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 3k99_1_A DATA FIRST_RESID 9 DATA SEQUENCE DQPMEEEEVE TFAFQAEIAQ LMSLIINTFY SNKEIFLREL ISNSSDALDK DATA SEQUENCE IRYESLTDPS KLDSGKELHI NLIPNKQDRT LTIVDTGIGM TKADLINNLG DATA SEQUENCE TIAKSGTKAF MEALQAGADI SMIGQFGVGF YSAYLVAEKV TVITKHNDDE DATA SEQUENCE QYAWESSAGG SFTVRTDTGE PMGRGTKVIL HLKEDQTEYL EERRIKEIVK DATA SEQUENCE KHSQFIGYPI TLFVEKEL 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.301 176.300 0.001 0.000 2.045 9 D CA 0.000 54.001 54.000 0.001 0.000 0.868 9 D CB 0.000 40.801 40.800 0.001 0.000 0.688 10 Q N 2.059 121.860 119.800 0.002 0.000 2.204 10 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 10 Q C -2.070 173.931 176.000 0.002 0.000 0.981 10 Q CA -1.748 54.056 55.803 0.002 0.000 0.897 10 Q CB 0.350 29.089 28.738 0.002 0.000 1.273 10 Q HN 0.366 nan 8.270 nan 0.000 0.464 11 P HA 0.176 nan 4.420 nan 0.000 0.268 11 P C 0.460 177.763 177.300 0.004 0.000 1.205 11 P CA 0.077 63.179 63.100 0.003 0.000 0.771 11 P CB 0.620 32.322 31.700 0.004 0.000 0.858 12 M N 0.453 120.056 119.600 0.004 0.000 2.132 12 M HA -0.088 4.392 4.480 0.000 0.000 0.263 12 M C 0.692 176.995 176.300 0.005 0.000 1.065 12 M CA 1.746 57.049 55.300 0.005 0.000 1.122 12 M CB -0.121 32.483 32.600 0.005 0.000 1.365 12 M HN 0.524 nan 8.290 nan 0.000 0.411 13 E N -0.743 119.460 120.200 0.006 0.000 2.412 13 E HA 0.533 4.883 4.350 0.000 0.000 0.279 13 E C -1.444 175.161 176.600 0.008 0.000 0.984 13 E CA -0.981 55.424 56.400 0.007 0.000 0.788 13 E CB 1.447 31.152 29.700 0.008 0.000 1.277 13 E HN -0.049 nan 8.360 nan 0.000 0.455 14 E N 0.313 120.519 120.200 0.010 0.000 2.393 14 E HA 0.524 4.874 4.350 0.000 0.000 0.273 14 E C -1.295 175.315 176.600 0.017 0.000 0.918 14 E CA -0.979 55.428 56.400 0.011 0.000 0.773 14 E CB 2.304 32.009 29.700 0.009 0.000 1.275 14 E HN 0.606 nan 8.360 nan 0.000 0.451 15 E N -0.238 119.973 120.200 0.020 0.000 2.401 15 E HA 0.350 4.700 4.350 0.000 0.000 0.280 15 E C -1.034 175.582 176.600 0.028 0.000 1.039 15 E CA -1.040 55.378 56.400 0.030 0.000 0.814 15 E CB 1.120 30.844 29.700 0.040 0.000 1.275 15 E HN 0.213 nan 8.360 nan 0.000 0.448 16 E N 0.829 121.051 120.200 0.036 0.000 2.331 16 E HA 0.324 4.674 4.350 0.000 0.000 0.272 16 E C -0.633 175.990 176.600 0.038 0.000 1.036 16 E CA -0.527 55.889 56.400 0.026 0.000 0.864 16 E CB 2.017 31.733 29.700 0.026 0.000 1.035 16 E HN 0.313 nan 8.360 nan 0.000 0.408 17 V N 3.387 123.308 119.914 0.012 0.000 2.409 17 V HA 0.203 4.323 4.120 0.000 0.000 0.291 17 V C -0.038 176.033 176.094 -0.038 0.000 1.020 17 V CA -0.628 61.680 62.300 0.013 0.000 0.848 17 V CB 1.472 33.295 31.823 0.001 0.000 0.990 17 V HN 0.535 nan 8.190 nan 0.000 0.430 18 E N 2.406 122.590 120.200 -0.025 0.000 2.179 18 E HA 0.555 4.905 4.350 0.000 0.000 0.275 18 E C -0.820 175.611 176.600 -0.282 0.000 0.945 18 E CA -0.600 55.685 56.400 -0.192 0.000 0.792 18 E CB 2.066 31.675 29.700 -0.152 0.000 1.125 18 E HN 0.589 nan 8.360 nan 0.000 0.397 19 T N 3.001 117.258 114.554 -0.494 0.000 2.779 19 T HA 0.462 4.812 4.350 0.000 0.000 0.280 19 T C -0.876 173.355 174.700 -0.782 0.000 0.987 19 T CA -0.494 61.317 62.100 -0.482 0.000 0.966 19 T CB 0.198 68.874 68.868 -0.320 0.000 0.933 19 T HN 0.202 nan 8.240 nan 0.000 0.442 20 F N 1.351 120.816 119.950 -0.807 0.000 2.538 20 F HA 0.706 5.234 4.527 0.000 0.000 0.325 20 F C 0.523 175.831 175.800 -0.819 0.000 1.066 20 F CA -1.265 56.212 58.000 -0.873 0.000 0.946 20 F CB 1.290 39.523 39.000 -1.277 0.000 1.199 20 F HN 0.584 nan 8.300 nan 0.000 0.473 21 A N 2.023 124.700 122.820 -0.238 0.000 2.327 21 A HA 0.601 4.922 4.320 0.000 0.000 0.283 21 A C -0.828 176.791 177.584 0.058 0.000 1.127 21 A CA -0.393 51.584 52.037 -0.100 0.000 0.810 21 A CB -0.044 18.952 19.000 -0.008 0.000 1.066 21 A HN 0.527 nan 8.150 nan 0.000 0.492 22 F N 0.722 120.824 119.950 0.253 0.000 2.553 22 F HA 0.256 4.783 4.527 0.000 0.000 0.356 22 F C 1.368 177.266 175.800 0.164 0.000 1.142 22 F CA 0.705 58.890 58.000 0.308 0.000 1.322 22 F CB 0.657 39.785 39.000 0.214 0.000 1.126 22 F HN 0.772 nan 8.300 nan 0.000 0.599 23 Q N 2.536 122.551 119.800 0.358 0.000 2.474 23 Q HA 0.285 4.625 4.340 0.000 0.000 0.256 23 Q C 0.757 176.841 176.000 0.139 0.000 1.048 23 Q CA 0.320 56.241 55.803 0.196 0.000 0.922 23 Q CB 0.894 29.724 28.738 0.153 0.000 1.288 23 Q HN 0.743 nan 8.270 nan 0.000 0.484 24 A N 2.120 124.991 122.820 0.085 0.000 1.865 24 A HA -0.242 4.078 4.320 0.000 0.000 0.217 24 A C 1.829 179.420 177.584 0.012 0.000 1.191 24 A CA 1.810 53.876 52.037 0.049 0.000 0.623 24 A CB -0.893 18.127 19.000 0.034 0.000 0.826 24 A HN 0.914 nan 8.150 nan 0.000 0.444 25 E N -0.025 120.177 120.200 0.003 0.000 2.085 25 E HA -0.145 4.205 4.350 0.000 0.000 0.194 25 E C 1.784 178.334 176.600 -0.084 0.000 0.994 25 E CA 1.239 57.622 56.400 -0.028 0.000 0.801 25 E CB -0.358 29.335 29.700 -0.012 0.000 0.743 25 E HN 0.714 nan 8.360 nan 0.000 0.453 26 I N -0.040 120.465 120.570 -0.109 0.000 2.353 26 I HA -0.205 3.965 4.170 0.000 0.000 0.248 26 I C 2.180 178.073 176.117 -0.374 0.000 1.119 26 I CA 0.827 61.938 61.300 -0.315 0.000 1.417 26 I CB -0.238 37.569 38.000 -0.321 0.000 1.078 26 I HN 0.086 nan 8.210 nan 0.000 0.421 27 A N 0.467 123.189 122.820 -0.164 0.000 1.902 27 A HA -0.245 4.075 4.320 0.000 0.000 0.217 27 A C 2.237 179.748 177.584 -0.122 0.000 1.181 27 A CA 1.488 53.453 52.037 -0.120 0.000 0.623 27 A CB -0.554 18.474 19.000 0.047 0.000 0.818 27 A HN 0.445 nan 8.150 nan 0.000 0.443 28 Q N -0.986 118.761 119.800 -0.090 0.000 2.050 28 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 28 Q C 2.108 178.048 176.000 -0.099 0.000 0.980 28 Q CA 1.467 57.225 55.803 -0.075 0.000 0.840 28 Q CB -0.401 28.302 28.738 -0.057 0.000 0.898 28 Q HN 0.580 nan 8.270 nan 0.000 0.424 29 L N 0.451 121.595 121.223 -0.133 0.000 2.012 29 L HA -0.185 4.155 4.340 0.000 0.000 0.210 29 L C 2.124 178.920 176.870 -0.124 0.000 1.073 29 L CA 1.813 56.581 54.840 -0.120 0.000 0.748 29 L CB -0.321 41.658 42.059 -0.133 0.000 0.891 29 L HN 0.246 nan 8.230 nan 0.000 0.431 30 M N -1.553 117.909 119.600 -0.230 0.000 2.213 30 M HA -0.203 4.277 4.480 0.000 0.000 0.263 30 M C 2.486 178.714 176.300 -0.119 0.000 1.062 30 M CA 1.840 57.009 55.300 -0.219 0.000 1.105 30 M CB -0.460 31.890 32.600 -0.416 0.000 1.385 30 M HN 0.446 nan 8.290 nan 0.000 0.417 31 S N 0.752 116.393 115.700 -0.099 0.000 2.368 31 S HA -0.044 4.426 4.470 0.000 0.000 0.224 31 S C 1.802 176.395 174.600 -0.011 0.000 1.029 31 S CA 0.888 59.059 58.200 -0.047 0.000 0.988 31 S CB -0.184 62.991 63.200 -0.041 0.000 0.838 31 S HN 0.394 nan 8.310 nan 0.000 0.462 32 L N 0.989 122.205 121.223 -0.012 0.000 2.012 32 L HA -0.124 4.216 4.340 0.000 0.000 0.210 32 L C 2.393 179.332 176.870 0.116 0.000 1.073 32 L CA 1.446 56.304 54.840 0.030 0.000 0.748 32 L CB -0.605 41.453 42.059 -0.002 0.000 0.891 32 L HN 0.372 nan 8.230 nan 0.000 0.431 33 I N -0.279 120.350 120.570 0.099 0.000 2.226 33 I HA -0.310 3.860 4.170 0.000 0.000 0.245 33 I C 2.371 178.582 176.117 0.157 0.000 1.100 33 I CA 1.560 62.954 61.300 0.158 0.000 1.374 33 I CB -0.126 37.940 38.000 0.109 0.000 1.057 33 I HN 0.204 nan 8.210 nan 0.000 0.413 34 I N 0.376 121.002 120.570 0.094 0.000 2.500 34 I HA -0.185 3.986 4.170 0.000 0.000 0.252 34 I C 1.244 177.404 176.117 0.073 0.000 1.142 34 I CA 1.421 62.773 61.300 0.087 0.000 1.451 34 I CB -0.229 37.804 38.000 0.055 0.000 1.093 34 I HN 0.250 nan 8.210 nan 0.000 0.430 35 N N -0.852 117.881 118.700 0.055 0.000 2.236 35 N HA 0.072 4.812 4.740 0.000 0.000 0.196 35 N C -0.420 175.101 175.510 0.018 0.000 1.114 35 N CA 0.086 53.158 53.050 0.035 0.000 0.859 35 N CB 0.715 39.213 38.487 0.018 0.000 0.982 35 N HN 0.075 nan 8.380 nan 0.000 0.493 36 T N 0.149 114.708 114.554 0.009 0.000 2.829 36 T HA 0.252 4.603 4.350 0.000 0.000 0.280 36 T C -0.836 173.729 174.700 -0.225 0.000 0.999 36 T CA -0.640 61.385 62.100 -0.125 0.000 0.983 36 T CB 1.378 70.118 68.868 -0.214 0.000 0.968 36 T HN 0.007 nan 8.240 nan 0.000 0.446 37 F N 3.690 123.440 119.950 -0.333 0.000 2.456 37 F HA 0.505 5.032 4.527 0.000 0.000 0.358 37 F C -1.111 174.397 175.800 -0.487 0.000 1.095 37 F CA -0.311 57.535 58.000 -0.257 0.000 1.216 37 F CB 0.257 39.174 39.000 -0.138 0.000 1.125 37 F HN 0.515 nan 8.300 nan 0.000 0.549 38 Y N 3.688 123.428 120.300 -0.934 0.000 2.477 38 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 38 Y C 0.852 176.212 175.900 -0.900 0.000 0.981 38 Y CA -0.763 56.952 58.100 -0.643 0.000 1.033 38 Y CB 2.136 40.434 38.460 -0.269 0.000 1.245 38 Y HN 0.540 nan 8.280 nan 0.000 0.455 39 S N 0.684 116.247 115.700 -0.227 0.000 2.388 39 S HA -0.109 4.361 4.470 0.000 0.000 0.223 39 S C 0.947 175.568 174.600 0.034 0.000 1.034 39 S CA 0.692 58.871 58.200 -0.036 0.000 0.963 39 S CB -0.176 63.126 63.200 0.170 0.000 0.827 39 S HN 0.573 nan 8.310 nan 0.000 0.481 40 N N 1.942 120.675 118.700 0.055 0.000 3.243 40 N HA 0.149 4.889 4.740 0.000 0.000 0.310 40 N C 0.677 176.212 175.510 0.041 0.000 1.313 40 N CA 0.061 53.151 53.050 0.067 0.000 1.204 40 N CB -0.068 38.451 38.487 0.053 0.000 1.483 40 N HN 0.292 nan 8.380 nan 0.000 0.553 41 K N -0.049 120.395 120.400 0.073 0.000 2.217 41 K HA -0.128 4.193 4.320 0.000 0.000 0.202 41 K C 1.355 178.006 176.600 0.086 0.000 1.051 41 K CA 0.829 57.148 56.287 0.054 0.000 0.952 41 K CB 0.233 32.773 32.500 0.067 0.000 0.736 41 K HN 0.579 nan 8.250 nan 0.000 0.453 42 E N 1.637 121.919 120.200 0.138 0.000 2.333 42 E HA -0.188 4.162 4.350 0.000 0.000 0.198 42 E C 1.713 178.214 176.600 -0.166 0.000 1.007 42 E CA 1.001 57.448 56.400 0.078 0.000 0.845 42 E CB -0.658 29.208 29.700 0.276 0.000 0.766 42 E HN 0.423 nan 8.360 nan 0.000 0.507 43 I N -0.096 120.379 120.570 -0.159 0.000 2.850 43 I HA -0.118 4.053 4.170 0.000 0.000 0.266 43 I C 2.246 178.206 176.117 -0.263 0.000 1.257 43 I CA 0.700 61.818 61.300 -0.304 0.000 1.465 43 I CB -0.998 36.847 38.000 -0.257 0.000 1.091 43 I HN 0.155 nan 8.210 nan 0.000 0.467 44 F N 0.977 120.784 119.950 -0.238 0.000 2.161 44 F HA -0.156 4.371 4.527 0.000 0.000 0.300 44 F C 1.911 177.586 175.800 -0.208 0.000 1.089 44 F CA 1.442 59.298 58.000 -0.240 0.000 1.282 44 F CB -0.978 37.841 39.000 -0.301 0.000 1.010 44 F HN 0.184 nan 8.300 nan 0.000 0.485 45 L N 1.098 121.468 121.223 -1.423 0.000 2.131 45 L HA 0.045 4.385 4.340 0.000 0.000 0.206 45 L C 2.722 179.331 176.870 -0.435 0.000 1.087 45 L CA 1.514 55.727 54.840 -1.045 0.000 0.767 45 L CB -1.006 40.429 42.059 -1.040 0.000 0.917 45 L HN 0.288 nan 8.230 nan 0.000 0.441 46 R N -0.536 119.751 120.500 -0.354 0.000 2.083 46 R HA -0.172 4.168 4.340 0.000 0.000 0.237 46 R C 1.957 178.167 176.300 -0.150 0.000 1.137 46 R CA 1.709 57.692 56.100 -0.194 0.000 0.951 46 R CB -0.099 30.065 30.300 -0.227 0.000 0.851 46 R HN 0.387 nan 8.270 nan 0.000 0.434 47 E N 0.628 120.729 120.200 -0.165 0.000 2.106 47 E HA -0.153 4.198 4.350 0.000 0.000 0.192 47 E C 2.138 178.693 176.600 -0.074 0.000 0.984 47 E CA 0.891 57.229 56.400 -0.104 0.000 0.806 47 E CB -0.137 29.510 29.700 -0.088 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.458 48 L N 0.364 121.533 121.223 -0.089 0.000 2.044 48 L HA -0.075 4.266 4.340 0.000 0.000 0.205 48 L C 2.569 179.416 176.870 -0.038 0.000 1.075 48 L CA 0.749 55.563 54.840 -0.044 0.000 0.747 48 L CB -0.361 41.675 42.059 -0.039 0.000 0.903 48 L HN 0.059 nan 8.230 nan 0.000 0.435 49 I N -0.739 119.795 120.570 -0.059 0.000 2.226 49 I HA -0.323 3.847 4.170 0.000 0.000 0.245 49 I C 2.854 178.964 176.117 -0.011 0.000 1.100 49 I CA 1.400 62.682 61.300 -0.029 0.000 1.374 49 I CB -0.227 37.755 38.000 -0.030 0.000 1.057 49 I HN 0.242 nan 8.210 nan 0.000 0.413 50 S N 1.016 116.704 115.700 -0.021 0.000 2.368 50 S HA -0.187 4.283 4.470 0.000 0.000 0.225 50 S C 1.841 176.431 174.600 -0.017 0.000 1.030 50 S CA 1.730 59.924 58.200 -0.010 0.000 0.999 50 S CB -0.273 62.910 63.200 -0.029 0.000 0.844 50 S HN 0.396 nan 8.310 nan 0.000 0.459 51 N N 1.441 120.125 118.700 -0.027 0.000 2.069 51 N HA -0.025 4.715 4.740 0.000 0.000 0.191 51 N C 1.964 177.447 175.510 -0.045 0.000 1.031 51 N CA 1.587 54.616 53.050 -0.035 0.000 0.852 51 N CB -0.893 37.579 38.487 -0.025 0.000 1.018 51 N HN 0.349 nan 8.380 nan 0.000 0.423 52 S N -0.180 115.495 115.700 -0.041 0.000 2.368 52 S HA -0.130 4.340 4.470 0.000 0.000 0.225 52 S C 2.073 176.608 174.600 -0.109 0.000 1.030 52 S CA 1.251 59.411 58.200 -0.067 0.000 0.999 52 S CB -0.446 62.726 63.200 -0.046 0.000 0.844 52 S HN 0.418 nan 8.310 nan 0.000 0.459 53 S N 1.187 116.859 115.700 -0.048 0.000 2.382 53 S HA -0.154 4.316 4.470 0.000 0.000 0.228 53 S C 1.438 176.048 174.600 0.017 0.000 1.027 53 S CA 1.366 59.570 58.200 0.007 0.000 0.991 53 S CB -0.500 62.797 63.200 0.161 0.000 0.823 53 S HN 0.393 nan 8.310 nan 0.000 0.469 54 D N 1.445 121.844 120.400 -0.002 0.000 2.117 54 D HA 0.029 4.669 4.640 0.000 0.000 0.198 54 D C 2.223 178.502 176.300 -0.035 0.000 0.982 54 D CA 1.282 55.278 54.000 -0.007 0.000 0.828 54 D CB -0.675 40.110 40.800 -0.025 0.000 0.967 54 D HN 0.495 nan 8.370 nan 0.000 0.464 55 A N 0.507 123.285 122.820 -0.070 0.000 1.933 55 A HA -0.105 4.215 4.320 0.000 0.000 0.218 55 A C 2.352 179.868 177.584 -0.113 0.000 1.175 55 A CA 0.882 52.871 52.037 -0.081 0.000 0.628 55 A CB -0.695 18.251 19.000 -0.090 0.000 0.814 55 A HN 0.196 nan 8.150 nan 0.000 0.444 56 L N -0.630 120.464 121.223 -0.216 0.000 2.072 56 L HA -0.154 4.186 4.340 0.000 0.000 0.205 56 L C 2.080 178.893 176.870 -0.095 0.000 1.079 56 L CA 1.210 55.844 54.840 -0.343 0.000 0.752 56 L CB -0.611 40.836 42.059 -1.020 0.000 0.906 56 L HN 0.251 nan 8.230 nan 0.000 0.436 57 D N 0.233 120.663 120.400 0.050 0.000 2.133 57 D HA -0.235 4.405 4.640 0.000 0.000 0.195 57 D C 2.112 178.480 176.300 0.114 0.000 0.997 57 D CA 1.305 55.406 54.000 0.168 0.000 0.840 57 D CB -0.041 40.834 40.800 0.126 0.000 0.947 57 D HN 0.067 nan 8.370 nan 0.000 0.452 58 K N 0.396 120.826 120.400 0.049 0.000 2.057 58 K HA -0.088 4.232 4.320 0.000 0.000 0.207 58 K C 1.914 178.565 176.600 0.085 0.000 1.049 58 K CA 0.551 56.874 56.287 0.060 0.000 0.931 58 K CB -0.470 32.041 32.500 0.018 0.000 0.714 58 K HN 0.088 nan 8.250 nan 0.000 0.440 59 I N 0.694 121.279 120.570 0.025 0.000 2.406 59 I HA -0.050 4.120 4.170 0.000 0.000 0.249 59 I C 2.207 178.342 176.117 0.029 0.000 1.122 59 I CA 1.099 62.398 61.300 -0.002 0.000 1.431 59 I CB -0.385 37.576 38.000 -0.065 0.000 1.087 59 I HN 0.190 nan 8.210 nan 0.000 0.424 60 R N -0.657 119.882 120.500 0.066 0.000 2.096 60 R HA -0.294 4.046 4.340 0.000 0.000 0.240 60 R C 2.497 178.855 176.300 0.096 0.000 1.139 60 R CA 2.346 58.502 56.100 0.094 0.000 0.952 60 R CB -0.888 29.514 30.300 0.171 0.000 0.854 60 R HN 0.480 nan 8.270 nan 0.000 0.436 61 Y N 1.347 121.660 120.300 0.022 0.000 2.114 61 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 61 Y C 2.010 177.912 175.900 0.004 0.000 1.143 61 Y CA 2.159 60.268 58.100 0.014 0.000 1.135 61 Y CB -0.032 38.437 38.460 0.015 0.000 0.980 61 Y HN 0.214 nan 8.280 nan 0.000 0.499 62 E N -0.470 119.764 120.200 0.057 0.000 2.160 62 E HA -0.212 4.139 4.350 0.000 0.000 0.195 62 E C 2.227 178.771 176.600 -0.094 0.000 0.991 62 E CA 1.384 57.766 56.400 -0.030 0.000 0.810 62 E CB -0.256 29.469 29.700 0.042 0.000 0.742 62 E HN 0.581 nan 8.360 nan 0.000 0.466 63 S N 0.603 116.261 115.700 -0.070 0.000 2.481 63 S HA -0.045 4.425 4.470 0.000 0.000 0.231 63 S C 2.001 176.545 174.600 -0.092 0.000 0.996 63 S CA 0.280 58.440 58.200 -0.066 0.000 0.942 63 S CB -0.310 62.865 63.200 -0.042 0.000 0.768 63 S HN 0.173 nan 8.310 nan 0.000 0.520 64 L N 1.763 122.896 121.223 -0.150 0.000 2.042 64 L HA -0.080 4.260 4.340 0.000 0.000 0.210 64 L C 2.987 179.772 176.870 -0.141 0.000 1.076 64 L CA 1.759 56.502 54.840 -0.161 0.000 0.749 64 L CB -1.094 40.809 42.059 -0.261 0.000 0.893 64 L HN 0.630 nan 8.230 nan 0.000 0.432 65 T N -5.504 108.953 114.554 -0.162 0.000 3.060 65 T HA 0.036 4.386 4.350 0.000 0.000 0.249 65 T C 0.343 174.999 174.700 -0.073 0.000 1.079 65 T CA -0.127 61.906 62.100 -0.111 0.000 1.013 65 T CB 0.228 69.026 68.868 -0.117 0.000 0.975 65 T HN 0.055 nan 8.240 nan 0.000 0.518 66 D N 1.601 121.959 120.400 -0.070 0.000 2.381 66 D HA 0.274 4.914 4.640 0.000 0.000 0.245 66 D C -2.225 174.048 176.300 -0.044 0.000 1.297 66 D CA -2.008 51.964 54.000 -0.046 0.000 0.931 66 D CB 1.957 42.735 40.800 -0.036 0.000 1.334 66 D HN -0.049 nan 8.370 nan 0.000 0.535 67 P HA -0.114 nan 4.420 nan 0.000 0.223 67 P C 1.258 178.539 177.300 -0.032 0.000 1.151 67 P CA 0.634 63.713 63.100 -0.036 0.000 0.787 67 P CB 0.174 31.855 31.700 -0.031 0.000 0.788 68 S N -0.201 115.482 115.700 -0.028 0.000 2.447 68 S HA -0.082 4.388 4.470 0.000 0.000 0.233 68 S C 1.815 176.396 174.600 -0.031 0.000 1.006 68 S CA 0.586 58.770 58.200 -0.025 0.000 0.957 68 S CB -0.835 62.354 63.200 -0.019 0.000 0.773 68 S HN 0.017 nan 8.310 nan 0.000 0.507 69 K N 1.284 121.662 120.400 -0.037 0.000 2.360 69 K HA 0.084 4.404 4.320 0.000 0.000 0.201 69 K C 1.421 177.986 176.600 -0.058 0.000 1.046 69 K CA 0.742 56.998 56.287 -0.050 0.000 0.940 69 K CB -0.511 31.958 32.500 -0.053 0.000 0.748 69 K HN 0.509 nan 8.250 nan 0.000 0.465 70 L N 0.518 121.712 121.223 -0.048 0.000 2.667 70 L HA 0.028 4.368 4.340 0.000 0.000 0.232 70 L C 0.774 177.618 176.870 -0.043 0.000 1.138 70 L CA -0.152 54.659 54.840 -0.049 0.000 0.921 70 L CB 0.053 42.087 42.059 -0.041 0.000 1.180 70 L HN -0.093 nan 8.230 nan 0.000 0.487 71 D N 0.185 120.562 120.400 -0.037 0.000 2.218 71 D HA -0.144 4.496 4.640 0.000 0.000 0.204 71 D C 2.050 178.331 176.300 -0.033 0.000 0.976 71 D CA 1.394 55.376 54.000 -0.030 0.000 0.853 71 D CB 0.107 40.893 40.800 -0.024 0.000 0.939 71 D HN 0.282 nan 8.370 nan 0.000 0.481 72 S N -0.781 114.894 115.700 -0.042 0.000 2.701 72 S HA 0.414 4.885 4.470 0.000 0.000 0.220 72 S C 0.885 175.455 174.600 -0.050 0.000 0.954 72 S CA 0.062 58.236 58.200 -0.044 0.000 0.936 72 S CB 0.248 63.417 63.200 -0.051 0.000 0.777 72 S HN 0.259 nan 8.310 nan 0.000 0.518 73 G N 1.627 110.396 108.800 -0.052 0.000 2.621 73 G HA2 0.125 4.085 3.960 0.000 0.000 0.355 73 G HA3 0.125 4.085 3.960 0.000 0.000 0.355 73 G C -0.128 174.730 174.900 -0.070 0.000 1.509 73 G CA -0.220 44.843 45.100 -0.062 0.000 1.000 73 G HN 0.134 nan 8.290 nan 0.000 0.646 74 K N 1.135 121.499 120.400 -0.059 0.000 2.242 74 K HA 0.123 4.444 4.320 0.000 0.000 0.200 74 K C 0.474 177.034 176.600 -0.066 0.000 1.050 74 K CA 0.634 56.891 56.287 -0.050 0.000 0.981 74 K CB 0.273 32.756 32.500 -0.028 0.000 0.795 74 K HN 0.642 nan 8.250 nan 0.000 0.477 75 E N 2.042 122.183 120.200 -0.099 0.000 2.324 75 E HA 0.116 4.466 4.350 0.000 0.000 0.271 75 E C -0.643 175.786 176.600 -0.285 0.000 1.028 75 E CA -0.050 56.262 56.400 -0.147 0.000 0.890 75 E CB 0.813 30.422 29.700 -0.152 0.000 1.004 75 E HN 0.224 nan 8.360 nan 0.000 0.431 76 L N 5.458 126.589 121.223 -0.154 0.000 2.276 76 L HA 0.388 4.728 4.340 0.000 0.000 0.286 76 L C -0.336 176.517 176.870 -0.029 0.000 1.024 76 L CA -0.664 54.088 54.840 -0.146 0.000 0.826 76 L CB -0.035 42.040 42.059 0.028 0.000 1.211 76 L HN 0.646 nan 8.230 nan 0.000 0.422 77 H N 2.263 121.323 119.070 -0.017 0.000 2.918 77 H HA 0.667 5.223 4.556 0.000 0.000 0.303 77 H C -1.402 173.921 175.328 -0.009 0.000 1.380 77 H CA -1.231 54.837 56.048 0.033 0.000 1.134 77 H CB 1.214 31.022 29.762 0.076 0.000 1.842 77 H HN 0.319 nan 8.280 nan 0.000 0.533 78 I N 1.493 122.211 120.570 0.248 0.000 2.466 78 I HA 0.331 4.501 4.170 0.000 0.000 0.289 78 I C -0.964 175.196 176.117 0.071 0.000 1.026 78 I CA -0.824 60.552 61.300 0.127 0.000 1.078 78 I CB 1.709 39.754 38.000 0.075 0.000 1.249 78 I HN 0.415 nan 8.210 nan 0.000 0.429 79 N N 7.188 125.931 118.700 0.072 0.000 2.362 79 N HA 0.621 5.361 4.740 0.000 0.000 0.298 79 N C -1.128 174.448 175.510 0.110 0.000 1.048 79 N CA -0.469 52.648 53.050 0.112 0.000 0.858 79 N CB 2.419 40.952 38.487 0.076 0.000 1.218 79 N HN 0.417 nan 8.380 nan 0.000 0.488 80 L N 2.606 123.917 121.223 0.147 0.000 2.305 80 L HA 0.614 4.954 4.340 0.000 0.000 0.284 80 L C -0.365 176.596 176.870 0.152 0.000 1.013 80 L CA -0.605 54.299 54.840 0.108 0.000 0.819 80 L CB 1.160 43.257 42.059 0.064 0.000 1.227 80 L HN 0.368 nan 8.230 nan 0.000 0.417 81 I N 4.985 125.621 120.570 0.109 0.000 2.563 81 I HA 0.287 4.457 4.170 0.000 0.000 0.276 81 I C -2.363 173.797 176.117 0.071 0.000 1.074 81 I CA -1.633 59.731 61.300 0.106 0.000 1.124 81 I CB 1.833 39.867 38.000 0.056 0.000 1.225 81 I HN 0.327 nan 8.210 nan 0.000 0.482 82 P HA 0.136 nan 4.420 nan 0.000 0.281 82 P C -0.866 176.463 177.300 0.048 0.000 1.252 82 P CA -0.292 62.845 63.100 0.063 0.000 0.778 82 P CB 1.166 32.909 31.700 0.072 0.000 0.895 83 N N 3.235 121.954 118.700 0.031 0.000 2.746 83 N HA 0.106 4.846 4.740 0.000 0.000 0.250 83 N C 0.777 176.302 175.510 0.025 0.000 1.146 83 N CA -0.369 52.696 53.050 0.025 0.000 0.828 83 N CB 0.544 39.038 38.487 0.012 0.000 1.158 83 N HN 0.147 nan 8.380 nan 0.000 0.519 84 K N 0.937 121.355 120.400 0.030 0.000 2.160 84 K HA -0.217 4.103 4.320 0.000 0.000 0.206 84 K C 1.391 178.008 176.600 0.029 0.000 1.047 84 K CA 1.274 57.578 56.287 0.029 0.000 0.930 84 K CB 0.272 32.787 32.500 0.026 0.000 0.720 84 K HN 0.568 nan 8.250 nan 0.000 0.450 85 Q N 0.793 120.610 119.800 0.027 0.000 2.119 85 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 85 Q C 0.765 176.786 176.000 0.035 0.000 0.972 85 Q CA 1.667 57.487 55.803 0.029 0.000 0.847 85 Q CB 0.250 29.004 28.738 0.026 0.000 0.903 85 Q HN 0.205 nan 8.270 nan 0.000 0.433 86 D N -0.413 120.007 120.400 0.034 0.000 2.350 86 D HA 0.032 4.672 4.640 0.000 0.000 0.213 86 D C -0.060 176.272 176.300 0.053 0.000 1.031 86 D CA 0.116 54.144 54.000 0.047 0.000 0.861 86 D CB 0.105 40.927 40.800 0.037 0.000 0.926 86 D HN 0.171 nan 8.370 nan 0.000 0.520 87 R N 0.780 121.303 120.500 0.038 0.000 3.416 87 R HA -0.167 4.173 4.340 0.000 0.000 0.263 87 R C -0.879 175.424 176.300 0.006 0.000 1.053 87 R CA 0.963 57.085 56.100 0.036 0.000 0.705 87 R CB -2.162 28.172 30.300 0.056 0.000 1.124 87 R HN 0.327 nan 8.270 nan 0.000 0.444 88 T N -1.909 112.624 114.554 -0.035 0.000 2.887 88 T HA 0.624 4.975 4.350 0.000 0.000 0.288 88 T C -0.426 174.244 174.700 -0.050 0.000 1.021 88 T CA -1.121 60.908 62.100 -0.118 0.000 1.000 88 T CB 2.212 70.939 68.868 -0.233 0.000 1.034 88 T HN 0.161 nan 8.240 nan 0.000 0.467 89 L N 2.305 123.501 121.223 -0.045 0.000 2.325 89 L HA 0.673 5.013 4.340 0.000 0.000 0.281 89 L C -0.510 176.361 176.870 0.003 0.000 1.004 89 L CA -0.039 54.814 54.840 0.021 0.000 0.823 89 L CB 1.803 43.922 42.059 0.099 0.000 1.236 89 L HN 0.938 nan 8.230 nan 0.000 0.415 90 T N 6.212 120.775 114.554 0.014 0.000 2.797 90 T HA 0.639 4.989 4.350 0.000 0.000 0.279 90 T C -0.417 174.304 174.700 0.035 0.000 0.991 90 T CA -0.063 62.043 62.100 0.011 0.000 0.979 90 T CB 0.931 69.797 68.868 -0.004 0.000 0.943 90 T HN 0.349 nan 8.240 nan 0.000 0.444 91 I N 3.393 123.984 120.570 0.035 0.000 2.355 91 I HA 0.420 4.590 4.170 0.000 0.000 0.288 91 I C -0.412 175.723 176.117 0.030 0.000 0.999 91 I CA -0.578 60.743 61.300 0.036 0.000 1.163 91 I CB 1.551 39.569 38.000 0.030 0.000 1.316 91 I HN 0.312 nan 8.210 nan 0.000 0.454 92 V N 5.413 125.346 119.914 0.032 0.000 2.495 92 V HA 0.615 4.735 4.120 0.000 0.000 0.298 92 V C -0.673 175.451 176.094 0.049 0.000 1.031 92 V CA -0.605 61.713 62.300 0.030 0.000 0.871 92 V CB 1.801 33.635 31.823 0.017 0.000 0.988 92 V HN 0.871 nan 8.190 nan 0.000 0.432 93 D N 1.234 121.652 120.400 0.029 0.000 2.493 93 D HA 0.545 5.186 4.640 0.000 0.000 0.239 93 D C 0.141 176.434 176.300 -0.012 0.000 1.049 93 D CA -0.432 53.583 54.000 0.024 0.000 1.008 93 D CB 1.967 42.744 40.800 -0.039 0.000 1.398 93 D HN 0.507 nan 8.370 nan 0.000 0.513 94 T N -2.113 112.400 114.554 -0.068 0.000 3.268 94 T HA 0.535 4.885 4.350 0.000 0.000 0.258 94 T C 0.861 175.471 174.700 -0.151 0.000 0.966 94 T CA -0.529 61.496 62.100 -0.124 0.000 0.952 94 T CB -0.287 68.445 68.868 -0.228 0.000 1.132 94 T HN 0.539 nan 8.240 nan 0.000 0.536 95 G N 0.846 109.562 108.800 -0.139 0.000 2.489 95 G HA2 0.439 4.400 3.960 0.000 0.000 0.271 95 G HA3 0.439 4.400 3.960 0.000 0.000 0.271 95 G C 0.815 175.647 174.900 -0.114 0.000 1.427 95 G CA -0.726 44.287 45.100 -0.146 0.000 1.057 95 G HN 0.438 nan 8.290 nan 0.000 0.532 96 I N -0.306 120.206 120.570 -0.098 0.000 2.676 96 I HA 0.184 4.355 4.170 0.000 0.000 0.259 96 I C 1.348 177.402 176.117 -0.104 0.000 1.194 96 I CA 1.429 62.657 61.300 -0.120 0.000 1.473 96 I CB -0.531 37.430 38.000 -0.065 0.000 1.096 96 I HN 0.933 nan 8.210 nan 0.000 0.443 97 G N 1.087 109.873 108.800 -0.023 0.000 2.828 97 G HA2 -0.253 3.707 3.960 0.000 0.000 0.463 97 G HA3 -0.253 3.707 3.960 0.000 0.000 0.463 97 G C -0.531 174.458 174.900 0.148 0.000 1.394 97 G CA -0.268 44.860 45.100 0.047 0.000 0.862 97 G HN 0.233 nan 8.290 nan 0.000 0.540 98 M N 1.164 120.845 119.600 0.135 0.000 2.326 98 M HA 0.453 4.933 4.480 0.000 0.000 0.306 98 M C 0.904 177.239 176.300 0.059 0.000 1.054 98 M CA -0.355 54.982 55.300 0.062 0.000 0.922 98 M CB 2.422 34.990 32.600 -0.052 0.000 1.632 98 M HN 1.095 nan 8.290 nan 0.000 0.436 99 T N -1.448 113.043 114.554 -0.105 0.000 2.701 99 T HA 0.145 4.495 4.350 0.000 0.000 0.303 99 T C 1.071 175.613 174.700 -0.264 0.000 1.030 99 T CA -0.386 61.627 62.100 -0.145 0.000 1.010 99 T CB 1.028 69.753 68.868 -0.239 0.000 1.007 99 T HN 0.820 nan 8.240 nan 0.000 0.532 100 K N 0.376 120.454 120.400 -0.535 0.000 2.063 100 K HA -0.138 4.182 4.320 0.000 0.000 0.208 100 K C 2.438 178.832 176.600 -0.343 0.000 1.048 100 K CA 1.426 57.291 56.287 -0.702 0.000 0.928 100 K CB -0.957 31.068 32.500 -0.792 0.000 0.713 100 K HN 0.751 nan 8.250 nan 0.000 0.442 101 A N 1.741 124.414 122.820 -0.244 0.000 1.940 101 A HA -0.195 4.125 4.320 0.000 0.000 0.219 101 A C 1.686 179.173 177.584 -0.162 0.000 1.176 101 A CA 2.014 53.948 52.037 -0.171 0.000 0.631 101 A CB -0.507 18.421 19.000 -0.121 0.000 0.814 101 A HN 0.407 nan 8.150 nan 0.000 0.446 102 D N 0.069 120.368 120.400 -0.169 0.000 2.117 102 D HA -0.118 4.522 4.640 0.000 0.000 0.197 102 D C 1.982 178.164 176.300 -0.196 0.000 0.987 102 D CA 0.996 54.903 54.000 -0.155 0.000 0.829 102 D CB -0.395 40.324 40.800 -0.135 0.000 0.961 102 D HN 0.449 nan 8.370 nan 0.000 0.460 103 L N 0.511 121.603 121.223 -0.217 0.000 1.989 103 L HA -0.179 4.161 4.340 0.000 0.000 0.211 103 L C 2.582 179.306 176.870 -0.243 0.000 1.071 103 L CA 0.924 55.608 54.840 -0.261 0.000 0.749 103 L CB -0.368 41.612 42.059 -0.132 0.000 0.890 103 L HN 0.026 nan 8.230 nan 0.000 0.431 104 I N -0.315 120.142 120.570 -0.189 0.000 2.208 104 I HA -0.274 3.896 4.170 0.000 0.000 0.245 104 I C 0.773 176.832 176.117 -0.097 0.000 1.097 104 I CA 1.040 62.241 61.300 -0.166 0.000 1.363 104 I CB -0.307 37.507 38.000 -0.310 0.000 1.051 104 I HN 0.306 nan 8.210 nan 0.000 0.413 105 N N 2.641 121.279 118.700 -0.103 0.000 3.245 105 N HA 0.011 4.751 4.740 0.000 0.000 0.296 105 N C -0.210 175.268 175.510 -0.055 0.000 1.254 105 N CA 0.180 53.203 53.050 -0.046 0.000 1.190 105 N CB -0.141 38.318 38.487 -0.046 0.000 1.460 105 N HN 0.219 nan 8.380 nan 0.000 0.538 106 N N 0.944 119.628 118.700 -0.026 0.000 2.758 106 N HA -0.243 4.497 4.740 0.000 0.000 0.248 106 N C -0.775 174.621 175.510 -0.189 0.000 1.076 106 N CA 0.183 53.237 53.050 0.007 0.000 0.696 106 N CB -1.335 37.203 38.487 0.086 0.000 0.979 106 N HN 0.473 nan 8.380 nan 0.000 0.550 107 L N -1.817 119.189 121.223 -0.361 0.000 3.762 107 L HA -0.191 4.149 4.340 0.000 0.000 0.460 107 L C 1.502 178.184 176.870 -0.313 0.000 1.255 107 L CA 1.404 55.940 54.840 -0.507 0.000 0.783 107 L CB -1.796 39.713 42.059 -0.916 0.000 1.600 107 L HN 0.779 nan 8.230 nan 0.000 0.862 108 G N -1.791 106.886 108.800 -0.206 0.000 2.162 108 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 108 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 108 G C 0.292 175.133 174.900 -0.099 0.000 0.976 108 G CA 0.854 45.871 45.100 -0.137 0.000 0.655 108 G HN 1.271 nan 8.290 nan 0.000 0.533 109 T N -1.721 112.778 114.554 -0.092 0.000 2.900 109 T HA 0.718 5.068 4.350 0.000 0.000 0.295 109 T C -0.080 174.608 174.700 -0.020 0.000 1.044 109 T CA -0.919 61.149 62.100 -0.053 0.000 0.995 109 T CB 2.112 70.948 68.868 -0.054 0.000 1.072 109 T HN 0.544 nan 8.240 nan 0.000 0.473 110 I N 2.907 123.472 120.570 -0.008 0.000 2.352 110 I HA 0.442 4.612 4.170 0.000 0.000 0.290 110 I C 1.153 177.291 176.117 0.036 0.000 1.036 110 I CA -0.702 60.606 61.300 0.013 0.000 1.336 110 I CB 0.869 38.873 38.000 0.007 0.000 1.407 110 I HN 0.944 nan 8.210 nan 0.000 0.497 111 A N 7.884 130.740 122.820 0.059 0.000 2.520 111 A HA 0.190 4.510 4.320 0.000 0.000 0.245 111 A C 0.256 177.888 177.584 0.079 0.000 1.072 111 A CA -0.106 51.982 52.037 0.084 0.000 0.761 111 A CB 0.036 19.088 19.000 0.088 0.000 1.004 111 A HN 0.698 nan 8.150 nan 0.000 0.499 112 K N 1.620 122.086 120.400 0.110 0.000 2.126 112 K HA 0.183 4.503 4.320 0.000 0.000 0.257 112 K C 1.278 177.947 176.600 0.116 0.000 1.007 112 K CA 0.049 56.406 56.287 0.116 0.000 0.928 112 K CB 1.015 33.614 32.500 0.164 0.000 1.013 112 K HN 0.693 nan 8.250 nan 0.000 0.473 113 S N 1.054 116.811 115.700 0.094 0.000 2.419 113 S HA -0.079 4.391 4.470 0.000 0.000 0.233 113 S C 1.623 176.267 174.600 0.073 0.000 1.016 113 S CA 1.510 59.751 58.200 0.070 0.000 0.974 113 S CB -0.259 62.974 63.200 0.055 0.000 0.786 113 S HN 0.807 nan 8.310 nan 0.000 0.492 114 G N -0.128 108.755 108.800 0.139 0.000 2.848 114 G HA2 -0.010 3.950 3.960 0.000 0.000 0.208 114 G HA3 -0.010 3.950 3.960 0.000 0.000 0.208 114 G C 1.192 175.990 174.900 -0.171 0.000 1.152 114 G CA 0.844 46.006 45.100 0.102 0.000 0.789 114 G HN 0.509 nan 8.290 nan 0.000 0.531 115 T N 0.373 114.865 114.554 -0.104 0.000 2.759 115 T HA -0.120 4.230 4.350 0.000 0.000 0.269 115 T C 2.219 176.853 174.700 -0.110 0.000 1.042 115 T CA 1.447 63.443 62.100 -0.174 0.000 1.140 115 T CB -0.071 68.796 68.868 -0.002 0.000 0.864 115 T HN 0.471 nan 8.240 nan 0.000 0.455 116 K N 1.156 121.515 120.400 -0.067 0.000 2.009 116 K HA -0.084 4.236 4.320 0.000 0.000 0.210 116 K C 2.506 179.060 176.600 -0.076 0.000 1.049 116 K CA 1.437 57.692 56.287 -0.055 0.000 0.929 116 K CB -0.360 32.124 32.500 -0.028 0.000 0.714 116 K HN 0.279 nan 8.250 nan 0.000 0.440 117 A N 0.687 123.462 122.820 -0.075 0.000 1.933 117 A HA -0.143 4.177 4.320 0.000 0.000 0.218 117 A C 1.969 179.498 177.584 -0.091 0.000 1.175 117 A CA 1.224 53.224 52.037 -0.061 0.000 0.628 117 A CB -0.783 18.205 19.000 -0.019 0.000 0.814 117 A HN 0.554 nan 8.150 nan 0.000 0.444 118 F N 0.571 120.280 119.950 -0.402 0.000 2.095 118 F HA -0.194 4.333 4.527 0.000 0.000 0.298 118 F C 2.243 177.903 175.800 -0.233 0.000 1.104 118 F CA 2.057 59.776 58.000 -0.469 0.000 1.232 118 F CB -0.418 37.982 39.000 -1.001 0.000 0.987 118 F HN 0.168 nan 8.300 nan 0.000 0.475 119 M N -0.192 119.196 119.600 -0.352 0.000 2.175 119 M HA -0.189 4.291 4.480 0.000 0.000 0.264 119 M C 2.033 178.183 176.300 -0.249 0.000 1.063 119 M CA 1.781 56.862 55.300 -0.366 0.000 1.119 119 M CB -0.605 31.883 32.600 -0.185 0.000 1.377 119 M HN 0.184 nan 8.290 nan 0.000 0.415 120 E N 0.605 120.707 120.200 -0.165 0.000 2.110 120 E HA -0.148 4.202 4.350 0.000 0.000 0.193 120 E C 2.100 178.637 176.600 -0.105 0.000 0.988 120 E CA 1.278 57.614 56.400 -0.106 0.000 0.804 120 E CB -0.141 29.519 29.700 -0.066 0.000 0.745 120 E HN 0.504 nan 8.360 nan 0.000 0.458 121 A N 0.929 123.674 122.820 -0.126 0.000 1.933 121 A HA -0.154 4.166 4.320 0.000 0.000 0.218 121 A C 2.141 179.650 177.584 -0.124 0.000 1.175 121 A CA 0.970 52.952 52.037 -0.092 0.000 0.628 121 A CB -0.532 18.440 19.000 -0.046 0.000 0.814 121 A HN 0.144 nan 8.150 nan 0.000 0.444 122 L N -0.880 120.192 121.223 -0.252 0.000 2.046 122 L HA -0.240 4.100 4.340 0.000 0.000 0.208 122 L C 2.817 179.643 176.870 -0.073 0.000 1.077 122 L CA 1.563 56.291 54.840 -0.188 0.000 0.747 122 L CB -0.597 41.260 42.059 -0.337 0.000 0.896 122 L HN 0.501 nan 8.230 nan 0.000 0.432 123 Q N -0.427 119.318 119.800 -0.092 0.000 2.297 123 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 123 Q C 2.082 178.059 176.000 -0.039 0.000 0.962 123 Q CA 1.125 56.894 55.803 -0.056 0.000 0.879 123 Q CB -0.077 28.626 28.738 -0.059 0.000 0.947 123 Q HN 0.514 nan 8.270 nan 0.000 0.462 124 A N 0.172 122.968 122.820 -0.039 0.000 2.238 124 A HA 0.304 4.624 4.320 0.000 0.000 0.208 124 A C 1.352 178.932 177.584 -0.006 0.000 1.177 124 A CA 0.781 52.806 52.037 -0.020 0.000 0.804 124 A CB -0.032 18.958 19.000 -0.017 0.000 0.823 124 A HN 0.417 nan 8.150 nan 0.000 0.482 125 G N -1.998 106.800 108.800 -0.003 0.000 2.145 125 G HA2 0.197 4.157 3.960 0.000 0.000 0.176 125 G HA3 0.197 4.157 3.960 0.000 0.000 0.176 125 G C 0.313 175.247 174.900 0.057 0.000 1.013 125 G CA 0.131 45.243 45.100 0.020 0.000 0.689 125 G HN 1.393 nan 8.290 nan 0.000 0.506 126 A N -0.418 122.433 122.820 0.051 0.000 2.313 126 A HA 0.634 4.954 4.320 0.000 0.000 0.261 126 A C 0.533 178.211 177.584 0.157 0.000 1.090 126 A CA 0.605 52.688 52.037 0.077 0.000 0.807 126 A CB 0.475 19.493 19.000 0.031 0.000 1.055 126 A HN 0.561 nan 8.150 nan 0.000 0.492 127 D N -1.008 119.483 120.400 0.153 0.000 2.377 127 D HA 0.229 4.869 4.640 0.000 0.000 0.245 127 D C 0.595 176.921 176.300 0.043 0.000 1.196 127 D CA -0.178 53.918 54.000 0.160 0.000 0.962 127 D CB 0.635 41.513 40.800 0.130 0.000 1.127 127 D HN 0.204 nan 8.370 nan 0.000 0.471 128 I N 0.897 121.370 120.570 -0.161 0.000 3.860 128 I HA 0.032 4.202 4.170 0.000 0.000 0.319 128 I C 1.899 178.031 176.117 0.026 0.000 1.279 128 I CA 0.483 61.645 61.300 -0.231 0.000 1.220 128 I CB -0.231 37.318 38.000 -0.752 0.000 1.027 128 I HN 0.381 nan 8.210 nan 0.000 0.428 129 S N 0.418 116.130 115.700 0.021 0.000 2.400 129 S HA -0.147 4.323 4.470 0.000 0.000 0.232 129 S C 1.882 176.478 174.600 -0.007 0.000 1.025 129 S CA 1.289 59.484 58.200 -0.008 0.000 0.993 129 S CB -0.147 63.054 63.200 0.001 0.000 0.808 129 S HN 0.352 nan 8.310 nan 0.000 0.478 130 M N 1.032 120.672 119.600 0.065 0.000 2.618 130 M HA 0.221 4.701 4.480 0.000 0.000 0.240 130 M C 1.717 177.886 176.300 -0.217 0.000 1.123 130 M CA 0.144 55.423 55.300 -0.033 0.000 1.060 130 M CB -1.280 31.380 32.600 0.099 0.000 1.535 130 M HN 0.454 nan 8.290 nan 0.000 0.507 131 I N 0.368 120.828 120.570 -0.183 0.000 2.248 131 I HA -0.241 3.929 4.170 0.000 0.000 0.248 131 I C 1.968 177.978 176.117 -0.178 0.000 1.107 131 I CA 1.579 62.699 61.300 -0.300 0.000 1.373 131 I CB -0.183 37.849 38.000 0.053 0.000 1.055 131 I HN 0.338 nan 8.210 nan 0.000 0.418 132 G N -0.341 108.368 108.800 -0.151 0.000 2.559 132 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 132 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 132 G C 1.376 176.144 174.900 -0.221 0.000 1.126 132 G CA 0.046 45.064 45.100 -0.136 0.000 0.778 132 G HN 0.391 nan 8.290 nan 0.000 0.543 133 Q N -0.412 119.150 119.800 -0.397 0.000 2.435 133 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 133 Q C 0.867 176.398 176.000 -0.782 0.000 0.956 133 Q CA 0.495 55.922 55.803 -0.628 0.000 0.917 133 Q CB -0.047 28.175 28.738 -0.860 0.000 0.997 133 Q HN 0.691 nan 8.270 nan 0.000 0.497 134 F N -0.997 118.819 119.950 -0.223 0.000 2.654 134 F HA 0.331 4.858 4.527 0.000 0.000 0.303 134 F C 1.278 177.027 175.800 -0.084 0.000 1.099 134 F CA 0.107 58.007 58.000 -0.167 0.000 1.270 134 F CB 0.808 39.660 39.000 -0.247 0.000 1.024 134 F HN 0.072 nan 8.300 nan 0.000 0.548 135 G N 1.010 109.823 108.800 0.022 0.000 2.143 135 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 135 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 135 G C 0.410 175.371 174.900 0.101 0.000 0.991 135 G CA 0.518 45.641 45.100 0.038 0.000 0.689 135 G HN 0.683 nan 8.290 nan 0.000 0.522 136 V N -3.268 116.732 119.914 0.144 0.000 3.017 136 V HA 0.704 4.824 4.120 0.000 0.000 0.354 136 V C 1.729 177.980 176.094 0.263 0.000 1.389 136 V CA 0.920 63.395 62.300 0.290 0.000 1.163 136 V CB 0.051 32.075 31.823 0.335 0.000 1.178 136 V HN 0.833 nan 8.190 nan 0.000 0.547 137 G N 0.659 109.523 108.800 0.106 0.000 2.448 137 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 137 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 137 G C 1.108 176.026 174.900 0.031 0.000 1.127 137 G CA 1.199 46.329 45.100 0.050 0.000 0.766 137 G HN 0.623 nan 8.290 nan 0.000 0.552 138 F N 0.994 120.833 119.950 -0.185 0.000 2.154 138 F HA -0.181 4.346 4.527 0.000 0.000 0.301 138 F C 2.191 177.823 175.800 -0.279 0.000 1.087 138 F CA 1.288 59.088 58.000 -0.334 0.000 1.274 138 F CB -0.160 38.478 39.000 -0.604 0.000 1.009 138 F HN 0.226 nan 8.300 nan 0.000 0.485 139 Y N 0.432 120.786 120.300 0.089 0.000 2.571 139 Y HA -0.102 4.448 4.550 0.000 0.000 0.294 139 Y C 2.803 178.728 175.900 0.041 0.000 1.141 139 Y CA 0.881 59.041 58.100 0.101 0.000 1.308 139 Y CB -1.259 37.283 38.460 0.138 0.000 1.002 139 Y HN 0.226 nan 8.280 nan 0.000 0.551 140 S N -0.183 115.551 115.700 0.057 0.000 2.465 140 S HA -0.226 4.244 4.470 0.000 0.000 0.241 140 S C 2.254 176.802 174.600 -0.085 0.000 1.000 140 S CA 0.653 58.861 58.200 0.012 0.000 0.964 140 S CB -0.632 62.570 63.200 0.003 0.000 0.763 140 S HN 0.399 nan 8.310 nan 0.000 0.512 141 A N 1.003 123.663 122.820 -0.266 0.000 1.948 141 A HA -0.092 4.228 4.320 0.000 0.000 0.220 141 A C 1.750 179.029 177.584 -0.508 0.000 1.177 141 A CA 1.492 53.237 52.037 -0.487 0.000 0.636 141 A CB -1.168 17.326 19.000 -0.843 0.000 0.815 141 A HN 0.693 nan 8.150 nan 0.000 0.449 142 Y N -0.209 119.986 120.300 -0.174 0.000 2.553 142 Y HA 0.175 4.725 4.550 0.000 0.000 0.303 142 Y C 1.677 177.525 175.900 -0.087 0.000 1.194 142 Y CA 0.165 58.211 58.100 -0.090 0.000 1.305 142 Y CB -0.338 38.123 38.460 0.000 0.000 1.045 142 Y HN 0.210 nan 8.280 nan 0.000 0.514 143 L N -0.846 120.345 121.223 -0.053 0.000 2.291 143 L HA -0.096 4.245 4.340 0.000 0.000 0.214 143 L C 1.775 178.555 176.870 -0.150 0.000 1.120 143 L CA 0.956 55.758 54.840 -0.064 0.000 0.799 143 L CB -0.122 41.891 42.059 -0.076 0.000 0.925 143 L HN 0.292 nan 8.230 nan 0.000 0.446 144 V N -5.520 114.196 119.914 -0.329 0.000 3.497 144 V HA 0.496 4.616 4.120 0.000 0.000 0.272 144 V C 0.643 176.569 176.094 -0.280 0.000 1.474 144 V CA -0.028 62.052 62.300 -0.367 0.000 1.025 144 V CB 0.117 31.453 31.823 -0.811 0.000 0.820 144 V HN 0.059 nan 8.190 nan 0.000 0.437 145 A N 1.517 124.154 122.820 -0.305 0.000 2.317 145 A HA 0.708 5.028 4.320 0.000 0.000 0.327 145 A C 0.883 178.432 177.584 -0.059 0.000 1.178 145 A CA 0.163 52.070 52.037 -0.218 0.000 0.817 145 A CB 1.159 19.941 19.000 -0.364 0.000 1.189 145 A HN 0.549 nan 8.150 nan 0.000 0.489 146 E N 1.550 121.772 120.200 0.037 0.000 2.250 146 E HA 0.099 4.449 4.350 0.000 0.000 0.192 146 E C 0.468 177.180 176.600 0.187 0.000 0.986 146 E CA 0.513 56.988 56.400 0.124 0.000 0.849 146 E CB 0.256 30.011 29.700 0.092 0.000 0.797 146 E HN 0.476 nan 8.360 nan 0.000 0.482 147 K N 0.709 121.197 120.400 0.146 0.000 2.469 147 K HA 0.460 4.780 4.320 0.000 0.000 0.254 147 K C -1.872 174.853 176.600 0.207 0.000 0.939 147 K CA -0.761 55.644 56.287 0.197 0.000 0.812 147 K CB 2.772 35.310 32.500 0.064 0.000 1.301 147 K HN -0.043 nan 8.250 nan 0.000 0.433 148 V N 2.061 122.145 119.914 0.284 0.000 2.638 148 V HA 0.428 4.548 4.120 0.000 0.000 0.306 148 V C -0.794 175.603 176.094 0.506 0.000 1.052 148 V CA -0.732 61.755 62.300 0.312 0.000 0.885 148 V CB 2.050 33.976 31.823 0.172 0.000 0.999 148 V HN 0.861 nan 8.190 nan 0.000 0.424 149 T N 3.707 118.526 114.554 0.442 0.000 2.829 149 T HA 0.664 5.014 4.350 0.000 0.000 0.280 149 T C -0.634 174.306 174.700 0.401 0.000 0.999 149 T CA -0.455 61.915 62.100 0.450 0.000 0.983 149 T CB 1.827 70.903 68.868 0.346 0.000 0.968 149 T HN 0.363 nan 8.240 nan 0.000 0.446 150 V N 4.812 125.004 119.914 0.462 0.000 2.444 150 V HA 0.465 4.585 4.120 0.000 0.000 0.294 150 V C -0.660 175.565 176.094 0.218 0.000 1.022 150 V CA -0.886 61.564 62.300 0.250 0.000 0.850 150 V CB 1.444 33.284 31.823 0.028 0.000 0.992 150 V HN 0.723 nan 8.190 nan 0.000 0.426 151 I N 3.803 124.459 120.570 0.143 0.000 2.377 151 I HA 0.611 4.781 4.170 0.000 0.000 0.293 151 I C 0.156 176.324 176.117 0.085 0.000 0.987 151 I CA -0.002 61.373 61.300 0.125 0.000 1.185 151 I CB 1.624 39.682 38.000 0.095 0.000 1.341 151 I HN 0.620 nan 8.210 nan 0.000 0.455 152 T N 5.315 119.931 114.554 0.103 0.000 2.956 152 T HA 0.536 4.886 4.350 0.000 0.000 0.312 152 T C -1.134 173.628 174.700 0.103 0.000 1.151 152 T CA -0.617 61.534 62.100 0.085 0.000 1.024 152 T CB 1.587 70.499 68.868 0.073 0.000 1.140 152 T HN 0.548 nan 8.240 nan 0.000 0.473 153 K N 2.914 123.359 120.400 0.076 0.000 2.578 153 K HA 0.437 4.757 4.320 0.000 0.000 0.250 153 K C -1.522 175.137 176.600 0.098 0.000 0.955 153 K CA -0.735 55.593 56.287 0.068 0.000 0.825 153 K CB 0.673 33.181 32.500 0.014 0.000 1.151 153 K HN 0.694 nan 8.250 nan 0.000 0.432 154 H N 3.426 122.520 119.070 0.040 0.000 2.492 154 H HA 0.437 4.993 4.556 0.000 0.000 0.345 154 H C -0.608 174.733 175.328 0.022 0.000 1.136 154 H CA -0.538 55.528 56.048 0.031 0.000 1.202 154 H CB 1.200 30.993 29.762 0.051 0.000 1.524 154 H HN 0.629 nan 8.280 nan 0.000 0.506 155 N N 3.026 121.634 118.700 -0.153 0.000 2.294 155 N HA -0.114 4.627 4.740 0.000 0.000 0.248 155 N C -0.168 175.461 175.510 0.198 0.000 1.242 155 N CA 0.981 54.023 53.050 -0.013 0.000 0.848 155 N CB 0.065 38.473 38.487 -0.131 0.000 1.084 155 N HN 0.635 nan 8.380 nan 0.000 0.457 156 D N 0.121 120.584 120.400 0.106 0.000 2.723 156 D HA -0.192 4.448 4.640 0.000 0.000 0.236 156 D C -0.769 175.603 176.300 0.120 0.000 1.138 156 D CA 1.186 55.246 54.000 0.100 0.000 0.676 156 D CB -0.561 40.297 40.800 0.098 0.000 1.069 156 D HN 0.557 nan 8.370 nan 0.000 0.430 157 D N -0.499 119.969 120.400 0.114 0.000 2.653 157 D HA 0.199 4.840 4.640 0.000 0.000 0.258 157 D C -0.575 175.735 176.300 0.016 0.000 1.252 157 D CA -0.407 53.659 54.000 0.111 0.000 0.777 157 D CB 1.142 42.057 40.800 0.192 0.000 1.339 157 D HN -0.107 nan 8.370 nan 0.000 0.422 158 E N 0.369 120.506 120.200 -0.105 0.000 2.349 158 E HA 0.177 4.527 4.350 0.000 0.000 0.262 158 E C -0.222 176.035 176.600 -0.572 0.000 1.088 158 E CA -0.456 55.742 56.400 -0.336 0.000 0.899 158 E CB 1.110 30.559 29.700 -0.418 0.000 1.044 158 E HN 0.236 nan 8.360 nan 0.000 0.420 159 Q N 1.658 121.222 119.800 -0.393 0.000 2.313 159 Q HA 0.079 4.419 4.340 0.000 0.000 0.266 159 Q C -1.532 174.206 176.000 -0.437 0.000 0.989 159 Q CA 0.257 55.891 55.803 -0.282 0.000 0.890 159 Q CB 0.336 29.002 28.738 -0.121 0.000 1.200 159 Q HN 0.344 nan 8.270 nan 0.000 0.396 160 Y N 1.039 121.378 120.300 0.065 0.000 2.509 160 Y HA 0.662 5.212 4.550 0.000 0.000 0.341 160 Y C -0.153 175.816 175.900 0.114 0.000 1.038 160 Y CA -1.002 57.151 58.100 0.087 0.000 1.089 160 Y CB 2.062 40.576 38.460 0.089 0.000 1.241 160 Y HN 0.652 nan 8.280 nan 0.000 0.468 161 A N 2.240 125.245 122.820 0.308 0.000 2.318 161 A HA 0.564 4.885 4.320 0.000 0.000 0.317 161 A C -1.766 176.032 177.584 0.357 0.000 1.159 161 A CA -0.586 51.619 52.037 0.281 0.000 0.799 161 A CB 0.394 19.515 19.000 0.202 0.000 1.194 161 A HN 0.876 nan 8.150 nan 0.000 0.479 162 W N 1.901 123.291 121.300 0.149 0.000 2.627 162 W HA 0.679 5.339 4.660 0.000 0.000 0.339 162 W C -0.312 176.323 176.519 0.194 0.000 1.058 162 W CA -0.261 57.178 57.345 0.158 0.000 1.223 162 W CB 1.135 30.628 29.460 0.055 0.000 1.389 162 W HN 0.781 nan 8.180 nan 0.000 0.541 163 E N 3.370 123.439 120.200 -0.219 0.000 2.363 163 E HA 0.473 4.823 4.350 0.000 0.000 0.281 163 E C -1.886 174.386 176.600 -0.547 0.000 0.953 163 E CA -0.614 55.670 56.400 -0.194 0.000 0.778 163 E CB 2.036 31.754 29.700 0.030 0.000 1.220 163 E HN 0.274 nan 8.360 nan 0.000 0.431 164 S N 1.549 117.107 115.700 -0.236 0.000 2.543 164 S HA 0.323 4.793 4.470 0.000 0.000 0.273 164 S C -0.869 173.902 174.600 0.285 0.000 1.152 164 S CA -0.518 57.687 58.200 0.008 0.000 0.910 164 S CB 1.568 64.833 63.200 0.109 0.000 1.105 164 S HN 0.377 nan 8.310 nan 0.000 0.465 165 S N 2.874 118.697 115.700 0.204 0.000 2.622 165 S HA 0.618 5.088 4.470 0.000 0.000 0.236 165 S C 0.928 175.625 174.600 0.163 0.000 0.956 165 S CA 0.232 58.573 58.200 0.234 0.000 0.971 165 S CB -0.418 62.859 63.200 0.127 0.000 0.782 165 S HN 1.622 nan 8.310 nan 0.000 0.468 166 A N 1.170 124.050 122.820 0.100 0.000 5.676 166 A HA 0.157 4.477 4.320 0.000 0.000 0.262 166 A C 1.393 179.038 177.584 0.101 0.000 2.193 166 A CA 0.330 52.358 52.037 -0.015 0.000 0.712 166 A CB -1.835 17.056 19.000 -0.181 0.000 1.068 166 A HN 1.772 nan 8.150 nan 0.000 0.349 167 G N -2.079 106.753 108.800 0.053 0.000 2.168 167 G HA2 0.352 4.312 3.960 0.000 0.000 0.263 167 G HA3 0.352 4.312 3.960 0.000 0.000 0.263 167 G C 1.372 176.332 174.900 0.100 0.000 0.977 167 G CA 1.107 46.244 45.100 0.063 0.000 0.659 167 G HN 3.197 nan 8.290 nan 0.000 0.533 168 G N -2.087 106.832 108.800 0.199 0.000 2.179 168 G HA2 0.255 4.215 3.960 0.000 0.000 0.220 168 G HA3 0.255 4.215 3.960 0.000 0.000 0.220 168 G C 0.497 175.577 174.900 0.301 0.000 0.990 168 G CA 1.308 46.568 45.100 0.265 0.000 0.646 168 G HN 2.601 nan 8.290 nan 0.000 0.517 169 S N -0.641 115.188 115.700 0.215 0.000 2.607 169 S HA 0.920 5.390 4.470 0.000 0.000 0.273 169 S C -0.704 173.791 174.600 -0.175 0.000 1.148 169 S CA -0.279 57.853 58.200 -0.113 0.000 0.833 169 S CB 2.518 65.625 63.200 -0.154 0.000 1.130 169 S HN 1.709 nan 8.310 nan 0.000 0.470 170 F N -0.981 118.659 119.950 -0.516 0.000 2.629 170 F HA 0.891 5.418 4.527 0.000 0.000 0.316 170 F C -0.400 175.207 175.800 -0.322 0.000 1.081 170 F CA -0.672 56.992 58.000 -0.559 0.000 0.954 170 F CB 1.299 39.706 39.000 -0.990 0.000 1.337 170 F HN 0.808 nan 8.300 nan 0.000 0.474 171 T N -0.418 114.040 114.554 -0.160 0.000 2.918 171 T HA 0.831 5.182 4.350 0.000 0.000 0.286 171 T C -1.263 173.516 174.700 0.133 0.000 1.026 171 T CA -0.760 61.314 62.100 -0.044 0.000 1.031 171 T CB 1.696 70.535 68.868 -0.049 0.000 1.046 171 T HN 0.740 nan 8.240 nan 0.000 0.479 172 V N 2.664 122.725 119.914 0.245 0.000 2.789 172 V HA 0.840 4.960 4.120 0.000 0.000 0.311 172 V C -0.379 175.859 176.094 0.240 0.000 1.073 172 V CA -1.029 61.444 62.300 0.289 0.000 0.921 172 V CB 1.925 33.940 31.823 0.320 0.000 1.009 172 V HN 1.222 nan 8.190 nan 0.000 0.426 173 R N 0.954 121.609 120.500 0.258 0.000 2.663 173 R HA 0.528 4.868 4.340 0.000 0.000 0.267 173 R C -1.044 175.438 176.300 0.303 0.000 1.038 173 R CA -0.695 55.545 56.100 0.232 0.000 0.886 173 R CB 1.471 31.858 30.300 0.145 0.000 1.249 173 R HN 0.467 nan 8.270 nan 0.000 0.463 174 T N 1.699 116.404 114.554 0.252 0.000 2.908 174 T HA -0.029 4.321 4.350 0.000 0.000 0.301 174 T C -0.397 174.332 174.700 0.048 0.000 1.019 174 T CA 0.675 62.829 62.100 0.091 0.000 1.152 174 T CB 0.351 69.225 68.868 0.011 0.000 0.966 174 T HN 0.468 nan 8.240 nan 0.000 0.540 175 D N 1.689 122.085 120.400 -0.006 0.000 2.280 175 D HA 0.238 4.878 4.640 0.000 0.000 0.243 175 D C 1.129 177.425 176.300 -0.008 0.000 1.129 175 D CA -0.400 53.612 54.000 0.021 0.000 0.848 175 D CB 0.834 41.657 40.800 0.038 0.000 1.107 175 D HN 0.525 nan 8.370 nan 0.000 0.471 176 T N 0.472 115.033 114.554 0.010 0.000 3.145 176 T HA 0.362 4.712 4.350 0.000 0.000 0.255 176 T C 1.114 175.819 174.700 0.009 0.000 1.039 176 T CA -0.380 61.722 62.100 0.003 0.000 0.928 176 T CB 0.187 69.059 68.868 0.008 0.000 1.029 176 T HN 0.267 nan 8.240 nan 0.000 0.554 177 G N 1.037 109.847 108.800 0.017 0.000 2.486 177 G HA2 0.368 4.328 3.960 0.000 0.000 0.272 177 G HA3 0.368 4.328 3.960 0.000 0.000 0.272 177 G C -0.342 174.564 174.900 0.010 0.000 1.426 177 G CA -0.692 44.420 45.100 0.020 0.000 1.058 177 G HN 0.414 nan 8.290 nan 0.000 0.531 178 E N 0.947 121.153 120.200 0.010 0.000 2.415 178 E HA 0.189 4.539 4.350 0.000 0.000 0.263 178 E C -1.878 174.721 176.600 -0.002 0.000 0.995 178 E CA -0.997 55.405 56.400 0.002 0.000 0.915 178 E CB 0.595 30.296 29.700 0.001 0.000 0.951 178 E HN 0.144 nan 8.360 nan 0.000 0.449 179 P HA 0.066 nan 4.420 nan 0.000 0.281 179 P C -0.837 176.456 177.300 -0.012 0.000 1.252 179 P CA 0.133 63.226 63.100 -0.013 0.000 0.778 179 P CB 0.700 32.391 31.700 -0.016 0.000 0.895 180 M N 1.608 121.201 119.600 -0.011 0.000 2.409 180 M HA 0.342 4.822 4.480 0.000 0.000 0.329 180 M C 1.784 178.074 176.300 -0.016 0.000 1.180 180 M CA -0.366 54.927 55.300 -0.011 0.000 1.053 180 M CB 1.521 34.118 32.600 -0.004 0.000 1.586 180 M HN 0.408 nan 8.290 nan 0.000 0.461 181 G N 1.111 109.899 108.800 -0.020 0.000 2.394 181 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 181 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 181 G C 0.509 175.389 174.900 -0.034 0.000 1.165 181 G CA 0.476 45.560 45.100 -0.027 0.000 0.784 181 G HN 0.642 nan 8.290 nan 0.000 0.535 182 R N -2.138 118.339 120.500 -0.038 0.000 2.858 182 R HA 0.477 4.818 4.340 0.000 0.000 0.252 182 R C -0.409 175.861 176.300 -0.049 0.000 1.063 182 R CA 0.277 56.347 56.100 -0.050 0.000 0.955 182 R CB 0.345 30.597 30.300 -0.080 0.000 1.259 182 R HN 1.003 nan 8.270 nan 0.000 0.477 183 G N 0.828 109.603 108.800 -0.040 0.000 2.318 183 G HA2 -0.017 3.943 3.960 0.000 0.000 0.367 183 G HA3 -0.017 3.943 3.960 0.000 0.000 0.367 183 G C -1.475 173.416 174.900 -0.015 0.000 1.260 183 G CA -0.331 44.745 45.100 -0.040 0.000 1.055 183 G HN 0.597 nan 8.290 nan 0.000 0.484 184 T N 0.407 114.949 114.554 -0.019 0.000 2.916 184 T HA 0.622 4.972 4.350 0.000 0.000 0.298 184 T C -0.535 174.166 174.700 0.001 0.000 1.031 184 T CA -0.477 61.615 62.100 -0.013 0.000 0.993 184 T CB 1.859 70.700 68.868 -0.045 0.000 1.045 184 T HN 0.727 nan 8.240 nan 0.000 0.454 185 K N 2.740 123.151 120.400 0.019 0.000 2.394 185 K HA 0.656 4.976 4.320 0.000 0.000 0.260 185 K C -1.380 175.251 176.600 0.053 0.000 0.967 185 K CA -0.607 55.699 56.287 0.031 0.000 0.855 185 K CB 0.990 33.510 32.500 0.033 0.000 1.101 185 K HN 0.349 nan 8.250 nan 0.000 0.433 186 V N 6.685 126.632 119.914 0.054 0.000 2.357 186 V HA 0.385 4.506 4.120 0.000 0.000 0.284 186 V C -0.242 175.884 176.094 0.054 0.000 1.018 186 V CA -0.696 61.654 62.300 0.083 0.000 0.841 186 V CB 1.048 32.930 31.823 0.098 0.000 0.991 186 V HN 0.710 nan 8.190 nan 0.000 0.437 187 I N 6.377 126.987 120.570 0.066 0.000 2.328 187 I HA 0.391 4.561 4.170 0.000 0.000 0.287 187 I C -0.438 175.646 176.117 -0.054 0.000 1.012 187 I CA -0.275 61.015 61.300 -0.015 0.000 1.195 187 I CB 1.163 39.156 38.000 -0.012 0.000 1.350 187 I HN 0.364 nan 8.210 nan 0.000 0.464 188 L N 6.580 127.729 121.223 -0.122 0.000 2.264 188 L HA 0.360 4.701 4.340 0.000 0.000 0.289 188 L C -0.484 176.266 176.870 -0.200 0.000 1.044 188 L CA -0.675 54.080 54.840 -0.141 0.000 0.807 188 L CB 0.311 42.265 42.059 -0.174 0.000 1.192 188 L HN 0.519 nan 8.230 nan 0.000 0.425 189 H N 3.854 122.902 119.070 -0.037 0.000 2.761 189 H HA 0.353 4.909 4.556 0.000 0.000 0.284 189 H C -0.170 175.135 175.328 -0.037 0.000 1.105 189 H CA -0.284 55.757 56.048 -0.012 0.000 1.352 189 H CB 0.476 30.249 29.762 0.019 0.000 1.423 189 H HN 0.402 nan 8.280 nan 0.000 0.464 190 L N 2.795 124.039 121.223 0.035 0.000 2.436 190 L HA 0.187 4.527 4.340 0.000 0.000 0.265 190 L C 0.651 177.541 176.870 0.032 0.000 1.168 190 L CA -0.438 54.400 54.840 -0.005 0.000 0.815 190 L CB 0.604 42.665 42.059 0.003 0.000 1.109 190 L HN 0.524 nan 8.230 nan 0.000 0.462 191 K N 1.493 121.903 120.400 0.017 0.000 2.295 191 K HA 0.028 4.348 4.320 0.000 0.000 0.270 191 K C 0.934 177.563 176.600 0.048 0.000 1.011 191 K CA -0.329 55.982 56.287 0.040 0.000 0.953 191 K CB 0.825 33.348 32.500 0.039 0.000 0.956 191 K HN 0.530 nan 8.250 nan 0.000 0.477 192 E N 1.505 121.734 120.200 0.049 0.000 2.147 192 E HA -0.253 4.097 4.350 0.000 0.000 0.199 192 E C 0.982 177.611 176.600 0.048 0.000 1.005 192 E CA 1.850 58.277 56.400 0.045 0.000 0.810 192 E CB 0.048 29.773 29.700 0.041 0.000 0.736 192 E HN 0.619 nan 8.360 nan 0.000 0.460 193 D N -0.598 119.836 120.400 0.057 0.000 2.328 193 D HA -0.071 4.569 4.640 0.000 0.000 0.221 193 D C 0.717 177.064 176.300 0.077 0.000 1.072 193 D CA 0.276 54.314 54.000 0.064 0.000 0.850 193 D CB 0.236 41.081 40.800 0.075 0.000 0.922 193 D HN 0.047 nan 8.370 nan 0.000 0.516 194 Q N 0.411 120.262 119.800 0.086 0.000 2.129 194 Q HA 0.100 4.440 4.340 0.000 0.000 0.274 194 Q C 1.016 177.099 176.000 0.138 0.000 0.854 194 Q CA 0.141 56.033 55.803 0.147 0.000 1.123 194 Q CB 0.777 29.624 28.738 0.181 0.000 1.226 194 Q HN 0.407 nan 8.270 nan 0.000 0.454 195 T N -2.713 111.875 114.554 0.057 0.000 3.085 195 T HA -0.113 4.237 4.350 0.000 0.000 0.263 195 T C 1.496 176.193 174.700 -0.004 0.000 1.127 195 T CA 0.898 63.024 62.100 0.044 0.000 1.103 195 T CB 0.021 68.906 68.868 0.029 0.000 0.921 195 T HN 0.492 nan 8.240 nan 0.000 0.510 196 E N 0.558 120.692 120.200 -0.109 0.000 2.219 196 E HA -0.245 4.105 4.350 0.000 0.000 0.198 196 E C 0.925 177.369 176.600 -0.260 0.000 0.998 196 E CA 1.131 57.392 56.400 -0.232 0.000 0.818 196 E CB -0.801 28.670 29.700 -0.383 0.000 0.741 196 E HN 0.665 nan 8.360 nan 0.000 0.477 197 Y N 0.715 121.067 120.300 0.086 0.000 2.553 197 Y HA 0.174 4.724 4.550 0.000 0.000 0.303 197 Y C 1.553 177.516 175.900 0.105 0.000 1.194 197 Y CA 0.310 58.493 58.100 0.138 0.000 1.305 197 Y CB 0.089 38.697 38.460 0.245 0.000 1.045 197 Y HN 0.052 nan 8.280 nan 0.000 0.514 198 L N -0.693 120.610 121.223 0.133 0.000 2.554 198 L HA 0.106 4.446 4.340 0.000 0.000 0.225 198 L C 0.405 177.310 176.870 0.058 0.000 1.104 198 L CA 0.101 54.997 54.840 0.094 0.000 0.866 198 L CB 0.075 42.172 42.059 0.064 0.000 1.047 198 L HN -0.007 nan 8.230 nan 0.000 0.468 199 E N 1.312 121.531 120.200 0.032 0.000 2.259 199 E HA 0.009 4.359 4.350 0.000 0.000 0.281 199 E C 0.697 177.310 176.600 0.021 0.000 1.037 199 E CA -0.022 56.385 56.400 0.012 0.000 0.854 199 E CB 1.479 31.168 29.700 -0.018 0.000 1.051 199 E HN 0.270 nan 8.360 nan 0.000 0.409 200 E N 4.029 124.239 120.200 0.016 0.000 2.110 200 E HA -0.213 4.137 4.350 0.000 0.000 0.193 200 E C 1.405 178.007 176.600 0.004 0.000 0.988 200 E CA 1.286 57.694 56.400 0.012 0.000 0.804 200 E CB -0.050 29.652 29.700 0.003 0.000 0.745 200 E HN 0.323 nan 8.360 nan 0.000 0.458 201 R N 0.041 120.540 120.500 -0.002 0.000 2.092 201 R HA 0.020 4.360 4.340 0.000 0.000 0.231 201 R C 2.472 178.771 176.300 -0.001 0.000 1.119 201 R CA 1.336 57.432 56.100 -0.006 0.000 0.970 201 R CB -0.297 29.997 30.300 -0.010 0.000 0.864 201 R HN 0.108 nan 8.270 nan 0.000 0.440 202 R N 1.482 121.982 120.500 -0.001 0.000 2.081 202 R HA -0.065 4.275 4.340 0.000 0.000 0.235 202 R C 2.012 178.342 176.300 0.050 0.000 1.131 202 R CA 1.405 57.508 56.100 0.006 0.000 0.960 202 R CB -0.450 29.826 30.300 -0.041 0.000 0.856 202 R HN 0.164 nan 8.270 nan 0.000 0.436 203 I N 0.656 121.261 120.570 0.059 0.000 2.226 203 I HA -0.296 3.874 4.170 0.000 0.000 0.245 203 I C 2.163 178.296 176.117 0.027 0.000 1.100 203 I CA 1.473 62.812 61.300 0.065 0.000 1.374 203 I CB -0.294 37.742 38.000 0.060 0.000 1.057 203 I HN 0.184 nan 8.210 nan 0.000 0.413 204 K N 0.937 121.343 120.400 0.009 0.000 2.032 204 K HA -0.236 4.084 4.320 0.000 0.000 0.209 204 K C 1.996 178.591 176.600 -0.009 0.000 1.048 204 K CA 2.035 58.317 56.287 -0.009 0.000 0.927 204 K CB -0.305 32.185 32.500 -0.018 0.000 0.712 204 K HN 0.564 nan 8.250 nan 0.000 0.441 205 E N 1.023 121.223 120.200 -0.001 0.000 2.106 205 E HA -0.161 4.190 4.350 0.000 0.000 0.192 205 E C 2.062 178.660 176.600 -0.003 0.000 0.984 205 E CA 0.986 57.382 56.400 -0.007 0.000 0.806 205 E CB -0.404 29.296 29.700 -0.001 0.000 0.750 205 E HN 0.264 nan 8.360 nan 0.000 0.458 206 I N 1.401 121.992 120.570 0.034 0.000 2.252 206 I HA -0.226 3.944 4.170 0.000 0.000 0.245 206 I C 2.481 178.623 176.117 0.043 0.000 1.102 206 I CA 0.744 62.086 61.300 0.070 0.000 1.385 206 I CB -0.168 37.889 38.000 0.094 0.000 1.064 206 I HN 0.032 nan 8.210 nan 0.000 0.414 207 V N 1.218 121.138 119.914 0.009 0.000 2.287 207 V HA -0.340 3.780 4.120 0.000 0.000 0.248 207 V C 2.558 178.644 176.094 -0.014 0.000 1.053 207 V CA 2.138 64.437 62.300 -0.002 0.000 1.027 207 V CB -0.746 31.068 31.823 -0.015 0.000 0.646 207 V HN 0.445 nan 8.190 nan 0.000 0.447 208 K N 0.407 120.787 120.400 -0.032 0.000 2.063 208 K HA -0.272 4.048 4.320 0.000 0.000 0.208 208 K C 2.255 178.809 176.600 -0.077 0.000 1.048 208 K CA 2.120 58.375 56.287 -0.052 0.000 0.928 208 K CB -0.158 32.311 32.500 -0.051 0.000 0.713 208 K HN 0.435 nan 8.250 nan 0.000 0.442 209 K N -1.019 119.302 120.400 -0.131 0.000 2.243 209 K HA -0.089 4.231 4.320 0.000 0.000 0.201 209 K C 0.790 177.177 176.600 -0.354 0.000 1.051 209 K CA 1.257 57.372 56.287 -0.287 0.000 0.970 209 K CB 0.159 32.383 32.500 -0.458 0.000 0.755 209 K HN 0.353 nan 8.250 nan 0.000 0.465 210 H N -1.995 117.081 119.070 0.010 0.000 3.360 210 H HA 0.265 4.821 4.556 0.000 0.000 0.262 210 H C -0.112 175.233 175.328 0.027 0.000 1.149 210 H CA -0.170 55.885 56.048 0.012 0.000 1.181 210 H CB 1.369 31.116 29.762 -0.026 0.000 1.564 210 H HN -0.036 nan 8.280 nan 0.000 0.565 211 S N 0.830 116.599 115.700 0.114 0.000 2.809 211 S HA 0.047 4.517 4.470 0.000 0.000 0.248 211 S C 1.188 175.820 174.600 0.053 0.000 1.071 211 S CA -0.188 58.064 58.200 0.087 0.000 1.059 211 S CB 0.566 63.793 63.200 0.045 0.000 0.923 211 S HN 0.241 nan 8.310 nan 0.000 0.516 212 Q N 0.340 120.174 119.800 0.055 0.000 2.167 212 Q HA 0.111 4.452 4.340 0.000 0.000 0.202 212 Q C 0.241 176.079 176.000 -0.270 0.000 0.970 212 Q CA 1.321 57.044 55.803 -0.134 0.000 0.855 212 Q CB -0.170 28.434 28.738 -0.223 0.000 0.911 212 Q HN 0.627 nan 8.270 nan 0.000 0.438 213 F N 0.033 119.976 119.950 -0.011 0.000 2.668 213 F HA 0.193 4.720 4.527 0.000 0.000 0.297 213 F C 0.359 176.151 175.800 -0.013 0.000 1.124 213 F CA -0.476 57.513 58.000 -0.018 0.000 1.353 213 F CB 0.457 39.446 39.000 -0.019 0.000 0.992 213 F HN -0.140 nan 8.300 nan 0.000 0.524 214 I N 0.767 121.399 120.570 0.103 0.000 2.396 214 I HA 0.144 4.314 4.170 0.000 0.000 0.289 214 I C 1.407 177.535 176.117 0.019 0.000 1.056 214 I CA -0.073 61.284 61.300 0.094 0.000 1.365 214 I CB 0.606 38.672 38.000 0.109 0.000 1.407 214 I HN 0.201 nan 8.210 nan 0.000 0.509 215 G N 6.633 115.393 108.800 -0.067 0.000 3.591 215 G HA2 0.193 4.153 3.960 0.000 0.000 0.282 215 G HA3 0.193 4.153 3.960 0.000 0.000 0.282 215 G C -0.245 174.335 174.900 -0.534 0.000 1.238 215 G CA 0.069 45.007 45.100 -0.271 0.000 0.993 215 G HN 0.454 nan 8.290 nan 0.000 0.542 216 Y N -0.920 119.391 120.300 0.019 0.000 2.545 216 Y HA 0.452 5.002 4.550 0.000 0.000 0.348 216 Y C -2.212 173.709 175.900 0.034 0.000 1.002 216 Y CA -2.712 55.408 58.100 0.033 0.000 1.039 216 Y CB 1.681 40.168 38.460 0.044 0.000 1.271 216 Y HN -0.079 nan 8.280 nan 0.000 0.467 217 P HA 0.185 nan 4.420 nan 0.000 0.265 217 P C -0.924 176.452 177.300 0.126 0.000 1.193 217 P CA 0.467 63.646 63.100 0.133 0.000 0.765 217 P CB 0.416 32.203 31.700 0.144 0.000 0.823 218 I N 2.405 123.009 120.570 0.056 0.000 2.418 218 I HA 0.288 4.458 4.170 0.000 0.000 0.287 218 I C -0.117 175.987 176.117 -0.022 0.000 1.008 218 I CA -0.196 61.123 61.300 0.031 0.000 1.104 218 I CB 1.889 39.903 38.000 0.024 0.000 1.264 218 I HN 0.160 nan 8.210 nan 0.000 0.438 219 T N 6.749 121.281 114.554 -0.037 0.000 2.841 219 T HA 0.413 4.763 4.350 0.000 0.000 0.285 219 T C -0.614 173.997 174.700 -0.149 0.000 0.991 219 T CA -0.429 61.584 62.100 -0.145 0.000 0.966 219 T CB 1.631 70.375 68.868 -0.206 0.000 0.962 219 T HN 0.224 nan 8.240 nan 0.000 0.438 220 L N 4.129 125.216 121.223 -0.227 0.000 2.290 220 L HA 0.613 4.953 4.340 0.000 0.000 0.284 220 L C -1.472 175.201 176.870 -0.328 0.000 1.078 220 L CA -0.233 54.521 54.840 -0.144 0.000 0.815 220 L CB -0.204 41.798 42.059 -0.094 0.000 1.162 220 L HN 0.557 nan 8.230 nan 0.000 0.435 221 F N 5.125 125.061 119.950 -0.024 0.000 2.434 221 F HA 0.395 4.922 4.527 0.000 0.000 0.355 221 F C -0.131 175.663 175.800 -0.009 0.000 1.115 221 F CA -0.864 57.125 58.000 -0.020 0.000 1.010 221 F CB 1.522 40.507 39.000 -0.025 0.000 1.234 221 F HN 0.080 nan 8.300 nan 0.000 0.439 222 V N 3.079 123.064 119.914 0.119 0.000 2.427 222 V HA 0.117 4.237 4.120 0.000 0.000 0.268 222 V C 0.160 176.306 176.094 0.087 0.000 1.046 222 V CA -0.513 61.836 62.300 0.082 0.000 0.970 222 V CB 0.969 32.815 31.823 0.039 0.000 1.001 222 V HN 0.705 nan 8.190 nan 0.000 0.476 223 E N 5.367 125.613 120.200 0.076 0.000 2.197 223 E HA 0.487 4.837 4.350 0.000 0.000 0.281 223 E C -0.808 175.817 176.600 0.041 0.000 0.995 223 E CA -0.716 55.719 56.400 0.059 0.000 0.808 223 E CB 0.840 30.567 29.700 0.046 0.000 1.093 223 E HN 0.631 nan 8.360 nan 0.000 0.394 224 K N 3.922 124.344 120.400 0.036 0.000 2.668 224 K HA 0.152 4.472 4.320 0.000 0.000 0.246 224 K C -1.102 175.512 176.600 0.024 0.000 0.976 224 K CA -0.514 55.790 56.287 0.028 0.000 0.902 224 K CB 1.805 34.321 32.500 0.026 0.000 1.172 224 K HN 0.503 nan 8.250 nan 0.000 0.452 225 E N 4.323 124.536 120.200 0.021 0.000 2.384 225 E HA 0.138 4.488 4.350 0.000 0.000 0.266 225 E C -0.504 176.106 176.600 0.017 0.000 1.012 225 E CA -0.199 56.212 56.400 0.018 0.000 0.901 225 E CB 0.661 30.372 29.700 0.017 0.000 0.967 225 E HN 0.381 nan 8.360 nan 0.000 0.435 226 L N 0.000 121.232 121.223 0.015 0.000 2.949 226 L HA 0.000 4.340 4.340 0.000 0.000 0.249 226 L CA 0.000 54.848 54.840 0.014 0.000 0.813 226 L CB 0.000 42.067 42.059 0.013 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502