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 3irb_1_B DATA FIRST_RESID 10 DATA SEQUENCE GSLLRWYDVX EAERYEYTXG PAGEQFFNGL KQNKIIGSKC SKCGRIFVPA DATA SEQUENCE RSYCEHCFVK IENYVEINKD EAYVDSYTII YNDDEGNKLA QPVYIALIRF DATA SEQUENCE PNIEGGLLCY AEGNVKVGAK AKILSFQWPL RVKVD 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 10 G C 0.000 175.046 174.900 0.243 0.000 0.946 10 G CA 0.000 45.271 45.100 0.284 0.000 0.502 11 S N 0.207 116.052 115.700 0.241 0.000 2.451 11 S HA 0.575 5.042 4.470 -0.005 0.000 0.301 11 S C 1.647 176.420 174.600 0.289 0.000 1.116 11 S CA -0.717 57.597 58.200 0.191 0.000 1.093 11 S CB 1.106 64.368 63.200 0.102 0.000 1.017 11 S HN 0.191 nan 8.310 nan 0.000 0.482 12 L N 3.897 125.257 121.223 0.228 0.000 2.012 12 L HA -0.089 4.248 4.340 -0.005 0.000 0.210 12 L C 2.315 179.355 176.870 0.284 0.000 1.073 12 L CA 1.020 56.014 54.840 0.256 0.000 0.748 12 L CB -0.526 41.616 42.059 0.138 0.000 0.891 12 L HN 0.642 nan 8.230 nan 0.000 0.431 13 L N -0.098 121.239 121.223 0.189 0.000 2.046 13 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 13 L C 2.733 179.740 176.870 0.228 0.000 1.077 13 L CA 1.661 56.615 54.840 0.190 0.000 0.747 13 L CB -0.581 41.543 42.059 0.109 0.000 0.896 13 L HN 0.099 nan 8.230 nan 0.000 0.432 14 R N -1.702 118.886 120.500 0.147 0.000 2.081 14 R HA -0.204 4.133 4.340 -0.005 0.000 0.235 14 R C 2.197 178.519 176.300 0.036 0.000 1.131 14 R CA 2.063 58.188 56.100 0.041 0.000 0.960 14 R CB -0.741 29.512 30.300 -0.078 0.000 0.856 14 R HN 0.445 nan 8.270 nan 0.000 0.436 15 W N -0.080 121.303 121.300 0.138 0.000 2.363 15 W HA -0.211 4.446 4.660 -0.005 0.000 0.296 15 W C 2.182 178.798 176.519 0.163 0.000 1.212 15 W CA 0.819 58.235 57.345 0.118 0.000 1.260 15 W CB -0.410 29.104 29.460 0.090 0.000 1.131 15 W HN 0.127 nan 8.180 nan 0.000 0.530 16 Y N 1.653 122.165 120.300 0.354 0.000 2.181 16 Y HA -0.291 4.256 4.550 -0.005 0.000 0.288 16 Y C 2.077 178.111 175.900 0.224 0.000 1.146 16 Y CA 2.175 60.454 58.100 0.299 0.000 1.164 16 Y CB -0.664 37.949 38.460 0.255 0.000 0.982 16 Y HN -0.163 nan 8.280 nan 0.000 0.515 17 D N -0.127 120.406 120.400 0.221 0.000 2.123 17 D HA -0.130 4.507 4.640 -0.005 0.000 0.196 17 D C 1.183 177.512 176.300 0.047 0.000 0.992 17 D CA 0.984 55.038 54.000 0.091 0.000 0.833 17 D CB -0.619 40.240 40.800 0.098 0.000 0.954 17 D HN 0.136 nan 8.370 nan 0.000 0.455 21 A N 2.213 125.030 122.820 -0.005 0.000 1.908 21 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 21 A C 1.960 179.323 177.584 -0.369 0.000 1.181 21 A CA 1.738 53.630 52.037 -0.242 0.000 0.627 21 A CB -0.429 18.361 19.000 -0.348 0.000 0.818 21 A HN 0.142 nan 8.150 nan 0.000 0.445 22 E N -0.609 119.564 120.200 -0.046 0.000 2.097 22 E HA -0.249 4.098 4.350 -0.005 0.000 0.196 22 E C 2.237 178.778 176.600 -0.100 0.000 1.000 22 E CA 1.541 58.016 56.400 0.126 0.000 0.804 22 E CB -0.281 29.664 29.700 0.409 0.000 0.740 22 E HN 0.709 nan 8.360 nan 0.000 0.454 23 R N -0.275 120.043 120.500 -0.303 0.000 2.057 23 R HA -0.118 4.219 4.340 -0.005 0.000 0.229 23 R C 1.893 177.722 176.300 -0.785 0.000 1.136 23 R CA 1.217 56.797 56.100 -0.866 0.000 0.952 23 R CB -0.091 29.362 30.300 -1.412 0.000 0.848 23 R HN 0.145 nan 8.270 nan 0.000 0.430 24 Y N -0.225 119.875 120.300 -0.333 0.000 2.500 24 Y HA 0.188 4.735 4.550 -0.005 0.000 0.270 24 Y C 1.467 177.232 175.900 -0.224 0.000 1.134 24 Y CA 0.425 58.364 58.100 -0.268 0.000 1.293 24 Y CB 0.618 38.953 38.460 -0.207 0.000 1.063 24 Y HN 0.194 nan 8.280 nan 0.000 0.534 25 E N -2.210 117.882 120.200 -0.179 0.000 2.406 25 E HA 0.042 4.389 4.350 -0.005 0.000 0.204 25 E C 0.619 177.163 176.600 -0.094 0.000 0.820 25 E CA 0.283 56.551 56.400 -0.220 0.000 1.136 25 E CB 0.015 29.442 29.700 -0.455 0.000 1.129 25 E HN 0.297 nan 8.360 nan 0.000 0.530 26 Y N 1.217 121.517 120.300 0.001 0.000 2.482 26 Y HA 0.245 4.792 4.550 -0.005 0.000 0.270 26 Y C 1.198 177.094 175.900 -0.006 0.000 1.152 26 Y CA 0.159 58.261 58.100 0.003 0.000 1.292 26 Y CB -0.033 38.437 38.460 0.017 0.000 1.070 26 Y HN -0.133 nan 8.280 nan 0.000 0.528 30 P HA 0.001 nan 4.420 nan 0.000 0.217 30 P C 1.899 179.224 177.300 0.041 0.000 1.150 30 P CA 2.069 65.208 63.100 0.064 0.000 0.832 30 P CB -0.008 31.752 31.700 0.099 0.000 0.787 31 A N 0.435 123.323 122.820 0.114 0.000 1.930 31 A HA 0.016 4.333 4.320 -0.005 0.000 0.217 31 A C 2.607 180.219 177.584 0.047 0.000 1.175 31 A CA 1.831 53.946 52.037 0.130 0.000 0.627 31 A CB -1.795 17.359 19.000 0.257 0.000 0.815 31 A HN 0.293 nan 8.150 nan 0.000 0.443 32 G N -0.828 108.021 108.800 0.082 0.000 2.422 32 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.218 32 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.218 32 G C 1.503 176.529 174.900 0.210 0.000 1.146 32 G CA 1.409 46.592 45.100 0.139 0.000 0.769 32 G HN 0.509 nan 8.290 nan 0.000 0.547 33 E N 0.040 120.302 120.200 0.103 0.000 2.106 33 E HA -0.105 4.242 4.350 -0.005 0.000 0.192 33 E C 2.665 179.262 176.600 -0.005 0.000 0.984 33 E CA 1.418 57.861 56.400 0.072 0.000 0.806 33 E CB -0.324 29.386 29.700 0.017 0.000 0.750 33 E HN 0.553 nan 8.360 nan 0.000 0.458 34 Q N -0.987 118.735 119.800 -0.131 0.000 2.124 34 Q HA -0.088 4.248 4.340 -0.005 0.000 0.202 34 Q C 2.078 177.985 176.000 -0.154 0.000 0.977 34 Q CA 1.596 57.236 55.803 -0.272 0.000 0.850 34 Q CB -0.542 27.748 28.738 -0.746 0.000 0.901 34 Q HN 0.581 nan 8.270 nan 0.000 0.429 35 F N 0.396 120.206 119.950 -0.233 0.000 2.102 35 F HA -0.198 4.325 4.527 -0.006 0.000 0.298 35 F C 1.801 177.383 175.800 -0.363 0.000 1.105 35 F CA 1.213 59.031 58.000 -0.302 0.000 1.239 35 F CB -0.395 38.361 39.000 -0.406 0.000 0.991 35 F HN -0.067 nan 8.300 nan 0.000 0.474 36 F N 0.876 120.714 119.950 -0.187 0.000 2.234 36 F HA -0.149 4.375 4.527 -0.004 0.000 0.299 36 F C 2.215 177.885 175.800 -0.217 0.000 1.087 36 F CA 1.183 59.017 58.000 -0.277 0.000 1.340 36 F CB -1.015 37.871 39.000 -0.189 0.000 1.031 36 F HN -0.000 nan 8.300 nan 0.000 0.500 37 N N 0.313 118.993 118.700 -0.034 0.000 2.223 37 N HA -0.112 4.625 4.740 -0.005 0.000 0.185 37 N C 2.271 177.706 175.510 -0.125 0.000 1.016 37 N CA 1.242 54.253 53.050 -0.064 0.000 0.863 37 N CB -1.082 37.368 38.487 -0.062 0.000 0.983 37 N HN 0.353 nan 8.380 nan 0.000 0.429 38 G N 1.684 110.364 108.800 -0.200 0.000 2.440 38 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.218 38 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.218 38 G C 1.634 176.397 174.900 -0.229 0.000 1.154 38 G CA 0.417 45.387 45.100 -0.217 0.000 0.767 38 G HN 0.246 nan 8.290 nan 0.000 0.552 39 L N 0.386 121.436 121.223 -0.288 0.000 2.079 39 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 39 L C 3.175 180.011 176.870 -0.056 0.000 1.081 39 L CA 1.446 56.205 54.840 -0.135 0.000 0.752 39 L CB -0.413 41.568 42.059 -0.130 0.000 0.896 39 L HN 0.139 nan 8.230 nan 0.000 0.433 40 K N -0.595 119.770 120.400 -0.058 0.000 2.209 40 K HA -0.145 4.172 4.320 -0.005 0.000 0.204 40 K C 1.616 178.162 176.600 -0.090 0.000 1.048 40 K CA 1.001 57.267 56.287 -0.035 0.000 0.940 40 K CB -0.438 32.050 32.500 -0.020 0.000 0.729 40 K HN 0.599 nan 8.250 nan 0.000 0.451 41 Q N 0.135 119.848 119.800 -0.145 0.000 2.220 41 Q HA 0.224 4.561 4.340 -0.005 0.000 0.205 41 Q C -0.586 175.227 176.000 -0.312 0.000 0.865 41 Q CA -0.322 55.375 55.803 -0.177 0.000 0.960 41 Q CB 0.330 28.984 28.738 -0.140 0.000 1.097 41 Q HN 0.327 nan 8.270 nan 0.000 0.493 42 N N 1.672 120.072 118.700 -0.500 0.000 2.740 42 N HA -0.159 4.578 4.740 -0.005 0.000 0.248 42 N C -1.289 173.692 175.510 -0.880 0.000 1.062 42 N CA 1.150 53.479 53.050 -1.202 0.000 0.704 42 N CB -0.946 36.926 38.487 -1.025 0.000 0.968 42 N HN 0.321 nan 8.380 nan 0.000 0.547 43 K N 0.004 120.139 120.400 -0.442 0.000 2.385 43 K HA 0.571 4.888 4.320 -0.005 0.000 0.248 43 K C -0.229 176.344 176.600 -0.046 0.000 0.955 43 K CA -0.859 55.318 56.287 -0.183 0.000 0.816 43 K CB 1.910 34.320 32.500 -0.150 0.000 1.250 43 K HN -0.087 nan 8.250 nan 0.000 0.434 44 I N 3.642 124.227 120.570 0.025 0.000 2.328 44 I HA 0.279 4.446 4.170 -0.005 0.000 0.287 44 I C -0.496 175.630 176.117 0.016 0.000 1.012 44 I CA -0.639 60.691 61.300 0.050 0.000 1.195 44 I CB 0.877 38.901 38.000 0.039 0.000 1.350 44 I HN 0.440 nan 8.210 nan 0.000 0.464 45 I N 5.594 126.220 120.570 0.093 0.000 2.321 45 I HA 0.490 4.656 4.170 -0.005 0.000 0.291 45 I C 0.808 177.043 176.117 0.197 0.000 0.998 45 I CA -0.123 61.242 61.300 0.108 0.000 1.227 45 I CB 1.185 39.216 38.000 0.051 0.000 1.368 45 I HN 0.552 nan 8.210 nan 0.000 0.466 46 G N 4.334 113.205 108.800 0.118 0.000 2.820 46 G HA2 0.704 4.661 3.960 -0.005 0.000 0.291 46 G HA3 0.704 4.661 3.960 -0.005 0.000 0.291 46 G C -0.829 174.189 174.900 0.196 0.000 1.323 46 G CA -0.403 44.771 45.100 0.124 0.000 1.055 46 G HN 0.611 nan 8.290 nan 0.000 0.520 47 S N -1.323 114.490 115.700 0.188 0.000 2.542 47 S HA 0.685 5.152 4.470 -0.005 0.000 0.293 47 S C -0.863 173.809 174.600 0.119 0.000 1.089 47 S CA -0.869 57.415 58.200 0.141 0.000 0.961 47 S CB 2.341 65.622 63.200 0.134 0.000 1.062 47 S HN 0.680 nan 8.310 nan 0.000 0.483 48 K N 1.170 121.581 120.400 0.018 0.000 2.413 48 K HA 0.457 4.774 4.320 -0.005 0.000 0.257 48 K C -0.820 175.785 176.600 0.008 0.000 0.946 48 K CA -0.701 55.588 56.287 0.004 0.000 0.823 48 K CB 1.342 33.819 32.500 -0.039 0.000 1.109 48 K HN 0.857 nan 8.250 nan 0.000 0.427 49 C N 4.402 123.744 119.300 0.070 0.000 2.651 49 C HA 0.064 4.521 4.460 -0.005 0.000 0.410 49 C C 1.808 176.796 174.990 -0.003 0.000 1.372 49 C CA 0.147 59.198 59.018 0.055 0.000 1.707 49 C CB -0.837 26.986 27.740 0.139 0.000 2.501 49 C HN 0.994 nan 8.230 nan 0.000 0.598 50 S N 4.009 119.695 115.700 -0.024 0.000 2.474 50 S HA -0.145 4.321 4.470 -0.005 0.000 0.235 50 S C 1.687 176.279 174.600 -0.015 0.000 0.997 50 S CA 1.185 59.368 58.200 -0.028 0.000 0.949 50 S CB -0.172 63.004 63.200 -0.039 0.000 0.766 50 S HN 0.923 nan 8.310 nan 0.000 0.517 51 K N 0.624 121.023 120.400 -0.001 0.000 2.121 51 K HA 0.045 4.362 4.320 -0.005 0.000 0.203 51 K C 2.183 178.787 176.600 0.006 0.000 1.041 51 K CA 1.268 57.559 56.287 0.008 0.000 0.969 51 K CB -0.169 32.345 32.500 0.024 0.000 0.799 51 K HN 0.623 nan 8.250 nan 0.000 0.456 52 C N -1.650 117.654 119.300 0.007 0.000 2.912 52 C HA 0.532 4.989 4.460 -0.005 0.000 0.274 52 C C 1.494 176.456 174.990 -0.047 0.000 1.248 52 C CA 0.026 59.034 59.018 -0.015 0.000 1.694 52 C CB -0.184 27.548 27.740 -0.014 0.000 2.024 52 C HN 0.679 nan 8.230 nan 0.000 0.605 53 G N 1.183 109.957 108.800 -0.044 0.000 2.179 53 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.260 53 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.260 53 G C 0.201 175.026 174.900 -0.125 0.000 0.977 53 G CA 0.235 45.294 45.100 -0.069 0.000 0.641 53 G HN 0.753 nan 8.290 nan 0.000 0.533 54 R N -0.124 120.269 120.500 -0.179 0.000 2.590 54 R HA 0.492 4.829 4.340 -0.005 0.000 0.274 54 R C 0.493 176.517 176.300 -0.460 0.000 1.061 54 R CA 0.206 56.079 56.100 -0.379 0.000 1.081 54 R CB 0.453 30.414 30.300 -0.566 0.000 0.984 54 R HN 0.359 nan 8.270 nan 0.000 0.448 55 I N 3.388 123.654 120.570 -0.506 0.000 2.377 55 I HA 0.305 4.472 4.170 -0.005 0.000 0.293 55 I C -0.640 175.150 176.117 -0.546 0.000 0.987 55 I CA -0.538 60.541 61.300 -0.368 0.000 1.185 55 I CB 1.053 38.948 38.000 -0.176 0.000 1.341 55 I HN 0.319 nan 8.210 nan 0.000 0.455 56 F N 5.352 125.296 119.950 -0.010 0.000 2.495 56 F HA 0.624 5.150 4.527 -0.002 0.000 0.327 56 F C -0.082 175.707 175.800 -0.018 0.000 1.103 56 F CA -0.947 57.051 58.000 -0.003 0.000 0.949 56 F CB 1.909 40.907 39.000 -0.003 0.000 1.142 56 F HN 0.058 nan 8.300 nan 0.000 0.457 57 V N 4.778 124.776 119.914 0.139 0.000 2.656 57 V HA 0.600 4.717 4.120 -0.005 0.000 0.307 57 V C -2.391 173.678 176.094 -0.042 0.000 1.051 57 V CA -2.598 59.718 62.300 0.026 0.000 0.893 57 V CB 2.368 34.212 31.823 0.036 0.000 0.999 57 V HN 0.472 nan 8.190 nan 0.000 0.426 58 P HA 0.239 nan 4.420 nan 0.000 0.271 58 P C -0.613 176.553 177.300 -0.223 0.000 1.233 58 P CA -0.002 62.717 63.100 -0.634 0.000 0.789 58 P CB 0.393 31.307 31.700 -1.310 0.000 0.951 59 A N 2.269 125.037 122.820 -0.088 0.000 2.565 59 A HA 0.205 4.522 4.320 -0.005 0.000 0.237 59 A C 0.544 178.171 177.584 0.071 0.000 1.053 59 A CA 0.435 52.538 52.037 0.110 0.000 0.755 59 A CB -0.426 18.717 19.000 0.238 0.000 0.980 59 A HN 0.580 nan 8.150 nan 0.000 0.506 60 R N 0.724 121.282 120.500 0.096 0.000 2.837 60 R HA 0.591 4.928 4.340 -0.005 0.000 0.271 60 R C 0.298 176.624 176.300 0.042 0.000 0.993 60 R CA -0.101 56.020 56.100 0.035 0.000 0.931 60 R CB 1.268 31.520 30.300 -0.080 0.000 1.206 60 R HN 0.622 nan 8.270 nan 0.000 0.474 61 S N -0.735 114.999 115.700 0.057 0.000 2.528 61 S HA 0.116 4.583 4.470 -0.005 0.000 0.219 61 S C -0.033 174.465 174.600 -0.170 0.000 0.985 61 S CA 0.115 58.315 58.200 -0.001 0.000 0.914 61 S CB -0.245 62.998 63.200 0.073 0.000 0.776 61 S HN 0.539 nan 8.310 nan 0.000 0.526 62 Y N 0.197 120.425 120.300 -0.119 0.000 2.462 62 Y HA 0.505 5.052 4.550 -0.005 0.000 0.346 62 Y C 0.040 175.734 175.900 -0.343 0.000 0.976 62 Y CA -1.483 56.521 58.100 -0.160 0.000 1.044 62 Y CB 1.398 39.798 38.460 -0.100 0.000 1.230 62 Y HN 0.170 nan 8.280 nan 0.000 0.455 63 C N 3.173 122.372 119.300 -0.169 0.000 2.514 63 C HA 0.219 4.676 4.460 -0.005 0.000 0.392 63 C C 1.136 175.825 174.990 -0.502 0.000 1.294 63 C CA -0.165 58.649 59.018 -0.340 0.000 1.957 63 C CB -0.437 27.288 27.740 -0.025 0.000 2.541 63 C HN 1.006 nan 8.230 nan 0.000 0.569 64 E N 2.044 121.870 120.200 -0.622 0.000 2.476 64 E HA 0.013 4.360 4.350 -0.005 0.000 0.191 64 E C 1.018 177.143 176.600 -0.793 0.000 1.064 64 E CA 0.342 56.297 56.400 -0.742 0.000 0.866 64 E CB 0.124 29.555 29.700 -0.448 0.000 0.952 64 E HN 0.782 nan 8.360 nan 0.000 0.492 65 H N -1.556 117.270 119.070 -0.407 0.000 2.430 65 H HA 0.099 4.654 4.556 -0.003 0.000 0.297 65 H C 1.782 177.028 175.328 -0.136 0.000 1.016 65 H CA 0.547 56.490 56.048 -0.175 0.000 1.294 65 H CB 0.328 30.105 29.762 0.024 0.000 1.465 65 H HN 0.210 nan 8.280 nan 0.000 0.547 66 C N 0.361 119.662 119.300 0.002 0.000 2.512 66 C HA 0.050 4.507 4.460 -0.005 0.000 0.276 66 C C 0.546 175.649 174.990 0.189 0.000 1.368 66 C CA -0.134 58.945 59.018 0.102 0.000 1.755 66 C CB -1.059 26.736 27.740 0.091 0.000 2.008 66 C HN 0.533 nan 8.230 nan 0.000 0.511 67 F N 0.230 120.250 119.950 0.117 0.000 3.091 67 F HA -0.160 4.364 4.527 -0.004 0.000 0.288 67 F C 0.423 176.367 175.800 0.241 0.000 0.907 67 F CA 0.648 58.736 58.000 0.148 0.000 1.028 67 F CB -2.071 36.963 39.000 0.057 0.000 1.022 67 F HN 0.232 nan 8.300 nan 0.000 0.665 68 V N -3.658 116.400 119.914 0.241 0.000 2.994 68 V HA 0.741 4.858 4.120 -0.005 0.000 0.318 68 V C 0.465 176.455 176.094 -0.172 0.000 1.085 68 V CA -1.385 60.988 62.300 0.122 0.000 0.998 68 V CB 1.825 33.679 31.823 0.051 0.000 1.063 68 V HN -0.025 nan 8.190 nan 0.000 0.447 69 K N 2.366 122.514 120.400 -0.420 0.000 2.382 69 K HA 0.523 4.840 4.320 -0.005 0.000 0.275 69 K C -0.254 176.128 176.600 -0.364 0.000 1.009 69 K CA -0.040 55.820 56.287 -0.711 0.000 0.970 69 K CB 0.622 32.812 32.500 -0.517 0.000 0.934 69 K HN 0.650 nan 8.250 nan 0.000 0.479 70 I N 2.515 122.877 120.570 -0.347 0.000 2.412 70 I HA 0.262 4.429 4.170 -0.005 0.000 0.296 70 I C 1.338 177.283 176.117 -0.287 0.000 0.987 70 I CA -0.183 60.975 61.300 -0.238 0.000 1.180 70 I CB 1.770 39.670 38.000 -0.167 0.000 1.340 70 I HN 0.828 nan 8.210 nan 0.000 0.455 71 E N 3.532 123.547 120.200 -0.309 0.000 2.541 71 E HA 0.062 4.409 4.350 -0.005 0.000 0.219 71 E C -0.296 175.973 176.600 -0.552 0.000 0.922 71 E CA 0.007 56.196 56.400 -0.352 0.000 1.095 71 E CB 0.217 29.805 29.700 -0.187 0.000 1.112 71 E HN 0.498 nan 8.360 nan 0.000 0.516 72 N N 0.916 119.313 118.700 -0.504 0.000 2.469 72 N HA 0.156 4.893 4.740 -0.005 0.000 0.253 72 N C -1.785 173.467 175.510 -0.431 0.000 0.970 72 N CA -0.441 52.385 53.050 -0.373 0.000 0.940 72 N CB 0.198 38.576 38.487 -0.182 0.000 1.128 72 N HN -0.105 nan 8.380 nan 0.000 0.503 73 Y N 1.898 122.198 120.300 0.001 0.000 2.323 73 Y HA 0.403 4.950 4.550 -0.005 0.000 0.331 73 Y C 0.608 176.506 175.900 -0.003 0.000 1.092 73 Y CA -0.878 57.226 58.100 0.006 0.000 1.150 73 Y CB 1.154 39.619 38.460 0.008 0.000 1.200 73 Y HN 0.241 nan 8.280 nan 0.000 0.472 74 V N -0.614 119.386 119.914 0.142 0.000 2.823 74 V HA 0.601 4.718 4.120 -0.005 0.000 0.312 74 V C -0.639 175.476 176.094 0.035 0.000 1.072 74 V CA -1.373 60.962 62.300 0.058 0.000 0.937 74 V CB 1.995 33.826 31.823 0.012 0.000 1.013 74 V HN 0.740 nan 8.190 nan 0.000 0.430 75 E N 3.143 123.346 120.200 0.004 0.000 2.259 75 E HA 0.475 4.822 4.350 -0.005 0.000 0.281 75 E C -0.759 175.805 176.600 -0.060 0.000 1.037 75 E CA -0.272 56.113 56.400 -0.025 0.000 0.854 75 E CB 1.739 31.423 29.700 -0.027 0.000 1.051 75 E HN 0.627 nan 8.360 nan 0.000 0.409 76 I N 2.834 123.332 120.570 -0.119 0.000 2.532 76 I HA -0.005 4.162 4.170 -0.005 0.000 0.292 76 I C 0.710 176.725 176.117 -0.170 0.000 1.014 76 I CA -0.447 60.716 61.300 -0.227 0.000 1.340 76 I CB 0.624 38.325 38.000 -0.499 0.000 1.422 76 I HN 0.404 nan 8.210 nan 0.000 0.528 77 N N 5.610 124.252 118.700 -0.097 0.000 2.406 77 N HA -0.029 4.708 4.740 -0.005 0.000 0.269 77 N C 1.034 176.615 175.510 0.118 0.000 1.210 77 N CA 0.085 53.147 53.050 0.021 0.000 0.966 77 N CB 0.522 39.049 38.487 0.067 0.000 1.293 77 N HN 0.562 nan 8.380 nan 0.000 0.491 78 K N 1.677 122.156 120.400 0.131 0.000 2.281 78 K HA -0.115 4.202 4.320 -0.005 0.000 0.203 78 K C -0.080 176.689 176.600 0.281 0.000 1.046 78 K CA 1.126 57.585 56.287 0.287 0.000 0.938 78 K CB 0.247 32.920 32.500 0.288 0.000 0.737 78 K HN 0.258 nan 8.250 nan 0.000 0.458 79 D N 1.553 122.070 120.400 0.194 0.000 2.349 79 D HA -0.027 4.610 4.640 -0.005 0.000 0.224 79 D C 0.523 176.912 176.300 0.149 0.000 1.029 79 D CA 0.613 54.699 54.000 0.144 0.000 0.879 79 D CB 0.314 41.173 40.800 0.099 0.000 0.906 79 D HN 0.479 nan 8.370 nan 0.000 0.528 80 E N 0.244 120.580 120.200 0.228 0.000 2.501 80 E HA 0.269 4.616 4.350 -0.005 0.000 0.200 80 E C 0.266 176.981 176.600 0.191 0.000 1.016 80 E CA -0.314 56.218 56.400 0.220 0.000 0.921 80 E CB 0.900 30.748 29.700 0.248 0.000 1.034 80 E HN 0.051 nan 8.360 nan 0.000 0.468 81 A N 1.571 124.428 122.820 0.060 0.000 2.498 81 A HA 0.289 4.605 4.320 -0.005 0.000 0.239 81 A C -0.396 177.093 177.584 -0.157 0.000 1.068 81 A CA 0.117 51.921 52.037 -0.389 0.000 0.766 81 A CB -0.251 18.521 19.000 -0.381 0.000 1.003 81 A HN 0.326 nan 8.150 nan 0.000 0.497 82 Y N -0.750 119.353 120.300 -0.328 0.000 2.615 82 Y HA 0.632 5.179 4.550 -0.004 0.000 0.341 82 Y C -0.796 174.990 175.900 -0.189 0.000 1.089 82 Y CA -1.638 56.344 58.100 -0.197 0.000 1.049 82 Y CB 0.828 39.211 38.460 -0.127 0.000 1.296 82 Y HN 0.324 nan 8.280 nan 0.000 0.470 83 V N 2.538 122.464 119.914 0.019 0.000 2.389 83 V HA 0.063 4.180 4.120 -0.005 0.000 0.264 83 V C 0.198 176.354 176.094 0.102 0.000 1.049 83 V CA 0.438 62.715 62.300 -0.038 0.000 0.932 83 V CB 0.643 32.455 31.823 -0.019 0.000 1.011 83 V HN 1.033 nan 8.190 nan 0.000 0.475 84 D N 3.697 124.062 120.400 -0.059 0.000 2.183 84 D HA 0.014 4.651 4.640 -0.005 0.000 0.205 84 D C 0.743 177.090 176.300 0.077 0.000 0.962 84 D CA 1.082 55.113 54.000 0.051 0.000 0.849 84 D CB 0.484 41.234 40.800 -0.085 0.000 0.978 84 D HN 0.697 nan 8.370 nan 0.000 0.488 85 S N -1.886 113.849 115.700 0.058 0.000 2.615 85 S HA 0.512 4.979 4.470 -0.005 0.000 0.268 85 S C -1.440 173.226 174.600 0.110 0.000 1.146 85 S CA -1.004 57.217 58.200 0.035 0.000 0.818 85 S CB 1.144 64.331 63.200 -0.022 0.000 1.111 85 S HN 0.396 nan 8.310 nan 0.000 0.465 86 Y N -2.223 118.056 120.300 -0.036 0.000 2.604 86 Y HA 0.785 5.331 4.550 -0.006 0.000 0.331 86 Y C -1.253 174.621 175.900 -0.043 0.000 1.158 86 Y CA -0.985 57.081 58.100 -0.057 0.000 1.056 86 Y CB 0.973 39.431 38.460 -0.003 0.000 1.330 86 Y HN 0.685 nan 8.280 nan 0.000 0.457 87 T N 4.084 118.647 114.554 0.015 0.000 2.807 87 T HA 0.607 4.954 4.350 -0.005 0.000 0.279 87 T C -0.414 174.266 174.700 -0.033 0.000 0.993 87 T CA -0.532 61.539 62.100 -0.048 0.000 0.970 87 T CB 0.830 69.634 68.868 -0.107 0.000 0.950 87 T HN 0.579 nan 8.240 nan 0.000 0.441 88 I N 3.692 124.209 120.570 -0.090 0.000 2.353 88 I HA 0.418 4.585 4.170 -0.005 0.000 0.293 88 I C -0.213 175.604 176.117 -0.499 0.000 0.992 88 I CA -0.669 60.372 61.300 -0.432 0.000 1.268 88 I CB 1.065 38.687 38.000 -0.631 0.000 1.387 88 I HN 0.436 nan 8.210 nan 0.000 0.478 89 I N 6.074 126.352 120.570 -0.487 0.000 2.354 89 I HA 0.168 4.335 4.170 -0.005 0.000 0.292 89 I C -0.276 175.621 176.117 -0.366 0.000 0.989 89 I CA -0.194 60.947 61.300 -0.265 0.000 1.188 89 I CB 1.232 39.186 38.000 -0.077 0.000 1.342 89 I HN 0.553 nan 8.210 nan 0.000 0.457 90 Y N 3.013 123.298 120.300 -0.024 0.000 2.462 90 Y HA 0.252 4.799 4.550 -0.005 0.000 0.253 90 Y C 0.677 176.569 175.900 -0.013 0.000 1.095 90 Y CA -0.194 57.887 58.100 -0.031 0.000 1.283 90 Y CB 0.376 38.824 38.460 -0.020 0.000 1.138 90 Y HN 0.455 nan 8.280 nan 0.000 0.522 91 N N 1.073 119.854 118.700 0.136 0.000 2.272 91 N HA 0.139 4.876 4.740 -0.005 0.000 0.305 91 N C -1.385 174.161 175.510 0.060 0.000 1.103 91 N CA -0.461 52.644 53.050 0.091 0.000 0.791 91 N CB 2.017 40.559 38.487 0.092 0.000 1.356 91 N HN 0.089 nan 8.380 nan 0.000 0.486 92 D N -0.673 119.752 120.400 0.043 0.000 2.433 92 D HA 0.106 4.743 4.640 -0.005 0.000 0.255 92 D C 0.150 176.474 176.300 0.039 0.000 1.226 92 D CA -0.061 53.959 54.000 0.032 0.000 1.015 92 D CB 0.707 41.516 40.800 0.015 0.000 1.091 92 D HN 0.251 nan 8.370 nan 0.000 0.527 93 D N -0.998 119.422 120.400 0.034 0.000 2.349 93 D HA -0.039 4.598 4.640 -0.005 0.000 0.224 93 D C 0.571 176.887 176.300 0.026 0.000 1.029 93 D CA 0.387 54.409 54.000 0.036 0.000 0.879 93 D CB 0.137 40.959 40.800 0.037 0.000 0.906 93 D HN 0.539 nan 8.370 nan 0.000 0.528 94 E N -0.373 119.839 120.200 0.021 0.000 2.479 94 E HA 0.194 4.541 4.350 -0.005 0.000 0.193 94 E C 1.253 177.866 176.600 0.021 0.000 1.049 94 E CA 0.135 56.545 56.400 0.017 0.000 0.870 94 E CB 0.564 30.270 29.700 0.011 0.000 0.944 94 E HN 0.191 nan 8.360 nan 0.000 0.492 95 G N 1.810 110.627 108.800 0.028 0.000 2.176 95 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.253 95 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.253 95 G C 0.050 174.967 174.900 0.029 0.000 0.979 95 G CA -0.208 44.910 45.100 0.031 0.000 0.641 95 G HN 0.168 nan 8.290 nan 0.000 0.530 96 N N 1.153 119.868 118.700 0.025 0.000 2.530 96 N HA 0.301 5.038 4.740 -0.005 0.000 0.273 96 N C 0.449 175.978 175.510 0.032 0.000 1.173 96 N CA 0.005 53.068 53.050 0.023 0.000 0.967 96 N CB 0.680 39.176 38.487 0.016 0.000 1.109 96 N HN 0.207 nan 8.380 nan 0.000 0.453 97 K N 1.695 122.114 120.400 0.033 0.000 2.401 97 K HA 0.160 4.477 4.320 -0.005 0.000 0.278 97 K C 0.204 176.829 176.600 0.041 0.000 1.018 97 K CA -0.158 56.157 56.287 0.047 0.000 0.981 97 K CB 0.610 33.133 32.500 0.038 0.000 0.933 97 K HN 0.388 nan 8.250 nan 0.000 0.477 98 L N 1.998 123.251 121.223 0.050 0.000 2.397 98 L HA 0.054 4.391 4.340 -0.005 0.000 0.271 98 L C 1.613 178.500 176.870 0.029 0.000 1.148 98 L CA -0.155 54.701 54.840 0.027 0.000 0.825 98 L CB 1.053 43.116 42.059 0.008 0.000 1.117 98 L HN 0.750 nan 8.230 nan 0.000 0.456 99 A N 2.495 125.324 122.820 0.015 0.000 1.930 99 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 99 A C 1.075 178.668 177.584 0.015 0.000 1.175 99 A CA 1.163 53.209 52.037 0.016 0.000 0.627 99 A CB -0.174 18.832 19.000 0.009 0.000 0.815 99 A HN 0.687 nan 8.150 nan 0.000 0.443 100 Q N 0.158 119.959 119.800 0.001 0.000 2.401 100 Q HA 0.465 4.802 4.340 -0.005 0.000 0.260 100 Q C -2.990 172.979 176.000 -0.052 0.000 1.034 100 Q CA -2.562 53.236 55.803 -0.009 0.000 0.737 100 Q CB 1.190 29.925 28.738 -0.004 0.000 1.227 100 Q HN 0.117 nan 8.270 nan 0.000 0.488 101 P HA 0.028 nan 4.420 nan 0.000 0.268 101 P C -0.975 176.114 177.300 -0.351 0.000 1.208 101 P CA -0.197 62.746 63.100 -0.261 0.000 0.777 101 P CB 0.753 32.213 31.700 -0.399 0.000 0.875 102 V N 3.141 122.836 119.914 -0.366 0.000 2.547 102 V HA 0.310 4.427 4.120 -0.005 0.000 0.299 102 V C -0.604 175.264 176.094 -0.378 0.000 1.040 102 V CA -0.307 61.855 62.300 -0.230 0.000 0.913 102 V CB 0.851 32.629 31.823 -0.075 0.000 0.992 102 V HN 0.373 nan 8.190 nan 0.000 0.449 103 Y N 3.771 124.019 120.300 -0.086 0.000 2.341 103 Y HA 0.560 5.107 4.550 -0.005 0.000 0.338 103 Y C 0.044 175.854 175.900 -0.150 0.000 0.965 103 Y CA -0.979 57.045 58.100 -0.126 0.000 1.108 103 Y CB 1.423 39.775 38.460 -0.181 0.000 1.180 103 Y HN 0.311 nan 8.280 nan 0.000 0.458 104 I N 3.727 124.201 120.570 -0.161 0.000 2.312 104 I HA 0.562 4.729 4.170 -0.005 0.000 0.290 104 I C 0.157 176.109 176.117 -0.274 0.000 1.008 104 I CA -0.564 60.476 61.300 -0.432 0.000 1.226 104 I CB 0.558 37.959 38.000 -0.998 0.000 1.371 104 I HN 0.681 nan 8.210 nan 0.000 0.468 105 A N 6.715 129.398 122.820 -0.229 0.000 2.356 105 A HA 0.783 5.100 4.320 -0.005 0.000 0.323 105 A C -1.067 176.422 177.584 -0.158 0.000 1.119 105 A CA -0.615 51.351 52.037 -0.118 0.000 0.790 105 A CB 1.782 20.721 19.000 -0.103 0.000 1.273 105 A HN 0.584 nan 8.150 nan 0.000 0.452 106 L N 2.751 123.912 121.223 -0.104 0.000 2.265 106 L HA 0.627 4.964 4.340 -0.005 0.000 0.289 106 L C -0.329 176.435 176.870 -0.177 0.000 1.033 106 L CA -0.389 54.384 54.840 -0.111 0.000 0.814 106 L CB 0.661 42.682 42.059 -0.063 0.000 1.203 106 L HN 0.603 nan 8.230 nan 0.000 0.423 107 I N 2.373 122.806 120.570 -0.228 0.000 2.428 107 I HA 0.651 4.818 4.170 -0.005 0.000 0.296 107 I C -0.292 175.513 176.117 -0.519 0.000 0.985 107 I CA -0.548 60.510 61.300 -0.403 0.000 1.260 107 I CB 1.242 39.002 38.000 -0.399 0.000 1.389 107 I HN 0.615 nan 8.210 nan 0.000 0.484 108 R N 3.940 123.899 120.500 -0.903 0.000 2.930 108 R HA 0.725 5.062 4.340 -0.005 0.000 0.257 108 R C -1.695 173.947 176.300 -1.097 0.000 1.107 108 R CA -0.841 54.769 56.100 -0.816 0.000 0.999 108 R CB 2.129 32.046 30.300 -0.639 0.000 1.209 108 R HN 0.551 nan 8.270 nan 0.000 0.486 109 F N 0.209 120.087 119.950 -0.121 0.000 2.578 109 F HA 0.389 4.911 4.527 -0.007 0.000 0.311 109 F C -2.139 173.785 175.800 0.206 0.000 1.094 109 F CA -2.627 55.426 58.000 0.088 0.000 0.923 109 F CB 1.590 40.616 39.000 0.043 0.000 1.230 109 F HN 0.179 nan 8.300 nan 0.000 0.450 110 P HA 0.112 nan 4.420 nan 0.000 0.264 110 P C -0.448 176.942 177.300 0.151 0.000 1.193 110 P CA 0.562 63.799 63.100 0.228 0.000 0.763 110 P CB 0.177 31.956 31.700 0.131 0.000 0.810 111 N N 0.029 118.785 118.700 0.094 0.000 2.800 111 N HA -0.135 4.602 4.740 -0.005 0.000 0.250 111 N C -0.687 174.819 175.510 -0.006 0.000 1.078 111 N CA 0.251 53.316 53.050 0.025 0.000 0.804 111 N CB -0.974 37.517 38.487 0.007 0.000 1.135 111 N HN 0.311 nan 8.380 nan 0.000 0.565 112 I N 0.939 121.535 120.570 0.043 0.000 2.436 112 I HA 0.260 4.427 4.170 -0.005 0.000 0.289 112 I C 0.373 176.492 176.117 0.003 0.000 1.010 112 I CA -0.680 60.618 61.300 -0.003 0.000 1.098 112 I CB 1.517 39.565 38.000 0.080 0.000 1.266 112 I HN -0.044 nan 8.210 nan 0.000 0.434 113 E N 3.651 123.783 120.200 -0.112 0.000 2.366 113 E HA 0.543 4.890 4.350 -0.005 0.000 0.266 113 E C 0.722 177.382 176.600 0.100 0.000 1.051 113 E CA 0.091 56.475 56.400 -0.026 0.000 0.884 113 E CB 0.912 30.541 29.700 -0.117 0.000 1.006 113 E HN 0.859 nan 8.360 nan 0.000 0.417 114 G N 0.392 109.272 108.800 0.133 0.000 2.698 114 G HA2 0.221 4.178 3.960 -0.005 0.000 0.225 114 G HA3 0.221 4.178 3.960 -0.005 0.000 0.225 114 G C -0.050 174.909 174.900 0.099 0.000 1.345 114 G CA -0.323 44.855 45.100 0.130 0.000 0.871 114 G HN 0.911 nan 8.290 nan 0.000 0.540 115 G N -1.923 106.928 108.800 0.085 0.000 2.550 115 G HA2 0.695 4.652 3.960 -0.005 0.000 0.293 115 G HA3 0.695 4.652 3.960 -0.005 0.000 0.293 115 G C -1.441 173.510 174.900 0.086 0.000 1.402 115 G CA -0.541 44.599 45.100 0.067 0.000 0.784 115 G HN 1.183 nan 8.290 nan 0.000 0.482 116 L N 0.702 121.973 121.223 0.081 0.000 2.333 116 L HA 0.496 4.833 4.340 -0.005 0.000 0.280 116 L C -0.033 176.847 176.870 0.016 0.000 1.004 116 L CA -0.731 54.186 54.840 0.128 0.000 0.820 116 L CB 1.855 44.038 42.059 0.208 0.000 1.247 116 L HN 0.294 nan 8.230 nan 0.000 0.416 117 L N 2.773 124.018 121.223 0.037 0.000 2.416 117 L HA 0.335 4.672 4.340 -0.005 0.000 0.272 117 L C -0.510 176.186 176.870 -0.290 0.000 1.161 117 L CA 0.142 54.923 54.840 -0.099 0.000 0.845 117 L CB 0.846 42.906 42.059 0.002 0.000 1.119 117 L HN 0.703 nan 8.230 nan 0.000 0.464 118 C N 1.391 120.483 119.300 -0.347 0.000 3.288 118 C HA 0.398 4.855 4.460 -0.005 0.000 0.318 118 C C -0.702 174.024 174.990 -0.441 0.000 1.356 118 C CA -1.266 57.525 59.018 -0.379 0.000 1.359 118 C CB 1.663 29.262 27.740 -0.236 0.000 1.688 118 C HN 0.470 nan 8.230 nan 0.000 0.467 119 Y N 1.245 121.440 120.300 -0.175 0.000 2.304 119 Y HA 0.532 5.079 4.550 -0.005 0.000 0.328 119 Y C 0.639 176.464 175.900 -0.125 0.000 1.123 119 Y CA 0.132 58.157 58.100 -0.125 0.000 1.218 119 Y CB 0.696 39.103 38.460 -0.088 0.000 1.207 119 Y HN 0.841 nan 8.280 nan 0.000 0.495 120 A N 3.366 126.215 122.820 0.049 0.000 2.386 120 A HA 0.739 5.056 4.320 -0.005 0.000 0.311 120 A C -0.827 176.713 177.584 -0.073 0.000 1.068 120 A CA -0.787 51.200 52.037 -0.083 0.000 0.743 120 A CB 1.121 19.989 19.000 -0.220 0.000 1.258 120 A HN 0.785 nan 8.150 nan 0.000 0.429 121 E N 1.226 121.346 120.200 -0.133 0.000 2.392 121 E HA 0.768 5.115 4.350 -0.005 0.000 0.269 121 E C 0.216 176.697 176.600 -0.199 0.000 0.924 121 E CA -0.596 55.734 56.400 -0.117 0.000 0.784 121 E CB 1.796 31.475 29.700 -0.036 0.000 1.292 121 E HN 2.086 nan 8.360 nan 0.000 0.447 122 G N 1.878 110.578 108.800 -0.166 0.000 2.445 122 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.212 122 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.212 122 G C -0.815 173.949 174.900 -0.227 0.000 1.217 122 G CA -0.213 44.793 45.100 -0.156 0.000 1.002 122 G HN 0.717 nan 8.290 nan 0.000 0.574 123 N N 0.743 119.322 118.700 -0.202 0.000 3.188 123 N HA 0.338 5.075 4.740 -0.005 0.000 0.279 123 N C 0.289 175.615 175.510 -0.307 0.000 1.213 123 N CA -0.217 52.715 53.050 -0.196 0.000 1.138 123 N CB 0.094 38.516 38.487 -0.108 0.000 1.417 123 N HN 0.452 nan 8.380 nan 0.000 0.526 124 V N 3.434 123.004 119.914 -0.573 0.000 2.446 124 V HA 0.164 4.281 4.120 -0.005 0.000 0.276 124 V C 0.223 175.953 176.094 -0.606 0.000 1.030 124 V CA 0.290 62.119 62.300 -0.786 0.000 1.033 124 V CB 0.460 31.354 31.823 -1.549 0.000 0.993 124 V HN 0.410 nan 8.190 nan 0.000 0.477 125 K N 2.913 123.119 120.400 -0.323 0.000 2.527 125 K HA 0.469 4.786 4.320 -0.005 0.000 0.260 125 K C -0.770 175.888 176.600 0.097 0.000 0.937 125 K CA -0.760 55.515 56.287 -0.019 0.000 0.826 125 K CB 2.387 34.886 32.500 -0.002 0.000 1.359 125 K HN 0.461 nan 8.250 nan 0.000 0.434 126 V N -1.027 119.039 119.914 0.253 0.000 2.763 126 V HA 0.431 4.548 4.120 -0.005 0.000 0.306 126 V C 1.195 177.355 176.094 0.110 0.000 1.059 126 V CA 0.935 63.352 62.300 0.195 0.000 1.138 126 V CB 0.161 32.077 31.823 0.155 0.000 0.940 126 V HN 1.037 nan 8.190 nan 0.000 0.489 127 G N 2.005 110.887 108.800 0.136 0.000 2.234 127 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.260 127 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.260 127 G C 0.554 175.478 174.900 0.040 0.000 0.987 127 G CA 0.230 45.363 45.100 0.055 0.000 0.625 127 G HN 2.155 nan 8.290 nan 0.000 0.532 128 A N 0.556 123.398 122.820 0.037 0.000 2.425 128 A HA 0.580 4.897 4.320 -0.005 0.000 0.249 128 A C 0.757 178.348 177.584 0.012 0.000 1.084 128 A CA 0.747 52.780 52.037 -0.006 0.000 0.781 128 A CB 0.409 19.375 19.000 -0.057 0.000 1.019 128 A HN 0.845 nan 8.150 nan 0.000 0.490 129 K N 0.296 120.694 120.400 -0.003 0.000 2.382 129 K HA 0.476 4.793 4.320 -0.005 0.000 0.275 129 K C 0.262 176.837 176.600 -0.041 0.000 1.009 129 K CA 0.399 56.688 56.287 0.002 0.000 0.970 129 K CB 1.081 33.582 32.500 0.002 0.000 0.934 129 K HN 1.282 nan 8.250 nan 0.000 0.479 130 A N 1.263 124.049 122.820 -0.058 0.000 2.330 130 A HA 0.542 4.859 4.320 -0.005 0.000 0.313 130 A C -0.407 177.135 177.584 -0.070 0.000 1.124 130 A CA -0.731 51.248 52.037 -0.097 0.000 0.774 130 A CB 1.245 20.154 19.000 -0.152 0.000 1.198 130 A HN 0.443 nan 8.150 nan 0.000 0.465 131 K N 3.731 124.093 120.400 -0.064 0.000 2.185 131 K HA 0.582 4.899 4.320 -0.005 0.000 0.269 131 K C -0.666 175.890 176.600 -0.073 0.000 0.987 131 K CA -0.404 55.861 56.287 -0.036 0.000 0.865 131 K CB 0.735 33.222 32.500 -0.020 0.000 1.090 131 K HN 0.624 nan 8.250 nan 0.000 0.450 132 I N 6.298 126.816 120.570 -0.088 0.000 2.452 132 I HA 0.116 4.282 4.170 -0.005 0.000 0.287 132 I C 1.381 177.382 176.117 -0.194 0.000 1.079 132 I CA 0.018 61.179 61.300 -0.231 0.000 1.387 132 I CB 0.778 38.497 38.000 -0.467 0.000 1.404 132 I HN 0.660 nan 8.210 nan 0.000 0.522 133 L N 4.216 125.340 121.223 -0.166 0.000 2.202 133 L HA 0.084 4.421 4.340 -0.005 0.000 0.205 133 L C 1.017 177.851 176.870 -0.061 0.000 1.083 133 L CA 0.681 55.475 54.840 -0.077 0.000 0.790 133 L CB -0.080 41.946 42.059 -0.054 0.000 0.942 133 L HN 0.617 nan 8.230 nan 0.000 0.452 134 S N -1.326 114.286 115.700 -0.147 0.000 2.594 134 S HA 0.395 4.861 4.470 -0.005 0.000 0.296 134 S C -0.139 174.343 174.600 -0.196 0.000 1.124 134 S CA -0.608 57.559 58.200 -0.055 0.000 1.011 134 S CB 0.867 64.063 63.200 -0.007 0.000 1.016 134 S HN 0.115 nan 8.310 nan 0.000 0.485 135 F N 2.265 122.247 119.950 0.053 0.000 2.765 135 F HA 0.318 4.841 4.527 -0.006 0.000 0.302 135 F C 1.537 177.400 175.800 0.106 0.000 1.111 135 F CA -0.169 57.868 58.000 0.061 0.000 1.359 135 F CB 0.199 39.212 39.000 0.023 0.000 1.097 135 F HN 0.605 nan 8.300 nan 0.000 0.577 136 Q N 0.919 120.861 119.800 0.236 0.000 2.332 136 Q HA -0.051 4.286 4.340 -0.005 0.000 0.263 136 Q C -0.397 175.772 176.000 0.282 0.000 0.979 136 Q CA -0.342 55.607 55.803 0.244 0.000 0.885 136 Q CB 0.580 29.430 28.738 0.187 0.000 1.218 136 Q HN 0.369 nan 8.270 nan 0.000 0.405 137 W N 6.406 127.811 121.300 0.175 0.000 2.272 137 W HA 0.304 4.960 4.660 -0.006 0.000 0.318 137 W C -2.395 174.233 176.519 0.182 0.000 1.255 137 W CA -1.966 55.501 57.345 0.203 0.000 1.200 137 W CB 0.894 30.539 29.460 0.308 0.000 1.170 137 W HN 0.594 nan 8.180 nan 0.000 0.549 138 P HA 0.156 nan 4.420 nan 0.000 0.276 138 P C -0.336 176.810 177.300 -0.257 0.000 1.230 138 P CA 0.005 62.738 63.100 -0.613 0.000 0.776 138 P CB 0.781 32.346 31.700 -0.225 0.000 0.888 139 L N 3.424 124.387 121.223 -0.433 0.000 2.473 139 L HA 0.295 4.632 4.340 -0.005 0.000 0.268 139 L C 1.098 177.905 176.870 -0.104 0.000 1.215 139 L CA 0.009 54.728 54.840 -0.202 0.000 0.823 139 L CB 0.089 42.018 42.059 -0.218 0.000 1.099 139 L HN 0.318 nan 8.230 nan 0.000 0.483 140 R N 1.134 121.582 120.500 -0.087 0.000 2.575 140 R HA 0.657 4.994 4.340 -0.005 0.000 0.293 140 R C -1.210 175.027 176.300 -0.105 0.000 0.983 140 R CA -0.659 55.416 56.100 -0.041 0.000 0.887 140 R CB 2.396 32.686 30.300 -0.017 0.000 1.184 140 R HN 0.499 nan 8.270 nan 0.000 0.445 141 V N -1.027 118.830 119.914 -0.096 0.000 3.001 141 V HA 0.669 4.786 4.120 -0.005 0.000 0.314 141 V C -0.890 175.140 176.094 -0.108 0.000 1.099 141 V CA -0.970 61.259 62.300 -0.119 0.000 0.989 141 V CB 2.189 33.925 31.823 -0.145 0.000 1.040 141 V HN 0.716 nan 8.190 nan 0.000 0.434 142 K N 1.893 122.229 120.400 -0.106 0.000 2.270 142 K HA 0.801 5.118 4.320 -0.005 0.000 0.255 142 K C -1.797 174.731 176.600 -0.121 0.000 0.936 142 K CA -0.706 55.517 56.287 -0.107 0.000 0.809 142 K CB 2.271 34.726 32.500 -0.075 0.000 1.131 142 K HN 0.728 nan 8.250 nan 0.000 0.427 143 V N 4.164 123.987 119.914 -0.153 0.000 2.378 143 V HA 0.199 4.316 4.120 -0.005 0.000 0.288 143 V C -0.385 175.634 176.094 -0.125 0.000 1.016 143 V CA -0.916 61.292 62.300 -0.153 0.000 0.840 143 V CB 1.433 33.120 31.823 -0.227 0.000 0.994 143 V HN 0.858 nan 8.190 nan 0.000 0.431 144 D N 0.000 120.348 120.400 -0.087 0.000 6.856 144 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 144 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 144 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683