 143 K C 1.776 178.473 176.600 0.161 0.000 1.049 143 K CA 1.403 57.760 56.287 0.117 0.000 0.929 143 K CB -0.153 32.454 32.500 0.179 0.000 0.714 143 K HN 0.102 nan 8.250 nan 0.000 0.440 144 E N -0.152 120.185 120.200 0.228 0.000 2.106 144 E HA -0.172 4.179 4.350 0.001 0.000 0.192 144 E C 2.305 178.990 176.600 0.141 0.000 0.984 144 E CA 0.793 57.383 56.400 0.316 0.000 0.806 144 E CB -0.136 29.808 29.700 0.408 0.000 0.750 144 E HN 0.274 nan 8.360 nan 0.000 0.458 145 R N 1.033 121.558 120.500 0.042 0.000 2.083 145 R HA -0.202 4.138 4.340 0.001 0.000 0.237 145 R C 2.458 178.765 176.300 0.012 0.000 1.137 145 R CA 1.748 57.839 56.100 -0.015 0.000 0.951 145 R CB -0.133 30.141 30.300 -0.043 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.434 146 Q N 0.262 120.081 119.800 0.032 0.000 2.170 146 Q HA -0.177 4.163 4.340 0.001 0.000 0.203 146 Q C 2.036 178.069 176.000 0.055 0.000 0.976 146 Q CA 1.260 57.082 55.803 0.031 0.000 0.858 146 Q CB -0.006 28.746 28.738 0.024 0.000 0.907 146 Q HN 0.259 nan 8.270 nan 0.000 0.433 147 L N 0.649 121.933 121.223 0.102 0.000 2.044 147 L HA -0.088 4.253 4.340 0.001 0.000 0.205 147 L C 2.215 179.170 176.870 0.142 0.000 1.075 147 L CA 1.622 56.541 54.840 0.132 0.000 0.747 147 L CB -0.353 41.836 42.059 0.216 0.000 0.903 147 L HN 0.088 nan 8.230 nan 0.000 0.435 148 R N -0.475 120.101 120.500 0.127 0.000 2.105 148 R HA -0.128 4.212 4.340 0.001 0.000 0.239 148 R C 2.132 178.450 176.300 0.030 0.000 1.135 148 R CA 1.335 57.466 56.100 0.052 0.000 0.967 148 R CB -0.591 29.651 30.300 -0.097 0.000 0.861 148 R HN 0.541 nan 8.270 nan 0.000 0.442 149 A N 0.918 123.750 122.820 0.021 0.000 1.930 149 A HA -0.075 4.246 4.320 0.001 0.000 0.215 149 A C 1.958 179.557 177.584 0.026 0.000 1.176 149 A CA 0.759 52.804 52.037 0.013 0.000 0.632 149 A CB -0.151 18.850 19.000 0.002 0.000 0.819 149 A HN 0.181 nan 8.150 nan 0.000 0.445 150 R N -0.614 119.909 120.500 0.038 0.000 2.276 150 R HA 0.092 4.433 4.340 0.001 0.000 0.203 150 R C -0.391 175.937 176.300 0.047 0.000 1.017 150 R CA 0.129 56.256 56.100 0.045 0.000 1.010 150 R CB -0.053 30.280 30.300 0.055 0.000 0.900 150 R HN 0.276 nan 8.270 nan 0.000 0.469 151 V N 2.721 122.664 119.914 0.049 0.000 2.372 151 V HA 0.030 4.151 4.120 0.001 0.000 0.261 151 V C 0.754 176.870 176.094 0.036 0.000 1.055 151 V CA 0.052 62.378 62.300 0.044 0.000 0.930 151 V CB 1.214 33.075 31.823 0.064 0.000 1.031 151 V HN 0.105 nan 8.190 nan 0.000 0.479 152 K N 4.509 124.926 120.400 0.028 0.000 2.021 152 K HA 0.112 4.433 4.320 0.001 0.000 0.205 152 K C 0.868 177.480 176.600 0.020 0.000 1.047 152 K CA 1.063 57.364 56.287 0.023 0.000 0.943 152 K CB 0.071 32.584 32.500 0.022 0.000 0.725 152 K HN 0.690 nan 8.250 nan 0.000 0.439 153 R N -0.450 120.060 120.500 0.017 0.000 2.764 153 R HA 0.431 4.771 4.340 0.001 0.000 0.270 153 R C -1.175 175.131 176.300 0.009 0.000 1.014 153 R CA -0.706 55.402 56.100 0.013 0.000 0.904 153 R CB 1.005 31.310 30.300 0.008 0.000 1.236 153 R HN -0.201 nan 8.270 nan 0.000 0.466 154 V N 3.143 123.062 119.914 0.008 0.000 2.304 154 V HA 0.373 4.493 4.120 0.001 0.000 0.278 154 V C 0.162 176.252 176.094 -0.008 0.000 1.018 154 V CA -0.638 61.663 62.300 0.001 0.000 0.814 154 V CB 0.867 32.698 31.823 0.013 0.000 1.021 154 V HN 0.485 nan 8.190 nan 0.000 0.440 155 L N 5.737 126.951 121.223 -0.015 0.000 2.352 155 L HA 0.638 4.979 4.340 0.001 0.000 0.269 155 L C -2.455 174.398 176.870 -0.028 0.000 1.034 155 L CA -2.086 52.742 54.840 -0.019 0.000 0.806 155 L CB 1.646 43.697 42.059 -0.014 0.000 1.244 155 L HN 0.320 nan 8.230 nan 0.000 0.447 156 P HA 0.428 nan 4.420 nan 0.000 0.276 156 P C -1.030 176.258 177.300 -0.020 0.000 1.244 156 P CA -0.212 62.858 63.100 -0.050 0.000 0.801 156 P CB 1.197 32.852 31.700 -0.075 0.000 1.006 157 I N 0.516 121.091 120.570 0.008 0.000 2.984 157 I HA 0.403 4.573 4.170 0.001 0.000 0.303 157 I C -1.964 174.229 176.117 0.127 0.000 1.381 157 I CA -0.551 60.773 61.300 0.040 0.000 0.988 157 I CB 2.502 40.505 38.000 0.004 0.000 1.307 157 I HN 0.203 nan 8.210 nan 0.000 0.460 158 D N 5.148 125.607 120.400 0.098 0.000 2.328 158 D HA 0.170 4.810 4.640 0.001 0.000 0.243 158 D C 0.633 176.941 176.300 0.013 0.000 1.324 158 D CA -0.272 53.786 54.000 0.097 0.000 0.966 158 D CB 1.750 42.669 40.800 0.198 0.000 1.324 158 D HN 0.385 nan 8.370 nan 0.000 0.549 159 V N 1.350 121.193 119.914 -0.118 0.000 3.284 159 V HA -0.123 3.998 4.120 0.001 0.000 0.273 159 V C 1.292 177.339 176.094 -0.079 0.000 1.178 159 V CA 1.340 63.572 62.300 -0.112 0.000 1.177 159 V CB -1.189 30.503 31.823 -0.219 0.000 0.793 159 V HN 0.513 nan 8.190 nan 0.000 0.536 160 H N -1.159 117.883 119.070 -0.046 0.000 2.486 160 H HA 0.201 4.758 4.556 0.001 0.000 0.287 160 H C 0.812 176.217 175.328 0.129 0.000 1.010 160 H CA 0.040 56.032 56.048 -0.092 0.000 1.324 160 H CB 0.356 30.070 29.762 -0.081 0.000 1.446 160 H HN 0.404 nan 8.280 nan 0.000 0.537 161 Q N 1.403 121.383 119.800 0.301 0.000 2.297 161 Q HA 0.026 4.366 4.340 0.001 0.000 0.267 161 Q C -1.865 174.318 176.000 0.305 0.000 1.006 161 Q CA -1.726 54.228 55.803 0.253 0.000 0.896 161 Q CB 0.951 29.779 28.738 0.149 0.000 1.186 161 Q HN 0.254 nan 8.270 nan 0.000 0.392 162 P HA -0.176 nan 4.420 nan 0.000 0.220 162 P C 0.002 177.164 177.300 -0.229 0.000 1.142 162 P CA 1.734 64.588 63.100 -0.410 0.000 0.801 162 P CB 0.312 31.861 31.700 -0.252 0.000 0.764 163 Q N -2.085 117.684 119.800 -0.051 0.000 3.090 163 Q HA 0.311 4.652 4.340 0.001 0.000 0.241 163 Q C -2.311 173.703 176.000 0.023 0.000 0.958 163 Q CA -1.611 54.177 55.803 -0.025 0.000 0.715 163 Q CB 0.052 28.775 28.738 -0.025 0.000 1.298 163 Q HN 0.021 nan 8.270 nan 0.000 0.468 164 P HA -0.283 nan 4.420 nan 0.000 0.219 164 P C 1.180 178.500 177.300 0.034 0.000 1.159 164 P CA 1.574 64.706 63.100 0.053 0.000 0.944 164 P CB 0.290 32.013 31.700 0.039 0.000 0.792 165 L N -3.045 118.188 121.223 0.017 0.000 2.179 165 L HA 0.121 4.462 4.340 0.001 0.000 0.208 165 L C 1.119 177.994 176.870 0.009 0.000 1.096 165 L CA 0.507 55.352 54.840 0.009 0.000 0.779 165 L CB -1.487 40.573 42.059 0.001 0.000 0.922 165 L HN 0.141 nan 8.230 nan 0.000 0.443 166 G N 0.185 108.991 108.800 0.009 0.000 3.188 166 G HA2 0.046 4.007 3.960 0.001 0.000 0.683 166 G HA3 0.046 4.007 3.960 0.001 0.000 0.683 166 G C 0.412 175.313 174.900 0.002 0.000 1.164 166 G CA 0.065 45.169 45.100 0.007 0.000 1.059 166 G HN 0.875 nan 8.290 nan 0.000 0.570 167 A N 1.079 123.898 122.820 -0.001 0.000 5.699 167 A HA 0.381 4.701 4.320 0.001 0.000 0.280 167 A C 1.978 179.561 177.584 -0.002 0.000 2.071 167 A CA 1.869 53.905 52.037 -0.002 0.000 0.714 167 A CB -1.240 17.759 19.000 -0.000 0.000 1.162 167 A HN 2.954 nan 8.150 nan 0.000 0.363 168 G N 0.322 109.121 108.800 -0.002 0.000 2.508 168 G HA2 0.572 4.532 3.960 0.001 0.000 0.301 168 G HA3 0.572 4.532 3.960 0.001 0.000 0.301 168 G C 0.246 175.145 174.900 -0.001 0.000 0.965 168 G CA 1.201 46.300 45.100 -0.001 0.000 1.339 168 G HN 2.026 nan 8.290 nan 0.000 0.455 169 S N 2.640 118.339 115.700 -0.001 0.000 2.462 169 S HA 0.486 4.956 4.470 0.001 0.000 0.294 169 S C -1.724 172.876 174.600 0.001 0.000 1.144 169 S CA -1.439 56.761 58.200 -0.001 0.000 1.088 169 S CB 2.424 65.623 63.200 -0.001 0.000 1.009 169 S HN 0.161 nan 8.310 nan 0.000 0.484 170 P HA 0.098 nan 4.420 nan 0.000 0.234 170 P C -0.061 177.242 177.300 0.005 0.000 1.162 170 P CA 0.647 63.748 63.100 0.003 0.000 0.759 170 P CB -0.251 31.450 31.700 0.002 0.000 0.813 171 A N 0.793 123.615 122.820 0.004 0.000 2.269 171 A HA 0.409 4.729 4.320 0.001 0.000 0.302 171 A C -2.146 175.444 177.584 0.009 0.000 1.266 171 A CA -1.544 50.496 52.037 0.005 0.000 0.894 171 A CB -0.150 18.850 19.000 0.001 0.000 1.147 171 A HN -0.036 nan 8.150 nan 0.000 0.537 172 P HA 0.241 nan 4.420 nan 0.000 0.252 172 P C -0.040 177.273 177.300 0.022 0.000 1.635 172 P CA 0.695 63.808 63.100 0.021 0.000 1.206 172 P CB -0.264 31.455 31.700 0.030 0.000 1.911 173 L N 3.874 125.106 121.223 0.015 0.000 2.379 173 L HA 0.733 5.073 4.340 0.001 0.000 0.269 173 L C -1.346 175.532 176.870 0.013 0.000 1.084 173 L CA -1.825 53.023 54.840 0.013 0.000 0.802 173 L CB -0.580 41.482 42.059 0.005 0.000 1.175 173 L HN 0.166 nan 8.230 nan 0.000 0.448 174 P HA 0.624 nan 4.420 nan 0.000 0.282 174 P C -0.342 176.978 177.300 0.033 0.000 1.249 174 P CA 0.077 63.187 63.100 0.016 0.000 0.806 174 P CB 1.377 33.083 31.700 0.009 0.000 0.984 175 A N 1.868 124.708 122.820 0.035 0.000 2.272 175 A HA 0.230 4.550 4.320 0.001 0.000 0.275 175 A C 0.619 178.254 177.584 0.085 0.000 1.096 175 A CA -0.246 51.824 52.037 0.054 0.000 0.822 175 A CB -0.040 18.974 19.000 0.024 0.000 1.088 175 A HN 0.556 nan 8.150 nan 0.000 0.495 176 D N -0.712 119.776 120.400 0.145 0.000 2.327 176 D HA 0.421 5.061 4.640 0.001 0.000 0.205 176 D C 0.339 176.779 176.300 0.233 0.000 0.989 176 D CA 1.518 55.649 54.000 0.218 0.000 0.873 176 D CB 0.379 41.387 40.800 0.346 0.000 0.955 176 D HN 0.745 nan 8.370 nan 0.000 0.515 177 A N 0.045 122.933 122.820 0.113 0.000 2.594 177 A HA 0.691 5.011 4.320 0.001 0.000 0.295 177 A C -1.795 175.745 177.584 -0.074 0.000 1.071 177 A CA -0.629 51.432 52.037 0.040 0.000 0.685 177 A CB 1.110 20.086 19.000 -0.039 0.000 1.285 177 A HN 0.055 nan 8.150 nan 0.000 0.405 178 L N 1.168 122.377 121.223 -0.024 0.000 2.386 178 L HA 0.726 5.067 4.340 0.001 0.000 0.271 178 L C -1.043 175.787 176.870 -0.067 0.000 0.993 178 L CA -1.052 53.758 54.840 -0.049 0.000 0.819 178 L CB 2.135 44.194 42.059 0.000 0.000 1.294 178 L HN 0.470 nan 8.230 nan 0.000 0.414 179 V N 1.470 121.331 119.914 -0.088 0.000 2.588 179 V HA 0.624 4.745 4.120 0.001 0.000 0.304 179 V C -0.499 175.538 176.094 -0.095 0.000 1.042 179 V CA -0.386 61.863 62.300 -0.084 0.000 0.877 179 V CB 2.008 33.782 31.823 -0.082 0.000 0.996 179 V HN 0.767 nan 8.190 nan 0.000 0.425 180 S N 3.103 118.746 115.700 -0.096 0.000 2.603 180 S HA 0.816 5.287 4.470 0.001 0.000 0.274 180 S C -0.915 173.621 174.600 -0.107 0.000 1.168 180 S CA 0.061 58.206 58.200 -0.093 0.000 0.963 180 S CB 1.390 64.541 63.200 -0.081 0.000 1.078 180 S HN 1.281 nan 8.310 nan 0.000 0.477 181 A N 3.081 125.854 122.820 -0.079 0.000 2.343 181 A HA 0.795 5.115 4.320 0.001 0.000 0.308 181 A C -0.234 177.399 177.584 0.081 0.000 1.092 181 A CA -0.599 51.374 52.037 -0.107 0.000 0.751 181 A CB -0.099 18.932 19.000 0.052 0.000 1.203 181 A HN 1.432 nan 8.150 nan 0.000 0.452 182 F N 0.370 120.338 119.950 0.031 0.000 3.067 182 F HA -0.293 4.234 4.527 0.001 0.000 0.279 182 F C 1.391 177.231 175.800 0.066 0.000 0.945 182 F CA 0.870 58.905 58.000 0.058 0.000 0.948 182 F CB -1.721 37.334 39.000 0.091 0.000 0.898 182 F HN 0.705 nan 8.300 nan 0.000 0.746 183 C N -0.406 118.982 119.300 0.146 0.000 2.617 183 C HA 0.206 4.666 4.460 0.001 0.000 0.297 183 C C 2.573 177.617 174.990 0.090 0.000 1.689 183 C CA 0.786 59.846 59.018 0.071 0.000 2.073 183 C CB -1.015 26.711 27.740 -0.024 0.000 1.751 183 C HN 0.527 nan 8.230 nan 0.000 0.731 184 L N 2.335 123.616 121.223 0.096 0.000 1.978 184 L HA -0.182 4.159 4.340 0.001 0.000 0.218 184 L C 2.839 179.960 176.870 0.418 0.000 1.075 184 L CA 2.573 57.495 54.840 0.137 0.000 0.767 184 L CB -1.090 40.950 42.059 -0.031 0.000 0.890 184 L HN 0.619 nan 8.230 nan 0.000 0.434 185 E N 0.961 121.492 120.200 0.552 0.000 2.268 185 E HA -0.175 4.175 4.350 0.001 0.000 0.195 185 E C 1.828 178.615 176.600 0.313 0.000 0.995 185 E CA 1.365 57.998 56.400 0.389 0.000 0.836 185 E CB -0.078 29.755 29.700 0.222 0.000 0.763 185 E HN 0.462 nan 8.360 nan 0.000 0.491 186 A N 1.311 124.329 122.820 0.329 0.000 2.218 186 A HA 0.153 4.474 4.320 0.001 0.000 0.209 186 A C 1.979 179.798 177.584 0.392 0.000 1.168 186 A CA 0.715 53.001 52.037 0.415 0.000 0.804 186 A CB 0.037 19.332 19.000 0.492 0.000 0.834 186 A HN 0.269 nan 8.150 nan 0.000 0.482 187 V N -4.249 115.804 119.914 0.231 0.000 3.432 187 V HA 0.361 4.481 4.120 0.001 0.000 0.298 187 V C 0.113 176.325 176.094 0.197 0.000 1.464 187 V CA 0.068 62.448 62.300 0.133 0.000 1.046 187 V CB -0.047 31.654 31.823 -0.203 0.000 0.887 187 V HN 0.129 nan 8.190 nan 0.000 0.441 188 S N 3.450 119.304 115.700 0.257 0.000 2.449 188 S HA 0.541 5.011 4.470 0.001 0.000 0.310 188 S C -1.639 173.083 174.600 0.203 0.000 1.096 188 S CA -0.701 57.676 58.200 0.296 0.000 1.095 188 S CB 1.993 65.402 63.200 0.349 0.000 1.007 188 S HN 0.384 nan 8.310 nan 0.000 0.474 189 P HA -0.006 nan 4.420 nan 0.000 0.225 189 P C -0.278 177.070 177.300 0.079 0.000 1.156 189 P CA 0.960 64.116 63.100 0.093 0.000 0.787 189 P CB -0.119 31.612 31.700 0.052 0.000 0.802 190 D N -3.193 117.258 120.400 0.085 0.000 2.615 190 D HA 0.095 4.736 4.640 0.001 0.000 0.267 190 D C 0.933 177.289 176.300 0.094 0.000 1.236 190 D CA -0.894 53.146 54.000 0.067 0.000 0.839 190 D CB 0.103 40.929 40.800 0.042 0.000 1.380 190 D HN -0.353 nan 8.370 nan 0.000 0.433 191 L N 0.363 121.621 121.223 0.058 0.000 2.043 191 L HA -0.180 4.161 4.340 0.001 0.000 0.212 191 L C 2.146 179.107 176.870 0.152 0.000 1.075 191 L CA 2.676 57.560 54.840 0.073 0.000 0.752 191 L CB -1.204 40.865 42.059 0.017 0.000 0.891 191 L HN 0.768 nan 8.230 nan 0.000 0.432 192 A N -1.462 121.415 122.820 0.095 0.000 1.902 192 A HA -0.221 4.100 4.320 0.001 0.000 0.217 192 A C 2.524 180.156 177.584 0.081 0.000 1.181 192 A CA 1.870 53.955 52.037 0.080 0.000 0.623 192 A CB -0.737 18.289 19.000 0.042 0.000 0.818 192 A HN 0.497 nan 8.150 nan 0.000 0.443 193 S N -1.723 114.024 115.700 0.079 0.000 2.399 193 S HA -0.134 4.336 4.470 0.001 0.000 0.231 193 S C 1.677 176.352 174.600 0.125 0.000 1.022 193 S CA 1.444 59.672 58.200 0.047 0.000 0.983 193 S CB -0.528 62.688 63.200 0.026 0.000 0.803 193 S HN 0.574 nan 8.310 nan 0.000 0.480 194 F N 2.237 122.207 119.950 0.034 0.000 2.084 194 F HA -0.024 4.504 4.527 0.001 0.000 0.296 194 F C 2.446 178.258 175.800 0.020 0.000 1.111 194 F CA 2.113 60.137 58.000 0.040 0.000 1.224 194 F CB -0.888 38.135 39.000 0.038 0.000 0.991 194 F HN 0.237 nan 8.300 nan 0.000 0.471 195 Q N 0.809 120.701 119.800 0.153 0.000 2.096 195 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 195 Q C 2.285 178.265 176.000 -0.033 0.000 0.982 195 Q CA 2.024 57.854 55.803 0.045 0.000 0.850 195 Q CB -0.315 28.492 28.738 0.115 0.000 0.901 195 Q HN 0.415 nan 8.270 nan 0.000 0.422 196 R N -0.658 119.827 120.500 -0.026 0.000 2.075 196 R HA -0.003 4.337 4.340 0.001 0.000 0.232 196 R C 2.300 178.491 176.300 -0.182 0.000 1.126 196 R CA 1.108 57.178 56.100 -0.050 0.000 0.963 196 R CB -0.522 29.736 30.300 -0.070 0.000 0.858 196 R HN 0.357 nan 8.270 nan 0.000 0.435 197 A N 1.173 123.850 122.820 -0.239 0.000 1.978 197 A HA -0.160 4.161 4.320 0.001 0.000 0.220 197 A C 2.032 179.505 177.584 -0.184 0.000 1.170 197 A CA 1.057 52.934 52.037 -0.266 0.000 0.636 197 A CB -0.380 18.516 19.000 -0.174 0.000 0.810 197 A HN 0.240 nan 8.150 nan 0.000 0.448 198 L N -0.086 120.996 121.223 -0.235 0.000 2.141 198 L HA -0.109 4.232 4.340 0.001 0.000 0.209 198 L C 1.457 178.333 176.870 0.010 0.000 1.094 198 L CA 2.201 56.935 54.840 -0.175 0.000 0.763 198 L CB -0.524 41.385 42.059 -0.250 0.000 0.908 198 L HN 0.338 nan 8.230 nan 0.000 0.437 199 D N -1.458 118.980 120.400 0.063 0.000 2.149 199 D HA -0.163 4.477 4.640 0.001 0.000 0.201 199 D C 1.896 178.297 176.300 0.168 0.000 0.972 199 D CA 1.167 55.240 54.000 0.123 0.000 0.835 199 D CB -0.191 40.696 40.800 0.146 0.000 0.966 199 D HN 0.444 nan 8.370 nan 0.000 0.476 200 H N 0.726 119.786 119.070 -0.017 0.000 2.456 200 H HA -0.035 4.521 4.556 0.001 0.000 0.296 200 H C 2.164 177.483 175.328 -0.016 0.000 1.079 200 H CA 0.771 56.812 56.048 -0.011 0.000 1.322 200 H CB -0.304 29.457 29.762 0.000 0.000 1.388 200 H HN 0.382 nan 8.280 nan 0.000 0.538 201 I N -3.635 116.996 120.570 0.103 0.000 3.265 201 I HA 0.060 4.230 4.170 0.001 0.000 0.282 201 I C 1.492 177.644 176.117 0.058 0.000 1.207 201 I CA 0.636 61.966 61.300 0.050 0.000 1.449 201 I CB -0.076 37.932 38.000 0.013 0.000 1.121 201 I HN -0.148 nan 8.210 nan 0.000 0.442 202 T N 1.629 116.230 114.554 0.079 0.000 2.977 202 T HA -0.123 4.227 4.350 0.001 0.000 0.271 202 T C 1.975 176.669 174.700 -0.010 0.000 1.105 202 T CA 2.060 64.200 62.100 0.065 0.000 1.116 202 T CB -0.522 68.362 68.868 0.026 0.000 0.878 202 T HN 0.709 nan 8.240 nan 0.000 0.509 203 T N 0.904 115.453 114.554 -0.008 0.000 2.812 203 T HA 0.005 4.355 4.350 0.001 0.000 0.264 203 T C 1.778 176.467 174.700 -0.019 0.000 1.042 203 T CA 0.598 62.680 62.100 -0.031 0.000 1.140 203 T CB -0.575 68.266 68.868 -0.045 0.000 0.870 203 T HN 0.196 nan 8.240 nan 0.000 0.445 204 L N 0.461 121.682 121.223 -0.003 0.000 2.549 204 L HA 0.333 4.673 4.340 0.001 0.000 0.229 204 L C 0.756 177.631 176.870 0.008 0.000 1.158 204 L CA 0.524 55.365 54.840 0.002 0.000 0.842 204 L CB -0.938 41.124 42.059 0.005 0.000 0.952 204 L HN 0.328 nan 8.230 nan 0.000 0.452 205 L N 0.516 121.745 121.223 0.011 0.000 2.282 205 L HA 0.343 4.684 4.340 0.001 0.000 0.288 205 L C 0.464 177.330 176.870 -0.006 0.000 1.033 205 L CA -0.409 54.443 54.840 0.020 0.000 0.807 205 L CB 0.617 42.709 42.059 0.055 0.000 1.209 205 L HN 0.098 nan 8.230 nan 0.000 0.423 206 R N 6.094 126.599 120.500 0.008 0.000 2.590 206 R HA 0.257 4.598 4.340 0.001 0.000 0.274 206 R C -2.504 173.779 176.300 -0.027 0.000 1.061 206 R CA -1.021 55.077 56.100 -0.004 0.000 1.081 206 R CB 0.105 30.418 30.300 0.020 0.000 0.984 206 R HN 0.448 nan 8.270 nan 0.000 0.448 207 P HA -0.014 nan 4.420 nan 0.000 0.267 207 P C 0.274 177.536 177.300 -0.063 0.000 1.195 207 P CA 1.488 64.545 63.100 -0.071 0.000 0.773 207 P CB 0.325 31.988 31.700 -0.060 0.000 0.837 208 G N 0.971 109.714 108.800 -0.096 0.000 2.196 208 G HA2 -0.204 3.757 3.960 0.001 0.000 0.268 208 G HA3 -0.204 3.757 3.960 0.001 0.000 0.268 208 G C 0.693 175.500 174.900 -0.154 0.000 0.975 208 G CA 0.073 45.109 45.100 -0.107 0.000 0.648 208 G HN 0.900 nan 8.290 nan 0.000 0.538 209 G N -1.219 107.517 108.800 -0.107 0.000 2.616 209 G HA2 0.535 4.495 3.960 0.001 0.000 0.268 209 G HA3 0.535 4.495 3.960 0.001 0.000 0.268 209 G C -0.396 174.420 174.900 -0.140 0.000 1.213 209 G CA -0.445 44.625 45.100 -0.049 0.000 0.926 209 G HN 0.400 nan 8.290 nan 0.000 0.523 210 H N -0.808 118.376 119.070 0.190 0.000 2.524 210 H HA 0.440 4.996 4.556 0.001 0.000 0.353 210 H C -0.941 174.479 175.328 0.153 0.000 1.136 210 H CA -0.463 55.719 56.048 0.222 0.000 1.193 210 H CB 2.252 32.177 29.762 0.271 0.000 1.558 210 H HN 0.293 nan 8.280 nan 0.000 0.515 211 L N 3.823 125.198 121.223 0.254 0.000 2.356 211 L HA 0.376 4.717 4.340 0.001 0.000 0.277 211 L C -1.427 175.437 176.870 -0.010 0.000 0.996 211 L CA -0.421 54.443 54.840 0.040 0.000 0.822 211 L CB 0.994 42.929 42.059 -0.206 0.000 1.256 211 L HN 0.452 nan 8.230 nan 0.000 0.413 212 L N 6.258 127.434 121.223 -0.078 0.000 2.294 212 L HA 0.501 4.841 4.340 0.001 0.000 0.283 212 L C -1.077 175.687 176.870 -0.177 0.000 1.015 212 L CA -0.596 54.145 54.840 -0.164 0.000 0.831 212 L CB 1.595 43.580 42.059 -0.123 0.000 1.217 212 L HN 0.497 nan 8.230 nan 0.000 0.420 213 L N 5.324 126.389 121.223 -0.263 0.000 2.333 213 L HA 0.617 4.958 4.340 0.001 0.000 0.280 213 L C -0.662 176.079 176.870 -0.215 0.000 1.004 213 L CA -0.026 54.717 54.840 -0.162 0.000 0.820 213 L CB 1.630 43.661 42.059 -0.046 0.000 1.247 213 L HN 0.381 nan 8.230 nan 0.000 0.416 214 I N 4.094 124.477 120.570 -0.312 0.000 2.509 214 I HA 0.805 4.976 4.170 0.001 0.000 0.293 214 I C 0.246 175.702 176.117 -1.102 0.000 1.020 214 I CA -0.461 60.476 61.300 -0.605 0.000 1.088 214 I CB 2.001 39.809 38.000 -0.320 0.000 1.267 214 I HN 0.720 nan 8.210 nan 0.000 0.430 215 G N 3.405 111.110 108.800 -1.826 0.000 2.649 215 G HA2 0.696 4.657 3.960 0.001 0.000 0.290 215 G HA3 0.696 4.657 3.960 0.001 0.000 0.290 215 G C -1.707 172.759 174.900 -0.724 0.000 1.426 215 G CA -0.621 43.677 45.100 -1.337 0.000 0.794 215 G HN 0.723 nan 8.290 nan 0.000 0.483 216 A N -0.318 122.536 122.820 0.057 0.000 2.354 216 A HA 0.726 5.047 4.320 0.001 0.000 0.269 216 A C -0.177 177.578 177.584 0.285 0.000 1.109 216 A CA -0.249 51.953 52.037 0.275 0.000 0.800 216 A CB 0.347 19.525 19.000 0.297 0.000 1.045 216 A HN 0.621 nan 8.150 nan 0.000 0.489 217 L N 2.029 123.384 121.223 0.220 0.000 2.296 217 L HA 0.358 4.699 4.340 0.001 0.000 0.286 217 L C 0.080 176.987 176.870 0.061 0.000 1.023 217 L CA -0.475 54.463 54.840 0.162 0.000 0.812 217 L CB 1.167 43.316 42.059 0.150 0.000 1.223 217 L HN 0.845 nan 8.230 nan 0.000 0.421 218 E N 1.201 121.418 120.200 0.028 0.000 2.360 218 E HA -0.251 4.099 4.350 0.001 0.000 0.238 218 E C -0.123 176.477 176.600 0.000 0.000 1.186 218 E CA 0.847 57.249 56.400 0.003 0.000 0.719 218 E CB -0.968 28.726 29.700 -0.009 0.000 1.236 218 E HN 0.742 nan 8.360 nan 0.000 0.386 219 E N 0.053 120.262 120.200 0.016 0.000 2.204 219 E HA 0.400 4.751 4.350 0.001 0.000 0.276 219 E C 0.808 177.429 176.600 0.035 0.000 0.974 219 E CA 0.355 56.748 56.400 -0.013 0.000 0.815 219 E CB 0.982 30.683 29.700 0.002 0.000 1.119 219 E HN 0.069 nan 8.360 nan 0.000 0.393 220 S N 4.041 119.758 115.700 0.029 0.000 2.554 220 S HA 0.203 4.674 4.470 0.001 0.000 0.227 220 S C 0.006 174.767 174.600 0.267 0.000 1.050 220 S CA -0.683 57.608 58.200 0.151 0.000 0.927 220 S CB 0.074 63.394 63.200 0.201 0.000 0.859 220 S HN 0.645 nan 8.310 nan 0.000 0.494 221 W N 0.437 121.805 121.300 0.113 0.000 3.137 221 W HA 0.691 5.351 4.660 0.001 0.000 0.324 221 W C -2.099 174.537 176.519 0.195 0.000 1.253 221 W CA -1.625 55.776 57.345 0.094 0.000 1.183 221 W CB 0.347 29.819 29.460 0.019 0.000 1.424 221 W HN 0.199 nan 8.180 nan 0.000 0.566 222 Y N 0.094 120.570 120.300 0.293 0.000 2.565 222 Y HA 0.719 5.270 4.550 0.001 0.000 0.330 222 Y C -1.833 174.239 175.900 0.286 0.000 1.150 222 Y CA -1.706 56.472 58.100 0.131 0.000 1.055 222 Y CB 0.807 39.274 38.460 0.010 0.000 1.337 222 Y HN 0.424 nan 8.280 nan 0.000 0.457 223 L N 3.089 124.533 121.223 0.367 0.000 2.352 223 L HA 0.945 5.286 4.340 0.001 0.000 0.269 223 L C -0.105 176.873 176.870 0.179 0.000 1.034 223 L CA -1.200 53.751 54.840 0.185 0.000 0.806 223 L CB 1.967 44.139 42.059 0.188 0.000 1.244 223 L HN 0.966 nan 8.230 nan 0.000 0.447 224 A N 1.407 124.235 122.820 0.014 0.000 3.307 224 A HA 0.615 4.936 4.320 0.001 0.000 0.289 224 A C 0.230 177.718 177.584 -0.160 0.000 1.138 224 A CA 0.173 52.139 52.037 -0.119 0.000 0.860 224 A CB 0.188 18.931 19.000 -0.429 0.000 1.318 224 A HN 1.037 nan 8.150 nan 0.000 0.551 225 G N 1.084 109.839 108.800 -0.074 0.000 2.596 225 G HA2 -0.264 3.696 3.960 0.001 0.000 0.258 225 G HA3 -0.264 3.696 3.960 0.001 0.000 0.258 225 G C 0.587 175.465 174.900 -0.036 0.000 1.207 225 G CA 0.434 45.502 45.100 -0.053 0.000 0.954 225 G HN 0.570 nan 8.290 nan 0.000 0.551 226 E N 1.516 121.698 120.200 -0.031 0.000 2.479 226 E HA 0.438 4.789 4.350 0.001 0.000 0.193 226 E C 1.173 177.752 176.600 -0.035 0.000 1.049 226 E CA 0.408 56.793 56.400 -0.025 0.000 0.870 226 E CB 0.430 30.123 29.700 -0.011 0.000 0.944 226 E HN 0.770 nan 8.360 nan 0.000 0.492 227 A N 1.975 124.767 122.820 -0.048 0.000 2.328 227 A HA 0.347 4.668 4.320 0.001 0.000 0.284 227 A C 0.035 177.554 177.584 -0.108 0.000 1.160 227 A CA -0.387 51.607 52.037 -0.072 0.000 0.818 227 A CB 0.570 19.540 19.000 -0.050 0.000 1.087 227 A HN -0.029 nan 8.150 nan 0.000 0.504 228 R N 3.554 123.975 120.500 -0.132 0.000 2.409 228 R HA 0.425 4.765 4.340 0.001 0.000 0.313 228 R C -1.662 174.513 176.300 -0.208 0.000 0.953 228 R CA -0.553 55.472 56.100 -0.126 0.000 0.849 228 R CB 0.790 31.027 30.300 -0.104 0.000 1.171 228 R HN 0.614 nan 8.270 nan 0.000 0.458 229 L N 3.154 124.176 121.223 -0.335 0.000 2.322 229 L HA 0.467 4.807 4.340 0.001 0.000 0.279 229 L C 0.306 177.104 176.870 -0.120 0.000 1.036 229 L CA -0.454 54.143 54.840 -0.406 0.000 0.807 229 L CB 1.713 43.255 42.059 -0.860 0.000 1.226 229 L HN 0.512 nan 8.230 nan 0.000 0.433 230 T N 2.927 117.463 114.554 -0.030 0.000 2.770 230 T HA 0.517 4.867 4.350 0.001 0.000 0.297 230 T C 0.140 174.922 174.700 0.136 0.000 0.997 230 T CA -0.425 61.726 62.100 0.085 0.000 0.949 230 T CB 1.194 70.098 68.868 0.059 0.000 0.941 230 T HN 0.421 nan 8.240 nan 0.000 0.457 231 V N 1.699 121.728 119.914 0.193 0.000 2.850 231 V HA 0.743 4.863 4.120 0.001 0.000 0.315 231 V C 0.334 176.518 176.094 0.151 0.000 1.064 231 V CA -1.097 61.332 62.300 0.215 0.000 0.979 231 V CB 1.705 33.705 31.823 0.296 0.000 1.039 231 V HN 0.540 nan 8.190 nan 0.000 0.452 232 V N 5.143 125.132 119.914 0.125 0.000 2.408 232 V HA 0.438 4.558 4.120 0.001 0.000 0.267 232 V C -2.015 174.086 176.094 0.011 0.000 1.047 232 V CA -1.769 60.566 62.300 0.058 0.000 0.937 232 V CB 1.064 32.908 31.823 0.035 0.000 0.999 232 V HN 1.021 nan 8.190 nan 0.000 0.472 233 P HA 0.182 nan 4.420 nan 0.000 0.271 233 P C -0.649 176.606 177.300 -0.074 0.000 1.233 233 P CA 0.270 63.364 63.100 -0.009 0.000 0.764 233 P CB 1.132 32.837 31.700 0.009 0.000 0.825 234 V N 1.117 120.967 119.914 -0.106 0.000 2.769 234 V HA 0.754 4.874 4.120 0.001 0.000 0.312 234 V C 0.167 176.178 176.094 -0.138 0.000 1.061 234 V CA -0.924 61.258 62.300 -0.196 0.000 0.931 234 V CB 1.611 33.188 31.823 -0.409 0.000 1.010 234 V HN 0.633 nan 8.190 nan 0.000 0.433 235 S N 1.419 117.028 115.700 -0.152 0.000 2.713 235 S HA 0.437 4.908 4.470 0.001 0.000 0.283 235 S C 0.819 175.311 174.600 -0.179 0.000 1.161 235 S CA 0.192 58.323 58.200 -0.115 0.000 0.999 235 S CB 1.654 64.804 63.200 -0.083 0.000 1.039 235 S HN 1.002 nan 8.310 nan 0.000 0.548 236 E N 0.448 120.571 120.200 -0.129 0.000 2.072 236 E HA -0.198 4.153 4.350 0.001 0.000 0.191 236 E C 1.757 178.271 176.600 -0.144 0.000 0.985 236 E CA 1.179 57.486 56.400 -0.155 0.000 0.801 236 E CB -0.207 29.467 29.700 -0.044 0.000 0.750 236 E HN 0.831 nan 8.360 nan 0.000 0.452 237 E N 0.302 120.447 120.200 -0.092 0.000 2.049 237 E HA -0.240 4.110 4.350 0.001 0.000 0.198 237 E C 1.999 178.548 176.600 -0.085 0.000 1.007 237 E CA 1.571 57.929 56.400 -0.069 0.000 0.809 237 E CB 0.035 29.707 29.700 -0.048 0.000 0.749 237 E HN 0.333 nan 8.360 nan 0.000 0.450 238 E N -0.327 119.809 120.200 -0.108 0.000 2.153 238 E HA -0.160 4.190 4.350 0.001 0.000 0.194 238 E C 2.098 178.626 176.600 -0.119 0.000 0.988 238 E CA 0.970 57.305 56.400 -0.108 0.000 0.811 238 E CB 0.165 29.783 29.700 -0.137 0.000 0.746 238 E HN 0.124 nan 8.360 nan 0.000 0.466 239 V N 0.946 120.730 119.914 -0.216 0.000 2.453 239 V HA -0.211 3.910 4.120 0.001 0.000 0.247 239 V C 2.360 178.378 176.094 -0.127 0.000 1.048 239 V CA 1.540 63.697 62.300 -0.238 0.000 1.049 239 V CB -0.405 31.022 31.823 -0.659 0.000 0.672 239 V HN 0.191 nan 8.190 nan 0.000 0.457 240 R N 0.323 120.749 120.500 -0.124 0.000 2.070 240 R HA -0.182 4.158 4.340 0.001 0.000 0.232 240 R C 2.357 178.640 176.300 -0.028 0.000 1.138 240 R CA 2.050 58.108 56.100 -0.071 0.000 0.936 240 R CB -0.281 29.985 30.300 -0.056 0.000 0.839 240 R HN 0.605 nan 8.270 nan 0.000 0.429 241 E N -0.101 120.086 120.200 -0.022 0.000 2.171 241 E HA -0.231 4.120 4.350 0.001 0.000 0.197 241 E C 1.842 178.460 176.600 0.029 0.000 0.997 241 E CA 1.295 57.696 56.400 0.001 0.000 0.810 241 E CB -0.143 29.555 29.700 -0.004 0.000 0.738 241 E HN 0.465 nan 8.360 nan 0.000 0.467 242 A N 0.989 123.838 122.820 0.049 0.000 1.929 242 A HA -0.090 4.230 4.320 0.001 0.000 0.216 242 A C 2.163 179.798 177.584 0.085 0.000 1.176 242 A CA 0.732 52.830 52.037 0.101 0.000 0.628 242 A CB -0.418 18.720 19.000 0.230 0.000 0.816 242 A HN 0.121 nan 8.150 nan 0.000 0.444 243 L N -0.539 120.717 121.223 0.055 0.000 2.046 243 L HA -0.165 4.176 4.340 0.001 0.000 0.208 243 L C 2.559 179.530 176.870 0.168 0.000 1.077 243 L CA 1.125 56.008 54.840 0.071 0.000 0.747 243 L CB -0.514 41.520 42.059 -0.042 0.000 0.896 243 L HN 0.260 nan 8.230 nan 0.000 0.432 244 V N 0.172 120.138 119.914 0.087 0.000 2.223 244 V HA -0.335 3.786 4.120 0.001 0.000 0.244 244 V C 3.070 179.198 176.094 0.056 0.000 1.045 244 V CA 2.504 64.843 62.300 0.066 0.000 1.000 244 V CB -1.206 30.634 31.823 0.028 0.000 0.635 244 V HN 0.548 nan 8.190 nan 0.000 0.445 245 R N -0.570 119.959 120.500 0.048 0.000 2.371 245 R HA -0.139 4.202 4.340 0.001 0.000 0.226 245 R C 1.970 178.293 176.300 0.038 0.000 1.132 245 R CA 1.750 57.871 56.100 0.036 0.000 1.027 245 R CB -1.381 28.942 30.300 0.039 0.000 0.848 245 R HN 0.561 nan 8.270 nan 0.000 0.479 246 S N -1.645 114.096 115.700 0.069 0.000 2.539 246 S HA 0.403 4.874 4.470 0.001 0.000 0.221 246 S C 1.244 175.799 174.600 -0.074 0.000 0.987 246 S CA 0.376 58.609 58.200 0.056 0.000 0.929 246 S CB 0.885 64.195 63.200 0.183 0.000 0.832 246 S HN 1.274 nan 8.310 nan 0.000 0.492 247 G N 0.998 109.756 108.800 -0.069 0.000 2.140 247 G HA2 -0.228 3.732 3.960 0.001 0.000 0.211 247 G HA3 -0.228 3.732 3.960 0.001 0.000 0.211 247 G C -0.327 174.412 174.900 -0.268 0.000 1.013 247 G CA -0.354 44.642 45.100 -0.173 0.000 0.705 247 G HN 0.440 nan 8.290 nan 0.000 0.508 248 Y N -0.752 119.517 120.300 -0.053 0.000 2.534 248 Y HA 0.727 5.278 4.550 0.001 0.000 0.329 248 Y C 0.769 176.621 175.900 -0.079 0.000 1.154 248 Y CA -1.124 56.934 58.100 -0.069 0.000 1.192 248 Y CB 1.459 39.881 38.460 -0.064 0.000 1.275 248 Y HN -0.076 nan 8.280 nan 0.000 0.491 249 K N 2.081 122.538 120.400 0.094 0.000 2.606 249 K HA 0.263 4.584 4.320 0.001 0.000 0.196 249 K C -1.372 175.180 176.600 -0.080 0.000 1.048 249 K CA -0.296 55.981 56.287 -0.017 0.000 1.017 249 K CB 0.355 32.820 32.500 -0.059 0.000 1.413 249 K HN 0.599 nan 8.250 nan 0.000 0.568 250 V N 5.433 125.308 119.914 -0.064 0.000 2.832 250 V HA -0.193 3.928 4.120 0.001 0.000 0.284 250 V C 1.634 177.616 176.094 -0.186 0.000 0.997 250 V CA 0.766 62.996 62.300 -0.116 0.000 1.196 250 V CB -0.407 31.375 31.823 -0.068 0.000 0.832 250 V HN 0.520 nan 8.190 nan 0.000 0.453 251 R N 2.355 122.639 120.500 -0.360 0.000 2.161 251 R HA 0.131 4.472 4.340 0.001 0.000 0.213 251 R C 0.429 176.580 176.300 -0.249 0.000 1.055 251 R CA 0.549 56.327 56.100 -0.537 0.000 0.996 251 R CB -0.011 29.429 30.300 -1.434 0.000 0.901 251 R HN 0.871 nan 8.270 nan 0.000 0.456 252 D N -0.703 119.660 120.400 -0.060 0.000 2.745 252 D HA 0.280 4.921 4.640 0.001 0.000 0.221 252 D C -1.896 174.495 176.300 0.152 0.000 1.237 252 D CA -0.664 53.428 54.000 0.154 0.000 0.781 252 D CB 1.103 42.156 40.800 0.420 0.000 1.575 252 D HN -0.114 nan 8.370 nan 0.000 0.482 253 L N 0.499 121.832 121.223 0.184 0.000 2.505 253 L HA 0.758 5.099 4.340 0.001 0.000 0.266 253 L C -1.413 175.632 176.870 0.292 0.000 0.954 253 L CA -0.503 54.456 54.840 0.198 0.000 0.852 253 L CB 1.936 44.053 42.059 0.098 0.000 1.282 253 L HN 0.380 nan 8.230 nan 0.000 0.403 254 R N 1.688 122.454 120.500 0.444 0.000 2.795 254 R HA 0.873 5.213 4.340 0.001 0.000 0.275 254 R C -0.960 175.708 176.300 0.614 0.000 0.981 254 R CA -0.900 55.508 56.100 0.513 0.000 0.917 254 R CB 2.600 33.248 30.300 0.580 0.000 1.202 254 R HN 0.748 nan 8.270 nan 0.000 0.469 255 T N 1.500 116.333 114.554 0.464 0.000 2.841 255 T HA 0.303 4.654 4.350 0.001 0.000 0.283 255 T C -1.668 173.050 174.700 0.030 0.000 1.000 255 T CA -0.515 61.744 62.100 0.265 0.000 0.977 255 T CB 0.936 69.888 68.868 0.140 0.000 0.979 255 T HN 0.410 nan 8.240 nan 0.000 0.446 256 Y N 3.860 123.835 120.300 -0.542 0.000 2.328 256 Y HA 0.637 5.188 4.550 0.001 0.000 0.336 256 Y C -0.844 174.787 175.900 -0.449 0.000 0.960 256 Y CA -1.256 56.310 58.100 -0.890 0.000 1.134 256 Y CB 0.517 37.818 38.460 -1.931 0.000 1.166 256 Y HN 0.562 nan 8.280 nan 0.000 0.464 257 I N 6.961 127.056 120.570 -0.791 0.000 2.365 257 I HA 0.159 4.330 4.170 0.001 0.000 0.291 257 I C -0.052 175.596 176.117 -0.782 0.000 1.004 257 I CA -0.593 60.371 61.300 -0.560 0.000 1.311 257 I CB 0.859 38.648 38.000 -0.352 0.000 1.401 257 I HN 0.519 nan 8.210 nan 0.000 0.491 258 M N 7.620 126.952 119.600 -0.448 0.000 2.268 258 M HA 0.196 4.677 4.480 0.001 0.000 0.349 258 M C -2.223 173.899 176.300 -0.296 0.000 1.485 258 M CA -1.559 53.541 55.300 -0.333 0.000 1.094 258 M CB -0.433 32.059 32.600 -0.179 0.000 1.843 258 M HN 0.170 nan 8.290 nan 0.000 0.460 259 P HA 0.180 nan 4.420 nan 0.000 0.274 259 P C 0.227 177.410 177.300 -0.195 0.000 1.231 259 P CA -0.143 62.828 63.100 -0.215 0.000 0.790 259 P CB 0.559 32.127 31.700 -0.220 0.000 0.951 260 A N 2.736 125.516 122.820 -0.068 0.000 1.917 260 A HA -0.252 4.069 4.320 0.001 0.000 0.219 260 A C 1.870 179.434 177.584 -0.034 0.000 1.182 260 A CA 1.891 53.906 52.037 -0.038 0.000 0.633 260 A CB -1.755 17.252 19.000 0.011 0.000 0.819 260 A HN 0.810 nan 8.150 nan 0.000 0.448 261 H N -0.879 118.167 119.070 -0.040 0.000 2.545 261 H HA 0.094 4.651 4.556 0.001 0.000 0.282 261 H C 1.282 176.586 175.328 -0.041 0.000 1.020 261 H CA 1.238 57.265 56.048 -0.035 0.000 1.243 261 H CB -0.436 29.308 29.762 -0.030 0.000 1.377 261 H HN 0.466 nan 8.280 nan 0.000 0.581 262 L N 0.489 121.423 121.223 -0.482 0.000 2.640 262 L HA 0.167 4.507 4.340 0.001 0.000 0.230 262 L C 0.296 177.041 176.870 -0.207 0.000 1.123 262 L CA 0.064 54.698 54.840 -0.343 0.000 0.900 262 L CB 0.262 42.090 42.059 -0.385 0.000 1.146 262 L HN 0.107 nan 8.230 nan 0.000 0.484 263 Q N 1.429 121.131 119.800 -0.163 0.000 2.566 263 Q HA 0.142 4.482 4.340 0.001 0.000 0.221 263 Q C 0.474 176.425 176.000 -0.082 0.000 1.195 263 Q CA -0.213 55.517 55.803 -0.121 0.000 0.967 263 Q CB 0.810 29.490 28.738 -0.097 0.000 1.337 263 Q HN 0.284 nan 8.270 nan 0.000 0.553 264 T N -2.726 111.775 114.554 -0.088 0.000 2.920 264 T HA 0.397 4.748 4.350 0.001 0.000 0.292 264 T C 1.170 175.862 174.700 -0.014 0.000 1.093 264 T CA -0.193 61.879 62.100 -0.047 0.000 0.944 264 T CB 0.717 69.551 68.868 -0.057 0.000 1.605 264 T HN 0.405 nan 8.240 nan 0.000 0.590 265 G N -0.140 108.676 108.800 0.027 0.000 3.141 265 G HA2 0.208 4.169 3.960 0.001 0.000 0.218 265 G HA3 0.208 4.169 3.960 0.001 0.000 0.218 265 G C 1.247 176.253 174.900 0.176 0.000 1.170 265 G CA 0.394 45.563 45.100 0.114 0.000 0.769 265 G HN 0.893 nan 8.290 nan 0.000 0.546 266 V N -1.339 118.605 119.914 0.051 0.000 3.306 266 V HA 0.273 4.393 4.120 0.001 0.000 0.264 266 V C 0.260 176.317 176.094 -0.063 0.000 1.149 266 V CA 0.842 63.178 62.300 0.061 0.000 1.143 266 V CB -0.634 31.171 31.823 -0.030 0.000 0.767 266 V HN 0.380 nan 8.190 nan 0.000 0.476 267 D N -0.795 119.354 120.400 -0.418 0.000 2.879 267 D HA 0.222 4.863 4.640 0.001 0.000 0.346 267 D C -0.887 174.771 176.300 -1.070 0.000 1.390 267 D CA 0.215 53.569 54.000 -1.076 0.000 0.838 267 D CB -0.022 40.479 40.800 -0.498 0.000 1.416 267 D HN 0.158 nan 8.370 nan 0.000 0.493 268 D N -0.259 119.517 120.400 -1.041 0.000 2.720 268 D HA 0.189 4.829 4.640 0.001 0.000 0.285 268 D C -0.204 175.914 176.300 -0.303 0.000 1.359 268 D CA -0.416 53.264 54.000 -0.532 0.000 0.818 268 D CB -0.098 40.453 40.800 -0.415 0.000 1.108 268 D HN 0.306 nan 8.370 nan 0.000 0.474 269 V N 1.174 120.924 119.914 -0.274 0.000 2.673 269 V HA 0.009 4.130 4.120 0.001 0.000 0.303 269 V C 0.938 176.965 176.094 -0.112 0.000 1.046 269 V CA 0.411 62.622 62.300 -0.148 0.000 1.126 269 V CB 1.043 32.791 31.823 -0.125 0.000 0.934 269 V HN 0.080 nan 8.190 nan 0.000 0.487 270 K N 4.761 125.119 120.400 -0.070 0.000 2.308 270 K HA 0.370 4.690 4.320 0.001 0.000 0.197 270 K C 0.531 177.081 176.600 -0.083 0.000 1.049 270 K CA 0.984 57.227 56.287 -0.073 0.000 0.991 270 K CB 0.765 33.235 32.500 -0.051 0.000 0.836 270 K HN 0.869 nan 8.250 nan 0.000 0.500 271 G N -0.217 108.559 108.800 -0.041 0.000 2.554 271 G HA2 0.473 4.434 3.960 0.001 0.000 0.306 271 G HA3 0.473 4.434 3.960 0.001 0.000 0.306 271 G C -1.697 173.235 174.900 0.053 0.000 1.320 271 G CA -0.515 44.559 45.100 -0.044 0.000 0.800 271 G HN -0.158 nan 8.290 nan 0.000 0.481 272 V N 0.298 120.238 119.914 0.043 0.000 2.808 272 V HA 0.704 4.824 4.120 0.001 0.000 0.308 272 V C -0.956 175.206 176.094 0.114 0.000 1.099 272 V CA -0.707 61.636 62.300 0.072 0.000 0.920 272 V CB 1.477 33.350 31.823 0.082 0.000 1.014 272 V HN 0.986 nan 8.190 nan 0.000 0.425 273 F N 2.863 122.910 119.950 0.161 0.000 2.538 273 F HA 0.910 5.437 4.527 0.001 0.000 0.325 273 F C -1.291 174.758 175.800 0.416 0.000 1.066 273 F CA -1.556 56.612 58.000 0.280 0.000 0.946 273 F CB 1.602 40.682 39.000 0.133 0.000 1.199 273 F HN 0.407 nan 8.300 nan 0.000 0.473 274 F N 2.322 122.594 119.950 0.537 0.000 2.518 274 F HA 0.824 5.351 4.527 0.001 0.000 0.323 274 F C -1.317 174.677 175.800 0.323 0.000 1.129 274 F CA -1.106 57.053 58.000 0.266 0.000 0.920 274 F CB 1.497 40.527 39.000 0.050 0.000 1.160 274 F HN 0.933 nan 8.300 nan 0.000 0.440 275 A N 5.469 127.932 122.820 -0.594 0.000 2.343 275 A HA 0.573 4.894 4.320 0.001 0.000 0.308 275 A C -2.373 174.831 177.584 -0.634 0.000 1.092 275 A CA -0.441 51.350 52.037 -0.410 0.000 0.751 275 A CB 0.577 19.529 19.000 -0.080 0.000 1.203 275 A HN 0.830 nan 8.150 nan 0.000 0.452 276 W N 3.562 124.529 121.300 -0.554 0.000 2.296 276 W HA 0.693 5.353 4.660 0.001 0.000 0.316 276 W C -0.566 175.858 176.519 -0.158 0.000 1.022 276 W CA -1.215 55.924 57.345 -0.343 0.000 1.324 276 W CB 0.861 30.244 29.460 -0.128 0.000 1.227 276 W HN 0.954 nan 8.180 nan 0.000 0.409 277 A N 4.911 127.733 122.820 0.003 0.000 2.413 277 A HA 0.722 5.043 4.320 0.001 0.000 0.307 277 A C -1.426 176.208 177.584 0.084 0.000 1.087 277 A CA -0.779 51.184 52.037 -0.124 0.000 0.750 277 A CB 1.979 20.800 19.000 -0.298 0.000 1.296 277 A HN 0.592 nan 8.150 nan 0.000 0.423 278 Q N 1.061 120.914 119.800 0.089 0.000 2.330 278 Q HA 0.390 4.731 4.340 0.001 0.000 0.269 278 Q C -0.740 175.316 176.000 0.093 0.000 1.022 278 Q CA -0.596 55.228 55.803 0.036 0.000 0.796 278 Q CB 1.304 29.923 28.738 -0.199 0.000 1.271 278 Q HN 0.681 nan 8.270 nan 0.000 0.450 279 K N 3.718 124.111 120.400 -0.012 0.000 2.382 279 K HA 0.137 4.457 4.320 0.001 0.000 0.286 279 K C -0.645 175.830 176.600 -0.209 0.000 1.062 279 K CA -0.146 55.946 56.287 -0.324 0.000 1.000 279 K CB 0.521 32.793 32.500 -0.380 0.000 0.954 279 K HN 0.499 nan 8.250 nan 0.000 0.470 280 V N 0.000 119.802 119.914 -0.187 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.224 62.300 -0.126 0.000 1.235 280 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556