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 1qsm_1_C DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.491 175.510 -0.032 0.000 1.280 8 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 8 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 9 I N 2.037 122.583 120.570 -0.041 0.000 2.465 9 I HA 0.397 4.568 4.170 0.000 0.000 0.291 9 I C -0.754 175.326 176.117 -0.062 0.000 1.014 9 I CA -0.511 60.756 61.300 -0.054 0.000 1.093 9 I CB 1.986 39.947 38.000 -0.065 0.000 1.267 9 I HN 0.048 nan 8.210 nan 0.000 0.431 10 T N 2.717 117.228 114.554 -0.072 0.000 2.893 10 T HA 0.759 5.110 4.350 0.000 0.000 0.291 10 T C -0.577 174.032 174.700 -0.151 0.000 1.028 10 T CA -0.771 61.277 62.100 -0.086 0.000 0.995 10 T CB 2.029 70.863 68.868 -0.057 0.000 1.051 10 T HN 0.170 nan 8.240 nan 0.000 0.470 11 V N 2.664 122.444 119.914 -0.223 0.000 2.667 11 V HA 0.901 5.021 4.120 0.000 0.000 0.308 11 V C 0.015 175.735 176.094 -0.622 0.000 1.048 11 V CA -1.012 61.003 62.300 -0.475 0.000 0.928 11 V CB 1.509 32.947 31.823 -0.641 0.000 1.004 11 V HN 1.201 nan 8.190 nan 0.000 0.444 12 R N 2.107 122.143 120.500 -0.773 0.000 2.687 12 R HA 0.477 4.817 4.340 0.000 0.000 0.265 12 R C -1.535 174.541 176.300 -0.374 0.000 1.048 12 R CA -0.859 54.931 56.100 -0.516 0.000 0.884 12 R CB 0.720 30.946 30.300 -0.124 0.000 1.258 12 R HN 0.366 nan 8.270 nan 0.000 0.469 13 F N 1.642 121.601 119.950 0.015 0.000 2.595 13 F HA 0.097 4.624 4.527 0.000 0.000 0.359 13 F C 1.417 177.217 175.800 -0.000 0.000 1.147 13 F CA -0.018 58.024 58.000 0.071 0.000 1.341 13 F CB 0.849 39.940 39.000 0.150 0.000 1.104 13 F HN 0.366 nan 8.300 nan 0.000 0.603 14 V N 0.474 120.498 119.914 0.184 0.000 2.924 14 V HA 0.542 4.662 4.120 0.000 0.000 0.305 14 V C 0.086 176.227 176.094 0.077 0.000 1.073 14 V CA -0.343 62.021 62.300 0.107 0.000 1.098 14 V CB 0.918 32.758 31.823 0.028 0.000 1.000 14 V HN 0.861 nan 8.190 nan 0.000 0.484 15 T N -0.068 114.570 114.554 0.139 0.000 2.858 15 T HA 0.497 4.847 4.350 0.000 0.000 0.285 15 T C 0.671 175.504 174.700 0.222 0.000 1.052 15 T CA -0.187 61.980 62.100 0.112 0.000 1.009 15 T CB 1.698 70.625 68.868 0.099 0.000 1.241 15 T HN 0.701 nan 8.240 nan 0.000 0.542 16 E N 0.572 120.877 120.200 0.175 0.000 2.160 16 E HA -0.161 4.189 4.350 0.000 0.000 0.195 16 E C 1.399 178.117 176.600 0.196 0.000 0.991 16 E CA 1.034 57.575 56.400 0.234 0.000 0.810 16 E CB -0.223 29.552 29.700 0.125 0.000 0.742 16 E HN 0.469 nan 8.360 nan 0.000 0.466 17 N N 1.070 119.857 118.700 0.145 0.000 2.515 17 N HA -0.057 4.683 4.740 0.000 0.000 0.185 17 N C 0.517 176.093 175.510 0.110 0.000 1.109 17 N CA 0.635 53.745 53.050 0.101 0.000 0.903 17 N CB 0.221 38.755 38.487 0.078 0.000 0.969 17 N HN 0.188 nan 8.380 nan 0.000 0.450 18 D N 0.098 120.607 120.400 0.182 0.000 2.349 18 D HA -0.016 4.624 4.640 0.000 0.000 0.214 18 D C 1.695 178.065 176.300 0.116 0.000 1.063 18 D CA 0.095 54.213 54.000 0.197 0.000 0.847 18 D CB 0.526 41.492 40.800 0.277 0.000 0.933 18 D HN 0.079 nan 8.370 nan 0.000 0.513 19 K N 2.100 122.428 120.400 -0.119 0.000 1.987 19 K HA -0.228 4.092 4.320 0.000 0.000 0.216 19 K C 1.847 178.317 176.600 -0.217 0.000 1.051 19 K CA 1.555 57.455 56.287 -0.646 0.000 0.942 19 K CB -0.186 32.001 32.500 -0.521 0.000 0.722 19 K HN 0.043 nan 8.250 nan 0.000 0.444 20 E N -1.356 118.800 120.200 -0.073 0.000 2.110 20 E HA -0.117 4.233 4.350 0.000 0.000 0.193 20 E C 1.843 178.470 176.600 0.045 0.000 0.988 20 E CA 1.278 57.678 56.400 -0.002 0.000 0.804 20 E CB -0.437 29.267 29.700 0.007 0.000 0.745 20 E HN 0.530 nan 8.360 nan 0.000 0.458 21 G N -0.137 108.705 108.800 0.071 0.000 2.448 21 G HA2 -0.255 3.706 3.960 0.000 0.000 0.218 21 G HA3 -0.255 3.706 3.960 0.000 0.000 0.218 21 G C 1.133 176.114 174.900 0.135 0.000 1.135 21 G CA 0.482 45.638 45.100 0.093 0.000 0.784 21 G HN 0.447 nan 8.290 nan 0.000 0.543 22 W N 0.900 122.203 121.300 0.005 0.000 2.481 22 W HA 0.097 4.758 4.660 0.000 0.000 0.293 22 W C 2.662 179.241 176.519 0.100 0.000 1.201 22 W CA 1.040 58.425 57.345 0.066 0.000 1.328 22 W CB 0.133 29.659 29.460 0.110 0.000 1.112 22 W HN 0.223 nan 8.180 nan 0.000 0.546 23 Q N 0.189 120.080 119.800 0.151 0.000 2.170 23 Q HA -0.226 4.115 4.340 0.000 0.000 0.203 23 Q C 2.267 178.276 176.000 0.015 0.000 0.976 23 Q CA 1.560 57.409 55.803 0.077 0.000 0.858 23 Q CB -0.372 28.460 28.738 0.156 0.000 0.907 23 Q HN 0.342 nan 8.270 nan 0.000 0.433 24 R N 0.856 121.353 120.500 -0.006 0.000 2.070 24 R HA -0.134 4.206 4.340 0.000 0.000 0.232 24 R C 2.171 178.419 176.300 -0.086 0.000 1.138 24 R CA 1.258 57.346 56.100 -0.020 0.000 0.936 24 R CB -0.249 30.052 30.300 0.002 0.000 0.839 24 R HN 0.241 nan 8.270 nan 0.000 0.429 25 L N -0.306 120.844 121.223 -0.122 0.000 2.191 25 L HA -0.212 4.128 4.340 0.000 0.000 0.212 25 L C 2.435 179.134 176.870 -0.285 0.000 1.103 25 L CA 1.043 55.767 54.840 -0.194 0.000 0.769 25 L CB -0.593 41.419 42.059 -0.078 0.000 0.908 25 L HN 0.515 nan 8.230 nan 0.000 0.438 26 W N 1.878 122.845 121.300 -0.556 0.000 2.354 26 W HA -0.251 4.409 4.660 0.001 0.000 0.315 26 W C 2.284 178.695 176.519 -0.181 0.000 1.206 26 W CA 1.429 58.480 57.345 -0.490 0.000 1.290 26 W CB 0.023 29.020 29.460 -0.771 0.000 1.152 26 W HN 0.077 nan 8.180 nan 0.000 0.489 27 K N 0.239 120.562 120.400 -0.128 0.000 2.097 27 K HA -0.134 4.186 4.320 0.000 0.000 0.206 27 K C 2.133 178.581 176.600 -0.253 0.000 1.049 27 K CA 1.883 58.054 56.287 -0.192 0.000 0.933 27 K CB -0.417 32.040 32.500 -0.072 0.000 0.717 27 K HN -0.018 nan 8.250 nan 0.000 0.442 28 S N 0.415 115.928 115.700 -0.310 0.000 2.402 28 S HA -0.157 4.313 4.470 0.000 0.000 0.229 28 S C 1.697 175.955 174.600 -0.569 0.000 1.021 28 S CA 0.904 58.858 58.200 -0.410 0.000 0.974 28 S CB -0.320 62.580 63.200 -0.501 0.000 0.800 28 S HN 0.349 nan 8.310 nan 0.000 0.484 29 Y N 2.324 122.125 120.300 -0.832 0.000 2.242 29 Y HA -0.097 4.453 4.550 0.001 0.000 0.291 29 Y C 2.282 178.084 175.900 -0.163 0.000 1.137 29 Y CA 1.350 59.153 58.100 -0.496 0.000 1.181 29 Y CB -0.405 37.866 38.460 -0.316 0.000 0.989 29 Y HN 0.248 nan 8.280 nan 0.000 0.527 30 Q N -0.258 119.336 119.800 -0.344 0.000 2.119 30 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 30 Q C 1.670 177.487 176.000 -0.305 0.000 0.972 30 Q CA 1.445 56.975 55.803 -0.455 0.000 0.847 30 Q CB -0.085 28.311 28.738 -0.570 0.000 0.903 30 Q HN 0.491 nan 8.270 nan 0.000 0.433 31 D N 0.384 120.652 120.400 -0.220 0.000 2.117 31 D HA -0.157 4.484 4.640 0.000 0.000 0.197 31 D C 1.564 177.799 176.300 -0.109 0.000 0.987 31 D CA 0.811 54.724 54.000 -0.146 0.000 0.829 31 D CB -0.317 40.423 40.800 -0.099 0.000 0.961 31 D HN 0.148 nan 8.370 nan 0.000 0.460 32 F N 0.579 120.403 119.950 -0.211 0.000 2.091 32 F HA -0.262 4.265 4.527 0.000 0.000 0.299 32 F C 1.961 177.583 175.800 -0.296 0.000 1.103 32 F CA 1.478 59.348 58.000 -0.215 0.000 1.228 32 F CB -0.583 38.315 39.000 -0.170 0.000 0.984 32 F HN -0.020 nan 8.300 nan 0.000 0.477 33 Y N 0.663 120.736 120.300 -0.378 0.000 2.529 33 Y HA 0.044 4.595 4.550 0.000 0.000 0.290 33 Y C 0.637 176.318 175.900 -0.365 0.000 1.177 33 Y CA 0.635 58.463 58.100 -0.454 0.000 1.305 33 Y CB -0.334 37.908 38.460 -0.363 0.000 1.047 33 Y HN 0.194 nan 8.280 nan 0.000 0.522 34 E N -0.518 119.562 120.200 -0.200 0.000 2.513 34 E HA -0.189 4.161 4.350 0.000 0.000 0.257 34 E C -0.637 175.851 176.600 -0.185 0.000 1.098 34 E CA 0.390 56.682 56.400 -0.179 0.000 0.752 34 E CB -1.988 27.616 29.700 -0.160 0.000 1.324 34 E HN 0.288 nan 8.360 nan 0.000 0.403 35 V N -3.738 116.015 119.914 -0.268 0.000 3.158 35 V HA 0.857 4.978 4.120 0.000 0.000 0.315 35 V C -0.086 175.738 176.094 -0.450 0.000 1.148 35 V CA -0.383 61.704 62.300 -0.356 0.000 1.042 35 V CB 2.326 33.861 31.823 -0.481 0.000 1.101 35 V HN 0.068 nan 8.190 nan 0.000 0.448 36 S N 0.619 116.055 115.700 -0.439 0.000 2.776 36 S HA 0.754 5.224 4.470 0.000 0.000 0.284 36 S C -1.509 172.977 174.600 -0.190 0.000 1.160 36 S CA -0.374 57.630 58.200 -0.327 0.000 1.051 36 S CB 0.393 63.506 63.200 -0.145 0.000 1.037 36 S HN 0.563 nan 8.310 nan 0.000 0.485 37 F N 4.573 124.519 119.950 -0.006 0.000 2.432 37 F HA 0.600 5.127 4.527 0.000 0.000 0.329 37 F C -1.541 174.324 175.800 0.109 0.000 1.076 37 F CA -2.285 55.762 58.000 0.078 0.000 1.018 37 F CB 0.337 39.437 39.000 0.167 0.000 1.201 37 F HN 0.368 nan 8.300 nan 0.000 0.489 38 P HA 0.044 nan 4.420 nan 0.000 0.272 38 P C -0.008 177.439 177.300 0.246 0.000 1.230 38 P CA -0.048 63.176 63.100 0.206 0.000 0.788 38 P CB 0.977 32.762 31.700 0.142 0.000 0.949 39 D N -0.019 120.493 120.400 0.187 0.000 2.310 39 D HA -0.153 4.487 4.640 0.000 0.000 0.212 39 D C 0.883 177.293 176.300 0.183 0.000 0.965 39 D CA 1.025 55.144 54.000 0.199 0.000 0.879 39 D CB -0.001 40.882 40.800 0.139 0.000 0.921 39 D HN 0.198 nan 8.370 nan 0.000 0.510 40 D N -0.335 120.151 120.400 0.143 0.000 2.183 40 D HA -0.101 4.539 4.640 0.000 0.000 0.203 40 D C 1.816 178.202 176.300 0.143 0.000 0.969 40 D CA 0.284 54.348 54.000 0.107 0.000 0.842 40 D CB -0.142 40.685 40.800 0.045 0.000 0.957 40 D HN 0.236 nan 8.370 nan 0.000 0.484 41 L N 0.910 122.247 121.223 0.191 0.000 2.201 41 L HA -0.106 4.234 4.340 0.000 0.000 0.212 41 L C 1.047 178.062 176.870 0.241 0.000 1.105 41 L CA 1.588 56.568 54.840 0.234 0.000 0.775 41 L CB -0.325 41.886 42.059 0.254 0.000 0.913 41 L HN -0.169 nan 8.230 nan 0.000 0.440 42 D N -0.424 120.152 120.400 0.293 0.000 2.117 42 D HA -0.166 4.475 4.640 0.000 0.000 0.197 42 D C 1.701 178.069 176.300 0.114 0.000 0.987 42 D CA 1.495 55.637 54.000 0.238 0.000 0.829 42 D CB -0.136 40.865 40.800 0.335 0.000 0.961 42 D HN 0.392 nan 8.370 nan 0.000 0.460 43 D N -0.507 119.962 120.400 0.115 0.000 2.162 43 D HA -0.096 4.544 4.640 0.000 0.000 0.203 43 D C 1.816 178.134 176.300 0.032 0.000 0.967 43 D CA 0.261 54.304 54.000 0.071 0.000 0.840 43 D CB -0.333 40.517 40.800 0.082 0.000 0.972 43 D HN 0.155 nan 8.370 nan 0.000 0.482 44 F N 2.690 122.570 119.950 -0.117 0.000 2.051 44 F HA -0.164 4.363 4.527 0.000 0.000 0.296 44 F C 1.952 177.539 175.800 -0.356 0.000 1.122 44 F CA 1.238 59.127 58.000 -0.185 0.000 1.201 44 F CB -0.400 38.518 39.000 -0.138 0.000 0.978 44 F HN -0.188 nan 8.300 nan 0.000 0.472 45 N N -0.010 118.433 118.700 -0.428 0.000 2.069 45 N HA -0.238 4.502 4.740 0.000 0.000 0.191 45 N C 1.937 176.481 175.510 -1.609 0.000 1.031 45 N CA 1.602 54.064 53.050 -0.981 0.000 0.852 45 N CB -1.044 37.000 38.487 -0.738 0.000 1.018 45 N HN 0.333 nan 8.380 nan 0.000 0.423 46 F N 1.395 120.634 119.950 -1.185 0.000 2.234 46 F HA 0.015 4.542 4.527 0.000 0.000 0.299 46 F C 2.253 177.678 175.800 -0.626 0.000 1.087 46 F CA 1.129 58.556 58.000 -0.954 0.000 1.340 46 F CB -0.555 38.090 39.000 -0.591 0.000 1.031 46 F HN 0.028 nan 8.300 nan 0.000 0.500 47 G N -0.167 108.360 108.800 -0.455 0.000 2.421 47 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 47 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 47 G C 1.847 176.444 174.900 -0.505 0.000 1.171 47 G CA 0.494 45.373 45.100 -0.369 0.000 0.775 47 G HN 0.264 nan 8.290 nan 0.000 0.543 48 R N -0.678 119.388 120.500 -0.724 0.000 2.120 48 R HA -0.005 4.335 4.340 0.000 0.000 0.234 48 R C 2.307 178.287 176.300 -0.533 0.000 1.123 48 R CA 0.892 56.583 56.100 -0.682 0.000 0.975 48 R CB -0.380 29.413 30.300 -0.844 0.000 0.866 48 R HN 0.348 nan 8.270 nan 0.000 0.446 49 F N 0.925 120.514 119.950 -0.602 0.000 2.113 49 F HA -0.096 4.431 4.527 0.000 0.000 0.297 49 F C 2.203 177.690 175.800 -0.521 0.000 1.103 49 F CA 0.862 58.499 58.000 -0.604 0.000 1.248 49 F CB -0.885 37.645 39.000 -0.783 0.000 0.999 49 F HN -0.078 nan 8.300 nan 0.000 0.475 50 L N -0.736 120.271 121.223 -0.360 0.000 2.156 50 L HA -0.100 4.240 4.340 0.000 0.000 0.208 50 L C 0.530 177.265 176.870 -0.225 0.000 1.095 50 L CA 0.632 55.300 54.840 -0.287 0.000 0.770 50 L CB -0.640 41.250 42.059 -0.283 0.000 0.914 50 L HN -0.015 nan 8.230 nan 0.000 0.439 51 D N 1.480 121.726 120.400 -0.256 0.000 2.363 51 D HA 0.010 4.650 4.640 0.000 0.000 0.263 51 D C -1.325 174.847 176.300 -0.213 0.000 1.258 51 D CA -1.925 51.946 54.000 -0.217 0.000 0.907 51 D CB 1.165 41.820 40.800 -0.241 0.000 1.107 51 D HN -0.006 nan 8.370 nan 0.000 0.495 52 P HA -0.121 nan 4.420 nan 0.000 0.221 52 P C 0.665 177.896 177.300 -0.114 0.000 1.150 52 P CA 0.596 63.627 63.100 -0.116 0.000 0.800 52 P CB 0.478 32.132 31.700 -0.076 0.000 0.787 53 N N -0.042 118.583 118.700 -0.125 0.000 2.270 53 N HA -0.021 4.720 4.740 0.000 0.000 0.181 53 N C 0.876 176.292 175.510 -0.157 0.000 1.016 53 N CA 0.713 53.697 53.050 -0.111 0.000 0.870 53 N CB -0.262 38.168 38.487 -0.096 0.000 0.979 53 N HN 0.193 nan 8.380 nan 0.000 0.431 54 I N 1.635 122.064 120.570 -0.236 0.000 2.371 54 I HA 0.079 4.249 4.170 0.000 0.000 0.290 54 I C 0.740 176.566 176.117 -0.485 0.000 1.028 54 I CA -0.188 60.922 61.300 -0.316 0.000 1.345 54 I CB 0.687 38.468 38.000 -0.366 0.000 1.407 54 I HN -0.175 nan 8.210 nan 0.000 0.501 55 K N 6.768 126.873 120.400 -0.491 0.000 3.216 55 K HA 0.269 4.589 4.320 0.000 0.000 0.277 55 K C -0.081 175.731 176.600 -1.313 0.000 1.246 55 K CA 0.045 55.799 56.287 -0.888 0.000 1.227 55 K CB 0.048 32.350 32.500 -0.329 0.000 1.487 55 K HN 0.534 nan 8.250 nan 0.000 0.341 56 M N 1.354 120.202 119.600 -1.253 0.000 2.259 56 M HA 0.342 4.822 4.480 0.000 0.000 0.304 56 M C -1.706 174.126 176.300 -0.780 0.000 1.019 56 M CA -0.565 54.292 55.300 -0.739 0.000 0.922 56 M CB 1.417 33.829 32.600 -0.313 0.000 1.600 56 M HN 0.179 nan 8.290 nan 0.000 0.433 57 W N 2.705 123.770 121.300 -0.391 0.000 2.967 57 W HA 0.855 5.515 4.660 0.000 0.000 0.342 57 W C -0.987 174.950 176.519 -0.970 0.000 1.162 57 W CA -1.137 55.826 57.345 -0.636 0.000 1.085 57 W CB 1.843 30.865 29.460 -0.730 0.000 1.460 57 W HN 0.735 nan 8.180 nan 0.000 0.584 58 A N 0.507 123.056 122.820 -0.453 0.000 2.491 58 A HA 0.732 5.052 4.320 0.000 0.000 0.293 58 A C -1.333 176.270 177.584 0.032 0.000 1.047 58 A CA -0.426 51.327 52.037 -0.474 0.000 0.735 58 A CB 0.952 19.052 19.000 -1.501 0.000 1.281 58 A HN 0.715 nan 8.150 nan 0.000 0.398 59 A N 1.002 123.898 122.820 0.127 0.000 2.313 59 A HA 0.920 5.240 4.320 0.000 0.000 0.323 59 A C -0.841 176.686 177.584 -0.096 0.000 1.133 59 A CA -0.688 51.274 52.037 -0.125 0.000 0.847 59 A CB 1.494 20.201 19.000 -0.489 0.000 1.308 59 A HN 1.579 nan 8.150 nan 0.000 0.475 60 V N 0.212 120.013 119.914 -0.188 0.000 2.686 60 V HA 0.613 4.734 4.120 0.000 0.000 0.306 60 V C 0.163 176.158 176.094 -0.166 0.000 1.065 60 V CA -0.320 61.935 62.300 -0.074 0.000 0.894 60 V CB 1.704 33.561 31.823 0.056 0.000 1.004 60 V HN 1.345 nan 8.190 nan 0.000 0.424 61 A N 4.924 127.669 122.820 -0.125 0.000 2.328 61 A HA 0.807 5.127 4.320 0.000 0.000 0.284 61 A C -0.587 176.952 177.584 -0.077 0.000 1.160 61 A CA -0.262 51.695 52.037 -0.134 0.000 0.818 61 A CB 0.728 19.655 19.000 -0.122 0.000 1.087 61 A HN 0.782 nan 8.150 nan 0.000 0.504 62 V N 2.320 122.188 119.914 -0.077 0.000 2.823 62 V HA 0.322 4.442 4.120 0.000 0.000 0.312 62 V C -0.046 176.024 176.094 -0.040 0.000 1.072 62 V CA -0.845 61.430 62.300 -0.042 0.000 0.937 62 V CB 1.935 33.739 31.823 -0.032 0.000 1.013 62 V HN 0.973 nan 8.190 nan 0.000 0.430 63 E N 1.248 121.433 120.200 -0.025 0.000 2.257 63 E HA 0.199 4.549 4.350 0.000 0.000 0.278 63 E C 0.434 177.024 176.600 -0.018 0.000 1.049 63 E CA -0.145 56.241 56.400 -0.023 0.000 0.876 63 E CB 1.093 30.784 29.700 -0.016 0.000 1.035 63 E HN 0.695 nan 8.360 nan 0.000 0.419 64 S N 1.617 117.305 115.700 -0.020 0.000 2.447 64 S HA -0.162 4.308 4.470 0.000 0.000 0.233 64 S C 2.021 176.616 174.600 -0.009 0.000 1.006 64 S CA 1.028 59.219 58.200 -0.015 0.000 0.957 64 S CB -0.020 63.170 63.200 -0.016 0.000 0.773 64 S HN 0.635 nan 8.310 nan 0.000 0.507 65 S N 2.053 117.747 115.700 -0.009 0.000 2.348 65 S HA -0.067 4.404 4.470 0.000 0.000 0.221 65 S C 1.477 176.076 174.600 -0.003 0.000 1.033 65 S CA 1.088 59.285 58.200 -0.006 0.000 1.010 65 S CB -0.428 62.768 63.200 -0.007 0.000 0.891 65 S HN 0.571 nan 8.310 nan 0.000 0.442 66 S N 0.923 116.621 115.700 -0.002 0.000 3.831 66 S HA 0.636 5.106 4.470 0.000 0.000 0.222 66 S C -0.070 174.532 174.600 0.003 0.000 1.036 66 S CA -0.300 57.901 58.200 0.002 0.000 1.519 66 S CB 0.375 63.577 63.200 0.003 0.000 1.039 66 S HN 0.301 nan 8.310 nan 0.000 0.690 67 E N 0.253 120.457 120.200 0.007 0.000 4.120 67 E HA 0.363 4.713 4.350 0.000 0.000 0.202 67 E C -1.072 175.536 176.600 0.015 0.000 1.067 67 E CA -0.246 56.160 56.400 0.011 0.000 1.424 67 E CB 0.185 29.895 29.700 0.017 0.000 1.164 67 E HN 0.407 nan 8.360 nan 0.000 0.439 68 K N 1.165 121.571 120.400 0.009 0.000 2.276 68 K HA 0.326 4.646 4.320 0.000 0.000 0.285 68 K C -0.449 176.159 176.600 0.013 0.000 1.062 68 K CA -0.303 55.992 56.287 0.013 0.000 0.918 68 K CB 0.298 32.802 32.500 0.007 0.000 1.055 68 K HN 0.277 nan 8.250 nan 0.000 0.477 69 I N 7.835 128.422 120.570 0.028 0.000 2.421 69 I HA 0.049 4.219 4.170 0.000 0.000 0.291 69 I C 1.113 177.248 176.117 0.030 0.000 1.089 69 I CA 0.080 61.401 61.300 0.036 0.000 1.354 69 I CB 0.308 38.350 38.000 0.070 0.000 1.413 69 I HN 0.736 nan 8.210 nan 0.000 0.513 70 I N 2.599 123.175 120.570 0.009 0.000 4.070 70 I HA 0.481 4.651 4.170 0.000 0.000 0.328 70 I C 0.779 176.896 176.117 -0.000 0.000 1.298 70 I CA -0.099 61.203 61.300 0.002 0.000 1.173 70 I CB 0.466 38.451 38.000 -0.025 0.000 1.051 70 I HN 0.468 nan 8.210 nan 0.000 0.409 71 G N 1.826 110.624 108.800 -0.004 0.000 2.672 71 G HA2 0.678 4.639 3.960 0.000 0.000 0.292 71 G HA3 0.678 4.639 3.960 0.000 0.000 0.292 71 G C -1.474 173.439 174.900 0.022 0.000 1.375 71 G CA -0.698 44.395 45.100 -0.012 0.000 0.890 71 G HN 0.145 nan 8.290 nan 0.000 0.476 72 M N 1.149 120.769 119.600 0.033 0.000 2.421 72 M HA 0.790 5.270 4.480 0.000 0.000 0.287 72 M C -2.299 174.026 176.300 0.042 0.000 1.183 72 M CA -0.969 54.379 55.300 0.080 0.000 0.916 72 M CB 2.440 35.081 32.600 0.068 0.000 1.701 72 M HN 0.530 nan 8.290 nan 0.000 0.470 73 I N 4.516 125.136 120.570 0.082 0.000 2.563 73 I HA 0.406 4.576 4.170 0.000 0.000 0.285 73 I C -1.655 174.603 176.117 0.236 0.000 1.123 73 I CA -0.482 60.858 61.300 0.068 0.000 1.059 73 I CB 1.622 39.577 38.000 -0.075 0.000 1.229 73 I HN 0.750 nan 8.210 nan 0.000 0.442 74 N N 8.489 127.342 118.700 0.255 0.000 2.400 74 N HA 0.639 5.379 4.740 0.000 0.000 0.288 74 N C -1.217 174.563 175.510 0.450 0.000 1.024 74 N CA -0.115 53.108 53.050 0.290 0.000 0.894 74 N CB 1.587 40.292 38.487 0.363 0.000 1.173 74 N HN 0.490 nan 8.380 nan 0.000 0.487 75 F N -0.338 119.734 119.950 0.202 0.000 2.645 75 F HA 0.810 5.337 4.527 0.000 0.000 0.310 75 F C -1.222 174.865 175.800 0.480 0.000 1.102 75 F CA -1.429 56.703 58.000 0.221 0.000 0.952 75 F CB 1.320 40.408 39.000 0.146 0.000 1.326 75 F HN 0.320 nan 8.300 nan 0.000 0.456 76 F N -0.041 120.164 119.950 0.425 0.000 2.685 76 F HA 0.635 5.162 4.527 0.000 0.000 0.315 76 F C -1.715 174.340 175.800 0.426 0.000 1.126 76 F CA -1.364 56.791 58.000 0.259 0.000 0.950 76 F CB 1.465 40.527 39.000 0.102 0.000 1.360 76 F HN 0.699 nan 8.300 nan 0.000 0.469 77 N N 0.047 119.087 118.700 0.566 0.000 2.473 77 N HA 0.599 5.339 4.740 0.000 0.000 0.291 77 N C -1.328 174.504 175.510 0.537 0.000 1.083 77 N CA -0.178 53.152 53.050 0.467 0.000 0.951 77 N CB 0.851 39.583 38.487 0.407 0.000 1.164 77 N HN 0.957 nan 8.380 nan 0.000 0.480 78 H N 0.595 119.880 119.070 0.359 0.000 3.037 78 H HA 0.383 4.939 4.556 0.000 0.000 0.355 78 H C -0.796 174.651 175.328 0.197 0.000 1.263 78 H CA -0.939 55.287 56.048 0.297 0.000 1.129 78 H CB 0.484 30.486 29.762 0.399 0.000 1.861 78 H HN 0.351 nan 8.280 nan 0.000 0.546 79 M N 0.856 120.672 119.600 0.361 0.000 1.878 79 M HA 0.357 4.837 4.480 0.000 0.000 0.236 79 M C -0.088 176.357 176.300 0.242 0.000 1.315 79 M CA 0.385 55.821 55.300 0.228 0.000 0.986 79 M CB 0.632 33.330 32.600 0.164 0.000 1.324 79 M HN 0.824 nan 8.290 nan 0.000 0.474 80 T N -1.114 113.524 114.554 0.140 0.000 3.087 80 T HA 0.207 4.557 4.350 0.000 0.000 0.351 80 T C 0.309 175.076 174.700 0.112 0.000 1.520 80 T CA -0.275 61.894 62.100 0.115 0.000 1.111 80 T CB 0.999 69.905 68.868 0.063 0.000 1.353 80 T HN 0.861 nan 8.240 nan 0.000 0.481 81 T N -0.134 114.522 114.554 0.170 0.000 3.081 81 T HA 0.103 4.453 4.350 0.000 0.000 0.255 81 T C 1.073 175.885 174.700 0.187 0.000 1.113 81 T CA 0.210 62.402 62.100 0.153 0.000 1.082 81 T CB -0.173 68.803 68.868 0.180 0.000 0.939 81 T HN 0.610 nan 8.240 nan 0.000 0.506 82 W N 1.981 123.236 121.300 -0.075 0.000 3.256 82 W HA 0.538 5.198 4.660 0.000 0.000 0.269 82 W C 0.203 176.674 176.519 -0.081 0.000 1.310 82 W CA -0.683 56.618 57.345 -0.073 0.000 1.673 82 W CB -0.187 29.243 29.460 -0.050 0.000 1.115 82 W HN 0.316 nan 8.180 nan 0.000 0.686 83 D N -3.403 117.047 120.400 0.084 0.000 2.694 83 D HA 0.096 4.736 4.640 0.000 0.000 0.260 83 D C 0.102 176.384 176.300 -0.030 0.000 1.250 83 D CA -0.765 53.255 54.000 0.034 0.000 0.763 83 D CB 0.216 41.101 40.800 0.141 0.000 1.311 83 D HN -0.259 nan 8.370 nan 0.000 0.420 84 F N 0.640 120.624 119.950 0.058 0.000 2.259 84 F HA 0.164 4.691 4.527 0.000 0.000 0.298 84 F C 1.290 177.122 175.800 0.054 0.000 1.088 84 F CA 0.586 58.616 58.000 0.049 0.000 1.358 84 F CB -0.025 38.997 39.000 0.035 0.000 1.040 84 F HN -0.095 nan 8.300 nan 0.000 0.505 85 K N 1.379 121.924 120.400 0.241 0.000 2.276 85 K HA 0.094 4.414 4.320 0.000 0.000 0.283 85 K C -0.485 176.182 176.600 0.111 0.000 1.044 85 K CA -0.632 55.747 56.287 0.154 0.000 0.944 85 K CB 0.557 33.131 32.500 0.124 0.000 1.012 85 K HN -0.112 nan 8.250 nan 0.000 0.472 86 D N 2.173 122.635 120.400 0.104 0.000 2.384 86 D HA 0.140 4.781 4.640 0.000 0.000 0.244 86 D C -0.012 176.310 176.300 0.037 0.000 1.251 86 D CA 0.123 54.170 54.000 0.078 0.000 0.961 86 D CB 0.720 41.589 40.800 0.115 0.000 1.116 86 D HN 0.243 nan 8.370 nan 0.000 0.484 87 K N 0.074 120.438 120.400 -0.060 0.000 2.295 87 K HA 0.567 4.887 4.320 0.000 0.000 0.239 87 K C -0.625 175.966 176.600 -0.015 0.000 0.991 87 K CA -0.889 55.354 56.287 -0.074 0.000 0.845 87 K CB 1.911 34.286 32.500 -0.209 0.000 1.197 87 K HN 0.203 nan 8.250 nan 0.000 0.441 88 I N 2.100 122.752 120.570 0.136 0.000 2.404 88 I HA 0.213 4.383 4.170 0.000 0.000 0.293 88 I C -1.091 175.168 176.117 0.238 0.000 0.992 88 I CA -0.663 60.773 61.300 0.228 0.000 1.149 88 I CB 1.126 39.299 38.000 0.287 0.000 1.315 88 I HN 0.601 nan 8.210 nan 0.000 0.446 89 Y N 7.128 127.353 120.300 -0.124 0.000 2.335 89 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 89 Y C -0.315 175.430 175.900 -0.257 0.000 0.977 89 Y CA -1.005 56.854 58.100 -0.401 0.000 1.114 89 Y CB 1.275 39.388 38.460 -0.579 0.000 1.182 89 Y HN 0.398 nan 8.280 nan 0.000 0.463 90 I N 7.163 127.380 120.570 -0.588 0.000 2.308 90 I HA 0.099 4.269 4.170 0.000 0.000 0.293 90 I C 0.873 176.535 176.117 -0.758 0.000 1.078 90 I CA 0.221 61.281 61.300 -0.400 0.000 1.292 90 I CB 0.643 38.467 38.000 -0.295 0.000 1.423 90 I HN 0.797 nan 8.210 nan 0.000 0.493 91 N N 3.795 122.236 118.700 -0.432 0.000 2.173 91 N HA -0.049 4.691 4.740 0.000 0.000 0.184 91 N C -0.151 175.433 175.510 0.122 0.000 1.025 91 N CA 0.822 53.780 53.050 -0.153 0.000 0.852 91 N CB 0.504 39.219 38.487 0.379 0.000 0.998 91 N HN 0.538 nan 8.380 nan 0.000 0.427 92 D N -0.283 120.203 120.400 0.143 0.000 2.490 92 D HA 0.427 5.067 4.640 0.000 0.000 0.232 92 D C -1.395 174.886 176.300 -0.032 0.000 1.053 92 D CA -0.459 53.585 54.000 0.073 0.000 0.914 92 D CB 2.692 43.462 40.800 -0.049 0.000 1.431 92 D HN -0.031 nan 8.370 nan 0.000 0.483 93 L N 1.596 122.777 121.223 -0.069 0.000 2.676 93 L HA 0.443 4.783 4.340 0.000 0.000 0.262 93 L C -2.412 174.490 176.870 0.053 0.000 0.932 93 L CA -0.484 54.337 54.840 -0.033 0.000 0.932 93 L CB 1.698 43.727 42.059 -0.049 0.000 1.355 93 L HN 0.481 nan 8.230 nan 0.000 0.421 94 Y N 4.632 124.858 120.300 -0.124 0.000 2.358 94 Y HA 0.737 5.287 4.550 0.000 0.000 0.324 94 Y C -1.639 174.197 175.900 -0.107 0.000 1.123 94 Y CA -0.699 57.345 58.100 -0.095 0.000 1.067 94 Y CB 1.869 40.323 38.460 -0.009 0.000 1.230 94 Y HN 0.417 nan 8.280 nan 0.000 0.429 95 V N 4.921 124.485 119.914 -0.584 0.000 2.483 95 V HA 0.184 4.305 4.120 0.000 0.000 0.295 95 V C -0.384 175.407 176.094 -0.504 0.000 1.035 95 V CA -0.930 61.142 62.300 -0.381 0.000 0.896 95 V CB 1.707 33.348 31.823 -0.303 0.000 0.986 95 V HN 0.842 nan 8.190 nan 0.000 0.447 96 D N 2.510 122.814 120.400 -0.161 0.000 2.586 96 D HA -0.109 4.531 4.640 0.000 0.000 0.234 96 D C 1.290 177.512 176.300 -0.129 0.000 1.132 96 D CA 0.722 54.698 54.000 -0.040 0.000 0.860 96 D CB 0.670 41.471 40.800 0.002 0.000 1.159 96 D HN 0.759 nan 8.370 nan 0.000 0.490 97 E N 2.439 122.593 120.200 -0.076 0.000 2.273 97 E HA -0.280 4.070 4.350 0.000 0.000 0.198 97 E C 0.550 177.111 176.600 -0.065 0.000 1.002 97 E CA 1.319 57.668 56.400 -0.085 0.000 0.828 97 E CB 0.106 29.806 29.700 -0.000 0.000 0.747 97 E HN 0.586 nan 8.360 nan 0.000 0.491 98 N N -1.094 117.581 118.700 -0.042 0.000 2.325 98 N HA 0.052 4.792 4.740 0.000 0.000 0.182 98 N C 0.385 175.866 175.510 -0.047 0.000 1.088 98 N CA 0.223 53.251 53.050 -0.036 0.000 0.879 98 N CB 0.902 39.378 38.487 -0.017 0.000 0.983 98 N HN -0.115 nan 8.380 nan 0.000 0.471 99 S N 0.073 115.734 115.700 -0.064 0.000 2.575 99 S HA 0.243 4.713 4.470 0.000 0.000 0.237 99 S C 0.377 174.920 174.600 -0.095 0.000 0.975 99 S CA -0.396 57.762 58.200 -0.069 0.000 0.960 99 S CB 0.388 63.551 63.200 -0.061 0.000 0.822 99 S HN 0.192 nan 8.310 nan 0.000 0.472 100 R N 0.692 121.126 120.500 -0.110 0.000 2.615 100 R HA 0.346 4.686 4.340 0.000 0.000 0.270 100 R C 0.489 176.729 176.300 -0.100 0.000 1.081 100 R CA -0.226 55.797 56.100 -0.130 0.000 1.154 100 R CB 0.450 30.655 30.300 -0.157 0.000 1.063 100 R HN 0.028 nan 8.270 nan 0.000 0.519 101 V N 0.710 120.562 119.914 -0.104 0.000 4.591 101 V HA -0.276 3.844 4.120 0.000 0.000 0.261 101 V C 0.570 176.623 176.094 -0.068 0.000 0.425 101 V CA 1.749 64.001 62.300 -0.081 0.000 0.826 101 V CB -1.490 30.293 31.823 -0.068 0.000 0.812 101 V HN 0.856 nan 8.190 nan 0.000 1.340 102 K N 0.036 120.391 120.400 -0.074 0.000 2.367 102 K HA 0.510 4.830 4.320 0.000 0.000 0.195 102 K C 1.548 178.110 176.600 -0.064 0.000 1.060 102 K CA 1.098 57.347 56.287 -0.063 0.000 1.022 102 K CB 1.021 33.484 32.500 -0.062 0.000 0.894 102 K HN 1.041 nan 8.250 nan 0.000 0.540 103 G N -0.323 108.431 108.800 -0.077 0.000 2.192 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.193 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.193 103 G C 1.060 175.902 174.900 -0.096 0.000 0.999 103 G CA 0.257 45.311 45.100 -0.078 0.000 0.659 103 G HN 0.271 nan 8.290 nan 0.000 0.503 104 A N 0.508 123.265 122.820 -0.106 0.000 1.902 104 A HA 0.303 4.623 4.320 0.000 0.000 0.217 104 A C 2.761 180.256 177.584 -0.147 0.000 1.181 104 A CA 2.531 54.494 52.037 -0.122 0.000 0.623 104 A CB -1.014 17.914 19.000 -0.120 0.000 0.818 104 A HN 1.586 nan 8.150 nan 0.000 0.443 105 G N -0.625 108.082 108.800 -0.156 0.000 2.421 105 G HA2 0.017 3.977 3.960 0.000 0.000 0.216 105 G HA3 0.017 3.977 3.960 0.000 0.000 0.216 105 G C 1.564 176.356 174.900 -0.180 0.000 1.171 105 G CA 1.262 46.257 45.100 -0.175 0.000 0.775 105 G HN 0.734 nan 8.290 nan 0.000 0.543 106 G N 0.514 109.227 108.800 -0.146 0.000 2.442 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 106 G C 1.832 176.630 174.900 -0.170 0.000 1.141 106 G CA 1.192 46.208 45.100 -0.139 0.000 0.763 106 G HN 0.479 nan 8.290 nan 0.000 0.554 107 K N -0.344 119.967 120.400 -0.148 0.000 2.097 107 K HA 0.145 4.465 4.320 0.000 0.000 0.205 107 K C 2.512 179.008 176.600 -0.173 0.000 1.050 107 K CA 0.496 56.700 56.287 -0.139 0.000 0.938 107 K CB -0.221 32.209 32.500 -0.117 0.000 0.718 107 K HN 0.256 nan 8.250 nan 0.000 0.442 108 L N 0.783 121.877 121.223 -0.214 0.000 2.046 108 L HA -0.190 4.150 4.340 0.000 0.000 0.208 108 L C 2.271 178.951 176.870 -0.316 0.000 1.077 108 L CA 1.229 55.919 54.840 -0.251 0.000 0.747 108 L CB -0.353 41.563 42.059 -0.238 0.000 0.896 108 L HN 0.181 nan 8.230 nan 0.000 0.432 109 I N -0.846 119.476 120.570 -0.413 0.000 2.315 109 I HA -0.262 3.909 4.170 0.000 0.000 0.248 109 I C 2.613 178.232 176.117 -0.831 0.000 1.117 109 I CA 0.816 61.720 61.300 -0.660 0.000 1.404 109 I CB -0.219 37.344 38.000 -0.728 0.000 1.071 109 I HN 0.293 nan 8.210 nan 0.000 0.419 110 Q N 1.064 120.532 119.800 -0.554 0.000 2.124 110 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 110 Q C 2.025 177.884 176.000 -0.236 0.000 0.977 110 Q CA 1.850 57.414 55.803 -0.399 0.000 0.850 110 Q CB -0.549 28.085 28.738 -0.174 0.000 0.901 110 Q HN 0.494 nan 8.270 nan 0.000 0.429 111 F N -0.721 119.013 119.950 -0.360 0.000 2.134 111 F HA -0.166 4.361 4.527 0.000 0.000 0.299 111 F C 1.778 177.338 175.800 -0.401 0.000 1.097 111 F CA 1.313 59.109 58.000 -0.340 0.000 1.264 111 F CB -0.231 38.548 39.000 -0.369 0.000 1.001 111 F HN -0.042 nan 8.300 nan 0.000 0.479 112 V N -0.386 119.278 119.914 -0.417 0.000 2.343 112 V HA -0.312 3.808 4.120 0.000 0.000 0.247 112 V C 2.229 178.168 176.094 -0.259 0.000 1.051 112 V CA 1.768 63.697 62.300 -0.617 0.000 1.036 112 V CB -1.024 30.343 31.823 -0.759 0.000 0.654 112 V HN 0.329 nan 8.190 nan 0.000 0.451 113 Y N 1.000 121.138 120.300 -0.270 0.000 2.081 113 Y HA -0.232 4.319 4.550 0.000 0.000 0.280 113 Y C 2.610 178.400 175.900 -0.184 0.000 1.163 113 Y CA 1.333 59.337 58.100 -0.159 0.000 1.135 113 Y CB -1.167 37.239 38.460 -0.091 0.000 0.970 113 Y HN 0.371 nan 8.280 nan 0.000 0.498 114 D N -0.204 120.159 120.400 -0.063 0.000 2.117 114 D HA -0.131 4.509 4.640 0.000 0.000 0.197 114 D C 2.008 178.168 176.300 -0.233 0.000 0.987 114 D CA 1.184 55.093 54.000 -0.151 0.000 0.829 114 D CB -0.143 40.538 40.800 -0.199 0.000 0.961 114 D HN 0.347 nan 8.370 nan 0.000 0.460 115 E N 0.710 120.673 120.200 -0.395 0.000 2.150 115 E HA -0.040 4.310 4.350 0.000 0.000 0.193 115 E C 2.068 178.545 176.600 -0.204 0.000 0.985 115 E CA 0.621 56.809 56.400 -0.353 0.000 0.814 115 E CB -0.235 29.171 29.700 -0.490 0.000 0.752 115 E HN 0.224 nan 8.360 nan 0.000 0.466 116 A N 1.584 124.314 122.820 -0.149 0.000 1.929 116 A HA -0.160 4.161 4.320 0.000 0.000 0.216 116 A C 1.801 179.361 177.584 -0.041 0.000 1.176 116 A CA 1.478 53.479 52.037 -0.059 0.000 0.628 116 A CB -0.249 18.755 19.000 0.008 0.000 0.816 116 A HN 0.034 nan 8.150 nan 0.000 0.444 117 D N -0.007 120.361 120.400 -0.052 0.000 2.117 117 D HA -0.101 4.540 4.640 0.000 0.000 0.197 117 D C 1.742 178.020 176.300 -0.038 0.000 0.987 117 D CA 1.159 55.136 54.000 -0.039 0.000 0.829 117 D CB -0.223 40.552 40.800 -0.042 0.000 0.961 117 D HN 0.450 nan 8.370 nan 0.000 0.460 118 K N -0.000 120.364 120.400 -0.059 0.000 2.442 118 K HA 0.032 4.352 4.320 0.000 0.000 0.198 118 K C 1.762 178.342 176.600 -0.033 0.000 1.042 118 K CA 0.273 56.531 56.287 -0.049 0.000 0.958 118 K CB 0.198 32.658 32.500 -0.067 0.000 0.766 118 K HN 0.186 nan 8.250 nan 0.000 0.474 119 L N -0.773 120.430 121.223 -0.033 0.000 2.554 119 L HA 0.130 4.470 4.340 0.000 0.000 0.225 119 L C 1.097 177.985 176.870 0.030 0.000 1.104 119 L CA 0.237 55.077 54.840 0.001 0.000 0.866 119 L CB 0.307 42.363 42.059 -0.006 0.000 1.047 119 L HN 0.348 nan 8.230 nan 0.000 0.468 120 G N 0.781 109.592 108.800 0.019 0.000 2.143 120 G HA2 -0.283 3.678 3.960 0.000 0.000 0.249 120 G HA3 -0.283 3.678 3.960 0.000 0.000 0.249 120 G C 0.483 175.411 174.900 0.047 0.000 0.981 120 G CA 0.452 45.570 45.100 0.030 0.000 0.665 120 G HN 0.367 nan 8.290 nan 0.000 0.528 121 T N -2.000 112.584 114.554 0.050 0.000 3.466 121 T HA 0.648 4.998 4.350 0.000 0.000 0.297 121 T C -0.903 173.825 174.700 0.047 0.000 1.640 121 T CA -0.624 61.516 62.100 0.066 0.000 1.631 121 T CB 2.079 71.011 68.868 0.106 0.000 0.928 121 T HN 0.104 nan 8.240 nan 0.000 0.688 122 P HA -0.017 nan 4.420 nan 0.000 0.222 122 P C 0.768 178.060 177.300 -0.013 0.000 1.147 122 P CA 0.367 63.461 63.100 -0.011 0.000 0.790 122 P CB 0.138 31.824 31.700 -0.024 0.000 0.780 123 S N 0.526 116.238 115.700 0.019 0.000 2.465 123 S HA 0.210 4.680 4.470 0.000 0.000 0.307 123 S C -0.078 174.582 174.600 0.099 0.000 1.187 123 S CA -0.390 57.828 58.200 0.030 0.000 1.141 123 S CB -0.883 62.328 63.200 0.018 0.000 1.108 123 S HN -0.169 nan 8.310 nan 0.000 0.525 124 V N 7.485 127.473 119.914 0.122 0.000 2.555 124 V HA 0.678 4.798 4.120 0.000 0.000 0.302 124 V C -0.477 175.837 176.094 0.367 0.000 1.038 124 V CA -0.738 61.727 62.300 0.275 0.000 0.887 124 V CB 1.207 33.220 31.823 0.317 0.000 0.991 124 V HN 0.850 nan 8.190 nan 0.000 0.434 125 Y N 2.660 123.088 120.300 0.213 0.000 2.638 125 Y HA 0.889 5.439 4.550 0.000 0.000 0.335 125 Y C -1.469 174.627 175.900 0.327 0.000 1.155 125 Y CA -1.547 56.586 58.100 0.054 0.000 1.046 125 Y CB 1.552 39.968 38.460 -0.074 0.000 1.303 125 Y HN 0.739 nan 8.280 nan 0.000 0.460 126 W N 0.713 121.874 121.300 -0.232 0.000 2.989 126 W HA 0.687 5.347 4.660 0.000 0.000 0.344 126 W C -1.995 174.490 176.519 -0.057 0.000 1.233 126 W CA -1.363 55.797 57.345 -0.307 0.000 1.187 126 W CB 0.309 29.516 29.460 -0.421 0.000 1.443 126 W HN 1.040 nan 8.180 nan 0.000 0.573 127 C N 0.464 119.897 119.300 0.222 0.000 2.913 127 C HA 0.995 5.455 4.460 0.000 0.000 0.322 127 C C -0.384 174.794 174.990 0.313 0.000 1.292 127 C CA -0.182 58.945 59.018 0.181 0.000 1.649 127 C CB 1.595 29.463 27.740 0.213 0.000 2.139 127 C HN 1.090 nan 8.230 nan 0.000 0.475 128 T N -0.489 114.239 114.554 0.289 0.000 2.802 128 T HA 0.320 4.670 4.350 0.000 0.000 0.311 128 T C -1.667 173.193 174.700 0.266 0.000 1.405 128 T CA -0.226 62.101 62.100 0.379 0.000 1.016 128 T CB 1.593 70.789 68.868 0.547 0.000 1.352 128 T HN 0.915 nan 8.240 nan 0.000 0.498 129 D N 1.885 122.448 120.400 0.272 0.000 2.455 129 D HA 0.051 4.691 4.640 0.000 0.000 0.241 129 D C 1.491 177.836 176.300 0.075 0.000 1.138 129 D CA 0.374 54.470 54.000 0.160 0.000 0.877 129 D CB 1.163 42.054 40.800 0.151 0.000 1.187 129 D HN 0.736 nan 8.370 nan 0.000 0.451 130 E N 0.457 120.678 120.200 0.035 0.000 2.209 130 E HA -0.197 4.153 4.350 0.000 0.000 0.196 130 E C 1.328 177.845 176.600 -0.137 0.000 0.993 130 E CA 1.019 57.416 56.400 -0.006 0.000 0.819 130 E CB -0.066 29.646 29.700 0.019 0.000 0.745 130 E HN 0.295 nan 8.360 nan 0.000 0.477 131 S N 0.408 116.018 115.700 -0.150 0.000 2.593 131 S HA -0.013 4.458 4.470 0.000 0.000 0.217 131 S C 0.963 175.283 174.600 -0.466 0.000 0.966 131 S CA -0.227 57.798 58.200 -0.292 0.000 0.914 131 S CB -0.152 63.013 63.200 -0.058 0.000 0.776 131 S HN 0.082 nan 8.310 nan 0.000 0.523 132 N N 2.024 120.558 118.700 -0.277 0.000 3.050 132 N HA 0.131 4.871 4.740 0.000 0.000 0.289 132 N C 0.135 175.531 175.510 -0.190 0.000 1.209 132 N CA 0.029 53.003 53.050 -0.128 0.000 1.154 132 N CB -0.349 38.178 38.487 0.066 0.000 1.444 132 N HN 0.508 nan 8.380 nan 0.000 0.529 133 H N 0.049 119.141 119.070 0.037 0.000 2.462 133 H HA 0.017 4.573 4.556 0.000 0.000 0.292 133 H C 1.999 177.310 175.328 -0.028 0.000 1.049 133 H CA 0.969 57.026 56.048 0.014 0.000 1.334 133 H CB 0.467 30.238 29.762 0.015 0.000 1.404 133 H HN 0.371 nan 8.280 nan 0.000 0.544 134 R N 0.892 121.414 120.500 0.038 0.000 2.066 134 R HA -0.090 4.251 4.340 0.000 0.000 0.232 134 R C 2.285 178.493 176.300 -0.154 0.000 1.131 134 R CA 1.219 57.295 56.100 -0.041 0.000 0.955 134 R CB -0.212 30.061 30.300 -0.045 0.000 0.851 134 R HN 0.340 nan 8.270 nan 0.000 0.432 135 A N 0.602 123.283 122.820 -0.233 0.000 1.929 135 A HA -0.131 4.189 4.320 0.000 0.000 0.216 135 A C 1.976 179.107 177.584 -0.756 0.000 1.176 135 A CA 1.104 52.812 52.037 -0.549 0.000 0.628 135 A CB -0.323 18.358 19.000 -0.531 0.000 0.816 135 A HN 0.486 nan 8.150 nan 0.000 0.444 136 Q N -0.956 118.658 119.800 -0.310 0.000 2.291 136 Q HA -0.070 4.271 4.340 0.000 0.000 0.205 136 Q C 1.629 177.637 176.000 0.013 0.000 0.970 136 Q CA 0.621 56.404 55.803 -0.034 0.000 0.876 136 Q CB -0.213 28.600 28.738 0.125 0.000 0.935 136 Q HN 0.467 nan 8.270 nan 0.000 0.455 137 L N 0.296 121.493 121.223 -0.043 0.000 2.191 137 L HA -0.147 4.193 4.340 0.000 0.000 0.212 137 L C 1.874 178.737 176.870 -0.012 0.000 1.103 137 L CA 1.296 56.132 54.840 -0.006 0.000 0.769 137 L CB -0.510 41.533 42.059 -0.026 0.000 0.908 137 L HN 0.261 nan 8.230 nan 0.000 0.438 138 L N -2.105 119.065 121.223 -0.088 0.000 2.130 138 L HA -0.068 4.272 4.340 0.000 0.000 0.200 138 L C 2.305 179.265 176.870 0.151 0.000 1.075 138 L CA 1.380 56.194 54.840 -0.043 0.000 0.768 138 L CB -0.887 41.071 42.059 -0.169 0.000 0.933 138 L HN 0.251 nan 8.230 nan 0.000 0.451 139 Y N -1.335 119.057 120.300 0.152 0.000 2.193 139 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 139 Y C 2.663 178.728 175.900 0.275 0.000 1.166 139 Y CA 0.879 59.171 58.100 0.319 0.000 1.181 139 Y CB -0.334 38.389 38.460 0.438 0.000 0.976 139 Y HN 0.087 nan 8.280 nan 0.000 0.520 140 V N 0.449 120.568 119.914 0.341 0.000 2.913 140 V HA -0.230 3.891 4.120 0.000 0.000 0.260 140 V C 1.684 177.901 176.094 0.205 0.000 1.098 140 V CA 1.695 64.138 62.300 0.239 0.000 1.121 140 V CB -0.311 31.615 31.823 0.173 0.000 0.714 140 V HN 0.389 nan 8.190 nan 0.000 0.487 141 K N -0.479 120.041 120.400 0.200 0.000 2.242 141 K HA 0.067 4.388 4.320 0.000 0.000 0.200 141 K C 1.586 178.303 176.600 0.195 0.000 1.050 141 K CA 1.336 57.718 56.287 0.158 0.000 0.981 141 K CB 0.352 32.916 32.500 0.106 0.000 0.795 141 K HN 0.546 nan 8.250 nan 0.000 0.477 142 V N -3.141 116.936 119.914 0.272 0.000 3.578 142 V HA 0.377 4.498 4.120 0.000 0.000 0.290 142 V C 0.512 176.898 176.094 0.486 0.000 1.376 142 V CA 0.004 62.507 62.300 0.339 0.000 1.083 142 V CB 0.507 32.488 31.823 0.264 0.000 0.911 142 V HN 0.150 nan 8.190 nan 0.000 0.433 143 G N 0.082 109.144 108.800 0.436 0.000 2.749 143 G HA2 0.654 4.614 3.960 0.000 0.000 0.300 143 G HA3 0.654 4.614 3.960 0.000 0.000 0.300 143 G C -1.824 173.241 174.900 0.274 0.000 1.352 143 G CA -0.427 44.883 45.100 0.351 0.000 0.789 143 G HN 0.713 nan 8.290 nan 0.000 0.509 144 Y N -0.732 119.570 120.300 0.004 0.000 2.470 144 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 144 Y C -0.225 175.640 175.900 -0.057 0.000 1.021 144 Y CA -1.437 56.663 58.100 0.001 0.000 1.025 144 Y CB 1.795 40.256 38.460 0.002 0.000 1.266 144 Y HN 0.554 nan 8.280 nan 0.000 0.448 145 K N 3.736 124.104 120.400 -0.053 0.000 2.402 145 K HA 0.564 4.884 4.320 0.000 0.000 0.285 145 K C -0.251 176.268 176.600 -0.134 0.000 1.054 145 K CA 0.079 56.291 56.287 -0.125 0.000 1.001 145 K CB 0.322 32.831 32.500 0.016 0.000 0.946 145 K HN 0.941 nan 8.250 nan 0.000 0.473 146 A N 5.960 128.613 122.820 -0.278 0.000 2.440 146 A HA 0.240 4.560 4.320 0.000 0.000 0.251 146 A C -1.779 175.785 177.584 -0.034 0.000 1.089 146 A CA -1.312 50.630 52.037 -0.158 0.000 0.779 146 A CB 0.056 18.918 19.000 -0.229 0.000 1.022 146 A HN 0.746 nan 8.150 nan 0.000 0.492 147 P HA 0.124 nan 4.420 nan 0.000 0.249 147 P C -0.557 176.759 177.300 0.026 0.000 1.686 147 P CA 0.462 63.586 63.100 0.039 0.000 0.873 147 P CB -0.398 31.338 31.700 0.060 0.000 1.828 148 K N 0.415 120.818 120.400 0.005 0.000 2.340 148 K HA 0.642 4.962 4.320 0.000 0.000 0.244 148 K C -0.098 176.518 176.600 0.027 0.000 0.973 148 K CA -1.017 55.278 56.287 0.012 0.000 0.828 148 K CB 2.258 34.745 32.500 -0.022 0.000 1.226 148 K HN 0.019 nan 8.250 nan 0.000 0.437 149 I N 2.369 122.976 120.570 0.062 0.000 2.433 149 I HA 0.257 4.427 4.170 0.000 0.000 0.292 149 I C -1.007 175.165 176.117 0.092 0.000 1.001 149 I CA -1.129 60.206 61.300 0.060 0.000 1.119 149 I CB 1.642 39.702 38.000 0.100 0.000 1.289 149 I HN 0.325 nan 8.210 nan 0.000 0.438 150 L N 7.011 128.236 121.223 0.004 0.000 2.325 150 L HA 0.464 4.804 4.340 0.000 0.000 0.279 150 L C -1.402 175.422 176.870 -0.076 0.000 1.054 150 L CA 0.102 54.964 54.840 0.035 0.000 0.804 150 L CB 0.806 42.880 42.059 0.026 0.000 1.200 150 L HN 0.303 nan 8.230 nan 0.000 0.436 151 Y N 3.341 123.655 120.300 0.022 0.000 2.499 151 Y HA 0.590 5.140 4.550 0.000 0.000 0.347 151 Y C -0.347 175.573 175.900 0.033 0.000 0.987 151 Y CA -0.717 57.399 58.100 0.028 0.000 1.044 151 Y CB 1.966 40.439 38.460 0.022 0.000 1.245 151 Y HN 0.457 nan 8.280 nan 0.000 0.461 152 K N 1.603 122.108 120.400 0.175 0.000 2.385 152 K HA 0.491 4.812 4.320 0.000 0.000 0.248 152 K C -0.857 175.842 176.600 0.164 0.000 0.955 152 K CA -1.313 55.058 56.287 0.141 0.000 0.816 152 K CB 2.602 35.169 32.500 0.112 0.000 1.250 152 K HN 0.563 nan 8.250 nan 0.000 0.434 153 R N 2.006 122.604 120.500 0.163 0.000 2.537 153 R HA 0.014 4.354 4.340 0.000 0.000 0.280 153 R C -0.360 176.083 176.300 0.238 0.000 1.058 153 R CA -0.208 56.006 56.100 0.191 0.000 1.057 153 R CB 0.517 30.924 30.300 0.178 0.000 0.973 153 R HN 0.332 nan 8.270 nan 0.000 0.438 154 K N 2.856 123.361 120.400 0.174 0.000 2.473 154 K HA -0.049 4.271 4.320 0.000 0.000 0.277 154 K C 0.917 177.548 176.600 0.050 0.000 1.052 154 K CA 1.266 57.616 56.287 0.105 0.000 1.114 154 K CB 0.451 32.997 32.500 0.077 0.000 0.869 154 K HN 0.983 nan 8.250 nan 0.000 0.481 155 G N 2.664 111.435 108.800 -0.048 0.000 2.279 155 G HA2 -0.275 3.685 3.960 0.000 0.000 0.223 155 G HA3 -0.275 3.685 3.960 0.000 0.000 0.223 155 G C -0.159 174.508 174.900 -0.390 0.000 1.015 155 G CA -0.200 44.743 45.100 -0.260 0.000 0.621 155 G HN 0.508 nan 8.290 nan 0.000 0.506 156 Y N 0.000 120.316 120.300 0.027 0.000 2.660 156 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 156 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 156 Y CB 0.000 38.478 38.460 0.029 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758