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 2q6w_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.516 176.600 -0.140 0.000 1.382 3 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 3 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 4 E N 0.429 120.520 120.200 -0.182 0.000 2.290 4 E HA 0.160 4.510 4.350 0.000 0.000 0.197 4 E C 0.023 176.141 176.600 -0.804 0.000 0.948 4 E CA 0.221 56.369 56.400 -0.419 0.000 0.895 4 E CB 0.460 29.970 29.700 -0.317 0.000 0.865 4 E HN 0.372 nan 8.360 nan 0.000 0.486 5 H N -0.838 118.186 119.070 -0.076 0.000 3.037 5 H HA 0.452 5.008 4.556 0.000 0.000 0.355 5 H C -1.175 174.057 175.328 -0.160 0.000 1.263 5 H CA -0.672 55.263 56.048 -0.189 0.000 1.129 5 H CB 1.994 31.709 29.762 -0.078 0.000 1.861 5 H HN -0.193 nan 8.280 nan 0.000 0.546 6 V N 1.677 121.511 119.914 -0.133 0.000 2.808 6 V HA 0.335 4.455 4.120 0.000 0.000 0.308 6 V C -0.273 175.795 176.094 -0.043 0.000 1.099 6 V CA -0.693 61.567 62.300 -0.066 0.000 0.920 6 V CB 2.306 34.074 31.823 -0.092 0.000 1.014 6 V HN 0.511 nan 8.190 nan 0.000 0.425 7 I N 4.893 125.504 120.570 0.067 0.000 2.406 7 I HA 0.599 4.769 4.170 0.000 0.000 0.290 7 I C -0.269 175.882 176.117 0.056 0.000 0.999 7 I CA -0.536 60.857 61.300 0.154 0.000 1.124 7 I CB 1.451 39.618 38.000 0.279 0.000 1.289 7 I HN 0.556 nan 8.210 nan 0.000 0.441 8 I N 4.004 124.562 120.570 -0.020 0.000 2.509 8 I HA 0.439 4.609 4.170 0.000 0.000 0.293 8 I C -0.152 175.694 176.117 -0.451 0.000 1.020 8 I CA -0.675 60.520 61.300 -0.176 0.000 1.088 8 I CB 2.003 39.908 38.000 -0.160 0.000 1.267 8 I HN 0.644 nan 8.210 nan 0.000 0.430 9 Q N 5.216 124.607 119.800 -0.682 0.000 2.340 9 Q HA 0.666 5.006 4.340 0.000 0.000 0.259 9 Q C -1.176 174.387 176.000 -0.728 0.000 0.964 9 Q CA -0.609 54.449 55.803 -1.241 0.000 0.900 9 Q CB 1.607 29.563 28.738 -1.303 0.000 1.228 9 Q HN 0.796 nan 8.270 nan 0.000 0.449 10 A N 4.841 127.263 122.820 -0.663 0.000 2.318 10 A HA 0.535 4.855 4.320 0.000 0.000 0.317 10 A C -1.072 176.293 177.584 -0.365 0.000 1.159 10 A CA -0.695 51.131 52.037 -0.352 0.000 0.799 10 A CB 0.815 19.721 19.000 -0.156 0.000 1.194 10 A HN 0.851 nan 8.150 nan 0.000 0.479 11 E N 1.396 121.475 120.200 -0.202 0.000 2.288 11 E HA 0.781 5.131 4.350 0.000 0.000 0.268 11 E C -1.201 175.469 176.600 0.116 0.000 0.885 11 E CA -0.670 55.669 56.400 -0.102 0.000 0.767 11 E CB 2.137 31.830 29.700 -0.011 0.000 1.220 11 E HN 0.652 nan 8.360 nan 0.000 0.427 12 F N -0.469 119.549 119.950 0.113 0.000 2.626 12 F HA 0.685 5.212 4.527 0.000 0.000 0.311 12 F C -1.939 173.962 175.800 0.168 0.000 1.088 12 F CA -1.534 56.537 58.000 0.119 0.000 0.949 12 F CB 1.260 40.314 39.000 0.089 0.000 1.322 12 F HN 0.524 nan 8.300 nan 0.000 0.461 13 Y N 2.287 122.837 120.300 0.415 0.000 2.457 13 Y HA 0.725 5.275 4.550 0.000 0.000 0.343 13 Y C -1.998 174.059 175.900 0.261 0.000 0.994 13 Y CA -1.288 57.001 58.100 0.316 0.000 1.031 13 Y CB 2.045 40.598 38.460 0.154 0.000 1.246 13 Y HN 0.937 nan 8.280 nan 0.000 0.449 14 L N 6.721 127.810 121.223 -0.224 0.000 2.349 14 L HA 0.590 4.930 4.340 0.000 0.000 0.278 14 L C -1.709 175.063 176.870 -0.163 0.000 0.996 14 L CA -0.298 54.460 54.840 -0.137 0.000 0.825 14 L CB 1.167 43.099 42.059 -0.213 0.000 1.243 14 L HN 0.644 nan 8.230 nan 0.000 0.412 15 N N 5.379 124.084 118.700 0.008 0.000 2.417 15 N HA 0.570 5.310 4.740 0.000 0.000 0.300 15 N C -2.129 173.384 175.510 0.006 0.000 1.102 15 N CA -1.173 51.906 53.050 0.048 0.000 0.886 15 N CB 1.838 40.399 38.487 0.123 0.000 1.203 15 N HN 0.511 nan 8.380 nan 0.000 0.496 16 P HA 0.216 nan 4.420 nan 0.000 0.261 16 P C -0.569 176.742 177.300 0.019 0.000 1.352 16 P CA 0.156 63.267 63.100 0.018 0.000 0.891 16 P CB 0.321 32.017 31.700 -0.007 0.000 1.383 17 D N 0.549 120.952 120.400 0.005 0.000 2.310 17 D HA -0.116 4.524 4.640 0.000 0.000 0.212 17 D C 0.593 176.882 176.300 -0.017 0.000 0.965 17 D CA 0.521 54.532 54.000 0.019 0.000 0.879 17 D CB -0.368 40.459 40.800 0.046 0.000 0.921 17 D HN 0.105 nan 8.370 nan 0.000 0.510 18 Q N -0.450 119.305 119.800 -0.075 0.000 2.457 18 Q HA -0.168 4.172 4.340 0.000 0.000 0.283 18 Q C -0.861 174.960 176.000 -0.297 0.000 1.234 18 Q CA 0.320 56.056 55.803 -0.112 0.000 0.877 18 Q CB -1.756 27.073 28.738 0.150 0.000 1.250 18 Q HN 0.190 nan 8.270 nan 0.000 0.481 19 S N -0.087 115.380 115.700 -0.388 0.000 2.513 19 S HA 0.684 5.154 4.470 0.000 0.000 0.276 19 S C 0.460 174.861 174.600 -0.333 0.000 1.254 19 S CA -0.177 57.909 58.200 -0.190 0.000 1.053 19 S CB 1.751 64.968 63.200 0.028 0.000 0.958 19 S HN 0.443 nan 8.310 nan 0.000 0.491 20 G N 1.109 109.821 108.800 -0.147 0.000 2.519 20 G HA2 0.660 4.620 3.960 0.000 0.000 0.307 20 G HA3 0.660 4.620 3.960 0.000 0.000 0.307 20 G C -1.468 173.232 174.900 -0.332 0.000 1.266 20 G CA -0.614 44.418 45.100 -0.112 0.000 0.970 20 G HN 0.618 nan 8.290 nan 0.000 0.481 21 E N -0.132 119.676 120.200 -0.653 0.000 2.372 21 E HA 0.574 4.924 4.350 0.000 0.000 0.279 21 E C -2.242 174.205 176.600 -0.255 0.000 0.946 21 E CA -0.795 55.281 56.400 -0.541 0.000 0.769 21 E CB 2.551 31.612 29.700 -1.064 0.000 1.230 21 E HN 0.329 nan 8.360 nan 0.000 0.442 22 F N 5.157 125.004 119.950 -0.173 0.000 2.557 22 F HA 0.613 5.140 4.527 0.000 0.000 0.316 22 F C -1.500 174.238 175.800 -0.102 0.000 1.141 22 F CA -0.491 57.445 58.000 -0.107 0.000 0.922 22 F CB 1.414 40.420 39.000 0.010 0.000 1.194 22 F HN 0.570 nan 8.300 nan 0.000 0.443 23 M N 4.671 123.941 119.600 -0.549 0.000 2.682 23 M HA 0.675 5.155 4.480 0.000 0.000 0.272 23 M C -2.390 173.459 176.300 -0.752 0.000 1.232 23 M CA -0.690 54.367 55.300 -0.405 0.000 0.849 23 M CB 1.867 34.394 32.600 -0.122 0.000 1.695 23 M HN 0.354 nan 8.290 nan 0.000 0.481 24 F N 0.394 119.891 119.950 -0.755 0.000 2.546 24 F HA 0.734 5.261 4.527 0.000 0.000 0.320 24 F C -0.705 174.922 175.800 -0.288 0.000 1.076 24 F CA -0.091 57.558 58.000 -0.585 0.000 0.928 24 F CB 1.777 40.274 39.000 -0.838 0.000 1.189 24 F HN 0.734 nan 8.300 nan 0.000 0.465 25 D N 2.595 123.016 120.400 0.035 0.000 2.879 25 D HA 0.244 4.884 4.640 0.000 0.000 0.236 25 D C -1.924 174.480 176.300 0.173 0.000 1.171 25 D CA -0.255 53.791 54.000 0.077 0.000 0.868 25 D CB 2.129 42.926 40.800 -0.005 0.000 1.598 25 D HN 0.354 nan 8.370 nan 0.000 0.497 26 F N 3.258 123.239 119.950 0.051 0.000 2.477 26 F HA 0.240 4.767 4.527 0.000 0.000 0.335 26 F C -0.093 175.750 175.800 0.072 0.000 1.130 26 F CA -0.641 57.389 58.000 0.050 0.000 0.948 26 F CB 0.877 39.878 39.000 0.001 0.000 1.154 26 F HN 0.251 nan 8.300 nan 0.000 0.439 27 D N 4.555 124.659 120.400 -0.492 0.000 2.733 27 D HA -0.190 4.450 4.640 0.000 0.000 0.232 27 D C 1.229 177.495 176.300 -0.056 0.000 1.161 27 D CA 1.873 55.688 54.000 -0.307 0.000 0.653 27 D CB -1.182 39.390 40.800 -0.380 0.000 1.052 27 D HN 1.286 nan 8.370 nan 0.000 0.424 28 G N -0.992 107.808 108.800 -0.000 0.000 2.175 28 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 28 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 28 G C -0.230 174.751 174.900 0.135 0.000 0.982 28 G CA 0.191 45.335 45.100 0.073 0.000 0.641 28 G HN 0.453 nan 8.290 nan 0.000 0.527 29 D N 0.493 120.983 120.400 0.151 0.000 2.256 29 D HA 0.403 5.043 4.640 0.000 0.000 0.246 29 D C -0.104 176.322 176.300 0.210 0.000 1.042 29 D CA -0.382 53.731 54.000 0.187 0.000 0.841 29 D CB 1.562 42.496 40.800 0.223 0.000 1.223 29 D HN 0.374 nan 8.370 nan 0.000 0.470 30 E N 2.574 122.896 120.200 0.202 0.000 2.290 30 E HA 0.102 4.452 4.350 0.000 0.000 0.277 30 E C 0.698 177.476 176.600 0.298 0.000 1.035 30 E CA -0.245 56.272 56.400 0.195 0.000 0.873 30 E CB 0.750 30.564 29.700 0.189 0.000 1.029 30 E HN 0.430 nan 8.360 nan 0.000 0.419 31 I N 4.902 125.614 120.570 0.237 0.000 2.296 31 I HA 0.029 4.199 4.170 0.000 0.000 0.242 31 I C 0.568 176.993 176.117 0.514 0.000 1.087 31 I CA 0.649 62.173 61.300 0.375 0.000 1.393 31 I CB -0.054 38.073 38.000 0.211 0.000 1.093 31 I HN 0.482 nan 8.210 nan 0.000 0.421 32 F N -0.762 119.256 119.950 0.114 0.000 3.052 32 F HA 0.541 5.068 4.527 0.000 0.000 0.323 32 F C -0.861 174.942 175.800 0.004 0.000 1.178 32 F CA -1.230 56.718 58.000 -0.087 0.000 0.892 32 F CB 0.927 39.487 39.000 -0.733 0.000 1.416 32 F HN -0.029 nan 8.300 nan 0.000 0.488 33 H N -1.002 118.143 119.070 0.126 0.000 3.016 33 H HA 0.714 5.270 4.556 0.000 0.000 0.362 33 H C -2.153 173.313 175.328 0.231 0.000 1.233 33 H CA -1.119 55.002 56.048 0.121 0.000 1.124 33 H CB 1.440 31.233 29.762 0.053 0.000 1.850 33 H HN 0.686 nan 8.280 nan 0.000 0.549 34 V N 2.295 122.394 119.914 0.308 0.000 2.383 34 V HA 0.011 4.131 4.120 0.000 0.000 0.275 34 V C 0.483 176.721 176.094 0.239 0.000 1.036 34 V CA -0.449 61.958 62.300 0.177 0.000 0.889 34 V CB 0.887 32.801 31.823 0.152 0.000 0.985 34 V HN 0.744 nan 8.190 nan 0.000 0.459 35 D N 5.457 125.936 120.400 0.133 0.000 2.389 35 D HA -0.002 4.638 4.640 0.000 0.000 0.263 35 D C 1.116 177.490 176.300 0.125 0.000 1.255 35 D CA -0.076 54.028 54.000 0.174 0.000 0.914 35 D CB 0.982 41.843 40.800 0.100 0.000 1.116 35 D HN 0.315 nan 8.370 nan 0.000 0.502 36 M N 3.639 123.319 119.600 0.133 0.000 2.082 36 M HA -0.180 4.300 4.480 0.000 0.000 0.258 36 M C 1.846 178.196 176.300 0.083 0.000 1.069 36 M CA 1.413 56.775 55.300 0.103 0.000 1.102 36 M CB -1.337 31.325 32.600 0.104 0.000 1.336 36 M HN 0.557 nan 8.290 nan 0.000 0.404 37 A N -0.918 121.951 122.820 0.081 0.000 2.238 37 A HA -0.023 4.297 4.320 0.000 0.000 0.208 37 A C 1.700 179.316 177.584 0.054 0.000 1.177 37 A CA 0.798 52.875 52.037 0.066 0.000 0.804 37 A CB -0.217 18.823 19.000 0.066 0.000 0.823 37 A HN 0.533 nan 8.150 nan 0.000 0.482 38 K N -0.653 119.779 120.400 0.053 0.000 2.520 38 K HA 0.120 4.440 4.320 0.000 0.000 0.206 38 K C -0.639 175.978 176.600 0.028 0.000 1.122 38 K CA -0.200 56.110 56.287 0.039 0.000 1.045 38 K CB 0.543 33.066 32.500 0.039 0.000 0.932 38 K HN 0.360 nan 8.250 nan 0.000 0.571 39 K N 2.026 122.444 120.400 0.030 0.000 3.356 39 K HA -0.251 4.069 4.320 0.000 0.000 0.270 39 K C -0.532 176.072 176.600 0.007 0.000 0.901 39 K CA 0.837 57.133 56.287 0.016 0.000 0.688 39 K CB -1.232 31.270 32.500 0.003 0.000 1.460 39 K HN 0.320 nan 8.250 nan 0.000 0.458 40 E N 0.935 121.141 120.200 0.011 0.000 2.234 40 E HA 0.199 4.549 4.350 0.000 0.000 0.266 40 E C -0.612 175.964 176.600 -0.040 0.000 0.877 40 E CA -0.698 55.700 56.400 -0.005 0.000 0.758 40 E CB 1.557 31.260 29.700 0.004 0.000 1.170 40 E HN 0.234 nan 8.360 nan 0.000 0.415 41 T N 1.385 115.891 114.554 -0.079 0.000 2.869 41 T HA 0.331 4.681 4.350 0.000 0.000 0.295 41 T C -0.474 174.002 174.700 -0.373 0.000 0.987 41 T CA -0.446 61.502 62.100 -0.254 0.000 1.109 41 T CB 0.558 69.172 68.868 -0.423 0.000 0.932 41 T HN 0.128 nan 8.240 nan 0.000 0.518 42 V N 5.864 125.482 119.914 -0.492 0.000 2.349 42 V HA 0.373 4.493 4.120 0.000 0.000 0.284 42 V C -0.491 175.420 176.094 -0.305 0.000 1.014 42 V CA -1.257 60.812 62.300 -0.384 0.000 0.826 42 V CB 0.534 32.043 31.823 -0.523 0.000 1.009 42 V HN 0.951 nan 8.190 nan 0.000 0.431 43 W N 3.489 124.833 121.300 0.074 0.000 2.238 43 W HA 0.466 5.126 4.660 0.000 0.000 0.321 43 W C 1.533 178.137 176.519 0.141 0.000 1.293 43 W CA -0.384 57.085 57.345 0.206 0.000 1.204 43 W CB 0.695 30.260 29.460 0.176 0.000 1.167 43 W HN 0.512 nan 8.180 nan 0.000 0.553 44 R N 1.906 122.670 120.500 0.440 0.000 2.081 44 R HA 0.009 4.349 4.340 0.000 0.000 0.235 44 R C 0.029 176.284 176.300 -0.075 0.000 1.131 44 R CA 1.499 57.717 56.100 0.197 0.000 0.960 44 R CB -0.432 30.041 30.300 0.288 0.000 0.856 44 R HN 0.518 nan 8.270 nan 0.000 0.436 45 L N 1.068 122.018 121.223 -0.455 0.000 2.313 45 L HA 0.497 4.837 4.340 0.000 0.000 0.283 45 L C -0.193 176.459 176.870 -0.363 0.000 1.013 45 L CA -0.534 53.934 54.840 -0.621 0.000 0.816 45 L CB 1.604 42.962 42.059 -1.168 0.000 1.236 45 L HN 0.274 nan 8.230 nan 0.000 0.419 46 E N 3.011 123.118 120.200 -0.155 0.000 0.000 46 E HA 0.116 4.466 4.350 0.000 0.000 0.000 46 E C -1.116 nan 176.600 nan 0.000 0.000 46 E CA 0.166 56.537 56.400 -0.049 0.000 0.000 46 E CB 1.667 31.347 29.700 -0.033 0.000 0.000 46 E HN 0.751 nan 8.360 nan 0.000 0.000 47 E N -0.535 119.612 120.200 -0.087 0.000 0.000 47 E HA -0.010 4.340 4.350 0.000 0.000 0.000 47 E C 0.182 176.908 176.600 0.210 0.000 0.000 47 E CA -0.034 56.377 56.400 0.019 0.000 0.000 47 E CB -0.566 29.162 29.700 0.046 0.000 0.000 47 E HN 0.232 nan 8.360 nan 0.000 0.000 48 F N 2.510 122.444 119.950 -0.027 0.000 2.234 48 F HA 0.256 4.783 4.527 0.000 0.000 0.299 48 F C 2.499 177.865 175.800 -0.725 0.000 1.087 48 F CA 1.752 59.662 58.000 -0.150 0.000 1.340 48 F CB -0.864 38.172 39.000 0.060 0.000 1.031 48 F HN 0.286 nan 8.300 nan 0.000 0.500 49 G N -0.312 107.985 108.800 -0.839 0.000 2.509 49 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 49 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 49 G C 1.786 176.334 174.900 -0.586 0.000 1.124 49 G CA 0.160 44.427 45.100 -1.388 0.000 0.776 49 G HN 0.277 nan 8.290 nan 0.000 0.547 50 R N -1.063 119.236 120.500 -0.335 0.000 2.276 50 R HA 0.180 4.520 4.340 0.000 0.000 0.203 50 R C 1.285 177.329 176.300 -0.428 0.000 1.017 50 R CA 0.394 56.283 56.100 -0.352 0.000 1.010 50 R CB -0.082 29.972 30.300 -0.410 0.000 0.900 50 R HN 0.447 nan 8.270 nan 0.000 0.469 51 F N -0.655 119.104 119.950 -0.318 0.000 2.694 51 F HA 0.393 4.920 4.527 0.000 0.000 0.292 51 F C 0.815 176.457 175.800 -0.263 0.000 1.121 51 F CA -0.159 57.688 58.000 -0.255 0.000 1.352 51 F CB 0.732 39.587 39.000 -0.241 0.000 1.107 51 F HN -0.085 nan 8.300 nan 0.000 0.597 52 A N -0.595 122.110 122.820 -0.190 0.000 2.511 52 A HA 0.646 4.966 4.320 0.000 0.000 0.293 52 A C -0.969 176.563 177.584 -0.087 0.000 1.098 52 A CA -0.210 51.765 52.037 -0.104 0.000 0.643 52 A CB 0.500 19.494 19.000 -0.010 0.000 1.302 52 A HN -0.011 nan 8.150 nan 0.000 0.446 53 S N -0.653 115.099 115.700 0.086 0.000 2.600 53 S HA 0.870 5.340 4.470 0.000 0.000 0.300 53 S C -1.067 173.687 174.600 0.257 0.000 1.087 53 S CA -0.495 57.823 58.200 0.197 0.000 0.965 53 S CB 1.620 64.861 63.200 0.068 0.000 1.089 53 S HN 1.728 nan 8.310 nan 0.000 0.496 54 F N 1.186 121.149 119.950 0.022 0.000 2.547 54 F HA 0.570 5.097 4.527 0.000 0.000 0.316 54 F C -0.483 175.250 175.800 -0.112 0.000 1.121 54 F CA -0.775 57.135 58.000 -0.152 0.000 0.911 54 F CB 1.919 40.556 39.000 -0.606 0.000 1.179 54 F HN 0.738 nan 8.300 nan 0.000 0.443 55 E N 4.572 124.286 120.200 -0.809 0.000 2.029 55 E HA 0.362 4.712 4.350 0.000 0.000 0.276 55 E C 0.673 176.858 176.600 -0.692 0.000 1.163 55 E CA 0.439 56.486 56.400 -0.588 0.000 0.909 55 E CB 0.918 30.349 29.700 -0.448 0.000 1.046 55 E HN 0.699 nan 8.360 nan 0.000 0.406 56 A N 4.435 127.105 122.820 -0.251 0.000 2.024 56 A HA -0.243 4.077 4.320 0.000 0.000 0.220 56 A C 1.886 179.400 177.584 -0.116 0.000 1.164 56 A CA 1.620 53.626 52.037 -0.051 0.000 0.643 56 A CB -0.390 18.610 19.000 0.001 0.000 0.806 56 A HN 0.612 nan 8.150 nan 0.000 0.451 57 Q N 0.185 119.896 119.800 -0.148 0.000 2.234 57 Q HA -0.087 4.254 4.340 0.000 0.000 0.206 57 Q C 1.846 177.764 176.000 -0.137 0.000 0.980 57 Q CA 1.975 57.707 55.803 -0.119 0.000 0.869 57 Q CB -1.044 27.634 28.738 -0.100 0.000 0.912 57 Q HN 0.521 nan 8.270 nan 0.000 0.436 58 G N -0.364 108.307 108.800 -0.215 0.000 2.408 58 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 58 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 58 G C 1.435 176.240 174.900 -0.159 0.000 1.150 58 G CA 0.889 45.902 45.100 -0.145 0.000 0.776 58 G HN 0.522 nan 8.290 nan 0.000 0.542 59 A N 0.801 123.390 122.820 -0.384 0.000 1.855 59 A HA 0.104 4.424 4.320 0.000 0.000 0.215 59 A C 2.387 179.842 177.584 -0.215 0.000 1.191 59 A CA 1.139 52.680 52.037 -0.826 0.000 0.613 59 A CB -0.529 17.916 19.000 -0.925 0.000 0.829 59 A HN 0.270 nan 8.150 nan 0.000 0.442 60 L N -0.570 120.582 121.223 -0.118 0.000 1.990 60 L HA -0.290 4.050 4.340 0.000 0.000 0.213 60 L C 3.109 179.974 176.870 -0.009 0.000 1.072 60 L CA 2.218 57.040 54.840 -0.029 0.000 0.755 60 L CB -1.395 40.647 42.059 -0.028 0.000 0.889 60 L HN 0.501 nan 8.230 nan 0.000 0.432 61 A N -0.182 122.625 122.820 -0.022 0.000 1.865 61 A HA -0.271 4.049 4.320 0.000 0.000 0.217 61 A C 2.055 179.655 177.584 0.027 0.000 1.191 61 A CA 2.170 54.206 52.037 -0.002 0.000 0.623 61 A CB -0.899 18.098 19.000 -0.005 0.000 0.826 61 A HN 0.562 nan 8.150 nan 0.000 0.444 62 N N -0.498 118.240 118.700 0.064 0.000 2.149 62 N HA -0.142 4.598 4.740 0.000 0.000 0.188 62 N C 1.470 177.054 175.510 0.124 0.000 1.019 62 N CA 1.340 54.472 53.050 0.135 0.000 0.857 62 N CB -0.188 38.474 38.487 0.292 0.000 0.997 62 N HN 0.333 nan 8.380 nan 0.000 0.426 63 I N 1.145 121.789 120.570 0.122 0.000 2.546 63 I HA -0.096 4.074 4.170 0.000 0.000 0.255 63 I C 2.381 178.485 176.117 -0.022 0.000 1.163 63 I CA 0.483 61.853 61.300 0.115 0.000 1.457 63 I CB -1.456 36.647 38.000 0.171 0.000 1.092 63 I HN 0.040 nan 8.210 nan 0.000 0.434 64 A N 0.286 123.087 122.820 -0.032 0.000 1.969 64 A HA -0.092 4.228 4.320 0.000 0.000 0.218 64 A C 2.526 180.055 177.584 -0.091 0.000 1.169 64 A CA 1.378 53.362 52.037 -0.089 0.000 0.635 64 A CB -0.669 18.303 19.000 -0.046 0.000 0.810 64 A HN 0.222 nan 8.150 nan 0.000 0.445 65 V N 0.740 120.634 119.914 -0.034 0.000 2.255 65 V HA -0.204 3.916 4.120 0.000 0.000 0.243 65 V C 2.115 178.195 176.094 -0.023 0.000 1.038 65 V CA 2.102 64.391 62.300 -0.018 0.000 1.008 65 V CB -0.803 31.031 31.823 0.019 0.000 0.645 65 V HN 0.526 nan 8.190 nan 0.000 0.449 66 D N 0.105 120.511 120.400 0.010 0.000 2.158 66 D HA -0.237 4.403 4.640 0.000 0.000 0.197 66 D C 2.067 178.356 176.300 -0.018 0.000 0.995 66 D CA 1.538 55.564 54.000 0.044 0.000 0.846 66 D CB -0.194 40.687 40.800 0.135 0.000 0.941 66 D HN 0.455 nan 8.370 nan 0.000 0.456 67 K N 0.939 121.200 120.400 -0.233 0.000 2.026 67 K HA -0.101 4.219 4.320 0.000 0.000 0.208 67 K C 2.111 178.571 176.600 -0.233 0.000 1.048 67 K CA 1.269 57.227 56.287 -0.547 0.000 0.929 67 K CB -0.025 31.819 32.500 -1.093 0.000 0.713 67 K HN 0.018 nan 8.250 nan 0.000 0.439 68 A N 1.618 124.341 122.820 -0.161 0.000 1.898 68 A HA -0.159 4.161 4.320 0.000 0.000 0.216 68 A C 1.769 179.325 177.584 -0.046 0.000 1.181 68 A CA 1.685 53.672 52.037 -0.084 0.000 0.620 68 A CB -0.617 18.345 19.000 -0.064 0.000 0.819 68 A HN 0.400 nan 8.150 nan 0.000 0.442 69 N N -0.205 118.477 118.700 -0.031 0.000 2.309 69 N HA -0.106 4.634 4.740 0.000 0.000 0.182 69 N C 1.476 176.984 175.510 -0.002 0.000 1.018 69 N CA 1.083 54.127 53.050 -0.010 0.000 0.876 69 N CB -0.508 37.983 38.487 0.007 0.000 0.972 69 N HN 0.414 nan 8.380 nan 0.000 0.434 70 L N 1.851 123.083 121.223 0.014 0.000 1.961 70 L HA -0.159 4.181 4.340 0.000 0.000 0.210 70 L C 2.250 179.116 176.870 -0.007 0.000 1.072 70 L CA 1.850 56.715 54.840 0.040 0.000 0.749 70 L CB -1.256 40.883 42.059 0.133 0.000 0.889 70 L HN 0.155 nan 8.230 nan 0.000 0.432 71 E N -0.360 119.832 120.200 -0.012 0.000 2.113 71 E HA -0.309 4.041 4.350 0.000 0.000 0.210 71 E C 2.076 178.632 176.600 -0.073 0.000 1.040 71 E CA 2.933 59.313 56.400 -0.033 0.000 0.847 71 E CB -0.453 29.234 29.700 -0.022 0.000 0.755 71 E HN 0.632 nan 8.360 nan 0.000 0.459 72 I N -0.296 120.240 120.570 -0.056 0.000 2.163 72 I HA -0.239 3.931 4.170 0.000 0.000 0.240 72 I C 2.308 178.372 176.117 -0.088 0.000 1.081 72 I CA 0.890 62.153 61.300 -0.062 0.000 1.353 72 I CB -0.240 37.739 38.000 -0.035 0.000 1.054 72 I HN 0.269 nan 8.210 nan 0.000 0.407 73 M N -0.105 119.453 119.600 -0.070 0.000 2.394 73 M HA -0.074 4.406 4.480 0.000 0.000 0.264 73 M C 2.245 178.469 176.300 -0.126 0.000 1.073 73 M CA 1.368 56.625 55.300 -0.072 0.000 1.111 73 M CB -1.489 31.091 32.600 -0.032 0.000 1.401 73 M HN 0.237 nan 8.290 nan 0.000 0.448 74 T N 1.007 115.454 114.554 -0.179 0.000 2.668 74 T HA -0.112 4.239 4.350 0.000 0.000 0.262 74 T C 1.915 176.235 174.700 -0.633 0.000 1.045 74 T CA 1.235 63.145 62.100 -0.318 0.000 1.152 74 T CB -0.060 68.641 68.868 -0.278 0.000 0.864 74 T HN 0.375 nan 8.240 nan 0.000 0.419 75 K N 1.025 121.026 120.400 -0.665 0.000 2.020 75 K HA -0.104 4.216 4.320 0.000 0.000 0.212 75 K C 2.504 178.953 176.600 -0.252 0.000 1.050 75 K CA 1.325 57.262 56.287 -0.584 0.000 0.929 75 K CB -0.233 32.130 32.500 -0.230 0.000 0.714 75 K HN 0.222 nan 8.250 nan 0.000 0.443 76 R N 0.287 120.693 120.500 -0.157 0.000 2.241 76 R HA -0.028 4.312 4.340 0.000 0.000 0.224 76 R C 2.032 178.296 176.300 -0.059 0.000 1.101 76 R CA 0.718 56.774 56.100 -0.074 0.000 0.995 76 R CB -0.060 30.209 30.300 -0.052 0.000 0.870 76 R HN 0.049 nan 8.270 nan 0.000 0.463 77 S N 0.166 115.807 115.700 -0.098 0.000 2.556 77 S HA 0.050 4.520 4.470 0.000 0.000 0.216 77 S C -0.106 174.491 174.600 -0.004 0.000 0.970 77 S CA -0.205 57.965 58.200 -0.049 0.000 0.912 77 S CB 0.051 63.214 63.200 -0.061 0.000 0.790 77 S HN 0.318 nan 8.310 nan 0.000 0.504 78 N N 1.074 119.784 118.700 0.017 0.000 2.783 78 N HA -0.185 4.555 4.740 0.000 0.000 0.247 78 N C -0.818 174.885 175.510 0.322 0.000 1.089 78 N CA 0.911 54.079 53.050 0.195 0.000 0.690 78 N CB -2.163 36.396 38.487 0.120 0.000 0.991 78 N HN 0.499 nan 8.380 nan 0.000 0.552 79 Y N -2.989 117.313 120.300 0.003 0.000 3.305 79 Y HA -0.301 4.249 4.550 0.000 0.000 0.214 79 Y C 0.747 176.645 175.900 -0.003 0.000 1.185 79 Y CA 0.991 59.092 58.100 0.000 0.000 1.326 79 Y CB -2.798 35.660 38.460 -0.004 0.000 1.367 79 Y HN 0.166 nan 8.280 nan 0.000 0.588 80 T N 2.439 117.053 114.554 0.100 0.000 2.871 80 T HA 0.300 4.650 4.350 0.000 0.000 0.296 80 T C -1.459 173.271 174.700 0.049 0.000 0.998 80 T CA -0.907 61.230 62.100 0.062 0.000 1.162 80 T CB 0.921 69.811 68.868 0.037 0.000 0.947 80 T HN 0.129 nan 8.240 nan 0.000 0.536 81 P HA 0.454 nan 4.420 nan 0.000 0.285 81 P C 0.064 177.378 177.300 0.022 0.000 1.269 81 P CA -1.067 62.049 63.100 0.026 0.000 0.844 81 P CB 0.849 32.553 31.700 0.008 0.000 1.094 82 I N 0.830 121.414 120.570 0.024 0.000 2.752 82 I HA -0.024 4.147 4.170 0.000 0.000 0.287 82 I C 0.209 176.351 176.117 0.041 0.000 1.188 82 I CA 0.511 61.833 61.300 0.037 0.000 1.427 82 I CB 0.446 38.476 38.000 0.049 0.000 1.365 82 I HN 0.323 nan 8.210 nan 0.000 0.585 83 T N 7.053 121.634 114.554 0.046 0.000 2.870 83 T HA 0.080 4.430 4.350 0.000 0.000 0.300 83 T C 0.068 174.828 174.700 0.100 0.000 0.989 83 T CA -0.500 61.634 62.100 0.056 0.000 1.139 83 T CB -0.124 68.769 68.868 0.041 0.000 0.920 83 T HN 0.480 nan 8.240 nan 0.000 0.537 84 N N 2.358 121.133 118.700 0.125 0.000 2.492 84 N HA 0.180 4.920 4.740 0.000 0.000 0.262 84 N C -0.677 174.961 175.510 0.213 0.000 1.202 84 N CA -0.066 53.113 53.050 0.214 0.000 0.926 84 N CB 0.886 39.494 38.487 0.202 0.000 1.078 84 N HN 0.274 nan 8.380 nan 0.000 0.454 85 V N 4.637 124.724 119.914 0.288 0.000 2.407 85 V HA 0.341 4.461 4.120 0.000 0.000 0.291 85 V C -2.032 174.163 176.094 0.169 0.000 1.018 85 V CA -1.565 60.838 62.300 0.172 0.000 0.842 85 V CB 2.143 34.026 31.823 0.100 0.000 0.996 85 V HN 0.579 nan 8.190 nan 0.000 0.426 86 P HA 0.318 nan 4.420 nan 0.000 0.276 86 P C -2.788 174.453 177.300 -0.098 0.000 1.244 86 P CA -2.042 61.063 63.100 0.007 0.000 0.801 86 P CB 0.521 32.256 31.700 0.058 0.000 1.006 87 P HA 0.137 nan 4.420 nan 0.000 0.271 87 P C -0.275 176.976 177.300 -0.081 0.000 1.216 87 P CA 0.294 63.301 63.100 -0.156 0.000 0.776 87 P CB 0.592 32.027 31.700 -0.441 0.000 0.881 88 E N 0.930 121.118 120.200 -0.019 0.000 2.313 88 E HA 0.328 4.678 4.350 0.000 0.000 0.276 88 E C -0.538 176.042 176.600 -0.032 0.000 1.031 88 E CA -0.622 55.764 56.400 -0.023 0.000 0.857 88 E CB 0.842 30.538 29.700 -0.006 0.000 1.040 88 E HN 0.182 nan 8.360 nan 0.000 0.408 89 V N 3.228 123.119 119.914 -0.038 0.000 2.483 89 V HA 0.341 4.461 4.120 0.000 0.000 0.297 89 V C -0.341 175.762 176.094 0.014 0.000 1.027 89 V CA -0.620 61.656 62.300 -0.041 0.000 0.855 89 V CB 2.030 33.789 31.823 -0.105 0.000 0.995 89 V HN 0.698 nan 8.190 nan 0.000 0.424 90 T N 3.852 118.458 114.554 0.086 0.000 2.876 90 T HA 0.680 5.030 4.350 0.000 0.000 0.289 90 T C -0.718 174.129 174.700 0.245 0.000 1.014 90 T CA -0.522 61.636 62.100 0.097 0.000 0.986 90 T CB 2.117 70.947 68.868 -0.063 0.000 1.021 90 T HN 0.312 nan 8.240 nan 0.000 0.458 91 V N 4.713 124.766 119.914 0.232 0.000 2.495 91 V HA 0.753 4.873 4.120 0.000 0.000 0.298 91 V C -0.328 175.934 176.094 0.279 0.000 1.031 91 V CA -0.735 61.738 62.300 0.290 0.000 0.871 91 V CB 1.318 33.301 31.823 0.268 0.000 0.988 91 V HN 0.795 nan 8.190 nan 0.000 0.432 92 L N 2.421 123.815 121.223 0.284 0.000 2.491 92 L HA 0.876 5.216 4.340 0.000 0.000 0.254 92 L C -0.245 176.621 176.870 -0.005 0.000 1.048 92 L CA -0.706 54.232 54.840 0.162 0.000 0.855 92 L CB 2.435 44.628 42.059 0.223 0.000 1.466 92 L HN 0.622 nan 8.230 nan 0.000 0.409 93 T N -2.903 111.612 114.554 -0.064 0.000 2.899 93 T HA 0.304 4.654 4.350 0.000 0.000 0.284 93 T C 1.051 175.793 174.700 0.069 0.000 1.004 93 T CA 0.158 62.208 62.100 -0.084 0.000 1.043 93 T CB 1.071 69.889 68.868 -0.083 0.000 1.013 93 T HN 0.851 nan 8.240 nan 0.000 0.518 94 N N 0.715 119.444 118.700 0.050 0.000 2.289 94 N HA 0.147 4.887 4.740 0.000 0.000 0.184 94 N C 0.944 176.479 175.510 0.043 0.000 1.016 94 N CA 1.063 54.149 53.050 0.060 0.000 0.872 94 N CB -0.411 38.074 38.487 -0.003 0.000 0.973 94 N HN 1.128 nan 8.380 nan 0.000 0.433 95 S N -2.566 113.148 115.700 0.024 0.000 2.643 95 S HA 0.623 5.093 4.470 0.000 0.000 0.270 95 S C -3.435 171.188 174.600 0.039 0.000 1.166 95 S CA -1.255 56.958 58.200 0.021 0.000 0.815 95 S CB 1.444 64.633 63.200 -0.018 0.000 1.139 95 S HN 0.091 nan 8.310 nan 0.000 0.472 96 P HA 0.241 nan 4.420 nan 0.000 0.267 96 P C -0.447 176.880 177.300 0.045 0.000 1.200 96 P CA -0.355 62.789 63.100 0.074 0.000 0.772 96 P CB 0.355 32.092 31.700 0.062 0.000 0.855 97 V N -0.585 119.381 119.914 0.086 0.000 2.472 97 V HA 0.856 4.976 4.120 0.000 0.000 0.290 97 V C -0.425 175.572 176.094 -0.160 0.000 1.037 97 V CA -0.332 61.949 62.300 -0.032 0.000 0.908 97 V CB 0.778 32.659 31.823 0.097 0.000 0.985 97 V HN 0.637 nan 8.190 nan 0.000 0.454 98 E N 4.860 124.906 120.200 -0.257 0.000 2.343 98 E HA 0.674 5.024 4.350 0.000 0.000 0.278 98 E C -0.976 175.470 176.600 -0.257 0.000 0.910 98 E CA -0.868 55.417 56.400 -0.192 0.000 0.757 98 E CB 1.588 31.242 29.700 -0.077 0.000 1.218 98 E HN 1.075 nan 8.360 nan 0.000 0.435 99 L N 2.012 123.136 121.223 -0.166 0.000 2.456 99 L HA 0.458 4.798 4.340 0.000 0.000 0.272 99 L C 1.276 178.103 176.870 -0.072 0.000 1.189 99 L CA 0.259 55.044 54.840 -0.091 0.000 0.846 99 L CB 0.355 42.446 42.059 0.053 0.000 1.111 99 L HN 0.985 nan 8.230 nan 0.000 0.475 100 R N -0.412 120.042 120.500 -0.076 0.000 3.804 100 R HA -0.118 4.222 4.340 0.000 0.000 0.459 100 R C -0.740 175.503 176.300 -0.094 0.000 1.009 100 R CA 0.643 56.706 56.100 -0.063 0.000 1.210 100 R CB -1.094 29.188 30.300 -0.031 0.000 1.860 100 R HN 0.554 nan 8.270 nan 0.000 0.526 101 E N 0.654 120.769 120.200 -0.142 0.000 2.186 101 E HA 0.309 4.659 4.350 0.000 0.000 0.255 101 E C -2.472 173.969 176.600 -0.266 0.000 0.881 101 E CA -2.405 53.894 56.400 -0.169 0.000 0.752 101 E CB 1.422 31.030 29.700 -0.152 0.000 1.176 101 E HN -0.045 nan 8.360 nan 0.000 0.421 102 P HA 0.017 nan 4.420 nan 0.000 0.266 102 P C -0.029 177.006 177.300 -0.442 0.000 1.193 102 P CA 0.253 63.137 63.100 -0.361 0.000 0.770 102 P CB 0.731 32.286 31.700 -0.243 0.000 0.836 103 N N 0.525 118.810 118.700 -0.692 0.000 3.204 103 N HA 0.519 5.259 4.740 0.000 0.000 0.285 103 N C -1.966 173.295 175.510 -0.415 0.000 1.536 103 N CA -0.447 52.254 53.050 -0.582 0.000 0.832 103 N CB 1.735 39.793 38.487 -0.716 0.000 1.645 103 N HN -0.008 nan 8.380 nan 0.000 0.586 104 V N 1.489 121.320 119.914 -0.139 0.000 2.709 104 V HA 0.514 4.634 4.120 0.000 0.000 0.308 104 V C -0.375 175.705 176.094 -0.023 0.000 1.062 104 V CA -0.713 61.561 62.300 -0.043 0.000 0.901 104 V CB 2.020 33.804 31.823 -0.065 0.000 1.003 104 V HN 0.464 nan 8.190 nan 0.000 0.425 105 L N 4.536 125.621 121.223 -0.230 0.000 2.282 105 L HA 0.612 4.952 4.340 0.000 0.000 0.288 105 L C -0.658 176.152 176.870 -0.100 0.000 1.033 105 L CA -0.505 54.076 54.840 -0.432 0.000 0.807 105 L CB 1.734 43.202 42.059 -0.984 0.000 1.209 105 L HN 0.456 nan 8.230 nan 0.000 0.423 106 I N 1.357 121.984 120.570 0.095 0.000 2.378 106 I HA 0.233 4.403 4.170 0.000 0.000 0.291 106 I C 0.046 176.288 176.117 0.209 0.000 0.992 106 I CA -0.810 60.555 61.300 0.108 0.000 1.154 106 I CB 1.354 39.326 38.000 -0.047 0.000 1.315 106 I HN 0.757 nan 8.210 nan 0.000 0.448 107 c N 7.272 125.946 118.600 0.123 0.000 2.251 107 c HA 0.657 5.227 4.570 0.000 0.000 0.323 107 c C -0.231 173.739 174.090 -0.201 0.000 1.241 107 c CA -0.653 55.667 56.329 -0.015 0.000 1.601 107 c CB -1.446 40.832 42.510 -0.388 0.000 2.251 107 c HN 0.699 nan 8.230 nan 0.000 0.488 108 F N 6.811 126.704 119.950 -0.095 0.000 2.421 108 F HA 0.492 5.019 4.527 0.000 0.000 0.358 108 F C 0.537 176.203 175.800 -0.224 0.000 1.115 108 F CA -0.450 57.412 58.000 -0.230 0.000 1.160 108 F CB 0.376 39.301 39.000 -0.125 0.000 1.123 108 F HN 0.347 nan 8.300 nan 0.000 0.508 109 I N 3.540 124.037 120.570 -0.122 0.000 2.354 109 I HA 0.328 4.498 4.170 0.000 0.000 0.286 109 I C -0.723 175.485 176.117 0.150 0.000 1.007 109 I CA -0.356 60.900 61.300 -0.073 0.000 1.167 109 I CB 1.289 39.153 38.000 -0.227 0.000 1.320 109 I HN 0.441 nan 8.210 nan 0.000 0.458 110 D N 5.341 125.853 120.400 0.187 0.000 2.645 110 D HA 0.387 5.028 4.640 0.000 0.000 0.228 110 D C -0.590 175.839 176.300 0.215 0.000 1.148 110 D CA -0.583 53.524 54.000 0.179 0.000 0.860 110 D CB 1.641 42.478 40.800 0.061 0.000 1.548 110 D HN 0.383 nan 8.370 nan 0.000 0.460 111 K N 0.963 121.403 120.400 0.067 0.000 3.125 111 K HA -0.191 4.130 4.320 0.000 0.000 0.268 111 K C -0.719 175.914 176.600 0.055 0.000 1.078 111 K CA 0.593 56.879 56.287 -0.002 0.000 0.775 111 K CB -1.917 30.585 32.500 0.004 0.000 1.253 111 K HN 0.385 nan 8.250 nan 0.000 0.486 112 F N -2.376 117.543 119.950 -0.051 0.000 2.579 112 F HA 0.840 5.367 4.527 0.000 0.000 0.324 112 F C -0.053 175.806 175.800 0.098 0.000 1.058 112 F CA -0.924 57.014 58.000 -0.103 0.000 0.944 112 F CB 2.331 41.093 39.000 -0.398 0.000 1.245 112 F HN -0.155 nan 8.300 nan 0.000 0.477 113 T N 1.954 116.674 114.554 0.275 0.000 2.889 113 T HA 0.511 4.861 4.350 0.000 0.000 0.315 113 T C -3.107 171.873 174.700 0.466 0.000 1.291 113 T CA -1.587 60.707 62.100 0.323 0.000 1.028 113 T CB 2.101 71.089 68.868 0.201 0.000 1.235 113 T HN 0.617 nan 8.240 nan 0.000 0.491 114 P HA 0.303 nan 4.420 nan 0.000 0.274 114 P C -2.708 174.509 177.300 -0.138 0.000 1.256 114 P CA -1.516 61.608 63.100 0.040 0.000 0.795 114 P CB -0.345 31.362 31.700 0.010 0.000 1.038 115 P HA 0.100 nan 4.420 nan 0.000 0.249 115 P C -0.812 175.631 177.300 -1.428 0.000 1.737 115 P CA 0.264 62.381 63.100 -1.638 0.000 1.128 115 P CB -0.219 29.709 31.700 -2.953 0.000 1.942 116 V N 3.544 123.112 119.914 -0.576 0.000 2.817 116 V HA 0.534 4.654 4.120 0.000 0.000 0.303 116 V C -0.004 175.955 176.094 -0.225 0.000 1.151 116 V CA -0.827 61.225 62.300 -0.413 0.000 0.929 116 V CB 2.539 33.983 31.823 -0.632 0.000 1.030 116 V HN 0.341 nan 8.190 nan 0.000 0.427 117 V N 0.820 120.692 119.914 -0.069 0.000 3.167 117 V HA 0.717 4.837 4.120 0.000 0.000 0.293 117 V C -1.484 174.517 176.094 -0.155 0.000 1.379 117 V CA -0.783 61.401 62.300 -0.193 0.000 1.019 117 V CB 2.531 34.193 31.823 -0.268 0.000 1.115 117 V HN 0.719 nan 8.190 nan 0.000 0.442 118 N N 1.029 119.589 118.700 -0.233 0.000 2.407 118 N HA 0.811 5.551 4.740 0.000 0.000 0.277 118 N C -1.057 174.289 175.510 -0.272 0.000 0.995 118 N CA -0.266 52.673 53.050 -0.186 0.000 0.903 118 N CB 2.115 40.507 38.487 -0.157 0.000 1.218 118 N HN 0.728 nan 8.380 nan 0.000 0.487 119 V N 1.321 121.040 119.914 -0.325 0.000 2.735 119 V HA 0.645 4.765 4.120 0.000 0.000 0.310 119 V C -0.186 175.663 176.094 -0.408 0.000 1.061 119 V CA -0.451 61.511 62.300 -0.563 0.000 0.913 119 V CB 2.235 33.339 31.823 -1.198 0.000 1.005 119 V HN 0.614 nan 8.190 nan 0.000 0.428 120 T N 2.621 116.926 114.554 -0.415 0.000 3.032 120 T HA 0.403 4.753 4.350 0.000 0.000 0.312 120 T C -1.262 173.290 174.700 -0.247 0.000 1.078 120 T CA -0.425 61.551 62.100 -0.207 0.000 1.028 120 T CB 1.075 69.887 68.868 -0.093 0.000 1.091 120 T HN 0.559 nan 8.240 nan 0.000 0.457 121 W N 3.137 124.442 121.300 0.009 0.000 2.365 121 W HA 0.671 5.331 4.660 0.000 0.000 0.316 121 W C -0.457 176.105 176.519 0.071 0.000 1.164 121 W CA -0.833 56.542 57.345 0.051 0.000 1.204 121 W CB 0.755 30.265 29.460 0.084 0.000 1.213 121 W HN 0.334 nan 8.180 nan 0.000 0.539 122 L N 4.139 125.581 121.223 0.366 0.000 2.362 122 L HA 0.573 4.913 4.340 0.000 0.000 0.275 122 L C 0.016 176.999 176.870 0.188 0.000 0.998 122 L CA -1.150 53.820 54.840 0.216 0.000 0.820 122 L CB 1.711 43.844 42.059 0.122 0.000 1.270 122 L HN 0.334 nan 8.230 nan 0.000 0.415 123 R N 3.428 123.965 120.500 0.062 0.000 2.393 123 R HA 0.291 4.631 4.340 0.000 0.000 0.315 123 R C -0.502 175.703 176.300 -0.158 0.000 0.952 123 R CA -0.463 55.509 56.100 -0.214 0.000 0.842 123 R CB 0.837 31.011 30.300 -0.210 0.000 1.163 123 R HN 0.768 nan 8.270 nan 0.000 0.450 124 N N 3.086 121.671 118.700 -0.192 0.000 2.716 124 N HA -0.225 4.515 4.740 0.000 0.000 0.250 124 N C 0.695 176.193 175.510 -0.019 0.000 1.033 124 N CA 1.610 54.613 53.050 -0.078 0.000 0.727 124 N CB -1.144 37.297 38.487 -0.076 0.000 0.950 124 N HN 1.087 nan 8.380 nan 0.000 0.541 125 G N -1.656 107.148 108.800 0.008 0.000 2.234 125 G HA2 -0.373 3.588 3.960 0.000 0.000 0.260 125 G HA3 -0.373 3.588 3.960 0.000 0.000 0.260 125 G C -0.004 174.914 174.900 0.031 0.000 0.987 125 G CA 0.872 45.988 45.100 0.027 0.000 0.625 125 G HN 0.560 nan 8.290 nan 0.000 0.532 126 K N 1.677 122.094 120.400 0.029 0.000 2.156 126 K HA 0.527 4.848 4.320 0.000 0.000 0.271 126 K C -2.627 174.017 176.600 0.073 0.000 0.995 126 K CA -2.159 54.153 56.287 0.043 0.000 0.890 126 K CB 1.564 34.084 32.500 0.033 0.000 1.073 126 K HN -0.021 nan 8.250 nan 0.000 0.454 127 P HA -0.078 nan 4.420 nan 0.000 0.262 127 P C -0.751 176.627 177.300 0.129 0.000 1.182 127 P CA 0.005 63.170 63.100 0.110 0.000 0.761 127 P CB 0.452 32.201 31.700 0.083 0.000 0.795 128 V N 3.761 123.790 119.914 0.191 0.000 2.448 128 V HA 0.339 4.459 4.120 0.000 0.000 0.295 128 V C 1.075 177.287 176.094 0.196 0.000 1.025 128 V CA 0.039 62.447 62.300 0.180 0.000 0.859 128 V CB 1.684 33.632 31.823 0.209 0.000 0.988 128 V HN 0.712 nan 8.190 nan 0.000 0.431 129 T N -1.030 113.606 114.554 0.136 0.000 3.016 129 T HA 0.095 4.445 4.350 0.000 0.000 0.271 129 T C 0.630 175.384 174.700 0.089 0.000 0.968 129 T CA -0.039 62.142 62.100 0.135 0.000 0.891 129 T CB 0.194 69.130 68.868 0.114 0.000 1.149 129 T HN 0.492 nan 8.240 nan 0.000 0.524 130 T N 2.427 117.020 114.554 0.065 0.000 2.834 130 T HA 0.484 4.834 4.350 0.000 0.000 0.298 130 T C 1.479 176.187 174.700 0.013 0.000 0.966 130 T CA 0.797 62.920 62.100 0.039 0.000 1.141 130 T CB 0.466 69.356 68.868 0.037 0.000 0.905 130 T HN 0.782 nan 8.240 nan 0.000 0.535 131 G N 2.238 111.042 108.800 0.007 0.000 2.195 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 131 G C 0.341 175.231 174.900 -0.017 0.000 0.984 131 G CA 0.002 45.090 45.100 -0.021 0.000 0.633 131 G HN 1.200 nan 8.290 nan 0.000 0.525 132 V N -0.052 119.874 119.914 0.020 0.000 2.881 132 V HA 0.869 4.989 4.120 0.000 0.000 0.303 132 V C 0.395 176.552 176.094 0.104 0.000 1.070 132 V CA 0.551 62.893 62.300 0.070 0.000 1.074 132 V CB 1.435 33.374 31.823 0.194 0.000 1.012 132 V HN 1.591 nan 8.190 nan 0.000 0.482 133 S N 1.966 117.764 115.700 0.163 0.000 2.776 133 S HA 0.854 5.324 4.470 0.000 0.000 0.292 133 S C -0.934 173.732 174.600 0.109 0.000 1.187 133 S CA -0.461 57.814 58.200 0.124 0.000 0.834 133 S CB 2.004 65.259 63.200 0.092 0.000 1.199 133 S HN 1.374 nan 8.310 nan 0.000 0.514 134 E N -0.733 119.455 120.200 -0.019 0.000 2.388 134 E HA 0.475 4.825 4.350 0.000 0.000 0.281 134 E C -0.955 175.565 176.600 -0.133 0.000 1.046 134 E CA -1.059 55.132 56.400 -0.348 0.000 0.825 134 E CB 0.985 30.076 29.700 -1.015 0.000 1.243 134 E HN 0.767 nan 8.360 nan 0.000 0.438 135 T N -1.210 113.295 114.554 -0.081 0.000 2.754 135 T HA 0.478 4.828 4.350 0.000 0.000 0.286 135 T C 1.077 175.650 174.700 -0.211 0.000 0.997 135 T CA -0.130 61.958 62.100 -0.020 0.000 0.982 135 T CB 0.925 69.892 68.868 0.166 0.000 1.027 135 T HN 0.731 nan 8.240 nan 0.000 0.529 136 V N -1.286 118.491 119.914 -0.228 0.000 3.698 136 V HA 0.527 4.647 4.120 0.000 0.000 0.280 136 V C 0.126 176.054 176.094 -0.276 0.000 0.995 136 V CA -1.203 60.887 62.300 -0.350 0.000 1.000 136 V CB -0.586 31.013 31.823 -0.373 0.000 1.248 136 V HN 0.745 nan 8.190 nan 0.000 0.429 137 F N 1.293 121.311 119.950 0.113 0.000 2.438 137 F HA 0.590 5.117 4.527 0.000 0.000 0.356 137 F C 0.295 176.275 175.800 0.301 0.000 1.099 137 F CA -0.171 57.953 58.000 0.207 0.000 1.185 137 F CB 0.274 39.310 39.000 0.060 0.000 1.115 137 F HN 0.244 nan 8.300 nan 0.000 0.526 138 L N 5.871 127.345 121.223 0.418 0.000 2.325 138 L HA 0.526 4.866 4.340 0.000 0.000 0.278 138 L C -2.225 174.784 176.870 0.232 0.000 1.023 138 L CA -2.196 52.814 54.840 0.284 0.000 0.811 138 L CB 1.709 43.920 42.059 0.254 0.000 1.249 138 L HN 0.343 nan 8.230 nan 0.000 0.431 139 P HA 0.386 nan 4.420 nan 0.000 0.278 139 P C -1.247 175.960 177.300 -0.155 0.000 1.258 139 P CA -0.617 62.407 63.100 -0.126 0.000 0.811 139 P CB 1.227 32.864 31.700 -0.105 0.000 1.063 140 R N 0.102 120.446 120.500 -0.260 0.000 2.795 140 R HA 0.251 4.591 4.340 0.000 0.000 0.275 140 R C 1.134 177.347 176.300 -0.145 0.000 0.981 140 R CA -0.738 55.263 56.100 -0.165 0.000 0.917 140 R CB 1.285 31.485 30.300 -0.166 0.000 1.202 140 R HN 0.386 nan 8.270 nan 0.000 0.469 141 E N 1.268 121.418 120.200 -0.083 0.000 2.153 141 E HA -0.156 4.194 4.350 0.000 0.000 0.194 141 E C 0.237 176.872 176.600 0.058 0.000 0.988 141 E CA 1.492 57.863 56.400 -0.048 0.000 0.811 141 E CB 0.073 29.751 29.700 -0.036 0.000 0.746 141 E HN 0.591 nan 8.360 nan 0.000 0.466 142 D N -1.050 119.370 120.400 0.032 0.000 2.400 142 D HA -0.076 4.564 4.640 0.000 0.000 0.243 142 D C -0.034 176.311 176.300 0.074 0.000 1.184 142 D CA 0.092 54.121 54.000 0.048 0.000 0.853 142 D CB -1.045 39.711 40.800 -0.073 0.000 0.944 142 D HN 0.331 nan 8.370 nan 0.000 0.501 143 H N -2.423 116.511 119.070 -0.226 0.000 3.631 143 H HA -0.201 4.355 4.556 0.000 0.000 0.202 143 H C 0.224 175.255 175.328 -0.496 0.000 1.029 143 H CA 0.435 56.304 56.048 -0.297 0.000 1.208 143 H CB -1.561 28.092 29.762 -0.182 0.000 1.124 143 H HN 0.301 nan 8.280 nan 0.000 0.329 144 L N 0.081 121.089 121.223 -0.358 0.000 2.543 144 L HA 0.462 4.802 4.340 0.000 0.000 0.231 144 L C 0.433 176.718 176.870 -0.976 0.000 1.194 144 L CA -0.276 54.263 54.840 -0.501 0.000 0.823 144 L CB 0.234 42.143 42.059 -0.251 0.000 1.374 144 L HN -0.098 nan 8.230 nan 0.000 0.507 145 F N -1.077 118.556 119.950 -0.528 0.000 2.593 145 F HA 0.621 5.148 4.527 0.000 0.000 0.320 145 F C -0.034 175.405 175.800 -0.602 0.000 1.060 145 F CA -0.785 56.865 58.000 -0.584 0.000 0.940 145 F CB 1.637 40.153 39.000 -0.807 0.000 1.268 145 F HN 0.326 nan 8.300 nan 0.000 0.475 146 R N 0.885 121.361 120.500 -0.041 0.000 2.912 146 R HA 0.884 5.224 4.340 0.000 0.000 0.262 146 R C -1.696 174.704 176.300 0.167 0.000 1.057 146 R CA -1.183 54.960 56.100 0.073 0.000 0.981 146 R CB 2.682 32.953 30.300 -0.049 0.000 1.201 146 R HN 0.665 nan 8.270 nan 0.000 0.484 147 K N 0.830 121.250 120.400 0.032 0.000 2.551 147 K HA 0.474 4.794 4.320 0.000 0.000 0.269 147 K C -1.877 174.538 176.600 -0.308 0.000 0.949 147 K CA -0.687 55.588 56.287 -0.020 0.000 0.849 147 K CB 1.778 34.318 32.500 0.067 0.000 1.411 147 K HN 0.442 nan 8.250 nan 0.000 0.432 148 F N 0.938 120.780 119.950 -0.180 0.000 2.563 148 F HA 0.465 4.992 4.527 0.000 0.000 0.316 148 F C -0.371 175.094 175.800 -0.558 0.000 1.076 148 F CA -0.593 57.135 58.000 -0.454 0.000 0.921 148 F CB 1.888 40.458 39.000 -0.717 0.000 1.209 148 F HN 0.487 nan 8.300 nan 0.000 0.462 149 H N 0.491 119.282 119.070 -0.464 0.000 2.690 149 H HA 0.642 5.198 4.556 0.000 0.000 0.368 149 H C -1.532 173.791 175.328 -0.008 0.000 1.150 149 H CA -1.050 54.916 56.048 -0.137 0.000 1.174 149 H CB 1.726 31.430 29.762 -0.096 0.000 1.684 149 H HN 0.496 nan 8.280 nan 0.000 0.538 150 Y N 1.188 121.779 120.300 0.485 0.000 2.553 150 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 150 Y C -1.217 174.583 175.900 -0.166 0.000 1.019 150 Y CA -1.141 57.061 58.100 0.170 0.000 1.032 150 Y CB 2.154 40.608 38.460 -0.010 0.000 1.284 150 Y HN 0.401 nan 8.280 nan 0.000 0.466 151 L N 5.591 126.533 121.223 -0.468 0.000 2.541 151 L HA 0.613 4.953 4.340 0.000 0.000 0.266 151 L C -3.023 173.608 176.870 -0.400 0.000 0.966 151 L CA -2.220 52.161 54.840 -0.765 0.000 0.871 151 L CB 2.079 43.084 42.059 -1.757 0.000 1.232 151 L HN 0.253 nan 8.230 nan 0.000 0.408 152 P HA 0.442 nan 4.420 nan 0.000 0.278 152 P C -1.389 175.880 177.300 -0.052 0.000 1.238 152 P CA -0.020 63.004 63.100 -0.128 0.000 0.794 152 P CB 1.049 32.669 31.700 -0.134 0.000 0.955 153 F N 0.753 120.535 119.950 -0.279 0.000 2.713 153 F HA 0.583 5.110 4.527 0.000 0.000 0.311 153 F C -2.127 173.593 175.800 -0.133 0.000 1.141 153 F CA -1.823 56.053 58.000 -0.206 0.000 0.939 153 F CB 0.551 39.329 39.000 -0.369 0.000 1.325 153 F HN 0.086 nan 8.300 nan 0.000 0.453 154 L N 3.851 124.992 121.223 -0.136 0.000 2.264 154 L HA 0.670 5.011 4.340 0.000 0.000 0.289 154 L C -2.467 174.381 176.870 -0.036 0.000 1.044 154 L CA -2.031 52.679 54.840 -0.217 0.000 0.807 154 L CB 0.769 42.791 42.059 -0.061 0.000 1.192 154 L HN 0.429 nan 8.230 nan 0.000 0.425 155 P HA 0.090 nan 4.420 nan 0.000 0.264 155 P C -1.294 176.127 177.300 0.202 0.000 1.179 155 P CA 0.114 63.256 63.100 0.070 0.000 0.763 155 P CB 0.643 32.157 31.700 -0.310 0.000 0.806 156 S N 0.432 116.384 115.700 0.420 0.000 2.605 156 S HA 0.252 4.722 4.470 0.000 0.000 0.279 156 S C 0.808 175.699 174.600 0.486 0.000 1.166 156 S CA -0.249 58.180 58.200 0.382 0.000 0.975 156 S CB 0.216 63.592 63.200 0.292 0.000 1.111 156 S HN 0.495 nan 8.310 nan 0.000 0.465 157 T N 1.354 116.152 114.554 0.406 0.000 3.098 157 T HA 0.046 4.396 4.350 0.000 0.000 0.266 157 T C 0.976 175.740 174.700 0.106 0.000 1.145 157 T CA 1.056 63.260 62.100 0.172 0.000 1.092 157 T CB -0.184 68.697 68.868 0.021 0.000 0.908 157 T HN 0.468 nan 8.240 nan 0.000 0.526 158 E N 0.962 121.244 120.200 0.136 0.000 2.447 158 E HA 0.178 4.528 4.350 0.000 0.000 0.195 158 E C -0.034 176.601 176.600 0.057 0.000 1.028 158 E CA 0.060 56.507 56.400 0.079 0.000 0.876 158 E CB 0.143 29.887 29.700 0.074 0.000 0.885 158 E HN 0.582 nan 8.360 nan 0.000 0.500 159 D N -0.473 119.981 120.400 0.090 0.000 2.228 159 D HA 0.337 4.977 4.640 0.000 0.000 0.247 159 D C -0.318 175.953 176.300 -0.048 0.000 0.995 159 D CA -0.585 53.401 54.000 -0.024 0.000 0.903 159 D CB 2.259 43.052 40.800 -0.010 0.000 1.205 159 D HN -0.124 nan 8.370 nan 0.000 0.459 160 V N -1.205 118.589 119.914 -0.199 0.000 2.962 160 V HA 0.712 4.832 4.120 0.000 0.000 0.313 160 V C -1.493 174.415 176.094 -0.310 0.000 1.099 160 V CA -0.705 61.525 62.300 -0.116 0.000 0.971 160 V CB 1.570 33.437 31.823 0.073 0.000 1.028 160 V HN 0.448 nan 8.190 nan 0.000 0.430 161 Y N 0.101 120.397 120.300 -0.006 0.000 2.576 161 Y HA 0.791 5.341 4.550 0.000 0.000 0.346 161 Y C -0.306 175.648 175.900 0.089 0.000 1.018 161 Y CA -0.689 57.473 58.100 0.102 0.000 1.050 161 Y CB 2.427 40.974 38.460 0.144 0.000 1.280 161 Y HN 0.749 nan 8.280 nan 0.000 0.474 162 D N 0.307 120.916 120.400 0.350 0.000 2.756 162 D HA 0.257 4.897 4.640 0.000 0.000 0.226 162 D C -1.541 174.886 176.300 0.211 0.000 1.186 162 D CA -0.344 53.806 54.000 0.250 0.000 0.845 162 D CB 2.821 43.728 40.800 0.178 0.000 1.610 162 D HN 0.530 nan 8.370 nan 0.000 0.465 163 c N 1.946 120.530 118.600 -0.028 0.000 2.295 163 c HA 0.555 5.125 4.570 0.000 0.000 0.331 163 c C 0.082 174.003 174.090 -0.282 0.000 1.280 163 c CA -0.469 55.586 56.329 -0.456 0.000 1.746 163 c CB -0.245 41.842 42.510 -0.705 0.000 2.328 163 c HN 0.550 nan 8.230 nan 0.000 0.521 164 R N 4.964 125.282 120.500 -0.303 0.000 2.393 164 R HA 0.729 5.069 4.340 0.000 0.000 0.315 164 R C -1.638 174.491 176.300 -0.286 0.000 0.952 164 R CA -0.345 55.627 56.100 -0.214 0.000 0.842 164 R CB 1.244 31.466 30.300 -0.130 0.000 1.163 164 R HN 0.661 nan 8.270 nan 0.000 0.450 165 V N 4.153 123.911 119.914 -0.259 0.000 2.495 165 V HA 0.378 4.498 4.120 0.000 0.000 0.298 165 V C -0.641 175.319 176.094 -0.224 0.000 1.031 165 V CA -0.767 61.352 62.300 -0.302 0.000 0.871 165 V CB 1.923 33.545 31.823 -0.334 0.000 0.988 165 V HN 0.820 nan 8.190 nan 0.000 0.432 166 E N 3.566 123.625 120.200 -0.234 0.000 2.210 166 E HA 0.566 4.916 4.350 0.000 0.000 0.266 166 E C -1.085 175.365 176.600 -0.250 0.000 0.883 166 E CA -0.637 55.645 56.400 -0.196 0.000 0.761 166 E CB 2.281 31.876 29.700 -0.174 0.000 1.156 166 E HN 0.725 nan 8.360 nan 0.000 0.412 167 H N 2.813 121.674 119.070 -0.349 0.000 2.974 167 H HA 0.066 4.622 4.556 0.000 0.000 0.366 167 H C -0.175 175.001 175.328 -0.253 0.000 1.155 167 H CA -0.701 55.083 56.048 -0.440 0.000 1.186 167 H CB 0.942 30.493 29.762 -0.352 0.000 1.799 167 H HN 0.721 nan 8.280 nan 0.000 0.541 168 W N 2.627 123.618 121.300 -0.515 0.000 2.389 168 W HA -0.072 4.588 4.660 0.000 0.000 0.267 168 W C 1.737 178.173 176.519 -0.138 0.000 1.219 168 W CA 1.239 58.405 57.345 -0.298 0.000 1.189 168 W CB -1.022 28.260 29.460 -0.297 0.000 1.129 168 W HN 0.743 nan 8.180 nan 0.000 0.581 169 G N -0.400 108.509 108.800 0.182 0.000 2.712 169 G HA2 0.086 4.046 3.960 0.000 0.000 0.212 169 G HA3 0.086 4.046 3.960 0.000 0.000 0.212 169 G C 0.337 175.344 174.900 0.178 0.000 1.142 169 G CA 0.026 45.288 45.100 0.270 0.000 0.789 169 G HN -0.133 nan 8.290 nan 0.000 0.535 170 L N 1.505 122.819 121.223 0.152 0.000 2.289 170 L HA 0.377 4.717 4.340 0.000 0.000 0.285 170 L C 0.540 177.442 176.870 0.054 0.000 1.049 170 L CA -0.813 54.070 54.840 0.073 0.000 0.804 170 L CB 1.594 43.672 42.059 0.032 0.000 1.195 170 L HN 0.048 nan 8.230 nan 0.000 0.428 171 D N 1.162 121.584 120.400 0.036 0.000 2.144 171 D HA -0.093 4.547 4.640 0.000 0.000 0.199 171 D C 0.345 176.656 176.300 0.019 0.000 0.984 171 D CA 1.121 55.137 54.000 0.027 0.000 0.834 171 D CB 0.279 41.090 40.800 0.017 0.000 0.955 171 D HN 0.687 nan 8.370 nan 0.000 0.465 172 E N -0.993 119.212 120.200 0.008 0.000 2.445 172 E HA 0.428 4.778 4.350 0.000 0.000 0.279 172 E C -3.026 173.562 176.600 -0.019 0.000 1.018 172 E CA -2.209 54.190 56.400 -0.002 0.000 0.816 172 E CB 0.922 30.619 29.700 -0.005 0.000 1.356 172 E HN -0.303 nan 8.360 nan 0.000 0.462 173 P HA -0.034 nan 4.420 nan 0.000 0.260 173 P C -0.837 176.430 177.300 -0.055 0.000 1.172 173 P CA -0.121 62.945 63.100 -0.056 0.000 0.760 173 P CB 0.143 31.813 31.700 -0.051 0.000 0.773 174 L N 5.582 126.758 121.223 -0.078 0.000 2.265 174 L HA 0.268 4.608 4.340 0.000 0.000 0.288 174 L C -0.824 176.002 176.870 -0.074 0.000 1.058 174 L CA -0.033 54.766 54.840 -0.069 0.000 0.809 174 L CB -0.071 41.936 42.059 -0.087 0.000 1.179 174 L HN 0.250 nan 8.230 nan 0.000 0.429 175 L N 5.828 127.030 121.223 -0.035 0.000 2.264 175 L HA 0.427 4.767 4.340 0.000 0.000 0.289 175 L C 0.143 177.027 176.870 0.024 0.000 1.044 175 L CA -0.531 54.303 54.840 -0.010 0.000 0.807 175 L CB 1.025 43.099 42.059 0.026 0.000 1.192 175 L HN 0.547 nan 8.230 nan 0.000 0.425 176 K N 2.885 123.299 120.400 0.023 0.000 2.235 176 K HA 0.294 4.614 4.320 0.000 0.000 0.266 176 K C -1.075 175.635 176.600 0.183 0.000 0.980 176 K CA -0.709 55.629 56.287 0.084 0.000 0.849 176 K CB 1.524 34.045 32.500 0.035 0.000 1.098 176 K HN 0.485 nan 8.250 nan 0.000 0.445 177 H N 1.838 120.987 119.070 0.132 0.000 2.479 177 H HA 0.435 4.991 4.556 0.000 0.000 0.335 177 H C -1.555 173.945 175.328 0.287 0.000 1.142 177 H CA -0.316 55.837 56.048 0.175 0.000 1.234 177 H CB 0.967 30.781 29.762 0.087 0.000 1.503 177 H HN 0.624 nan 8.280 nan 0.000 0.510 178 W N 5.139 126.095 121.300 -0.572 0.000 3.256 178 W HA 0.372 5.032 4.660 0.000 0.000 0.324 178 W C -1.685 174.624 176.519 -0.349 0.000 1.196 178 W CA -0.458 56.709 57.345 -0.297 0.000 1.206 178 W CB 1.324 30.750 29.460 -0.057 0.000 1.385 178 W HN 0.816 nan 8.180 nan 0.000 0.522 179 E N 3.622 123.060 120.200 -1.270 0.000 2.445 179 E HA 0.461 4.811 4.350 0.000 0.000 0.279 179 E C -2.055 173.781 176.600 -1.274 0.000 1.018 179 E CA -1.100 54.733 56.400 -0.944 0.000 0.816 179 E CB 2.316 31.832 29.700 -0.306 0.000 1.356 179 E HN 0.250 nan 8.360 nan 0.000 0.462 180 F N 2.201 121.717 119.950 -0.722 0.000 2.411 180 F HA 0.404 4.931 4.527 0.000 0.000 0.352 180 F C -1.229 174.475 175.800 -0.159 0.000 1.123 180 F CA -0.936 56.854 58.000 -0.350 0.000 1.044 180 F CB 0.925 39.976 39.000 0.085 0.000 1.135 180 F HN 0.349 nan 8.300 nan 0.000 0.461 181 D N 5.296 125.363 120.400 -0.555 0.000 2.350 181 D HA 0.525 5.165 4.640 0.000 0.000 0.245 181 D C -0.315 175.577 176.300 -0.680 0.000 1.036 181 D CA -0.445 53.213 54.000 -0.570 0.000 0.848 181 D CB 2.168 42.801 40.800 -0.279 0.000 1.307 181 D HN 0.695 nan 8.370 nan 0.000 0.469 182 A N 0.000 122.469 122.820 -0.584 0.000 2.254 182 A HA 0.000 4.320 4.320 0.000 0.000 0.244 182 A CA 0.000 51.815 52.037 -0.371 0.000 0.836 182 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486