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 1y2t_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.554 174.700 -0.244 0.000 1.109 2 T CA 0.000 62.017 62.100 -0.139 0.000 1.349 2 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 3 Y N 1.783 122.091 120.300 0.014 0.000 2.420 3 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 3 Y C 1.093 176.982 175.900 -0.018 0.000 1.094 3 Y CA -0.647 57.460 58.100 0.012 0.000 1.126 3 Y CB 1.956 40.431 38.460 0.025 0.000 1.217 3 Y HN 0.694 nan 8.280 nan 0.000 0.462 4 T N 0.802 115.449 114.554 0.155 0.000 2.876 4 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 4 T C -0.930 173.811 174.700 0.068 0.000 1.014 4 T CA -0.743 61.393 62.100 0.059 0.000 0.986 4 T CB 1.100 69.983 68.868 0.025 0.000 1.021 4 T HN 0.478 nan 8.240 nan 0.000 0.458 5 I N 2.457 123.020 120.570 -0.012 0.000 2.411 5 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 5 I C -0.139 175.939 176.117 -0.066 0.000 1.012 5 I CA -0.795 60.501 61.300 -0.007 0.000 1.119 5 I CB 1.954 39.943 38.000 -0.018 0.000 1.261 5 I HN 0.636 nan 8.210 nan 0.000 0.448 6 S N 7.183 122.873 115.700 -0.017 0.000 2.438 6 S HA 0.603 5.073 4.470 -0.000 0.000 0.293 6 S C -0.251 174.330 174.600 -0.032 0.000 1.141 6 S CA -0.408 57.789 58.200 -0.005 0.000 1.080 6 S CB 0.833 64.045 63.200 0.020 0.000 0.978 6 S HN 0.346 nan 8.310 nan 0.000 0.479 7 I N 3.489 124.049 120.570 -0.016 0.000 2.389 7 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 7 I C 0.141 176.294 176.117 0.060 0.000 0.999 7 I CA -0.517 60.757 61.300 -0.043 0.000 1.129 7 I CB 1.376 39.257 38.000 -0.198 0.000 1.288 7 I HN 0.339 nan 8.210 nan 0.000 0.444 8 R N 4.988 125.510 120.500 0.038 0.000 2.294 8 R HA 0.606 4.946 4.340 -0.000 0.000 0.319 8 R C -1.076 175.180 176.300 -0.073 0.000 0.984 8 R CA -0.714 55.364 56.100 -0.037 0.000 0.861 8 R CB 1.739 32.014 30.300 -0.041 0.000 1.104 8 R HN 0.334 nan 8.270 nan 0.000 0.451 9 V N 4.650 124.486 119.914 -0.130 0.000 2.383 9 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 9 V C -0.801 175.117 176.094 -0.293 0.000 1.036 9 V CA -0.600 61.638 62.300 -0.102 0.000 0.889 9 V CB 0.662 32.497 31.823 0.020 0.000 0.985 9 V HN 0.619 nan 8.190 nan 0.000 0.459 10 Y N 3.239 123.531 120.300 -0.014 0.000 2.402 10 Y HA 0.437 4.987 4.550 0.001 0.000 0.332 10 Y C 0.394 176.274 175.900 -0.033 0.000 0.960 10 Y CA -0.373 57.722 58.100 -0.009 0.000 1.228 10 Y CB 1.401 39.852 38.460 -0.015 0.000 1.120 10 Y HN 0.593 nan 8.280 nan 0.000 0.491 11 Q N 2.137 122.001 119.800 0.107 0.000 2.421 11 Q HA 0.153 4.493 4.340 -0.000 0.000 0.242 11 Q C 0.710 176.783 176.000 0.122 0.000 1.024 11 Q CA -0.125 55.733 55.803 0.091 0.000 0.891 11 Q CB 0.836 29.647 28.738 0.122 0.000 1.222 11 Q HN 0.883 nan 8.270 nan 0.000 0.483 12 T N -0.761 113.841 114.554 0.080 0.000 3.057 12 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 12 T C 0.436 175.174 174.700 0.063 0.000 1.094 12 T CA 0.203 62.343 62.100 0.066 0.000 1.088 12 T CB 0.327 69.205 68.868 0.016 0.000 0.934 12 T HN 0.410 nan 8.240 nan 0.000 0.497 13 T N 3.932 118.534 114.554 0.080 0.000 2.815 13 T HA 0.493 4.842 4.350 -0.000 0.000 0.289 13 T C -2.824 171.953 174.700 0.127 0.000 1.000 13 T CA -1.236 60.913 62.100 0.080 0.000 0.958 13 T CB 1.776 70.674 68.868 0.050 0.000 0.944 13 T HN -0.027 nan 8.240 nan 0.000 0.442 14 P HA 0.213 nan 4.420 nan 0.000 0.237 14 P C -0.290 177.072 177.300 0.102 0.000 1.723 14 P CA -0.062 63.108 63.100 0.118 0.000 0.882 14 P CB 0.043 31.792 31.700 0.081 0.000 1.810 15 K N 1.571 122.042 120.400 0.119 0.000 2.483 15 K HA 0.503 4.823 4.320 -0.000 0.000 0.256 15 K C 0.273 176.952 176.600 0.132 0.000 0.961 15 K CA -0.132 56.215 56.287 0.100 0.000 0.873 15 K CB 1.360 33.905 32.500 0.075 0.000 1.107 15 K HN 0.386 nan 8.250 nan 0.000 0.432 16 G N 2.857 111.723 108.800 0.110 0.000 2.829 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.628 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.628 16 G C -1.339 173.688 174.900 0.212 0.000 1.412 16 G CA -0.529 44.625 45.100 0.090 0.000 0.864 16 G HN 0.521 nan 8.290 nan 0.000 0.544 17 F N -0.020 119.889 119.950 -0.069 0.000 2.653 17 F HA 0.674 5.200 4.527 -0.001 0.000 0.327 17 F C -0.812 174.966 175.800 -0.038 0.000 1.195 17 F CA -1.666 56.354 58.000 0.033 0.000 0.993 17 F CB 0.969 39.995 39.000 0.044 0.000 1.259 17 F HN 0.464 nan 8.300 nan 0.000 0.478 18 F N 6.005 125.697 119.950 -0.431 0.000 2.420 18 F HA 0.538 5.065 4.527 0.000 0.000 0.352 18 F C 0.471 175.943 175.800 -0.547 0.000 1.108 18 F CA -0.332 57.498 58.000 -0.283 0.000 1.162 18 F CB 0.967 39.971 39.000 0.007 0.000 1.118 18 F HN 0.462 nan 8.300 nan 0.000 0.510 19 R N 4.127 124.560 120.500 -0.113 0.000 2.740 19 R HA 0.622 4.961 4.340 -0.000 0.000 0.282 19 R C -3.230 172.993 176.300 -0.129 0.000 0.969 19 R CA -2.238 53.815 56.100 -0.078 0.000 0.918 19 R CB 1.665 31.962 30.300 -0.004 0.000 1.175 19 R HN 0.213 nan 8.270 nan 0.000 0.464 20 P HA -0.006 nan 4.420 nan 0.000 0.276 20 P C 0.483 177.489 177.300 -0.490 0.000 1.235 20 P CA -0.328 62.247 63.100 -0.876 0.000 0.772 20 P CB 1.458 32.766 31.700 -0.653 0.000 0.871 21 V N -0.312 119.287 119.914 -0.524 0.000 3.485 21 V HA 0.442 4.562 4.120 -0.000 0.000 0.280 21 V C 0.302 176.230 176.094 -0.276 0.000 1.495 21 V CA 0.280 62.397 62.300 -0.306 0.000 1.018 21 V CB -0.123 31.565 31.823 -0.225 0.000 0.818 21 V HN 0.500 nan 8.190 nan 0.000 0.436 22 E N 1.373 121.352 120.200 -0.368 0.000 2.378 22 E HA 0.544 4.894 4.350 -0.000 0.000 0.283 22 E C -1.451 174.916 176.600 -0.388 0.000 0.979 22 E CA -0.664 55.564 56.400 -0.287 0.000 0.795 22 E CB 2.129 31.704 29.700 -0.207 0.000 1.221 22 E HN 0.586 nan 8.360 nan 0.000 0.428 23 R N 1.051 121.357 120.500 -0.323 0.000 2.515 23 R HA 0.525 4.865 4.340 -0.000 0.000 0.291 23 R C -1.159 175.083 176.300 -0.097 0.000 1.046 23 R CA -0.763 55.051 56.100 -0.477 0.000 0.914 23 R CB 1.630 31.401 30.300 -0.881 0.000 1.191 23 R HN 0.456 nan 8.270 nan 0.000 0.435 24 T N -0.219 114.409 114.554 0.123 0.000 2.932 24 T HA 0.518 4.867 4.350 -0.000 0.000 0.289 24 T C -0.494 174.489 174.700 0.471 0.000 1.039 24 T CA -1.001 61.264 62.100 0.276 0.000 1.024 24 T CB 1.811 70.800 68.868 0.202 0.000 1.090 24 T HN 0.575 nan 8.240 nan 0.000 0.496 25 N N 1.053 119.947 118.700 0.323 0.000 2.346 25 N HA 0.175 4.915 4.740 -0.000 0.000 0.289 25 N C -1.029 174.627 175.510 0.243 0.000 1.027 25 N CA -0.526 52.675 53.050 0.252 0.000 0.864 25 N CB 2.254 40.822 38.487 0.134 0.000 1.370 25 N HN 0.748 nan 8.380 nan 0.000 0.481 26 W N 3.463 124.790 121.300 0.045 0.000 2.126 26 W HA 0.056 4.716 4.660 -0.000 0.000 0.346 26 W C 1.180 177.634 176.519 -0.108 0.000 1.279 26 W CA -0.192 57.110 57.345 -0.072 0.000 1.259 26 W CB 0.992 30.361 29.460 -0.152 0.000 1.133 26 W HN 0.602 nan 8.180 nan 0.000 0.592 27 K N 2.819 122.446 120.400 -1.288 0.000 2.365 27 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 27 K C 0.292 176.602 176.600 -0.483 0.000 1.042 27 K CA 0.328 56.116 56.287 -0.833 0.000 0.987 27 K CB -0.226 31.740 32.500 -0.890 0.000 0.779 27 K HN 0.426 nan 8.250 nan 0.000 0.484 28 Y N 0.940 120.806 120.300 -0.723 0.000 2.296 28 Y HA 0.156 4.706 4.550 -0.000 0.000 0.343 28 Y C 1.163 176.996 175.900 -0.110 0.000 1.292 28 Y CA -0.452 57.481 58.100 -0.278 0.000 1.490 28 Y CB 0.546 38.963 38.460 -0.072 0.000 1.359 28 Y HN 0.246 nan 8.280 nan 0.000 0.599 29 A N 2.187 125.075 122.820 0.112 0.000 2.745 29 A HA -0.321 3.999 4.320 -0.000 0.000 0.296 29 A C 0.532 178.144 177.584 0.048 0.000 1.500 29 A CA 0.808 52.892 52.037 0.079 0.000 0.766 29 A CB -2.169 16.908 19.000 0.128 0.000 1.030 29 A HN 0.967 nan 8.150 nan 0.000 0.489 30 N N -2.940 115.766 118.700 0.011 0.000 2.741 30 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 30 N C 1.365 176.866 175.510 -0.016 0.000 1.115 30 N CA 2.177 55.223 53.050 -0.007 0.000 0.724 30 N CB -1.580 36.908 38.487 0.003 0.000 1.090 30 N HN 2.634 nan 8.380 nan 0.000 0.558 31 G N -1.077 107.705 108.800 -0.029 0.000 2.552 31 G HA2 0.191 4.151 3.960 -0.000 0.000 0.265 31 G HA3 0.191 4.151 3.960 -0.000 0.000 0.265 31 G C 0.218 175.110 174.900 -0.013 0.000 1.234 31 G CA 0.410 45.485 45.100 -0.041 0.000 0.944 31 G HN 1.361 nan 8.290 nan 0.000 0.568 32 G N -2.930 105.855 108.800 -0.026 0.000 2.430 32 G HA2 0.885 4.845 3.960 -0.000 0.000 0.300 32 G HA3 0.885 4.845 3.960 -0.000 0.000 0.300 32 G C -0.567 174.292 174.900 -0.069 0.000 1.330 32 G CA 0.843 45.909 45.100 -0.057 0.000 0.813 32 G HN 2.492 nan 8.290 nan 0.000 0.487 33 T N -2.935 111.540 114.554 -0.132 0.000 2.896 33 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 33 T C -1.661 172.921 174.700 -0.197 0.000 1.108 33 T CA -0.681 61.373 62.100 -0.077 0.000 1.004 33 T CB 2.155 71.014 68.868 -0.014 0.000 1.159 33 T HN 0.601 nan 8.240 nan 0.000 0.499 34 W N 0.818 122.142 121.300 0.040 0.000 2.529 34 W HA 0.615 5.274 4.660 -0.001 0.000 0.321 34 W C -0.377 176.168 176.519 0.043 0.000 1.047 34 W CA -0.287 57.088 57.345 0.050 0.000 1.216 34 W CB 1.587 31.084 29.460 0.061 0.000 1.357 34 W HN 0.618 nan 8.180 nan 0.000 0.489 35 D N 1.954 122.533 120.400 0.298 0.000 2.575 35 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 35 D C -1.051 175.333 176.300 0.140 0.000 1.075 35 D CA -0.710 53.390 54.000 0.166 0.000 0.860 35 D CB 2.300 43.148 40.800 0.081 0.000 1.475 35 D HN 0.363 nan 8.370 nan 0.000 0.474 36 E N 0.665 120.888 120.200 0.038 0.000 2.146 36 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 36 E C -0.896 175.667 176.600 -0.062 0.000 0.989 36 E CA -0.601 55.748 56.400 -0.085 0.000 0.799 36 E CB 1.938 31.555 29.700 -0.140 0.000 1.088 36 E HN 0.023 nan 8.360 nan 0.000 0.397 37 V N 4.668 124.536 119.914 -0.076 0.000 2.488 37 V HA 0.247 4.367 4.120 -0.000 0.000 0.293 37 V C 0.062 176.121 176.094 -0.059 0.000 1.027 37 V CA -0.784 61.489 62.300 -0.046 0.000 0.862 37 V CB 1.177 32.990 31.823 -0.016 0.000 1.008 37 V HN 0.801 nan 8.190 nan 0.000 0.428 38 R N 3.300 123.769 120.500 -0.053 0.000 3.416 38 R HA -0.223 4.116 4.340 -0.000 0.000 0.263 38 R C 1.234 177.493 176.300 -0.068 0.000 1.053 38 R CA 0.827 56.899 56.100 -0.047 0.000 0.705 38 R CB -1.493 28.790 30.300 -0.028 0.000 1.124 38 R HN 1.641 nan 8.270 nan 0.000 0.444 39 G N -1.041 107.695 108.800 -0.107 0.000 2.179 39 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 39 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 39 G C -0.051 174.732 174.900 -0.195 0.000 0.977 39 G CA 0.638 45.654 45.100 -0.139 0.000 0.641 39 G HN 0.511 nan 8.290 nan 0.000 0.533 40 E N -0.961 119.130 120.200 -0.183 0.000 2.235 40 E HA 0.611 4.960 4.350 -0.000 0.000 0.265 40 E C -1.000 175.473 176.600 -0.212 0.000 0.940 40 E CA -1.031 55.283 56.400 -0.144 0.000 0.819 40 E CB 1.172 30.848 29.700 -0.040 0.000 1.206 40 E HN 0.244 nan 8.360 nan 0.000 0.409 41 Y N 0.382 120.712 120.300 0.051 0.000 2.341 41 Y HA 0.295 4.845 4.550 -0.001 0.000 0.340 41 Y C -0.235 175.777 175.900 0.187 0.000 0.997 41 Y CA -0.724 57.465 58.100 0.147 0.000 1.149 41 Y CB 1.123 39.661 38.460 0.129 0.000 1.171 41 Y HN 0.137 nan 8.280 nan 0.000 0.494 42 V N 5.852 125.954 119.914 0.314 0.000 2.350 42 V HA 0.239 4.359 4.120 -0.000 0.000 0.285 42 V C -0.643 175.422 176.094 -0.048 0.000 1.014 42 V CA -0.804 61.561 62.300 0.108 0.000 0.831 42 V CB 1.351 33.200 31.823 0.043 0.000 1.000 42 V HN 0.517 nan 8.190 nan 0.000 0.433 43 L N 5.656 126.652 121.223 -0.378 0.000 2.260 43 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 43 L C 0.242 176.888 176.870 -0.373 0.000 1.057 43 L CA 0.872 55.222 54.840 -0.817 0.000 0.811 43 L CB 1.313 42.624 42.059 -1.247 0.000 1.184 43 L HN 0.685 nan 8.230 nan 0.000 0.429 44 T N 6.780 121.160 114.554 -0.290 0.000 2.797 44 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 44 T C -0.227 174.413 174.700 -0.100 0.000 0.991 44 T CA -0.329 61.695 62.100 -0.127 0.000 0.979 44 T CB 1.040 69.863 68.868 -0.075 0.000 0.943 44 T HN 0.574 nan 8.240 nan 0.000 0.444 45 M N 1.292 120.888 119.600 -0.005 0.000 2.464 45 M HA 0.442 4.922 4.480 -0.000 0.000 0.308 45 M C 1.467 177.822 176.300 0.092 0.000 1.127 45 M CA -0.915 54.411 55.300 0.044 0.000 0.913 45 M CB 2.112 34.761 32.600 0.083 0.000 1.689 45 M HN 0.743 nan 8.290 nan 0.000 0.445 46 G N 1.078 109.921 108.800 0.072 0.000 2.422 46 G HA2 0.302 4.262 3.960 -0.000 0.000 0.218 46 G HA3 0.302 4.262 3.960 -0.000 0.000 0.218 46 G C 0.496 175.456 174.900 0.101 0.000 1.146 46 G CA 0.896 46.033 45.100 0.062 0.000 0.769 46 G HN 0.861 nan 8.290 nan 0.000 0.547 47 G N -1.441 107.471 108.800 0.187 0.000 2.561 47 G HA2 0.426 4.386 3.960 -0.000 0.000 0.310 47 G HA3 0.426 4.386 3.960 -0.000 0.000 0.310 47 G C -0.966 174.152 174.900 0.363 0.000 1.292 47 G CA 0.376 45.644 45.100 0.281 0.000 0.811 47 G HN 0.380 nan 8.290 nan 0.000 0.482 48 S N -1.193 114.698 115.700 0.318 0.000 2.580 48 S HA 0.507 4.976 4.470 -0.000 0.000 0.274 48 S C 1.248 175.845 174.600 -0.004 0.000 1.329 48 S CA 1.416 59.622 58.200 0.011 0.000 1.036 48 S CB 0.623 63.597 63.200 -0.377 0.000 0.919 48 S HN 2.531 nan 8.310 nan 0.000 0.515 49 G N 1.846 110.685 108.800 0.065 0.000 2.175 49 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.182 49 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.182 49 G C 0.162 175.334 174.900 0.454 0.000 1.003 49 G CA 0.192 45.433 45.100 0.235 0.000 0.666 49 G HN 1.029 nan 8.290 nan 0.000 0.506 50 T N -0.712 114.080 114.554 0.396 0.000 2.693 50 T HA 0.891 5.241 4.350 -0.000 0.000 0.278 50 T C -0.178 174.791 174.700 0.447 0.000 0.994 50 T CA 1.119 63.495 62.100 0.459 0.000 1.033 50 T CB 1.774 70.822 68.868 0.299 0.000 1.342 50 T HN 1.669 nan 8.240 nan 0.000 0.538 51 S N -1.190 114.746 115.700 0.394 0.000 2.655 51 S HA 0.801 5.271 4.470 -0.000 0.000 0.266 51 S C -0.650 174.085 174.600 0.225 0.000 1.149 51 S CA -0.382 57.970 58.200 0.253 0.000 0.818 51 S CB 1.115 64.523 63.200 0.348 0.000 1.130 51 S HN 1.301 nan 8.310 nan 0.000 0.476 52 G N -0.168 108.748 108.800 0.192 0.000 2.696 52 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 52 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 52 G C -1.450 173.791 174.900 0.568 0.000 1.398 52 G CA -0.637 44.707 45.100 0.407 0.000 0.920 52 G HN 0.856 nan 8.290 nan 0.000 0.492 53 S N -0.438 115.586 115.700 0.540 0.000 2.536 53 S HA 0.713 5.182 4.470 -0.000 0.000 0.298 53 S C -0.613 174.003 174.600 0.028 0.000 1.083 53 S CA -0.539 57.835 58.200 0.290 0.000 0.995 53 S CB 1.502 64.811 63.200 0.181 0.000 1.058 53 S HN 0.505 nan 8.310 nan 0.000 0.488 54 L N 2.340 123.527 121.223 -0.061 0.000 2.333 54 L HA 0.606 4.946 4.340 -0.000 0.000 0.280 54 L C 0.000 176.706 176.870 -0.274 0.000 1.004 54 L CA -0.632 53.999 54.840 -0.347 0.000 0.820 54 L CB 1.649 43.485 42.059 -0.372 0.000 1.247 54 L HN 0.473 nan 8.230 nan 0.000 0.416 55 R N 2.238 122.474 120.500 -0.440 0.000 2.460 55 R HA 0.663 5.003 4.340 -0.000 0.000 0.303 55 R C -1.625 174.259 176.300 -0.693 0.000 0.968 55 R CA -0.389 55.447 56.100 -0.440 0.000 0.889 55 R CB 1.129 31.253 30.300 -0.295 0.000 1.123 55 R HN 0.351 nan 8.270 nan 0.000 0.455 56 F N 2.756 122.257 119.950 -0.748 0.000 2.532 56 F HA 0.495 5.022 4.527 0.000 0.000 0.321 56 F C -0.529 175.103 175.800 -0.281 0.000 1.089 56 F CA -0.757 56.909 58.000 -0.556 0.000 0.926 56 F CB 2.311 40.867 39.000 -0.739 0.000 1.168 56 F HN 0.084 nan 8.300 nan 0.000 0.459 57 V N 1.592 121.527 119.914 0.035 0.000 2.638 57 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 57 V C -0.703 175.300 176.094 -0.151 0.000 1.052 57 V CA -0.824 61.467 62.300 -0.014 0.000 0.885 57 V CB 2.079 33.858 31.823 -0.072 0.000 0.999 57 V HN 0.717 nan 8.190 nan 0.000 0.424 58 S N 2.144 117.592 115.700 -0.420 0.000 2.488 58 S HA 0.214 4.683 4.470 -0.000 0.000 0.310 58 S C 1.330 175.783 174.600 -0.245 0.000 1.093 58 S CA 0.025 57.890 58.200 -0.559 0.000 1.129 58 S CB 0.752 63.209 63.200 -1.239 0.000 0.989 58 S HN 1.006 nan 8.310 nan 0.000 0.479 59 S N 3.256 118.886 115.700 -0.116 0.000 2.402 59 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 59 S C 1.104 175.679 174.600 -0.041 0.000 1.021 59 S CA 1.055 59.221 58.200 -0.056 0.000 0.974 59 S CB -0.406 62.781 63.200 -0.021 0.000 0.800 59 S HN 0.681 nan 8.310 nan 0.000 0.484 60 D N 2.026 122.404 120.400 -0.037 0.000 2.178 60 D HA -0.024 4.615 4.640 -0.000 0.000 0.201 60 D C 1.839 178.125 176.300 -0.023 0.000 0.980 60 D CA 1.853 55.843 54.000 -0.016 0.000 0.842 60 D CB -0.320 40.484 40.800 0.008 0.000 0.948 60 D HN 0.775 nan 8.370 nan 0.000 0.472 61 T N -3.455 111.067 114.554 -0.053 0.000 3.091 61 T HA 0.140 4.490 4.350 -0.000 0.000 0.277 61 T C 0.212 174.903 174.700 -0.014 0.000 0.996 61 T CA -0.069 62.014 62.100 -0.028 0.000 0.897 61 T CB 0.521 69.375 68.868 -0.023 0.000 1.109 61 T HN -0.175 nan 8.240 nan 0.000 0.534 62 D N 1.407 121.789 120.400 -0.029 0.000 2.689 62 D HA -0.149 4.491 4.640 -0.000 0.000 0.237 62 D C -0.459 175.859 176.300 0.031 0.000 1.148 62 D CA 0.888 54.886 54.000 -0.004 0.000 0.656 62 D CB -1.206 39.601 40.800 0.012 0.000 1.050 62 D HN 0.788 nan 8.370 nan 0.000 0.426 63 E N -0.520 119.688 120.200 0.013 0.000 2.277 63 E HA 0.765 5.115 4.350 -0.000 0.000 0.266 63 E C -0.346 176.374 176.600 0.199 0.000 0.901 63 E CA -0.698 55.798 56.400 0.161 0.000 0.782 63 E CB 1.957 31.840 29.700 0.303 0.000 1.228 63 E HN 0.240 nan 8.360 nan 0.000 0.424 64 S N 0.678 116.586 115.700 0.347 0.000 2.595 64 S HA 0.740 5.209 4.470 -0.000 0.000 0.270 64 S C -1.333 173.371 174.600 0.173 0.000 1.145 64 S CA -1.103 57.250 58.200 0.254 0.000 0.825 64 S CB 0.859 64.098 63.200 0.065 0.000 1.107 64 S HN 0.566 nan 8.310 nan 0.000 0.461 65 F N -1.339 118.537 119.950 -0.123 0.000 2.693 65 F HA 0.847 5.374 4.527 0.000 0.000 0.309 65 F C -2.068 173.655 175.800 -0.129 0.000 1.129 65 F CA -1.227 56.603 58.000 -0.283 0.000 0.948 65 F CB 1.013 39.525 39.000 -0.813 0.000 1.315 65 F HN 0.498 nan 8.300 nan 0.000 0.447 66 V N 2.264 122.205 119.914 0.045 0.000 2.409 66 V HA 0.816 4.936 4.120 -0.000 0.000 0.291 66 V C -0.192 175.998 176.094 0.159 0.000 1.020 66 V CA -0.549 61.765 62.300 0.024 0.000 0.848 66 V CB 1.152 32.993 31.823 0.030 0.000 0.990 66 V HN 1.153 nan 8.190 nan 0.000 0.430 67 A N 3.609 126.523 122.820 0.158 0.000 2.288 67 A HA 0.814 5.134 4.320 -0.000 0.000 0.320 67 A C 0.042 177.535 177.584 -0.152 0.000 1.217 67 A CA -0.386 51.664 52.037 0.022 0.000 0.840 67 A CB 0.861 19.963 19.000 0.170 0.000 1.179 67 A HN 0.718 nan 8.150 nan 0.000 0.504 68 T N 2.388 116.670 114.554 -0.454 0.000 2.829 68 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 68 T C -1.064 173.040 174.700 -0.994 0.000 0.999 68 T CA 0.068 61.878 62.100 -0.484 0.000 0.983 68 T CB 0.452 69.047 68.868 -0.454 0.000 0.968 68 T HN 0.363 nan 8.240 nan 0.000 0.446 69 F N 0.913 120.586 119.950 -0.462 0.000 2.565 69 F HA 0.818 5.344 4.527 -0.001 0.000 0.313 69 F C 0.701 176.077 175.800 -0.707 0.000 1.091 69 F CA -0.611 57.072 58.000 -0.528 0.000 0.915 69 F CB 2.430 41.338 39.000 -0.153 0.000 1.208 69 F HN 0.849 nan 8.300 nan 0.000 0.453 70 G N 0.405 108.723 108.800 -0.804 0.000 2.554 70 G HA2 0.591 4.551 3.960 -0.000 0.000 0.306 70 G HA3 0.591 4.551 3.960 -0.000 0.000 0.306 70 G C -2.402 172.332 174.900 -0.276 0.000 1.320 70 G CA -0.752 44.045 45.100 -0.505 0.000 0.800 70 G HN 0.473 nan 8.290 nan 0.000 0.481 71 V N 0.607 120.548 119.914 0.045 0.000 2.483 71 V HA 0.582 4.702 4.120 -0.000 0.000 0.297 71 V C -0.984 175.261 176.094 0.252 0.000 1.027 71 V CA -0.648 61.658 62.300 0.010 0.000 0.855 71 V CB 1.421 32.923 31.823 -0.535 0.000 0.995 71 V HN 0.964 nan 8.190 nan 0.000 0.424 72 H N 4.819 123.994 119.070 0.175 0.000 2.547 72 H HA 0.394 4.949 4.556 -0.000 0.000 0.342 72 H C 0.555 175.833 175.328 -0.083 0.000 1.048 72 H CA -0.141 55.912 56.048 0.008 0.000 1.204 72 H CB 0.836 30.510 29.762 -0.148 0.000 1.493 72 H HN 0.781 nan 8.280 nan 0.000 0.511 73 N N 4.621 122.878 118.700 -0.738 0.000 2.714 73 N HA -0.308 4.432 4.740 -0.000 0.000 0.252 73 N C -0.774 174.620 175.510 -0.194 0.000 1.014 73 N CA 1.148 53.851 53.050 -0.578 0.000 0.735 73 N CB -0.638 37.555 38.487 -0.491 0.000 0.924 73 N HN 0.892 nan 8.380 nan 0.000 0.540 74 Y N -3.604 116.666 120.300 -0.050 0.000 4.798 74 Y HA -0.297 4.252 4.550 -0.001 0.000 0.237 74 Y C 0.229 176.125 175.900 -0.008 0.000 1.017 74 Y CA 1.205 59.318 58.100 0.021 0.000 2.010 74 Y CB -1.712 36.795 38.460 0.078 0.000 1.582 74 Y HN 0.276 nan 8.280 nan 0.000 0.621 75 K N 1.433 121.853 120.400 0.032 0.000 2.378 75 K HA 0.482 4.802 4.320 -0.000 0.000 0.252 75 K C 0.037 176.627 176.600 -0.017 0.000 0.931 75 K CA -1.288 55.009 56.287 0.017 0.000 0.794 75 K CB 1.662 34.191 32.500 0.047 0.000 1.181 75 K HN 0.062 nan 8.250 nan 0.000 0.425 76 R N 3.193 123.619 120.500 -0.123 0.000 2.679 76 R HA 0.176 4.515 4.340 -0.000 0.000 0.268 76 R C -0.697 175.573 176.300 -0.050 0.000 1.044 76 R CA 0.085 56.054 56.100 -0.217 0.000 1.105 76 R CB 0.340 30.276 30.300 -0.607 0.000 0.989 76 R HN 0.766 nan 8.270 nan 0.000 0.447 77 W N 1.710 122.936 121.300 -0.124 0.000 3.029 77 W HA 0.594 5.254 4.660 -0.001 0.000 0.339 77 W C -1.513 175.037 176.519 0.052 0.000 1.198 77 W CA -1.236 56.071 57.345 -0.065 0.000 1.148 77 W CB 0.665 30.061 29.460 -0.107 0.000 1.451 77 W HN 0.915 nan 8.180 nan 0.000 0.564 78 C N 0.753 120.148 119.300 0.158 0.000 3.288 78 C HA 0.799 5.259 4.460 -0.000 0.000 0.318 78 C C -1.448 173.480 174.990 -0.104 0.000 1.356 78 C CA -0.406 58.493 59.018 -0.198 0.000 1.359 78 C CB 1.630 29.323 27.740 -0.079 0.000 1.688 78 C HN 0.828 nan 8.230 nan 0.000 0.467 79 D N -0.411 119.810 120.400 -0.299 0.000 2.623 79 D HA 0.735 5.375 4.640 -0.000 0.000 0.241 79 D C -1.548 174.682 176.300 -0.116 0.000 1.241 79 D CA -0.326 53.520 54.000 -0.256 0.000 0.788 79 D CB 1.742 42.504 40.800 -0.064 0.000 1.413 79 D HN 0.780 nan 8.370 nan 0.000 0.429 80 I N 1.384 122.004 120.570 0.084 0.000 2.545 80 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 80 I C -0.709 175.531 176.117 0.205 0.000 1.040 80 I CA -1.052 60.347 61.300 0.165 0.000 1.068 80 I CB 2.187 40.291 38.000 0.174 0.000 1.251 80 I HN 0.092 nan 8.210 nan 0.000 0.424 81 V N 4.337 124.345 119.914 0.156 0.000 2.448 81 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 81 V C -0.043 176.111 176.094 0.100 0.000 1.025 81 V CA -0.312 62.062 62.300 0.124 0.000 0.859 81 V CB 1.740 33.615 31.823 0.086 0.000 0.988 81 V HN 0.866 nan 8.190 nan 0.000 0.431 82 T N 2.159 116.774 114.554 0.101 0.000 2.645 82 T HA 0.406 4.756 4.350 -0.000 0.000 0.273 82 T C 0.027 174.790 174.700 0.104 0.000 0.960 82 T CA -0.412 61.748 62.100 0.101 0.000 1.051 82 T CB 1.014 69.964 68.868 0.137 0.000 1.366 82 T HN 0.759 nan 8.240 nan 0.000 0.536 83 N N 1.079 119.854 118.700 0.126 0.000 2.725 83 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 83 N C -0.645 174.904 175.510 0.064 0.000 1.031 83 N CA 0.434 53.542 53.050 0.097 0.000 0.720 83 N CB -1.595 36.942 38.487 0.084 0.000 0.930 83 N HN 0.520 nan 8.380 nan 0.000 0.543 84 L N 0.295 121.553 121.223 0.059 0.000 2.397 84 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 84 L C 1.701 178.585 176.870 0.024 0.000 1.148 84 L CA -0.308 54.551 54.840 0.033 0.000 0.825 84 L CB 0.612 42.685 42.059 0.023 0.000 1.117 84 L HN 0.224 nan 8.230 nan 0.000 0.456 85 T N -1.737 112.824 114.554 0.012 0.000 2.788 85 T HA 0.107 4.457 4.350 -0.000 0.000 0.287 85 T C 1.027 175.728 174.700 0.002 0.000 1.007 85 T CA -0.753 61.351 62.100 0.007 0.000 1.005 85 T CB 0.665 69.534 68.868 0.001 0.000 1.012 85 T HN 0.491 nan 8.240 nan 0.000 0.530 86 N N 0.571 119.271 118.700 0.000 0.000 2.364 86 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 86 N C 1.378 176.883 175.510 -0.008 0.000 1.022 86 N CA 0.788 53.835 53.050 -0.004 0.000 0.883 86 N CB -0.273 38.212 38.487 -0.003 0.000 0.965 86 N HN 0.671 nan 8.380 nan 0.000 0.438 87 E N 0.367 120.563 120.200 -0.007 0.000 2.442 87 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 87 E C 0.142 176.736 176.600 -0.010 0.000 1.030 87 E CA 0.247 56.642 56.400 -0.008 0.000 0.869 87 E CB 0.071 29.767 29.700 -0.007 0.000 0.857 87 E HN 0.360 nan 8.360 nan 0.000 0.505 88 Q N 1.478 121.270 119.800 -0.012 0.000 2.835 88 Q HA 0.118 4.458 4.340 -0.000 0.000 0.235 88 Q C -0.316 175.673 176.000 -0.018 0.000 1.313 88 Q CA -0.218 55.576 55.803 -0.015 0.000 1.053 88 Q CB 0.183 28.912 28.738 -0.015 0.000 1.443 88 Q HN 0.187 nan 8.270 nan 0.000 0.576 89 T N -3.011 111.533 114.554 -0.017 0.000 2.754 89 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 89 T C 1.369 176.060 174.700 -0.013 0.000 0.997 89 T CA -0.180 61.905 62.100 -0.025 0.000 0.982 89 T CB 1.252 70.108 68.868 -0.021 0.000 1.027 89 T HN 0.374 nan 8.240 nan 0.000 0.529 90 A N 0.395 123.200 122.820 -0.025 0.000 1.972 90 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 90 A C 2.227 179.845 177.584 0.057 0.000 1.169 90 A CA 1.508 53.549 52.037 0.007 0.000 0.635 90 A CB -1.118 17.860 19.000 -0.036 0.000 0.810 90 A HN 0.942 nan 8.150 nan 0.000 0.446 91 L N -0.263 120.988 121.223 0.047 0.000 2.013 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 91 L C 2.312 179.232 176.870 0.084 0.000 1.073 91 L CA 1.940 56.829 54.840 0.081 0.000 0.753 91 L CB -0.253 41.841 42.059 0.058 0.000 0.890 91 L HN 0.197 nan 8.230 nan 0.000 0.432 92 V N 0.137 120.078 119.914 0.044 0.000 2.270 92 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 92 V C 2.490 178.585 176.094 0.001 0.000 1.043 92 V CA 1.696 64.009 62.300 0.021 0.000 1.014 92 V CB -0.465 31.357 31.823 -0.001 0.000 0.645 92 V HN 0.361 nan 8.190 nan 0.000 0.447 93 I N 0.703 121.278 120.570 0.008 0.000 2.179 93 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 93 I C 2.448 178.605 176.117 0.067 0.000 1.088 93 I CA 1.651 62.944 61.300 -0.011 0.000 1.357 93 I CB -1.583 36.441 38.000 0.040 0.000 1.051 93 I HN 0.400 nan 8.210 nan 0.000 0.409 94 N N 1.270 120.084 118.700 0.190 0.000 2.094 94 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 94 N C 1.896 177.502 175.510 0.160 0.000 1.023 94 N CA 1.700 54.935 53.050 0.309 0.000 0.857 94 N CB -0.260 38.403 38.487 0.292 0.000 1.013 94 N HN 0.456 nan 8.380 nan 0.000 0.426 95 Q N 0.246 120.057 119.800 0.019 0.000 2.224 95 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 95 Q C 1.447 177.285 176.000 -0.271 0.000 0.970 95 Q CA 1.109 56.781 55.803 -0.219 0.000 0.865 95 Q CB 0.019 28.784 28.738 0.044 0.000 0.922 95 Q HN 0.467 nan 8.270 nan 0.000 0.445 96 E N -0.613 119.447 120.200 -0.234 0.000 2.268 96 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 96 E C 0.983 177.289 176.600 -0.490 0.000 0.995 96 E CA 0.663 56.859 56.400 -0.339 0.000 0.836 96 E CB 0.012 29.485 29.700 -0.377 0.000 0.763 96 E HN 0.542 nan 8.360 nan 0.000 0.491 97 Y N -1.009 119.042 120.300 -0.416 0.000 2.632 97 Y HA -0.116 4.434 4.550 -0.000 0.000 0.301 97 Y C 0.165 175.374 175.900 -1.153 0.000 1.172 97 Y CA 0.485 58.139 58.100 -0.744 0.000 1.328 97 Y CB 0.121 38.131 38.460 -0.749 0.000 1.016 97 Y HN 0.056 nan 8.280 nan 0.000 0.529 98 Y N -0.880 119.187 120.300 -0.389 0.000 2.473 98 Y HA 0.556 5.106 4.550 -0.000 0.000 0.345 98 Y C 0.882 176.683 175.900 -0.164 0.000 0.932 98 Y CA -0.325 57.586 58.100 -0.315 0.000 1.124 98 Y CB 1.181 39.291 38.460 -0.584 0.000 1.162 98 Y HN 0.032 nan 8.280 nan 0.000 0.629 99 G N -0.991 107.759 108.800 -0.083 0.000 3.617 99 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 99 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 99 G C -0.733 174.112 174.900 -0.092 0.000 0.967 99 G CA -0.469 44.606 45.100 -0.042 0.000 0.878 99 G HN 0.035 nan 8.290 nan 0.000 0.439 100 V N 3.267 123.085 119.914 -0.160 0.000 2.408 100 V HA 0.295 4.414 4.120 -0.000 0.000 0.267 100 V C -0.721 175.264 176.094 -0.181 0.000 1.047 100 V CA -0.809 61.392 62.300 -0.166 0.000 0.937 100 V CB 1.519 33.217 31.823 -0.208 0.000 0.999 100 V HN 0.065 nan 8.190 nan 0.000 0.472 101 P HA -0.184 nan 4.420 nan 0.000 0.216 101 P C 1.728 178.940 177.300 -0.146 0.000 1.157 101 P CA 1.169 64.194 63.100 -0.126 0.000 0.880 101 P CB 0.235 31.882 31.700 -0.088 0.000 0.791 102 I N -1.384 119.101 120.570 -0.141 0.000 2.614 102 I HA -0.171 3.998 4.170 -0.000 0.000 0.258 102 I C 2.086 178.096 176.117 -0.179 0.000 1.189 102 I CA 1.396 62.615 61.300 -0.135 0.000 1.462 102 I CB -0.129 37.807 38.000 -0.107 0.000 1.092 102 I HN -0.184 nan 8.210 nan 0.000 0.442 103 R N -0.275 120.069 120.500 -0.259 0.000 2.105 103 R HA 0.015 4.355 4.340 -0.000 0.000 0.214 103 R C 1.719 177.852 176.300 -0.278 0.000 1.091 103 R CA 0.858 56.745 56.100 -0.354 0.000 1.007 103 R CB -0.588 29.283 30.300 -0.715 0.000 0.912 103 R HN 0.305 nan 8.270 nan 0.000 0.450 104 D N 1.855 122.065 120.400 -0.318 0.000 2.116 104 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 104 D C 1.993 178.068 176.300 -0.376 0.000 0.998 104 D CA 1.822 55.602 54.000 -0.367 0.000 0.836 104 D CB -0.138 40.503 40.800 -0.265 0.000 0.951 104 D HN 0.321 nan 8.370 nan 0.000 0.449 105 Q N 0.874 120.516 119.800 -0.264 0.000 2.124 105 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 105 Q C 2.008 177.859 176.000 -0.249 0.000 0.977 105 Q CA 1.961 57.629 55.803 -0.225 0.000 0.850 105 Q CB -0.621 28.030 28.738 -0.146 0.000 0.901 105 Q HN 0.177 nan 8.270 nan 0.000 0.429 106 A N 1.347 124.023 122.820 -0.240 0.000 1.877 106 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 106 A C 2.282 179.646 177.584 -0.366 0.000 1.186 106 A CA 1.664 53.565 52.037 -0.227 0.000 0.620 106 A CB -0.714 18.209 19.000 -0.129 0.000 0.822 106 A HN 0.455 nan 8.150 nan 0.000 0.443 107 R N -0.025 120.046 120.500 -0.716 0.000 2.083 107 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 107 R C 1.865 177.577 176.300 -0.980 0.000 1.137 107 R CA 1.917 57.145 56.100 -1.454 0.000 0.951 107 R CB -0.355 28.750 30.300 -1.992 0.000 0.851 107 R HN 0.629 nan 8.270 nan 0.000 0.434 108 E N -0.072 119.668 120.200 -0.767 0.000 2.268 108 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 108 E C 1.401 177.868 176.600 -0.221 0.000 0.995 108 E CA 1.166 57.226 56.400 -0.566 0.000 0.836 108 E CB -0.057 29.406 29.700 -0.394 0.000 0.763 108 E HN 0.561 nan 8.360 nan 0.000 0.491 109 N N 0.753 119.338 118.700 -0.192 0.000 2.453 109 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 109 N C -0.340 175.169 175.510 -0.002 0.000 1.041 109 N CA 0.153 53.161 53.050 -0.070 0.000 0.900 109 N CB 0.084 38.536 38.487 -0.058 0.000 0.961 109 N HN 0.056 nan 8.380 nan 0.000 0.443 110 Q N 0.220 120.032 119.800 0.019 0.000 2.439 110 Q HA -0.176 4.164 4.340 -0.000 0.000 0.325 110 Q C -0.989 175.062 176.000 0.086 0.000 1.372 110 Q CA 0.188 56.055 55.803 0.107 0.000 0.909 110 Q CB -1.640 27.155 28.738 0.096 0.000 1.167 110 Q HN 0.489 nan 8.270 nan 0.000 0.418 111 L N 0.104 121.397 121.223 0.116 0.000 2.397 111 L HA 0.106 4.446 4.340 -0.000 0.000 0.271 111 L C 1.894 178.843 176.870 0.132 0.000 1.148 111 L CA 0.643 55.555 54.840 0.120 0.000 0.825 111 L CB 0.629 42.776 42.059 0.148 0.000 1.117 111 L HN 0.401 nan 8.230 nan 0.000 0.456 112 T N -2.908 111.723 114.554 0.129 0.000 3.081 112 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 112 T C 0.540 175.449 174.700 0.347 0.000 1.113 112 T CA 0.290 62.504 62.100 0.191 0.000 1.082 112 T CB 0.041 68.975 68.868 0.109 0.000 0.939 112 T HN 0.614 nan 8.240 nan 0.000 0.506 113 S N -0.417 115.434 115.700 0.252 0.000 2.537 113 S HA 0.656 5.125 4.470 -0.000 0.000 0.271 113 S C -1.812 172.936 174.600 0.246 0.000 1.148 113 S CA -0.998 57.330 58.200 0.214 0.000 0.868 113 S CB 2.072 65.352 63.200 0.133 0.000 1.115 113 S HN 0.347 nan 8.310 nan 0.000 0.461 114 Y N 2.000 122.324 120.300 0.039 0.000 2.519 114 Y HA 0.627 5.176 4.550 -0.000 0.000 0.336 114 Y C -1.550 174.343 175.900 -0.012 0.000 1.089 114 Y CA -0.491 57.618 58.100 0.016 0.000 1.025 114 Y CB 1.774 40.245 38.460 0.018 0.000 1.318 114 Y HN 1.170 nan 8.280 nan 0.000 0.452 115 N N 3.057 121.355 118.700 -0.669 0.000 2.277 115 N HA 0.742 5.482 4.740 -0.000 0.000 0.286 115 N C -2.455 172.671 175.510 -0.639 0.000 1.140 115 N CA -0.765 51.992 53.050 -0.488 0.000 0.799 115 N CB 2.705 41.030 38.487 -0.270 0.000 1.596 115 N HN 0.521 nan 8.380 nan 0.000 0.473 116 V N -0.450 119.277 119.914 -0.313 0.000 3.147 116 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 116 V C -1.301 174.757 176.094 -0.060 0.000 1.209 116 V CA -0.609 61.593 62.300 -0.164 0.000 1.023 116 V CB 1.974 33.790 31.823 -0.011 0.000 1.059 116 V HN 1.170 nan 8.190 nan 0.000 0.435 117 A N 3.322 126.121 122.820 -0.036 0.000 2.350 117 A HA 0.844 5.164 4.320 -0.000 0.000 0.324 117 A C -0.395 177.229 177.584 0.067 0.000 1.118 117 A CA -0.645 51.364 52.037 -0.047 0.000 0.783 117 A CB 1.168 20.115 19.000 -0.088 0.000 1.236 117 A HN 1.110 nan 8.150 nan 0.000 0.457 118 N N 1.066 119.838 118.700 0.120 0.000 2.364 118 N HA 0.410 5.150 4.740 -0.000 0.000 0.264 118 N C 0.965 176.528 175.510 0.089 0.000 1.263 118 N CA 0.073 53.229 53.050 0.177 0.000 0.959 118 N CB 0.469 39.151 38.487 0.325 0.000 1.204 118 N HN 0.585 nan 8.380 nan 0.000 0.550 119 A N -0.474 122.401 122.820 0.091 0.000 2.070 119 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 119 A C 1.683 179.294 177.584 0.045 0.000 1.159 119 A CA 1.145 53.217 52.037 0.057 0.000 0.656 119 A CB -0.630 18.404 19.000 0.056 0.000 0.800 119 A HN 0.735 nan 8.150 nan 0.000 0.453 120 K N -1.695 118.739 120.400 0.058 0.000 2.444 120 K HA 0.214 4.533 4.320 -0.000 0.000 0.193 120 K C 1.053 177.659 176.600 0.010 0.000 1.024 120 K CA 0.484 56.796 56.287 0.041 0.000 1.077 120 K CB 0.027 32.567 32.500 0.066 0.000 0.833 120 K HN 0.626 nan 8.250 nan 0.000 0.517 121 G N 1.972 110.766 108.800 -0.009 0.000 2.157 121 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.239 121 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.239 121 G C -0.076 174.756 174.900 -0.114 0.000 0.982 121 G CA -0.197 44.873 45.100 -0.050 0.000 0.650 121 G HN 0.300 nan 8.290 nan 0.000 0.527 122 R N 0.249 120.658 120.500 -0.151 0.000 2.389 122 R HA 0.527 4.867 4.340 -0.000 0.000 0.295 122 R C 0.465 176.388 176.300 -0.630 0.000 1.075 122 R CA -0.620 55.274 56.100 -0.345 0.000 1.005 122 R CB 0.360 30.468 30.300 -0.320 0.000 0.987 122 R HN 0.190 nan 8.270 nan 0.000 0.452 123 R N 3.732 123.857 120.500 -0.625 0.000 2.349 123 R HA 0.279 4.619 4.340 -0.000 0.000 0.299 123 R C -1.443 174.309 176.300 -0.914 0.000 1.027 123 R CA 0.093 55.835 56.100 -0.597 0.000 0.958 123 R CB 0.547 30.644 30.300 -0.337 0.000 1.047 123 R HN 0.405 nan 8.270 nan 0.000 0.468 124 F N 2.402 122.153 119.950 -0.332 0.000 2.520 124 F HA 0.763 5.290 4.527 0.000 0.000 0.322 124 F C 0.009 175.599 175.800 -0.350 0.000 1.103 124 F CA -0.854 56.858 58.000 -0.480 0.000 0.926 124 F CB 2.492 41.041 39.000 -0.752 0.000 1.154 124 F HN 0.614 nan 8.300 nan 0.000 0.453 125 A N 3.308 126.048 122.820 -0.134 0.000 2.486 125 A HA 0.876 5.195 4.320 -0.000 0.000 0.300 125 A C -1.347 176.208 177.584 -0.048 0.000 1.048 125 A CA -0.607 51.372 52.037 -0.097 0.000 0.696 125 A CB 1.246 20.182 19.000 -0.106 0.000 1.278 125 A HN 0.735 nan 8.150 nan 0.000 0.405 126 I N 1.519 122.088 120.570 -0.002 0.000 2.404 126 I HA 0.409 4.578 4.170 -0.000 0.000 0.293 126 I C -0.356 175.784 176.117 0.039 0.000 0.992 126 I CA -0.279 61.035 61.300 0.022 0.000 1.149 126 I CB 2.042 40.030 38.000 -0.021 0.000 1.315 126 I HN 0.828 nan 8.210 nan 0.000 0.446 127 E N 5.922 126.136 120.200 0.023 0.000 2.244 127 E HA 0.359 4.709 4.350 -0.000 0.000 0.260 127 E C -1.641 174.989 176.600 0.051 0.000 0.884 127 E CA -0.826 55.610 56.400 0.061 0.000 0.777 127 E CB 1.224 30.949 29.700 0.041 0.000 1.197 127 E HN 0.361 nan 8.360 nan 0.000 0.416 128 Y N 2.121 122.483 120.300 0.103 0.000 2.465 128 Y HA 0.023 4.572 4.550 -0.001 0.000 0.331 128 Y C 1.827 177.772 175.900 0.075 0.000 1.102 128 Y CA 0.819 58.979 58.100 0.100 0.000 1.358 128 Y CB 1.397 39.914 38.460 0.095 0.000 1.213 128 Y HN 0.747 nan 8.280 nan 0.000 0.525 129 T N -1.543 113.132 114.554 0.202 0.000 3.037 129 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 129 T C 0.136 174.920 174.700 0.139 0.000 1.073 129 T CA 0.088 62.270 62.100 0.137 0.000 1.091 129 T CB -0.012 68.914 68.868 0.096 0.000 0.935 129 T HN 0.209 nan 8.240 nan 0.000 0.488 130 V N 3.031 123.054 119.914 0.181 0.000 2.407 130 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 130 V C 0.987 177.184 176.094 0.171 0.000 1.018 130 V CA -0.305 62.084 62.300 0.150 0.000 0.842 130 V CB 1.480 33.379 31.823 0.127 0.000 0.996 130 V HN 0.581 nan 8.190 nan 0.000 0.426 131 T N 0.313 114.926 114.554 0.100 0.000 3.054 131 T HA 0.373 4.723 4.350 -0.000 0.000 0.255 131 T C 0.276 174.978 174.700 0.003 0.000 1.035 131 T CA -0.048 62.064 62.100 0.020 0.000 0.941 131 T CB 0.454 69.334 68.868 0.021 0.000 1.026 131 T HN 0.517 nan 8.240 nan 0.000 0.533 132 E N -0.160 120.069 120.200 0.048 0.000 2.369 132 E HA 0.638 4.987 4.350 -0.000 0.000 0.270 132 E C 0.191 176.845 176.600 0.090 0.000 0.909 132 E CA 0.207 56.644 56.400 0.061 0.000 0.775 132 E CB 1.887 31.618 29.700 0.052 0.000 1.270 132 E HN 0.493 nan 8.360 nan 0.000 0.445 133 G N 1.572 110.440 108.800 0.113 0.000 2.698 133 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.225 133 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.225 133 G C -0.093 174.914 174.900 0.178 0.000 1.345 133 G CA -0.125 45.043 45.100 0.113 0.000 0.871 133 G HN 0.564 nan 8.290 nan 0.000 0.540 134 D N 0.546 120.999 120.400 0.088 0.000 2.194 134 D HA 0.023 4.663 4.640 -0.000 0.000 0.204 134 D C 0.975 177.362 176.300 0.145 0.000 0.964 134 D CA 1.000 55.022 54.000 0.037 0.000 0.846 134 D CB -0.023 40.707 40.800 -0.117 0.000 0.962 134 D HN 0.330 nan 8.370 nan 0.000 0.490 135 N N 1.115 119.880 118.700 0.108 0.000 2.707 135 N HA 0.227 4.967 4.740 -0.000 0.000 0.235 135 N C -0.468 175.115 175.510 0.121 0.000 1.028 135 N CA -0.131 52.979 53.050 0.101 0.000 0.906 135 N CB 1.518 40.040 38.487 0.058 0.000 1.131 135 N HN 0.068 nan 8.380 nan 0.000 0.509 136 L N 1.115 122.432 121.223 0.156 0.000 2.399 136 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 136 L C 0.609 177.589 176.870 0.183 0.000 1.089 136 L CA -0.412 54.545 54.840 0.195 0.000 0.802 136 L CB 0.942 43.150 42.059 0.248 0.000 1.180 136 L HN 0.096 nan 8.230 nan 0.000 0.454 137 K N 1.199 121.730 120.400 0.218 0.000 2.422 137 K HA 0.864 5.184 4.320 -0.000 0.000 0.251 137 K C -1.359 175.299 176.600 0.097 0.000 0.933 137 K CA -0.729 55.634 56.287 0.126 0.000 0.798 137 K CB 2.504 35.065 32.500 0.102 0.000 1.238 137 K HN 0.670 nan 8.250 nan 0.000 0.428 138 A N 2.273 125.064 122.820 -0.048 0.000 2.515 138 A HA 0.500 4.820 4.320 -0.000 0.000 0.298 138 A C -1.431 176.144 177.584 -0.015 0.000 1.059 138 A CA -0.950 50.998 52.037 -0.148 0.000 0.698 138 A CB 1.055 19.749 19.000 -0.510 0.000 1.289 138 A HN 0.857 nan 8.150 nan 0.000 0.404 139 N N 0.247 118.975 118.700 0.046 0.000 2.438 139 N HA 0.486 5.226 4.740 -0.000 0.000 0.282 139 N C -1.012 174.575 175.510 0.129 0.000 1.037 139 N CA -0.495 52.648 53.050 0.155 0.000 0.942 139 N CB 1.798 40.379 38.487 0.157 0.000 1.136 139 N HN 0.485 nan 8.380 nan 0.000 0.481 140 L N 4.160 125.480 121.223 0.160 0.000 2.276 140 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 140 L C -1.290 175.624 176.870 0.074 0.000 1.024 140 L CA -0.350 54.557 54.840 0.111 0.000 0.826 140 L CB 0.397 42.532 42.059 0.128 0.000 1.211 140 L HN 0.499 nan 8.230 nan 0.000 0.422 141 I N 6.477 127.049 120.570 0.004 0.000 2.330 141 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 141 I C -0.409 175.626 176.117 -0.137 0.000 1.001 141 I CA -0.349 60.939 61.300 -0.020 0.000 1.193 141 I CB 1.327 39.297 38.000 -0.049 0.000 1.345 141 I HN 0.474 nan 8.210 nan 0.000 0.461 142 I N 5.765 126.248 120.570 -0.145 0.000 2.312 142 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 142 I C 0.995 176.982 176.117 -0.218 0.000 1.008 142 I CA -0.186 60.968 61.300 -0.244 0.000 1.226 142 I CB 1.195 39.030 38.000 -0.275 0.000 1.371 142 I HN 0.635 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.590 108.800 -0.350 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 44.942 45.100 -0.263 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925