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 1yg8_1_G DATA FIRST_RESID 15 DATA SEQUENCE RSFDIYSRLL KERVIFLTGQ VEDHMANLIV AQMLFLEAEN PEKDIYLYIN DATA SEQUENCE SPGGVITAGM SIYDTMQFIK PDVSTICMGQ AASMGAFLLT AGAKGKRFCL DATA SEQUENCE PNSRVMIHQP LGGYQGQATD IEIHAREILK VKGRMNELMA LHTGQSLEQI DATA SEQUENCE ERDTERDRFL SAPEAVEYGL VDSILTHRN 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.364 176.300 0.106 0.000 0.893 15 R CA 0.000 56.144 56.100 0.074 0.000 0.921 15 R CB 0.000 30.368 30.300 0.113 0.000 0.687 16 S N 1.468 117.226 115.700 0.097 0.000 2.815 16 S HA 0.141 4.609 4.470 -0.004 0.000 0.254 16 S C 0.661 175.316 174.600 0.091 0.000 1.197 16 S CA -0.242 57.995 58.200 0.062 0.000 1.216 16 S CB -0.560 62.646 63.200 0.010 0.000 0.871 16 S HN 0.429 nan 8.310 nan 0.000 0.473 17 F N 2.134 122.068 119.950 -0.027 0.000 2.014 17 F HA 0.023 4.555 4.527 0.008 0.000 0.295 17 F C 1.238 177.018 175.800 -0.033 0.000 1.145 17 F CA 1.524 59.510 58.000 -0.024 0.000 1.178 17 F CB 0.029 39.021 39.000 -0.013 0.000 0.972 17 F HN 0.323 nan 8.300 nan 0.000 0.476 18 D N -0.103 120.417 120.400 0.199 0.000 2.392 18 D HA 0.120 4.758 4.640 -0.004 0.000 0.228 18 D C 0.890 177.194 176.300 0.007 0.000 1.074 18 D CA -0.223 53.825 54.000 0.080 0.000 0.838 18 D CB 0.932 41.817 40.800 0.140 0.000 1.067 18 D HN 0.160 nan 8.370 nan 0.000 0.511 19 I N 4.379 124.868 120.570 -0.136 0.000 2.286 19 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 19 I C 1.044 177.029 176.117 -0.221 0.000 1.115 19 I CA 1.505 62.661 61.300 -0.239 0.000 1.392 19 I CB -0.234 37.512 38.000 -0.423 0.000 1.065 19 I HN 0.479 nan 8.210 nan 0.000 0.418 20 Y N -0.940 119.364 120.300 0.007 0.000 2.314 20 Y HA -0.061 4.487 4.550 -0.004 0.000 0.293 20 Y C 2.872 178.834 175.900 0.102 0.000 1.129 20 Y CA 1.292 59.427 58.100 0.058 0.000 1.201 20 Y CB -1.100 37.382 38.460 0.037 0.000 0.999 20 Y HN 0.126 nan 8.280 nan 0.000 0.541 21 S N -0.379 115.444 115.700 0.205 0.000 2.447 21 S HA -0.148 4.320 4.470 -0.004 0.000 0.233 21 S C 2.195 176.872 174.600 0.129 0.000 1.006 21 S CA 0.892 59.178 58.200 0.144 0.000 0.957 21 S CB -0.093 63.169 63.200 0.104 0.000 0.773 21 S HN 0.268 nan 8.310 nan 0.000 0.507 22 R N 0.901 121.468 120.500 0.111 0.000 2.062 22 R HA 0.278 4.616 4.340 -0.004 0.000 0.226 22 R C 2.003 178.376 176.300 0.121 0.000 1.125 22 R CA 1.213 57.368 56.100 0.092 0.000 0.966 22 R CB -0.704 29.625 30.300 0.048 0.000 0.861 22 R HN 0.410 nan 8.270 nan 0.000 0.433 23 L N 0.276 121.595 121.223 0.161 0.000 2.291 23 L HA -0.051 4.287 4.340 -0.004 0.000 0.214 23 L C 1.953 178.958 176.870 0.226 0.000 1.120 23 L CA 0.359 55.323 54.840 0.207 0.000 0.799 23 L CB -0.401 41.857 42.059 0.331 0.000 0.925 23 L HN 0.180 nan 8.230 nan 0.000 0.446 24 L N -0.085 121.283 121.223 0.241 0.000 2.191 24 L HA -0.174 4.164 4.340 -0.004 0.000 0.212 24 L C 2.217 179.227 176.870 0.234 0.000 1.103 24 L CA 1.708 56.696 54.840 0.247 0.000 0.769 24 L CB -0.479 41.724 42.059 0.240 0.000 0.908 24 L HN 0.111 nan 8.230 nan 0.000 0.438 25 K N -0.671 119.845 120.400 0.193 0.000 2.432 25 K HA 0.000 4.318 4.320 -0.004 0.000 0.196 25 K C 0.783 177.464 176.600 0.135 0.000 1.038 25 K CA 0.493 56.881 56.287 0.167 0.000 0.986 25 K CB 0.145 32.724 32.500 0.133 0.000 0.782 25 K HN 0.264 nan 8.250 nan 0.000 0.485 26 E N 0.700 120.984 120.200 0.139 0.000 2.437 26 E HA 0.089 4.437 4.350 -0.004 0.000 0.195 26 E C -0.478 176.222 176.600 0.168 0.000 1.029 26 E CA -0.115 56.359 56.400 0.123 0.000 0.948 26 E CB 0.351 30.108 29.700 0.096 0.000 1.082 26 E HN 0.139 nan 8.360 nan 0.000 0.456 27 R N -0.556 120.051 120.500 0.179 0.000 3.627 27 R HA -0.146 4.192 4.340 -0.004 0.000 0.281 27 R C -0.299 176.142 176.300 0.236 0.000 1.140 27 R CA 0.379 56.594 56.100 0.191 0.000 0.761 27 R CB -2.224 28.175 30.300 0.165 0.000 1.181 27 R HN -0.068 nan 8.270 nan 0.000 0.472 28 V N 1.764 121.811 119.914 0.221 0.000 2.439 28 V HA 0.487 4.605 4.120 -0.004 0.000 0.282 28 V C 0.655 176.827 176.094 0.130 0.000 1.039 28 V CA -0.325 62.086 62.300 0.185 0.000 0.913 28 V CB 1.842 33.760 31.823 0.159 0.000 0.983 28 V HN 0.144 nan 8.190 nan 0.000 0.460 29 I N 4.544 125.128 120.570 0.022 0.000 2.498 29 I HA 0.490 4.658 4.170 -0.004 0.000 0.290 29 I C -1.156 174.908 176.117 -0.088 0.000 1.032 29 I CA -0.355 60.978 61.300 0.054 0.000 1.073 29 I CB 2.076 40.124 38.000 0.080 0.000 1.251 29 I HN 0.406 nan 8.210 nan 0.000 0.426 30 F N 6.272 126.299 119.950 0.129 0.000 2.436 30 F HA 0.423 4.948 4.527 -0.005 0.000 0.340 30 F C -0.231 175.589 175.800 0.032 0.000 1.113 30 F CA -0.824 57.236 58.000 0.100 0.000 1.022 30 F CB 1.612 40.628 39.000 0.027 0.000 1.128 30 F HN 0.172 nan 8.300 nan 0.000 0.466 31 L N 4.154 125.510 121.223 0.221 0.000 2.324 31 L HA 0.582 4.919 4.340 -0.004 0.000 0.274 31 L C -0.748 176.206 176.870 0.140 0.000 1.012 31 L CA -0.298 54.622 54.840 0.134 0.000 0.859 31 L CB 0.323 42.440 42.059 0.097 0.000 1.224 31 L HN 0.534 nan 8.230 nan 0.000 0.429 32 T N 3.676 118.290 114.554 0.100 0.000 2.812 32 T HA 0.828 5.176 4.350 -0.004 0.000 0.282 32 T C 0.273 175.002 174.700 0.049 0.000 0.990 32 T CA 0.043 62.191 62.100 0.079 0.000 0.960 32 T CB 1.436 70.332 68.868 0.047 0.000 0.948 32 T HN 1.179 nan 8.240 nan 0.000 0.438 33 G N 2.542 111.374 108.800 0.053 0.000 2.584 33 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.229 33 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.229 33 G C -0.301 174.625 174.900 0.044 0.000 1.320 33 G CA -0.567 44.559 45.100 0.043 0.000 0.891 33 G HN 0.895 nan 8.290 nan 0.000 0.573 34 Q N -0.677 119.146 119.800 0.038 0.000 2.286 34 Q HA 0.396 4.733 4.340 -0.004 0.000 0.290 34 Q C 0.375 176.399 176.000 0.040 0.000 1.049 34 Q CA 0.003 55.829 55.803 0.038 0.000 0.923 34 Q CB 0.587 29.346 28.738 0.035 0.000 1.183 34 Q HN 0.681 nan 8.270 nan 0.000 0.383 35 V N 4.985 124.923 119.914 0.040 0.000 2.406 35 V HA 0.305 4.423 4.120 -0.004 0.000 0.272 35 V C -0.348 175.766 176.094 0.034 0.000 1.043 35 V CA -0.011 62.314 62.300 0.041 0.000 0.915 35 V CB 0.815 32.664 31.823 0.044 0.000 0.988 35 V HN 0.931 nan 8.190 nan 0.000 0.466 36 E N 2.191 122.410 120.200 0.032 0.000 2.423 36 E HA 0.378 4.726 4.350 -0.004 0.000 0.280 36 E C -0.041 176.561 176.600 0.005 0.000 1.030 36 E CA -0.738 55.677 56.400 0.025 0.000 0.812 36 E CB 0.663 30.388 29.700 0.043 0.000 1.313 36 E HN 0.179 nan 8.360 nan 0.000 0.456 37 D N 0.191 120.568 120.400 -0.039 0.000 2.192 37 D HA -0.233 4.404 4.640 -0.004 0.000 0.189 37 D C 1.267 177.451 176.300 -0.193 0.000 1.007 37 D CA 2.329 56.245 54.000 -0.140 0.000 0.859 37 D CB -0.321 40.333 40.800 -0.244 0.000 0.936 37 D HN 0.635 nan 8.370 nan 0.000 0.447 38 H N -0.743 118.336 119.070 0.015 0.000 2.395 38 H HA -0.046 4.508 4.556 -0.004 0.000 0.299 38 H C 2.115 177.450 175.328 0.012 0.000 1.070 38 H CA 1.653 57.709 56.048 0.012 0.000 1.356 38 H CB -0.094 29.673 29.762 0.009 0.000 1.401 38 H HN 0.225 nan 8.280 nan 0.000 0.524 39 M N -0.370 119.297 119.600 0.112 0.000 2.200 39 M HA 0.158 4.636 4.480 -0.004 0.000 0.265 39 M C 2.397 178.726 176.300 0.048 0.000 1.066 39 M CA 1.762 57.101 55.300 0.066 0.000 1.127 39 M CB -0.450 32.179 32.600 0.048 0.000 1.379 39 M HN 0.108 nan 8.290 nan 0.000 0.420 40 A N 1.080 123.921 122.820 0.036 0.000 1.883 40 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 40 A C 2.231 179.831 177.584 0.026 0.000 1.186 40 A CA 2.284 54.339 52.037 0.030 0.000 0.624 40 A CB -1.334 17.676 19.000 0.017 0.000 0.822 40 A HN 0.676 nan 8.150 nan 0.000 0.444 41 N N -0.442 118.263 118.700 0.008 0.000 2.223 41 N HA -0.119 4.619 4.740 -0.004 0.000 0.185 41 N C 1.456 176.989 175.510 0.038 0.000 1.016 41 N CA 1.436 54.493 53.050 0.011 0.000 0.863 41 N CB -0.393 38.084 38.487 -0.016 0.000 0.983 41 N HN 0.334 nan 8.380 nan 0.000 0.429 42 L N 0.208 121.460 121.223 0.049 0.000 2.056 42 L HA 0.116 4.454 4.340 -0.004 0.000 0.207 42 L C 2.010 178.911 176.870 0.052 0.000 1.078 42 L CA 1.196 56.065 54.840 0.048 0.000 0.749 42 L CB -0.333 41.752 42.059 0.043 0.000 0.901 42 L HN 0.238 nan 8.230 nan 0.000 0.433 43 I N -2.025 118.577 120.570 0.053 0.000 2.202 43 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 43 I C 2.313 178.469 176.117 0.066 0.000 1.091 43 I CA 0.953 62.291 61.300 0.062 0.000 1.368 43 I CB -0.286 37.749 38.000 0.058 0.000 1.058 43 I HN 0.036 nan 8.210 nan 0.000 0.410 44 V N 1.178 121.126 119.914 0.056 0.000 2.233 44 V HA -0.367 3.751 4.120 -0.004 0.000 0.247 44 V C 2.762 178.901 176.094 0.074 0.000 1.050 44 V CA 2.219 64.553 62.300 0.057 0.000 1.010 44 V CB -1.075 30.772 31.823 0.040 0.000 0.637 44 V HN 0.529 nan 8.190 nan 0.000 0.444 45 A N -1.026 121.837 122.820 0.071 0.000 1.997 45 A HA -0.362 3.956 4.320 -0.004 0.000 0.221 45 A C 2.126 179.796 177.584 0.144 0.000 1.172 45 A CA 2.426 54.518 52.037 0.091 0.000 0.645 45 A CB -0.553 18.486 19.000 0.064 0.000 0.813 45 A HN 0.710 nan 8.150 nan 0.000 0.454 46 Q N -1.201 118.682 119.800 0.139 0.000 2.123 46 Q HA -0.050 4.288 4.340 -0.004 0.000 0.199 46 Q C 2.223 178.356 176.000 0.223 0.000 0.966 46 Q CA 1.499 57.428 55.803 0.210 0.000 0.845 46 Q CB -0.242 28.593 28.738 0.162 0.000 0.907 46 Q HN 0.750 nan 8.270 nan 0.000 0.439 47 M N 0.236 119.918 119.600 0.137 0.000 2.086 47 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 47 M C 2.144 178.502 176.300 0.097 0.000 1.067 47 M CA 1.416 56.772 55.300 0.093 0.000 1.116 47 M CB -0.341 32.296 32.600 0.063 0.000 1.348 47 M HN 0.224 nan 8.290 nan 0.000 0.407 48 L N -0.726 120.569 121.223 0.121 0.000 2.017 48 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 48 L C 2.603 179.546 176.870 0.121 0.000 1.073 48 L CA 1.439 56.350 54.840 0.119 0.000 0.745 48 L CB -0.884 41.246 42.059 0.120 0.000 0.894 48 L HN 0.256 nan 8.230 nan 0.000 0.432 49 F N 0.748 120.724 119.950 0.044 0.000 2.202 49 F HA -0.209 4.314 4.527 -0.006 0.000 0.301 49 F C 2.169 177.992 175.800 0.039 0.000 1.082 49 F CA 1.410 59.434 58.000 0.041 0.000 1.313 49 F CB -0.191 38.836 39.000 0.044 0.000 1.024 49 F HN -0.101 nan 8.300 nan 0.000 0.495 50 L N 0.106 121.220 121.223 -0.181 0.000 2.156 50 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 50 L C 2.556 179.295 176.870 -0.219 0.000 1.095 50 L CA 1.637 56.318 54.840 -0.265 0.000 0.770 50 L CB -0.712 41.327 42.059 -0.034 0.000 0.914 50 L HN 0.280 nan 8.230 nan 0.000 0.439 51 E N 0.550 120.677 120.200 -0.123 0.000 2.107 51 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 51 E C 2.166 178.699 176.600 -0.112 0.000 0.982 51 E CA 1.013 57.360 56.400 -0.089 0.000 0.809 51 E CB 0.121 29.804 29.700 -0.028 0.000 0.756 51 E HN 0.429 nan 8.360 nan 0.000 0.459 52 A N 1.585 124.322 122.820 -0.138 0.000 1.902 52 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 52 A C 2.022 179.502 177.584 -0.174 0.000 1.181 52 A CA 1.419 53.383 52.037 -0.122 0.000 0.623 52 A CB -0.401 18.550 19.000 -0.082 0.000 0.818 52 A HN 0.249 nan 8.150 nan 0.000 0.443 53 E N -0.560 119.448 120.200 -0.319 0.000 2.047 53 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 53 E C 0.130 176.638 176.600 -0.155 0.000 0.987 53 E CA 0.949 57.183 56.400 -0.278 0.000 0.799 53 E CB -0.052 29.386 29.700 -0.437 0.000 0.752 53 E HN 0.552 nan 8.360 nan 0.000 0.449 54 N N -0.832 117.782 118.700 -0.144 0.000 2.875 54 N HA 0.045 4.783 4.740 -0.004 0.000 0.253 54 N C -2.559 172.900 175.510 -0.085 0.000 1.296 54 N CA -0.962 52.034 53.050 -0.090 0.000 0.816 54 N CB 1.456 39.903 38.487 -0.068 0.000 1.504 54 N HN -0.224 nan 8.380 nan 0.000 0.582 55 P HA 0.027 nan 4.420 nan 0.000 0.242 55 P C 0.376 177.634 177.300 -0.071 0.000 1.197 55 P CA 0.764 63.819 63.100 -0.074 0.000 0.765 55 P CB 0.756 32.414 31.700 -0.069 0.000 0.936 56 E N 0.234 120.398 120.200 -0.060 0.000 2.127 56 E HA 0.061 4.409 4.350 -0.004 0.000 0.191 56 E C 0.765 177.334 176.600 -0.053 0.000 0.964 56 E CA 0.516 56.884 56.400 -0.053 0.000 0.832 56 E CB -0.225 29.451 29.700 -0.040 0.000 0.790 56 E HN 0.320 nan 8.360 nan 0.000 0.465 57 K N 2.688 123.060 120.400 -0.046 0.000 2.401 57 K HA 0.054 4.372 4.320 -0.004 0.000 0.278 57 K C -0.024 176.531 176.600 -0.075 0.000 1.018 57 K CA -0.081 56.184 56.287 -0.037 0.000 0.981 57 K CB 0.368 32.861 32.500 -0.010 0.000 0.933 57 K HN -0.007 nan 8.250 nan 0.000 0.477 58 D N 1.584 121.921 120.400 -0.104 0.000 2.364 58 D HA 0.104 4.742 4.640 -0.004 0.000 0.236 58 D C 0.250 176.357 176.300 -0.321 0.000 1.221 58 D CA 0.319 54.169 54.000 -0.249 0.000 0.891 58 D CB 0.535 41.114 40.800 -0.368 0.000 1.190 58 D HN 0.294 nan 8.370 nan 0.000 0.449 59 I N 0.922 121.231 120.570 -0.435 0.000 2.498 59 I HA 0.192 4.360 4.170 -0.004 0.000 0.290 59 I C -0.986 174.830 176.117 -0.502 0.000 1.032 59 I CA -0.812 60.299 61.300 -0.314 0.000 1.073 59 I CB 1.227 39.141 38.000 -0.144 0.000 1.251 59 I HN 0.161 nan 8.210 nan 0.000 0.426 60 Y N 6.274 126.546 120.300 -0.047 0.000 2.330 60 Y HA 0.526 5.073 4.550 -0.004 0.000 0.336 60 Y C -0.378 175.437 175.900 -0.142 0.000 1.036 60 Y CA -0.839 57.191 58.100 -0.116 0.000 1.125 60 Y CB 1.456 39.836 38.460 -0.134 0.000 1.194 60 Y HN 0.317 nan 8.280 nan 0.000 0.469 61 L N 4.744 125.917 121.223 -0.083 0.000 2.319 61 L HA 0.472 4.810 4.340 -0.004 0.000 0.281 61 L C -1.679 175.106 176.870 -0.142 0.000 1.005 61 L CA -1.107 53.686 54.840 -0.079 0.000 0.828 61 L CB 0.135 42.162 42.059 -0.053 0.000 1.227 61 L HN 0.484 nan 8.230 nan 0.000 0.415 62 Y N 5.690 125.873 120.300 -0.196 0.000 2.350 62 Y HA 0.474 5.022 4.550 -0.004 0.000 0.340 62 Y C 0.196 176.110 175.900 0.023 0.000 1.006 62 Y CA 0.022 58.048 58.100 -0.123 0.000 1.166 62 Y CB 0.990 39.265 38.460 -0.308 0.000 1.168 62 Y HN 0.433 nan 8.280 nan 0.000 0.502 63 I N 4.256 124.926 120.570 0.167 0.000 2.354 63 I HA 0.260 4.428 4.170 -0.004 0.000 0.292 63 I C -0.509 175.704 176.117 0.159 0.000 0.989 63 I CA -0.673 60.712 61.300 0.140 0.000 1.188 63 I CB 1.403 39.449 38.000 0.076 0.000 1.342 63 I HN 0.568 nan 8.210 nan 0.000 0.457 64 N N 4.618 123.409 118.700 0.151 0.000 2.621 64 N HA 0.353 5.091 4.740 -0.004 0.000 0.271 64 N C -1.595 173.973 175.510 0.098 0.000 1.181 64 N CA -0.147 52.980 53.050 0.128 0.000 0.805 64 N CB 1.476 40.052 38.487 0.148 0.000 1.351 64 N HN 0.632 nan 8.380 nan 0.000 0.539 65 S N 2.987 118.735 115.700 0.079 0.000 2.552 65 S HA 0.599 5.066 4.470 -0.004 0.000 0.272 65 S C -2.719 171.912 174.600 0.051 0.000 1.150 65 S CA -0.839 57.399 58.200 0.064 0.000 0.849 65 S CB 1.800 65.038 63.200 0.064 0.000 1.113 65 S HN 0.311 nan 8.310 nan 0.000 0.458 66 P HA 0.356 nan 4.420 nan 0.000 0.267 66 P C 0.876 178.188 177.300 0.020 0.000 1.289 66 P CA 0.848 63.971 63.100 0.038 0.000 0.866 66 P CB 0.137 31.866 31.700 0.049 0.000 1.309 67 G N -0.815 108.001 108.800 0.027 0.000 2.451 67 G HA2 0.247 4.205 3.960 -0.004 0.000 0.208 67 G HA3 0.247 4.205 3.960 -0.004 0.000 0.208 67 G C -0.150 174.770 174.900 0.034 0.000 1.248 67 G CA -0.232 44.882 45.100 0.023 0.000 0.989 67 G HN 0.605 nan 8.290 nan 0.000 0.559 68 G N -2.697 106.122 108.800 0.032 0.000 2.534 68 G HA2 0.514 4.472 3.960 -0.004 0.000 0.142 68 G HA3 0.514 4.472 3.960 -0.004 0.000 0.142 68 G C -0.619 174.294 174.900 0.021 0.000 1.178 68 G CA 0.678 45.796 45.100 0.031 0.000 1.037 68 G HN 1.854 nan 8.290 nan 0.000 0.474 69 V N 2.517 122.440 119.914 0.016 0.000 2.508 69 V HA 0.227 4.345 4.120 -0.004 0.000 0.281 69 V C 1.902 177.989 176.094 -0.011 0.000 1.041 69 V CA 0.023 62.325 62.300 0.003 0.000 1.016 69 V CB 0.906 32.732 31.823 0.005 0.000 0.984 69 V HN 0.591 nan 8.190 nan 0.000 0.478 70 I N 3.789 124.340 120.570 -0.032 0.000 2.099 70 I HA -0.232 3.936 4.170 -0.004 0.000 0.239 70 I C 2.683 178.770 176.117 -0.051 0.000 1.066 70 I CA 2.150 63.409 61.300 -0.069 0.000 1.324 70 I CB -0.449 37.491 38.000 -0.099 0.000 1.037 70 I HN 0.930 nan 8.210 nan 0.000 0.401 71 T N -0.627 113.906 114.554 -0.035 0.000 2.881 71 T HA -0.098 4.250 4.350 -0.004 0.000 0.270 71 T C 1.917 176.613 174.700 -0.007 0.000 1.068 71 T CA 1.040 63.127 62.100 -0.022 0.000 1.131 71 T CB -0.389 68.468 68.868 -0.019 0.000 0.871 71 T HN 0.358 nan 8.240 nan 0.000 0.479 72 A N 1.702 124.518 122.820 -0.006 0.000 1.898 72 A HA 0.296 4.613 4.320 -0.004 0.000 0.216 72 A C 2.739 180.340 177.584 0.028 0.000 1.181 72 A CA 1.536 53.573 52.037 0.000 0.000 0.620 72 A CB -1.544 17.455 19.000 -0.002 0.000 0.819 72 A HN 0.615 nan 8.150 nan 0.000 0.442 73 G N -0.976 107.846 108.800 0.037 0.000 2.408 73 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.217 73 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.217 73 G C 1.408 176.389 174.900 0.136 0.000 1.150 73 G CA 1.144 46.295 45.100 0.085 0.000 0.776 73 G HN 0.323 nan 8.290 nan 0.000 0.542 74 M N 2.248 121.903 119.600 0.092 0.000 2.358 74 M HA -0.053 4.425 4.480 -0.004 0.000 0.264 74 M C 2.774 179.170 176.300 0.161 0.000 1.064 74 M CA 1.355 56.741 55.300 0.142 0.000 1.093 74 M CB -1.056 31.569 32.600 0.041 0.000 1.401 74 M HN 0.429 nan 8.290 nan 0.000 0.440 75 S N 0.045 115.803 115.700 0.096 0.000 2.406 75 S HA -0.023 4.445 4.470 -0.004 0.000 0.228 75 S C 1.948 176.605 174.600 0.094 0.000 1.020 75 S CA 0.670 58.913 58.200 0.072 0.000 0.965 75 S CB -0.642 62.575 63.200 0.027 0.000 0.798 75 S HN 0.496 nan 8.310 nan 0.000 0.488 76 I N 0.100 120.737 120.570 0.112 0.000 2.233 76 I HA -0.080 4.088 4.170 -0.004 0.000 0.243 76 I C 2.506 178.694 176.117 0.118 0.000 1.093 76 I CA 1.559 62.919 61.300 0.100 0.000 1.380 76 I CB -0.582 37.475 38.000 0.096 0.000 1.067 76 I HN 0.263 nan 8.210 nan 0.000 0.413 77 Y N 2.378 122.727 120.300 0.082 0.000 2.030 77 Y HA -0.384 4.164 4.550 -0.003 0.000 0.274 77 Y C 2.340 178.288 175.900 0.079 0.000 1.153 77 Y CA 2.171 60.321 58.100 0.083 0.000 1.115 77 Y CB -0.371 38.210 38.460 0.201 0.000 0.969 77 Y HN 0.173 nan 8.280 nan 0.000 0.488 78 D N -0.814 119.789 120.400 0.338 0.000 2.149 78 D HA -0.169 4.469 4.640 -0.004 0.000 0.198 78 D C 2.151 178.513 176.300 0.103 0.000 0.990 78 D CA 1.946 56.078 54.000 0.219 0.000 0.839 78 D CB -0.547 40.389 40.800 0.226 0.000 0.948 78 D HN 0.422 nan 8.370 nan 0.000 0.460 79 T N 0.678 115.282 114.554 0.083 0.000 2.788 79 T HA -0.128 4.220 4.350 -0.004 0.000 0.268 79 T C 2.113 176.854 174.700 0.068 0.000 1.044 79 T CA 0.931 63.081 62.100 0.083 0.000 1.139 79 T CB -0.099 68.804 68.868 0.057 0.000 0.867 79 T HN 0.134 nan 8.240 nan 0.000 0.454 80 M N 0.651 120.236 119.600 -0.025 0.000 2.067 80 M HA -0.115 4.363 4.480 -0.004 0.000 0.260 80 M C 2.609 178.848 176.300 -0.102 0.000 1.069 80 M CA 1.397 56.643 55.300 -0.090 0.000 1.117 80 M CB -0.268 32.223 32.600 -0.182 0.000 1.334 80 M HN 0.065 nan 8.290 nan 0.000 0.407 81 Q N -0.684 119.019 119.800 -0.162 0.000 2.170 81 Q HA -0.140 4.198 4.340 -0.004 0.000 0.203 81 Q C 1.916 177.911 176.000 -0.009 0.000 0.976 81 Q CA 1.528 57.258 55.803 -0.120 0.000 0.858 81 Q CB -0.692 27.956 28.738 -0.151 0.000 0.907 81 Q HN 0.542 nan 8.270 nan 0.000 0.433 82 F N 1.884 121.794 119.950 -0.065 0.000 2.234 82 F HA 0.026 4.551 4.527 -0.004 0.000 0.296 82 F C 1.195 176.972 175.800 -0.037 0.000 1.089 82 F CA -0.084 57.895 58.000 -0.034 0.000 1.343 82 F CB 0.148 39.141 39.000 -0.011 0.000 1.040 82 F HN -0.018 nan 8.300 nan 0.000 0.498 83 I N -0.677 119.904 120.570 0.018 0.000 2.779 83 I HA 0.060 4.227 4.170 -0.004 0.000 0.285 83 I C 1.553 177.567 176.117 -0.171 0.000 1.134 83 I CA -0.455 60.802 61.300 -0.072 0.000 1.398 83 I CB 0.751 38.768 38.000 0.029 0.000 1.404 83 I HN 0.041 nan 8.210 nan 0.000 0.587 84 K N 3.231 123.524 120.400 -0.177 0.000 2.026 84 K HA 0.052 4.370 4.320 -0.004 0.000 0.208 84 K C -1.370 175.157 176.600 -0.122 0.000 1.048 84 K CA 0.676 56.867 56.287 -0.160 0.000 0.929 84 K CB -1.132 31.287 32.500 -0.136 0.000 0.713 84 K HN 0.590 nan 8.250 nan 0.000 0.439 85 P HA 0.005 nan 4.420 nan 0.000 0.269 85 P C -1.216 176.013 177.300 -0.118 0.000 1.215 85 P CA 0.134 63.170 63.100 -0.107 0.000 0.780 85 P CB 0.446 32.085 31.700 -0.103 0.000 0.898 86 D N 0.819 121.142 120.400 -0.128 0.000 2.312 86 D HA 0.144 4.782 4.640 -0.004 0.000 0.252 86 D C -0.335 175.861 176.300 -0.174 0.000 1.150 86 D CA 0.069 53.987 54.000 -0.136 0.000 0.870 86 D CB 0.437 41.161 40.800 -0.127 0.000 1.153 86 D HN -0.065 nan 8.370 nan 0.000 0.457 87 V N 2.495 122.312 119.914 -0.162 0.000 2.368 87 V HA 0.141 4.259 4.120 -0.004 0.000 0.266 87 V C 0.565 176.547 176.094 -0.185 0.000 1.045 87 V CA -0.421 61.772 62.300 -0.179 0.000 0.899 87 V CB 1.198 32.936 31.823 -0.142 0.000 1.006 87 V HN 0.498 nan 8.190 nan 0.000 0.470 88 S N 4.737 120.292 115.700 -0.242 0.000 2.489 88 S HA 0.500 4.968 4.470 -0.004 0.000 0.277 88 S C 0.193 174.740 174.600 -0.089 0.000 1.230 88 S CA -0.433 57.674 58.200 -0.156 0.000 1.053 88 S CB 0.669 63.764 63.200 -0.175 0.000 0.955 88 S HN 0.949 nan 8.310 nan 0.000 0.488 89 T N 3.415 117.937 114.554 -0.053 0.000 2.823 89 T HA 0.685 5.033 4.350 -0.004 0.000 0.279 89 T C -0.338 174.380 174.700 0.029 0.000 0.998 89 T CA -0.784 61.286 62.100 -0.050 0.000 0.994 89 T CB 0.548 69.370 68.868 -0.076 0.000 0.960 89 T HN 0.547 nan 8.240 nan 0.000 0.448 90 I N 2.621 123.145 120.570 -0.076 0.000 2.436 90 I HA 0.423 4.591 4.170 -0.004 0.000 0.289 90 I C 0.073 176.179 176.117 -0.018 0.000 1.010 90 I CA -1.017 60.239 61.300 -0.073 0.000 1.098 90 I CB 1.735 39.456 38.000 -0.465 0.000 1.266 90 I HN 0.837 nan 8.210 nan 0.000 0.434 91 C N 8.967 128.308 119.300 0.068 0.000 2.319 91 C HA 0.834 5.292 4.460 -0.004 0.000 0.335 91 C C 0.015 175.083 174.990 0.130 0.000 1.274 91 C CA -0.518 58.557 59.018 0.096 0.000 1.806 91 C CB 0.256 28.040 27.740 0.073 0.000 2.329 91 C HN 0.873 nan 8.230 nan 0.000 0.524 92 M N 6.085 125.781 119.600 0.159 0.000 2.457 92 M HA 0.694 5.172 4.480 -0.004 0.000 0.300 92 M C 0.540 176.911 176.300 0.119 0.000 1.141 92 M CA 0.419 55.809 55.300 0.151 0.000 0.901 92 M CB 1.775 34.498 32.600 0.205 0.000 1.687 92 M HN 1.278 nan 8.290 nan 0.000 0.449 93 G N 2.478 111.332 108.800 0.090 0.000 5.356 93 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.309 93 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.309 93 G C -0.272 174.672 174.900 0.073 0.000 1.451 93 G CA 0.826 45.970 45.100 0.074 0.000 0.978 93 G HN 1.289 nan 8.290 nan 0.000 0.771 94 Q N -1.506 118.342 119.800 0.081 0.000 2.756 94 Q HA 0.710 5.048 4.340 -0.004 0.000 0.295 94 Q C -1.034 175.010 176.000 0.072 0.000 0.903 94 Q CA -0.404 55.447 55.803 0.081 0.000 0.768 94 Q CB 1.505 30.296 28.738 0.088 0.000 1.472 94 Q HN 2.085 nan 8.270 nan 0.000 0.416 95 A N 0.389 123.243 122.820 0.057 0.000 2.679 95 A HA 0.812 5.130 4.320 -0.004 0.000 0.288 95 A C -1.195 176.389 177.584 -0.000 0.000 1.160 95 A CA 0.088 52.147 52.037 0.035 0.000 0.763 95 A CB 0.933 19.951 19.000 0.031 0.000 1.270 95 A HN 0.952 nan 8.150 nan 0.000 0.417 96 A N 1.596 124.406 122.820 -0.017 0.000 2.356 96 A HA 0.904 5.222 4.320 -0.004 0.000 0.323 96 A C 0.916 178.419 177.584 -0.135 0.000 1.119 96 A CA 0.356 52.333 52.037 -0.100 0.000 0.790 96 A CB 0.500 19.453 19.000 -0.078 0.000 1.273 96 A HN 2.043 nan 8.150 nan 0.000 0.452 97 S N -0.195 115.332 115.700 -0.288 0.000 4.110 97 S HA -0.342 4.126 4.470 -0.004 0.000 0.573 97 S C 1.472 176.037 174.600 -0.058 0.000 1.936 97 S CA 1.982 60.026 58.200 -0.261 0.000 4.227 97 S CB -1.179 61.896 63.200 -0.208 0.000 0.327 97 S HN 1.683 nan 8.310 nan 0.000 0.532 98 M N 3.008 122.600 119.600 -0.014 0.000 2.530 98 M HA 0.050 4.528 4.480 -0.004 0.000 0.261 98 M C 1.687 178.055 176.300 0.113 0.000 1.067 98 M CA 2.128 57.460 55.300 0.054 0.000 1.071 98 M CB -1.244 31.374 32.600 0.031 0.000 1.405 98 M HN 0.570 nan 8.290 nan 0.000 0.478 99 G N -1.144 107.690 108.800 0.057 0.000 2.396 99 G HA2 0.042 4.000 3.960 -0.004 0.000 0.214 99 G HA3 0.042 4.000 3.960 -0.004 0.000 0.214 99 G C 1.519 176.450 174.900 0.052 0.000 1.166 99 G CA 0.597 45.731 45.100 0.058 0.000 0.793 99 G HN 0.607 nan 8.290 nan 0.000 0.533 100 A N 0.386 123.224 122.820 0.030 0.000 1.930 100 A HA 0.102 4.420 4.320 -0.004 0.000 0.217 100 A C 2.111 179.719 177.584 0.039 0.000 1.175 100 A CA 1.412 53.454 52.037 0.008 0.000 0.627 100 A CB -0.526 18.449 19.000 -0.042 0.000 0.815 100 A HN 0.340 nan 8.150 nan 0.000 0.443 101 F N 0.762 120.680 119.950 -0.054 0.000 2.031 101 F HA -0.165 4.360 4.527 -0.004 0.000 0.295 101 F C 1.981 177.766 175.800 -0.025 0.000 1.133 101 F CA 2.026 60.004 58.000 -0.037 0.000 1.188 101 F CB -0.489 38.492 39.000 -0.031 0.000 0.974 101 F HN 0.138 nan 8.300 nan 0.000 0.473 102 L N -0.169 121.108 121.223 0.090 0.000 2.127 102 L HA -0.220 4.118 4.340 -0.004 0.000 0.211 102 L C 2.419 179.212 176.870 -0.129 0.000 1.089 102 L CA 0.963 55.785 54.840 -0.030 0.000 0.757 102 L CB -0.972 41.136 42.059 0.081 0.000 0.899 102 L HN 0.328 nan 8.230 nan 0.000 0.434 103 L N -0.523 120.654 121.223 -0.077 0.000 2.012 103 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 103 L C 2.449 179.231 176.870 -0.147 0.000 1.073 103 L CA 2.304 57.095 54.840 -0.082 0.000 0.748 103 L CB -0.888 41.150 42.059 -0.034 0.000 0.891 103 L HN 0.114 nan 8.230 nan 0.000 0.431 104 T N -1.202 113.233 114.554 -0.198 0.000 3.055 104 T HA 0.082 4.430 4.350 -0.004 0.000 0.265 104 T C 1.585 176.029 174.700 -0.426 0.000 1.111 104 T CA 0.768 62.735 62.100 -0.222 0.000 1.118 104 T CB -0.238 68.539 68.868 -0.151 0.000 0.909 104 T HN 0.523 nan 8.240 nan 0.000 0.501 105 A N 0.478 122.902 122.820 -0.659 0.000 2.235 105 A HA 0.478 4.796 4.320 -0.004 0.000 0.208 105 A C 1.360 178.669 177.584 -0.459 0.000 1.172 105 A CA 0.310 51.738 52.037 -1.015 0.000 0.786 105 A CB -0.668 17.838 19.000 -0.823 0.000 0.804 105 A HN 0.523 nan 8.150 nan 0.000 0.479 106 G N -0.806 107.823 108.800 -0.285 0.000 2.594 106 G HA2 0.455 4.413 3.960 -0.004 0.000 0.243 106 G HA3 0.455 4.413 3.960 -0.004 0.000 0.243 106 G C 0.487 175.310 174.900 -0.127 0.000 1.229 106 G CA 0.012 45.000 45.100 -0.186 0.000 0.843 106 G HN 0.951 nan 8.290 nan 0.000 0.578 107 A N 0.977 123.723 122.820 -0.122 0.000 2.583 107 A HA 0.213 4.530 4.320 -0.004 0.000 0.249 107 A C 0.960 178.489 177.584 -0.092 0.000 1.035 107 A CA 0.360 52.339 52.037 -0.098 0.000 0.777 107 A CB -0.100 18.833 19.000 -0.111 0.000 0.942 107 A HN 0.757 nan 8.150 nan 0.000 0.516 108 K N 2.440 122.802 120.400 -0.062 0.000 2.504 108 K HA 0.273 4.591 4.320 -0.004 0.000 0.278 108 K C 1.406 177.949 176.600 -0.094 0.000 1.025 108 K CA 1.753 58.001 56.287 -0.065 0.000 1.093 108 K CB -0.333 32.135 32.500 -0.053 0.000 0.873 108 K HN 1.808 nan 8.250 nan 0.000 0.483 109 G N 3.974 112.699 108.800 -0.125 0.000 2.268 109 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.240 109 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.240 109 G C 0.174 174.935 174.900 -0.232 0.000 1.010 109 G CA 0.442 45.456 45.100 -0.143 0.000 0.618 109 G HN 0.575 nan 8.290 nan 0.000 0.516 110 K N 0.851 121.103 120.400 -0.245 0.000 2.981 110 K HA 0.421 4.739 4.320 -0.004 0.000 0.213 110 K C 0.365 176.678 176.600 -0.479 0.000 1.154 110 K CA -0.255 55.851 56.287 -0.300 0.000 1.111 110 K CB 0.579 33.033 32.500 -0.076 0.000 0.975 110 K HN 0.340 nan 8.250 nan 0.000 0.462 111 R N 0.423 120.479 120.500 -0.740 0.000 2.599 111 R HA 0.568 4.906 4.340 -0.004 0.000 0.295 111 R C -0.888 174.965 176.300 -0.745 0.000 0.963 111 R CA -0.644 55.149 56.100 -0.512 0.000 0.883 111 R CB 1.130 31.276 30.300 -0.257 0.000 1.171 111 R HN -0.057 nan 8.270 nan 0.000 0.450 112 F N -0.385 119.543 119.950 -0.037 0.000 2.664 112 F HA 0.577 5.102 4.527 -0.004 0.000 0.317 112 F C -0.567 175.224 175.800 -0.015 0.000 1.108 112 F CA -1.056 56.932 58.000 -0.020 0.000 0.957 112 F CB 1.512 40.500 39.000 -0.020 0.000 1.365 112 F HN 0.320 nan 8.300 nan 0.000 0.475 113 C N 2.462 121.898 119.300 0.227 0.000 2.431 113 C HA 0.564 5.022 4.460 -0.004 0.000 0.321 113 C C -0.106 174.952 174.990 0.113 0.000 1.202 113 C CA -0.945 58.152 59.018 0.133 0.000 1.398 113 C CB 1.011 28.808 27.740 0.096 0.000 2.047 113 C HN 0.546 nan 8.230 nan 0.000 0.465 114 L N 4.028 125.306 121.223 0.091 0.000 2.492 114 L HA 0.094 4.431 4.340 -0.004 0.000 0.280 114 L C -1.034 175.868 176.870 0.055 0.000 1.240 114 L CA -0.176 54.701 54.840 0.061 0.000 0.831 114 L CB 0.331 42.430 42.059 0.066 0.000 1.100 114 L HN 0.437 nan 8.230 nan 0.000 0.505 115 P HA -0.164 nan 4.420 nan 0.000 0.216 115 P C 0.358 177.682 177.300 0.040 0.000 1.154 115 P CA 1.639 64.762 63.100 0.039 0.000 0.865 115 P CB 0.192 31.907 31.700 0.026 0.000 0.789 116 N N -1.927 116.794 118.700 0.035 0.000 2.238 116 N HA 0.054 4.792 4.740 -0.004 0.000 0.222 116 N C -0.197 175.338 175.510 0.041 0.000 1.133 116 N CA -0.139 52.931 53.050 0.033 0.000 0.854 116 N CB -0.068 38.433 38.487 0.023 0.000 1.041 116 N HN 0.137 nan 8.380 nan 0.000 0.510 117 S N 0.917 116.649 115.700 0.054 0.000 2.603 117 S HA 0.469 4.937 4.470 -0.004 0.000 0.268 117 S C 0.206 174.844 174.600 0.064 0.000 1.317 117 S CA -0.864 57.374 58.200 0.063 0.000 1.012 117 S CB 1.193 64.439 63.200 0.076 0.000 0.926 117 S HN 0.418 nan 8.310 nan 0.000 0.539 118 R N -0.285 120.261 120.500 0.075 0.000 2.673 118 R HA 0.755 5.093 4.340 -0.004 0.000 0.281 118 R C -1.807 174.561 176.300 0.113 0.000 0.991 118 R CA -0.985 55.174 56.100 0.098 0.000 0.896 118 R CB 1.299 31.663 30.300 0.107 0.000 1.201 118 R HN 0.439 nan 8.270 nan 0.000 0.457 119 V N 3.622 123.592 119.914 0.094 0.000 2.732 119 V HA 0.569 4.687 4.120 -0.004 0.000 0.310 119 V C -0.070 176.014 176.094 -0.018 0.000 1.053 119 V CA -0.900 61.417 62.300 0.030 0.000 0.957 119 V CB 1.723 33.531 31.823 -0.024 0.000 1.018 119 V HN 0.862 nan 8.190 nan 0.000 0.452 120 M N 5.494 125.008 119.600 -0.144 0.000 2.324 120 M HA 0.664 5.142 4.480 -0.004 0.000 0.288 120 M C -1.773 174.316 176.300 -0.352 0.000 1.097 120 M CA -0.538 54.537 55.300 -0.376 0.000 0.928 120 M CB 1.935 34.186 32.600 -0.580 0.000 1.648 120 M HN 0.769 nan 8.290 nan 0.000 0.460 121 I N 1.573 121.935 120.570 -0.346 0.000 2.689 121 I HA 0.751 4.919 4.170 -0.004 0.000 0.299 121 I C -0.927 175.087 176.117 -0.172 0.000 1.059 121 I CA -0.479 60.665 61.300 -0.260 0.000 1.055 121 I CB 2.245 40.126 38.000 -0.197 0.000 1.243 121 I HN 0.957 nan 8.210 nan 0.000 0.425 122 H N 2.257 121.263 119.070 -0.107 0.000 2.954 122 H HA 0.367 4.921 4.556 -0.003 0.000 0.262 122 H C -1.781 173.505 175.328 -0.069 0.000 1.515 122 H CA -1.135 54.859 56.048 -0.091 0.000 1.179 122 H CB 1.104 30.802 29.762 -0.106 0.000 1.888 122 H HN 0.786 nan 8.280 nan 0.000 0.645 123 Q N 0.615 120.480 119.800 0.107 0.000 2.169 123 Q HA 0.567 4.905 4.340 -0.004 0.000 0.234 123 Q C -2.680 173.292 176.000 -0.047 0.000 0.980 123 Q CA -1.920 53.888 55.803 0.009 0.000 0.941 123 Q CB 1.262 29.975 28.738 -0.043 0.000 1.199 123 Q HN 0.315 nan 8.270 nan 0.000 0.496 124 P HA 0.106 nan 4.420 nan 0.000 0.269 124 P C -1.136 176.112 177.300 -0.087 0.000 1.215 124 P CA 0.140 63.204 63.100 -0.060 0.000 0.780 124 P CB 0.426 32.089 31.700 -0.063 0.000 0.898 125 L N 1.170 122.351 121.223 -0.069 0.000 2.388 125 L HA 0.875 5.213 4.340 -0.004 0.000 0.264 125 L C 0.531 177.383 176.870 -0.031 0.000 0.998 125 L CA -0.263 54.536 54.840 -0.070 0.000 0.817 125 L CB 2.442 44.451 42.059 -0.083 0.000 1.338 125 L HN 0.610 nan 8.230 nan 0.000 0.414 126 G N 0.317 109.106 108.800 -0.019 0.000 2.428 126 G HA2 0.653 4.611 3.960 -0.004 0.000 0.304 126 G HA3 0.653 4.611 3.960 -0.004 0.000 0.304 126 G C -1.599 173.311 174.900 0.016 0.000 1.303 126 G CA 0.020 45.123 45.100 0.005 0.000 0.825 126 G HN 0.894 nan 8.290 nan 0.000 0.484 127 G N -1.860 106.963 108.800 0.039 0.000 2.667 127 G HA2 0.663 4.621 3.960 -0.004 0.000 0.294 127 G HA3 0.663 4.621 3.960 -0.004 0.000 0.294 127 G C -2.419 172.543 174.900 0.103 0.000 1.467 127 G CA -0.412 44.718 45.100 0.050 0.000 0.852 127 G HN 1.316 nan 8.290 nan 0.000 0.521 128 Y N -0.159 120.089 120.300 -0.086 0.000 2.588 128 Y HA 0.710 5.258 4.550 -0.004 0.000 0.343 128 Y C -0.784 175.052 175.900 -0.108 0.000 1.065 128 Y CA -0.755 57.253 58.100 -0.153 0.000 1.038 128 Y CB 2.368 40.681 38.460 -0.245 0.000 1.297 128 Y HN 0.570 nan 8.280 nan 0.000 0.467 129 Q N 2.255 121.585 119.800 -0.784 0.000 2.323 129 Q HA 0.729 5.067 4.340 -0.004 0.000 0.271 129 Q C -0.805 174.727 176.000 -0.779 0.000 1.048 129 Q CA -0.666 54.818 55.803 -0.532 0.000 0.792 129 Q CB 2.658 31.162 28.738 -0.390 0.000 1.280 129 Q HN 1.042 nan 8.270 nan 0.000 0.441 130 G N 1.124 109.756 108.800 -0.279 0.000 2.343 130 G HA2 0.019 3.977 3.960 -0.004 0.000 0.289 130 G HA3 0.019 3.977 3.960 -0.004 0.000 0.289 130 G C -1.527 173.398 174.900 0.042 0.000 1.295 130 G CA -0.966 44.066 45.100 -0.113 0.000 0.869 130 G HN 0.459 nan 8.290 nan 0.000 0.522 131 Q N -0.242 119.607 119.800 0.082 0.000 2.454 131 Q HA 0.445 4.782 4.340 -0.004 0.000 0.247 131 Q C 1.737 177.795 176.000 0.097 0.000 1.028 131 Q CA 0.160 56.006 55.803 0.072 0.000 0.910 131 Q CB 1.235 30.012 28.738 0.065 0.000 1.276 131 Q HN 0.957 nan 8.270 nan 0.000 0.489 132 A N 1.733 124.592 122.820 0.064 0.000 1.948 132 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 132 A C 2.010 179.632 177.584 0.064 0.000 1.177 132 A CA 2.275 54.348 52.037 0.060 0.000 0.636 132 A CB -0.718 18.304 19.000 0.037 0.000 0.815 132 A HN 0.819 nan 8.150 nan 0.000 0.449 133 T N -0.078 114.512 114.554 0.060 0.000 2.867 133 T HA -0.089 4.259 4.350 -0.004 0.000 0.268 133 T C 1.404 176.142 174.700 0.063 0.000 1.057 133 T CA 1.347 63.476 62.100 0.049 0.000 1.136 133 T CB -0.280 68.610 68.868 0.038 0.000 0.874 133 T HN 0.501 nan 8.240 nan 0.000 0.466 134 D N 1.048 121.521 120.400 0.122 0.000 2.120 134 D HA 0.077 4.715 4.640 -0.004 0.000 0.202 134 D C 2.151 178.530 176.300 0.132 0.000 0.972 134 D CA 0.645 54.745 54.000 0.168 0.000 0.837 134 D CB -0.214 40.800 40.800 0.357 0.000 0.989 134 D HN 0.338 nan 8.370 nan 0.000 0.469 135 I N 1.445 122.130 120.570 0.190 0.000 2.248 135 I HA -0.236 3.932 4.170 -0.004 0.000 0.248 135 I C 2.500 178.653 176.117 0.059 0.000 1.107 135 I CA 1.091 62.485 61.300 0.156 0.000 1.373 135 I CB -0.161 37.940 38.000 0.168 0.000 1.055 135 I HN 0.005 nan 8.210 nan 0.000 0.418 136 E N 1.424 121.645 120.200 0.035 0.000 2.107 136 E HA -0.185 4.163 4.350 -0.004 0.000 0.191 136 E C 2.282 178.853 176.600 -0.049 0.000 0.982 136 E CA 1.164 57.563 56.400 -0.001 0.000 0.809 136 E CB 0.013 29.713 29.700 0.000 0.000 0.756 136 E HN 0.513 nan 8.360 nan 0.000 0.459 137 I N 0.635 121.153 120.570 -0.086 0.000 2.286 137 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 137 I C 2.397 178.323 176.117 -0.318 0.000 1.115 137 I CA 0.961 62.145 61.300 -0.194 0.000 1.392 137 I CB -0.275 37.584 38.000 -0.235 0.000 1.065 137 I HN 0.166 nan 8.210 nan 0.000 0.418 138 H N 0.078 119.002 119.070 -0.243 0.000 2.403 138 H HA 0.110 4.664 4.556 -0.004 0.000 0.298 138 H C 2.322 177.565 175.328 -0.143 0.000 1.059 138 H CA 1.306 57.197 56.048 -0.262 0.000 1.363 138 H CB 0.132 29.597 29.762 -0.496 0.000 1.410 138 H HN 0.328 nan 8.280 nan 0.000 0.528 139 A N 1.273 124.092 122.820 -0.002 0.000 2.014 139 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 139 A C 2.445 180.010 177.584 -0.032 0.000 1.163 139 A CA 0.949 52.983 52.037 -0.004 0.000 0.652 139 A CB -0.324 18.680 19.000 0.007 0.000 0.808 139 A HN 0.269 nan 8.150 nan 0.000 0.449 140 R N -0.224 120.243 120.500 -0.056 0.000 2.062 140 R HA -0.175 4.163 4.340 -0.004 0.000 0.231 140 R C 2.092 178.349 176.300 -0.072 0.000 1.136 140 R CA 1.842 57.905 56.100 -0.061 0.000 0.948 140 R CB -0.306 29.950 30.300 -0.073 0.000 0.845 140 R HN 0.402 nan 8.270 nan 0.000 0.430 141 E N 1.042 121.179 120.200 -0.105 0.000 2.038 141 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 141 E C 1.833 178.390 176.600 -0.072 0.000 1.000 141 E CA 1.695 58.031 56.400 -0.106 0.000 0.803 141 E CB -0.391 29.212 29.700 -0.161 0.000 0.750 141 E HN 0.493 nan 8.360 nan 0.000 0.448 142 I N -0.080 120.458 120.570 -0.053 0.000 2.700 142 I HA -0.213 3.955 4.170 -0.004 0.000 0.261 142 I C 1.684 177.775 176.117 -0.044 0.000 1.219 142 I CA 0.682 61.958 61.300 -0.040 0.000 1.463 142 I CB 0.083 38.071 38.000 -0.020 0.000 1.092 142 I HN 0.189 nan 8.210 nan 0.000 0.452 143 L N 0.254 121.452 121.223 -0.042 0.000 2.131 143 L HA -0.146 4.192 4.340 -0.004 0.000 0.206 143 L C 2.455 179.300 176.870 -0.041 0.000 1.087 143 L CA 1.047 55.864 54.840 -0.038 0.000 0.767 143 L CB -0.389 41.651 42.059 -0.033 0.000 0.917 143 L HN 0.113 nan 8.230 nan 0.000 0.441 144 K N -0.495 119.876 120.400 -0.048 0.000 2.097 144 K HA -0.094 4.223 4.320 -0.004 0.000 0.205 144 K C 2.028 178.596 176.600 -0.053 0.000 1.050 144 K CA 0.936 57.194 56.287 -0.047 0.000 0.938 144 K CB -0.136 32.333 32.500 -0.051 0.000 0.718 144 K HN 0.099 nan 8.250 nan 0.000 0.442 145 V N 2.072 121.949 119.914 -0.063 0.000 2.295 145 V HA -0.264 3.853 4.120 -0.004 0.000 0.246 145 V C 2.397 178.441 176.094 -0.083 0.000 1.049 145 V CA 1.679 63.931 62.300 -0.079 0.000 1.024 145 V CB -0.407 31.367 31.823 -0.082 0.000 0.648 145 V HN 0.328 nan 8.190 nan 0.000 0.447 146 K N 0.185 120.545 120.400 -0.066 0.000 2.059 146 K HA -0.220 4.098 4.320 -0.004 0.000 0.212 146 K C 2.106 178.679 176.600 -0.045 0.000 1.050 146 K CA 1.949 58.202 56.287 -0.057 0.000 0.927 146 K CB -0.647 31.828 32.500 -0.042 0.000 0.714 146 K HN 0.521 nan 8.250 nan 0.000 0.447 147 G N 0.568 109.346 108.800 -0.037 0.000 2.408 147 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.217 147 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.217 147 G C 1.574 176.462 174.900 -0.020 0.000 1.150 147 G CA 0.729 45.816 45.100 -0.023 0.000 0.776 147 G HN 0.239 nan 8.290 nan 0.000 0.542 148 R N -0.172 120.306 120.500 -0.037 0.000 2.090 148 R HA 0.105 4.442 4.340 -0.004 0.000 0.228 148 R C 2.434 178.715 176.300 -0.033 0.000 1.110 148 R CA 1.034 57.114 56.100 -0.034 0.000 0.973 148 R CB -0.430 29.837 30.300 -0.054 0.000 0.869 148 R HN 0.223 nan 8.270 nan 0.000 0.440 149 M N 0.722 120.275 119.600 -0.080 0.000 2.132 149 M HA -0.057 4.421 4.480 -0.004 0.000 0.263 149 M C 1.560 177.890 176.300 0.049 0.000 1.065 149 M CA 1.432 56.672 55.300 -0.101 0.000 1.122 149 M CB -1.260 31.200 32.600 -0.234 0.000 1.365 149 M HN 0.128 nan 8.290 nan 0.000 0.411 150 N N 0.686 119.403 118.700 0.028 0.000 2.084 150 N HA -0.152 4.586 4.740 -0.004 0.000 0.190 150 N C 1.690 177.249 175.510 0.082 0.000 1.030 150 N CA 1.321 54.409 53.050 0.062 0.000 0.849 150 N CB -0.353 38.156 38.487 0.035 0.000 1.012 150 N HN 0.490 nan 8.380 nan 0.000 0.423 151 E N 0.865 121.099 120.200 0.057 0.000 2.033 151 E HA -0.134 4.214 4.350 -0.004 0.000 0.199 151 E C 2.109 178.768 176.600 0.098 0.000 1.011 151 E CA 0.827 57.262 56.400 0.058 0.000 0.815 151 E CB -0.264 29.456 29.700 0.035 0.000 0.755 151 E HN 0.266 nan 8.360 nan 0.000 0.451 152 L N 0.346 121.651 121.223 0.137 0.000 2.187 152 L HA -0.180 4.158 4.340 -0.004 0.000 0.213 152 L C 2.503 179.561 176.870 0.313 0.000 1.100 152 L CA 0.516 55.494 54.840 0.230 0.000 0.765 152 L CB -0.209 42.002 42.059 0.254 0.000 0.904 152 L HN 0.278 nan 8.230 nan 0.000 0.437 153 M N -1.116 118.657 119.600 0.288 0.000 2.288 153 M HA -0.063 4.415 4.480 -0.004 0.000 0.266 153 M C 2.492 178.907 176.300 0.192 0.000 1.072 153 M CA 1.460 56.920 55.300 0.267 0.000 1.132 153 M CB -0.807 31.945 32.600 0.253 0.000 1.386 153 M HN 0.269 nan 8.290 nan 0.000 0.432 154 A N 0.297 123.198 122.820 0.136 0.000 1.873 154 A HA -0.151 4.167 4.320 -0.004 0.000 0.215 154 A C 2.180 179.794 177.584 0.050 0.000 1.186 154 A CA 1.206 53.291 52.037 0.081 0.000 0.616 154 A CB -0.903 18.128 19.000 0.052 0.000 0.823 154 A HN 0.401 nan 8.150 nan 0.000 0.442 155 L N -0.702 120.542 121.223 0.035 0.000 1.944 155 L HA -0.244 4.094 4.340 -0.004 0.000 0.218 155 L C 2.408 179.233 176.870 -0.075 0.000 1.075 155 L CA 2.739 57.550 54.840 -0.048 0.000 0.767 155 L CB -0.765 41.234 42.059 -0.100 0.000 0.890 155 L HN 0.566 nan 8.230 nan 0.000 0.434 156 H N -1.564 117.521 119.070 0.026 0.000 2.426 156 H HA -0.155 4.399 4.556 -0.004 0.000 0.298 156 H C 2.071 177.401 175.328 0.003 0.000 1.107 156 H CA 2.037 58.084 56.048 -0.001 0.000 1.298 156 H CB -0.157 29.585 29.762 -0.033 0.000 1.377 156 H HN 0.611 nan 8.280 nan 0.000 0.519 157 T N -4.681 109.958 114.554 0.142 0.000 3.057 157 T HA 0.239 4.587 4.350 -0.004 0.000 0.254 157 T C 1.945 176.662 174.700 0.029 0.000 1.094 157 T CA 0.600 62.768 62.100 0.113 0.000 1.088 157 T CB 0.389 69.377 68.868 0.200 0.000 0.934 157 T HN 0.525 nan 8.240 nan 0.000 0.497 158 G N 0.892 109.697 108.800 0.008 0.000 2.217 158 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.246 158 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.246 158 G C 0.188 175.060 174.900 -0.046 0.000 0.990 158 G CA 0.077 45.161 45.100 -0.027 0.000 0.627 158 G HN 0.638 nan 8.290 nan 0.000 0.522 159 Q N 0.971 120.736 119.800 -0.059 0.000 2.584 159 Q HA 0.470 4.808 4.340 -0.004 0.000 0.218 159 Q C 0.997 176.974 176.000 -0.037 0.000 1.079 159 Q CA 0.729 56.476 55.803 -0.092 0.000 1.008 159 Q CB 0.786 29.438 28.738 -0.144 0.000 1.267 159 Q HN 0.871 nan 8.270 nan 0.000 0.586 160 S N -0.262 115.416 115.700 -0.037 0.000 2.616 160 S HA 0.186 4.654 4.470 -0.004 0.000 0.277 160 S C 1.032 175.636 174.600 0.006 0.000 1.234 160 S CA -0.803 57.389 58.200 -0.014 0.000 1.028 160 S CB 0.978 64.166 63.200 -0.018 0.000 0.988 160 S HN 0.539 nan 8.310 nan 0.000 0.522 161 L N 2.144 123.374 121.223 0.012 0.000 1.957 161 L HA -0.221 4.117 4.340 -0.004 0.000 0.228 161 L C 2.763 179.648 176.870 0.025 0.000 1.086 161 L CA 2.568 57.421 54.840 0.022 0.000 0.796 161 L CB -1.565 40.503 42.059 0.015 0.000 0.900 161 L HN 0.969 nan 8.230 nan 0.000 0.439 162 E N -0.783 119.427 120.200 0.016 0.000 2.219 162 E HA -0.333 4.015 4.350 -0.004 0.000 0.198 162 E C 1.997 178.611 176.600 0.024 0.000 0.998 162 E CA 1.639 58.049 56.400 0.017 0.000 0.818 162 E CB -0.682 29.024 29.700 0.009 0.000 0.741 162 E HN 0.694 nan 8.360 nan 0.000 0.477 163 Q N 0.718 120.530 119.800 0.021 0.000 2.083 163 Q HA -0.051 4.287 4.340 -0.004 0.000 0.198 163 Q C 2.160 178.202 176.000 0.069 0.000 0.969 163 Q CA 0.989 56.807 55.803 0.026 0.000 0.838 163 Q CB -0.099 28.632 28.738 -0.012 0.000 0.900 163 Q HN 0.255 nan 8.270 nan 0.000 0.436 164 I N 0.815 121.432 120.570 0.079 0.000 2.202 164 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 164 I C 1.984 178.157 176.117 0.094 0.000 1.091 164 I CA 1.437 62.813 61.300 0.127 0.000 1.368 164 I CB -1.173 36.899 38.000 0.121 0.000 1.058 164 I HN 0.377 nan 8.210 nan 0.000 0.410 165 E N 0.460 120.696 120.200 0.061 0.000 2.012 165 E HA -0.274 4.074 4.350 -0.004 0.000 0.197 165 E C 2.337 178.962 176.600 0.042 0.000 1.007 165 E CA 1.427 57.852 56.400 0.042 0.000 0.816 165 E CB -0.288 29.428 29.700 0.027 0.000 0.762 165 E HN 0.305 nan 8.360 nan 0.000 0.451 166 R N 0.712 121.237 120.500 0.042 0.000 2.119 166 R HA -0.197 4.141 4.340 -0.004 0.000 0.246 166 R C 1.647 177.979 176.300 0.052 0.000 1.146 166 R CA 1.994 58.118 56.100 0.040 0.000 0.962 166 R CB -0.031 30.291 30.300 0.037 0.000 0.863 166 R HN 0.167 nan 8.270 nan 0.000 0.442 167 D N -1.307 119.141 120.400 0.080 0.000 2.277 167 D HA -0.080 4.558 4.640 -0.004 0.000 0.208 167 D C 1.654 177.987 176.300 0.056 0.000 0.962 167 D CA 1.643 55.699 54.000 0.093 0.000 0.865 167 D CB 0.108 41.019 40.800 0.186 0.000 0.939 167 D HN 0.470 nan 8.370 nan 0.000 0.510 168 T N -1.899 112.686 114.554 0.051 0.000 3.051 168 T HA 0.011 4.359 4.350 -0.004 0.000 0.255 168 T C 1.589 176.306 174.700 0.029 0.000 1.085 168 T CA 0.067 62.190 62.100 0.038 0.000 1.109 168 T CB 0.253 69.149 68.868 0.046 0.000 0.921 168 T HN -0.170 nan 8.240 nan 0.000 0.488 169 E N 1.686 121.897 120.200 0.019 0.000 2.197 169 E HA -0.120 4.228 4.350 -0.004 0.000 0.205 169 E C 0.802 177.397 176.600 -0.008 0.000 1.029 169 E CA 1.321 57.722 56.400 0.002 0.000 0.828 169 E CB -0.036 29.668 29.700 0.005 0.000 0.737 169 E HN 0.625 nan 8.360 nan 0.000 0.464 170 R N 0.436 120.938 120.500 0.004 0.000 2.795 170 R HA 0.168 4.506 4.340 -0.004 0.000 0.275 170 R C -0.934 175.370 176.300 0.006 0.000 0.981 170 R CA -0.860 55.239 56.100 -0.001 0.000 0.917 170 R CB 1.362 31.665 30.300 0.005 0.000 1.202 170 R HN -0.100 nan 8.270 nan 0.000 0.469 171 D N 1.973 122.380 120.400 0.012 0.000 2.586 171 D HA -0.080 4.558 4.640 -0.004 0.000 0.234 171 D C -0.049 176.156 176.300 -0.160 0.000 1.132 171 D CA 0.885 54.852 54.000 -0.055 0.000 0.860 171 D CB 0.535 41.289 40.800 -0.077 0.000 1.159 171 D HN 0.185 nan 8.370 nan 0.000 0.490 172 R N 2.232 122.569 120.500 -0.272 0.000 2.476 172 R HA 0.397 4.735 4.340 -0.004 0.000 0.305 172 R C -1.423 174.647 176.300 -0.382 0.000 0.965 172 R CA -0.558 55.411 56.100 -0.219 0.000 0.867 172 R CB 0.471 30.693 30.300 -0.130 0.000 1.176 172 R HN 0.161 nan 8.270 nan 0.000 0.447 173 F N 3.908 123.846 119.950 -0.020 0.000 2.378 173 F HA 0.564 5.089 4.527 -0.004 0.000 0.325 173 F C -0.374 175.405 175.800 -0.036 0.000 1.097 173 F CA -0.561 57.423 58.000 -0.028 0.000 1.079 173 F CB 1.192 40.187 39.000 -0.008 0.000 1.240 173 F HN 0.248 nan 8.300 nan 0.000 0.519 174 L N 1.416 122.731 121.223 0.154 0.000 2.562 174 L HA 0.293 4.631 4.340 -0.004 0.000 0.266 174 L C -0.360 176.563 176.870 0.089 0.000 0.949 174 L CA -0.480 54.402 54.840 0.071 0.000 0.879 174 L CB 1.922 43.960 42.059 -0.036 0.000 1.278 174 L HN 0.659 nan 8.230 nan 0.000 0.404 175 S N 1.516 117.265 115.700 0.081 0.000 2.634 175 S HA 0.576 5.044 4.470 -0.004 0.000 0.261 175 S C 1.349 175.986 174.600 0.063 0.000 1.271 175 S CA -0.004 58.238 58.200 0.069 0.000 0.985 175 S CB 0.986 64.221 63.200 0.058 0.000 0.968 175 S HN 0.754 nan 8.310 nan 0.000 0.568 176 A N 0.800 123.657 122.820 0.061 0.000 1.902 176 A HA 0.100 4.417 4.320 -0.004 0.000 0.217 176 A C -0.397 177.227 177.584 0.065 0.000 1.181 176 A CA 1.290 53.365 52.037 0.064 0.000 0.623 176 A CB -2.104 16.937 19.000 0.069 0.000 0.818 176 A HN 0.701 nan 8.150 nan 0.000 0.443 177 P HA -0.159 nan 4.420 nan 0.000 0.215 177 P C 1.071 178.414 177.300 0.071 0.000 1.157 177 P CA 1.483 64.620 63.100 0.062 0.000 0.868 177 P CB -0.098 31.635 31.700 0.055 0.000 0.788 178 E N -0.668 119.577 120.200 0.076 0.000 2.204 178 E HA -0.125 4.223 4.350 -0.004 0.000 0.195 178 E C 1.986 178.660 176.600 0.122 0.000 0.990 178 E CA 0.991 57.450 56.400 0.098 0.000 0.821 178 E CB -0.434 29.321 29.700 0.092 0.000 0.750 178 E HN 0.189 nan 8.360 nan 0.000 0.477 179 A N 0.829 123.701 122.820 0.086 0.000 1.897 179 A HA -0.102 4.215 4.320 -0.004 0.000 0.215 179 A C 2.475 180.121 177.584 0.104 0.000 1.181 179 A CA 0.867 52.952 52.037 0.080 0.000 0.620 179 A CB -0.483 18.544 19.000 0.044 0.000 0.821 179 A HN 0.105 nan 8.150 nan 0.000 0.443 180 V N 0.193 120.154 119.914 0.079 0.000 2.343 180 V HA -0.273 3.845 4.120 -0.004 0.000 0.247 180 V C 2.522 178.657 176.094 0.068 0.000 1.051 180 V CA 2.327 64.663 62.300 0.060 0.000 1.036 180 V CB -0.744 31.109 31.823 0.051 0.000 0.654 180 V HN 0.765 nan 8.190 nan 0.000 0.451 181 E N -0.506 119.744 120.200 0.083 0.000 2.031 181 E HA -0.290 4.057 4.350 -0.004 0.000 0.193 181 E C 2.232 178.875 176.600 0.073 0.000 0.994 181 E CA 1.827 58.268 56.400 0.069 0.000 0.800 181 E CB -0.325 29.421 29.700 0.075 0.000 0.752 181 E HN 0.676 nan 8.360 nan 0.000 0.447 182 Y N -0.228 120.080 120.300 0.013 0.000 2.256 182 Y HA -0.158 4.390 4.550 -0.004 0.000 0.288 182 Y C 1.334 177.238 175.900 0.008 0.000 1.155 182 Y CA 1.907 60.014 58.100 0.013 0.000 1.203 182 Y CB 0.133 38.603 38.460 0.017 0.000 0.980 182 Y HN 0.321 nan 8.280 nan 0.000 0.530 183 G N -0.988 107.929 108.800 0.194 0.000 2.138 183 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.193 183 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.193 183 G C 0.686 175.673 174.900 0.146 0.000 0.998 183 G CA 0.267 45.437 45.100 0.117 0.000 0.668 183 G HN 0.395 nan 8.290 nan 0.000 0.516 184 L N -0.411 120.909 121.223 0.162 0.000 2.102 184 L HA 0.229 4.567 4.340 -0.004 0.000 0.202 184 L C 1.768 178.641 176.870 0.004 0.000 1.076 184 L CA 1.739 56.624 54.840 0.075 0.000 0.761 184 L CB -0.476 41.599 42.059 0.026 0.000 0.921 184 L HN 0.426 nan 8.230 nan 0.000 0.444 185 V N -4.776 115.136 119.914 -0.002 0.000 3.096 185 V HA 0.351 4.469 4.120 -0.004 0.000 0.319 185 V C 0.250 176.293 176.094 -0.085 0.000 1.103 185 V CA -0.806 61.458 62.300 -0.061 0.000 1.016 185 V CB 1.801 33.609 31.823 -0.025 0.000 1.090 185 V HN 0.040 nan 8.190 nan 0.000 0.449 186 D N 0.882 121.163 120.400 -0.200 0.000 2.271 186 D HA 0.163 4.801 4.640 -0.004 0.000 0.206 186 D C 0.774 177.009 176.300 -0.109 0.000 0.967 186 D CA 1.594 55.480 54.000 -0.191 0.000 0.867 186 D CB 0.800 41.408 40.800 -0.320 0.000 0.960 186 D HN 0.894 nan 8.370 nan 0.000 0.509 187 S N -0.718 114.941 115.700 -0.069 0.000 2.656 187 S HA 0.365 4.833 4.470 -0.004 0.000 0.265 187 S C -1.181 173.555 174.600 0.227 0.000 1.110 187 S CA -0.962 57.294 58.200 0.092 0.000 0.821 187 S CB 0.855 64.137 63.200 0.136 0.000 1.099 187 S HN 0.007 nan 8.310 nan 0.000 0.471 188 I N 1.618 122.301 120.570 0.189 0.000 2.315 188 I HA 0.323 4.491 4.170 -0.004 0.000 0.291 188 I C -0.427 175.777 176.117 0.145 0.000 1.006 188 I CA -0.704 60.697 61.300 0.168 0.000 1.265 188 I CB 0.904 38.968 38.000 0.105 0.000 1.387 188 I HN 0.479 nan 8.210 nan 0.000 0.475 189 L N 6.454 127.733 121.223 0.093 0.000 2.367 189 L HA 0.212 4.550 4.340 -0.004 0.000 0.275 189 L C 0.816 177.672 176.870 -0.024 0.000 1.129 189 L CA 0.364 55.174 54.840 -0.050 0.000 0.839 189 L CB 1.062 42.994 42.059 -0.211 0.000 1.133 189 L HN 0.761 nan 8.230 nan 0.000 0.453 190 T N -0.207 114.337 114.554 -0.017 0.000 3.115 190 T HA 0.151 4.499 4.350 -0.004 0.000 0.256 190 T C -0.219 174.386 174.700 -0.158 0.000 0.970 190 T CA 0.016 62.101 62.100 -0.026 0.000 1.010 190 T CB 0.312 69.234 68.868 0.090 0.000 1.151 190 T HN 0.465 nan 8.240 nan 0.000 0.479 191 H N 0.716 119.776 119.070 -0.018 0.000 2.856 191 H HA 0.615 5.169 4.556 -0.004 0.000 0.355 191 H C -0.639 174.669 175.328 -0.032 0.000 1.079 191 H CA -0.934 55.103 56.048 -0.019 0.000 1.240 191 H CB 1.501 31.257 29.762 -0.009 0.000 1.701 191 H HN -0.034 nan 8.280 nan 0.000 0.527 192 R N 2.793 123.329 120.500 0.060 0.000 2.522 192 R HA 0.191 4.529 4.340 -0.004 0.000 0.284 192 R C -0.706 175.620 176.300 0.044 0.000 1.032 192 R CA 0.445 56.555 56.100 0.018 0.000 1.049 192 R CB -0.046 30.252 30.300 -0.003 0.000 0.956 192 R HN 0.659 nan 8.270 nan 0.000 0.422 193 N N 0.000 118.710 118.700 0.016 0.000 1.763 193 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 193 N CA 0.000 53.059 53.050 0.016 0.000 0.885 193 N CB 0.000 38.500 38.487 0.021 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667