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 1y2x_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 0.000 174.561 174.700 -0.232 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 2 T CB 0.000 68.834 68.868 -0.058 0.000 0.612 3 Y N 1.696 122.008 120.300 0.020 0.000 2.409 3 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 3 Y C 1.041 176.934 175.900 -0.012 0.000 1.033 3 Y CA -0.661 57.451 58.100 0.019 0.000 1.094 3 Y CB 2.010 40.491 38.460 0.035 0.000 1.210 3 Y HN 0.703 nan 8.280 nan 0.000 0.456 4 T N 0.753 115.395 114.554 0.147 0.000 2.887 4 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 4 T C -0.930 173.814 174.700 0.074 0.000 1.021 4 T CA -0.740 61.396 62.100 0.060 0.000 1.000 4 T CB 1.134 70.015 68.868 0.022 0.000 1.034 4 T HN 0.490 nan 8.240 nan 0.000 0.467 5 I N 2.398 122.966 120.570 -0.004 0.000 2.439 5 I HA 0.335 4.505 4.170 -0.000 0.000 0.283 5 I C -0.167 175.918 176.117 -0.053 0.000 1.023 5 I CA -0.777 60.528 61.300 0.009 0.000 1.100 5 I CB 2.023 40.021 38.000 -0.003 0.000 1.238 5 I HN 0.641 nan 8.210 nan 0.000 0.445 6 S N 7.016 122.715 115.700 -0.002 0.000 2.457 6 S HA 0.637 5.107 4.470 -0.000 0.000 0.289 6 S C -0.302 174.286 174.600 -0.020 0.000 1.163 6 S CA -0.409 57.794 58.200 0.005 0.000 1.078 6 S CB 1.109 64.327 63.200 0.029 0.000 0.987 6 S HN 0.342 nan 8.310 nan 0.000 0.482 7 I N 3.247 123.820 120.570 0.004 0.000 2.418 7 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 7 I C 0.016 176.177 176.117 0.073 0.000 1.008 7 I CA -0.477 60.816 61.300 -0.012 0.000 1.104 7 I CB 1.506 39.422 38.000 -0.140 0.000 1.264 7 I HN 0.355 nan 8.210 nan 0.000 0.438 8 R N 4.883 125.417 120.500 0.057 0.000 2.265 8 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 8 R C -1.050 175.224 176.300 -0.043 0.000 1.006 8 R CA -0.698 55.392 56.100 -0.018 0.000 0.880 8 R CB 1.695 32.004 30.300 0.015 0.000 1.077 8 R HN 0.327 nan 8.270 nan 0.000 0.454 9 V N 4.761 124.594 119.914 -0.134 0.000 2.407 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 9 V C -0.761 175.139 176.094 -0.324 0.000 1.037 9 V CA -0.575 61.657 62.300 -0.113 0.000 0.900 9 V CB 0.575 32.389 31.823 -0.015 0.000 0.983 9 V HN 0.591 nan 8.190 nan 0.000 0.459 10 Y N 2.965 123.250 120.300 -0.026 0.000 2.364 10 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 10 Y C 0.257 176.129 175.900 -0.046 0.000 0.975 10 Y CA -0.505 57.583 58.100 -0.020 0.000 1.089 10 Y CB 1.724 40.170 38.460 -0.023 0.000 1.192 10 Y HN 0.520 nan 8.280 nan 0.000 0.454 11 Q N 1.453 121.323 119.800 0.118 0.000 2.357 11 Q HA 0.220 4.560 4.340 -0.000 0.000 0.266 11 Q C 0.368 176.431 176.000 0.104 0.000 1.021 11 Q CA -0.294 55.560 55.803 0.085 0.000 0.784 11 Q CB 1.311 30.118 28.738 0.116 0.000 1.243 11 Q HN 0.943 nan 8.270 nan 0.000 0.465 12 T N -1.462 113.126 114.554 0.057 0.000 3.057 12 T HA 0.046 4.396 4.350 -0.000 0.000 0.254 12 T C 0.725 175.451 174.700 0.044 0.000 1.094 12 T CA 0.597 62.722 62.100 0.042 0.000 1.088 12 T CB 0.172 69.033 68.868 -0.010 0.000 0.934 12 T HN 0.556 nan 8.240 nan 0.000 0.497 13 T N -0.045 114.546 114.554 0.060 0.000 2.916 13 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 13 T C -2.864 171.901 174.700 0.108 0.000 1.031 13 T CA -1.647 60.492 62.100 0.065 0.000 0.993 13 T CB 2.211 71.101 68.868 0.038 0.000 1.045 13 T HN -0.137 nan 8.240 nan 0.000 0.454 14 P HA 0.200 nan 4.420 nan 0.000 0.258 14 P C -0.496 176.868 177.300 0.106 0.000 1.559 14 P CA -0.202 62.964 63.100 0.111 0.000 0.855 14 P CB -0.212 31.532 31.700 0.074 0.000 1.594 15 K N 1.148 121.616 120.400 0.113 0.000 2.334 15 K HA 0.513 4.833 4.320 -0.000 0.000 0.265 15 K C 0.644 177.329 176.600 0.140 0.000 1.039 15 K CA -0.294 56.053 56.287 0.101 0.000 0.920 15 K CB 1.386 33.929 32.500 0.071 0.000 1.160 15 K HN 0.195 nan 8.250 nan 0.000 0.451 16 G N 2.488 111.362 108.800 0.123 0.000 2.795 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.664 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.664 16 G C -1.365 173.676 174.900 0.235 0.000 1.381 16 G CA -0.838 44.329 45.100 0.112 0.000 0.853 16 G HN 0.503 nan 8.290 nan 0.000 0.545 17 F N -0.099 119.827 119.950 -0.040 0.000 2.689 17 F HA 0.662 5.189 4.527 -0.000 0.000 0.332 17 F C -1.019 174.775 175.800 -0.011 0.000 1.209 17 F CA -1.537 56.499 58.000 0.060 0.000 1.028 17 F CB 0.966 39.998 39.000 0.053 0.000 1.291 17 F HN 0.475 nan 8.300 nan 0.000 0.500 18 F N 6.144 125.840 119.950 -0.425 0.000 2.411 18 F HA 0.529 5.055 4.527 -0.000 0.000 0.355 18 F C 0.468 175.976 175.800 -0.486 0.000 1.117 18 F CA -0.412 57.436 58.000 -0.254 0.000 1.139 18 F CB 0.988 40.007 39.000 0.031 0.000 1.120 18 F HN 0.475 nan 8.300 nan 0.000 0.493 19 R N 4.438 124.881 120.500 -0.095 0.000 2.732 19 R HA 0.639 4.979 4.340 -0.000 0.000 0.278 19 R C -3.159 173.110 176.300 -0.052 0.000 0.976 19 R CA -2.170 53.908 56.100 -0.036 0.000 0.963 19 R CB 1.494 31.814 30.300 0.034 0.000 1.150 19 R HN 0.210 nan 8.270 nan 0.000 0.478 20 P HA -0.005 nan 4.420 nan 0.000 0.276 20 P C 0.404 177.429 177.300 -0.459 0.000 1.235 20 P CA -0.322 62.306 63.100 -0.786 0.000 0.772 20 P CB 1.441 32.827 31.700 -0.523 0.000 0.871 21 V N -0.537 119.065 119.914 -0.520 0.000 3.426 21 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 21 V C 0.233 176.158 176.094 -0.281 0.000 1.544 21 V CA 0.242 62.360 62.300 -0.305 0.000 1.017 21 V CB -0.107 31.580 31.823 -0.227 0.000 0.821 21 V HN 0.511 nan 8.190 nan 0.000 0.432 22 E N 1.317 121.289 120.200 -0.381 0.000 2.400 22 E HA 0.557 4.907 4.350 -0.000 0.000 0.285 22 E C -1.505 174.848 176.600 -0.412 0.000 1.005 22 E CA -0.666 55.552 56.400 -0.303 0.000 0.816 22 E CB 2.128 31.694 29.700 -0.224 0.000 1.220 22 E HN 0.584 nan 8.360 nan 0.000 0.426 23 R N 0.926 121.224 120.500 -0.337 0.000 2.510 23 R HA 0.544 4.884 4.340 -0.000 0.000 0.287 23 R C -1.203 175.031 176.300 -0.111 0.000 1.084 23 R CA -0.767 55.047 56.100 -0.478 0.000 0.934 23 R CB 1.670 31.437 30.300 -0.888 0.000 1.201 23 R HN 0.474 nan 8.270 nan 0.000 0.431 24 T N -0.344 114.273 114.554 0.105 0.000 2.930 24 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 24 T C -0.545 174.434 174.700 0.464 0.000 1.052 24 T CA -1.011 61.248 62.100 0.265 0.000 1.017 24 T CB 1.839 70.821 68.868 0.190 0.000 1.137 24 T HN 0.580 nan 8.240 nan 0.000 0.511 25 N N 0.909 119.799 118.700 0.317 0.000 2.410 25 N HA 0.172 4.912 4.740 -0.000 0.000 0.287 25 N C -1.092 174.560 175.510 0.238 0.000 1.044 25 N CA -0.507 52.691 53.050 0.247 0.000 0.881 25 N CB 2.232 40.798 38.487 0.132 0.000 1.405 25 N HN 0.754 nan 8.380 nan 0.000 0.490 26 W N 3.446 124.769 121.300 0.038 0.000 2.126 26 W HA 0.050 4.710 4.660 0.000 0.000 0.346 26 W C 1.151 177.602 176.519 -0.113 0.000 1.279 26 W CA -0.162 57.135 57.345 -0.081 0.000 1.259 26 W CB 1.000 30.358 29.460 -0.171 0.000 1.133 26 W HN 0.598 nan 8.180 nan 0.000 0.592 27 K N 2.888 122.556 120.400 -1.219 0.000 2.361 27 K HA -0.024 4.296 4.320 -0.000 0.000 0.196 27 K C 0.380 176.695 176.600 -0.475 0.000 1.039 27 K CA 0.292 56.103 56.287 -0.793 0.000 1.001 27 K CB -0.240 31.748 32.500 -0.854 0.000 0.795 27 K HN 0.418 nan 8.250 nan 0.000 0.495 28 Y N 1.077 120.935 120.300 -0.736 0.000 2.385 28 Y HA 0.090 4.640 4.550 -0.000 0.000 0.346 28 Y C 1.230 177.054 175.900 -0.127 0.000 1.270 28 Y CA -0.360 57.558 58.100 -0.303 0.000 1.472 28 Y CB 0.446 38.844 38.460 -0.103 0.000 1.354 28 Y HN 0.269 nan 8.280 nan 0.000 0.611 29 A N 2.168 125.046 122.820 0.097 0.000 2.748 29 A HA -0.335 3.984 4.320 -0.000 0.000 0.297 29 A C 0.545 178.152 177.584 0.038 0.000 1.508 29 A CA 0.875 52.952 52.037 0.066 0.000 0.799 29 A CB -2.111 16.957 19.000 0.113 0.000 1.011 29 A HN 0.962 nan 8.150 nan 0.000 0.500 30 N N -3.279 115.423 118.700 0.002 0.000 2.829 30 N HA -0.101 4.639 4.740 -0.000 0.000 0.250 30 N C 1.524 177.021 175.510 -0.022 0.000 1.090 30 N CA 2.283 55.325 53.050 -0.013 0.000 0.781 30 N CB -1.651 36.835 38.487 -0.001 0.000 1.124 30 N HN 2.653 nan 8.380 nan 0.000 0.559 31 G N -1.467 107.312 108.800 -0.035 0.000 2.562 31 G HA2 0.306 4.266 3.960 -0.000 0.000 0.250 31 G HA3 0.306 4.266 3.960 -0.000 0.000 0.250 31 G C 0.171 175.061 174.900 -0.016 0.000 1.269 31 G CA 0.272 45.345 45.100 -0.046 0.000 0.919 31 G HN 1.345 nan 8.290 nan 0.000 0.574 32 G N -2.654 106.130 108.800 -0.027 0.000 2.488 32 G HA2 0.952 4.912 3.960 -0.000 0.000 0.301 32 G HA3 0.952 4.912 3.960 -0.000 0.000 0.301 32 G C -0.533 174.326 174.900 -0.068 0.000 1.339 32 G CA 0.895 45.960 45.100 -0.059 0.000 0.803 32 G HN 2.429 nan 8.290 nan 0.000 0.482 33 T N -2.929 111.548 114.554 -0.127 0.000 2.896 33 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 33 T C -1.611 172.976 174.700 -0.188 0.000 1.108 33 T CA -0.682 61.375 62.100 -0.072 0.000 1.004 33 T CB 2.130 70.993 68.868 -0.008 0.000 1.159 33 T HN 0.565 nan 8.240 nan 0.000 0.499 34 W N 0.731 122.054 121.300 0.037 0.000 2.520 34 W HA 0.627 5.287 4.660 -0.000 0.000 0.323 34 W C -0.291 176.255 176.519 0.045 0.000 1.062 34 W CA -0.288 57.086 57.345 0.047 0.000 1.215 34 W CB 1.580 31.072 29.460 0.054 0.000 1.340 34 W HN 0.624 nan 8.180 nan 0.000 0.516 35 D N 1.797 122.388 120.400 0.318 0.000 2.671 35 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 35 D C -1.147 175.246 176.300 0.156 0.000 1.114 35 D CA -0.729 53.380 54.000 0.181 0.000 0.858 35 D CB 2.340 43.194 40.800 0.091 0.000 1.544 35 D HN 0.354 nan 8.370 nan 0.000 0.471 36 E N 0.734 120.970 120.200 0.061 0.000 2.130 36 E HA 0.404 4.753 4.350 -0.000 0.000 0.284 36 E C -0.849 175.725 176.600 -0.043 0.000 1.018 36 E CA -0.489 55.878 56.400 -0.054 0.000 0.817 36 E CB 1.796 31.436 29.700 -0.101 0.000 1.078 36 E HN 0.019 nan 8.360 nan 0.000 0.396 37 V N 4.902 124.780 119.914 -0.060 0.000 2.419 37 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 37 V C 0.068 176.130 176.094 -0.053 0.000 1.017 37 V CA -0.735 61.543 62.300 -0.036 0.000 0.844 37 V CB 1.063 32.880 31.823 -0.009 0.000 1.011 37 V HN 0.805 nan 8.190 nan 0.000 0.429 38 R N 3.206 123.677 120.500 -0.049 0.000 3.525 38 R HA -0.208 4.132 4.340 -0.000 0.000 0.276 38 R C 1.158 177.416 176.300 -0.070 0.000 1.116 38 R CA 0.780 56.852 56.100 -0.046 0.000 0.745 38 R CB -1.535 28.748 30.300 -0.027 0.000 1.185 38 R HN 1.630 nan 8.270 nan 0.000 0.454 39 G N -0.786 107.949 108.800 -0.108 0.000 2.136 39 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 39 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 39 G C -0.121 174.651 174.900 -0.213 0.000 0.989 39 G CA 0.590 45.601 45.100 -0.149 0.000 0.682 39 G HN 0.496 nan 8.290 nan 0.000 0.522 40 E N -1.130 118.942 120.200 -0.214 0.000 2.277 40 E HA 0.570 4.920 4.350 -0.000 0.000 0.266 40 E C -1.017 175.439 176.600 -0.241 0.000 0.901 40 E CA -1.034 55.259 56.400 -0.179 0.000 0.782 40 E CB 1.340 31.007 29.700 -0.055 0.000 1.228 40 E HN 0.227 nan 8.360 nan 0.000 0.424 41 Y N 0.424 120.758 120.300 0.056 0.000 2.350 41 Y HA 0.289 4.839 4.550 0.000 0.000 0.340 41 Y C -0.115 175.900 175.900 0.191 0.000 1.006 41 Y CA -0.683 57.508 58.100 0.152 0.000 1.166 41 Y CB 1.071 39.602 38.460 0.120 0.000 1.168 41 Y HN 0.126 nan 8.280 nan 0.000 0.502 42 V N 5.889 125.998 119.914 0.325 0.000 2.350 42 V HA 0.219 4.339 4.120 -0.000 0.000 0.285 42 V C -0.643 175.434 176.094 -0.028 0.000 1.014 42 V CA -0.788 61.583 62.300 0.120 0.000 0.831 42 V CB 1.293 33.148 31.823 0.053 0.000 1.000 42 V HN 0.507 nan 8.190 nan 0.000 0.433 43 L N 5.628 126.644 121.223 -0.345 0.000 2.265 43 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 43 L C 0.246 176.905 176.870 -0.352 0.000 1.058 43 L CA 0.865 55.244 54.840 -0.768 0.000 0.809 43 L CB 1.307 42.659 42.059 -1.179 0.000 1.179 43 L HN 0.668 nan 8.230 nan 0.000 0.429 44 T N 6.976 121.363 114.554 -0.279 0.000 2.770 44 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 44 T C -0.181 174.460 174.700 -0.098 0.000 0.988 44 T CA -0.288 61.740 62.100 -0.121 0.000 0.957 44 T CB 0.846 69.671 68.868 -0.070 0.000 0.930 44 T HN 0.573 nan 8.240 nan 0.000 0.443 45 M N 1.312 120.905 119.600 -0.012 0.000 2.602 45 M HA 0.483 4.963 4.480 -0.000 0.000 0.312 45 M C 1.487 177.841 176.300 0.090 0.000 1.181 45 M CA -0.876 54.446 55.300 0.037 0.000 0.910 45 M CB 1.911 34.551 32.600 0.068 0.000 1.723 45 M HN 0.694 nan 8.290 nan 0.000 0.459 46 G N 0.569 109.415 108.800 0.077 0.000 2.484 46 G HA2 0.394 4.354 3.960 -0.000 0.000 0.218 46 G HA3 0.394 4.354 3.960 -0.000 0.000 0.218 46 G C 0.446 175.420 174.900 0.122 0.000 1.130 46 G CA 0.663 45.806 45.100 0.072 0.000 0.784 46 G HN 0.871 nan 8.290 nan 0.000 0.543 47 G N -1.229 107.693 108.800 0.204 0.000 2.554 47 G HA2 0.418 4.378 3.960 -0.000 0.000 0.306 47 G HA3 0.418 4.378 3.960 -0.000 0.000 0.306 47 G C -1.069 174.031 174.900 0.334 0.000 1.320 47 G CA 0.242 45.525 45.100 0.305 0.000 0.800 47 G HN 0.349 nan 8.290 nan 0.000 0.481 48 S N -1.124 114.750 115.700 0.291 0.000 2.565 48 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 48 S C 1.198 175.790 174.600 -0.013 0.000 1.326 48 S CA 1.348 59.531 58.200 -0.029 0.000 1.045 48 S CB 0.635 63.652 63.200 -0.305 0.000 0.918 48 S HN 2.518 nan 8.310 nan 0.000 0.505 49 G N 2.165 111.004 108.800 0.064 0.000 2.183 49 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.168 49 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.168 49 G C 0.142 175.312 174.900 0.450 0.000 1.008 49 G CA 0.154 45.391 45.100 0.228 0.000 0.677 49 G HN 1.030 nan 8.290 nan 0.000 0.498 50 T N -0.640 114.148 114.554 0.389 0.000 2.693 50 T HA 0.894 5.244 4.350 -0.000 0.000 0.278 50 T C -0.231 174.734 174.700 0.442 0.000 0.994 50 T CA 1.116 63.490 62.100 0.456 0.000 1.033 50 T CB 1.776 70.817 68.868 0.289 0.000 1.342 50 T HN 1.699 nan 8.240 nan 0.000 0.538 51 S N -1.194 114.739 115.700 0.387 0.000 2.636 51 S HA 0.773 5.243 4.470 -0.000 0.000 0.266 51 S C -0.682 174.049 174.600 0.217 0.000 1.147 51 S CA -0.376 57.974 58.200 0.251 0.000 0.815 51 S CB 1.065 64.480 63.200 0.358 0.000 1.119 51 S HN 1.316 nan 8.310 nan 0.000 0.470 52 G N -0.065 108.839 108.800 0.174 0.000 2.706 52 G HA2 0.643 4.603 3.960 -0.000 0.000 0.297 52 G HA3 0.643 4.603 3.960 -0.000 0.000 0.297 52 G C -1.375 173.872 174.900 0.578 0.000 1.403 52 G CA -0.629 44.701 45.100 0.383 0.000 0.954 52 G HN 0.843 nan 8.290 nan 0.000 0.500 53 S N -0.362 115.668 115.700 0.550 0.000 2.532 53 S HA 0.732 5.202 4.470 -0.000 0.000 0.301 53 S C -0.567 174.058 174.600 0.041 0.000 1.083 53 S CA -0.529 57.856 58.200 0.307 0.000 1.025 53 S CB 1.468 64.781 63.200 0.190 0.000 1.056 53 S HN 0.495 nan 8.310 nan 0.000 0.494 54 L N 2.232 123.418 121.223 -0.062 0.000 2.362 54 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 54 L C -0.064 176.621 176.870 -0.308 0.000 0.998 54 L CA -0.645 53.966 54.840 -0.383 0.000 0.820 54 L CB 1.749 43.535 42.059 -0.456 0.000 1.270 54 L HN 0.476 nan 8.230 nan 0.000 0.415 55 R N 2.135 122.342 120.500 -0.488 0.000 2.460 55 R HA 0.675 5.015 4.340 -0.000 0.000 0.303 55 R C -1.650 174.199 176.300 -0.751 0.000 0.968 55 R CA -0.363 55.453 56.100 -0.475 0.000 0.889 55 R CB 1.096 31.207 30.300 -0.315 0.000 1.123 55 R HN 0.362 nan 8.270 nan 0.000 0.455 56 F N 2.835 122.346 119.950 -0.732 0.000 2.551 56 F HA 0.489 5.016 4.527 -0.000 0.000 0.316 56 F C -0.555 175.089 175.800 -0.259 0.000 1.089 56 F CA -0.777 56.899 58.000 -0.540 0.000 0.915 56 F CB 2.310 40.887 39.000 -0.705 0.000 1.186 56 F HN 0.085 nan 8.300 nan 0.000 0.456 57 V N 1.663 121.604 119.914 0.045 0.000 2.656 57 V HA 0.494 4.614 4.120 -0.000 0.000 0.307 57 V C -0.753 175.240 176.094 -0.167 0.000 1.051 57 V CA -0.800 61.489 62.300 -0.019 0.000 0.893 57 V CB 2.075 33.855 31.823 -0.072 0.000 0.999 57 V HN 0.718 nan 8.190 nan 0.000 0.426 58 S N 2.484 117.919 115.700 -0.442 0.000 2.532 58 S HA 0.300 4.770 4.470 -0.000 0.000 0.318 58 S C 0.961 175.410 174.600 -0.251 0.000 1.083 58 S CA -0.361 57.497 58.200 -0.569 0.000 1.131 58 S CB 1.324 63.747 63.200 -1.295 0.000 0.973 58 S HN 0.725 nan 8.310 nan 0.000 0.468 59 S N 3.776 119.406 115.700 -0.116 0.000 2.436 59 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 59 S C 1.259 175.836 174.600 -0.039 0.000 1.014 59 S CA 0.738 58.905 58.200 -0.055 0.000 0.950 59 S CB -0.208 62.980 63.200 -0.020 0.000 0.784 59 S HN 0.776 nan 8.310 nan 0.000 0.504 60 D N 1.305 121.685 120.400 -0.034 0.000 2.158 60 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 60 D C 1.842 178.131 176.300 -0.019 0.000 0.995 60 D CA 1.715 55.707 54.000 -0.014 0.000 0.846 60 D CB -0.202 40.602 40.800 0.008 0.000 0.941 60 D HN 0.579 nan 8.370 nan 0.000 0.456 61 T N -3.394 111.133 114.554 -0.045 0.000 3.145 61 T HA 0.172 4.522 4.350 -0.000 0.000 0.281 61 T C 0.168 174.866 174.700 -0.004 0.000 1.003 61 T CA 0.033 62.123 62.100 -0.016 0.000 0.901 61 T CB 0.514 69.381 68.868 -0.002 0.000 1.112 61 T HN -0.135 nan 8.240 nan 0.000 0.535 62 D N 1.253 121.641 120.400 -0.020 0.000 2.689 62 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 62 D C -0.409 175.913 176.300 0.036 0.000 1.148 62 D CA 0.924 54.926 54.000 0.002 0.000 0.656 62 D CB -1.138 39.672 40.800 0.016 0.000 1.050 62 D HN 0.778 nan 8.370 nan 0.000 0.426 63 E N -0.522 119.689 120.200 0.018 0.000 2.277 63 E HA 0.763 5.113 4.350 -0.000 0.000 0.266 63 E C -0.368 176.345 176.600 0.188 0.000 0.901 63 E CA -0.623 55.871 56.400 0.157 0.000 0.782 63 E CB 1.913 31.797 29.700 0.306 0.000 1.228 63 E HN 0.243 nan 8.360 nan 0.000 0.424 64 S N 0.729 116.635 115.700 0.343 0.000 2.587 64 S HA 0.758 5.228 4.470 -0.000 0.000 0.269 64 S C -1.377 173.341 174.600 0.197 0.000 1.154 64 S CA -1.080 57.278 58.200 0.262 0.000 0.824 64 S CB 0.988 64.229 63.200 0.069 0.000 1.118 64 S HN 0.575 nan 8.310 nan 0.000 0.462 65 F N -1.417 118.480 119.950 -0.089 0.000 2.703 65 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 65 F C -2.216 173.514 175.800 -0.117 0.000 1.126 65 F CA -1.158 56.684 58.000 -0.263 0.000 0.959 65 F CB 0.849 39.365 39.000 -0.806 0.000 1.297 65 F HN 0.512 nan 8.300 nan 0.000 0.441 66 V N 2.532 122.473 119.914 0.044 0.000 2.417 66 V HA 0.833 4.953 4.120 -0.000 0.000 0.291 66 V C -0.116 176.082 176.094 0.173 0.000 1.024 66 V CA -0.446 61.867 62.300 0.022 0.000 0.861 66 V CB 1.219 33.060 31.823 0.030 0.000 0.985 66 V HN 1.167 nan 8.190 nan 0.000 0.436 67 A N 3.615 126.540 122.820 0.174 0.000 2.288 67 A HA 0.806 5.126 4.320 -0.000 0.000 0.320 67 A C 0.036 177.548 177.584 -0.120 0.000 1.217 67 A CA -0.396 51.673 52.037 0.054 0.000 0.840 67 A CB 0.858 19.985 19.000 0.212 0.000 1.179 67 A HN 0.724 nan 8.150 nan 0.000 0.504 68 T N 2.510 116.805 114.554 -0.433 0.000 2.829 68 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 68 T C -1.046 173.063 174.700 -0.985 0.000 0.999 68 T CA 0.061 61.882 62.100 -0.466 0.000 0.983 68 T CB 0.420 69.014 68.868 -0.457 0.000 0.968 68 T HN 0.361 nan 8.240 nan 0.000 0.446 69 F N 0.856 120.529 119.950 -0.462 0.000 2.551 69 F HA 0.847 5.374 4.527 0.000 0.000 0.316 69 F C 0.681 176.050 175.800 -0.719 0.000 1.089 69 F CA -0.774 56.887 58.000 -0.565 0.000 0.915 69 F CB 2.252 41.151 39.000 -0.169 0.000 1.186 69 F HN 0.850 nan 8.300 nan 0.000 0.456 70 G N 0.265 108.572 108.800 -0.820 0.000 2.561 70 G HA2 0.604 4.564 3.960 -0.000 0.000 0.310 70 G HA3 0.604 4.564 3.960 -0.000 0.000 0.310 70 G C -2.389 172.365 174.900 -0.243 0.000 1.292 70 G CA -0.770 44.048 45.100 -0.470 0.000 0.811 70 G HN 0.498 nan 8.290 nan 0.000 0.482 71 V N 0.526 120.488 119.914 0.080 0.000 2.577 71 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 71 V C -1.085 175.147 176.094 0.231 0.000 1.042 71 V CA -0.644 61.673 62.300 0.027 0.000 0.872 71 V CB 1.517 33.037 31.823 -0.504 0.000 0.998 71 V HN 0.993 nan 8.190 nan 0.000 0.423 72 H N 4.801 123.949 119.070 0.131 0.000 2.658 72 H HA 0.474 5.030 4.556 -0.000 0.000 0.337 72 H C 0.370 175.625 175.328 -0.121 0.000 1.009 72 H CA -0.373 55.663 56.048 -0.019 0.000 1.231 72 H CB 0.931 30.606 29.762 -0.144 0.000 1.508 72 H HN 0.611 nan 8.280 nan 0.000 0.517 73 N N 4.723 122.967 118.700 -0.760 0.000 2.699 73 N HA -0.276 4.464 4.740 -0.000 0.000 0.256 73 N C -0.693 174.641 175.510 -0.294 0.000 0.993 73 N CA 1.611 54.266 53.050 -0.657 0.000 0.759 73 N CB -1.515 36.668 38.487 -0.506 0.000 0.906 73 N HN 0.876 nan 8.380 nan 0.000 0.541 74 Y N -4.111 116.147 120.300 -0.071 0.000 4.798 74 Y HA -0.358 4.192 4.550 -0.000 0.000 0.237 74 Y C 0.522 176.410 175.900 -0.020 0.000 1.017 74 Y CA 1.195 59.291 58.100 -0.006 0.000 2.010 74 Y CB -1.703 36.799 38.460 0.070 0.000 1.582 74 Y HN 0.287 nan 8.280 nan 0.000 0.621 75 K N 1.361 121.775 120.400 0.025 0.000 2.371 75 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 75 K C -0.027 176.570 176.600 -0.006 0.000 0.934 75 K CA -1.313 54.986 56.287 0.020 0.000 0.798 75 K CB 1.704 34.234 32.500 0.049 0.000 1.204 75 K HN 0.048 nan 8.250 nan 0.000 0.427 76 R N 2.865 123.304 120.500 -0.102 0.000 2.734 76 R HA 0.179 4.519 4.340 -0.000 0.000 0.266 76 R C -0.656 175.642 176.300 -0.004 0.000 1.044 76 R CA 0.067 56.060 56.100 -0.178 0.000 1.128 76 R CB 0.284 30.232 30.300 -0.588 0.000 1.010 76 R HN 0.770 nan 8.270 nan 0.000 0.461 77 W N 1.319 122.568 121.300 -0.086 0.000 3.029 77 W HA 0.586 5.247 4.660 0.000 0.000 0.339 77 W C -1.562 175.000 176.519 0.072 0.000 1.198 77 W CA -1.311 56.010 57.345 -0.040 0.000 1.148 77 W CB 0.701 30.101 29.460 -0.100 0.000 1.451 77 W HN 0.896 nan 8.180 nan 0.000 0.564 78 C N 0.889 120.283 119.300 0.157 0.000 3.170 78 C HA 0.798 5.258 4.460 -0.000 0.000 0.319 78 C C -1.391 173.540 174.990 -0.097 0.000 1.260 78 C CA -0.418 58.487 59.018 -0.189 0.000 1.374 78 C CB 1.588 29.296 27.740 -0.053 0.000 1.739 78 C HN 0.797 nan 8.230 nan 0.000 0.479 79 D N -0.128 120.099 120.400 -0.288 0.000 2.654 79 D HA 0.722 5.362 4.640 -0.000 0.000 0.231 79 D C -1.519 174.715 176.300 -0.111 0.000 1.239 79 D CA -0.330 53.532 54.000 -0.230 0.000 0.790 79 D CB 1.744 42.540 40.800 -0.007 0.000 1.480 79 D HN 0.757 nan 8.370 nan 0.000 0.442 80 I N 1.779 122.389 120.570 0.066 0.000 2.465 80 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 80 I C -0.715 175.511 176.117 0.182 0.000 1.014 80 I CA -1.015 60.376 61.300 0.152 0.000 1.093 80 I CB 2.107 40.204 38.000 0.160 0.000 1.267 80 I HN 0.111 nan 8.210 nan 0.000 0.431 81 V N 4.664 124.663 119.914 0.142 0.000 2.487 81 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 81 V C -0.025 176.118 176.094 0.081 0.000 1.028 81 V CA -0.331 62.033 62.300 0.107 0.000 0.860 81 V CB 1.733 33.600 31.823 0.073 0.000 0.991 81 V HN 0.856 nan 8.190 nan 0.000 0.427 82 T N 2.196 116.794 114.554 0.074 0.000 2.676 82 T HA 0.406 4.756 4.350 -0.000 0.000 0.269 82 T C 0.053 174.803 174.700 0.083 0.000 0.952 82 T CA -0.348 61.793 62.100 0.069 0.000 1.040 82 T CB 0.993 69.897 68.868 0.060 0.000 1.352 82 T HN 0.748 nan 8.240 nan 0.000 0.554 83 N N 0.940 119.704 118.700 0.107 0.000 2.725 83 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 83 N C -0.555 174.988 175.510 0.055 0.000 1.031 83 N CA 0.479 53.581 53.050 0.085 0.000 0.720 83 N CB -1.805 36.726 38.487 0.074 0.000 0.930 83 N HN 0.555 nan 8.380 nan 0.000 0.543 84 L N 0.247 121.501 121.223 0.051 0.000 2.416 84 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 84 L C 1.725 178.607 176.870 0.020 0.000 1.161 84 L CA -0.239 54.617 54.840 0.026 0.000 0.845 84 L CB 0.458 42.527 42.059 0.017 0.000 1.119 84 L HN 0.232 nan 8.230 nan 0.000 0.464 85 T N -1.535 113.024 114.554 0.009 0.000 2.788 85 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 85 T C 1.045 175.745 174.700 -0.000 0.000 1.007 85 T CA -0.746 61.356 62.100 0.005 0.000 1.005 85 T CB 0.641 69.509 68.868 -0.000 0.000 1.012 85 T HN 0.508 nan 8.240 nan 0.000 0.530 86 N N 0.511 119.210 118.700 -0.002 0.000 2.453 86 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 86 N C 1.212 176.716 175.510 -0.009 0.000 1.041 86 N CA 0.712 53.758 53.050 -0.006 0.000 0.900 86 N CB -0.214 38.270 38.487 -0.005 0.000 0.961 86 N HN 0.677 nan 8.380 nan 0.000 0.443 87 E N 0.180 120.375 120.200 -0.008 0.000 2.474 87 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 87 E C 0.040 176.633 176.600 -0.012 0.000 1.041 87 E CA 0.170 56.565 56.400 -0.009 0.000 0.874 87 E CB 0.192 29.887 29.700 -0.008 0.000 0.914 87 E HN 0.326 nan 8.360 nan 0.000 0.498 88 Q N 1.438 121.230 119.800 -0.013 0.000 2.963 88 Q HA 0.138 4.478 4.340 -0.000 0.000 0.262 88 Q C -0.349 175.639 176.000 -0.020 0.000 1.318 88 Q CA -0.257 55.536 55.803 -0.016 0.000 1.089 88 Q CB 0.370 29.099 28.738 -0.016 0.000 1.424 88 Q HN 0.176 nan 8.270 nan 0.000 0.560 89 T N -3.087 111.455 114.554 -0.019 0.000 2.816 89 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 89 T C 1.395 176.085 174.700 -0.016 0.000 0.993 89 T CA -0.151 61.933 62.100 -0.028 0.000 0.994 89 T CB 1.301 70.154 68.868 -0.024 0.000 1.025 89 T HN 0.364 nan 8.240 nan 0.000 0.529 90 A N 0.509 123.311 122.820 -0.029 0.000 1.978 90 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 90 A C 2.231 179.847 177.584 0.054 0.000 1.170 90 A CA 1.617 53.655 52.037 0.003 0.000 0.636 90 A CB -1.139 17.836 19.000 -0.042 0.000 0.810 90 A HN 0.945 nan 8.150 nan 0.000 0.448 91 L N -0.253 120.997 121.223 0.044 0.000 2.012 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 91 L C 2.338 179.255 176.870 0.077 0.000 1.073 91 L CA 1.956 56.842 54.840 0.077 0.000 0.748 91 L CB -0.268 41.825 42.059 0.055 0.000 0.891 91 L HN 0.203 nan 8.230 nan 0.000 0.431 92 V N 0.187 120.125 119.914 0.039 0.000 2.270 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 92 V C 2.497 178.588 176.094 -0.003 0.000 1.043 92 V CA 1.722 64.031 62.300 0.016 0.000 1.014 92 V CB -0.531 31.289 31.823 -0.004 0.000 0.645 92 V HN 0.369 nan 8.190 nan 0.000 0.447 93 I N 0.496 121.071 120.570 0.008 0.000 2.179 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 93 I C 2.310 178.474 176.117 0.077 0.000 1.088 93 I CA 1.760 63.058 61.300 -0.004 0.000 1.357 93 I CB -1.749 36.280 38.000 0.049 0.000 1.051 93 I HN 0.478 nan 8.210 nan 0.000 0.409 94 N N 0.509 119.318 118.700 0.183 0.000 2.069 94 N HA -0.296 4.444 4.740 -0.000 0.000 0.191 94 N C 1.966 177.552 175.510 0.127 0.000 1.031 94 N CA 1.367 54.593 53.050 0.292 0.000 0.852 94 N CB 0.005 38.661 38.487 0.282 0.000 1.018 94 N HN 0.378 nan 8.380 nan 0.000 0.423 95 Q N 0.818 120.608 119.800 -0.017 0.000 2.135 95 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 95 Q C 1.383 177.192 176.000 -0.319 0.000 0.981 95 Q CA 1.498 57.130 55.803 -0.286 0.000 0.856 95 Q CB 0.060 28.793 28.738 -0.008 0.000 0.902 95 Q HN 0.441 nan 8.270 nan 0.000 0.425 96 E N -0.771 119.289 120.200 -0.234 0.000 2.338 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 96 E C 0.917 177.234 176.600 -0.472 0.000 1.007 96 E CA 0.608 56.813 56.400 -0.324 0.000 0.849 96 E CB 0.011 29.504 29.700 -0.345 0.000 0.774 96 E HN 0.550 nan 8.360 nan 0.000 0.506 97 Y N -1.072 118.987 120.300 -0.402 0.000 2.632 97 Y HA -0.091 4.459 4.550 0.000 0.000 0.301 97 Y C 0.080 175.289 175.900 -1.152 0.000 1.172 97 Y CA 0.435 58.099 58.100 -0.726 0.000 1.328 97 Y CB 0.187 38.215 38.460 -0.721 0.000 1.016 97 Y HN 0.065 nan 8.280 nan 0.000 0.529 98 Y N -1.181 118.889 120.300 -0.384 0.000 2.517 98 Y HA 0.551 5.101 4.550 -0.000 0.000 0.330 98 Y C 0.924 176.728 175.900 -0.160 0.000 0.917 98 Y CA -0.405 57.521 58.100 -0.291 0.000 1.131 98 Y CB 1.110 39.280 38.460 -0.483 0.000 1.175 98 Y HN 0.017 nan 8.280 nan 0.000 0.620 99 G N -1.087 107.655 108.800 -0.097 0.000 3.845 99 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.198 99 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.198 99 G C -0.761 174.078 174.900 -0.100 0.000 0.890 99 G CA -0.362 44.705 45.100 -0.055 0.000 0.885 99 G HN -0.005 nan 8.290 nan 0.000 0.407 100 V N 3.183 122.996 119.914 -0.167 0.000 2.432 100 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 100 V C -0.813 175.170 176.094 -0.185 0.000 1.046 100 V CA -0.948 61.249 62.300 -0.171 0.000 0.945 100 V CB 1.540 33.237 31.823 -0.210 0.000 0.992 100 V HN 0.041 nan 8.190 nan 0.000 0.471 101 P HA -0.203 nan 4.420 nan 0.000 0.215 101 P C 1.785 178.993 177.300 -0.153 0.000 1.163 101 P CA 1.246 64.268 63.100 -0.130 0.000 0.894 101 P CB 0.234 31.879 31.700 -0.092 0.000 0.791 102 I N -1.134 119.349 120.570 -0.145 0.000 2.286 102 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 102 I C 2.246 178.250 176.117 -0.188 0.000 1.115 102 I CA 1.601 62.816 61.300 -0.141 0.000 1.392 102 I CB -0.225 37.709 38.000 -0.110 0.000 1.065 102 I HN -0.192 nan 8.210 nan 0.000 0.418 103 R N 0.257 120.595 120.500 -0.270 0.000 2.062 103 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 103 R C 1.900 178.024 176.300 -0.292 0.000 1.128 103 R CA 1.536 57.406 56.100 -0.383 0.000 0.960 103 R CB -0.941 28.907 30.300 -0.754 0.000 0.855 103 R HN 0.388 nan 8.270 nan 0.000 0.432 104 D N 0.999 121.204 120.400 -0.326 0.000 2.116 104 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 104 D C 1.929 178.004 176.300 -0.375 0.000 0.998 104 D CA 1.386 55.163 54.000 -0.371 0.000 0.836 104 D CB -0.213 40.423 40.800 -0.273 0.000 0.951 104 D HN 0.107 nan 8.370 nan 0.000 0.449 105 Q N 0.668 120.309 119.800 -0.264 0.000 2.084 105 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 105 Q C 1.925 177.777 176.000 -0.246 0.000 0.978 105 Q CA 1.966 57.635 55.803 -0.224 0.000 0.844 105 Q CB -0.521 28.129 28.738 -0.146 0.000 0.898 105 Q HN 0.206 nan 8.270 nan 0.000 0.426 106 A N 0.801 123.484 122.820 -0.228 0.000 1.908 106 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 106 A C 2.171 179.559 177.584 -0.327 0.000 1.181 106 A CA 1.899 53.808 52.037 -0.213 0.000 0.627 106 A CB -0.761 18.164 19.000 -0.124 0.000 0.818 106 A HN 0.485 nan 8.150 nan 0.000 0.445 107 R N -0.164 119.944 120.500 -0.653 0.000 2.075 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 107 R C 1.853 177.574 176.300 -0.965 0.000 1.126 107 R CA 1.787 57.062 56.100 -1.375 0.000 0.963 107 R CB -0.341 28.720 30.300 -2.066 0.000 0.858 107 R HN 0.596 nan 8.270 nan 0.000 0.435 108 E N 0.136 119.892 120.200 -0.740 0.000 2.265 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 108 E C 1.454 177.915 176.600 -0.231 0.000 0.996 108 E CA 1.291 57.364 56.400 -0.543 0.000 0.832 108 E CB -0.045 29.436 29.700 -0.366 0.000 0.756 108 E HN 0.540 nan 8.360 nan 0.000 0.491 109 N N 0.600 119.185 118.700 -0.191 0.000 2.381 109 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 109 N C -0.383 175.125 175.510 -0.004 0.000 1.025 109 N CA 0.248 53.256 53.050 -0.070 0.000 0.888 109 N CB 0.087 38.542 38.487 -0.054 0.000 0.965 109 N HN 0.075 nan 8.380 nan 0.000 0.438 110 Q N 0.178 119.987 119.800 0.016 0.000 2.452 110 Q HA -0.173 4.167 4.340 -0.000 0.000 0.318 110 Q C -1.036 175.019 176.000 0.091 0.000 1.386 110 Q CA 0.209 56.075 55.803 0.106 0.000 0.872 110 Q CB -1.709 27.087 28.738 0.097 0.000 1.151 110 Q HN 0.478 nan 8.270 nan 0.000 0.417 111 L N 0.061 121.358 121.223 0.122 0.000 2.371 111 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 111 L C 1.882 178.838 176.870 0.143 0.000 1.124 111 L CA 0.443 55.359 54.840 0.126 0.000 0.816 111 L CB 0.800 42.953 42.059 0.156 0.000 1.129 111 L HN 0.400 nan 8.230 nan 0.000 0.448 112 T N -2.992 111.643 114.554 0.136 0.000 3.081 112 T HA 0.053 4.402 4.350 -0.000 0.000 0.255 112 T C 0.536 175.439 174.700 0.338 0.000 1.113 112 T CA 0.294 62.510 62.100 0.193 0.000 1.082 112 T CB 0.060 68.996 68.868 0.113 0.000 0.939 112 T HN 0.586 nan 8.240 nan 0.000 0.506 113 S N -0.392 115.458 115.700 0.250 0.000 2.535 113 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 113 S C -1.873 172.869 174.600 0.237 0.000 1.149 113 S CA -0.956 57.370 58.200 0.210 0.000 0.888 113 S CB 1.973 65.251 63.200 0.129 0.000 1.110 113 S HN 0.377 nan 8.310 nan 0.000 0.463 114 Y N 2.531 122.856 120.300 0.042 0.000 2.519 114 Y HA 0.644 5.193 4.550 -0.000 0.000 0.336 114 Y C -1.553 174.341 175.900 -0.010 0.000 1.089 114 Y CA -0.446 57.666 58.100 0.019 0.000 1.025 114 Y CB 1.741 40.215 38.460 0.024 0.000 1.318 114 Y HN 1.156 nan 8.280 nan 0.000 0.452 115 N N 2.946 121.180 118.700 -0.777 0.000 2.396 115 N HA 0.735 5.475 4.740 -0.000 0.000 0.275 115 N C -2.358 172.728 175.510 -0.707 0.000 1.218 115 N CA -0.849 51.873 53.050 -0.547 0.000 0.812 115 N CB 2.686 41.000 38.487 -0.288 0.000 1.592 115 N HN 0.552 nan 8.380 nan 0.000 0.480 116 V N -0.768 118.940 119.914 -0.343 0.000 3.077 116 V HA 0.864 4.984 4.120 -0.000 0.000 0.299 116 V C -1.377 174.694 176.094 -0.039 0.000 1.276 116 V CA -0.594 61.599 62.300 -0.178 0.000 0.993 116 V CB 1.834 33.636 31.823 -0.036 0.000 1.076 116 V HN 1.211 nan 8.190 nan 0.000 0.434 117 A N 4.015 126.822 122.820 -0.022 0.000 2.324 117 A HA 0.839 5.159 4.320 -0.000 0.000 0.330 117 A C -0.161 177.479 177.584 0.092 0.000 1.165 117 A CA -0.519 51.510 52.037 -0.014 0.000 0.813 117 A CB 0.955 19.918 19.000 -0.061 0.000 1.197 117 A HN 1.185 nan 8.150 nan 0.000 0.484 118 N N 1.259 120.055 118.700 0.161 0.000 2.366 118 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 118 N C 1.037 176.613 175.510 0.110 0.000 1.275 118 N CA 0.115 53.286 53.050 0.202 0.000 0.964 118 N CB 0.249 38.951 38.487 0.359 0.000 1.167 118 N HN 0.568 nan 8.380 nan 0.000 0.568 119 A N -0.535 122.349 122.820 0.107 0.000 2.076 119 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 119 A C 1.663 179.281 177.584 0.057 0.000 1.160 119 A CA 1.304 53.383 52.037 0.070 0.000 0.653 119 A CB -0.632 18.408 19.000 0.066 0.000 0.801 119 A HN 0.740 nan 8.150 nan 0.000 0.455 120 K N -1.804 118.638 120.400 0.070 0.000 2.404 120 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 120 K C 1.021 177.633 176.600 0.020 0.000 1.023 120 K CA 0.459 56.776 56.287 0.050 0.000 1.094 120 K CB 0.116 32.658 32.500 0.071 0.000 0.841 120 K HN 0.621 nan 8.250 nan 0.000 0.523 121 G N 2.327 111.131 108.800 0.007 0.000 2.157 121 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 121 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 121 G C -0.080 174.767 174.900 -0.089 0.000 0.979 121 G CA -0.114 44.966 45.100 -0.032 0.000 0.650 121 G HN 0.318 nan 8.290 nan 0.000 0.529 122 R N 0.750 121.178 120.500 -0.119 0.000 2.340 122 R HA 0.483 4.823 4.340 -0.000 0.000 0.300 122 R C 0.340 176.327 176.300 -0.521 0.000 1.069 122 R CA -0.537 55.389 56.100 -0.290 0.000 0.984 122 R CB 0.335 30.470 30.300 -0.276 0.000 1.003 122 R HN 0.294 nan 8.270 nan 0.000 0.459 123 R N 3.872 124.038 120.500 -0.556 0.000 2.428 123 R HA 0.302 4.642 4.340 -0.000 0.000 0.294 123 R C -0.902 174.892 176.300 -0.844 0.000 1.000 123 R CA -0.312 55.469 56.100 -0.532 0.000 0.960 123 R CB 1.017 31.132 30.300 -0.309 0.000 1.076 123 R HN 0.403 nan 8.270 nan 0.000 0.475 124 F N 0.448 120.202 119.950 -0.326 0.000 2.532 124 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 124 F C 0.137 175.728 175.800 -0.348 0.000 1.089 124 F CA -0.869 56.851 58.000 -0.466 0.000 0.926 124 F CB 2.166 40.729 39.000 -0.727 0.000 1.168 124 F HN 0.492 nan 8.300 nan 0.000 0.459 125 A N 3.364 126.103 122.820 -0.136 0.000 2.449 125 A HA 0.882 5.202 4.320 -0.000 0.000 0.302 125 A C -1.280 176.275 177.584 -0.048 0.000 1.048 125 A CA -0.619 51.358 52.037 -0.101 0.000 0.708 125 A CB 1.191 20.124 19.000 -0.112 0.000 1.274 125 A HN 0.732 nan 8.150 nan 0.000 0.410 126 I N 1.552 122.123 120.570 0.001 0.000 2.433 126 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 126 I C -0.568 175.573 176.117 0.039 0.000 1.001 126 I CA -0.202 61.111 61.300 0.022 0.000 1.119 126 I CB 1.951 39.941 38.000 -0.015 0.000 1.289 126 I HN 0.670 nan 8.210 nan 0.000 0.438 127 E N 6.241 126.453 120.200 0.020 0.000 2.244 127 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 127 E C -1.603 175.027 176.600 0.050 0.000 0.884 127 E CA -0.804 55.632 56.400 0.060 0.000 0.777 127 E CB 1.960 31.681 29.700 0.035 0.000 1.197 127 E HN 0.377 nan 8.360 nan 0.000 0.416 128 Y N 1.663 122.026 120.300 0.104 0.000 2.465 128 Y HA -0.034 4.515 4.550 -0.000 0.000 0.331 128 Y C 1.994 177.940 175.900 0.076 0.000 1.102 128 Y CA 0.614 58.776 58.100 0.102 0.000 1.358 128 Y CB 0.944 39.464 38.460 0.100 0.000 1.213 128 Y HN 0.579 nan 8.280 nan 0.000 0.525 129 T N -1.543 113.131 114.554 0.201 0.000 3.044 129 T HA 0.151 4.501 4.350 -0.000 0.000 0.255 129 T C 0.186 174.970 174.700 0.140 0.000 1.073 129 T CA 0.112 62.294 62.100 0.137 0.000 1.125 129 T CB -0.012 68.913 68.868 0.095 0.000 0.908 129 T HN 0.213 nan 8.240 nan 0.000 0.480 130 V N 3.105 123.128 119.914 0.181 0.000 2.376 130 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 130 V C 1.008 177.206 176.094 0.174 0.000 1.015 130 V CA -0.310 62.080 62.300 0.150 0.000 0.834 130 V CB 1.341 33.240 31.823 0.126 0.000 1.001 130 V HN 0.584 nan 8.190 nan 0.000 0.428 131 T N -0.102 114.513 114.554 0.101 0.000 3.054 131 T HA 0.355 4.704 4.350 -0.000 0.000 0.255 131 T C 0.277 174.975 174.700 -0.003 0.000 1.035 131 T CA -0.110 61.999 62.100 0.015 0.000 0.941 131 T CB 0.359 69.238 68.868 0.018 0.000 1.026 131 T HN 0.511 nan 8.240 nan 0.000 0.533 132 E N 0.522 120.749 120.200 0.046 0.000 2.393 132 E HA 0.619 4.969 4.350 -0.000 0.000 0.273 132 E C 0.305 176.955 176.600 0.084 0.000 0.918 132 E CA -0.298 56.138 56.400 0.059 0.000 0.773 132 E CB 1.843 31.573 29.700 0.049 0.000 1.275 132 E HN 0.441 nan 8.360 nan 0.000 0.451 133 G N 1.789 110.651 108.800 0.103 0.000 2.685 133 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.387 133 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.387 133 G C -0.070 174.919 174.900 0.147 0.000 1.324 133 G CA -0.078 45.079 45.100 0.095 0.000 0.878 133 G HN 0.489 nan 8.290 nan 0.000 0.527 134 D N 0.472 120.904 120.400 0.053 0.000 2.234 134 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 134 D C 0.939 177.307 176.300 0.112 0.000 0.962 134 D CA 0.954 54.945 54.000 -0.015 0.000 0.855 134 D CB -0.009 40.679 40.800 -0.187 0.000 0.951 134 D HN 0.321 nan 8.370 nan 0.000 0.500 135 N N 1.040 119.793 118.700 0.089 0.000 2.609 135 N HA 0.243 4.983 4.740 -0.000 0.000 0.234 135 N C -0.539 175.042 175.510 0.119 0.000 1.001 135 N CA -0.144 52.961 53.050 0.091 0.000 0.926 135 N CB 1.519 40.035 38.487 0.050 0.000 1.130 135 N HN 0.060 nan 8.380 nan 0.000 0.510 136 L N 1.300 122.617 121.223 0.158 0.000 2.360 136 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 136 L C 0.506 177.499 176.870 0.205 0.000 1.057 136 L CA -0.498 54.467 54.840 0.207 0.000 0.803 136 L CB 1.169 43.384 42.059 0.260 0.000 1.207 136 L HN 0.104 nan 8.230 nan 0.000 0.445 137 K N 1.551 122.098 120.400 0.245 0.000 2.427 137 K HA 0.864 5.184 4.320 -0.000 0.000 0.252 137 K C -1.309 175.366 176.600 0.126 0.000 0.931 137 K CA -0.662 55.715 56.287 0.149 0.000 0.793 137 K CB 2.469 35.038 32.500 0.116 0.000 1.211 137 K HN 0.654 nan 8.250 nan 0.000 0.426 138 A N 2.492 125.293 122.820 -0.031 0.000 2.539 138 A HA 0.521 4.841 4.320 -0.000 0.000 0.296 138 A C -1.413 176.166 177.584 -0.008 0.000 1.073 138 A CA -0.952 50.992 52.037 -0.155 0.000 0.700 138 A CB 1.114 19.773 19.000 -0.568 0.000 1.296 138 A HN 0.856 nan 8.150 nan 0.000 0.405 139 N N 0.086 118.813 118.700 0.044 0.000 2.430 139 N HA 0.518 5.258 4.740 -0.000 0.000 0.292 139 N C -1.159 174.433 175.510 0.137 0.000 1.051 139 N CA -0.516 52.630 53.050 0.161 0.000 0.917 139 N CB 1.938 40.505 38.487 0.133 0.000 1.164 139 N HN 0.485 nan 8.380 nan 0.000 0.484 140 L N 3.960 125.292 121.223 0.182 0.000 2.298 140 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 140 L C -1.370 175.551 176.870 0.086 0.000 1.013 140 L CA -0.375 54.540 54.840 0.125 0.000 0.824 140 L CB 0.615 42.767 42.059 0.155 0.000 1.221 140 L HN 0.504 nan 8.230 nan 0.000 0.418 141 I N 6.482 127.052 120.570 0.001 0.000 2.389 141 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 141 I C -0.587 175.442 176.117 -0.148 0.000 0.999 141 I CA -0.402 60.883 61.300 -0.025 0.000 1.129 141 I CB 1.624 39.591 38.000 -0.055 0.000 1.288 141 I HN 0.483 nan 8.210 nan 0.000 0.444 142 I N 5.690 126.165 120.570 -0.159 0.000 2.307 142 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 142 I C 0.949 176.906 176.117 -0.268 0.000 1.021 142 I CA -0.118 61.011 61.300 -0.286 0.000 1.224 142 I CB 1.267 39.087 38.000 -0.299 0.000 1.376 142 I HN 0.639 nan 8.210 nan 0.000 0.470 143 G N 0.000 108.553 108.800 -0.412 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 44.922 45.100 -0.297 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925