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 2aj2_1_A DATA FIRST_RESID 6 DATA SEQUENCE SDIEVGHSXN LTNHFLVAXP SXKDPYFKRS VIYICEHNQD GAXGLXINAP DATA SEQUENCE IDITVGGXLK QVDIEPAYPQ SHQENLKKPV FNGGPVSEDR GFILHRPRDH DATA SEQUENCE YESSXKXTDD IAVTTSKDIL TVLGTEAEPE GYIVALGYSG WSAGQLEVEL DATA SEQUENCE TENSWLTIEA DPELIFNTPV HEKWQKAIQK LGISPAQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.005 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 7 D N 1.368 121.763 120.400 -0.008 0.000 2.968 7 D HA 0.386 5.026 4.640 -0.000 0.000 0.301 7 D C -1.234 175.058 176.300 -0.014 0.000 1.226 7 D CA -0.209 53.785 54.000 -0.010 0.000 0.746 7 D CB -0.058 40.736 40.800 -0.010 0.000 1.278 7 D HN 0.273 nan 8.370 nan 0.000 0.544 8 I N 1.222 121.783 120.570 -0.015 0.000 2.281 8 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 8 I C 0.405 176.506 176.117 -0.027 0.000 1.085 8 I CA -0.681 60.607 61.300 -0.020 0.000 1.257 8 I CB 1.083 39.072 38.000 -0.018 0.000 1.430 8 I HN 0.126 nan 8.210 nan 0.000 0.489 9 E N 5.475 125.655 120.200 -0.034 0.000 1.972 9 E HA 0.193 4.543 4.350 -0.000 0.000 0.292 9 E C -0.714 175.842 176.600 -0.073 0.000 1.193 9 E CA -0.011 56.360 56.400 -0.048 0.000 1.228 9 E CB -0.060 29.612 29.700 -0.046 0.000 1.167 9 E HN 0.298 nan 8.360 nan 0.000 0.479 10 V N 2.251 122.122 119.914 -0.072 0.000 2.546 10 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 10 V C 1.067 177.060 176.094 -0.168 0.000 1.050 10 V CA 0.326 62.570 62.300 -0.094 0.000 0.981 10 V CB 1.390 33.178 31.823 -0.058 0.000 0.990 10 V HN 0.652 nan 8.190 nan 0.000 0.474 11 G N 2.017 110.652 108.800 -0.276 0.000 3.244 11 G HA2 0.405 4.365 3.960 -0.000 0.000 0.197 11 G HA3 0.405 4.365 3.960 -0.000 0.000 0.197 11 G C 0.440 174.902 174.900 -0.730 0.000 1.531 11 G CA 0.418 45.107 45.100 -0.684 0.000 0.747 11 G HN 0.705 nan 8.290 nan 0.000 0.763 12 H N -1.480 117.575 119.070 -0.026 0.000 2.129 12 H HA 0.283 4.839 4.556 -0.000 0.000 0.165 12 H C 1.012 176.316 175.328 -0.040 0.000 0.928 12 H CA 0.615 56.645 56.048 -0.029 0.000 0.904 12 H CB 0.046 29.791 29.762 -0.029 0.000 0.940 12 H HN 0.485 nan 8.280 nan 0.000 0.394 16 L N 1.384 122.549 121.223 -0.097 0.000 2.653 16 L HA 0.238 4.578 4.340 -0.000 0.000 0.231 16 L C 0.838 177.536 176.870 -0.286 0.000 1.153 16 L CA -0.045 54.514 54.840 -0.468 0.000 0.933 16 L CB -0.335 41.357 42.059 -0.612 0.000 1.175 16 L HN 0.714 nan 8.230 nan 0.000 0.473 17 T N -3.021 111.451 114.554 -0.137 0.000 2.855 17 T HA -0.052 4.298 4.350 -0.000 0.000 0.322 17 T C 1.053 175.674 174.700 -0.131 0.000 1.088 17 T CA 0.241 62.250 62.100 -0.152 0.000 1.104 17 T CB 0.638 69.465 68.868 -0.069 0.000 0.996 17 T HN 0.482 nan 8.240 nan 0.000 0.549 18 N N 0.365 118.824 118.700 -0.401 0.000 2.732 18 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 18 N C -0.862 174.352 175.510 -0.493 0.000 1.097 18 N CA 0.787 53.574 53.050 -0.437 0.000 0.812 18 N CB -0.885 37.526 38.487 -0.128 0.000 1.148 18 N HN 0.831 nan 8.380 nan 0.000 0.572 19 H N -1.048 117.674 119.070 -0.580 0.000 2.595 19 H HA 0.538 5.094 4.556 -0.000 0.000 0.346 19 H C -0.579 174.505 175.328 -0.406 0.000 1.181 19 H CA -0.006 55.794 56.048 -0.413 0.000 1.242 19 H CB 0.675 30.270 29.762 -0.278 0.000 1.652 19 H HN -0.029 nan 8.280 nan 0.000 0.548 20 F N 0.966 120.877 119.950 -0.065 0.000 2.422 20 F HA 0.326 4.853 4.527 -0.000 0.000 0.333 20 F C -0.209 175.550 175.800 -0.069 0.000 1.095 20 F CA -0.739 57.238 58.000 -0.039 0.000 1.038 20 F CB 0.870 39.878 39.000 0.014 0.000 1.156 20 F HN 0.168 nan 8.300 nan 0.000 0.483 21 L N 3.957 125.256 121.223 0.126 0.000 2.280 21 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 21 L C -1.093 175.921 176.870 0.240 0.000 1.023 21 L CA -0.759 54.044 54.840 -0.062 0.000 0.819 21 L CB 1.266 42.969 42.059 -0.592 0.000 1.212 21 L HN 0.236 nan 8.230 nan 0.000 0.420 22 V N 3.847 123.988 119.914 0.378 0.000 2.370 22 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 22 V C 0.741 177.206 176.094 0.619 0.000 1.023 22 V CA -0.651 61.919 62.300 0.450 0.000 0.857 22 V CB 1.264 33.233 31.823 0.242 0.000 0.985 22 V HN 0.881 nan 8.190 nan 0.000 0.443 29 D N 4.375 124.785 120.400 0.017 0.000 2.502 29 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 29 D C -1.421 174.905 176.300 0.044 0.000 1.188 29 D CA -1.114 52.929 54.000 0.072 0.000 0.890 29 D CB 1.005 41.937 40.800 0.219 0.000 1.140 29 D HN 0.044 nan 8.370 nan 0.000 0.505 30 P HA -0.170 nan 4.420 nan 0.000 0.226 30 P C 1.226 178.482 177.300 -0.073 0.000 1.153 30 P CA 0.670 63.747 63.100 -0.038 0.000 0.777 30 P CB 0.008 31.687 31.700 -0.034 0.000 0.794 31 Y N -0.425 119.723 120.300 -0.253 0.000 2.509 31 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 31 Y C 1.006 176.513 175.900 -0.654 0.000 1.133 31 Y CA 1.151 58.952 58.100 -0.497 0.000 1.283 31 Y CB -0.142 37.886 38.460 -0.720 0.000 1.001 31 Y HN -0.235 nan 8.280 nan 0.000 0.555 32 F N -1.779 118.205 119.950 0.056 0.000 2.775 32 F HA 0.278 4.805 4.527 0.000 0.000 0.313 32 F C 1.488 177.195 175.800 -0.156 0.000 1.121 32 F CA -0.711 57.294 58.000 0.007 0.000 1.206 32 F CB -0.015 39.045 39.000 0.100 0.000 1.052 32 F HN -0.315 nan 8.300 nan 0.000 0.524 33 K N 1.579 121.939 120.400 -0.066 0.000 2.148 33 K HA -0.148 4.172 4.320 -0.000 0.000 0.213 33 K C 0.556 176.940 176.600 -0.361 0.000 1.050 33 K CA 1.787 57.964 56.287 -0.183 0.000 0.932 33 K CB -0.057 32.328 32.500 -0.192 0.000 0.717 33 K HN 0.241 nan 8.250 nan 0.000 0.462 34 R N -0.459 119.778 120.500 -0.438 0.000 2.583 34 R HA 0.145 4.485 4.340 -0.000 0.000 0.282 34 R C -0.978 175.029 176.300 -0.488 0.000 1.288 34 R CA -0.032 55.496 56.100 -0.953 0.000 1.415 34 R CB 1.087 30.551 30.300 -1.393 0.000 1.331 34 R HN 0.089 nan 8.270 nan 0.000 0.719 35 S N -0.642 115.028 115.700 -0.049 0.000 2.646 35 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 35 S C 0.220 175.048 174.600 0.380 0.000 1.222 35 S CA -0.610 57.725 58.200 0.225 0.000 1.014 35 S CB 2.349 65.827 63.200 0.463 0.000 0.991 35 S HN -0.010 nan 8.310 nan 0.000 0.533 36 V N 2.414 122.506 119.914 0.296 0.000 2.419 36 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 36 V C -0.713 175.487 176.094 0.176 0.000 1.017 36 V CA -0.470 61.956 62.300 0.209 0.000 0.844 36 V CB 0.677 32.512 31.823 0.021 0.000 1.011 36 V HN 0.864 nan 8.190 nan 0.000 0.429 37 I N 4.442 125.135 120.570 0.206 0.000 2.392 37 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 37 I C -0.771 175.525 176.117 0.298 0.000 0.985 37 I CA -0.857 60.569 61.300 0.210 0.000 1.221 37 I CB 1.536 39.602 38.000 0.111 0.000 1.366 37 I HN 0.595 nan 8.210 nan 0.000 0.467 38 Y N 7.006 127.429 120.300 0.205 0.000 2.353 38 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 38 Y C -0.164 175.742 175.900 0.010 0.000 0.972 38 Y CA -0.911 57.275 58.100 0.142 0.000 1.157 38 Y CB 0.626 39.157 38.460 0.118 0.000 1.157 38 Y HN 0.305 nan 8.280 nan 0.000 0.495 39 I N 7.034 127.312 120.570 -0.486 0.000 2.505 39 I HA -0.085 4.085 4.170 -0.000 0.000 0.287 39 I C 0.700 176.538 176.117 -0.466 0.000 1.104 39 I CA 0.196 61.255 61.300 -0.403 0.000 1.387 39 I CB -0.003 37.734 38.000 -0.438 0.000 1.404 39 I HN 0.900 nan 8.210 nan 0.000 0.528 40 C N 4.261 123.486 119.300 -0.124 0.000 2.563 40 C HA 0.143 4.603 4.460 -0.000 0.000 0.268 40 C C 1.087 176.065 174.990 -0.020 0.000 1.365 40 C CA 0.018 59.038 59.018 0.004 0.000 1.754 40 C CB -0.866 26.924 27.740 0.084 0.000 1.932 40 C HN 0.837 nan 8.230 nan 0.000 0.536 41 E N -0.126 120.056 120.200 -0.031 0.000 2.481 41 E HA 0.282 4.632 4.350 -0.000 0.000 0.301 41 E C -1.760 174.873 176.600 0.056 0.000 0.948 41 E CA -0.320 56.084 56.400 0.007 0.000 0.804 41 E CB 0.774 30.486 29.700 0.020 0.000 1.265 41 E HN 0.376 nan 8.360 nan 0.000 0.406 42 H N 3.371 122.385 119.070 -0.093 0.000 3.018 42 H HA 0.531 5.087 4.556 -0.000 0.000 0.334 42 H C -1.403 173.875 175.328 -0.083 0.000 0.983 42 H CA -0.350 55.631 56.048 -0.112 0.000 1.363 42 H CB 0.734 30.383 29.762 -0.188 0.000 1.668 42 H HN 0.691 nan 8.280 nan 0.000 0.513 43 N N 1.448 120.002 118.700 -0.243 0.000 3.243 43 N HA 0.107 4.847 4.740 -0.000 0.000 0.280 43 N C 0.371 175.760 175.510 -0.202 0.000 1.545 43 N CA -0.814 52.077 53.050 -0.265 0.000 0.854 43 N CB 0.727 39.146 38.487 -0.113 0.000 1.612 43 N HN 0.432 nan 8.380 nan 0.000 0.577 44 Q N -1.027 118.690 119.800 -0.140 0.000 2.248 44 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 44 Q C -0.089 175.895 176.000 -0.027 0.000 0.984 44 Q CA 1.704 57.460 55.803 -0.080 0.000 0.875 44 Q CB -0.289 28.415 28.738 -0.057 0.000 0.910 44 Q HN 0.534 nan 8.270 nan 0.000 0.433 45 D N -1.007 119.388 120.400 -0.009 0.000 2.289 45 D HA 0.091 4.731 4.640 -0.000 0.000 0.207 45 D C 0.838 177.179 176.300 0.068 0.000 0.966 45 D CA 1.101 55.119 54.000 0.029 0.000 0.868 45 D CB 0.564 41.384 40.800 0.034 0.000 0.943 45 D HN 0.351 nan 8.370 nan 0.000 0.514 46 G N -0.755 108.092 108.800 0.078 0.000 2.260 46 G HA2 0.424 4.384 3.960 -0.000 0.000 0.250 46 G HA3 0.424 4.384 3.960 -0.000 0.000 0.250 46 G C -1.441 173.598 174.900 0.231 0.000 1.340 46 G CA -0.189 45.009 45.100 0.163 0.000 1.056 46 G HN 0.402 nan 8.290 nan 0.000 0.471 53 N N 1.273 120.006 118.700 0.055 0.000 2.433 53 N HA 0.503 5.243 4.740 -0.000 0.000 0.270 53 N C -0.054 175.656 175.510 0.334 0.000 1.354 53 N CA 0.214 53.396 53.050 0.219 0.000 0.889 53 N CB 0.790 39.368 38.487 0.151 0.000 1.285 53 N HN 0.117 nan 8.380 nan 0.000 0.503 54 A N 1.572 124.681 122.820 0.481 0.000 3.056 54 A HA 0.420 4.740 4.320 -0.000 0.000 0.328 54 A C -2.502 175.168 177.584 0.144 0.000 1.233 54 A CA -1.322 50.861 52.037 0.243 0.000 0.965 54 A CB 0.401 19.475 19.000 0.123 0.000 1.123 54 A HN 0.111 nan 8.150 nan 0.000 0.502 55 P HA 0.172 nan 4.420 nan 0.000 0.267 55 P C -0.103 176.993 177.300 -0.340 0.000 1.205 55 P CA 0.166 62.834 63.100 -0.721 0.000 0.765 55 P CB 1.176 32.487 31.700 -0.649 0.000 0.828 56 I N 2.618 123.000 120.570 -0.314 0.000 3.502 56 I HA 0.164 4.334 4.170 -0.000 0.000 0.302 56 I C 1.704 177.737 176.117 -0.140 0.000 1.170 56 I CA -0.289 60.920 61.300 -0.152 0.000 0.953 56 I CB 0.343 38.295 38.000 -0.079 0.000 1.475 56 I HN 0.279 nan 8.210 nan 0.000 0.657 57 D N 1.135 121.486 120.400 -0.083 0.000 2.087 57 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 57 D C 0.720 176.983 176.300 -0.062 0.000 0.980 57 D CA 1.201 55.160 54.000 -0.067 0.000 0.849 57 D CB -0.325 40.450 40.800 -0.041 0.000 1.001 57 D HN 0.400 nan 8.370 nan 0.000 0.452 58 I N 0.479 121.024 120.570 -0.041 0.000 3.003 58 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 58 I C 0.743 176.839 176.117 -0.036 0.000 1.237 58 I CA -0.117 61.167 61.300 -0.027 0.000 1.417 58 I CB 0.177 38.172 38.000 -0.009 0.000 1.340 58 I HN 0.026 nan 8.210 nan 0.000 0.594 59 T N 1.787 116.330 114.554 -0.018 0.000 2.897 59 T HA 0.266 4.616 4.350 -0.000 0.000 0.278 59 T C 0.903 175.618 174.700 0.025 0.000 0.981 59 T CA -0.233 61.861 62.100 -0.011 0.000 0.973 59 T CB 1.903 70.768 68.868 -0.004 0.000 1.092 59 T HN 0.649 nan 8.240 nan 0.000 0.543 60 V N 1.368 121.313 119.914 0.052 0.000 2.343 60 V HA 0.053 4.173 4.120 -0.000 0.000 0.247 60 V C 2.400 178.543 176.094 0.082 0.000 1.051 60 V CA 2.769 65.130 62.300 0.102 0.000 1.036 60 V CB -1.412 30.518 31.823 0.179 0.000 0.654 60 V HN 1.092 nan 8.190 nan 0.000 0.451 61 G N -0.301 108.539 108.800 0.067 0.000 2.418 61 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 61 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 61 G C 0.963 175.883 174.900 0.034 0.000 1.158 61 G CA 0.654 45.785 45.100 0.052 0.000 0.771 61 G HN 0.895 nan 8.290 nan 0.000 0.545 65 K N 0.993 121.399 120.400 0.011 0.000 2.059 65 K HA -0.313 4.007 4.320 -0.000 0.000 0.212 65 K C 1.852 178.454 176.600 0.004 0.000 1.050 65 K CA 2.619 58.909 56.287 0.006 0.000 0.927 65 K CB 0.036 32.541 32.500 0.008 0.000 0.714 65 K HN 0.148 nan 8.250 nan 0.000 0.447 66 Q N 0.778 120.582 119.800 0.006 0.000 2.030 66 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 66 Q C 1.872 177.873 176.000 0.001 0.000 0.986 66 Q CA 2.173 57.978 55.803 0.004 0.000 0.843 66 Q CB -0.197 28.545 28.738 0.006 0.000 0.904 66 Q HN 0.273 nan 8.270 nan 0.000 0.420 67 V N 1.108 121.022 119.914 0.000 0.000 3.305 67 V HA -0.117 4.003 4.120 -0.000 0.000 0.269 67 V C 0.728 176.818 176.094 -0.007 0.000 1.157 67 V CA 1.203 63.500 62.300 -0.005 0.000 1.157 67 V CB -0.839 30.979 31.823 -0.008 0.000 0.772 67 V HN 0.611 nan 8.190 nan 0.000 0.498 68 D N 0.224 120.621 120.400 -0.005 0.000 2.772 68 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 68 D C -0.063 176.230 176.300 -0.011 0.000 1.143 68 D CA 0.282 54.278 54.000 -0.007 0.000 0.700 68 D CB -0.508 40.288 40.800 -0.007 0.000 1.076 68 D HN 0.307 nan 8.370 nan 0.000 0.430 69 I N 1.746 122.309 120.570 -0.012 0.000 2.452 69 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 69 I C 1.157 177.262 176.117 -0.020 0.000 1.079 69 I CA 0.222 61.511 61.300 -0.018 0.000 1.387 69 I CB 0.885 38.873 38.000 -0.021 0.000 1.404 69 I HN 0.139 nan 8.210 nan 0.000 0.522 70 E N 9.589 129.773 120.200 -0.026 0.000 2.180 70 E HA 0.246 4.596 4.350 -0.000 0.000 0.283 70 E C -2.118 174.456 176.600 -0.042 0.000 1.061 70 E CA -1.561 54.820 56.400 -0.032 0.000 0.861 70 E CB 0.850 30.527 29.700 -0.038 0.000 1.056 70 E HN 0.343 nan 8.360 nan 0.000 0.407 71 P HA 0.002 nan 4.420 nan 0.000 0.269 71 P C -0.466 176.779 177.300 -0.092 0.000 1.215 71 P CA 0.013 63.092 63.100 -0.035 0.000 0.780 71 P CB 1.326 33.024 31.700 -0.004 0.000 0.898 72 A N 1.275 124.011 122.820 -0.139 0.000 2.308 72 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 72 A C -0.136 176.992 177.584 -0.759 0.000 1.216 72 A CA 0.550 52.333 52.037 -0.425 0.000 0.864 72 A CB -0.438 18.270 19.000 -0.487 0.000 0.902 72 A HN 0.568 nan 8.150 nan 0.000 0.499 73 Y N -2.188 118.094 120.300 -0.030 0.000 2.670 73 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 73 Y C -2.710 173.168 175.900 -0.037 0.000 1.185 73 Y CA -2.655 55.424 58.100 -0.035 0.000 1.053 73 Y CB 0.464 38.896 38.460 -0.047 0.000 1.298 73 Y HN -0.141 nan 8.280 nan 0.000 0.459 74 P HA 0.098 nan 4.420 nan 0.000 0.266 74 P C -1.180 176.144 177.300 0.039 0.000 1.195 74 P CA -0.081 63.055 63.100 0.060 0.000 0.768 74 P CB 0.401 32.126 31.700 0.042 0.000 0.838 75 Q N 1.381 121.198 119.800 0.029 0.000 2.678 75 Q HA 0.139 4.479 4.340 -0.000 0.000 0.222 75 Q C 0.638 176.653 176.000 0.027 0.000 1.281 75 Q CA -0.110 55.709 55.803 0.028 0.000 0.994 75 Q CB 0.077 28.840 28.738 0.041 0.000 1.452 75 Q HN 0.438 nan 8.270 nan 0.000 0.570 76 S N 0.234 115.926 115.700 -0.013 0.000 2.371 76 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 76 S C 0.789 175.456 174.600 0.112 0.000 1.029 76 S CA 0.696 58.900 58.200 0.006 0.000 0.978 76 S CB -0.132 63.028 63.200 -0.067 0.000 0.833 76 S HN 0.688 nan 8.310 nan 0.000 0.466 77 H N 1.394 120.484 119.070 0.033 0.000 3.761 77 H HA 0.102 4.658 4.556 -0.000 0.000 0.261 77 H C 1.533 176.890 175.328 0.047 0.000 1.143 77 H CA -0.386 55.688 56.048 0.043 0.000 1.239 77 H CB -0.115 29.682 29.762 0.058 0.000 1.344 77 H HN 0.198 nan 8.280 nan 0.000 0.733 78 Q N 0.758 120.647 119.800 0.149 0.000 2.290 78 Q HA -0.210 4.130 4.340 -0.000 0.000 0.211 78 Q C 1.624 177.669 176.000 0.075 0.000 0.991 78 Q CA 1.450 57.309 55.803 0.093 0.000 0.893 78 Q CB 0.131 28.908 28.738 0.066 0.000 0.913 78 Q HN 0.532 nan 8.270 nan 0.000 0.428 79 E N -0.740 119.501 120.200 0.068 0.000 2.122 79 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 79 E C 1.394 178.012 176.600 0.029 0.000 0.977 79 E CA 0.817 57.238 56.400 0.036 0.000 0.820 79 E CB -0.217 29.493 29.700 0.016 0.000 0.770 79 E HN 0.491 nan 8.360 nan 0.000 0.462 80 N N 0.770 119.492 118.700 0.037 0.000 2.520 80 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 80 N C 1.392 176.952 175.510 0.084 0.000 1.068 80 N CA 0.208 53.277 53.050 0.033 0.000 0.911 80 N CB -0.034 38.480 38.487 0.045 0.000 0.961 80 N HN -0.002 nan 8.380 nan 0.000 0.446 81 L N 0.335 121.617 121.223 0.099 0.000 2.492 81 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 81 L C 1.198 178.105 176.870 0.061 0.000 1.132 81 L CA 1.192 56.093 54.840 0.102 0.000 0.850 81 L CB 0.097 42.214 42.059 0.096 0.000 0.966 81 L HN 0.000 nan 8.230 nan 0.000 0.454 82 K N -0.748 119.674 120.400 0.037 0.000 2.361 82 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 82 K C 0.319 176.917 176.600 -0.003 0.000 1.032 82 K CA -0.089 56.207 56.287 0.015 0.000 1.048 82 K CB 0.385 32.890 32.500 0.009 0.000 0.842 82 K HN 0.211 nan 8.250 nan 0.000 0.526 83 K N 2.553 122.952 120.400 -0.002 0.000 2.380 83 K HA 0.036 4.356 4.320 -0.000 0.000 0.267 83 K C -2.332 174.247 176.600 -0.034 0.000 0.990 83 K CA -1.176 55.098 56.287 -0.023 0.000 0.946 83 K CB 0.073 32.556 32.500 -0.027 0.000 0.937 83 K HN -0.031 nan 8.250 nan 0.000 0.491 84 P HA 0.077 nan 4.420 nan 0.000 0.278 84 P C -0.747 176.459 177.300 -0.156 0.000 1.266 84 P CA -0.555 62.444 63.100 -0.169 0.000 0.807 84 P CB 1.078 32.589 31.700 -0.315 0.000 1.094 85 V N -0.388 119.447 119.914 -0.131 0.000 2.713 85 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 85 V C -0.701 175.317 176.094 -0.126 0.000 1.052 85 V CA -0.553 61.764 62.300 0.029 0.000 0.967 85 V CB 0.420 32.293 31.823 0.084 0.000 1.019 85 V HN 0.248 nan 8.190 nan 0.000 0.459 86 F N 1.960 121.952 119.950 0.071 0.000 2.461 86 F HA 0.515 5.042 4.527 0.000 0.000 0.332 86 F C 0.669 176.521 175.800 0.086 0.000 1.073 86 F CA -0.868 57.172 58.000 0.066 0.000 1.017 86 F CB 0.805 39.849 39.000 0.074 0.000 1.301 86 F HN 0.588 nan 8.300 nan 0.000 0.492 87 N N 0.399 119.264 118.700 0.274 0.000 2.527 87 N HA 0.166 4.906 4.740 -0.000 0.000 0.236 87 N C 0.796 176.453 175.510 0.245 0.000 0.999 87 N CA 0.095 53.261 53.050 0.194 0.000 0.935 87 N CB 1.332 39.867 38.487 0.080 0.000 1.132 87 N HN 0.768 nan 8.380 nan 0.000 0.511 88 G N 1.765 110.735 108.800 0.283 0.000 2.418 88 G HA2 0.140 4.100 3.960 -0.000 0.000 0.217 88 G HA3 0.140 4.100 3.960 -0.000 0.000 0.217 88 G C 0.585 175.645 174.900 0.266 0.000 1.158 88 G CA 0.865 46.136 45.100 0.285 0.000 0.771 88 G HN 0.769 nan 8.290 nan 0.000 0.545 89 G N -1.650 107.304 108.800 0.257 0.000 2.342 89 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 89 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 89 G C -2.528 172.480 174.900 0.180 0.000 1.313 89 G CA 0.202 45.450 45.100 0.247 0.000 0.830 89 G HN -0.110 nan 8.290 nan 0.000 0.506 90 P HA 0.122 nan 4.420 nan 0.000 0.230 90 P C 0.677 177.898 177.300 -0.133 0.000 1.168 90 P CA 0.446 63.480 63.100 -0.110 0.000 0.793 90 P CB 0.404 31.857 31.700 -0.413 0.000 0.851 91 V N 1.075 120.834 119.914 -0.258 0.000 2.614 91 V HA 0.112 4.232 4.120 -0.000 0.000 0.291 91 V C 0.969 177.061 176.094 -0.004 0.000 1.049 91 V CA -0.032 62.092 62.300 -0.293 0.000 1.038 91 V CB -0.028 31.305 31.823 -0.817 0.000 0.980 91 V HN 0.121 nan 8.190 nan 0.000 0.481 92 S N 2.871 118.645 115.700 0.123 0.000 3.524 92 S HA -0.183 4.287 4.470 -0.000 0.000 0.377 92 S C 1.144 175.889 174.600 0.241 0.000 0.949 92 S CA 0.969 59.312 58.200 0.238 0.000 1.264 92 S CB -0.961 62.501 63.200 0.437 0.000 0.918 92 S HN 0.958 nan 8.310 nan 0.000 0.517 93 E N 0.699 120.988 120.200 0.149 0.000 2.463 93 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 93 E C 1.320 177.992 176.600 0.120 0.000 1.045 93 E CA 1.032 57.520 56.400 0.146 0.000 0.872 93 E CB -0.067 29.692 29.700 0.099 0.000 0.797 93 E HN 0.842 nan 8.360 nan 0.000 0.538 94 D N -0.224 120.235 120.400 0.099 0.000 2.368 94 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 94 D C 0.395 176.710 176.300 0.025 0.000 1.112 94 D CA -0.087 53.946 54.000 0.056 0.000 0.834 94 D CB 0.193 41.017 40.800 0.041 0.000 0.953 94 D HN -0.123 nan 8.370 nan 0.000 0.505 95 R N 0.150 120.669 120.500 0.033 0.000 2.589 95 R HA 0.638 4.978 4.340 -0.000 0.000 0.293 95 R C 0.210 176.329 176.300 -0.302 0.000 0.963 95 R CA -0.708 55.310 56.100 -0.136 0.000 0.905 95 R CB 2.129 32.343 30.300 -0.144 0.000 1.144 95 R HN 0.107 nan 8.270 nan 0.000 0.459 96 G N 1.399 109.934 108.800 -0.442 0.000 2.425 96 G HA2 0.562 4.522 3.960 -0.000 0.000 0.302 96 G HA3 0.562 4.522 3.960 -0.000 0.000 0.302 96 G C -1.053 173.391 174.900 -0.760 0.000 1.159 96 G CA -0.211 44.661 45.100 -0.380 0.000 0.865 96 G HN 0.359 nan 8.290 nan 0.000 0.515 97 F N 0.744 120.749 119.950 0.091 0.000 3.051 97 F HA 0.314 4.841 4.527 0.000 0.000 0.363 97 F C -0.523 175.337 175.800 0.100 0.000 1.257 97 F CA -0.745 57.303 58.000 0.081 0.000 1.126 97 F CB 1.634 40.692 39.000 0.097 0.000 1.476 97 F HN 0.150 nan 8.300 nan 0.000 0.576 98 I N 4.371 125.073 120.570 0.220 0.000 2.312 98 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 98 I C -0.518 175.690 176.117 0.151 0.000 1.031 98 I CA -0.387 61.042 61.300 0.215 0.000 1.293 98 I CB 0.887 39.000 38.000 0.189 0.000 1.403 98 I HN 0.349 nan 8.210 nan 0.000 0.484 99 L N 9.304 130.637 121.223 0.185 0.000 2.265 99 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 99 L C -0.418 176.600 176.870 0.247 0.000 1.033 99 L CA 0.279 55.183 54.840 0.107 0.000 0.814 99 L CB -0.041 42.083 42.059 0.109 0.000 1.203 99 L HN 0.805 nan 8.230 nan 0.000 0.423 100 H N 2.408 121.585 119.070 0.178 0.000 2.947 100 H HA 0.675 5.231 4.556 -0.000 0.000 0.290 100 H C -1.230 173.974 175.328 -0.207 0.000 1.430 100 H CA -1.282 54.689 56.048 -0.129 0.000 1.189 100 H CB 0.772 30.510 29.762 -0.039 0.000 1.875 100 H HN 0.438 nan 8.280 nan 0.000 0.568 101 R N 0.619 121.055 120.500 -0.106 0.000 2.229 101 R HA 0.339 4.679 4.340 -0.000 0.000 0.328 101 R C -2.710 173.694 176.300 0.174 0.000 1.009 101 R CA -1.901 54.190 56.100 -0.016 0.000 0.864 101 R CB 0.476 30.663 30.300 -0.188 0.000 1.085 101 R HN 0.407 nan 8.270 nan 0.000 0.453 102 P HA -0.155 nan 4.420 nan 0.000 0.261 102 P C -0.034 177.283 177.300 0.028 0.000 1.158 102 P CA 0.557 63.750 63.100 0.156 0.000 0.758 102 P CB 0.577 32.338 31.700 0.103 0.000 0.763 103 R N 3.113 123.591 120.500 -0.036 0.000 3.609 103 R HA 0.249 4.589 4.340 -0.000 0.000 0.149 103 R C -0.134 176.096 176.300 -0.116 0.000 0.948 103 R CA 1.033 57.093 56.100 -0.067 0.000 1.014 103 R CB 0.151 30.414 30.300 -0.062 0.000 1.404 103 R HN 0.301 nan 8.270 nan 0.000 0.493 104 D N -0.908 119.332 120.400 -0.267 0.000 2.784 104 D HA 0.191 4.831 4.640 -0.000 0.000 0.256 104 D C -1.109 174.789 176.300 -0.670 0.000 1.129 104 D CA -0.404 53.372 54.000 -0.374 0.000 1.102 104 D CB 0.393 41.016 40.800 -0.296 0.000 1.330 104 D HN 0.274 nan 8.370 nan 0.000 0.626 105 H N 0.246 118.936 119.070 -0.633 0.000 2.488 105 H HA 0.319 4.875 4.556 -0.000 0.000 0.322 105 H C -1.225 173.740 175.328 -0.605 0.000 1.078 105 H CA -0.034 55.704 56.048 -0.516 0.000 1.260 105 H CB 0.064 29.696 29.762 -0.217 0.000 1.425 105 H HN 0.316 nan 8.280 nan 0.000 0.471 106 Y N 2.798 122.794 120.300 -0.506 0.000 2.509 106 Y HA 0.127 4.677 4.550 -0.000 0.000 0.341 106 Y C 1.721 177.315 175.900 -0.509 0.000 1.038 106 Y CA -0.943 56.965 58.100 -0.320 0.000 1.089 106 Y CB 1.654 40.039 38.460 -0.125 0.000 1.241 106 Y HN 0.596 nan 8.280 nan 0.000 0.468 107 E N 0.668 120.846 120.200 -0.036 0.000 2.086 107 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 107 E C 0.298 176.891 176.600 -0.013 0.000 1.012 107 E CA 1.548 57.954 56.400 0.010 0.000 0.812 107 E CB -0.020 29.724 29.700 0.072 0.000 0.743 107 E HN 0.277 nan 8.360 nan 0.000 0.453 108 S N 0.316 116.025 115.700 0.015 0.000 2.532 108 S HA 0.300 4.770 4.470 -0.000 0.000 0.256 108 S C -0.793 173.837 174.600 0.051 0.000 1.298 108 S CA -0.430 57.787 58.200 0.028 0.000 1.166 108 S CB 0.777 63.996 63.200 0.032 0.000 1.022 108 S HN 0.164 nan 8.310 nan 0.000 0.480 114 D N 0.503 120.934 120.400 0.052 0.000 2.346 114 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 114 D C 0.726 177.066 176.300 0.067 0.000 1.001 114 D CA 0.553 54.583 54.000 0.051 0.000 0.871 114 D CB 0.100 40.923 40.800 0.039 0.000 0.943 114 D HN 0.516 nan 8.370 nan 0.000 0.518 115 D N -0.400 120.051 120.400 0.085 0.000 2.479 115 D HA 0.165 4.805 4.640 -0.000 0.000 0.216 115 D C 0.290 176.697 176.300 0.179 0.000 1.110 115 D CA 0.033 54.107 54.000 0.123 0.000 0.841 115 D CB 1.730 42.612 40.800 0.136 0.000 1.040 115 D HN 0.169 nan 8.370 nan 0.000 0.505 116 I N 0.757 121.406 120.570 0.131 0.000 2.582 116 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 116 I C -0.648 175.498 176.117 0.048 0.000 1.066 116 I CA -0.715 60.651 61.300 0.111 0.000 1.053 116 I CB 2.481 40.471 38.000 -0.016 0.000 1.241 116 I HN -0.167 nan 8.210 nan 0.000 0.421 117 A N 4.345 127.141 122.820 -0.040 0.000 2.610 117 A HA 0.904 5.223 4.320 -0.000 0.000 0.291 117 A C -1.808 175.605 177.584 -0.284 0.000 1.086 117 A CA -0.647 51.329 52.037 -0.101 0.000 0.677 117 A CB 1.742 20.729 19.000 -0.023 0.000 1.278 117 A HN 0.354 nan 8.150 nan 0.000 0.414 118 V N 1.130 120.960 119.914 -0.140 0.000 2.444 118 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 118 V C -0.238 175.855 176.094 -0.001 0.000 1.022 118 V CA -0.341 61.908 62.300 -0.086 0.000 0.850 118 V CB 1.683 33.532 31.823 0.045 0.000 0.992 118 V HN 0.913 nan 8.190 nan 0.000 0.426 119 T N 2.715 117.287 114.554 0.030 0.000 2.797 119 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 119 T C 0.728 175.479 174.700 0.086 0.000 0.991 119 T CA -0.111 62.061 62.100 0.120 0.000 0.979 119 T CB 1.444 70.433 68.868 0.203 0.000 0.943 119 T HN 0.910 nan 8.240 nan 0.000 0.444 120 T N -1.499 113.091 114.554 0.060 0.000 3.145 120 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 120 T C 0.604 175.276 174.700 -0.046 0.000 1.003 120 T CA -0.570 61.524 62.100 -0.010 0.000 0.901 120 T CB -0.033 68.844 68.868 0.016 0.000 1.112 120 T HN 0.504 nan 8.240 nan 0.000 0.535 121 S N 1.227 116.915 115.700 -0.021 0.000 2.525 121 S HA 0.469 4.939 4.470 -0.000 0.000 0.290 121 S C 1.160 175.729 174.600 -0.052 0.000 1.152 121 S CA -0.802 57.384 58.200 -0.024 0.000 1.072 121 S CB 2.267 65.474 63.200 0.013 0.000 1.027 121 S HN 0.295 nan 8.310 nan 0.000 0.500 122 K N 2.370 122.742 120.400 -0.047 0.000 2.160 122 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 122 K C 1.312 177.875 176.600 -0.063 0.000 1.047 122 K CA 2.368 58.622 56.287 -0.055 0.000 0.930 122 K CB -0.815 31.662 32.500 -0.039 0.000 0.720 122 K HN 0.710 nan 8.250 nan 0.000 0.450 123 D N 1.428 121.805 120.400 -0.038 0.000 2.192 123 D HA -0.308 4.332 4.640 -0.000 0.000 0.189 123 D C 2.024 178.262 176.300 -0.103 0.000 1.007 123 D CA 2.049 56.035 54.000 -0.023 0.000 0.859 123 D CB -0.798 40.035 40.800 0.055 0.000 0.936 123 D HN 0.480 nan 8.370 nan 0.000 0.447 124 I N 0.147 120.567 120.570 -0.251 0.000 2.399 124 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 124 I C 2.318 178.250 176.117 -0.308 0.000 1.146 124 I CA 0.795 61.790 61.300 -0.508 0.000 1.412 124 I CB -0.021 37.556 38.000 -0.706 0.000 1.076 124 I HN 0.019 nan 8.210 nan 0.000 0.432 125 L N 0.133 121.246 121.223 -0.183 0.000 2.191 125 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 125 L C 2.551 179.364 176.870 -0.094 0.000 1.103 125 L CA 1.767 56.533 54.840 -0.123 0.000 0.769 125 L CB -1.289 40.725 42.059 -0.075 0.000 0.908 125 L HN 0.442 nan 8.230 nan 0.000 0.438 126 T N -2.889 111.617 114.554 -0.079 0.000 3.035 126 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 126 T C 1.530 176.224 174.700 -0.010 0.000 1.109 126 T CA 0.969 63.042 62.100 -0.043 0.000 1.119 126 T CB -0.349 68.497 68.868 -0.038 0.000 0.900 126 T HN 0.307 nan 8.240 nan 0.000 0.503 127 V N -1.348 118.543 119.914 -0.039 0.000 3.471 127 V HA 0.434 4.554 4.120 -0.000 0.000 0.258 127 V C 1.025 177.081 176.094 -0.063 0.000 1.192 127 V CA -0.513 61.789 62.300 0.002 0.000 1.116 127 V CB -0.928 30.888 31.823 -0.012 0.000 0.792 127 V HN 0.389 nan 8.190 nan 0.000 0.459 128 L N 2.312 123.457 121.223 -0.130 0.000 2.525 128 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 128 L C 1.666 178.539 176.870 0.005 0.000 1.218 128 L CA 1.260 56.017 54.840 -0.137 0.000 0.878 128 L CB -0.136 41.843 42.059 -0.135 0.000 1.127 128 L HN 0.541 nan 8.230 nan 0.000 0.492 129 G N 1.504 110.359 108.800 0.092 0.000 2.234 129 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 129 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 129 G C 0.347 175.280 174.900 0.055 0.000 0.987 129 G CA 0.404 45.581 45.100 0.129 0.000 0.625 129 G HN 0.820 nan 8.290 nan 0.000 0.532 130 T N -2.242 112.306 114.554 -0.009 0.000 2.945 130 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 130 T C 0.886 175.416 174.700 -0.283 0.000 1.025 130 T CA 0.432 62.468 62.100 -0.107 0.000 1.039 130 T CB 2.275 71.158 68.868 0.025 0.000 1.068 130 T HN -0.029 nan 8.240 nan 0.000 0.497 131 E N 1.268 121.209 120.200 -0.431 0.000 2.273 131 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 131 E C 2.048 178.517 176.600 -0.218 0.000 1.002 131 E CA 1.460 57.593 56.400 -0.445 0.000 0.828 131 E CB -0.659 28.845 29.700 -0.327 0.000 0.747 131 E HN 0.824 nan 8.360 nan 0.000 0.491 132 A N 0.809 123.490 122.820 -0.231 0.000 2.235 132 A HA -0.060 4.260 4.320 -0.000 0.000 0.208 132 A C 0.701 178.244 177.584 -0.069 0.000 1.172 132 A CA 0.391 52.328 52.037 -0.166 0.000 0.786 132 A CB -0.627 18.238 19.000 -0.225 0.000 0.804 132 A HN 0.369 nan 8.150 nan 0.000 0.479 133 E N 1.549 121.713 120.200 -0.060 0.000 2.366 133 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 133 E C -2.489 174.069 176.600 -0.070 0.000 1.051 133 E CA -2.130 54.206 56.400 -0.106 0.000 0.884 133 E CB 0.282 29.916 29.700 -0.111 0.000 1.006 133 E HN 0.138 nan 8.360 nan 0.000 0.417 134 P HA -0.073 nan 4.420 nan 0.000 0.264 134 P C -0.021 177.288 177.300 0.015 0.000 1.183 134 P CA 0.231 63.259 63.100 -0.120 0.000 0.763 134 P CB 0.892 32.411 31.700 -0.302 0.000 0.807 135 E N 1.796 121.994 120.200 -0.003 0.000 2.396 135 E HA -0.013 4.337 4.350 -0.000 0.000 0.200 135 E C 0.838 177.428 176.600 -0.018 0.000 1.023 135 E CA 1.034 57.440 56.400 0.011 0.000 0.857 135 E CB -0.415 29.282 29.700 -0.006 0.000 0.775 135 E HN 0.728 nan 8.360 nan 0.000 0.525 136 G N -0.499 108.249 108.800 -0.087 0.000 2.734 136 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 136 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 136 G C -1.726 172.952 174.900 -0.370 0.000 1.422 136 G CA -0.496 44.435 45.100 -0.282 0.000 1.177 136 G HN 0.114 nan 8.290 nan 0.000 0.565 137 Y N 0.147 120.304 120.300 -0.239 0.000 2.620 137 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 137 Y C -1.315 174.688 175.900 0.171 0.000 1.173 137 Y CA -2.078 56.004 58.100 -0.031 0.000 1.076 137 Y CB 0.894 39.370 38.460 0.026 0.000 1.336 137 Y HN 0.850 nan 8.280 nan 0.000 0.459 138 I N 1.471 122.185 120.570 0.241 0.000 2.569 138 I HA 0.786 4.956 4.170 -0.000 0.000 0.290 138 I C -1.506 174.793 176.117 0.304 0.000 1.088 138 I CA -1.364 60.036 61.300 0.167 0.000 1.047 138 I CB 2.080 40.080 38.000 -0.000 0.000 1.237 138 I HN 0.705 nan 8.210 nan 0.000 0.421 139 V N 5.641 125.768 119.914 0.356 0.000 2.407 139 V HA 0.864 4.984 4.120 -0.000 0.000 0.278 139 V C 0.252 176.552 176.094 0.343 0.000 1.037 139 V CA 0.146 62.644 62.300 0.329 0.000 0.900 139 V CB 0.979 32.974 31.823 0.287 0.000 0.983 139 V HN 1.020 nan 8.190 nan 0.000 0.459 140 A N 7.204 130.218 122.820 0.324 0.000 2.340 140 A HA 0.863 5.183 4.320 -0.000 0.000 0.331 140 A C -0.953 176.842 177.584 0.352 0.000 1.140 140 A CA -0.802 51.449 52.037 0.355 0.000 0.801 140 A CB 1.349 20.559 19.000 0.351 0.000 1.234 140 A HN 0.908 nan 8.150 nan 0.000 0.469 141 L N 2.269 123.682 121.223 0.317 0.000 2.319 141 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 141 L C 0.690 177.771 176.870 0.352 0.000 1.005 141 L CA -0.037 54.968 54.840 0.276 0.000 0.828 141 L CB 1.069 43.230 42.059 0.170 0.000 1.227 141 L HN 1.317 nan 8.230 nan 0.000 0.415 142 G N 2.292 111.397 108.800 0.508 0.000 2.781 142 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.683 142 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.683 142 G C -1.430 173.805 174.900 0.559 0.000 1.390 142 G CA -0.133 45.289 45.100 0.537 0.000 0.850 142 G HN 0.812 nan 8.290 nan 0.000 0.557 143 Y N -2.152 118.240 120.300 0.154 0.000 2.715 143 Y HA 0.867 5.417 4.550 -0.000 0.000 0.331 143 Y C 0.071 175.987 175.900 0.027 0.000 1.197 143 Y CA -1.141 56.943 58.100 -0.026 0.000 1.079 143 Y CB 0.710 38.950 38.460 -0.367 0.000 1.298 143 Y HN 0.869 nan 8.280 nan 0.000 0.477 144 S N 0.532 116.219 115.700 -0.021 0.000 2.429 144 S HA 0.734 5.204 4.470 -0.000 0.000 0.302 144 S C -0.114 174.275 174.600 -0.352 0.000 1.115 144 S CA -0.249 57.822 58.200 -0.216 0.000 1.095 144 S CB 0.756 63.938 63.200 -0.029 0.000 0.987 144 S HN 1.092 nan 8.310 nan 0.000 0.474 145 G N 2.014 110.431 108.800 -0.638 0.000 2.481 145 G HA2 0.680 4.640 3.960 -0.000 0.000 0.315 145 G HA3 0.680 4.640 3.960 -0.000 0.000 0.315 145 G C -1.429 173.144 174.900 -0.545 0.000 1.231 145 G CA -0.674 44.219 45.100 -0.345 0.000 0.968 145 G HN 0.595 nan 8.290 nan 0.000 0.482 146 W N 0.512 121.810 121.300 -0.003 0.000 2.936 146 W HA 0.480 5.140 4.660 0.000 0.000 0.338 146 W C -0.058 176.476 176.519 0.026 0.000 1.121 146 W CA -0.665 56.678 57.345 -0.003 0.000 1.209 146 W CB 2.540 31.982 29.460 -0.031 0.000 1.420 146 W HN 0.449 nan 8.180 nan 0.000 0.516 147 S N 0.836 116.673 115.700 0.229 0.000 2.661 147 S HA 0.499 4.969 4.470 -0.000 0.000 0.265 147 S C 0.165 174.860 174.600 0.159 0.000 1.225 147 S CA -0.606 57.686 58.200 0.153 0.000 0.986 147 S CB 0.751 64.010 63.200 0.098 0.000 1.008 147 S HN 0.464 nan 8.310 nan 0.000 0.565 148 A N 0.270 123.153 122.820 0.106 0.000 2.561 148 A HA 0.434 4.754 4.320 -0.000 0.000 0.251 148 A C 1.596 179.228 177.584 0.080 0.000 1.062 148 A CA 0.446 52.531 52.037 0.079 0.000 0.761 148 A CB -1.503 17.526 19.000 0.050 0.000 0.986 148 A HN 1.642 nan 8.150 nan 0.000 0.510 149 G N 1.376 110.221 108.800 0.076 0.000 2.451 149 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.253 149 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.253 149 G C 1.192 176.145 174.900 0.089 0.000 1.033 149 G CA 0.901 46.041 45.100 0.068 0.000 0.633 149 G HN 0.748 nan 8.290 nan 0.000 0.537 150 Q N -0.328 119.547 119.800 0.126 0.000 2.197 150 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 150 Q C 2.697 178.812 176.000 0.192 0.000 0.993 150 Q CA 1.942 57.846 55.803 0.169 0.000 0.883 150 Q CB -0.372 28.495 28.738 0.216 0.000 0.916 150 Q HN 0.768 nan 8.270 nan 0.000 0.418 151 L N 1.008 122.295 121.223 0.107 0.000 2.072 151 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 151 L C 1.778 178.544 176.870 -0.174 0.000 1.079 151 L CA 1.759 56.450 54.840 -0.249 0.000 0.752 151 L CB -0.452 41.122 42.059 -0.808 0.000 0.906 151 L HN -0.021 nan 8.230 nan 0.000 0.436 152 E N -0.480 119.681 120.200 -0.065 0.000 2.171 152 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 152 E C 2.299 178.895 176.600 -0.007 0.000 0.997 152 E CA 1.721 58.104 56.400 -0.029 0.000 0.810 152 E CB -0.673 29.042 29.700 0.026 0.000 0.738 152 E HN 0.509 nan 8.360 nan 0.000 0.467 153 V N -0.113 119.819 119.914 0.030 0.000 2.788 153 V HA -0.104 4.016 4.120 -0.000 0.000 0.251 153 V C 1.649 177.788 176.094 0.076 0.000 1.068 153 V CA 1.368 63.698 62.300 0.051 0.000 1.090 153 V CB -0.045 31.817 31.823 0.064 0.000 0.710 153 V HN 0.157 nan 8.190 nan 0.000 0.467 154 E N 0.328 120.594 120.200 0.109 0.000 2.153 154 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 154 E C 2.157 178.873 176.600 0.194 0.000 0.988 154 E CA 1.671 58.190 56.400 0.198 0.000 0.811 154 E CB -0.170 29.739 29.700 0.349 0.000 0.746 154 E HN 0.635 nan 8.360 nan 0.000 0.466 155 L N 0.639 121.921 121.223 0.097 0.000 2.046 155 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 155 L C 2.791 179.699 176.870 0.064 0.000 1.077 155 L CA 1.642 56.529 54.840 0.079 0.000 0.747 155 L CB -0.861 41.185 42.059 -0.022 0.000 0.896 155 L HN 0.213 nan 8.230 nan 0.000 0.432 156 T N -2.916 111.662 114.554 0.040 0.000 3.155 156 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 156 T C 0.621 175.343 174.700 0.037 0.000 1.160 156 T CA 0.376 62.492 62.100 0.028 0.000 1.075 156 T CB -0.389 68.490 68.868 0.019 0.000 0.921 156 T HN 0.361 nan 8.240 nan 0.000 0.533 157 E N 1.439 121.674 120.200 0.058 0.000 2.239 157 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 157 E C -0.161 176.461 176.600 0.037 0.000 1.016 157 E CA -0.962 55.466 56.400 0.047 0.000 0.882 157 E CB 0.528 30.263 29.700 0.058 0.000 1.190 157 E HN 0.226 nan 8.360 nan 0.000 0.415 158 N N 0.993 119.700 118.700 0.012 0.000 3.091 158 N HA 0.055 4.795 4.740 -0.000 0.000 0.301 158 N C -0.277 175.205 175.510 -0.047 0.000 1.325 158 N CA 0.136 53.184 53.050 -0.002 0.000 1.143 158 N CB 0.548 39.033 38.487 -0.004 0.000 1.450 158 N HN 0.163 nan 8.380 nan 0.000 0.542 159 S N -0.574 115.078 115.700 -0.080 0.000 2.591 159 S HA 0.214 4.684 4.470 -0.000 0.000 0.235 159 S C 0.106 174.468 174.600 -0.397 0.000 1.074 159 S CA 0.157 58.171 58.200 -0.309 0.000 0.925 159 S CB 0.421 63.364 63.200 -0.429 0.000 0.818 159 S HN 0.429 nan 8.310 nan 0.000 0.535 160 W N 0.644 121.963 121.300 0.032 0.000 2.850 160 W HA 0.784 5.444 4.660 -0.000 0.000 0.349 160 W C -0.780 175.749 176.519 0.016 0.000 1.133 160 W CA -0.736 56.627 57.345 0.029 0.000 1.117 160 W CB 0.626 30.080 29.460 -0.011 0.000 1.442 160 W HN -0.082 nan 8.180 nan 0.000 0.575 161 L N 1.054 122.472 121.223 0.326 0.000 2.415 161 L HA 0.776 5.116 4.340 -0.000 0.000 0.256 161 L C -0.439 176.523 176.870 0.152 0.000 1.010 161 L CA -1.001 53.943 54.840 0.173 0.000 0.826 161 L CB 2.638 44.772 42.059 0.125 0.000 1.405 161 L HN 0.580 nan 8.230 nan 0.000 0.410 162 T N -0.682 113.929 114.554 0.096 0.000 2.903 162 T HA 0.819 5.169 4.350 -0.000 0.000 0.299 162 T C -1.030 173.744 174.700 0.123 0.000 1.093 162 T CA -0.693 61.468 62.100 0.101 0.000 1.002 162 T CB 2.613 71.505 68.868 0.041 0.000 1.127 162 T HN 0.423 nan 8.240 nan 0.000 0.488 163 I N -0.008 120.654 120.570 0.152 0.000 2.842 163 I HA 0.523 4.693 4.170 -0.000 0.000 0.297 163 I C -0.534 175.554 176.117 -0.047 0.000 1.380 163 I CA -0.750 60.604 61.300 0.091 0.000 1.018 163 I CB 2.343 40.392 38.000 0.083 0.000 1.311 163 I HN 1.014 nan 8.210 nan 0.000 0.439 164 E N 4.007 124.055 120.200 -0.253 0.000 2.436 164 E HA 0.487 4.837 4.350 -0.000 0.000 0.262 164 E C -0.624 175.789 176.600 -0.313 0.000 1.063 164 E CA 0.166 56.223 56.400 -0.571 0.000 0.944 164 E CB 0.782 30.231 29.700 -0.420 0.000 0.950 164 E HN 0.752 nan 8.360 nan 0.000 0.444 165 A N 3.669 126.195 122.820 -0.491 0.000 2.279 165 A HA 0.296 4.616 4.320 -0.000 0.000 0.303 165 A C -0.677 176.768 177.584 -0.233 0.000 1.108 165 A CA -0.328 51.330 52.037 -0.632 0.000 0.830 165 A CB 0.637 18.799 19.000 -1.397 0.000 1.106 165 A HN 0.754 nan 8.150 nan 0.000 0.493 166 D N 1.446 121.845 120.400 -0.001 0.000 2.780 166 D HA 0.320 4.960 4.640 -0.000 0.000 0.242 166 D C -2.448 173.878 176.300 0.043 0.000 1.135 166 D CA -1.463 52.560 54.000 0.038 0.000 0.859 166 D CB 2.104 42.950 40.800 0.077 0.000 1.530 166 D HN 0.198 nan 8.370 nan 0.000 0.493 167 P HA -0.216 nan 4.420 nan 0.000 0.216 167 P C 0.864 178.107 177.300 -0.095 0.000 1.150 167 P CA 1.271 64.341 63.100 -0.049 0.000 0.843 167 P CB 0.504 32.331 31.700 0.211 0.000 0.787 168 E N 0.239 120.459 120.200 0.032 0.000 2.097 168 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 168 E C 2.061 178.643 176.600 -0.030 0.000 1.000 168 E CA 0.558 56.979 56.400 0.035 0.000 0.804 168 E CB -1.340 28.388 29.700 0.046 0.000 0.740 168 E HN 0.160 nan 8.360 nan 0.000 0.454 169 L N 0.448 121.656 121.223 -0.024 0.000 2.265 169 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 169 L C 1.632 178.391 176.870 -0.185 0.000 1.117 169 L CA 1.576 56.366 54.840 -0.083 0.000 0.782 169 L CB -0.328 41.693 42.059 -0.062 0.000 0.914 169 L HN 0.198 nan 8.230 nan 0.000 0.441 170 I N -1.952 118.443 120.570 -0.291 0.000 2.729 170 I HA -0.136 4.034 4.170 -0.000 0.000 0.256 170 I C 1.063 176.871 176.117 -0.515 0.000 1.115 170 I CA 0.583 61.553 61.300 -0.550 0.000 1.446 170 I CB -0.187 37.196 38.000 -1.028 0.000 1.176 170 I HN 0.024 nan 8.210 nan 0.000 0.446 171 F N 0.781 120.711 119.950 -0.033 0.000 2.708 171 F HA 0.304 4.831 4.527 -0.000 0.000 0.300 171 F C 0.756 176.539 175.800 -0.029 0.000 1.118 171 F CA -0.341 57.633 58.000 -0.043 0.000 1.307 171 F CB -0.709 38.281 39.000 -0.018 0.000 0.986 171 F HN 0.034 nan 8.300 nan 0.000 0.522 172 N N -1.543 117.203 118.700 0.078 0.000 2.919 172 N HA -0.012 4.728 4.740 -0.000 0.000 0.263 172 N C 0.471 175.997 175.510 0.027 0.000 0.913 172 N CA 0.329 53.416 53.050 0.062 0.000 1.085 172 N CB -0.099 38.430 38.487 0.069 0.000 1.553 172 N HN -0.028 nan 8.380 nan 0.000 0.932 173 T N 3.036 117.593 114.554 0.006 0.000 2.902 173 T HA 0.192 4.542 4.350 -0.000 0.000 0.301 173 T C -2.563 172.144 174.700 0.011 0.000 1.012 173 T CA -1.159 60.943 62.100 0.004 0.000 1.151 173 T CB 0.351 69.212 68.868 -0.012 0.000 0.946 173 T HN -0.146 nan 8.240 nan 0.000 0.542 174 P HA -0.010 nan 4.420 nan 0.000 0.266 174 P C 1.149 178.475 177.300 0.043 0.000 1.186 174 P CA -0.341 62.777 63.100 0.031 0.000 0.767 174 P CB 0.362 32.085 31.700 0.039 0.000 0.820 175 V N 2.605 122.539 119.914 0.035 0.000 2.231 175 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 175 V C 1.879 178.046 176.094 0.122 0.000 1.054 175 V CA 2.041 64.383 62.300 0.071 0.000 1.015 175 V CB -1.558 30.294 31.823 0.048 0.000 0.638 175 V HN 0.717 nan 8.190 nan 0.000 0.444 176 H N -0.532 118.589 119.070 0.085 0.000 2.539 176 H HA -0.156 4.400 4.556 -0.000 0.000 0.292 176 H C 1.952 177.337 175.328 0.095 0.000 1.069 176 H CA 1.234 57.332 56.048 0.083 0.000 1.244 176 H CB 0.199 29.996 29.762 0.058 0.000 1.365 176 H HN 0.598 nan 8.280 nan 0.000 0.575 177 E N -0.433 119.877 120.200 0.183 0.000 2.490 177 E HA 0.021 4.371 4.350 -0.000 0.000 0.209 177 E C 1.491 178.137 176.600 0.076 0.000 0.971 177 E CA -0.210 56.260 56.400 0.116 0.000 0.988 177 E CB 0.505 30.246 29.700 0.069 0.000 1.029 177 E HN 0.297 nan 8.360 nan 0.000 0.496 178 K N 0.534 120.983 120.400 0.081 0.000 2.089 178 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 178 K C 1.653 178.281 176.600 0.047 0.000 1.048 178 K CA 1.893 58.191 56.287 0.018 0.000 0.926 178 K CB -0.144 32.358 32.500 0.003 0.000 0.714 178 K HN 0.212 nan 8.250 nan 0.000 0.448 179 W N 1.841 123.123 121.300 -0.030 0.000 2.444 179 W HA -0.104 4.556 4.660 -0.000 0.000 0.308 179 W C 2.306 178.816 176.519 -0.015 0.000 1.183 179 W CA 1.120 58.453 57.345 -0.020 0.000 1.340 179 W CB -0.391 29.079 29.460 0.017 0.000 1.138 179 W HN 0.046 nan 8.180 nan 0.000 0.510 180 Q N 0.988 120.724 119.800 -0.105 0.000 2.173 180 Q HA -0.315 4.025 4.340 -0.000 0.000 0.208 180 Q C 2.124 177.952 176.000 -0.286 0.000 0.989 180 Q CA 2.391 58.017 55.803 -0.296 0.000 0.872 180 Q CB -0.435 28.283 28.738 -0.032 0.000 0.909 180 Q HN 0.407 nan 8.270 nan 0.000 0.420 181 K N -0.908 119.389 120.400 -0.171 0.000 2.305 181 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 181 K C 1.842 178.339 176.600 -0.172 0.000 1.047 181 K CA 0.685 56.888 56.287 -0.141 0.000 0.976 181 K CB 0.011 32.462 32.500 -0.081 0.000 0.765 181 K HN 0.210 nan 8.250 nan 0.000 0.474 182 A N 2.235 124.921 122.820 -0.223 0.000 1.832 182 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 182 A C 2.102 179.555 177.584 -0.218 0.000 1.200 182 A CA 1.543 53.460 52.037 -0.200 0.000 0.610 182 A CB -0.785 18.102 19.000 -0.189 0.000 0.842 182 A HN 0.470 nan 8.150 nan 0.000 0.444 183 I N -2.338 118.002 120.570 -0.383 0.000 2.208 183 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 183 I C 2.322 178.306 176.117 -0.223 0.000 1.097 183 I CA 2.172 63.282 61.300 -0.317 0.000 1.363 183 I CB -0.971 36.729 38.000 -0.500 0.000 1.051 183 I HN 0.356 nan 8.210 nan 0.000 0.413 184 Q N 1.315 120.970 119.800 -0.242 0.000 2.181 184 Q HA -0.246 4.094 4.340 -0.000 0.000 0.205 184 Q C 2.226 178.165 176.000 -0.101 0.000 0.980 184 Q CA 1.966 57.677 55.803 -0.154 0.000 0.862 184 Q CB -0.150 28.504 28.738 -0.140 0.000 0.905 184 Q HN 0.517 nan 8.270 nan 0.000 0.429 185 K N 0.525 120.867 120.400 -0.097 0.000 2.362 185 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 185 K C 0.964 177.540 176.600 -0.040 0.000 1.046 185 K CA 0.617 56.871 56.287 -0.055 0.000 0.952 185 K CB 0.187 32.662 32.500 -0.041 0.000 0.753 185 K HN 0.150 nan 8.250 nan 0.000 0.466 186 L N 0.184 121.376 121.223 -0.052 0.000 2.728 186 L HA 0.251 4.591 4.340 -0.000 0.000 0.235 186 L C 0.621 177.470 176.870 -0.034 0.000 1.197 186 L CA 0.066 54.888 54.840 -0.030 0.000 0.992 186 L CB 0.107 42.152 42.059 -0.023 0.000 1.263 186 L HN 0.391 nan 8.230 nan 0.000 0.484 187 G N 2.053 110.828 108.800 -0.042 0.000 2.283 187 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 187 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 187 G C 0.096 174.969 174.900 -0.044 0.000 1.029 187 G CA 0.953 46.030 45.100 -0.038 0.000 0.840 187 G HN 0.577 nan 8.290 nan 0.000 0.505 188 I N -4.030 116.500 120.570 -0.067 0.000 3.074 188 I HA 0.907 5.077 4.170 -0.000 0.000 0.310 188 I C -0.398 175.657 176.117 -0.103 0.000 1.153 188 I CA -1.264 59.995 61.300 -0.069 0.000 0.993 188 I CB 2.416 40.383 38.000 -0.056 0.000 1.237 188 I HN 0.005 nan 8.210 nan 0.000 0.443 189 S N 2.723 118.375 115.700 -0.080 0.000 2.548 189 S HA 0.613 5.083 4.470 -0.000 0.000 0.276 189 S C -2.520 172.054 174.600 -0.044 0.000 1.129 189 S CA -0.754 57.393 58.200 -0.088 0.000 0.931 189 S CB 1.612 64.775 63.200 -0.061 0.000 1.068 189 S HN 0.634 nan 8.310 nan 0.000 0.480 190 P HA 0.096 nan 4.420 nan 0.000 0.269 190 P C 0.849 178.175 177.300 0.042 0.000 1.200 190 P CA 0.149 63.286 63.100 0.063 0.000 0.779 190 P CB 0.183 31.965 31.700 0.136 0.000 0.841 191 A N 1.907 124.758 122.820 0.053 0.000 2.817 191 A HA -0.274 4.046 4.320 -0.000 0.000 0.206 191 A C 0.960 178.557 177.584 0.022 0.000 1.089 191 A CA 1.634 53.691 52.037 0.033 0.000 1.047 191 A CB -1.593 17.427 19.000 0.034 0.000 0.732 191 A HN 0.727 nan 8.150 nan 0.000 0.553 192 Q N 0.000 119.813 119.800 0.022 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 192 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481