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_D 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 0.000 174.595 174.700 -0.175 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 Y N 1.840 122.150 120.300 0.017 0.000 2.409 3 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 3 Y C 1.005 176.895 175.900 -0.017 0.000 1.033 3 Y CA -0.629 57.480 58.100 0.015 0.000 1.094 3 Y CB 2.047 40.526 38.460 0.033 0.000 1.210 3 Y HN 0.709 nan 8.280 nan 0.000 0.456 4 T N 0.894 115.530 114.554 0.138 0.000 2.887 4 T HA 0.806 5.156 4.350 0.000 0.000 0.288 4 T C -0.900 173.841 174.700 0.068 0.000 1.021 4 T CA -0.729 61.402 62.100 0.051 0.000 1.000 4 T CB 1.205 70.082 68.868 0.015 0.000 1.034 4 T HN 0.472 nan 8.240 nan 0.000 0.467 5 I N 2.320 122.882 120.570 -0.013 0.000 2.439 5 I HA 0.324 4.495 4.170 0.000 0.000 0.283 5 I C -0.213 175.862 176.117 -0.070 0.000 1.023 5 I CA -0.763 60.532 61.300 -0.008 0.000 1.100 5 I CB 2.081 40.069 38.000 -0.021 0.000 1.238 5 I HN 0.649 nan 8.210 nan 0.000 0.445 6 S N 7.080 122.768 115.700 -0.020 0.000 2.457 6 S HA 0.632 5.102 4.470 0.000 0.000 0.289 6 S C -0.272 174.307 174.600 -0.035 0.000 1.163 6 S CA -0.417 57.778 58.200 -0.008 0.000 1.078 6 S CB 0.990 64.201 63.200 0.017 0.000 0.987 6 S HN 0.346 nan 8.310 nan 0.000 0.482 7 I N 3.330 123.896 120.570 -0.008 0.000 2.418 7 I HA 0.388 4.558 4.170 0.000 0.000 0.287 7 I C 0.032 176.195 176.117 0.078 0.000 1.008 7 I CA -0.519 60.764 61.300 -0.028 0.000 1.104 7 I CB 1.454 39.360 38.000 -0.157 0.000 1.264 7 I HN 0.362 nan 8.210 nan 0.000 0.438 8 R N 5.106 125.642 120.500 0.060 0.000 2.294 8 R HA 0.604 4.944 4.340 0.000 0.000 0.319 8 R C -1.043 175.242 176.300 -0.025 0.000 0.984 8 R CA -0.741 55.359 56.100 -0.001 0.000 0.861 8 R CB 1.754 32.065 30.300 0.019 0.000 1.104 8 R HN 0.318 nan 8.270 nan 0.000 0.451 9 V N 4.636 124.488 119.914 -0.103 0.000 2.407 9 V HA 0.234 4.355 4.120 0.000 0.000 0.278 9 V C -0.797 175.129 176.094 -0.279 0.000 1.037 9 V CA -0.552 61.699 62.300 -0.082 0.000 0.900 9 V CB 0.631 32.466 31.823 0.021 0.000 0.983 9 V HN 0.608 nan 8.190 nan 0.000 0.459 10 Y N 3.172 123.465 120.300 -0.012 0.000 2.388 10 Y HA 0.439 4.990 4.550 0.001 0.000 0.328 10 Y C 0.354 176.240 175.900 -0.024 0.000 0.963 10 Y CA -0.405 57.692 58.100 -0.004 0.000 1.240 10 Y CB 1.451 39.904 38.460 -0.011 0.000 1.118 10 Y HN 0.565 nan 8.280 nan 0.000 0.484 11 Q N 2.077 121.947 119.800 0.117 0.000 2.421 11 Q HA 0.141 4.482 4.340 0.000 0.000 0.242 11 Q C 0.844 176.920 176.000 0.128 0.000 1.024 11 Q CA -0.150 55.717 55.803 0.106 0.000 0.891 11 Q CB 0.867 29.689 28.738 0.141 0.000 1.222 11 Q HN 0.916 nan 8.270 nan 0.000 0.483 12 T N -0.838 113.767 114.554 0.086 0.000 3.014 12 T HA 0.052 4.402 4.350 0.000 0.000 0.263 12 T C 0.582 175.321 174.700 0.065 0.000 1.078 12 T CA 0.408 62.549 62.100 0.068 0.000 1.135 12 T CB 0.263 69.140 68.868 0.015 0.000 0.895 12 T HN 0.391 nan 8.240 nan 0.000 0.480 13 T N 4.066 118.667 114.554 0.078 0.000 2.809 13 T HA 0.460 4.810 4.350 0.000 0.000 0.284 13 T C -2.470 172.300 174.700 0.116 0.000 0.992 13 T CA -1.358 60.787 62.100 0.075 0.000 0.957 13 T CB 1.881 70.777 68.868 0.047 0.000 0.942 13 T HN 0.048 nan 8.240 nan 0.000 0.439 14 P HA 0.081 nan 4.420 nan 0.000 0.285 14 P C -0.433 176.926 177.300 0.098 0.000 1.521 14 P CA -0.029 63.134 63.100 0.105 0.000 0.792 14 P CB 0.019 31.760 31.700 0.069 0.000 1.613 15 K N 0.946 121.412 120.400 0.110 0.000 2.394 15 K HA 0.524 4.844 4.320 0.000 0.000 0.260 15 K C 0.722 177.398 176.600 0.126 0.000 0.967 15 K CA -0.220 56.124 56.287 0.095 0.000 0.855 15 K CB 2.055 34.596 32.500 0.069 0.000 1.101 15 K HN 0.256 nan 8.250 nan 0.000 0.433 16 G N 2.197 111.057 108.800 0.100 0.000 2.846 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.660 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.660 16 G C -1.307 173.705 174.900 0.187 0.000 1.464 16 G CA -0.763 44.379 45.100 0.071 0.000 0.891 16 G HN 0.460 nan 8.290 nan 0.000 0.552 17 F N 0.393 120.288 119.950 -0.091 0.000 2.617 17 F HA 0.703 5.230 4.527 0.000 0.000 0.325 17 F C -0.671 175.086 175.800 -0.071 0.000 1.179 17 F CA -1.785 56.218 58.000 0.004 0.000 0.965 17 F CB 1.094 40.111 39.000 0.029 0.000 1.232 17 F HN 0.434 nan 8.300 nan 0.000 0.461 18 F N 6.042 125.716 119.950 -0.460 0.000 2.411 18 F HA 0.509 5.036 4.527 0.000 0.000 0.355 18 F C 0.456 175.930 175.800 -0.543 0.000 1.117 18 F CA -0.393 57.426 58.000 -0.301 0.000 1.139 18 F CB 0.919 39.910 39.000 -0.015 0.000 1.120 18 F HN 0.448 nan 8.300 nan 0.000 0.493 19 R N 4.336 124.775 120.500 -0.102 0.000 2.778 19 R HA 0.647 4.987 4.340 0.000 0.000 0.277 19 R C -3.196 173.082 176.300 -0.035 0.000 0.977 19 R CA -2.213 53.861 56.100 -0.043 0.000 0.950 19 R CB 1.596 31.909 30.300 0.023 0.000 1.165 19 R HN 0.208 nan 8.270 nan 0.000 0.474 20 P HA 0.015 nan 4.420 nan 0.000 0.281 20 P C 0.402 177.447 177.300 -0.426 0.000 1.252 20 P CA -0.400 62.278 63.100 -0.704 0.000 0.778 20 P CB 1.551 32.935 31.700 -0.526 0.000 0.895 21 V N -0.441 119.179 119.914 -0.490 0.000 3.451 21 V HA 0.450 4.571 4.120 0.000 0.000 0.288 21 V C 0.265 176.196 176.094 -0.272 0.000 1.502 21 V CA 0.261 62.388 62.300 -0.289 0.000 1.026 21 V CB -0.164 31.530 31.823 -0.214 0.000 0.840 21 V HN 0.519 nan 8.190 nan 0.000 0.437 22 E N 1.315 121.290 120.200 -0.375 0.000 2.400 22 E HA 0.553 4.903 4.350 0.000 0.000 0.285 22 E C -1.487 174.871 176.600 -0.403 0.000 1.005 22 E CA -0.675 55.546 56.400 -0.298 0.000 0.816 22 E CB 2.124 31.691 29.700 -0.221 0.000 1.220 22 E HN 0.585 nan 8.360 nan 0.000 0.426 23 R N 0.933 121.239 120.500 -0.323 0.000 2.522 23 R HA 0.551 4.891 4.340 0.000 0.000 0.283 23 R C -1.230 175.014 176.300 -0.093 0.000 1.074 23 R CA -0.759 55.069 56.100 -0.454 0.000 0.925 23 R CB 1.693 31.487 30.300 -0.843 0.000 1.205 23 R HN 0.476 nan 8.270 nan 0.000 0.436 24 T N -0.349 114.277 114.554 0.120 0.000 2.930 24 T HA 0.533 4.883 4.350 0.000 0.000 0.290 24 T C -0.569 174.409 174.700 0.463 0.000 1.052 24 T CA -1.007 61.255 62.100 0.270 0.000 1.017 24 T CB 1.855 70.838 68.868 0.192 0.000 1.137 24 T HN 0.582 nan 8.240 nan 0.000 0.511 25 N N 0.920 119.811 118.700 0.318 0.000 2.346 25 N HA 0.185 4.925 4.740 0.000 0.000 0.289 25 N C -1.115 174.544 175.510 0.247 0.000 1.027 25 N CA -0.525 52.676 53.050 0.252 0.000 0.864 25 N CB 2.293 40.862 38.487 0.136 0.000 1.370 25 N HN 0.748 nan 8.380 nan 0.000 0.481 26 W N 3.504 124.834 121.300 0.049 0.000 2.184 26 W HA 0.079 4.740 4.660 0.000 0.000 0.338 26 W C 1.134 177.601 176.519 -0.086 0.000 1.257 26 W CA -0.260 57.052 57.345 -0.055 0.000 1.243 26 W CB 1.026 30.415 29.460 -0.118 0.000 1.122 26 W HN 0.605 nan 8.180 nan 0.000 0.585 27 K N 2.935 122.634 120.400 -1.170 0.000 2.365 27 K HA -0.035 4.285 4.320 0.000 0.000 0.197 27 K C 0.429 176.747 176.600 -0.469 0.000 1.042 27 K CA 0.309 56.134 56.287 -0.770 0.000 0.987 27 K CB -0.247 31.754 32.500 -0.832 0.000 0.779 27 K HN 0.426 nan 8.250 nan 0.000 0.484 28 Y N 1.116 120.956 120.300 -0.765 0.000 2.335 28 Y HA 0.085 4.635 4.550 0.000 0.000 0.348 28 Y C 1.194 177.019 175.900 -0.125 0.000 1.280 28 Y CA -0.323 57.592 58.100 -0.308 0.000 1.504 28 Y CB 0.418 38.822 38.460 -0.093 0.000 1.366 28 Y HN 0.278 nan 8.280 nan 0.000 0.621 29 A N 2.314 125.189 122.820 0.092 0.000 2.704 29 A HA -0.329 3.991 4.320 0.000 0.000 0.299 29 A C 0.618 178.228 177.584 0.044 0.000 1.507 29 A CA 0.876 52.953 52.037 0.066 0.000 0.776 29 A CB -2.063 17.005 19.000 0.114 0.000 1.027 29 A HN 0.973 nan 8.150 nan 0.000 0.475 30 N N -2.979 115.726 118.700 0.007 0.000 2.800 30 N HA -0.182 4.558 4.740 0.000 0.000 0.250 30 N C 1.302 176.803 175.510 -0.014 0.000 1.078 30 N CA 2.179 55.225 53.050 -0.006 0.000 0.804 30 N CB -1.532 36.959 38.487 0.007 0.000 1.135 30 N HN 2.643 nan 8.380 nan 0.000 0.565 31 G N -1.058 107.727 108.800 -0.025 0.000 2.569 31 G HA2 0.195 4.156 3.960 0.000 0.000 0.259 31 G HA3 0.195 4.156 3.960 0.000 0.000 0.259 31 G C 0.181 175.075 174.900 -0.009 0.000 1.263 31 G CA 0.315 45.394 45.100 -0.036 0.000 0.928 31 G HN 1.285 nan 8.290 nan 0.000 0.572 32 G N -2.802 105.985 108.800 -0.022 0.000 2.495 32 G HA2 0.940 4.901 3.960 0.000 0.000 0.294 32 G HA3 0.940 4.901 3.960 0.000 0.000 0.294 32 G C -0.538 174.325 174.900 -0.062 0.000 1.397 32 G CA 0.864 45.932 45.100 -0.054 0.000 0.790 32 G HN 2.441 nan 8.290 nan 0.000 0.486 33 T N -2.986 111.496 114.554 -0.119 0.000 2.896 33 T HA 0.681 5.031 4.350 0.000 0.000 0.297 33 T C -1.655 172.940 174.700 -0.176 0.000 1.108 33 T CA -0.710 61.353 62.100 -0.062 0.000 1.004 33 T CB 2.140 71.006 68.868 -0.004 0.000 1.159 33 T HN 0.576 nan 8.240 nan 0.000 0.499 34 W N 0.766 122.092 121.300 0.043 0.000 2.478 34 W HA 0.610 5.270 4.660 0.000 0.000 0.318 34 W C -0.346 176.199 176.519 0.043 0.000 1.062 34 W CA -0.291 57.085 57.345 0.052 0.000 1.210 34 W CB 1.555 31.054 29.460 0.065 0.000 1.325 34 W HN 0.618 nan 8.180 nan 0.000 0.496 35 D N 1.912 122.490 120.400 0.298 0.000 2.575 35 D HA 0.183 4.823 4.640 0.000 0.000 0.236 35 D C -1.076 175.309 176.300 0.143 0.000 1.075 35 D CA -0.733 53.369 54.000 0.170 0.000 0.860 35 D CB 2.277 43.127 40.800 0.082 0.000 1.475 35 D HN 0.348 nan 8.370 nan 0.000 0.474 36 E N 0.715 120.942 120.200 0.045 0.000 2.130 36 E HA 0.393 4.743 4.350 0.000 0.000 0.284 36 E C -0.886 175.680 176.600 -0.056 0.000 1.018 36 E CA -0.487 55.870 56.400 -0.073 0.000 0.817 36 E CB 1.683 31.315 29.700 -0.114 0.000 1.078 36 E HN 0.034 nan 8.360 nan 0.000 0.396 37 V N 4.816 124.687 119.914 -0.071 0.000 2.447 37 V HA 0.250 4.371 4.120 0.000 0.000 0.292 37 V C 0.056 176.116 176.094 -0.057 0.000 1.021 37 V CA -0.809 61.466 62.300 -0.043 0.000 0.850 37 V CB 1.183 32.997 31.823 -0.014 0.000 1.005 37 V HN 0.804 nan 8.190 nan 0.000 0.426 38 R N 3.270 123.740 120.500 -0.050 0.000 3.416 38 R HA -0.217 4.124 4.340 0.000 0.000 0.263 38 R C 1.209 177.468 176.300 -0.068 0.000 1.053 38 R CA 0.781 56.854 56.100 -0.046 0.000 0.705 38 R CB -1.492 28.792 30.300 -0.027 0.000 1.124 38 R HN 1.644 nan 8.270 nan 0.000 0.444 39 G N -0.847 107.891 108.800 -0.103 0.000 2.148 39 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 39 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 39 G C -0.091 174.690 174.900 -0.198 0.000 0.981 39 G CA 0.723 45.739 45.100 -0.140 0.000 0.670 39 G HN 0.532 nan 8.290 nan 0.000 0.528 40 E N -1.155 118.926 120.200 -0.199 0.000 2.299 40 E HA 0.572 4.923 4.350 0.000 0.000 0.265 40 E C -1.026 175.432 176.600 -0.237 0.000 0.911 40 E CA -1.074 55.225 56.400 -0.168 0.000 0.789 40 E CB 1.249 30.922 29.700 -0.045 0.000 1.246 40 E HN 0.224 nan 8.360 nan 0.000 0.427 41 Y N 0.441 120.781 120.300 0.067 0.000 2.383 41 Y HA 0.274 4.824 4.550 0.000 0.000 0.344 41 Y C -0.124 175.905 175.900 0.216 0.000 0.986 41 Y CA -0.673 57.530 58.100 0.172 0.000 1.175 41 Y CB 0.927 39.471 38.460 0.139 0.000 1.152 41 Y HN 0.124 nan 8.280 nan 0.000 0.511 42 V N 5.904 126.010 119.914 0.321 0.000 2.357 42 V HA 0.241 4.362 4.120 0.000 0.000 0.284 42 V C -0.583 175.482 176.094 -0.048 0.000 1.018 42 V CA -0.812 61.556 62.300 0.113 0.000 0.841 42 V CB 1.377 33.227 31.823 0.045 0.000 0.991 42 V HN 0.510 nan 8.190 nan 0.000 0.437 43 L N 5.699 126.685 121.223 -0.396 0.000 2.264 43 L HA 0.653 4.993 4.340 0.000 0.000 0.289 43 L C 0.223 176.865 176.870 -0.381 0.000 1.044 43 L CA 0.824 55.160 54.840 -0.839 0.000 0.807 43 L CB 1.401 42.720 42.059 -1.234 0.000 1.192 43 L HN 0.686 nan 8.230 nan 0.000 0.425 44 T N 6.757 121.131 114.554 -0.299 0.000 2.823 44 T HA 0.676 5.026 4.350 0.000 0.000 0.279 44 T C -0.277 174.360 174.700 -0.105 0.000 0.998 44 T CA -0.332 61.689 62.100 -0.131 0.000 0.994 44 T CB 1.079 69.900 68.868 -0.077 0.000 0.960 44 T HN 0.582 nan 8.240 nan 0.000 0.448 45 M N 1.265 120.859 119.600 -0.010 0.000 2.446 45 M HA 0.421 4.901 4.480 0.000 0.000 0.294 45 M C 1.384 177.740 176.300 0.093 0.000 1.158 45 M CA -0.888 54.433 55.300 0.036 0.000 0.899 45 M CB 2.180 34.818 32.600 0.064 0.000 1.687 45 M HN 0.758 nan 8.290 nan 0.000 0.455 46 G N 1.129 109.974 108.800 0.074 0.000 2.470 46 G HA2 0.333 4.293 3.960 0.000 0.000 0.220 46 G HA3 0.333 4.293 3.960 0.000 0.000 0.220 46 G C 0.485 175.460 174.900 0.125 0.000 1.121 46 G CA 0.839 45.983 45.100 0.073 0.000 0.766 46 G HN 0.882 nan 8.290 nan 0.000 0.553 47 G N -1.453 107.466 108.800 0.198 0.000 2.489 47 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 47 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 47 G C -0.964 174.106 174.900 0.285 0.000 1.311 47 G CA 0.264 45.545 45.100 0.302 0.000 0.813 47 G HN 0.409 nan 8.290 nan 0.000 0.480 48 S N -0.936 114.910 115.700 0.244 0.000 2.549 48 S HA 0.498 4.968 4.470 0.000 0.000 0.279 48 S C 1.248 175.826 174.600 -0.037 0.000 1.321 48 S CA 1.499 59.653 58.200 -0.077 0.000 1.054 48 S CB 0.446 63.471 63.200 -0.292 0.000 0.899 48 S HN 2.543 nan 8.310 nan 0.000 0.497 49 G N 2.353 111.178 108.800 0.043 0.000 2.164 49 G HA2 -0.108 3.853 3.960 0.000 0.000 0.154 49 G HA3 -0.108 3.853 3.960 0.000 0.000 0.154 49 G C 0.116 175.275 174.900 0.431 0.000 1.014 49 G CA 0.134 45.361 45.100 0.211 0.000 0.683 49 G HN 1.035 nan 8.290 nan 0.000 0.500 50 T N -0.701 114.083 114.554 0.383 0.000 2.645 50 T HA 0.902 5.253 4.350 0.000 0.000 0.273 50 T C -0.168 174.800 174.700 0.447 0.000 0.960 50 T CA 1.113 63.492 62.100 0.465 0.000 1.051 50 T CB 1.779 70.832 68.868 0.308 0.000 1.366 50 T HN 1.706 nan 8.240 nan 0.000 0.536 51 S N -1.257 114.677 115.700 0.391 0.000 2.636 51 S HA 0.773 5.243 4.470 0.000 0.000 0.266 51 S C -0.635 174.098 174.600 0.222 0.000 1.147 51 S CA -0.394 57.955 58.200 0.248 0.000 0.815 51 S CB 1.061 64.465 63.200 0.339 0.000 1.119 51 S HN 1.309 nan 8.310 nan 0.000 0.470 52 G N -0.094 108.818 108.800 0.187 0.000 2.696 52 G HA2 0.657 4.617 3.960 0.000 0.000 0.295 52 G HA3 0.657 4.617 3.960 0.000 0.000 0.295 52 G C -1.396 173.833 174.900 0.548 0.000 1.398 52 G CA -0.681 44.661 45.100 0.403 0.000 0.920 52 G HN 0.879 nan 8.290 nan 0.000 0.492 53 S N -0.430 115.578 115.700 0.514 0.000 2.536 53 S HA 0.725 5.195 4.470 0.000 0.000 0.298 53 S C -0.546 174.081 174.600 0.045 0.000 1.083 53 S CA -0.536 57.829 58.200 0.275 0.000 0.995 53 S CB 1.507 64.806 63.200 0.166 0.000 1.058 53 S HN 0.523 nan 8.310 nan 0.000 0.488 54 L N 2.125 123.313 121.223 -0.057 0.000 2.346 54 L HA 0.663 5.003 4.340 0.000 0.000 0.274 54 L C -0.033 176.644 176.870 -0.321 0.000 1.007 54 L CA -0.765 53.855 54.840 -0.366 0.000 0.818 54 L CB 1.622 43.409 42.059 -0.454 0.000 1.284 54 L HN 0.494 nan 8.230 nan 0.000 0.424 55 R N 1.738 121.918 120.500 -0.532 0.000 2.562 55 R HA 0.686 5.026 4.340 0.000 0.000 0.298 55 R C -1.763 174.061 176.300 -0.793 0.000 0.961 55 R CA -0.399 55.396 56.100 -0.507 0.000 0.881 55 R CB 1.235 31.337 30.300 -0.329 0.000 1.159 55 R HN 0.389 nan 8.270 nan 0.000 0.450 56 F N 2.826 122.312 119.950 -0.774 0.000 2.551 56 F HA 0.510 5.038 4.527 0.001 0.000 0.316 56 F C -0.543 175.114 175.800 -0.239 0.000 1.089 56 F CA -0.803 56.867 58.000 -0.549 0.000 0.915 56 F CB 2.357 40.933 39.000 -0.707 0.000 1.186 56 F HN 0.082 nan 8.300 nan 0.000 0.456 57 V N 1.614 121.572 119.914 0.073 0.000 2.588 57 V HA 0.456 4.576 4.120 0.000 0.000 0.304 57 V C -0.690 175.336 176.094 -0.112 0.000 1.042 57 V CA -0.787 61.529 62.300 0.027 0.000 0.877 57 V CB 2.063 33.855 31.823 -0.051 0.000 0.996 57 V HN 0.728 nan 8.190 nan 0.000 0.425 58 S N 2.589 118.060 115.700 -0.382 0.000 2.528 58 S HA 0.250 4.720 4.470 0.000 0.000 0.303 58 S C 1.131 175.584 174.600 -0.244 0.000 1.123 58 S CA -0.305 57.560 58.200 -0.557 0.000 1.138 58 S CB 1.135 63.553 63.200 -1.302 0.000 0.984 58 S HN 0.749 nan 8.310 nan 0.000 0.474 59 S N 3.663 119.293 115.700 -0.117 0.000 2.402 59 S HA -0.081 4.390 4.470 0.000 0.000 0.229 59 S C 1.254 175.828 174.600 -0.042 0.000 1.021 59 S CA 1.190 59.357 58.200 -0.055 0.000 0.974 59 S CB -0.221 62.966 63.200 -0.021 0.000 0.800 59 S HN 0.777 nan 8.310 nan 0.000 0.484 60 D N 0.708 121.083 120.400 -0.041 0.000 2.178 60 D HA -0.062 4.578 4.640 0.000 0.000 0.201 60 D C 1.904 178.189 176.300 -0.025 0.000 0.980 60 D CA 1.619 55.607 54.000 -0.020 0.000 0.842 60 D CB -0.213 40.587 40.800 0.000 0.000 0.948 60 D HN 0.586 nan 8.370 nan 0.000 0.472 61 T N -3.324 111.198 114.554 -0.054 0.000 3.084 61 T HA 0.138 4.488 4.350 0.000 0.000 0.270 61 T C 0.211 174.906 174.700 -0.009 0.000 1.008 61 T CA -0.037 62.048 62.100 -0.026 0.000 0.900 61 T CB 0.545 69.401 68.868 -0.019 0.000 1.084 61 T HN -0.167 nan 8.240 nan 0.000 0.538 62 D N 1.339 121.726 120.400 -0.022 0.000 2.699 62 D HA -0.150 4.491 4.640 0.000 0.000 0.239 62 D C -0.452 175.873 176.300 0.042 0.000 1.136 62 D CA 0.851 54.854 54.000 0.004 0.000 0.668 62 D CB -1.240 39.570 40.800 0.017 0.000 1.060 62 D HN 0.778 nan 8.370 nan 0.000 0.429 63 E N -0.533 119.685 120.200 0.031 0.000 2.277 63 E HA 0.761 5.112 4.350 0.000 0.000 0.266 63 E C -0.311 176.431 176.600 0.238 0.000 0.901 63 E CA -0.642 55.869 56.400 0.185 0.000 0.782 63 E CB 1.876 31.773 29.700 0.328 0.000 1.228 63 E HN 0.252 nan 8.360 nan 0.000 0.424 64 S N 0.703 116.631 115.700 0.380 0.000 2.595 64 S HA 0.753 5.224 4.470 0.000 0.000 0.270 64 S C -1.309 173.424 174.600 0.221 0.000 1.145 64 S CA -1.072 57.305 58.200 0.296 0.000 0.825 64 S CB 0.959 64.212 63.200 0.088 0.000 1.107 64 S HN 0.569 nan 8.310 nan 0.000 0.461 65 F N -1.572 118.318 119.950 -0.101 0.000 2.741 65 F HA 0.844 5.371 4.527 0.001 0.000 0.311 65 F C -2.188 173.533 175.800 -0.133 0.000 1.149 65 F CA -1.226 56.611 58.000 -0.272 0.000 0.930 65 F CB 0.917 39.435 39.000 -0.804 0.000 1.312 65 F HN 0.517 nan 8.300 nan 0.000 0.450 66 V N 1.951 121.889 119.914 0.040 0.000 2.487 66 V HA 0.840 4.960 4.120 0.000 0.000 0.298 66 V C -0.343 175.843 176.094 0.153 0.000 1.028 66 V CA -0.525 61.779 62.300 0.006 0.000 0.860 66 V CB 1.254 33.085 31.823 0.015 0.000 0.991 66 V HN 1.175 nan 8.190 nan 0.000 0.427 67 A N 3.405 126.303 122.820 0.129 0.000 2.303 67 A HA 0.837 5.158 4.320 0.000 0.000 0.320 67 A C -0.043 177.418 177.584 -0.205 0.000 1.192 67 A CA -0.415 51.619 52.037 -0.004 0.000 0.821 67 A CB 1.018 20.111 19.000 0.154 0.000 1.188 67 A HN 0.722 nan 8.150 nan 0.000 0.492 68 T N 2.296 116.553 114.554 -0.494 0.000 2.841 68 T HA 0.704 5.054 4.350 0.000 0.000 0.283 68 T C -1.065 173.018 174.700 -1.027 0.000 1.000 68 T CA 0.044 61.834 62.100 -0.516 0.000 0.977 68 T CB 0.510 69.108 68.868 -0.450 0.000 0.979 68 T HN 0.370 nan 8.240 nan 0.000 0.446 69 F N 0.710 120.397 119.950 -0.439 0.000 2.565 69 F HA 0.839 5.366 4.527 0.000 0.000 0.313 69 F C 0.689 176.056 175.800 -0.722 0.000 1.091 69 F CA -0.667 57.008 58.000 -0.542 0.000 0.915 69 F CB 2.392 41.301 39.000 -0.151 0.000 1.208 69 F HN 0.861 nan 8.300 nan 0.000 0.453 70 G N 0.215 108.523 108.800 -0.820 0.000 2.554 70 G HA2 0.589 4.549 3.960 0.000 0.000 0.306 70 G HA3 0.589 4.549 3.960 0.000 0.000 0.306 70 G C -2.404 172.328 174.900 -0.279 0.000 1.320 70 G CA -0.753 44.059 45.100 -0.480 0.000 0.800 70 G HN 0.496 nan 8.290 nan 0.000 0.481 71 V N 0.520 120.463 119.914 0.050 0.000 2.531 71 V HA 0.594 4.714 4.120 0.000 0.000 0.301 71 V C -1.014 175.226 176.094 0.243 0.000 1.034 71 V CA -0.655 61.655 62.300 0.016 0.000 0.865 71 V CB 1.466 32.969 31.823 -0.533 0.000 0.995 71 V HN 0.962 nan 8.190 nan 0.000 0.424 72 H N 4.860 124.029 119.070 0.166 0.000 2.589 72 H HA 0.464 5.020 4.556 0.000 0.000 0.335 72 H C 0.426 175.684 175.328 -0.115 0.000 1.019 72 H CA -0.335 55.709 56.048 -0.006 0.000 1.213 72 H CB 0.819 30.488 29.762 -0.156 0.000 1.472 72 H HN 0.623 nan 8.280 nan 0.000 0.508 73 N N 4.711 122.965 118.700 -0.744 0.000 2.699 73 N HA -0.278 4.462 4.740 0.000 0.000 0.256 73 N C -0.720 174.591 175.510 -0.331 0.000 0.993 73 N CA 1.612 54.257 53.050 -0.675 0.000 0.759 73 N CB -1.538 36.642 38.487 -0.512 0.000 0.906 73 N HN 0.885 nan 8.380 nan 0.000 0.541 74 Y N -4.331 115.930 120.300 -0.065 0.000 4.668 74 Y HA -0.360 4.191 4.550 0.001 0.000 0.234 74 Y C 0.481 176.384 175.900 0.005 0.000 1.056 74 Y CA 1.148 59.254 58.100 0.009 0.000 2.025 74 Y CB -1.796 36.708 38.460 0.073 0.000 1.613 74 Y HN 0.267 nan 8.280 nan 0.000 0.653 75 K N 1.081 121.506 120.400 0.042 0.000 2.422 75 K HA 0.516 4.836 4.320 0.000 0.000 0.251 75 K C -0.133 176.472 176.600 0.009 0.000 0.933 75 K CA -1.286 55.022 56.287 0.036 0.000 0.798 75 K CB 1.447 33.982 32.500 0.058 0.000 1.238 75 K HN 0.080 nan 8.250 nan 0.000 0.428 76 R N 2.847 123.293 120.500 -0.088 0.000 2.643 76 R HA 0.238 4.578 4.340 0.000 0.000 0.270 76 R C -0.748 175.537 176.300 -0.026 0.000 1.061 76 R CA -0.056 55.936 56.100 -0.180 0.000 1.107 76 R CB 0.281 30.233 30.300 -0.580 0.000 0.999 76 R HN 0.795 nan 8.270 nan 0.000 0.460 77 W N 1.310 122.548 121.300 -0.103 0.000 3.032 77 W HA 0.604 5.264 4.660 0.000 0.000 0.341 77 W C -1.524 175.037 176.519 0.069 0.000 1.202 77 W CA -1.278 56.035 57.345 -0.052 0.000 1.132 77 W CB 0.656 30.053 29.460 -0.104 0.000 1.465 77 W HN 0.916 nan 8.180 nan 0.000 0.576 78 C N 0.724 120.123 119.300 0.165 0.000 3.285 78 C HA 0.779 5.239 4.460 0.000 0.000 0.325 78 C C -1.465 173.473 174.990 -0.085 0.000 1.304 78 C CA -0.413 58.510 59.018 -0.159 0.000 1.319 78 C CB 1.567 29.317 27.740 0.017 0.000 1.640 78 C HN 0.814 nan 8.230 nan 0.000 0.477 79 D N -0.178 120.064 120.400 -0.263 0.000 2.654 79 D HA 0.745 5.385 4.640 0.000 0.000 0.231 79 D C -1.490 174.773 176.300 -0.062 0.000 1.239 79 D CA -0.339 53.550 54.000 -0.185 0.000 0.790 79 D CB 1.760 42.556 40.800 -0.007 0.000 1.480 79 D HN 0.774 nan 8.370 nan 0.000 0.442 80 I N 1.551 122.200 120.570 0.133 0.000 2.498 80 I HA 0.528 4.699 4.170 0.000 0.000 0.290 80 I C -0.712 175.524 176.117 0.199 0.000 1.032 80 I CA -1.038 60.365 61.300 0.172 0.000 1.073 80 I CB 2.124 40.221 38.000 0.160 0.000 1.251 80 I HN 0.092 nan 8.210 nan 0.000 0.426 81 V N 4.241 124.243 119.914 0.147 0.000 2.604 81 V HA 0.690 4.810 4.120 0.000 0.000 0.305 81 V C -0.118 176.028 176.094 0.086 0.000 1.043 81 V CA -0.310 62.056 62.300 0.111 0.000 0.888 81 V CB 1.992 33.859 31.823 0.074 0.000 0.995 81 V HN 0.877 nan 8.190 nan 0.000 0.429 82 T N 1.703 116.306 114.554 0.081 0.000 2.618 82 T HA 0.403 4.754 4.350 0.000 0.000 0.286 82 T C -0.313 174.441 174.700 0.089 0.000 1.027 82 T CA -0.243 61.907 62.100 0.083 0.000 1.063 82 T CB 1.174 70.093 68.868 0.085 0.000 1.440 82 T HN 0.749 nan 8.240 nan 0.000 0.505 83 N N 0.799 119.566 118.700 0.112 0.000 2.735 83 N HA -0.124 4.616 4.740 0.000 0.000 0.248 83 N C -0.342 175.203 175.510 0.058 0.000 1.083 83 N CA 0.586 53.689 53.050 0.088 0.000 0.703 83 N CB -1.841 36.691 38.487 0.074 0.000 1.005 83 N HN 0.566 nan 8.380 nan 0.000 0.550 84 L N 0.240 121.496 121.223 0.055 0.000 2.461 84 L HA 0.148 4.488 4.340 0.000 0.000 0.272 84 L C 1.748 178.631 176.870 0.022 0.000 1.197 84 L CA -0.054 54.803 54.840 0.029 0.000 0.836 84 L CB 0.246 42.316 42.059 0.020 0.000 1.105 84 L HN 0.219 nan 8.230 nan 0.000 0.477 85 T N -1.945 112.615 114.554 0.009 0.000 2.788 85 T HA 0.125 4.476 4.350 0.000 0.000 0.280 85 T C 0.971 175.671 174.700 0.001 0.000 0.984 85 T CA -0.780 61.323 62.100 0.005 0.000 0.972 85 T CB 0.615 69.483 68.868 -0.000 0.000 1.039 85 T HN 0.514 nan 8.240 nan 0.000 0.530 86 N N 0.433 119.133 118.700 -0.000 0.000 2.512 86 N HA -0.033 4.707 4.740 0.000 0.000 0.183 86 N C 1.214 176.719 175.510 -0.008 0.000 1.073 86 N CA 0.584 53.631 53.050 -0.004 0.000 0.911 86 N CB -0.215 38.270 38.487 -0.003 0.000 0.964 86 N HN 0.657 nan 8.380 nan 0.000 0.447 87 E N 0.413 120.608 120.200 -0.007 0.000 2.442 87 E HA 0.071 4.422 4.350 0.000 0.000 0.195 87 E C 0.115 176.708 176.600 -0.011 0.000 1.030 87 E CA 0.218 56.614 56.400 -0.008 0.000 0.869 87 E CB 0.094 29.789 29.700 -0.007 0.000 0.857 87 E HN 0.355 nan 8.360 nan 0.000 0.505 88 Q N 1.507 121.299 119.800 -0.013 0.000 2.835 88 Q HA 0.119 4.459 4.340 0.000 0.000 0.235 88 Q C -0.259 175.729 176.000 -0.021 0.000 1.313 88 Q CA -0.216 55.577 55.803 -0.017 0.000 1.053 88 Q CB 0.146 28.873 28.738 -0.017 0.000 1.443 88 Q HN 0.188 nan 8.270 nan 0.000 0.576 89 T N -3.005 111.537 114.554 -0.019 0.000 2.754 89 T HA 0.329 4.679 4.350 0.000 0.000 0.286 89 T C 1.375 176.064 174.700 -0.020 0.000 0.997 89 T CA -0.150 61.933 62.100 -0.029 0.000 0.982 89 T CB 1.194 70.047 68.868 -0.024 0.000 1.027 89 T HN 0.376 nan 8.240 nan 0.000 0.529 90 A N 0.320 123.120 122.820 -0.034 0.000 1.972 90 A HA 0.038 4.358 4.320 0.000 0.000 0.219 90 A C 2.238 179.851 177.584 0.049 0.000 1.169 90 A CA 1.418 53.452 52.037 -0.005 0.000 0.635 90 A CB -1.110 17.860 19.000 -0.051 0.000 0.810 90 A HN 0.916 nan 8.150 nan 0.000 0.446 91 L N -0.272 120.976 121.223 0.042 0.000 2.013 91 L HA -0.190 4.151 4.340 0.000 0.000 0.212 91 L C 2.381 179.299 176.870 0.080 0.000 1.073 91 L CA 1.941 56.827 54.840 0.076 0.000 0.753 91 L CB -0.223 41.868 42.059 0.055 0.000 0.890 91 L HN 0.214 nan 8.230 nan 0.000 0.432 92 V N -0.098 119.840 119.914 0.041 0.000 2.283 92 V HA -0.273 3.848 4.120 0.000 0.000 0.243 92 V C 2.432 178.526 176.094 -0.001 0.000 1.039 92 V CA 1.607 63.918 62.300 0.019 0.000 1.016 92 V CB -0.464 31.358 31.823 -0.002 0.000 0.650 92 V HN 0.344 nan 8.190 nan 0.000 0.449 93 I N 0.549 121.122 120.570 0.004 0.000 2.179 93 I HA -0.263 3.908 4.170 0.000 0.000 0.242 93 I C 2.345 178.497 176.117 0.058 0.000 1.088 93 I CA 1.850 63.139 61.300 -0.017 0.000 1.357 93 I CB -1.682 36.334 38.000 0.028 0.000 1.051 93 I HN 0.484 nan 8.210 nan 0.000 0.409 94 N N 0.804 119.609 118.700 0.176 0.000 2.091 94 N HA -0.285 4.455 4.740 0.000 0.000 0.193 94 N C 1.872 177.470 175.510 0.148 0.000 1.021 94 N CA 1.593 54.814 53.050 0.285 0.000 0.862 94 N CB 0.020 38.668 38.487 0.269 0.000 1.018 94 N HN 0.565 nan 8.380 nan 0.000 0.429 95 Q N -0.031 119.762 119.800 -0.011 0.000 2.424 95 Q HA -0.023 4.318 4.340 0.000 0.000 0.204 95 Q C 0.942 176.773 176.000 -0.281 0.000 0.933 95 Q CA 0.626 56.245 55.803 -0.308 0.000 0.929 95 Q CB 0.121 28.834 28.738 -0.042 0.000 1.037 95 Q HN 0.428 nan 8.270 nan 0.000 0.511 96 E N 0.165 120.223 120.200 -0.237 0.000 2.347 96 E HA -0.130 4.220 4.350 0.000 0.000 0.196 96 E C 0.483 176.793 176.600 -0.484 0.000 1.008 96 E CA 0.622 56.825 56.400 -0.329 0.000 0.852 96 E CB -0.015 29.474 29.700 -0.352 0.000 0.783 96 E HN 0.540 nan 8.360 nan 0.000 0.505 97 Y N -1.000 119.045 120.300 -0.425 0.000 2.632 97 Y HA -0.086 4.464 4.550 0.000 0.000 0.301 97 Y C 0.104 175.279 175.900 -1.209 0.000 1.172 97 Y CA 0.444 58.089 58.100 -0.758 0.000 1.328 97 Y CB 0.156 38.161 38.460 -0.759 0.000 1.016 97 Y HN 0.060 nan 8.280 nan 0.000 0.529 98 Y N -1.010 119.073 120.300 -0.362 0.000 2.517 98 Y HA 0.541 5.091 4.550 0.000 0.000 0.330 98 Y C 0.907 176.716 175.900 -0.151 0.000 0.917 98 Y CA -0.299 57.630 58.100 -0.285 0.000 1.131 98 Y CB 1.149 39.294 38.460 -0.525 0.000 1.175 98 Y HN 0.031 nan 8.280 nan 0.000 0.620 99 G N -1.054 107.692 108.800 -0.091 0.000 3.914 99 G HA2 -0.062 3.899 3.960 0.000 0.000 0.187 99 G HA3 -0.062 3.899 3.960 0.000 0.000 0.187 99 G C -0.743 174.096 174.900 -0.101 0.000 0.927 99 G CA -0.409 44.660 45.100 -0.052 0.000 0.893 99 G HN -0.011 nan 8.290 nan 0.000 0.354 100 V N 3.433 123.246 119.914 -0.168 0.000 2.408 100 V HA 0.285 4.405 4.120 0.000 0.000 0.267 100 V C -0.789 175.193 176.094 -0.188 0.000 1.047 100 V CA -0.818 61.378 62.300 -0.173 0.000 0.937 100 V CB 1.513 33.209 31.823 -0.211 0.000 0.999 100 V HN 0.082 nan 8.190 nan 0.000 0.472 101 P HA -0.193 nan 4.420 nan 0.000 0.214 101 P C 1.797 179.006 177.300 -0.153 0.000 1.163 101 P CA 1.295 64.317 63.100 -0.131 0.000 0.889 101 P CB 0.269 31.913 31.700 -0.093 0.000 0.790 102 I N -1.276 119.209 120.570 -0.142 0.000 2.361 102 I HA -0.242 3.928 4.170 0.000 0.000 0.251 102 I C 2.256 178.265 176.117 -0.180 0.000 1.133 102 I CA 1.482 62.700 61.300 -0.137 0.000 1.413 102 I CB -0.024 37.913 38.000 -0.105 0.000 1.073 102 I HN -0.176 nan 8.210 nan 0.000 0.424 103 R N 0.301 120.648 120.500 -0.255 0.000 2.073 103 R HA -0.108 4.232 4.340 0.000 0.000 0.229 103 R C 1.843 177.981 176.300 -0.270 0.000 1.120 103 R CA 1.462 57.355 56.100 -0.346 0.000 0.967 103 R CB -0.748 29.123 30.300 -0.714 0.000 0.862 103 R HN 0.392 nan 8.270 nan 0.000 0.436 104 D N 1.266 121.474 120.400 -0.320 0.000 2.133 104 D HA -0.179 4.461 4.640 0.000 0.000 0.195 104 D C 2.019 178.085 176.300 -0.391 0.000 0.997 104 D CA 1.368 55.142 54.000 -0.377 0.000 0.840 104 D CB -0.159 40.474 40.800 -0.277 0.000 0.947 104 D HN 0.274 nan 8.370 nan 0.000 0.452 105 Q N 0.211 119.846 119.800 -0.276 0.000 2.050 105 Q HA -0.057 4.284 4.340 0.000 0.000 0.202 105 Q C 2.259 178.101 176.000 -0.264 0.000 0.980 105 Q CA 1.556 57.216 55.803 -0.238 0.000 0.840 105 Q CB -0.190 28.454 28.738 -0.156 0.000 0.898 105 Q HN 0.259 nan 8.270 nan 0.000 0.424 106 A N 1.243 123.919 122.820 -0.239 0.000 1.948 106 A HA -0.275 4.046 4.320 0.000 0.000 0.220 106 A C 2.025 179.408 177.584 -0.335 0.000 1.177 106 A CA 1.850 53.750 52.037 -0.228 0.000 0.636 106 A CB -0.574 18.344 19.000 -0.137 0.000 0.815 106 A HN 0.305 nan 8.150 nan 0.000 0.449 107 R N -0.299 119.802 120.500 -0.664 0.000 2.073 107 R HA -0.103 4.237 4.340 0.000 0.000 0.229 107 R C 1.867 177.580 176.300 -0.977 0.000 1.120 107 R CA 1.604 56.894 56.100 -1.350 0.000 0.967 107 R CB -0.295 28.766 30.300 -2.066 0.000 0.862 107 R HN 0.584 nan 8.270 nan 0.000 0.436 108 E N 0.154 119.892 120.200 -0.771 0.000 2.265 108 E HA -0.135 4.215 4.350 0.000 0.000 0.196 108 E C 1.418 177.871 176.600 -0.245 0.000 0.996 108 E CA 1.270 57.324 56.400 -0.578 0.000 0.832 108 E CB -0.041 29.430 29.700 -0.382 0.000 0.756 108 E HN 0.519 nan 8.360 nan 0.000 0.491 109 N N 0.598 119.174 118.700 -0.206 0.000 2.381 109 N HA -0.132 4.609 4.740 0.000 0.000 0.182 109 N C -0.336 175.168 175.510 -0.010 0.000 1.025 109 N CA 0.277 53.279 53.050 -0.081 0.000 0.888 109 N CB 0.079 38.525 38.487 -0.068 0.000 0.965 109 N HN 0.073 nan 8.380 nan 0.000 0.438 110 Q N 0.145 119.952 119.800 0.011 0.000 2.451 110 Q HA -0.176 4.164 4.340 0.000 0.000 0.305 110 Q C -0.986 175.066 176.000 0.088 0.000 1.345 110 Q CA 0.177 56.044 55.803 0.106 0.000 0.854 110 Q CB -1.684 27.112 28.738 0.097 0.000 1.162 110 Q HN 0.484 nan 8.270 nan 0.000 0.440 111 L N 0.175 121.468 121.223 0.116 0.000 2.397 111 L HA 0.116 4.456 4.340 0.000 0.000 0.271 111 L C 1.891 178.839 176.870 0.129 0.000 1.148 111 L CA 0.683 55.596 54.840 0.122 0.000 0.825 111 L CB 0.654 42.806 42.059 0.155 0.000 1.117 111 L HN 0.405 nan 8.230 nan 0.000 0.456 112 T N -2.985 111.645 114.554 0.127 0.000 3.065 112 T HA 0.079 4.429 4.350 0.000 0.000 0.252 112 T C 0.491 175.390 174.700 0.332 0.000 1.099 112 T CA 0.252 62.460 62.100 0.179 0.000 1.063 112 T CB 0.042 68.973 68.868 0.106 0.000 0.948 112 T HN 0.609 nan 8.240 nan 0.000 0.506 113 S N -0.338 115.516 115.700 0.256 0.000 2.535 113 S HA 0.642 5.112 4.470 0.000 0.000 0.272 113 S C -1.789 172.963 174.600 0.254 0.000 1.149 113 S CA -1.016 57.319 58.200 0.225 0.000 0.888 113 S CB 1.936 65.218 63.200 0.137 0.000 1.110 113 S HN 0.351 nan 8.310 nan 0.000 0.463 114 Y N 2.182 122.519 120.300 0.062 0.000 2.519 114 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 114 Y C -1.540 174.362 175.900 0.003 0.000 1.089 114 Y CA -0.529 57.591 58.100 0.034 0.000 1.025 114 Y CB 1.776 40.261 38.460 0.041 0.000 1.318 114 Y HN 1.150 nan 8.280 nan 0.000 0.452 115 N N 3.406 121.673 118.700 -0.722 0.000 2.242 115 N HA 0.732 5.472 4.740 0.000 0.000 0.292 115 N C -2.435 172.636 175.510 -0.730 0.000 1.125 115 N CA -0.745 51.975 53.050 -0.551 0.000 0.783 115 N CB 2.679 40.992 38.487 -0.290 0.000 1.558 115 N HN 0.540 nan 8.380 nan 0.000 0.472 116 V N -0.298 119.390 119.914 -0.376 0.000 3.178 116 V HA 0.899 5.019 4.120 0.000 0.000 0.302 116 V C -1.258 174.799 176.094 -0.060 0.000 1.262 116 V CA -0.603 61.578 62.300 -0.198 0.000 1.030 116 V CB 1.933 33.721 31.823 -0.059 0.000 1.074 116 V HN 1.180 nan 8.190 nan 0.000 0.438 117 A N 3.202 126.000 122.820 -0.037 0.000 2.337 117 A HA 0.859 5.179 4.320 0.000 0.000 0.331 117 A C -0.352 177.282 177.584 0.083 0.000 1.137 117 A CA -0.607 51.405 52.037 -0.041 0.000 0.807 117 A CB 1.106 20.052 19.000 -0.090 0.000 1.250 117 A HN 1.139 nan 8.150 nan 0.000 0.468 118 N N 0.681 119.466 118.700 0.142 0.000 2.364 118 N HA 0.410 5.150 4.740 0.000 0.000 0.264 118 N C 0.938 176.503 175.510 0.093 0.000 1.263 118 N CA 0.053 53.216 53.050 0.187 0.000 0.959 118 N CB 0.415 39.095 38.487 0.322 0.000 1.204 118 N HN 0.601 nan 8.380 nan 0.000 0.550 119 A N -0.426 122.449 122.820 0.092 0.000 2.076 119 A HA -0.152 4.169 4.320 0.000 0.000 0.220 119 A C 1.687 179.298 177.584 0.045 0.000 1.160 119 A CA 1.323 53.395 52.037 0.058 0.000 0.653 119 A CB -0.667 18.366 19.000 0.056 0.000 0.801 119 A HN 0.735 nan 8.150 nan 0.000 0.455 120 K N -1.829 118.607 120.400 0.059 0.000 2.426 120 K HA 0.244 4.564 4.320 0.000 0.000 0.193 120 K C 1.119 177.724 176.600 0.009 0.000 1.028 120 K CA 0.601 56.913 56.287 0.042 0.000 1.047 120 K CB 0.070 32.610 32.500 0.067 0.000 0.821 120 K HN 0.633 nan 8.250 nan 0.000 0.513 121 G N 1.433 110.226 108.800 -0.011 0.000 2.176 121 G HA2 -0.301 3.660 3.960 0.000 0.000 0.232 121 G HA3 -0.301 3.660 3.960 0.000 0.000 0.232 121 G C -0.071 174.758 174.900 -0.118 0.000 0.986 121 G CA -0.172 44.896 45.100 -0.052 0.000 0.643 121 G HN 0.291 nan 8.290 nan 0.000 0.522 122 R N 1.190 121.595 120.500 -0.158 0.000 2.316 122 R HA 0.392 4.732 4.340 0.000 0.000 0.314 122 R C 0.478 176.395 176.300 -0.638 0.000 1.069 122 R CA -0.482 55.408 56.100 -0.349 0.000 0.959 122 R CB 0.252 30.358 30.300 -0.323 0.000 0.987 122 R HN 0.275 nan 8.270 nan 0.000 0.446 123 R N 4.250 124.397 120.500 -0.589 0.000 2.390 123 R HA 0.219 4.560 4.340 0.000 0.000 0.291 123 R C -0.754 175.014 176.300 -0.885 0.000 1.070 123 R CA 0.026 55.783 56.100 -0.572 0.000 1.014 123 R CB 0.717 30.820 30.300 -0.329 0.000 1.007 123 R HN 0.390 nan 8.270 nan 0.000 0.466 124 F N 0.359 120.106 119.950 -0.338 0.000 2.532 124 F HA 0.658 5.185 4.527 0.001 0.000 0.321 124 F C 0.144 175.736 175.800 -0.348 0.000 1.089 124 F CA -0.922 56.792 58.000 -0.476 0.000 0.926 124 F CB 2.138 40.678 39.000 -0.766 0.000 1.168 124 F HN 0.491 nan 8.300 nan 0.000 0.459 125 A N 2.911 125.659 122.820 -0.120 0.000 2.520 125 A HA 0.858 5.178 4.320 0.000 0.000 0.298 125 A C -1.424 176.142 177.584 -0.030 0.000 1.051 125 A CA -0.565 51.419 52.037 -0.090 0.000 0.690 125 A CB 1.223 20.160 19.000 -0.106 0.000 1.281 125 A HN 0.724 nan 8.150 nan 0.000 0.402 126 I N 1.315 121.898 120.570 0.022 0.000 2.433 126 I HA 0.486 4.657 4.170 0.000 0.000 0.292 126 I C -0.126 176.030 176.117 0.064 0.000 1.001 126 I CA -0.186 61.147 61.300 0.055 0.000 1.119 126 I CB 1.991 40.020 38.000 0.048 0.000 1.289 126 I HN 0.805 nan 8.210 nan 0.000 0.438 127 E N 6.862 127.079 120.200 0.029 0.000 2.409 127 E HA 0.247 4.598 4.350 0.000 0.000 0.259 127 E C -1.752 174.874 176.600 0.044 0.000 0.932 127 E CA -0.618 55.819 56.400 0.061 0.000 0.809 127 E CB 1.017 30.732 29.700 0.026 0.000 1.341 127 E HN 0.448 nan 8.360 nan 0.000 0.405 128 Y N 2.385 122.749 120.300 0.106 0.000 2.465 128 Y HA 0.006 4.556 4.550 0.000 0.000 0.331 128 Y C 1.923 177.867 175.900 0.074 0.000 1.102 128 Y CA 0.996 59.156 58.100 0.100 0.000 1.358 128 Y CB 1.399 39.919 38.460 0.100 0.000 1.213 128 Y HN 0.599 nan 8.280 nan 0.000 0.525 129 T N -1.559 113.110 114.554 0.193 0.000 3.040 129 T HA 0.188 4.538 4.350 0.000 0.000 0.252 129 T C 0.141 174.923 174.700 0.137 0.000 1.064 129 T CA 0.067 62.246 62.100 0.132 0.000 1.110 129 T CB -0.008 68.914 68.868 0.090 0.000 0.921 129 T HN 0.206 nan 8.240 nan 0.000 0.480 130 V N 2.939 122.959 119.914 0.178 0.000 2.444 130 V HA 0.494 4.614 4.120 0.000 0.000 0.294 130 V C 1.015 177.216 176.094 0.179 0.000 1.022 130 V CA -0.282 62.108 62.300 0.149 0.000 0.850 130 V CB 1.582 33.480 31.823 0.125 0.000 0.992 130 V HN 0.571 nan 8.190 nan 0.000 0.426 131 T N 0.029 114.648 114.554 0.108 0.000 3.010 131 T HA 0.340 4.690 4.350 0.000 0.000 0.257 131 T C 0.284 174.995 174.700 0.018 0.000 1.020 131 T CA -0.036 62.086 62.100 0.036 0.000 0.938 131 T CB 0.561 69.447 68.868 0.031 0.000 1.049 131 T HN 0.451 nan 8.240 nan 0.000 0.522 132 E N 0.119 120.354 120.200 0.059 0.000 2.312 132 E HA 0.668 5.018 4.350 0.000 0.000 0.267 132 E C 0.298 176.952 176.600 0.090 0.000 0.894 132 E CA 0.512 56.954 56.400 0.069 0.000 0.773 132 E CB 1.680 31.413 29.700 0.055 0.000 1.241 132 E HN 0.539 nan 8.360 nan 0.000 0.432 133 G N 2.206 111.072 108.800 0.109 0.000 2.698 133 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 133 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 133 G C 0.053 175.028 174.900 0.125 0.000 1.345 133 G CA -0.081 45.072 45.100 0.089 0.000 0.871 133 G HN 0.540 nan 8.290 nan 0.000 0.540 134 D N 0.556 120.956 120.400 -0.000 0.000 2.234 134 D HA 0.049 4.689 4.640 0.000 0.000 0.205 134 D C 0.945 177.271 176.300 0.044 0.000 0.962 134 D CA 0.896 54.820 54.000 -0.127 0.000 0.855 134 D CB 0.027 40.682 40.800 -0.242 0.000 0.951 134 D HN 0.304 nan 8.370 nan 0.000 0.500 135 N N 0.947 119.686 118.700 0.064 0.000 2.800 135 N HA 0.224 4.964 4.740 0.000 0.000 0.240 135 N C -0.608 174.968 175.510 0.109 0.000 1.096 135 N CA -0.157 52.938 53.050 0.075 0.000 0.877 135 N CB 1.384 39.892 38.487 0.036 0.000 1.138 135 N HN 0.061 nan 8.380 nan 0.000 0.509 136 L N 0.964 122.280 121.223 0.155 0.000 2.379 136 L HA 0.463 4.804 4.340 0.000 0.000 0.269 136 L C 0.616 177.597 176.870 0.185 0.000 1.084 136 L CA -0.317 54.646 54.840 0.205 0.000 0.802 136 L CB 0.985 43.211 42.059 0.278 0.000 1.175 136 L HN 0.053 nan 8.230 nan 0.000 0.448 137 K N 1.401 121.932 120.400 0.217 0.000 2.427 137 K HA 0.853 5.173 4.320 0.000 0.000 0.252 137 K C -1.351 175.295 176.600 0.077 0.000 0.931 137 K CA -0.673 55.684 56.287 0.117 0.000 0.793 137 K CB 2.450 35.009 32.500 0.098 0.000 1.211 137 K HN 0.670 nan 8.250 nan 0.000 0.426 138 A N 2.516 125.296 122.820 -0.067 0.000 2.549 138 A HA 0.485 4.806 4.320 0.000 0.000 0.297 138 A C -1.426 176.134 177.584 -0.040 0.000 1.061 138 A CA -0.934 50.988 52.037 -0.192 0.000 0.690 138 A CB 1.079 19.707 19.000 -0.619 0.000 1.287 138 A HN 0.859 nan 8.150 nan 0.000 0.402 139 N N 0.296 119.009 118.700 0.021 0.000 2.438 139 N HA 0.488 5.228 4.740 0.000 0.000 0.282 139 N C -1.052 174.534 175.510 0.126 0.000 1.037 139 N CA -0.491 52.645 53.050 0.142 0.000 0.942 139 N CB 1.827 40.378 38.487 0.108 0.000 1.136 139 N HN 0.496 nan 8.380 nan 0.000 0.481 140 L N 4.298 125.626 121.223 0.175 0.000 2.276 140 L HA 0.524 4.865 4.340 0.000 0.000 0.286 140 L C -1.334 175.592 176.870 0.094 0.000 1.024 140 L CA -0.349 54.567 54.840 0.127 0.000 0.826 140 L CB 0.455 42.601 42.059 0.146 0.000 1.211 140 L HN 0.483 nan 8.230 nan 0.000 0.422 141 I N 6.497 127.080 120.570 0.022 0.000 2.330 141 I HA 0.367 4.537 4.170 0.000 0.000 0.289 141 I C -0.389 175.657 176.117 -0.118 0.000 1.001 141 I CA -0.275 61.020 61.300 -0.007 0.000 1.193 141 I CB 1.215 39.186 38.000 -0.049 0.000 1.345 141 I HN 0.476 nan 8.210 nan 0.000 0.461 142 I N 5.881 126.374 120.570 -0.128 0.000 2.304 142 I HA 0.402 4.573 4.170 0.000 0.000 0.291 142 I C 1.021 177.014 176.117 -0.207 0.000 1.018 142 I CA -0.213 60.953 61.300 -0.224 0.000 1.260 142 I CB 1.020 38.869 38.000 -0.251 0.000 1.390 142 I HN 0.628 nan 8.210 nan 0.000 0.475 143 G N 0.000 108.589 108.800 -0.352 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