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 1pr0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.647 177.584 0.105 0.000 1.274 1 A CA 0.000 52.129 52.037 0.153 0.000 0.836 1 A CB 0.000 19.063 19.000 0.106 0.000 0.831 2 T N -0.097 114.578 114.554 0.201 0.000 2.948 2 T HA 0.745 5.095 4.350 0.001 0.000 0.285 2 T C -1.967 172.786 174.700 0.088 0.000 1.019 2 T CA -1.779 60.403 62.100 0.136 0.000 1.013 2 T CB 1.299 70.302 68.868 0.226 0.000 1.117 2 T HN 0.178 nan 8.240 nan 0.000 0.533 3 P HA -0.117 nan 4.420 nan 0.000 0.217 3 P C 0.459 177.558 177.300 -0.335 0.000 1.151 3 P CA 1.488 64.484 63.100 -0.173 0.000 0.849 3 P CB -0.073 31.502 31.700 -0.208 0.000 0.787 4 H N -3.149 115.953 119.070 0.052 0.000 2.893 4 H HA 0.375 4.932 4.556 0.001 0.000 0.270 4 H C 0.286 175.722 175.328 0.180 0.000 1.095 4 H CA -0.176 55.927 56.048 0.092 0.000 1.186 4 H CB 0.199 29.960 29.762 -0.002 0.000 1.562 4 H HN 0.086 nan 8.280 nan 0.000 0.536 5 I N 0.940 121.663 120.570 0.256 0.000 2.468 5 I HA 0.131 4.301 4.170 0.001 0.000 0.285 5 I C -0.484 175.768 176.117 0.226 0.000 1.039 5 I CA -0.847 60.583 61.300 0.217 0.000 1.074 5 I CB 1.705 39.792 38.000 0.144 0.000 1.228 5 I HN 0.012 nan 8.210 nan 0.000 0.436 6 N N 5.873 124.661 118.700 0.147 0.000 3.034 6 N HA 0.596 5.336 4.740 0.001 0.000 0.265 6 N C -0.787 174.806 175.510 0.138 0.000 1.166 6 N CA 0.008 53.135 53.050 0.129 0.000 1.081 6 N CB 0.415 38.940 38.487 0.064 0.000 1.378 6 N HN 0.776 nan 8.380 nan 0.000 0.520 7 A N 1.650 124.634 122.820 0.273 0.000 2.567 7 A HA 0.707 5.028 4.320 0.001 0.000 0.289 7 A C -1.293 176.582 177.584 0.485 0.000 1.177 7 A CA -0.834 51.381 52.037 0.297 0.000 0.694 7 A CB 1.073 20.206 19.000 0.222 0.000 1.292 7 A HN 0.526 nan 8.150 nan 0.000 0.425 8 E N -0.197 120.247 120.200 0.407 0.000 2.312 8 E HA 0.566 4.916 4.350 0.001 0.000 0.267 8 E C -0.580 176.210 176.600 0.318 0.000 0.894 8 E CA -1.196 55.367 56.400 0.272 0.000 0.773 8 E CB 1.455 31.230 29.700 0.125 0.000 1.241 8 E HN 0.621 nan 8.360 nan 0.000 0.432 9 M N 1.959 121.633 119.600 0.122 0.000 2.323 9 M HA 0.093 4.573 4.480 0.001 0.000 0.386 9 M C 0.847 177.253 176.300 0.176 0.000 1.525 9 M CA 1.980 57.361 55.300 0.135 0.000 0.914 9 M CB -0.695 31.908 32.600 0.004 0.000 2.042 9 M HN 0.936 nan 8.290 nan 0.000 0.483 10 G N 3.243 112.184 108.800 0.235 0.000 2.278 10 G HA2 -0.214 3.746 3.960 0.001 0.000 0.210 10 G HA3 -0.214 3.746 3.960 0.001 0.000 0.210 10 G C 0.622 175.596 174.900 0.123 0.000 1.000 10 G CA 0.189 45.380 45.100 0.153 0.000 0.635 10 G HN 0.652 nan 8.290 nan 0.000 0.495 11 D N 0.075 120.555 120.400 0.133 0.000 2.224 11 D HA 0.177 4.817 4.640 0.001 0.000 0.205 11 D C 0.736 176.886 176.300 -0.250 0.000 0.965 11 D CA 0.656 54.609 54.000 -0.079 0.000 0.852 11 D CB 0.003 40.707 40.800 -0.160 0.000 0.947 11 D HN 0.411 nan 8.370 nan 0.000 0.494 12 F N 0.163 120.141 119.950 0.046 0.000 2.470 12 F HA 0.545 5.072 4.527 0.001 0.000 0.329 12 F C 0.831 176.662 175.800 0.051 0.000 1.072 12 F CA -1.246 56.759 58.000 0.008 0.000 0.989 12 F CB 1.149 40.118 39.000 -0.051 0.000 1.193 12 F HN -0.258 nan 8.300 nan 0.000 0.481 13 A N 0.870 123.828 122.820 0.230 0.000 2.280 13 A HA 0.233 4.554 4.320 0.001 0.000 0.268 13 A C 0.821 178.502 177.584 0.160 0.000 1.111 13 A CA -0.175 51.956 52.037 0.157 0.000 0.814 13 A CB 0.049 19.120 19.000 0.119 0.000 1.093 13 A HN 0.806 nan 8.150 nan 0.000 0.498 14 D N -0.823 119.647 120.400 0.117 0.000 2.371 14 D HA 0.024 4.664 4.640 0.001 0.000 0.221 14 D C 0.085 176.435 176.300 0.083 0.000 0.986 14 D CA 0.573 54.633 54.000 0.100 0.000 0.899 14 D CB -0.438 40.410 40.800 0.080 0.000 0.902 14 D HN 0.095 nan 8.370 nan 0.000 0.530 15 V N 0.273 120.237 119.914 0.084 0.000 2.656 15 V HA 0.499 4.619 4.120 0.001 0.000 0.307 15 V C -0.443 175.696 176.094 0.074 0.000 1.051 15 V CA -1.001 61.338 62.300 0.065 0.000 0.893 15 V CB 2.539 34.392 31.823 0.050 0.000 0.999 15 V HN -0.083 nan 8.190 nan 0.000 0.426 16 V N 5.169 125.116 119.914 0.056 0.000 2.623 16 V HA 0.477 4.597 4.120 0.001 0.000 0.304 16 V C -0.826 175.291 176.094 0.038 0.000 1.054 16 V CA -0.547 61.788 62.300 0.059 0.000 0.882 16 V CB 1.876 33.720 31.823 0.036 0.000 1.002 16 V HN 0.619 nan 8.190 nan 0.000 0.424 17 L N 5.321 126.563 121.223 0.032 0.000 2.312 17 L HA 0.642 4.982 4.340 0.001 0.000 0.281 17 L C -0.070 176.816 176.870 0.026 0.000 1.070 17 L CA 0.296 55.144 54.840 0.013 0.000 0.805 17 L CB 1.321 43.365 42.059 -0.026 0.000 1.174 17 L HN 0.582 nan 8.230 nan 0.000 0.434 18 M N 6.181 125.804 119.600 0.038 0.000 2.090 18 M HA 0.388 4.868 4.480 0.001 0.000 0.277 18 M C -2.598 173.673 176.300 -0.047 0.000 0.935 18 M CA -1.407 53.910 55.300 0.029 0.000 0.966 18 M CB 2.353 35.047 32.600 0.157 0.000 1.635 18 M HN 0.278 nan 8.290 nan 0.000 0.446 19 P HA 0.304 nan 4.420 nan 0.000 0.283 19 P C 0.264 177.222 177.300 -0.569 0.000 1.278 19 P CA -0.275 62.707 63.100 -0.196 0.000 0.834 19 P CB 1.445 33.085 31.700 -0.100 0.000 1.150 20 G N -0.248 108.255 108.800 -0.495 0.000 2.430 20 G HA2 -0.093 3.868 3.960 0.001 0.000 0.216 20 G HA3 -0.093 3.868 3.960 0.001 0.000 0.216 20 G C 0.374 175.105 174.900 -0.283 0.000 1.146 20 G CA 0.447 45.203 45.100 -0.573 0.000 0.793 20 G HN 0.501 nan 8.290 nan 0.000 0.537 21 D N 0.293 120.579 120.400 -0.189 0.000 2.317 21 D HA 0.277 4.917 4.640 0.001 0.000 0.252 21 D C -1.380 174.853 176.300 -0.111 0.000 1.174 21 D CA -2.392 51.532 54.000 -0.127 0.000 0.866 21 D CB 1.902 42.629 40.800 -0.121 0.000 1.127 21 D HN -0.045 nan 8.370 nan 0.000 0.467 22 P HA -0.085 nan 4.420 nan 0.000 0.215 22 P C 1.582 178.892 177.300 0.017 0.000 1.153 22 P CA 0.870 63.945 63.100 -0.042 0.000 0.853 22 P CB 0.220 31.895 31.700 -0.040 0.000 0.788 23 L N -1.122 120.098 121.223 -0.005 0.000 2.191 23 L HA -0.110 4.231 4.340 0.001 0.000 0.212 23 L C 2.684 179.558 176.870 0.008 0.000 1.103 23 L CA 1.185 56.031 54.840 0.011 0.000 0.769 23 L CB -0.593 41.452 42.059 -0.023 0.000 0.908 23 L HN -0.051 nan 8.230 nan 0.000 0.438 24 R N 0.314 120.789 120.500 -0.041 0.000 2.153 24 R HA -0.047 4.293 4.340 0.001 0.000 0.218 24 R C 2.313 178.645 176.300 0.054 0.000 1.072 24 R CA 0.951 57.020 56.100 -0.053 0.000 0.990 24 R CB 0.002 30.202 30.300 -0.166 0.000 0.889 24 R HN 0.307 nan 8.270 nan 0.000 0.452 25 A N 1.304 124.159 122.820 0.058 0.000 1.898 25 A HA -0.162 4.158 4.320 0.001 0.000 0.216 25 A C 2.029 179.681 177.584 0.112 0.000 1.181 25 A CA 1.297 53.404 52.037 0.117 0.000 0.620 25 A CB -0.383 18.712 19.000 0.158 0.000 0.819 25 A HN 0.285 nan 8.150 nan 0.000 0.442 26 K N -1.451 119.030 120.400 0.135 0.000 2.032 26 K HA -0.235 4.085 4.320 0.001 0.000 0.209 26 K C 1.950 178.430 176.600 -0.199 0.000 1.048 26 K CA 1.985 58.192 56.287 -0.132 0.000 0.927 26 K CB -0.427 32.119 32.500 0.076 0.000 0.712 26 K HN 0.543 nan 8.250 nan 0.000 0.441 27 Y N 1.274 121.499 120.300 -0.125 0.000 2.274 27 Y HA -0.158 4.393 4.550 0.001 0.000 0.290 27 Y C 1.714 177.602 175.900 -0.020 0.000 1.145 27 Y CA 1.507 59.557 58.100 -0.083 0.000 1.203 27 Y CB -0.032 38.391 38.460 -0.062 0.000 0.984 27 Y HN 0.048 nan 8.280 nan 0.000 0.533 28 I N -0.014 120.587 120.570 0.053 0.000 2.353 28 I HA -0.234 3.937 4.170 0.001 0.000 0.248 28 I C 2.674 178.780 176.117 -0.019 0.000 1.119 28 I CA 0.989 62.333 61.300 0.074 0.000 1.417 28 I CB -0.693 37.340 38.000 0.054 0.000 1.078 28 I HN 0.320 nan 8.210 nan 0.000 0.421 29 A N 0.852 123.560 122.820 -0.186 0.000 1.877 29 A HA -0.213 4.107 4.320 0.001 0.000 0.216 29 A C 2.191 179.618 177.584 -0.260 0.000 1.186 29 A CA 1.706 53.576 52.037 -0.277 0.000 0.620 29 A CB -0.551 17.998 19.000 -0.753 0.000 0.822 29 A HN 0.460 nan 8.150 nan 0.000 0.443 30 E N -1.121 118.876 120.200 -0.338 0.000 2.208 30 E HA -0.071 4.280 4.350 0.001 0.000 0.193 30 E C 1.651 178.074 176.600 -0.295 0.000 0.988 30 E CA 1.385 57.612 56.400 -0.288 0.000 0.828 30 E CB -0.156 29.377 29.700 -0.279 0.000 0.763 30 E HN 0.556 nan 8.360 nan 0.000 0.478 31 T N -0.446 113.875 114.554 -0.389 0.000 3.051 31 T HA 0.083 4.434 4.350 0.001 0.000 0.255 31 T C 0.814 175.182 174.700 -0.554 0.000 1.085 31 T CA 0.510 62.290 62.100 -0.533 0.000 1.109 31 T CB 0.132 68.468 68.868 -0.887 0.000 0.921 31 T HN 0.070 nan 8.240 nan 0.000 0.488 32 F N -0.400 119.463 119.950 -0.145 0.000 2.778 32 F HA 0.455 4.983 4.527 0.000 0.000 0.314 32 F C -0.028 175.816 175.800 0.074 0.000 1.073 32 F CA -0.575 57.428 58.000 0.005 0.000 1.218 32 F CB 0.436 39.441 39.000 0.009 0.000 1.037 32 F HN -0.041 nan 8.300 nan 0.000 0.594 33 L N 1.044 122.361 121.223 0.155 0.000 2.325 33 L HA 0.330 4.671 4.340 0.001 0.000 0.279 33 L C 0.061 176.952 176.870 0.036 0.000 1.054 33 L CA -0.736 54.172 54.840 0.112 0.000 0.804 33 L CB 0.980 43.079 42.059 0.067 0.000 1.200 33 L HN -0.011 nan 8.230 nan 0.000 0.436 34 E N 2.561 122.786 120.200 0.043 0.000 2.231 34 E HA 0.204 4.555 4.350 0.001 0.000 0.277 34 E C -0.809 175.795 176.600 0.007 0.000 0.999 34 E CA -0.530 55.874 56.400 0.006 0.000 0.827 34 E CB 0.809 30.508 29.700 -0.002 0.000 1.101 34 E HN 0.519 nan 8.360 nan 0.000 0.393 35 D N 0.796 121.193 120.400 -0.007 0.000 2.697 35 D HA -0.190 4.450 4.640 0.001 0.000 0.238 35 D C -0.687 175.619 176.300 0.010 0.000 1.152 35 D CA 0.736 54.735 54.000 -0.001 0.000 0.666 35 D CB -1.200 39.602 40.800 0.003 0.000 1.037 35 D HN 0.466 nan 8.370 nan 0.000 0.423 36 A N 1.567 124.389 122.820 0.004 0.000 2.354 36 A HA 0.460 4.780 4.320 0.001 0.000 0.281 36 A C 0.941 178.569 177.584 0.074 0.000 1.174 36 A CA -0.423 51.630 52.037 0.028 0.000 0.828 36 A CB 0.608 19.587 19.000 -0.036 0.000 1.099 36 A HN 0.367 nan 8.150 nan 0.000 0.516 37 R N 2.350 122.913 120.500 0.105 0.000 2.778 37 R HA 0.586 4.926 4.340 0.001 0.000 0.277 37 R C -0.550 175.841 176.300 0.151 0.000 0.977 37 R CA -0.730 55.433 56.100 0.104 0.000 0.950 37 R CB 1.471 31.783 30.300 0.020 0.000 1.165 37 R HN 0.655 nan 8.270 nan 0.000 0.474 38 E N 1.873 122.126 120.200 0.089 0.000 2.259 38 E HA 0.102 4.453 4.350 0.001 0.000 0.281 38 E C 0.255 176.707 176.600 -0.246 0.000 1.037 38 E CA -0.493 55.795 56.400 -0.186 0.000 0.854 38 E CB 1.356 30.962 29.700 -0.157 0.000 1.051 38 E HN 0.597 nan 8.360 nan 0.000 0.409 39 V N 1.401 121.083 119.914 -0.387 0.000 3.276 39 V HA 0.431 4.551 4.120 0.001 0.000 0.319 39 V C -0.297 175.618 176.094 -0.299 0.000 1.427 39 V CA -0.300 61.777 62.300 -0.372 0.000 1.102 39 V CB -0.317 31.132 31.823 -0.624 0.000 1.020 39 V HN 0.618 nan 8.190 nan 0.000 0.456 40 N N 1.448 119.982 118.700 -0.276 0.000 3.997 40 N HA 0.273 5.013 4.740 0.001 0.000 0.209 40 N C -0.933 174.466 175.510 -0.185 0.000 1.108 40 N CA 0.444 53.401 53.050 -0.156 0.000 1.020 40 N CB 1.201 39.657 38.487 -0.051 0.000 1.628 40 N HN 0.198 nan 8.380 nan 0.000 0.588 41 N N 1.821 120.460 118.700 -0.102 0.000 2.361 41 N HA 0.065 4.806 4.740 0.001 0.000 0.253 41 N C -1.364 174.132 175.510 -0.025 0.000 1.413 41 N CA -0.116 52.882 53.050 -0.087 0.000 0.821 41 N CB 0.100 38.534 38.487 -0.088 0.000 1.380 41 N HN 0.185 nan 8.380 nan 0.000 0.493 42 V N 2.078 121.997 119.914 0.009 0.000 2.585 42 V HA 0.147 4.268 4.120 0.001 0.000 0.296 42 V C 1.287 177.426 176.094 0.076 0.000 1.035 42 V CA 0.140 62.470 62.300 0.050 0.000 1.084 42 V CB -0.031 31.844 31.823 0.087 0.000 0.953 42 V HN 0.473 nan 8.190 nan 0.000 0.483 43 R N 2.903 123.445 120.500 0.069 0.000 3.946 43 R HA -0.239 4.102 4.340 0.001 0.000 0.329 43 R C 1.284 177.617 176.300 0.055 0.000 1.209 43 R CA 0.706 56.855 56.100 0.082 0.000 0.909 43 R CB -1.817 28.574 30.300 0.151 0.000 1.355 43 R HN 1.523 nan 8.270 nan 0.000 0.539 44 G N -0.348 108.466 108.800 0.024 0.000 2.168 44 G HA2 -0.364 3.596 3.960 0.001 0.000 0.263 44 G HA3 -0.364 3.596 3.960 0.001 0.000 0.263 44 G C 0.149 175.032 174.900 -0.029 0.000 0.977 44 G CA 0.452 45.551 45.100 -0.001 0.000 0.659 44 G HN 0.241 nan 8.290 nan 0.000 0.533 45 M N 1.833 121.408 119.600 -0.043 0.000 3.436 45 M HA 0.486 4.967 4.480 0.001 0.000 0.240 45 M C 0.861 177.054 176.300 -0.178 0.000 1.469 45 M CA -0.803 54.413 55.300 -0.141 0.000 1.622 45 M CB -0.642 31.799 32.600 -0.265 0.000 1.098 45 M HN 0.197 nan 8.290 nan 0.000 0.568 46 L N 2.166 123.300 121.223 -0.149 0.000 2.640 46 L HA 0.152 4.492 4.340 0.001 0.000 0.280 46 L C 0.950 177.629 176.870 -0.319 0.000 1.229 46 L CA 0.084 54.775 54.840 -0.248 0.000 0.919 46 L CB -0.387 41.613 42.059 -0.099 0.000 1.168 46 L HN 0.696 nan 8.230 nan 0.000 0.496 47 G N 3.288 111.773 108.800 -0.524 0.000 2.542 47 G HA2 0.719 4.679 3.960 0.001 0.000 0.311 47 G HA3 0.719 4.679 3.960 0.001 0.000 0.311 47 G C -1.385 173.084 174.900 -0.717 0.000 1.298 47 G CA -0.349 44.544 45.100 -0.345 0.000 0.973 47 G HN 0.299 nan 8.290 nan 0.000 0.487 48 F N -0.188 119.725 119.950 -0.061 0.000 2.599 48 F HA 0.701 5.228 4.527 0.001 0.000 0.311 48 F C 0.211 175.945 175.800 -0.110 0.000 1.076 48 F CA -0.707 57.235 58.000 -0.098 0.000 0.937 48 F CB 3.113 42.085 39.000 -0.048 0.000 1.282 48 F HN 0.344 nan 8.300 nan 0.000 0.460 49 T N 0.916 115.515 114.554 0.075 0.000 2.928 49 T HA 0.744 5.094 4.350 0.001 0.000 0.296 49 T C -0.216 174.513 174.700 0.048 0.000 1.000 49 T CA -0.807 61.302 62.100 0.015 0.000 0.989 49 T CB 1.716 70.521 68.868 -0.105 0.000 1.005 49 T HN 0.993 nan 8.240 nan 0.000 0.442 50 G N 1.517 110.352 108.800 0.059 0.000 2.753 50 G HA2 0.783 4.744 3.960 0.001 0.000 0.303 50 G HA3 0.783 4.744 3.960 0.001 0.000 0.303 50 G C -0.990 173.953 174.900 0.070 0.000 1.242 50 G CA -0.478 44.655 45.100 0.055 0.000 0.810 50 G HN 0.869 nan 8.290 nan 0.000 0.515 51 T N -2.838 111.763 114.554 0.079 0.000 2.906 51 T HA 0.661 5.011 4.350 0.001 0.000 0.295 51 T C -1.698 173.101 174.700 0.165 0.000 1.075 51 T CA -0.626 61.535 62.100 0.102 0.000 1.005 51 T CB 2.324 71.228 68.868 0.060 0.000 1.136 51 T HN 1.017 nan 8.240 nan 0.000 0.498 52 Y N 1.584 121.906 120.300 0.036 0.000 2.322 52 Y HA 0.415 4.965 4.550 0.001 0.000 0.324 52 Y C -0.246 175.676 175.900 0.036 0.000 1.027 52 Y CA -0.800 57.328 58.100 0.046 0.000 1.179 52 Y CB 0.814 39.311 38.460 0.061 0.000 1.136 52 Y HN 0.775 nan 8.280 nan 0.000 0.449 53 K N 4.200 124.391 120.400 -0.348 0.000 3.117 53 K HA -0.191 4.129 4.320 0.001 0.000 0.269 53 K C 0.791 177.347 176.600 -0.073 0.000 1.098 53 K CA 1.045 57.180 56.287 -0.254 0.000 0.785 53 K CB -1.949 30.388 32.500 -0.271 0.000 1.242 53 K HN 1.608 nan 8.250 nan 0.000 0.491 54 G N -0.253 108.525 108.800 -0.036 0.000 2.155 54 G HA2 -0.356 3.605 3.960 0.001 0.000 0.257 54 G HA3 -0.356 3.605 3.960 0.001 0.000 0.257 54 G C -0.036 174.886 174.900 0.036 0.000 0.983 54 G CA 0.560 45.661 45.100 0.002 0.000 0.676 54 G HN 0.322 nan 8.290 nan 0.000 0.528 55 R N 0.627 121.171 120.500 0.073 0.000 2.338 55 R HA 0.402 4.742 4.340 0.001 0.000 0.317 55 R C 0.265 176.628 176.300 0.105 0.000 0.968 55 R CA -0.721 55.437 56.100 0.096 0.000 0.849 55 R CB 0.832 31.213 30.300 0.134 0.000 1.128 55 R HN 0.316 nan 8.270 nan 0.000 0.448 56 K N 5.062 125.511 120.400 0.082 0.000 2.412 56 K HA 0.131 4.451 4.320 0.001 0.000 0.284 56 K C -0.515 176.138 176.600 0.088 0.000 1.046 56 K CA 0.062 56.396 56.287 0.078 0.000 0.999 56 K CB 0.398 32.937 32.500 0.065 0.000 0.941 56 K HN 0.354 nan 8.250 nan 0.000 0.474 57 I N 2.294 122.918 120.570 0.091 0.000 2.686 57 I HA 0.216 4.387 4.170 0.001 0.000 0.295 57 I C -0.394 175.778 176.117 0.092 0.000 1.114 57 I CA -0.648 60.703 61.300 0.085 0.000 1.038 57 I CB 2.064 40.107 38.000 0.072 0.000 1.238 57 I HN 0.562 nan 8.210 nan 0.000 0.420 58 S N 3.139 118.906 115.700 0.111 0.000 2.568 58 S HA 0.772 5.242 4.470 0.001 0.000 0.302 58 S C -0.871 173.814 174.600 0.141 0.000 1.082 58 S CA -0.648 57.643 58.200 0.152 0.000 1.009 58 S CB 2.879 66.249 63.200 0.284 0.000 1.069 58 S HN 0.444 nan 8.310 nan 0.000 0.500 59 V N 3.930 123.947 119.914 0.172 0.000 2.711 59 V HA 0.764 4.884 4.120 0.001 0.000 0.304 59 V C -1.416 174.780 176.094 0.170 0.000 1.097 59 V CA -0.427 61.958 62.300 0.142 0.000 0.906 59 V CB 1.566 33.458 31.823 0.115 0.000 1.015 59 V HN 0.958 nan 8.190 nan 0.000 0.427 60 M N 5.610 125.258 119.600 0.081 0.000 2.371 60 M HA 0.726 5.207 4.480 0.001 0.000 0.287 60 M C 0.125 176.366 176.300 -0.099 0.000 1.149 60 M CA -0.130 55.171 55.300 0.002 0.000 0.929 60 M CB 2.065 34.661 32.600 -0.007 0.000 1.683 60 M HN 0.870 nan 8.290 nan 0.000 0.470 61 G N 1.087 109.793 108.800 -0.157 0.000 2.636 61 G HA2 0.290 4.250 3.960 0.001 0.000 0.246 61 G HA3 0.290 4.250 3.960 0.001 0.000 0.246 61 G C -0.230 174.482 174.900 -0.313 0.000 1.216 61 G CA 0.118 45.068 45.100 -0.250 0.000 0.854 61 G HN 1.025 nan 8.290 nan 0.000 0.572 62 H N -1.979 116.998 119.070 -0.154 0.000 3.398 62 H HA 0.448 5.005 4.556 0.001 0.000 0.260 62 H C 0.929 176.301 175.328 0.074 0.000 1.189 62 H CA -0.108 55.883 56.048 -0.094 0.000 1.145 62 H CB -0.350 29.422 29.762 0.017 0.000 1.599 62 H HN 1.404 nan 8.280 nan 0.000 0.615 63 G N 0.969 109.858 108.800 0.147 0.000 2.855 63 G HA2 -0.235 3.725 3.960 0.001 0.000 0.352 63 G HA3 -0.235 3.725 3.960 0.001 0.000 0.352 63 G C -0.415 174.639 174.900 0.257 0.000 1.415 63 G CA -0.266 44.945 45.100 0.184 0.000 0.871 63 G HN 0.392 nan 8.290 nan 0.000 0.543 64 M N 1.096 120.780 119.600 0.140 0.000 2.209 64 M HA 0.563 5.043 4.480 0.001 0.000 0.355 64 M C 0.736 177.086 176.300 0.084 0.000 1.171 64 M CA 0.753 56.122 55.300 0.116 0.000 1.069 64 M CB 1.224 33.856 32.600 0.053 0.000 1.622 64 M HN 2.481 nan 8.290 nan 0.000 0.459 65 G N 2.069 110.908 108.800 0.064 0.000 2.697 65 G HA2 -0.120 3.840 3.960 0.001 0.000 0.686 65 G HA3 -0.120 3.840 3.960 0.001 0.000 0.686 65 G C 0.091 174.973 174.900 -0.030 0.000 1.179 65 G CA -0.965 44.147 45.100 0.020 0.000 0.765 65 G HN 0.808 nan 8.290 nan 0.000 0.649 66 I N 1.347 121.886 120.570 -0.052 0.000 2.208 66 I HA -0.133 4.038 4.170 0.001 0.000 0.245 66 I C 0.179 176.250 176.117 -0.077 0.000 1.097 66 I CA 1.959 63.210 61.300 -0.082 0.000 1.363 66 I CB -0.743 37.212 38.000 -0.075 0.000 1.051 66 I HN 0.429 nan 8.210 nan 0.000 0.413 67 P HA -0.148 nan 4.420 nan 0.000 0.217 67 P C 1.890 179.125 177.300 -0.107 0.000 1.150 67 P CA 1.397 64.455 63.100 -0.071 0.000 0.832 67 P CB 0.076 31.747 31.700 -0.047 0.000 0.787 68 S N -0.699 114.959 115.700 -0.071 0.000 2.338 68 S HA -0.158 4.312 4.470 0.001 0.000 0.218 68 S C 2.123 176.693 174.600 -0.049 0.000 1.032 68 S CA 1.602 59.766 58.200 -0.061 0.000 0.999 68 S CB -1.275 61.967 63.200 0.070 0.000 0.905 68 S HN 0.352 nan 8.310 nan 0.000 0.439 69 C N 1.094 120.374 119.300 -0.034 0.000 2.432 69 C HA 0.132 4.592 4.460 0.001 0.000 0.280 69 C C 2.711 177.641 174.990 -0.099 0.000 1.353 69 C CA 0.712 59.685 59.018 -0.075 0.000 1.766 69 C CB -1.775 25.695 27.740 -0.450 0.000 1.924 69 C HN 0.471 nan 8.230 nan 0.000 0.509 70 S N 1.522 117.145 115.700 -0.128 0.000 2.382 70 S HA -0.031 4.439 4.470 0.001 0.000 0.228 70 S C 1.714 176.209 174.600 -0.175 0.000 1.027 70 S CA 1.746 59.876 58.200 -0.117 0.000 0.991 70 S CB -0.388 62.760 63.200 -0.087 0.000 0.823 70 S HN 0.717 nan 8.310 nan 0.000 0.469 71 I N 0.067 120.468 120.570 -0.283 0.000 2.133 71 I HA -0.202 3.969 4.170 0.001 0.000 0.238 71 I C 2.041 177.925 176.117 -0.388 0.000 1.074 71 I CA 1.431 62.465 61.300 -0.443 0.000 1.342 71 I CB -0.417 37.100 38.000 -0.806 0.000 1.053 71 I HN 0.260 nan 8.210 nan 0.000 0.404 72 Y N 1.202 121.396 120.300 -0.176 0.000 2.181 72 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 72 Y C 3.074 178.884 175.900 -0.150 0.000 1.146 72 Y CA 1.786 59.801 58.100 -0.140 0.000 1.164 72 Y CB -1.501 36.906 38.460 -0.090 0.000 0.982 72 Y HN 0.321 nan 8.280 nan 0.000 0.515 73 T N -1.776 112.784 114.554 0.010 0.000 2.821 73 T HA -0.165 4.186 4.350 0.001 0.000 0.267 73 T C 1.973 176.599 174.700 -0.122 0.000 1.046 73 T CA 1.268 63.341 62.100 -0.044 0.000 1.139 73 T CB -0.140 68.709 68.868 -0.032 0.000 0.871 73 T HN 0.082 nan 8.240 nan 0.000 0.454 74 K N 1.638 121.906 120.400 -0.220 0.000 2.025 74 K HA -0.113 4.207 4.320 0.001 0.000 0.207 74 K C 2.197 178.594 176.600 -0.339 0.000 1.049 74 K CA 1.672 57.676 56.287 -0.471 0.000 0.933 74 K CB -0.375 31.770 32.500 -0.592 0.000 0.714 74 K HN 0.580 nan 8.250 nan 0.000 0.438 75 E N 0.694 120.793 120.200 -0.169 0.000 2.110 75 E HA -0.159 4.191 4.350 0.001 0.000 0.193 75 E C 2.259 178.937 176.600 0.130 0.000 0.988 75 E CA 0.998 57.393 56.400 -0.008 0.000 0.804 75 E CB -0.108 29.651 29.700 0.098 0.000 0.745 75 E HN 0.261 nan 8.360 nan 0.000 0.458 76 L N 0.609 121.852 121.223 0.034 0.000 2.056 76 L HA -0.173 4.167 4.340 0.001 0.000 0.207 76 L C 2.463 179.374 176.870 0.068 0.000 1.078 76 L CA 0.954 55.805 54.840 0.018 0.000 0.749 76 L CB -0.283 41.647 42.059 -0.214 0.000 0.901 76 L HN 0.141 nan 8.230 nan 0.000 0.433 77 I N -0.443 120.119 120.570 -0.014 0.000 2.315 77 I HA -0.236 3.934 4.170 0.001 0.000 0.248 77 I C 2.559 178.680 176.117 0.007 0.000 1.117 77 I CA 1.847 63.148 61.300 0.002 0.000 1.404 77 I CB -0.373 37.621 38.000 -0.010 0.000 1.071 77 I HN 0.406 nan 8.210 nan 0.000 0.419 78 T N -3.835 110.687 114.554 -0.053 0.000 3.051 78 T HA 0.055 4.405 4.350 0.001 0.000 0.255 78 T C 0.878 175.532 174.700 -0.076 0.000 1.085 78 T CA 0.641 62.717 62.100 -0.040 0.000 1.109 78 T CB -0.061 68.765 68.868 -0.071 0.000 0.921 78 T HN 0.180 nan 8.240 nan 0.000 0.488 79 D N -0.692 119.631 120.400 -0.127 0.000 2.500 79 D HA 0.319 4.959 4.640 0.001 0.000 0.217 79 D C -0.027 175.853 176.300 -0.701 0.000 1.159 79 D CA -0.134 53.632 54.000 -0.390 0.000 0.828 79 D CB 0.392 40.890 40.800 -0.504 0.000 1.039 79 D HN 0.447 nan 8.370 nan 0.000 0.512 80 F N -0.567 119.381 119.950 -0.003 0.000 2.825 80 F HA 0.319 4.846 4.527 0.001 0.000 0.322 80 F C 1.576 177.405 175.800 0.049 0.000 1.127 80 F CA -0.418 57.607 58.000 0.042 0.000 1.164 80 F CB 1.127 40.143 39.000 0.027 0.000 1.101 80 F HN -0.023 nan 8.300 nan 0.000 0.529 81 G N 1.230 110.108 108.800 0.130 0.000 2.187 81 G HA2 -0.292 3.668 3.960 0.001 0.000 0.261 81 G HA3 -0.292 3.668 3.960 0.001 0.000 0.261 81 G C 0.151 175.117 174.900 0.110 0.000 1.000 81 G CA 0.257 45.419 45.100 0.104 0.000 0.718 81 G HN 0.176 nan 8.290 nan 0.000 0.519 82 V N 0.708 120.689 119.914 0.111 0.000 2.529 82 V HA 0.199 4.319 4.120 0.001 0.000 0.292 82 V C 1.432 177.565 176.094 0.065 0.000 1.028 82 V CA 0.552 62.900 62.300 0.079 0.000 1.074 82 V CB 1.348 33.189 31.823 0.030 0.000 0.958 82 V HN 0.283 nan 8.190 nan 0.000 0.481 83 K N 3.262 123.701 120.400 0.065 0.000 2.313 83 K HA 0.260 4.581 4.320 0.001 0.000 0.197 83 K C 0.315 176.948 176.600 0.055 0.000 1.061 83 K CA 0.638 56.961 56.287 0.060 0.000 0.980 83 K CB 0.414 32.949 32.500 0.057 0.000 0.888 83 K HN 0.513 nan 8.250 nan 0.000 0.502 84 K N 0.920 121.351 120.400 0.052 0.000 2.427 84 K HA 0.497 4.817 4.320 0.001 0.000 0.252 84 K C -0.671 175.957 176.600 0.047 0.000 0.931 84 K CA -0.439 55.877 56.287 0.048 0.000 0.793 84 K CB 2.528 35.051 32.500 0.040 0.000 1.211 84 K HN -0.122 nan 8.250 nan 0.000 0.426 85 I N 4.113 124.716 120.570 0.055 0.000 2.466 85 I HA 0.412 4.582 4.170 0.001 0.000 0.289 85 I C -0.591 175.568 176.117 0.069 0.000 1.026 85 I CA -0.854 60.479 61.300 0.056 0.000 1.078 85 I CB 1.669 39.703 38.000 0.056 0.000 1.249 85 I HN 0.422 nan 8.210 nan 0.000 0.429 86 I N 6.194 126.797 120.570 0.055 0.000 2.382 86 I HA 0.380 4.550 4.170 0.001 0.000 0.285 86 I C 0.085 176.239 176.117 0.062 0.000 1.007 86 I CA -0.580 60.752 61.300 0.054 0.000 1.142 86 I CB 1.511 39.523 38.000 0.018 0.000 1.289 86 I HN 0.516 nan 8.210 nan 0.000 0.453 87 R N 6.329 126.878 120.500 0.081 0.000 2.298 87 R HA 0.464 4.804 4.340 0.001 0.000 0.310 87 R C -0.789 175.556 176.300 0.076 0.000 1.068 87 R CA -0.362 55.801 56.100 0.105 0.000 0.957 87 R CB 0.988 31.348 30.300 0.100 0.000 1.003 87 R HN 0.537 nan 8.270 nan 0.000 0.454 88 V N 2.346 122.304 119.914 0.072 0.000 2.266 88 V HA 0.689 4.810 4.120 0.001 0.000 0.271 88 V C 0.185 176.343 176.094 0.107 0.000 1.032 88 V CA -0.487 61.850 62.300 0.062 0.000 0.806 88 V CB 0.861 32.706 31.823 0.036 0.000 1.052 88 V HN 0.854 nan 8.190 nan 0.000 0.449 89 G N 2.953 111.817 108.800 0.105 0.000 3.211 89 G HA2 0.813 4.773 3.960 0.001 0.000 0.262 89 G HA3 0.813 4.773 3.960 0.001 0.000 0.262 89 G C -0.466 174.500 174.900 0.110 0.000 1.352 89 G CA -0.176 45.010 45.100 0.144 0.000 1.004 89 G HN 1.036 nan 8.290 nan 0.000 0.559 90 S N -2.311 113.469 115.700 0.133 0.000 2.664 90 S HA 0.792 5.263 4.470 0.001 0.000 0.304 90 S C -0.108 174.521 174.600 0.050 0.000 1.099 90 S CA -0.175 58.067 58.200 0.071 0.000 1.003 90 S CB 1.078 64.388 63.200 0.183 0.000 1.092 90 S HN 1.879 nan 8.310 nan 0.000 0.525 91 C N -1.114 118.191 119.300 0.008 0.000 3.321 91 C HA 0.955 5.416 4.460 0.001 0.000 0.329 91 C C 0.221 175.185 174.990 -0.044 0.000 1.394 91 C CA -0.426 58.593 59.018 0.000 0.000 1.291 91 C CB 0.727 28.460 27.740 -0.011 0.000 1.606 91 C HN 1.267 nan 8.230 nan 0.000 0.463 92 G N 0.111 108.866 108.800 -0.075 0.000 2.389 92 G HA2 0.781 4.742 3.960 0.001 0.000 0.328 92 G HA3 0.781 4.742 3.960 0.001 0.000 0.328 92 G C -0.321 174.436 174.900 -0.238 0.000 1.133 92 G CA 0.066 45.071 45.100 -0.159 0.000 0.891 92 G HN 1.694 nan 8.290 nan 0.000 0.485 93 A N 1.209 123.773 122.820 -0.426 0.000 2.306 93 A HA 0.632 4.953 4.320 0.001 0.000 0.314 93 A C 0.596 177.788 177.584 -0.654 0.000 1.164 93 A CA -0.510 51.181 52.037 -0.576 0.000 0.822 93 A CB 1.734 20.265 19.000 -0.783 0.000 1.130 93 A HN 0.783 nan 8.150 nan 0.000 0.496 94 V N 2.197 121.901 119.914 -0.350 0.000 3.455 94 V HA 0.136 4.256 4.120 0.001 0.000 0.250 94 V C 0.583 176.644 176.094 -0.055 0.000 1.230 94 V CA 0.446 62.636 62.300 -0.182 0.000 1.105 94 V CB -0.225 31.550 31.823 -0.080 0.000 0.850 94 V HN 0.691 nan 8.190 nan 0.000 0.461 95 L N 2.675 123.833 121.223 -0.108 0.000 2.349 95 L HA 0.234 4.575 4.340 0.001 0.000 0.275 95 L C -0.925 175.959 176.870 0.023 0.000 1.115 95 L CA -1.215 53.554 54.840 -0.118 0.000 0.820 95 L CB 0.989 42.780 42.059 -0.446 0.000 1.135 95 L HN 0.080 nan 8.230 nan 0.000 0.445 96 P HA -0.170 nan 4.420 nan 0.000 0.219 96 P C 0.650 178.046 177.300 0.158 0.000 1.150 96 P CA 1.292 64.477 63.100 0.140 0.000 0.814 96 P CB -0.067 31.708 31.700 0.125 0.000 0.787 97 H N -0.936 118.159 119.070 0.042 0.000 2.669 97 H HA 0.346 4.903 4.556 0.001 0.000 0.297 97 H C -0.316 175.036 175.328 0.040 0.000 1.071 97 H CA -0.507 55.557 56.048 0.028 0.000 1.182 97 H CB -1.063 28.706 29.762 0.011 0.000 1.343 97 H HN -0.074 nan 8.280 nan 0.000 0.582 98 V N 2.159 122.066 119.914 -0.012 0.000 2.409 98 V HA 0.177 4.298 4.120 0.001 0.000 0.290 98 V C -0.002 176.136 176.094 0.073 0.000 1.017 98 V CA -0.942 61.345 62.300 -0.023 0.000 0.841 98 V CB 1.889 33.642 31.823 -0.117 0.000 1.003 98 V HN 0.287 nan 8.190 nan 0.000 0.426 99 K N 3.213 123.640 120.400 0.046 0.000 2.090 99 K HA 0.551 4.871 4.320 0.001 0.000 0.250 99 K C -0.405 176.220 176.600 0.041 0.000 1.004 99 K CA -0.928 55.394 56.287 0.057 0.000 0.919 99 K CB 1.436 33.953 32.500 0.029 0.000 1.045 99 K HN 0.354 nan 8.250 nan 0.000 0.471 100 L N 1.774 123.029 121.223 0.053 0.000 2.483 100 L HA -0.048 4.293 4.340 0.001 0.000 0.276 100 L C 0.432 177.294 176.870 -0.013 0.000 1.213 100 L CA 1.057 55.912 54.840 0.024 0.000 0.843 100 L CB -0.141 41.941 42.059 0.037 0.000 1.107 100 L HN 0.671 nan 8.230 nan 0.000 0.487 101 R N -0.104 120.367 120.500 -0.049 0.000 3.922 101 R HA -0.191 4.149 4.340 0.001 0.000 0.447 101 R C -0.495 175.755 176.300 -0.083 0.000 1.035 101 R CA 1.205 57.256 56.100 -0.081 0.000 1.289 101 R CB -1.957 28.315 30.300 -0.046 0.000 1.906 101 R HN 0.713 nan 8.270 nan 0.000 0.540 102 D N -0.176 120.185 120.400 -0.065 0.000 2.362 102 D HA 0.261 4.902 4.640 0.001 0.000 0.242 102 D C 0.057 176.309 176.300 -0.081 0.000 1.132 102 D CA -0.034 53.931 54.000 -0.057 0.000 0.907 102 D CB 0.831 41.607 40.800 -0.040 0.000 1.195 102 D HN -0.115 nan 8.370 nan 0.000 0.429 103 V N 1.805 121.680 119.914 -0.065 0.000 2.394 103 V HA 0.380 4.500 4.120 0.001 0.000 0.282 103 V C 0.144 176.208 176.094 -0.049 0.000 1.031 103 V CA -0.721 61.537 62.300 -0.070 0.000 0.881 103 V CB 1.357 33.145 31.823 -0.059 0.000 0.982 103 V HN 0.394 nan 8.190 nan 0.000 0.451 104 V N 4.021 123.906 119.914 -0.048 0.000 2.680 104 V HA 0.671 4.791 4.120 0.001 0.000 0.309 104 V C -0.677 175.410 176.094 -0.011 0.000 1.052 104 V CA -0.718 61.566 62.300 -0.027 0.000 0.908 104 V CB 2.098 33.903 31.823 -0.028 0.000 1.001 104 V HN 0.576 nan 8.190 nan 0.000 0.431 105 I N 4.257 124.829 120.570 0.002 0.000 2.355 105 I HA 0.464 4.634 4.170 0.001 0.000 0.288 105 I C 0.990 177.132 176.117 0.042 0.000 0.999 105 I CA -0.122 61.188 61.300 0.016 0.000 1.163 105 I CB 1.100 39.102 38.000 0.003 0.000 1.316 105 I HN 0.953 nan 8.210 nan 0.000 0.454 106 G N 5.972 114.820 108.800 0.079 0.000 2.621 106 G HA2 0.211 4.171 3.960 0.001 0.000 0.306 106 G HA3 0.211 4.171 3.960 0.001 0.000 0.306 106 G C 0.905 175.896 174.900 0.153 0.000 0.893 106 G CA -0.380 44.796 45.100 0.128 0.000 1.486 106 G HN 0.753 nan 8.290 nan 0.000 0.477 107 M N 2.672 122.319 119.600 0.079 0.000 2.229 107 M HA 0.140 4.620 4.480 0.001 0.000 0.264 107 M C 1.038 177.346 176.300 0.014 0.000 1.063 107 M CA 1.472 56.789 55.300 0.028 0.000 1.114 107 M CB 0.225 32.844 32.600 0.031 0.000 1.387 107 M HN 0.422 nan 8.290 nan 0.000 0.420 108 G N -0.389 108.461 108.800 0.084 0.000 2.642 108 G HA2 0.704 4.665 3.960 0.001 0.000 0.293 108 G HA3 0.704 4.665 3.960 0.001 0.000 0.293 108 G C -2.056 172.941 174.900 0.161 0.000 1.341 108 G CA -0.376 44.778 45.100 0.090 0.000 0.916 108 G HN 0.352 nan 8.290 nan 0.000 0.474 109 A N -0.146 122.757 122.820 0.139 0.000 2.414 109 A HA 0.604 4.924 4.320 0.001 0.000 0.286 109 A C -0.109 177.450 177.584 -0.042 0.000 1.073 109 A CA -0.523 51.540 52.037 0.044 0.000 0.727 109 A CB 0.360 19.339 19.000 -0.035 0.000 1.215 109 A HN 0.991 nan 8.150 nan 0.000 0.430 110 C N 0.664 119.932 119.300 -0.053 0.000 2.480 110 C HA 0.949 5.409 4.460 0.001 0.000 0.358 110 C C 1.027 175.745 174.990 -0.453 0.000 1.309 110 C CA -0.080 58.873 59.018 -0.108 0.000 2.465 110 C CB 1.184 29.001 27.740 0.128 0.000 2.379 110 C HN 0.971 nan 8.230 nan 0.000 0.642 111 T N -0.670 113.572 114.554 -0.521 0.000 2.830 111 T HA 0.353 4.704 4.350 0.001 0.000 0.322 111 T C -0.772 173.666 174.700 -0.436 0.000 1.501 111 T CA -0.320 61.333 62.100 -0.746 0.000 1.036 111 T CB 1.274 69.917 68.868 -0.375 0.000 1.379 111 T HN 0.803 nan 8.240 nan 0.000 0.493 112 D N 0.621 120.814 120.400 -0.346 0.000 2.433 112 D HA 0.250 4.890 4.640 0.001 0.000 0.211 112 D C 0.790 177.064 176.300 -0.044 0.000 1.114 112 D CA -0.161 53.816 54.000 -0.037 0.000 0.837 112 D CB 0.263 41.151 40.800 0.147 0.000 0.984 112 D HN 0.318 nan 8.370 nan 0.000 0.505 113 S N -0.019 115.625 115.700 -0.094 0.000 2.614 113 S HA 0.198 4.669 4.470 0.001 0.000 0.265 113 S C 0.792 175.374 174.600 -0.030 0.000 1.303 113 S CA -0.519 57.648 58.200 -0.055 0.000 1.000 113 S CB 1.436 64.592 63.200 -0.073 0.000 0.935 113 S HN 0.103 nan 8.310 nan 0.000 0.551 114 K N 1.756 122.148 120.400 -0.014 0.000 2.358 114 K HA 0.100 4.420 4.320 0.001 0.000 0.197 114 K C 1.706 178.307 176.600 0.001 0.000 1.025 114 K CA 0.667 56.953 56.287 -0.001 0.000 1.104 114 K CB -0.134 32.366 32.500 0.000 0.000 0.855 114 K HN 0.649 nan 8.250 nan 0.000 0.531 115 V N -1.093 118.817 119.914 -0.007 0.000 2.324 115 V HA -0.308 3.813 4.120 0.001 0.000 0.250 115 V C 1.377 177.472 176.094 0.002 0.000 1.060 115 V CA 2.080 64.376 62.300 -0.006 0.000 1.042 115 V CB -0.840 30.975 31.823 -0.014 0.000 0.650 115 V HN 0.330 nan 8.190 nan 0.000 0.450 116 N N -0.088 118.626 118.700 0.022 0.000 2.331 116 N HA -0.020 4.720 4.740 0.001 0.000 0.180 116 N C 2.055 177.614 175.510 0.081 0.000 1.019 116 N CA 0.890 53.965 53.050 0.041 0.000 0.881 116 N CB -0.156 38.420 38.487 0.148 0.000 0.972 116 N HN 0.507 nan 8.380 nan 0.000 0.435 117 R N 0.698 121.245 120.500 0.078 0.000 2.115 117 R HA 0.035 4.375 4.340 0.001 0.000 0.230 117 R C 1.937 178.264 176.300 0.046 0.000 1.111 117 R CA 0.752 56.905 56.100 0.088 0.000 0.976 117 R CB -0.144 30.187 30.300 0.052 0.000 0.870 117 R HN 0.276 nan 8.270 nan 0.000 0.445 118 I N 0.244 120.825 120.570 0.019 0.000 2.394 118 I HA -0.232 3.939 4.170 0.001 0.000 0.251 118 I C 2.237 178.349 176.117 -0.008 0.000 1.136 118 I CA 1.255 62.552 61.300 -0.005 0.000 1.425 118 I CB -0.097 37.897 38.000 -0.010 0.000 1.079 118 I HN 0.111 nan 8.210 nan 0.000 0.425 119 R N -0.366 120.134 120.500 0.000 0.000 2.119 119 R HA -0.041 4.300 4.340 0.001 0.000 0.222 119 R C 1.036 177.380 176.300 0.073 0.000 1.088 119 R CA 0.896 56.985 56.100 -0.019 0.000 0.984 119 R CB 0.010 30.247 30.300 -0.106 0.000 0.884 119 R HN 0.133 nan 8.270 nan 0.000 0.447 120 F N 1.710 121.597 119.950 -0.105 0.000 2.916 120 F HA 0.225 4.752 4.527 0.001 0.000 0.294 120 F C 0.345 176.116 175.800 -0.048 0.000 1.189 120 F CA -0.689 57.281 58.000 -0.050 0.000 1.369 120 F CB -0.214 38.809 39.000 0.039 0.000 0.961 120 F HN -0.133 nan 8.300 nan 0.000 0.508 121 K N 1.591 121.924 120.400 -0.112 0.000 3.035 121 K HA -0.328 3.992 4.320 0.001 0.000 0.262 121 K C 0.348 176.727 176.600 -0.369 0.000 1.024 121 K CA 1.063 57.205 56.287 -0.242 0.000 0.748 121 K CB -1.298 31.018 32.500 -0.307 0.000 1.247 121 K HN 0.529 nan 8.250 nan 0.000 0.482 122 D N -1.351 118.947 120.400 -0.170 0.000 3.059 122 D HA -0.198 4.443 4.640 0.001 0.000 0.220 122 D C -0.239 176.002 176.300 -0.098 0.000 1.169 122 D CA 1.806 55.728 54.000 -0.131 0.000 0.902 122 D CB -0.502 40.203 40.800 -0.158 0.000 1.116 122 D HN 0.617 nan 8.370 nan 0.000 0.417 123 H N -0.209 118.943 119.070 0.137 0.000 2.760 123 H HA 0.497 5.054 4.556 0.001 0.000 0.301 123 H C -0.124 175.393 175.328 0.314 0.000 1.498 123 H CA -0.375 55.788 56.048 0.191 0.000 1.525 123 H CB 0.283 30.131 29.762 0.144 0.000 1.771 123 H HN -0.028 nan 8.280 nan 0.000 0.827 124 D N 0.827 121.496 120.400 0.449 0.000 2.380 124 D HA 0.106 4.746 4.640 0.001 0.000 0.230 124 D C -0.651 175.783 176.300 0.223 0.000 1.154 124 D CA -0.122 54.038 54.000 0.267 0.000 0.859 124 D CB -0.175 40.706 40.800 0.135 0.000 1.045 124 D HN 0.155 nan 8.370 nan 0.000 0.495 125 F N 2.557 122.430 119.950 -0.128 0.000 2.391 125 F HA 0.522 5.049 4.527 0.001 0.000 0.359 125 F C -0.118 175.521 175.800 -0.268 0.000 1.122 125 F CA -1.549 56.113 58.000 -0.563 0.000 1.120 125 F CB 0.771 39.296 39.000 -0.792 0.000 1.142 125 F HN 0.313 nan 8.300 nan 0.000 0.483 126 A N 6.040 128.354 122.820 -0.844 0.000 2.457 126 A HA 0.575 4.895 4.320 0.001 0.000 0.298 126 A C 0.231 177.194 177.584 -1.036 0.000 1.288 126 A CA -0.062 51.573 52.037 -0.670 0.000 0.956 126 A CB -0.918 17.842 19.000 -0.400 0.000 1.135 126 A HN 1.155 nan 8.150 nan 0.000 0.535 127 A N 4.177 126.598 122.820 -0.664 0.000 2.475 127 A HA 0.505 4.825 4.320 0.001 0.000 0.293 127 A C 0.334 177.846 177.584 -0.119 0.000 1.252 127 A CA -0.149 51.688 52.037 -0.334 0.000 0.920 127 A CB -0.829 18.221 19.000 0.084 0.000 1.125 127 A HN 1.222 nan 8.150 nan 0.000 0.528 128 I N -0.508 119.882 120.570 -0.300 0.000 2.740 128 I HA 0.875 5.046 4.170 0.001 0.000 0.303 128 I C 0.290 175.952 176.117 -0.759 0.000 1.044 128 I CA -1.149 59.923 61.300 -0.381 0.000 1.064 128 I CB 2.099 39.942 38.000 -0.261 0.000 1.249 128 I HN 0.482 nan 8.210 nan 0.000 0.433 129 A N 2.672 125.003 122.820 -0.815 0.000 2.249 129 A HA 0.292 4.613 4.320 0.001 0.000 0.281 129 A C -0.505 176.900 177.584 -0.297 0.000 1.127 129 A CA -0.258 51.321 52.037 -0.764 0.000 0.833 129 A CB 0.267 18.995 19.000 -0.452 0.000 1.140 129 A HN 0.905 nan 8.150 nan 0.000 0.502 130 D N -0.958 119.339 120.400 -0.171 0.000 2.348 130 D HA 0.216 4.856 4.640 0.001 0.000 0.253 130 D C 0.684 176.987 176.300 0.006 0.000 1.161 130 D CA -0.311 53.662 54.000 -0.045 0.000 0.876 130 D CB 0.162 40.951 40.800 -0.019 0.000 1.160 130 D HN 0.359 nan 8.370 nan 0.000 0.459 131 F N 3.762 123.669 119.950 -0.071 0.000 2.063 131 F HA -0.257 4.271 4.527 0.000 0.000 0.298 131 F C 1.596 177.377 175.800 -0.032 0.000 1.109 131 F CA 1.863 59.833 58.000 -0.051 0.000 1.212 131 F CB -0.208 38.768 39.000 -0.040 0.000 0.973 131 F HN 0.468 nan 8.300 nan 0.000 0.480 132 D N 0.191 120.522 120.400 -0.115 0.000 2.116 132 D HA -0.251 4.390 4.640 0.001 0.000 0.193 132 D C 2.457 178.635 176.300 -0.203 0.000 0.998 132 D CA 1.942 55.823 54.000 -0.199 0.000 0.836 132 D CB -0.534 40.252 40.800 -0.023 0.000 0.951 132 D HN 0.369 nan 8.370 nan 0.000 0.449 133 M N 0.168 119.697 119.600 -0.117 0.000 2.108 133 M HA -0.154 4.326 4.480 0.001 0.000 0.261 133 M C 2.335 178.561 176.300 -0.123 0.000 1.066 133 M CA 0.959 56.206 55.300 -0.089 0.000 1.107 133 M CB -0.161 32.413 32.600 -0.044 0.000 1.356 133 M HN -0.079 nan 8.290 nan 0.000 0.406 134 V N -0.053 119.761 119.914 -0.166 0.000 2.295 134 V HA -0.275 3.845 4.120 0.001 0.000 0.246 134 V C 2.340 178.303 176.094 -0.219 0.000 1.049 134 V CA 2.021 64.225 62.300 -0.161 0.000 1.024 134 V CB -0.861 30.874 31.823 -0.145 0.000 0.648 134 V HN 0.472 nan 8.190 nan 0.000 0.447 135 R N 0.442 120.708 120.500 -0.390 0.000 2.081 135 R HA -0.183 4.157 4.340 0.001 0.000 0.235 135 R C 2.241 178.424 176.300 -0.194 0.000 1.131 135 R CA 1.953 57.836 56.100 -0.362 0.000 0.960 135 R CB -0.291 29.667 30.300 -0.570 0.000 0.856 135 R HN 0.538 nan 8.270 nan 0.000 0.436 136 N N 0.597 119.200 118.700 -0.162 0.000 2.104 136 N HA -0.170 4.570 4.740 0.001 0.000 0.190 136 N C 1.587 177.056 175.510 -0.069 0.000 1.024 136 N CA 1.638 54.633 53.050 -0.092 0.000 0.853 136 N CB -0.441 38.005 38.487 -0.068 0.000 1.008 136 N HN 0.348 nan 8.380 nan 0.000 0.424 137 A N 0.654 123.429 122.820 -0.075 0.000 1.930 137 A HA -0.054 4.267 4.320 0.001 0.000 0.217 137 A C 2.518 180.074 177.584 -0.048 0.000 1.175 137 A CA 1.175 53.180 52.037 -0.054 0.000 0.627 137 A CB -0.674 18.297 19.000 -0.049 0.000 0.815 137 A HN 0.111 nan 8.150 nan 0.000 0.443 138 V N 0.598 120.476 119.914 -0.061 0.000 2.358 138 V HA -0.217 3.903 4.120 0.001 0.000 0.246 138 V C 2.132 178.206 176.094 -0.034 0.000 1.047 138 V CA 2.276 64.549 62.300 -0.046 0.000 1.035 138 V CB -0.769 31.021 31.823 -0.054 0.000 0.658 138 V HN 0.493 nan 8.190 nan 0.000 0.452 139 D N 0.572 120.947 120.400 -0.041 0.000 2.097 139 D HA -0.086 4.554 4.640 0.001 0.000 0.197 139 D C 2.251 178.543 176.300 -0.013 0.000 0.984 139 D CA 1.592 55.577 54.000 -0.025 0.000 0.826 139 D CB -0.479 40.304 40.800 -0.029 0.000 0.973 139 D HN 0.406 nan 8.370 nan 0.000 0.460 140 A N 1.135 123.946 122.820 -0.016 0.000 1.908 140 A HA -0.121 4.199 4.320 0.001 0.000 0.218 140 A C 2.309 179.893 177.584 0.001 0.000 1.181 140 A CA 2.462 54.498 52.037 -0.003 0.000 0.627 140 A CB -0.797 18.197 19.000 -0.010 0.000 0.818 140 A HN 0.247 nan 8.150 nan 0.000 0.445 141 A N -0.460 122.355 122.820 -0.008 0.000 1.902 141 A HA -0.158 4.162 4.320 0.001 0.000 0.217 141 A C 2.152 179.737 177.584 0.002 0.000 1.181 141 A CA 1.959 53.993 52.037 -0.005 0.000 0.623 141 A CB -0.448 18.544 19.000 -0.012 0.000 0.818 141 A HN 0.553 nan 8.150 nan 0.000 0.443 142 K N -0.286 120.113 120.400 -0.000 0.000 2.057 142 K HA -0.072 4.248 4.320 0.001 0.000 0.207 142 K C 2.065 178.671 176.600 0.009 0.000 1.049 142 K CA 1.148 57.437 56.287 0.004 0.000 0.931 142 K CB -0.315 32.186 32.500 0.001 0.000 0.714 142 K HN 0.361 nan 8.250 nan 0.000 0.440 143 A N 0.829 123.655 122.820 0.011 0.000 2.070 143 A HA -0.082 4.239 4.320 0.001 0.000 0.220 143 A C 1.823 179.421 177.584 0.024 0.000 1.159 143 A CA 1.095 53.142 52.037 0.018 0.000 0.656 143 A CB -0.282 18.731 19.000 0.021 0.000 0.800 143 A HN 0.339 nan 8.150 nan 0.000 0.453 144 L N -1.923 119.315 121.223 0.024 0.000 2.585 144 L HA 0.239 4.580 4.340 0.001 0.000 0.226 144 L C 1.701 178.586 176.870 0.025 0.000 1.113 144 L CA 0.491 55.350 54.840 0.032 0.000 0.876 144 L CB 0.050 42.131 42.059 0.037 0.000 1.072 144 L HN 0.536 nan 8.230 nan 0.000 0.468 145 G N 1.064 109.875 108.800 0.018 0.000 2.184 145 G HA2 -0.293 3.667 3.960 0.001 0.000 0.264 145 G HA3 -0.293 3.667 3.960 0.001 0.000 0.264 145 G C 0.322 175.230 174.900 0.013 0.000 0.975 145 G CA 0.055 45.164 45.100 0.015 0.000 0.642 145 G HN 0.300 nan 8.290 nan 0.000 0.536 146 I N 1.212 121.789 120.570 0.012 0.000 2.519 146 I HA 0.293 4.464 4.170 0.001 0.000 0.287 146 I C -0.025 176.092 176.117 0.001 0.000 1.047 146 I CA -0.751 60.552 61.300 0.006 0.000 1.381 146 I CB 0.696 38.699 38.000 0.005 0.000 1.417 146 I HN -0.076 nan 8.210 nan 0.000 0.540 147 D N 4.611 125.010 120.400 -0.002 0.000 2.264 147 D HA 0.610 5.250 4.640 0.001 0.000 0.249 147 D C -0.429 175.865 176.300 -0.010 0.000 1.070 147 D CA 0.020 54.018 54.000 -0.003 0.000 0.912 147 D CB 1.770 42.570 40.800 -0.001 0.000 1.193 147 D HN 0.641 nan 8.370 nan 0.000 0.427 148 A N 2.266 125.081 122.820 -0.009 0.000 2.480 148 A HA 0.422 4.742 4.320 0.001 0.000 0.289 148 A C -0.536 177.043 177.584 -0.007 0.000 1.044 148 A CA -0.817 51.211 52.037 -0.014 0.000 0.761 148 A CB 1.109 20.099 19.000 -0.018 0.000 1.289 148 A HN 0.416 nan 8.150 nan 0.000 0.401 149 R N 1.171 121.667 120.500 -0.008 0.000 2.357 149 R HA 0.554 4.894 4.340 0.001 0.000 0.296 149 R C -0.786 175.516 176.300 0.003 0.000 1.052 149 R CA -0.528 55.572 56.100 0.001 0.000 0.988 149 R CB 1.676 31.975 30.300 -0.002 0.000 1.025 149 R HN 0.411 nan 8.270 nan 0.000 0.469 150 V N 2.443 122.364 119.914 0.012 0.000 2.398 150 V HA 0.693 4.813 4.120 0.001 0.000 0.286 150 V C 0.643 176.754 176.094 0.028 0.000 1.026 150 V CA -0.119 62.192 62.300 0.017 0.000 0.868 150 V CB 1.291 33.124 31.823 0.016 0.000 0.982 150 V HN 1.091 nan 8.190 nan 0.000 0.443 151 G N 4.141 112.961 108.800 0.034 0.000 2.450 151 G HA2 0.206 4.166 3.960 0.001 0.000 0.273 151 G HA3 0.206 4.166 3.960 0.001 0.000 0.273 151 G C -1.379 173.554 174.900 0.055 0.000 1.221 151 G CA -0.648 44.477 45.100 0.043 0.000 0.900 151 G HN 0.442 nan 8.290 nan 0.000 0.483 152 N N 0.132 118.869 118.700 0.062 0.000 2.498 152 N HA 0.687 5.427 4.740 0.001 0.000 0.287 152 N C -0.417 175.144 175.510 0.084 0.000 1.097 152 N CA -0.170 52.927 53.050 0.078 0.000 0.973 152 N CB 1.321 39.862 38.487 0.090 0.000 1.153 152 N HN 0.404 nan 8.380 nan 0.000 0.472 153 L N 1.004 122.280 121.223 0.089 0.000 2.286 153 L HA 0.578 4.918 4.340 0.001 0.000 0.265 153 L C -0.797 176.155 176.870 0.136 0.000 1.012 153 L CA -0.991 53.902 54.840 0.088 0.000 0.818 153 L CB 1.483 43.566 42.059 0.040 0.000 1.337 153 L HN 0.392 nan 8.230 nan 0.000 0.438 154 F N 0.126 120.074 119.950 -0.004 0.000 2.499 154 F HA 0.411 4.938 4.527 0.001 0.000 0.333 154 F C -0.460 175.331 175.800 -0.015 0.000 1.138 154 F CA -0.387 57.610 58.000 -0.005 0.000 0.945 154 F CB 1.670 40.676 39.000 0.010 0.000 1.181 154 F HN 0.230 nan 8.300 nan 0.000 0.435 155 S N 5.514 120.929 115.700 -0.475 0.000 2.404 155 S HA 0.708 5.178 4.470 0.001 0.000 0.309 155 S C -0.003 174.367 174.600 -0.383 0.000 1.076 155 S CA -0.555 57.465 58.200 -0.300 0.000 1.095 155 S CB 0.737 63.778 63.200 -0.264 0.000 0.972 155 S HN 0.793 nan 8.310 nan 0.000 0.484 156 A N 2.334 125.128 122.820 -0.043 0.000 2.304 156 A HA 0.501 4.821 4.320 0.001 0.000 0.301 156 A C 0.530 178.144 177.584 0.050 0.000 1.132 156 A CA -0.586 51.510 52.037 0.098 0.000 0.819 156 A CB 0.399 19.568 19.000 0.282 0.000 1.094 156 A HN 0.627 nan 8.150 nan 0.000 0.492 157 D N 0.360 120.791 120.400 0.051 0.000 2.240 157 D HA 0.113 4.753 4.640 0.001 0.000 0.206 157 D C 0.015 176.368 176.300 0.089 0.000 0.963 157 D CA 1.136 55.164 54.000 0.047 0.000 0.863 157 D CB 0.090 40.907 40.800 0.030 0.000 0.973 157 D HN 0.457 nan 8.370 nan 0.000 0.501 158 L N 1.023 122.311 121.223 0.109 0.000 2.294 158 L HA 0.247 4.588 4.340 0.001 0.000 0.283 158 L C 0.548 177.511 176.870 0.155 0.000 1.015 158 L CA -0.698 54.228 54.840 0.144 0.000 0.831 158 L CB 1.753 43.888 42.059 0.127 0.000 1.217 158 L HN -0.123 nan 8.230 nan 0.000 0.420 159 F N 3.453 123.394 119.950 -0.015 0.000 2.293 159 F HA -0.091 4.436 4.527 0.001 0.000 0.300 159 F C 0.414 176.042 175.800 -0.288 0.000 1.086 159 F CA 0.954 58.855 58.000 -0.165 0.000 1.375 159 F CB 0.170 39.001 39.000 -0.282 0.000 1.045 159 F HN 0.276 nan 8.300 nan 0.000 0.516 160 Y N 0.775 121.252 120.300 0.295 0.000 2.944 160 Y HA 0.304 4.855 4.550 0.001 0.000 0.335 160 Y C 0.385 176.351 175.900 0.111 0.000 1.075 160 Y CA -0.911 57.304 58.100 0.190 0.000 1.240 160 Y CB 0.311 38.897 38.460 0.210 0.000 1.167 160 Y HN -0.207 nan 8.280 nan 0.000 0.555 161 S N 4.040 119.832 115.700 0.154 0.000 2.548 161 S HA 0.208 4.678 4.470 0.001 0.000 0.277 161 S C -0.972 173.670 174.600 0.070 0.000 1.315 161 S CA -1.153 57.089 58.200 0.069 0.000 1.050 161 S CB 0.667 63.821 63.200 -0.077 0.000 0.918 161 S HN 0.527 nan 8.310 nan 0.000 0.497 162 P HA 0.155 nan 4.420 nan 0.000 0.249 162 P C -0.498 176.806 177.300 0.008 0.000 1.229 162 P CA 0.301 63.426 63.100 0.042 0.000 0.788 162 P CB -0.020 31.703 31.700 0.039 0.000 1.072 163 D N 0.086 120.461 120.400 -0.042 0.000 2.438 163 D HA 0.328 4.969 4.640 0.001 0.000 0.257 163 D C 1.337 177.532 176.300 -0.174 0.000 1.148 163 D CA -0.663 53.285 54.000 -0.085 0.000 0.902 163 D CB 0.363 41.102 40.800 -0.101 0.000 1.062 163 D HN -0.078 nan 8.370 nan 0.000 0.518 164 G N 2.339 111.104 108.800 -0.059 0.000 2.572 164 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 164 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 164 G C 1.203 176.102 174.900 -0.001 0.000 1.133 164 G CA 0.038 45.151 45.100 0.022 0.000 0.791 164 G HN 0.451 nan 8.290 nan 0.000 0.538 165 E N 0.532 120.708 120.200 -0.039 0.000 2.153 165 E HA -0.156 4.195 4.350 0.001 0.000 0.194 165 E C 2.248 178.801 176.600 -0.078 0.000 0.988 165 E CA 0.852 57.238 56.400 -0.023 0.000 0.811 165 E CB -0.193 29.494 29.700 -0.021 0.000 0.746 165 E HN 0.365 nan 8.360 nan 0.000 0.466 166 M N -0.453 119.019 119.600 -0.213 0.000 2.346 166 M HA -0.089 4.391 4.480 0.001 0.000 0.263 166 M C 1.611 177.729 176.300 -0.304 0.000 1.064 166 M CA 1.139 56.265 55.300 -0.291 0.000 1.083 166 M CB -0.564 31.785 32.600 -0.417 0.000 1.399 166 M HN 0.083 nan 8.290 nan 0.000 0.435 167 F N -0.207 119.666 119.950 -0.129 0.000 2.293 167 F HA -0.199 4.328 4.527 0.001 0.000 0.300 167 F C 1.797 177.547 175.800 -0.083 0.000 1.086 167 F CA 0.572 58.493 58.000 -0.132 0.000 1.375 167 F CB -0.370 38.575 39.000 -0.091 0.000 1.045 167 F HN 0.182 nan 8.300 nan 0.000 0.516 168 D N -0.157 120.309 120.400 0.110 0.000 2.149 168 D HA -0.106 4.534 4.640 0.001 0.000 0.201 168 D C 2.416 178.753 176.300 0.061 0.000 0.972 168 D CA 0.967 55.011 54.000 0.074 0.000 0.835 168 D CB -0.473 40.360 40.800 0.055 0.000 0.966 168 D HN 0.087 nan 8.370 nan 0.000 0.476 169 V N 0.813 120.753 119.914 0.042 0.000 2.453 169 V HA -0.187 3.934 4.120 0.001 0.000 0.247 169 V C 2.444 178.622 176.094 0.141 0.000 1.048 169 V CA 1.149 63.510 62.300 0.101 0.000 1.049 169 V CB -0.367 31.474 31.823 0.030 0.000 0.672 169 V HN 0.176 nan 8.190 nan 0.000 0.457 170 M N -0.316 119.292 119.600 0.013 0.000 2.077 170 M HA -0.201 4.279 4.480 0.001 0.000 0.261 170 M C 2.334 178.679 176.300 0.075 0.000 1.070 170 M CA 2.096 57.400 55.300 0.007 0.000 1.125 170 M CB -0.516 32.018 32.600 -0.109 0.000 1.339 170 M HN 0.361 nan 8.290 nan 0.000 0.409 171 E N 0.842 121.077 120.200 0.058 0.000 2.070 171 E HA -0.303 4.047 4.350 0.001 0.000 0.197 171 E C 1.907 178.526 176.600 0.032 0.000 1.004 171 E CA 1.777 58.203 56.400 0.044 0.000 0.805 171 E CB 0.024 29.752 29.700 0.046 0.000 0.744 171 E HN 0.172 nan 8.360 nan 0.000 0.451 172 K N -0.061 120.350 120.400 0.017 0.000 2.113 172 K HA -0.189 4.131 4.320 0.001 0.000 0.208 172 K C 1.046 177.479 176.600 -0.279 0.000 1.047 172 K CA 1.548 57.767 56.287 -0.113 0.000 0.928 172 K CB -0.401 32.028 32.500 -0.117 0.000 0.716 172 K HN 0.252 nan 8.250 nan 0.000 0.446 173 Y N -0.047 120.266 120.300 0.021 0.000 2.583 173 Y HA 0.260 4.811 4.550 0.001 0.000 0.294 173 Y C 1.038 176.958 175.900 0.033 0.000 1.170 173 Y CA 0.157 58.273 58.100 0.027 0.000 1.265 173 Y CB 0.374 38.850 38.460 0.028 0.000 1.119 173 Y HN 0.307 nan 8.280 nan 0.000 0.522 174 G N 0.723 109.568 108.800 0.075 0.000 2.225 174 G HA2 -0.325 3.636 3.960 0.001 0.000 0.267 174 G HA3 -0.325 3.636 3.960 0.001 0.000 0.267 174 G C -0.104 174.835 174.900 0.065 0.000 1.024 174 G CA -0.152 44.988 45.100 0.067 0.000 0.784 174 G HN 0.201 nan 8.290 nan 0.000 0.507 175 I N 0.143 120.759 120.570 0.077 0.000 2.587 175 I HA 0.130 4.300 4.170 0.001 0.000 0.284 175 I C 1.681 177.806 176.117 0.013 0.000 1.134 175 I CA -0.573 60.770 61.300 0.072 0.000 1.410 175 I CB 1.017 39.074 38.000 0.095 0.000 1.392 175 I HN 0.032 nan 8.210 nan 0.000 0.545 176 L N 5.736 126.965 121.223 0.010 0.000 2.095 176 L HA 0.231 4.571 4.340 0.001 0.000 0.204 176 L C 1.121 177.959 176.870 -0.052 0.000 1.080 176 L CA 0.842 55.661 54.840 -0.035 0.000 0.759 176 L CB -0.995 41.055 42.059 -0.016 0.000 0.914 176 L HN 0.745 nan 8.230 nan 0.000 0.439 177 G N -2.008 106.786 108.800 -0.010 0.000 2.733 177 G HA2 0.534 4.494 3.960 0.001 0.000 0.297 177 G HA3 0.534 4.494 3.960 0.001 0.000 0.297 177 G C -1.924 173.001 174.900 0.042 0.000 1.422 177 G CA -0.384 44.703 45.100 -0.023 0.000 0.942 177 G HN -0.258 nan 8.290 nan 0.000 0.510 178 V N 1.742 121.675 119.914 0.032 0.000 2.347 178 V HA 0.580 4.700 4.120 0.001 0.000 0.280 178 V C 0.067 176.209 176.094 0.081 0.000 1.021 178 V CA -0.344 62.024 62.300 0.115 0.000 0.847 178 V CB 0.579 32.472 31.823 0.115 0.000 0.990 178 V HN 1.039 nan 8.190 nan 0.000 0.444 179 E N 4.498 124.757 120.200 0.099 0.000 2.419 179 E HA 0.665 5.015 4.350 0.001 0.000 0.222 179 E C -0.390 176.253 176.600 0.072 0.000 0.826 179 E CA -0.844 55.602 56.400 0.077 0.000 0.903 179 E CB 1.310 31.039 29.700 0.048 0.000 1.838 179 E HN 0.295 nan 8.360 nan 0.000 0.403 180 M N -0.570 119.059 119.600 0.048 0.000 2.621 180 M HA 0.349 4.830 4.480 0.001 0.000 0.421 180 M C -0.456 175.818 176.300 -0.043 0.000 1.180 180 M CA 0.187 55.500 55.300 0.022 0.000 0.875 180 M CB 0.834 33.482 32.600 0.080 0.000 1.572 180 M HN 0.452 nan 8.290 nan 0.000 0.541 181 E N 0.131 120.275 120.200 -0.093 0.000 2.684 181 E HA 0.340 4.690 4.350 0.001 0.000 0.204 181 E C 1.816 178.258 176.600 -0.263 0.000 0.900 181 E CA 0.748 57.040 56.400 -0.181 0.000 1.481 181 E CB -0.115 29.434 29.700 -0.251 0.000 1.468 181 E HN 0.265 nan 8.360 nan 0.000 0.778 182 A N 1.861 124.500 122.820 -0.302 0.000 1.906 182 A HA -0.339 3.982 4.320 0.001 0.000 0.222 182 A C 2.384 179.561 177.584 -0.678 0.000 1.282 182 A CA 3.083 54.779 52.037 -0.569 0.000 0.675 182 A CB -1.320 17.398 19.000 -0.469 0.000 0.838 182 A HN 0.317 nan 8.150 nan 0.000 0.469 183 A N -1.344 121.254 122.820 -0.370 0.000 2.024 183 A HA 0.124 4.444 4.320 0.001 0.000 0.220 183 A C 2.373 179.900 177.584 -0.095 0.000 1.164 183 A CA 2.126 54.050 52.037 -0.187 0.000 0.643 183 A CB -1.246 17.662 19.000 -0.154 0.000 0.806 183 A HN 0.950 nan 8.150 nan 0.000 0.451 184 G N -0.183 108.530 108.800 -0.144 0.000 2.396 184 G HA2 -0.060 3.901 3.960 0.001 0.000 0.214 184 G HA3 -0.060 3.901 3.960 0.001 0.000 0.214 184 G C 1.501 176.367 174.900 -0.056 0.000 1.166 184 G CA 0.889 45.940 45.100 -0.082 0.000 0.793 184 G HN 0.463 nan 8.290 nan 0.000 0.533 185 I N -0.415 120.072 120.570 -0.138 0.000 2.226 185 I HA -0.195 3.976 4.170 0.001 0.000 0.245 185 I C 2.467 178.666 176.117 0.137 0.000 1.100 185 I CA 1.099 62.363 61.300 -0.060 0.000 1.374 185 I CB -0.352 37.561 38.000 -0.145 0.000 1.057 185 I HN 0.222 nan 8.210 nan 0.000 0.413 186 Y N 0.656 120.979 120.300 0.039 0.000 2.224 186 Y HA -0.171 4.379 4.550 0.001 0.000 0.289 186 Y C 2.713 178.707 175.900 0.157 0.000 1.146 186 Y CA 0.351 58.503 58.100 0.086 0.000 1.182 186 Y CB -0.590 37.909 38.460 0.064 0.000 0.983 186 Y HN 0.213 nan 8.280 nan 0.000 0.524 187 G N -0.260 108.715 108.800 0.292 0.000 2.402 187 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 187 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 187 G C 1.686 176.643 174.900 0.095 0.000 1.162 187 G CA 1.051 46.249 45.100 0.163 0.000 0.777 187 G HN 0.228 nan 8.290 nan 0.000 0.539 188 V N 1.530 121.528 119.914 0.139 0.000 2.358 188 V HA -0.105 4.015 4.120 0.001 0.000 0.246 188 V C 3.335 179.579 176.094 0.250 0.000 1.047 188 V CA 1.947 64.379 62.300 0.220 0.000 1.035 188 V CB -0.758 31.155 31.823 0.150 0.000 0.658 188 V HN 0.468 nan 8.190 nan 0.000 0.452 189 A N -0.010 122.927 122.820 0.196 0.000 1.908 189 A HA -0.178 4.143 4.320 0.001 0.000 0.218 189 A C 2.381 180.052 177.584 0.145 0.000 1.181 189 A CA 2.300 54.442 52.037 0.175 0.000 0.627 189 A CB -0.729 18.373 19.000 0.170 0.000 0.818 189 A HN 0.586 nan 8.150 nan 0.000 0.445 190 A N -0.771 122.125 122.820 0.126 0.000 1.929 190 A HA -0.086 4.235 4.320 0.001 0.000 0.216 190 A C 2.024 179.588 177.584 -0.034 0.000 1.176 190 A CA 1.588 53.662 52.037 0.063 0.000 0.628 190 A CB -0.418 18.638 19.000 0.094 0.000 0.816 190 A HN 0.670 nan 8.150 nan 0.000 0.444 191 E N -1.211 118.944 120.200 -0.075 0.000 2.072 191 E HA -0.118 4.232 4.350 0.001 0.000 0.191 191 E C 0.721 177.068 176.600 -0.421 0.000 0.985 191 E CA 1.025 57.259 56.400 -0.277 0.000 0.801 191 E CB -0.107 29.382 29.700 -0.352 0.000 0.750 191 E HN 0.618 nan 8.360 nan 0.000 0.452 192 F N -0.272 119.673 119.950 -0.008 0.000 2.641 192 F HA 0.337 4.864 4.527 0.001 0.000 0.302 192 F C 0.920 176.726 175.800 0.011 0.000 1.098 192 F CA 0.359 58.360 58.000 0.001 0.000 1.318 192 F CB 1.213 40.214 39.000 0.003 0.000 1.035 192 F HN 0.096 nan 8.300 nan 0.000 0.551 193 G N 1.350 110.220 108.800 0.117 0.000 2.353 193 G HA2 0.037 3.997 3.960 0.001 0.000 0.294 193 G HA3 0.037 3.997 3.960 0.001 0.000 0.294 193 G C -0.039 174.920 174.900 0.098 0.000 1.077 193 G CA 0.062 45.216 45.100 0.089 0.000 1.098 193 G HN 0.727 nan 8.290 nan 0.000 0.511 194 A N -0.388 122.495 122.820 0.105 0.000 2.486 194 A HA 1.030 5.351 4.320 0.001 0.000 0.277 194 A C -0.262 177.368 177.584 0.077 0.000 1.282 194 A CA -0.621 51.470 52.037 0.089 0.000 0.784 194 A CB 1.228 20.285 19.000 0.095 0.000 1.350 194 A HN 0.698 nan 8.150 nan 0.000 0.454 195 K N -0.695 119.745 120.400 0.067 0.000 2.371 195 K HA 0.794 5.114 4.320 0.001 0.000 0.251 195 K C -0.700 175.940 176.600 0.067 0.000 0.934 195 K CA -0.045 56.274 56.287 0.053 0.000 0.798 195 K CB 2.284 34.807 32.500 0.037 0.000 1.204 195 K HN 1.066 nan 8.250 nan 0.000 0.427 196 A N 1.805 124.665 122.820 0.067 0.000 2.556 196 A HA 0.889 5.210 4.320 0.001 0.000 0.294 196 A C -1.945 175.720 177.584 0.134 0.000 1.091 196 A CA -0.741 51.380 52.037 0.139 0.000 0.704 196 A CB 1.424 20.590 19.000 0.277 0.000 1.300 196 A HN 0.568 nan 8.150 nan 0.000 0.406 197 L N -0.006 121.348 121.223 0.218 0.000 2.505 197 L HA 0.751 5.091 4.340 0.001 0.000 0.259 197 L C -0.980 176.025 176.870 0.224 0.000 0.952 197 L CA 0.274 55.240 54.840 0.211 0.000 0.840 197 L CB 2.416 44.517 42.059 0.071 0.000 1.358 197 L HN 0.657 nan 8.230 nan 0.000 0.409 198 T N 5.679 120.380 114.554 0.246 0.000 2.792 198 T HA 0.688 5.039 4.350 0.001 0.000 0.280 198 T C -0.447 174.299 174.700 0.075 0.000 0.990 198 T CA -0.119 62.048 62.100 0.112 0.000 0.960 198 T CB 0.753 69.629 68.868 0.013 0.000 0.939 198 T HN 0.433 nan 8.240 nan 0.000 0.439 199 I N 2.369 122.963 120.570 0.040 0.000 2.433 199 I HA 0.542 4.713 4.170 0.001 0.000 0.292 199 I C -0.348 175.767 176.117 -0.003 0.000 1.001 199 I CA -0.700 60.606 61.300 0.011 0.000 1.119 199 I CB 1.582 39.578 38.000 -0.008 0.000 1.289 199 I HN 0.546 nan 8.210 nan 0.000 0.438 200 C N 3.090 122.374 119.300 -0.027 0.000 2.802 200 C HA 0.599 5.059 4.460 0.001 0.000 0.307 200 C C 0.164 175.085 174.990 -0.115 0.000 1.222 200 C CA -0.380 58.607 59.018 -0.051 0.000 1.580 200 C CB 2.321 30.045 27.740 -0.027 0.000 2.119 200 C HN 0.680 nan 8.230 nan 0.000 0.479 201 T N 1.853 116.291 114.554 -0.194 0.000 2.770 201 T HA 0.310 4.660 4.350 0.001 0.000 0.283 201 T C -0.177 174.398 174.700 -0.209 0.000 0.988 201 T CA -0.203 61.721 62.100 -0.294 0.000 0.957 201 T CB 0.943 69.409 68.868 -0.671 0.000 0.930 201 T HN 0.456 nan 8.240 nan 0.000 0.443 202 V N 4.760 124.585 119.914 -0.149 0.000 2.416 202 V HA 0.006 4.127 4.120 0.001 0.000 0.260 202 V C 1.654 177.696 176.094 -0.087 0.000 1.018 202 V CA 0.367 62.602 62.300 -0.108 0.000 1.120 202 V CB -0.466 31.299 31.823 -0.096 0.000 1.081 202 V HN 1.110 nan 8.190 nan 0.000 0.474 203 S N 2.017 117.684 115.700 -0.055 0.000 2.562 203 S HA 0.059 4.530 4.470 0.001 0.000 0.221 203 S C 0.452 175.069 174.600 0.028 0.000 0.975 203 S CA 0.242 58.445 58.200 0.005 0.000 0.918 203 S CB -0.136 63.111 63.200 0.079 0.000 0.772 203 S HN 0.911 nan 8.310 nan 0.000 0.531 204 D N -1.185 119.214 120.400 -0.001 0.000 2.738 204 D HA 0.145 4.786 4.640 0.001 0.000 0.308 204 D C -1.775 174.511 176.300 -0.024 0.000 1.311 204 D CA -0.575 53.438 54.000 0.021 0.000 0.799 204 D CB 0.425 41.244 40.800 0.032 0.000 1.332 204 D HN 0.103 nan 8.370 nan 0.000 0.441 205 H N 0.701 119.749 119.070 -0.036 0.000 2.658 205 H HA 0.248 4.804 4.556 0.001 0.000 0.337 205 H C 1.067 176.346 175.328 -0.082 0.000 1.009 205 H CA -0.547 55.458 56.048 -0.071 0.000 1.231 205 H CB 1.472 31.196 29.762 -0.064 0.000 1.508 205 H HN 0.293 nan 8.280 nan 0.000 0.517 206 I N 2.734 123.200 120.570 -0.173 0.000 2.194 206 I HA -0.279 3.891 4.170 0.001 0.000 0.246 206 I C 2.275 178.349 176.117 -0.072 0.000 1.093 206 I CA 1.124 62.254 61.300 -0.284 0.000 1.355 206 I CB -0.487 37.059 38.000 -0.756 0.000 1.046 206 I HN 0.480 nan 8.210 nan 0.000 0.413 207 R N 0.944 121.443 120.500 -0.002 0.000 2.072 207 R HA -0.060 4.280 4.340 0.001 0.000 0.221 207 R C 2.354 178.442 176.300 -0.354 0.000 1.166 207 R CA 2.094 58.122 56.100 -0.120 0.000 0.917 207 R CB -1.760 28.517 30.300 -0.038 0.000 0.815 207 R HN 0.481 nan 8.270 nan 0.000 0.444 208 T N -1.483 112.932 114.554 -0.233 0.000 2.822 208 T HA -0.196 4.155 4.350 0.001 0.000 0.270 208 T C 0.174 174.796 174.700 -0.131 0.000 1.064 208 T CA 1.375 63.324 62.100 -0.252 0.000 1.131 208 T CB -0.615 68.110 68.868 -0.238 0.000 0.858 208 T HN 0.648 nan 8.240 nan 0.000 0.483 209 H N 1.374 120.444 119.070 0.000 0.000 2.904 209 H HA -0.079 4.477 4.556 0.001 0.000 0.333 209 H C -0.795 174.544 175.328 0.018 0.000 1.271 209 H CA 0.045 56.096 56.048 0.006 0.000 1.183 209 H CB -1.917 27.846 29.762 0.001 0.000 1.519 209 H HN 0.646 nan 8.280 nan 0.000 0.441 210 E N 1.987 122.272 120.200 0.141 0.000 2.171 210 E HA 0.263 4.613 4.350 0.001 0.000 0.271 210 E C -0.265 176.386 176.600 0.084 0.000 0.916 210 E CA -0.957 55.497 56.400 0.091 0.000 0.774 210 E CB 1.655 31.393 29.700 0.064 0.000 1.128 210 E HN 0.182 nan 8.360 nan 0.000 0.403 211 Q N 1.646 121.488 119.800 0.071 0.000 2.322 211 Q HA 0.210 4.551 4.340 0.001 0.000 0.265 211 Q C -0.380 175.657 176.000 0.062 0.000 0.985 211 Q CA -0.649 55.195 55.803 0.068 0.000 0.849 211 Q CB 1.393 30.171 28.738 0.067 0.000 1.274 211 Q HN 0.651 nan 8.270 nan 0.000 0.449 212 T N 0.804 115.399 114.554 0.069 0.000 2.867 212 T HA 0.198 4.549 4.350 0.001 0.000 0.290 212 T C 0.559 175.295 174.700 0.061 0.000 1.025 212 T CA 0.260 62.404 62.100 0.073 0.000 1.146 212 T CB -0.106 68.830 68.868 0.113 0.000 1.024 212 T HN 0.779 nan 8.240 nan 0.000 0.519 213 T N -0.836 113.750 114.554 0.052 0.000 2.637 213 T HA 0.752 5.102 4.350 0.001 0.000 0.303 213 T C 0.339 175.061 174.700 0.036 0.000 1.288 213 T CA -0.154 61.969 62.100 0.038 0.000 1.040 213 T CB 0.896 69.782 68.868 0.031 0.000 1.644 213 T HN 2.111 nan 8.240 nan 0.000 0.480 214 A N 0.494 123.330 122.820 0.026 0.000 6.082 214 A HA 0.231 4.552 4.320 0.001 0.000 0.269 214 A C 1.378 178.978 177.584 0.028 0.000 2.078 214 A CA 1.217 53.269 52.037 0.024 0.000 0.711 214 A CB -1.835 17.180 19.000 0.025 0.000 1.114 214 A HN 2.490 nan 8.150 nan 0.000 0.371 215 A N -1.630 121.208 122.820 0.030 0.000 2.379 215 A HA 0.417 4.737 4.320 0.001 0.000 0.236 215 A C 1.274 178.887 177.584 0.048 0.000 1.272 215 A CA 1.154 53.213 52.037 0.036 0.000 0.886 215 A CB -0.343 18.676 19.000 0.032 0.000 0.962 215 A HN 0.612 nan 8.150 nan 0.000 0.504 216 E N 0.496 120.724 120.200 0.047 0.000 2.208 216 E HA -0.149 4.201 4.350 0.001 0.000 0.193 216 E C 2.000 178.645 176.600 0.074 0.000 0.988 216 E CA 0.505 56.933 56.400 0.048 0.000 0.828 216 E CB -0.221 29.501 29.700 0.036 0.000 0.763 216 E HN 0.597 nan 8.360 nan 0.000 0.478 217 R N 1.834 122.398 120.500 0.107 0.000 2.062 217 R HA -0.125 4.215 4.340 0.001 0.000 0.231 217 R C 2.096 178.554 176.300 0.264 0.000 1.136 217 R CA 1.683 57.917 56.100 0.222 0.000 0.948 217 R CB -0.575 29.830 30.300 0.175 0.000 0.845 217 R HN 0.256 nan 8.270 nan 0.000 0.430 218 Q N -0.004 119.876 119.800 0.133 0.000 1.895 218 Q HA -0.163 4.178 4.340 0.001 0.000 0.217 218 Q C 1.848 177.958 176.000 0.183 0.000 1.003 218 Q CA 3.095 58.971 55.803 0.122 0.000 0.871 218 Q CB -0.364 28.423 28.738 0.081 0.000 0.941 218 Q HN 0.384 nan 8.270 nan 0.000 0.421 219 T N 0.372 115.006 114.554 0.134 0.000 2.685 219 T HA -0.199 4.152 4.350 0.001 0.000 0.268 219 T C 1.861 176.628 174.700 0.113 0.000 1.034 219 T CA 1.957 64.131 62.100 0.123 0.000 1.149 219 T CB -0.643 68.273 68.868 0.080 0.000 0.860 219 T HN 0.460 nan 8.240 nan 0.000 0.449 220 T N 1.128 115.727 114.554 0.076 0.000 2.821 220 T HA 0.016 4.366 4.350 0.001 0.000 0.267 220 T C 1.560 176.238 174.700 -0.037 0.000 1.046 220 T CA 0.854 62.949 62.100 -0.009 0.000 1.139 220 T CB -0.426 68.394 68.868 -0.080 0.000 0.871 220 T HN 0.274 nan 8.240 nan 0.000 0.454 221 F N 2.074 122.040 119.950 0.025 0.000 2.259 221 F HA 0.058 4.585 4.527 0.001 0.000 0.298 221 F C 2.286 178.124 175.800 0.064 0.000 1.088 221 F CA 0.531 58.542 58.000 0.019 0.000 1.358 221 F CB -0.281 38.709 39.000 -0.018 0.000 1.040 221 F HN 0.125 nan 8.300 nan 0.000 0.505 222 N N 0.005 118.899 118.700 0.323 0.000 2.409 222 N HA -0.121 4.620 4.740 0.001 0.000 0.179 222 N C 1.158 176.792 175.510 0.207 0.000 1.032 222 N CA 1.054 54.327 53.050 0.373 0.000 0.898 222 N CB -0.285 38.474 38.487 0.454 0.000 0.971 222 N HN 0.268 nan 8.380 nan 0.000 0.441 223 D N 1.002 121.476 120.400 0.122 0.000 2.149 223 D HA -0.080 4.560 4.640 0.001 0.000 0.201 223 D C 1.929 178.229 176.300 0.001 0.000 0.972 223 D CA 0.426 54.461 54.000 0.058 0.000 0.835 223 D CB -0.128 40.690 40.800 0.029 0.000 0.966 223 D HN 0.229 nan 8.370 nan 0.000 0.476 224 M N 0.315 119.901 119.600 -0.024 0.000 2.117 224 M HA -0.157 4.323 4.480 0.001 0.000 0.262 224 M C 1.574 177.824 176.300 -0.083 0.000 1.065 224 M CA 1.333 56.598 55.300 -0.058 0.000 1.114 224 M CB 0.120 32.673 32.600 -0.078 0.000 1.361 224 M HN -0.114 nan 8.290 nan 0.000 0.408 225 I N 0.697 121.195 120.570 -0.120 0.000 2.226 225 I HA -0.253 3.918 4.170 0.001 0.000 0.245 225 I C 2.242 178.139 176.117 -0.365 0.000 1.100 225 I CA 1.304 62.408 61.300 -0.328 0.000 1.374 225 I CB -1.589 36.007 38.000 -0.673 0.000 1.057 225 I HN 0.313 nan 8.210 nan 0.000 0.413 226 K N 0.962 121.240 120.400 -0.203 0.000 2.097 226 K HA -0.069 4.251 4.320 0.001 0.000 0.206 226 K C 2.137 178.690 176.600 -0.079 0.000 1.049 226 K CA 1.174 57.417 56.287 -0.073 0.000 0.933 226 K CB -0.480 32.074 32.500 0.090 0.000 0.717 226 K HN 0.368 nan 8.250 nan 0.000 0.442 227 I N 0.848 121.377 120.570 -0.068 0.000 2.179 227 I HA -0.269 3.902 4.170 0.001 0.000 0.242 227 I C 2.466 178.533 176.117 -0.083 0.000 1.088 227 I CA 1.169 62.436 61.300 -0.054 0.000 1.357 227 I CB -0.463 37.511 38.000 -0.043 0.000 1.051 227 I HN 0.049 nan 8.210 nan 0.000 0.409 228 A N 1.266 124.015 122.820 -0.118 0.000 1.858 228 A HA -0.180 4.140 4.320 0.001 0.000 0.216 228 A C 2.303 179.790 177.584 -0.161 0.000 1.190 228 A CA 1.507 53.471 52.037 -0.122 0.000 0.617 228 A CB -0.990 17.933 19.000 -0.128 0.000 0.827 228 A HN 0.361 nan 8.150 nan 0.000 0.443 229 L N -0.730 120.321 121.223 -0.287 0.000 2.042 229 L HA -0.239 4.102 4.340 0.001 0.000 0.210 229 L C 2.639 179.374 176.870 -0.225 0.000 1.076 229 L CA 1.891 56.471 54.840 -0.432 0.000 0.749 229 L CB -0.663 40.783 42.059 -1.022 0.000 0.893 229 L HN 0.493 nan 8.230 nan 0.000 0.432 230 E N -0.222 119.911 120.200 -0.112 0.000 2.107 230 E HA -0.168 4.182 4.350 0.001 0.000 0.191 230 E C 2.306 178.916 176.600 0.016 0.000 0.982 230 E CA 1.366 57.790 56.400 0.040 0.000 0.809 230 E CB -0.077 29.662 29.700 0.064 0.000 0.756 230 E HN 0.537 nan 8.360 nan 0.000 0.459 231 S N 0.609 116.295 115.700 -0.023 0.000 2.399 231 S HA -0.122 4.348 4.470 0.001 0.000 0.231 231 S C 2.184 176.776 174.600 -0.014 0.000 1.022 231 S CA 0.902 59.088 58.200 -0.023 0.000 0.983 231 S CB -0.450 62.726 63.200 -0.039 0.000 0.803 231 S HN 0.041 nan 8.310 nan 0.000 0.480 232 V N 2.318 122.223 119.914 -0.015 0.000 2.307 232 V HA -0.113 4.007 4.120 0.001 0.000 0.245 232 V C 2.594 178.706 176.094 0.030 0.000 1.045 232 V CA 1.815 64.117 62.300 0.003 0.000 1.024 232 V CB -0.910 30.911 31.823 -0.004 0.000 0.651 232 V HN 0.471 nan 8.190 nan 0.000 0.449 233 L N -0.873 120.383 121.223 0.056 0.000 2.042 233 L HA -0.208 4.132 4.340 0.001 0.000 0.210 233 L C 2.453 179.350 176.870 0.046 0.000 1.076 233 L CA 1.199 56.083 54.840 0.074 0.000 0.749 233 L CB -0.669 41.460 42.059 0.116 0.000 0.893 233 L HN 0.289 nan 8.230 nan 0.000 0.432 234 L N 0.123 121.365 121.223 0.032 0.000 2.083 234 L HA -0.111 4.229 4.340 0.001 0.000 0.209 234 L C 2.632 179.508 176.870 0.011 0.000 1.083 234 L CA 1.973 56.824 54.840 0.017 0.000 0.752 234 L CB -1.487 40.574 42.059 0.003 0.000 0.899 234 L HN 0.202 nan 8.230 nan 0.000 0.433 235 G N -1.032 107.773 108.800 0.008 0.000 2.422 235 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 235 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 235 G C 1.260 176.171 174.900 0.018 0.000 1.146 235 G CA 0.813 45.917 45.100 0.007 0.000 0.769 235 G HN 0.371 nan 8.290 nan 0.000 0.547 236 D N 1.032 121.448 120.400 0.026 0.000 2.144 236 D HA 0.090 4.731 4.640 0.001 0.000 0.200 236 D C 1.912 178.228 176.300 0.027 0.000 0.978 236 D CA 1.496 55.514 54.000 0.031 0.000 0.833 236 D CB -0.085 40.738 40.800 0.039 0.000 0.961 236 D HN 0.488 nan 8.370 nan 0.000 0.470 237 K N 0.000 120.415 120.400 0.025 0.000 2.780 237 K HA 0.000 4.320 4.320 0.001 0.000 0.191 237 K CA 0.000 56.300 56.287 0.022 0.000 0.838 237 K CB 0.000 32.513 32.500 0.021 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543