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 3bq3_1_A DATA FIRST_RESID 12 DATA SEQUENCE SPEQEAIESF TSLTKCDPKV SRKYLQRNHW NINYALNDYY DKEIGXXXXX DATA SEQUENCE XXXVAHPPVY PKELTQVFEH YINNNLFDID SLVKFIEELG YNLEDLATLC DATA SEQUENCE LAHLLGYKKL EEPLKREDFL STWFXQGCST ISDXQECIKT LDVKLHEDLQ DATA SEQUENCE YFTQIYNYAF NLILDPNRKD IDTDEGIQYW KLFFQPEYPV RXEPDLLEAW DATA SEQUENCE FRFLRDEGKT TISKDTWRXL LLFFKRYPTI QKIISDYDET AAWPFIIDEF DATA SEQUENCE YECLQDQQ 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.603 174.600 0.006 0.000 1.055 12 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 12 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 13 P HA -0.052 nan 4.420 nan 0.000 0.215 13 P C 0.942 178.274 177.300 0.054 0.000 1.153 13 P CA 1.326 64.444 63.100 0.030 0.000 0.853 13 P CB 0.156 31.870 31.700 0.023 0.000 0.788 14 E N -0.688 119.518 120.200 0.009 0.000 2.106 14 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 14 E C 2.201 178.875 176.600 0.123 0.000 0.984 14 E CA 0.928 57.356 56.400 0.046 0.000 0.806 14 E CB -0.655 28.883 29.700 -0.269 0.000 0.750 14 E HN 0.332 nan 8.360 nan 0.000 0.458 15 Q N 0.464 120.299 119.800 0.057 0.000 2.079 15 Q HA -0.178 4.158 4.340 -0.007 0.000 0.200 15 Q C 1.883 177.936 176.000 0.089 0.000 0.974 15 Q CA 1.288 57.135 55.803 0.073 0.000 0.840 15 Q CB 0.083 28.841 28.738 0.034 0.000 0.898 15 Q HN 0.322 nan 8.270 nan 0.000 0.430 16 E N -0.241 120.004 120.200 0.075 0.000 2.085 16 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 16 E C 1.866 178.527 176.600 0.102 0.000 0.994 16 E CA 0.973 57.418 56.400 0.075 0.000 0.801 16 E CB -0.127 29.610 29.700 0.061 0.000 0.743 16 E HN 0.419 nan 8.360 nan 0.000 0.453 17 A N 1.108 124.008 122.820 0.134 0.000 1.902 17 A HA -0.180 4.136 4.320 -0.007 0.000 0.217 17 A C 2.167 179.849 177.584 0.163 0.000 1.181 17 A CA 1.157 53.290 52.037 0.160 0.000 0.623 17 A CB -0.606 18.519 19.000 0.208 0.000 0.818 17 A HN 0.140 nan 8.150 nan 0.000 0.443 18 I N -0.276 120.394 120.570 0.168 0.000 2.163 18 I HA -0.297 3.869 4.170 -0.007 0.000 0.243 18 I C 2.494 178.693 176.117 0.136 0.000 1.085 18 I CA 1.845 63.223 61.300 0.130 0.000 1.347 18 I CB -0.508 37.577 38.000 0.141 0.000 1.044 18 I HN 0.413 nan 8.210 nan 0.000 0.408 19 E N 0.465 120.732 120.200 0.113 0.000 2.077 19 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 19 E C 2.344 178.996 176.600 0.087 0.000 0.989 19 E CA 1.602 58.056 56.400 0.090 0.000 0.800 19 E CB -0.097 29.644 29.700 0.069 0.000 0.746 19 E HN 0.388 nan 8.360 nan 0.000 0.452 20 S N 0.648 116.405 115.700 0.094 0.000 2.356 20 S HA -0.161 4.305 4.470 -0.007 0.000 0.223 20 S C 1.663 176.305 174.600 0.069 0.000 1.032 20 S CA 0.940 59.183 58.200 0.071 0.000 1.005 20 S CB -0.345 62.901 63.200 0.077 0.000 0.867 20 S HN 0.267 nan 8.310 nan 0.000 0.449 21 F N 2.490 122.413 119.950 -0.045 0.000 2.102 21 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 21 F C 2.526 178.245 175.800 -0.134 0.000 1.105 21 F CA 1.602 59.535 58.000 -0.110 0.000 1.239 21 F CB -0.787 38.136 39.000 -0.129 0.000 0.991 21 F HN 0.110 nan 8.300 nan 0.000 0.474 22 T N -0.665 113.996 114.554 0.179 0.000 2.720 22 T HA -0.202 4.144 4.350 -0.007 0.000 0.268 22 T C 2.186 176.884 174.700 -0.004 0.000 1.037 22 T CA 1.701 63.856 62.100 0.091 0.000 1.144 22 T CB -0.504 68.429 68.868 0.108 0.000 0.864 22 T HN 0.235 nan 8.240 nan 0.000 0.444 23 S N 1.115 116.811 115.700 -0.006 0.000 2.355 23 S HA 0.057 4.523 4.470 -0.007 0.000 0.222 23 S C 2.041 176.602 174.600 -0.064 0.000 1.031 23 S CA 0.861 59.048 58.200 -0.022 0.000 0.993 23 S CB -0.418 62.778 63.200 -0.006 0.000 0.859 23 S HN 0.342 nan 8.310 nan 0.000 0.453 24 L N 1.044 122.195 121.223 -0.121 0.000 2.056 24 L HA -0.092 4.244 4.340 -0.007 0.000 0.207 24 L C 2.729 179.491 176.870 -0.180 0.000 1.078 24 L CA 1.574 56.326 54.840 -0.146 0.000 0.749 24 L CB -0.791 41.156 42.059 -0.187 0.000 0.901 24 L HN 0.468 nan 8.230 nan 0.000 0.433 25 T N -4.992 109.357 114.554 -0.342 0.000 3.044 25 T HA 0.066 4.412 4.350 -0.007 0.000 0.250 25 T C 0.897 175.529 174.700 -0.113 0.000 1.081 25 T CA -0.242 61.648 62.100 -0.349 0.000 1.040 25 T CB 0.037 68.323 68.868 -0.970 0.000 0.962 25 T HN 0.176 nan 8.240 nan 0.000 0.506 26 K N 0.851 121.211 120.400 -0.066 0.000 3.071 26 K HA -0.163 4.152 4.320 -0.007 0.000 0.265 26 K C 0.462 177.109 176.600 0.079 0.000 1.060 26 K CA 0.327 56.634 56.287 0.033 0.000 0.767 26 K CB -2.898 29.643 32.500 0.067 0.000 1.241 26 K HN 0.839 nan 8.250 nan 0.000 0.486 27 C N -1.405 117.918 119.300 0.039 0.000 2.325 27 C HA 0.485 4.941 4.460 -0.007 0.000 0.370 27 C C 0.878 175.940 174.990 0.120 0.000 1.217 27 C CA -1.288 57.796 59.018 0.109 0.000 2.254 27 C CB 1.307 29.110 27.740 0.106 0.000 2.282 27 C HN 0.391 nan 8.230 nan 0.000 0.564 28 D N 1.681 122.154 120.400 0.121 0.000 2.455 28 D HA 0.144 4.780 4.640 -0.007 0.000 0.241 28 D C -1.405 174.951 176.300 0.092 0.000 1.138 28 D CA -0.925 53.127 54.000 0.088 0.000 0.877 28 D CB 1.300 42.140 40.800 0.066 0.000 1.187 28 D HN 0.344 nan 8.370 nan 0.000 0.451 29 P HA -0.156 nan 4.420 nan 0.000 0.218 29 P C 1.065 178.386 177.300 0.036 0.000 1.146 29 P CA 1.399 64.538 63.100 0.064 0.000 0.813 29 P CB 0.264 32.000 31.700 0.059 0.000 0.778 30 K N -0.079 120.340 120.400 0.031 0.000 2.097 30 K HA -0.066 4.250 4.320 -0.007 0.000 0.205 30 K C 1.739 178.333 176.600 -0.010 0.000 1.050 30 K CA 1.218 57.509 56.287 0.007 0.000 0.938 30 K CB -1.129 31.375 32.500 0.007 0.000 0.718 30 K HN -0.101 nan 8.250 nan 0.000 0.442 31 V N 0.593 120.532 119.914 0.040 0.000 2.427 31 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 31 V C 2.054 178.169 176.094 0.034 0.000 1.051 31 V CA 1.960 64.312 62.300 0.088 0.000 1.048 31 V CB -0.506 31.456 31.823 0.231 0.000 0.666 31 V HN 0.322 nan 8.190 nan 0.000 0.456 32 S N 0.052 115.740 115.700 -0.020 0.000 2.374 32 S HA -0.250 4.215 4.470 -0.007 0.000 0.227 32 S C 2.074 176.396 174.600 -0.464 0.000 1.037 32 S CA 1.722 59.727 58.200 -0.325 0.000 1.024 32 S CB -0.357 62.819 63.200 -0.040 0.000 0.861 32 S HN 0.572 nan 8.310 nan 0.000 0.456 33 R N 1.212 121.561 120.500 -0.252 0.000 2.096 33 R HA -0.008 4.328 4.340 -0.007 0.000 0.235 33 R C 2.365 178.413 176.300 -0.420 0.000 1.127 33 R CA 1.122 57.040 56.100 -0.304 0.000 0.968 33 R CB -0.240 30.027 30.300 -0.055 0.000 0.861 33 R HN 0.401 nan 8.270 nan 0.000 0.440 34 K N -0.134 120.083 120.400 -0.306 0.000 2.026 34 K HA -0.161 4.155 4.320 -0.007 0.000 0.208 34 K C 1.973 178.289 176.600 -0.474 0.000 1.048 34 K CA 1.538 57.613 56.287 -0.353 0.000 0.929 34 K CB -0.224 32.084 32.500 -0.319 0.000 0.713 34 K HN 0.218 nan 8.250 nan 0.000 0.439 35 Y N 1.245 121.291 120.300 -0.423 0.000 2.242 35 Y HA -0.158 4.388 4.550 -0.007 0.000 0.291 35 Y C 2.153 177.714 175.900 -0.566 0.000 1.137 35 Y CA 0.874 58.716 58.100 -0.430 0.000 1.181 35 Y CB -0.120 38.063 38.460 -0.462 0.000 0.989 35 Y HN -0.030 nan 8.280 nan 0.000 0.527 36 L N -0.456 120.353 121.223 -0.690 0.000 2.056 36 L HA -0.253 4.083 4.340 -0.007 0.000 0.207 36 L C 2.609 178.807 176.870 -1.120 0.000 1.078 36 L CA 1.447 55.746 54.840 -0.902 0.000 0.749 36 L CB -0.525 40.842 42.059 -1.152 0.000 0.901 36 L HN 0.253 nan 8.230 nan 0.000 0.433 37 Q N 0.284 119.432 119.800 -1.087 0.000 2.124 37 Q HA -0.225 4.111 4.340 -0.007 0.000 0.202 37 Q C 2.187 177.998 176.000 -0.314 0.000 0.977 37 Q CA 1.465 56.873 55.803 -0.659 0.000 0.850 37 Q CB 0.078 28.652 28.738 -0.273 0.000 0.901 37 Q HN 0.387 nan 8.270 nan 0.000 0.429 38 R N -0.046 120.281 120.500 -0.288 0.000 2.328 38 R HA 0.019 4.355 4.340 -0.007 0.000 0.207 38 R C 0.320 176.556 176.300 -0.107 0.000 1.056 38 R CA 0.558 56.562 56.100 -0.161 0.000 1.016 38 R CB 0.225 30.426 30.300 -0.165 0.000 0.872 38 R HN 0.215 nan 8.270 nan 0.000 0.471 39 N N -0.032 118.555 118.700 -0.188 0.000 2.466 39 N HA -0.003 4.733 4.740 -0.007 0.000 0.272 39 N C -1.054 174.124 175.510 -0.554 0.000 1.455 39 N CA 0.003 52.915 53.050 -0.231 0.000 0.875 39 N CB 0.632 39.040 38.487 -0.132 0.000 1.372 39 N HN 0.324 nan 8.380 nan 0.000 0.492 40 H N -2.283 116.748 119.070 -0.066 0.000 2.690 40 H HA -0.252 4.300 4.556 -0.007 0.000 0.309 40 H C -0.686 174.773 175.328 0.219 0.000 1.138 40 H CA 1.050 57.149 56.048 0.085 0.000 1.142 40 H CB -2.624 27.160 29.762 0.037 0.000 1.410 40 H HN 0.374 nan 8.280 nan 0.000 0.409 41 W N -2.495 118.725 121.300 -0.133 0.000 4.141 41 W HA -0.261 4.395 4.660 -0.007 0.000 0.336 41 W C 0.242 176.720 176.519 -0.068 0.000 1.258 41 W CA 0.951 58.251 57.345 -0.075 0.000 0.747 41 W CB -1.728 27.722 29.460 -0.017 0.000 2.338 41 W HN 0.791 nan 8.180 nan 0.000 1.410 42 N N 1.745 120.401 118.700 -0.074 0.000 2.457 42 N HA 0.224 4.960 4.740 -0.007 0.000 0.250 42 N C 0.737 176.284 175.510 0.062 0.000 0.982 42 N CA 0.021 53.087 53.050 0.025 0.000 0.941 42 N CB 0.816 39.288 38.487 -0.025 0.000 1.120 42 N HN 0.240 nan 8.380 nan 0.000 0.505 43 I N 4.054 124.687 120.570 0.105 0.000 2.361 43 I HA -0.257 3.909 4.170 -0.007 0.000 0.251 43 I C 1.271 177.473 176.117 0.142 0.000 1.133 43 I CA 1.142 62.527 61.300 0.143 0.000 1.413 43 I CB 0.089 38.181 38.000 0.153 0.000 1.073 43 I HN 0.473 nan 8.210 nan 0.000 0.424 44 N N 0.463 119.218 118.700 0.092 0.000 2.043 44 N HA -0.250 4.486 4.740 -0.007 0.000 0.193 44 N C 1.809 177.327 175.510 0.013 0.000 1.037 44 N CA 1.997 55.057 53.050 0.017 0.000 0.851 44 N CB -0.898 37.539 38.487 -0.084 0.000 1.027 44 N HN 0.473 nan 8.380 nan 0.000 0.422 45 Y N 1.460 121.780 120.300 0.034 0.000 2.224 45 Y HA -0.086 4.460 4.550 -0.007 0.000 0.289 45 Y C 2.526 178.465 175.900 0.066 0.000 1.146 45 Y CA 1.122 59.245 58.100 0.038 0.000 1.182 45 Y CB -0.469 37.981 38.460 -0.017 0.000 0.983 45 Y HN 0.070 nan 8.280 nan 0.000 0.524 46 A N 0.330 123.277 122.820 0.213 0.000 1.865 46 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 46 A C 2.206 180.003 177.584 0.354 0.000 1.191 46 A CA 1.864 54.035 52.037 0.224 0.000 0.623 46 A CB -1.187 17.842 19.000 0.048 0.000 0.826 46 A HN 0.469 nan 8.150 nan 0.000 0.444 47 L N -0.607 120.806 121.223 0.317 0.000 2.012 47 L HA -0.250 4.086 4.340 -0.007 0.000 0.210 47 L C 2.522 179.513 176.870 0.201 0.000 1.073 47 L CA 1.821 56.741 54.840 0.134 0.000 0.748 47 L CB -0.645 41.466 42.059 0.086 0.000 0.891 47 L HN 0.515 nan 8.230 nan 0.000 0.431 48 N N -0.164 118.648 118.700 0.187 0.000 2.084 48 N HA -0.247 4.489 4.740 -0.007 0.000 0.190 48 N C 1.635 177.251 175.510 0.177 0.000 1.030 48 N CA 1.483 54.638 53.050 0.175 0.000 0.849 48 N CB -0.124 38.425 38.487 0.102 0.000 1.012 48 N HN 0.220 nan 8.380 nan 0.000 0.423 49 D N -0.776 119.742 120.400 0.198 0.000 2.116 49 D HA -0.234 4.402 4.640 -0.007 0.000 0.193 49 D C 1.819 178.204 176.300 0.141 0.000 0.998 49 D CA 1.123 55.256 54.000 0.221 0.000 0.836 49 D CB -0.494 40.507 40.800 0.334 0.000 0.951 49 D HN 0.449 nan 8.370 nan 0.000 0.449 50 Y N -0.373 119.779 120.300 -0.248 0.000 2.181 50 Y HA -0.237 4.308 4.550 -0.007 0.000 0.288 50 Y C 2.123 177.765 175.900 -0.430 0.000 1.146 50 Y CA 1.772 59.445 58.100 -0.712 0.000 1.164 50 Y CB -0.553 37.321 38.460 -0.976 0.000 0.982 50 Y HN 0.068 nan 8.280 nan 0.000 0.515 51 Y N -0.272 119.994 120.300 -0.056 0.000 2.243 51 Y HA -0.211 4.335 4.550 -0.007 0.000 0.293 51 Y C 2.623 178.466 175.900 -0.094 0.000 1.124 51 Y CA 1.114 59.153 58.100 -0.100 0.000 1.159 51 Y CB -0.434 38.022 38.460 -0.007 0.000 1.008 51 Y HN 0.126 nan 8.280 nan 0.000 0.527 52 D N 0.659 121.133 120.400 0.122 0.000 2.157 52 D HA -0.222 4.414 4.640 -0.007 0.000 0.191 52 D C 1.773 178.080 176.300 0.012 0.000 1.004 52 D CA 1.539 55.578 54.000 0.065 0.000 0.854 52 D CB 0.106 40.953 40.800 0.079 0.000 0.936 52 D HN 0.268 nan 8.370 nan 0.000 0.446 53 K N 0.334 120.714 120.400 -0.033 0.000 2.057 53 K HA -0.099 4.217 4.320 -0.007 0.000 0.206 53 K C 2.054 178.586 176.600 -0.113 0.000 1.050 53 K CA 0.593 56.846 56.287 -0.057 0.000 0.935 53 K CB -0.209 32.284 32.500 -0.012 0.000 0.715 53 K HN 0.237 nan 8.250 nan 0.000 0.439 54 E N 1.210 121.283 120.200 -0.212 0.000 2.058 54 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 54 E C 1.265 177.837 176.600 -0.046 0.000 0.997 54 E CA 0.500 56.804 56.400 -0.159 0.000 0.801 54 E CB -0.650 28.953 29.700 -0.160 0.000 0.746 54 E HN 0.461 nan 8.360 nan 0.000 0.450 55 I N -0.859 119.704 120.570 -0.011 0.000 2.662 55 I HA 0.338 4.503 4.170 -0.007 0.000 0.285 55 I C 0.619 176.729 176.117 -0.012 0.000 1.161 55 I CA 0.580 61.879 61.300 -0.001 0.000 1.415 55 I CB 0.165 38.170 38.000 0.008 0.000 1.385 55 I HN 0.103 nan 8.210 nan 0.000 0.552 66 A N -0.041 122.656 122.820 -0.206 0.000 2.296 66 A HA 0.781 5.097 4.320 -0.007 0.000 0.276 66 A C 0.007 177.330 177.584 -0.436 0.000 1.356 66 A CA 0.117 52.002 52.037 -0.254 0.000 0.825 66 A CB 0.338 19.282 19.000 -0.092 0.000 1.308 66 A HN 0.568 nan 8.150 nan 0.000 0.515 67 H N -1.111 117.952 119.070 -0.012 0.000 2.731 67 H HA 0.450 5.002 4.556 -0.007 0.000 0.368 67 H C -2.339 172.977 175.328 -0.020 0.000 1.168 67 H CA -1.593 54.444 56.048 -0.018 0.000 1.181 67 H CB 0.507 30.253 29.762 -0.027 0.000 1.743 67 H HN 0.431 nan 8.280 nan 0.000 0.547 68 P HA 0.073 nan 4.420 nan 0.000 0.267 68 P C -2.226 175.093 177.300 0.031 0.000 1.200 68 P CA -0.825 62.306 63.100 0.052 0.000 0.772 68 P CB -0.171 31.553 31.700 0.040 0.000 0.855 69 P HA 0.006 nan 4.420 nan 0.000 0.272 69 P C 0.810 178.056 177.300 -0.089 0.000 1.230 69 P CA -0.214 62.884 63.100 -0.003 0.000 0.788 69 P CB 0.714 32.438 31.700 0.039 0.000 0.949 70 V N 0.759 120.556 119.914 -0.194 0.000 2.287 70 V HA -0.181 3.934 4.120 -0.007 0.000 0.248 70 V C 0.712 176.442 176.094 -0.606 0.000 1.053 70 V CA 1.695 63.702 62.300 -0.489 0.000 1.027 70 V CB -1.014 30.392 31.823 -0.695 0.000 0.646 70 V HN 0.484 nan 8.190 nan 0.000 0.447 71 Y N -0.821 119.423 120.300 -0.093 0.000 2.409 71 Y HA 0.486 5.032 4.550 -0.007 0.000 0.339 71 Y C -2.086 173.849 175.900 0.059 0.000 1.033 71 Y CA -3.045 55.037 58.100 -0.030 0.000 1.094 71 Y CB 0.708 39.174 38.460 0.011 0.000 1.210 71 Y HN 0.058 nan 8.280 nan 0.000 0.456 72 P HA -0.007 nan 4.420 nan 0.000 0.266 72 P C 0.037 177.450 177.300 0.189 0.000 1.193 72 P CA 0.070 63.293 63.100 0.204 0.000 0.770 72 P CB 0.840 32.670 31.700 0.216 0.000 0.836 73 K N 1.812 122.295 120.400 0.138 0.000 2.103 73 K HA -0.210 4.106 4.320 -0.007 0.000 0.207 73 K C 1.590 178.266 176.600 0.126 0.000 1.048 73 K CA 1.703 58.063 56.287 0.122 0.000 0.930 73 K CB -0.175 32.377 32.500 0.087 0.000 0.716 73 K HN 0.472 nan 8.250 nan 0.000 0.444 74 E N 1.256 121.529 120.200 0.121 0.000 2.058 74 E HA -0.219 4.127 4.350 -0.007 0.000 0.194 74 E C 1.896 178.587 176.600 0.152 0.000 0.997 74 E CA 0.991 57.461 56.400 0.116 0.000 0.801 74 E CB -0.320 29.440 29.700 0.100 0.000 0.746 74 E HN 0.099 nan 8.360 nan 0.000 0.450 75 L N 1.012 122.345 121.223 0.183 0.000 2.017 75 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 75 L C 2.269 179.293 176.870 0.257 0.000 1.073 75 L CA 2.467 57.445 54.840 0.229 0.000 0.745 75 L CB -1.056 41.149 42.059 0.244 0.000 0.894 75 L HN 0.362 nan 8.230 nan 0.000 0.432 76 T N -3.756 110.925 114.554 0.211 0.000 2.915 76 T HA -0.198 4.148 4.350 -0.007 0.000 0.269 76 T C 1.789 176.617 174.700 0.214 0.000 1.071 76 T CA 1.309 63.530 62.100 0.201 0.000 1.132 76 T CB -0.437 68.536 68.868 0.175 0.000 0.878 76 T HN 0.478 nan 8.240 nan 0.000 0.479 77 Q N 0.477 120.383 119.800 0.176 0.000 2.119 77 Q HA -0.021 4.315 4.340 -0.007 0.000 0.201 77 Q C 2.565 178.661 176.000 0.161 0.000 0.972 77 Q CA 1.236 57.120 55.803 0.136 0.000 0.847 77 Q CB -0.397 28.394 28.738 0.088 0.000 0.903 77 Q HN 0.439 nan 8.270 nan 0.000 0.433 78 V N 0.534 120.584 119.914 0.227 0.000 2.255 78 V HA -0.270 3.846 4.120 -0.007 0.000 0.247 78 V C 1.885 178.141 176.094 0.271 0.000 1.051 78 V CA 1.948 64.441 62.300 0.322 0.000 1.018 78 V CB -0.626 31.455 31.823 0.430 0.000 0.641 78 V HN 0.343 nan 8.190 nan 0.000 0.445 79 F N 1.250 121.167 119.950 -0.055 0.000 2.069 79 F HA -0.204 4.319 4.527 -0.007 0.000 0.298 79 F C 2.468 178.237 175.800 -0.051 0.000 1.113 79 F CA 2.269 60.040 58.000 -0.382 0.000 1.214 79 F CB -0.376 38.323 39.000 -0.501 0.000 0.978 79 F HN 0.197 nan 8.300 nan 0.000 0.474 80 E N -1.158 119.087 120.200 0.074 0.000 2.160 80 E HA -0.303 4.043 4.350 -0.007 0.000 0.195 80 E C 2.218 178.782 176.600 -0.060 0.000 0.991 80 E CA 1.244 57.645 56.400 0.002 0.000 0.810 80 E CB -0.588 29.184 29.700 0.119 0.000 0.742 80 E HN 0.643 nan 8.360 nan 0.000 0.466 81 H N -0.883 118.083 119.070 -0.175 0.000 2.422 81 H HA -0.166 4.386 4.556 -0.007 0.000 0.298 81 H C 0.989 176.033 175.328 -0.474 0.000 1.098 81 H CA 1.329 57.173 56.048 -0.340 0.000 1.315 81 H CB 0.191 29.682 29.762 -0.452 0.000 1.382 81 H HN 0.276 nan 8.280 nan 0.000 0.523 82 Y N -0.133 120.009 120.300 -0.264 0.000 2.458 82 Y HA 0.198 4.744 4.550 -0.007 0.000 0.254 82 Y C 1.095 176.713 175.900 -0.471 0.000 1.120 82 Y CA -0.471 57.395 58.100 -0.391 0.000 1.282 82 Y CB 0.805 39.096 38.460 -0.281 0.000 1.109 82 Y HN 0.056 nan 8.280 nan 0.000 0.526 83 I N 2.114 122.481 120.570 -0.338 0.000 2.710 83 I HA -0.128 4.038 4.170 -0.007 0.000 0.286 83 I C -0.541 175.442 176.117 -0.224 0.000 1.181 83 I CA 0.822 61.912 61.300 -0.351 0.000 1.430 83 I CB 0.369 38.141 38.000 -0.381 0.000 1.367 83 I HN 0.282 nan 8.210 nan 0.000 0.577 84 N N 5.969 124.555 118.700 -0.190 0.000 2.479 84 N HA 0.219 4.955 4.740 -0.007 0.000 0.261 84 N C -0.347 175.118 175.510 -0.076 0.000 0.979 84 N CA -0.494 52.480 53.050 -0.125 0.000 0.930 84 N CB 0.790 39.202 38.487 -0.125 0.000 1.172 84 N HN 0.635 nan 8.380 nan 0.000 0.499 85 N N 3.196 121.863 118.700 -0.055 0.000 2.758 85 N HA -0.263 4.473 4.740 -0.007 0.000 0.248 85 N C -0.722 174.782 175.510 -0.011 0.000 1.076 85 N CA 0.913 53.946 53.050 -0.028 0.000 0.696 85 N CB -1.020 37.453 38.487 -0.024 0.000 0.979 85 N HN 0.861 nan 8.380 nan 0.000 0.550 86 N N -2.612 116.082 118.700 -0.009 0.000 2.984 86 N HA -0.198 4.538 4.740 -0.007 0.000 0.227 86 N C -1.025 174.517 175.510 0.052 0.000 0.903 86 N CA 1.450 54.517 53.050 0.028 0.000 0.995 86 N CB -0.782 37.728 38.487 0.038 0.000 1.065 86 N HN 0.419 nan 8.380 nan 0.000 0.585 87 L N 0.674 121.906 121.223 0.015 0.000 2.365 87 L HA 0.472 4.808 4.340 -0.007 0.000 0.273 87 L C -0.324 176.550 176.870 0.006 0.000 1.000 87 L CA -0.646 54.223 54.840 0.049 0.000 0.819 87 L CB 1.577 43.655 42.059 0.032 0.000 1.284 87 L HN -0.031 nan 8.230 nan 0.000 0.418 88 F N 4.111 124.029 119.950 -0.054 0.000 2.451 88 F HA 0.186 4.709 4.527 -0.007 0.000 0.356 88 F C 0.286 176.102 175.800 0.027 0.000 1.178 88 F CA -0.684 57.247 58.000 -0.114 0.000 1.210 88 F CB 0.124 39.047 39.000 -0.128 0.000 1.504 88 F HN 0.521 nan 8.300 nan 0.000 0.598 89 D N 3.057 123.385 120.400 -0.121 0.000 2.494 89 D HA 0.115 4.751 4.640 -0.007 0.000 0.259 89 D C 1.505 177.769 176.300 -0.061 0.000 1.109 89 D CA -0.661 53.335 54.000 -0.007 0.000 1.040 89 D CB 0.603 41.392 40.800 -0.019 0.000 1.175 89 D HN 0.450 nan 8.370 nan 0.000 0.584 90 I N -0.016 120.560 120.570 0.009 0.000 2.300 90 I HA -0.309 3.857 4.170 -0.007 0.000 0.252 90 I C 0.912 176.990 176.117 -0.065 0.000 1.119 90 I CA 1.653 62.952 61.300 -0.002 0.000 1.384 90 I CB 0.039 38.038 38.000 -0.000 0.000 1.062 90 I HN 0.283 nan 8.210 nan 0.000 0.426 91 D N 0.060 120.401 120.400 -0.099 0.000 2.117 91 D HA -0.134 4.502 4.640 -0.007 0.000 0.198 91 D C 2.320 178.510 176.300 -0.184 0.000 0.982 91 D CA 1.443 55.376 54.000 -0.112 0.000 0.828 91 D CB -0.171 40.572 40.800 -0.095 0.000 0.967 91 D HN 0.343 nan 8.370 nan 0.000 0.464 92 S N 1.136 116.622 115.700 -0.357 0.000 2.359 92 S HA -0.165 4.301 4.470 -0.007 0.000 0.224 92 S C 1.984 176.261 174.600 -0.539 0.000 1.035 92 S CA 0.593 58.410 58.200 -0.639 0.000 1.018 92 S CB -0.382 61.929 63.200 -1.481 0.000 0.876 92 S HN 0.153 nan 8.310 nan 0.000 0.448 93 L N 1.994 122.991 121.223 -0.377 0.000 2.046 93 L HA -0.032 4.304 4.340 -0.007 0.000 0.208 93 L C 2.196 179.126 176.870 0.101 0.000 1.077 93 L CA 1.491 56.384 54.840 0.088 0.000 0.747 93 L CB -0.630 41.582 42.059 0.256 0.000 0.896 93 L HN 0.138 nan 8.230 nan 0.000 0.432 94 V N -0.389 119.528 119.914 0.005 0.000 2.343 94 V HA -0.302 3.814 4.120 -0.007 0.000 0.247 94 V C 2.566 178.665 176.094 0.008 0.000 1.051 94 V CA 2.062 64.369 62.300 0.011 0.000 1.036 94 V CB -0.710 31.108 31.823 -0.009 0.000 0.654 94 V HN 0.446 nan 8.190 nan 0.000 0.451 95 K N -0.697 119.694 120.400 -0.014 0.000 2.097 95 K HA -0.181 4.135 4.320 -0.007 0.000 0.206 95 K C 2.053 178.614 176.600 -0.066 0.000 1.049 95 K CA 1.802 58.103 56.287 0.024 0.000 0.933 95 K CB -0.336 32.226 32.500 0.103 0.000 0.717 95 K HN 0.437 nan 8.250 nan 0.000 0.442 96 F N 2.254 121.946 119.950 -0.429 0.000 2.084 96 F HA -0.131 4.392 4.527 -0.007 0.000 0.296 96 F C 1.876 177.589 175.800 -0.144 0.000 1.111 96 F CA 1.238 58.861 58.000 -0.628 0.000 1.224 96 F CB -0.424 38.404 39.000 -0.288 0.000 0.991 96 F HN -0.040 nan 8.300 nan 0.000 0.471 97 I N -1.157 119.342 120.570 -0.118 0.000 2.286 97 I HA -0.201 3.965 4.170 -0.007 0.000 0.248 97 I C 2.221 178.323 176.117 -0.026 0.000 1.115 97 I CA 1.883 63.125 61.300 -0.097 0.000 1.392 97 I CB -1.173 36.862 38.000 0.057 0.000 1.065 97 I HN 0.322 nan 8.210 nan 0.000 0.418 98 E N 1.606 121.800 120.200 -0.010 0.000 2.055 98 E HA -0.376 3.970 4.350 -0.007 0.000 0.209 98 E C 2.118 178.716 176.600 -0.004 0.000 1.036 98 E CA 2.468 58.871 56.400 0.005 0.000 0.849 98 E CB -0.154 29.563 29.700 0.028 0.000 0.767 98 E HN 0.630 nan 8.360 nan 0.000 0.461 99 E N 0.227 120.431 120.200 0.007 0.000 2.085 99 E HA -0.174 4.172 4.350 -0.007 0.000 0.194 99 E C 2.083 178.676 176.600 -0.013 0.000 0.994 99 E CA 1.370 57.804 56.400 0.056 0.000 0.801 99 E CB -0.275 29.547 29.700 0.204 0.000 0.743 99 E HN 0.398 nan 8.360 nan 0.000 0.453 100 L N -1.327 119.838 121.223 -0.096 0.000 2.201 100 L HA 0.056 4.392 4.340 -0.007 0.000 0.212 100 L C 1.452 178.282 176.870 -0.065 0.000 1.105 100 L CA 0.807 55.611 54.840 -0.060 0.000 0.775 100 L CB -0.175 41.830 42.059 -0.091 0.000 0.913 100 L HN 0.476 nan 8.230 nan 0.000 0.440 101 G N -1.962 106.758 108.800 -0.133 0.000 2.155 101 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.135 101 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.135 101 G C -0.423 174.104 174.900 -0.622 0.000 1.023 101 G CA -0.729 44.167 45.100 -0.340 0.000 0.688 101 G HN 0.177 nan 8.290 nan 0.000 0.499 102 Y N -0.227 120.059 120.300 -0.022 0.000 2.665 102 Y HA 0.685 5.231 4.550 -0.007 0.000 0.336 102 Y C 0.369 176.263 175.900 -0.009 0.000 1.085 102 Y CA -1.261 56.835 58.100 -0.006 0.000 1.096 102 Y CB 1.294 39.757 38.460 0.004 0.000 1.301 102 Y HN 0.081 nan 8.280 nan 0.000 0.493 103 N N 0.677 119.490 118.700 0.188 0.000 2.404 103 N HA 0.188 4.924 4.740 -0.007 0.000 0.297 103 N C 0.449 176.010 175.510 0.084 0.000 1.163 103 N CA -0.536 52.570 53.050 0.093 0.000 0.864 103 N CB 2.194 40.713 38.487 0.054 0.000 1.247 103 N HN 0.585 nan 8.380 nan 0.000 0.510 104 L N 1.725 122.976 121.223 0.047 0.000 2.081 104 L HA -0.149 4.187 4.340 -0.007 0.000 0.212 104 L C 1.271 178.163 176.870 0.037 0.000 1.080 104 L CA 2.016 56.876 54.840 0.034 0.000 0.754 104 L CB -0.284 41.782 42.059 0.013 0.000 0.893 104 L HN 0.611 nan 8.230 nan 0.000 0.433 105 E N -0.762 119.445 120.200 0.012 0.000 2.437 105 E HA 0.020 4.366 4.350 -0.007 0.000 0.189 105 E C -0.277 176.283 176.600 -0.068 0.000 1.054 105 E CA -0.248 56.132 56.400 -0.034 0.000 0.874 105 E CB -0.033 29.597 29.700 -0.117 0.000 1.011 105 E HN 0.442 nan 8.360 nan 0.000 0.474 106 D N 0.581 120.988 120.400 0.011 0.000 2.382 106 D HA -0.026 4.610 4.640 -0.007 0.000 0.245 106 D C 1.156 177.454 176.300 -0.003 0.000 1.120 106 D CA -0.217 53.799 54.000 0.027 0.000 0.890 106 D CB 1.139 42.025 40.800 0.144 0.000 1.201 106 D HN -0.069 nan 8.370 nan 0.000 0.433 107 L N 2.493 123.683 121.223 -0.054 0.000 2.081 107 L HA -0.207 4.129 4.340 -0.007 0.000 0.212 107 L C 2.338 179.195 176.870 -0.022 0.000 1.080 107 L CA 1.627 56.408 54.840 -0.098 0.000 0.754 107 L CB -1.207 40.721 42.059 -0.218 0.000 0.893 107 L HN 0.579 nan 8.230 nan 0.000 0.433 108 A N -1.957 120.852 122.820 -0.018 0.000 2.019 108 A HA -0.189 4.127 4.320 -0.007 0.000 0.219 108 A C 2.318 179.809 177.584 -0.154 0.000 1.164 108 A CA 2.082 54.045 52.037 -0.123 0.000 0.644 108 A CB -0.764 18.021 19.000 -0.358 0.000 0.805 108 A HN 0.455 nan 8.150 nan 0.000 0.449 109 T N 0.243 114.738 114.554 -0.099 0.000 2.942 109 T HA 0.020 4.366 4.350 -0.007 0.000 0.265 109 T C 1.749 176.485 174.700 0.061 0.000 1.062 109 T CA 1.040 63.126 62.100 -0.022 0.000 1.139 109 T CB -0.292 68.586 68.868 0.017 0.000 0.883 109 T HN 0.396 nan 8.240 nan 0.000 0.468 110 L N 0.597 121.872 121.223 0.086 0.000 2.042 110 L HA -0.157 4.179 4.340 -0.007 0.000 0.210 110 L C 2.827 179.816 176.870 0.199 0.000 1.076 110 L CA 1.037 55.982 54.840 0.176 0.000 0.749 110 L CB -0.816 41.343 42.059 0.168 0.000 0.893 110 L HN 0.396 nan 8.230 nan 0.000 0.432 111 C N -0.605 118.768 119.300 0.121 0.000 2.432 111 C HA -0.172 4.284 4.460 -0.007 0.000 0.277 111 C C 2.699 177.793 174.990 0.173 0.000 1.249 111 C CA 0.390 59.504 59.018 0.161 0.000 1.725 111 C CB -0.816 27.046 27.740 0.204 0.000 2.028 111 C HN 0.477 nan 8.230 nan 0.000 0.477 112 L N 2.185 123.484 121.223 0.126 0.000 1.989 112 L HA -0.091 4.245 4.340 -0.007 0.000 0.211 112 L C 2.589 179.574 176.870 0.192 0.000 1.071 112 L CA 2.517 57.445 54.840 0.146 0.000 0.749 112 L CB -1.134 41.029 42.059 0.172 0.000 0.890 112 L HN 0.281 nan 8.230 nan 0.000 0.431 113 A N -1.636 121.326 122.820 0.238 0.000 1.933 113 A HA -0.281 4.035 4.320 -0.007 0.000 0.218 113 A C 2.416 180.221 177.584 0.367 0.000 1.175 113 A CA 1.679 53.926 52.037 0.350 0.000 0.628 113 A CB -1.110 17.995 19.000 0.174 0.000 0.814 113 A HN 0.768 nan 8.150 nan 0.000 0.444 114 H N -0.691 118.407 119.070 0.047 0.000 2.357 114 H HA -0.104 4.449 4.556 -0.007 0.000 0.301 114 H C 2.014 177.250 175.328 -0.154 0.000 1.082 114 H CA 1.777 57.600 56.048 -0.374 0.000 1.342 114 H CB -0.097 29.273 29.762 -0.652 0.000 1.389 114 H HN 0.359 nan 8.280 nan 0.000 0.511 115 L N 1.170 122.363 121.223 -0.049 0.000 2.017 115 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 115 L C 2.281 179.000 176.870 -0.251 0.000 1.073 115 L CA 1.396 56.140 54.840 -0.160 0.000 0.745 115 L CB -0.647 41.323 42.059 -0.149 0.000 0.894 115 L HN 0.255 nan 8.230 nan 0.000 0.432 116 L N -0.368 120.754 121.223 -0.168 0.000 2.622 116 L HA 0.142 4.478 4.340 -0.007 0.000 0.233 116 L C 1.496 178.260 176.870 -0.177 0.000 1.156 116 L CA 0.599 55.318 54.840 -0.202 0.000 0.866 116 L CB -0.855 41.174 42.059 -0.050 0.000 0.980 116 L HN 0.586 nan 8.230 nan 0.000 0.448 117 G N -1.391 107.335 108.800 -0.123 0.000 2.136 117 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.242 117 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.242 117 G C 0.053 174.954 174.900 0.001 0.000 0.989 117 G CA -0.479 44.555 45.100 -0.110 0.000 0.682 117 G HN 0.262 nan 8.290 nan 0.000 0.522 118 Y N 0.392 120.741 120.300 0.083 0.000 2.712 118 Y HA 0.217 4.763 4.550 -0.007 0.000 0.333 118 Y C 1.904 177.911 175.900 0.178 0.000 1.225 118 Y CA 1.275 59.458 58.100 0.140 0.000 1.499 118 Y CB 0.629 39.200 38.460 0.184 0.000 1.288 118 Y HN 0.150 nan 8.280 nan 0.000 0.575 119 K N 1.930 122.485 120.400 0.259 0.000 2.329 119 K HA 0.171 4.486 4.320 -0.007 0.000 0.198 119 K C -0.281 176.377 176.600 0.097 0.000 1.085 119 K CA 0.539 56.927 56.287 0.169 0.000 0.961 119 K CB 0.474 33.033 32.500 0.097 0.000 0.971 119 K HN 0.484 nan 8.250 nan 0.000 0.502 120 K N 0.638 121.119 120.400 0.135 0.000 2.525 120 K HA 0.187 4.503 4.320 -0.007 0.000 0.254 120 K C -0.315 176.380 176.600 0.158 0.000 0.934 120 K CA -0.360 55.966 56.287 0.065 0.000 0.802 120 K CB 2.210 34.721 32.500 0.020 0.000 1.295 120 K HN -0.182 nan 8.250 nan 0.000 0.433 121 L N 2.515 123.754 121.223 0.027 0.000 2.353 121 L HA -0.122 4.214 4.340 -0.007 0.000 0.220 121 L C 1.254 178.162 176.870 0.063 0.000 1.133 121 L CA 1.907 56.727 54.840 -0.032 0.000 0.798 121 L CB -0.175 41.796 42.059 -0.147 0.000 0.922 121 L HN 0.656 nan 8.230 nan 0.000 0.445 122 E N -0.875 119.358 120.200 0.056 0.000 2.112 122 E HA -0.040 4.306 4.350 -0.007 0.000 0.190 122 E C 0.466 177.125 176.600 0.100 0.000 0.979 122 E CA 0.285 56.717 56.400 0.054 0.000 0.814 122 E CB -0.126 29.581 29.700 0.013 0.000 0.762 122 E HN 0.443 nan 8.360 nan 0.000 0.460 123 E N 3.021 123.295 120.200 0.124 0.000 2.415 123 E HA 0.029 4.375 4.350 -0.007 0.000 0.263 123 E C -2.117 174.585 176.600 0.171 0.000 0.995 123 E CA -1.427 55.045 56.400 0.119 0.000 0.915 123 E CB 0.122 29.880 29.700 0.097 0.000 0.951 123 E HN 0.095 nan 8.360 nan 0.000 0.449 124 P HA -0.037 nan 4.420 nan 0.000 0.269 124 P C -0.531 176.858 177.300 0.148 0.000 1.215 124 P CA -0.300 62.907 63.100 0.177 0.000 0.780 124 P CB 0.518 32.300 31.700 0.136 0.000 0.898 125 L N 3.004 124.356 121.223 0.216 0.000 2.281 125 L HA 0.229 4.565 4.340 -0.007 0.000 0.285 125 L C 0.441 177.359 176.870 0.079 0.000 1.074 125 L CA -0.259 54.586 54.840 0.008 0.000 0.817 125 L CB -0.143 41.867 42.059 -0.081 0.000 1.168 125 L HN 0.225 nan 8.230 nan 0.000 0.434 126 K N 3.924 124.312 120.400 -0.020 0.000 2.485 126 K HA -0.000 4.316 4.320 -0.007 0.000 0.277 126 K C 1.118 177.657 176.600 -0.101 0.000 0.990 126 K CA 0.289 56.568 56.287 -0.013 0.000 0.994 126 K CB 0.547 33.020 32.500 -0.046 0.000 0.906 126 K HN 0.597 nan 8.250 nan 0.000 0.488 127 R N 1.986 122.388 120.500 -0.165 0.000 2.091 127 R HA -0.226 4.110 4.340 -0.007 0.000 0.238 127 R C 1.584 177.591 176.300 -0.489 0.000 1.136 127 R CA 1.903 57.605 56.100 -0.662 0.000 0.959 127 R CB 0.032 30.035 30.300 -0.496 0.000 0.856 127 R HN 0.648 nan 8.270 nan 0.000 0.437 128 E N 0.625 120.682 120.200 -0.239 0.000 2.150 128 E HA -0.155 4.190 4.350 -0.007 0.000 0.193 128 E C 1.218 177.717 176.600 -0.168 0.000 0.985 128 E CA 1.674 57.979 56.400 -0.159 0.000 0.814 128 E CB -0.111 29.554 29.700 -0.057 0.000 0.752 128 E HN 0.358 nan 8.360 nan 0.000 0.466 129 D N -0.694 119.604 120.400 -0.169 0.000 2.097 129 D HA -0.136 4.500 4.640 -0.007 0.000 0.197 129 D C 1.579 177.742 176.300 -0.229 0.000 0.984 129 D CA 0.767 54.660 54.000 -0.179 0.000 0.826 129 D CB -0.421 40.271 40.800 -0.180 0.000 0.973 129 D HN 0.220 nan 8.370 nan 0.000 0.460 130 F N 1.205 120.922 119.950 -0.389 0.000 2.046 130 F HA -0.176 4.347 4.527 -0.007 0.000 0.297 130 F C 2.134 177.772 175.800 -0.269 0.000 1.123 130 F CA 1.381 59.160 58.000 -0.368 0.000 1.199 130 F CB -0.260 38.475 39.000 -0.441 0.000 0.972 130 F HN -0.105 nan 8.300 nan 0.000 0.474 131 L N -0.104 120.985 121.223 -0.224 0.000 2.017 131 L HA -0.240 4.095 4.340 -0.007 0.000 0.208 131 L C 2.747 179.394 176.870 -0.371 0.000 1.073 131 L CA 1.605 56.145 54.840 -0.499 0.000 0.745 131 L CB -1.213 40.111 42.059 -1.224 0.000 0.894 131 L HN 0.308 nan 8.230 nan 0.000 0.432 132 S N -1.518 114.057 115.700 -0.207 0.000 2.382 132 S HA -0.176 4.290 4.470 -0.007 0.000 0.228 132 S C 1.957 176.578 174.600 0.035 0.000 1.027 132 S CA 1.580 59.834 58.200 0.089 0.000 0.991 132 S CB -0.839 62.404 63.200 0.072 0.000 0.823 132 S HN 0.344 nan 8.310 nan 0.000 0.469 133 T N 1.098 115.531 114.554 -0.202 0.000 2.622 133 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 133 T C 1.313 175.820 174.700 -0.322 0.000 1.047 133 T CA 1.737 63.618 62.100 -0.365 0.000 1.159 133 T CB -0.601 67.866 68.868 -0.668 0.000 0.863 133 T HN 0.668 nan 8.240 nan 0.000 0.422 134 W N 0.260 121.452 121.300 -0.180 0.000 2.388 134 W HA 0.181 4.836 4.660 -0.007 0.000 0.294 134 W C 1.108 177.629 176.519 0.004 0.000 1.212 134 W CA -0.656 56.614 57.345 -0.125 0.000 1.271 134 W CB -0.443 28.884 29.460 -0.223 0.000 1.126 134 W HN 0.119 nan 8.180 nan 0.000 0.535 138 G N 1.295 110.038 108.800 -0.097 0.000 2.221 138 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.265 138 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.265 138 G C 0.143 175.052 174.900 0.016 0.000 1.041 138 G CA 0.562 45.603 45.100 -0.098 0.000 0.807 138 G HN 0.314 nan 8.290 nan 0.000 0.502 139 C N 0.245 119.607 119.300 0.103 0.000 2.417 139 C HA 0.795 5.251 4.460 -0.007 0.000 0.324 139 C C 1.367 176.427 174.990 0.116 0.000 1.240 139 C CA 0.212 59.298 59.018 0.114 0.000 1.632 139 C CB 1.724 29.573 27.740 0.182 0.000 2.241 139 C HN 0.883 nan 8.230 nan 0.000 0.499 140 S N -0.265 115.477 115.700 0.069 0.000 2.651 140 S HA 0.131 4.597 4.470 -0.007 0.000 0.259 140 S C 0.321 174.952 174.600 0.052 0.000 1.073 140 S CA -0.015 58.242 58.200 0.096 0.000 1.090 140 S CB -0.033 63.252 63.200 0.142 0.000 1.042 140 S HN 0.836 nan 8.310 nan 0.000 0.581 141 T N -0.197 114.364 114.554 0.012 0.000 2.940 141 T HA 0.624 4.970 4.350 -0.007 0.000 0.288 141 T C 1.243 175.926 174.700 -0.028 0.000 1.033 141 T CA -0.903 61.209 62.100 0.019 0.000 1.033 141 T CB 0.755 69.640 68.868 0.029 0.000 1.079 141 T HN -0.101 nan 8.240 nan 0.000 0.496 142 I N 1.184 121.771 120.570 0.028 0.000 2.181 142 I HA -0.224 3.942 4.170 -0.007 0.000 0.247 142 I C 2.690 178.795 176.117 -0.020 0.000 1.081 142 I CA 1.799 63.112 61.300 0.021 0.000 1.340 142 I CB -1.555 36.499 38.000 0.090 0.000 1.036 142 I HN 0.865 nan 8.210 nan 0.000 0.417 143 S N -0.100 115.601 115.700 0.002 0.000 2.368 143 S HA -0.102 4.363 4.470 -0.007 0.000 0.224 143 S C 0.873 175.473 174.600 0.001 0.000 1.029 143 S CA 0.581 58.785 58.200 0.007 0.000 0.988 143 S CB -0.231 62.979 63.200 0.017 0.000 0.838 143 S HN 0.369 nan 8.310 nan 0.000 0.462 147 E N 0.883 121.134 120.200 0.084 0.000 2.110 147 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 147 E C 1.945 178.612 176.600 0.112 0.000 0.988 147 E CA 1.435 57.887 56.400 0.087 0.000 0.804 147 E CB -0.125 29.613 29.700 0.063 0.000 0.745 147 E HN 0.347 nan 8.360 nan 0.000 0.458 148 C N 0.853 120.240 119.300 0.145 0.000 2.413 148 C HA -0.156 4.300 4.460 -0.007 0.000 0.277 148 C C 2.541 177.634 174.990 0.172 0.000 1.228 148 C CA 0.777 59.905 59.018 0.183 0.000 1.731 148 C CB -0.862 27.077 27.740 0.332 0.000 2.042 148 C HN 0.380 nan 8.230 nan 0.000 0.468 149 I N 0.659 121.348 120.570 0.199 0.000 2.286 149 I HA -0.183 3.983 4.170 -0.007 0.000 0.248 149 I C 2.655 178.855 176.117 0.139 0.000 1.115 149 I CA 1.589 62.980 61.300 0.151 0.000 1.392 149 I CB -0.456 37.609 38.000 0.109 0.000 1.065 149 I HN 0.384 nan 8.210 nan 0.000 0.418 150 K N 0.187 120.688 120.400 0.168 0.000 2.063 150 K HA -0.160 4.156 4.320 -0.007 0.000 0.208 150 K C 2.102 178.779 176.600 0.129 0.000 1.048 150 K CA 1.984 58.368 56.287 0.162 0.000 0.928 150 K CB -0.412 32.171 32.500 0.138 0.000 0.713 150 K HN 0.317 nan 8.250 nan 0.000 0.442 151 T N 2.085 116.702 114.554 0.104 0.000 2.788 151 T HA -0.089 4.257 4.350 -0.007 0.000 0.268 151 T C 1.873 176.617 174.700 0.073 0.000 1.044 151 T CA 0.960 63.106 62.100 0.077 0.000 1.139 151 T CB -0.150 68.751 68.868 0.054 0.000 0.867 151 T HN 0.117 nan 8.240 nan 0.000 0.454 152 L N 0.876 122.150 121.223 0.085 0.000 2.083 152 L HA -0.106 4.230 4.340 -0.007 0.000 0.209 152 L C 2.583 179.596 176.870 0.240 0.000 1.083 152 L CA 1.273 56.170 54.840 0.095 0.000 0.752 152 L CB -0.492 41.649 42.059 0.136 0.000 0.899 152 L HN 0.207 nan 8.230 nan 0.000 0.433 153 D N -0.203 120.344 120.400 0.245 0.000 2.144 153 D HA -0.135 4.500 4.640 -0.007 0.000 0.200 153 D C 2.131 178.703 176.300 0.455 0.000 0.978 153 D CA 0.898 55.110 54.000 0.352 0.000 0.833 153 D CB 0.171 41.149 40.800 0.297 0.000 0.961 153 D HN 0.026 nan 8.370 nan 0.000 0.470 154 V N 0.684 120.757 119.914 0.266 0.000 2.287 154 V HA -0.232 3.884 4.120 -0.007 0.000 0.248 154 V C 2.569 178.822 176.094 0.266 0.000 1.053 154 V CA 1.934 64.359 62.300 0.209 0.000 1.027 154 V CB -0.600 31.281 31.823 0.097 0.000 0.646 154 V HN 0.254 nan 8.190 nan 0.000 0.447 155 K N -0.340 120.186 120.400 0.209 0.000 2.097 155 K HA -0.198 4.118 4.320 -0.007 0.000 0.206 155 K C 2.123 178.998 176.600 0.459 0.000 1.049 155 K CA 1.426 57.824 56.287 0.185 0.000 0.933 155 K CB -0.196 32.232 32.500 -0.120 0.000 0.717 155 K HN 0.344 nan 8.250 nan 0.000 0.442 156 L N 0.738 122.324 121.223 0.604 0.000 2.131 156 L HA -0.149 4.187 4.340 -0.007 0.000 0.210 156 L C 1.630 178.836 176.870 0.560 0.000 1.092 156 L CA 1.846 57.063 54.840 0.628 0.000 0.759 156 L CB -0.324 42.034 42.059 0.498 0.000 0.903 156 L HN 0.259 nan 8.230 nan 0.000 0.435 157 H N -1.061 118.275 119.070 0.444 0.000 2.470 157 H HA 0.031 4.583 4.556 -0.007 0.000 0.289 157 H C 1.657 177.087 175.328 0.170 0.000 1.033 157 H CA 1.492 57.701 56.048 0.268 0.000 1.331 157 H CB 0.279 30.092 29.762 0.086 0.000 1.414 157 H HN 0.479 nan 8.280 nan 0.000 0.545 158 E N -0.783 119.593 120.200 0.293 0.000 2.465 158 E HA 0.020 4.366 4.350 -0.007 0.000 0.209 158 E C -0.161 176.536 176.600 0.161 0.000 0.951 158 E CA 0.029 56.538 56.400 0.181 0.000 0.997 158 E CB 0.968 30.753 29.700 0.142 0.000 1.025 158 E HN 0.162 nan 8.360 nan 0.000 0.500 159 D N 1.094 121.630 120.400 0.227 0.000 2.440 159 D HA 0.064 4.700 4.640 -0.007 0.000 0.239 159 D C 0.420 176.875 176.300 0.258 0.000 1.084 159 D CA -0.387 53.742 54.000 0.214 0.000 0.843 159 D CB 1.982 42.916 40.800 0.223 0.000 1.097 159 D HN -0.039 nan 8.370 nan 0.000 0.531 160 L N 4.489 125.820 121.223 0.180 0.000 2.093 160 L HA -0.071 4.265 4.340 -0.007 0.000 0.208 160 L C 2.224 179.234 176.870 0.233 0.000 1.085 160 L CA 1.815 56.769 54.840 0.189 0.000 0.755 160 L CB -0.473 41.647 42.059 0.101 0.000 0.904 160 L HN 0.608 nan 8.230 nan 0.000 0.435 161 Q N -1.775 118.139 119.800 0.190 0.000 2.084 161 Q HA -0.299 4.037 4.340 -0.007 0.000 0.202 161 Q C 2.246 178.371 176.000 0.209 0.000 0.978 161 Q CA 2.153 58.059 55.803 0.172 0.000 0.844 161 Q CB -0.439 28.385 28.738 0.145 0.000 0.898 161 Q HN 0.639 nan 8.270 nan 0.000 0.426 162 Y N 0.161 120.537 120.300 0.127 0.000 2.220 162 Y HA -0.206 4.340 4.550 -0.007 0.000 0.291 162 Y C 1.816 177.795 175.900 0.132 0.000 1.129 162 Y CA 1.492 59.652 58.100 0.100 0.000 1.161 162 Y CB -0.660 37.865 38.460 0.108 0.000 0.997 162 Y HN 0.262 nan 8.280 nan 0.000 0.522 163 F N 0.759 120.715 119.950 0.010 0.000 2.091 163 F HA -0.289 4.234 4.527 -0.007 0.000 0.299 163 F C 2.218 177.978 175.800 -0.066 0.000 1.103 163 F CA 2.609 60.583 58.000 -0.043 0.000 1.228 163 F CB -0.752 38.292 39.000 0.074 0.000 0.984 163 F HN -0.001 nan 8.300 nan 0.000 0.477 164 T N 0.125 114.730 114.554 0.086 0.000 2.867 164 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 164 T C 1.809 176.477 174.700 -0.053 0.000 1.057 164 T CA 1.509 63.608 62.100 -0.001 0.000 1.136 164 T CB -0.282 68.647 68.868 0.102 0.000 0.874 164 T HN 0.437 nan 8.240 nan 0.000 0.466 165 Q N 0.155 119.895 119.800 -0.100 0.000 2.050 165 Q HA -0.039 4.297 4.340 -0.007 0.000 0.202 165 Q C 2.307 178.171 176.000 -0.227 0.000 0.980 165 Q CA 1.025 56.749 55.803 -0.131 0.000 0.840 165 Q CB -0.192 28.452 28.738 -0.157 0.000 0.898 165 Q HN 0.401 nan 8.270 nan 0.000 0.424 166 I N -0.083 120.236 120.570 -0.419 0.000 2.252 166 I HA -0.252 3.914 4.170 -0.007 0.000 0.245 166 I C 2.249 178.297 176.117 -0.115 0.000 1.102 166 I CA 1.317 62.423 61.300 -0.323 0.000 1.385 166 I CB -1.153 36.585 38.000 -0.436 0.000 1.064 166 I HN 0.254 nan 8.210 nan 0.000 0.414 167 Y N 2.485 122.460 120.300 -0.540 0.000 2.128 167 Y HA -0.282 4.264 4.550 -0.007 0.000 0.284 167 Y C 2.304 178.150 175.900 -0.091 0.000 1.154 167 Y CA 2.268 59.863 58.100 -0.841 0.000 1.149 167 Y CB -0.636 37.143 38.460 -1.134 0.000 0.976 167 Y HN 0.275 nan 8.280 nan 0.000 0.505 168 N N -1.492 117.234 118.700 0.043 0.000 2.188 168 N HA -0.229 4.507 4.740 -0.007 0.000 0.184 168 N C 1.596 177.132 175.510 0.043 0.000 1.018 168 N CA 0.998 54.114 53.050 0.110 0.000 0.858 168 N CB -0.501 38.069 38.487 0.138 0.000 0.989 168 N HN 0.394 nan 8.380 nan 0.000 0.426 169 Y N 1.967 122.218 120.300 -0.081 0.000 2.207 169 Y HA -0.180 4.366 4.550 -0.007 0.000 0.287 169 Y C 2.288 178.108 175.900 -0.133 0.000 1.156 169 Y CA 1.205 59.265 58.100 -0.067 0.000 1.182 169 Y CB -0.459 37.963 38.460 -0.063 0.000 0.979 169 Y HN 0.046 nan 8.280 nan 0.000 0.521 170 A N -0.258 122.445 122.820 -0.195 0.000 1.933 170 A HA -0.219 4.097 4.320 -0.007 0.000 0.218 170 A C 2.226 179.394 177.584 -0.692 0.000 1.175 170 A CA 1.558 53.344 52.037 -0.418 0.000 0.628 170 A CB -1.538 17.349 19.000 -0.189 0.000 0.814 170 A HN 0.633 nan 8.150 nan 0.000 0.444 171 F N 1.549 120.945 119.950 -0.924 0.000 2.095 171 F HA -0.238 4.284 4.527 -0.007 0.000 0.298 171 F C 2.067 177.458 175.800 -0.682 0.000 1.104 171 F CA 2.147 59.474 58.000 -1.122 0.000 1.232 171 F CB -0.179 38.001 39.000 -1.366 0.000 0.987 171 F HN 0.230 nan 8.300 nan 0.000 0.475 172 N N 0.613 119.156 118.700 -0.262 0.000 2.166 172 N HA -0.181 4.555 4.740 -0.007 0.000 0.186 172 N C 1.796 177.075 175.510 -0.384 0.000 1.019 172 N CA 1.314 54.225 53.050 -0.232 0.000 0.856 172 N CB -0.675 37.737 38.487 -0.124 0.000 0.993 172 N HN 0.319 nan 8.380 nan 0.000 0.426 173 L N 0.872 121.751 121.223 -0.572 0.000 2.109 173 L HA 0.124 4.460 4.340 -0.007 0.000 0.207 173 L C 1.922 178.514 176.870 -0.463 0.000 1.086 173 L CA 0.852 55.377 54.840 -0.525 0.000 0.760 173 L CB -0.280 41.376 42.059 -0.673 0.000 0.910 173 L HN 0.040 nan 8.230 nan 0.000 0.437 174 I N -0.958 119.256 120.570 -0.593 0.000 2.493 174 I HA -0.195 3.971 4.170 -0.007 0.000 0.254 174 I C 0.596 176.416 176.117 -0.494 0.000 1.160 174 I CA 0.121 61.081 61.300 -0.567 0.000 1.445 174 I CB -0.109 37.432 38.000 -0.764 0.000 1.086 174 I HN 0.055 nan 8.210 nan 0.000 0.433 175 L N 2.294 123.193 121.223 -0.539 0.000 2.565 175 L HA 0.039 4.375 4.340 -0.007 0.000 0.275 175 L C 0.043 176.750 176.870 -0.272 0.000 1.137 175 L CA 0.410 54.975 54.840 -0.458 0.000 0.915 175 L CB -0.589 41.208 42.059 -0.437 0.000 1.232 175 L HN 0.050 nan 8.230 nan 0.000 0.473 176 D N 7.145 127.408 120.400 -0.229 0.000 2.390 176 D HA 0.067 4.703 4.640 -0.007 0.000 0.236 176 D C -2.147 174.088 176.300 -0.108 0.000 1.189 176 D CA -0.812 53.099 54.000 -0.149 0.000 0.887 176 D CB 0.165 40.888 40.800 -0.127 0.000 1.198 176 D HN 0.396 nan 8.370 nan 0.000 0.444 177 P HA -0.088 nan 4.420 nan 0.000 0.262 177 P C -0.010 177.262 177.300 -0.047 0.000 1.182 177 P CA 0.172 63.241 63.100 -0.052 0.000 0.761 177 P CB 0.255 31.933 31.700 -0.037 0.000 0.795 178 N N 1.510 120.187 118.700 -0.037 0.000 2.696 178 N HA -0.195 4.541 4.740 -0.007 0.000 0.256 178 N C -0.318 175.171 175.510 -0.035 0.000 1.031 178 N CA 0.988 54.020 53.050 -0.029 0.000 0.730 178 N CB -0.532 37.942 38.487 -0.021 0.000 0.894 178 N HN 0.582 nan 8.380 nan 0.000 0.544 179 R N -0.080 120.393 120.500 -0.045 0.000 2.668 179 R HA 0.267 4.603 4.340 -0.007 0.000 0.272 179 R C 0.366 176.645 176.300 -0.034 0.000 1.019 179 R CA -0.818 55.255 56.100 -0.046 0.000 0.894 179 R CB 1.211 31.464 30.300 -0.078 0.000 1.228 179 R HN -0.094 nan 8.270 nan 0.000 0.460 180 K N 0.447 120.846 120.400 -0.002 0.000 2.354 180 K HA 0.193 4.509 4.320 -0.007 0.000 0.194 180 K C -0.421 176.248 176.600 0.114 0.000 1.038 180 K CA 0.622 56.940 56.287 0.050 0.000 1.052 180 K CB 0.586 33.121 32.500 0.058 0.000 0.861 180 K HN 0.510 nan 8.250 nan 0.000 0.535 181 D N 0.716 121.140 120.400 0.041 0.000 2.547 181 D HA 0.316 4.952 4.640 -0.007 0.000 0.231 181 D C 0.286 176.486 176.300 -0.167 0.000 1.099 181 D CA -0.651 53.390 54.000 0.068 0.000 0.901 181 D CB 2.112 42.965 40.800 0.088 0.000 1.478 181 D HN -0.068 nan 8.370 nan 0.000 0.471 182 I N -2.142 118.253 120.570 -0.292 0.000 2.783 182 I HA 0.462 4.628 4.170 -0.007 0.000 0.312 182 I C -0.382 175.629 176.117 -0.177 0.000 0.988 182 I CA -0.742 60.331 61.300 -0.378 0.000 1.182 182 I CB 1.058 38.649 38.000 -0.682 0.000 1.368 182 I HN -0.077 nan 8.210 nan 0.000 0.511 183 D N 2.377 122.677 120.400 -0.167 0.000 2.372 183 D HA 0.073 4.709 4.640 -0.007 0.000 0.243 183 D C 1.414 177.677 176.300 -0.062 0.000 1.121 183 D CA 0.224 54.171 54.000 -0.088 0.000 0.898 183 D CB 1.713 42.461 40.800 -0.087 0.000 1.202 183 D HN 0.796 nan 8.370 nan 0.000 0.428 184 T N -1.029 113.521 114.554 -0.006 0.000 2.788 184 T HA -0.198 4.148 4.350 -0.007 0.000 0.268 184 T C 1.084 175.798 174.700 0.023 0.000 1.044 184 T CA 1.108 63.233 62.100 0.041 0.000 1.139 184 T CB -0.082 68.835 68.868 0.083 0.000 0.867 184 T HN 0.176 nan 8.240 nan 0.000 0.454 185 D N 1.656 122.049 120.400 -0.011 0.000 2.149 185 D HA -0.084 4.552 4.640 -0.007 0.000 0.198 185 D C 2.222 178.509 176.300 -0.022 0.000 0.990 185 D CA 1.429 55.415 54.000 -0.022 0.000 0.839 185 D CB -0.296 40.484 40.800 -0.033 0.000 0.948 185 D HN 0.724 nan 8.370 nan 0.000 0.460 186 E N 0.019 120.194 120.200 -0.041 0.000 2.152 186 E HA 0.003 4.349 4.350 -0.007 0.000 0.192 186 E C 2.203 178.807 176.600 0.006 0.000 0.983 186 E CA 0.845 57.233 56.400 -0.019 0.000 0.818 186 E CB -0.146 29.496 29.700 -0.098 0.000 0.758 186 E HN 0.264 nan 8.360 nan 0.000 0.467 187 G N 1.571 110.316 108.800 -0.092 0.000 2.394 187 G HA2 -0.187 3.768 3.960 -0.007 0.000 0.215 187 G HA3 -0.187 3.768 3.960 -0.007 0.000 0.215 187 G C 1.629 176.496 174.900 -0.055 0.000 1.165 187 G CA 0.330 45.306 45.100 -0.208 0.000 0.784 187 G HN 0.087 nan 8.290 nan 0.000 0.535 188 I N 0.440 121.101 120.570 0.151 0.000 2.208 188 I HA -0.271 3.895 4.170 -0.007 0.000 0.245 188 I C 2.848 179.037 176.117 0.121 0.000 1.097 188 I CA 1.615 63.059 61.300 0.240 0.000 1.363 188 I CB -0.334 37.633 38.000 -0.054 0.000 1.051 188 I HN 0.276 nan 8.210 nan 0.000 0.413 189 Q N 0.495 120.321 119.800 0.043 0.000 2.077 189 Q HA -0.259 4.077 4.340 -0.007 0.000 0.206 189 Q C 2.257 178.233 176.000 -0.040 0.000 0.989 189 Q CA 2.135 57.919 55.803 -0.032 0.000 0.853 189 Q CB -0.157 28.529 28.738 -0.087 0.000 0.907 189 Q HN 0.503 nan 8.270 nan 0.000 0.418 190 Y N -1.452 118.918 120.300 0.117 0.000 2.243 190 Y HA -0.189 4.356 4.550 -0.007 0.000 0.293 190 Y C 2.013 178.181 175.900 0.448 0.000 1.124 190 Y CA 0.872 59.098 58.100 0.210 0.000 1.159 190 Y CB -0.321 38.307 38.460 0.279 0.000 1.008 190 Y HN 0.266 nan 8.280 nan 0.000 0.527 191 W N 1.024 122.718 121.300 0.658 0.000 2.305 191 W HA -0.241 4.416 4.660 -0.005 0.000 0.308 191 W C 2.141 178.983 176.519 0.539 0.000 1.226 191 W CA 1.421 59.121 57.345 0.591 0.000 1.253 191 W CB -0.984 29.014 29.460 0.896 0.000 1.146 191 W HN 0.128 nan 8.180 nan 0.000 0.507 192 K N -0.338 120.475 120.400 0.689 0.000 2.152 192 K HA -0.160 4.156 4.320 -0.007 0.000 0.206 192 K C 2.079 178.868 176.600 0.315 0.000 1.048 192 K CA 1.187 57.769 56.287 0.491 0.000 0.933 192 K CB -0.492 32.161 32.500 0.255 0.000 0.721 192 K HN 0.169 nan 8.250 nan 0.000 0.447 193 L N -1.007 120.323 121.223 0.177 0.000 2.102 193 L HA -0.040 4.296 4.340 -0.007 0.000 0.202 193 L C 2.026 178.933 176.870 0.062 0.000 1.076 193 L CA 0.922 55.781 54.840 0.032 0.000 0.761 193 L CB -0.260 41.653 42.059 -0.243 0.000 0.921 193 L HN 0.092 nan 8.230 nan 0.000 0.444 194 F N -0.903 119.095 119.950 0.080 0.000 2.234 194 F HA -0.154 4.369 4.527 -0.007 0.000 0.299 194 F C 1.364 177.214 175.800 0.083 0.000 1.087 194 F CA 0.831 58.796 58.000 -0.058 0.000 1.340 194 F CB 0.083 38.947 39.000 -0.227 0.000 1.031 194 F HN -0.014 nan 8.300 nan 0.000 0.500 195 F N 0.588 120.875 119.950 0.562 0.000 2.730 195 F HA 0.203 4.726 4.527 -0.006 0.000 0.295 195 F C 0.484 176.444 175.800 0.266 0.000 1.143 195 F CA -0.723 57.493 58.000 0.360 0.000 1.367 195 F CB -1.208 37.931 39.000 0.231 0.000 0.970 195 F HN -0.146 nan 8.300 nan 0.000 0.514 196 Q N 2.170 122.250 119.800 0.467 0.000 2.314 196 Q HA 0.109 4.445 4.340 -0.007 0.000 0.258 196 Q C -1.350 174.798 176.000 0.247 0.000 0.954 196 Q CA -1.658 54.343 55.803 0.330 0.000 0.890 196 Q CB 0.828 29.763 28.738 0.329 0.000 1.210 196 Q HN 0.000 nan 8.270 nan 0.000 0.410 197 P HA -0.188 nan 4.420 nan 0.000 0.234 197 P C 0.350 177.654 177.300 0.006 0.000 1.167 197 P CA 1.060 64.196 63.100 0.060 0.000 0.763 197 P CB 0.092 31.810 31.700 0.031 0.000 0.835 198 E N -1.362 118.810 120.200 -0.047 0.000 2.418 198 E HA -0.121 4.225 4.350 -0.007 0.000 0.197 198 E C 0.021 176.477 176.600 -0.241 0.000 1.026 198 E CA 0.227 56.554 56.400 -0.121 0.000 0.862 198 E CB -0.514 29.103 29.700 -0.137 0.000 0.799 198 E HN 0.267 nan 8.360 nan 0.000 0.518 199 Y N 0.236 120.530 120.300 -0.010 0.000 2.432 199 Y HA 0.229 4.774 4.550 -0.007 0.000 0.322 199 Y C -1.487 174.233 175.900 -0.301 0.000 1.246 199 Y CA -2.906 55.076 58.100 -0.197 0.000 1.268 199 Y CB 0.931 39.287 38.460 -0.173 0.000 1.276 199 Y HN -0.171 nan 8.280 nan 0.000 0.499 200 P HA -0.079 nan 4.420 nan 0.000 0.226 200 P C -0.387 176.769 177.300 -0.239 0.000 1.153 200 P CA 0.982 63.919 63.100 -0.270 0.000 0.777 200 P CB 0.150 31.696 31.700 -0.257 0.000 0.794 201 V N 1.536 121.277 119.914 -0.289 0.000 2.304 201 V HA 0.194 4.310 4.120 -0.007 0.000 0.262 201 V C 0.915 177.008 176.094 -0.003 0.000 1.061 201 V CA -0.387 61.868 62.300 -0.076 0.000 0.872 201 V CB 0.158 32.026 31.823 0.075 0.000 1.077 201 V HN 0.015 nan 8.190 nan 0.000 0.480 205 P HA -0.039 nan 4.420 nan 0.000 0.221 205 P C 0.303 177.555 177.300 -0.080 0.000 1.150 205 P CA 0.997 64.049 63.100 -0.081 0.000 0.800 205 P CB 0.303 31.992 31.700 -0.019 0.000 0.787 206 D N -0.332 120.026 120.400 -0.070 0.000 2.178 206 D HA -0.119 4.517 4.640 -0.007 0.000 0.202 206 D C 1.885 178.151 176.300 -0.056 0.000 0.974 206 D CA 0.590 54.564 54.000 -0.044 0.000 0.841 206 D CB -0.821 39.956 40.800 -0.039 0.000 0.953 206 D HN 0.087 nan 8.370 nan 0.000 0.478 207 L N 0.124 121.273 121.223 -0.124 0.000 2.044 207 L HA -0.005 4.331 4.340 -0.007 0.000 0.205 207 L C 1.894 178.665 176.870 -0.166 0.000 1.075 207 L CA 1.192 55.966 54.840 -0.109 0.000 0.747 207 L CB -0.700 41.223 42.059 -0.228 0.000 0.903 207 L HN 0.006 nan 8.230 nan 0.000 0.435 208 L N 0.255 121.235 121.223 -0.405 0.000 1.997 208 L HA -0.281 4.055 4.340 -0.007 0.000 0.216 208 L C 2.633 179.195 176.870 -0.514 0.000 1.074 208 L CA 2.388 56.898 54.840 -0.550 0.000 0.763 208 L CB -0.976 40.795 42.059 -0.480 0.000 0.890 208 L HN 0.617 nan 8.230 nan 0.000 0.434 209 E N -0.800 119.282 120.200 -0.196 0.000 2.077 209 E HA -0.255 4.091 4.350 -0.007 0.000 0.193 209 E C 2.014 178.669 176.600 0.092 0.000 0.989 209 E CA 1.257 57.666 56.400 0.016 0.000 0.800 209 E CB -0.136 29.615 29.700 0.086 0.000 0.746 209 E HN 0.579 nan 8.360 nan 0.000 0.452 210 A N 1.920 124.812 122.820 0.118 0.000 1.940 210 A HA -0.197 4.119 4.320 -0.007 0.000 0.219 210 A C 2.045 179.860 177.584 0.385 0.000 1.176 210 A CA 1.312 53.515 52.037 0.276 0.000 0.631 210 A CB -1.395 17.786 19.000 0.303 0.000 0.814 210 A HN 0.755 nan 8.150 nan 0.000 0.446 211 W N -0.186 121.081 121.300 -0.054 0.000 2.379 211 W HA -0.197 4.458 4.660 -0.009 0.000 0.307 211 W C 1.479 178.002 176.519 0.007 0.000 1.200 211 W CA 1.502 58.607 57.345 -0.400 0.000 1.297 211 W CB -0.313 28.834 29.460 -0.522 0.000 1.140 211 W HN 0.354 nan 8.180 nan 0.000 0.507 212 F N 1.065 121.046 119.950 0.052 0.000 2.134 212 F HA -0.139 4.385 4.527 -0.006 0.000 0.299 212 F C 2.731 178.512 175.800 -0.033 0.000 1.097 212 F CA 1.740 59.726 58.000 -0.023 0.000 1.264 212 F CB -1.682 37.392 39.000 0.125 0.000 1.001 212 F HN -0.064 nan 8.300 nan 0.000 0.479 213 R N -0.344 120.306 120.500 0.250 0.000 2.096 213 R HA -0.225 4.111 4.340 -0.007 0.000 0.235 213 R C 2.367 178.746 176.300 0.132 0.000 1.127 213 R CA 1.548 57.750 56.100 0.170 0.000 0.968 213 R CB -0.740 29.666 30.300 0.177 0.000 0.861 213 R HN 0.255 nan 8.270 nan 0.000 0.440 214 F N 1.286 121.242 119.950 0.010 0.000 2.075 214 F HA -0.151 4.372 4.527 -0.008 0.000 0.297 214 F C 1.784 177.499 175.800 -0.141 0.000 1.113 214 F CA 1.509 59.499 58.000 -0.016 0.000 1.218 214 F CB -0.410 38.631 39.000 0.068 0.000 0.984 214 F HN -0.029 nan 8.300 nan 0.000 0.472 215 L N 0.045 121.013 121.223 -0.425 0.000 2.042 215 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 215 L C 2.683 179.383 176.870 -0.283 0.000 1.076 215 L CA 1.628 56.176 54.840 -0.487 0.000 0.749 215 L CB -0.678 41.139 42.059 -0.402 0.000 0.893 215 L HN 0.119 nan 8.230 nan 0.000 0.432 216 R N -0.242 120.166 120.500 -0.153 0.000 2.066 216 R HA -0.132 4.204 4.340 -0.007 0.000 0.232 216 R C 1.981 178.222 176.300 -0.100 0.000 1.131 216 R CA 1.443 57.492 56.100 -0.086 0.000 0.955 216 R CB -0.362 29.925 30.300 -0.022 0.000 0.851 216 R HN 0.297 nan 8.270 nan 0.000 0.432 217 D N 0.726 121.064 120.400 -0.104 0.000 2.104 217 D HA -0.156 4.480 4.640 -0.007 0.000 0.194 217 D C 1.700 177.916 176.300 -0.140 0.000 0.994 217 D CA 1.190 55.137 54.000 -0.087 0.000 0.830 217 D CB -0.129 40.647 40.800 -0.040 0.000 0.959 217 D HN 0.161 nan 8.370 nan 0.000 0.452 218 E N -0.202 119.830 120.200 -0.280 0.000 2.418 218 E HA 0.051 4.397 4.350 -0.007 0.000 0.197 218 E C 1.293 177.793 176.600 -0.167 0.000 1.026 218 E CA 0.699 56.935 56.400 -0.274 0.000 0.862 218 E CB -0.223 29.162 29.700 -0.525 0.000 0.799 218 E HN 0.331 nan 8.360 nan 0.000 0.518 219 G N 2.598 111.310 108.800 -0.147 0.000 2.273 219 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.280 219 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.280 219 G C 0.130 174.984 174.900 -0.077 0.000 1.047 219 G CA 0.771 45.819 45.100 -0.088 0.000 0.869 219 G HN 0.286 nan 8.290 nan 0.000 0.502 220 K N 0.178 120.514 120.400 -0.107 0.000 2.339 220 K HA 0.464 4.780 4.320 -0.007 0.000 0.286 220 K C 1.793 178.381 176.600 -0.019 0.000 1.050 220 K CA 0.438 56.691 56.287 -0.056 0.000 0.956 220 K CB 0.402 32.856 32.500 -0.077 0.000 0.990 220 K HN 0.323 nan 8.250 nan 0.000 0.475 221 T N -0.693 113.864 114.554 0.005 0.000 3.023 221 T HA 0.043 4.389 4.350 -0.007 0.000 0.249 221 T C 0.595 175.307 174.700 0.020 0.000 1.050 221 T CA 0.559 62.661 62.100 0.004 0.000 1.088 221 T CB -0.044 68.823 68.868 -0.002 0.000 0.946 221 T HN 0.643 nan 8.240 nan 0.000 0.480 222 T N -0.157 114.427 114.554 0.050 0.000 2.883 222 T HA 0.762 5.108 4.350 -0.007 0.000 0.296 222 T C -1.098 173.691 174.700 0.149 0.000 1.117 222 T CA -1.033 61.108 62.100 0.067 0.000 1.006 222 T CB 1.843 70.738 68.868 0.046 0.000 1.191 222 T HN 0.246 nan 8.240 nan 0.000 0.508 223 I N 2.125 122.810 120.570 0.192 0.000 2.498 223 I HA 0.466 4.632 4.170 -0.007 0.000 0.290 223 I C 0.495 176.853 176.117 0.401 0.000 1.032 223 I CA -0.914 60.595 61.300 0.347 0.000 1.073 223 I CB 2.417 40.695 38.000 0.464 0.000 1.251 223 I HN 0.944 nan 8.210 nan 0.000 0.426 224 S N 4.699 120.614 115.700 0.358 0.000 2.652 224 S HA 0.313 4.779 4.470 -0.007 0.000 0.270 224 S C 0.945 175.596 174.600 0.086 0.000 1.243 224 S CA -0.556 57.814 58.200 0.283 0.000 0.999 224 S CB 1.799 65.108 63.200 0.182 0.000 0.973 224 S HN 0.780 nan 8.310 nan 0.000 0.544 225 K N 0.434 120.695 120.400 -0.232 0.000 2.057 225 K HA -0.187 4.129 4.320 -0.007 0.000 0.207 225 K C 1.536 177.992 176.600 -0.240 0.000 1.049 225 K CA 1.877 57.699 56.287 -0.775 0.000 0.931 225 K CB -0.602 31.559 32.500 -0.565 0.000 0.714 225 K HN 0.767 nan 8.250 nan 0.000 0.440 226 D N -0.187 120.183 120.400 -0.050 0.000 2.126 226 D HA -0.171 4.465 4.640 -0.007 0.000 0.190 226 D C 1.550 177.931 176.300 0.136 0.000 1.001 226 D CA 2.024 56.056 54.000 0.053 0.000 0.841 226 D CB -0.217 40.629 40.800 0.076 0.000 0.949 226 D HN 0.203 nan 8.370 nan 0.000 0.446 227 T N -0.273 114.402 114.554 0.201 0.000 2.720 227 T HA -0.175 4.171 4.350 -0.007 0.000 0.268 227 T C 1.569 176.501 174.700 0.386 0.000 1.037 227 T CA 1.128 63.406 62.100 0.296 0.000 1.144 227 T CB -0.474 68.627 68.868 0.388 0.000 0.864 227 T HN 0.391 nan 8.240 nan 0.000 0.444 228 W N 2.685 124.100 121.300 0.193 0.000 2.355 228 W HA -0.029 4.627 4.660 -0.006 0.000 0.309 228 W C 0.993 177.708 176.519 0.326 0.000 1.206 228 W CA 0.713 58.236 57.345 0.296 0.000 1.284 228 W CB -0.177 29.216 29.460 -0.111 0.000 1.145 228 W HN 0.176 nan 8.180 nan 0.000 0.502 232 L N 0.459 121.560 121.223 -0.204 0.000 2.046 232 L HA -0.052 4.284 4.340 -0.007 0.000 0.208 232 L C 2.170 178.986 176.870 -0.091 0.000 1.077 232 L CA 2.523 57.246 54.840 -0.195 0.000 0.747 232 L CB -0.509 41.316 42.059 -0.390 0.000 0.896 232 L HN 0.468 nan 8.230 nan 0.000 0.432 233 L N -1.423 119.811 121.223 0.018 0.000 2.093 233 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 233 L C 2.287 179.264 176.870 0.180 0.000 1.085 233 L CA 1.672 56.589 54.840 0.128 0.000 0.755 233 L CB -0.844 41.344 42.059 0.215 0.000 0.904 233 L HN 0.354 nan 8.230 nan 0.000 0.435 234 F N -0.404 119.490 119.950 -0.094 0.000 2.095 234 F HA -0.256 4.266 4.527 -0.009 0.000 0.298 234 F C 1.980 177.631 175.800 -0.249 0.000 1.104 234 F CA 1.654 59.404 58.000 -0.416 0.000 1.232 234 F CB -0.502 37.994 39.000 -0.839 0.000 0.987 234 F HN 0.093 nan 8.300 nan 0.000 0.475 235 F N 0.971 120.690 119.950 -0.385 0.000 2.186 235 F HA -0.079 4.443 4.527 -0.008 0.000 0.299 235 F C 2.479 178.036 175.800 -0.406 0.000 1.090 235 F CA 1.439 59.110 58.000 -0.549 0.000 1.307 235 F CB -1.373 37.183 39.000 -0.740 0.000 1.019 235 F HN 0.021 nan 8.300 nan 0.000 0.489 236 K N 0.085 120.419 120.400 -0.110 0.000 2.097 236 K HA -0.193 4.123 4.320 -0.007 0.000 0.205 236 K C 2.366 178.859 176.600 -0.179 0.000 1.050 236 K CA 1.031 57.251 56.287 -0.113 0.000 0.938 236 K CB 0.048 32.513 32.500 -0.059 0.000 0.718 236 K HN -0.115 nan 8.250 nan 0.000 0.442 237 R N -0.200 120.152 120.500 -0.247 0.000 2.073 237 R HA -0.047 4.289 4.340 -0.007 0.000 0.229 237 R C -0.042 175.851 176.300 -0.679 0.000 1.120 237 R CA 1.543 57.355 56.100 -0.479 0.000 0.967 237 R CB 0.006 29.967 30.300 -0.565 0.000 0.862 237 R HN 0.256 nan 8.270 nan 0.000 0.436 238 Y N -0.377 119.711 120.300 -0.352 0.000 2.705 238 Y HA 0.343 4.890 4.550 -0.005 0.000 0.355 238 Y C -1.815 173.836 175.900 -0.414 0.000 1.039 238 Y CA -2.179 55.678 58.100 -0.405 0.000 1.233 238 Y CB 1.981 40.067 38.460 -0.623 0.000 1.103 238 Y HN 0.110 nan 8.280 nan 0.000 0.624 239 P HA -0.013 nan 4.420 nan 0.000 0.241 239 P C 0.255 177.429 177.300 -0.209 0.000 1.191 239 P CA 0.790 63.760 63.100 -0.217 0.000 0.771 239 P CB 0.357 31.951 31.700 -0.177 0.000 0.929 240 T N -4.481 109.979 114.554 -0.156 0.000 2.906 240 T HA 0.468 4.814 4.350 -0.007 0.000 0.295 240 T C 1.083 175.706 174.700 -0.127 0.000 1.061 240 T CA -0.780 61.238 62.100 -0.135 0.000 1.000 240 T CB 1.024 69.834 68.868 -0.096 0.000 1.103 240 T HN -0.253 nan 8.240 nan 0.000 0.486 241 I N 1.178 121.675 120.570 -0.121 0.000 2.163 241 I HA -0.239 3.927 4.170 -0.007 0.000 0.243 241 I C 2.883 178.931 176.117 -0.116 0.000 1.085 241 I CA 2.090 63.310 61.300 -0.133 0.000 1.347 241 I CB -0.388 37.541 38.000 -0.119 0.000 1.044 241 I HN 0.826 nan 8.210 nan 0.000 0.408 242 Q N 1.797 121.547 119.800 -0.084 0.000 2.170 242 Q HA -0.246 4.090 4.340 -0.007 0.000 0.203 242 Q C 1.941 177.918 176.000 -0.039 0.000 0.976 242 Q CA 1.808 57.575 55.803 -0.060 0.000 0.858 242 Q CB -0.486 28.224 28.738 -0.047 0.000 0.907 242 Q HN 0.358 nan 8.270 nan 0.000 0.433 243 K N -0.185 120.195 120.400 -0.033 0.000 2.155 243 K HA 0.016 4.332 4.320 -0.007 0.000 0.203 243 K C 1.862 178.480 176.600 0.029 0.000 1.052 243 K CA 1.070 57.370 56.287 0.023 0.000 0.948 243 K CB -0.060 32.466 32.500 0.043 0.000 0.728 243 K HN 0.340 nan 8.250 nan 0.000 0.448 244 I N 0.947 121.466 120.570 -0.085 0.000 2.133 244 I HA -0.285 3.880 4.170 -0.007 0.000 0.238 244 I C 1.978 178.077 176.117 -0.029 0.000 1.074 244 I CA 0.716 61.890 61.300 -0.209 0.000 1.342 244 I CB -0.190 37.640 38.000 -0.282 0.000 1.053 244 I HN 0.119 nan 8.210 nan 0.000 0.404 245 I N 0.242 120.794 120.570 -0.031 0.000 2.208 245 I HA -0.309 3.857 4.170 -0.007 0.000 0.245 245 I C 2.762 178.925 176.117 0.076 0.000 1.097 245 I CA 1.542 62.852 61.300 0.016 0.000 1.363 245 I CB -1.417 36.540 38.000 -0.071 0.000 1.051 245 I HN 0.223 nan 8.210 nan 0.000 0.413 246 S N 0.125 115.848 115.700 0.038 0.000 2.355 246 S HA -0.150 4.316 4.470 -0.007 0.000 0.222 246 S C 1.449 176.091 174.600 0.070 0.000 1.031 246 S CA 1.769 59.997 58.200 0.046 0.000 0.993 246 S CB 0.040 63.258 63.200 0.030 0.000 0.859 246 S HN 0.405 nan 8.310 nan 0.000 0.453 247 D N -1.327 119.123 120.400 0.083 0.000 2.479 247 D HA 0.210 4.846 4.640 -0.007 0.000 0.216 247 D C -0.297 176.049 176.300 0.077 0.000 1.110 247 D CA -0.188 53.882 54.000 0.117 0.000 0.841 247 D CB 0.019 40.950 40.800 0.220 0.000 1.040 247 D HN 0.458 nan 8.370 nan 0.000 0.505 248 Y N 1.987 122.128 120.300 -0.264 0.000 2.511 248 Y HA 0.211 4.757 4.550 -0.007 0.000 0.332 248 Y C -0.169 175.494 175.900 -0.395 0.000 1.177 248 Y CA -0.251 57.502 58.100 -0.578 0.000 1.422 248 Y CB 0.632 38.546 38.460 -0.909 0.000 1.271 248 Y HN -0.280 nan 8.280 nan 0.000 0.550 249 D N 5.150 125.091 120.400 -0.764 0.000 2.427 249 D HA 0.090 4.726 4.640 -0.007 0.000 0.226 249 D C 0.412 176.275 176.300 -0.729 0.000 1.076 249 D CA -0.232 53.465 54.000 -0.504 0.000 0.849 249 D CB 0.903 41.573 40.800 -0.216 0.000 1.052 249 D HN 0.818 nan 8.370 nan 0.000 0.515 250 E N 1.620 121.520 120.200 -0.500 0.000 2.478 250 E HA -0.084 4.262 4.350 -0.007 0.000 0.198 250 E C 0.899 177.456 176.600 -0.072 0.000 1.046 250 E CA 0.732 56.998 56.400 -0.224 0.000 0.870 250 E CB 0.324 30.016 29.700 -0.013 0.000 0.818 250 E HN 0.501 nan 8.360 nan 0.000 0.527 251 T N -2.681 111.815 114.554 -0.096 0.000 3.105 251 T HA 0.477 4.822 4.350 -0.007 0.000 0.253 251 T C 0.590 175.248 174.700 -0.070 0.000 1.047 251 T CA -0.035 62.037 62.100 -0.046 0.000 0.944 251 T CB 0.635 69.483 68.868 -0.034 0.000 1.016 251 T HN 0.143 nan 8.240 nan 0.000 0.544 252 A N 1.084 123.837 122.820 -0.111 0.000 2.251 252 A HA 0.816 5.131 4.320 -0.007 0.000 0.278 252 A C 1.572 179.036 177.584 -0.199 0.000 1.206 252 A CA -0.163 51.765 52.037 -0.182 0.000 0.822 252 A CB -0.285 18.570 19.000 -0.243 0.000 1.187 252 A HN 0.668 nan 8.150 nan 0.000 0.504 253 A N -1.340 121.255 122.820 -0.375 0.000 2.411 253 A HA 0.340 4.656 4.320 -0.007 0.000 0.251 253 A C -0.156 177.286 177.584 -0.236 0.000 1.317 253 A CA -0.580 51.294 52.037 -0.272 0.000 0.904 253 A CB -0.746 18.089 19.000 -0.274 0.000 0.993 253 A HN 0.580 nan 8.150 nan 0.000 0.504 254 W N 0.658 121.962 121.300 0.006 0.000 2.181 254 W HA 0.379 5.036 4.660 -0.006 0.000 0.335 254 W C -2.021 174.531 176.519 0.055 0.000 1.310 254 W CA -1.901 55.466 57.345 0.036 0.000 1.226 254 W CB -0.211 29.296 29.460 0.078 0.000 1.155 254 W HN 0.143 nan 8.180 nan 0.000 0.565 255 P HA -0.150 nan 4.420 nan 0.000 0.268 255 P C 0.578 178.040 177.300 0.271 0.000 1.208 255 P CA -0.041 63.217 63.100 0.263 0.000 0.777 255 P CB 0.387 32.228 31.700 0.236 0.000 0.875 256 F N 2.438 122.490 119.950 0.170 0.000 2.126 256 F HA -0.203 4.320 4.527 -0.006 0.000 0.299 256 F C 1.911 177.829 175.800 0.197 0.000 1.096 256 F CA 1.387 59.489 58.000 0.171 0.000 1.255 256 F CB -0.535 38.551 39.000 0.145 0.000 0.997 256 F HN 0.196 nan 8.300 nan 0.000 0.479 257 I N 0.177 120.882 120.570 0.224 0.000 2.454 257 I HA -0.250 3.916 4.170 -0.007 0.000 0.254 257 I C 1.971 178.163 176.117 0.125 0.000 1.156 257 I CA 1.456 62.894 61.300 0.229 0.000 1.433 257 I CB -0.431 37.805 38.000 0.394 0.000 1.082 257 I HN 0.228 nan 8.210 nan 0.000 0.432 258 I N -0.033 120.523 120.570 -0.023 0.000 2.333 258 I HA -0.202 3.964 4.170 -0.007 0.000 0.246 258 I C 1.901 177.835 176.117 -0.307 0.000 1.106 258 I CA 0.889 61.999 61.300 -0.315 0.000 1.411 258 I CB -0.513 37.118 38.000 -0.615 0.000 1.082 258 I HN 0.146 nan 8.210 nan 0.000 0.420 259 D N 0.698 121.014 120.400 -0.141 0.000 2.123 259 D HA -0.234 4.402 4.640 -0.007 0.000 0.196 259 D C 2.028 178.214 176.300 -0.189 0.000 0.992 259 D CA 1.250 55.197 54.000 -0.087 0.000 0.833 259 D CB -0.178 40.600 40.800 -0.036 0.000 0.954 259 D HN 0.216 nan 8.370 nan 0.000 0.455 260 E N -0.158 119.839 120.200 -0.338 0.000 2.150 260 E HA -0.122 4.224 4.350 -0.007 0.000 0.193 260 E C 1.754 178.228 176.600 -0.211 0.000 0.985 260 E CA 0.330 56.614 56.400 -0.192 0.000 0.814 260 E CB -0.408 29.241 29.700 -0.085 0.000 0.752 260 E HN 0.192 nan 8.360 nan 0.000 0.466 261 F N 0.212 119.747 119.950 -0.691 0.000 2.075 261 F HA -0.194 4.331 4.527 -0.003 0.000 0.297 261 F C 2.083 177.509 175.800 -0.625 0.000 1.113 261 F CA 1.622 58.894 58.000 -1.213 0.000 1.218 261 F CB -1.224 37.257 39.000 -0.865 0.000 0.984 261 F HN 0.181 nan 8.300 nan 0.000 0.472 262 Y N 1.650 121.474 120.300 -0.793 0.000 2.102 262 Y HA -0.288 4.261 4.550 -0.002 0.000 0.280 262 Y C 2.362 177.978 175.900 -0.474 0.000 1.178 262 Y CA 2.496 60.133 58.100 -0.772 0.000 1.146 262 Y CB -0.609 37.317 38.460 -0.891 0.000 0.968 262 Y HN 0.179 nan 8.280 nan 0.000 0.504 263 E N -0.825 119.146 120.200 -0.382 0.000 2.072 263 E HA -0.248 4.098 4.350 -0.007 0.000 0.191 263 E C 2.513 178.935 176.600 -0.296 0.000 0.985 263 E CA 1.235 57.435 56.400 -0.333 0.000 0.801 263 E CB -1.027 28.612 29.700 -0.102 0.000 0.750 263 E HN 0.596 nan 8.360 nan 0.000 0.452 264 C N 0.932 120.089 119.300 -0.239 0.000 2.436 264 C HA -0.104 4.352 4.460 -0.007 0.000 0.277 264 C C 2.821 177.657 174.990 -0.257 0.000 1.241 264 C CA 0.558 59.492 59.018 -0.139 0.000 1.721 264 C CB -1.169 26.568 27.740 -0.006 0.000 2.043 264 C HN 0.340 nan 8.230 nan 0.000 0.472 265 L N 1.078 122.018 121.223 -0.472 0.000 2.046 265 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 265 L C 2.945 179.583 176.870 -0.385 0.000 1.077 265 L CA 2.276 56.842 54.840 -0.458 0.000 0.747 265 L CB -0.900 40.774 42.059 -0.642 0.000 0.896 265 L HN 0.592 nan 8.230 nan 0.000 0.432 266 Q N -0.899 118.595 119.800 -0.511 0.000 2.224 266 Q HA -0.213 4.122 4.340 -0.007 0.000 0.203 266 Q C 1.378 177.223 176.000 -0.259 0.000 0.970 266 Q CA 1.553 57.099 55.803 -0.428 0.000 0.865 266 Q CB -0.273 28.097 28.738 -0.612 0.000 0.922 266 Q HN 0.403 nan 8.270 nan 0.000 0.445 267 D N 1.066 121.334 120.400 -0.219 0.000 2.224 267 D HA -0.084 4.552 4.640 -0.007 0.000 0.205 267 D C 1.115 177.358 176.300 -0.095 0.000 0.965 267 D CA 0.824 54.748 54.000 -0.127 0.000 0.852 267 D CB 0.129 40.876 40.800 -0.088 0.000 0.947 267 D HN 0.434 nan 8.370 nan 0.000 0.494 268 Q N 0.250 119.984 119.800 -0.110 0.000 2.247 268 Q HA 0.041 4.377 4.340 -0.007 0.000 0.205 268 Q C 0.485 176.440 176.000 -0.076 0.000 0.896 268 Q CA -0.085 55.674 55.803 -0.074 0.000 0.950 268 Q CB 0.442 29.141 28.738 -0.065 0.000 1.054 268 Q HN 0.442 nan 8.270 nan 0.000 0.482 269 Q N 0.000 119.747 119.800 -0.089 0.000 2.315 269 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 269 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 269 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 269 Q HN 0.000 nan 8.270 nan 0.000 0.481