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 1rlt_1_D DATA FIRST_RESID 3 DATA SEQUENCE VKVIVTDMDG TFLNDAKTYN QPRFMAQYQE LKKRGIKFVV ASGNQYYQLI DATA SEQUENCE SFFPELKDEI SFVAENGALV YEHGKQLFHG ELTRHESRIV IGELLKDKQL DATA SEQUENCE NFVACGLQSA YVSENAPEAF VALMAKHYHR LKPVKDYQEI DDVLFKFSLN DATA SEQUENCE LPDEQIPLVI DKLHVALDGI MKPVTSGFGF IDLIIPGLHK ANGISRLLKR DATA SEQUENCE WDLSPQNVVA IGDSGNDAEM LKMARYSFAM GNAAENIKQI ARYATDDNNH DATA SEQUENCE EGALNVIQAV LDNTYPFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.068 176.094 -0.043 0.000 1.182 3 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 3 V CB 0.000 31.681 31.823 -0.237 0.000 1.184 4 K N 1.480 121.878 120.400 -0.004 0.000 2.491 4 K HA 0.466 4.786 4.320 -0.000 0.000 0.211 4 K C -0.464 176.099 176.600 -0.060 0.000 1.210 4 K CA 0.465 56.727 56.287 -0.041 0.000 1.003 4 K CB 1.888 34.380 32.500 -0.013 0.000 1.009 4 K HN 0.491 nan 8.250 nan 0.000 0.577 5 V N 2.515 122.428 119.914 -0.001 0.000 2.733 5 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 5 V C -0.984 175.130 176.094 0.035 0.000 1.084 5 V CA -0.885 61.423 62.300 0.012 0.000 0.905 5 V CB 2.761 34.650 31.823 0.109 0.000 1.010 5 V HN -0.072 nan 8.190 nan 0.000 0.424 6 I N 4.693 125.274 120.570 0.019 0.000 2.382 6 I HA 0.530 4.700 4.170 -0.000 0.000 0.286 6 I C -0.399 175.638 176.117 -0.132 0.000 1.002 6 I CA -0.535 60.780 61.300 0.024 0.000 1.135 6 I CB 1.813 39.903 38.000 0.150 0.000 1.288 6 I HN 0.288 nan 8.210 nan 0.000 0.448 7 V N 5.271 125.119 119.914 -0.111 0.000 2.495 7 V HA 0.607 4.726 4.120 -0.000 0.000 0.298 7 V C 0.106 176.083 176.094 -0.196 0.000 1.031 7 V CA -0.405 61.762 62.300 -0.222 0.000 0.871 7 V CB 2.137 33.908 31.823 -0.088 0.000 0.988 7 V HN 0.839 nan 8.190 nan 0.000 0.432 8 T N 2.196 116.547 114.554 -0.339 0.000 2.903 8 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 8 T C -1.046 173.551 174.700 -0.172 0.000 1.093 8 T CA -0.478 61.512 62.100 -0.185 0.000 1.002 8 T CB 1.832 70.629 68.868 -0.120 0.000 1.127 8 T HN 0.860 nan 8.240 nan 0.000 0.488 9 D N 2.322 122.689 120.400 -0.055 0.000 2.329 9 D HA 0.348 4.988 4.640 -0.000 0.000 0.246 9 D C 1.068 177.349 176.300 -0.031 0.000 1.111 9 D CA -0.409 53.569 54.000 -0.037 0.000 0.941 9 D CB 0.720 41.526 40.800 0.010 0.000 1.169 9 D HN 0.279 nan 8.370 nan 0.000 0.441 10 M N 0.349 119.916 119.600 -0.055 0.000 2.508 10 M HA 0.098 4.578 4.480 -0.000 0.000 0.238 10 M C -0.060 176.197 176.300 -0.073 0.000 1.210 10 M CA 0.603 55.849 55.300 -0.089 0.000 1.231 10 M CB -0.768 31.716 32.600 -0.193 0.000 1.201 10 M HN 0.389 nan 8.290 nan 0.000 0.491 11 D N 0.971 121.327 120.400 -0.073 0.000 2.450 11 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 11 D C 1.141 177.437 176.300 -0.007 0.000 1.162 11 D CA 1.173 55.147 54.000 -0.043 0.000 0.879 11 D CB 0.558 41.350 40.800 -0.013 0.000 1.163 11 D HN 0.696 nan 8.370 nan 0.000 0.472 12 G N 2.082 110.881 108.800 -0.002 0.000 2.189 12 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 12 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 12 G C 0.952 175.870 174.900 0.030 0.000 0.975 12 G CA 1.483 46.594 45.100 0.017 0.000 0.644 12 G HN 0.692 nan 8.290 nan 0.000 0.537 13 T N -3.640 110.934 114.554 0.032 0.000 3.431 13 T HA 0.378 4.728 4.350 -0.000 0.000 0.207 13 T C 1.708 176.446 174.700 0.065 0.000 0.979 13 T CA 1.109 63.244 62.100 0.058 0.000 1.141 13 T CB -0.252 68.664 68.868 0.079 0.000 1.278 13 T HN 0.547 nan 8.240 nan 0.000 0.334 14 F N 2.257 122.158 119.950 -0.082 0.000 2.293 14 F HA 0.471 4.998 4.527 -0.000 0.000 0.300 14 F C 0.488 176.206 175.800 -0.135 0.000 1.086 14 F CA 0.461 58.386 58.000 -0.125 0.000 1.375 14 F CB -0.020 38.872 39.000 -0.180 0.000 1.045 14 F HN 0.177 nan 8.300 nan 0.000 0.516 15 L N 1.031 122.241 121.223 -0.022 0.000 2.322 15 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 15 L C -0.059 176.783 176.870 -0.047 0.000 1.036 15 L CA -1.105 53.696 54.840 -0.064 0.000 0.807 15 L CB 1.187 43.177 42.059 -0.116 0.000 1.226 15 L HN 0.109 nan 8.230 nan 0.000 0.433 16 N N 0.035 118.712 118.700 -0.038 0.000 2.374 16 N HA 0.047 4.787 4.740 -0.000 0.000 0.284 16 N C 0.272 175.774 175.510 -0.014 0.000 1.280 16 N CA -0.515 52.516 53.050 -0.031 0.000 0.963 16 N CB 0.363 38.820 38.487 -0.049 0.000 1.141 16 N HN 0.422 nan 8.380 nan 0.000 0.565 17 D N -1.237 119.157 120.400 -0.010 0.000 2.264 17 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 17 D C 1.212 177.515 176.300 0.005 0.000 0.966 17 D CA 1.210 55.210 54.000 -0.000 0.000 0.864 17 D CB -0.383 40.418 40.800 0.001 0.000 0.933 17 D HN 0.676 nan 8.370 nan 0.000 0.499 18 A N 0.243 123.064 122.820 0.001 0.000 2.238 18 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 18 A C 0.844 178.450 177.584 0.037 0.000 1.177 18 A CA 0.208 52.250 52.037 0.009 0.000 0.804 18 A CB 0.016 19.012 19.000 -0.006 0.000 0.823 18 A HN -0.009 nan 8.150 nan 0.000 0.482 19 K N -0.715 119.713 120.400 0.046 0.000 3.291 19 K HA -0.115 4.205 4.320 -0.000 0.000 0.290 19 K C 0.214 176.930 176.600 0.194 0.000 1.235 19 K CA 1.228 57.579 56.287 0.107 0.000 0.848 19 K CB -2.551 30.043 32.500 0.156 0.000 1.295 19 K HN 0.889 nan 8.250 nan 0.000 0.497 20 T N -2.925 111.696 114.554 0.112 0.000 2.887 20 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 20 T C -0.364 174.398 174.700 0.104 0.000 1.087 20 T CA -0.510 61.661 62.100 0.118 0.000 1.009 20 T CB 2.087 70.953 68.868 -0.004 0.000 1.203 20 T HN 0.377 nan 8.240 nan 0.000 0.518 21 Y N -0.803 119.441 120.300 -0.093 0.000 2.638 21 Y HA 0.657 5.207 4.550 -0.000 0.000 0.339 21 Y C -0.346 175.473 175.900 -0.136 0.000 1.084 21 Y CA -1.500 56.473 58.100 -0.211 0.000 1.068 21 Y CB 1.073 39.279 38.460 -0.423 0.000 1.294 21 Y HN 0.602 nan 8.280 nan 0.000 0.480 22 N N 2.221 120.897 118.700 -0.039 0.000 2.466 22 N HA 0.032 4.772 4.740 -0.000 0.000 0.263 22 N C 0.315 175.828 175.510 0.006 0.000 1.178 22 N CA 0.536 53.552 53.050 -0.058 0.000 0.983 22 N CB 0.667 39.149 38.487 -0.010 0.000 1.331 22 N HN 0.904 nan 8.380 nan 0.000 0.500 23 Q N 2.514 122.186 119.800 -0.214 0.000 2.020 23 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 23 Q C -0.780 175.273 176.000 0.087 0.000 0.982 23 Q CA 1.510 57.257 55.803 -0.094 0.000 0.838 23 Q CB -0.579 28.002 28.738 -0.263 0.000 0.899 23 Q HN 0.521 nan 8.270 nan 0.000 0.423 24 P HA -0.195 nan 4.420 nan 0.000 0.215 24 P C 0.995 178.327 177.300 0.053 0.000 1.153 24 P CA 1.265 64.381 63.100 0.027 0.000 0.853 24 P CB -0.079 31.620 31.700 -0.002 0.000 0.788 25 R N -1.362 119.182 120.500 0.072 0.000 2.066 25 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 25 R C 2.194 178.580 176.300 0.142 0.000 1.131 25 R CA 1.311 57.461 56.100 0.083 0.000 0.955 25 R CB -0.949 29.394 30.300 0.072 0.000 0.851 25 R HN 0.070 nan 8.270 nan 0.000 0.432 26 F N 1.200 121.208 119.950 0.097 0.000 2.171 26 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 26 F C 2.171 178.046 175.800 0.126 0.000 1.090 26 F CA 1.767 59.851 58.000 0.140 0.000 1.293 26 F CB -0.375 38.817 39.000 0.321 0.000 1.013 26 F HN 0.055 nan 8.300 nan 0.000 0.486 27 M N 0.842 120.408 119.600 -0.056 0.000 2.117 27 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 27 M C 2.194 178.416 176.300 -0.130 0.000 1.065 27 M CA 2.135 57.349 55.300 -0.144 0.000 1.114 27 M CB -0.971 31.635 32.600 0.010 0.000 1.361 27 M HN 0.157 nan 8.290 nan 0.000 0.408 28 A N -0.551 122.223 122.820 -0.077 0.000 1.898 28 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 28 A C 2.053 179.568 177.584 -0.115 0.000 1.181 28 A CA 1.754 53.747 52.037 -0.074 0.000 0.620 28 A CB -0.763 18.213 19.000 -0.039 0.000 0.819 28 A HN 0.712 nan 8.150 nan 0.000 0.442 29 Q N -1.924 117.802 119.800 -0.123 0.000 2.084 29 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 29 Q C 2.032 177.894 176.000 -0.230 0.000 0.978 29 Q CA 1.718 57.441 55.803 -0.134 0.000 0.844 29 Q CB -0.402 28.305 28.738 -0.052 0.000 0.898 29 Q HN 0.803 nan 8.270 nan 0.000 0.426 30 Y N 2.005 121.996 120.300 -0.515 0.000 2.128 30 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 30 Y C 2.296 178.004 175.900 -0.320 0.000 1.154 30 Y CA 1.672 59.433 58.100 -0.565 0.000 1.149 30 Y CB -0.159 37.785 38.460 -0.861 0.000 0.976 30 Y HN 0.056 nan 8.280 nan 0.000 0.505 31 Q N 0.432 120.016 119.800 -0.360 0.000 2.152 31 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 31 Q C 2.063 177.866 176.000 -0.329 0.000 0.985 31 Q CA 1.818 57.422 55.803 -0.333 0.000 0.863 31 Q CB -0.409 28.235 28.738 -0.157 0.000 0.904 31 Q HN 0.578 nan 8.270 nan 0.000 0.422 32 E N 0.371 120.411 120.200 -0.267 0.000 2.047 32 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 32 E C 2.314 178.759 176.600 -0.259 0.000 0.987 32 E CA 0.444 56.714 56.400 -0.216 0.000 0.799 32 E CB -0.271 29.332 29.700 -0.161 0.000 0.752 32 E HN 0.349 nan 8.360 nan 0.000 0.449 33 L N 0.926 121.957 121.223 -0.319 0.000 2.042 33 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 33 L C 2.707 179.357 176.870 -0.366 0.000 1.076 33 L CA 1.378 56.033 54.840 -0.308 0.000 0.749 33 L CB -0.430 41.459 42.059 -0.285 0.000 0.893 33 L HN 0.109 nan 8.230 nan 0.000 0.432 34 K N 0.796 120.865 120.400 -0.551 0.000 2.026 34 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 34 K C 2.224 178.656 176.600 -0.279 0.000 1.048 34 K CA 1.585 57.584 56.287 -0.480 0.000 0.929 34 K CB -0.014 32.124 32.500 -0.602 0.000 0.713 34 K HN 0.083 nan 8.250 nan 0.000 0.439 35 K N 0.481 120.733 120.400 -0.245 0.000 2.209 35 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 35 K C 1.493 178.007 176.600 -0.144 0.000 1.048 35 K CA 1.190 57.378 56.287 -0.165 0.000 0.940 35 K CB 0.155 32.569 32.500 -0.144 0.000 0.729 35 K HN 0.132 nan 8.250 nan 0.000 0.451 36 R N -1.045 119.356 120.500 -0.165 0.000 2.359 36 R HA 0.112 4.452 4.340 -0.000 0.000 0.231 36 R C 0.702 176.919 176.300 -0.140 0.000 0.913 36 R CA 0.505 56.522 56.100 -0.138 0.000 1.075 36 R CB 0.720 30.936 30.300 -0.140 0.000 1.087 36 R HN 0.342 nan 8.270 nan 0.000 0.515 37 G N 1.747 110.451 108.800 -0.160 0.000 2.179 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 37 G C 0.073 174.863 174.900 -0.183 0.000 1.010 37 G CA -0.094 44.910 45.100 -0.160 0.000 0.736 37 G HN 0.158 nan 8.290 nan 0.000 0.513 38 I N 0.779 121.237 120.570 -0.187 0.000 2.325 38 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 38 I C 0.872 176.886 176.117 -0.172 0.000 1.019 38 I CA -0.768 60.430 61.300 -0.171 0.000 1.302 38 I CB 1.001 38.911 38.000 -0.150 0.000 1.401 38 I HN 0.072 nan 8.210 nan 0.000 0.485 39 K N 5.123 125.393 120.400 -0.216 0.000 2.154 39 K HA 0.370 4.690 4.320 -0.000 0.000 0.264 39 K C -0.841 175.761 176.600 0.003 0.000 1.008 39 K CA -0.345 55.812 56.287 -0.217 0.000 0.937 39 K CB 1.141 33.265 32.500 -0.628 0.000 1.002 39 K HN 0.327 nan 8.250 nan 0.000 0.469 40 F N 2.172 122.081 119.950 -0.070 0.000 2.482 40 F HA 0.397 4.924 4.527 -0.000 0.000 0.331 40 F C -1.137 174.579 175.800 -0.140 0.000 1.115 40 F CA -0.765 57.204 58.000 -0.052 0.000 0.955 40 F CB 1.171 40.206 39.000 0.059 0.000 1.136 40 F HN 0.088 nan 8.300 nan 0.000 0.452 41 V N 6.282 125.728 119.914 -0.780 0.000 2.588 41 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 41 V C -0.883 174.655 176.094 -0.928 0.000 1.042 41 V CA -0.976 60.939 62.300 -0.642 0.000 0.877 41 V CB 1.743 33.437 31.823 -0.216 0.000 0.996 41 V HN 0.550 nan 8.190 nan 0.000 0.425 42 V N 3.735 123.146 119.914 -0.839 0.000 2.350 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.276 42 V C 0.408 176.326 176.094 -0.295 0.000 1.028 42 V CA -0.252 61.659 62.300 -0.649 0.000 0.860 42 V CB 1.403 32.840 31.823 -0.644 0.000 0.990 42 V HN 1.013 nan 8.190 nan 0.000 0.453 43 A N 4.188 126.883 122.820 -0.209 0.000 2.310 43 A HA 0.842 5.162 4.320 -0.000 0.000 0.304 43 A C -0.232 177.324 177.584 -0.045 0.000 1.231 43 A CA -0.358 51.629 52.037 -0.084 0.000 0.799 43 A CB 1.477 20.433 19.000 -0.074 0.000 1.162 43 A HN 0.807 nan 8.150 nan 0.000 0.486 44 S N 1.188 116.889 115.700 0.001 0.000 2.607 44 S HA 0.625 5.095 4.470 -0.000 0.000 0.273 44 S C 0.933 175.555 174.600 0.036 0.000 1.148 44 S CA 0.244 58.449 58.200 0.009 0.000 0.833 44 S CB 1.304 64.500 63.200 -0.006 0.000 1.130 44 S HN 1.323 nan 8.310 nan 0.000 0.470 45 G N 1.788 110.612 108.800 0.040 0.000 2.572 45 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 45 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 45 G C 0.395 175.325 174.900 0.051 0.000 1.133 45 G CA -0.045 45.095 45.100 0.066 0.000 0.791 45 G HN 0.642 nan 8.290 nan 0.000 0.538 46 N N 0.750 119.451 118.700 0.002 0.000 2.444 46 N HA 0.090 4.830 4.740 -0.000 0.000 0.255 46 N C 0.310 175.772 175.510 -0.080 0.000 1.255 46 N CA -0.109 52.880 53.050 -0.103 0.000 0.933 46 N CB 0.541 38.984 38.487 -0.074 0.000 1.143 46 N HN 0.283 nan 8.380 nan 0.000 0.453 47 Q N 0.429 120.104 119.800 -0.208 0.000 2.395 47 Q HA -0.118 4.221 4.340 -0.000 0.000 0.271 47 Q C 0.645 176.654 176.000 0.015 0.000 1.026 47 Q CA -0.047 55.780 55.803 0.040 0.000 0.900 47 Q CB 0.381 29.207 28.738 0.147 0.000 1.266 47 Q HN 0.618 nan 8.270 nan 0.000 0.430 48 Y N 4.257 124.507 120.300 -0.082 0.000 2.128 48 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 48 Y C 0.936 176.562 175.900 -0.456 0.000 1.154 48 Y CA 2.092 59.995 58.100 -0.328 0.000 1.149 48 Y CB -0.290 37.893 38.460 -0.461 0.000 0.976 48 Y HN 0.784 nan 8.280 nan 0.000 0.505 49 Y N 0.558 120.707 120.300 -0.252 0.000 2.483 49 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 49 Y C 2.505 178.179 175.900 -0.377 0.000 1.143 49 Y CA 1.265 59.156 58.100 -0.347 0.000 1.289 49 Y CB -0.412 38.001 38.460 -0.078 0.000 0.983 49 Y HN 0.434 nan 8.280 nan 0.000 0.556 50 Q N 0.027 119.652 119.800 -0.290 0.000 2.204 50 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 50 Q C 1.580 177.384 176.000 -0.326 0.000 0.946 50 Q CA 1.245 56.669 55.803 -0.632 0.000 0.859 50 Q CB -0.765 27.643 28.738 -0.550 0.000 0.946 50 Q HN 0.480 nan 8.270 nan 0.000 0.474 51 L N 1.101 122.214 121.223 -0.185 0.000 2.046 51 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 51 L C 2.531 179.449 176.870 0.079 0.000 1.077 51 L CA 1.508 56.391 54.840 0.071 0.000 0.747 51 L CB -0.788 41.303 42.059 0.054 0.000 0.896 51 L HN 0.443 nan 8.230 nan 0.000 0.432 52 I N -2.673 117.628 120.570 -0.448 0.000 2.916 52 I HA -0.141 4.029 4.170 -0.000 0.000 0.267 52 I C 2.544 178.601 176.117 -0.101 0.000 1.263 52 I CA 1.209 62.286 61.300 -0.372 0.000 1.471 52 I CB -0.471 37.060 38.000 -0.781 0.000 1.089 52 I HN 0.227 nan 8.210 nan 0.000 0.468 53 S N 1.036 116.628 115.700 -0.180 0.000 2.481 53 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 53 S C 1.535 175.941 174.600 -0.324 0.000 0.996 53 S CA 0.579 58.636 58.200 -0.238 0.000 0.942 53 S CB -0.821 62.192 63.200 -0.312 0.000 0.768 53 S HN 0.555 nan 8.310 nan 0.000 0.520 54 F N 0.362 120.271 119.950 -0.069 0.000 2.664 54 F HA 0.417 4.944 4.527 -0.000 0.000 0.296 54 F C 0.279 175.812 175.800 -0.445 0.000 1.125 54 F CA -0.213 57.653 58.000 -0.223 0.000 1.444 54 F CB 0.108 38.895 39.000 -0.355 0.000 1.114 54 F HN 0.163 nan 8.300 nan 0.000 0.576 55 F N -0.465 119.659 119.950 0.290 0.000 2.597 55 F HA 0.355 4.882 4.527 -0.000 0.000 0.336 55 F C -1.941 173.952 175.800 0.154 0.000 1.432 55 F CA -2.142 56.020 58.000 0.270 0.000 1.120 55 F CB 0.010 39.187 39.000 0.294 0.000 1.253 55 F HN -0.186 nan 8.300 nan 0.000 0.546 56 P HA -0.182 nan 4.420 nan 0.000 0.216 56 P C 1.004 178.379 177.300 0.125 0.000 1.150 56 P CA 1.624 64.788 63.100 0.107 0.000 0.843 56 P CB 0.256 31.982 31.700 0.044 0.000 0.787 57 E N -1.421 118.869 120.200 0.150 0.000 2.478 57 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 57 E C 1.126 177.801 176.600 0.126 0.000 1.045 57 E CA 0.338 56.812 56.400 0.123 0.000 0.868 57 E CB -0.034 29.730 29.700 0.107 0.000 0.885 57 E HN 0.289 nan 8.360 nan 0.000 0.505 58 L N -0.045 121.282 121.223 0.172 0.000 3.259 58 L HA 0.168 4.508 4.340 -0.000 0.000 0.292 58 L C 1.781 178.733 176.870 0.137 0.000 1.219 58 L CA -0.148 54.743 54.840 0.085 0.000 1.035 58 L CB 0.297 42.321 42.059 -0.059 0.000 1.424 58 L HN -0.067 nan 8.230 nan 0.000 0.603 59 K N 1.126 121.662 120.400 0.227 0.000 2.127 59 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 59 K C 0.812 177.579 176.600 0.278 0.000 1.047 59 K CA 2.069 58.518 56.287 0.269 0.000 0.927 59 K CB 0.174 32.739 32.500 0.109 0.000 0.716 59 K HN 0.339 nan 8.250 nan 0.000 0.450 60 D N -0.134 120.383 120.400 0.196 0.000 2.348 60 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 60 D C 1.388 177.768 176.300 0.133 0.000 0.998 60 D CA 0.535 54.666 54.000 0.219 0.000 0.873 60 D CB 0.340 41.268 40.800 0.214 0.000 0.925 60 D HN 0.417 nan 8.370 nan 0.000 0.524 61 E N 0.542 120.754 120.200 0.020 0.000 2.075 61 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 61 E C 1.412 177.904 176.600 -0.181 0.000 0.969 61 E CA 0.172 56.471 56.400 -0.168 0.000 0.815 61 E CB 0.574 30.266 29.700 -0.014 0.000 0.776 61 E HN 0.341 nan 8.360 nan 0.000 0.457 62 I N -1.098 119.399 120.570 -0.121 0.000 3.110 62 I HA 0.279 4.449 4.170 -0.000 0.000 0.314 62 I C 0.081 176.112 176.117 -0.143 0.000 1.020 62 I CA -0.713 60.483 61.300 -0.173 0.000 1.169 62 I CB 1.300 39.078 38.000 -0.370 0.000 1.437 62 I HN -0.279 nan 8.210 nan 0.000 0.595 63 S N 1.280 116.849 115.700 -0.217 0.000 2.578 63 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 63 S C -0.934 173.437 174.600 -0.383 0.000 1.091 63 S CA -0.338 57.836 58.200 -0.043 0.000 1.032 63 S CB 1.188 64.511 63.200 0.205 0.000 1.064 63 S HN 0.404 nan 8.310 nan 0.000 0.508 64 F N 0.751 120.748 119.950 0.080 0.000 2.529 64 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 64 F C -0.265 175.567 175.800 0.054 0.000 1.118 64 F CA -0.918 57.108 58.000 0.045 0.000 0.915 64 F CB 1.526 40.609 39.000 0.138 0.000 1.161 64 F HN 0.157 nan 8.300 nan 0.000 0.445 65 V N 3.658 123.662 119.914 0.150 0.000 2.239 65 V HA 0.652 4.772 4.120 -0.000 0.000 0.267 65 V C 0.175 176.334 176.094 0.109 0.000 1.056 65 V CA -0.552 61.803 62.300 0.091 0.000 0.830 65 V CB 0.388 32.220 31.823 0.015 0.000 1.090 65 V HN 0.881 nan 8.190 nan 0.000 0.459 66 A N 3.053 125.954 122.820 0.136 0.000 2.269 66 A HA 0.733 5.053 4.320 -0.000 0.000 0.319 66 A C 0.734 178.341 177.584 0.038 0.000 1.110 66 A CA -0.355 51.749 52.037 0.113 0.000 0.847 66 A CB 0.312 19.419 19.000 0.177 0.000 1.161 66 A HN 0.780 nan 8.150 nan 0.000 0.497 67 E N 1.003 121.241 120.200 0.064 0.000 2.297 67 E HA -0.212 4.138 4.350 -0.000 0.000 0.228 67 E C -0.410 176.215 176.600 0.042 0.000 1.213 67 E CA 0.840 57.285 56.400 0.074 0.000 0.712 67 E CB -1.655 28.039 29.700 -0.010 0.000 1.202 67 E HN 0.753 nan 8.360 nan 0.000 0.376 68 N N -1.071 117.666 118.700 0.062 0.000 2.710 68 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 68 N C 0.908 176.451 175.510 0.055 0.000 1.059 68 N CA 2.237 55.330 53.050 0.072 0.000 0.720 68 N CB -1.352 37.197 38.487 0.103 0.000 0.983 68 N HN 0.867 nan 8.380 nan 0.000 0.544 69 G N -2.288 106.528 108.800 0.026 0.000 2.176 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 69 G C 0.935 175.838 174.900 0.004 0.000 0.986 69 G CA 0.745 45.861 45.100 0.027 0.000 0.643 69 G HN 0.928 nan 8.290 nan 0.000 0.522 70 A N -0.688 122.041 122.820 -0.152 0.000 2.119 70 A HA 0.641 4.961 4.320 -0.000 0.000 0.216 70 A C 1.016 178.206 177.584 -0.656 0.000 1.152 70 A CA 1.437 53.212 52.037 -0.436 0.000 0.708 70 A CB 0.162 18.703 19.000 -0.764 0.000 0.805 70 A HN 1.122 nan 8.150 nan 0.000 0.460 71 L N 0.651 121.646 121.223 -0.380 0.000 2.482 71 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 71 L C -1.889 174.970 176.870 -0.018 0.000 0.967 71 L CA -0.608 54.088 54.840 -0.239 0.000 0.851 71 L CB 2.206 44.160 42.059 -0.176 0.000 1.242 71 L HN -0.066 nan 8.230 nan 0.000 0.404 72 V N 4.514 124.436 119.914 0.014 0.000 2.487 72 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 72 V C -1.065 175.038 176.094 0.016 0.000 1.028 72 V CA -0.537 61.810 62.300 0.079 0.000 0.860 72 V CB 1.779 33.652 31.823 0.083 0.000 0.991 72 V HN 0.473 nan 8.190 nan 0.000 0.427 73 Y N 2.363 122.661 120.300 -0.003 0.000 2.446 73 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 73 Y C 0.252 176.226 175.900 0.123 0.000 1.055 73 Y CA -0.647 57.466 58.100 0.021 0.000 1.101 73 Y CB 1.965 40.436 38.460 0.018 0.000 1.221 73 Y HN 0.644 nan 8.280 nan 0.000 0.460 74 E N 2.229 122.582 120.200 0.254 0.000 2.256 74 E HA 0.177 4.527 4.350 -0.000 0.000 0.268 74 E C -0.619 176.215 176.600 0.391 0.000 0.877 74 E CA -0.543 56.029 56.400 0.287 0.000 0.757 74 E CB 0.715 30.519 29.700 0.174 0.000 1.183 74 E HN 0.820 nan 8.360 nan 0.000 0.418 75 H N 3.050 122.299 119.070 0.298 0.000 2.636 75 H HA -0.259 4.297 4.556 -0.000 0.000 0.312 75 H C 0.639 176.118 175.328 0.251 0.000 1.106 75 H CA 2.007 58.205 56.048 0.251 0.000 1.139 75 H CB -1.101 28.789 29.762 0.212 0.000 1.423 75 H HN 0.988 nan 8.280 nan 0.000 0.407 76 G N -0.337 108.733 108.800 0.450 0.000 2.176 76 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 76 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 76 G C 0.117 175.281 174.900 0.441 0.000 0.979 76 G CA 0.468 45.828 45.100 0.433 0.000 0.641 76 G HN 0.557 nan 8.290 nan 0.000 0.530 77 K N 0.250 120.857 120.400 0.344 0.000 2.397 77 K HA 0.433 4.753 4.320 -0.000 0.000 0.253 77 K C 0.122 176.561 176.600 -0.269 0.000 0.932 77 K CA -0.738 55.615 56.287 0.110 0.000 0.795 77 K CB 1.919 34.462 32.500 0.071 0.000 1.159 77 K HN 0.224 nan 8.250 nan 0.000 0.424 78 Q N 2.994 122.349 119.800 -0.741 0.000 2.247 78 Q HA -0.072 4.268 4.340 -0.000 0.000 0.288 78 Q C 0.271 176.006 176.000 -0.442 0.000 1.079 78 Q CA 0.067 55.205 55.803 -1.110 0.000 0.932 78 Q CB 0.530 28.770 28.738 -0.830 0.000 1.133 78 Q HN 0.565 nan 8.270 nan 0.000 0.377 79 L N 6.473 127.495 121.223 -0.334 0.000 2.221 79 L HA 0.389 4.729 4.340 -0.000 0.000 0.202 79 L C -0.465 176.401 176.870 -0.006 0.000 1.074 79 L CA 1.109 55.876 54.840 -0.123 0.000 0.795 79 L CB 0.396 42.405 42.059 -0.085 0.000 0.960 79 L HN 0.701 nan 8.230 nan 0.000 0.458 80 F N -0.373 119.453 119.950 -0.206 0.000 2.703 80 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 80 F C -1.442 174.289 175.800 -0.116 0.000 1.126 80 F CA -0.760 57.130 58.000 -0.184 0.000 0.959 80 F CB 0.822 39.712 39.000 -0.183 0.000 1.297 80 F HN 0.283 nan 8.300 nan 0.000 0.441 81 H N 1.539 119.693 119.070 -1.527 0.000 2.974 81 H HA 0.730 5.286 4.556 -0.000 0.000 0.366 81 H C -0.402 174.077 175.328 -1.415 0.000 1.155 81 H CA -0.733 54.607 56.048 -1.179 0.000 1.186 81 H CB 1.132 30.662 29.762 -0.388 0.000 1.799 81 H HN 0.861 nan 8.280 nan 0.000 0.541 82 G N 0.408 108.789 108.800 -0.699 0.000 2.621 82 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 82 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 82 G C -0.898 174.138 174.900 0.227 0.000 1.236 82 G CA -0.437 44.572 45.100 -0.151 0.000 0.958 82 G HN 0.948 nan 8.290 nan 0.000 0.512 83 E N -0.525 119.805 120.200 0.216 0.000 2.683 83 E HA 0.191 4.541 4.350 -0.000 0.000 0.339 83 E C -1.104 175.590 176.600 0.157 0.000 0.921 83 E CA -0.543 55.992 56.400 0.224 0.000 0.786 83 E CB 0.744 30.581 29.700 0.229 0.000 1.363 83 E HN 0.382 nan 8.360 nan 0.000 0.401 84 L N 3.104 124.412 121.223 0.142 0.000 2.418 84 L HA 0.400 4.739 4.340 -0.000 0.000 0.265 84 L C 0.962 177.891 176.870 0.098 0.000 1.143 84 L CA -0.280 54.632 54.840 0.120 0.000 0.809 84 L CB 1.172 43.313 42.059 0.136 0.000 1.124 84 L HN 0.685 nan 8.230 nan 0.000 0.456 85 T N -1.249 113.361 114.554 0.095 0.000 2.828 85 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 85 T C 1.027 175.782 174.700 0.091 0.000 1.019 85 T CA -0.637 61.519 62.100 0.093 0.000 1.031 85 T CB 1.228 70.163 68.868 0.110 0.000 1.001 85 T HN 0.483 nan 8.240 nan 0.000 0.531 86 R N -0.193 120.359 120.500 0.087 0.000 2.105 86 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 86 R C 2.223 178.585 176.300 0.103 0.000 1.135 86 R CA 1.812 57.959 56.100 0.078 0.000 0.967 86 R CB -1.400 28.938 30.300 0.064 0.000 0.861 86 R HN 0.947 nan 8.270 nan 0.000 0.442 87 H N 0.210 119.294 119.070 0.024 0.000 2.353 87 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 87 H C 1.440 176.779 175.328 0.019 0.000 1.090 87 H CA 2.227 58.285 56.048 0.017 0.000 1.327 87 H CB 0.124 29.893 29.762 0.013 0.000 1.383 87 H HN 0.387 nan 8.280 nan 0.000 0.508 88 E N -0.406 119.770 120.200 -0.041 0.000 2.072 88 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 88 E C 2.441 179.011 176.600 -0.050 0.000 0.982 88 E CA 1.280 57.625 56.400 -0.091 0.000 0.803 88 E CB -0.026 29.683 29.700 0.015 0.000 0.755 88 E HN 0.623 nan 8.360 nan 0.000 0.453 89 S N 1.262 116.983 115.700 0.036 0.000 2.382 89 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 89 S C 1.963 176.570 174.600 0.012 0.000 1.027 89 S CA 0.721 58.983 58.200 0.103 0.000 0.991 89 S CB -0.278 63.020 63.200 0.163 0.000 0.823 89 S HN 0.134 nan 8.310 nan 0.000 0.469 90 R N 0.538 121.026 120.500 -0.020 0.000 2.091 90 R HA 0.013 4.352 4.340 -0.000 0.000 0.238 90 R C 2.212 178.446 176.300 -0.110 0.000 1.136 90 R CA 1.598 57.672 56.100 -0.043 0.000 0.959 90 R CB -0.552 29.735 30.300 -0.021 0.000 0.856 90 R HN 0.383 nan 8.270 nan 0.000 0.437 91 I N 0.361 120.824 120.570 -0.178 0.000 2.113 91 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 91 I C 2.437 178.430 176.117 -0.206 0.000 1.070 91 I CA 1.355 62.535 61.300 -0.200 0.000 1.332 91 I CB -1.115 36.734 38.000 -0.251 0.000 1.044 91 I HN -0.029 nan 8.210 nan 0.000 0.402 92 V N 1.424 121.200 119.914 -0.229 0.000 2.252 92 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 92 V C 2.535 178.332 176.094 -0.494 0.000 1.056 92 V CA 1.924 64.010 62.300 -0.357 0.000 1.022 92 V CB -0.537 31.038 31.823 -0.413 0.000 0.641 92 V HN 0.294 nan 8.190 nan 0.000 0.445 93 I N 0.709 121.021 120.570 -0.430 0.000 2.286 93 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 93 I C 2.590 178.539 176.117 -0.280 0.000 1.115 93 I CA 1.614 62.673 61.300 -0.401 0.000 1.392 93 I CB -0.911 37.017 38.000 -0.121 0.000 1.065 93 I HN 0.418 nan 8.210 nan 0.000 0.418 94 G N 0.356 109.039 108.800 -0.195 0.000 2.440 94 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 94 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 94 G C 1.529 176.326 174.900 -0.171 0.000 1.154 94 G CA 1.031 46.048 45.100 -0.139 0.000 0.767 94 G HN 0.335 nan 8.290 nan 0.000 0.552 95 E N 0.521 120.586 120.200 -0.225 0.000 2.047 95 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 95 E C 2.556 178.993 176.600 -0.272 0.000 0.987 95 E CA 0.699 56.966 56.400 -0.222 0.000 0.799 95 E CB -0.480 29.082 29.700 -0.230 0.000 0.752 95 E HN 0.429 nan 8.360 nan 0.000 0.449 96 L N -0.202 120.764 121.223 -0.428 0.000 2.046 96 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 96 L C 2.116 178.784 176.870 -0.336 0.000 1.077 96 L CA 0.552 55.059 54.840 -0.555 0.000 0.747 96 L CB -0.458 40.892 42.059 -1.182 0.000 0.896 96 L HN 0.211 nan 8.230 nan 0.000 0.432 97 L N -0.107 120.977 121.223 -0.232 0.000 2.549 97 L HA -0.173 4.167 4.340 -0.000 0.000 0.230 97 L C 2.176 179.019 176.870 -0.045 0.000 1.162 97 L CA 1.540 56.351 54.840 -0.049 0.000 0.834 97 L CB -0.815 41.243 42.059 -0.001 0.000 0.947 97 L HN 0.164 nan 8.230 nan 0.000 0.452 98 K N -1.172 119.175 120.400 -0.088 0.000 2.365 98 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 98 K C 0.322 176.888 176.600 -0.057 0.000 1.042 98 K CA 0.250 56.498 56.287 -0.065 0.000 0.987 98 K CB 0.139 32.593 32.500 -0.077 0.000 0.779 98 K HN 0.082 nan 8.250 nan 0.000 0.484 99 D N 0.951 121.309 120.400 -0.069 0.000 2.427 99 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 99 D C 0.593 176.872 176.300 -0.035 0.000 1.076 99 D CA -0.364 53.601 54.000 -0.058 0.000 0.849 99 D CB 1.069 41.820 40.800 -0.082 0.000 1.052 99 D HN 0.065 nan 8.370 nan 0.000 0.515 100 K N 2.815 123.199 120.400 -0.027 0.000 2.147 100 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 100 K C 1.454 178.034 176.600 -0.034 0.000 1.049 100 K CA 1.203 57.478 56.287 -0.020 0.000 0.936 100 K CB -0.178 32.311 32.500 -0.017 0.000 0.722 100 K HN 0.466 nan 8.250 nan 0.000 0.446 101 Q N 0.490 120.263 119.800 -0.044 0.000 2.488 101 Q HA 0.009 4.349 4.340 -0.000 0.000 0.211 101 Q C -0.042 175.907 176.000 -0.085 0.000 0.967 101 Q CA 0.122 55.889 55.803 -0.059 0.000 0.926 101 Q CB -0.055 28.650 28.738 -0.055 0.000 0.992 101 Q HN 0.148 nan 8.270 nan 0.000 0.506 102 L N 2.001 123.182 121.223 -0.070 0.000 2.395 102 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 102 L C -0.535 176.257 176.870 -0.129 0.000 1.133 102 L CA 0.142 54.938 54.840 -0.073 0.000 0.812 102 L CB 1.295 43.352 42.059 -0.004 0.000 1.125 102 L HN 0.155 nan 8.230 nan 0.000 0.452 103 N N 2.940 121.472 118.700 -0.280 0.000 2.480 103 N HA 0.513 5.253 4.740 -0.000 0.000 0.289 103 N C -1.215 174.009 175.510 -0.476 0.000 1.073 103 N CA -0.265 52.350 53.050 -0.725 0.000 0.885 103 N CB 1.865 39.419 38.487 -1.556 0.000 1.421 103 N HN 0.412 nan 8.380 nan 0.000 0.503 104 F N -0.542 119.317 119.950 -0.151 0.000 2.664 104 F HA 0.839 5.366 4.527 -0.000 0.000 0.317 104 F C -1.362 174.679 175.800 0.401 0.000 1.108 104 F CA -0.931 57.165 58.000 0.159 0.000 0.957 104 F CB 1.023 40.003 39.000 -0.034 0.000 1.365 104 F HN 0.017 nan 8.300 nan 0.000 0.475 105 V N 1.389 121.613 119.914 0.518 0.000 2.789 105 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 105 V C -0.548 175.808 176.094 0.437 0.000 1.073 105 V CA -0.723 61.778 62.300 0.335 0.000 0.921 105 V CB 1.728 33.560 31.823 0.016 0.000 1.009 105 V HN 1.197 nan 8.190 nan 0.000 0.426 106 A N 3.292 126.354 122.820 0.402 0.000 2.274 106 A HA 0.607 4.927 4.320 -0.000 0.000 0.309 106 A C -0.294 177.251 177.584 -0.064 0.000 1.226 106 A CA -0.292 51.841 52.037 0.161 0.000 0.853 106 A CB 0.355 19.617 19.000 0.437 0.000 1.146 106 A HN 0.879 nan 8.150 nan 0.000 0.518 107 C N 2.766 121.877 119.300 -0.316 0.000 2.273 107 C HA 0.757 5.217 4.460 -0.000 0.000 0.328 107 C C 1.109 175.822 174.990 -0.462 0.000 1.275 107 C CA -0.344 58.549 59.018 -0.208 0.000 1.704 107 C CB 0.102 27.880 27.740 0.064 0.000 2.326 107 C HN 1.022 nan 8.230 nan 0.000 0.517 108 G N 1.444 110.025 108.800 -0.364 0.000 2.644 108 G HA2 0.519 4.479 3.960 -0.000 0.000 0.307 108 G HA3 0.519 4.479 3.960 -0.000 0.000 0.307 108 G C 0.545 175.116 174.900 -0.550 0.000 1.250 108 G CA -0.605 44.160 45.100 -0.559 0.000 0.996 108 G HN 0.710 nan 8.290 nan 0.000 0.489 109 L N -0.634 120.329 121.223 -0.434 0.000 2.017 109 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 109 L C 2.791 179.747 176.870 0.143 0.000 1.073 109 L CA 1.965 56.790 54.840 -0.025 0.000 0.745 109 L CB -0.076 41.903 42.059 -0.134 0.000 0.894 109 L HN 0.781 nan 8.230 nan 0.000 0.432 110 Q N -1.486 118.359 119.800 0.074 0.000 2.302 110 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 110 Q C 0.389 176.387 176.000 -0.004 0.000 0.936 110 Q CA 0.499 56.354 55.803 0.086 0.000 0.886 110 Q CB 0.603 29.370 28.738 0.049 0.000 0.986 110 Q HN 0.354 nan 8.270 nan 0.000 0.487 111 S N -2.118 113.534 115.700 -0.080 0.000 2.627 111 S HA 0.657 5.127 4.470 -0.000 0.000 0.268 111 S C -1.777 172.489 174.600 -0.558 0.000 1.130 111 S CA -0.378 57.640 58.200 -0.304 0.000 0.819 111 S CB 0.955 63.873 63.200 -0.470 0.000 1.100 111 S HN 0.288 nan 8.310 nan 0.000 0.465 112 A N 0.929 123.437 122.820 -0.519 0.000 2.252 112 A HA 0.894 5.214 4.320 -0.000 0.000 0.305 112 A C -1.617 175.441 177.584 -0.875 0.000 1.097 112 A CA -0.296 51.428 52.037 -0.522 0.000 0.849 112 A CB 0.324 19.075 19.000 -0.415 0.000 1.142 112 A HN 0.791 nan 8.150 nan 0.000 0.499 113 Y N -1.937 118.315 120.300 -0.081 0.000 2.562 113 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 113 Y C -0.243 175.659 175.900 0.002 0.000 1.045 113 Y CA -0.753 57.319 58.100 -0.046 0.000 1.028 113 Y CB 2.253 40.699 38.460 -0.024 0.000 1.297 113 Y HN 0.636 nan 8.280 nan 0.000 0.463 114 V N 0.871 120.817 119.914 0.053 0.000 3.120 114 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 114 V C -0.735 175.179 176.094 -0.300 0.000 1.238 114 V CA -0.692 61.597 62.300 -0.018 0.000 1.008 114 V CB 2.337 34.181 31.823 0.035 0.000 1.064 114 V HN 0.848 nan 8.190 nan 0.000 0.434 115 S N 2.438 117.866 115.700 -0.454 0.000 2.560 115 S HA 0.129 4.599 4.470 -0.000 0.000 0.284 115 S C 1.197 175.704 174.600 -0.156 0.000 1.327 115 S CA 0.690 58.639 58.200 -0.418 0.000 1.055 115 S CB 0.818 63.867 63.200 -0.251 0.000 0.868 115 S HN 0.987 nan 8.310 nan 0.000 0.506 116 E N 3.186 123.306 120.200 -0.133 0.000 2.409 116 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 116 E C 0.522 177.102 176.600 -0.033 0.000 1.024 116 E CA 0.678 57.039 56.400 -0.066 0.000 0.861 116 E CB -0.230 29.434 29.700 -0.060 0.000 0.788 116 E HN 0.595 nan 8.360 nan 0.000 0.521 117 N N 1.026 119.705 118.700 -0.035 0.000 2.280 117 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 117 N C 0.070 175.590 175.510 0.016 0.000 1.109 117 N CA 0.462 53.508 53.050 -0.007 0.000 0.855 117 N CB 0.641 39.123 38.487 -0.008 0.000 0.974 117 N HN 0.191 nan 8.380 nan 0.000 0.482 118 A N 2.255 125.097 122.820 0.036 0.000 2.483 118 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 118 A C -2.002 175.651 177.584 0.115 0.000 1.070 118 A CA -0.706 51.386 52.037 0.091 0.000 0.770 118 A CB -0.345 18.790 19.000 0.225 0.000 1.008 118 A HN -0.016 nan 8.150 nan 0.000 0.497 119 P HA 0.021 nan 4.420 nan 0.000 0.266 119 P C 0.695 178.088 177.300 0.155 0.000 1.193 119 P CA 0.050 63.216 63.100 0.109 0.000 0.770 119 P CB 0.529 32.286 31.700 0.094 0.000 0.836 120 E N 2.337 122.598 120.200 0.102 0.000 2.077 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 120 E C 1.842 178.502 176.600 0.101 0.000 0.989 120 E CA 1.371 57.821 56.400 0.084 0.000 0.800 120 E CB -0.324 29.408 29.700 0.053 0.000 0.746 120 E HN 0.512 nan 8.360 nan 0.000 0.452 121 A N 0.651 123.543 122.820 0.119 0.000 1.908 121 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 121 A C 1.995 179.689 177.584 0.183 0.000 1.181 121 A CA 1.474 53.590 52.037 0.132 0.000 0.627 121 A CB -0.898 18.181 19.000 0.130 0.000 0.818 121 A HN 0.525 nan 8.150 nan 0.000 0.445 122 F N 0.833 120.824 119.950 0.068 0.000 2.102 122 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 122 F C 2.207 178.065 175.800 0.097 0.000 1.105 122 F CA 1.899 59.945 58.000 0.077 0.000 1.239 122 F CB -0.591 38.431 39.000 0.036 0.000 0.991 122 F HN 0.019 nan 8.300 nan 0.000 0.474 123 V N 0.880 120.751 119.914 -0.072 0.000 2.287 123 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 123 V C 2.826 178.854 176.094 -0.109 0.000 1.053 123 V CA 1.961 64.152 62.300 -0.181 0.000 1.027 123 V CB -1.691 30.116 31.823 -0.026 0.000 0.646 123 V HN 0.518 nan 8.190 nan 0.000 0.447 124 A N -0.195 122.615 122.820 -0.017 0.000 1.908 124 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 124 A C 2.167 179.777 177.584 0.044 0.000 1.181 124 A CA 2.141 54.187 52.037 0.015 0.000 0.627 124 A CB -0.616 18.406 19.000 0.037 0.000 0.818 124 A HN 0.467 nan 8.150 nan 0.000 0.445 125 L N -0.967 120.297 121.223 0.067 0.000 2.046 125 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 125 L C 2.184 179.191 176.870 0.229 0.000 1.077 125 L CA 2.054 56.996 54.840 0.170 0.000 0.747 125 L CB -0.505 41.705 42.059 0.253 0.000 0.896 125 L HN 0.307 nan 8.230 nan 0.000 0.432 126 M N -0.801 118.830 119.600 0.052 0.000 2.349 126 M HA 0.054 4.534 4.480 -0.000 0.000 0.266 126 M C 2.343 178.822 176.300 0.298 0.000 1.076 126 M CA 1.263 56.676 55.300 0.188 0.000 1.126 126 M CB -1.658 30.839 32.600 -0.171 0.000 1.392 126 M HN 0.416 nan 8.290 nan 0.000 0.440 127 A N 0.504 123.409 122.820 0.141 0.000 2.019 127 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 127 A C 2.246 179.935 177.584 0.176 0.000 1.164 127 A CA 1.394 53.512 52.037 0.136 0.000 0.644 127 A CB -0.527 18.492 19.000 0.031 0.000 0.805 127 A HN 0.473 nan 8.150 nan 0.000 0.449 128 K N -1.441 119.039 120.400 0.134 0.000 2.283 128 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 128 K C 1.323 177.864 176.600 -0.098 0.000 1.048 128 K CA 1.514 57.817 56.287 0.027 0.000 0.948 128 K CB -0.159 32.291 32.500 -0.082 0.000 0.742 128 K HN 0.729 nan 8.250 nan 0.000 0.458 129 H N -2.364 116.766 119.070 0.101 0.000 2.654 129 H HA 0.120 4.676 4.556 -0.000 0.000 0.264 129 H C -0.597 174.425 175.328 -0.510 0.000 0.954 129 H CA 0.250 56.193 56.048 -0.174 0.000 1.199 129 H CB 0.543 30.182 29.762 -0.205 0.000 1.446 129 H HN -0.003 nan 8.280 nan 0.000 0.516 130 Y N 0.005 120.449 120.300 0.239 0.000 2.488 130 Y HA 0.219 4.769 4.550 -0.000 0.000 0.330 130 Y C 0.401 176.425 175.900 0.207 0.000 1.013 130 Y CA -0.685 57.523 58.100 0.180 0.000 1.304 130 Y CB 0.396 38.930 38.460 0.124 0.000 1.098 130 Y HN 0.277 nan 8.280 nan 0.000 0.498 131 H N 1.180 120.312 119.070 0.104 0.000 2.521 131 H HA 0.070 4.625 4.556 -0.000 0.000 0.286 131 H C 0.383 175.719 175.328 0.013 0.000 1.034 131 H CA 0.578 56.647 56.048 0.035 0.000 1.278 131 H CB 0.545 30.304 29.762 -0.006 0.000 1.386 131 H HN 0.324 nan 8.280 nan 0.000 0.567 132 R N 1.342 121.939 120.500 0.162 0.000 2.287 132 R HA 0.250 4.590 4.340 -0.000 0.000 0.316 132 R C -1.582 174.696 176.300 -0.037 0.000 1.050 132 R CA -0.516 55.581 56.100 -0.006 0.000 0.983 132 R CB 0.985 31.216 30.300 -0.116 0.000 1.140 132 R HN -0.020 nan 8.270 nan 0.000 0.528 133 L N 2.958 124.141 121.223 -0.067 0.000 2.457 133 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 133 L C -1.169 175.623 176.870 -0.130 0.000 0.979 133 L CA -0.396 54.375 54.840 -0.114 0.000 0.857 133 L CB 1.368 43.411 42.059 -0.026 0.000 1.213 133 L HN 0.301 nan 8.230 nan 0.000 0.418 134 K N 6.143 126.429 120.400 -0.190 0.000 2.206 134 K HA 0.690 5.010 4.320 -0.000 0.000 0.264 134 K C -2.609 173.985 176.600 -0.011 0.000 0.967 134 K CA -1.868 54.370 56.287 -0.081 0.000 0.844 134 K CB 1.655 34.130 32.500 -0.042 0.000 1.099 134 K HN 0.301 nan 8.250 nan 0.000 0.441 135 P HA 0.045 nan 4.420 nan 0.000 0.279 135 P C -1.185 176.091 177.300 -0.039 0.000 1.239 135 P CA -0.603 62.472 63.100 -0.042 0.000 0.789 135 P CB 1.082 32.755 31.700 -0.044 0.000 0.933 136 V N 0.365 120.213 119.914 -0.110 0.000 3.001 136 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 136 V C 0.902 176.893 176.094 -0.171 0.000 1.099 136 V CA -0.700 61.524 62.300 -0.125 0.000 0.989 136 V CB 2.429 34.160 31.823 -0.153 0.000 1.040 136 V HN 0.316 nan 8.190 nan 0.000 0.434 137 K N 0.357 120.685 120.400 -0.121 0.000 2.116 137 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 137 K C -0.092 176.440 176.600 -0.115 0.000 1.052 137 K CA 1.572 57.799 56.287 -0.100 0.000 0.952 137 K CB 0.103 32.567 32.500 -0.059 0.000 0.729 137 K HN 0.908 nan 8.250 nan 0.000 0.446 138 D N -1.557 118.772 120.400 -0.118 0.000 2.936 138 D HA 0.110 4.750 4.640 -0.000 0.000 0.238 138 D C 0.131 176.400 176.300 -0.052 0.000 1.248 138 D CA -0.573 53.389 54.000 -0.063 0.000 0.903 138 D CB 0.783 41.580 40.800 -0.006 0.000 1.544 138 D HN -0.090 nan 8.370 nan 0.000 0.543 139 Y N 1.409 121.727 120.300 0.030 0.000 2.207 139 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 139 Y C 2.151 178.077 175.900 0.043 0.000 1.156 139 Y CA 0.961 59.101 58.100 0.067 0.000 1.182 139 Y CB 0.145 38.721 38.460 0.193 0.000 0.979 139 Y HN 0.457 nan 8.280 nan 0.000 0.521 140 Q N 0.346 120.264 119.800 0.195 0.000 2.437 140 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 140 Q C 0.150 176.174 176.000 0.040 0.000 0.972 140 Q CA 1.074 56.940 55.803 0.105 0.000 0.903 140 Q CB -0.057 28.729 28.738 0.080 0.000 0.967 140 Q HN 0.603 nan 8.270 nan 0.000 0.486 141 E N 0.405 120.608 120.200 0.005 0.000 3.582 141 E HA 0.268 4.618 4.350 -0.000 0.000 0.217 141 E C -0.755 175.784 176.600 -0.102 0.000 1.092 141 E CA -0.183 56.194 56.400 -0.038 0.000 1.365 141 E CB 0.473 30.154 29.700 -0.031 0.000 1.278 141 E HN 0.150 nan 8.360 nan 0.000 0.439 142 I N 1.407 121.887 120.570 -0.150 0.000 2.312 142 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 142 I C 0.219 176.190 176.117 -0.243 0.000 1.031 142 I CA -0.496 60.608 61.300 -0.326 0.000 1.293 142 I CB 0.809 38.487 38.000 -0.537 0.000 1.403 142 I HN 0.068 nan 8.210 nan 0.000 0.484 143 D N 6.348 126.624 120.400 -0.206 0.000 2.517 143 D HA 0.209 4.849 4.640 -0.000 0.000 0.220 143 D C -0.770 175.466 176.300 -0.107 0.000 1.158 143 D CA 0.342 54.272 54.000 -0.116 0.000 0.992 143 D CB 0.124 40.882 40.800 -0.070 0.000 1.058 143 D HN 0.476 nan 8.370 nan 0.000 0.516 144 D N 0.929 121.258 120.400 -0.118 0.000 2.807 144 D HA 0.103 4.743 4.640 -0.000 0.000 0.279 144 D C -1.324 174.915 176.300 -0.101 0.000 1.247 144 D CA -0.605 53.347 54.000 -0.079 0.000 0.749 144 D CB 1.182 41.974 40.800 -0.013 0.000 1.264 144 D HN -0.039 nan 8.370 nan 0.000 0.421 145 V N 1.941 121.785 119.914 -0.116 0.000 2.555 145 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 145 V C 0.226 176.161 176.094 -0.266 0.000 1.044 145 V CA -0.163 62.053 62.300 -0.140 0.000 1.026 145 V CB 0.694 32.418 31.823 -0.165 0.000 0.981 145 V HN 0.344 nan 8.190 nan 0.000 0.480 146 L N 5.663 126.753 121.223 -0.220 0.000 2.334 146 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 146 L C 0.043 176.773 176.870 -0.233 0.000 1.014 146 L CA -0.390 54.239 54.840 -0.352 0.000 0.815 146 L CB 1.608 43.541 42.059 -0.210 0.000 1.268 146 L HN 0.823 nan 8.230 nan 0.000 0.428 147 F N -0.214 119.681 119.950 -0.091 0.000 2.960 147 F HA 0.532 5.059 4.527 -0.000 0.000 0.345 147 F C -0.264 175.511 175.800 -0.041 0.000 1.147 147 F CA -0.904 57.078 58.000 -0.030 0.000 1.099 147 F CB -0.118 38.889 39.000 0.011 0.000 1.219 147 F HN 0.310 nan 8.300 nan 0.000 0.525 148 K N 0.112 120.585 120.400 0.123 0.000 2.685 148 K HA 0.573 4.893 4.320 -0.000 0.000 0.290 148 K C -2.361 174.059 176.600 -0.299 0.000 1.018 148 K CA -0.426 55.931 56.287 0.117 0.000 0.860 148 K CB 1.952 34.656 32.500 0.341 0.000 1.498 148 K HN -0.043 nan 8.250 nan 0.000 0.390 149 F N -0.115 119.942 119.950 0.178 0.000 2.613 149 F HA 0.475 5.002 4.527 -0.000 0.000 0.310 149 F C -0.236 175.668 175.800 0.174 0.000 1.085 149 F CA -0.692 57.398 58.000 0.151 0.000 0.945 149 F CB 2.417 41.449 39.000 0.053 0.000 1.298 149 F HN 0.292 nan 8.300 nan 0.000 0.455 150 S N 2.143 118.074 115.700 0.384 0.000 2.594 150 S HA 0.814 5.284 4.470 -0.000 0.000 0.296 150 S C -1.586 173.190 174.600 0.293 0.000 1.124 150 S CA -0.419 57.979 58.200 0.330 0.000 1.011 150 S CB 0.637 64.062 63.200 0.375 0.000 1.016 150 S HN 0.433 nan 8.310 nan 0.000 0.485 151 L N 4.203 125.525 121.223 0.164 0.000 2.331 151 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 151 L C -0.028 176.738 176.870 -0.173 0.000 1.022 151 L CA -0.458 54.414 54.840 0.053 0.000 0.812 151 L CB 1.598 43.658 42.059 0.002 0.000 1.257 151 L HN 0.709 nan 8.230 nan 0.000 0.435 152 N N 2.638 121.200 118.700 -0.229 0.000 2.352 152 N HA 0.849 5.589 4.740 -0.000 0.000 0.291 152 N C -1.551 173.806 175.510 -0.254 0.000 1.040 152 N CA -0.522 52.293 53.050 -0.393 0.000 0.864 152 N CB 1.378 39.675 38.487 -0.316 0.000 1.440 152 N HN 0.607 nan 8.380 nan 0.000 0.483 153 L N -0.357 120.747 121.223 -0.198 0.000 2.940 153 L HA 0.766 5.106 4.340 -0.000 0.000 0.270 153 L C -2.789 174.000 176.870 -0.134 0.000 1.030 153 L CA -2.110 52.644 54.840 -0.144 0.000 0.928 153 L CB 1.405 43.391 42.059 -0.121 0.000 1.506 153 L HN 0.261 nan 8.230 nan 0.000 0.405 154 P HA 0.009 nan 4.420 nan 0.000 0.260 154 P C 0.065 177.266 177.300 -0.165 0.000 1.185 154 P CA 0.228 63.265 63.100 -0.105 0.000 0.763 154 P CB 0.357 32.026 31.700 -0.052 0.000 0.776 155 D N 4.092 124.302 120.400 -0.317 0.000 2.190 155 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 155 D C 1.270 177.475 176.300 -0.158 0.000 0.992 155 D CA 1.172 54.937 54.000 -0.393 0.000 0.854 155 D CB 0.262 40.492 40.800 -0.950 0.000 0.936 155 D HN 0.519 nan 8.370 nan 0.000 0.462 156 E N 0.096 120.249 120.200 -0.078 0.000 2.418 156 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 156 E C 1.422 178.006 176.600 -0.026 0.000 1.026 156 E CA 0.522 56.910 56.400 -0.021 0.000 0.862 156 E CB -0.222 29.485 29.700 0.011 0.000 0.799 156 E HN 0.412 nan 8.360 nan 0.000 0.518 157 Q N 0.457 120.230 119.800 -0.046 0.000 2.354 157 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 157 Q C 2.424 178.401 176.000 -0.038 0.000 0.933 157 Q CA 0.186 55.965 55.803 -0.040 0.000 0.901 157 Q CB -0.039 28.670 28.738 -0.049 0.000 1.007 157 Q HN 0.383 nan 8.270 nan 0.000 0.495 158 I N 1.724 122.267 120.570 -0.045 0.000 2.118 158 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 158 I C -0.657 175.453 176.117 -0.011 0.000 1.070 158 I CA 1.595 62.877 61.300 -0.030 0.000 1.327 158 I CB -1.548 36.434 38.000 -0.031 0.000 1.034 158 I HN 0.127 nan 8.210 nan 0.000 0.405 159 P HA -0.207 nan 4.420 nan 0.000 0.215 159 P C 1.814 179.110 177.300 -0.006 0.000 1.157 159 P CA 1.325 64.425 63.100 -0.001 0.000 0.874 159 P CB 0.002 31.702 31.700 0.001 0.000 0.790 160 L N -0.880 120.337 121.223 -0.011 0.000 2.109 160 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 160 L C 2.130 178.992 176.870 -0.014 0.000 1.086 160 L CA 1.692 56.524 54.840 -0.013 0.000 0.760 160 L CB -1.053 40.997 42.059 -0.014 0.000 0.910 160 L HN -0.202 nan 8.230 nan 0.000 0.437 161 V N -0.293 119.610 119.914 -0.018 0.000 2.427 161 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 161 V C 2.487 178.575 176.094 -0.009 0.000 1.051 161 V CA 1.935 64.221 62.300 -0.024 0.000 1.048 161 V CB -0.400 31.400 31.823 -0.038 0.000 0.666 161 V HN 0.396 nan 8.190 nan 0.000 0.456 162 I N 0.129 120.701 120.570 0.004 0.000 2.163 162 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 162 I C 2.318 178.467 176.117 0.052 0.000 1.085 162 I CA 1.736 63.054 61.300 0.031 0.000 1.347 162 I CB -0.483 37.538 38.000 0.034 0.000 1.044 162 I HN 0.319 nan 8.210 nan 0.000 0.408 163 D N 1.008 121.420 120.400 0.020 0.000 2.117 163 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 163 D C 2.193 178.517 176.300 0.041 0.000 0.987 163 D CA 1.309 55.316 54.000 0.012 0.000 0.829 163 D CB -0.154 40.634 40.800 -0.019 0.000 0.961 163 D HN 0.354 nan 8.370 nan 0.000 0.460 164 K N 0.158 120.568 120.400 0.017 0.000 2.057 164 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 164 K C 2.326 178.930 176.600 0.007 0.000 1.050 164 K CA 0.511 56.801 56.287 0.006 0.000 0.935 164 K CB -0.092 32.398 32.500 -0.017 0.000 0.715 164 K HN 0.124 nan 8.250 nan 0.000 0.439 165 L N 0.548 121.772 121.223 0.001 0.000 2.141 165 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 165 L C 2.725 179.598 176.870 0.004 0.000 1.094 165 L CA 0.862 55.687 54.840 -0.025 0.000 0.763 165 L CB -0.525 41.505 42.059 -0.049 0.000 0.908 165 L HN 0.387 nan 8.230 nan 0.000 0.437 166 H N -0.053 118.999 119.070 -0.030 0.000 2.353 166 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 166 H C 2.130 177.446 175.328 -0.020 0.000 1.090 166 H CA 1.962 58.000 56.048 -0.017 0.000 1.327 166 H CB 0.273 30.031 29.762 -0.007 0.000 1.383 166 H HN 0.103 nan 8.280 nan 0.000 0.508 167 V N 1.131 121.139 119.914 0.158 0.000 2.283 167 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 167 V C 3.066 179.161 176.094 0.001 0.000 1.039 167 V CA 1.545 63.900 62.300 0.092 0.000 1.016 167 V CB -1.217 30.646 31.823 0.066 0.000 0.650 167 V HN 0.559 nan 8.190 nan 0.000 0.449 168 A N -0.460 122.348 122.820 -0.020 0.000 1.978 168 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 168 A C 1.951 179.488 177.584 -0.078 0.000 1.170 168 A CA 1.609 53.615 52.037 -0.051 0.000 0.636 168 A CB -0.435 18.526 19.000 -0.065 0.000 0.810 168 A HN 0.550 nan 8.150 nan 0.000 0.448 169 L N -0.345 120.820 121.223 -0.097 0.000 2.769 169 L HA 0.153 4.493 4.340 -0.000 0.000 0.240 169 L C -0.005 176.785 176.870 -0.133 0.000 1.163 169 L CA -0.471 54.299 54.840 -0.117 0.000 0.962 169 L CB -0.242 41.741 42.059 -0.127 0.000 1.258 169 L HN 0.205 nan 8.230 nan 0.000 0.513 170 D N 1.143 121.459 120.400 -0.139 0.000 2.531 170 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 170 D C 1.356 177.601 176.300 -0.091 0.000 1.144 170 D CA 1.711 55.618 54.000 -0.155 0.000 0.869 170 D CB 0.732 41.479 40.800 -0.088 0.000 1.160 170 D HN 0.334 nan 8.370 nan 0.000 0.484 171 G N 2.548 111.296 108.800 -0.085 0.000 2.176 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 171 G C 0.697 175.579 174.900 -0.031 0.000 0.979 171 G CA 0.489 45.564 45.100 -0.042 0.000 0.641 171 G HN 0.492 nan 8.290 nan 0.000 0.530 172 I N -1.097 119.445 120.570 -0.047 0.000 3.878 172 I HA 0.550 4.719 4.170 -0.000 0.000 0.273 172 I C 0.914 177.028 176.117 -0.006 0.000 1.165 172 I CA 0.777 62.063 61.300 -0.024 0.000 1.360 172 I CB 0.143 38.115 38.000 -0.046 0.000 1.539 172 I HN 0.186 nan 8.210 nan 0.000 0.447 173 M N 0.255 119.837 119.600 -0.031 0.000 2.520 173 M HA 0.353 4.833 4.480 -0.000 0.000 0.280 173 M C -1.183 175.089 176.300 -0.045 0.000 1.232 173 M CA -0.560 54.742 55.300 0.003 0.000 0.892 173 M CB 3.374 36.006 32.600 0.052 0.000 1.728 173 M HN -0.138 nan 8.290 nan 0.000 0.475 174 K N 2.129 122.526 120.400 -0.005 0.000 2.221 174 K HA 0.668 4.988 4.320 -0.000 0.000 0.258 174 K C -2.786 173.848 176.600 0.056 0.000 0.944 174 K CA -1.581 54.699 56.287 -0.012 0.000 0.823 174 K CB 2.061 34.578 32.500 0.028 0.000 1.113 174 K HN 0.151 nan 8.250 nan 0.000 0.431 175 P HA 0.120 nan 4.420 nan 0.000 0.293 175 P C -1.246 176.121 177.300 0.113 0.000 1.313 175 P CA -0.611 62.543 63.100 0.090 0.000 0.787 175 P CB 1.213 32.961 31.700 0.078 0.000 0.910 176 V N 0.493 120.473 119.914 0.110 0.000 3.040 176 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 176 V C -0.179 175.979 176.094 0.106 0.000 1.115 176 V CA -1.023 61.341 62.300 0.107 0.000 0.998 176 V CB 1.692 33.583 31.823 0.114 0.000 1.042 176 V HN 0.524 nan 8.190 nan 0.000 0.433 177 T N 0.561 115.171 114.554 0.094 0.000 2.832 177 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 177 T C 0.728 175.496 174.700 0.115 0.000 0.968 177 T CA 0.248 62.408 62.100 0.101 0.000 1.107 177 T CB 1.090 70.007 68.868 0.082 0.000 0.916 177 T HN 0.815 nan 8.240 nan 0.000 0.517 178 S N 2.384 118.173 115.700 0.148 0.000 2.517 178 S HA 0.550 5.020 4.470 -0.000 0.000 0.228 178 S C 1.088 175.740 174.600 0.087 0.000 1.060 178 S CA 0.169 58.448 58.200 0.131 0.000 0.937 178 S CB 0.028 63.342 63.200 0.189 0.000 0.840 178 S HN 1.167 nan 8.310 nan 0.000 0.546 179 G N 0.281 109.155 108.800 0.123 0.000 2.619 179 G HA2 0.488 4.448 3.960 -0.000 0.000 0.305 179 G HA3 0.488 4.448 3.960 -0.000 0.000 0.305 179 G C -1.668 173.365 174.900 0.222 0.000 1.330 179 G CA -0.972 44.189 45.100 0.101 0.000 0.789 179 G HN 0.151 nan 8.290 nan 0.000 0.487 180 F N 1.738 121.752 119.950 0.107 0.000 2.590 180 F HA 0.387 4.914 4.527 -0.000 0.000 0.389 180 F C 1.463 177.453 175.800 0.316 0.000 1.049 180 F CA 1.779 59.877 58.000 0.164 0.000 1.199 180 F CB 0.472 39.545 39.000 0.121 0.000 1.058 180 F HN 1.506 nan 8.300 nan 0.000 0.556 181 G N 4.120 112.733 108.800 -0.311 0.000 2.184 181 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 181 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 181 G C -0.212 174.751 174.900 0.105 0.000 0.975 181 G CA 0.102 45.105 45.100 -0.162 0.000 0.642 181 G HN 0.550 nan 8.290 nan 0.000 0.536 182 F N 0.012 119.949 119.950 -0.023 0.000 2.538 182 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 182 F C 0.231 176.055 175.800 0.041 0.000 1.066 182 F CA -1.607 56.418 58.000 0.042 0.000 0.946 182 F CB 1.699 40.736 39.000 0.062 0.000 1.199 182 F HN -0.104 nan 8.300 nan 0.000 0.473 183 I N 1.984 122.674 120.570 0.200 0.000 2.607 183 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 183 I C -1.333 174.893 176.117 0.183 0.000 1.129 183 I CA -0.769 60.620 61.300 0.148 0.000 1.042 183 I CB 1.910 39.950 38.000 0.066 0.000 1.242 183 I HN 0.418 nan 8.210 nan 0.000 0.421 184 D N 5.664 126.174 120.400 0.185 0.000 2.256 184 D HA 0.576 5.216 4.640 -0.000 0.000 0.246 184 D C -0.462 175.944 176.300 0.177 0.000 1.042 184 D CA -0.175 53.951 54.000 0.209 0.000 0.841 184 D CB 2.214 43.141 40.800 0.212 0.000 1.223 184 D HN 0.257 nan 8.370 nan 0.000 0.470 185 L N 3.455 124.806 121.223 0.213 0.000 2.287 185 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 185 L C 0.008 177.013 176.870 0.225 0.000 1.022 185 L CA -0.782 54.173 54.840 0.191 0.000 0.814 185 L CB 0.694 42.872 42.059 0.199 0.000 1.217 185 L HN 0.315 nan 8.230 nan 0.000 0.420 186 I N 0.543 121.213 120.570 0.167 0.000 2.740 186 I HA 0.534 4.704 4.170 -0.000 0.000 0.303 186 I C -0.188 176.003 176.117 0.124 0.000 1.044 186 I CA -0.968 60.426 61.300 0.156 0.000 1.064 186 I CB 2.090 40.168 38.000 0.131 0.000 1.249 186 I HN 0.338 nan 8.210 nan 0.000 0.433 187 I N 3.966 124.610 120.570 0.122 0.000 2.648 187 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 187 I C -1.996 174.153 176.117 0.052 0.000 1.153 187 I CA -1.253 60.104 61.300 0.096 0.000 1.426 187 I CB 0.211 38.279 38.000 0.113 0.000 1.381 187 I HN 0.384 nan 8.210 nan 0.000 0.571 188 P HA -0.001 nan 4.420 nan 0.000 0.262 188 P C 0.776 178.061 177.300 -0.025 0.000 1.182 188 P CA 0.793 63.900 63.100 0.012 0.000 0.761 188 P CB 0.562 32.265 31.700 0.005 0.000 0.795 189 G N 2.629 111.395 108.800 -0.057 0.000 2.284 189 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.247 189 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.247 189 G C 0.119 174.764 174.900 -0.425 0.000 1.012 189 G CA -0.346 44.638 45.100 -0.193 0.000 0.618 189 G HN 0.504 nan 8.290 nan 0.000 0.521 190 L N 2.984 124.074 121.223 -0.221 0.000 2.387 190 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 190 L C 0.973 177.776 176.870 -0.112 0.000 1.197 190 L CA -0.606 54.129 54.840 -0.175 0.000 1.070 190 L CB -0.364 41.691 42.059 -0.006 0.000 1.349 190 L HN 0.587 nan 8.230 nan 0.000 0.422 191 H N -1.007 118.079 119.070 0.026 0.000 2.995 191 H HA 0.466 5.022 4.556 -0.000 0.000 0.305 191 H C 0.451 175.786 175.328 0.012 0.000 1.510 191 H CA -1.182 54.882 56.048 0.027 0.000 1.376 191 H CB 0.548 30.326 29.762 0.027 0.000 1.918 191 H HN -0.079 nan 8.280 nan 0.000 0.709 192 K N -0.299 120.254 120.400 0.255 0.000 2.026 192 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 192 K C 2.205 178.897 176.600 0.154 0.000 1.048 192 K CA 1.430 57.798 56.287 0.135 0.000 0.929 192 K CB -0.377 32.159 32.500 0.060 0.000 0.713 192 K HN 0.581 nan 8.250 nan 0.000 0.439 193 A N 2.397 125.336 122.820 0.198 0.000 1.892 193 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 193 A C 2.050 179.743 177.584 0.182 0.000 1.188 193 A CA 2.031 54.150 52.037 0.138 0.000 0.631 193 A CB -0.898 18.102 19.000 -0.000 0.000 0.822 193 A HN 0.406 nan 8.150 nan 0.000 0.447 194 N N -0.015 118.864 118.700 0.298 0.000 2.069 194 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 194 N C 1.963 177.435 175.510 -0.062 0.000 1.031 194 N CA 1.992 55.036 53.050 -0.011 0.000 0.852 194 N CB -0.559 37.753 38.487 -0.292 0.000 1.018 194 N HN 0.387 nan 8.380 nan 0.000 0.423 195 G N 1.361 110.147 108.800 -0.023 0.000 2.418 195 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 195 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 195 G C 1.831 176.684 174.900 -0.078 0.000 1.158 195 G CA 0.641 45.714 45.100 -0.046 0.000 0.771 195 G HN 0.349 nan 8.290 nan 0.000 0.545 196 I N 0.847 121.392 120.570 -0.042 0.000 2.163 196 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 196 I C 3.009 179.073 176.117 -0.088 0.000 1.081 196 I CA 1.167 62.432 61.300 -0.058 0.000 1.353 196 I CB -0.338 37.657 38.000 -0.007 0.000 1.054 196 I HN 0.078 nan 8.210 nan 0.000 0.407 197 S N 0.195 115.861 115.700 -0.057 0.000 2.402 197 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 197 S C 2.059 176.577 174.600 -0.137 0.000 1.030 197 S CA 1.413 59.572 58.200 -0.069 0.000 1.003 197 S CB -0.428 62.744 63.200 -0.046 0.000 0.813 197 S HN 0.340 nan 8.310 nan 0.000 0.477 198 R N 0.628 121.019 120.500 -0.182 0.000 2.081 198 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 198 R C 2.102 178.205 176.300 -0.328 0.000 1.131 198 R CA 1.149 57.102 56.100 -0.246 0.000 0.960 198 R CB -0.264 29.877 30.300 -0.265 0.000 0.856 198 R HN 0.369 nan 8.270 nan 0.000 0.436 199 L N 0.369 121.341 121.223 -0.419 0.000 2.072 199 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 199 L C 2.372 178.776 176.870 -0.777 0.000 1.079 199 L CA 0.887 55.217 54.840 -0.850 0.000 0.752 199 L CB -0.349 41.105 42.059 -1.008 0.000 0.906 199 L HN 0.246 nan 8.230 nan 0.000 0.436 200 L N 0.044 121.093 121.223 -0.290 0.000 2.012 200 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 200 L C 2.712 179.567 176.870 -0.025 0.000 1.073 200 L CA 1.509 56.347 54.840 -0.003 0.000 0.748 200 L CB -0.606 41.477 42.059 0.040 0.000 0.891 200 L HN 0.292 nan 8.230 nan 0.000 0.431 201 K N 0.175 120.512 120.400 -0.105 0.000 2.147 201 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 201 K C 2.365 178.913 176.600 -0.087 0.000 1.049 201 K CA 1.184 57.422 56.287 -0.081 0.000 0.936 201 K CB 0.014 32.450 32.500 -0.107 0.000 0.722 201 K HN 0.148 nan 8.250 nan 0.000 0.446 202 R N -0.537 119.845 120.500 -0.197 0.000 2.115 202 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 202 R C 1.522 177.826 176.300 0.007 0.000 1.100 202 R CA 1.068 57.064 56.100 -0.173 0.000 0.980 202 R CB 0.030 30.125 30.300 -0.341 0.000 0.875 202 R HN 0.372 nan 8.270 nan 0.000 0.445 203 W N 0.341 121.643 121.300 0.002 0.000 3.003 203 W HA 0.071 4.731 4.660 -0.000 0.000 0.257 203 W C 0.318 176.840 176.519 0.006 0.000 1.308 203 W CA -0.202 57.148 57.345 0.009 0.000 1.529 203 W CB -0.361 29.106 29.460 0.012 0.000 1.115 203 W HN 0.172 nan 8.180 nan 0.000 0.659 204 D N -0.246 120.269 120.400 0.191 0.000 2.835 204 D HA -0.177 4.462 4.640 -0.000 0.000 0.230 204 D C -0.602 175.771 176.300 0.122 0.000 1.130 204 D CA 0.585 54.655 54.000 0.116 0.000 0.738 204 D CB -1.244 39.611 40.800 0.091 0.000 1.090 204 D HN -0.131 nan 8.370 nan 0.000 0.433 205 L N -0.055 121.265 121.223 0.161 0.000 2.298 205 L HA 0.760 5.100 4.340 -0.000 0.000 0.268 205 L C 0.868 177.803 176.870 0.110 0.000 1.010 205 L CA -0.469 54.456 54.840 0.142 0.000 0.812 205 L CB 1.640 43.818 42.059 0.198 0.000 1.331 205 L HN 0.218 nan 8.230 nan 0.000 0.450 206 S N -1.727 114.030 115.700 0.096 0.000 2.595 206 S HA 0.606 5.076 4.470 -0.000 0.000 0.281 206 S C -2.482 172.166 174.600 0.080 0.000 1.117 206 S CA -1.323 56.920 58.200 0.073 0.000 0.873 206 S CB 1.736 64.967 63.200 0.052 0.000 1.108 206 S HN 0.371 nan 8.310 nan 0.000 0.477 207 P HA -0.095 nan 4.420 nan 0.000 0.225 207 P C 1.048 178.384 177.300 0.061 0.000 1.141 207 P CA 1.061 64.197 63.100 0.060 0.000 0.774 207 P CB 0.035 31.754 31.700 0.032 0.000 0.760 208 Q N -1.331 118.505 119.800 0.061 0.000 2.331 208 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 208 Q C 0.740 176.827 176.000 0.146 0.000 0.944 208 Q CA 0.951 56.787 55.803 0.055 0.000 0.892 208 Q CB -0.228 28.537 28.738 0.045 0.000 0.983 208 Q HN 0.456 nan 8.270 nan 0.000 0.482 209 N N 0.291 119.090 118.700 0.164 0.000 2.321 209 N HA 0.117 4.857 4.740 -0.000 0.000 0.242 209 N C -0.648 174.990 175.510 0.213 0.000 1.141 209 N CA 0.079 53.252 53.050 0.205 0.000 0.864 209 N CB 1.656 40.219 38.487 0.126 0.000 1.100 209 N HN -0.091 nan 8.380 nan 0.000 0.510 210 V N 1.144 121.208 119.914 0.249 0.000 2.459 210 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 210 V C 0.170 176.463 176.094 0.333 0.000 1.029 210 V CA -0.796 61.640 62.300 0.228 0.000 0.874 210 V CB 2.543 34.462 31.823 0.161 0.000 0.985 210 V HN -0.180 nan 8.190 nan 0.000 0.438 211 V N 4.061 124.141 119.914 0.276 0.000 2.398 211 V HA 0.822 4.942 4.120 -0.000 0.000 0.286 211 V C 0.328 176.569 176.094 0.246 0.000 1.026 211 V CA -0.250 62.262 62.300 0.354 0.000 0.868 211 V CB 1.559 33.517 31.823 0.225 0.000 0.982 211 V HN 1.030 nan 8.190 nan 0.000 0.443 212 A N 6.619 129.622 122.820 0.305 0.000 2.374 212 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 212 A C -1.098 176.643 177.584 0.261 0.000 1.094 212 A CA -0.564 51.593 52.037 0.200 0.000 0.765 212 A CB 1.281 20.369 19.000 0.148 0.000 1.268 212 A HN 0.579 nan 8.150 nan 0.000 0.438 213 I N 1.462 122.130 120.570 0.163 0.000 2.499 213 I HA 0.687 4.857 4.170 -0.000 0.000 0.288 213 I C 0.401 176.590 176.117 0.120 0.000 1.048 213 I CA -0.213 61.194 61.300 0.179 0.000 1.062 213 I CB 0.993 39.074 38.000 0.134 0.000 1.238 213 I HN 0.861 nan 8.210 nan 0.000 0.426 214 G N 4.390 113.268 108.800 0.130 0.000 2.682 214 G HA2 0.588 4.548 3.960 -0.000 0.000 0.290 214 G HA3 0.588 4.548 3.960 -0.000 0.000 0.290 214 G C -0.506 174.445 174.900 0.085 0.000 1.425 214 G CA -0.300 44.852 45.100 0.086 0.000 0.807 214 G HN 0.589 nan 8.290 nan 0.000 0.482 215 D N -2.357 118.081 120.400 0.063 0.000 2.267 215 D HA 0.098 4.738 4.640 -0.000 0.000 0.297 215 D C 0.961 177.291 176.300 0.049 0.000 1.087 215 D CA 0.879 54.915 54.000 0.059 0.000 0.864 215 D CB 0.563 41.395 40.800 0.054 0.000 1.557 215 D HN 0.605 nan 8.370 nan 0.000 0.523 216 S N -0.925 114.801 115.700 0.044 0.000 2.810 216 S HA 0.573 5.043 4.470 -0.000 0.000 0.315 216 S C 1.506 176.129 174.600 0.038 0.000 1.138 216 S CA -0.077 58.149 58.200 0.043 0.000 0.889 216 S CB 1.182 64.409 63.200 0.046 0.000 1.236 216 S HN 0.021 nan 8.310 nan 0.000 0.548 217 G N 1.830 110.655 108.800 0.041 0.000 2.469 217 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 217 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 217 G C 1.190 176.107 174.900 0.030 0.000 1.136 217 G CA 1.121 46.242 45.100 0.035 0.000 0.759 217 G HN 0.937 nan 8.290 nan 0.000 0.562 218 N N 0.666 119.389 118.700 0.039 0.000 2.609 218 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 218 N C 0.333 175.857 175.510 0.022 0.000 1.157 218 N CA 1.062 54.135 53.050 0.039 0.000 0.918 218 N CB -0.070 38.449 38.487 0.054 0.000 0.978 218 N HN 0.213 nan 8.380 nan 0.000 0.448 219 D N -0.076 120.334 120.400 0.017 0.000 2.433 219 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 219 D C 1.629 177.927 176.300 -0.003 0.000 1.114 219 D CA 0.082 54.089 54.000 0.011 0.000 0.837 219 D CB 0.538 41.354 40.800 0.027 0.000 0.984 219 D HN 0.284 nan 8.370 nan 0.000 0.505 220 A N 2.347 125.161 122.820 -0.011 0.000 1.869 220 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 220 A C 2.078 179.631 177.584 -0.051 0.000 1.203 220 A CA 1.877 53.900 52.037 -0.024 0.000 0.638 220 A CB -0.422 18.563 19.000 -0.024 0.000 0.831 220 A HN 0.235 nan 8.150 nan 0.000 0.450 221 E N -0.132 120.009 120.200 -0.099 0.000 2.106 221 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 221 E C 2.080 178.622 176.600 -0.098 0.000 0.984 221 E CA 1.382 57.694 56.400 -0.146 0.000 0.806 221 E CB -0.776 28.722 29.700 -0.336 0.000 0.750 221 E HN 0.759 nan 8.360 nan 0.000 0.458 222 M N 0.873 120.434 119.600 -0.066 0.000 2.086 222 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 222 M C 2.254 178.558 176.300 0.007 0.000 1.067 222 M CA 1.446 56.735 55.300 -0.018 0.000 1.116 222 M CB -0.045 32.555 32.600 -0.000 0.000 1.348 222 M HN 0.066 nan 8.290 nan 0.000 0.407 223 L N -0.097 121.133 121.223 0.011 0.000 2.093 223 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 223 L C 2.570 179.440 176.870 -0.000 0.000 1.085 223 L CA 1.274 56.131 54.840 0.029 0.000 0.755 223 L CB -0.738 41.340 42.059 0.032 0.000 0.904 223 L HN 0.342 nan 8.230 nan 0.000 0.435 224 K N 0.177 120.563 120.400 -0.023 0.000 2.097 224 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 224 K C 2.225 178.806 176.600 -0.032 0.000 1.049 224 K CA 1.364 57.629 56.287 -0.037 0.000 0.933 224 K CB -0.016 32.456 32.500 -0.047 0.000 0.717 224 K HN 0.199 nan 8.250 nan 0.000 0.442 225 M N 0.257 119.844 119.600 -0.022 0.000 2.236 225 M HA 0.030 4.510 4.480 -0.000 0.000 0.266 225 M C 0.249 176.553 176.300 0.006 0.000 1.070 225 M CA 0.763 56.057 55.300 -0.010 0.000 1.137 225 M CB 0.042 32.639 32.600 -0.005 0.000 1.378 225 M HN 0.044 nan 8.290 nan 0.000 0.426 226 A N 0.784 123.621 122.820 0.028 0.000 2.388 226 A HA 0.168 4.488 4.320 -0.000 0.000 0.257 226 A C 1.073 178.670 177.584 0.021 0.000 1.095 226 A CA -0.396 51.677 52.037 0.060 0.000 0.791 226 A CB 0.350 19.425 19.000 0.125 0.000 1.029 226 A HN 0.616 nan 8.150 nan 0.000 0.489 227 R N 0.937 121.429 120.500 -0.014 0.000 2.062 227 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 227 R C -0.525 175.637 176.300 -0.230 0.000 1.136 227 R CA 1.409 57.389 56.100 -0.200 0.000 0.948 227 R CB -0.212 29.877 30.300 -0.352 0.000 0.845 227 R HN 0.745 nan 8.270 nan 0.000 0.430 228 Y N 1.657 122.095 120.300 0.231 0.000 2.804 228 Y HA 0.209 4.759 4.550 -0.000 0.000 0.330 228 Y C -0.388 175.729 175.900 0.361 0.000 1.092 228 Y CA -0.835 57.468 58.100 0.339 0.000 1.315 228 Y CB 1.013 39.759 38.460 0.476 0.000 1.188 228 Y HN 0.056 nan 8.280 nan 0.000 0.512 229 S N 1.948 117.812 115.700 0.272 0.000 2.442 229 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 229 S C -0.955 173.706 174.600 0.102 0.000 1.131 229 S CA -0.655 57.678 58.200 0.223 0.000 1.092 229 S CB 0.559 63.803 63.200 0.073 0.000 0.998 229 S HN 0.281 nan 8.310 nan 0.000 0.478 230 F N 1.384 121.463 119.950 0.216 0.000 2.482 230 F HA 0.691 5.218 4.527 -0.000 0.000 0.331 230 F C 0.487 176.364 175.800 0.128 0.000 1.115 230 F CA -0.872 57.247 58.000 0.199 0.000 0.955 230 F CB 1.874 40.992 39.000 0.198 0.000 1.136 230 F HN 0.859 nan 8.300 nan 0.000 0.452 231 A N 4.893 127.860 122.820 0.245 0.000 2.290 231 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 231 A C -0.027 177.662 177.584 0.174 0.000 1.202 231 A CA -0.771 51.364 52.037 0.162 0.000 0.837 231 A CB 0.423 19.479 19.000 0.093 0.000 1.139 231 A HN 0.660 nan 8.150 nan 0.000 0.509 232 M N 2.077 121.762 119.600 0.141 0.000 2.250 232 M HA 0.066 4.546 4.480 -0.000 0.000 0.325 232 M C 1.685 178.044 176.300 0.098 0.000 1.084 232 M CA 0.386 55.759 55.300 0.121 0.000 1.161 232 M CB 0.085 32.741 32.600 0.094 0.000 1.481 232 M HN 0.904 nan 8.290 nan 0.000 0.449 233 G N 2.194 111.048 108.800 0.090 0.000 2.499 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.221 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.221 233 G C 0.875 175.805 174.900 0.051 0.000 1.109 233 G CA 0.797 45.935 45.100 0.064 0.000 0.749 233 G HN 0.849 nan 8.290 nan 0.000 0.568 234 N N 0.496 119.229 118.700 0.056 0.000 2.230 234 N HA 0.320 5.060 4.740 -0.000 0.000 0.202 234 N C 0.820 176.357 175.510 0.045 0.000 1.119 234 N CA 0.338 53.416 53.050 0.046 0.000 0.851 234 N CB 0.251 38.767 38.487 0.049 0.000 0.990 234 N HN 0.216 nan 8.380 nan 0.000 0.497 235 A N 0.906 123.758 122.820 0.052 0.000 2.425 235 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 235 A C 0.721 178.330 177.584 0.041 0.000 1.077 235 A CA -0.134 51.932 52.037 0.050 0.000 0.781 235 A CB 0.056 19.092 19.000 0.059 0.000 1.020 235 A HN 0.447 nan 8.150 nan 0.000 0.494 236 A N 0.468 123.311 122.820 0.039 0.000 2.406 236 A HA 0.351 4.671 4.320 -0.000 0.000 0.243 236 A C 1.203 178.804 177.584 0.029 0.000 1.082 236 A CA -0.024 52.034 52.037 0.035 0.000 0.786 236 A CB 0.049 19.072 19.000 0.039 0.000 1.029 236 A HN 0.894 nan 8.150 nan 0.000 0.495 237 E N 1.473 121.688 120.200 0.024 0.000 2.070 237 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 237 E C 1.818 178.425 176.600 0.012 0.000 1.004 237 E CA 1.825 58.236 56.400 0.017 0.000 0.805 237 E CB -0.372 29.336 29.700 0.014 0.000 0.744 237 E HN 0.881 nan 8.360 nan 0.000 0.451 238 N N 0.931 119.639 118.700 0.013 0.000 2.289 238 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 238 N C 1.709 177.223 175.510 0.006 0.000 1.016 238 N CA 0.948 54.002 53.050 0.007 0.000 0.872 238 N CB -0.261 38.232 38.487 0.010 0.000 0.973 238 N HN 0.151 nan 8.380 nan 0.000 0.433 239 I N 1.328 121.907 120.570 0.015 0.000 2.286 239 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 239 I C 2.184 178.309 176.117 0.014 0.000 1.104 239 I CA 0.873 62.183 61.300 0.018 0.000 1.397 239 I CB -0.871 37.148 38.000 0.032 0.000 1.072 239 I HN 0.140 nan 8.210 nan 0.000 0.417 240 K N 0.647 121.057 120.400 0.016 0.000 2.147 240 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 240 K C 2.091 178.683 176.600 -0.014 0.000 1.049 240 K CA 1.092 57.386 56.287 0.011 0.000 0.936 240 K CB -0.121 32.389 32.500 0.017 0.000 0.722 240 K HN 0.444 nan 8.250 nan 0.000 0.446 241 Q N 0.246 120.037 119.800 -0.016 0.000 2.119 241 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 241 Q C 2.022 177.995 176.000 -0.045 0.000 0.972 241 Q CA 0.824 56.609 55.803 -0.030 0.000 0.847 241 Q CB 0.082 28.808 28.738 -0.021 0.000 0.903 241 Q HN 0.250 nan 8.270 nan 0.000 0.433 242 I N 0.667 121.216 120.570 -0.035 0.000 2.286 242 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 242 I C 1.170 177.248 176.117 -0.065 0.000 1.104 242 I CA 0.373 61.647 61.300 -0.044 0.000 1.397 242 I CB -1.212 36.772 38.000 -0.027 0.000 1.072 242 I HN -0.008 nan 8.210 nan 0.000 0.417 243 A N 1.009 123.795 122.820 -0.056 0.000 2.407 243 A HA 0.140 4.460 4.320 -0.000 0.000 0.248 243 A C 1.478 178.944 177.584 -0.195 0.000 1.082 243 A CA -0.181 51.806 52.037 -0.083 0.000 0.785 243 A CB 0.247 19.235 19.000 -0.018 0.000 1.020 243 A HN 0.247 nan 8.150 nan 0.000 0.489 244 R N 0.248 120.543 120.500 -0.342 0.000 2.093 244 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 244 R C -0.440 175.331 176.300 -0.881 0.000 1.101 244 R CA 1.153 56.845 56.100 -0.679 0.000 0.979 244 R CB -0.068 29.625 30.300 -1.013 0.000 0.877 244 R HN 0.803 nan 8.270 nan 0.000 0.441 245 Y N -1.223 118.849 120.300 -0.380 0.000 2.659 245 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 245 Y C -0.093 175.703 175.900 -0.173 0.000 1.064 245 Y CA -1.380 56.479 58.100 -0.401 0.000 1.141 245 Y CB 1.348 39.224 38.460 -0.974 0.000 1.316 245 Y HN -0.135 nan 8.280 nan 0.000 0.509 246 A N 0.061 123.013 122.820 0.221 0.000 2.479 246 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 246 A C -0.830 176.984 177.584 0.382 0.000 1.121 246 A CA -0.533 51.664 52.037 0.265 0.000 0.743 246 A CB 2.005 21.100 19.000 0.159 0.000 1.323 246 A HN 0.649 nan 8.150 nan 0.000 0.415 247 T N -0.557 114.174 114.554 0.295 0.000 2.754 247 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 247 T C -1.165 173.619 174.700 0.141 0.000 1.205 247 T CA -0.383 61.856 62.100 0.233 0.000 1.009 247 T CB 0.793 69.795 68.868 0.222 0.000 1.368 247 T HN 0.723 nan 8.240 nan 0.000 0.509 248 D N 1.814 122.276 120.400 0.103 0.000 2.354 248 D HA 0.220 4.860 4.640 -0.000 0.000 0.238 248 D C 0.566 176.916 176.300 0.082 0.000 1.250 248 D CA -0.151 53.888 54.000 0.066 0.000 0.911 248 D CB 0.369 41.210 40.800 0.069 0.000 1.163 248 D HN 0.609 nan 8.370 nan 0.000 0.456 249 D N 0.323 120.769 120.400 0.076 0.000 2.384 249 D HA -0.092 4.548 4.640 -0.000 0.000 0.244 249 D C 0.804 177.179 176.300 0.126 0.000 1.251 249 D CA -0.503 53.560 54.000 0.104 0.000 0.961 249 D CB 0.518 41.385 40.800 0.112 0.000 1.116 249 D HN 0.468 nan 8.370 nan 0.000 0.484 250 N N 0.468 119.221 118.700 0.088 0.000 2.520 250 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 250 N C 0.423 175.945 175.510 0.020 0.000 1.068 250 N CA 0.555 53.630 53.050 0.043 0.000 0.911 250 N CB -0.487 38.014 38.487 0.023 0.000 0.961 250 N HN 0.327 nan 8.380 nan 0.000 0.446 251 N N 0.012 118.750 118.700 0.062 0.000 2.336 251 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 251 N C -0.306 175.021 175.510 -0.305 0.000 1.113 251 N CA 0.342 53.340 53.050 -0.086 0.000 0.858 251 N CB -0.009 38.425 38.487 -0.089 0.000 0.970 251 N HN 0.509 nan 8.380 nan 0.000 0.471 252 H N 0.234 119.296 119.070 -0.013 0.000 2.562 252 H HA 0.237 4.793 4.556 -0.000 0.000 0.249 252 H C -0.488 174.830 175.328 -0.017 0.000 1.195 252 H CA -0.437 55.605 56.048 -0.010 0.000 0.938 252 H CB -0.055 29.709 29.762 0.004 0.000 1.891 252 H HN 0.031 nan 8.280 nan 0.000 0.595 253 E N -0.079 120.128 120.200 0.013 0.000 2.360 253 E HA -0.250 4.100 4.350 -0.000 0.000 0.238 253 E C 1.511 178.111 176.600 0.001 0.000 1.186 253 E CA 0.292 56.674 56.400 -0.030 0.000 0.719 253 E CB -1.146 28.538 29.700 -0.026 0.000 1.236 253 E HN 0.826 nan 8.360 nan 0.000 0.386 254 G N 0.969 109.787 108.800 0.030 0.000 2.476 254 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 254 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 254 G C 1.556 176.471 174.900 0.025 0.000 1.164 254 G CA 1.130 46.260 45.100 0.049 0.000 0.768 254 G HN 0.521 nan 8.290 nan 0.000 0.560 255 A N 0.216 123.042 122.820 0.010 0.000 1.968 255 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 255 A C 2.436 180.042 177.584 0.036 0.000 1.169 255 A CA 1.068 53.131 52.037 0.043 0.000 0.638 255 A CB -0.281 18.809 19.000 0.150 0.000 0.812 255 A HN 0.359 nan 8.150 nan 0.000 0.446 256 L N -0.236 120.978 121.223 -0.014 0.000 2.093 256 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 256 L C 2.122 179.004 176.870 0.020 0.000 1.085 256 L CA 1.091 55.947 54.840 0.026 0.000 0.755 256 L CB -0.710 41.347 42.059 -0.004 0.000 0.904 256 L HN 0.383 nan 8.230 nan 0.000 0.435 257 N N -0.103 118.600 118.700 0.006 0.000 2.188 257 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 257 N C 1.913 177.406 175.510 -0.028 0.000 1.018 257 N CA 1.024 54.079 53.050 0.008 0.000 0.858 257 N CB -0.338 38.168 38.487 0.032 0.000 0.989 257 N HN 0.115 nan 8.380 nan 0.000 0.426 258 V N 1.965 121.823 119.914 -0.093 0.000 2.295 258 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 258 V C 2.268 178.243 176.094 -0.198 0.000 1.049 258 V CA 1.193 63.333 62.300 -0.267 0.000 1.024 258 V CB -0.393 31.127 31.823 -0.505 0.000 0.648 258 V HN 0.217 nan 8.190 nan 0.000 0.447 259 I N -0.351 120.161 120.570 -0.098 0.000 2.286 259 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 259 I C 2.617 178.672 176.117 -0.104 0.000 1.115 259 I CA 1.560 62.816 61.300 -0.074 0.000 1.392 259 I CB -0.378 37.664 38.000 0.069 0.000 1.065 259 I HN 0.336 nan 8.210 nan 0.000 0.418 260 Q N 1.239 121.007 119.800 -0.052 0.000 2.084 260 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 260 Q C 2.231 178.203 176.000 -0.047 0.000 0.978 260 Q CA 2.188 57.968 55.803 -0.039 0.000 0.844 260 Q CB -0.335 28.401 28.738 -0.004 0.000 0.898 260 Q HN 0.503 nan 8.270 nan 0.000 0.426 261 A N -0.693 122.116 122.820 -0.017 0.000 1.940 261 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 261 A C 2.248 179.815 177.584 -0.029 0.000 1.176 261 A CA 1.739 53.829 52.037 0.088 0.000 0.631 261 A CB -0.839 18.318 19.000 0.262 0.000 0.814 261 A HN 0.275 nan 8.150 nan 0.000 0.446 262 V N 0.023 119.683 119.914 -0.424 0.000 2.307 262 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 262 V C 2.555 178.431 176.094 -0.363 0.000 1.045 262 V CA 1.881 63.696 62.300 -0.808 0.000 1.024 262 V CB -0.779 30.532 31.823 -0.853 0.000 0.651 262 V HN 0.566 nan 8.190 nan 0.000 0.449 263 L N -0.083 121.003 121.223 -0.228 0.000 2.017 263 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 263 L C 2.127 178.940 176.870 -0.094 0.000 1.073 263 L CA 1.617 56.369 54.840 -0.147 0.000 0.745 263 L CB -0.607 41.385 42.059 -0.111 0.000 0.894 263 L HN 0.362 nan 8.230 nan 0.000 0.432 264 D N -0.487 119.878 120.400 -0.058 0.000 2.349 264 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 264 D C 0.198 176.502 176.300 0.007 0.000 1.016 264 D CA 0.227 54.217 54.000 -0.018 0.000 0.870 264 D CB -0.132 40.670 40.800 0.004 0.000 0.917 264 D HN 0.270 nan 8.370 nan 0.000 0.524 265 N N 0.119 118.826 118.700 0.011 0.000 2.758 265 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 265 N C -0.044 175.533 175.510 0.111 0.000 1.076 265 N CA 0.888 53.978 53.050 0.066 0.000 0.696 265 N CB -1.168 37.338 38.487 0.031 0.000 0.979 265 N HN 0.318 nan 8.380 nan 0.000 0.550 266 T N -3.643 110.999 114.554 0.146 0.000 2.867 266 T HA 0.292 4.642 4.350 -0.000 0.000 0.286 266 T C 0.304 175.097 174.700 0.154 0.000 1.022 266 T CA -0.690 61.496 62.100 0.144 0.000 0.933 266 T CB 0.595 69.544 68.868 0.135 0.000 1.280 266 T HN 0.188 nan 8.240 nan 0.000 0.566 267 Y N 2.634 122.946 120.300 0.020 0.000 2.904 267 Y HA 0.227 4.777 4.550 -0.000 0.000 0.336 267 Y C -1.784 173.977 175.900 -0.232 0.000 1.263 267 Y CA 0.158 58.220 58.100 -0.064 0.000 1.547 267 Y CB -0.344 38.103 38.460 -0.023 0.000 1.272 267 Y HN 0.741 nan 8.280 nan 0.000 0.596 268 P HA -0.234 nan 4.420 nan 0.000 0.535 268 P C -0.398 176.273 177.300 -1.049 0.000 0.430 268 P CA 1.491 63.665 63.100 -1.542 0.000 2.509 268 P CB -1.184 29.231 31.700 -2.141 0.000 1.141 269 F N 0.470 120.246 119.950 -0.289 0.000 2.986 269 F HA 0.391 4.918 4.527 -0.000 0.000 0.297 269 F C 1.114 176.857 175.800 -0.095 0.000 1.210 269 F CA -0.396 57.467 58.000 -0.229 0.000 1.346 269 F CB -0.453 38.375 39.000 -0.287 0.000 1.007 269 F HN -0.011 nan 8.300 nan 0.000 0.512 270 N N 0.000 118.729 118.700 0.048 0.000 1.763 270 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 270 N CA 0.000 53.092 53.050 0.071 0.000 0.885 270 N CB 0.000 38.534 38.487 0.078 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667