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 2vcx_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAXXXXXX XXXMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.025 177.300 -0.458 0.000 1.155 2 P CA 0.000 62.890 63.100 -0.350 0.000 0.800 2 P CB 0.000 31.362 31.700 -0.563 0.000 0.726 3 N N 1.441 119.926 118.700 -0.359 0.000 2.414 3 N HA 0.259 5.013 4.740 0.024 0.000 0.256 3 N C -1.267 174.090 175.510 -0.256 0.000 1.029 3 N CA -0.027 52.887 53.050 -0.226 0.000 0.948 3 N CB 0.375 38.796 38.487 -0.111 0.000 1.102 3 N HN 0.301 nan 8.380 nan 0.000 0.496 4 Y N 1.694 121.986 120.300 -0.014 0.000 2.341 4 Y HA 0.311 4.876 4.550 0.024 0.000 0.337 4 Y C 0.615 176.550 175.900 0.058 0.000 1.014 4 Y CA -0.596 57.511 58.100 0.012 0.000 1.111 4 Y CB 1.431 39.816 38.460 -0.126 0.000 1.194 4 Y HN 0.249 nan 8.280 nan 0.000 0.462 5 K N 4.363 124.927 120.400 0.274 0.000 2.559 5 K HA 0.437 4.772 4.320 0.024 0.000 0.249 5 K C -1.947 174.817 176.600 0.273 0.000 0.958 5 K CA -0.822 55.602 56.287 0.229 0.000 0.901 5 K CB 0.891 33.469 32.500 0.131 0.000 1.124 5 K HN 0.635 nan 8.250 nan 0.000 0.437 6 L N 3.565 124.994 121.223 0.343 0.000 2.276 6 L HA 0.422 4.776 4.340 0.024 0.000 0.286 6 L C -0.970 176.074 176.870 0.289 0.000 1.061 6 L CA 0.485 55.513 54.840 0.312 0.000 0.807 6 L CB 1.639 43.919 42.059 0.369 0.000 1.177 6 L HN 0.559 nan 8.230 nan 0.000 0.429 7 T N 5.296 119.992 114.554 0.237 0.000 2.786 7 T HA 0.562 4.926 4.350 0.024 0.000 0.283 7 T C -1.433 173.363 174.700 0.159 0.000 0.992 7 T CA -0.171 62.066 62.100 0.229 0.000 0.954 7 T CB 0.795 69.816 68.868 0.256 0.000 0.934 7 T HN 0.523 nan 8.240 nan 0.000 0.440 8 Y N 1.901 122.121 120.300 -0.133 0.000 2.871 8 Y HA 0.577 5.142 4.550 0.025 0.000 0.331 8 Y C -1.546 174.142 175.900 -0.353 0.000 1.378 8 Y CA -2.092 55.813 58.100 -0.324 0.000 1.079 8 Y CB 0.734 39.100 38.460 -0.157 0.000 1.441 8 Y HN 0.533 nan 8.280 nan 0.000 0.446 9 F N 1.113 120.608 119.950 -0.759 0.000 2.373 9 F HA 0.207 4.749 4.527 0.024 0.000 0.302 9 F C 0.905 176.586 175.800 -0.199 0.000 1.247 9 F CA -0.325 57.379 58.000 -0.494 0.000 1.169 9 F CB 0.099 38.720 39.000 -0.632 0.000 1.309 9 F HN 0.410 nan 8.300 nan 0.000 0.537 10 N N 1.629 120.385 118.700 0.092 0.000 2.895 10 N HA 0.276 5.031 4.740 0.024 0.000 0.277 10 N C -1.440 174.119 175.510 0.081 0.000 1.185 10 N CA 0.288 53.384 53.050 0.077 0.000 1.106 10 N CB -0.469 38.039 38.487 0.036 0.000 1.422 10 N HN 0.463 nan 8.380 nan 0.000 0.521 11 M N 0.506 120.204 119.600 0.163 0.000 2.643 11 M HA 0.232 4.726 4.480 0.024 0.000 0.276 11 M C 0.789 177.251 176.300 0.270 0.000 1.200 11 M CA -0.772 54.629 55.300 0.168 0.000 0.863 11 M CB 2.018 34.708 32.600 0.149 0.000 1.711 11 M HN 0.095 nan 8.290 nan 0.000 0.492 12 R N 0.715 121.318 120.500 0.172 0.000 2.061 12 R HA 0.114 4.469 4.340 0.024 0.000 0.230 12 R C 1.328 177.684 176.300 0.094 0.000 1.140 12 R CA 1.518 57.708 56.100 0.151 0.000 0.940 12 R CB -0.537 29.817 30.300 0.090 0.000 0.839 12 R HN 1.015 nan 8.270 nan 0.000 0.429 13 G N 1.144 109.986 108.800 0.069 0.000 2.629 13 G HA2 -0.404 3.570 3.960 0.024 0.000 0.335 13 G HA3 -0.404 3.570 3.960 0.024 0.000 0.335 13 G C 0.466 175.261 174.900 -0.175 0.000 1.347 13 G CA 0.930 46.036 45.100 0.011 0.000 0.979 13 G HN 0.422 nan 8.290 nan 0.000 0.534 14 R N 0.874 121.168 120.500 -0.343 0.000 2.313 14 R HA 0.358 4.713 4.340 0.024 0.000 0.199 14 R C 2.530 178.516 176.300 -0.523 0.000 0.958 14 R CA 0.857 56.749 56.100 -0.346 0.000 1.047 14 R CB -0.095 30.081 30.300 -0.207 0.000 0.955 14 R HN 0.515 nan 8.270 nan 0.000 0.481 15 A N 0.475 122.816 122.820 -0.798 0.000 2.115 15 A HA -0.024 4.310 4.320 0.024 0.000 0.211 15 A C 1.806 179.253 177.584 -0.228 0.000 1.169 15 A CA 0.257 51.983 52.037 -0.519 0.000 0.787 15 A CB 0.148 18.836 19.000 -0.521 0.000 0.858 15 A HN 0.097 nan 8.150 nan 0.000 0.474 16 E N 0.362 120.476 120.200 -0.144 0.000 2.097 16 E HA -0.216 4.148 4.350 0.024 0.000 0.196 16 E C 1.587 178.106 176.600 -0.136 0.000 1.000 16 E CA 1.478 57.858 56.400 -0.033 0.000 0.804 16 E CB -0.358 29.324 29.700 -0.030 0.000 0.740 16 E HN 0.496 nan 8.360 nan 0.000 0.454 17 I N 0.265 120.752 120.570 -0.139 0.000 2.264 17 I HA -0.223 3.961 4.170 0.024 0.000 0.248 17 I C 1.921 177.932 176.117 -0.177 0.000 1.111 17 I CA 1.307 62.556 61.300 -0.085 0.000 1.382 17 I CB -0.215 37.846 38.000 0.103 0.000 1.060 17 I HN 0.214 nan 8.210 nan 0.000 0.418 18 I N 0.017 120.409 120.570 -0.296 0.000 2.252 18 I HA -0.268 3.917 4.170 0.024 0.000 0.245 18 I C 2.562 178.300 176.117 -0.633 0.000 1.102 18 I CA 1.111 62.083 61.300 -0.546 0.000 1.385 18 I CB -0.511 37.179 38.000 -0.517 0.000 1.064 18 I HN 0.165 nan 8.210 nan 0.000 0.414 19 R N -0.248 120.031 120.500 -0.368 0.000 2.081 19 R HA -0.177 4.177 4.340 0.024 0.000 0.235 19 R C 2.360 178.375 176.300 -0.475 0.000 1.131 19 R CA 1.463 57.303 56.100 -0.433 0.000 0.960 19 R CB -0.517 29.596 30.300 -0.312 0.000 0.856 19 R HN 0.278 nan 8.270 nan 0.000 0.436 20 Y N 1.114 121.130 120.300 -0.474 0.000 2.181 20 Y HA -0.137 4.427 4.550 0.023 0.000 0.288 20 Y C 2.227 177.969 175.900 -0.263 0.000 1.146 20 Y CA 0.728 58.575 58.100 -0.421 0.000 1.164 20 Y CB -0.462 37.737 38.460 -0.434 0.000 0.982 20 Y HN -0.030 nan 8.280 nan 0.000 0.515 21 I N -1.540 119.000 120.570 -0.050 0.000 2.163 21 I HA -0.346 3.838 4.170 0.024 0.000 0.243 21 I C 2.028 178.102 176.117 -0.071 0.000 1.085 21 I CA 1.242 62.514 61.300 -0.047 0.000 1.347 21 I CB -0.537 37.282 38.000 -0.301 0.000 1.044 21 I HN 0.035 nan 8.210 nan 0.000 0.408 22 F N 1.161 120.940 119.950 -0.285 0.000 2.069 22 F HA -0.253 4.288 4.527 0.023 0.000 0.298 22 F C 2.677 178.384 175.800 -0.154 0.000 1.113 22 F CA 1.258 59.058 58.000 -0.333 0.000 1.214 22 F CB -1.429 37.140 39.000 -0.719 0.000 0.978 22 F HN 0.030 nan 8.300 nan 0.000 0.474 23 A N -1.065 121.757 122.820 0.003 0.000 1.908 23 A HA -0.293 4.041 4.320 0.024 0.000 0.218 23 A C 2.186 179.812 177.584 0.070 0.000 1.181 23 A CA 1.864 53.900 52.037 -0.002 0.000 0.627 23 A CB -1.585 17.331 19.000 -0.140 0.000 0.818 23 A HN 0.492 nan 8.150 nan 0.000 0.445 24 Y N 0.093 120.389 120.300 -0.007 0.000 2.200 24 Y HA 0.001 4.561 4.550 0.017 0.000 0.290 24 Y C 1.693 177.636 175.900 0.072 0.000 1.137 24 Y CA 1.674 59.820 58.100 0.077 0.000 1.163 24 Y CB -0.090 38.518 38.460 0.246 0.000 0.988 24 Y HN 0.186 nan 8.280 nan 0.000 0.518 25 L N 0.366 121.674 121.223 0.143 0.000 2.612 25 L HA 0.012 4.366 4.340 0.024 0.000 0.230 25 L C 0.325 177.204 176.870 0.015 0.000 1.140 25 L CA 0.728 55.598 54.840 0.050 0.000 0.896 25 L CB -0.416 41.704 42.059 0.102 0.000 1.065 25 L HN 0.169 nan 8.230 nan 0.000 0.447 26 D N 1.357 121.766 120.400 0.015 0.000 2.689 26 D HA -0.227 4.427 4.640 0.024 0.000 0.237 26 D C -0.211 176.115 176.300 0.043 0.000 1.148 26 D CA 0.640 54.652 54.000 0.020 0.000 0.656 26 D CB -0.931 39.861 40.800 -0.014 0.000 1.050 26 D HN 0.261 nan 8.370 nan 0.000 0.426 27 I N 1.603 122.216 120.570 0.072 0.000 2.307 27 I HA 0.112 4.296 4.170 0.024 0.000 0.289 27 I C 0.961 177.074 176.117 -0.005 0.000 1.021 27 I CA -0.819 60.502 61.300 0.036 0.000 1.224 27 I CB 1.160 39.188 38.000 0.047 0.000 1.376 27 I HN -0.082 nan 8.210 nan 0.000 0.470 28 Q N 6.240 126.051 119.800 0.019 0.000 2.364 28 Q HA 0.241 4.595 4.340 0.024 0.000 0.267 28 Q C -1.007 174.999 176.000 0.009 0.000 0.999 28 Q CA 0.324 56.135 55.803 0.012 0.000 0.886 28 Q CB 1.414 30.149 28.738 -0.006 0.000 1.243 28 Q HN 0.605 nan 8.270 nan 0.000 0.415 29 Y N -2.644 117.511 120.300 -0.242 0.000 2.677 29 Y HA 0.363 4.927 4.550 0.024 0.000 0.334 29 Y C -1.059 174.783 175.900 -0.097 0.000 1.196 29 Y CA -1.394 56.555 58.100 -0.251 0.000 1.059 29 Y CB 0.985 39.035 38.460 -0.684 0.000 1.315 29 Y HN 0.550 nan 8.280 nan 0.000 0.455 30 E N 1.583 121.766 120.200 -0.029 0.000 2.152 30 E HA 0.133 4.498 4.350 0.024 0.000 0.285 30 E C -1.233 175.395 176.600 0.046 0.000 1.043 30 E CA -0.449 55.920 56.400 -0.052 0.000 0.839 30 E CB 0.571 30.296 29.700 0.041 0.000 1.069 30 E HN 0.647 nan 8.360 nan 0.000 0.399 31 D N 4.179 124.516 120.400 -0.105 0.000 2.563 31 D HA -0.007 4.648 4.640 0.024 0.000 0.222 31 D C -0.864 175.553 176.300 0.194 0.000 1.145 31 D CA -0.171 53.901 54.000 0.120 0.000 1.001 31 D CB -0.180 40.647 40.800 0.045 0.000 1.049 31 D HN 0.477 nan 8.370 nan 0.000 0.515 32 H N 3.697 122.850 119.070 0.137 0.000 2.800 32 H HA 0.295 4.865 4.556 0.024 0.000 0.291 32 H C -0.406 174.997 175.328 0.126 0.000 1.076 32 H CA -0.329 55.786 56.048 0.111 0.000 1.452 32 H CB 0.513 30.334 29.762 0.099 0.000 1.461 32 H HN 0.224 nan 8.280 nan 0.000 0.488 33 R N 6.386 126.715 120.500 -0.286 0.000 2.343 33 R HA 0.290 4.644 4.340 0.024 0.000 0.320 33 R C 0.084 176.159 176.300 -0.375 0.000 0.956 33 R CA -0.733 55.233 56.100 -0.224 0.000 0.836 33 R CB 1.657 31.944 30.300 -0.021 0.000 1.151 33 R HN 0.583 nan 8.270 nan 0.000 0.450 34 I N -1.373 119.018 120.570 -0.299 0.000 2.677 34 I HA 0.382 4.567 4.170 0.024 0.000 0.305 34 I C -0.128 176.020 176.117 0.051 0.000 0.988 34 I CA -0.809 60.416 61.300 -0.125 0.000 1.260 34 I CB 1.258 39.257 38.000 -0.003 0.000 1.410 34 I HN 0.441 nan 8.210 nan 0.000 0.523 35 E N 3.353 123.606 120.200 0.089 0.000 2.360 35 E HA 0.057 4.422 4.350 0.024 0.000 0.269 35 E C 0.116 176.819 176.600 0.170 0.000 1.022 35 E CA -0.217 56.243 56.400 0.100 0.000 0.887 35 E CB 1.025 30.774 29.700 0.082 0.000 0.990 35 E HN 0.617 nan 8.360 nan 0.000 0.426 36 Q N 1.493 121.354 119.800 0.101 0.000 2.437 36 Q HA -0.123 4.232 4.340 0.024 0.000 0.210 36 Q C 1.384 177.464 176.000 0.133 0.000 0.972 36 Q CA 0.882 56.721 55.803 0.061 0.000 0.903 36 Q CB 0.069 28.673 28.738 -0.223 0.000 0.967 36 Q HN 0.542 nan 8.270 nan 0.000 0.486 37 A N 0.437 123.324 122.820 0.111 0.000 2.275 37 A HA -0.031 4.303 4.320 0.024 0.000 0.212 37 A C 0.915 178.575 177.584 0.127 0.000 1.201 37 A CA 0.412 52.509 52.037 0.100 0.000 0.843 37 A CB 0.367 19.403 19.000 0.060 0.000 0.873 37 A HN 0.101 nan 8.150 nan 0.000 0.492 38 D N -1.923 118.585 120.400 0.180 0.000 2.407 38 D HA -0.019 4.635 4.640 0.024 0.000 0.208 38 D C 1.318 177.770 176.300 0.253 0.000 1.083 38 D CA -0.293 53.814 54.000 0.178 0.000 0.844 38 D CB -0.234 40.666 40.800 0.166 0.000 0.967 38 D HN 0.726 nan 8.370 nan 0.000 0.506 39 W N 2.453 123.830 121.300 0.127 0.000 2.355 39 W HA -0.110 4.565 4.660 0.025 0.000 0.309 39 W C -1.300 175.284 176.519 0.107 0.000 1.206 39 W CA 0.899 58.339 57.345 0.159 0.000 1.284 39 W CB -0.967 28.686 29.460 0.322 0.000 1.145 39 W HN -0.033 nan 8.180 nan 0.000 0.502 40 P HA -0.300 nan 4.420 nan 0.000 0.219 40 P C 1.308 178.435 177.300 -0.289 0.000 1.158 40 P CA 3.378 66.327 63.100 -0.251 0.000 0.895 40 P CB -0.531 31.129 31.700 -0.066 0.000 0.792 41 E N -0.850 119.252 120.200 -0.164 0.000 2.112 41 E HA -0.071 4.294 4.350 0.024 0.000 0.190 41 E C 2.015 178.515 176.600 -0.166 0.000 0.979 41 E CA 0.754 57.075 56.400 -0.131 0.000 0.814 41 E CB -0.998 28.673 29.700 -0.049 0.000 0.762 41 E HN 0.207 nan 8.360 nan 0.000 0.460 42 I N 1.725 122.197 120.570 -0.163 0.000 2.286 42 I HA -0.237 3.948 4.170 0.024 0.000 0.248 42 I C 2.763 178.696 176.117 -0.306 0.000 1.115 42 I CA 1.225 62.462 61.300 -0.105 0.000 1.392 42 I CB -0.355 37.738 38.000 0.156 0.000 1.065 42 I HN 0.097 nan 8.210 nan 0.000 0.418 43 K N 1.158 121.064 120.400 -0.824 0.000 2.059 43 K HA -0.226 4.109 4.320 0.024 0.000 0.212 43 K C 2.248 178.647 176.600 -0.335 0.000 1.050 43 K CA 2.100 57.852 56.287 -0.892 0.000 0.927 43 K CB -0.048 31.745 32.500 -1.179 0.000 0.714 43 K HN 0.182 nan 8.250 nan 0.000 0.447 44 S N 0.075 115.618 115.700 -0.261 0.000 2.383 44 S HA -0.142 4.342 4.470 0.024 0.000 0.229 44 S C 1.898 176.435 174.600 -0.105 0.000 1.030 44 S CA 1.853 59.963 58.200 -0.151 0.000 1.002 44 S CB -0.511 62.614 63.200 -0.125 0.000 0.829 44 S HN 0.683 nan 8.310 nan 0.000 0.467 45 T N 0.616 115.117 114.554 -0.089 0.000 2.915 45 T HA 0.090 4.455 4.350 0.024 0.000 0.269 45 T C 0.626 175.306 174.700 -0.034 0.000 1.071 45 T CA 0.426 62.497 62.100 -0.049 0.000 1.132 45 T CB -0.618 68.237 68.868 -0.022 0.000 0.878 45 T HN 0.224 nan 8.240 nan 0.000 0.479 46 L N 2.854 124.063 121.223 -0.024 0.000 2.313 46 L HA 0.263 4.617 4.340 0.024 0.000 0.282 46 L C -1.047 175.788 176.870 -0.057 0.000 1.092 46 L CA -2.118 52.729 54.840 0.011 0.000 0.831 46 L CB 0.713 42.835 42.059 0.105 0.000 1.159 46 L HN -0.037 nan 8.230 nan 0.000 0.442 47 P HA -0.222 nan 4.420 nan 0.000 0.217 47 P C 0.884 177.863 177.300 -0.537 0.000 1.148 47 P CA 1.848 64.763 63.100 -0.309 0.000 0.834 47 P CB 0.105 31.627 31.700 -0.297 0.000 0.783 48 F N -2.499 117.373 119.950 -0.130 0.000 2.706 48 F HA 0.401 4.942 4.527 0.025 0.000 0.313 48 F C 1.638 177.441 175.800 0.006 0.000 1.096 48 F CA 0.300 58.237 58.000 -0.105 0.000 1.219 48 F CB 0.118 38.970 39.000 -0.246 0.000 1.051 48 F HN -0.044 nan 8.300 nan 0.000 0.568 49 G N 1.098 109.990 108.800 0.154 0.000 2.187 49 G HA2 -0.267 3.707 3.960 0.024 0.000 0.261 49 G HA3 -0.267 3.707 3.960 0.024 0.000 0.261 49 G C 0.064 175.212 174.900 0.415 0.000 1.000 49 G CA 0.217 45.432 45.100 0.192 0.000 0.718 49 G HN 0.147 nan 8.290 nan 0.000 0.519 50 K N -0.093 120.543 120.400 0.393 0.000 2.385 50 K HA 0.757 5.091 4.320 0.024 0.000 0.248 50 K C 0.508 177.265 176.600 0.260 0.000 0.955 50 K CA -0.874 55.633 56.287 0.367 0.000 0.816 50 K CB 2.245 34.903 32.500 0.263 0.000 1.250 50 K HN 0.541 nan 8.250 nan 0.000 0.434 51 I N -1.334 119.274 120.570 0.063 0.000 2.797 51 I HA 0.593 4.777 4.170 0.024 0.000 0.307 51 I C -2.370 173.835 176.117 0.147 0.000 1.033 51 I CA -2.595 58.721 61.300 0.027 0.000 1.071 51 I CB 2.014 39.855 38.000 -0.266 0.000 1.255 51 I HN 0.254 nan 8.210 nan 0.000 0.445 52 P HA 0.376 nan 4.420 nan 0.000 0.276 52 P C -0.845 176.503 177.300 0.080 0.000 1.244 52 P CA -0.156 62.978 63.100 0.057 0.000 0.801 52 P CB 1.468 33.076 31.700 -0.153 0.000 1.006 53 I N -1.014 119.623 120.570 0.112 0.000 2.740 53 I HA 0.673 4.857 4.170 0.024 0.000 0.303 53 I C -1.332 174.861 176.117 0.127 0.000 1.044 53 I CA -1.531 59.850 61.300 0.135 0.000 1.064 53 I CB 2.204 40.303 38.000 0.165 0.000 1.249 53 I HN 0.090 nan 8.210 nan 0.000 0.433 54 L N 3.894 125.191 121.223 0.124 0.000 2.372 54 L HA 0.508 4.863 4.340 0.024 0.000 0.274 54 L C -0.807 176.164 176.870 0.168 0.000 0.988 54 L CA 0.066 55.004 54.840 0.164 0.000 0.833 54 L CB 1.739 43.889 42.059 0.151 0.000 1.236 54 L HN 0.670 nan 8.230 nan 0.000 0.410 55 E N 4.460 124.767 120.200 0.179 0.000 2.167 55 E HA 0.451 4.815 4.350 0.024 0.000 0.284 55 E C -1.102 175.580 176.600 0.137 0.000 1.016 55 E CA -0.558 55.919 56.400 0.129 0.000 0.817 55 E CB 1.857 31.614 29.700 0.096 0.000 1.080 55 E HN 0.389 nan 8.360 nan 0.000 0.397 56 V N 3.956 123.920 119.914 0.084 0.000 2.325 56 V HA 0.088 4.222 4.120 0.024 0.000 0.280 56 V C -0.573 175.493 176.094 -0.046 0.000 1.016 56 V CA -0.871 61.430 62.300 0.002 0.000 0.818 56 V CB 0.965 32.843 31.823 0.092 0.000 1.019 56 V HN 0.749 nan 8.190 nan 0.000 0.434 57 D N 4.462 124.807 120.400 -0.091 0.000 2.746 57 D HA -0.180 4.474 4.640 0.024 0.000 0.241 57 D C 1.385 177.668 176.300 -0.028 0.000 1.140 57 D CA 1.715 55.676 54.000 -0.065 0.000 0.707 57 D CB -1.120 39.642 40.800 -0.065 0.000 1.034 57 D HN 1.284 nan 8.370 nan 0.000 0.423 58 G N -1.155 107.636 108.800 -0.015 0.000 2.377 58 G HA2 -0.367 3.608 3.960 0.024 0.000 0.250 58 G HA3 -0.367 3.608 3.960 0.024 0.000 0.250 58 G C 0.356 175.262 174.900 0.011 0.000 1.039 58 G CA 0.479 45.578 45.100 -0.001 0.000 0.625 58 G HN 0.630 nan 8.290 nan 0.000 0.526 59 L N 3.042 124.270 121.223 0.008 0.000 2.410 59 L HA 0.593 4.948 4.340 0.024 0.000 0.273 59 L C 0.566 177.457 176.870 0.035 0.000 1.144 59 L CA 0.394 55.243 54.840 0.015 0.000 0.863 59 L CB 0.758 42.818 42.059 0.001 0.000 1.140 59 L HN 0.174 nan 8.230 nan 0.000 0.463 60 T N 6.762 121.344 114.554 0.048 0.000 2.817 60 T HA 0.515 4.879 4.350 0.024 0.000 0.293 60 T C -0.083 174.672 174.700 0.091 0.000 0.964 60 T CA -0.278 61.868 62.100 0.078 0.000 1.085 60 T CB 0.437 69.356 68.868 0.085 0.000 0.921 60 T HN 0.433 nan 8.240 nan 0.000 0.502 61 L N 4.383 125.663 121.223 0.096 0.000 2.354 61 L HA 0.624 4.979 4.340 0.024 0.000 0.269 61 L C 0.228 177.182 176.870 0.141 0.000 1.005 61 L CA -1.173 53.710 54.840 0.071 0.000 0.819 61 L CB 1.685 43.724 42.059 -0.034 0.000 1.311 61 L HN 0.774 nan 8.230 nan 0.000 0.423 62 H N 1.707 120.784 119.070 0.012 0.000 2.908 62 H HA 0.498 5.069 4.556 0.025 0.000 0.350 62 H C -1.424 173.884 175.328 -0.033 0.000 1.217 62 H CA -0.789 55.272 56.048 0.021 0.000 1.168 62 H CB 1.967 31.779 29.762 0.083 0.000 1.891 62 H HN 0.535 nan 8.280 nan 0.000 0.566 63 Q N 0.704 120.463 119.800 -0.070 0.000 2.418 63 Q HA -0.143 4.212 4.340 0.024 0.000 0.290 63 Q C 1.135 177.052 176.000 -0.138 0.000 1.266 63 Q CA 0.806 56.529 55.803 -0.135 0.000 0.732 63 Q CB -1.144 27.432 28.738 -0.269 0.000 0.850 63 Q HN 1.025 nan 8.270 nan 0.000 0.314 64 S N 1.479 117.114 115.700 -0.108 0.000 2.387 64 S HA -0.187 4.297 4.470 0.024 0.000 0.230 64 S C 1.635 176.120 174.600 -0.192 0.000 1.035 64 S CA 1.725 59.833 58.200 -0.154 0.000 1.014 64 S CB -0.065 63.047 63.200 -0.146 0.000 0.836 64 S HN 0.609 nan 8.310 nan 0.000 0.466 65 L N 0.988 122.124 121.223 -0.146 0.000 2.209 65 L HA 0.174 4.529 4.340 0.024 0.000 0.207 65 L C 3.187 179.967 176.870 -0.149 0.000 1.094 65 L CA 0.807 55.577 54.840 -0.116 0.000 0.790 65 L CB -0.882 41.168 42.059 -0.016 0.000 0.932 65 L HN 0.446 nan 8.230 nan 0.000 0.447 66 A N 0.812 123.542 122.820 -0.149 0.000 1.902 66 A HA -0.163 4.171 4.320 0.024 0.000 0.217 66 A C 2.229 179.705 177.584 -0.180 0.000 1.181 66 A CA 1.473 53.417 52.037 -0.156 0.000 0.623 66 A CB -0.580 18.299 19.000 -0.201 0.000 0.818 66 A HN 0.310 nan 8.150 nan 0.000 0.443 67 I N -0.274 120.172 120.570 -0.206 0.000 2.142 67 I HA -0.273 3.911 4.170 0.024 0.000 0.240 67 I C 3.016 178.951 176.117 -0.303 0.000 1.078 67 I CA 1.077 62.266 61.300 -0.186 0.000 1.343 67 I CB -0.424 37.468 38.000 -0.181 0.000 1.046 67 I HN 0.348 nan 8.210 nan 0.000 0.405 68 A N 0.758 123.287 122.820 -0.484 0.000 1.917 68 A HA -0.292 4.043 4.320 0.024 0.000 0.219 68 A C 2.433 179.368 177.584 -1.082 0.000 1.182 68 A CA 2.164 53.705 52.037 -0.827 0.000 0.633 68 A CB -0.758 17.641 19.000 -1.001 0.000 0.819 68 A HN 0.380 nan 8.150 nan 0.000 0.448 69 R N -2.105 117.862 120.500 -0.888 0.000 2.081 69 R HA -0.195 4.160 4.340 0.024 0.000 0.235 69 R C 2.112 178.224 176.300 -0.314 0.000 1.131 69 R CA 1.924 57.680 56.100 -0.574 0.000 0.960 69 R CB -0.540 29.678 30.300 -0.137 0.000 0.856 69 R HN 0.620 nan 8.270 nan 0.000 0.436 70 Y N 1.160 121.268 120.300 -0.320 0.000 2.128 70 Y HA -0.199 4.368 4.550 0.027 0.000 0.284 70 Y C 1.776 177.545 175.900 -0.218 0.000 1.154 70 Y CA 1.805 59.780 58.100 -0.209 0.000 1.149 70 Y CB -0.339 38.026 38.460 -0.159 0.000 0.976 70 Y HN 0.050 nan 8.280 nan 0.000 0.505 71 L N -0.302 120.687 121.223 -0.389 0.000 2.201 71 L HA -0.161 4.194 4.340 0.024 0.000 0.212 71 L C 2.234 178.861 176.870 -0.404 0.000 1.105 71 L CA 1.775 56.343 54.840 -0.455 0.000 0.775 71 L CB -0.782 40.994 42.059 -0.473 0.000 0.913 71 L HN 0.419 nan 8.230 nan 0.000 0.440 72 T N -4.276 110.013 114.554 -0.441 0.000 3.065 72 T HA -0.006 4.358 4.350 0.024 0.000 0.252 72 T C 0.934 175.509 174.700 -0.209 0.000 1.099 72 T CA -0.270 61.629 62.100 -0.334 0.000 1.063 72 T CB 0.071 68.652 68.868 -0.480 0.000 0.948 72 T HN 0.040 nan 8.240 nan 0.000 0.506 73 K N 2.057 122.324 120.400 -0.222 0.000 2.489 73 K HA 0.001 4.336 4.320 0.024 0.000 0.278 73 K C -0.012 176.517 176.600 -0.119 0.000 1.000 73 K CA 0.215 56.420 56.287 -0.136 0.000 1.012 73 K CB 0.076 32.493 32.500 -0.137 0.000 0.903 73 K HN 0.201 nan 8.250 nan 0.000 0.485 74 N N 0.758 119.417 118.700 -0.069 0.000 2.850 74 N HA -0.168 4.587 4.740 0.024 0.000 0.249 74 N C -0.382 175.102 175.510 -0.044 0.000 1.060 74 N CA 1.600 54.619 53.050 -0.052 0.000 0.825 74 N CB -1.515 36.937 38.487 -0.059 0.000 1.132 74 N HN 0.855 nan 8.380 nan 0.000 0.564 75 T N -3.072 111.456 114.554 -0.043 0.000 2.883 75 T HA 0.442 4.806 4.350 0.024 0.000 0.284 75 T C 0.917 175.614 174.700 -0.005 0.000 1.041 75 T CA -0.173 61.917 62.100 -0.017 0.000 1.007 75 T CB 1.911 70.770 68.868 -0.014 0.000 1.220 75 T HN 0.010 nan 8.240 nan 0.000 0.552 76 D N 0.120 120.537 120.400 0.029 0.000 2.363 76 D HA -0.028 4.626 4.640 0.024 0.000 0.226 76 D C 1.526 177.785 176.300 -0.068 0.000 1.020 76 D CA 0.316 54.319 54.000 0.006 0.000 0.892 76 D CB -0.250 40.581 40.800 0.053 0.000 0.900 76 D HN 0.515 nan 8.370 nan 0.000 0.531 77 L N 0.044 121.221 121.223 -0.077 0.000 2.509 77 L HA 0.249 4.604 4.340 0.024 0.000 0.222 77 L C 1.422 178.302 176.870 0.017 0.000 1.123 77 L CA -0.171 54.572 54.840 -0.163 0.000 0.856 77 L CB -0.058 41.876 42.059 -0.209 0.000 0.985 77 L HN -0.018 nan 8.230 nan 0.000 0.456 78 A N 0.128 122.965 122.820 0.029 0.000 2.287 78 A HA 0.544 4.879 4.320 0.024 0.000 0.273 78 A C 0.698 178.292 177.584 0.017 0.000 1.091 78 A CA 0.093 52.184 52.037 0.089 0.000 0.817 78 A CB 0.108 19.131 19.000 0.040 0.000 1.069 78 A HN 0.192 nan 8.150 nan 0.000 0.492 79 G N -0.460 108.354 108.800 0.022 0.000 2.554 79 G HA2 0.194 4.168 3.960 0.024 0.000 0.238 79 G HA3 0.194 4.168 3.960 0.024 0.000 0.238 79 G C 0.353 175.248 174.900 -0.008 0.000 1.259 79 G CA 0.029 45.124 45.100 -0.008 0.000 0.843 79 G HN 0.849 nan 8.290 nan 0.000 0.582 80 N N -1.033 117.661 118.700 -0.011 0.000 2.457 80 N HA 0.035 4.790 4.740 0.024 0.000 0.180 80 N C 0.994 176.502 175.510 -0.003 0.000 1.050 80 N CA 1.021 54.066 53.050 -0.009 0.000 0.906 80 N CB 0.237 38.718 38.487 -0.009 0.000 0.968 80 N HN 0.661 nan 8.380 nan 0.000 0.445 81 T N -3.314 111.240 114.554 -0.001 0.000 2.838 81 T HA 0.283 4.647 4.350 0.024 0.000 0.292 81 T C 0.483 175.175 174.700 -0.014 0.000 1.113 81 T CA -0.829 61.269 62.100 -0.004 0.000 1.008 81 T CB 1.900 70.768 68.868 -0.000 0.000 1.259 81 T HN -0.143 nan 8.240 nan 0.000 0.520 82 E N -0.300 119.887 120.200 -0.021 0.000 2.110 82 E HA -0.111 4.254 4.350 0.024 0.000 0.193 82 E C 1.739 178.299 176.600 -0.066 0.000 0.988 82 E CA 1.062 57.443 56.400 -0.032 0.000 0.804 82 E CB -0.218 29.466 29.700 -0.028 0.000 0.745 82 E HN 0.545 nan 8.360 nan 0.000 0.458 83 M N 1.315 120.869 119.600 -0.078 0.000 2.132 83 M HA -0.149 4.346 4.480 0.024 0.000 0.263 83 M C 1.645 177.805 176.300 -0.234 0.000 1.065 83 M CA 1.691 56.893 55.300 -0.162 0.000 1.122 83 M CB 0.019 32.558 32.600 -0.102 0.000 1.365 83 M HN -0.037 nan 8.290 nan 0.000 0.411 84 E N -0.618 119.548 120.200 -0.056 0.000 2.110 84 E HA -0.252 4.113 4.350 0.024 0.000 0.193 84 E C 2.061 178.657 176.600 -0.007 0.000 0.988 84 E CA 1.518 57.944 56.400 0.042 0.000 0.804 84 E CB -0.229 29.503 29.700 0.054 0.000 0.745 84 E HN 0.674 nan 8.360 nan 0.000 0.458 85 Q N 0.069 119.850 119.800 -0.032 0.000 2.096 85 Q HA -0.198 4.156 4.340 0.024 0.000 0.204 85 Q C 2.410 178.379 176.000 -0.051 0.000 0.982 85 Q CA 1.423 57.215 55.803 -0.018 0.000 0.850 85 Q CB -0.365 28.375 28.738 0.004 0.000 0.901 85 Q HN 0.322 nan 8.270 nan 0.000 0.422 86 C N 0.469 119.700 119.300 -0.115 0.000 2.429 86 C HA -0.164 4.311 4.460 0.024 0.000 0.277 86 C C 2.477 177.395 174.990 -0.120 0.000 1.262 86 C CA 0.769 59.699 59.018 -0.147 0.000 1.733 86 C CB -0.905 26.699 27.740 -0.227 0.000 2.010 86 C HN 0.539 nan 8.230 nan 0.000 0.483 87 H N -0.233 118.821 119.070 -0.027 0.000 2.389 87 H HA -0.040 4.530 4.556 0.023 0.000 0.299 87 H C 2.382 177.659 175.328 -0.085 0.000 1.081 87 H CA 1.863 57.899 56.048 -0.020 0.000 1.345 87 H CB -0.844 28.944 29.762 0.043 0.000 1.393 87 H HN 0.400 nan 8.280 nan 0.000 0.520 88 V N 1.598 121.501 119.914 -0.018 0.000 2.233 88 V HA -0.254 3.880 4.120 0.024 0.000 0.247 88 V C 2.139 178.046 176.094 -0.312 0.000 1.050 88 V CA 2.161 64.326 62.300 -0.225 0.000 1.010 88 V CB -0.403 31.236 31.823 -0.307 0.000 0.637 88 V HN 0.324 nan 8.190 nan 0.000 0.444 89 D N 0.313 120.592 120.400 -0.202 0.000 2.116 89 D HA -0.190 4.464 4.640 0.024 0.000 0.193 89 D C 2.196 178.421 176.300 -0.126 0.000 0.998 89 D CA 1.865 55.775 54.000 -0.150 0.000 0.836 89 D CB -0.507 40.268 40.800 -0.042 0.000 0.951 89 D HN 0.452 nan 8.370 nan 0.000 0.449 90 A N 0.971 123.739 122.820 -0.086 0.000 1.883 90 A HA -0.170 4.165 4.320 0.024 0.000 0.217 90 A C 2.220 179.737 177.584 -0.111 0.000 1.186 90 A CA 1.062 53.056 52.037 -0.072 0.000 0.624 90 A CB -0.540 18.439 19.000 -0.034 0.000 0.822 90 A HN 0.135 nan 8.150 nan 0.000 0.444 91 I N -0.121 120.360 120.570 -0.148 0.000 2.226 91 I HA -0.167 4.017 4.170 0.024 0.000 0.245 91 I C 2.554 178.622 176.117 -0.082 0.000 1.100 91 I CA 1.094 62.293 61.300 -0.168 0.000 1.374 91 I CB -1.411 36.487 38.000 -0.170 0.000 1.057 91 I HN 0.132 nan 8.210 nan 0.000 0.413 92 V N 1.208 121.031 119.914 -0.152 0.000 2.287 92 V HA -0.290 3.845 4.120 0.024 0.000 0.248 92 V C 2.200 178.310 176.094 0.027 0.000 1.053 92 V CA 2.064 64.293 62.300 -0.117 0.000 1.027 92 V CB -0.663 30.854 31.823 -0.510 0.000 0.646 92 V HN 0.310 nan 8.190 nan 0.000 0.447 93 D N -0.470 119.918 120.400 -0.021 0.000 2.178 93 D HA -0.120 4.534 4.640 0.024 0.000 0.201 93 D C 2.291 178.631 176.300 0.067 0.000 0.980 93 D CA 1.590 55.610 54.000 0.032 0.000 0.842 93 D CB -0.340 40.463 40.800 0.005 0.000 0.948 93 D HN 0.380 nan 8.370 nan 0.000 0.472 94 T N 0.667 115.239 114.554 0.030 0.000 2.746 94 T HA -0.058 4.306 4.350 0.024 0.000 0.267 94 T C 2.153 176.922 174.700 0.116 0.000 1.039 94 T CA 0.577 62.696 62.100 0.031 0.000 1.142 94 T CB -0.166 68.666 68.868 -0.060 0.000 0.866 94 T HN 0.120 nan 8.240 nan 0.000 0.444 95 L N 0.551 121.872 121.223 0.164 0.000 2.056 95 L HA -0.075 4.280 4.340 0.024 0.000 0.207 95 L C 2.515 179.574 176.870 0.314 0.000 1.078 95 L CA 1.340 56.331 54.840 0.251 0.000 0.749 95 L CB -0.455 41.773 42.059 0.280 0.000 0.901 95 L HN 0.195 nan 8.230 nan 0.000 0.433 96 D N -0.172 120.445 120.400 0.362 0.000 2.144 96 D HA -0.195 4.459 4.640 0.024 0.000 0.200 96 D C 1.742 178.191 176.300 0.249 0.000 0.978 96 D CA 1.017 55.227 54.000 0.350 0.000 0.833 96 D CB 0.107 41.089 40.800 0.302 0.000 0.961 96 D HN 0.163 nan 8.370 nan 0.000 0.470 97 D N -0.658 119.863 120.400 0.201 0.000 2.116 97 D HA -0.189 4.465 4.640 0.024 0.000 0.193 97 D C 1.732 178.148 176.300 0.193 0.000 0.998 97 D CA 0.662 54.757 54.000 0.159 0.000 0.836 97 D CB -0.478 40.396 40.800 0.122 0.000 0.951 97 D HN 0.247 nan 8.370 nan 0.000 0.449 98 F N 1.032 121.039 119.950 0.095 0.000 2.102 98 F HA -0.164 4.377 4.527 0.024 0.000 0.298 98 F C 2.183 178.103 175.800 0.200 0.000 1.105 98 F CA 1.151 59.205 58.000 0.091 0.000 1.239 98 F CB -0.208 38.856 39.000 0.107 0.000 0.991 98 F HN -0.159 nan 8.300 nan 0.000 0.474 99 M N -0.544 119.207 119.600 0.251 0.000 2.358 99 M HA -0.128 4.366 4.480 0.024 0.000 0.264 99 M C 2.127 178.680 176.300 0.422 0.000 1.064 99 M CA 1.075 56.579 55.300 0.339 0.000 1.093 99 M CB -1.675 31.104 32.600 0.298 0.000 1.401 99 M HN 0.081 nan 8.290 nan 0.000 0.440 100 S N -0.506 115.342 115.700 0.248 0.000 2.496 100 S HA -0.041 4.444 4.470 0.024 0.000 0.224 100 S C 1.966 176.597 174.600 0.051 0.000 0.996 100 S CA 0.278 58.611 58.200 0.223 0.000 0.927 100 S CB -0.238 63.063 63.200 0.168 0.000 0.774 100 S HN 0.514 nan 8.310 nan 0.000 0.524 101 C N 1.029 120.245 119.300 -0.139 0.000 2.448 101 C HA 0.167 4.641 4.460 0.024 0.000 0.280 101 C C 0.804 175.443 174.990 -0.585 0.000 1.398 101 C CA -0.433 58.373 59.018 -0.354 0.000 1.774 101 C CB -1.440 26.011 27.740 -0.483 0.000 1.888 101 C HN 0.417 nan 8.230 nan 0.000 0.519 102 F N 2.770 122.286 119.950 -0.723 0.000 2.543 102 F HA 0.198 4.739 4.527 0.024 0.000 0.375 102 F C -1.367 173.828 175.800 -1.008 0.000 1.075 102 F CA -1.928 55.301 58.000 -1.286 0.000 1.225 102 F CB 0.088 37.779 39.000 -2.182 0.000 1.099 102 F HN 0.079 nan 8.300 nan 0.000 0.561 103 P HA -0.078 nan 4.420 nan 0.000 0.231 103 P C -0.824 176.540 177.300 0.106 0.000 1.756 103 P CA -0.171 62.857 63.100 -0.121 0.000 0.990 103 P CB -0.634 31.050 31.700 -0.026 0.000 1.973 104 W N 1.815 123.263 121.300 0.247 0.000 2.293 104 W HA 0.223 4.898 4.660 0.024 0.000 0.342 104 W C 1.257 177.876 176.519 0.166 0.000 1.274 104 W CA -0.121 57.380 57.345 0.261 0.000 1.290 104 W CB -0.183 29.390 29.460 0.187 0.000 1.176 104 W HN 0.331 nan 8.180 nan 0.000 0.570 116 F N 1.880 121.741 119.950 -0.149 0.000 2.046 116 F HA -0.136 4.405 4.527 0.024 0.000 0.297 116 F C 2.056 177.833 175.800 -0.038 0.000 1.123 116 F CA 2.602 60.532 58.000 -0.117 0.000 1.199 116 F CB -0.549 38.356 39.000 -0.157 0.000 0.972 116 F HN 0.299 nan 8.300 nan 0.000 0.474 117 N N 0.190 119.010 118.700 0.201 0.000 2.094 117 N HA -0.215 4.540 4.740 0.024 0.000 0.191 117 N C 1.654 177.229 175.510 0.109 0.000 1.023 117 N CA 1.782 54.923 53.050 0.152 0.000 0.857 117 N CB -0.521 38.038 38.487 0.120 0.000 1.013 117 N HN 0.484 nan 8.380 nan 0.000 0.426 118 E N 1.085 121.316 120.200 0.052 0.000 2.077 118 E HA -0.096 4.268 4.350 0.024 0.000 0.193 118 E C 2.247 178.885 176.600 0.064 0.000 0.989 118 E CA 0.677 57.100 56.400 0.039 0.000 0.800 118 E CB -0.111 29.573 29.700 -0.026 0.000 0.746 118 E HN 0.308 nan 8.360 nan 0.000 0.452 119 L N 0.546 121.722 121.223 -0.078 0.000 2.046 119 L HA -0.202 4.153 4.340 0.024 0.000 0.208 119 L C 2.445 179.403 176.870 0.146 0.000 1.077 119 L CA 0.936 55.684 54.840 -0.154 0.000 0.747 119 L CB -0.328 41.193 42.059 -0.896 0.000 0.896 119 L HN 0.166 nan 8.230 nan 0.000 0.432 120 L N -1.108 120.232 121.223 0.195 0.000 2.005 120 L HA -0.160 4.194 4.340 0.024 0.000 0.207 120 L C 2.581 179.600 176.870 0.248 0.000 1.072 120 L CA 1.536 56.570 54.840 0.323 0.000 0.744 120 L CB -0.802 41.446 42.059 0.316 0.000 0.895 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 T N -1.845 112.833 114.554 0.206 0.000 2.857 121 T HA -0.183 4.181 4.350 0.024 0.000 0.266 121 T C 1.548 176.368 174.700 0.199 0.000 1.048 121 T CA 1.300 63.507 62.100 0.179 0.000 1.139 121 T CB -0.202 68.761 68.868 0.158 0.000 0.874 121 T HN 0.270 nan 8.240 nan 0.000 0.455 122 Y N 1.733 122.092 120.300 0.099 0.000 2.314 122 Y HA 0.170 4.735 4.550 0.025 0.000 0.294 122 Y C 1.972 177.987 175.900 0.191 0.000 1.139 122 Y CA 0.808 58.981 58.100 0.121 0.000 1.162 122 Y CB -0.120 38.397 38.460 0.095 0.000 1.121 122 Y HN 0.070 nan 8.280 nan 0.000 0.529 123 N N 0.397 119.198 118.700 0.169 0.000 2.250 123 N HA -0.020 4.734 4.740 0.024 0.000 0.181 123 N C 1.898 177.365 175.510 -0.071 0.000 1.017 123 N CA 1.214 54.320 53.050 0.094 0.000 0.866 123 N CB -0.511 38.140 38.487 0.273 0.000 0.985 123 N HN 0.425 nan 8.380 nan 0.000 0.429 124 A N 1.623 124.438 122.820 -0.007 0.000 1.892 124 A HA -0.107 4.228 4.320 0.024 0.000 0.218 124 A C -0.186 177.291 177.584 -0.178 0.000 1.188 124 A CA 1.540 53.478 52.037 -0.164 0.000 0.631 124 A CB -1.609 17.493 19.000 0.169 0.000 0.822 124 A HN 0.196 nan 8.150 nan 0.000 0.447 125 P HA -0.172 nan 4.420 nan 0.000 0.215 125 P C 0.727 177.847 177.300 -0.301 0.000 1.157 125 P CA 1.820 64.785 63.100 -0.225 0.000 0.874 125 P CB -0.273 31.234 31.700 -0.322 0.000 0.790 126 H N -1.624 117.332 119.070 -0.188 0.000 2.387 126 H HA -0.076 4.494 4.556 0.024 0.000 0.299 126 H C 1.836 177.036 175.328 -0.212 0.000 1.090 126 H CA 0.797 56.733 56.048 -0.188 0.000 1.332 126 H CB -1.026 28.606 29.762 -0.216 0.000 1.386 126 H HN 0.018 nan 8.280 nan 0.000 0.516 127 L N 0.025 121.142 121.223 -0.177 0.000 2.046 127 L HA -0.162 4.192 4.340 0.024 0.000 0.208 127 L C 1.826 178.556 176.870 -0.232 0.000 1.077 127 L CA 1.599 56.289 54.840 -0.250 0.000 0.747 127 L CB -0.384 41.402 42.059 -0.454 0.000 0.896 127 L HN 0.227 nan 8.230 nan 0.000 0.432 128 M N -1.141 118.312 119.600 -0.245 0.000 2.117 128 M HA -0.188 4.306 4.480 0.024 0.000 0.262 128 M C 2.331 178.323 176.300 -0.513 0.000 1.065 128 M CA 1.583 56.664 55.300 -0.365 0.000 1.114 128 M CB -1.371 31.001 32.600 -0.380 0.000 1.361 128 M HN 0.380 nan 8.290 nan 0.000 0.408 129 Q N 1.084 120.686 119.800 -0.331 0.000 2.050 129 Q HA -0.148 4.206 4.340 0.024 0.000 0.202 129 Q C 1.499 177.419 176.000 -0.133 0.000 0.980 129 Q CA 1.821 57.523 55.803 -0.169 0.000 0.840 129 Q CB -0.275 28.448 28.738 -0.025 0.000 0.898 129 Q HN 0.396 nan 8.270 nan 0.000 0.424 130 D N -0.285 120.040 120.400 -0.126 0.000 2.123 130 D HA -0.158 4.497 4.640 0.024 0.000 0.196 130 D C 1.917 178.146 176.300 -0.118 0.000 0.992 130 D CA 1.168 55.108 54.000 -0.101 0.000 0.833 130 D CB -0.202 40.533 40.800 -0.109 0.000 0.954 130 D HN 0.297 nan 8.370 nan 0.000 0.455 131 L N 0.593 121.693 121.223 -0.205 0.000 2.046 131 L HA -0.164 4.191 4.340 0.024 0.000 0.208 131 L C 2.238 178.986 176.870 -0.203 0.000 1.077 131 L CA 1.040 55.731 54.840 -0.248 0.000 0.747 131 L CB -0.300 41.490 42.059 -0.448 0.000 0.896 131 L HN -0.038 nan 8.230 nan 0.000 0.432 132 D N -0.391 119.868 120.400 -0.234 0.000 2.097 132 D HA -0.156 4.498 4.640 0.024 0.000 0.195 132 D C 2.034 178.289 176.300 -0.074 0.000 0.989 132 D CA 1.703 55.614 54.000 -0.149 0.000 0.827 132 D CB 0.127 40.878 40.800 -0.082 0.000 0.966 132 D HN 0.187 nan 8.370 nan 0.000 0.456 133 T N -0.500 114.026 114.554 -0.047 0.000 2.708 133 T HA -0.198 4.166 4.350 0.024 0.000 0.266 133 T C 1.750 176.438 174.700 -0.021 0.000 1.037 133 T CA 1.294 63.379 62.100 -0.025 0.000 1.146 133 T CB -0.647 68.215 68.868 -0.011 0.000 0.865 133 T HN 0.271 nan 8.240 nan 0.000 0.435 134 Y N 1.583 121.804 120.300 -0.132 0.000 2.181 134 Y HA -0.107 4.458 4.550 0.025 0.000 0.288 134 Y C 2.148 177.961 175.900 -0.146 0.000 1.146 134 Y CA 0.951 58.968 58.100 -0.139 0.000 1.164 134 Y CB -0.499 37.868 38.460 -0.154 0.000 0.982 134 Y HN 0.099 nan 8.280 nan 0.000 0.515 135 L N 0.302 121.451 121.223 -0.124 0.000 2.046 135 L HA 0.094 4.449 4.340 0.024 0.000 0.208 135 L C 1.823 178.563 176.870 -0.217 0.000 1.077 135 L CA 1.760 56.474 54.840 -0.210 0.000 0.747 135 L CB -1.276 40.688 42.059 -0.157 0.000 0.896 135 L HN 0.569 nan 8.230 nan 0.000 0.432 136 G N -1.002 107.705 108.800 -0.156 0.000 2.596 136 G HA2 -0.387 3.588 3.960 0.024 0.000 0.295 136 G HA3 -0.387 3.588 3.960 0.024 0.000 0.295 136 G C 0.848 175.680 174.900 -0.114 0.000 1.240 136 G CA 0.222 45.246 45.100 -0.127 0.000 0.985 136 G HN 0.917 nan 8.290 nan 0.000 0.555 137 G N 0.307 109.043 108.800 -0.108 0.000 3.088 137 G HA2 0.375 4.350 3.960 0.024 0.000 0.212 137 G HA3 0.375 4.350 3.960 0.024 0.000 0.212 137 G C 0.873 175.708 174.900 -0.109 0.000 1.173 137 G CA 0.660 45.703 45.100 -0.095 0.000 0.779 137 G HN 0.679 nan 8.290 nan 0.000 0.540 138 R N 0.025 120.448 120.500 -0.129 0.000 2.738 138 R HA 0.166 4.521 4.340 0.024 0.000 0.268 138 R C 1.016 177.222 176.300 -0.156 0.000 1.062 138 R CA -0.133 55.893 56.100 -0.123 0.000 1.158 138 R CB 0.989 31.212 30.300 -0.127 0.000 1.046 138 R HN 0.257 nan 8.270 nan 0.000 0.493 139 E N 1.193 121.281 120.200 -0.186 0.000 2.076 139 E HA -0.077 4.288 4.350 0.024 0.000 0.190 139 E C -0.374 175.895 176.600 -0.552 0.000 0.979 139 E CA 0.905 57.050 56.400 -0.425 0.000 0.807 139 E CB 0.271 29.669 29.700 -0.504 0.000 0.761 139 E HN 0.388 nan 8.360 nan 0.000 0.454 140 W N -0.791 120.489 121.300 -0.034 0.000 2.820 140 W HA 0.356 5.025 4.660 0.014 0.000 0.350 140 W C 0.779 177.261 176.519 -0.062 0.000 1.116 140 W CA -0.894 56.433 57.345 -0.030 0.000 1.146 140 W CB 0.647 30.091 29.460 -0.026 0.000 1.433 140 W HN -0.140 nan 8.180 nan 0.000 0.561 141 L N 1.134 122.490 121.223 0.221 0.000 2.042 141 L HA -0.087 4.267 4.340 0.024 0.000 0.210 141 L C 0.229 177.148 176.870 0.081 0.000 1.076 141 L CA 1.430 56.340 54.840 0.116 0.000 0.749 141 L CB -0.367 41.766 42.059 0.124 0.000 0.893 141 L HN 0.270 nan 8.230 nan 0.000 0.432 142 I N -1.233 119.385 120.570 0.079 0.000 2.533 142 I HA 0.553 4.737 4.170 0.024 0.000 0.290 142 I C 0.574 176.713 176.117 0.037 0.000 1.056 142 I CA -0.147 61.176 61.300 0.040 0.000 1.057 142 I CB 1.389 39.418 38.000 0.049 0.000 1.240 142 I HN 0.165 nan 8.210 nan 0.000 0.423 143 G N 5.136 113.951 108.800 0.025 0.000 2.562 143 G HA2 -0.292 3.682 3.960 0.024 0.000 0.250 143 G HA3 -0.292 3.682 3.960 0.024 0.000 0.250 143 G C 0.203 175.148 174.900 0.075 0.000 1.269 143 G CA 0.440 45.560 45.100 0.033 0.000 0.919 143 G HN 1.010 nan 8.290 nan 0.000 0.574 144 N N -0.007 118.738 118.700 0.075 0.000 2.204 144 N HA 0.373 5.127 4.740 0.024 0.000 0.219 144 N C 0.436 176.060 175.510 0.191 0.000 1.151 144 N CA 1.023 54.163 53.050 0.149 0.000 0.867 144 N CB 0.357 38.898 38.487 0.091 0.000 1.043 144 N HN 1.513 nan 8.380 nan 0.000 0.516 145 S N -1.909 113.774 115.700 -0.029 0.000 2.638 145 S HA 0.468 4.953 4.470 0.024 0.000 0.274 145 S C -0.751 173.277 174.600 -0.954 0.000 1.157 145 S CA -0.895 57.032 58.200 -0.455 0.000 0.826 145 S CB 1.492 64.540 63.200 -0.254 0.000 1.139 145 S HN -0.045 nan 8.310 nan 0.000 0.474 146 V N 2.509 121.483 119.914 -1.567 0.000 2.763 146 V HA 0.523 4.657 4.120 0.024 0.000 0.306 146 V C 0.338 175.985 176.094 -0.745 0.000 1.059 146 V CA 1.256 62.707 62.300 -1.415 0.000 1.138 146 V CB 0.533 31.457 31.823 -1.497 0.000 0.940 146 V HN 1.327 nan 8.190 nan 0.000 0.489 147 T N 4.233 118.446 114.554 -0.569 0.000 2.864 147 T HA 0.386 4.750 4.350 0.024 0.000 0.289 147 T C 0.714 175.112 174.700 -0.505 0.000 1.082 147 T CA -0.193 61.653 62.100 -0.424 0.000 1.009 147 T CB 1.356 70.066 68.868 -0.262 0.000 1.234 147 T HN 0.882 nan 8.240 nan 0.000 0.526 148 W N 0.255 121.265 121.300 -0.483 0.000 2.721 148 W HA 0.225 4.897 4.660 0.020 0.000 0.245 148 W C 1.338 177.801 176.519 -0.093 0.000 1.276 148 W CA 0.449 57.568 57.345 -0.378 0.000 1.342 148 W CB -1.507 27.818 29.460 -0.225 0.000 1.135 148 W HN 0.789 nan 8.180 nan 0.000 0.654 149 A N 1.601 124.177 122.820 -0.407 0.000 1.929 149 A HA -0.172 4.163 4.320 0.024 0.000 0.216 149 A C 1.852 179.485 177.584 0.082 0.000 1.176 149 A CA 1.709 53.597 52.037 -0.249 0.000 0.628 149 A CB -0.735 18.094 19.000 -0.286 0.000 0.816 149 A HN 0.143 nan 8.150 nan 0.000 0.444 150 D N -0.559 119.892 120.400 0.085 0.000 2.144 150 D HA -0.110 4.544 4.640 0.024 0.000 0.200 150 D C 1.575 178.166 176.300 0.485 0.000 0.978 150 D CA 1.003 55.190 54.000 0.311 0.000 0.833 150 D CB -0.316 40.676 40.800 0.319 0.000 0.961 150 D HN 0.389 nan 8.370 nan 0.000 0.470 151 F N 0.417 120.506 119.950 0.232 0.000 2.134 151 F HA -0.161 4.381 4.527 0.024 0.000 0.299 151 F C 2.366 178.265 175.800 0.165 0.000 1.097 151 F CA 0.284 58.431 58.000 0.245 0.000 1.264 151 F CB -1.312 37.840 39.000 0.253 0.000 1.001 151 F HN 0.002 nan 8.300 nan 0.000 0.479 152 Y N -0.408 120.041 120.300 0.249 0.000 2.293 152 Y HA -0.233 4.330 4.550 0.023 0.000 0.291 152 Y C 2.484 178.468 175.900 0.139 0.000 1.137 152 Y CA 1.187 59.357 58.100 0.117 0.000 1.202 152 Y CB -0.683 37.828 38.460 0.085 0.000 0.990 152 Y HN 0.259 nan 8.280 nan 0.000 0.537 153 W N 1.068 122.425 121.300 0.096 0.000 2.355 153 W HA -0.210 4.463 4.660 0.022 0.000 0.309 153 W C 2.008 178.545 176.519 0.029 0.000 1.206 153 W CA 1.968 59.333 57.345 0.034 0.000 1.284 153 W CB -0.374 29.134 29.460 0.079 0.000 1.145 153 W HN 0.109 nan 8.180 nan 0.000 0.502 154 E N 1.237 121.317 120.200 -0.199 0.000 2.058 154 E HA -0.241 4.123 4.350 0.024 0.000 0.194 154 E C 2.170 178.595 176.600 -0.292 0.000 0.997 154 E CA 1.933 58.162 56.400 -0.284 0.000 0.801 154 E CB -0.738 29.031 29.700 0.115 0.000 0.746 154 E HN 0.435 nan 8.360 nan 0.000 0.450 155 I N 0.257 120.670 120.570 -0.261 0.000 2.142 155 I HA -0.365 3.820 4.170 0.024 0.000 0.240 155 I C 2.782 178.698 176.117 -0.334 0.000 1.078 155 I CA 1.161 62.265 61.300 -0.327 0.000 1.343 155 I CB -0.295 37.447 38.000 -0.429 0.000 1.046 155 I HN 0.217 nan 8.210 nan 0.000 0.405 156 C N 0.378 119.420 119.300 -0.431 0.000 2.432 156 C HA -0.148 4.327 4.460 0.024 0.000 0.277 156 C C 3.310 178.133 174.990 -0.278 0.000 1.249 156 C CA 1.370 60.184 59.018 -0.339 0.000 1.725 156 C CB -1.168 26.379 27.740 -0.321 0.000 2.028 156 C HN 0.659 nan 8.230 nan 0.000 0.477 157 S N 0.399 115.774 115.700 -0.540 0.000 2.399 157 S HA -0.187 4.297 4.470 0.024 0.000 0.231 157 S C 1.546 175.970 174.600 -0.293 0.000 1.022 157 S CA 2.152 59.999 58.200 -0.588 0.000 0.983 157 S CB -1.049 61.350 63.200 -1.336 0.000 0.803 157 S HN 0.627 nan 8.310 nan 0.000 0.480 158 T N 2.350 116.748 114.554 -0.259 0.000 2.652 158 T HA -0.109 4.255 4.350 0.024 0.000 0.267 158 T C 2.010 176.667 174.700 -0.072 0.000 1.039 158 T CA 2.124 64.144 62.100 -0.133 0.000 1.153 158 T CB -1.102 67.708 68.868 -0.097 0.000 0.863 158 T HN 0.584 nan 8.240 nan 0.000 0.428 159 T N 2.287 116.810 114.554 -0.053 0.000 2.746 159 T HA 0.041 4.406 4.350 0.024 0.000 0.267 159 T C 1.986 176.789 174.700 0.172 0.000 1.039 159 T CA 0.864 62.992 62.100 0.046 0.000 1.142 159 T CB -0.437 68.468 68.868 0.062 0.000 0.866 159 T HN 0.244 nan 8.240 nan 0.000 0.444 160 L N 0.341 121.645 121.223 0.135 0.000 2.083 160 L HA -0.010 4.344 4.340 0.024 0.000 0.209 160 L C 2.395 179.386 176.870 0.201 0.000 1.083 160 L CA 0.961 55.935 54.840 0.222 0.000 0.752 160 L CB -0.535 41.646 42.059 0.203 0.000 0.899 160 L HN 0.257 nan 8.230 nan 0.000 0.433 161 L N -1.047 120.226 121.223 0.084 0.000 2.201 161 L HA -0.166 4.189 4.340 0.024 0.000 0.212 161 L C 2.443 179.330 176.870 0.028 0.000 1.105 161 L CA 0.493 55.366 54.840 0.055 0.000 0.775 161 L CB -0.289 41.771 42.059 0.001 0.000 0.913 161 L HN 0.063 nan 8.230 nan 0.000 0.440 162 V N -0.745 119.153 119.914 -0.027 0.000 2.343 162 V HA -0.280 3.855 4.120 0.024 0.000 0.247 162 V C 1.989 177.943 176.094 -0.232 0.000 1.051 162 V CA 1.950 64.135 62.300 -0.191 0.000 1.036 162 V CB -0.476 31.132 31.823 -0.359 0.000 0.654 162 V HN 0.303 nan 8.190 nan 0.000 0.451 163 F N -0.387 119.601 119.950 0.063 0.000 2.530 163 F HA 0.210 4.751 4.527 0.024 0.000 0.292 163 F C 1.411 177.272 175.800 0.101 0.000 1.109 163 F CA 0.625 58.681 58.000 0.092 0.000 1.450 163 F CB 0.414 39.499 39.000 0.142 0.000 1.114 163 F HN -0.019 nan 8.300 nan 0.000 0.560 164 K N 0.584 121.145 120.400 0.269 0.000 2.814 164 K HA 0.246 4.581 4.320 0.024 0.000 0.205 164 K C -2.536 174.144 176.600 0.134 0.000 1.093 164 K CA -1.529 54.878 56.287 0.200 0.000 1.035 164 K CB 1.123 33.761 32.500 0.231 0.000 1.220 164 K HN -0.200 nan 8.250 nan 0.000 0.576 165 P HA -0.152 nan 4.420 nan 0.000 0.223 165 P C 0.227 177.567 177.300 0.066 0.000 1.144 165 P CA 1.085 64.222 63.100 0.061 0.000 0.783 165 P CB 0.141 31.865 31.700 0.039 0.000 0.771 166 D N -1.400 119.046 120.400 0.077 0.000 2.342 166 D HA -0.025 4.630 4.640 0.024 0.000 0.221 166 D C 1.546 177.902 176.300 0.093 0.000 1.101 166 D CA -0.235 53.808 54.000 0.070 0.000 0.837 166 D CB -0.954 39.881 40.800 0.057 0.000 0.938 166 D HN 0.008 nan 8.370 nan 0.000 0.508 167 L N -0.045 121.248 121.223 0.116 0.000 2.043 167 L HA -0.068 4.287 4.340 0.024 0.000 0.212 167 L C 1.516 178.508 176.870 0.203 0.000 1.075 167 L CA 1.750 56.680 54.840 0.149 0.000 0.752 167 L CB -0.115 42.036 42.059 0.153 0.000 0.891 167 L HN 0.185 nan 8.230 nan 0.000 0.432 168 L N -1.184 120.149 121.223 0.183 0.000 2.910 168 L HA 0.153 4.507 4.340 0.024 0.000 0.252 168 L C 1.132 178.084 176.870 0.136 0.000 1.195 168 L CA -0.352 54.627 54.840 0.232 0.000 1.003 168 L CB -0.229 41.967 42.059 0.228 0.000 1.328 168 L HN 0.077 nan 8.230 nan 0.000 0.540 169 D N 0.861 121.306 120.400 0.076 0.000 2.182 169 D HA -0.136 4.518 4.640 0.024 0.000 0.201 169 D C 1.248 177.522 176.300 -0.043 0.000 0.986 169 D CA 1.266 55.278 54.000 0.019 0.000 0.847 169 D CB 0.098 40.905 40.800 0.012 0.000 0.942 169 D HN 0.239 nan 8.370 nan 0.000 0.467 170 N N 0.083 118.699 118.700 -0.141 0.000 2.238 170 N HA -0.007 4.748 4.740 0.024 0.000 0.222 170 N C -0.379 174.809 175.510 -0.535 0.000 1.133 170 N CA 0.064 52.923 53.050 -0.318 0.000 0.854 170 N CB 0.424 38.693 38.487 -0.364 0.000 1.041 170 N HN 0.297 nan 8.380 nan 0.000 0.510 171 H N -0.030 119.055 119.070 0.025 0.000 2.379 171 H HA 0.210 4.780 4.556 0.024 0.000 0.229 171 H C -1.583 173.768 175.328 0.039 0.000 1.423 171 H CA -1.257 54.806 56.048 0.025 0.000 1.375 171 H CB 1.416 31.200 29.762 0.037 0.000 1.592 171 H HN 0.056 nan 8.280 nan 0.000 0.507 172 P HA -0.153 nan 4.420 nan 0.000 0.218 172 P C 1.476 178.815 177.300 0.065 0.000 1.148 172 P CA 0.962 64.100 63.100 0.064 0.000 0.822 172 P CB 0.446 32.159 31.700 0.023 0.000 0.784 173 R N -0.555 119.977 120.500 0.053 0.000 2.115 173 R HA 0.013 4.367 4.340 0.024 0.000 0.230 173 R C 2.530 178.847 176.300 0.028 0.000 1.111 173 R CA 0.927 57.037 56.100 0.015 0.000 0.976 173 R CB -0.669 29.621 30.300 -0.017 0.000 0.870 173 R HN 0.285 nan 8.270 nan 0.000 0.445 174 L N -0.184 121.087 121.223 0.080 0.000 2.131 174 L HA -0.073 4.282 4.340 0.024 0.000 0.206 174 L C 2.294 179.372 176.870 0.347 0.000 1.087 174 L CA 0.550 55.477 54.840 0.144 0.000 0.767 174 L CB -0.283 41.860 42.059 0.139 0.000 0.917 174 L HN -0.017 nan 8.230 nan 0.000 0.441 175 V N -0.310 119.752 119.914 0.247 0.000 2.343 175 V HA -0.273 3.862 4.120 0.024 0.000 0.247 175 V C 2.592 178.779 176.094 0.154 0.000 1.051 175 V CA 2.315 64.734 62.300 0.199 0.000 1.036 175 V CB -0.683 31.220 31.823 0.133 0.000 0.654 175 V HN 0.453 nan 8.190 nan 0.000 0.451 176 T N 0.527 115.142 114.554 0.101 0.000 2.699 176 T HA -0.243 4.122 4.350 0.024 0.000 0.268 176 T C 1.883 176.618 174.700 0.059 0.000 1.036 176 T CA 2.032 64.160 62.100 0.047 0.000 1.147 176 T CB -0.389 68.474 68.868 -0.008 0.000 0.862 176 T HN 0.291 nan 8.240 nan 0.000 0.446 177 L N 1.122 122.411 121.223 0.110 0.000 2.046 177 L HA -0.014 4.340 4.340 0.024 0.000 0.208 177 L C 2.448 179.495 176.870 0.296 0.000 1.077 177 L CA 1.667 56.604 54.840 0.161 0.000 0.747 177 L CB -0.500 41.667 42.059 0.181 0.000 0.896 177 L HN 0.099 nan 8.230 nan 0.000 0.432 178 R N -0.389 120.316 120.500 0.341 0.000 2.083 178 R HA -0.200 4.155 4.340 0.024 0.000 0.237 178 R C 2.292 178.697 176.300 0.174 0.000 1.137 178 R CA 2.008 58.245 56.100 0.229 0.000 0.951 178 R CB -0.369 30.012 30.300 0.136 0.000 0.851 178 R HN 0.374 nan 8.270 nan 0.000 0.434 179 K N 0.690 121.170 120.400 0.133 0.000 2.032 179 K HA -0.183 4.151 4.320 0.024 0.000 0.209 179 K C 2.069 178.740 176.600 0.119 0.000 1.048 179 K CA 1.606 57.953 56.287 0.100 0.000 0.927 179 K CB -0.067 32.471 32.500 0.065 0.000 0.712 179 K HN 0.138 nan 8.250 nan 0.000 0.441 180 K N 0.425 120.891 120.400 0.111 0.000 2.097 180 K HA -0.110 4.224 4.320 0.024 0.000 0.206 180 K C 2.085 178.888 176.600 0.337 0.000 1.049 180 K CA 1.201 57.568 56.287 0.133 0.000 0.933 180 K CB -0.066 32.360 32.500 -0.123 0.000 0.717 180 K HN -0.047 nan 8.250 nan 0.000 0.442 181 V N 1.671 121.819 119.914 0.390 0.000 2.307 181 V HA -0.243 3.892 4.120 0.024 0.000 0.245 181 V C 2.067 178.332 176.094 0.286 0.000 1.045 181 V CA 1.677 64.253 62.300 0.460 0.000 1.024 181 V CB -0.453 31.672 31.823 0.503 0.000 0.651 181 V HN 0.342 nan 8.190 nan 0.000 0.449 182 Q N -0.133 119.789 119.800 0.202 0.000 2.364 182 Q HA -0.059 4.296 4.340 0.024 0.000 0.207 182 Q C 2.133 178.198 176.000 0.107 0.000 0.970 182 Q CA 1.309 57.182 55.803 0.117 0.000 0.888 182 Q CB -0.294 28.497 28.738 0.089 0.000 0.951 182 Q HN 0.677 nan 8.270 nan 0.000 0.469 183 A N 0.582 123.489 122.820 0.145 0.000 2.169 183 A HA 0.068 4.403 4.320 0.024 0.000 0.212 183 A C 0.920 178.598 177.584 0.157 0.000 1.153 183 A CA -0.112 52.004 52.037 0.131 0.000 0.756 183 A CB -0.034 19.042 19.000 0.127 0.000 0.813 183 A HN 0.218 nan 8.150 nan 0.000 0.471 184 I N 1.115 121.810 120.570 0.209 0.000 2.581 184 I HA 0.025 4.209 4.170 0.024 0.000 0.285 184 I C -1.428 174.782 176.117 0.155 0.000 1.129 184 I CA -1.365 60.076 61.300 0.235 0.000 1.397 184 I CB 1.003 39.213 38.000 0.351 0.000 1.399 184 I HN 0.090 nan 8.210 nan 0.000 0.537 185 P HA -0.292 nan 4.420 nan 0.000 0.215 185 P C 1.447 178.787 177.300 0.067 0.000 1.163 185 P CA 1.750 64.897 63.100 0.078 0.000 0.894 185 P CB 0.196 31.932 31.700 0.061 0.000 0.791 186 A N -1.031 121.834 122.820 0.074 0.000 1.940 186 A HA -0.171 4.163 4.320 0.024 0.000 0.219 186 A C 2.318 179.932 177.584 0.051 0.000 1.176 186 A CA 1.987 54.062 52.037 0.063 0.000 0.631 186 A CB -1.645 17.380 19.000 0.042 0.000 0.814 186 A HN 0.074 nan 8.150 nan 0.000 0.446 187 V N -0.485 119.439 119.914 0.016 0.000 2.346 187 V HA -0.139 3.995 4.120 0.024 0.000 0.244 187 V C 3.026 179.073 176.094 -0.079 0.000 1.037 187 V CA 1.651 63.855 62.300 -0.160 0.000 1.029 187 V CB -1.215 30.455 31.823 -0.255 0.000 0.663 187 V HN 0.587 nan 8.190 nan 0.000 0.454 188 A N 0.576 123.391 122.820 -0.007 0.000 1.940 188 A HA -0.234 4.100 4.320 0.024 0.000 0.219 188 A C 2.064 179.647 177.584 -0.001 0.000 1.176 188 A CA 2.076 54.113 52.037 -0.000 0.000 0.631 188 A CB -0.631 18.385 19.000 0.027 0.000 0.814 188 A HN 0.596 nan 8.150 nan 0.000 0.446 189 N N -1.052 117.667 118.700 0.032 0.000 2.171 189 N HA -0.152 4.603 4.740 0.024 0.000 0.184 189 N C 1.627 177.176 175.510 0.066 0.000 1.021 189 N CA 1.283 54.359 53.050 0.045 0.000 0.854 189 N CB -0.542 37.983 38.487 0.064 0.000 0.994 189 N HN 0.834 nan 8.380 nan 0.000 0.426 190 W N 2.239 123.487 121.300 -0.087 0.000 2.355 190 W HA -0.104 4.570 4.660 0.023 0.000 0.309 190 W C 1.719 178.188 176.519 -0.083 0.000 1.206 190 W CA 0.824 58.117 57.345 -0.087 0.000 1.284 190 W CB -0.384 28.986 29.460 -0.150 0.000 1.145 190 W HN -0.039 nan 8.180 nan 0.000 0.502 191 I N 1.218 121.637 120.570 -0.251 0.000 2.194 191 I HA -0.397 3.787 4.170 0.024 0.000 0.246 191 I C 2.573 178.522 176.117 -0.281 0.000 1.093 191 I CA 1.736 62.862 61.300 -0.291 0.000 1.355 191 I CB -0.597 37.328 38.000 -0.124 0.000 1.046 191 I HN -0.046 nan 8.210 nan 0.000 0.413 192 K N 0.155 120.443 120.400 -0.188 0.000 2.057 192 K HA -0.211 4.124 4.320 0.024 0.000 0.207 192 K C 2.319 178.804 176.600 -0.192 0.000 1.049 192 K CA 1.371 57.569 56.287 -0.147 0.000 0.931 192 K CB -0.187 32.264 32.500 -0.081 0.000 0.714 192 K HN 0.256 nan 8.250 nan 0.000 0.440 193 R N 1.777 122.131 120.500 -0.244 0.000 2.075 193 R HA -0.053 4.301 4.340 0.024 0.000 0.226 193 R C 0.530 176.585 176.300 -0.409 0.000 1.114 193 R CA 0.413 56.364 56.100 -0.248 0.000 0.972 193 R CB 0.043 30.264 30.300 -0.132 0.000 0.869 193 R HN 0.115 nan 8.270 nan 0.000 0.437 194 R N 1.949 121.959 120.500 -0.817 0.000 2.697 194 R HA 0.103 4.458 4.340 0.024 0.000 0.265 194 R C -2.321 173.752 176.300 -0.379 0.000 1.009 194 R CA -1.281 54.290 56.100 -0.882 0.000 1.099 194 R CB -0.639 28.848 30.300 -1.354 0.000 0.965 194 R HN -0.020 nan 8.270 nan 0.000 0.428 195 P HA -0.093 nan 4.420 nan 0.000 0.264 195 P C -0.993 176.244 177.300 -0.104 0.000 1.193 195 P CA 0.128 63.162 63.100 -0.110 0.000 0.763 195 P CB 0.568 32.246 31.700 -0.037 0.000 0.810 196 Q N 2.697 122.442 119.800 -0.092 0.000 2.281 196 Q HA 0.258 4.612 4.340 0.024 0.000 0.267 196 Q C -0.406 175.560 176.000 -0.056 0.000 1.053 196 Q CA 0.061 55.817 55.803 -0.079 0.000 0.905 196 Q CB 0.115 28.808 28.738 -0.074 0.000 1.195 196 Q HN 0.568 nan 8.270 nan 0.000 0.398 197 T N 0.078 114.602 114.554 -0.049 0.000 2.901 197 T HA 0.290 4.654 4.350 0.024 0.000 0.293 197 T C 0.486 175.153 174.700 -0.055 0.000 1.084 197 T CA -0.976 61.100 62.100 -0.040 0.000 1.008 197 T CB 1.654 70.514 68.868 -0.013 0.000 1.170 197 T HN 0.639 nan 8.240 nan 0.000 0.509 198 K N 0.229 120.589 120.400 -0.067 0.000 2.031 198 K HA 0.159 4.493 4.320 0.024 0.000 0.205 198 K C 0.478 177.022 176.600 -0.093 0.000 1.049 198 K CA 0.661 56.885 56.287 -0.105 0.000 0.939 198 K CB -0.103 32.320 32.500 -0.129 0.000 0.717 198 K HN 0.601 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.194 121.223 -0.048 0.000 2.949 199 L HA 0.000 4.354 4.340 0.024 0.000 0.249 199 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 199 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502