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 1o5k_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMFRGVGTAI VTPFKNGELD LESYERLVRY QLENGVNALI VLGTTGESPT DATA SEQUENCE VNEDEREKLV SRTLEIVDGK IPVIVGAGTN STEKTLKLVK QAEKLGANGV DATA SEQUENCE LVVTPYYNKP TQEGLYQHYK YISERTDLGI VVYNVPGRTG VNVLPETAAR DATA SEQUENCE IAADLKNVVG IXEANPDIDQ IDRTVSLTKQ ARSDFMVWSG NDDRTFYLLC DATA SEQUENCE AGGDGVISVV SNVAPKQMVE LCAEYFSGNL EKSREVHRKL RPLMKALFVE DATA SEQUENCE TNPIPVKAAL NLMGFIENEL RLPLVPASEK TVELLRNVLK ESGLL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.418 175.328 0.150 0.000 0.993 0 H CA 0.000 56.071 56.048 0.038 0.000 1.023 0 H CB 0.000 29.747 29.762 -0.024 0.000 1.292 1 M N -0.484 119.224 119.600 0.179 0.000 7.287 1 M HA -0.176 4.304 4.480 0.001 0.000 0.148 1 M C 0.086 176.472 176.300 0.143 0.000 0.483 1 M CA 2.568 57.972 55.300 0.173 0.000 1.306 1 M CB -2.039 30.697 32.600 0.227 0.000 0.469 1 M HN 0.522 nan 8.290 nan 0.000 0.259 2 F N -0.887 118.900 119.950 -0.272 0.000 2.769 2 F HA 0.754 5.281 4.527 0.001 0.000 0.313 2 F C -0.905 174.860 175.800 -0.057 0.000 1.146 2 F CA -1.308 56.555 58.000 -0.227 0.000 0.934 2 F CB 1.100 40.025 39.000 -0.126 0.000 1.283 2 F HN 0.211 nan 8.300 nan 0.000 0.443 3 R N 1.399 121.923 120.500 0.040 0.000 2.778 3 R HA 0.801 5.142 4.340 0.001 0.000 0.277 3 R C 0.183 176.749 176.300 0.444 0.000 0.977 3 R CA -0.515 55.659 56.100 0.123 0.000 0.950 3 R CB 1.708 31.941 30.300 -0.112 0.000 1.165 3 R HN 1.420 nan 8.270 nan 0.000 0.474 4 G N 0.512 109.670 108.800 0.597 0.000 2.601 4 G HA2 -0.230 3.730 3.960 0.001 0.000 0.224 4 G HA3 -0.230 3.730 3.960 0.001 0.000 0.224 4 G C -1.188 173.993 174.900 0.469 0.000 1.171 4 G CA -0.525 44.905 45.100 0.550 0.000 1.009 4 G HN 0.441 nan 8.290 nan 0.000 0.589 5 V N 1.791 121.866 119.914 0.270 0.000 2.435 5 V HA 0.712 4.832 4.120 0.001 0.000 0.290 5 V C 0.906 176.891 176.094 -0.183 0.000 1.030 5 V CA 0.332 62.692 62.300 0.100 0.000 0.881 5 V CB 1.115 32.945 31.823 0.012 0.000 0.983 5 V HN 1.710 nan 8.190 nan 0.000 0.445 6 G N 2.040 110.658 108.800 -0.303 0.000 2.487 6 G HA2 0.526 4.486 3.960 0.001 0.000 0.314 6 G HA3 0.526 4.486 3.960 0.001 0.000 0.314 6 G C -0.382 174.320 174.900 -0.330 0.000 1.267 6 G CA -0.357 44.343 45.100 -0.666 0.000 0.937 6 G HN 0.563 nan 8.290 nan 0.000 0.481 7 T N 1.853 116.232 114.554 -0.292 0.000 2.749 7 T HA 0.457 4.808 4.350 0.001 0.000 0.295 7 T C 0.716 175.317 174.700 -0.165 0.000 0.936 7 T CA 0.047 62.035 62.100 -0.188 0.000 1.060 7 T CB 1.300 70.061 68.868 -0.177 0.000 0.904 7 T HN 0.750 nan 8.240 nan 0.000 0.500 8 A N 5.090 127.839 122.820 -0.119 0.000 2.671 8 A HA 0.403 4.724 4.320 0.001 0.000 0.306 8 A C 0.322 177.870 177.584 -0.059 0.000 1.473 8 A CA -0.442 51.542 52.037 -0.089 0.000 1.155 8 A CB -0.642 18.318 19.000 -0.067 0.000 1.123 8 A HN 0.937 nan 8.150 nan 0.000 0.545 9 I N 3.743 124.283 120.570 -0.049 0.000 2.519 9 I HA 0.303 4.474 4.170 0.001 0.000 0.287 9 I C 0.687 176.805 176.117 0.003 0.000 1.047 9 I CA -0.472 60.814 61.300 -0.023 0.000 1.381 9 I CB 1.317 39.322 38.000 0.008 0.000 1.417 9 I HN 0.570 nan 8.210 nan 0.000 0.540 10 V N 3.555 123.459 119.914 -0.017 0.000 3.319 10 V HA 0.307 4.427 4.120 0.001 0.000 0.303 10 V C 0.112 176.171 176.094 -0.059 0.000 1.094 10 V CA -0.233 62.035 62.300 -0.053 0.000 1.106 10 V CB 0.852 32.627 31.823 -0.082 0.000 1.099 10 V HN 0.785 nan 8.190 nan 0.000 0.476 11 T N 4.054 118.471 114.554 -0.229 0.000 2.874 11 T HA 0.472 4.823 4.350 0.001 0.000 0.321 11 T C -2.644 171.620 174.700 -0.727 0.000 1.075 11 T CA -0.823 61.019 62.100 -0.430 0.000 0.966 11 T CB 1.039 69.634 68.868 -0.456 0.000 1.001 11 T HN 0.720 nan 8.240 nan 0.000 0.476 12 P HA 0.364 nan 4.420 nan 0.000 0.271 12 P C -0.874 176.158 177.300 -0.446 0.000 1.216 12 P CA -0.211 62.673 63.100 -0.359 0.000 0.771 12 P CB 0.341 31.998 31.700 -0.072 0.000 0.864 13 F N 1.608 121.564 119.950 0.009 0.000 2.561 13 F HA 0.614 5.142 4.527 0.001 0.000 0.321 13 F C 0.650 176.454 175.800 0.007 0.000 1.065 13 F CA -0.855 57.144 58.000 -0.001 0.000 0.934 13 F CB 2.588 41.583 39.000 -0.008 0.000 1.215 13 F HN 0.061 nan 8.300 nan 0.000 0.471 14 K N 1.748 122.277 120.400 0.214 0.000 2.581 14 K HA 0.285 4.606 4.320 0.001 0.000 0.249 14 K C -0.830 175.820 176.600 0.083 0.000 0.966 14 K CA -0.594 55.763 56.287 0.116 0.000 0.811 14 K CB 0.859 33.406 32.500 0.078 0.000 1.223 14 K HN 0.696 nan 8.250 nan 0.000 0.438 15 N N 2.947 121.680 118.700 0.055 0.000 2.714 15 N HA -0.223 4.517 4.740 0.001 0.000 0.252 15 N C 0.519 176.033 175.510 0.006 0.000 1.014 15 N CA 1.756 54.821 53.050 0.024 0.000 0.735 15 N CB -1.181 37.318 38.487 0.019 0.000 0.924 15 N HN 1.123 nan 8.380 nan 0.000 0.540 16 G N -1.914 106.881 108.800 -0.009 0.000 2.176 16 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 16 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 16 G C -0.120 174.732 174.900 -0.081 0.000 0.979 16 G CA 0.776 45.828 45.100 -0.080 0.000 0.641 16 G HN 0.487 nan 8.290 nan 0.000 0.530 17 E N -0.484 119.728 120.200 0.020 0.000 2.339 17 E HA 0.599 4.949 4.350 0.001 0.000 0.262 17 E C 0.728 177.452 176.600 0.208 0.000 0.934 17 E CA -1.058 55.379 56.400 0.063 0.000 0.802 17 E CB 0.972 30.698 29.700 0.043 0.000 1.275 17 E HN 0.224 nan 8.360 nan 0.000 0.427 18 L N 1.364 122.710 121.223 0.205 0.000 2.543 18 L HA -0.051 4.289 4.340 0.001 0.000 0.285 18 L C 0.513 177.446 176.870 0.106 0.000 1.236 18 L CA 0.496 55.448 54.840 0.186 0.000 0.871 18 L CB -0.036 42.064 42.059 0.069 0.000 1.121 18 L HN 0.403 nan 8.230 nan 0.000 0.501 19 D N 3.587 124.026 120.400 0.065 0.000 2.479 19 D HA 0.224 4.864 4.640 0.001 0.000 0.247 19 D C 0.739 177.077 176.300 0.064 0.000 1.119 19 D CA -0.254 53.782 54.000 0.060 0.000 0.922 19 D CB 0.735 41.572 40.800 0.061 0.000 1.014 19 D HN 0.371 nan 8.370 nan 0.000 0.510 20 L N 1.917 123.178 121.223 0.065 0.000 2.313 20 L HA 0.025 4.366 4.340 0.001 0.000 0.214 20 L C 2.162 179.110 176.870 0.131 0.000 1.119 20 L CA 0.538 55.442 54.840 0.107 0.000 0.809 20 L CB -0.004 42.098 42.059 0.071 0.000 0.933 20 L HN 0.408 nan 8.230 nan 0.000 0.449 21 E N 0.292 120.543 120.200 0.086 0.000 2.028 21 E HA -0.185 4.165 4.350 0.001 0.000 0.191 21 E C 2.198 178.846 176.600 0.079 0.000 0.988 21 E CA 1.609 58.051 56.400 0.069 0.000 0.799 21 E CB 0.124 29.852 29.700 0.045 0.000 0.755 21 E HN 0.300 nan 8.360 nan 0.000 0.447 22 S N -0.226 115.527 115.700 0.088 0.000 2.368 22 S HA -0.177 4.294 4.470 0.001 0.000 0.225 22 S C 1.626 176.299 174.600 0.121 0.000 1.030 22 S CA 1.118 59.378 58.200 0.101 0.000 0.999 22 S CB -0.574 62.680 63.200 0.090 0.000 0.844 22 S HN 0.427 nan 8.310 nan 0.000 0.459 23 Y N 2.315 122.612 120.300 -0.005 0.000 2.151 23 Y HA -0.230 4.320 4.550 0.001 0.000 0.284 23 Y C 2.400 178.295 175.900 -0.008 0.000 1.166 23 Y CA 2.045 60.127 58.100 -0.029 0.000 1.163 23 Y CB -0.480 37.952 38.460 -0.047 0.000 0.974 23 Y HN 0.353 nan 8.280 nan 0.000 0.511 24 E N -0.301 119.893 120.200 -0.010 0.000 2.106 24 E HA -0.217 4.133 4.350 0.001 0.000 0.192 24 E C 2.470 179.030 176.600 -0.067 0.000 0.984 24 E CA 0.886 57.235 56.400 -0.085 0.000 0.806 24 E CB -0.220 29.489 29.700 0.016 0.000 0.750 24 E HN 0.421 nan 8.360 nan 0.000 0.458 25 R N -0.087 120.422 120.500 0.015 0.000 2.091 25 R HA -0.159 4.181 4.340 0.001 0.000 0.238 25 R C 2.420 178.782 176.300 0.103 0.000 1.136 25 R CA 1.333 57.491 56.100 0.097 0.000 0.959 25 R CB -0.224 30.175 30.300 0.166 0.000 0.856 25 R HN 0.239 nan 8.270 nan 0.000 0.437 26 L N 0.170 121.373 121.223 -0.033 0.000 2.109 26 L HA -0.093 4.247 4.340 0.001 0.000 0.207 26 L C 1.995 178.740 176.870 -0.209 0.000 1.086 26 L CA 1.360 56.070 54.840 -0.217 0.000 0.760 26 L CB -0.228 41.663 42.059 -0.279 0.000 0.910 26 L HN -0.065 nan 8.230 nan 0.000 0.437 27 V N 0.027 119.747 119.914 -0.324 0.000 2.332 27 V HA -0.296 3.824 4.120 0.001 0.000 0.248 27 V C 2.698 178.704 176.094 -0.147 0.000 1.055 27 V CA 2.050 64.165 62.300 -0.309 0.000 1.038 27 V CB -0.705 30.864 31.823 -0.423 0.000 0.651 27 V HN 0.457 nan 8.190 nan 0.000 0.450 28 R N -1.343 119.116 120.500 -0.069 0.000 2.092 28 R HA -0.161 4.179 4.340 0.001 0.000 0.231 28 R C 2.337 178.671 176.300 0.056 0.000 1.119 28 R CA 1.638 57.735 56.100 -0.004 0.000 0.970 28 R CB -0.541 29.773 30.300 0.024 0.000 0.864 28 R HN 0.565 nan 8.270 nan 0.000 0.440 29 Y N 2.398 122.662 120.300 -0.061 0.000 2.207 29 Y HA -0.265 4.285 4.550 0.001 0.000 0.287 29 Y C 2.288 178.125 175.900 -0.104 0.000 1.156 29 Y CA 1.540 59.606 58.100 -0.056 0.000 1.182 29 Y CB -0.120 38.260 38.460 -0.134 0.000 0.979 29 Y HN -0.004 nan 8.280 nan 0.000 0.521 30 Q N 0.015 119.712 119.800 -0.171 0.000 2.016 30 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 30 Q C 2.549 178.435 176.000 -0.190 0.000 0.978 30 Q CA 1.746 57.398 55.803 -0.252 0.000 0.833 30 Q CB -0.782 27.828 28.738 -0.213 0.000 0.895 30 Q HN 0.522 nan 8.270 nan 0.000 0.427 31 L N 0.711 121.856 121.223 -0.130 0.000 2.046 31 L HA -0.179 4.162 4.340 0.001 0.000 0.208 31 L C 2.212 179.036 176.870 -0.078 0.000 1.077 31 L CA 1.126 55.908 54.840 -0.097 0.000 0.747 31 L CB -0.339 41.676 42.059 -0.073 0.000 0.896 31 L HN 0.240 nan 8.230 nan 0.000 0.432 32 E N -0.127 120.037 120.200 -0.061 0.000 2.265 32 E HA -0.157 4.193 4.350 0.001 0.000 0.196 32 E C 0.985 177.546 176.600 -0.065 0.000 0.996 32 E CA 0.688 57.066 56.400 -0.036 0.000 0.832 32 E CB 0.029 29.737 29.700 0.013 0.000 0.756 32 E HN 0.434 nan 8.360 nan 0.000 0.491 33 N N -0.758 117.865 118.700 -0.128 0.000 2.234 33 N HA 0.075 4.816 4.740 0.001 0.000 0.227 33 N C 0.364 175.805 175.510 -0.115 0.000 1.151 33 N CA 0.663 53.625 53.050 -0.148 0.000 0.865 33 N CB 1.698 40.016 38.487 -0.282 0.000 1.066 33 N HN 0.204 nan 8.380 nan 0.000 0.515 34 G N 0.423 109.170 108.800 -0.089 0.000 2.132 34 G HA2 -0.260 3.700 3.960 0.001 0.000 0.234 34 G HA3 -0.260 3.700 3.960 0.001 0.000 0.234 34 G C 0.136 175.001 174.900 -0.060 0.000 0.989 34 G CA -0.062 45.006 45.100 -0.054 0.000 0.676 34 G HN 0.172 nan 8.290 nan 0.000 0.522 35 V N 1.099 120.949 119.914 -0.106 0.000 2.763 35 V HA 0.122 4.243 4.120 0.001 0.000 0.306 35 V C 1.411 177.426 176.094 -0.133 0.000 1.059 35 V CA 0.583 62.805 62.300 -0.130 0.000 1.138 35 V CB 1.214 32.928 31.823 -0.182 0.000 0.940 35 V HN 0.441 nan 8.190 nan 0.000 0.489 36 N N 2.514 121.119 118.700 -0.158 0.000 2.299 36 N HA 0.304 5.044 4.740 0.001 0.000 0.187 36 N C 0.112 175.401 175.510 -0.367 0.000 1.099 36 N CA 0.661 53.622 53.050 -0.149 0.000 0.867 36 N CB 1.174 39.688 38.487 0.046 0.000 0.974 36 N HN 0.751 nan 8.380 nan 0.000 0.477 37 A N 0.361 122.831 122.820 -0.584 0.000 2.608 37 A HA 0.624 4.945 4.320 0.001 0.000 0.292 37 A C -1.704 175.585 177.584 -0.492 0.000 1.066 37 A CA -0.597 51.048 52.037 -0.654 0.000 0.676 37 A CB 0.841 19.076 19.000 -1.275 0.000 1.277 37 A HN 0.037 nan 8.150 nan 0.000 0.413 38 L N 1.307 122.325 121.223 -0.342 0.000 2.341 38 L HA 0.563 4.903 4.340 0.001 0.000 0.278 38 L C -1.242 175.497 176.870 -0.218 0.000 1.005 38 L CA -0.718 53.975 54.840 -0.245 0.000 0.818 38 L CB 1.699 43.667 42.059 -0.152 0.000 1.259 38 L HN 0.592 nan 8.230 nan 0.000 0.418 39 I N 3.815 124.266 120.570 -0.198 0.000 2.330 39 I HA 0.308 4.478 4.170 0.001 0.000 0.289 39 I C -0.067 176.004 176.117 -0.076 0.000 1.001 39 I CA -0.210 61.001 61.300 -0.148 0.000 1.193 39 I CB 1.715 39.609 38.000 -0.178 0.000 1.345 39 I HN 0.198 nan 8.210 nan 0.000 0.461 40 V N 7.897 127.787 119.914 -0.039 0.000 2.547 40 V HA 0.534 4.655 4.120 0.001 0.000 0.299 40 V C 0.576 176.664 176.094 -0.010 0.000 1.040 40 V CA -0.618 61.679 62.300 -0.005 0.000 0.913 40 V CB 1.317 33.153 31.823 0.022 0.000 0.992 40 V HN 0.707 nan 8.190 nan 0.000 0.449 41 L N 5.088 126.304 121.223 -0.012 0.000 3.717 41 L HA -0.153 4.188 4.340 0.001 0.000 0.411 41 L C 0.910 177.798 176.870 0.030 0.000 1.233 41 L CA 0.513 55.356 54.840 0.005 0.000 0.917 41 L CB -1.645 40.420 42.059 0.010 0.000 1.902 41 L HN 0.922 nan 8.230 nan 0.000 0.894 42 G N -0.520 108.292 108.800 0.020 0.000 2.508 42 G HA2 0.395 4.356 3.960 0.001 0.000 0.278 42 G HA3 0.395 4.356 3.960 0.001 0.000 0.278 42 G C 1.132 176.075 174.900 0.071 0.000 1.389 42 G CA 0.389 45.518 45.100 0.049 0.000 1.050 42 G HN 0.321 nan 8.290 nan 0.000 0.522 43 T N -2.274 112.349 114.554 0.116 0.000 2.867 43 T HA -0.117 4.234 4.350 0.001 0.000 0.268 43 T C 2.203 176.943 174.700 0.067 0.000 1.057 43 T CA 1.890 64.048 62.100 0.097 0.000 1.136 43 T CB -0.537 68.409 68.868 0.131 0.000 0.874 43 T HN 0.329 nan 8.240 nan 0.000 0.466 44 T N 1.577 116.167 114.554 0.059 0.000 2.881 44 T HA 0.062 4.413 4.350 0.001 0.000 0.270 44 T C 1.959 176.658 174.700 -0.002 0.000 1.068 44 T CA 1.173 63.289 62.100 0.027 0.000 1.131 44 T CB -0.609 68.269 68.868 0.017 0.000 0.871 44 T HN 0.625 nan 8.240 nan 0.000 0.479 45 G N 0.422 109.222 108.800 0.000 0.000 3.314 45 G HA2 0.221 4.182 3.960 0.001 0.000 0.238 45 G HA3 0.221 4.182 3.960 0.001 0.000 0.238 45 G C 0.082 174.984 174.900 0.003 0.000 1.184 45 G CA -0.323 44.762 45.100 -0.025 0.000 0.806 45 G HN 0.540 nan 8.290 nan 0.000 0.536 46 E N -0.044 120.179 120.200 0.039 0.000 2.476 46 E HA -0.291 4.059 4.350 0.001 0.000 0.251 46 E C 1.932 178.585 176.600 0.089 0.000 1.130 46 E CA 0.260 56.712 56.400 0.087 0.000 0.736 46 E CB -1.421 28.389 29.700 0.183 0.000 1.298 46 E HN 0.647 nan 8.360 nan 0.000 0.400 47 S N -1.022 114.713 115.700 0.058 0.000 2.392 47 S HA -0.170 4.300 4.470 0.001 0.000 0.232 47 S C -0.597 174.030 174.600 0.044 0.000 1.041 47 S CA 1.314 59.547 58.200 0.055 0.000 1.026 47 S CB -0.798 62.438 63.200 0.060 0.000 0.845 47 S HN 0.205 nan 8.310 nan 0.000 0.465 48 P HA -0.000 nan 4.420 nan 0.000 0.222 48 P C 1.243 178.547 177.300 0.006 0.000 1.147 48 P CA 1.626 64.723 63.100 -0.004 0.000 0.790 48 P CB -0.363 31.309 31.700 -0.048 0.000 0.780 49 T N -5.348 109.220 114.554 0.025 0.000 3.129 49 T HA 0.249 4.600 4.350 0.001 0.000 0.267 49 T C 0.263 174.965 174.700 0.004 0.000 1.018 49 T CA -0.242 61.858 62.100 -0.001 0.000 0.903 49 T CB -0.464 68.390 68.868 -0.024 0.000 1.067 49 T HN -0.249 nan 8.240 nan 0.000 0.549 50 V N 4.254 124.201 119.914 0.055 0.000 2.370 50 V HA 0.432 4.552 4.120 0.001 0.000 0.279 50 V C 0.237 176.350 176.094 0.032 0.000 1.029 50 V CA -1.220 61.124 62.300 0.073 0.000 0.870 50 V CB 0.691 32.581 31.823 0.112 0.000 0.984 50 V HN 0.685 nan 8.190 nan 0.000 0.451 51 N N 4.325 123.032 118.700 0.013 0.000 2.347 51 N HA 0.277 5.018 4.740 0.001 0.000 0.253 51 N C 1.183 176.701 175.510 0.013 0.000 1.274 51 N CA 0.202 53.256 53.050 0.006 0.000 0.941 51 N CB 0.455 38.937 38.487 -0.008 0.000 1.200 51 N HN 0.532 nan 8.380 nan 0.000 0.514 52 E N -0.389 119.817 120.200 0.011 0.000 2.077 52 E HA -0.214 4.137 4.350 0.001 0.000 0.193 52 E C 1.234 177.840 176.600 0.009 0.000 0.989 52 E CA 1.900 58.308 56.400 0.013 0.000 0.800 52 E CB -1.139 28.569 29.700 0.012 0.000 0.746 52 E HN 0.735 nan 8.360 nan 0.000 0.452 53 D N 0.145 120.549 120.400 0.006 0.000 2.117 53 D HA -0.107 4.534 4.640 0.001 0.000 0.197 53 D C 1.976 178.278 176.300 0.004 0.000 0.987 53 D CA 1.411 55.414 54.000 0.004 0.000 0.829 53 D CB -0.263 40.539 40.800 0.003 0.000 0.961 53 D HN 0.674 nan 8.370 nan 0.000 0.460 54 E N 0.313 120.517 120.200 0.007 0.000 2.107 54 E HA -0.066 4.284 4.350 0.001 0.000 0.191 54 E C 2.246 178.843 176.600 -0.005 0.000 0.982 54 E CA 0.413 56.818 56.400 0.009 0.000 0.809 54 E CB 0.116 29.836 29.700 0.033 0.000 0.756 54 E HN 0.191 nan 8.360 nan 0.000 0.459 55 R N 0.890 121.392 120.500 0.002 0.000 2.080 55 R HA -0.194 4.147 4.340 0.001 0.000 0.236 55 R C 2.444 178.737 176.300 -0.011 0.000 1.137 55 R CA 1.637 57.734 56.100 -0.004 0.000 0.943 55 R CB -0.287 30.020 30.300 0.011 0.000 0.846 55 R HN 0.227 nan 8.270 nan 0.000 0.431 56 E N 1.138 121.337 120.200 -0.002 0.000 2.058 56 E HA -0.290 4.060 4.350 0.001 0.000 0.194 56 E C 1.959 178.554 176.600 -0.008 0.000 0.997 56 E CA 1.719 58.119 56.400 -0.001 0.000 0.801 56 E CB 0.061 29.763 29.700 0.004 0.000 0.746 56 E HN 0.041 nan 8.360 nan 0.000 0.450 57 K N 0.264 120.657 120.400 -0.012 0.000 2.026 57 K HA -0.159 4.161 4.320 0.001 0.000 0.208 57 K C 2.158 178.736 176.600 -0.037 0.000 1.048 57 K CA 1.182 57.459 56.287 -0.016 0.000 0.929 57 K CB -0.435 32.057 32.500 -0.013 0.000 0.713 57 K HN 0.188 nan 8.250 nan 0.000 0.439 58 L N 0.126 121.304 121.223 -0.075 0.000 2.017 58 L HA -0.122 4.219 4.340 0.001 0.000 0.208 58 L C 1.991 178.811 176.870 -0.082 0.000 1.073 58 L CA 1.456 56.203 54.840 -0.156 0.000 0.745 58 L CB -0.420 41.496 42.059 -0.238 0.000 0.894 58 L HN 0.061 nan 8.230 nan 0.000 0.432 59 V N -1.082 118.807 119.914 -0.041 0.000 2.343 59 V HA -0.263 3.857 4.120 0.001 0.000 0.247 59 V C 2.527 178.629 176.094 0.013 0.000 1.051 59 V CA 1.896 64.193 62.300 -0.005 0.000 1.036 59 V CB -0.690 31.132 31.823 -0.001 0.000 0.654 59 V HN 0.492 nan 8.190 nan 0.000 0.451 60 S N -0.279 115.426 115.700 0.008 0.000 2.383 60 S HA -0.203 4.267 4.470 0.001 0.000 0.227 60 S C 2.113 176.730 174.600 0.029 0.000 1.026 60 S CA 1.633 59.843 58.200 0.016 0.000 0.981 60 S CB -0.339 62.868 63.200 0.011 0.000 0.818 60 S HN 0.504 nan 8.310 nan 0.000 0.472 61 R N 1.682 122.204 120.500 0.037 0.000 2.075 61 R HA -0.004 4.336 4.340 0.001 0.000 0.232 61 R C 2.153 178.514 176.300 0.102 0.000 1.126 61 R CA 2.027 58.167 56.100 0.067 0.000 0.963 61 R CB -1.374 28.974 30.300 0.079 0.000 0.858 61 R HN 0.283 nan 8.270 nan 0.000 0.435 62 T N 1.336 115.972 114.554 0.136 0.000 2.684 62 T HA -0.106 4.245 4.350 0.001 0.000 0.267 62 T C 1.748 176.482 174.700 0.057 0.000 1.036 62 T CA 1.656 63.846 62.100 0.150 0.000 1.148 62 T CB -0.252 68.714 68.868 0.163 0.000 0.863 62 T HN 0.145 nan 8.240 nan 0.000 0.436 63 L N 0.704 121.951 121.223 0.040 0.000 2.042 63 L HA -0.113 4.228 4.340 0.001 0.000 0.210 63 L C 2.925 179.805 176.870 0.016 0.000 1.076 63 L CA 1.200 56.052 54.840 0.019 0.000 0.749 63 L CB -0.454 41.615 42.059 0.016 0.000 0.893 63 L HN 0.166 nan 8.230 nan 0.000 0.432 64 E N 0.045 120.258 120.200 0.023 0.000 2.107 64 E HA -0.114 4.237 4.350 0.001 0.000 0.191 64 E C 2.280 178.888 176.600 0.013 0.000 0.982 64 E CA 1.014 57.424 56.400 0.018 0.000 0.809 64 E CB -0.031 29.682 29.700 0.021 0.000 0.756 64 E HN 0.527 nan 8.360 nan 0.000 0.459 65 I N 0.241 120.822 120.570 0.017 0.000 2.252 65 I HA -0.213 3.957 4.170 0.001 0.000 0.245 65 I C 2.345 178.453 176.117 -0.014 0.000 1.102 65 I CA 0.697 61.998 61.300 0.001 0.000 1.385 65 I CB -0.141 37.854 38.000 -0.009 0.000 1.064 65 I HN -0.079 nan 8.210 nan 0.000 0.414 66 V N -0.297 119.606 119.914 -0.017 0.000 2.488 66 V HA -0.212 3.908 4.120 0.001 0.000 0.246 66 V C 0.638 176.720 176.094 -0.020 0.000 1.046 66 V CA 1.306 63.588 62.300 -0.030 0.000 1.053 66 V CB -0.668 31.132 31.823 -0.038 0.000 0.679 66 V HN 0.530 nan 8.190 nan 0.000 0.458 67 D N -0.420 119.974 120.400 -0.010 0.000 2.723 67 D HA -0.150 4.490 4.640 0.001 0.000 0.236 67 D C 1.112 177.409 176.300 -0.005 0.000 1.138 67 D CA 1.244 55.241 54.000 -0.005 0.000 0.676 67 D CB -1.278 39.519 40.800 -0.004 0.000 1.069 67 D HN 0.726 nan 8.370 nan 0.000 0.430 68 G N -0.544 108.252 108.800 -0.007 0.000 2.175 68 G HA2 -0.467 3.493 3.960 0.001 0.000 0.265 68 G HA3 -0.467 3.493 3.960 0.001 0.000 0.265 68 G C 1.216 176.112 174.900 -0.007 0.000 0.979 68 G CA 1.009 46.106 45.100 -0.004 0.000 0.663 68 G HN 0.552 nan 8.290 nan 0.000 0.533 69 K N -0.325 120.066 120.400 -0.015 0.000 2.097 69 K HA 0.226 4.547 4.320 0.001 0.000 0.205 69 K C 1.422 178.010 176.600 -0.021 0.000 1.050 69 K CA 1.516 57.794 56.287 -0.016 0.000 0.938 69 K CB -0.004 32.481 32.500 -0.025 0.000 0.718 69 K HN 0.843 nan 8.250 nan 0.000 0.442 70 I N -2.840 117.707 120.570 -0.037 0.000 2.994 70 I HA 0.414 4.585 4.170 0.001 0.000 0.306 70 I C -2.963 173.117 176.117 -0.061 0.000 1.195 70 I CA -3.097 58.170 61.300 -0.055 0.000 1.001 70 I CB 2.278 40.215 38.000 -0.104 0.000 1.244 70 I HN -0.265 nan 8.210 nan 0.000 0.437 71 P HA 0.185 nan 4.420 nan 0.000 0.275 71 P C -0.721 176.516 177.300 -0.106 0.000 1.228 71 P CA -0.165 62.900 63.100 -0.058 0.000 0.786 71 P CB 1.503 33.190 31.700 -0.021 0.000 0.927 72 V N 4.872 124.746 119.914 -0.068 0.000 2.357 72 V HA 0.343 4.464 4.120 0.001 0.000 0.284 72 V C 0.499 176.561 176.094 -0.055 0.000 1.018 72 V CA -0.417 61.842 62.300 -0.068 0.000 0.841 72 V CB 0.853 32.656 31.823 -0.033 0.000 0.991 72 V HN 0.399 nan 8.190 nan 0.000 0.437 73 I N 5.163 125.685 120.570 -0.079 0.000 2.404 73 I HA 0.495 4.665 4.170 0.001 0.000 0.293 73 I C -0.530 175.563 176.117 -0.039 0.000 0.992 73 I CA -0.797 60.469 61.300 -0.057 0.000 1.149 73 I CB 2.164 40.108 38.000 -0.093 0.000 1.315 73 I HN 0.259 nan 8.210 nan 0.000 0.446 74 V N 4.900 124.810 119.914 -0.007 0.000 2.417 74 V HA 0.427 4.547 4.120 0.001 0.000 0.291 74 V C 0.721 176.834 176.094 0.032 0.000 1.024 74 V CA -0.721 61.584 62.300 0.009 0.000 0.861 74 V CB 1.526 33.359 31.823 0.017 0.000 0.985 74 V HN 0.904 nan 8.190 nan 0.000 0.436 75 G N 3.214 112.036 108.800 0.037 0.000 2.313 75 G HA2 0.442 4.402 3.960 0.001 0.000 0.250 75 G HA3 0.442 4.402 3.960 0.001 0.000 0.250 75 G C 0.428 175.385 174.900 0.094 0.000 1.281 75 G CA 0.562 45.709 45.100 0.078 0.000 0.917 75 G HN 1.275 nan 8.290 nan 0.000 0.501 76 A N 2.313 125.208 122.820 0.126 0.000 2.596 76 A HA 0.612 4.933 4.320 0.001 0.000 0.276 76 A C 0.858 178.529 177.584 0.145 0.000 0.962 76 A CA 0.412 52.518 52.037 0.115 0.000 1.010 76 A CB 0.181 19.235 19.000 0.090 0.000 1.220 76 A HN 1.234 nan 8.150 nan 0.000 0.549 77 G N 0.519 109.436 108.800 0.196 0.000 2.332 77 G HA2 0.519 4.479 3.960 0.001 0.000 0.310 77 G HA3 0.519 4.479 3.960 0.001 0.000 0.310 77 G C 0.071 175.115 174.900 0.239 0.000 1.123 77 G CA 0.493 45.727 45.100 0.222 0.000 0.873 77 G HN 0.639 nan 8.290 nan 0.000 0.460 78 T N -0.972 113.672 114.554 0.150 0.000 2.724 78 T HA 0.364 4.715 4.350 0.001 0.000 0.274 78 T C 0.843 175.359 174.700 -0.307 0.000 0.984 78 T CA -0.584 61.555 62.100 0.065 0.000 1.024 78 T CB 1.649 70.575 68.868 0.098 0.000 1.320 78 T HN 0.376 nan 8.240 nan 0.000 0.555 79 N N -0.089 118.248 118.700 -0.605 0.000 2.314 79 N HA 0.153 4.894 4.740 0.001 0.000 0.200 79 N C -0.000 175.344 175.510 -0.275 0.000 1.135 79 N CA -0.360 52.333 53.050 -0.594 0.000 0.835 79 N CB 0.086 38.129 38.487 -0.740 0.000 0.989 79 N HN 0.515 nan 8.380 nan 0.000 0.478 80 S N -0.845 114.775 115.700 -0.135 0.000 2.478 80 S HA 0.344 4.815 4.470 0.001 0.000 0.312 80 S C 0.723 175.337 174.600 0.024 0.000 1.094 80 S CA -0.546 57.618 58.200 -0.059 0.000 1.081 80 S CB 1.073 64.253 63.200 -0.034 0.000 1.007 80 S HN 0.140 nan 8.310 nan 0.000 0.475 81 T N 3.758 118.331 114.554 0.030 0.000 2.746 81 T HA -0.112 4.238 4.350 0.001 0.000 0.267 81 T C 1.604 176.271 174.700 -0.055 0.000 1.039 81 T CA 1.709 63.830 62.100 0.035 0.000 1.142 81 T CB -0.398 68.426 68.868 -0.074 0.000 0.866 81 T HN 0.853 nan 8.240 nan 0.000 0.444 82 E N 0.806 120.952 120.200 -0.091 0.000 2.058 82 E HA -0.258 4.092 4.350 0.001 0.000 0.194 82 E C 2.210 178.825 176.600 0.024 0.000 0.997 82 E CA 1.448 57.829 56.400 -0.032 0.000 0.801 82 E CB -0.041 29.630 29.700 -0.047 0.000 0.746 82 E HN 0.183 nan 8.360 nan 0.000 0.450 83 K N 0.078 120.489 120.400 0.019 0.000 2.103 83 K HA -0.051 4.269 4.320 0.001 0.000 0.204 83 K C 1.992 178.621 176.600 0.048 0.000 1.052 83 K CA 1.876 58.183 56.287 0.034 0.000 0.945 83 K CB -0.576 31.943 32.500 0.032 0.000 0.722 83 K HN 0.068 nan 8.250 nan 0.000 0.443 84 T N 1.630 116.217 114.554 0.054 0.000 2.665 84 T HA -0.174 4.177 4.350 0.001 0.000 0.268 84 T C 1.547 176.272 174.700 0.042 0.000 1.035 84 T CA 1.541 63.677 62.100 0.059 0.000 1.151 84 T CB -0.390 68.516 68.868 0.063 0.000 0.862 84 T HN 0.200 nan 8.240 nan 0.000 0.438 85 L N 1.826 123.076 121.223 0.045 0.000 2.043 85 L HA -0.094 4.246 4.340 0.001 0.000 0.212 85 L C 2.675 179.573 176.870 0.047 0.000 1.075 85 L CA 2.649 57.523 54.840 0.056 0.000 0.752 85 L CB -1.077 41.060 42.059 0.130 0.000 0.891 85 L HN 0.284 nan 8.230 nan 0.000 0.432 86 K N -0.298 120.132 120.400 0.050 0.000 2.032 86 K HA -0.121 4.200 4.320 0.001 0.000 0.209 86 K C 2.057 178.680 176.600 0.038 0.000 1.048 86 K CA 2.105 58.416 56.287 0.040 0.000 0.927 86 K CB -1.480 31.043 32.500 0.039 0.000 0.712 86 K HN 0.579 nan 8.250 nan 0.000 0.441 87 L N 0.445 121.694 121.223 0.045 0.000 2.083 87 L HA -0.144 4.197 4.340 0.001 0.000 0.209 87 L C 2.636 179.532 176.870 0.044 0.000 1.083 87 L CA 0.877 55.745 54.840 0.047 0.000 0.752 87 L CB -0.545 41.551 42.059 0.062 0.000 0.899 87 L HN 0.200 nan 8.230 nan 0.000 0.433 88 V N -0.206 119.734 119.914 0.044 0.000 2.295 88 V HA -0.254 3.867 4.120 0.001 0.000 0.246 88 V C 2.587 178.698 176.094 0.029 0.000 1.049 88 V CA 1.569 63.892 62.300 0.040 0.000 1.024 88 V CB -0.501 31.344 31.823 0.036 0.000 0.648 88 V HN 0.381 nan 8.190 nan 0.000 0.447 89 K N -0.092 120.322 120.400 0.023 0.000 2.147 89 K HA -0.157 4.163 4.320 0.001 0.000 0.205 89 K C 2.130 178.741 176.600 0.018 0.000 1.049 89 K CA 1.265 57.562 56.287 0.016 0.000 0.936 89 K CB -0.416 32.092 32.500 0.013 0.000 0.722 89 K HN 0.574 nan 8.250 nan 0.000 0.446 90 Q N 0.019 119.832 119.800 0.022 0.000 2.079 90 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 90 Q C 2.122 178.134 176.000 0.019 0.000 0.974 90 Q CA 1.463 57.278 55.803 0.020 0.000 0.840 90 Q CB -0.168 28.584 28.738 0.023 0.000 0.898 90 Q HN 0.330 nan 8.270 nan 0.000 0.430 91 A N 1.084 123.918 122.820 0.023 0.000 1.902 91 A HA -0.257 4.063 4.320 0.001 0.000 0.217 91 A C 1.914 179.509 177.584 0.019 0.000 1.181 91 A CA 1.606 53.656 52.037 0.022 0.000 0.623 91 A CB -0.538 18.478 19.000 0.027 0.000 0.818 91 A HN 0.423 nan 8.150 nan 0.000 0.443 92 E N -0.098 120.113 120.200 0.019 0.000 2.058 92 E HA -0.255 4.096 4.350 0.001 0.000 0.194 92 E C 1.973 178.581 176.600 0.013 0.000 0.997 92 E CA 1.649 58.058 56.400 0.016 0.000 0.801 92 E CB -0.118 29.591 29.700 0.014 0.000 0.746 92 E HN 0.587 nan 8.360 nan 0.000 0.450 93 K N 0.077 120.485 120.400 0.012 0.000 2.103 93 K HA -0.138 4.183 4.320 0.001 0.000 0.207 93 K C 2.111 178.717 176.600 0.011 0.000 1.048 93 K CA 1.274 57.567 56.287 0.011 0.000 0.930 93 K CB -0.093 32.413 32.500 0.010 0.000 0.716 93 K HN 0.198 nan 8.250 nan 0.000 0.444 94 L N -1.016 120.214 121.223 0.012 0.000 2.291 94 L HA -0.014 4.327 4.340 0.001 0.000 0.214 94 L C 1.193 178.070 176.870 0.011 0.000 1.120 94 L CA 0.802 55.648 54.840 0.011 0.000 0.799 94 L CB -0.124 41.941 42.059 0.011 0.000 0.925 94 L HN 0.526 nan 8.230 nan 0.000 0.446 95 G N -0.423 108.384 108.800 0.012 0.000 2.135 95 G HA2 -0.160 3.801 3.960 0.001 0.000 0.183 95 G HA3 -0.160 3.801 3.960 0.001 0.000 0.183 95 G C 0.307 175.214 174.900 0.012 0.000 1.004 95 G CA -0.231 44.876 45.100 0.012 0.000 0.677 95 G HN 0.473 nan 8.290 nan 0.000 0.512 96 A N -0.338 122.489 122.820 0.012 0.000 2.520 96 A HA 0.541 4.862 4.320 0.001 0.000 0.235 96 A C 1.143 178.735 177.584 0.013 0.000 1.065 96 A CA 1.119 53.162 52.037 0.011 0.000 0.764 96 A CB 0.117 19.125 19.000 0.013 0.000 1.002 96 A HN 0.548 nan 8.150 nan 0.000 0.502 97 N N 0.093 118.799 118.700 0.010 0.000 2.446 97 N HA 0.339 5.079 4.740 0.001 0.000 0.179 97 N C 0.560 176.087 175.510 0.027 0.000 1.054 97 N CA 0.910 53.971 53.050 0.018 0.000 0.905 97 N CB 0.339 38.834 38.487 0.014 0.000 0.973 97 N HN 0.901 nan 8.380 nan 0.000 0.448 98 G N -0.660 108.152 108.800 0.021 0.000 2.506 98 G HA2 0.452 4.412 3.960 0.001 0.000 0.292 98 G HA3 0.452 4.412 3.960 0.001 0.000 0.292 98 G C -1.855 173.063 174.900 0.030 0.000 1.425 98 G CA -0.635 44.484 45.100 0.032 0.000 0.788 98 G HN 0.042 nan 8.290 nan 0.000 0.490 99 V N -1.885 118.058 119.914 0.049 0.000 2.735 99 V HA 0.854 4.974 4.120 0.001 0.000 0.310 99 V C -0.761 175.384 176.094 0.084 0.000 1.061 99 V CA -1.203 61.134 62.300 0.062 0.000 0.913 99 V CB 1.621 33.492 31.823 0.079 0.000 1.005 99 V HN 0.939 nan 8.190 nan 0.000 0.428 100 L N 4.700 125.973 121.223 0.083 0.000 2.272 100 L HA 0.739 5.079 4.340 0.001 0.000 0.289 100 L C -0.443 176.551 176.870 0.207 0.000 1.032 100 L CA 0.065 54.975 54.840 0.117 0.000 0.810 100 L CB 1.433 43.515 42.059 0.038 0.000 1.205 100 L HN 0.650 nan 8.230 nan 0.000 0.422 101 V N 6.496 126.590 119.914 0.301 0.000 2.325 101 V HA 0.282 4.403 4.120 0.001 0.000 0.280 101 V C 0.061 176.443 176.094 0.479 0.000 1.016 101 V CA -0.748 61.774 62.300 0.370 0.000 0.818 101 V CB 1.501 33.560 31.823 0.394 0.000 1.019 101 V HN 0.582 nan 8.190 nan 0.000 0.434 102 V N 5.889 126.057 119.914 0.423 0.000 2.872 102 V HA 0.187 4.307 4.120 0.001 0.000 0.307 102 V C 1.194 177.461 176.094 0.288 0.000 1.072 102 V CA 0.399 62.907 62.300 0.345 0.000 1.148 102 V CB 1.834 33.810 31.823 0.255 0.000 0.954 102 V HN 1.091 nan 8.190 nan 0.000 0.490 103 T N 5.971 120.670 114.554 0.242 0.000 2.933 103 T HA 0.117 4.468 4.350 0.001 0.000 0.306 103 T C -2.449 172.225 174.700 -0.043 0.000 1.045 103 T CA -0.878 61.303 62.100 0.136 0.000 1.143 103 T CB 0.290 69.230 68.868 0.119 0.000 1.003 103 T HN 0.657 nan 8.240 nan 0.000 0.540 104 P HA 0.042 nan 4.420 nan 0.000 0.257 104 P C -0.487 176.662 177.300 -0.252 0.000 1.162 104 P CA 0.170 63.007 63.100 -0.438 0.000 0.762 104 P CB -0.277 31.108 31.700 -0.525 0.000 0.753 105 Y N 2.599 122.890 120.300 -0.015 0.000 2.354 105 Y HA 0.368 4.918 4.550 0.000 0.000 0.322 105 Y C 1.506 177.486 175.900 0.133 0.000 1.253 105 Y CA -1.108 57.015 58.100 0.038 0.000 1.272 105 Y CB 0.055 38.539 38.460 0.041 0.000 1.255 105 Y HN 0.493 nan 8.280 nan 0.000 0.500 106 Y N 1.066 121.453 120.300 0.145 0.000 2.865 106 Y HA -0.431 4.118 4.550 -0.000 0.000 0.480 106 Y C 1.196 177.105 175.900 0.014 0.000 1.252 106 Y CA 2.180 60.336 58.100 0.093 0.000 2.596 106 Y CB -1.684 36.869 38.460 0.156 0.000 0.917 106 Y HN 0.827 nan 8.280 nan 0.000 0.522 107 N N 1.340 119.985 118.700 -0.093 0.000 2.398 107 N HA 0.044 4.785 4.740 0.001 0.000 0.188 107 N C -0.043 175.380 175.510 -0.144 0.000 1.122 107 N CA 0.981 53.915 53.050 -0.193 0.000 0.866 107 N CB -0.246 38.154 38.487 -0.144 0.000 0.970 107 N HN 0.566 nan 8.380 nan 0.000 0.462 108 K N 0.599 120.940 120.400 -0.099 0.000 3.451 108 K HA -0.112 4.208 4.320 0.001 0.000 0.273 108 K C -2.115 174.445 176.600 -0.068 0.000 0.944 108 K CA 0.311 56.557 56.287 -0.069 0.000 0.734 108 K CB -1.370 31.090 32.500 -0.068 0.000 1.437 108 K HN 0.443 nan 8.250 nan 0.000 0.454 109 P HA -0.038 nan 4.420 nan 0.000 0.269 109 P C 0.515 177.798 177.300 -0.027 0.000 1.215 109 P CA 0.053 63.114 63.100 -0.065 0.000 0.780 109 P CB 0.483 32.126 31.700 -0.094 0.000 0.898 110 T N -0.730 113.815 114.554 -0.014 0.000 2.701 110 T HA 0.008 4.358 4.350 0.001 0.000 0.303 110 T C 1.398 176.118 174.700 0.032 0.000 1.030 110 T CA -0.315 61.788 62.100 0.005 0.000 1.010 110 T CB 0.235 69.106 68.868 0.005 0.000 1.007 110 T HN 0.299 nan 8.240 nan 0.000 0.532 111 Q N 0.113 119.935 119.800 0.037 0.000 2.084 111 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 111 Q C 2.205 178.265 176.000 0.101 0.000 0.978 111 Q CA 1.890 57.731 55.803 0.064 0.000 0.844 111 Q CB -0.573 28.187 28.738 0.038 0.000 0.898 111 Q HN 0.921 nan 8.270 nan 0.000 0.426 112 E N 0.336 120.581 120.200 0.074 0.000 2.110 112 E HA -0.112 4.238 4.350 0.001 0.000 0.193 112 E C 1.955 178.654 176.600 0.165 0.000 0.988 112 E CA 1.509 57.973 56.400 0.106 0.000 0.804 112 E CB -0.689 29.042 29.700 0.052 0.000 0.745 112 E HN 0.364 nan 8.360 nan 0.000 0.458 113 G N 0.735 109.595 108.800 0.101 0.000 2.418 113 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 113 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 113 G C 1.616 176.584 174.900 0.114 0.000 1.158 113 G CA 0.969 46.117 45.100 0.080 0.000 0.771 113 G HN 0.308 nan 8.290 nan 0.000 0.545 114 L N -1.019 120.286 121.223 0.137 0.000 2.012 114 L HA -0.119 4.222 4.340 0.001 0.000 0.210 114 L C 2.576 179.673 176.870 0.377 0.000 1.073 114 L CA 1.597 56.570 54.840 0.221 0.000 0.748 114 L CB -0.576 41.632 42.059 0.248 0.000 0.891 114 L HN 0.324 nan 8.230 nan 0.000 0.431 115 Y N 0.679 121.107 120.300 0.213 0.000 2.128 115 Y HA -0.311 4.239 4.550 0.001 0.000 0.284 115 Y C 2.823 178.842 175.900 0.198 0.000 1.154 115 Y CA 1.656 59.881 58.100 0.210 0.000 1.149 115 Y CB -0.150 38.381 38.460 0.118 0.000 0.976 115 Y HN 0.162 nan 8.280 nan 0.000 0.505 116 Q N -0.693 119.243 119.800 0.226 0.000 2.135 116 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 116 Q C 2.148 178.188 176.000 0.068 0.000 0.981 116 Q CA 2.020 57.887 55.803 0.106 0.000 0.856 116 Q CB -0.826 28.002 28.738 0.150 0.000 0.902 116 Q HN 0.711 nan 8.270 nan 0.000 0.425 117 H N -0.230 118.814 119.070 -0.042 0.000 2.290 117 H HA -0.169 4.387 4.556 0.001 0.000 0.298 117 H C 1.468 176.695 175.328 -0.167 0.000 1.087 117 H CA 1.942 57.895 56.048 -0.158 0.000 1.291 117 H CB -0.242 29.338 29.762 -0.304 0.000 1.369 117 H HN 0.203 nan 8.280 nan 0.000 0.492 118 Y N 0.486 120.786 120.300 -0.000 0.000 2.314 118 Y HA -0.057 4.494 4.550 0.002 0.000 0.293 118 Y C 2.699 178.519 175.900 -0.133 0.000 1.129 118 Y CA 1.371 59.426 58.100 -0.074 0.000 1.201 118 Y CB -0.171 38.296 38.460 0.011 0.000 0.999 118 Y HN 0.228 nan 8.280 nan 0.000 0.541 119 K N -0.577 119.770 120.400 -0.089 0.000 2.057 119 K HA -0.252 4.069 4.320 0.001 0.000 0.206 119 K C 2.041 178.605 176.600 -0.060 0.000 1.050 119 K CA 1.409 57.601 56.287 -0.158 0.000 0.935 119 K CB -0.539 31.761 32.500 -0.334 0.000 0.715 119 K HN 0.307 nan 8.250 nan 0.000 0.439 120 Y N 1.368 121.590 120.300 -0.130 0.000 2.165 120 Y HA -0.202 4.349 4.550 0.002 0.000 0.286 120 Y C 1.736 177.570 175.900 -0.110 0.000 1.155 120 Y CA 1.851 59.888 58.100 -0.106 0.000 1.164 120 Y CB -0.046 38.346 38.460 -0.113 0.000 0.978 120 Y HN 0.029 nan 8.280 nan 0.000 0.513 121 I N -1.244 119.294 120.570 -0.053 0.000 2.233 121 I HA -0.275 3.896 4.170 0.001 0.000 0.243 121 I C 2.769 178.834 176.117 -0.086 0.000 1.093 121 I CA 1.464 62.711 61.300 -0.088 0.000 1.380 121 I CB -0.719 37.219 38.000 -0.103 0.000 1.067 121 I HN 0.190 nan 8.210 nan 0.000 0.413 122 S N 0.764 116.438 115.700 -0.044 0.000 2.370 122 S HA -0.249 4.221 4.470 0.001 0.000 0.226 122 S C 1.853 176.418 174.600 -0.057 0.000 1.033 122 S CA 1.713 59.901 58.200 -0.019 0.000 1.011 122 S CB -0.337 62.864 63.200 0.001 0.000 0.852 122 S HN 0.451 nan 8.310 nan 0.000 0.457 123 E N -0.206 119.929 120.200 -0.107 0.000 2.478 123 E HA 0.041 4.391 4.350 0.001 0.000 0.198 123 E C 1.549 178.064 176.600 -0.143 0.000 1.046 123 E CA 0.404 56.732 56.400 -0.120 0.000 0.870 123 E CB 0.096 29.709 29.700 -0.145 0.000 0.818 123 E HN 0.451 nan 8.360 nan 0.000 0.527 124 R N -0.292 120.110 120.500 -0.165 0.000 2.565 124 R HA 0.148 4.489 4.340 0.001 0.000 0.347 124 R C -0.067 176.180 176.300 -0.088 0.000 1.010 124 R CA 0.035 56.040 56.100 -0.159 0.000 1.126 124 R CB 1.415 31.553 30.300 -0.269 0.000 1.331 124 R HN -0.130 nan 8.270 nan 0.000 0.552 125 T N -1.274 113.246 114.554 -0.057 0.000 2.868 125 T HA 0.184 4.534 4.350 0.001 0.000 0.306 125 T C -0.793 173.901 174.700 -0.011 0.000 1.224 125 T CA -0.642 61.443 62.100 -0.025 0.000 1.012 125 T CB 1.773 70.635 68.868 -0.010 0.000 1.221 125 T HN -0.102 nan 8.240 nan 0.000 0.499 126 D N 1.833 122.233 120.400 -0.000 0.000 2.369 126 D HA 0.252 4.893 4.640 0.001 0.000 0.211 126 D C 0.675 176.987 176.300 0.020 0.000 1.077 126 D CA 0.082 54.087 54.000 0.008 0.000 0.842 126 D CB 0.335 41.139 40.800 0.007 0.000 0.947 126 D HN 0.402 nan 8.370 nan 0.000 0.509 127 L N 0.821 122.058 121.223 0.023 0.000 2.452 127 L HA 0.277 4.617 4.340 0.001 0.000 0.267 127 L C 1.245 178.142 176.870 0.046 0.000 1.188 127 L CA -0.405 54.456 54.840 0.034 0.000 0.821 127 L CB 0.807 42.887 42.059 0.035 0.000 1.102 127 L HN -0.046 nan 8.230 nan 0.000 0.470 128 G N 2.769 111.601 108.800 0.054 0.000 2.406 128 G HA2 0.449 4.410 3.960 0.001 0.000 0.251 128 G HA3 0.449 4.410 3.960 0.001 0.000 0.251 128 G C -0.576 174.370 174.900 0.077 0.000 1.271 128 G CA -0.394 44.746 45.100 0.067 0.000 0.859 128 G HN 0.447 nan 8.290 nan 0.000 0.540 129 I N 1.389 122.014 120.570 0.090 0.000 2.433 129 I HA 0.269 4.439 4.170 0.001 0.000 0.292 129 I C -0.437 175.748 176.117 0.113 0.000 1.001 129 I CA -0.893 60.476 61.300 0.116 0.000 1.119 129 I CB 2.466 40.553 38.000 0.146 0.000 1.289 129 I HN 0.086 nan 8.210 nan 0.000 0.438 130 V N 6.895 126.889 119.914 0.133 0.000 2.357 130 V HA 0.279 4.399 4.120 0.001 0.000 0.284 130 V C 0.200 176.400 176.094 0.177 0.000 1.018 130 V CA -0.787 61.600 62.300 0.145 0.000 0.841 130 V CB 1.570 33.484 31.823 0.151 0.000 0.991 130 V HN 0.392 nan 8.190 nan 0.000 0.437 131 V N 5.351 125.329 119.914 0.107 0.000 2.655 131 V HA 0.106 4.226 4.120 0.001 0.000 0.300 131 V C -0.392 175.870 176.094 0.280 0.000 1.044 131 V CA -0.032 62.312 62.300 0.074 0.000 1.095 131 V CB 0.610 32.333 31.823 -0.168 0.000 0.952 131 V HN 0.749 nan 8.190 nan 0.000 0.485 132 Y N 5.148 125.561 120.300 0.189 0.000 2.338 132 Y HA 0.501 5.052 4.550 0.001 0.000 0.328 132 Y C -0.318 175.688 175.900 0.176 0.000 0.965 132 Y CA -2.086 56.119 58.100 0.175 0.000 1.208 132 Y CB 1.241 39.806 38.460 0.174 0.000 1.132 132 Y HN 0.709 nan 8.280 nan 0.000 0.469 133 N N 4.446 123.282 118.700 0.226 0.000 2.437 133 N HA 0.463 5.203 4.740 0.001 0.000 0.259 133 N C -1.732 173.748 175.510 -0.049 0.000 0.983 133 N CA -0.174 52.905 53.050 0.048 0.000 0.937 133 N CB 1.321 39.875 38.487 0.112 0.000 1.122 133 N HN 0.442 nan 8.380 nan 0.000 0.499 134 V N 7.058 126.857 119.914 -0.191 0.000 2.666 134 V HA 0.392 4.513 4.120 0.001 0.000 0.261 134 V C -2.011 174.041 176.094 -0.071 0.000 0.892 134 V CA -1.469 60.747 62.300 -0.140 0.000 0.937 134 V CB 1.406 33.054 31.823 -0.292 0.000 1.063 134 V HN 0.606 nan 8.190 nan 0.000 0.494 135 P HA -0.050 nan 4.420 nan 0.000 0.218 135 P C 1.644 178.949 177.300 0.009 0.000 1.148 135 P CA 1.754 64.855 63.100 0.001 0.000 0.822 135 P CB 0.144 31.851 31.700 0.012 0.000 0.784 136 G N -0.392 108.414 108.800 0.009 0.000 2.470 136 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 136 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 136 G C 1.719 176.633 174.900 0.022 0.000 1.121 136 G CA 0.388 45.499 45.100 0.018 0.000 0.766 136 G HN 0.277 nan 8.290 nan 0.000 0.553 137 R N -0.716 119.791 120.500 0.012 0.000 2.195 137 R HA 0.076 4.416 4.340 0.001 0.000 0.197 137 R C 2.734 179.052 176.300 0.031 0.000 0.990 137 R CA 1.279 57.385 56.100 0.010 0.000 1.048 137 R CB 0.042 30.335 30.300 -0.011 0.000 0.997 137 R HN 0.439 nan 8.270 nan 0.000 0.502 138 T N -3.749 110.830 114.554 0.040 0.000 3.040 138 T HA 0.185 4.535 4.350 0.001 0.000 0.252 138 T C 1.481 176.244 174.700 0.106 0.000 1.064 138 T CA 0.677 62.842 62.100 0.108 0.000 1.110 138 T CB 0.816 69.732 68.868 0.080 0.000 0.921 138 T HN 0.318 nan 8.240 nan 0.000 0.480 139 G N 0.453 109.291 108.800 0.063 0.000 2.176 139 G HA2 -0.160 3.800 3.960 0.001 0.000 0.253 139 G HA3 -0.160 3.800 3.960 0.001 0.000 0.253 139 G C 0.041 174.956 174.900 0.026 0.000 0.979 139 G CA 0.125 45.254 45.100 0.047 0.000 0.641 139 G HN 1.069 nan 8.290 nan 0.000 0.530 140 V N -0.190 119.739 119.914 0.025 0.000 2.925 140 V HA 0.795 4.915 4.120 0.001 0.000 0.311 140 V C -1.178 174.929 176.094 0.021 0.000 1.104 140 V CA -0.760 61.550 62.300 0.017 0.000 0.954 140 V CB 2.208 34.037 31.823 0.010 0.000 1.022 140 V HN 0.415 nan 8.190 nan 0.000 0.427 141 N N 3.590 122.304 118.700 0.024 0.000 2.407 141 N HA 0.491 5.231 4.740 0.001 0.000 0.277 141 N C -1.025 174.510 175.510 0.042 0.000 0.995 141 N CA -0.317 52.751 53.050 0.030 0.000 0.903 141 N CB 1.952 40.453 38.487 0.023 0.000 1.218 141 N HN 0.445 nan 8.380 nan 0.000 0.487 142 V N 4.798 124.747 119.914 0.057 0.000 2.446 142 V HA 0.131 4.252 4.120 0.001 0.000 0.276 142 V C 0.698 176.821 176.094 0.047 0.000 1.030 142 V CA -0.379 61.962 62.300 0.069 0.000 1.033 142 V CB -0.099 31.776 31.823 0.087 0.000 0.993 142 V HN 0.560 nan 8.190 nan 0.000 0.477 143 L N 7.890 129.135 121.223 0.037 0.000 2.456 143 L HA 0.142 4.482 4.340 0.001 0.000 0.272 143 L C -1.055 175.823 176.870 0.013 0.000 1.189 143 L CA -1.249 53.603 54.840 0.020 0.000 0.846 143 L CB 0.465 42.531 42.059 0.011 0.000 1.111 143 L HN 0.424 nan 8.230 nan 0.000 0.475 144 P HA -0.202 nan 4.420 nan 0.000 0.217 144 P C 0.949 178.232 177.300 -0.028 0.000 1.151 144 P CA 1.236 64.331 63.100 -0.008 0.000 0.849 144 P CB 0.277 31.971 31.700 -0.010 0.000 0.787 145 E N -1.344 118.841 120.200 -0.025 0.000 2.110 145 E HA -0.126 4.225 4.350 0.001 0.000 0.193 145 E C 1.954 178.532 176.600 -0.037 0.000 0.988 145 E CA 1.626 58.004 56.400 -0.037 0.000 0.804 145 E CB -1.193 28.488 29.700 -0.033 0.000 0.745 145 E HN 0.252 nan 8.360 nan 0.000 0.458 146 T N 0.411 114.958 114.554 -0.011 0.000 2.777 146 T HA -0.116 4.234 4.350 0.001 0.000 0.266 146 T C 1.987 176.698 174.700 0.018 0.000 1.040 146 T CA 1.167 63.279 62.100 0.019 0.000 1.141 146 T CB -0.356 68.547 68.868 0.058 0.000 0.868 146 T HN 0.284 nan 8.240 nan 0.000 0.444 147 A N 1.551 124.363 122.820 -0.013 0.000 1.908 147 A HA 0.090 4.411 4.320 0.001 0.000 0.218 147 A C 2.619 180.083 177.584 -0.199 0.000 1.181 147 A CA 1.902 53.899 52.037 -0.066 0.000 0.627 147 A CB -1.059 17.925 19.000 -0.028 0.000 0.818 147 A HN 0.516 nan 8.150 nan 0.000 0.445 148 A N -0.579 122.139 122.820 -0.170 0.000 1.929 148 A HA -0.084 4.237 4.320 0.001 0.000 0.216 148 A C 2.200 179.683 177.584 -0.168 0.000 1.176 148 A CA 1.633 53.537 52.037 -0.222 0.000 0.628 148 A CB -0.416 18.495 19.000 -0.148 0.000 0.816 148 A HN 0.554 nan 8.150 nan 0.000 0.444 149 R N -0.198 120.252 120.500 -0.083 0.000 2.075 149 R HA -0.034 4.306 4.340 0.001 0.000 0.232 149 R C 1.869 178.215 176.300 0.077 0.000 1.126 149 R CA 1.583 57.668 56.100 -0.026 0.000 0.963 149 R CB -0.431 29.835 30.300 -0.057 0.000 0.858 149 R HN 0.516 nan 8.270 nan 0.000 0.435 150 I N 0.674 121.302 120.570 0.096 0.000 2.163 150 I HA -0.311 3.860 4.170 0.001 0.000 0.243 150 I C 2.476 178.560 176.117 -0.055 0.000 1.085 150 I CA 1.516 62.868 61.300 0.088 0.000 1.347 150 I CB -0.375 37.643 38.000 0.030 0.000 1.044 150 I HN 0.351 nan 8.210 nan 0.000 0.408 151 A N 0.485 123.113 122.820 -0.319 0.000 1.902 151 A HA -0.166 4.154 4.320 0.001 0.000 0.217 151 A C 2.517 179.990 177.584 -0.185 0.000 1.181 151 A CA 1.845 53.568 52.037 -0.523 0.000 0.623 151 A CB -0.844 17.427 19.000 -1.215 0.000 0.818 151 A HN 0.451 nan 8.150 nan 0.000 0.443 152 A N -0.464 122.275 122.820 -0.134 0.000 1.933 152 A HA -0.134 4.187 4.320 0.001 0.000 0.218 152 A C 1.703 179.293 177.584 0.011 0.000 1.175 152 A CA 1.978 53.984 52.037 -0.052 0.000 0.628 152 A CB -0.337 18.636 19.000 -0.045 0.000 0.814 152 A HN 0.453 nan 8.150 nan 0.000 0.444 153 D N -1.162 119.272 120.400 0.057 0.000 2.379 153 D HA 0.187 4.827 4.640 0.001 0.000 0.218 153 D C 0.230 176.573 176.300 0.072 0.000 1.006 153 D CA 0.403 54.462 54.000 0.098 0.000 0.893 153 D CB 0.115 41.052 40.800 0.228 0.000 1.019 153 D HN 0.315 nan 8.370 nan 0.000 0.503 154 L N 1.491 122.750 121.223 0.061 0.000 2.297 154 L HA 0.307 4.647 4.340 0.001 0.000 0.277 154 L C 1.089 178.002 176.870 0.071 0.000 1.040 154 L CA -0.482 54.385 54.840 0.045 0.000 0.867 154 L CB 1.626 43.701 42.059 0.026 0.000 1.244 154 L HN -0.337 nan 8.230 nan 0.000 0.433 155 K N 1.221 121.656 120.400 0.058 0.000 2.152 155 K HA -0.153 4.167 4.320 0.001 0.000 0.206 155 K C 1.607 178.253 176.600 0.077 0.000 1.048 155 K CA 1.298 57.625 56.287 0.066 0.000 0.933 155 K CB -0.071 32.456 32.500 0.044 0.000 0.721 155 K HN 0.366 nan 8.250 nan 0.000 0.447 156 N N -0.501 118.238 118.700 0.066 0.000 2.381 156 N HA -0.056 4.684 4.740 0.001 0.000 0.182 156 N C -0.729 174.835 175.510 0.090 0.000 1.025 156 N CA 0.332 53.421 53.050 0.065 0.000 0.888 156 N CB 0.294 38.809 38.487 0.046 0.000 0.965 156 N HN -0.136 nan 8.380 nan 0.000 0.438 157 V N 1.628 121.614 119.914 0.121 0.000 2.408 157 V HA 0.065 4.186 4.120 0.001 0.000 0.267 157 V C 1.238 177.441 176.094 0.182 0.000 1.047 157 V CA -0.265 62.127 62.300 0.154 0.000 0.937 157 V CB 1.304 33.232 31.823 0.176 0.000 0.999 157 V HN 0.113 nan 8.190 nan 0.000 0.472 158 V N 2.089 122.016 119.914 0.021 0.000 3.661 158 V HA 0.768 4.889 4.120 0.001 0.000 0.271 158 V C 0.710 176.405 176.094 -0.666 0.000 1.315 158 V CA 0.895 63.119 62.300 -0.127 0.000 1.072 158 V CB -0.015 31.806 31.823 -0.003 0.000 0.830 158 V HN 0.949 nan 8.190 nan 0.000 0.443 159 G N -0.613 107.699 108.800 -0.813 0.000 2.342 159 G HA2 0.587 4.547 3.960 0.001 0.000 0.297 159 G HA3 0.587 4.547 3.960 0.001 0.000 0.297 159 G C -1.806 172.843 174.900 -0.418 0.000 1.313 159 G CA 0.019 44.375 45.100 -1.240 0.000 0.830 159 G HN 0.336 nan 8.290 nan 0.000 0.506 163 A N 4.014 126.966 122.820 0.220 0.000 2.387 163 A HA 0.188 4.509 4.320 0.001 0.000 0.234 163 A C 0.732 178.372 177.584 0.094 0.000 1.253 163 A CA -0.272 51.871 52.037 0.176 0.000 0.894 163 A CB -0.143 19.031 19.000 0.290 0.000 0.963 163 A HN 0.361 nan 8.150 nan 0.000 0.508 164 N N 1.699 120.444 118.700 0.076 0.000 2.452 164 N HA 0.083 4.823 4.740 0.001 0.000 0.266 164 N C -1.728 173.803 175.510 0.035 0.000 1.209 164 N CA -1.558 51.518 53.050 0.044 0.000 0.929 164 N CB 1.238 39.749 38.487 0.039 0.000 1.063 164 N HN 0.116 nan 8.380 nan 0.000 0.472 165 P HA -0.008 nan 4.420 nan 0.000 0.241 165 P C -0.214 177.088 177.300 0.002 0.000 1.191 165 P CA 0.145 63.252 63.100 0.011 0.000 0.771 165 P CB 0.196 31.893 31.700 -0.004 0.000 0.929 166 D N 0.678 121.079 120.400 0.001 0.000 2.371 166 D HA -0.023 4.618 4.640 0.001 0.000 0.256 166 D C 1.113 177.406 176.300 -0.013 0.000 1.193 166 D CA -0.286 53.709 54.000 -0.009 0.000 0.881 166 D CB 0.386 41.183 40.800 -0.004 0.000 1.143 166 D HN -0.176 nan 8.370 nan 0.000 0.473 167 I N 3.637 124.188 120.570 -0.032 0.000 2.454 167 I HA -0.184 3.987 4.170 0.001 0.000 0.254 167 I C 1.378 177.480 176.117 -0.025 0.000 1.156 167 I CA 1.209 62.486 61.300 -0.038 0.000 1.433 167 I CB -0.051 37.898 38.000 -0.085 0.000 1.082 167 I HN 0.404 nan 8.210 nan 0.000 0.432 168 D N -0.210 120.177 120.400 -0.022 0.000 2.117 168 D HA -0.230 4.411 4.640 0.001 0.000 0.198 168 D C 1.992 178.287 176.300 -0.009 0.000 0.982 168 D CA 1.210 55.201 54.000 -0.016 0.000 0.828 168 D CB -0.055 40.736 40.800 -0.014 0.000 0.967 168 D HN 0.474 nan 8.370 nan 0.000 0.464 169 Q N 0.703 120.501 119.800 -0.003 0.000 2.050 169 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 169 Q C 2.235 178.240 176.000 0.008 0.000 0.980 169 Q CA 1.177 56.983 55.803 0.005 0.000 0.840 169 Q CB -0.300 28.446 28.738 0.013 0.000 0.898 169 Q HN 0.260 nan 8.270 nan 0.000 0.424 170 I N 0.641 121.216 120.570 0.008 0.000 2.151 170 I HA -0.306 3.865 4.170 0.001 0.000 0.243 170 I C 2.073 178.188 176.117 -0.004 0.000 1.080 170 I CA 1.777 63.082 61.300 0.009 0.000 1.339 170 I CB -0.433 37.573 38.000 0.011 0.000 1.039 170 I HN 0.410 nan 8.210 nan 0.000 0.409 171 D N 0.521 120.916 120.400 -0.009 0.000 2.092 171 D HA -0.201 4.440 4.640 0.001 0.000 0.193 171 D C 2.381 178.673 176.300 -0.014 0.000 0.994 171 D CA 1.407 55.398 54.000 -0.014 0.000 0.828 171 D CB 0.120 40.911 40.800 -0.015 0.000 0.963 171 D HN 0.016 nan 8.370 nan 0.000 0.450 172 R N -0.269 120.224 120.500 -0.011 0.000 2.073 172 R HA -0.006 4.334 4.340 0.001 0.000 0.229 172 R C 2.429 178.722 176.300 -0.012 0.000 1.120 172 R CA 1.219 57.312 56.100 -0.013 0.000 0.967 172 R CB -1.135 29.158 30.300 -0.011 0.000 0.862 172 R HN 0.295 nan 8.270 nan 0.000 0.436 173 T N 1.314 115.867 114.554 -0.001 0.000 2.720 173 T HA -0.100 4.250 4.350 0.001 0.000 0.268 173 T C 2.047 176.750 174.700 0.005 0.000 1.037 173 T CA 1.510 63.614 62.100 0.008 0.000 1.144 173 T CB -0.206 68.681 68.868 0.032 0.000 0.864 173 T HN -0.031 nan 8.240 nan 0.000 0.444 174 V N 1.003 120.915 119.914 -0.004 0.000 2.307 174 V HA -0.159 3.961 4.120 0.001 0.000 0.245 174 V C 2.702 178.785 176.094 -0.018 0.000 1.045 174 V CA 2.002 64.293 62.300 -0.015 0.000 1.024 174 V CB -0.824 30.979 31.823 -0.034 0.000 0.651 174 V HN 0.503 nan 8.190 nan 0.000 0.449 175 S N -0.362 115.326 115.700 -0.021 0.000 2.348 175 S HA -0.145 4.325 4.470 0.001 0.000 0.221 175 S C 1.922 176.502 174.600 -0.032 0.000 1.033 175 S CA 1.850 60.036 58.200 -0.023 0.000 1.010 175 S CB -0.302 62.885 63.200 -0.021 0.000 0.891 175 S HN 0.484 nan 8.310 nan 0.000 0.442 176 L N 0.984 122.183 121.223 -0.039 0.000 2.131 176 L HA -0.016 4.325 4.340 0.001 0.000 0.206 176 L C 2.969 179.783 176.870 -0.093 0.000 1.087 176 L CA 1.520 56.325 54.840 -0.058 0.000 0.767 176 L CB -1.129 40.896 42.059 -0.056 0.000 0.917 176 L HN 0.538 nan 8.230 nan 0.000 0.441 177 T N -2.535 111.956 114.554 -0.105 0.000 2.777 177 T HA -0.188 4.163 4.350 0.001 0.000 0.266 177 T C 1.860 176.484 174.700 -0.126 0.000 1.040 177 T CA 0.951 62.925 62.100 -0.210 0.000 1.141 177 T CB -0.189 68.554 68.868 -0.208 0.000 0.868 177 T HN 0.197 nan 8.240 nan 0.000 0.444 178 K N 0.909 121.289 120.400 -0.033 0.000 2.148 178 K HA 0.013 4.333 4.320 0.001 0.000 0.204 178 K C 2.800 179.384 176.600 -0.028 0.000 1.050 178 K CA 1.057 57.340 56.287 -0.007 0.000 0.942 178 K CB -0.135 32.363 32.500 -0.004 0.000 0.724 178 K HN 0.496 nan 8.250 nan 0.000 0.446 179 Q N -0.036 119.739 119.800 -0.042 0.000 2.124 179 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 179 Q C 2.100 178.070 176.000 -0.051 0.000 0.977 179 Q CA 1.460 57.238 55.803 -0.041 0.000 0.850 179 Q CB -0.084 28.630 28.738 -0.041 0.000 0.901 179 Q HN 0.332 nan 8.270 nan 0.000 0.429 180 A N 0.718 123.490 122.820 -0.080 0.000 1.968 180 A HA -0.037 4.284 4.320 0.001 0.000 0.217 180 A C 1.112 178.653 177.584 -0.071 0.000 1.169 180 A CA 0.601 52.584 52.037 -0.090 0.000 0.638 180 A CB 0.180 19.095 19.000 -0.142 0.000 0.812 180 A HN 0.152 nan 8.150 nan 0.000 0.446 181 R N -0.725 119.738 120.500 -0.062 0.000 2.659 181 R HA 0.180 4.520 4.340 0.001 0.000 0.290 181 R C 0.757 177.078 176.300 0.034 0.000 1.253 181 R CA 0.582 56.677 56.100 -0.007 0.000 1.010 181 R CB 0.847 31.150 30.300 0.004 0.000 1.236 181 R HN 0.291 nan 8.270 nan 0.000 0.413 182 S N 1.698 117.409 115.700 0.018 0.000 2.419 182 S HA -0.184 4.287 4.470 0.001 0.000 0.235 182 S C 1.054 175.665 174.600 0.018 0.000 1.019 182 S CA 1.585 59.791 58.200 0.011 0.000 0.982 182 S CB -0.066 63.132 63.200 -0.003 0.000 0.789 182 S HN 0.783 nan 8.310 nan 0.000 0.490 183 D N -0.313 120.107 120.400 0.034 0.000 2.340 183 D HA 0.118 4.759 4.640 0.001 0.000 0.217 183 D C 0.049 176.365 176.300 0.027 0.000 1.081 183 D CA -0.755 53.255 54.000 0.017 0.000 0.842 183 D CB -0.838 39.966 40.800 0.007 0.000 0.934 183 D HN 0.393 nan 8.370 nan 0.000 0.511 184 F N 1.788 121.681 119.950 -0.095 0.000 2.578 184 F HA 0.134 4.662 4.527 0.001 0.000 0.376 184 F C 0.543 176.194 175.800 -0.248 0.000 1.085 184 F CA -0.118 57.802 58.000 -0.134 0.000 1.260 184 F CB 0.476 39.411 39.000 -0.108 0.000 1.095 184 F HN -0.187 nan 8.300 nan 0.000 0.573 185 M N 6.213 125.311 119.600 -0.836 0.000 2.318 185 M HA 0.402 4.883 4.480 0.001 0.000 0.347 185 M C -0.977 174.665 176.300 -1.097 0.000 1.175 185 M CA -0.724 53.938 55.300 -1.064 0.000 1.075 185 M CB 1.412 33.030 32.600 -1.635 0.000 1.614 185 M HN 0.235 nan 8.290 nan 0.000 0.456 186 V N 3.183 122.528 119.914 -0.949 0.000 2.488 186 V HA 0.454 4.574 4.120 0.001 0.000 0.293 186 V C -1.104 174.670 176.094 -0.533 0.000 1.027 186 V CA -0.818 61.158 62.300 -0.539 0.000 0.862 186 V CB 1.809 33.514 31.823 -0.196 0.000 1.008 186 V HN 0.752 nan 8.190 nan 0.000 0.428 187 W N 1.655 122.894 121.300 -0.101 0.000 2.666 187 W HA 0.518 5.179 4.660 0.001 0.000 0.334 187 W C 0.564 177.073 176.519 -0.016 0.000 1.051 187 W CA -0.795 56.504 57.345 -0.076 0.000 1.224 187 W CB 2.141 31.548 29.460 -0.087 0.000 1.405 187 W HN 0.504 nan 8.180 nan 0.000 0.513 188 S N 0.785 116.615 115.700 0.216 0.000 2.562 188 S HA 0.287 4.757 4.470 0.001 0.000 0.281 188 S C 1.016 175.712 174.600 0.160 0.000 1.333 188 S CA 0.425 58.715 58.200 0.149 0.000 1.052 188 S CB 0.604 63.864 63.200 0.101 0.000 0.884 188 S HN 0.631 nan 8.310 nan 0.000 0.506 189 G N 3.742 112.629 108.800 0.145 0.000 3.337 189 G HA2 0.194 4.155 3.960 0.001 0.000 0.246 189 G HA3 0.194 4.155 3.960 0.001 0.000 0.246 189 G C -0.066 174.894 174.900 0.100 0.000 1.131 189 G CA -0.360 44.818 45.100 0.130 0.000 0.773 189 G HN 0.642 nan 8.290 nan 0.000 0.544 190 N N 0.587 119.328 118.700 0.068 0.000 2.410 190 N HA 0.148 4.888 4.740 0.001 0.000 0.287 190 N C -0.277 175.256 175.510 0.039 0.000 1.044 190 N CA -0.558 52.492 53.050 0.001 0.000 0.881 190 N CB 2.255 40.725 38.487 -0.028 0.000 1.405 190 N HN -0.136 nan 8.380 nan 0.000 0.490 191 D N 0.653 121.079 120.400 0.044 0.000 2.133 191 D HA -0.190 4.450 4.640 0.001 0.000 0.195 191 D C 0.870 177.245 176.300 0.125 0.000 0.997 191 D CA 1.631 55.691 54.000 0.099 0.000 0.840 191 D CB 0.175 41.060 40.800 0.142 0.000 0.947 191 D HN 0.658 nan 8.370 nan 0.000 0.452 192 D N -0.361 120.100 120.400 0.102 0.000 2.336 192 D HA -0.077 4.563 4.640 0.001 0.000 0.229 192 D C 1.309 177.762 176.300 0.255 0.000 1.061 192 D CA 0.225 54.338 54.000 0.189 0.000 0.875 192 D CB -0.022 40.849 40.800 0.118 0.000 0.904 192 D HN 0.013 nan 8.370 nan 0.000 0.525 193 R N -0.553 120.051 120.500 0.173 0.000 2.404 193 R HA 0.180 4.520 4.340 0.001 0.000 0.237 193 R C 1.434 177.804 176.300 0.116 0.000 0.907 193 R CA 0.219 56.429 56.100 0.183 0.000 1.063 193 R CB -0.337 30.030 30.300 0.112 0.000 1.134 193 R HN 0.173 nan 8.270 nan 0.000 0.529 194 T N 1.797 116.406 114.554 0.091 0.000 2.635 194 T HA -0.202 4.148 4.350 0.001 0.000 0.267 194 T C 1.465 176.097 174.700 -0.114 0.000 1.040 194 T CA 1.732 63.841 62.100 0.015 0.000 1.156 194 T CB -0.371 68.528 68.868 0.052 0.000 0.863 194 T HN 0.189 nan 8.240 nan 0.000 0.430 195 F N 1.092 120.847 119.950 -0.324 0.000 2.095 195 F HA -0.182 4.346 4.527 0.001 0.000 0.298 195 F C 2.009 177.452 175.800 -0.596 0.000 1.104 195 F CA 1.175 58.832 58.000 -0.571 0.000 1.232 195 F CB -0.646 37.775 39.000 -0.965 0.000 0.987 195 F HN 0.175 nan 8.300 nan 0.000 0.475 196 Y N -0.073 120.037 120.300 -0.316 0.000 2.242 196 Y HA -0.148 4.402 4.550 0.001 0.000 0.291 196 Y C 2.365 178.079 175.900 -0.310 0.000 1.137 196 Y CA 1.462 59.366 58.100 -0.326 0.000 1.181 196 Y CB -0.962 37.431 38.460 -0.112 0.000 0.989 196 Y HN 0.217 nan 8.280 nan 0.000 0.527 197 L N -0.673 120.473 121.223 -0.130 0.000 2.093 197 L HA -0.169 4.172 4.340 0.001 0.000 0.208 197 L C 1.961 178.664 176.870 -0.279 0.000 1.085 197 L CA 1.260 56.018 54.840 -0.137 0.000 0.755 197 L CB -0.370 41.650 42.059 -0.065 0.000 0.904 197 L HN 0.182 nan 8.230 nan 0.000 0.435 198 L N -1.019 119.911 121.223 -0.489 0.000 2.012 198 L HA -0.297 4.044 4.340 0.001 0.000 0.210 198 L C 2.661 179.010 176.870 -0.868 0.000 1.073 198 L CA 1.507 55.849 54.840 -0.830 0.000 0.748 198 L CB -0.783 40.449 42.059 -1.378 0.000 0.891 198 L HN 0.423 nan 8.230 nan 0.000 0.431 199 C N -0.285 118.549 119.300 -0.778 0.000 2.422 199 C HA -0.126 4.335 4.460 0.001 0.000 0.279 199 C C 3.039 177.934 174.990 -0.157 0.000 1.305 199 C CA 0.647 59.442 59.018 -0.371 0.000 1.757 199 C CB -1.143 26.354 27.740 -0.404 0.000 1.962 199 C HN 0.606 nan 8.230 nan 0.000 0.499 200 A N -0.686 122.036 122.820 -0.164 0.000 2.119 200 A HA 0.356 4.676 4.320 0.001 0.000 0.217 200 A C 1.839 179.385 177.584 -0.063 0.000 1.153 200 A CA 1.680 53.669 52.037 -0.080 0.000 0.692 200 A CB -0.596 18.364 19.000 -0.066 0.000 0.799 200 A HN 1.238 nan 8.150 nan 0.000 0.458 201 G N -2.784 105.968 108.800 -0.082 0.000 2.175 201 G HA2 0.083 4.043 3.960 0.001 0.000 0.182 201 G HA3 0.083 4.043 3.960 0.001 0.000 0.182 201 G C 0.650 175.516 174.900 -0.057 0.000 1.003 201 G CA 0.113 45.193 45.100 -0.034 0.000 0.666 201 G HN 1.214 nan 8.290 nan 0.000 0.506 202 G N -0.667 108.068 108.800 -0.108 0.000 2.588 202 G HA2 0.484 4.445 3.960 0.001 0.000 0.278 202 G HA3 0.484 4.445 3.960 0.001 0.000 0.278 202 G C 0.231 175.080 174.900 -0.084 0.000 1.307 202 G CA 0.406 45.426 45.100 -0.133 0.000 1.016 202 G HN 0.079 nan 8.290 nan 0.000 0.503 203 D N -0.655 119.644 120.400 -0.169 0.000 2.469 203 D HA 0.324 4.965 4.640 0.001 0.000 0.213 203 D C 1.177 177.588 176.300 0.186 0.000 1.135 203 D CA 0.906 54.842 54.000 -0.107 0.000 0.834 203 D CB 1.428 41.887 40.800 -0.567 0.000 1.009 203 D HN 0.751 nan 8.370 nan 0.000 0.507 204 G N 0.318 109.242 108.800 0.207 0.000 2.240 204 G HA2 0.087 4.048 3.960 0.001 0.000 0.199 204 G HA3 0.087 4.048 3.960 0.001 0.000 0.199 204 G C -1.766 173.327 174.900 0.322 0.000 1.342 204 G CA -0.081 45.218 45.100 0.332 0.000 1.145 204 G HN 0.230 nan 8.290 nan 0.000 0.477 205 V N 0.161 120.301 119.914 0.376 0.000 2.969 205 V HA 0.698 4.819 4.120 0.001 0.000 0.304 205 V C -1.194 175.015 176.094 0.192 0.000 1.192 205 V CA -0.792 61.657 62.300 0.248 0.000 0.962 205 V CB 1.770 33.678 31.823 0.141 0.000 1.045 205 V HN 0.864 nan 8.190 nan 0.000 0.428 206 I N 5.309 125.943 120.570 0.106 0.000 2.330 206 I HA 0.455 4.626 4.170 0.001 0.000 0.286 206 I C 0.211 176.320 176.117 -0.012 0.000 1.025 206 I CA 0.104 61.390 61.300 -0.024 0.000 1.197 206 I CB 1.568 39.502 38.000 -0.110 0.000 1.358 206 I HN 0.624 nan 8.210 nan 0.000 0.467 207 S N 4.351 120.039 115.700 -0.020 0.000 2.549 207 S HA 0.470 4.940 4.470 0.001 0.000 0.297 207 S C 0.719 175.334 174.600 0.025 0.000 1.115 207 S CA -0.634 57.581 58.200 0.024 0.000 1.059 207 S CB 1.866 65.076 63.200 0.016 0.000 1.046 207 S HN 0.357 nan 8.310 nan 0.000 0.506 208 V N 4.486 124.458 119.914 0.096 0.000 2.575 208 V HA 0.001 4.122 4.120 0.001 0.000 0.242 208 V C 2.213 178.332 176.094 0.040 0.000 1.045 208 V CA 1.109 63.458 62.300 0.082 0.000 1.065 208 V CB -0.366 31.570 31.823 0.188 0.000 0.717 208 V HN 0.792 nan 8.190 nan 0.000 0.467 209 V N 1.547 121.512 119.914 0.084 0.000 2.469 209 V HA -0.245 3.875 4.120 0.001 0.000 0.251 209 V C 2.669 178.768 176.094 0.008 0.000 1.064 209 V CA 2.322 64.653 62.300 0.052 0.000 1.066 209 V CB -0.986 30.888 31.823 0.085 0.000 0.667 209 V HN 0.756 nan 8.190 nan 0.000 0.461 210 S N 0.183 115.876 115.700 -0.012 0.000 2.474 210 S HA -0.203 4.267 4.470 0.001 0.000 0.235 210 S C 1.576 176.121 174.600 -0.092 0.000 0.997 210 S CA 1.548 59.710 58.200 -0.063 0.000 0.949 210 S CB -0.872 62.279 63.200 -0.082 0.000 0.766 210 S HN 0.661 nan 8.310 nan 0.000 0.517 211 N N 1.404 120.065 118.700 -0.067 0.000 2.137 211 N HA -0.111 4.630 4.740 0.001 0.000 0.190 211 N C 1.712 177.211 175.510 -0.018 0.000 1.017 211 N CA 1.906 54.911 53.050 -0.076 0.000 0.859 211 N CB -0.293 38.148 38.487 -0.076 0.000 1.002 211 N HN 0.632 nan 8.380 nan 0.000 0.428 212 V N -4.592 115.336 119.914 0.024 0.000 3.212 212 V HA 0.513 4.634 4.120 0.001 0.000 0.244 212 V C 0.717 176.912 176.094 0.169 0.000 1.151 212 V CA 0.558 62.931 62.300 0.121 0.000 1.119 212 V CB 0.092 31.953 31.823 0.064 0.000 0.838 212 V HN 0.127 nan 8.190 nan 0.000 0.470 213 A N 1.607 124.454 122.820 0.045 0.000 3.201 213 A HA 0.650 4.971 4.320 0.001 0.000 0.312 213 A C -1.137 176.399 177.584 -0.080 0.000 1.011 213 A CA -0.908 51.133 52.037 0.007 0.000 0.987 213 A CB 0.050 19.063 19.000 0.022 0.000 1.060 213 A HN 0.420 nan 8.150 nan 0.000 0.505 214 P HA -0.166 nan 4.420 nan 0.000 0.216 214 P C 1.585 178.791 177.300 -0.157 0.000 1.153 214 P CA 1.261 64.222 63.100 -0.232 0.000 0.848 214 P CB 0.213 31.656 31.700 -0.428 0.000 0.787 215 K N -0.083 120.225 120.400 -0.154 0.000 2.097 215 K HA -0.158 4.162 4.320 0.001 0.000 0.206 215 K C 2.398 178.974 176.600 -0.039 0.000 1.049 215 K CA 1.528 57.764 56.287 -0.084 0.000 0.933 215 K CB -1.172 31.290 32.500 -0.062 0.000 0.717 215 K HN 0.151 nan 8.250 nan 0.000 0.442 216 Q N -0.497 119.285 119.800 -0.030 0.000 2.123 216 Q HA 0.131 4.472 4.340 0.001 0.000 0.199 216 Q C 2.249 178.250 176.000 0.000 0.000 0.966 216 Q CA 1.765 57.564 55.803 -0.007 0.000 0.845 216 Q CB -0.177 28.561 28.738 0.000 0.000 0.907 216 Q HN 0.316 nan 8.270 nan 0.000 0.439 217 M N -0.438 119.158 119.600 -0.006 0.000 2.175 217 M HA -0.086 4.395 4.480 0.001 0.000 0.264 217 M C 2.082 178.390 176.300 0.013 0.000 1.063 217 M CA 0.971 56.276 55.300 0.009 0.000 1.119 217 M CB -0.704 31.898 32.600 0.004 0.000 1.377 217 M HN 0.077 nan 8.290 nan 0.000 0.415 218 V N 0.415 120.329 119.914 0.000 0.000 2.332 218 V HA -0.277 3.843 4.120 0.001 0.000 0.248 218 V C 2.388 178.501 176.094 0.032 0.000 1.055 218 V CA 2.095 64.408 62.300 0.022 0.000 1.038 218 V CB -0.787 31.037 31.823 0.001 0.000 0.651 218 V HN 0.519 nan 8.190 nan 0.000 0.450 219 E N -0.127 120.084 120.200 0.019 0.000 2.072 219 E HA -0.232 4.119 4.350 0.001 0.000 0.191 219 E C 2.299 178.913 176.600 0.023 0.000 0.985 219 E CA 1.377 57.791 56.400 0.023 0.000 0.801 219 E CB -0.137 29.572 29.700 0.015 0.000 0.750 219 E HN 0.572 nan 8.360 nan 0.000 0.452 220 L N 0.536 121.772 121.223 0.021 0.000 2.013 220 L HA -0.287 4.054 4.340 0.001 0.000 0.212 220 L C 2.414 179.277 176.870 -0.010 0.000 1.073 220 L CA 1.864 56.722 54.840 0.030 0.000 0.753 220 L CB -0.271 41.815 42.059 0.045 0.000 0.890 220 L HN 0.386 nan 8.230 nan 0.000 0.432 221 C N -0.510 118.749 119.300 -0.067 0.000 2.476 221 C HA -0.021 4.439 4.460 0.001 0.000 0.278 221 C C 3.068 177.894 174.990 -0.274 0.000 1.274 221 C CA 0.478 59.328 59.018 -0.279 0.000 1.713 221 C CB -1.296 26.355 27.740 -0.149 0.000 2.039 221 C HN 0.733 nan 8.230 nan 0.000 0.484 222 A N 0.793 123.624 122.820 0.018 0.000 1.908 222 A HA -0.197 4.124 4.320 0.001 0.000 0.218 222 A C 2.112 179.755 177.584 0.098 0.000 1.181 222 A CA 1.748 53.870 52.037 0.141 0.000 0.627 222 A CB -0.482 18.588 19.000 0.116 0.000 0.818 222 A HN 0.618 nan 8.150 nan 0.000 0.445 223 E N -1.346 118.882 120.200 0.047 0.000 2.077 223 E HA -0.196 4.155 4.350 0.001 0.000 0.193 223 E C 1.845 178.456 176.600 0.018 0.000 0.989 223 E CA 1.418 57.842 56.400 0.040 0.000 0.800 223 E CB -0.499 29.225 29.700 0.040 0.000 0.746 223 E HN 0.810 nan 8.360 nan 0.000 0.452 224 Y N 0.539 120.780 120.300 -0.098 0.000 2.128 224 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 224 Y C 2.154 178.039 175.900 -0.024 0.000 1.154 224 Y CA 1.747 59.768 58.100 -0.132 0.000 1.149 224 Y CB -0.531 37.738 38.460 -0.319 0.000 0.976 224 Y HN -0.039 nan 8.280 nan 0.000 0.505 225 F N -0.534 119.502 119.950 0.144 0.000 2.293 225 F HA -0.177 4.351 4.527 0.001 0.000 0.300 225 F C 2.535 178.330 175.800 -0.008 0.000 1.086 225 F CA 0.688 58.744 58.000 0.094 0.000 1.375 225 F CB -0.341 38.732 39.000 0.123 0.000 1.045 225 F HN 0.167 nan 8.300 nan 0.000 0.516 226 S N -0.364 115.428 115.700 0.154 0.000 2.603 226 S HA 0.246 4.717 4.470 0.001 0.000 0.220 226 S C 1.590 176.182 174.600 -0.013 0.000 0.967 226 S CA 0.490 58.729 58.200 0.065 0.000 0.920 226 S CB 0.036 63.273 63.200 0.061 0.000 0.773 226 S HN 0.547 nan 8.310 nan 0.000 0.529 227 G N 1.511 110.254 108.800 -0.095 0.000 2.157 227 G HA2 -0.208 3.752 3.960 0.001 0.000 0.239 227 G HA3 -0.208 3.752 3.960 0.001 0.000 0.239 227 G C -0.205 174.610 174.900 -0.141 0.000 0.982 227 G CA -0.082 44.925 45.100 -0.154 0.000 0.650 227 G HN 0.535 nan 8.290 nan 0.000 0.527 228 N N 0.761 119.394 118.700 -0.112 0.000 3.229 228 N HA 0.325 5.065 4.740 0.001 0.000 0.275 228 N C 1.547 177.034 175.510 -0.038 0.000 1.225 228 N CA 0.019 53.036 53.050 -0.056 0.000 1.119 228 N CB 1.100 39.576 38.487 -0.017 0.000 1.392 228 N HN 0.425 nan 8.380 nan 0.000 0.520 229 L N 1.060 122.250 121.223 -0.054 0.000 2.012 229 L HA -0.186 4.154 4.340 0.001 0.000 0.210 229 L C 1.564 178.528 176.870 0.157 0.000 1.073 229 L CA 1.835 56.712 54.840 0.061 0.000 0.748 229 L CB 0.219 42.309 42.059 0.052 0.000 0.891 229 L HN 0.193 nan 8.230 nan 0.000 0.431 230 E N -0.086 120.157 120.200 0.072 0.000 2.150 230 E HA -0.200 4.150 4.350 0.001 0.000 0.193 230 E C 2.118 178.722 176.600 0.006 0.000 0.985 230 E CA 1.153 57.575 56.400 0.037 0.000 0.814 230 E CB -0.042 29.671 29.700 0.021 0.000 0.752 230 E HN 0.437 nan 8.360 nan 0.000 0.466 231 K N -0.063 120.347 120.400 0.017 0.000 2.097 231 K HA -0.044 4.276 4.320 0.001 0.000 0.205 231 K C 2.313 178.921 176.600 0.014 0.000 1.050 231 K CA 1.183 57.475 56.287 0.008 0.000 0.938 231 K CB -0.161 32.346 32.500 0.011 0.000 0.718 231 K HN -0.010 nan 8.250 nan 0.000 0.442 232 S N 0.860 116.599 115.700 0.065 0.000 2.368 232 S HA -0.150 4.320 4.470 0.001 0.000 0.224 232 S C 2.042 176.623 174.600 -0.033 0.000 1.029 232 S CA 1.104 59.370 58.200 0.109 0.000 0.988 232 S CB -0.075 63.305 63.200 0.300 0.000 0.838 232 S HN 0.219 nan 8.310 nan 0.000 0.462 233 R N 0.709 121.072 120.500 -0.227 0.000 2.105 233 R HA -0.087 4.253 4.340 0.001 0.000 0.239 233 R C 2.447 178.570 176.300 -0.296 0.000 1.135 233 R CA 1.805 57.467 56.100 -0.731 0.000 0.967 233 R CB -0.523 29.375 30.300 -0.671 0.000 0.861 233 R HN 0.444 nan 8.270 nan 0.000 0.442 234 E N -0.631 119.483 120.200 -0.144 0.000 2.077 234 E HA -0.104 4.246 4.350 0.001 0.000 0.193 234 E C 1.927 178.489 176.600 -0.065 0.000 0.989 234 E CA 1.261 57.611 56.400 -0.083 0.000 0.800 234 E CB -0.275 29.397 29.700 -0.047 0.000 0.746 234 E HN 0.379 nan 8.360 nan 0.000 0.452 235 V N 0.161 120.050 119.914 -0.043 0.000 2.295 235 V HA -0.231 3.890 4.120 0.001 0.000 0.246 235 V C 2.414 178.496 176.094 -0.019 0.000 1.049 235 V CA 2.446 64.735 62.300 -0.019 0.000 1.024 235 V CB -0.941 30.886 31.823 0.006 0.000 0.648 235 V HN 0.626 nan 8.190 nan 0.000 0.447 236 H N 0.808 119.798 119.070 -0.134 0.000 2.321 236 H HA -0.204 4.352 4.556 0.001 0.000 0.295 236 H C 2.436 177.695 175.328 -0.115 0.000 1.102 236 H CA 2.178 58.139 56.048 -0.145 0.000 1.266 236 H CB -0.039 29.543 29.762 -0.302 0.000 1.363 236 H HN 0.141 nan 8.280 nan 0.000 0.492 237 R N 0.661 121.016 120.500 -0.241 0.000 2.075 237 R HA -0.044 4.297 4.340 0.001 0.000 0.232 237 R C 2.370 178.573 176.300 -0.163 0.000 1.126 237 R CA 1.344 57.299 56.100 -0.241 0.000 0.963 237 R CB -0.301 29.927 30.300 -0.120 0.000 0.858 237 R HN 0.480 nan 8.270 nan 0.000 0.435 238 K N 0.542 120.879 120.400 -0.106 0.000 2.097 238 K HA -0.030 4.291 4.320 0.001 0.000 0.206 238 K C 2.060 178.622 176.600 -0.063 0.000 1.049 238 K CA 0.883 57.130 56.287 -0.065 0.000 0.933 238 K CB -0.096 32.380 32.500 -0.041 0.000 0.717 238 K HN 0.110 nan 8.250 nan 0.000 0.442 239 L N 0.742 121.919 121.223 -0.077 0.000 2.552 239 L HA -0.024 4.317 4.340 0.001 0.000 0.227 239 L C 2.466 179.296 176.870 -0.067 0.000 1.146 239 L CA 0.191 55.000 54.840 -0.052 0.000 0.858 239 L CB -0.227 41.816 42.059 -0.027 0.000 0.969 239 L HN 0.171 nan 8.230 nan 0.000 0.451 240 R N 1.088 121.511 120.500 -0.128 0.000 2.096 240 R HA -0.193 4.148 4.340 0.001 0.000 0.240 240 R C -0.499 175.780 176.300 -0.035 0.000 1.139 240 R CA 1.903 57.930 56.100 -0.121 0.000 0.952 240 R CB -1.164 29.043 30.300 -0.156 0.000 0.854 240 R HN 0.231 nan 8.270 nan 0.000 0.436 241 P HA -0.151 nan 4.420 nan 0.000 0.216 241 P C 1.314 178.626 177.300 0.021 0.000 1.150 241 P CA 0.858 63.959 63.100 0.002 0.000 0.837 241 P CB -0.118 31.580 31.700 -0.004 0.000 0.786 242 L N -1.413 119.821 121.223 0.019 0.000 2.056 242 L HA -0.062 4.278 4.340 0.001 0.000 0.207 242 L C 2.311 179.222 176.870 0.069 0.000 1.078 242 L CA 1.855 56.715 54.840 0.032 0.000 0.749 242 L CB -1.264 40.811 42.059 0.026 0.000 0.901 242 L HN -0.118 nan 8.230 nan 0.000 0.433 243 M N -0.899 118.754 119.600 0.088 0.000 2.108 243 M HA -0.210 4.271 4.480 0.001 0.000 0.261 243 M C 2.067 178.523 176.300 0.259 0.000 1.066 243 M CA 1.584 56.990 55.300 0.176 0.000 1.107 243 M CB -0.345 32.324 32.600 0.114 0.000 1.356 243 M HN 0.080 nan 8.290 nan 0.000 0.406 244 K N 0.287 120.780 120.400 0.155 0.000 2.062 244 K HA 0.039 4.360 4.320 0.001 0.000 0.205 244 K C 2.075 178.773 176.600 0.163 0.000 1.051 244 K CA 1.550 57.934 56.287 0.162 0.000 0.941 244 K CB -0.896 31.655 32.500 0.084 0.000 0.719 244 K HN 0.314 nan 8.250 nan 0.000 0.440 245 A N 1.366 124.242 122.820 0.093 0.000 1.972 245 A HA -0.087 4.234 4.320 0.001 0.000 0.219 245 A C 2.134 179.716 177.584 -0.004 0.000 1.169 245 A CA 1.115 53.178 52.037 0.043 0.000 0.635 245 A CB -0.624 18.388 19.000 0.020 0.000 0.810 245 A HN 0.207 nan 8.150 nan 0.000 0.446 246 L N -1.951 119.249 121.223 -0.038 0.000 2.610 246 L HA 0.028 4.368 4.340 0.001 0.000 0.232 246 L C 0.662 177.095 176.870 -0.728 0.000 1.149 246 L CA 0.450 55.099 54.840 -0.319 0.000 0.872 246 L CB -0.163 41.688 42.059 -0.345 0.000 0.992 246 L HN 0.423 nan 8.230 nan 0.000 0.447 247 F N -2.543 117.421 119.950 0.024 0.000 2.775 247 F HA 0.097 4.625 4.527 0.001 0.000 0.313 247 F C 1.654 177.468 175.800 0.023 0.000 1.121 247 F CA -0.235 57.781 58.000 0.027 0.000 1.206 247 F CB -0.042 38.978 39.000 0.033 0.000 1.052 247 F HN -0.167 nan 8.300 nan 0.000 0.524 248 V N -2.502 117.470 119.914 0.097 0.000 2.626 248 V HA -0.047 4.073 4.120 0.001 0.000 0.252 248 V C 0.585 176.711 176.094 0.054 0.000 1.067 248 V CA 1.215 63.559 62.300 0.073 0.000 1.081 248 V CB -0.577 31.271 31.823 0.043 0.000 0.686 248 V HN 0.231 nan 8.190 nan 0.000 0.468 249 E N -0.292 119.926 120.200 0.030 0.000 2.359 249 E HA 0.431 4.781 4.350 0.001 0.000 0.266 249 E C -0.599 176.019 176.600 0.030 0.000 0.920 249 E CA -0.871 55.546 56.400 0.027 0.000 0.788 249 E CB 1.651 31.355 29.700 0.006 0.000 1.279 249 E HN 0.130 nan 8.360 nan 0.000 0.438 250 T N 2.066 116.647 114.554 0.045 0.000 2.866 250 T HA -0.067 4.284 4.350 0.001 0.000 0.293 250 T C 0.317 175.030 174.700 0.022 0.000 1.005 250 T CA 0.313 62.453 62.100 0.067 0.000 1.162 250 T CB -0.145 68.755 68.868 0.052 0.000 0.968 250 T HN 0.364 nan 8.240 nan 0.000 0.530 251 N N 4.644 123.367 118.700 0.038 0.000 2.458 251 N HA -0.000 4.740 4.740 0.001 0.000 0.258 251 N C -1.814 173.701 175.510 0.008 0.000 1.219 251 N CA -1.269 51.747 53.050 -0.057 0.000 0.902 251 N CB 0.864 39.353 38.487 0.004 0.000 1.076 251 N HN 0.309 nan 8.380 nan 0.000 0.455 252 P HA 0.185 nan 4.420 nan 0.000 0.254 252 P C 1.095 178.357 177.300 -0.064 0.000 1.620 252 P CA -0.044 63.017 63.100 -0.065 0.000 1.050 252 P CB 0.063 31.741 31.700 -0.038 0.000 1.539 253 I N 1.151 121.691 120.570 -0.050 0.000 2.127 253 I HA -0.158 4.012 4.170 0.001 0.000 0.241 253 I C -0.565 175.518 176.117 -0.057 0.000 1.075 253 I CA 1.740 63.019 61.300 -0.035 0.000 1.334 253 I CB -1.819 36.171 38.000 -0.018 0.000 1.040 253 I HN 0.070 nan 8.210 nan 0.000 0.405 254 P HA -0.130 nan 4.420 nan 0.000 0.216 254 P C 1.994 179.232 177.300 -0.103 0.000 1.153 254 P CA 1.031 64.070 63.100 -0.102 0.000 0.844 254 P CB 0.043 31.651 31.700 -0.153 0.000 0.787 255 V N 0.052 119.880 119.914 -0.143 0.000 2.515 255 V HA -0.233 3.887 4.120 0.001 0.000 0.250 255 V C 2.084 178.139 176.094 -0.065 0.000 1.058 255 V CA 1.902 64.135 62.300 -0.112 0.000 1.064 255 V CB -0.804 30.937 31.823 -0.136 0.000 0.675 255 V HN 0.047 nan 8.190 nan 0.000 0.461 256 K N -0.168 120.199 120.400 -0.056 0.000 2.057 256 K HA -0.063 4.257 4.320 0.001 0.000 0.206 256 K C 2.275 178.868 176.600 -0.012 0.000 1.050 256 K CA 1.328 57.597 56.287 -0.030 0.000 0.935 256 K CB -0.409 32.079 32.500 -0.020 0.000 0.715 256 K HN 0.554 nan 8.250 nan 0.000 0.439 257 A N 1.587 124.397 122.820 -0.017 0.000 1.908 257 A HA -0.172 4.148 4.320 0.001 0.000 0.218 257 A C 2.353 179.935 177.584 -0.003 0.000 1.181 257 A CA 1.998 54.030 52.037 -0.008 0.000 0.627 257 A CB -0.658 18.334 19.000 -0.013 0.000 0.818 257 A HN 0.354 nan 8.150 nan 0.000 0.445 258 A N -0.334 122.479 122.820 -0.012 0.000 1.877 258 A HA -0.037 4.283 4.320 0.001 0.000 0.216 258 A C 2.168 179.771 177.584 0.031 0.000 1.186 258 A CA 1.499 53.538 52.037 0.002 0.000 0.620 258 A CB -0.629 18.365 19.000 -0.010 0.000 0.822 258 A HN 0.469 nan 8.150 nan 0.000 0.443 259 L N 0.068 121.309 121.223 0.031 0.000 2.083 259 L HA -0.208 4.133 4.340 0.001 0.000 0.209 259 L C 2.619 179.556 176.870 0.112 0.000 1.083 259 L CA 1.500 56.394 54.840 0.090 0.000 0.752 259 L CB -0.584 41.496 42.059 0.035 0.000 0.899 259 L HN 0.630 nan 8.230 nan 0.000 0.433 260 N N 0.806 119.537 118.700 0.053 0.000 2.106 260 N HA -0.183 4.558 4.740 0.001 0.000 0.188 260 N C 2.045 177.562 175.510 0.012 0.000 1.029 260 N CA 1.153 54.223 53.050 0.032 0.000 0.848 260 N CB 0.002 38.501 38.487 0.019 0.000 1.007 260 N HN 0.299 nan 8.380 nan 0.000 0.423 261 L N 0.578 121.808 121.223 0.012 0.000 2.081 261 L HA -0.157 4.184 4.340 0.001 0.000 0.212 261 L C 2.338 179.202 176.870 -0.012 0.000 1.080 261 L CA 1.247 56.087 54.840 -0.001 0.000 0.754 261 L CB -0.240 41.821 42.059 0.004 0.000 0.893 261 L HN 0.288 nan 8.230 nan 0.000 0.433 262 M N -1.260 118.348 119.600 0.013 0.000 2.618 262 M HA 0.117 4.597 4.480 0.001 0.000 0.240 262 M C 1.251 177.448 176.300 -0.172 0.000 1.123 262 M CA 0.778 56.066 55.300 -0.021 0.000 1.060 262 M CB 0.305 32.978 32.600 0.122 0.000 1.535 262 M HN 0.393 nan 8.290 nan 0.000 0.507 263 G N -0.117 108.609 108.800 -0.124 0.000 2.132 263 G HA2 -0.266 3.694 3.960 0.001 0.000 0.234 263 G HA3 -0.266 3.694 3.960 0.001 0.000 0.234 263 G C 0.376 175.115 174.900 -0.270 0.000 0.989 263 G CA -0.114 44.869 45.100 -0.195 0.000 0.676 263 G HN 0.457 nan 8.290 nan 0.000 0.522 264 F N 0.362 120.253 119.950 -0.098 0.000 2.262 264 F HA 0.416 4.943 4.527 0.001 0.000 0.292 264 F C 1.799 177.561 175.800 -0.063 0.000 1.081 264 F CA 1.375 59.313 58.000 -0.102 0.000 1.355 264 F CB 0.186 39.108 39.000 -0.130 0.000 1.069 264 F HN 0.428 nan 8.300 nan 0.000 0.506 265 I N -3.741 116.911 120.570 0.138 0.000 3.174 265 I HA 0.465 4.636 4.170 0.001 0.000 0.313 265 I C -0.777 175.366 176.117 0.043 0.000 1.155 265 I CA -1.212 60.134 61.300 0.076 0.000 0.977 265 I CB 1.558 39.592 38.000 0.057 0.000 1.248 265 I HN -0.369 nan 8.210 nan 0.000 0.453 266 E N 2.343 122.567 120.200 0.039 0.000 2.366 266 E HA 0.096 4.446 4.350 0.001 0.000 0.266 266 E C -0.794 175.832 176.600 0.043 0.000 1.051 266 E CA -0.060 56.363 56.400 0.039 0.000 0.884 266 E CB 0.967 30.698 29.700 0.050 0.000 1.006 266 E HN 0.645 nan 8.360 nan 0.000 0.417 267 N N 2.556 121.278 118.700 0.038 0.000 3.124 267 N HA -0.003 4.738 4.740 0.001 0.000 0.284 267 N C -0.719 174.824 175.510 0.055 0.000 1.209 267 N CA 0.104 53.176 53.050 0.036 0.000 1.149 267 N CB 0.291 38.791 38.487 0.023 0.000 1.434 267 N HN 0.346 nan 8.380 nan 0.000 0.529 268 E N 2.968 123.223 120.200 0.091 0.000 2.224 268 E HA 0.355 4.705 4.350 0.001 0.000 0.265 268 E C -1.422 175.324 176.600 0.242 0.000 0.878 268 E CA -0.640 55.845 56.400 0.142 0.000 0.759 268 E CB 1.179 30.980 29.700 0.169 0.000 1.164 268 E HN 0.331 nan 8.360 nan 0.000 0.414 269 L N 2.516 123.852 121.223 0.187 0.000 2.283 269 L HA 0.619 4.959 4.340 0.001 0.000 0.259 269 L C -0.255 176.668 176.870 0.088 0.000 1.027 269 L CA -0.822 54.153 54.840 0.224 0.000 0.828 269 L CB 1.833 43.964 42.059 0.121 0.000 1.380 269 L HN 0.443 nan 8.230 nan 0.000 0.425 270 R N 0.505 121.028 120.500 0.038 0.000 2.460 270 R HA 0.585 4.926 4.340 0.001 0.000 0.303 270 R C -1.092 175.185 176.300 -0.039 0.000 0.968 270 R CA -0.929 55.113 56.100 -0.096 0.000 0.889 270 R CB 1.310 31.473 30.300 -0.230 0.000 1.123 270 R HN 0.435 nan 8.270 nan 0.000 0.455 271 L N 4.537 125.729 121.223 -0.052 0.000 2.559 271 L HA -0.010 4.331 4.340 0.001 0.000 0.282 271 L C -0.896 175.952 176.870 -0.036 0.000 1.232 271 L CA -0.627 54.191 54.840 -0.036 0.000 0.885 271 L CB 0.370 42.405 42.059 -0.040 0.000 1.131 271 L HN 0.505 nan 8.230 nan 0.000 0.498 272 P HA 0.100 nan 4.420 nan 0.000 0.253 272 P C 0.049 177.343 177.300 -0.010 0.000 1.260 272 P CA 0.243 63.331 63.100 -0.021 0.000 0.800 272 P CB 0.280 31.965 31.700 -0.025 0.000 1.162 273 L N 0.785 122.007 121.223 -0.001 0.000 2.418 273 L HA 0.391 4.731 4.340 0.001 0.000 0.265 273 L C 0.691 177.568 176.870 0.012 0.000 1.143 273 L CA -0.780 54.066 54.840 0.011 0.000 0.809 273 L CB 1.245 43.321 42.059 0.028 0.000 1.124 273 L HN -0.175 nan 8.230 nan 0.000 0.456 274 V N -0.426 119.496 119.914 0.013 0.000 3.114 274 V HA 0.619 4.739 4.120 0.001 0.000 0.308 274 V C -2.696 173.407 176.094 0.014 0.000 1.168 274 V CA -2.351 59.956 62.300 0.012 0.000 1.015 274 V CB 1.566 33.392 31.823 0.005 0.000 1.050 274 V HN 0.500 nan 8.190 nan 0.000 0.433 275 P HA 0.302 nan 4.420 nan 0.000 0.269 275 P C 0.021 177.324 177.300 0.006 0.000 1.217 275 P CA 0.501 63.609 63.100 0.013 0.000 0.783 275 P CB 0.223 31.931 31.700 0.014 0.000 0.898 276 A N 2.256 125.077 122.820 0.001 0.000 2.520 276 A HA 0.307 4.627 4.320 0.001 0.000 0.235 276 A C 0.830 178.414 177.584 0.000 0.000 1.065 276 A CA 0.158 52.194 52.037 -0.003 0.000 0.764 276 A CB -0.652 18.342 19.000 -0.010 0.000 1.002 276 A HN 0.634 nan 8.150 nan 0.000 0.502 277 S N 1.155 116.855 115.700 0.001 0.000 2.589 277 S HA 0.413 4.883 4.470 0.001 0.000 0.265 277 S C 1.360 175.960 174.600 0.001 0.000 1.342 277 S CA 0.488 58.690 58.200 0.002 0.000 1.005 277 S CB 0.625 63.828 63.200 0.004 0.000 0.909 277 S HN 1.321 nan 8.310 nan 0.000 0.555 278 E N 0.967 121.168 120.200 0.002 0.000 2.085 278 E HA -0.166 4.184 4.350 0.001 0.000 0.194 278 E C 2.116 178.717 176.600 0.002 0.000 0.994 278 E CA 1.936 58.337 56.400 0.001 0.000 0.801 278 E CB -1.242 28.459 29.700 0.001 0.000 0.743 278 E HN 0.732 nan 8.360 nan 0.000 0.453 279 K N -0.082 120.320 120.400 0.003 0.000 2.097 279 K HA -0.128 4.193 4.320 0.001 0.000 0.206 279 K C 2.596 179.198 176.600 0.003 0.000 1.049 279 K CA 1.981 58.271 56.287 0.004 0.000 0.933 279 K CB -1.230 31.273 32.500 0.006 0.000 0.717 279 K HN 0.616 nan 8.250 nan 0.000 0.442 280 T N 0.542 115.098 114.554 0.002 0.000 2.746 280 T HA -0.061 4.289 4.350 0.001 0.000 0.267 280 T C 1.820 176.518 174.700 -0.004 0.000 1.039 280 T CA 1.593 63.693 62.100 -0.001 0.000 1.142 280 T CB -0.294 68.571 68.868 -0.005 0.000 0.866 280 T HN 0.214 nan 8.240 nan 0.000 0.444 281 V N 1.290 121.202 119.914 -0.003 0.000 2.358 281 V HA -0.131 3.990 4.120 0.001 0.000 0.246 281 V C 2.513 178.606 176.094 -0.002 0.000 1.047 281 V CA 1.661 63.958 62.300 -0.004 0.000 1.035 281 V CB -0.508 31.314 31.823 -0.002 0.000 0.658 281 V HN 0.542 nan 8.190 nan 0.000 0.452 282 E N 0.027 120.227 120.200 -0.000 0.000 2.058 282 E HA -0.287 4.063 4.350 0.001 0.000 0.194 282 E C 2.227 178.828 176.600 0.001 0.000 0.997 282 E CA 1.822 58.222 56.400 0.001 0.000 0.801 282 E CB -0.153 29.548 29.700 0.001 0.000 0.746 282 E HN 0.442 nan 8.360 nan 0.000 0.450 283 L N 1.003 122.228 121.223 0.002 0.000 2.012 283 L HA -0.190 4.151 4.340 0.001 0.000 0.210 283 L C 2.264 179.136 176.870 0.003 0.000 1.073 283 L CA 1.599 56.441 54.840 0.004 0.000 0.748 283 L CB -0.482 41.581 42.059 0.006 0.000 0.891 283 L HN 0.213 nan 8.230 nan 0.000 0.431 284 L N -0.741 120.481 121.223 -0.001 0.000 2.017 284 L HA -0.229 4.111 4.340 0.001 0.000 0.208 284 L C 2.820 179.691 176.870 0.002 0.000 1.073 284 L CA 1.694 56.533 54.840 -0.002 0.000 0.745 284 L CB -0.617 41.437 42.059 -0.008 0.000 0.894 284 L HN 0.309 nan 8.230 nan 0.000 0.432 285 R N 0.178 120.679 120.500 0.001 0.000 2.103 285 R HA -0.195 4.146 4.340 0.001 0.000 0.242 285 R C 2.128 178.429 176.300 0.003 0.000 1.142 285 R CA 1.851 57.951 56.100 0.001 0.000 0.960 285 R CB -0.118 30.181 30.300 -0.001 0.000 0.858 285 R HN 0.434 nan 8.270 nan 0.000 0.439 286 N N -0.247 118.455 118.700 0.003 0.000 2.135 286 N HA -0.106 4.634 4.740 0.001 0.000 0.186 286 N C 1.799 177.311 175.510 0.005 0.000 1.027 286 N CA 1.248 54.300 53.050 0.003 0.000 0.849 286 N CB -0.195 38.294 38.487 0.003 0.000 1.002 286 N HN 0.057 nan 8.380 nan 0.000 0.425 287 V N 1.861 121.779 119.914 0.006 0.000 2.427 287 V HA -0.119 4.002 4.120 0.001 0.000 0.248 287 V C 2.375 178.475 176.094 0.011 0.000 1.051 287 V CA 1.040 63.345 62.300 0.008 0.000 1.048 287 V CB -0.426 31.402 31.823 0.009 0.000 0.666 287 V HN 0.203 nan 8.190 nan 0.000 0.456 288 L N -0.459 120.771 121.223 0.012 0.000 2.093 288 L HA -0.161 4.179 4.340 0.001 0.000 0.208 288 L C 2.792 179.672 176.870 0.018 0.000 1.085 288 L CA 1.367 56.218 54.840 0.019 0.000 0.755 288 L CB -0.669 41.402 42.059 0.020 0.000 0.904 288 L HN 0.197 nan 8.230 nan 0.000 0.435 289 K N -0.403 120.004 120.400 0.011 0.000 1.985 289 K HA -0.172 4.149 4.320 0.001 0.000 0.210 289 K C 2.159 178.764 176.600 0.009 0.000 1.047 289 K CA 1.517 57.809 56.287 0.008 0.000 0.932 289 K CB -0.779 31.724 32.500 0.004 0.000 0.716 289 K HN 0.377 nan 8.250 nan 0.000 0.439 290 E N 0.601 120.805 120.200 0.007 0.000 2.171 290 E HA -0.117 4.233 4.350 0.001 0.000 0.197 290 E C 2.092 178.697 176.600 0.007 0.000 0.997 290 E CA 1.455 57.858 56.400 0.005 0.000 0.810 290 E CB -0.542 29.160 29.700 0.003 0.000 0.738 290 E HN 0.598 nan 8.360 nan 0.000 0.467 291 S N -1.496 114.211 115.700 0.012 0.000 2.593 291 S HA 0.308 4.778 4.470 0.001 0.000 0.217 291 S C 1.691 176.305 174.600 0.023 0.000 0.966 291 S CA 0.461 58.670 58.200 0.015 0.000 0.914 291 S CB 0.526 63.738 63.200 0.020 0.000 0.776 291 S HN 0.657 nan 8.310 nan 0.000 0.523 292 G N 1.379 110.192 108.800 0.022 0.000 2.159 292 G HA2 -0.249 3.712 3.960 0.001 0.000 0.256 292 G HA3 -0.249 3.712 3.960 0.001 0.000 0.256 292 G C 0.521 175.443 174.900 0.037 0.000 0.977 292 G CA 0.326 45.442 45.100 0.025 0.000 0.652 292 G HN 0.523 nan 8.290 nan 0.000 0.531 293 L N -1.116 120.134 121.223 0.044 0.000 2.592 293 L HA 0.585 4.925 4.340 0.001 0.000 0.227 293 L C 0.853 177.748 176.870 0.041 0.000 1.127 293 L CA 0.163 55.041 54.840 0.064 0.000 0.884 293 L CB 0.162 42.270 42.059 0.082 0.000 1.065 293 L HN 0.324 nan 8.230 nan 0.000 0.457 294 L N 0.000 121.236 121.223 0.022 0.000 2.949 294 L HA 0.000 4.340 4.340 0.001 0.000 0.249 294 L CA 0.000 54.843 54.840 0.005 0.000 0.813 294 L CB 0.000 42.062 42.059 0.005 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502