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 1hw6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVPSIVLNDG NSIPQLGYGV FKVPPADTQR AVEEALEVGY RHIDTAAIYG DATA SEQUENCE NEEGVGAAIA ASGIARDDLF ITTKLWNXXX XXDEPAAAIA ESLAKLALDQ DATA SEQUENCE VDLYLVHWPT PAADNYVHAW EKMIELRAAG LTRSIGVSNH LVPHLERIVA DATA SEQUENCE ATGVVPAVNQ IELHPAYQQR EITDWAAAHD VKIESWGPLG QGKYDLFGAE DATA SEQUENCE PVTAAAAAHG KTPAQAVLRW HLQKGFVVFP KSVRRERLEE NLDVFDFDLT DATA SEQUENCE DTEIAAIDAM DP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.164 174.700 -0.894 0.000 1.109 2 T CA 0.000 61.874 62.100 -0.377 0.000 1.349 2 T CB 0.000 68.724 68.868 -0.240 0.000 0.612 3 V N 3.960 123.386 119.914 -0.813 0.000 2.470 3 V HA 0.380 4.498 4.120 -0.003 0.000 0.276 3 V C -1.891 173.906 176.094 -0.495 0.000 1.040 3 V CA -0.880 60.878 62.300 -0.903 0.000 1.008 3 V CB 0.450 32.002 31.823 -0.452 0.000 0.990 3 V HN 0.635 nan 8.190 nan 0.000 0.477 4 P HA 0.308 nan 4.420 nan 0.000 0.278 4 P C -0.477 176.747 177.300 -0.127 0.000 1.238 4 P CA -0.327 62.654 63.100 -0.198 0.000 0.794 4 P CB 0.820 32.457 31.700 -0.105 0.000 0.955 5 S N 2.236 117.879 115.700 -0.096 0.000 2.438 5 S HA 0.375 4.843 4.470 -0.003 0.000 0.293 5 S C 0.316 174.880 174.600 -0.060 0.000 1.141 5 S CA -0.505 57.647 58.200 -0.080 0.000 1.080 5 S CB -0.090 63.075 63.200 -0.058 0.000 0.978 5 S HN 0.194 nan 8.310 nan 0.000 0.479 6 I N 3.464 123.994 120.570 -0.066 0.000 2.581 6 I HA 0.237 4.405 4.170 -0.003 0.000 0.288 6 I C 0.298 176.403 176.117 -0.020 0.000 1.047 6 I CA -0.572 60.704 61.300 -0.040 0.000 1.374 6 I CB 0.728 38.707 38.000 -0.035 0.000 1.423 6 I HN 0.205 nan 8.210 nan 0.000 0.549 7 V N 6.640 126.553 119.914 -0.003 0.000 2.455 7 V HA 0.217 4.335 4.120 -0.003 0.000 0.273 7 V C 0.555 176.671 176.094 0.036 0.000 1.045 7 V CA -0.412 61.897 62.300 0.016 0.000 0.976 7 V CB 0.827 32.656 31.823 0.011 0.000 0.993 7 V HN 0.420 nan 8.190 nan 0.000 0.475 8 L N 4.486 125.744 121.223 0.059 0.000 2.379 8 L HA 0.379 4.718 4.340 -0.003 0.000 0.269 8 L C 1.517 178.434 176.870 0.078 0.000 1.084 8 L CA -0.725 54.166 54.840 0.085 0.000 0.802 8 L CB 1.093 43.228 42.059 0.127 0.000 1.175 8 L HN 0.784 nan 8.230 nan 0.000 0.448 9 N N 0.613 119.366 118.700 0.088 0.000 2.443 9 N HA -0.203 4.535 4.740 -0.003 0.000 0.184 9 N C 0.683 176.240 175.510 0.078 0.000 1.037 9 N CA 1.215 54.313 53.050 0.080 0.000 0.896 9 N CB -0.441 38.102 38.487 0.092 0.000 0.959 9 N HN 0.692 nan 8.380 nan 0.000 0.442 10 D N -2.635 117.817 120.400 0.087 0.000 2.349 10 D HA 0.230 4.868 4.640 -0.003 0.000 0.214 10 D C 1.233 177.569 176.300 0.059 0.000 1.063 10 D CA 0.341 54.386 54.000 0.075 0.000 0.847 10 D CB -0.153 40.696 40.800 0.082 0.000 0.933 10 D HN 0.329 nan 8.370 nan 0.000 0.513 11 G N -0.354 108.481 108.800 0.059 0.000 2.238 11 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 11 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 11 G C 0.139 175.072 174.900 0.057 0.000 0.996 11 G CA -0.297 44.832 45.100 0.048 0.000 0.632 11 G HN 0.353 nan 8.290 nan 0.000 0.503 12 N N 0.946 119.694 118.700 0.080 0.000 2.483 12 N HA 0.564 5.302 4.740 -0.003 0.000 0.269 12 N C 0.234 175.816 175.510 0.118 0.000 1.209 12 N CA 0.744 53.860 53.050 0.109 0.000 0.969 12 N CB 1.499 40.075 38.487 0.149 0.000 1.173 12 N HN 0.696 nan 8.380 nan 0.000 0.475 13 S N 0.051 115.830 115.700 0.131 0.000 2.536 13 S HA 0.671 5.139 4.470 -0.003 0.000 0.298 13 S C -0.429 174.201 174.600 0.048 0.000 1.083 13 S CA -0.902 57.342 58.200 0.072 0.000 0.995 13 S CB 1.382 64.601 63.200 0.031 0.000 1.058 13 S HN 0.550 nan 8.310 nan 0.000 0.488 14 I N 1.952 122.430 120.570 -0.152 0.000 2.545 14 I HA 0.536 4.705 4.170 -0.003 0.000 0.292 14 I C -2.864 173.021 176.117 -0.387 0.000 1.040 14 I CA -2.991 57.949 61.300 -0.600 0.000 1.068 14 I CB 2.531 40.033 38.000 -0.830 0.000 1.251 14 I HN 0.449 nan 8.210 nan 0.000 0.424 15 P HA 0.083 nan 4.420 nan 0.000 0.267 15 P C -0.130 177.136 177.300 -0.057 0.000 1.209 15 P CA 0.172 63.191 63.100 -0.134 0.000 0.763 15 P CB 0.765 32.455 31.700 -0.016 0.000 0.816 16 Q N 2.830 122.601 119.800 -0.050 0.000 2.181 16 Q HA -0.093 4.245 4.340 -0.003 0.000 0.205 16 Q C 0.157 176.133 176.000 -0.041 0.000 0.980 16 Q CA 1.087 56.878 55.803 -0.021 0.000 0.862 16 Q CB -0.003 28.763 28.738 0.046 0.000 0.905 16 Q HN 0.393 nan 8.270 nan 0.000 0.429 17 L N 0.187 121.431 121.223 0.036 0.000 2.356 17 L HA 0.632 4.970 4.340 -0.003 0.000 0.277 17 L C -0.531 176.369 176.870 0.051 0.000 0.996 17 L CA -0.572 54.285 54.840 0.028 0.000 0.822 17 L CB 1.732 43.959 42.059 0.279 0.000 1.256 17 L HN 0.029 nan 8.230 nan 0.000 0.413 18 G N 2.046 110.746 108.800 -0.167 0.000 2.714 18 G HA2 0.325 4.283 3.960 -0.003 0.000 0.292 18 G HA3 0.325 4.283 3.960 -0.003 0.000 0.292 18 G C -2.232 172.855 174.900 0.311 0.000 1.308 18 G CA -0.506 44.654 45.100 0.098 0.000 0.964 18 G HN 0.471 nan 8.290 nan 0.000 0.484 19 Y N 0.810 121.178 120.300 0.113 0.000 2.341 19 Y HA 0.577 5.192 4.550 0.109 0.000 0.340 19 Y C 0.433 176.326 175.900 -0.012 0.000 0.997 19 Y CA -1.248 56.706 58.100 -0.243 0.000 1.149 19 Y CB 1.211 39.314 38.460 -0.595 0.000 1.171 19 Y HN 0.544 nan 8.280 nan 0.000 0.494 20 G N 6.192 114.654 108.800 -0.563 0.000 2.404 20 G HA2 0.430 4.389 3.960 -0.003 0.000 0.316 20 G HA3 0.430 4.389 3.960 -0.003 0.000 0.316 20 G C -0.988 173.387 174.900 -0.876 0.000 1.074 20 G CA -0.623 44.134 45.100 -0.572 0.000 0.989 20 G HN 0.658 nan 8.290 nan 0.000 0.430 21 V N 3.119 122.531 119.914 -0.837 0.000 2.506 21 V HA 0.168 4.286 4.120 -0.003 0.000 0.296 21 V C -0.098 175.955 176.094 -0.069 0.000 1.004 21 V CA 0.360 62.370 62.300 -0.483 0.000 1.150 21 V CB -0.542 31.196 31.823 -0.141 0.000 0.911 21 V HN 0.542 nan 8.190 nan 0.000 0.476 22 F N 4.366 124.224 119.950 -0.153 0.000 2.596 22 F HA 0.515 5.033 4.527 -0.015 0.000 0.311 22 F C 0.297 176.105 175.800 0.014 0.000 1.116 22 F CA -1.488 56.476 58.000 -0.059 0.000 0.957 22 F CB 1.601 40.554 39.000 -0.079 0.000 1.250 22 F HN 0.544 nan 8.300 nan 0.000 0.444 23 K N 2.772 122.783 120.400 -0.649 0.000 3.148 23 K HA -0.082 4.236 4.320 -0.003 0.000 0.267 23 K C -1.474 175.017 176.600 -0.181 0.000 0.996 23 K CA 0.674 56.657 56.287 -0.508 0.000 0.737 23 K CB -1.323 30.814 32.500 -0.604 0.000 1.308 23 K HN 0.285 nan 8.250 nan 0.000 0.470 24 V N 0.871 120.728 119.914 -0.095 0.000 2.483 24 V HA 0.313 4.431 4.120 -0.003 0.000 0.297 24 V C -1.833 174.255 176.094 -0.010 0.000 1.027 24 V CA -1.683 60.606 62.300 -0.018 0.000 0.855 24 V CB 1.674 33.522 31.823 0.042 0.000 0.995 24 V HN 0.086 nan 8.190 nan 0.000 0.424 25 P HA 0.243 nan 4.420 nan 0.000 0.269 25 P C -2.167 175.142 177.300 0.016 0.000 1.215 25 P CA -1.485 61.614 63.100 -0.002 0.000 0.780 25 P CB 0.258 31.955 31.700 -0.005 0.000 0.898 26 P HA -0.226 nan 4.420 nan 0.000 0.216 26 P C 1.275 178.592 177.300 0.028 0.000 1.154 26 P CA 2.112 65.230 63.100 0.029 0.000 0.865 26 P CB -0.450 31.268 31.700 0.029 0.000 0.789 27 A N -0.456 122.376 122.820 0.021 0.000 2.015 27 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 27 A C 2.132 179.730 177.584 0.023 0.000 1.163 27 A CA 1.773 53.822 52.037 0.020 0.000 0.646 27 A CB -1.199 17.810 19.000 0.014 0.000 0.806 27 A HN 0.181 nan 8.150 nan 0.000 0.448 28 D N -1.494 118.921 120.400 0.025 0.000 2.349 28 D HA 0.002 4.641 4.640 -0.003 0.000 0.214 28 D C 1.122 177.449 176.300 0.044 0.000 1.063 28 D CA 0.800 54.818 54.000 0.030 0.000 0.847 28 D CB 0.157 40.971 40.800 0.024 0.000 0.933 28 D HN 0.292 nan 8.370 nan 0.000 0.513 29 T N 0.448 115.032 114.554 0.049 0.000 2.746 29 T HA -0.210 4.139 4.350 -0.003 0.000 0.267 29 T C 1.800 176.545 174.700 0.075 0.000 1.039 29 T CA 1.348 63.490 62.100 0.069 0.000 1.142 29 T CB -0.081 68.825 68.868 0.064 0.000 0.866 29 T HN 0.314 nan 8.240 nan 0.000 0.444 30 Q N 1.031 120.865 119.800 0.056 0.000 2.030 30 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 30 Q C 2.460 178.490 176.000 0.049 0.000 0.986 30 Q CA 1.752 57.587 55.803 0.053 0.000 0.843 30 Q CB -0.150 28.612 28.738 0.040 0.000 0.904 30 Q HN 0.478 nan 8.270 nan 0.000 0.420 31 R N -0.093 120.431 120.500 0.040 0.000 2.103 31 R HA -0.198 4.140 4.340 -0.003 0.000 0.242 31 R C 2.117 178.434 176.300 0.027 0.000 1.142 31 R CA 1.638 57.757 56.100 0.030 0.000 0.960 31 R CB -0.565 29.750 30.300 0.026 0.000 0.858 31 R HN 0.335 nan 8.270 nan 0.000 0.439 32 A N 0.547 123.396 122.820 0.048 0.000 1.877 32 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 32 A C 2.344 179.929 177.584 0.001 0.000 1.186 32 A CA 1.806 53.873 52.037 0.051 0.000 0.620 32 A CB -0.647 18.438 19.000 0.141 0.000 0.822 32 A HN 0.244 nan 8.150 nan 0.000 0.443 33 V N 0.032 119.997 119.914 0.084 0.000 2.343 33 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 33 V C 2.351 178.453 176.094 0.013 0.000 1.051 33 V CA 2.257 64.609 62.300 0.087 0.000 1.036 33 V CB -0.974 30.943 31.823 0.157 0.000 0.654 33 V HN 0.634 nan 8.190 nan 0.000 0.451 34 E N -0.113 120.100 120.200 0.022 0.000 2.110 34 E HA -0.272 4.077 4.350 -0.003 0.000 0.193 34 E C 2.276 178.874 176.600 -0.005 0.000 0.988 34 E CA 1.415 57.826 56.400 0.018 0.000 0.804 34 E CB -0.108 29.605 29.700 0.023 0.000 0.745 34 E HN 0.704 nan 8.360 nan 0.000 0.458 35 E N 0.433 120.611 120.200 -0.036 0.000 2.072 35 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 35 E C 2.033 178.586 176.600 -0.080 0.000 0.985 35 E CA 0.944 57.313 56.400 -0.051 0.000 0.801 35 E CB -0.043 29.622 29.700 -0.057 0.000 0.750 35 E HN 0.231 nan 8.360 nan 0.000 0.452 36 A N 0.988 123.675 122.820 -0.220 0.000 1.902 36 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 36 A C 2.186 179.825 177.584 0.091 0.000 1.181 36 A CA 1.069 52.961 52.037 -0.242 0.000 0.623 36 A CB -0.624 17.838 19.000 -0.898 0.000 0.818 36 A HN 0.292 nan 8.150 nan 0.000 0.443 37 L N -0.763 120.492 121.223 0.053 0.000 2.046 37 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 37 L C 3.165 180.080 176.870 0.075 0.000 1.077 37 L CA 1.674 56.573 54.840 0.098 0.000 0.747 37 L CB -0.887 41.220 42.059 0.079 0.000 0.896 37 L HN 0.603 nan 8.230 nan 0.000 0.432 38 E N 0.016 120.244 120.200 0.047 0.000 2.072 38 E HA -0.147 4.202 4.350 -0.003 0.000 0.191 38 E C 2.205 178.827 176.600 0.035 0.000 0.985 38 E CA 1.660 58.080 56.400 0.034 0.000 0.801 38 E CB -1.071 28.642 29.700 0.022 0.000 0.750 38 E HN 0.278 nan 8.360 nan 0.000 0.452 39 V N -0.309 119.639 119.914 0.057 0.000 2.332 39 V HA 0.099 4.218 4.120 -0.003 0.000 0.248 39 V C 2.278 178.365 176.094 -0.011 0.000 1.055 39 V CA 2.169 64.500 62.300 0.052 0.000 1.038 39 V CB -0.217 31.690 31.823 0.140 0.000 0.651 39 V HN 0.932 nan 8.190 nan 0.000 0.450 40 G N -3.154 105.650 108.800 0.006 0.000 2.935 40 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.213 40 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.213 40 G C -0.116 174.754 174.900 -0.050 0.000 0.984 40 G CA -0.389 44.674 45.100 -0.061 0.000 0.790 40 G HN 0.366 nan 8.290 nan 0.000 0.538 41 Y N 1.261 121.595 120.300 0.056 0.000 2.597 41 Y HA 0.515 5.025 4.550 -0.068 0.000 0.336 41 Y C 1.750 177.727 175.900 0.128 0.000 1.216 41 Y CA 0.222 58.389 58.100 0.111 0.000 1.463 41 Y CB 0.668 39.225 38.460 0.161 0.000 1.303 41 Y HN -0.047 nan 8.280 nan 0.000 0.576 42 R N 0.361 121.053 120.500 0.320 0.000 2.517 42 R HA 0.054 4.392 4.340 -0.003 0.000 0.265 42 R C -0.613 175.906 176.300 0.364 0.000 0.921 42 R CA -0.050 56.208 56.100 0.263 0.000 1.054 42 R CB 0.135 30.532 30.300 0.160 0.000 1.340 42 R HN 0.751 nan 8.270 nan 0.000 0.551 43 H N 1.221 120.482 119.070 0.319 0.000 2.541 43 H HA 0.373 4.927 4.556 -0.004 0.000 0.316 43 H C -0.673 174.921 175.328 0.443 0.000 1.043 43 H CA -0.530 55.747 56.048 0.382 0.000 1.232 43 H CB 0.728 30.652 29.762 0.270 0.000 1.406 43 H HN -0.183 nan 8.280 nan 0.000 0.469 44 I N 4.439 125.425 120.570 0.694 0.000 2.433 44 I HA 0.172 4.340 4.170 -0.003 0.000 0.292 44 I C -0.263 176.002 176.117 0.247 0.000 1.001 44 I CA -0.646 60.891 61.300 0.395 0.000 1.119 44 I CB 1.609 39.795 38.000 0.310 0.000 1.289 44 I HN 0.696 nan 8.210 nan 0.000 0.438 45 D N 4.204 124.546 120.400 -0.097 0.000 2.425 45 D HA 0.241 4.879 4.640 -0.003 0.000 0.240 45 D C 0.690 176.847 176.300 -0.238 0.000 1.080 45 D CA -0.159 53.629 54.000 -0.354 0.000 0.836 45 D CB 1.990 42.105 40.800 -1.141 0.000 1.125 45 D HN 0.692 nan 8.370 nan 0.000 0.525 46 T N 0.685 115.167 114.554 -0.120 0.000 3.086 46 T HA 0.274 4.622 4.350 -0.003 0.000 0.250 46 T C 1.719 176.392 174.700 -0.046 0.000 1.074 46 T CA 0.480 62.543 62.100 -0.061 0.000 0.988 46 T CB 0.350 69.218 68.868 0.000 0.000 0.988 46 T HN 0.271 nan 8.240 nan 0.000 0.530 47 A N 2.333 125.111 122.820 -0.070 0.000 1.869 47 A HA 0.064 4.382 4.320 -0.003 0.000 0.218 47 A C 2.760 180.360 177.584 0.026 0.000 1.203 47 A CA 2.120 54.172 52.037 0.024 0.000 0.638 47 A CB -1.564 17.423 19.000 -0.021 0.000 0.831 47 A HN 0.918 nan 8.150 nan 0.000 0.450 48 A N -0.116 122.707 122.820 0.005 0.000 2.186 48 A HA -0.004 4.314 4.320 -0.003 0.000 0.219 48 A C 1.857 179.401 177.584 -0.067 0.000 1.159 48 A CA 1.383 53.399 52.037 -0.036 0.000 0.680 48 A CB -0.930 18.197 19.000 0.212 0.000 0.787 48 A HN 1.053 nan 8.150 nan 0.000 0.467 49 I N -7.488 113.053 120.570 -0.049 0.000 3.793 49 I HA 0.230 4.398 4.170 -0.003 0.000 0.315 49 I C 0.058 176.265 176.117 0.151 0.000 1.275 49 I CA -0.417 60.920 61.300 0.062 0.000 1.214 49 I CB -0.278 37.756 38.000 0.056 0.000 1.018 49 I HN 0.152 nan 8.210 nan 0.000 0.439 50 Y N 2.827 123.206 120.300 0.131 0.000 3.078 50 Y HA -0.153 4.396 4.550 -0.002 0.000 0.202 50 Y C 1.569 177.540 175.900 0.120 0.000 1.322 50 Y CA 0.805 58.983 58.100 0.131 0.000 1.118 50 Y CB -1.918 36.539 38.460 -0.005 0.000 1.343 50 Y HN 0.611 nan 8.280 nan 0.000 0.499 51 G N -0.682 108.231 108.800 0.188 0.000 2.179 51 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.260 51 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.260 51 G C 0.410 175.372 174.900 0.103 0.000 0.977 51 G CA 0.104 45.289 45.100 0.142 0.000 0.641 51 G HN 0.503 nan 8.290 nan 0.000 0.533 52 N N 1.150 119.913 118.700 0.104 0.000 3.243 52 N HA 0.219 4.957 4.740 -0.003 0.000 0.310 52 N C 0.944 176.491 175.510 0.062 0.000 1.313 52 N CA 0.451 53.546 53.050 0.076 0.000 1.204 52 N CB 0.274 38.806 38.487 0.075 0.000 1.483 52 N HN 0.629 nan 8.380 nan 0.000 0.553 53 E N 0.046 120.280 120.200 0.056 0.000 2.489 53 E HA -0.046 4.302 4.350 -0.003 0.000 0.193 53 E C 0.938 177.563 176.600 0.041 0.000 1.057 53 E CA 0.200 56.629 56.400 0.047 0.000 0.866 53 E CB 0.360 30.084 29.700 0.040 0.000 0.916 53 E HN 0.339 nan 8.360 nan 0.000 0.500 54 E N 0.497 120.720 120.200 0.037 0.000 2.070 54 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 54 E C 2.174 178.795 176.600 0.035 0.000 1.004 54 E CA 1.447 57.866 56.400 0.031 0.000 0.805 54 E CB -0.555 29.162 29.700 0.028 0.000 0.744 54 E HN 0.350 nan 8.360 nan 0.000 0.451 55 G N 0.472 109.296 108.800 0.040 0.000 2.450 55 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.220 55 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.220 55 G C 1.715 176.647 174.900 0.053 0.000 1.130 55 G CA 0.968 46.094 45.100 0.044 0.000 0.760 55 G HN 0.183 nan 8.290 nan 0.000 0.557 56 V N 1.455 121.405 119.914 0.059 0.000 2.358 56 V HA -0.056 4.062 4.120 -0.003 0.000 0.246 56 V C 3.141 179.270 176.094 0.058 0.000 1.047 56 V CA 1.949 64.291 62.300 0.070 0.000 1.035 56 V CB -1.059 30.808 31.823 0.072 0.000 0.658 56 V HN 0.425 nan 8.190 nan 0.000 0.452 57 G N -0.276 108.550 108.800 0.043 0.000 2.440 57 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.218 57 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.218 57 G C 1.780 176.699 174.900 0.032 0.000 1.154 57 G CA 1.136 46.256 45.100 0.033 0.000 0.767 57 G HN 0.607 nan 8.290 nan 0.000 0.552 58 A N 1.224 124.064 122.820 0.033 0.000 1.877 58 A HA 0.220 4.538 4.320 -0.003 0.000 0.216 58 A C 2.848 180.452 177.584 0.034 0.000 1.186 58 A CA 2.432 54.487 52.037 0.030 0.000 0.620 58 A CB -0.893 18.124 19.000 0.029 0.000 0.822 58 A HN 0.830 nan 8.150 nan 0.000 0.443 59 A N -0.048 122.798 122.820 0.044 0.000 1.877 59 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 59 A C 2.145 179.758 177.584 0.049 0.000 1.186 59 A CA 1.590 53.656 52.037 0.048 0.000 0.620 59 A CB -0.668 18.369 19.000 0.061 0.000 0.822 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 I N -0.220 120.382 120.570 0.053 0.000 2.163 60 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 60 I C 2.984 179.123 176.117 0.037 0.000 1.085 60 I CA 1.188 62.518 61.300 0.051 0.000 1.347 60 I CB -0.370 37.660 38.000 0.050 0.000 1.044 60 I HN 0.373 nan 8.210 nan 0.000 0.408 61 A N 0.510 123.348 122.820 0.030 0.000 1.933 61 A HA -0.127 4.192 4.320 -0.003 0.000 0.218 61 A C 2.407 180.004 177.584 0.022 0.000 1.175 61 A CA 1.917 53.968 52.037 0.023 0.000 0.628 61 A CB -0.679 18.332 19.000 0.019 0.000 0.814 61 A HN 0.460 nan 8.150 nan 0.000 0.444 62 A N -0.145 122.691 122.820 0.025 0.000 2.132 62 A HA 0.155 4.474 4.320 -0.003 0.000 0.213 62 A C 2.300 179.899 177.584 0.025 0.000 1.154 62 A CA 1.403 53.453 52.037 0.023 0.000 0.753 62 A CB -0.674 18.340 19.000 0.023 0.000 0.826 62 A HN 0.896 nan 8.150 nan 0.000 0.469 63 S N -0.872 114.847 115.700 0.031 0.000 2.383 63 S HA 0.163 4.632 4.470 -0.003 0.000 0.229 63 S C 1.769 176.386 174.600 0.029 0.000 1.030 63 S CA 1.764 59.984 58.200 0.034 0.000 1.002 63 S CB -0.671 62.556 63.200 0.045 0.000 0.829 63 S HN 1.896 nan 8.310 nan 0.000 0.467 64 G N 0.802 109.618 108.800 0.026 0.000 2.195 64 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.246 64 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.246 64 G C 0.081 174.995 174.900 0.023 0.000 0.984 64 G CA 0.147 45.260 45.100 0.022 0.000 0.633 64 G HN 0.641 nan 8.290 nan 0.000 0.525 65 I N 1.952 122.540 120.570 0.030 0.000 2.474 65 I HA 0.509 4.677 4.170 -0.003 0.000 0.287 65 I C 1.250 177.385 176.117 0.029 0.000 1.048 65 I CA -0.249 61.070 61.300 0.033 0.000 1.383 65 I CB 1.310 39.337 38.000 0.046 0.000 1.412 65 I HN 0.307 nan 8.210 nan 0.000 0.531 66 A N 5.222 128.058 122.820 0.025 0.000 2.498 66 A HA 0.055 4.373 4.320 -0.003 0.000 0.239 66 A C 1.449 179.047 177.584 0.023 0.000 1.068 66 A CA -0.195 51.855 52.037 0.020 0.000 0.766 66 A CB 0.221 19.231 19.000 0.017 0.000 1.003 66 A HN 0.872 nan 8.150 nan 0.000 0.497 67 R N 1.384 121.893 120.500 0.015 0.000 2.103 67 R HA -0.196 4.143 4.340 -0.003 0.000 0.242 67 R C 1.391 177.697 176.300 0.011 0.000 1.142 67 R CA 2.553 58.659 56.100 0.010 0.000 0.960 67 R CB -0.644 29.653 30.300 -0.004 0.000 0.858 67 R HN 0.892 nan 8.270 nan 0.000 0.439 68 D N -0.527 119.880 120.400 0.011 0.000 2.309 68 D HA -0.133 4.505 4.640 -0.003 0.000 0.212 68 D C 0.517 176.840 176.300 0.037 0.000 0.968 68 D CA 1.209 55.219 54.000 0.017 0.000 0.882 68 D CB -0.146 40.662 40.800 0.013 0.000 0.918 68 D HN 0.308 nan 8.370 nan 0.000 0.503 69 D N -0.708 119.717 120.400 0.042 0.000 2.349 69 D HA 0.131 4.769 4.640 -0.003 0.000 0.214 69 D C 0.137 176.488 176.300 0.086 0.000 1.063 69 D CA 0.082 54.116 54.000 0.056 0.000 0.847 69 D CB 0.566 41.392 40.800 0.043 0.000 0.933 69 D HN 0.300 nan 8.370 nan 0.000 0.513 70 L N -0.126 121.150 121.223 0.088 0.000 2.330 70 L HA 0.462 4.801 4.340 -0.003 0.000 0.271 70 L C -0.844 176.113 176.870 0.145 0.000 1.013 70 L CA -1.026 53.889 54.840 0.126 0.000 0.816 70 L CB 1.981 44.099 42.059 0.099 0.000 1.287 70 L HN -0.243 nan 8.230 nan 0.000 0.435 71 F N 3.586 123.553 119.950 0.029 0.000 2.553 71 F HA 0.513 5.036 4.527 -0.007 0.000 0.335 71 F C -0.713 175.114 175.800 0.046 0.000 1.148 71 F CA -0.644 57.320 58.000 -0.059 0.000 0.963 71 F CB 0.994 39.820 39.000 -0.291 0.000 1.217 71 F HN 0.085 nan 8.300 nan 0.000 0.441 72 I N 5.229 125.774 120.570 -0.042 0.000 2.312 72 I HA 0.320 4.488 4.170 -0.003 0.000 0.290 72 I C 0.026 176.193 176.117 0.083 0.000 1.008 72 I CA -0.200 61.149 61.300 0.082 0.000 1.226 72 I CB 1.083 39.083 38.000 -0.001 0.000 1.371 72 I HN 0.453 nan 8.210 nan 0.000 0.468 73 T N 4.570 119.287 114.554 0.272 0.000 2.856 73 T HA 0.637 4.985 4.350 -0.003 0.000 0.283 73 T C 0.020 174.770 174.700 0.083 0.000 1.008 73 T CA -0.411 61.837 62.100 0.248 0.000 0.997 73 T CB 2.427 71.573 68.868 0.463 0.000 0.992 73 T HN 0.696 nan 8.240 nan 0.000 0.454 74 T N 0.759 115.371 114.554 0.096 0.000 2.802 74 T HA 0.733 5.081 4.350 -0.003 0.000 0.311 74 T C -1.634 173.101 174.700 0.059 0.000 1.405 74 T CA -0.574 61.561 62.100 0.059 0.000 1.016 74 T CB 1.304 70.218 68.868 0.078 0.000 1.352 74 T HN 0.858 nan 8.240 nan 0.000 0.498 75 K N 1.337 121.665 120.400 -0.119 0.000 2.477 75 K HA 0.838 5.156 4.320 -0.003 0.000 0.255 75 K C -1.460 174.881 176.600 -0.430 0.000 0.952 75 K CA -0.747 55.300 56.287 -0.400 0.000 0.826 75 K CB 1.569 33.679 32.500 -0.650 0.000 1.331 75 K HN 0.636 nan 8.250 nan 0.000 0.437 76 L N 2.421 123.343 121.223 -0.502 0.000 2.257 76 L HA 0.535 4.873 4.340 -0.003 0.000 0.290 76 L C 0.366 177.047 176.870 -0.315 0.000 1.044 76 L CA -0.352 54.335 54.840 -0.255 0.000 0.810 76 L CB 0.193 42.168 42.059 -0.140 0.000 1.193 76 L HN 0.926 nan 8.230 nan 0.000 0.425 77 W N 2.785 124.108 121.300 0.038 0.000 2.345 77 W HA 0.090 4.746 4.660 -0.007 0.000 0.315 77 W C 1.869 178.420 176.519 0.053 0.000 1.116 77 W CA 1.359 58.745 57.345 0.068 0.000 1.239 77 W CB -1.040 28.550 29.460 0.217 0.000 1.217 77 W HN 0.670 nan 8.180 nan 0.000 0.455 85 E N -1.065 119.169 120.200 0.056 0.000 2.321 85 E HA 0.117 4.465 4.350 -0.003 0.000 0.158 85 E C -1.767 174.889 176.600 0.093 0.000 0.877 85 E CA 0.067 56.506 56.400 0.065 0.000 1.344 85 E CB -0.068 29.672 29.700 0.067 0.000 1.630 85 E HN 0.343 nan 8.360 nan 0.000 0.669 86 P HA -0.097 nan 4.420 nan 0.000 0.216 86 P C 1.535 178.940 177.300 0.175 0.000 1.153 86 P CA 2.398 65.619 63.100 0.202 0.000 0.848 86 P CB 0.005 31.832 31.700 0.212 0.000 0.787 87 A N 0.389 123.263 122.820 0.089 0.000 1.883 87 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 87 A C 2.408 179.997 177.584 0.009 0.000 1.186 87 A CA 2.395 54.448 52.037 0.028 0.000 0.624 87 A CB -1.589 17.417 19.000 0.010 0.000 0.822 87 A HN 0.212 nan 8.150 nan 0.000 0.444 88 A N -0.322 122.515 122.820 0.027 0.000 1.933 88 A HA 0.190 4.508 4.320 -0.003 0.000 0.218 88 A C 2.499 180.098 177.584 0.025 0.000 1.175 88 A CA 2.058 54.108 52.037 0.021 0.000 0.628 88 A CB -0.976 18.042 19.000 0.030 0.000 0.814 88 A HN 1.029 nan 8.150 nan 0.000 0.444 89 A N -0.264 122.591 122.820 0.058 0.000 1.858 89 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 89 A C 2.087 179.675 177.584 0.008 0.000 1.190 89 A CA 1.750 53.835 52.037 0.080 0.000 0.617 89 A CB -0.606 18.495 19.000 0.169 0.000 0.827 89 A HN 0.534 nan 8.150 nan 0.000 0.443 90 I N 0.026 120.543 120.570 -0.089 0.000 2.226 90 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 90 I C 2.613 178.622 176.117 -0.181 0.000 1.100 90 I CA 1.153 62.263 61.300 -0.316 0.000 1.374 90 I CB -0.712 36.884 38.000 -0.673 0.000 1.057 90 I HN 0.304 nan 8.210 nan 0.000 0.413 91 A N -0.249 122.506 122.820 -0.109 0.000 1.908 91 A HA -0.297 4.021 4.320 -0.003 0.000 0.218 91 A C 2.397 179.951 177.584 -0.051 0.000 1.181 91 A CA 2.054 54.046 52.037 -0.074 0.000 0.627 91 A CB -0.863 18.109 19.000 -0.047 0.000 0.818 91 A HN 0.631 nan 8.150 nan 0.000 0.445 92 E N -0.408 119.773 120.200 -0.031 0.000 2.106 92 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 92 E C 2.050 178.642 176.600 -0.013 0.000 0.984 92 E CA 1.217 57.611 56.400 -0.010 0.000 0.806 92 E CB -0.117 29.591 29.700 0.013 0.000 0.750 92 E HN 0.513 nan 8.360 nan 0.000 0.458 93 S N 0.438 116.120 115.700 -0.030 0.000 2.368 93 S HA -0.106 4.363 4.470 -0.003 0.000 0.224 93 S C 1.738 176.313 174.600 -0.042 0.000 1.029 93 S CA 0.597 58.780 58.200 -0.029 0.000 0.988 93 S CB -0.164 63.008 63.200 -0.047 0.000 0.838 93 S HN 0.207 nan 8.310 nan 0.000 0.462 94 L N 1.669 122.850 121.223 -0.069 0.000 2.042 94 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 94 L C 2.563 179.411 176.870 -0.037 0.000 1.076 94 L CA 1.756 56.557 54.840 -0.064 0.000 0.749 94 L CB -1.504 40.507 42.059 -0.080 0.000 0.893 94 L HN 0.295 nan 8.230 nan 0.000 0.432 95 A N -0.996 121.807 122.820 -0.028 0.000 1.877 95 A HA -0.227 4.092 4.320 -0.003 0.000 0.216 95 A C 2.368 179.948 177.584 -0.006 0.000 1.186 95 A CA 1.679 53.707 52.037 -0.016 0.000 0.620 95 A CB -0.394 18.599 19.000 -0.011 0.000 0.822 95 A HN 0.376 nan 8.150 nan 0.000 0.443 96 K N -0.574 119.825 120.400 -0.002 0.000 2.097 96 K HA -0.012 4.306 4.320 -0.003 0.000 0.206 96 K C 1.651 178.256 176.600 0.008 0.000 1.049 96 K CA 1.326 57.617 56.287 0.008 0.000 0.933 96 K CB -0.311 32.199 32.500 0.017 0.000 0.717 96 K HN 0.462 nan 8.250 nan 0.000 0.442 97 L N 0.128 121.351 121.223 0.001 0.000 2.492 97 L HA 0.082 4.420 4.340 -0.003 0.000 0.223 97 L C 0.735 177.605 176.870 -0.000 0.000 1.132 97 L CA 0.150 54.992 54.840 0.003 0.000 0.850 97 L CB -0.190 41.865 42.059 -0.006 0.000 0.966 97 L HN 0.173 nan 8.230 nan 0.000 0.454 98 A N 0.509 123.326 122.820 -0.006 0.000 2.791 98 A HA -0.197 4.121 4.320 -0.003 0.000 0.292 98 A C -0.013 177.564 177.584 -0.012 0.000 1.487 98 A CA 0.751 52.784 52.037 -0.007 0.000 0.760 98 A CB -2.192 16.809 19.000 0.001 0.000 1.031 98 A HN 0.334 nan 8.150 nan 0.000 0.503 99 L N -1.268 119.942 121.223 -0.022 0.000 2.323 99 L HA 0.494 4.832 4.340 -0.003 0.000 0.265 99 L C 0.800 177.645 176.870 -0.041 0.000 1.012 99 L CA -1.067 53.755 54.840 -0.030 0.000 0.820 99 L CB 1.354 43.391 42.059 -0.037 0.000 1.334 99 L HN 0.223 nan 8.230 nan 0.000 0.427 100 D N -0.008 120.366 120.400 -0.043 0.000 2.213 100 D HA -0.020 4.618 4.640 -0.003 0.000 0.205 100 D C 0.197 176.457 176.300 -0.066 0.000 0.961 100 D CA 0.945 54.916 54.000 -0.048 0.000 0.853 100 D CB 0.515 41.291 40.800 -0.041 0.000 0.967 100 D HN 0.570 nan 8.370 nan 0.000 0.496 101 Q N -0.957 118.797 119.800 -0.077 0.000 2.702 101 Q HA 0.411 4.750 4.340 -0.003 0.000 0.289 101 Q C -0.961 174.969 176.000 -0.117 0.000 0.923 101 Q CA -0.906 54.836 55.803 -0.102 0.000 0.787 101 Q CB 1.838 30.519 28.738 -0.095 0.000 1.476 101 Q HN -0.077 nan 8.270 nan 0.000 0.402 102 V N -1.674 118.154 119.914 -0.143 0.000 3.109 102 V HA 0.398 4.516 4.120 -0.003 0.000 0.317 102 V C 0.080 176.047 176.094 -0.212 0.000 1.074 102 V CA -0.276 61.932 62.300 -0.153 0.000 1.033 102 V CB 1.511 33.258 31.823 -0.126 0.000 1.111 102 V HN 0.968 nan 8.190 nan 0.000 0.458 103 D N -0.167 120.022 120.400 -0.351 0.000 2.216 103 D HA 0.160 4.799 4.640 -0.003 0.000 0.208 103 D C 0.012 176.070 176.300 -0.404 0.000 0.960 103 D CA 1.236 54.853 54.000 -0.639 0.000 0.861 103 D CB 0.836 40.654 40.800 -1.636 0.000 0.985 103 D HN 0.393 nan 8.370 nan 0.000 0.493 104 L N 0.135 121.261 121.223 -0.162 0.000 2.464 104 L HA 0.364 4.702 4.340 -0.003 0.000 0.266 104 L C -1.973 175.021 176.870 0.207 0.000 0.965 104 L CA -0.854 54.063 54.840 0.127 0.000 0.833 104 L CB 2.239 44.531 42.059 0.389 0.000 1.296 104 L HN -0.228 nan 8.230 nan 0.000 0.405 105 Y N 5.055 125.372 120.300 0.027 0.000 2.391 105 Y HA 0.791 5.339 4.550 -0.005 0.000 0.341 105 Y C -1.611 174.297 175.900 0.013 0.000 0.965 105 Y CA -1.257 56.840 58.100 -0.004 0.000 1.067 105 Y CB 1.674 40.118 38.460 -0.026 0.000 1.199 105 Y HN 0.570 nan 8.280 nan 0.000 0.450 106 L N 6.114 127.099 121.223 -0.397 0.000 2.401 106 L HA 0.714 5.052 4.340 -0.003 0.000 0.266 106 L C -0.771 175.743 176.870 -0.593 0.000 0.991 106 L CA -1.167 53.448 54.840 -0.376 0.000 0.818 106 L CB 2.034 43.947 42.059 -0.243 0.000 1.321 106 L HN 0.381 nan 8.230 nan 0.000 0.413 107 V N 0.565 120.241 119.914 -0.397 0.000 3.093 107 V HA 0.587 4.705 4.120 -0.003 0.000 0.320 107 V C 0.604 176.543 176.094 -0.258 0.000 1.093 107 V CA -0.102 61.996 62.300 -0.336 0.000 1.016 107 V CB 1.764 33.470 31.823 -0.196 0.000 1.096 107 V HN 0.915 nan 8.190 nan 0.000 0.452 108 H N -0.074 118.879 119.070 -0.195 0.000 2.822 108 H HA 0.377 4.931 4.556 -0.003 0.000 0.373 108 H C 0.454 175.731 175.328 -0.086 0.000 1.223 108 H CA 0.134 56.094 56.048 -0.146 0.000 1.436 108 H CB -0.147 29.582 29.762 -0.055 0.000 1.439 108 H HN 1.568 nan 8.280 nan 0.000 0.618 109 W N 1.622 122.858 121.300 -0.106 0.000 2.391 109 W HA 0.388 5.047 4.660 -0.003 0.000 0.339 109 W C -1.902 174.537 176.519 -0.133 0.000 1.252 109 W CA -0.784 56.483 57.345 -0.130 0.000 1.304 109 W CB -1.201 28.179 29.460 -0.133 0.000 1.179 109 W HN 1.011 nan 8.180 nan 0.000 0.567 110 P HA 0.210 nan 4.420 nan 0.000 0.270 110 P C 0.245 177.469 177.300 -0.126 0.000 1.227 110 P CA 0.089 63.001 63.100 -0.312 0.000 0.788 110 P CB 0.479 31.604 31.700 -0.958 0.000 0.926 111 T N 2.760 117.322 114.554 0.013 0.000 2.909 111 T HA 0.202 4.550 4.350 -0.003 0.000 0.289 111 T C -1.332 173.392 174.700 0.040 0.000 1.005 111 T CA -1.033 61.087 62.100 0.033 0.000 1.084 111 T CB 0.275 69.179 68.868 0.060 0.000 0.975 111 T HN 0.322 nan 8.240 nan 0.000 0.509 112 P HA -0.080 nan 4.420 nan 0.000 0.217 112 P C 1.131 178.451 177.300 0.034 0.000 1.148 112 P CA 0.714 63.827 63.100 0.022 0.000 0.828 112 P CB 0.014 31.721 31.700 0.012 0.000 0.783 113 A N 0.171 123.015 122.820 0.040 0.000 2.067 113 A HA 0.316 4.635 4.320 -0.003 0.000 0.217 113 A C 1.513 179.133 177.584 0.059 0.000 1.156 113 A CA 0.918 52.978 52.037 0.038 0.000 0.683 113 A CB -1.216 17.802 19.000 0.031 0.000 0.808 113 A HN 0.167 nan 8.150 nan 0.000 0.455 114 A N 0.272 123.160 122.820 0.112 0.000 2.715 114 A HA -0.233 4.086 4.320 -0.003 0.000 0.301 114 A C 0.546 178.178 177.584 0.080 0.000 1.515 114 A CA 1.650 53.828 52.037 0.235 0.000 0.816 114 A CB -2.165 16.996 19.000 0.268 0.000 1.004 114 A HN 0.950 nan 8.150 nan 0.000 0.483 115 D N -1.606 118.799 120.400 0.009 0.000 2.440 115 D HA 0.258 4.896 4.640 -0.003 0.000 0.216 115 D C 0.468 176.682 176.300 -0.143 0.000 1.150 115 D CA 0.445 54.391 54.000 -0.089 0.000 0.832 115 D CB -0.186 40.595 40.800 -0.031 0.000 0.992 115 D HN 0.624 nan 8.370 nan 0.000 0.502 116 N N -0.609 118.017 118.700 -0.124 0.000 1.938 116 N HA -0.067 4.672 4.740 -0.003 0.000 0.225 116 N C 0.968 176.459 175.510 -0.032 0.000 1.400 116 N CA -0.278 52.725 53.050 -0.079 0.000 0.772 116 N CB -1.015 37.512 38.487 0.067 0.000 1.124 116 N HN 0.228 nan 8.380 nan 0.000 0.513 117 Y N 0.035 120.332 120.300 -0.006 0.000 2.274 117 Y HA 0.120 4.668 4.550 -0.003 0.000 0.290 117 Y C 1.596 177.563 175.900 0.112 0.000 1.145 117 Y CA 0.694 58.820 58.100 0.044 0.000 1.203 117 Y CB -0.651 37.781 38.460 -0.047 0.000 0.984 117 Y HN -0.091 nan 8.280 nan 0.000 0.533 118 V N 1.003 120.703 119.914 -0.356 0.000 2.307 118 V HA -0.264 3.854 4.120 -0.003 0.000 0.245 118 V C 2.479 178.633 176.094 0.100 0.000 1.045 118 V CA 2.273 64.496 62.300 -0.129 0.000 1.024 118 V CB -0.820 30.802 31.823 -0.335 0.000 0.651 118 V HN 0.462 nan 8.190 nan 0.000 0.449 119 H N 0.527 119.605 119.070 0.013 0.000 2.387 119 H HA -0.055 4.499 4.556 -0.003 0.000 0.299 119 H C 2.349 177.727 175.328 0.082 0.000 1.099 119 H CA 1.508 57.578 56.048 0.037 0.000 1.315 119 H CB -0.719 29.048 29.762 0.009 0.000 1.380 119 H HN 0.442 nan 8.280 nan 0.000 0.513 120 A N 0.934 123.904 122.820 0.250 0.000 1.902 120 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 120 A C 2.431 180.176 177.584 0.268 0.000 1.181 120 A CA 1.283 53.453 52.037 0.222 0.000 0.623 120 A CB -1.186 17.945 19.000 0.219 0.000 0.818 120 A HN 0.650 nan 8.150 nan 0.000 0.443 121 W N 0.787 122.148 121.300 0.101 0.000 2.381 121 W HA -0.158 4.499 4.660 -0.004 0.000 0.301 121 W C 1.870 178.431 176.519 0.070 0.000 1.205 121 W CA 1.567 58.961 57.345 0.081 0.000 1.285 121 W CB -0.036 29.490 29.460 0.110 0.000 1.133 121 W HN 0.547 nan 8.180 nan 0.000 0.521 122 E N 0.385 120.645 120.200 0.100 0.000 2.085 122 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 122 E C 2.058 178.607 176.600 -0.085 0.000 0.994 122 E CA 1.560 57.947 56.400 -0.021 0.000 0.801 122 E CB -0.284 29.459 29.700 0.073 0.000 0.743 122 E HN 0.291 nan 8.360 nan 0.000 0.453 123 K N 0.113 120.500 120.400 -0.021 0.000 2.057 123 K HA -0.110 4.209 4.320 -0.003 0.000 0.207 123 K C 2.170 178.727 176.600 -0.072 0.000 1.049 123 K CA 1.136 57.408 56.287 -0.025 0.000 0.931 123 K CB -0.084 32.433 32.500 0.027 0.000 0.714 123 K HN 0.130 nan 8.250 nan 0.000 0.440 124 M N 0.586 120.108 119.600 -0.130 0.000 2.159 124 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 124 M C 2.252 178.354 176.300 -0.328 0.000 1.063 124 M CA 1.489 56.665 55.300 -0.207 0.000 1.110 124 M CB -0.759 31.663 32.600 -0.297 0.000 1.374 124 M HN 0.135 nan 8.290 nan 0.000 0.411 125 I N -0.032 120.258 120.570 -0.466 0.000 2.286 125 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 125 I C 2.285 178.284 176.117 -0.196 0.000 1.115 125 I CA 1.227 62.296 61.300 -0.385 0.000 1.392 125 I CB -0.375 37.391 38.000 -0.390 0.000 1.065 125 I HN 0.367 nan 8.210 nan 0.000 0.418 126 E N 0.656 120.769 120.200 -0.146 0.000 2.106 126 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 126 E C 2.377 178.933 176.600 -0.074 0.000 0.984 126 E CA 0.961 57.308 56.400 -0.089 0.000 0.806 126 E CB -0.046 29.615 29.700 -0.064 0.000 0.750 126 E HN 0.464 nan 8.360 nan 0.000 0.458 127 L N 0.585 121.766 121.223 -0.069 0.000 2.042 127 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 127 L C 2.763 179.596 176.870 -0.061 0.000 1.076 127 L CA 1.424 56.235 54.840 -0.048 0.000 0.749 127 L CB -0.590 41.470 42.059 0.003 0.000 0.893 127 L HN 0.139 nan 8.230 nan 0.000 0.432 128 R N 0.262 120.716 120.500 -0.075 0.000 2.066 128 R HA -0.135 4.204 4.340 -0.003 0.000 0.232 128 R C 2.390 178.654 176.300 -0.060 0.000 1.131 128 R CA 1.399 57.458 56.100 -0.068 0.000 0.955 128 R CB -0.214 30.037 30.300 -0.082 0.000 0.851 128 R HN 0.316 nan 8.270 nan 0.000 0.432 129 A N 0.586 123.367 122.820 -0.065 0.000 1.978 129 A HA -0.111 4.208 4.320 -0.003 0.000 0.220 129 A C 2.112 179.669 177.584 -0.045 0.000 1.170 129 A CA 1.716 53.723 52.037 -0.051 0.000 0.636 129 A CB -0.543 18.426 19.000 -0.051 0.000 0.810 129 A HN 0.521 nan 8.150 nan 0.000 0.448 130 A N -1.763 121.028 122.820 -0.049 0.000 2.238 130 A HA 0.409 4.727 4.320 -0.003 0.000 0.208 130 A C 1.818 179.373 177.584 -0.049 0.000 1.177 130 A CA 1.143 53.153 52.037 -0.046 0.000 0.804 130 A CB -1.037 17.936 19.000 -0.046 0.000 0.823 130 A HN 1.874 nan 8.150 nan 0.000 0.482 131 G N -0.623 108.146 108.800 -0.052 0.000 2.168 131 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.257 131 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.257 131 G C 0.794 175.652 174.900 -0.070 0.000 0.997 131 G CA 0.605 45.672 45.100 -0.055 0.000 0.708 131 G HN 0.501 nan 8.290 nan 0.000 0.520 132 L N -0.809 120.364 121.223 -0.083 0.000 2.291 132 L HA 0.174 4.512 4.340 -0.003 0.000 0.214 132 L C 1.438 178.225 176.870 -0.139 0.000 1.120 132 L CA 1.570 56.340 54.840 -0.116 0.000 0.799 132 L CB -0.125 41.851 42.059 -0.138 0.000 0.925 132 L HN 0.396 nan 8.230 nan 0.000 0.446 133 T N -1.554 112.938 114.554 -0.104 0.000 2.916 133 T HA 0.347 4.696 4.350 -0.003 0.000 0.305 133 T C 0.706 175.368 174.700 -0.063 0.000 1.119 133 T CA -0.641 61.406 62.100 -0.089 0.000 1.008 133 T CB 1.853 70.699 68.868 -0.036 0.000 1.129 133 T HN 0.012 nan 8.240 nan 0.000 0.480 134 R N 1.432 121.885 120.500 -0.079 0.000 2.075 134 R HA 0.215 4.553 4.340 -0.003 0.000 0.226 134 R C 0.386 176.680 176.300 -0.009 0.000 1.114 134 R CA 0.493 56.558 56.100 -0.058 0.000 0.972 134 R CB 0.060 30.303 30.300 -0.095 0.000 0.869 134 R HN 0.417 nan 8.270 nan 0.000 0.437 135 S N 0.604 116.313 115.700 0.015 0.000 2.542 135 S HA 0.545 5.014 4.470 -0.003 0.000 0.293 135 S C -0.366 174.305 174.600 0.118 0.000 1.089 135 S CA -0.898 57.354 58.200 0.087 0.000 0.961 135 S CB 2.259 65.551 63.200 0.154 0.000 1.062 135 S HN 0.222 nan 8.310 nan 0.000 0.483 136 I N -0.635 120.023 120.570 0.145 0.000 2.569 136 I HA 1.001 5.169 4.170 -0.003 0.000 0.296 136 I C 0.102 176.423 176.117 0.341 0.000 1.028 136 I CA -0.793 60.619 61.300 0.186 0.000 1.082 136 I CB 1.764 39.767 38.000 0.006 0.000 1.264 136 I HN 0.716 nan 8.210 nan 0.000 0.429 137 G N 3.742 112.719 108.800 0.295 0.000 2.866 137 G HA2 0.758 4.716 3.960 -0.003 0.000 0.289 137 G HA3 0.758 4.716 3.960 -0.003 0.000 0.289 137 G C -0.933 173.986 174.900 0.032 0.000 1.396 137 G CA -0.524 44.685 45.100 0.181 0.000 0.848 137 G HN 0.924 nan 8.290 nan 0.000 0.515 138 V N -2.584 117.199 119.914 -0.218 0.000 3.156 138 V HA 0.972 5.090 4.120 -0.003 0.000 0.311 138 V C -0.186 175.703 176.094 -0.341 0.000 1.208 138 V CA -0.400 61.629 62.300 -0.453 0.000 1.063 138 V CB 1.396 32.557 31.823 -1.103 0.000 1.098 138 V HN 1.673 nan 8.190 nan 0.000 0.452 139 S N 0.270 115.765 115.700 -0.342 0.000 2.548 139 S HA 0.566 5.035 4.470 -0.003 0.000 0.276 139 S C -0.276 174.251 174.600 -0.122 0.000 1.129 139 S CA -0.167 57.903 58.200 -0.216 0.000 0.931 139 S CB 1.358 64.407 63.200 -0.252 0.000 1.068 139 S HN 1.524 nan 8.310 nan 0.000 0.480 140 N N 0.866 119.491 118.700 -0.125 0.000 2.725 140 N HA -0.164 4.575 4.740 -0.003 0.000 0.249 140 N C -1.108 174.304 175.510 -0.163 0.000 1.103 140 N CA 1.057 54.030 53.050 -0.128 0.000 0.707 140 N CB -1.974 36.411 38.487 -0.169 0.000 1.043 140 N HN 0.817 nan 8.380 nan 0.000 0.553 141 H N 0.238 119.098 119.070 -0.351 0.000 2.604 141 H HA 0.455 5.009 4.556 -0.002 0.000 0.306 141 H C 1.032 176.235 175.328 -0.209 0.000 1.075 141 H CA -0.225 55.567 56.048 -0.426 0.000 1.357 141 H CB 0.585 30.092 29.762 -0.425 0.000 1.426 141 H HN 0.118 nan 8.280 nan 0.000 0.470 142 L N 2.562 123.868 121.223 0.138 0.000 2.479 142 L HA 0.087 4.426 4.340 -0.003 0.000 0.249 142 L C 1.551 178.252 176.870 -0.281 0.000 1.178 142 L CA -0.663 54.144 54.840 -0.055 0.000 0.811 142 L CB 0.365 42.374 42.059 -0.082 0.000 1.187 142 L HN 0.394 nan 8.230 nan 0.000 0.480 143 V N 0.739 120.426 119.914 -0.379 0.000 2.278 143 V HA -0.196 3.923 4.120 -0.003 0.000 0.251 143 V C -0.672 175.074 176.094 -0.580 0.000 1.062 143 V CA 2.202 64.122 62.300 -0.633 0.000 1.038 143 V CB -1.618 29.942 31.823 -0.438 0.000 0.646 143 V HN 0.785 nan 8.190 nan 0.000 0.447 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 1.312 178.382 177.300 -0.384 0.000 1.153 144 P CA 1.681 64.556 63.100 -0.374 0.000 0.848 144 P CB -0.178 31.295 31.700 -0.378 0.000 0.787 145 H N -0.539 118.281 119.070 -0.417 0.000 2.319 145 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 145 H C 2.103 177.247 175.328 -0.307 0.000 1.092 145 H CA 1.199 56.919 56.048 -0.548 0.000 1.302 145 H CB -1.055 28.082 29.762 -1.041 0.000 1.373 145 H HN 0.005 nan 8.280 nan 0.000 0.497 146 L N 0.431 121.474 121.223 -0.301 0.000 2.012 146 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 146 L C 2.493 179.167 176.870 -0.327 0.000 1.073 146 L CA 1.242 55.809 54.840 -0.456 0.000 0.748 146 L CB -0.343 41.099 42.059 -1.028 0.000 0.891 146 L HN 0.339 nan 8.230 nan 0.000 0.431 147 E N -0.018 119.980 120.200 -0.336 0.000 2.085 147 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 147 E C 2.248 178.845 176.600 -0.005 0.000 0.994 147 E CA 1.082 57.437 56.400 -0.076 0.000 0.801 147 E CB -0.200 29.468 29.700 -0.053 0.000 0.743 147 E HN 0.248 nan 8.360 nan 0.000 0.453 148 R N 1.910 122.404 120.500 -0.011 0.000 2.070 148 R HA -0.113 4.225 4.340 -0.003 0.000 0.233 148 R C 2.517 178.870 176.300 0.089 0.000 1.137 148 R CA 1.537 57.673 56.100 0.060 0.000 0.945 148 R CB -0.958 29.421 30.300 0.133 0.000 0.845 148 R HN 0.386 nan 8.270 nan 0.000 0.430 149 I N -1.902 118.727 120.570 0.099 0.000 2.286 149 I HA -0.142 4.026 4.170 -0.003 0.000 0.248 149 I C 1.634 177.836 176.117 0.142 0.000 1.115 149 I CA 1.311 62.670 61.300 0.098 0.000 1.392 149 I CB -0.519 37.399 38.000 -0.137 0.000 1.065 149 I HN -0.069 nan 8.210 nan 0.000 0.418 150 V N 2.167 122.134 119.914 0.090 0.000 2.307 150 V HA -0.206 3.913 4.120 -0.003 0.000 0.245 150 V C 3.169 179.352 176.094 0.148 0.000 1.045 150 V CA 2.080 64.473 62.300 0.154 0.000 1.024 150 V CB -1.031 30.891 31.823 0.165 0.000 0.651 150 V HN 0.607 nan 8.190 nan 0.000 0.449 151 A N -0.278 122.611 122.820 0.114 0.000 1.972 151 A HA -0.048 4.271 4.320 -0.003 0.000 0.219 151 A C 2.333 179.973 177.584 0.093 0.000 1.169 151 A CA 1.978 54.072 52.037 0.095 0.000 0.635 151 A CB -0.562 18.481 19.000 0.072 0.000 0.810 151 A HN 0.562 nan 8.150 nan 0.000 0.446 152 A N -0.844 122.040 122.820 0.106 0.000 1.930 152 A HA 0.049 4.368 4.320 -0.003 0.000 0.215 152 A C 2.325 179.988 177.584 0.132 0.000 1.176 152 A CA 2.213 54.312 52.037 0.103 0.000 0.632 152 A CB -0.669 18.385 19.000 0.090 0.000 0.819 152 A HN 0.734 nan 8.150 nan 0.000 0.445 153 T N -6.118 108.551 114.554 0.193 0.000 2.978 153 T HA 0.420 4.768 4.350 -0.003 0.000 0.248 153 T C 1.466 176.264 174.700 0.163 0.000 1.018 153 T CA 1.182 63.396 62.100 0.191 0.000 1.026 153 T CB 0.309 69.349 68.868 0.286 0.000 1.032 153 T HN 1.693 nan 8.240 nan 0.000 0.485 154 G N 0.896 109.807 108.800 0.185 0.000 2.176 154 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.253 154 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.253 154 G C -0.003 175.010 174.900 0.188 0.000 0.979 154 G CA 0.038 45.230 45.100 0.155 0.000 0.641 154 G HN 0.836 nan 8.290 nan 0.000 0.530 155 V N 1.379 121.466 119.914 0.287 0.000 2.357 155 V HA 0.575 4.693 4.120 -0.003 0.000 0.284 155 V C 0.617 177.017 176.094 0.510 0.000 1.018 155 V CA -0.861 61.648 62.300 0.349 0.000 0.841 155 V CB 1.789 33.764 31.823 0.253 0.000 0.991 155 V HN 0.268 nan 8.190 nan 0.000 0.437 156 V N 7.850 127.974 119.914 0.350 0.000 2.498 156 V HA 0.304 4.422 4.120 -0.003 0.000 0.279 156 V C -1.961 174.339 176.094 0.344 0.000 1.048 156 V CA -1.751 60.724 62.300 0.292 0.000 0.967 156 V CB 1.288 33.241 31.823 0.218 0.000 0.988 156 V HN 0.727 nan 8.190 nan 0.000 0.473 157 P HA 0.135 nan 4.420 nan 0.000 0.269 157 P C 0.437 177.855 177.300 0.197 0.000 1.209 157 P CA -0.033 63.184 63.100 0.195 0.000 0.776 157 P CB 0.894 32.452 31.700 -0.238 0.000 0.876 158 A N 2.840 125.798 122.820 0.229 0.000 1.930 158 A HA 0.118 4.436 4.320 -0.003 0.000 0.215 158 A C 0.790 178.463 177.584 0.148 0.000 1.176 158 A CA 1.385 53.531 52.037 0.182 0.000 0.632 158 A CB -0.156 18.960 19.000 0.194 0.000 0.819 158 A HN 0.430 nan 8.150 nan 0.000 0.445 159 V N -0.090 119.902 119.914 0.130 0.000 2.925 159 V HA 0.437 4.555 4.120 -0.003 0.000 0.311 159 V C -1.440 174.664 176.094 0.017 0.000 1.104 159 V CA -0.916 61.442 62.300 0.097 0.000 0.954 159 V CB 2.039 33.945 31.823 0.138 0.000 1.022 159 V HN 0.416 nan 8.190 nan 0.000 0.427 160 N N 2.673 121.376 118.700 0.006 0.000 2.504 160 N HA 0.259 4.997 4.740 -0.003 0.000 0.280 160 N C -0.857 174.633 175.510 -0.032 0.000 1.052 160 N CA -0.406 52.605 53.050 -0.063 0.000 0.887 160 N CB 1.854 40.295 38.487 -0.076 0.000 1.323 160 N HN 0.783 nan 8.380 nan 0.000 0.509 161 Q N 4.884 124.656 119.800 -0.046 0.000 2.296 161 Q HA 0.455 4.793 4.340 -0.003 0.000 0.257 161 Q C -0.672 175.318 176.000 -0.018 0.000 0.942 161 Q CA -0.396 55.410 55.803 0.006 0.000 0.939 161 Q CB 0.477 29.226 28.738 0.019 0.000 1.198 161 Q HN 0.747 nan 8.270 nan 0.000 0.429 162 I N -0.080 120.517 120.570 0.045 0.000 2.969 162 I HA 0.496 4.664 4.170 -0.003 0.000 0.307 162 I C -0.616 175.636 176.117 0.225 0.000 1.149 162 I CA -1.232 60.102 61.300 0.057 0.000 1.008 162 I CB 2.031 40.019 38.000 -0.019 0.000 1.232 162 I HN 0.545 nan 8.210 nan 0.000 0.435 163 E N 4.234 124.625 120.200 0.318 0.000 2.417 163 E HA 0.339 4.687 4.350 -0.003 0.000 0.261 163 E C -1.679 175.137 176.600 0.361 0.000 1.000 163 E CA -0.119 56.617 56.400 0.562 0.000 0.919 163 E CB 0.916 31.012 29.700 0.662 0.000 0.955 163 E HN 0.653 nan 8.360 nan 0.000 0.455 164 L N 5.547 126.995 121.223 0.375 0.000 2.543 164 L HA 0.434 4.772 4.340 -0.003 0.000 0.265 164 L C -1.520 175.652 176.870 0.503 0.000 0.945 164 L CA -0.495 54.492 54.840 0.245 0.000 0.869 164 L CB 1.655 43.753 42.059 0.064 0.000 1.294 164 L HN 0.896 nan 8.230 nan 0.000 0.405 165 H N 1.622 120.972 119.070 0.468 0.000 2.967 165 H HA 0.457 5.012 4.556 -0.003 0.000 0.318 165 H C -2.832 172.691 175.328 0.325 0.000 1.375 165 H CA -1.508 54.826 56.048 0.476 0.000 1.132 165 H CB 0.539 30.528 29.762 0.379 0.000 1.848 165 H HN 0.085 nan 8.280 nan 0.000 0.524 166 P HA -0.240 nan 4.420 nan 0.000 0.216 166 P C 1.269 178.588 177.300 0.032 0.000 1.154 166 P CA 2.823 65.811 63.100 -0.186 0.000 0.865 166 P CB -0.333 31.105 31.700 -0.438 0.000 0.789 167 A N -3.338 119.577 122.820 0.159 0.000 2.119 167 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 167 A C 0.578 178.165 177.584 0.005 0.000 1.153 167 A CA 0.850 52.865 52.037 -0.037 0.000 0.692 167 A CB -0.887 17.838 19.000 -0.458 0.000 0.799 167 A HN 0.211 nan 8.150 nan 0.000 0.458 168 Y N -0.225 119.881 120.300 -0.324 0.000 2.344 168 Y HA 0.413 4.961 4.550 -0.004 0.000 0.328 168 Y C 0.472 176.251 175.900 -0.202 0.000 1.067 168 Y CA -0.977 56.941 58.100 -0.304 0.000 1.247 168 Y CB 0.855 39.071 38.460 -0.407 0.000 1.113 168 Y HN 0.254 nan 8.280 nan 0.000 0.465 169 Q N 2.453 122.113 119.800 -0.233 0.000 2.317 169 Q HA 0.109 4.447 4.340 -0.003 0.000 0.220 169 Q C -0.138 175.710 176.000 -0.254 0.000 0.873 169 Q CA 0.123 55.850 55.803 -0.128 0.000 0.936 169 Q CB 0.531 29.317 28.738 0.080 0.000 1.105 169 Q HN 0.718 nan 8.270 nan 0.000 0.520 170 Q N 0.367 119.896 119.800 -0.453 0.000 2.439 170 Q HA -0.290 4.048 4.340 -0.003 0.000 0.325 170 Q C 0.308 176.210 176.000 -0.163 0.000 1.372 170 Q CA 0.265 55.852 55.803 -0.360 0.000 0.909 170 Q CB -1.139 27.374 28.738 -0.376 0.000 1.167 170 Q HN 0.411 nan 8.270 nan 0.000 0.418 171 R N 0.712 121.152 120.500 -0.099 0.000 2.119 171 R HA -0.204 4.134 4.340 -0.003 0.000 0.246 171 R C 1.740 178.045 176.300 0.007 0.000 1.146 171 R CA 1.581 57.669 56.100 -0.019 0.000 0.962 171 R CB -0.048 30.256 30.300 0.006 0.000 0.863 171 R HN 0.375 nan 8.270 nan 0.000 0.442 172 E N 0.700 120.895 120.200 -0.008 0.000 2.058 172 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 172 E C 2.069 178.708 176.600 0.066 0.000 0.997 172 E CA 1.249 57.666 56.400 0.029 0.000 0.801 172 E CB -0.218 29.481 29.700 -0.001 0.000 0.746 172 E HN 0.419 nan 8.360 nan 0.000 0.450 173 I N 1.081 121.653 120.570 0.005 0.000 2.142 173 I HA -0.270 3.899 4.170 -0.003 0.000 0.240 173 I C 2.712 178.892 176.117 0.104 0.000 1.078 173 I CA 1.826 63.135 61.300 0.015 0.000 1.343 173 I CB -0.969 36.992 38.000 -0.066 0.000 1.046 173 I HN 0.171 nan 8.210 nan 0.000 0.405 174 T N -1.738 112.850 114.554 0.057 0.000 2.788 174 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 174 T C 1.542 176.340 174.700 0.164 0.000 1.044 174 T CA 1.537 63.703 62.100 0.110 0.000 1.139 174 T CB -0.467 68.467 68.868 0.110 0.000 0.867 174 T HN 0.213 nan 8.240 nan 0.000 0.454 175 D N 0.214 120.701 120.400 0.145 0.000 2.097 175 D HA -0.047 4.591 4.640 -0.003 0.000 0.195 175 D C 1.514 177.923 176.300 0.181 0.000 0.989 175 D CA 0.921 55.000 54.000 0.131 0.000 0.827 175 D CB -0.648 40.212 40.800 0.101 0.000 0.966 175 D HN 0.625 nan 8.370 nan 0.000 0.456 176 W N 1.915 123.255 121.300 0.068 0.000 2.335 176 W HA -0.210 4.448 4.660 -0.004 0.000 0.311 176 W C 2.453 179.092 176.519 0.199 0.000 1.213 176 W CA 2.544 59.970 57.345 0.135 0.000 1.274 176 W CB -0.225 29.266 29.460 0.053 0.000 1.148 176 W HN -0.023 nan 8.180 nan 0.000 0.498 177 A N 0.669 123.798 122.820 0.515 0.000 1.883 177 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 177 A C 2.061 179.740 177.584 0.159 0.000 1.186 177 A CA 2.829 55.093 52.037 0.378 0.000 0.624 177 A CB -1.662 17.504 19.000 0.278 0.000 0.822 177 A HN 0.454 nan 8.150 nan 0.000 0.444 178 A N -0.371 122.518 122.820 0.114 0.000 1.940 178 A HA 0.137 4.455 4.320 -0.003 0.000 0.219 178 A C 2.432 179.976 177.584 -0.066 0.000 1.176 178 A CA 2.136 54.193 52.037 0.032 0.000 0.631 178 A CB -0.919 18.099 19.000 0.029 0.000 0.814 178 A HN 1.164 nan 8.150 nan 0.000 0.446 179 A N -1.528 121.213 122.820 -0.132 0.000 2.066 179 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 179 A C 1.519 178.733 177.584 -0.617 0.000 1.157 179 A CA 1.523 53.349 52.037 -0.352 0.000 0.670 179 A CB -0.546 18.205 19.000 -0.416 0.000 0.804 179 A HN 0.671 nan 8.150 nan 0.000 0.453 180 H N -0.892 117.943 119.070 -0.392 0.000 2.592 180 H HA 0.209 4.763 4.556 -0.003 0.000 0.279 180 H C -0.479 174.755 175.328 -0.157 0.000 1.089 180 H CA -0.039 55.776 56.048 -0.388 0.000 1.150 180 H CB 0.492 29.779 29.762 -0.792 0.000 1.575 180 H HN 0.322 nan 8.280 nan 0.000 0.547 181 D N 0.007 120.393 120.400 -0.023 0.000 2.981 181 D HA -0.142 4.496 4.640 -0.003 0.000 0.223 181 D C -0.604 175.743 176.300 0.078 0.000 1.151 181 D CA 0.429 54.443 54.000 0.022 0.000 0.827 181 D CB -1.485 39.324 40.800 0.013 0.000 1.101 181 D HN 0.176 nan 8.370 nan 0.000 0.426 182 V N 0.764 120.748 119.914 0.116 0.000 2.407 182 V HA 0.200 4.318 4.120 -0.003 0.000 0.278 182 V C 0.776 176.951 176.094 0.135 0.000 1.037 182 V CA -0.588 61.803 62.300 0.151 0.000 0.900 182 V CB 1.994 33.952 31.823 0.225 0.000 0.983 182 V HN -0.110 nan 8.190 nan 0.000 0.459 183 K N 4.223 124.695 120.400 0.120 0.000 2.185 183 K HA 0.492 4.811 4.320 -0.003 0.000 0.271 183 K C -0.521 176.152 176.600 0.120 0.000 1.013 183 K CA -0.477 55.883 56.287 0.121 0.000 0.943 183 K CB 1.381 33.944 32.500 0.104 0.000 0.998 183 K HN 0.370 nan 8.250 nan 0.000 0.468 184 I N 1.844 122.500 120.570 0.143 0.000 2.354 184 I HA 0.172 4.341 4.170 -0.003 0.000 0.292 184 I C 0.462 176.613 176.117 0.057 0.000 0.989 184 I CA -0.455 60.882 61.300 0.060 0.000 1.188 184 I CB 1.461 39.422 38.000 -0.064 0.000 1.342 184 I HN 0.564 nan 8.210 nan 0.000 0.457 185 E N 5.060 125.286 120.200 0.044 0.000 2.133 185 E HA 0.299 4.647 4.350 -0.003 0.000 0.274 185 E C -0.933 175.707 176.600 0.067 0.000 0.930 185 E CA -0.431 56.021 56.400 0.088 0.000 0.770 185 E CB 1.129 30.945 29.700 0.193 0.000 1.104 185 E HN 0.494 nan 8.360 nan 0.000 0.403 186 S N 4.885 120.605 115.700 0.035 0.000 2.414 186 S HA 0.045 4.513 4.470 -0.003 0.000 0.290 186 S C -0.806 173.874 174.600 0.133 0.000 1.160 186 S CA -0.526 57.702 58.200 0.047 0.000 1.069 186 S CB -0.141 63.058 63.200 -0.001 0.000 1.012 186 S HN 0.484 nan 8.310 nan 0.000 0.510 187 W N 3.258 124.592 121.300 0.057 0.000 2.322 187 W HA 0.482 5.142 4.660 0.000 0.000 0.307 187 W C 0.852 177.451 176.519 0.133 0.000 1.220 187 W CA 0.306 57.704 57.345 0.088 0.000 1.210 187 W CB 0.393 29.906 29.460 0.087 0.000 1.223 187 W HN 0.906 nan 8.180 nan 0.000 0.511 188 G N 6.795 115.163 108.800 -0.720 0.000 2.272 188 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.280 188 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.280 188 G C -1.063 173.762 174.900 -0.126 0.000 1.067 188 G CA -0.119 44.619 45.100 -0.604 0.000 0.902 188 G HN 0.520 nan 8.290 nan 0.000 0.500 189 P HA -0.156 nan 4.420 nan 0.000 0.218 189 P C 1.395 178.829 177.300 0.223 0.000 1.150 189 P CA 1.201 64.295 63.100 -0.009 0.000 0.841 189 P CB 0.014 31.502 31.700 -0.353 0.000 0.784 190 L N -2.418 118.807 121.223 0.003 0.000 2.928 190 L HA 0.472 4.810 4.340 -0.003 0.000 0.246 190 L C 1.537 178.184 176.870 -0.372 0.000 1.239 190 L CA 0.254 55.056 54.840 -0.064 0.000 1.035 190 L CB -0.731 41.359 42.059 0.052 0.000 1.360 190 L HN 0.065 nan 8.230 nan 0.000 0.529 191 G N -0.113 108.396 108.800 -0.486 0.000 2.220 191 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.269 191 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.269 191 G C 0.638 175.255 174.900 -0.471 0.000 0.977 191 G CA 0.536 45.137 45.100 -0.831 0.000 0.634 191 G HN 0.537 nan 8.290 nan 0.000 0.539 192 Q N -2.444 117.137 119.800 -0.365 0.000 2.503 192 Q HA -0.145 4.194 4.340 -0.003 0.000 0.267 192 Q C 1.597 177.474 176.000 -0.205 0.000 1.030 192 Q CA 1.624 57.274 55.803 -0.255 0.000 1.041 192 Q CB -1.740 26.876 28.738 -0.204 0.000 1.406 192 Q HN 2.452 nan 8.270 nan 0.000 0.524 193 G N -0.259 108.366 108.800 -0.291 0.000 2.203 193 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.263 193 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.263 193 G C 0.554 175.344 174.900 -0.182 0.000 1.012 193 G CA 0.915 45.867 45.100 -0.247 0.000 0.749 193 G HN 0.448 nan 8.290 nan 0.000 0.512 194 K N -1.267 119.029 120.400 -0.173 0.000 2.365 194 K HA 0.279 4.597 4.320 -0.003 0.000 0.197 194 K C 0.720 177.368 176.600 0.080 0.000 1.042 194 K CA 1.172 57.449 56.287 -0.017 0.000 0.987 194 K CB 0.167 32.699 32.500 0.053 0.000 0.779 194 K HN 0.839 nan 8.250 nan 0.000 0.484 195 Y N -3.060 117.148 120.300 -0.153 0.000 2.638 195 Y HA 0.346 4.896 4.550 -0.001 0.000 0.335 195 Y C -1.246 174.549 175.900 -0.175 0.000 1.155 195 Y CA -2.226 55.797 58.100 -0.128 0.000 1.046 195 Y CB 0.568 38.973 38.460 -0.092 0.000 1.303 195 Y HN -0.278 nan 8.280 nan 0.000 0.460 196 D N 1.958 122.337 120.400 -0.034 0.000 2.489 196 D HA 0.058 4.697 4.640 -0.003 0.000 0.237 196 D C 0.445 176.623 176.300 -0.203 0.000 1.212 196 D CA 0.283 54.204 54.000 -0.133 0.000 1.058 196 D CB 0.426 41.217 40.800 -0.016 0.000 1.098 196 D HN 0.690 nan 8.370 nan 0.000 0.509 197 L N 3.161 124.019 121.223 -0.607 0.000 2.127 197 L HA 0.060 4.399 4.340 -0.003 0.000 0.203 197 L C 1.473 178.167 176.870 -0.293 0.000 1.080 197 L CA 1.468 55.959 54.840 -0.582 0.000 0.768 197 L CB -0.390 41.067 42.059 -1.004 0.000 0.924 197 L HN 0.183 nan 8.230 nan 0.000 0.444 198 F N -0.022 119.854 119.950 -0.122 0.000 2.365 198 F HA 0.139 4.665 4.527 -0.001 0.000 0.300 198 F C 2.382 178.155 175.800 -0.044 0.000 1.090 198 F CA 0.637 58.593 58.000 -0.073 0.000 1.408 198 F CB -1.534 37.425 39.000 -0.068 0.000 1.060 198 F HN 0.197 nan 8.300 nan 0.000 0.534 199 G N -0.632 108.224 108.800 0.093 0.000 2.939 199 G HA2 0.297 4.256 3.960 -0.003 0.000 0.210 199 G HA3 0.297 4.256 3.960 -0.003 0.000 0.210 199 G C 0.693 175.619 174.900 0.044 0.000 1.160 199 G CA 0.342 45.480 45.100 0.062 0.000 0.770 199 G HN 0.383 nan 8.290 nan 0.000 0.543 200 A N 0.695 123.538 122.820 0.038 0.000 2.477 200 A HA 0.348 4.667 4.320 -0.003 0.000 0.246 200 A C 1.325 178.926 177.584 0.029 0.000 1.078 200 A CA -0.065 51.991 52.037 0.033 0.000 0.770 200 A CB 0.410 19.430 19.000 0.033 0.000 1.011 200 A HN 0.396 nan 8.150 nan 0.000 0.494 201 E N 2.388 122.601 120.200 0.022 0.000 2.086 201 E HA -0.211 4.137 4.350 -0.003 0.000 0.200 201 E C -0.695 175.916 176.600 0.018 0.000 1.012 201 E CA 1.819 58.230 56.400 0.019 0.000 0.812 201 E CB -1.162 28.547 29.700 0.015 0.000 0.743 201 E HN 0.606 nan 8.360 nan 0.000 0.453 202 P HA -0.094 nan 4.420 nan 0.000 0.218 202 P C 1.715 179.021 177.300 0.009 0.000 1.149 202 P CA 0.875 63.977 63.100 0.003 0.000 0.817 202 P CB -0.007 31.677 31.700 -0.026 0.000 0.785 203 V N 0.310 120.231 119.914 0.010 0.000 2.283 203 V HA -0.201 3.917 4.120 -0.003 0.000 0.243 203 V C 2.732 178.861 176.094 0.059 0.000 1.039 203 V CA 2.655 64.978 62.300 0.039 0.000 1.016 203 V CB -2.146 29.717 31.823 0.066 0.000 0.650 203 V HN 0.255 nan 8.190 nan 0.000 0.449 204 T N -0.603 113.982 114.554 0.051 0.000 2.788 204 T HA -0.155 4.194 4.350 -0.003 0.000 0.268 204 T C 1.902 176.619 174.700 0.030 0.000 1.044 204 T CA 1.576 63.699 62.100 0.038 0.000 1.139 204 T CB -0.499 68.388 68.868 0.031 0.000 0.867 204 T HN 0.448 nan 8.240 nan 0.000 0.454 205 A N 1.750 124.590 122.820 0.032 0.000 1.933 205 A HA 0.365 4.683 4.320 -0.003 0.000 0.218 205 A C 2.795 180.408 177.584 0.047 0.000 1.175 205 A CA 1.792 53.846 52.037 0.028 0.000 0.628 205 A CB -1.298 17.718 19.000 0.027 0.000 0.814 205 A HN 0.770 nan 8.150 nan 0.000 0.444 206 A N -0.289 122.587 122.820 0.093 0.000 1.897 206 A HA 0.290 4.608 4.320 -0.003 0.000 0.215 206 A C 2.487 180.186 177.584 0.193 0.000 1.181 206 A CA 1.695 53.850 52.037 0.197 0.000 0.620 206 A CB -0.954 18.183 19.000 0.229 0.000 0.821 206 A HN 0.964 nan 8.150 nan 0.000 0.443 207 A N 0.218 123.091 122.820 0.088 0.000 1.865 207 A HA 0.095 4.413 4.320 -0.003 0.000 0.217 207 A C 2.532 180.103 177.584 -0.021 0.000 1.191 207 A CA 2.341 54.385 52.037 0.011 0.000 0.623 207 A CB -1.157 17.835 19.000 -0.014 0.000 0.826 207 A HN 1.071 nan 8.150 nan 0.000 0.444 208 A N -0.237 122.574 122.820 -0.016 0.000 1.883 208 A HA 0.113 4.431 4.320 -0.003 0.000 0.217 208 A C 2.530 180.073 177.584 -0.068 0.000 1.186 208 A CA 2.367 54.381 52.037 -0.038 0.000 0.624 208 A CB -1.100 17.884 19.000 -0.027 0.000 0.822 208 A HN 1.149 nan 8.150 nan 0.000 0.444 209 A N -1.492 121.272 122.820 -0.092 0.000 1.933 209 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 209 A C 1.917 179.305 177.584 -0.327 0.000 1.175 209 A CA 1.526 53.429 52.037 -0.224 0.000 0.628 209 A CB -0.724 18.091 19.000 -0.309 0.000 0.814 209 A HN 0.692 nan 8.150 nan 0.000 0.444 210 H N -1.532 117.497 119.070 -0.069 0.000 2.551 210 H HA 0.255 4.810 4.556 -0.002 0.000 0.271 210 H C 1.472 176.662 175.328 -0.230 0.000 0.984 210 H CA 0.472 56.436 56.048 -0.140 0.000 1.164 210 H CB 0.096 29.738 29.762 -0.200 0.000 1.437 210 H HN 0.619 nan 8.280 nan 0.000 0.550 211 G N 1.912 110.654 108.800 -0.097 0.000 2.221 211 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.265 211 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.265 211 G C 0.175 174.968 174.900 -0.180 0.000 1.041 211 G CA 0.250 45.281 45.100 -0.114 0.000 0.807 211 G HN 0.176 nan 8.290 nan 0.000 0.502 212 K N -0.313 119.944 120.400 -0.238 0.000 2.313 212 K HA 0.726 5.045 4.320 -0.003 0.000 0.235 212 K C 0.895 177.386 176.600 -0.180 0.000 1.035 212 K CA 0.069 56.177 56.287 -0.299 0.000 0.868 212 K CB 1.088 33.219 32.500 -0.614 0.000 1.232 212 K HN 0.402 nan 8.250 nan 0.000 0.459 213 T N -2.074 112.382 114.554 -0.164 0.000 2.874 213 T HA 0.237 4.586 4.350 -0.003 0.000 0.281 213 T C -1.862 172.752 174.700 -0.145 0.000 0.994 213 T CA -1.536 60.471 62.100 -0.156 0.000 1.015 213 T CB 1.026 69.783 68.868 -0.185 0.000 1.028 213 T HN 0.109 nan 8.240 nan 0.000 0.523 214 P HA -0.030 nan 4.420 nan 0.000 0.215 214 P C 1.703 178.929 177.300 -0.122 0.000 1.153 214 P CA 1.577 64.613 63.100 -0.106 0.000 0.853 214 P CB -0.426 31.235 31.700 -0.066 0.000 0.788 215 A N -0.100 122.443 122.820 -0.463 0.000 1.908 215 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 215 A C 2.296 179.884 177.584 0.007 0.000 1.181 215 A CA 1.813 53.698 52.037 -0.253 0.000 0.627 215 A CB -1.429 17.335 19.000 -0.393 0.000 0.818 215 A HN 0.207 nan 8.150 nan 0.000 0.445 216 Q N -0.769 119.018 119.800 -0.021 0.000 2.050 216 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 216 Q C 2.474 178.620 176.000 0.244 0.000 0.980 216 Q CA 1.397 57.253 55.803 0.088 0.000 0.840 216 Q CB -0.415 28.332 28.738 0.015 0.000 0.898 216 Q HN 0.690 nan 8.270 nan 0.000 0.424 217 A N 0.408 123.345 122.820 0.195 0.000 1.908 217 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 217 A C 2.342 180.086 177.584 0.267 0.000 1.181 217 A CA 1.566 53.774 52.037 0.285 0.000 0.627 217 A CB -0.773 18.337 19.000 0.183 0.000 0.818 217 A HN 0.223 nan 8.150 nan 0.000 0.445 218 V N 0.018 120.077 119.914 0.241 0.000 2.358 218 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 218 V C 2.551 178.926 176.094 0.468 0.000 1.047 218 V CA 1.836 64.318 62.300 0.304 0.000 1.035 218 V CB -0.776 31.226 31.823 0.298 0.000 0.658 218 V HN 0.564 nan 8.190 nan 0.000 0.452 219 L N -0.370 121.055 121.223 0.337 0.000 2.042 219 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 219 L C 2.778 179.752 176.870 0.173 0.000 1.076 219 L CA 1.739 56.739 54.840 0.265 0.000 0.749 219 L CB -0.507 41.617 42.059 0.108 0.000 0.893 219 L HN 0.269 nan 8.230 nan 0.000 0.432 220 R N -0.391 120.160 120.500 0.084 0.000 2.096 220 R HA -0.243 4.096 4.340 -0.003 0.000 0.235 220 R C 1.973 178.250 176.300 -0.039 0.000 1.127 220 R CA 1.615 57.622 56.100 -0.154 0.000 0.968 220 R CB -0.838 29.206 30.300 -0.428 0.000 0.861 220 R HN 0.451 nan 8.270 nan 0.000 0.440 221 W N 0.554 121.813 121.300 -0.069 0.000 2.335 221 W HA -0.240 4.416 4.660 -0.006 0.000 0.311 221 W C 1.920 178.370 176.519 -0.115 0.000 1.213 221 W CA 2.138 59.428 57.345 -0.091 0.000 1.274 221 W CB -0.492 28.935 29.460 -0.056 0.000 1.148 221 W HN 0.212 nan 8.180 nan 0.000 0.498 222 H N 0.120 119.230 119.070 0.067 0.000 2.319 222 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 222 H C 2.297 177.472 175.328 -0.255 0.000 1.092 222 H CA 2.349 58.362 56.048 -0.057 0.000 1.302 222 H CB -0.825 29.069 29.762 0.219 0.000 1.373 222 H HN 0.249 nan 8.280 nan 0.000 0.497 223 L N 0.604 121.808 121.223 -0.033 0.000 1.989 223 L HA -0.242 4.096 4.340 -0.003 0.000 0.211 223 L C 2.753 179.481 176.870 -0.236 0.000 1.071 223 L CA 1.386 56.150 54.840 -0.128 0.000 0.749 223 L CB -0.550 41.404 42.059 -0.176 0.000 0.890 223 L HN 0.237 nan 8.230 nan 0.000 0.431 224 Q N -0.048 119.583 119.800 -0.283 0.000 2.234 224 Q HA -0.214 4.125 4.340 -0.003 0.000 0.206 224 Q C 1.958 177.719 176.000 -0.398 0.000 0.980 224 Q CA 1.314 56.941 55.803 -0.293 0.000 0.869 224 Q CB 0.011 28.597 28.738 -0.254 0.000 0.912 224 Q HN 0.421 nan 8.270 nan 0.000 0.436 225 K N -1.021 119.002 120.400 -0.629 0.000 2.486 225 K HA 0.033 4.352 4.320 -0.003 0.000 0.194 225 K C 0.809 176.833 176.600 -0.960 0.000 1.033 225 K CA 0.513 56.242 56.287 -0.929 0.000 1.004 225 K CB 0.431 32.060 32.500 -1.451 0.000 0.798 225 K HN 0.332 nan 8.250 nan 0.000 0.495 226 G N 0.931 109.370 108.800 -0.602 0.000 2.132 226 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.234 226 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.234 226 G C -0.190 174.623 174.900 -0.144 0.000 0.989 226 G CA -0.387 44.518 45.100 -0.325 0.000 0.676 226 G HN 0.095 nan 8.290 nan 0.000 0.522 227 F N -0.229 119.684 119.950 -0.063 0.000 2.378 227 F HA 0.672 5.195 4.527 -0.005 0.000 0.325 227 F C 0.856 176.634 175.800 -0.036 0.000 1.097 227 F CA -1.818 56.168 58.000 -0.023 0.000 1.079 227 F CB 1.274 40.295 39.000 0.035 0.000 1.240 227 F HN -0.044 nan 8.300 nan 0.000 0.519 228 V N 3.011 123.023 119.914 0.163 0.000 2.439 228 V HA 0.617 4.735 4.120 -0.003 0.000 0.282 228 V C -0.276 175.738 176.094 -0.133 0.000 1.039 228 V CA -0.646 61.633 62.300 -0.035 0.000 0.913 228 V CB 1.378 33.168 31.823 -0.055 0.000 0.983 228 V HN 0.637 nan 8.190 nan 0.000 0.460 229 V N 1.717 121.448 119.914 -0.306 0.000 2.962 229 V HA 0.704 4.822 4.120 -0.003 0.000 0.313 229 V C -1.201 174.554 176.094 -0.565 0.000 1.099 229 V CA -0.821 61.288 62.300 -0.317 0.000 0.971 229 V CB 2.242 33.947 31.823 -0.198 0.000 1.028 229 V HN 0.553 nan 8.190 nan 0.000 0.430 230 F N 2.636 122.526 119.950 -0.101 0.000 2.622 230 F HA 0.532 5.052 4.527 -0.012 0.000 0.338 230 F C -2.405 173.302 175.800 -0.154 0.000 1.334 230 F CA -2.058 55.863 58.000 -0.131 0.000 1.179 230 F CB 1.329 40.225 39.000 -0.173 0.000 1.471 230 F HN 0.348 nan 8.300 nan 0.000 0.576 231 P HA -0.012 nan 4.420 nan 0.000 0.262 231 P C -0.510 176.743 177.300 -0.078 0.000 1.199 231 P CA -0.195 62.886 63.100 -0.033 0.000 0.763 231 P CB 0.359 32.081 31.700 0.036 0.000 0.790 232 K N 1.059 121.310 120.400 -0.249 0.000 2.228 232 K HA 0.519 4.837 4.320 -0.003 0.000 0.284 232 K C 0.457 176.970 176.600 -0.145 0.000 1.088 232 K CA -0.350 55.698 56.287 -0.399 0.000 0.941 232 K CB -0.434 31.377 32.500 -1.148 0.000 1.158 232 K HN 0.406 nan 8.250 nan 0.000 0.438 233 S N 2.306 118.065 115.700 0.098 0.000 2.654 233 S HA 0.480 4.948 4.470 -0.003 0.000 0.283 233 S C 0.746 175.547 174.600 0.335 0.000 1.180 233 S CA -0.904 57.426 58.200 0.217 0.000 1.021 233 S CB 1.079 64.408 63.200 0.214 0.000 1.018 233 S HN 0.333 nan 8.310 nan 0.000 0.532 234 V N 0.864 120.929 119.914 0.253 0.000 3.278 234 V HA 0.341 4.460 4.120 -0.003 0.000 0.215 234 V C 1.439 177.610 176.094 0.128 0.000 1.287 234 V CA 0.780 63.203 62.300 0.205 0.000 1.302 234 V CB -0.887 31.038 31.823 0.171 0.000 1.228 234 V HN 0.991 nan 8.190 nan 0.000 0.523 235 R N 1.230 121.792 120.500 0.104 0.000 2.543 235 R HA 0.328 4.666 4.340 -0.003 0.000 0.277 235 R C 1.282 177.622 176.300 0.067 0.000 1.074 235 R CA 0.396 56.538 56.100 0.070 0.000 1.076 235 R CB -0.750 29.584 30.300 0.057 0.000 0.993 235 R HN 0.441 nan 8.270 nan 0.000 0.459 236 R N 1.047 121.576 120.500 0.048 0.000 2.117 236 R HA -0.213 4.126 4.340 -0.003 0.000 0.243 236 R C 2.525 178.859 176.300 0.055 0.000 1.143 236 R CA 2.544 58.672 56.100 0.045 0.000 0.968 236 R CB -0.477 29.842 30.300 0.031 0.000 0.863 236 R HN 0.927 nan 8.270 nan 0.000 0.444 237 E N 0.275 120.502 120.200 0.045 0.000 2.070 237 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 237 E C 2.203 178.833 176.600 0.051 0.000 1.004 237 E CA 2.241 58.665 56.400 0.039 0.000 0.805 237 E CB -1.063 28.652 29.700 0.025 0.000 0.744 237 E HN 0.719 nan 8.360 nan 0.000 0.451 238 R N -0.124 120.413 120.500 0.061 0.000 2.092 238 R HA 0.241 4.579 4.340 -0.003 0.000 0.231 238 R C 2.625 178.999 176.300 0.123 0.000 1.119 238 R CA 1.468 57.613 56.100 0.074 0.000 0.970 238 R CB -1.199 29.146 30.300 0.074 0.000 0.864 238 R HN 0.452 nan 8.270 nan 0.000 0.440 239 L N 0.723 122.032 121.223 0.144 0.000 2.042 239 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 239 L C 2.660 179.699 176.870 0.283 0.000 1.076 239 L CA 2.328 57.309 54.840 0.234 0.000 0.749 239 L CB -0.287 41.867 42.059 0.159 0.000 0.893 239 L HN 0.515 nan 8.230 nan 0.000 0.432 240 E N -0.615 119.679 120.200 0.157 0.000 2.017 240 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 240 E C 2.177 178.830 176.600 0.088 0.000 0.997 240 E CA 1.468 57.929 56.400 0.102 0.000 0.804 240 E CB -0.107 29.630 29.700 0.061 0.000 0.757 240 E HN 0.485 nan 8.360 nan 0.000 0.448 241 E N 0.497 120.742 120.200 0.075 0.000 2.085 241 E HA -0.188 4.161 4.350 -0.003 0.000 0.194 241 E C 1.898 178.544 176.600 0.078 0.000 0.994 241 E CA 0.912 57.343 56.400 0.052 0.000 0.801 241 E CB -0.035 29.675 29.700 0.017 0.000 0.743 241 E HN 0.143 nan 8.360 nan 0.000 0.453 242 N N 0.479 119.255 118.700 0.127 0.000 2.272 242 N HA -0.150 4.588 4.740 -0.003 0.000 0.185 242 N C 1.577 177.193 175.510 0.177 0.000 1.014 242 N CA 0.653 53.801 53.050 0.163 0.000 0.870 242 N CB -0.065 38.563 38.487 0.235 0.000 0.975 242 N HN 0.109 nan 8.380 nan 0.000 0.433 243 L N 0.333 121.645 121.223 0.148 0.000 2.307 243 L HA 0.112 4.450 4.340 -0.003 0.000 0.211 243 L C 0.251 177.201 176.870 0.134 0.000 1.099 243 L CA 1.020 55.888 54.840 0.046 0.000 0.816 243 L CB -0.138 41.767 42.059 -0.257 0.000 0.952 243 L HN -0.132 nan 8.230 nan 0.000 0.455 244 D N -0.173 120.286 120.400 0.099 0.000 2.934 244 D HA 0.089 4.727 4.640 -0.003 0.000 0.237 244 D C 0.387 176.761 176.300 0.123 0.000 1.158 244 D CA 0.336 54.408 54.000 0.120 0.000 0.971 244 D CB -0.125 40.721 40.800 0.077 0.000 1.123 244 D HN 0.153 nan 8.370 nan 0.000 0.467 245 V N -1.072 118.850 119.914 0.013 0.000 2.909 245 V HA 0.413 4.532 4.120 -0.003 0.000 0.362 245 V C 0.151 175.894 176.094 -0.584 0.000 1.356 245 V CA -0.502 61.725 62.300 -0.122 0.000 1.195 245 V CB -1.008 30.680 31.823 -0.226 0.000 1.256 245 V HN 0.039 nan 8.190 nan 0.000 0.567 246 F N 1.208 121.172 119.950 0.024 0.000 2.729 246 F HA 0.360 4.880 4.527 -0.012 0.000 0.315 246 F C 1.423 177.218 175.800 -0.008 0.000 1.102 246 F CA -0.170 57.798 58.000 -0.054 0.000 1.204 246 F CB 0.716 39.685 39.000 -0.050 0.000 1.052 246 F HN 0.361 nan 8.300 nan 0.000 0.551 247 D N 0.199 120.729 120.400 0.216 0.000 2.369 247 D HA 0.070 4.709 4.640 -0.003 0.000 0.211 247 D C 0.147 176.615 176.300 0.280 0.000 1.077 247 D CA 0.166 54.297 54.000 0.217 0.000 0.842 247 D CB -0.368 40.552 40.800 0.200 0.000 0.947 247 D HN 0.208 nan 8.370 nan 0.000 0.509 248 F N -1.113 118.816 119.950 -0.035 0.000 2.662 248 F HA 0.688 5.211 4.527 -0.007 0.000 0.312 248 F C -1.632 174.081 175.800 -0.146 0.000 1.113 248 F CA -1.440 56.516 58.000 -0.074 0.000 0.951 248 F CB 1.333 40.266 39.000 -0.112 0.000 1.344 248 F HN -0.357 nan 8.300 nan 0.000 0.462 249 D N 2.531 122.826 120.400 -0.174 0.000 2.863 249 D HA 0.403 5.042 4.640 -0.003 0.000 0.245 249 D C -0.877 175.303 176.300 -0.200 0.000 1.211 249 D CA -0.205 53.634 54.000 -0.269 0.000 0.888 249 D CB 2.884 43.625 40.800 -0.098 0.000 1.483 249 D HN 0.554 nan 8.370 nan 0.000 0.533 250 L N 1.858 122.945 121.223 -0.226 0.000 2.380 250 L HA 0.182 4.520 4.340 -0.003 0.000 0.273 250 L C 1.626 178.547 176.870 0.085 0.000 1.138 250 L CA -0.298 54.542 54.840 0.001 0.000 0.832 250 L CB 0.486 42.571 42.059 0.043 0.000 1.124 250 L HN 0.399 nan 8.230 nan 0.000 0.454 251 T N -2.183 112.478 114.554 0.178 0.000 2.748 251 T HA 0.010 4.358 4.350 -0.003 0.000 0.304 251 T C 0.831 175.578 174.700 0.079 0.000 1.041 251 T CA -0.659 61.508 62.100 0.113 0.000 1.033 251 T CB 0.845 69.781 68.868 0.113 0.000 0.995 251 T HN 0.535 nan 8.240 nan 0.000 0.536 252 D N 0.730 121.161 120.400 0.052 0.000 2.144 252 D HA -0.065 4.573 4.640 -0.003 0.000 0.199 252 D C 2.247 178.581 176.300 0.057 0.000 0.984 252 D CA 1.500 55.524 54.000 0.040 0.000 0.834 252 D CB -0.637 40.176 40.800 0.022 0.000 0.955 252 D HN 0.708 nan 8.370 nan 0.000 0.465 253 T N 0.833 115.422 114.554 0.059 0.000 2.777 253 T HA -0.117 4.231 4.350 -0.003 0.000 0.266 253 T C 1.838 176.585 174.700 0.078 0.000 1.040 253 T CA 1.029 63.164 62.100 0.059 0.000 1.141 253 T CB -0.130 68.767 68.868 0.047 0.000 0.868 253 T HN 0.254 nan 8.240 nan 0.000 0.444 254 E N 0.477 120.737 120.200 0.101 0.000 2.077 254 E HA -0.074 4.274 4.350 -0.003 0.000 0.193 254 E C 2.141 178.827 176.600 0.142 0.000 0.989 254 E CA 0.946 57.421 56.400 0.125 0.000 0.800 254 E CB -0.256 29.555 29.700 0.184 0.000 0.746 254 E HN 0.468 nan 8.360 nan 0.000 0.452 255 I N 0.841 121.509 120.570 0.163 0.000 2.179 255 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 255 I C 2.492 178.750 176.117 0.235 0.000 1.088 255 I CA 0.973 62.422 61.300 0.248 0.000 1.357 255 I CB -0.285 37.810 38.000 0.159 0.000 1.051 255 I HN 0.103 nan 8.210 nan 0.000 0.409 256 A N 0.668 123.572 122.820 0.140 0.000 1.933 256 A HA -0.158 4.161 4.320 -0.003 0.000 0.218 256 A C 2.520 180.161 177.584 0.094 0.000 1.175 256 A CA 1.797 53.902 52.037 0.113 0.000 0.628 256 A CB -0.758 18.285 19.000 0.072 0.000 0.814 256 A HN 0.443 nan 8.150 nan 0.000 0.444 257 A N -0.136 122.728 122.820 0.074 0.000 1.930 257 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 257 A C 2.098 179.687 177.584 0.009 0.000 1.175 257 A CA 1.482 53.543 52.037 0.040 0.000 0.627 257 A CB -0.511 18.510 19.000 0.035 0.000 0.815 257 A HN 0.510 nan 8.150 nan 0.000 0.443 258 I N -0.416 120.147 120.570 -0.011 0.000 2.233 258 I HA -0.172 3.996 4.170 -0.003 0.000 0.243 258 I C 1.745 177.801 176.117 -0.101 0.000 1.093 258 I CA 1.181 62.366 61.300 -0.191 0.000 1.380 258 I CB -0.495 37.182 38.000 -0.537 0.000 1.067 258 I HN 0.180 nan 8.210 nan 0.000 0.413 259 D N 1.467 121.976 120.400 0.181 0.000 2.158 259 D HA -0.181 4.458 4.640 -0.003 0.000 0.197 259 D C 2.111 178.488 176.300 0.128 0.000 0.995 259 D CA 1.522 55.693 54.000 0.285 0.000 0.846 259 D CB -0.147 40.822 40.800 0.282 0.000 0.941 259 D HN 0.344 nan 8.370 nan 0.000 0.456 260 A N 0.112 122.975 122.820 0.072 0.000 2.216 260 A HA -0.059 4.259 4.320 -0.003 0.000 0.214 260 A C 2.020 179.614 177.584 0.017 0.000 1.160 260 A CA 0.458 52.520 52.037 0.042 0.000 0.725 260 A CB -0.569 18.451 19.000 0.033 0.000 0.784 260 A HN 0.191 nan 8.150 nan 0.000 0.472 261 M N -0.203 119.395 119.600 -0.003 0.000 2.549 261 M HA -0.034 4.444 4.480 -0.003 0.000 0.260 261 M C 0.494 176.784 176.300 -0.016 0.000 1.076 261 M CA 0.545 55.833 55.300 -0.021 0.000 1.090 261 M CB -0.241 32.328 32.600 -0.052 0.000 1.418 261 M HN 0.352 nan 8.290 nan 0.000 0.486 262 D N 0.923 121.329 120.400 0.009 0.000 2.277 262 D HA 0.392 5.031 4.640 -0.003 0.000 0.250 262 D C -2.349 173.959 176.300 0.013 0.000 1.032 262 D CA -1.637 52.370 54.000 0.012 0.000 0.947 262 D CB 1.444 42.265 40.800 0.035 0.000 1.159 262 D HN -0.095 nan 8.370 nan 0.000 0.460 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.108 63.100 0.013 0.000 0.800 263 P CB 0.000 31.704 31.700 0.006 0.000 0.726