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 1y2w_1_A 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 -0.243 0.000 1.109 2 T CA 0.000 62.013 62.100 -0.146 0.000 1.349 2 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 3 Y N 1.792 122.081 120.300 -0.018 0.000 2.420 3 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 3 Y C 1.154 177.030 175.900 -0.041 0.000 1.094 3 Y CA -0.655 57.434 58.100 -0.019 0.000 1.126 3 Y CB 1.875 40.323 38.460 -0.020 0.000 1.217 3 Y HN 0.694 nan 8.280 nan 0.000 0.462 4 T N 0.595 115.232 114.554 0.138 0.000 2.887 4 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 4 T C -0.905 173.827 174.700 0.052 0.000 1.021 4 T CA -0.743 61.384 62.100 0.045 0.000 1.000 4 T CB 1.153 70.030 68.868 0.014 0.000 1.034 4 T HN 0.485 nan 8.240 nan 0.000 0.467 5 I N 2.389 122.942 120.570 -0.028 0.000 2.439 5 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 5 I C -0.207 175.865 176.117 -0.075 0.000 1.023 5 I CA -0.767 60.522 61.300 -0.017 0.000 1.100 5 I CB 2.002 39.984 38.000 -0.030 0.000 1.238 5 I HN 0.649 nan 8.210 nan 0.000 0.445 6 S N 7.104 122.792 115.700 -0.020 0.000 2.442 6 S HA 0.627 5.097 4.470 -0.000 0.000 0.297 6 S C -0.297 174.284 174.600 -0.031 0.000 1.131 6 S CA -0.429 57.767 58.200 -0.007 0.000 1.092 6 S CB 1.083 64.294 63.200 0.019 0.000 0.998 6 S HN 0.342 nan 8.310 nan 0.000 0.478 7 I N 3.333 123.897 120.570 -0.011 0.000 2.406 7 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 7 I C 0.086 176.241 176.117 0.064 0.000 0.999 7 I CA -0.499 60.780 61.300 -0.035 0.000 1.124 7 I CB 1.432 39.326 38.000 -0.177 0.000 1.289 7 I HN 0.351 nan 8.210 nan 0.000 0.441 8 R N 5.007 125.530 120.500 0.038 0.000 2.294 8 R HA 0.622 4.962 4.340 -0.000 0.000 0.319 8 R C -1.102 175.133 176.300 -0.107 0.000 0.984 8 R CA -0.746 55.324 56.100 -0.049 0.000 0.861 8 R CB 1.831 32.106 30.300 -0.041 0.000 1.104 8 R HN 0.323 nan 8.270 nan 0.000 0.451 9 V N 4.652 124.458 119.914 -0.179 0.000 2.407 9 V HA 0.262 4.382 4.120 -0.000 0.000 0.278 9 V C -0.807 175.071 176.094 -0.360 0.000 1.037 9 V CA -0.566 61.641 62.300 -0.156 0.000 0.900 9 V CB 0.664 32.462 31.823 -0.041 0.000 0.983 9 V HN 0.603 nan 8.190 nan 0.000 0.459 10 Y N 3.099 123.378 120.300 -0.035 0.000 2.328 10 Y HA 0.480 5.030 4.550 0.000 0.000 0.333 10 Y C 0.311 176.180 175.900 -0.051 0.000 0.958 10 Y CA -0.421 57.664 58.100 -0.026 0.000 1.167 10 Y CB 1.563 40.006 38.460 -0.027 0.000 1.151 10 Y HN 0.528 nan 8.280 nan 0.000 0.470 11 Q N 1.903 121.764 119.800 0.101 0.000 2.400 11 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 11 Q C 0.580 176.643 176.000 0.104 0.000 1.008 11 Q CA -0.248 55.600 55.803 0.076 0.000 0.841 11 Q CB 1.093 29.890 28.738 0.098 0.000 1.220 11 Q HN 0.941 nan 8.270 nan 0.000 0.474 12 T N -1.492 113.100 114.554 0.063 0.000 3.067 12 T HA 0.024 4.374 4.350 -0.000 0.000 0.257 12 T C 0.768 175.498 174.700 0.050 0.000 1.105 12 T CA 0.534 62.664 62.100 0.050 0.000 1.104 12 T CB 0.132 69.000 68.868 -0.000 0.000 0.925 12 T HN 0.540 nan 8.240 nan 0.000 0.498 13 T N -0.029 114.566 114.554 0.067 0.000 2.848 13 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 13 T C -2.360 172.412 174.700 0.120 0.000 0.995 13 T CA -1.742 60.403 62.100 0.074 0.000 0.970 13 T CB 2.197 71.094 68.868 0.049 0.000 0.976 13 T HN -0.150 nan 8.240 nan 0.000 0.441 14 P HA 0.110 nan 4.420 nan 0.000 0.242 14 P C -0.082 177.289 177.300 0.119 0.000 1.197 14 P CA 0.064 63.237 63.100 0.121 0.000 0.765 14 P CB 0.072 31.820 31.700 0.081 0.000 0.936 15 K N 1.138 121.604 120.400 0.109 0.000 2.292 15 K HA 0.475 4.795 4.320 -0.000 0.000 0.290 15 K C 0.760 177.442 176.600 0.137 0.000 1.083 15 K CA 0.490 56.836 56.287 0.098 0.000 0.918 15 K CB -0.076 32.467 32.500 0.072 0.000 1.089 15 K HN 0.207 nan 8.250 nan 0.000 0.473 16 G N 2.373 111.247 108.800 0.123 0.000 2.746 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.685 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.685 16 G C -1.556 173.483 174.900 0.232 0.000 1.350 16 G CA -0.930 44.236 45.100 0.110 0.000 0.837 16 G HN 0.419 nan 8.290 nan 0.000 0.564 17 F N 0.549 120.473 119.950 -0.043 0.000 2.730 17 F HA 0.690 5.217 4.527 -0.000 0.000 0.335 17 F C -0.744 175.049 175.800 -0.012 0.000 1.212 17 F CA -1.621 56.409 58.000 0.050 0.000 1.016 17 F CB 0.923 39.950 39.000 0.045 0.000 1.290 17 F HN 0.452 nan 8.300 nan 0.000 0.495 18 F N 5.936 125.658 119.950 -0.380 0.000 2.420 18 F HA 0.525 5.051 4.527 -0.000 0.000 0.352 18 F C 0.487 176.010 175.800 -0.461 0.000 1.108 18 F CA -0.316 57.543 58.000 -0.235 0.000 1.162 18 F CB 0.941 39.946 39.000 0.008 0.000 1.118 18 F HN 0.457 nan 8.300 nan 0.000 0.510 19 R N 4.398 124.867 120.500 -0.051 0.000 2.740 19 R HA 0.618 4.958 4.340 -0.000 0.000 0.282 19 R C -3.243 173.016 176.300 -0.067 0.000 0.969 19 R CA -2.211 53.876 56.100 -0.022 0.000 0.918 19 R CB 1.751 32.066 30.300 0.025 0.000 1.175 19 R HN 0.218 nan 8.270 nan 0.000 0.464 20 P HA -0.015 nan 4.420 nan 0.000 0.271 20 P C 0.467 177.488 177.300 -0.466 0.000 1.216 20 P CA -0.289 62.320 63.100 -0.819 0.000 0.771 20 P CB 1.417 32.778 31.700 -0.566 0.000 0.864 21 V N -0.630 118.974 119.914 -0.517 0.000 3.426 21 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 21 V C 0.263 176.190 176.094 -0.277 0.000 1.544 21 V CA 0.246 62.364 62.300 -0.303 0.000 1.017 21 V CB -0.088 31.600 31.823 -0.225 0.000 0.821 21 V HN 0.532 nan 8.190 nan 0.000 0.432 22 E N 1.424 121.400 120.200 -0.373 0.000 2.400 22 E HA 0.528 4.878 4.350 -0.000 0.000 0.285 22 E C -1.499 174.864 176.600 -0.395 0.000 1.005 22 E CA -0.641 55.584 56.400 -0.292 0.000 0.816 22 E CB 2.104 31.677 29.700 -0.213 0.000 1.220 22 E HN 0.584 nan 8.360 nan 0.000 0.426 23 R N 1.073 121.376 120.500 -0.329 0.000 2.515 23 R HA 0.545 4.885 4.340 -0.000 0.000 0.291 23 R C -1.221 175.014 176.300 -0.107 0.000 1.046 23 R CA -0.752 55.059 56.100 -0.483 0.000 0.914 23 R CB 1.697 31.465 30.300 -0.887 0.000 1.191 23 R HN 0.463 nan 8.270 nan 0.000 0.435 24 T N -0.259 114.363 114.554 0.114 0.000 2.924 24 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 24 T C -0.566 174.417 174.700 0.472 0.000 1.045 24 T CA -1.005 61.259 62.100 0.274 0.000 1.015 24 T CB 1.857 70.841 68.868 0.194 0.000 1.103 24 T HN 0.576 nan 8.240 nan 0.000 0.496 25 N N 1.067 119.963 118.700 0.327 0.000 2.346 25 N HA 0.184 4.924 4.740 -0.000 0.000 0.289 25 N C -1.062 174.603 175.510 0.258 0.000 1.027 25 N CA -0.518 52.686 53.050 0.256 0.000 0.864 25 N CB 2.277 40.846 38.487 0.137 0.000 1.370 25 N HN 0.746 nan 8.380 nan 0.000 0.481 26 W N 3.298 124.626 121.300 0.047 0.000 2.150 26 W HA 0.058 4.718 4.660 -0.000 0.000 0.341 26 W C 1.158 177.621 176.519 -0.094 0.000 1.276 26 W CA -0.246 57.062 57.345 -0.062 0.000 1.238 26 W CB 1.008 30.393 29.460 -0.125 0.000 1.128 26 W HN 0.609 nan 8.180 nan 0.000 0.581 27 K N 2.956 122.634 120.400 -1.203 0.000 2.400 27 K HA -0.015 4.304 4.320 -0.000 0.000 0.194 27 K C 0.324 176.627 176.600 -0.495 0.000 1.033 27 K CA 0.293 56.104 56.287 -0.792 0.000 1.021 27 K CB -0.212 31.795 32.500 -0.821 0.000 0.808 27 K HN 0.418 nan 8.250 nan 0.000 0.505 28 Y N 1.064 120.882 120.300 -0.802 0.000 2.385 28 Y HA 0.123 4.673 4.550 -0.000 0.000 0.346 28 Y C 1.138 176.951 175.900 -0.146 0.000 1.270 28 Y CA -0.413 57.484 58.100 -0.339 0.000 1.472 28 Y CB 0.512 38.887 38.460 -0.142 0.000 1.354 28 Y HN 0.266 nan 8.280 nan 0.000 0.611 29 A N 2.334 125.200 122.820 0.077 0.000 2.687 29 A HA -0.321 3.999 4.320 -0.000 0.000 0.299 29 A C 0.526 178.123 177.584 0.020 0.000 1.497 29 A CA 0.788 52.853 52.037 0.047 0.000 0.751 29 A CB -2.153 16.901 19.000 0.090 0.000 1.048 29 A HN 0.984 nan 8.150 nan 0.000 0.464 30 N N -3.112 115.581 118.700 -0.012 0.000 2.800 30 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 30 N C 1.407 176.899 175.510 -0.030 0.000 1.078 30 N CA 2.155 55.191 53.050 -0.023 0.000 0.804 30 N CB -1.678 36.802 38.487 -0.012 0.000 1.135 30 N HN 2.690 nan 8.380 nan 0.000 0.565 31 G N -1.004 107.770 108.800 -0.043 0.000 2.598 31 G HA2 0.274 4.234 3.960 -0.000 0.000 0.244 31 G HA3 0.274 4.234 3.960 -0.000 0.000 0.244 31 G C 0.110 174.995 174.900 -0.026 0.000 1.302 31 G CA 0.275 45.343 45.100 -0.052 0.000 0.903 31 G HN 1.330 nan 8.290 nan 0.000 0.575 32 G N -2.715 106.065 108.800 -0.033 0.000 2.495 32 G HA2 0.945 4.905 3.960 -0.000 0.000 0.294 32 G HA3 0.945 4.905 3.960 -0.000 0.000 0.294 32 G C -0.540 174.319 174.900 -0.069 0.000 1.397 32 G CA 0.879 45.940 45.100 -0.064 0.000 0.790 32 G HN 2.453 nan 8.290 nan 0.000 0.486 33 T N -3.003 111.474 114.554 -0.128 0.000 2.883 33 T HA 0.689 5.039 4.350 -0.000 0.000 0.296 33 T C -1.690 172.898 174.700 -0.186 0.000 1.117 33 T CA -0.712 61.346 62.100 -0.070 0.000 1.006 33 T CB 2.181 71.041 68.868 -0.014 0.000 1.191 33 T HN 0.585 nan 8.240 nan 0.000 0.508 34 W N 0.742 122.063 121.300 0.035 0.000 2.529 34 W HA 0.608 5.268 4.660 -0.000 0.000 0.321 34 W C -0.434 176.108 176.519 0.039 0.000 1.047 34 W CA -0.305 57.066 57.345 0.045 0.000 1.216 34 W CB 1.659 31.152 29.460 0.056 0.000 1.357 34 W HN 0.626 nan 8.180 nan 0.000 0.489 35 D N 1.927 122.504 120.400 0.295 0.000 2.527 35 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 35 D C -1.031 175.357 176.300 0.147 0.000 1.063 35 D CA -0.707 53.393 54.000 0.167 0.000 0.880 35 D CB 2.280 43.127 40.800 0.080 0.000 1.457 35 D HN 0.357 nan 8.370 nan 0.000 0.475 36 E N 0.626 120.854 120.200 0.047 0.000 2.146 36 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 36 E C -0.910 175.660 176.600 -0.050 0.000 0.989 36 E CA -0.593 55.768 56.400 -0.066 0.000 0.799 36 E CB 1.908 31.535 29.700 -0.121 0.000 1.088 36 E HN 0.025 nan 8.360 nan 0.000 0.397 37 V N 4.663 124.539 119.914 -0.063 0.000 2.488 37 V HA 0.253 4.373 4.120 -0.000 0.000 0.293 37 V C 0.109 176.171 176.094 -0.053 0.000 1.027 37 V CA -0.806 61.470 62.300 -0.039 0.000 0.862 37 V CB 1.250 33.065 31.823 -0.013 0.000 1.008 37 V HN 0.803 nan 8.190 nan 0.000 0.428 38 R N 3.305 123.776 120.500 -0.048 0.000 3.416 38 R HA -0.231 4.109 4.340 -0.000 0.000 0.263 38 R C 1.217 177.479 176.300 -0.064 0.000 1.053 38 R CA 0.784 56.858 56.100 -0.043 0.000 0.705 38 R CB -1.532 28.753 30.300 -0.024 0.000 1.124 38 R HN 1.657 nan 8.270 nan 0.000 0.444 39 G N -0.944 107.796 108.800 -0.100 0.000 2.176 39 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 39 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 39 G C -0.055 174.730 174.900 -0.192 0.000 0.979 39 G CA 0.612 45.631 45.100 -0.134 0.000 0.641 39 G HN 0.505 nan 8.290 nan 0.000 0.530 40 E N -0.848 119.247 120.200 -0.175 0.000 2.221 40 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 40 E C -0.997 175.487 176.600 -0.193 0.000 0.933 40 E CA -1.027 55.290 56.400 -0.138 0.000 0.809 40 E CB 1.187 30.865 29.700 -0.036 0.000 1.190 40 E HN 0.247 nan 8.360 nan 0.000 0.406 41 Y N 0.496 120.830 120.300 0.056 0.000 2.350 41 Y HA 0.260 4.810 4.550 -0.000 0.000 0.340 41 Y C -0.150 175.877 175.900 0.210 0.000 1.006 41 Y CA -0.655 57.540 58.100 0.158 0.000 1.166 41 Y CB 0.995 39.531 38.460 0.127 0.000 1.168 41 Y HN 0.139 nan 8.280 nan 0.000 0.502 42 V N 5.960 126.072 119.914 0.330 0.000 2.357 42 V HA 0.229 4.349 4.120 -0.000 0.000 0.284 42 V C -0.609 175.444 176.094 -0.069 0.000 1.018 42 V CA -0.814 61.551 62.300 0.108 0.000 0.841 42 V CB 1.350 33.198 31.823 0.042 0.000 0.991 42 V HN 0.512 nan 8.190 nan 0.000 0.437 43 L N 5.763 126.728 121.223 -0.431 0.000 2.260 43 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 43 L C 0.244 176.872 176.870 -0.403 0.000 1.057 43 L CA 0.858 55.169 54.840 -0.882 0.000 0.811 43 L CB 1.286 42.552 42.059 -1.321 0.000 1.184 43 L HN 0.679 nan 8.230 nan 0.000 0.429 44 T N 6.729 121.098 114.554 -0.308 0.000 2.794 44 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 44 T C -0.210 174.420 174.700 -0.116 0.000 0.987 44 T CA -0.326 61.689 62.100 -0.141 0.000 0.993 44 T CB 1.061 69.879 68.868 -0.083 0.000 0.939 44 T HN 0.578 nan 8.240 nan 0.000 0.449 45 M N 1.374 120.959 119.600 -0.025 0.000 2.457 45 M HA 0.447 4.927 4.480 -0.000 0.000 0.300 45 M C 1.288 177.625 176.300 0.062 0.000 1.141 45 M CA -0.868 54.443 55.300 0.018 0.000 0.901 45 M CB 2.137 34.767 32.600 0.049 0.000 1.687 45 M HN 0.761 nan 8.290 nan 0.000 0.449 46 G N 0.860 109.685 108.800 0.042 0.000 2.848 46 G HA2 0.439 4.399 3.960 -0.000 0.000 0.208 46 G HA3 0.439 4.399 3.960 -0.000 0.000 0.208 46 G C 0.411 175.345 174.900 0.057 0.000 1.152 46 G CA 0.590 45.709 45.100 0.032 0.000 0.789 46 G HN 0.931 nan 8.290 nan 0.000 0.531 47 G N -1.264 107.613 108.800 0.128 0.000 2.321 47 G HA2 0.381 4.341 3.960 -0.000 0.000 0.296 47 G HA3 0.381 4.341 3.960 -0.000 0.000 0.296 47 G C -0.970 174.067 174.900 0.229 0.000 1.287 47 G CA 0.101 45.299 45.100 0.164 0.000 0.846 47 G HN 0.456 nan 8.290 nan 0.000 0.508 48 S N -0.860 114.895 115.700 0.092 0.000 2.548 48 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 48 S C 1.235 175.797 174.600 -0.064 0.000 1.315 48 S CA 1.382 59.479 58.200 -0.172 0.000 1.050 48 S CB 0.608 63.343 63.200 -0.776 0.000 0.918 48 S HN 2.593 nan 8.310 nan 0.000 0.497 49 G N 2.273 111.112 108.800 0.065 0.000 2.164 49 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.154 49 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.154 49 G C 0.126 175.307 174.900 0.468 0.000 1.014 49 G CA 0.134 45.390 45.100 0.260 0.000 0.683 49 G HN 1.025 nan 8.290 nan 0.000 0.500 50 T N -0.646 114.147 114.554 0.398 0.000 2.693 50 T HA 0.895 5.245 4.350 -0.000 0.000 0.278 50 T C -0.178 174.791 174.700 0.449 0.000 0.994 50 T CA 1.084 63.467 62.100 0.472 0.000 1.033 50 T CB 1.798 70.836 68.868 0.283 0.000 1.342 50 T HN 1.663 nan 8.240 nan 0.000 0.538 51 S N -1.156 114.784 115.700 0.401 0.000 2.636 51 S HA 0.801 5.271 4.470 -0.000 0.000 0.266 51 S C -0.634 174.097 174.600 0.218 0.000 1.147 51 S CA -0.391 57.953 58.200 0.241 0.000 0.815 51 S CB 1.120 64.517 63.200 0.328 0.000 1.119 51 S HN 1.304 nan 8.310 nan 0.000 0.470 52 G N -0.128 108.778 108.800 0.177 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 -1.422 173.818 174.900 0.568 0.000 1.398 52 G CA -0.647 44.687 45.100 0.391 0.000 0.920 52 G HN 0.849 nan 8.290 nan 0.000 0.492 53 S N -0.398 115.633 115.700 0.551 0.000 2.536 53 S HA 0.722 5.192 4.470 -0.000 0.000 0.298 53 S C -0.595 174.028 174.600 0.039 0.000 1.083 53 S CA -0.538 57.842 58.200 0.300 0.000 0.995 53 S CB 1.504 64.814 63.200 0.184 0.000 1.058 53 S HN 0.499 nan 8.310 nan 0.000 0.488 54 L N 2.266 123.458 121.223 -0.051 0.000 2.362 54 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 54 L C -0.051 176.654 176.870 -0.275 0.000 0.998 54 L CA -0.649 53.980 54.840 -0.352 0.000 0.820 54 L CB 1.768 43.609 42.059 -0.363 0.000 1.270 54 L HN 0.480 nan 8.230 nan 0.000 0.415 55 R N 2.149 122.374 120.500 -0.459 0.000 2.460 55 R HA 0.665 5.005 4.340 -0.000 0.000 0.303 55 R C -1.673 174.196 176.300 -0.718 0.000 0.968 55 R CA -0.388 55.440 56.100 -0.452 0.000 0.889 55 R CB 1.183 31.301 30.300 -0.304 0.000 1.123 55 R HN 0.350 nan 8.270 nan 0.000 0.455 56 F N 2.848 122.350 119.950 -0.746 0.000 2.532 56 F HA 0.490 5.017 4.527 0.000 0.000 0.321 56 F C -0.519 175.101 175.800 -0.299 0.000 1.089 56 F CA -0.766 56.900 58.000 -0.557 0.000 0.926 56 F CB 2.302 40.870 39.000 -0.720 0.000 1.168 56 F HN 0.083 nan 8.300 nan 0.000 0.459 57 V N 1.614 121.537 119.914 0.014 0.000 2.656 57 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 57 V C -0.659 175.335 176.094 -0.166 0.000 1.051 57 V CA -0.822 61.457 62.300 -0.036 0.000 0.893 57 V CB 2.058 33.834 31.823 -0.079 0.000 0.999 57 V HN 0.719 nan 8.190 nan 0.000 0.426 58 S N 2.085 117.524 115.700 -0.435 0.000 2.528 58 S HA 0.215 4.685 4.470 -0.000 0.000 0.303 58 S C 1.298 175.753 174.600 -0.242 0.000 1.123 58 S CA 0.015 57.885 58.200 -0.551 0.000 1.138 58 S CB 0.771 63.244 63.200 -1.212 0.000 0.984 58 S HN 0.998 nan 8.310 nan 0.000 0.474 59 S N 3.266 118.900 115.700 -0.111 0.000 2.423 59 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 59 S C 1.175 175.752 174.600 -0.038 0.000 1.014 59 S CA 0.981 59.149 58.200 -0.054 0.000 0.965 59 S CB -0.416 62.772 63.200 -0.019 0.000 0.785 59 S HN 0.678 nan 8.310 nan 0.000 0.495 60 D N 2.212 122.592 120.400 -0.033 0.000 2.149 60 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 60 D C 1.890 178.177 176.300 -0.022 0.000 0.990 60 D CA 2.025 56.017 54.000 -0.014 0.000 0.839 60 D CB -0.321 40.485 40.800 0.010 0.000 0.948 60 D HN 0.767 nan 8.370 nan 0.000 0.460 61 T N -3.645 110.878 114.554 -0.052 0.000 3.091 61 T HA 0.146 4.496 4.350 -0.000 0.000 0.277 61 T C 0.175 174.866 174.700 -0.015 0.000 0.996 61 T CA 0.034 62.118 62.100 -0.026 0.000 0.897 61 T CB 0.517 69.374 68.868 -0.019 0.000 1.109 61 T HN -0.150 nan 8.240 nan 0.000 0.534 62 D N 1.409 121.791 120.400 -0.030 0.000 2.689 62 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 62 D C -0.432 175.883 176.300 0.025 0.000 1.148 62 D CA 0.910 54.906 54.000 -0.007 0.000 0.656 62 D CB -1.209 39.596 40.800 0.009 0.000 1.050 62 D HN 0.790 nan 8.370 nan 0.000 0.426 63 E N -0.525 119.676 120.200 0.002 0.000 2.277 63 E HA 0.756 5.106 4.350 -0.000 0.000 0.266 63 E C -0.312 176.388 176.600 0.167 0.000 0.901 63 E CA -0.685 55.800 56.400 0.141 0.000 0.782 63 E CB 1.899 31.762 29.700 0.271 0.000 1.228 63 E HN 0.253 nan 8.360 nan 0.000 0.424 64 S N 0.694 116.588 115.700 0.323 0.000 2.595 64 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 64 S C -1.312 173.401 174.600 0.189 0.000 1.145 64 S CA -1.084 57.257 58.200 0.236 0.000 0.825 64 S CB 0.900 64.131 63.200 0.052 0.000 1.107 64 S HN 0.558 nan 8.310 nan 0.000 0.461 65 F N -1.447 118.445 119.950 -0.096 0.000 2.693 65 F HA 0.847 5.375 4.527 0.000 0.000 0.309 65 F C -2.079 173.649 175.800 -0.121 0.000 1.129 65 F CA -1.237 56.608 58.000 -0.259 0.000 0.948 65 F CB 0.975 39.511 39.000 -0.773 0.000 1.315 65 F HN 0.500 nan 8.300 nan 0.000 0.447 66 V N 2.143 122.101 119.914 0.073 0.000 2.448 66 V HA 0.822 4.942 4.120 -0.000 0.000 0.295 66 V C -0.216 175.986 176.094 0.180 0.000 1.025 66 V CA -0.545 61.782 62.300 0.046 0.000 0.859 66 V CB 1.163 33.009 31.823 0.039 0.000 0.988 66 V HN 1.159 nan 8.190 nan 0.000 0.431 67 A N 3.594 126.522 122.820 0.180 0.000 2.288 67 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 67 A C 0.019 177.507 177.584 -0.161 0.000 1.217 67 A CA -0.392 51.660 52.037 0.025 0.000 0.840 67 A CB 0.914 20.025 19.000 0.184 0.000 1.179 67 A HN 0.722 nan 8.150 nan 0.000 0.504 68 T N 2.277 116.544 114.554 -0.480 0.000 2.841 68 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 68 T C -1.098 172.999 174.700 -1.005 0.000 1.000 68 T CA 0.044 61.848 62.100 -0.493 0.000 0.977 68 T CB 0.512 69.115 68.868 -0.441 0.000 0.979 68 T HN 0.366 nan 8.240 nan 0.000 0.446 69 F N 0.818 120.486 119.950 -0.469 0.000 2.556 69 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 69 F C 0.671 176.017 175.800 -0.757 0.000 1.106 69 F CA -0.648 57.025 58.000 -0.544 0.000 0.911 69 F CB 2.408 41.312 39.000 -0.160 0.000 1.190 69 F HN 0.859 nan 8.300 nan 0.000 0.448 70 G N 0.397 108.664 108.800 -0.888 0.000 2.554 70 G HA2 0.602 4.562 3.960 -0.000 0.000 0.306 70 G HA3 0.602 4.562 3.960 -0.000 0.000 0.306 70 G C -2.400 172.283 174.900 -0.361 0.000 1.320 70 G CA -0.762 43.979 45.100 -0.599 0.000 0.800 70 G HN 0.482 nan 8.290 nan 0.000 0.481 71 V N 0.531 120.439 119.914 -0.009 0.000 2.531 71 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 71 V C -1.050 175.204 176.094 0.265 0.000 1.034 71 V CA -0.651 61.636 62.300 -0.020 0.000 0.865 71 V CB 1.504 32.967 31.823 -0.599 0.000 0.995 71 V HN 0.969 nan 8.190 nan 0.000 0.424 72 H N 4.918 124.113 119.070 0.208 0.000 2.589 72 H HA 0.468 5.024 4.556 -0.000 0.000 0.335 72 H C 0.412 175.763 175.328 0.038 0.000 1.019 72 H CA -0.352 55.749 56.048 0.089 0.000 1.213 72 H CB 0.831 30.553 29.762 -0.067 0.000 1.472 72 H HN 0.613 nan 8.280 nan 0.000 0.508 73 N N 4.542 122.960 118.700 -0.470 0.000 2.714 73 N HA -0.267 4.473 4.740 -0.000 0.000 0.252 73 N C -0.754 174.831 175.510 0.124 0.000 1.014 73 N CA 1.527 54.454 53.050 -0.204 0.000 0.735 73 N CB -1.507 36.789 38.487 -0.319 0.000 0.924 73 N HN 0.838 nan 8.380 nan 0.000 0.540 74 Y N -3.823 116.461 120.300 -0.027 0.000 4.668 74 Y HA -0.343 4.207 4.550 -0.000 0.000 0.234 74 Y C 0.518 176.423 175.900 0.009 0.000 1.056 74 Y CA 1.287 59.412 58.100 0.041 0.000 2.025 74 Y CB -1.629 36.882 38.460 0.085 0.000 1.613 74 Y HN 0.278 nan 8.280 nan 0.000 0.653 75 K N 1.163 121.602 120.400 0.064 0.000 2.378 75 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 75 K C 0.007 176.608 176.600 0.002 0.000 0.931 75 K CA -1.277 55.032 56.287 0.037 0.000 0.794 75 K CB 1.559 34.101 32.500 0.070 0.000 1.181 75 K HN 0.062 nan 8.250 nan 0.000 0.425 76 R N 3.411 123.839 120.500 -0.121 0.000 2.679 76 R HA 0.183 4.523 4.340 -0.000 0.000 0.268 76 R C -0.731 175.544 176.300 -0.041 0.000 1.044 76 R CA 0.079 56.043 56.100 -0.226 0.000 1.105 76 R CB 0.357 30.282 30.300 -0.625 0.000 0.989 76 R HN 0.769 nan 8.270 nan 0.000 0.447 77 W N 1.551 122.782 121.300 -0.116 0.000 3.029 77 W HA 0.592 5.252 4.660 -0.000 0.000 0.339 77 W C -1.547 175.014 176.519 0.069 0.000 1.198 77 W CA -1.237 56.080 57.345 -0.047 0.000 1.148 77 W CB 0.670 30.074 29.460 -0.093 0.000 1.451 77 W HN 0.910 nan 8.180 nan 0.000 0.564 78 C N 0.734 120.150 119.300 0.193 0.000 3.285 78 C HA 0.786 5.246 4.460 -0.000 0.000 0.325 78 C C -1.443 173.504 174.990 -0.072 0.000 1.304 78 C CA -0.409 58.515 59.018 -0.155 0.000 1.319 78 C CB 1.607 29.324 27.740 -0.039 0.000 1.640 78 C HN 0.814 nan 8.230 nan 0.000 0.477 79 D N -0.327 119.913 120.400 -0.266 0.000 2.623 79 D HA 0.743 5.383 4.640 -0.000 0.000 0.241 79 D C -1.507 174.737 176.300 -0.093 0.000 1.241 79 D CA -0.350 53.522 54.000 -0.213 0.000 0.788 79 D CB 1.784 42.568 40.800 -0.026 0.000 1.413 79 D HN 0.776 nan 8.370 nan 0.000 0.429 80 I N 1.447 122.076 120.570 0.099 0.000 2.498 80 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 80 I C -0.717 175.515 176.117 0.191 0.000 1.032 80 I CA -1.059 60.334 61.300 0.154 0.000 1.073 80 I CB 2.149 40.233 38.000 0.140 0.000 1.251 80 I HN 0.086 nan 8.210 nan 0.000 0.426 81 V N 4.426 124.429 119.914 0.148 0.000 2.495 81 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 81 V C -0.044 176.110 176.094 0.099 0.000 1.031 81 V CA -0.296 62.074 62.300 0.118 0.000 0.871 81 V CB 1.837 33.710 31.823 0.083 0.000 0.988 81 V HN 0.869 nan 8.190 nan 0.000 0.432 82 T N 2.078 116.692 114.554 0.100 0.000 2.645 82 T HA 0.406 4.755 4.350 -0.000 0.000 0.273 82 T C -0.067 174.696 174.700 0.105 0.000 0.960 82 T CA -0.349 61.816 62.100 0.107 0.000 1.051 82 T CB 1.044 70.001 68.868 0.148 0.000 1.366 82 T HN 0.755 nan 8.240 nan 0.000 0.536 83 N N 0.955 119.731 118.700 0.126 0.000 2.727 83 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 83 N C -0.498 175.050 175.510 0.063 0.000 1.048 83 N CA 0.468 53.575 53.050 0.095 0.000 0.714 83 N CB -1.776 36.759 38.487 0.080 0.000 0.959 83 N HN 0.551 nan 8.380 nan 0.000 0.544 84 L N 0.402 121.661 121.223 0.060 0.000 2.453 84 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 84 L C 1.698 178.582 176.870 0.023 0.000 1.182 84 L CA -0.128 54.732 54.840 0.033 0.000 0.858 84 L CB 0.361 42.434 42.059 0.022 0.000 1.120 84 L HN 0.224 nan 8.230 nan 0.000 0.474 85 T N -1.208 113.353 114.554 0.011 0.000 2.788 85 T HA 0.093 4.442 4.350 -0.000 0.000 0.287 85 T C 0.889 175.590 174.700 0.000 0.000 1.007 85 T CA -0.479 61.625 62.100 0.006 0.000 1.005 85 T CB 0.519 69.388 68.868 0.000 0.000 1.012 85 T HN 0.607 nan 8.240 nan 0.000 0.530 86 N N 0.119 118.818 118.700 -0.001 0.000 2.453 86 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 86 N C 1.271 176.775 175.510 -0.010 0.000 1.041 86 N CA 0.615 53.661 53.050 -0.006 0.000 0.900 86 N CB -0.051 38.433 38.487 -0.005 0.000 0.961 86 N HN 0.652 nan 8.380 nan 0.000 0.443 87 E N 0.512 120.707 120.200 -0.008 0.000 2.442 87 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 87 E C 0.036 176.629 176.600 -0.012 0.000 1.030 87 E CA 0.372 56.766 56.400 -0.009 0.000 0.869 87 E CB 0.245 29.940 29.700 -0.008 0.000 0.857 87 E HN 0.325 nan 8.360 nan 0.000 0.505 88 Q N 1.447 121.239 119.800 -0.013 0.000 3.150 88 Q HA 0.112 4.452 4.340 -0.000 0.000 0.297 88 Q C -0.327 175.662 176.000 -0.019 0.000 1.382 88 Q CA -0.238 55.555 55.803 -0.016 0.000 1.059 88 Q CB 0.144 28.874 28.738 -0.014 0.000 1.559 88 Q HN 0.200 nan 8.270 nan 0.000 0.548 89 T N -3.234 111.308 114.554 -0.019 0.000 2.726 89 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 89 T C 1.382 176.072 174.700 -0.016 0.000 1.013 89 T CA -0.129 61.954 62.100 -0.028 0.000 0.996 89 T CB 1.214 70.068 68.868 -0.024 0.000 1.016 89 T HN 0.351 nan 8.240 nan 0.000 0.529 90 A N 0.442 123.244 122.820 -0.028 0.000 1.972 90 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 90 A C 2.242 179.857 177.584 0.052 0.000 1.169 90 A CA 1.464 53.503 52.037 0.003 0.000 0.635 90 A CB -1.101 17.874 19.000 -0.041 0.000 0.810 90 A HN 0.938 nan 8.150 nan 0.000 0.446 91 L N -0.246 121.002 121.223 0.042 0.000 2.043 91 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 91 L C 2.334 179.247 176.870 0.073 0.000 1.075 91 L CA 1.910 56.795 54.840 0.075 0.000 0.752 91 L CB -0.238 41.854 42.059 0.055 0.000 0.891 91 L HN 0.209 nan 8.230 nan 0.000 0.432 92 V N 0.095 120.031 119.914 0.036 0.000 2.270 92 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 92 V C 2.472 178.561 176.094 -0.008 0.000 1.043 92 V CA 1.707 64.014 62.300 0.012 0.000 1.014 92 V CB -0.464 31.356 31.823 -0.006 0.000 0.645 92 V HN 0.354 nan 8.190 nan 0.000 0.447 93 I N 0.547 121.120 120.570 0.005 0.000 2.179 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 93 I C 2.338 178.503 176.117 0.079 0.000 1.088 93 I CA 1.895 63.192 61.300 -0.005 0.000 1.357 93 I CB -1.708 36.323 38.000 0.051 0.000 1.051 93 I HN 0.493 nan 8.210 nan 0.000 0.409 94 N N 0.477 119.287 118.700 0.183 0.000 2.094 94 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 94 N C 1.836 177.420 175.510 0.124 0.000 1.023 94 N CA 1.260 54.479 53.050 0.282 0.000 0.857 94 N CB 0.084 38.728 38.487 0.261 0.000 1.013 94 N HN 0.462 nan 8.380 nan 0.000 0.426 95 Q N 0.009 119.777 119.800 -0.055 0.000 2.230 95 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 95 Q C 1.353 177.164 176.000 -0.316 0.000 0.963 95 Q CA 0.835 56.428 55.803 -0.349 0.000 0.866 95 Q CB 0.100 28.771 28.738 -0.112 0.000 0.931 95 Q HN 0.500 nan 8.270 nan 0.000 0.452 96 E N -0.098 119.946 120.200 -0.260 0.000 2.338 96 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 96 E C 0.733 177.030 176.600 -0.505 0.000 1.007 96 E CA 0.564 56.752 56.400 -0.353 0.000 0.849 96 E CB 0.055 29.527 29.700 -0.380 0.000 0.774 96 E HN 0.469 nan 8.360 nan 0.000 0.506 97 Y N -0.996 119.058 120.300 -0.411 0.000 2.619 97 Y HA -0.088 4.462 4.550 -0.000 0.000 0.308 97 Y C 0.073 175.282 175.900 -1.152 0.000 1.192 97 Y CA 0.427 58.085 58.100 -0.736 0.000 1.319 97 Y CB 0.094 38.112 38.460 -0.737 0.000 1.030 97 Y HN 0.058 nan 8.280 nan 0.000 0.517 98 Y N -0.952 119.146 120.300 -0.337 0.000 2.473 98 Y HA 0.559 5.109 4.550 -0.000 0.000 0.345 98 Y C 0.907 176.724 175.900 -0.138 0.000 0.932 98 Y CA -0.380 57.569 58.100 -0.252 0.000 1.124 98 Y CB 1.200 39.395 38.460 -0.443 0.000 1.162 98 Y HN 0.038 nan 8.280 nan 0.000 0.629 99 G N -0.985 107.770 108.800 -0.076 0.000 3.609 99 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.219 99 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.219 99 G C -0.742 174.102 174.900 -0.093 0.000 0.951 99 G CA -0.453 44.622 45.100 -0.042 0.000 0.867 99 G HN 0.034 nan 8.290 nan 0.000 0.478 100 V N 3.060 122.877 119.914 -0.163 0.000 2.385 100 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 100 V C -0.722 175.263 176.094 -0.181 0.000 1.043 100 V CA -0.911 61.288 62.300 -0.169 0.000 0.906 100 V CB 1.534 33.228 31.823 -0.214 0.000 0.995 100 V HN 0.039 nan 8.190 nan 0.000 0.467 101 P HA -0.216 nan 4.420 nan 0.000 0.216 101 P C 1.714 178.926 177.300 -0.147 0.000 1.157 101 P CA 1.647 64.672 63.100 -0.125 0.000 0.880 101 P CB 0.076 31.723 31.700 -0.087 0.000 0.791 102 I N -3.445 117.039 120.570 -0.143 0.000 2.315 102 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 102 I C 2.199 178.205 176.117 -0.186 0.000 1.117 102 I CA 1.504 62.721 61.300 -0.139 0.000 1.404 102 I CB -0.603 37.331 38.000 -0.110 0.000 1.071 102 I HN -0.209 nan 8.210 nan 0.000 0.419 103 R N 1.210 121.548 120.500 -0.270 0.000 2.073 103 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 103 R C 1.879 178.007 176.300 -0.286 0.000 1.120 103 R CA 1.567 57.440 56.100 -0.379 0.000 0.967 103 R CB -0.728 29.104 30.300 -0.780 0.000 0.862 103 R HN 0.419 nan 8.270 nan 0.000 0.436 104 D N 1.086 121.291 120.400 -0.324 0.000 2.133 104 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 104 D C 1.913 177.994 176.300 -0.366 0.000 1.001 104 D CA 1.415 55.198 54.000 -0.363 0.000 0.844 104 D CB -0.201 40.442 40.800 -0.261 0.000 0.944 104 D HN 0.091 nan 8.370 nan 0.000 0.447 105 Q N 0.600 120.245 119.800 -0.258 0.000 2.096 105 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 105 Q C 1.936 177.790 176.000 -0.244 0.000 0.982 105 Q CA 2.037 57.710 55.803 -0.217 0.000 0.850 105 Q CB -0.573 28.079 28.738 -0.143 0.000 0.901 105 Q HN 0.220 nan 8.270 nan 0.000 0.422 106 A N 0.670 123.351 122.820 -0.230 0.000 1.883 106 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 106 A C 2.177 179.555 177.584 -0.343 0.000 1.186 106 A CA 1.888 53.793 52.037 -0.221 0.000 0.624 106 A CB -0.753 18.178 19.000 -0.116 0.000 0.822 106 A HN 0.468 nan 8.150 nan 0.000 0.444 107 R N -0.132 119.952 120.500 -0.694 0.000 2.073 107 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 107 R C 1.948 177.695 176.300 -0.922 0.000 1.134 107 R CA 1.831 57.085 56.100 -1.411 0.000 0.952 107 R CB -0.360 28.735 30.300 -2.010 0.000 0.850 107 R HN 0.641 nan 8.270 nan 0.000 0.433 108 E N 0.100 119.866 120.200 -0.723 0.000 2.204 108 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 108 E C 1.546 178.022 176.600 -0.207 0.000 0.990 108 E CA 0.899 56.991 56.400 -0.513 0.000 0.821 108 E CB -0.025 29.464 29.700 -0.351 0.000 0.750 108 E HN 0.396 nan 8.360 nan 0.000 0.477 109 N N 0.943 119.536 118.700 -0.178 0.000 2.364 109 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 109 N C -0.185 175.330 175.510 0.009 0.000 1.022 109 N CA 0.610 53.624 53.050 -0.061 0.000 0.883 109 N CB 0.030 38.486 38.487 -0.052 0.000 0.965 109 N HN 0.174 nan 8.380 nan 0.000 0.438 110 Q N -0.267 119.552 119.800 0.032 0.000 2.435 110 Q HA -0.180 4.160 4.340 -0.000 0.000 0.312 110 Q C -0.851 175.211 176.000 0.104 0.000 1.333 110 Q CA 0.241 56.118 55.803 0.124 0.000 0.883 110 Q CB -1.851 26.955 28.738 0.114 0.000 1.170 110 Q HN 0.429 nan 8.270 nan 0.000 0.443 111 L N -0.000 121.303 121.223 0.133 0.000 2.397 111 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 111 L C 1.913 178.879 176.870 0.159 0.000 1.148 111 L CA 0.537 55.461 54.840 0.138 0.000 0.825 111 L CB 0.631 42.792 42.059 0.171 0.000 1.117 111 L HN 0.368 nan 8.230 nan 0.000 0.456 112 T N -2.946 111.697 114.554 0.148 0.000 3.081 112 T HA 0.066 4.416 4.350 -0.000 0.000 0.255 112 T C 0.511 175.421 174.700 0.349 0.000 1.113 112 T CA 0.279 62.507 62.100 0.213 0.000 1.082 112 T CB -0.023 68.920 68.868 0.125 0.000 0.939 112 T HN 0.619 nan 8.240 nan 0.000 0.506 113 S N -0.329 115.524 115.700 0.255 0.000 2.535 113 S HA 0.640 5.110 4.470 -0.000 0.000 0.272 113 S C -1.770 172.973 174.600 0.238 0.000 1.149 113 S CA -1.077 57.248 58.200 0.209 0.000 0.888 113 S CB 1.849 65.124 63.200 0.125 0.000 1.110 113 S HN 0.349 nan 8.310 nan 0.000 0.463 114 Y N 2.151 122.476 120.300 0.042 0.000 2.482 114 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 114 Y C -1.860 174.033 175.900 -0.011 0.000 1.091 114 Y CA -0.557 57.554 58.100 0.019 0.000 1.027 114 Y CB 1.705 40.179 38.460 0.025 0.000 1.306 114 Y HN 1.088 nan 8.280 nan 0.000 0.446 115 N N 3.763 121.974 118.700 -0.814 0.000 2.262 115 N HA 0.732 5.472 4.740 -0.000 0.000 0.295 115 N C -2.268 172.774 175.510 -0.778 0.000 1.161 115 N CA -0.789 51.894 53.050 -0.612 0.000 0.767 115 N CB 2.347 40.646 38.487 -0.313 0.000 1.499 115 N HN 0.589 nan 8.380 nan 0.000 0.476 116 V N -0.789 118.911 119.914 -0.356 0.000 3.048 116 V HA 0.872 4.992 4.120 -0.000 0.000 0.303 116 V C -1.307 174.774 176.094 -0.023 0.000 1.214 116 V CA -0.640 61.565 62.300 -0.158 0.000 0.984 116 V CB 1.773 33.603 31.823 0.013 0.000 1.054 116 V HN 1.229 nan 8.190 nan 0.000 0.430 117 A N 3.845 126.654 122.820 -0.019 0.000 2.337 117 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 117 A C -0.290 177.347 177.584 0.089 0.000 1.137 117 A CA -0.561 51.461 52.037 -0.025 0.000 0.807 117 A CB 1.100 20.047 19.000 -0.088 0.000 1.250 117 A HN 1.184 nan 8.150 nan 0.000 0.468 118 N N 0.597 119.384 118.700 0.144 0.000 2.379 118 N HA 0.419 5.159 4.740 -0.000 0.000 0.260 118 N C 0.849 176.414 175.510 0.093 0.000 1.254 118 N CA 0.059 53.219 53.050 0.183 0.000 0.958 118 N CB 0.538 39.214 38.487 0.315 0.000 1.208 118 N HN 0.581 nan 8.380 nan 0.000 0.532 119 A N -0.511 122.364 122.820 0.092 0.000 2.125 119 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 119 A C 1.541 179.153 177.584 0.048 0.000 1.156 119 A CA 1.019 53.091 52.037 0.058 0.000 0.671 119 A CB -0.607 18.427 19.000 0.056 0.000 0.794 119 A HN 0.716 nan 8.150 nan 0.000 0.459 120 K N -1.549 118.889 120.400 0.063 0.000 2.444 120 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 120 K C 1.064 177.676 176.600 0.020 0.000 1.024 120 K CA 0.479 56.795 56.287 0.049 0.000 1.077 120 K CB 0.056 32.602 32.500 0.076 0.000 0.833 120 K HN 0.615 nan 8.250 nan 0.000 0.517 121 G N 2.058 110.858 108.800 -0.000 0.000 2.176 121 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.232 121 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.232 121 G C -0.040 174.803 174.900 -0.096 0.000 0.986 121 G CA -0.255 44.822 45.100 -0.039 0.000 0.643 121 G HN 0.296 nan 8.290 nan 0.000 0.522 122 R N 0.609 121.032 120.500 -0.129 0.000 2.308 122 R HA 0.573 4.913 4.340 -0.000 0.000 0.305 122 R C 0.384 176.336 176.300 -0.579 0.000 1.053 122 R CA -0.631 55.281 56.100 -0.312 0.000 0.957 122 R CB 0.481 30.613 30.300 -0.280 0.000 1.022 122 R HN 0.325 nan 8.270 nan 0.000 0.461 123 R N 3.734 123.868 120.500 -0.609 0.000 2.486 123 R HA 0.342 4.682 4.340 -0.000 0.000 0.286 123 R C -1.268 174.492 176.300 -0.900 0.000 0.999 123 R CA -0.287 55.455 56.100 -0.597 0.000 0.993 123 R CB 0.754 30.858 30.300 -0.327 0.000 1.084 123 R HN 0.401 nan 8.270 nan 0.000 0.487 124 F N 1.440 121.195 119.950 -0.324 0.000 2.563 124 F HA 0.718 5.245 4.527 -0.000 0.000 0.316 124 F C -0.058 175.532 175.800 -0.350 0.000 1.076 124 F CA -0.829 56.894 58.000 -0.462 0.000 0.921 124 F CB 2.454 41.008 39.000 -0.743 0.000 1.209 124 F HN 0.564 nan 8.300 nan 0.000 0.462 125 A N 2.644 125.384 122.820 -0.132 0.000 2.515 125 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 125 A C -1.403 176.145 177.584 -0.059 0.000 1.059 125 A CA -0.601 51.372 52.037 -0.107 0.000 0.698 125 A CB 1.247 20.178 19.000 -0.115 0.000 1.289 125 A HN 0.722 nan 8.150 nan 0.000 0.404 126 I N 1.274 121.835 120.570 -0.015 0.000 2.404 126 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 126 I C -0.063 176.067 176.117 0.021 0.000 0.992 126 I CA -0.175 61.130 61.300 0.007 0.000 1.149 126 I CB 1.882 39.861 38.000 -0.035 0.000 1.315 126 I HN 0.789 nan 8.210 nan 0.000 0.446 127 E N 6.652 126.852 120.200 0.000 0.000 2.255 127 E HA 0.277 4.627 4.350 -0.000 0.000 0.256 127 E C -1.666 174.948 176.600 0.024 0.000 0.887 127 E CA -0.670 55.753 56.400 0.038 0.000 0.782 127 E CB 1.130 30.842 29.700 0.020 0.000 1.214 127 E HN 0.438 nan 8.360 nan 0.000 0.417 128 Y N 2.662 123.023 120.300 0.101 0.000 2.496 128 Y HA -0.000 4.550 4.550 -0.000 0.000 0.334 128 Y C 1.899 177.842 175.900 0.072 0.000 1.080 128 Y CA 0.666 58.824 58.100 0.096 0.000 1.355 128 Y CB 1.322 39.837 38.460 0.092 0.000 1.193 128 Y HN 0.598 nan 8.280 nan 0.000 0.523 129 T N -1.446 113.224 114.554 0.194 0.000 3.044 129 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 129 T C 0.229 175.009 174.700 0.134 0.000 1.073 129 T CA 0.157 62.335 62.100 0.131 0.000 1.125 129 T CB -0.028 68.895 68.868 0.093 0.000 0.908 129 T HN 0.209 nan 8.240 nan 0.000 0.480 130 V N 3.030 123.048 119.914 0.172 0.000 2.376 130 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 130 V C 1.056 177.248 176.094 0.162 0.000 1.015 130 V CA -0.282 62.103 62.300 0.142 0.000 0.834 130 V CB 1.390 33.285 31.823 0.120 0.000 1.001 130 V HN 0.594 nan 8.190 nan 0.000 0.428 131 T N 0.361 114.973 114.554 0.097 0.000 3.023 131 T HA 0.369 4.719 4.350 -0.000 0.000 0.253 131 T C 0.317 175.015 174.700 -0.002 0.000 1.038 131 T CA -0.035 62.078 62.100 0.021 0.000 0.962 131 T CB 0.307 69.190 68.868 0.025 0.000 1.018 131 T HN 0.613 nan 8.240 nan 0.000 0.521 132 E N 0.212 120.439 120.200 0.045 0.000 2.359 132 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 132 E C 0.107 176.761 176.600 0.090 0.000 0.920 132 E CA -0.901 55.536 56.400 0.062 0.000 0.788 132 E CB 2.022 31.754 29.700 0.055 0.000 1.279 132 E HN 0.383 nan 8.360 nan 0.000 0.438 133 G N 1.675 110.545 108.800 0.117 0.000 2.660 133 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.247 133 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.247 133 G C -0.078 174.926 174.900 0.175 0.000 1.328 133 G CA 0.045 45.214 45.100 0.115 0.000 0.884 133 G HN 0.752 nan 8.290 nan 0.000 0.531 134 D N -0.582 119.874 120.400 0.093 0.000 2.360 134 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 134 D C 0.501 176.869 176.300 0.113 0.000 1.047 134 D CA 0.257 54.295 54.000 0.064 0.000 0.854 134 D CB -0.021 40.689 40.800 -0.150 0.000 0.936 134 D HN 0.270 nan 8.370 nan 0.000 0.514 135 N N 1.180 119.938 118.700 0.097 0.000 2.976 135 N HA 0.255 4.994 4.740 -0.000 0.000 0.255 135 N C -0.478 175.096 175.510 0.108 0.000 1.312 135 N CA -0.273 52.829 53.050 0.087 0.000 0.897 135 N CB 1.457 39.975 38.487 0.052 0.000 1.184 135 N HN 0.167 nan 8.380 nan 0.000 0.497 136 L N 0.891 122.199 121.223 0.142 0.000 2.436 136 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 136 L C 0.690 177.665 176.870 0.176 0.000 1.168 136 L CA -0.088 54.859 54.840 0.180 0.000 0.815 136 L CB 0.596 42.784 42.059 0.215 0.000 1.109 136 L HN -0.004 nan 8.230 nan 0.000 0.462 137 K N 2.041 122.569 120.400 0.214 0.000 2.422 137 K HA 0.852 5.172 4.320 -0.000 0.000 0.251 137 K C -1.231 175.437 176.600 0.114 0.000 0.933 137 K CA -0.659 55.707 56.287 0.132 0.000 0.798 137 K CB 2.511 35.072 32.500 0.102 0.000 1.238 137 K HN 0.653 nan 8.250 nan 0.000 0.428 138 A N 2.355 125.159 122.820 -0.026 0.000 2.515 138 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 138 A C -1.195 176.385 177.584 -0.007 0.000 1.059 138 A CA -0.938 51.019 52.037 -0.133 0.000 0.698 138 A CB 1.025 19.732 19.000 -0.488 0.000 1.289 138 A HN 0.802 nan 8.150 nan 0.000 0.404 139 N N 0.304 119.032 118.700 0.047 0.000 2.438 139 N HA 0.476 5.216 4.740 -0.000 0.000 0.282 139 N C -0.992 174.594 175.510 0.127 0.000 1.037 139 N CA -0.491 52.657 53.050 0.163 0.000 0.942 139 N CB 1.799 40.376 38.487 0.150 0.000 1.136 139 N HN 0.489 nan 8.380 nan 0.000 0.481 140 L N 4.334 125.651 121.223 0.158 0.000 2.262 140 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 140 L C -1.248 175.663 176.870 0.068 0.000 1.035 140 L CA -0.332 54.569 54.840 0.101 0.000 0.820 140 L CB 0.299 42.425 42.059 0.112 0.000 1.204 140 L HN 0.492 nan 8.230 nan 0.000 0.424 141 I N 6.367 126.939 120.570 0.004 0.000 2.339 141 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 141 I C -0.365 175.672 176.117 -0.134 0.000 0.994 141 I CA -0.363 60.925 61.300 -0.020 0.000 1.191 141 I CB 1.304 39.271 38.000 -0.056 0.000 1.343 141 I HN 0.474 nan 8.210 nan 0.000 0.458 142 I N 5.642 126.127 120.570 -0.143 0.000 2.312 142 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 142 I C 1.009 176.987 176.117 -0.233 0.000 1.008 142 I CA -0.191 60.961 61.300 -0.246 0.000 1.226 142 I CB 1.282 39.111 38.000 -0.286 0.000 1.371 142 I HN 0.652 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.578 108.800 -0.371 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 44.932 45.100 -0.279 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925