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 3a98_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXAPWRKADK ERHGVAIYNF QGSGAPQLSL QIGDVVRIQE TCGDWYRGYL DATA SEQUENCE IKHKXLQGIF PKSFIHIKEV XXXXXXXXXX XIPAEIPLAQ EVTTTLWEWG DATA SEQUENCE SIWKQLYVAS KKERFLQVQS XXYDLXEWRS QLLSGTLPKD ELKELKQKVT DATA SEQUENCE SKIDYGNKIL ELDLIVRD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 P HA 0.556 nan 4.420 nan 0.000 0.282 3 P C -0.835 176.368 177.300 -0.162 0.000 1.259 3 P CA -0.376 62.673 63.100 -0.084 0.000 0.826 3 P CB 0.643 32.337 31.700 -0.010 0.000 1.064 4 W N 2.153 123.447 121.300 -0.010 0.000 2.272 4 W HA 0.301 4.961 4.660 -0.000 0.000 0.318 4 W C 1.215 177.735 176.519 0.001 0.000 1.255 4 W CA 0.092 57.433 57.345 -0.006 0.000 1.200 4 W CB 0.810 30.261 29.460 -0.015 0.000 1.170 4 W HN 0.369 nan 8.180 nan 0.000 0.549 5 R N 2.370 122.990 120.500 0.199 0.000 2.774 5 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 5 R C -0.878 175.506 176.300 0.140 0.000 1.000 5 R CA -1.307 54.871 56.100 0.130 0.000 0.906 5 R CB 1.268 31.602 30.300 0.056 0.000 1.227 5 R HN 0.383 nan 8.270 nan 0.000 0.468 6 K N 1.069 121.528 120.400 0.097 0.000 2.485 6 K HA 0.138 4.458 4.320 -0.000 0.000 0.277 6 K C -0.572 176.071 176.600 0.072 0.000 0.990 6 K CA 0.232 56.567 56.287 0.080 0.000 0.994 6 K CB 0.650 33.181 32.500 0.053 0.000 0.906 6 K HN 0.677 nan 8.250 nan 0.000 0.488 7 A N 4.387 127.244 122.820 0.063 0.000 2.309 7 A HA 0.113 4.433 4.320 -0.000 0.000 0.290 7 A C 0.275 177.871 177.584 0.020 0.000 1.206 7 A CA -0.636 51.429 52.037 0.047 0.000 0.850 7 A CB 0.346 19.349 19.000 0.006 0.000 1.118 7 A HN 0.957 nan 8.150 nan 0.000 0.523 8 D N 3.552 123.967 120.400 0.026 0.000 2.119 8 D HA -0.171 4.468 4.640 -0.000 0.000 0.231 8 D C 1.295 177.603 176.300 0.013 0.000 0.999 8 D CA 1.709 55.721 54.000 0.019 0.000 0.915 8 D CB -0.447 40.366 40.800 0.022 0.000 1.017 8 D HN 0.595 nan 8.370 nan 0.000 0.437 9 K N -0.091 120.317 120.400 0.014 0.000 2.426 9 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 9 K C 0.214 176.816 176.600 0.004 0.000 1.028 9 K CA 0.248 56.543 56.287 0.014 0.000 1.047 9 K CB -0.128 32.380 32.500 0.014 0.000 0.821 9 K HN 0.188 nan 8.250 nan 0.000 0.513 10 E N 1.974 122.165 120.200 -0.015 0.000 2.232 10 E HA 0.137 4.487 4.350 -0.000 0.000 0.296 10 E C 0.354 176.870 176.600 -0.141 0.000 1.372 10 E CA -0.295 56.063 56.400 -0.070 0.000 1.527 10 E CB 0.489 30.145 29.700 -0.073 0.000 1.424 10 E HN 0.231 nan 8.360 nan 0.000 0.485 11 R N 0.297 120.755 120.500 -0.070 0.000 2.075 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 11 R C 0.144 176.217 176.300 -0.380 0.000 1.114 11 R CA 0.906 56.916 56.100 -0.150 0.000 0.972 11 R CB 0.109 30.429 30.300 0.033 0.000 0.869 11 R HN 0.344 nan 8.270 nan 0.000 0.437 12 H N -1.663 117.347 119.070 -0.099 0.000 2.768 12 H HA 0.597 5.153 4.556 -0.000 0.000 0.371 12 H C -0.245 175.043 175.328 -0.066 0.000 1.151 12 H CA -0.400 55.596 56.048 -0.088 0.000 1.165 12 H CB 2.268 31.998 29.762 -0.053 0.000 1.722 12 H HN 0.221 nan 8.280 nan 0.000 0.543 13 G N -0.017 108.815 108.800 0.053 0.000 2.708 13 G HA2 0.512 4.472 3.960 -0.000 0.000 0.289 13 G HA3 0.512 4.472 3.960 -0.000 0.000 0.289 13 G C -1.661 173.287 174.900 0.079 0.000 1.416 13 G CA -0.702 44.439 45.100 0.069 0.000 0.829 13 G HN 0.584 nan 8.290 nan 0.000 0.480 14 V N -0.212 119.774 119.914 0.121 0.000 2.709 14 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 14 V C 0.220 176.385 176.094 0.118 0.000 1.062 14 V CA -0.295 62.062 62.300 0.096 0.000 0.901 14 V CB 1.429 33.309 31.823 0.096 0.000 1.003 14 V HN 1.633 nan 8.190 nan 0.000 0.425 15 A N 6.200 129.072 122.820 0.088 0.000 2.454 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.260 15 A C 0.799 178.472 177.584 0.150 0.000 1.106 15 A CA 0.141 52.261 52.037 0.138 0.000 0.780 15 A CB 0.015 19.090 19.000 0.125 0.000 1.044 15 A HN 1.406 nan 8.150 nan 0.000 0.498 16 I N -0.741 119.939 120.570 0.182 0.000 3.875 16 I HA 0.489 4.659 4.170 -0.000 0.000 0.329 16 I C -0.263 175.977 176.117 0.206 0.000 1.295 16 I CA 0.000 61.388 61.300 0.147 0.000 1.129 16 I CB -0.217 37.857 38.000 0.123 0.000 1.008 16 I HN 0.555 nan 8.210 nan 0.000 0.413 17 Y N 0.686 121.044 120.300 0.096 0.000 2.677 17 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 17 Y C -0.922 175.155 175.900 0.295 0.000 1.196 17 Y CA -1.071 57.097 58.100 0.114 0.000 1.059 17 Y CB 1.320 39.733 38.460 -0.078 0.000 1.315 17 Y HN -0.051 nan 8.280 nan 0.000 0.455 18 N N 2.496 121.374 118.700 0.296 0.000 2.470 18 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 18 N C -1.490 174.375 175.510 0.592 0.000 1.136 18 N CA 0.145 53.390 53.050 0.324 0.000 0.961 18 N CB 0.884 39.455 38.487 0.140 0.000 1.067 18 N HN 0.436 nan 8.380 nan 0.000 0.468 19 F N 2.445 122.548 119.950 0.255 0.000 2.375 19 F HA 0.204 4.731 4.527 -0.000 0.000 0.361 19 F C -0.114 175.697 175.800 0.019 0.000 1.117 19 F CA -1.075 56.930 58.000 0.008 0.000 1.037 19 F CB 1.119 39.919 39.000 -0.335 0.000 1.192 19 F HN 0.263 nan 8.300 nan 0.000 0.452 20 Q N 5.038 124.513 119.800 -0.541 0.000 2.390 20 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 20 Q C -0.102 175.352 176.000 -0.911 0.000 0.996 20 Q CA -0.292 55.205 55.803 -0.511 0.000 0.899 20 Q CB 1.116 29.735 28.738 -0.199 0.000 1.216 20 Q HN 0.872 nan 8.270 nan 0.000 0.465 21 G N 1.386 109.675 108.800 -0.853 0.000 2.562 21 G HA2 0.328 4.288 3.960 -0.000 0.000 0.275 21 G HA3 0.328 4.288 3.960 -0.000 0.000 0.275 21 G C 0.153 174.925 174.900 -0.213 0.000 1.196 21 G CA -0.167 44.583 45.100 -0.585 0.000 0.908 21 G HN 0.762 nan 8.290 nan 0.000 0.524 22 S N -1.068 114.590 115.700 -0.070 0.000 2.614 22 S HA 0.513 4.983 4.470 -0.000 0.000 0.230 22 S C 0.947 175.537 174.600 -0.017 0.000 0.952 22 S CA 0.338 58.519 58.200 -0.031 0.000 0.949 22 S CB -0.498 62.706 63.200 0.007 0.000 0.786 22 S HN 2.251 nan 8.310 nan 0.000 0.478 23 G N 0.581 109.372 108.800 -0.015 0.000 2.619 23 G HA2 0.362 4.322 3.960 -0.000 0.000 0.686 23 G HA3 0.362 4.322 3.960 -0.000 0.000 0.686 23 G C -0.153 174.755 174.900 0.013 0.000 1.256 23 G CA -0.720 44.379 45.100 -0.003 0.000 0.826 23 G HN 1.214 nan 8.290 nan 0.000 0.619 24 A N 1.443 124.271 122.820 0.012 0.000 2.587 24 A HA 0.496 4.816 4.320 -0.000 0.000 0.233 24 A C 0.474 178.050 177.584 -0.013 0.000 1.049 24 A CA 0.718 52.761 52.037 0.009 0.000 0.754 24 A CB -0.013 18.987 19.000 -0.001 0.000 0.977 24 A HN 1.184 nan 8.150 nan 0.000 0.509 25 P HA -0.077 nan 4.420 nan 0.000 0.239 25 P C -0.008 177.305 177.300 0.023 0.000 1.184 25 P CA 0.663 63.741 63.100 -0.037 0.000 0.760 25 P CB 0.171 31.809 31.700 -0.104 0.000 0.884 26 Q N 0.503 120.346 119.800 0.071 0.000 2.286 26 Q HA 0.326 4.666 4.340 -0.000 0.000 0.257 26 Q C -0.418 175.740 176.000 0.263 0.000 0.941 26 Q CA -0.604 55.336 55.803 0.228 0.000 0.912 26 Q CB 1.050 29.963 28.738 0.291 0.000 1.192 26 Q HN 0.061 nan 8.270 nan 0.000 0.410 27 L N 2.311 123.779 121.223 0.409 0.000 2.262 27 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 27 L C -0.557 176.540 176.870 0.378 0.000 1.035 27 L CA 0.200 55.243 54.840 0.339 0.000 0.820 27 L CB 1.379 43.668 42.059 0.383 0.000 1.204 27 L HN 0.457 nan 8.230 nan 0.000 0.424 28 S N 5.382 121.187 115.700 0.175 0.000 2.572 28 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 28 S C -0.248 174.436 174.600 0.140 0.000 1.341 28 S CA -0.149 58.099 58.200 0.081 0.000 1.043 28 S CB 0.330 63.504 63.200 -0.044 0.000 0.887 28 S HN 0.557 nan 8.310 nan 0.000 0.516 29 L N 2.305 123.635 121.223 0.179 0.000 2.388 29 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 29 L C -0.314 176.639 176.870 0.139 0.000 0.998 29 L CA -0.716 54.201 54.840 0.129 0.000 0.817 29 L CB 1.859 43.981 42.059 0.105 0.000 1.338 29 L HN 0.511 nan 8.230 nan 0.000 0.414 30 Q N 1.732 121.591 119.800 0.098 0.000 2.274 30 Q HA 0.493 4.833 4.340 -0.000 0.000 0.260 30 Q C -0.494 175.562 176.000 0.093 0.000 0.974 30 Q CA -0.920 54.938 55.803 0.092 0.000 0.876 30 Q CB 3.232 32.014 28.738 0.073 0.000 1.297 30 Q HN 0.519 nan 8.270 nan 0.000 0.446 31 I N 1.203 121.817 120.570 0.074 0.000 2.906 31 I HA -0.104 4.066 4.170 -0.000 0.000 0.302 31 I C 0.984 177.138 176.117 0.062 0.000 1.220 31 I CA 1.935 63.269 61.300 0.057 0.000 1.441 31 I CB 0.069 38.054 38.000 -0.025 0.000 1.336 31 I HN 1.001 nan 8.210 nan 0.000 0.565 32 G N 4.583 113.424 108.800 0.068 0.000 2.195 32 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 32 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 32 G C 0.020 174.965 174.900 0.075 0.000 0.984 32 G CA 0.096 45.239 45.100 0.073 0.000 0.633 32 G HN 0.682 nan 8.290 nan 0.000 0.525 33 D N 0.689 121.125 120.400 0.059 0.000 2.458 33 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 33 D C 0.632 176.933 176.300 0.001 0.000 1.146 33 D CA 0.245 54.261 54.000 0.026 0.000 0.877 33 D CB 1.602 42.404 40.800 0.003 0.000 1.176 33 D HN 0.191 nan 8.370 nan 0.000 0.461 34 V N 3.271 123.180 119.914 -0.009 0.000 2.439 34 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 34 V C 0.439 176.508 176.094 -0.043 0.000 1.039 34 V CA -0.621 61.675 62.300 -0.006 0.000 0.913 34 V CB 1.448 33.278 31.823 0.013 0.000 0.983 34 V HN 0.378 nan 8.190 nan 0.000 0.460 35 V N 2.785 122.659 119.914 -0.067 0.000 3.001 35 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 35 V C -0.546 175.424 176.094 -0.208 0.000 1.099 35 V CA -1.323 60.891 62.300 -0.144 0.000 0.989 35 V CB 2.066 33.763 31.823 -0.210 0.000 1.040 35 V HN 0.790 nan 8.190 nan 0.000 0.434 36 R N 2.286 122.511 120.500 -0.458 0.000 2.255 36 R HA 0.675 5.014 4.340 -0.000 0.000 0.326 36 R C -1.062 174.924 176.300 -0.524 0.000 0.986 36 R CA -0.524 55.162 56.100 -0.690 0.000 0.847 36 R CB 0.550 30.241 30.300 -1.016 0.000 1.111 36 R HN 0.847 nan 8.270 nan 0.000 0.452 37 I N 5.112 125.439 120.570 -0.404 0.000 2.315 37 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 37 I C 0.866 176.853 176.117 -0.217 0.000 1.006 37 I CA -0.012 61.123 61.300 -0.275 0.000 1.265 37 I CB 1.876 39.609 38.000 -0.445 0.000 1.387 37 I HN 0.707 nan 8.210 nan 0.000 0.475 38 Q N 4.720 124.456 119.800 -0.106 0.000 2.390 38 Q HA 0.151 4.491 4.340 -0.000 0.000 0.216 38 Q C -0.305 175.715 176.000 0.034 0.000 0.916 38 Q CA 0.419 56.204 55.803 -0.031 0.000 0.911 38 Q CB 0.674 29.424 28.738 0.019 0.000 1.035 38 Q HN 0.712 nan 8.270 nan 0.000 0.541 39 E N -0.914 119.344 120.200 0.096 0.000 2.458 39 E HA 0.590 4.940 4.350 -0.000 0.000 0.278 39 E C -1.042 175.793 176.600 0.392 0.000 1.004 39 E CA -0.838 55.700 56.400 0.230 0.000 0.823 39 E CB 2.050 31.921 29.700 0.285 0.000 1.396 39 E HN -0.161 nan 8.360 nan 0.000 0.463 40 T N -0.850 113.933 114.554 0.382 0.000 2.894 40 T HA 0.502 4.852 4.350 -0.000 0.000 0.309 40 T C -2.025 172.523 174.700 -0.254 0.000 1.208 40 T CA -0.521 61.697 62.100 0.196 0.000 1.016 40 T CB 1.723 70.703 68.868 0.186 0.000 1.192 40 T HN 0.729 nan 8.240 nan 0.000 0.491 41 C N 3.586 122.431 119.300 -0.759 0.000 2.982 41 C HA 0.713 5.173 4.460 -0.000 0.000 0.372 41 C C 1.071 175.693 174.990 -0.613 0.000 1.061 41 C CA 0.961 59.380 59.018 -1.000 0.000 1.309 41 C CB -0.753 25.564 27.740 -2.372 0.000 1.766 41 C HN 1.729 nan 8.230 nan 0.000 0.504 42 G N 5.613 114.205 108.800 -0.347 0.000 2.536 42 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.277 42 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.277 42 G C 0.199 174.974 174.900 -0.208 0.000 1.155 42 G CA 0.699 45.675 45.100 -0.207 0.000 0.960 42 G HN 0.722 nan 8.290 nan 0.000 0.544 43 D N 0.752 121.056 120.400 -0.160 0.000 2.427 43 D HA 0.319 4.959 4.640 -0.000 0.000 0.224 43 D C -0.239 175.717 176.300 -0.573 0.000 1.157 43 D CA 0.257 54.050 54.000 -0.344 0.000 0.828 43 D CB 0.155 40.754 40.800 -0.335 0.000 0.974 43 D HN 0.311 nan 8.370 nan 0.000 0.498 44 W N 0.015 121.075 121.300 -0.399 0.000 2.864 44 W HA 0.413 5.073 4.660 0.000 0.000 0.343 44 W C -0.402 175.915 176.519 -0.338 0.000 1.109 44 W CA -0.867 56.275 57.345 -0.339 0.000 1.192 44 W CB 0.919 30.301 29.460 -0.130 0.000 1.426 44 W HN -0.242 nan 8.180 nan 0.000 0.529 45 Y N 0.973 121.266 120.300 -0.012 0.000 2.549 45 Y HA 0.616 5.166 4.550 -0.000 0.000 0.339 45 Y C 0.021 175.733 175.900 -0.312 0.000 1.053 45 Y CA -2.021 55.967 58.100 -0.188 0.000 1.105 45 Y CB 1.917 40.087 38.460 -0.484 0.000 1.258 45 Y HN 0.230 nan 8.280 nan 0.000 0.478 46 R N 0.777 121.298 120.500 0.036 0.000 2.534 46 R HA 0.751 5.091 4.340 -0.000 0.000 0.301 46 R C -0.593 175.663 176.300 -0.073 0.000 0.961 46 R CA -0.306 55.718 56.100 -0.125 0.000 0.871 46 R CB 1.450 31.625 30.300 -0.207 0.000 1.170 46 R HN 0.963 nan 8.270 nan 0.000 0.446 47 G N 2.133 110.987 108.800 0.091 0.000 2.435 47 G HA2 0.324 4.284 3.960 -0.000 0.000 0.296 47 G HA3 0.324 4.284 3.960 -0.000 0.000 0.296 47 G C -2.124 172.970 174.900 0.322 0.000 1.240 47 G CA -0.322 44.876 45.100 0.164 0.000 0.872 47 G HN 0.568 nan 8.290 nan 0.000 0.480 48 Y N -1.651 118.776 120.300 0.211 0.000 2.638 48 Y HA 0.765 5.315 4.550 -0.000 0.000 0.335 48 Y C -0.891 175.048 175.900 0.065 0.000 1.155 48 Y CA -1.688 56.491 58.100 0.132 0.000 1.046 48 Y CB 0.863 39.370 38.460 0.078 0.000 1.303 48 Y HN 0.499 nan 8.280 nan 0.000 0.460 49 L N 3.330 124.723 121.223 0.282 0.000 2.410 49 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 49 L C 1.105 178.121 176.870 0.242 0.000 1.144 49 L CA -0.397 54.537 54.840 0.157 0.000 0.863 49 L CB 0.444 42.598 42.059 0.159 0.000 1.140 49 L HN 0.754 nan 8.230 nan 0.000 0.463 50 I N 2.441 123.076 120.570 0.108 0.000 2.194 50 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 50 I C 1.908 178.025 176.117 0.001 0.000 1.093 50 I CA 1.720 63.091 61.300 0.119 0.000 1.355 50 I CB -0.545 37.481 38.000 0.043 0.000 1.046 50 I HN 0.666 nan 8.210 nan 0.000 0.413 51 K N -0.246 120.057 120.400 -0.161 0.000 2.476 51 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 51 K C -0.332 175.848 176.600 -0.699 0.000 1.025 51 K CA 0.296 56.325 56.287 -0.431 0.000 1.138 51 K CB 0.148 32.277 32.500 -0.620 0.000 0.860 51 K HN 0.351 nan 8.250 nan 0.000 0.515 52 H N 0.174 119.241 119.070 -0.004 0.000 3.212 52 H HA 0.127 4.683 4.556 -0.000 0.000 0.214 52 H C -0.570 174.769 175.328 0.017 0.000 1.287 52 H CA -0.597 55.446 56.048 -0.008 0.000 1.391 52 H CB -0.036 29.720 29.762 -0.010 0.000 2.270 52 H HN -0.022 nan 8.280 nan 0.000 0.582 56 Q N 1.688 121.576 119.800 0.146 0.000 2.413 56 Q HA 0.911 5.251 4.340 -0.000 0.000 0.276 56 Q C -0.403 175.699 176.000 0.170 0.000 1.099 56 Q CA -0.047 55.879 55.803 0.205 0.000 0.814 56 Q CB 3.418 32.250 28.738 0.157 0.000 1.379 56 Q HN 0.720 nan 8.270 nan 0.000 0.436 57 G N 1.278 110.205 108.800 0.212 0.000 2.333 57 G HA2 0.240 4.200 3.960 -0.000 0.000 0.288 57 G HA3 0.240 4.200 3.960 -0.000 0.000 0.288 57 G C -1.554 173.472 174.900 0.210 0.000 1.286 57 G CA -0.373 44.824 45.100 0.162 0.000 0.865 57 G HN 0.883 nan 8.290 nan 0.000 0.506 58 I N -1.447 119.236 120.570 0.189 0.000 2.607 58 I HA 0.958 5.128 4.170 -0.000 0.000 0.305 58 I C -0.675 175.737 176.117 0.491 0.000 0.995 58 I CA -1.216 60.181 61.300 0.163 0.000 1.148 58 I CB 1.791 39.852 38.000 0.101 0.000 1.323 58 I HN 0.693 nan 8.210 nan 0.000 0.461 59 F N 1.745 121.972 119.950 0.463 0.000 2.654 59 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 59 F C -3.092 172.584 175.800 -0.207 0.000 1.108 59 F CA -3.021 55.016 58.000 0.061 0.000 0.957 59 F CB 0.520 39.500 39.000 -0.033 0.000 1.309 59 F HN 0.186 nan 8.300 nan 0.000 0.446 60 P HA 0.117 nan 4.420 nan 0.000 0.268 60 P C 0.372 177.460 177.300 -0.354 0.000 1.204 60 P CA -0.224 62.299 63.100 -0.960 0.000 0.768 60 P CB 1.159 32.236 31.700 -1.037 0.000 0.842 61 K N 2.682 122.775 120.400 -0.510 0.000 2.103 61 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 61 K C 1.705 178.247 176.600 -0.097 0.000 1.048 61 K CA 2.008 58.022 56.287 -0.456 0.000 0.930 61 K CB -0.309 31.776 32.500 -0.691 0.000 0.716 61 K HN 0.510 nan 8.250 nan 0.000 0.444 62 S N -0.364 115.270 115.700 -0.109 0.000 2.469 62 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 62 S C 1.340 175.963 174.600 0.037 0.000 0.998 62 S CA 0.699 58.879 58.200 -0.034 0.000 0.957 62 S CB -0.340 62.817 63.200 -0.072 0.000 0.764 62 S HN 0.265 nan 8.310 nan 0.000 0.514 63 F N 1.172 121.077 119.950 -0.075 0.000 2.727 63 F HA 0.508 5.035 4.527 -0.000 0.000 0.302 63 F C 0.379 176.241 175.800 0.102 0.000 1.097 63 F CA -0.880 57.135 58.000 0.025 0.000 1.330 63 F CB 0.243 39.245 39.000 0.004 0.000 1.084 63 F HN 0.150 nan 8.300 nan 0.000 0.578 64 I N -0.111 120.631 120.570 0.286 0.000 2.509 64 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 64 I C -0.369 175.883 176.117 0.224 0.000 1.020 64 I CA -0.662 60.807 61.300 0.281 0.000 1.088 64 I CB 1.355 39.607 38.000 0.421 0.000 1.267 64 I HN -0.028 nan 8.210 nan 0.000 0.430 65 H N 6.761 125.904 119.070 0.122 0.000 2.541 65 H HA 0.363 4.919 4.556 -0.000 0.000 0.316 65 H C -0.796 174.581 175.328 0.081 0.000 1.043 65 H CA -0.669 55.432 56.048 0.088 0.000 1.232 65 H CB 1.440 31.238 29.762 0.061 0.000 1.406 65 H HN 0.275 nan 8.280 nan 0.000 0.469 66 I N 6.169 126.573 120.570 -0.278 0.000 2.452 66 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 66 I C 0.591 176.675 176.117 -0.056 0.000 1.079 66 I CA 0.197 61.427 61.300 -0.116 0.000 1.387 66 I CB 0.231 38.170 38.000 -0.102 0.000 1.404 66 I HN 0.608 nan 8.210 nan 0.000 0.522 67 K N 6.067 126.523 120.400 0.093 0.000 2.263 67 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 67 K C -0.742 175.901 176.600 0.072 0.000 1.076 67 K CA -0.957 55.407 56.287 0.128 0.000 0.884 67 K CB 1.796 34.401 32.500 0.175 0.000 1.394 67 K HN 0.218 nan 8.250 nan 0.000 0.476 68 E N 0.279 120.503 120.200 0.039 0.000 2.235 68 E HA 0.527 4.877 4.350 -0.000 0.000 0.265 68 E C -0.696 175.856 176.600 -0.080 0.000 0.940 68 E CA -0.923 55.467 56.400 -0.016 0.000 0.819 68 E CB 2.200 31.894 29.700 -0.010 0.000 1.206 68 E HN 0.421 nan 8.360 nan 0.000 0.409 82 P HA 0.263 nan 4.420 nan 0.000 0.271 82 P C 0.493 177.790 177.300 -0.005 0.000 1.220 82 P CA -0.224 62.873 63.100 -0.005 0.000 0.768 82 P CB 1.676 33.374 31.700 -0.004 0.000 0.848 83 A N 4.125 126.942 122.820 -0.005 0.000 1.948 83 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 83 A C 1.944 179.526 177.584 -0.004 0.000 1.177 83 A CA 1.733 53.767 52.037 -0.005 0.000 0.636 83 A CB -0.694 18.303 19.000 -0.005 0.000 0.815 83 A HN 0.739 nan 8.150 nan 0.000 0.449 84 E N 0.135 120.333 120.200 -0.004 0.000 2.265 84 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 84 E C 1.746 178.345 176.600 -0.001 0.000 0.996 84 E CA 1.086 57.485 56.400 -0.001 0.000 0.832 84 E CB -0.549 29.150 29.700 -0.001 0.000 0.756 84 E HN 0.550 nan 8.360 nan 0.000 0.491 85 I N 2.514 123.082 120.570 -0.004 0.000 2.133 85 I HA -0.135 4.035 4.170 -0.000 0.000 0.238 85 I C -0.301 175.809 176.117 -0.011 0.000 1.074 85 I CA 0.812 62.108 61.300 -0.007 0.000 1.342 85 I CB -2.450 35.544 38.000 -0.009 0.000 1.053 85 I HN 0.085 nan 8.210 nan 0.000 0.404 86 P HA -0.161 nan 4.420 nan 0.000 0.220 86 P C 2.074 179.366 177.300 -0.012 0.000 1.148 86 P CA 1.186 64.277 63.100 -0.015 0.000 0.803 86 P CB -0.050 31.642 31.700 -0.013 0.000 0.782 87 L N 0.288 121.506 121.223 -0.007 0.000 2.093 87 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 87 L C 2.529 179.394 176.870 -0.007 0.000 1.085 87 L CA 1.823 56.660 54.840 -0.004 0.000 0.755 87 L CB -1.560 40.502 42.059 0.005 0.000 0.904 87 L HN -0.099 nan 8.230 nan 0.000 0.435 88 A N -0.961 121.856 122.820 -0.005 0.000 1.908 88 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 88 A C 2.172 179.746 177.584 -0.017 0.000 1.181 88 A CA 1.897 53.930 52.037 -0.007 0.000 0.627 88 A CB -0.581 18.417 19.000 -0.003 0.000 0.818 88 A HN 0.660 nan 8.150 nan 0.000 0.445 89 Q N -0.944 118.847 119.800 -0.017 0.000 2.084 89 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 89 Q C 2.118 178.103 176.000 -0.025 0.000 0.978 89 Q CA 1.519 57.311 55.803 -0.017 0.000 0.844 89 Q CB -0.198 28.527 28.738 -0.022 0.000 0.898 89 Q HN 0.849 nan 8.270 nan 0.000 0.426 90 E N 0.368 120.549 120.200 -0.033 0.000 2.110 90 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 90 E C 1.944 178.487 176.600 -0.094 0.000 0.988 90 E CA 0.947 57.318 56.400 -0.049 0.000 0.804 90 E CB 0.208 29.884 29.700 -0.039 0.000 0.745 90 E HN 0.144 nan 8.360 nan 0.000 0.458 91 V N 0.627 120.484 119.914 -0.095 0.000 2.295 91 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 91 V C 2.371 178.362 176.094 -0.171 0.000 1.049 91 V CA 2.136 64.340 62.300 -0.160 0.000 1.024 91 V CB -0.758 31.000 31.823 -0.109 0.000 0.648 91 V HN 0.361 nan 8.190 nan 0.000 0.447 92 T N -0.321 114.187 114.554 -0.077 0.000 2.652 92 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 92 T C 1.971 176.722 174.700 0.085 0.000 1.039 92 T CA 2.320 64.421 62.100 0.001 0.000 1.153 92 T CB -0.432 68.481 68.868 0.074 0.000 0.863 92 T HN 0.548 nan 8.240 nan 0.000 0.428 93 T N 1.563 116.144 114.554 0.046 0.000 2.746 93 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 93 T C 2.265 176.944 174.700 -0.035 0.000 1.039 93 T CA 1.626 63.760 62.100 0.056 0.000 1.142 93 T CB -0.646 68.220 68.868 -0.003 0.000 0.866 93 T HN 0.402 nan 8.240 nan 0.000 0.444 94 T N 2.382 116.812 114.554 -0.208 0.000 2.746 94 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 94 T C 1.978 176.293 174.700 -0.643 0.000 1.039 94 T CA 0.840 62.642 62.100 -0.496 0.000 1.142 94 T CB -0.446 67.998 68.868 -0.707 0.000 0.866 94 T HN 0.259 nan 8.240 nan 0.000 0.444 95 L N -1.030 119.902 121.223 -0.486 0.000 2.079 95 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 95 L C 2.400 179.103 176.870 -0.279 0.000 1.081 95 L CA 1.395 55.974 54.840 -0.435 0.000 0.752 95 L CB -0.513 41.291 42.059 -0.426 0.000 0.896 95 L HN 0.371 nan 8.230 nan 0.000 0.433 96 W N 0.594 121.815 121.300 -0.133 0.000 2.388 96 W HA -0.139 4.521 4.660 -0.000 0.000 0.294 96 W C 2.586 179.113 176.519 0.013 0.000 1.212 96 W CA 0.916 58.234 57.345 -0.044 0.000 1.271 96 W CB -0.073 29.360 29.460 -0.045 0.000 1.126 96 W HN 0.121 nan 8.180 nan 0.000 0.535 97 E N -1.225 119.100 120.200 0.208 0.000 2.072 97 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 97 E C 1.919 178.722 176.600 0.337 0.000 0.985 97 E CA 1.264 57.800 56.400 0.226 0.000 0.801 97 E CB -0.589 29.218 29.700 0.177 0.000 0.750 97 E HN 0.263 nan 8.360 nan 0.000 0.452 98 W N 0.751 122.061 121.300 0.016 0.000 2.381 98 W HA 0.030 4.690 4.660 -0.000 0.000 0.301 98 W C 2.477 179.005 176.519 0.015 0.000 1.205 98 W CA 1.017 58.349 57.345 -0.022 0.000 1.285 98 W CB -1.290 28.098 29.460 -0.120 0.000 1.133 98 W HN 0.133 nan 8.180 nan 0.000 0.521 99 G N -0.436 108.486 108.800 0.204 0.000 2.469 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 99 G C 1.783 176.859 174.900 0.294 0.000 1.150 99 G CA 1.746 46.942 45.100 0.160 0.000 0.763 99 G HN 0.300 nan 8.290 nan 0.000 0.561 100 S N 0.124 115.984 115.700 0.266 0.000 2.356 100 S HA -0.034 4.436 4.470 -0.000 0.000 0.223 100 S C 2.419 177.157 174.600 0.230 0.000 1.032 100 S CA 1.108 59.453 58.200 0.243 0.000 1.005 100 S CB -0.273 63.057 63.200 0.218 0.000 0.867 100 S HN 0.369 nan 8.310 nan 0.000 0.449 101 I N -0.289 120.418 120.570 0.229 0.000 2.315 101 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 101 I C 2.190 178.459 176.117 0.254 0.000 1.117 101 I CA 1.159 62.572 61.300 0.189 0.000 1.404 101 I CB -0.393 37.688 38.000 0.136 0.000 1.071 101 I HN 0.483 nan 8.210 nan 0.000 0.419 102 W N 2.551 123.898 121.300 0.079 0.000 2.338 102 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 102 W C 2.405 179.079 176.519 0.259 0.000 1.212 102 W CA 1.588 58.992 57.345 0.098 0.000 1.264 102 W CB -0.153 29.298 29.460 -0.015 0.000 1.142 102 W HN -0.080 nan 8.180 nan 0.000 0.512 103 K N -0.401 120.166 120.400 0.279 0.000 2.097 103 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 103 K C 2.052 178.729 176.600 0.127 0.000 1.049 103 K CA 1.773 58.137 56.287 0.128 0.000 0.933 103 K CB -0.329 32.258 32.500 0.145 0.000 0.717 103 K HN 0.330 nan 8.250 nan 0.000 0.442 104 Q N 0.490 120.366 119.800 0.126 0.000 2.172 104 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 104 Q C 2.094 178.121 176.000 0.045 0.000 0.964 104 Q CA 0.856 56.705 55.803 0.076 0.000 0.855 104 Q CB 0.011 28.794 28.738 0.075 0.000 0.918 104 Q HN 0.285 nan 8.270 nan 0.000 0.444 105 L N -0.501 120.779 121.223 0.095 0.000 2.093 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 105 L C 2.357 179.209 176.870 -0.030 0.000 1.085 105 L CA 1.140 56.033 54.840 0.088 0.000 0.755 105 L CB -0.479 41.713 42.059 0.222 0.000 0.904 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 Y N 0.576 120.750 120.300 -0.211 0.000 2.114 106 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 106 Y C 2.397 178.069 175.900 -0.379 0.000 1.143 106 Y CA 1.721 59.453 58.100 -0.614 0.000 1.135 106 Y CB -0.435 37.617 38.460 -0.679 0.000 0.980 106 Y HN -0.166 nan 8.280 nan 0.000 0.499 107 V N 0.556 120.283 119.914 -0.311 0.000 2.490 107 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 107 V C 2.390 178.312 176.094 -0.287 0.000 1.061 107 V CA 1.798 63.914 62.300 -0.306 0.000 1.064 107 V CB -1.476 30.303 31.823 -0.073 0.000 0.670 107 V HN 0.580 nan 8.190 nan 0.000 0.461 108 A N -1.596 121.094 122.820 -0.217 0.000 2.275 108 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 108 A C 1.371 178.836 177.584 -0.197 0.000 1.201 108 A CA 0.716 52.656 52.037 -0.163 0.000 0.843 108 A CB -0.147 18.798 19.000 -0.090 0.000 0.873 108 A HN 0.478 nan 8.150 nan 0.000 0.492 109 S N 0.002 115.516 115.700 -0.311 0.000 3.614 109 S HA -0.104 4.366 4.470 -0.000 0.000 0.360 109 S C -0.048 174.452 174.600 -0.167 0.000 1.023 109 S CA 0.740 58.759 58.200 -0.302 0.000 1.114 109 S CB -1.015 62.029 63.200 -0.259 0.000 0.907 109 S HN 0.604 nan 8.310 nan 0.000 0.470 110 K N 1.660 121.993 120.400 -0.112 0.000 2.155 110 K HA 0.076 4.396 4.320 -0.000 0.000 0.240 110 K C 1.383 177.997 176.600 0.023 0.000 1.193 110 K CA -0.053 56.216 56.287 -0.030 0.000 1.104 110 K CB 0.302 32.803 32.500 0.002 0.000 1.558 110 K HN 0.754 nan 8.250 nan 0.000 0.313 111 K N 0.324 120.722 120.400 -0.003 0.000 2.074 111 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 111 K C 0.867 177.545 176.600 0.131 0.000 1.048 111 K CA 1.566 57.886 56.287 0.056 0.000 0.926 111 K CB 0.063 32.570 32.500 0.012 0.000 0.713 111 K HN 0.054 nan 8.250 nan 0.000 0.444 112 E N 0.577 120.825 120.200 0.080 0.000 2.047 112 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 112 E C 2.171 178.820 176.600 0.082 0.000 0.987 112 E CA 1.182 57.626 56.400 0.074 0.000 0.799 112 E CB -0.112 29.613 29.700 0.042 0.000 0.752 112 E HN 0.206 nan 8.360 nan 0.000 0.449 113 R N -0.308 120.237 120.500 0.076 0.000 2.092 113 R HA -0.026 4.313 4.340 -0.000 0.000 0.231 113 R C 1.983 178.353 176.300 0.116 0.000 1.119 113 R CA 0.856 56.989 56.100 0.055 0.000 0.970 113 R CB -0.716 29.604 30.300 0.034 0.000 0.864 113 R HN 0.231 nan 8.270 nan 0.000 0.440 114 F N 0.326 120.302 119.950 0.043 0.000 2.069 114 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 114 F C 1.801 177.733 175.800 0.218 0.000 1.113 114 F CA 1.620 59.682 58.000 0.104 0.000 1.214 114 F CB -0.597 38.393 39.000 -0.017 0.000 0.978 114 F HN 0.111 nan 8.300 nan 0.000 0.474 115 L N 0.797 122.131 121.223 0.185 0.000 2.017 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 115 L C 2.473 179.321 176.870 -0.036 0.000 1.073 115 L CA 2.373 57.258 54.840 0.074 0.000 0.745 115 L CB -1.457 40.684 42.059 0.137 0.000 0.894 115 L HN 0.465 nan 8.230 nan 0.000 0.432 116 Q N -0.828 118.963 119.800 -0.015 0.000 2.061 116 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 116 Q C 2.042 177.951 176.000 -0.151 0.000 0.984 116 Q CA 2.743 58.513 55.803 -0.055 0.000 0.846 116 Q CB -0.173 28.548 28.738 -0.027 0.000 0.902 116 Q HN 0.473 nan 8.270 nan 0.000 0.421 117 V N 1.042 120.849 119.914 -0.178 0.000 2.427 117 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 117 V C 2.428 178.223 176.094 -0.499 0.000 1.051 117 V CA 2.132 64.247 62.300 -0.309 0.000 1.048 117 V CB -0.748 30.965 31.823 -0.184 0.000 0.666 117 V HN 0.508 nan 8.190 nan 0.000 0.456 118 Q N 0.183 119.672 119.800 -0.518 0.000 2.096 118 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 118 Q C 1.406 176.899 176.000 -0.845 0.000 0.982 118 Q CA 1.495 56.793 55.803 -0.842 0.000 0.850 118 Q CB 0.048 28.498 28.738 -0.480 0.000 0.901 118 Q HN 0.653 nan 8.270 nan 0.000 0.422 123 D N 1.458 121.650 120.400 -0.346 0.000 2.104 123 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 123 D C 1.134 176.762 176.300 -1.121 0.000 0.994 123 D CA 1.279 54.745 54.000 -0.890 0.000 0.830 123 D CB -0.191 39.931 40.800 -1.129 0.000 0.959 123 D HN 0.146 nan 8.370 nan 0.000 0.452 127 W N 2.330 123.619 121.300 -0.019 0.000 2.388 127 W HA 0.179 4.839 4.660 -0.000 0.000 0.294 127 W C 2.313 178.816 176.519 -0.027 0.000 1.212 127 W CA 1.344 58.678 57.345 -0.019 0.000 1.271 127 W CB -0.954 28.498 29.460 -0.013 0.000 1.126 127 W HN 0.302 nan 8.180 nan 0.000 0.535 128 R N 0.513 121.112 120.500 0.166 0.000 2.081 128 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 128 R C 2.427 178.758 176.300 0.053 0.000 1.131 128 R CA 2.071 58.215 56.100 0.074 0.000 0.960 128 R CB -0.717 29.587 30.300 0.007 0.000 0.856 128 R HN 0.009 nan 8.270 nan 0.000 0.436 129 S N 0.016 115.744 115.700 0.046 0.000 2.382 129 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 129 S C 1.887 176.512 174.600 0.042 0.000 1.027 129 S CA 1.319 59.537 58.200 0.029 0.000 0.991 129 S CB -0.074 63.135 63.200 0.016 0.000 0.823 129 S HN 0.508 nan 8.310 nan 0.000 0.469 130 Q N 0.154 120.000 119.800 0.077 0.000 2.119 130 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 130 Q C 2.289 178.310 176.000 0.035 0.000 0.972 130 Q CA 1.333 57.171 55.803 0.058 0.000 0.847 130 Q CB -0.269 28.516 28.738 0.078 0.000 0.903 130 Q HN 0.525 nan 8.270 nan 0.000 0.433 131 L N 0.317 121.568 121.223 0.046 0.000 2.046 131 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 131 L C 2.069 178.948 176.870 0.014 0.000 1.077 131 L CA 0.998 55.853 54.840 0.025 0.000 0.747 131 L CB -0.245 41.835 42.059 0.035 0.000 0.896 131 L HN 0.267 nan 8.230 nan 0.000 0.432 132 L N -0.745 120.487 121.223 0.016 0.000 2.554 132 L HA -0.038 4.302 4.340 -0.000 0.000 0.226 132 L C 2.596 179.469 176.870 0.005 0.000 1.137 132 L CA 0.529 55.373 54.840 0.007 0.000 0.863 132 L CB -0.312 41.749 42.059 0.004 0.000 0.985 132 L HN 0.332 nan 8.230 nan 0.000 0.451 133 S N -0.327 115.377 115.700 0.007 0.000 2.428 133 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 133 S C 1.730 176.330 174.600 0.001 0.000 1.014 133 S CA 0.641 58.843 58.200 0.004 0.000 0.957 133 S CB -0.235 62.969 63.200 0.006 0.000 0.784 133 S HN 0.493 nan 8.310 nan 0.000 0.499 134 G N 0.260 109.061 108.800 0.001 0.000 2.179 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 134 G C 0.516 175.414 174.900 -0.003 0.000 1.010 134 G CA 0.740 45.839 45.100 -0.002 0.000 0.736 134 G HN 0.595 nan 8.290 nan 0.000 0.513 135 T N -0.472 114.080 114.554 -0.004 0.000 3.054 135 T HA 0.375 4.725 4.350 -0.000 0.000 0.255 135 T C 0.618 175.313 174.700 -0.009 0.000 1.035 135 T CA 0.043 62.140 62.100 -0.005 0.000 0.941 135 T CB 0.371 69.237 68.868 -0.003 0.000 1.026 135 T HN 0.167 nan 8.240 nan 0.000 0.533 136 L N 3.760 124.976 121.223 -0.012 0.000 2.292 136 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 136 L C -1.833 175.025 176.870 -0.020 0.000 1.065 136 L CA -2.332 52.497 54.840 -0.019 0.000 0.806 136 L CB 0.352 42.395 42.059 -0.028 0.000 1.175 136 L HN -0.035 nan 8.230 nan 0.000 0.431 137 P HA 0.036 nan 4.420 nan 0.000 0.270 137 P C 0.419 177.705 177.300 -0.023 0.000 1.223 137 P CA -0.478 62.610 63.100 -0.020 0.000 0.785 137 P CB 0.865 32.553 31.700 -0.020 0.000 0.923 138 K N 1.072 121.460 120.400 -0.020 0.000 2.052 138 K HA -0.241 4.079 4.320 -0.000 0.000 0.215 138 K C 1.221 177.805 176.600 -0.027 0.000 1.053 138 K CA 2.200 58.474 56.287 -0.021 0.000 0.934 138 K CB -0.342 32.148 32.500 -0.017 0.000 0.717 138 K HN 0.360 nan 8.250 nan 0.000 0.450 139 D N 0.139 120.523 120.400 -0.027 0.000 2.097 139 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 139 D C 1.931 178.205 176.300 -0.043 0.000 0.989 139 D CA 1.185 55.166 54.000 -0.032 0.000 0.827 139 D CB -0.183 40.599 40.800 -0.029 0.000 0.966 139 D HN 0.488 nan 8.370 nan 0.000 0.456 140 E N 0.388 120.560 120.200 -0.046 0.000 2.077 140 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 140 E C 2.211 178.767 176.600 -0.073 0.000 0.989 140 E CA 0.405 56.768 56.400 -0.062 0.000 0.800 140 E CB -0.049 29.617 29.700 -0.056 0.000 0.746 140 E HN 0.033 nan 8.360 nan 0.000 0.452 141 L N 1.546 122.736 121.223 -0.056 0.000 2.042 141 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 141 L C 2.252 179.087 176.870 -0.058 0.000 1.076 141 L CA 1.950 56.758 54.840 -0.054 0.000 0.749 141 L CB -0.398 41.639 42.059 -0.036 0.000 0.893 141 L HN -0.006 nan 8.230 nan 0.000 0.432 142 K N -0.912 119.458 120.400 -0.050 0.000 2.057 142 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 142 K C 2.034 178.596 176.600 -0.063 0.000 1.049 142 K CA 1.393 57.652 56.287 -0.047 0.000 0.931 142 K CB -0.019 32.459 32.500 -0.036 0.000 0.714 142 K HN 0.303 nan 8.250 nan 0.000 0.440 143 E N 0.587 120.739 120.200 -0.079 0.000 2.110 143 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 143 E C 1.971 178.477 176.600 -0.155 0.000 0.988 143 E CA 0.736 57.074 56.400 -0.103 0.000 0.804 143 E CB -0.167 29.470 29.700 -0.106 0.000 0.745 143 E HN 0.211 nan 8.360 nan 0.000 0.458 144 L N 1.717 122.837 121.223 -0.172 0.000 2.056 144 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 144 L C 1.971 178.736 176.870 -0.175 0.000 1.078 144 L CA 1.811 56.500 54.840 -0.251 0.000 0.749 144 L CB -0.274 41.657 42.059 -0.212 0.000 0.901 144 L HN -0.084 nan 8.230 nan 0.000 0.433 145 K N -0.883 119.462 120.400 -0.092 0.000 2.103 145 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 145 K C 2.120 178.702 176.600 -0.030 0.000 1.048 145 K CA 1.891 58.154 56.287 -0.040 0.000 0.930 145 K CB -0.197 32.287 32.500 -0.026 0.000 0.716 145 K HN 0.517 nan 8.250 nan 0.000 0.444 146 Q N 0.605 120.373 119.800 -0.053 0.000 2.079 146 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 146 Q C 1.862 177.843 176.000 -0.031 0.000 0.974 146 Q CA 1.305 57.088 55.803 -0.034 0.000 0.840 146 Q CB 0.084 28.795 28.738 -0.045 0.000 0.898 146 Q HN 0.218 nan 8.270 nan 0.000 0.430 147 K N -0.148 120.184 120.400 -0.113 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.000 0.000 0.206 147 K C 2.036 178.697 176.600 0.102 0.000 1.049 147 K CA 1.159 57.366 56.287 -0.134 0.000 0.933 147 K CB -0.019 32.139 32.500 -0.571 0.000 0.717 147 K HN 0.019 nan 8.250 nan 0.000 0.442 148 V N 1.481 121.462 119.914 0.111 0.000 2.270 148 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 148 V C 2.587 178.794 176.094 0.188 0.000 1.043 148 V CA 2.409 64.875 62.300 0.277 0.000 1.014 148 V CB -0.860 31.078 31.823 0.191 0.000 0.645 148 V HN 0.565 nan 8.190 nan 0.000 0.447 149 T N -2.265 112.355 114.554 0.110 0.000 2.788 149 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 149 T C 1.929 176.705 174.700 0.127 0.000 1.044 149 T CA 1.786 63.943 62.100 0.095 0.000 1.139 149 T CB -0.489 68.414 68.868 0.058 0.000 0.867 149 T HN 0.412 nan 8.240 nan 0.000 0.454 150 S N 1.490 117.268 115.700 0.130 0.000 2.368 150 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 150 S C 2.004 176.738 174.600 0.223 0.000 1.029 150 S CA 1.264 59.550 58.200 0.144 0.000 0.988 150 S CB -0.322 62.938 63.200 0.099 0.000 0.838 150 S HN 0.626 nan 8.310 nan 0.000 0.462 151 K N 1.058 121.625 120.400 0.278 0.000 2.057 151 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 151 K C 1.994 178.852 176.600 0.429 0.000 1.050 151 K CA 0.934 57.431 56.287 0.350 0.000 0.935 151 K CB -0.229 32.491 32.500 0.366 0.000 0.715 151 K HN 0.270 nan 8.250 nan 0.000 0.439 152 I N 1.538 122.301 120.570 0.322 0.000 2.127 152 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 152 I C 1.744 178.077 176.117 0.360 0.000 1.075 152 I CA 1.482 62.958 61.300 0.292 0.000 1.334 152 I CB -0.369 37.680 38.000 0.082 0.000 1.040 152 I HN 0.253 nan 8.210 nan 0.000 0.405 153 D N -0.021 120.527 120.400 0.247 0.000 2.097 153 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 153 D C 1.942 178.377 176.300 0.225 0.000 0.989 153 D CA 1.455 55.580 54.000 0.207 0.000 0.827 153 D CB -0.497 40.397 40.800 0.157 0.000 0.966 153 D HN 0.344 nan 8.370 nan 0.000 0.456 154 Y N 1.668 122.042 120.300 0.123 0.000 2.145 154 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 154 Y C 2.392 178.299 175.900 0.012 0.000 1.145 154 Y CA 1.937 60.074 58.100 0.061 0.000 1.148 154 Y CB -0.673 37.816 38.460 0.049 0.000 0.981 154 Y HN -0.039 nan 8.280 nan 0.000 0.507 155 G N 0.280 109.083 108.800 0.005 0.000 2.446 155 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 155 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 155 G C 1.608 176.310 174.900 -0.330 0.000 1.168 155 G CA 1.139 45.967 45.100 -0.454 0.000 0.771 155 G HN 0.382 nan 8.290 nan 0.000 0.551 156 N N 0.395 119.190 118.700 0.159 0.000 2.205 156 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 156 N C 1.968 177.468 175.510 -0.017 0.000 1.015 156 N CA 1.189 54.341 53.050 0.169 0.000 0.862 156 N CB -0.259 38.373 38.487 0.243 0.000 0.986 156 N HN 0.496 nan 8.380 nan 0.000 0.429 157 K N 1.226 121.577 120.400 -0.082 0.000 2.001 157 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 157 K C 2.068 178.541 176.600 -0.211 0.000 1.048 157 K CA 1.095 57.311 56.287 -0.118 0.000 0.932 157 K CB -0.139 32.304 32.500 -0.093 0.000 0.715 157 K HN 0.275 nan 8.250 nan 0.000 0.437 158 I N -1.222 119.107 120.570 -0.402 0.000 2.614 158 I HA -0.121 4.049 4.170 -0.000 0.000 0.258 158 I C 1.405 177.366 176.117 -0.261 0.000 1.189 158 I CA 1.084 62.163 61.300 -0.368 0.000 1.462 158 I CB -0.127 37.556 38.000 -0.529 0.000 1.092 158 I HN 0.071 nan 8.210 nan 0.000 0.442 159 L N 1.104 122.164 121.223 -0.272 0.000 2.592 159 L HA 0.202 4.542 4.340 -0.000 0.000 0.227 159 L C 0.258 177.072 176.870 -0.093 0.000 1.127 159 L CA 0.219 54.941 54.840 -0.198 0.000 0.884 159 L CB -0.527 41.362 42.059 -0.283 0.000 1.065 159 L HN 0.334 nan 8.230 nan 0.000 0.457 160 E N 0.500 120.651 120.200 -0.081 0.000 2.340 160 E HA -0.199 4.151 4.350 -0.000 0.000 0.240 160 E C -0.354 176.249 176.600 0.005 0.000 1.154 160 E CA 0.109 56.490 56.400 -0.033 0.000 0.717 160 E CB -1.612 28.073 29.700 -0.025 0.000 1.250 160 E HN 0.438 nan 8.360 nan 0.000 0.386 161 L N -0.309 120.930 121.223 0.027 0.000 2.397 161 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 161 L C 0.722 177.631 176.870 0.064 0.000 1.040 161 L CA -1.031 53.852 54.840 0.071 0.000 0.800 161 L CB 0.576 42.721 42.059 0.143 0.000 1.324 161 L HN -0.033 nan 8.230 nan 0.000 0.469 162 D N 0.608 121.049 120.400 0.068 0.000 2.458 162 D HA 0.213 4.853 4.640 -0.000 0.000 0.243 162 D C -0.832 175.505 176.300 0.062 0.000 1.146 162 D CA -0.135 53.898 54.000 0.055 0.000 0.877 162 D CB 0.616 41.444 40.800 0.048 0.000 1.176 162 D HN 0.087 nan 8.370 nan 0.000 0.461 163 L N 5.473 126.726 121.223 0.050 0.000 2.385 163 L HA 0.194 4.534 4.340 -0.000 0.000 0.281 163 L C 0.076 176.976 176.870 0.049 0.000 1.106 163 L CA -0.219 54.654 54.840 0.054 0.000 0.856 163 L CB 0.090 42.175 42.059 0.045 0.000 1.186 163 L HN 0.349 nan 8.230 nan 0.000 0.453 164 I N 3.525 124.128 120.570 0.056 0.000 2.836 164 I HA 0.132 4.301 4.170 -0.000 0.000 0.285 164 I C 0.351 176.492 176.117 0.039 0.000 1.174 164 I CA -0.107 61.219 61.300 0.044 0.000 1.405 164 I CB 1.072 39.099 38.000 0.043 0.000 1.385 164 I HN 0.159 nan 8.210 nan 0.000 0.594 165 V N 5.605 125.537 119.914 0.030 0.000 2.487 165 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 165 V C 0.553 176.661 176.094 0.022 0.000 1.028 165 V CA -1.069 61.247 62.300 0.027 0.000 0.860 165 V CB 1.521 33.357 31.823 0.022 0.000 0.991 165 V HN 0.747 nan 8.190 nan 0.000 0.427 166 R N 3.103 123.616 120.500 0.023 0.000 2.465 166 R HA -0.061 4.278 4.340 -0.000 0.000 0.273 166 R C -0.570 175.738 176.300 0.013 0.000 0.952 166 R CA 1.127 57.238 56.100 0.018 0.000 1.103 166 R CB 0.200 30.510 30.300 0.017 0.000 0.861 166 R HN 0.799 nan 8.270 nan 0.000 0.425 167 D N 0.000 120.406 120.400 0.011 0.000 6.856 167 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 167 D CA 0.000 54.004 54.000 0.007 0.000 0.868 167 D CB 0.000 40.803 40.800 0.005 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683