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 2a2j_1_A DATA FIRST_RESID 24 DATA SEQUENCE PEKDGXGDLD FDWLDDGWLT LLRRWLNDAQ RAGVSEPNAM VLATVADGKP DATA SEQUENCE VTRSVLCKIL DESGVAFFTS YTSAKGEQLA VTPYASATFP WYQLGRQAHV DATA SEQUENCE QGPVSKVSTE EIFTYWSMRP RGAQLGAWAS QQSRPVGSRA QLDNQLAEVT DATA SEQUENCE RRFADQDQIP VPPGWGGYRI APEIVEFWQG RENRMHNRIR VANGRLERLQ DATA SEQUENCE PGS 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.304 177.300 0.007 0.000 1.155 24 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 24 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 25 E N 1.291 121.498 120.200 0.012 0.000 2.118 25 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 25 E C 1.586 178.194 176.600 0.014 0.000 0.992 25 E CA 1.131 57.539 56.400 0.013 0.000 0.804 25 E CB 0.001 29.710 29.700 0.015 0.000 0.741 25 E HN 0.463 nan 8.360 nan 0.000 0.458 26 K N 0.716 121.128 120.400 0.020 0.000 2.063 26 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 26 K C 1.608 178.211 176.600 0.005 0.000 1.048 26 K CA 1.710 58.013 56.287 0.026 0.000 0.928 26 K CB -0.032 32.500 32.500 0.054 0.000 0.713 26 K HN 0.149 nan 8.250 nan 0.000 0.442 27 D N -0.980 119.412 120.400 -0.014 0.000 2.339 27 D HA 0.071 4.710 4.640 -0.002 0.000 0.217 27 D C 0.795 177.080 176.300 -0.026 0.000 1.050 27 D CA 0.620 54.592 54.000 -0.047 0.000 0.856 27 D CB 0.002 40.741 40.800 -0.102 0.000 0.922 27 D HN 0.234 nan 8.370 nan 0.000 0.518 31 D N 0.550 120.968 120.400 0.029 0.000 2.531 31 D HA 0.117 4.756 4.640 -0.002 0.000 0.239 31 D C 0.637 176.619 176.300 -0.531 0.000 1.144 31 D CA 0.239 54.129 54.000 -0.183 0.000 0.869 31 D CB 1.669 42.372 40.800 -0.162 0.000 1.160 31 D HN 0.361 nan 8.370 nan 0.000 0.484 32 L N 3.057 123.764 121.223 -0.860 0.000 2.499 32 L HA 0.094 4.433 4.340 -0.002 0.000 0.273 32 L C -0.079 176.225 176.870 -0.943 0.000 1.195 32 L CA 0.870 54.789 54.840 -1.536 0.000 0.882 32 L CB 0.421 41.978 42.059 -0.836 0.000 1.133 32 L HN 0.253 nan 8.230 nan 0.000 0.483 33 D N 2.749 122.529 120.400 -1.034 0.000 2.626 33 D HA 0.225 4.864 4.640 -0.002 0.000 0.278 33 D C 0.697 176.875 176.300 -0.203 0.000 1.211 33 D CA -0.478 53.221 54.000 -0.501 0.000 0.903 33 D CB 0.848 41.467 40.800 -0.302 0.000 1.408 33 D HN 0.293 nan 8.370 nan 0.000 0.454 34 F N 1.047 120.958 119.950 -0.064 0.000 2.087 34 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 34 F C 2.238 178.072 175.800 0.058 0.000 1.100 34 F CA 1.814 59.812 58.000 -0.004 0.000 1.226 34 F CB -0.960 38.044 39.000 0.007 0.000 0.983 34 F HN 0.479 nan 8.300 nan 0.000 0.479 35 D N -1.214 119.367 120.400 0.302 0.000 2.271 35 D HA -0.275 4.364 4.640 -0.002 0.000 0.207 35 D C 1.792 178.262 176.300 0.282 0.000 0.983 35 D CA 1.128 55.276 54.000 0.247 0.000 0.878 35 D CB -1.128 39.805 40.800 0.222 0.000 0.920 35 D HN 0.338 nan 8.370 nan 0.000 0.479 36 W N 0.426 121.721 121.300 -0.009 0.000 2.525 36 W HA 0.083 4.742 4.660 -0.002 0.000 0.259 36 W C 1.669 178.106 176.519 -0.136 0.000 1.253 36 W CA -0.050 57.253 57.345 -0.071 0.000 1.262 36 W CB -0.267 29.136 29.460 -0.097 0.000 1.122 36 W HN 0.019 nan 8.180 nan 0.000 0.607 37 L N 0.357 121.653 121.223 0.122 0.000 2.653 37 L HA 0.045 4.384 4.340 -0.002 0.000 0.231 37 L C 1.170 178.057 176.870 0.029 0.000 1.153 37 L CA 0.742 55.592 54.840 0.017 0.000 0.933 37 L CB -0.926 41.154 42.059 0.035 0.000 1.175 37 L HN -0.115 nan 8.230 nan 0.000 0.473 38 D N 0.724 121.148 120.400 0.039 0.000 2.133 38 D HA -0.179 4.461 4.640 -0.002 0.000 0.195 38 D C 0.875 177.173 176.300 -0.002 0.000 0.997 38 D CA 1.385 55.399 54.000 0.023 0.000 0.840 38 D CB 0.279 41.093 40.800 0.023 0.000 0.947 38 D HN 0.333 nan 8.370 nan 0.000 0.452 39 D N 0.209 120.595 120.400 -0.025 0.000 2.352 39 D HA 0.281 4.920 4.640 -0.002 0.000 0.236 39 D C 1.174 177.437 176.300 -0.061 0.000 1.148 39 D CA 0.379 54.352 54.000 -0.044 0.000 0.844 39 D CB 0.093 40.856 40.800 -0.062 0.000 0.933 39 D HN 0.190 nan 8.370 nan 0.000 0.507 40 G N 1.473 110.256 108.800 -0.028 0.000 2.829 40 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.628 40 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.628 40 G C 0.872 175.766 174.900 -0.010 0.000 1.412 40 G CA -0.252 44.845 45.100 -0.005 0.000 0.864 40 G HN 0.250 nan 8.290 nan 0.000 0.544 41 W N -0.092 121.250 121.300 0.070 0.000 2.374 41 W HA 0.019 4.679 4.660 -0.001 0.000 0.288 41 W C 1.879 178.506 176.519 0.181 0.000 1.218 41 W CA 1.249 58.699 57.345 0.176 0.000 1.245 41 W CB -0.807 28.798 29.460 0.241 0.000 1.126 41 W HN 0.536 nan 8.180 nan 0.000 0.545 42 L N 1.302 121.979 121.223 -0.910 0.000 2.056 42 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 42 L C 2.578 179.253 176.870 -0.326 0.000 1.078 42 L CA 2.253 56.533 54.840 -0.932 0.000 0.749 42 L CB -0.800 40.640 42.059 -1.032 0.000 0.901 42 L HN -0.038 nan 8.230 nan 0.000 0.433 43 T N 0.072 114.479 114.554 -0.245 0.000 2.777 43 T HA -0.185 4.164 4.350 -0.002 0.000 0.266 43 T C 1.709 176.357 174.700 -0.086 0.000 1.040 43 T CA 1.316 63.332 62.100 -0.140 0.000 1.141 43 T CB -0.129 68.666 68.868 -0.122 0.000 0.868 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N 0.980 122.143 121.223 -0.101 0.000 2.056 44 L HA 0.082 4.421 4.340 -0.002 0.000 0.207 44 L C 2.106 178.973 176.870 -0.004 0.000 1.078 44 L CA 1.397 56.135 54.840 -0.169 0.000 0.749 44 L CB -0.809 40.948 42.059 -0.503 0.000 0.901 44 L HN 0.148 nan 8.230 nan 0.000 0.433 45 L N -0.265 121.095 121.223 0.228 0.000 2.042 45 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 45 L C 2.701 179.681 176.870 0.182 0.000 1.076 45 L CA 1.752 56.781 54.840 0.315 0.000 0.749 45 L CB -0.708 41.553 42.059 0.336 0.000 0.893 45 L HN 0.264 nan 8.230 nan 0.000 0.432 46 R N -1.291 119.257 120.500 0.080 0.000 2.092 46 R HA -0.165 4.174 4.340 -0.002 0.000 0.231 46 R C 2.346 178.676 176.300 0.050 0.000 1.119 46 R CA 1.179 57.306 56.100 0.044 0.000 0.970 46 R CB -0.237 30.059 30.300 -0.006 0.000 0.864 46 R HN 0.204 nan 8.270 nan 0.000 0.440 47 R N 0.205 120.746 120.500 0.068 0.000 2.066 47 R HA -0.142 4.197 4.340 -0.002 0.000 0.232 47 R C 1.563 177.966 176.300 0.172 0.000 1.131 47 R CA 1.481 57.635 56.100 0.091 0.000 0.955 47 R CB -0.599 29.750 30.300 0.081 0.000 0.851 47 R HN 0.191 nan 8.270 nan 0.000 0.432 48 W N 0.317 121.576 121.300 -0.069 0.000 2.363 48 W HA -0.080 4.579 4.660 -0.002 0.000 0.296 48 W C 1.892 178.053 176.519 -0.596 0.000 1.212 48 W CA 0.917 58.130 57.345 -0.220 0.000 1.260 48 W CB -0.979 28.508 29.460 0.046 0.000 1.131 48 W HN 0.216 nan 8.180 nan 0.000 0.530 49 L N 0.901 122.025 121.223 -0.165 0.000 2.093 49 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 49 L C 1.905 178.660 176.870 -0.193 0.000 1.085 49 L CA 2.048 56.753 54.840 -0.226 0.000 0.755 49 L CB -1.245 40.833 42.059 0.032 0.000 0.904 49 L HN 0.029 nan 8.230 nan 0.000 0.435 50 N N -0.645 117.989 118.700 -0.110 0.000 2.270 50 N HA -0.186 4.553 4.740 -0.002 0.000 0.181 50 N C 1.178 176.603 175.510 -0.142 0.000 1.016 50 N CA 1.286 54.281 53.050 -0.091 0.000 0.870 50 N CB 0.042 38.504 38.487 -0.043 0.000 0.979 50 N HN 0.431 nan 8.380 nan 0.000 0.431 51 D N 0.756 121.039 120.400 -0.195 0.000 2.144 51 D HA -0.082 4.557 4.640 -0.002 0.000 0.199 51 D C 1.777 177.906 176.300 -0.286 0.000 0.984 51 D CA 0.837 54.700 54.000 -0.227 0.000 0.834 51 D CB -0.234 40.400 40.800 -0.277 0.000 0.955 51 D HN 0.343 nan 8.370 nan 0.000 0.465 52 A N 0.786 123.337 122.820 -0.448 0.000 1.898 52 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 52 A C 2.178 179.639 177.584 -0.204 0.000 1.181 52 A CA 1.863 53.635 52.037 -0.443 0.000 0.620 52 A CB -0.663 17.810 19.000 -0.878 0.000 0.819 52 A HN 0.198 nan 8.150 nan 0.000 0.442 53 Q N 0.263 119.972 119.800 -0.153 0.000 2.014 53 Q HA -0.240 4.099 4.340 -0.002 0.000 0.207 53 Q C 2.243 178.209 176.000 -0.056 0.000 0.993 53 Q CA 2.437 58.205 55.803 -0.059 0.000 0.850 53 Q CB -0.411 28.308 28.738 -0.031 0.000 0.916 53 Q HN 0.598 nan 8.270 nan 0.000 0.417 54 R N -0.418 120.039 120.500 -0.073 0.000 2.170 54 R HA -0.135 4.204 4.340 -0.002 0.000 0.242 54 R C 1.469 177.735 176.300 -0.058 0.000 1.145 54 R CA 1.480 57.544 56.100 -0.059 0.000 0.984 54 R CB -0.433 29.829 30.300 -0.063 0.000 0.869 54 R HN 0.389 nan 8.270 nan 0.000 0.455 55 A N -0.581 122.193 122.820 -0.077 0.000 2.251 55 A HA 0.254 4.573 4.320 -0.002 0.000 0.209 55 A C 1.354 178.919 177.584 -0.033 0.000 1.187 55 A CA 0.704 52.705 52.037 -0.061 0.000 0.823 55 A CB 0.074 19.025 19.000 -0.083 0.000 0.846 55 A HN 0.585 nan 8.150 nan 0.000 0.486 56 G N -1.426 107.358 108.800 -0.026 0.000 2.175 56 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.244 56 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.244 56 G C 0.250 175.159 174.900 0.014 0.000 0.982 56 G CA -0.028 45.071 45.100 -0.002 0.000 0.641 56 G HN 0.793 nan 8.290 nan 0.000 0.527 57 V N 2.248 122.169 119.914 0.012 0.000 2.681 57 V HA 0.258 4.377 4.120 -0.002 0.000 0.306 57 V C 1.283 177.418 176.094 0.069 0.000 1.077 57 V CA 0.986 63.316 62.300 0.051 0.000 1.224 57 V CB 0.821 32.681 31.823 0.062 0.000 0.879 57 V HN 0.574 nan 8.190 nan 0.000 0.494 58 S N 5.386 121.132 115.700 0.076 0.000 2.564 58 S HA 0.169 4.638 4.470 -0.002 0.000 0.278 58 S C 0.437 175.096 174.600 0.098 0.000 1.333 58 S CA -0.638 57.607 58.200 0.074 0.000 1.048 58 S CB 0.399 63.636 63.200 0.061 0.000 0.900 58 S HN 0.840 nan 8.310 nan 0.000 0.505 59 E N 0.460 120.717 120.200 0.096 0.000 2.183 59 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 59 E C -1.910 174.803 176.600 0.188 0.000 1.364 59 E CA 0.306 56.777 56.400 0.118 0.000 0.700 59 E CB -1.482 28.270 29.700 0.087 0.000 1.106 59 E HN 0.553 nan 8.360 nan 0.000 0.347 60 P HA -0.170 nan 4.420 nan 0.000 0.228 60 P C 0.733 178.352 177.300 0.531 0.000 1.151 60 P CA 1.425 64.743 63.100 0.363 0.000 0.770 60 P CB -0.163 31.639 31.700 0.170 0.000 0.786 61 N N -1.218 117.706 118.700 0.372 0.000 2.236 61 N HA 0.247 4.986 4.740 -0.002 0.000 0.196 61 N C 0.463 176.160 175.510 0.313 0.000 1.114 61 N CA -0.432 52.882 53.050 0.441 0.000 0.859 61 N CB 0.068 38.748 38.487 0.322 0.000 0.982 61 N HN -0.100 nan 8.380 nan 0.000 0.493 62 A N 1.692 124.621 122.820 0.181 0.000 2.425 62 A HA 0.454 4.773 4.320 -0.002 0.000 0.249 62 A C 0.226 177.680 177.584 -0.215 0.000 1.084 62 A CA -0.350 51.684 52.037 -0.006 0.000 0.781 62 A CB 0.098 19.093 19.000 -0.009 0.000 1.019 62 A HN 0.503 nan 8.150 nan 0.000 0.490 63 M N 1.445 120.799 119.600 -0.410 0.000 2.518 63 M HA 0.650 5.130 4.480 -0.002 0.000 0.300 63 M C -1.455 174.571 176.300 -0.457 0.000 1.175 63 M CA -0.857 54.045 55.300 -0.664 0.000 0.890 63 M CB 1.849 33.744 32.600 -1.175 0.000 1.710 63 M HN 0.161 nan 8.290 nan 0.000 0.453 64 V N 3.279 122.953 119.914 -0.398 0.000 2.408 64 V HA 0.316 4.435 4.120 -0.002 0.000 0.267 64 V C -0.415 175.484 176.094 -0.325 0.000 1.047 64 V CA -0.513 61.606 62.300 -0.302 0.000 0.937 64 V CB 0.962 32.652 31.823 -0.221 0.000 0.999 64 V HN 0.736 nan 8.190 nan 0.000 0.472 65 L N 5.783 126.802 121.223 -0.340 0.000 2.282 65 L HA 0.824 5.163 4.340 -0.002 0.000 0.288 65 L C 0.278 177.000 176.870 -0.246 0.000 1.033 65 L CA 0.114 54.745 54.840 -0.348 0.000 0.807 65 L CB 1.192 42.939 42.059 -0.521 0.000 1.209 65 L HN 0.690 nan 8.230 nan 0.000 0.423 66 A N 3.436 126.136 122.820 -0.200 0.000 2.304 66 A HA 0.784 5.103 4.320 -0.002 0.000 0.323 66 A C -0.073 177.438 177.584 -0.122 0.000 1.195 66 A CA 0.052 52.001 52.037 -0.148 0.000 0.826 66 A CB 0.730 19.650 19.000 -0.133 0.000 1.184 66 A HN 0.809 nan 8.150 nan 0.000 0.496 67 T N -1.426 113.066 114.554 -0.104 0.000 2.807 67 T HA 0.761 5.110 4.350 -0.002 0.000 0.277 67 T C -0.588 174.076 174.700 -0.060 0.000 1.006 67 T CA -0.726 61.327 62.100 -0.079 0.000 1.006 67 T CB 1.121 69.934 68.868 -0.091 0.000 1.274 67 T HN 0.650 nan 8.240 nan 0.000 0.569 68 V N 0.518 120.407 119.914 -0.043 0.000 2.540 68 V HA 0.774 4.893 4.120 -0.002 0.000 0.302 68 V C -0.241 175.835 176.094 -0.030 0.000 1.035 68 V CA -0.965 61.315 62.300 -0.034 0.000 0.873 68 V CB 1.228 33.040 31.823 -0.018 0.000 0.992 68 V HN 1.302 nan 8.190 nan 0.000 0.428 69 A N 2.893 125.695 122.820 -0.030 0.000 2.363 69 A HA 0.686 5.005 4.320 -0.002 0.000 0.296 69 A C -0.136 177.436 177.584 -0.020 0.000 1.237 69 A CA -0.411 51.611 52.037 -0.024 0.000 0.773 69 A CB 0.187 19.173 19.000 -0.025 0.000 1.153 69 A HN 0.917 nan 8.150 nan 0.000 0.473 70 D N 1.954 122.344 120.400 -0.016 0.000 2.716 70 D HA -0.191 4.448 4.640 -0.002 0.000 0.239 70 D C 1.140 177.429 176.300 -0.017 0.000 1.125 70 D CA 2.435 56.426 54.000 -0.014 0.000 0.681 70 D CB -1.324 39.468 40.800 -0.013 0.000 1.070 70 D HN 1.961 nan 8.370 nan 0.000 0.432 71 G N -0.666 108.123 108.800 -0.018 0.000 2.179 71 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 71 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 71 G C 0.278 175.161 174.900 -0.028 0.000 0.977 71 G CA 0.885 45.971 45.100 -0.023 0.000 0.641 71 G HN 0.505 nan 8.290 nan 0.000 0.533 72 K N 1.284 121.666 120.400 -0.029 0.000 2.259 72 K HA 0.550 4.869 4.320 -0.002 0.000 0.252 72 K C -2.642 173.935 176.600 -0.039 0.000 0.936 72 K CA -2.022 54.245 56.287 -0.033 0.000 0.810 72 K CB 2.827 35.309 32.500 -0.030 0.000 1.143 72 K HN 0.049 nan 8.250 nan 0.000 0.427 73 P HA 0.181 nan 4.420 nan 0.000 0.284 73 P C -0.821 176.445 177.300 -0.057 0.000 1.253 73 P CA -0.437 62.630 63.100 -0.056 0.000 0.800 73 P CB 1.139 32.801 31.700 -0.064 0.000 0.961 74 V N 2.730 122.606 119.914 -0.064 0.000 2.709 74 V HA 0.483 4.602 4.120 -0.002 0.000 0.308 74 V C 0.295 176.338 176.094 -0.085 0.000 1.062 74 V CA -0.400 61.860 62.300 -0.066 0.000 0.901 74 V CB 2.169 33.958 31.823 -0.056 0.000 1.003 74 V HN 0.767 nan 8.190 nan 0.000 0.425 75 T N 2.813 117.315 114.554 -0.087 0.000 2.856 75 T HA 0.955 5.304 4.350 -0.002 0.000 0.283 75 T C -0.670 173.967 174.700 -0.106 0.000 1.008 75 T CA -0.859 61.175 62.100 -0.109 0.000 0.997 75 T CB 2.407 71.210 68.868 -0.107 0.000 0.992 75 T HN 0.901 nan 8.240 nan 0.000 0.454 76 R N 0.436 120.854 120.500 -0.137 0.000 2.728 76 R HA 0.514 4.854 4.340 -0.002 0.000 0.274 76 R C -1.729 174.469 176.300 -0.170 0.000 1.030 76 R CA -0.732 55.293 56.100 -0.124 0.000 0.876 76 R CB 0.683 30.927 30.300 -0.093 0.000 1.259 76 R HN 0.578 nan 8.270 nan 0.000 0.468 77 S N 0.140 115.756 115.700 -0.139 0.000 2.554 77 S HA 0.616 5.085 4.470 -0.002 0.000 0.278 77 S C 0.112 174.607 174.600 -0.175 0.000 1.242 77 S CA -0.303 57.797 58.200 -0.168 0.000 1.051 77 S CB 1.120 64.252 63.200 -0.114 0.000 0.986 77 S HN 0.559 nan 8.310 nan 0.000 0.502 78 V N 1.324 121.088 119.914 -0.250 0.000 3.141 78 V HA 0.667 4.786 4.120 -0.002 0.000 0.312 78 V C -1.095 174.914 176.094 -0.141 0.000 1.157 78 V CA -1.089 61.083 62.300 -0.212 0.000 1.041 78 V CB 1.583 33.113 31.823 -0.488 0.000 1.071 78 V HN 0.726 nan 8.190 nan 0.000 0.441 79 L N 2.154 123.379 121.223 0.003 0.000 2.280 79 L HA 0.457 4.796 4.340 -0.002 0.000 0.287 79 L C 0.054 177.004 176.870 0.134 0.000 1.023 79 L CA -0.405 54.481 54.840 0.077 0.000 0.819 79 L CB 1.290 43.433 42.059 0.140 0.000 1.212 79 L HN 1.025 nan 8.230 nan 0.000 0.420 80 C N 5.156 124.533 119.300 0.129 0.000 2.627 80 C HA 0.118 4.577 4.460 -0.002 0.000 0.404 80 C C 1.462 176.574 174.990 0.203 0.000 1.340 80 C CA -0.278 58.856 59.018 0.193 0.000 1.758 80 C CB -0.381 27.555 27.740 0.326 0.000 2.501 80 C HN 0.804 nan 8.230 nan 0.000 0.588 81 K N 4.264 124.754 120.400 0.149 0.000 2.399 81 K HA 0.343 4.663 4.320 -0.002 0.000 0.196 81 K C -0.189 176.401 176.600 -0.016 0.000 1.103 81 K CA 0.632 56.984 56.287 0.109 0.000 0.986 81 K CB 0.388 32.998 32.500 0.184 0.000 0.952 81 K HN 0.721 nan 8.250 nan 0.000 0.541 82 I N 1.147 121.698 120.570 -0.032 0.000 2.569 82 I HA 0.342 4.511 4.170 -0.002 0.000 0.290 82 I C -1.028 175.148 176.117 0.098 0.000 1.088 82 I CA -0.697 60.604 61.300 0.001 0.000 1.047 82 I CB 2.622 40.569 38.000 -0.089 0.000 1.237 82 I HN -0.234 nan 8.210 nan 0.000 0.421 83 L N 6.191 127.493 121.223 0.131 0.000 2.406 83 L HA 0.552 4.891 4.340 -0.002 0.000 0.270 83 L C -1.804 175.134 176.870 0.114 0.000 0.982 83 L CA -0.114 54.823 54.840 0.161 0.000 0.843 83 L CB 1.345 43.500 42.059 0.159 0.000 1.225 83 L HN 0.842 nan 8.230 nan 0.000 0.412 84 D N 0.827 121.305 120.400 0.130 0.000 2.825 84 D HA 0.195 4.835 4.640 -0.002 0.000 0.327 84 D C 0.346 176.711 176.300 0.108 0.000 1.277 84 D CA -0.587 53.450 54.000 0.063 0.000 0.950 84 D CB 0.666 41.509 40.800 0.072 0.000 1.438 84 D HN 0.244 nan 8.370 nan 0.000 0.526 85 E N -0.476 119.757 120.200 0.055 0.000 2.333 85 E HA -0.140 4.209 4.350 -0.002 0.000 0.200 85 E C 1.517 178.291 176.600 0.289 0.000 1.010 85 E CA 1.794 58.293 56.400 0.165 0.000 0.841 85 E CB -0.313 29.439 29.700 0.087 0.000 0.757 85 E HN 0.451 nan 8.360 nan 0.000 0.508 86 S N -1.461 114.365 115.700 0.210 0.000 2.528 86 S HA 0.359 4.828 4.470 -0.002 0.000 0.219 86 S C 1.089 175.802 174.600 0.189 0.000 0.985 86 S CA 0.197 58.500 58.200 0.173 0.000 0.914 86 S CB 0.413 63.678 63.200 0.108 0.000 0.776 86 S HN 0.380 nan 8.310 nan 0.000 0.526 87 G N 0.573 109.539 108.800 0.278 0.000 2.236 87 G HA2 0.169 4.128 3.960 -0.002 0.000 0.231 87 G HA3 0.169 4.128 3.960 -0.002 0.000 0.231 87 G C -0.919 174.140 174.900 0.265 0.000 1.334 87 G CA -0.381 44.883 45.100 0.274 0.000 1.137 87 G HN 1.297 nan 8.290 nan 0.000 0.482 88 V N -1.989 118.043 119.914 0.196 0.000 2.448 88 V HA 0.939 5.058 4.120 -0.002 0.000 0.295 88 V C 0.320 176.499 176.094 0.142 0.000 1.025 88 V CA 0.061 62.484 62.300 0.206 0.000 0.859 88 V CB 0.835 32.815 31.823 0.261 0.000 0.988 88 V HN 2.407 nan 8.190 nan 0.000 0.431 89 A N 5.201 128.067 122.820 0.076 0.000 2.355 89 A HA 1.042 5.361 4.320 -0.002 0.000 0.324 89 A C -0.800 176.744 177.584 -0.067 0.000 1.117 89 A CA -0.661 51.328 52.037 -0.081 0.000 0.785 89 A CB 1.466 20.304 19.000 -0.271 0.000 1.254 89 A HN 1.693 nan 8.150 nan 0.000 0.453 90 F N -0.910 118.802 119.950 -0.397 0.000 2.650 90 F HA 0.906 5.432 4.527 -0.003 0.000 0.320 90 F C -1.570 173.818 175.800 -0.687 0.000 1.091 90 F CA -1.560 56.215 58.000 -0.375 0.000 0.962 90 F CB 1.267 40.172 39.000 -0.158 0.000 1.363 90 F HN 0.363 nan 8.300 nan 0.000 0.482 91 F N 0.134 120.030 119.950 -0.090 0.000 2.532 91 F HA 0.768 5.294 4.527 -0.002 0.000 0.321 91 F C 0.224 175.815 175.800 -0.348 0.000 1.089 91 F CA -0.661 57.067 58.000 -0.453 0.000 0.926 91 F CB 2.351 41.056 39.000 -0.491 0.000 1.168 91 F HN 0.844 nan 8.300 nan 0.000 0.459 92 T N 0.295 114.522 114.554 -0.545 0.000 2.775 92 T HA 0.268 4.617 4.350 -0.002 0.000 0.320 92 T C -1.380 172.979 174.700 -0.568 0.000 1.597 92 T CA -0.673 61.243 62.100 -0.305 0.000 1.022 92 T CB 1.428 70.331 68.868 0.058 0.000 1.485 92 T HN 0.627 nan 8.240 nan 0.000 0.494 93 S N 1.586 117.160 115.700 -0.210 0.000 2.531 93 S HA 0.272 4.741 4.470 -0.002 0.000 0.279 93 S C 0.821 175.393 174.600 -0.048 0.000 1.305 93 S CA -0.199 57.916 58.200 -0.142 0.000 1.058 93 S CB -0.007 63.223 63.200 0.049 0.000 0.899 93 S HN 0.595 nan 8.310 nan 0.000 0.493 94 Y N 3.059 123.354 120.300 -0.008 0.000 2.403 94 Y HA -0.078 4.471 4.550 -0.001 0.000 0.291 94 Y C 2.854 178.783 175.900 0.049 0.000 1.143 94 Y CA 1.480 59.603 58.100 0.039 0.000 1.257 94 Y CB -1.291 37.160 38.460 -0.015 0.000 0.984 94 Y HN 0.858 nan 8.280 nan 0.000 0.550 95 T N -2.602 112.053 114.554 0.168 0.000 3.113 95 T HA 0.039 4.388 4.350 -0.002 0.000 0.256 95 T C 0.975 175.728 174.700 0.088 0.000 1.131 95 T CA 0.264 62.430 62.100 0.110 0.000 1.074 95 T CB -0.653 68.260 68.868 0.075 0.000 0.944 95 T HN 0.240 nan 8.240 nan 0.000 0.516 96 S N 0.509 116.266 115.700 0.095 0.000 2.608 96 S HA 0.662 5.131 4.470 -0.002 0.000 0.261 96 S C 1.807 176.441 174.600 0.057 0.000 1.314 96 S CA -0.370 57.873 58.200 0.073 0.000 0.992 96 S CB 0.916 64.164 63.200 0.080 0.000 0.935 96 S HN 0.402 nan 8.310 nan 0.000 0.564 97 A N 1.876 124.717 122.820 0.035 0.000 1.908 97 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 97 A C 2.145 179.729 177.584 -0.001 0.000 1.181 97 A CA 1.739 53.785 52.037 0.015 0.000 0.627 97 A CB -1.047 17.956 19.000 0.004 0.000 0.818 97 A HN 0.968 nan 8.150 nan 0.000 0.445 98 K N -0.566 119.834 120.400 -0.000 0.000 2.059 98 K HA -0.167 4.152 4.320 -0.002 0.000 0.212 98 K C 2.049 178.601 176.600 -0.081 0.000 1.050 98 K CA 1.555 57.822 56.287 -0.034 0.000 0.927 98 K CB -0.930 31.575 32.500 0.008 0.000 0.714 98 K HN 0.363 nan 8.250 nan 0.000 0.447 99 G N 1.629 110.435 108.800 0.010 0.000 2.421 99 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.216 99 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.216 99 G C 1.470 176.391 174.900 0.035 0.000 1.171 99 G CA 0.909 46.061 45.100 0.087 0.000 0.775 99 G HN 0.493 nan 8.290 nan 0.000 0.543 100 E N 0.030 120.246 120.200 0.027 0.000 2.077 100 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 100 E C 2.601 179.187 176.600 -0.022 0.000 0.989 100 E CA 1.086 57.491 56.400 0.008 0.000 0.800 100 E CB -0.071 29.636 29.700 0.013 0.000 0.746 100 E HN 0.563 nan 8.360 nan 0.000 0.452 101 Q N 0.019 119.795 119.800 -0.040 0.000 2.124 101 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 101 Q C 2.265 178.220 176.000 -0.074 0.000 0.977 101 Q CA 1.058 56.830 55.803 -0.051 0.000 0.850 101 Q CB 0.034 28.738 28.738 -0.055 0.000 0.901 101 Q HN 0.332 nan 8.270 nan 0.000 0.429 102 L N -0.285 120.858 121.223 -0.132 0.000 2.313 102 L HA -0.035 4.304 4.340 -0.002 0.000 0.214 102 L C 2.229 179.029 176.870 -0.117 0.000 1.119 102 L CA 0.403 55.130 54.840 -0.188 0.000 0.809 102 L CB -0.296 41.494 42.059 -0.447 0.000 0.933 102 L HN 0.213 nan 8.230 nan 0.000 0.449 103 A N -0.289 122.492 122.820 -0.066 0.000 1.898 103 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 103 A C 2.260 179.822 177.584 -0.037 0.000 1.183 103 A CA 1.207 53.222 52.037 -0.037 0.000 0.622 103 A CB -0.537 18.450 19.000 -0.021 0.000 0.824 103 A HN 0.140 nan 8.150 nan 0.000 0.444 104 V N -0.053 119.844 119.914 -0.028 0.000 2.261 104 V HA -0.102 4.018 4.120 -0.002 0.000 0.246 104 V C 0.985 177.078 176.094 -0.001 0.000 1.047 104 V CA 1.931 64.223 62.300 -0.013 0.000 1.015 104 V CB -0.892 30.926 31.823 -0.008 0.000 0.642 104 V HN 0.517 nan 8.190 nan 0.000 0.446 105 T N 2.165 116.719 114.554 -0.001 0.000 3.060 105 T HA 0.313 4.662 4.350 -0.002 0.000 0.367 105 T C -2.537 172.162 174.700 -0.002 0.000 1.229 105 T CA -0.914 61.220 62.100 0.056 0.000 1.104 105 T CB 1.467 70.382 68.868 0.077 0.000 1.083 105 T HN 0.282 nan 8.240 nan 0.000 0.524 106 P HA 0.282 nan 4.420 nan 0.000 0.218 106 P C -1.270 175.614 177.300 -0.695 0.000 1.793 106 P CA -0.277 62.616 63.100 -0.345 0.000 0.941 106 P CB -0.573 30.920 31.700 -0.346 0.000 1.919 107 Y N 0.194 120.464 120.300 -0.050 0.000 2.524 107 Y HA 0.691 5.239 4.550 -0.003 0.000 0.347 107 Y C 0.143 176.004 175.900 -0.065 0.000 1.005 107 Y CA -1.098 56.973 58.100 -0.049 0.000 1.025 107 Y CB 2.026 40.457 38.460 -0.048 0.000 1.275 107 Y HN 0.169 nan 8.280 nan 0.000 0.460 108 A N 1.040 123.907 122.820 0.079 0.000 2.569 108 A HA 0.859 5.178 4.320 -0.002 0.000 0.290 108 A C -1.187 176.386 177.584 -0.019 0.000 1.136 108 A CA -0.732 51.305 52.037 -0.001 0.000 0.710 108 A CB 1.949 20.930 19.000 -0.031 0.000 1.303 108 A HN 0.600 nan 8.150 nan 0.000 0.413 109 S N -0.709 114.948 115.700 -0.071 0.000 2.536 109 S HA 0.811 5.280 4.470 -0.002 0.000 0.287 109 S C -0.656 173.854 174.600 -0.150 0.000 1.101 109 S CA 0.195 58.337 58.200 -0.096 0.000 0.950 109 S CB 1.511 64.647 63.200 -0.105 0.000 1.056 109 S HN 2.205 nan 8.310 nan 0.000 0.481 110 A N 2.626 125.352 122.820 -0.156 0.000 2.435 110 A HA 0.826 5.146 4.320 -0.002 0.000 0.304 110 A C -0.571 176.898 177.584 -0.193 0.000 1.064 110 A CA -0.651 51.241 52.037 -0.243 0.000 0.727 110 A CB 1.898 20.707 19.000 -0.318 0.000 1.284 110 A HN 0.701 nan 8.150 nan 0.000 0.415 111 T N 1.543 115.944 114.554 -0.256 0.000 2.848 111 T HA 0.561 4.910 4.350 -0.002 0.000 0.285 111 T C -1.245 173.214 174.700 -0.401 0.000 0.995 111 T CA 0.047 62.074 62.100 -0.121 0.000 0.970 111 T CB 0.288 69.149 68.868 -0.012 0.000 0.976 111 T HN 0.333 nan 8.240 nan 0.000 0.441 112 F N 5.519 125.205 119.950 -0.440 0.000 2.391 112 F HA 0.366 4.892 4.527 -0.001 0.000 0.359 112 F C -1.797 173.441 175.800 -0.937 0.000 1.122 112 F CA -2.413 55.106 58.000 -0.802 0.000 1.120 112 F CB 1.326 39.516 39.000 -1.350 0.000 1.142 112 F HN 0.228 nan 8.300 nan 0.000 0.483 113 P HA 0.087 nan 4.420 nan 0.000 0.227 113 P C -0.768 176.060 177.300 -0.786 0.000 1.815 113 P CA -0.376 62.262 63.100 -0.771 0.000 1.134 113 P CB 0.111 31.334 31.700 -0.795 0.000 1.795 114 W N 2.706 123.855 121.300 -0.252 0.000 1.809 114 W HA 0.203 4.863 4.660 -0.000 0.000 0.399 114 W C 0.877 177.374 176.519 -0.036 0.000 0.636 114 W CA -0.618 56.651 57.345 -0.126 0.000 2.178 114 W CB -1.432 28.020 29.460 -0.012 0.000 1.632 114 W HN 0.430 nan 8.180 nan 0.000 0.470 115 Y N 0.433 120.858 120.300 0.209 0.000 2.151 115 Y HA -0.369 4.180 4.550 -0.002 0.000 0.284 115 Y C 2.583 178.569 175.900 0.144 0.000 1.166 115 Y CA 1.510 59.699 58.100 0.148 0.000 1.163 115 Y CB -0.436 38.071 38.460 0.078 0.000 0.974 115 Y HN 0.150 nan 8.280 nan 0.000 0.511 116 Q N 0.012 119.960 119.800 0.247 0.000 2.248 116 Q HA -0.221 4.118 4.340 -0.002 0.000 0.208 116 Q C 1.181 177.253 176.000 0.120 0.000 0.984 116 Q CA 1.283 57.181 55.803 0.158 0.000 0.875 116 Q CB -0.053 28.750 28.738 0.110 0.000 0.910 116 Q HN 0.386 nan 8.270 nan 0.000 0.433 117 L N -1.014 120.287 121.223 0.130 0.000 2.693 117 L HA 0.291 4.630 4.340 -0.002 0.000 0.235 117 L C 0.888 177.810 176.870 0.088 0.000 1.127 117 L CA 1.010 55.881 54.840 0.052 0.000 0.914 117 L CB 0.366 42.396 42.059 -0.049 0.000 1.193 117 L HN 0.283 nan 8.230 nan 0.000 0.502 118 G N 0.999 109.924 108.800 0.208 0.000 2.273 118 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.280 118 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.280 118 G C 0.499 175.625 174.900 0.377 0.000 1.047 118 G CA 0.334 45.611 45.100 0.294 0.000 0.869 118 G HN 0.370 nan 8.290 nan 0.000 0.502 119 R N -0.945 119.814 120.500 0.431 0.000 2.795 119 R HA 0.723 5.063 4.340 -0.002 0.000 0.275 119 R C -0.288 176.365 176.300 0.588 0.000 0.981 119 R CA -0.728 55.669 56.100 0.494 0.000 0.917 119 R CB 1.645 32.010 30.300 0.109 0.000 1.202 119 R HN 0.356 nan 8.270 nan 0.000 0.469 120 Q N 0.252 120.429 119.800 0.629 0.000 2.377 120 Q HA 0.683 5.023 4.340 -0.002 0.000 0.279 120 Q C -1.701 174.383 176.000 0.139 0.000 1.049 120 Q CA -0.914 54.990 55.803 0.169 0.000 0.825 120 Q CB 2.917 31.615 28.738 -0.066 0.000 1.401 120 Q HN 0.675 nan 8.270 nan 0.000 0.404 121 A N 1.625 124.333 122.820 -0.187 0.000 2.393 121 A HA 0.740 5.059 4.320 -0.002 0.000 0.306 121 A C -1.733 175.639 177.584 -0.354 0.000 1.050 121 A CA -0.511 51.338 52.037 -0.314 0.000 0.724 121 A CB 0.724 19.611 19.000 -0.188 0.000 1.248 121 A HN 0.796 nan 8.150 nan 0.000 0.424 122 H N -0.078 118.934 119.070 -0.097 0.000 2.524 122 H HA 0.656 5.211 4.556 -0.001 0.000 0.353 122 H C -0.901 174.347 175.328 -0.132 0.000 1.136 122 H CA -1.034 54.952 56.048 -0.102 0.000 1.193 122 H CB 2.148 31.849 29.762 -0.101 0.000 1.558 122 H HN 0.379 nan 8.280 nan 0.000 0.515 123 V N 3.517 123.437 119.914 0.010 0.000 2.531 123 V HA 0.255 4.374 4.120 -0.002 0.000 0.301 123 V C -0.608 175.448 176.094 -0.065 0.000 1.034 123 V CA -0.725 61.530 62.300 -0.074 0.000 0.865 123 V CB 1.498 33.292 31.823 -0.047 0.000 0.995 123 V HN 0.828 nan 8.190 nan 0.000 0.424 124 Q N 3.567 123.320 119.800 -0.079 0.000 2.397 124 Q HA 0.926 5.265 4.340 -0.002 0.000 0.275 124 Q C -0.396 175.585 176.000 -0.032 0.000 1.090 124 Q CA -0.761 55.012 55.803 -0.049 0.000 0.809 124 Q CB 3.253 31.964 28.738 -0.045 0.000 1.362 124 Q HN 0.909 nan 8.270 nan 0.000 0.431 125 G N 1.074 109.889 108.800 0.024 0.000 2.349 125 G HA2 0.400 4.359 3.960 -0.002 0.000 0.294 125 G HA3 0.400 4.359 3.960 -0.002 0.000 0.294 125 G C -3.233 171.750 174.900 0.138 0.000 1.380 125 G CA -0.833 44.309 45.100 0.070 0.000 0.811 125 G HN 0.529 nan 8.290 nan 0.000 0.519 126 P HA 0.427 nan 4.420 nan 0.000 0.275 126 P C -0.261 176.962 177.300 -0.129 0.000 1.228 126 P CA -0.139 62.876 63.100 -0.142 0.000 0.786 126 P CB 1.617 33.227 31.700 -0.151 0.000 0.927 127 V N 2.272 122.064 119.914 -0.203 0.000 2.532 127 V HA 0.472 4.591 4.120 -0.002 0.000 0.295 127 V C 0.678 176.734 176.094 -0.065 0.000 1.041 127 V CA -0.140 62.112 62.300 -0.080 0.000 0.926 127 V CB 1.343 33.126 31.823 -0.067 0.000 0.992 127 V HN 0.806 nan 8.190 nan 0.000 0.457 128 S N 3.040 118.732 115.700 -0.012 0.000 2.599 128 S HA 0.634 5.103 4.470 -0.002 0.000 0.287 128 S C -0.847 173.729 174.600 -0.041 0.000 1.105 128 S CA -1.212 56.973 58.200 -0.026 0.000 0.899 128 S CB 1.744 64.917 63.200 -0.045 0.000 1.100 128 S HN 0.562 nan 8.310 nan 0.000 0.482 129 K N 1.036 121.366 120.400 -0.116 0.000 2.355 129 K HA 0.362 4.681 4.320 -0.002 0.000 0.270 129 K C 0.403 176.903 176.600 -0.166 0.000 1.003 129 K CA -0.501 55.638 56.287 -0.247 0.000 0.957 129 K CB 0.590 32.926 32.500 -0.273 0.000 0.939 129 K HN 0.631 nan 8.250 nan 0.000 0.482 130 V N -0.966 118.832 119.914 -0.193 0.000 3.036 130 V HA 0.241 4.360 4.120 -0.002 0.000 0.308 130 V C 0.387 176.481 176.094 0.000 0.000 1.070 130 V CA -0.927 61.322 62.300 -0.086 0.000 1.056 130 V CB 1.427 33.190 31.823 -0.099 0.000 1.084 130 V HN 0.877 nan 8.190 nan 0.000 0.471 131 S N 1.373 117.106 115.700 0.055 0.000 2.572 131 S HA 0.081 4.550 4.470 -0.002 0.000 0.279 131 S C 1.085 175.760 174.600 0.126 0.000 1.341 131 S CA 0.414 58.660 58.200 0.078 0.000 1.043 131 S CB 0.619 63.872 63.200 0.088 0.000 0.887 131 S HN 0.927 nan 8.310 nan 0.000 0.516 132 T N 1.636 116.253 114.554 0.105 0.000 2.699 132 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 132 T C 1.676 176.483 174.700 0.177 0.000 1.036 132 T CA 2.076 64.254 62.100 0.129 0.000 1.147 132 T CB -0.709 68.204 68.868 0.075 0.000 0.862 132 T HN 0.910 nan 8.240 nan 0.000 0.446 133 E N 1.377 121.664 120.200 0.146 0.000 2.072 133 E HA -0.253 4.097 4.350 -0.002 0.000 0.218 133 E C 2.053 178.809 176.600 0.260 0.000 1.051 133 E CA 2.209 58.713 56.400 0.173 0.000 0.880 133 E CB -0.354 29.421 29.700 0.125 0.000 0.783 133 E HN 0.595 nan 8.360 nan 0.000 0.473 134 E N -0.335 120.027 120.200 0.270 0.000 2.085 134 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 134 E C 2.354 179.244 176.600 0.484 0.000 0.994 134 E CA 1.402 58.036 56.400 0.390 0.000 0.801 134 E CB -0.269 29.665 29.700 0.389 0.000 0.743 134 E HN 0.416 nan 8.360 nan 0.000 0.453 135 I N 0.430 121.261 120.570 0.435 0.000 2.194 135 I HA -0.291 3.878 4.170 -0.002 0.000 0.246 135 I C 2.281 178.646 176.117 0.413 0.000 1.093 135 I CA 1.034 62.610 61.300 0.460 0.000 1.355 135 I CB -0.300 37.927 38.000 0.378 0.000 1.046 135 I HN 0.111 nan 8.210 nan 0.000 0.413 136 F N 1.864 121.944 119.950 0.217 0.000 2.051 136 F HA -0.259 4.267 4.527 -0.002 0.000 0.296 136 F C 2.621 178.511 175.800 0.149 0.000 1.122 136 F CA 2.298 60.404 58.000 0.176 0.000 1.201 136 F CB -0.836 38.228 39.000 0.108 0.000 0.978 136 F HN -0.021 nan 8.300 nan 0.000 0.472 137 T N 0.010 114.593 114.554 0.048 0.000 2.565 137 T HA -0.337 4.012 4.350 -0.002 0.000 0.265 137 T C 1.734 176.225 174.700 -0.349 0.000 1.082 137 T CA 2.474 64.455 62.100 -0.198 0.000 1.173 137 T CB -1.146 67.609 68.868 -0.189 0.000 0.864 137 T HN 0.369 nan 8.240 nan 0.000 0.425 138 Y N -0.192 120.062 120.300 -0.078 0.000 2.293 138 Y HA -0.034 4.515 4.550 -0.001 0.000 0.291 138 Y C 2.413 178.179 175.900 -0.223 0.000 1.137 138 Y CA 0.541 58.520 58.100 -0.202 0.000 1.202 138 Y CB -0.412 37.801 38.460 -0.411 0.000 0.990 138 Y HN 0.372 nan 8.280 nan 0.000 0.537 139 W N 0.595 121.769 121.300 -0.211 0.000 2.342 139 W HA -0.207 4.452 4.660 -0.001 0.000 0.297 139 W C 1.534 177.817 176.519 -0.393 0.000 1.213 139 W CA 1.966 59.098 57.345 -0.355 0.000 1.251 139 W CB -0.252 28.987 29.460 -0.368 0.000 1.136 139 W HN 0.002 nan 8.180 nan 0.000 0.526 140 S N 0.644 116.066 115.700 -0.463 0.000 2.496 140 S HA -0.066 4.403 4.470 -0.002 0.000 0.224 140 S C 1.658 176.006 174.600 -0.420 0.000 0.996 140 S CA 0.952 58.835 58.200 -0.528 0.000 0.927 140 S CB -0.238 62.606 63.200 -0.593 0.000 0.774 140 S HN 0.241 nan 8.310 nan 0.000 0.524 141 M N 0.578 119.963 119.600 -0.358 0.000 2.506 141 M HA 0.104 4.583 4.480 -0.002 0.000 0.260 141 M C 0.493 176.640 176.300 -0.254 0.000 1.104 141 M CA 0.413 55.561 55.300 -0.254 0.000 1.112 141 M CB 0.095 32.585 32.600 -0.184 0.000 1.401 141 M HN -0.024 nan 8.290 nan 0.000 0.473 142 R N 2.189 122.464 120.500 -0.374 0.000 2.458 142 R HA 0.074 4.413 4.340 -0.002 0.000 0.303 142 R C -2.297 173.776 176.300 -0.379 0.000 1.013 142 R CA -1.220 54.636 56.100 -0.406 0.000 1.026 142 R CB -0.301 29.566 30.300 -0.721 0.000 0.948 142 R HN -0.019 nan 8.270 nan 0.000 0.417 143 P HA -0.034 nan 4.420 nan 0.000 0.265 143 P C 0.051 177.201 177.300 -0.250 0.000 1.193 143 P CA 0.043 63.022 63.100 -0.203 0.000 0.765 143 P CB 0.536 32.161 31.700 -0.126 0.000 0.823 144 R N 2.651 123.015 120.500 -0.227 0.000 2.241 144 R HA -0.090 4.249 4.340 -0.002 0.000 0.224 144 R C 1.958 178.168 176.300 -0.150 0.000 1.101 144 R CA 1.917 57.884 56.100 -0.222 0.000 0.995 144 R CB -1.392 28.807 30.300 -0.169 0.000 0.870 144 R HN 0.504 nan 8.270 nan 0.000 0.463 145 G N 0.085 108.818 108.800 -0.112 0.000 2.448 145 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 145 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 145 G C 1.487 176.351 174.900 -0.060 0.000 1.127 145 G CA 0.608 45.669 45.100 -0.065 0.000 0.766 145 G HN 0.514 nan 8.290 nan 0.000 0.552 146 A N -0.238 122.518 122.820 -0.107 0.000 1.997 146 A HA 0.180 4.499 4.320 -0.002 0.000 0.212 146 A C 2.227 179.717 177.584 -0.157 0.000 1.178 146 A CA 1.104 53.081 52.037 -0.101 0.000 0.698 146 A CB -0.142 18.785 19.000 -0.121 0.000 0.842 146 A HN 0.370 nan 8.150 nan 0.000 0.458 147 Q N -0.152 119.469 119.800 -0.299 0.000 2.096 147 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 147 Q C 1.976 178.013 176.000 0.062 0.000 0.982 147 Q CA 1.418 56.987 55.803 -0.390 0.000 0.850 147 Q CB -0.309 28.125 28.738 -0.507 0.000 0.901 147 Q HN 0.656 nan 8.270 nan 0.000 0.422 148 L N -0.409 120.825 121.223 0.017 0.000 2.027 148 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 148 L C 2.453 179.438 176.870 0.192 0.000 1.074 148 L CA 1.180 56.087 54.840 0.113 0.000 0.745 148 L CB -0.969 41.122 42.059 0.055 0.000 0.898 148 L HN 0.349 nan 8.230 nan 0.000 0.433 149 G N -0.258 108.610 108.800 0.113 0.000 2.476 149 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 149 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 149 G C 1.739 176.735 174.900 0.161 0.000 1.164 149 G CA 1.062 46.233 45.100 0.117 0.000 0.768 149 G HN 0.495 nan 8.290 nan 0.000 0.560 150 A N 0.103 123.026 122.820 0.172 0.000 1.851 150 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 150 A C 2.210 179.886 177.584 0.153 0.000 1.195 150 A CA 1.659 53.800 52.037 0.174 0.000 0.622 150 A CB -0.915 18.175 19.000 0.150 0.000 0.831 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 W N -0.331 121.037 121.300 0.112 0.000 2.342 151 W HA -0.111 4.548 4.660 -0.000 0.000 0.297 151 W C 2.755 179.348 176.519 0.123 0.000 1.213 151 W CA 1.810 59.225 57.345 0.117 0.000 1.251 151 W CB -0.121 29.438 29.460 0.165 0.000 1.136 151 W HN 0.429 nan 8.180 nan 0.000 0.526 152 A N -0.831 122.189 122.820 0.334 0.000 1.930 152 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 152 A C 1.452 179.138 177.584 0.170 0.000 1.175 152 A CA 1.217 53.391 52.037 0.229 0.000 0.627 152 A CB -0.975 18.129 19.000 0.173 0.000 0.815 152 A HN -0.006 nan 8.150 nan 0.000 0.443 153 S N 0.413 116.204 115.700 0.152 0.000 2.507 153 S HA 0.135 4.604 4.470 -0.002 0.000 0.299 153 S C 0.232 174.895 174.600 0.105 0.000 1.214 153 S CA -0.184 58.086 58.200 0.117 0.000 1.137 153 S CB -0.181 63.089 63.200 0.117 0.000 1.009 153 S HN 0.491 nan 8.310 nan 0.000 0.512 154 Q N 3.879 123.736 119.800 0.095 0.000 3.181 154 Q HA 0.131 4.470 4.340 -0.002 0.000 0.293 154 Q C -0.315 175.725 176.000 0.067 0.000 1.406 154 Q CA -0.563 55.291 55.803 0.085 0.000 1.026 154 Q CB 0.122 28.909 28.738 0.082 0.000 1.630 154 Q HN 0.623 nan 8.270 nan 0.000 0.553 155 Q N 0.251 120.088 119.800 0.063 0.000 3.416 155 Q HA -0.198 4.141 4.340 -0.002 0.000 0.383 155 Q C 0.094 176.124 176.000 0.050 0.000 1.155 155 Q CA 0.989 56.825 55.803 0.055 0.000 0.990 155 Q CB -0.528 28.238 28.738 0.047 0.000 1.288 155 Q HN 0.718 nan 8.270 nan 0.000 0.571 156 S N 0.610 116.339 115.700 0.047 0.000 3.232 156 S HA -0.294 4.175 4.470 -0.002 0.000 0.301 156 S C 0.441 175.064 174.600 0.038 0.000 0.795 156 S CA 1.399 59.623 58.200 0.040 0.000 1.314 156 S CB -1.260 61.962 63.200 0.036 0.000 0.834 156 S HN 0.619 nan 8.310 nan 0.000 0.436 157 R N 1.058 121.583 120.500 0.041 0.000 2.393 157 R HA 0.543 4.882 4.340 -0.002 0.000 0.310 157 R C -2.799 173.521 176.300 0.035 0.000 0.968 157 R CA -2.035 54.089 56.100 0.039 0.000 0.867 157 R CB 0.613 30.940 30.300 0.045 0.000 1.124 157 R HN 0.012 nan 8.270 nan 0.000 0.450 158 P HA 0.020 nan 4.420 nan 0.000 0.266 158 P C -1.141 176.176 177.300 0.028 0.000 1.195 158 P CA -0.235 62.880 63.100 0.026 0.000 0.768 158 P CB 0.808 32.521 31.700 0.022 0.000 0.838 159 V N 1.169 121.098 119.914 0.026 0.000 2.760 159 V HA 0.638 4.757 4.120 -0.002 0.000 0.309 159 V C 0.917 177.025 176.094 0.023 0.000 1.077 159 V CA -0.218 62.098 62.300 0.027 0.000 0.910 159 V CB 1.826 33.667 31.823 0.031 0.000 1.008 159 V HN 0.707 nan 8.190 nan 0.000 0.424 160 G N 1.947 110.760 108.800 0.021 0.000 2.727 160 G HA2 0.432 4.391 3.960 -0.002 0.000 0.207 160 G HA3 0.432 4.391 3.960 -0.002 0.000 0.207 160 G C 0.303 175.214 174.900 0.018 0.000 1.060 160 G CA 0.751 45.861 45.100 0.018 0.000 0.814 160 G HN 0.843 nan 8.290 nan 0.000 0.576 161 S N -1.053 114.659 115.700 0.020 0.000 2.685 161 S HA 0.569 5.038 4.470 -0.002 0.000 0.282 161 S C 0.395 175.008 174.600 0.023 0.000 1.159 161 S CA -0.730 57.481 58.200 0.020 0.000 0.833 161 S CB 2.437 65.647 63.200 0.018 0.000 1.151 161 S HN 0.074 nan 8.310 nan 0.000 0.485 162 R N 0.402 120.915 120.500 0.022 0.000 2.173 162 R HA 0.382 4.721 4.340 -0.002 0.000 0.208 162 R C 1.950 178.265 176.300 0.025 0.000 1.035 162 R CA 1.439 57.553 56.100 0.024 0.000 1.004 162 R CB -1.052 29.261 30.300 0.021 0.000 0.917 162 R HN 0.763 nan 8.270 nan 0.000 0.462 163 A N 0.665 123.498 122.820 0.022 0.000 1.902 163 A HA -0.212 4.108 4.320 -0.002 0.000 0.217 163 A C 2.095 179.694 177.584 0.025 0.000 1.181 163 A CA 1.518 53.568 52.037 0.022 0.000 0.623 163 A CB -0.672 18.339 19.000 0.018 0.000 0.818 163 A HN 0.588 nan 8.150 nan 0.000 0.443 164 Q N -0.504 119.311 119.800 0.026 0.000 2.234 164 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 164 Q C 1.881 177.903 176.000 0.037 0.000 0.980 164 Q CA 1.230 57.051 55.803 0.030 0.000 0.869 164 Q CB -0.203 28.552 28.738 0.029 0.000 0.912 164 Q HN 0.691 nan 8.270 nan 0.000 0.436 165 L N 0.347 121.593 121.223 0.038 0.000 2.109 165 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 165 L C 1.886 178.785 176.870 0.047 0.000 1.086 165 L CA 0.959 55.826 54.840 0.045 0.000 0.760 165 L CB -0.283 41.802 42.059 0.043 0.000 0.910 165 L HN 0.269 nan 8.230 nan 0.000 0.437 166 D N -0.068 120.356 120.400 0.039 0.000 2.117 166 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 166 D C 1.866 178.188 176.300 0.038 0.000 0.982 166 D CA 0.986 55.008 54.000 0.037 0.000 0.828 166 D CB -0.159 40.659 40.800 0.029 0.000 0.967 166 D HN 0.239 nan 8.370 nan 0.000 0.464 167 N N 0.879 119.600 118.700 0.035 0.000 2.166 167 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 167 N C 1.813 177.348 175.510 0.042 0.000 1.019 167 N CA 0.641 53.710 53.050 0.033 0.000 0.856 167 N CB -0.246 38.258 38.487 0.028 0.000 0.993 167 N HN 0.399 nan 8.380 nan 0.000 0.426 168 Q N -0.013 119.818 119.800 0.053 0.000 2.061 168 Q HA -0.133 4.206 4.340 -0.002 0.000 0.204 168 Q C 1.977 178.028 176.000 0.084 0.000 0.984 168 Q CA 1.067 56.912 55.803 0.071 0.000 0.846 168 Q CB -0.242 28.543 28.738 0.079 0.000 0.902 168 Q HN 0.238 nan 8.270 nan 0.000 0.421 169 L N 0.528 121.799 121.223 0.079 0.000 2.056 169 L HA -0.079 4.261 4.340 -0.002 0.000 0.207 169 L C 2.159 179.070 176.870 0.068 0.000 1.078 169 L CA 1.914 56.805 54.840 0.085 0.000 0.749 169 L CB -0.756 41.345 42.059 0.071 0.000 0.901 169 L HN 0.124 nan 8.230 nan 0.000 0.433 170 A N -0.427 122.422 122.820 0.048 0.000 1.865 170 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 170 A C 2.321 179.922 177.584 0.028 0.000 1.191 170 A CA 1.983 54.040 52.037 0.034 0.000 0.623 170 A CB -0.904 18.111 19.000 0.024 0.000 0.826 170 A HN 0.651 nan 8.150 nan 0.000 0.444 171 E N -0.175 120.042 120.200 0.028 0.000 2.085 171 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 171 E C 1.762 178.362 176.600 0.000 0.000 0.994 171 E CA 1.772 58.178 56.400 0.010 0.000 0.801 171 E CB -0.201 29.511 29.700 0.020 0.000 0.743 171 E HN 0.321 nan 8.360 nan 0.000 0.453 172 V N 0.884 120.829 119.914 0.052 0.000 2.548 172 V HA -0.191 3.928 4.120 -0.002 0.000 0.249 172 V C 2.355 178.515 176.094 0.110 0.000 1.055 172 V CA 1.992 64.347 62.300 0.091 0.000 1.065 172 V CB -0.642 31.310 31.823 0.214 0.000 0.681 172 V HN 0.370 nan 8.190 nan 0.000 0.462 173 T N 0.210 114.815 114.554 0.085 0.000 2.777 173 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 173 T C 2.025 176.749 174.700 0.039 0.000 1.040 173 T CA 1.819 63.966 62.100 0.077 0.000 1.141 173 T CB -0.261 68.637 68.868 0.050 0.000 0.868 173 T HN 0.505 nan 8.240 nan 0.000 0.444 174 R N 1.382 121.879 120.500 -0.004 0.000 2.073 174 R HA -0.059 4.280 4.340 -0.002 0.000 0.234 174 R C 2.535 178.780 176.300 -0.092 0.000 1.134 174 R CA 1.637 57.716 56.100 -0.036 0.000 0.952 174 R CB -0.300 29.977 30.300 -0.040 0.000 0.850 174 R HN 0.276 nan 8.270 nan 0.000 0.433 175 R N -0.692 119.705 120.500 -0.171 0.000 2.159 175 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 175 R C 0.856 176.838 176.300 -0.530 0.000 1.131 175 R CA 1.720 57.590 56.100 -0.383 0.000 0.982 175 R CB -0.077 29.897 30.300 -0.542 0.000 0.868 175 R HN 0.374 nan 8.270 nan 0.000 0.453 176 F N -1.089 118.781 119.950 -0.133 0.000 2.706 176 F HA 0.359 4.885 4.527 -0.002 0.000 0.313 176 F C 1.929 177.676 175.800 -0.089 0.000 1.096 176 F CA -0.052 57.863 58.000 -0.141 0.000 1.219 176 F CB 0.526 39.412 39.000 -0.191 0.000 1.051 176 F HN 0.053 nan 8.300 nan 0.000 0.568 177 A N 0.262 123.125 122.820 0.070 0.000 1.940 177 A HA -0.262 4.057 4.320 -0.002 0.000 0.221 177 A C 1.590 179.192 177.584 0.030 0.000 1.190 177 A CA 2.401 54.460 52.037 0.037 0.000 0.647 177 A CB -0.577 18.427 19.000 0.005 0.000 0.821 177 A HN 0.257 nan 8.150 nan 0.000 0.457 178 D N -0.660 119.754 120.400 0.023 0.000 2.325 178 D HA 0.089 4.728 4.640 -0.002 0.000 0.225 178 D C 0.257 176.577 176.300 0.034 0.000 1.096 178 D CA 0.295 54.305 54.000 0.017 0.000 0.844 178 D CB 0.203 41.004 40.800 0.002 0.000 0.925 178 D HN 0.318 nan 8.370 nan 0.000 0.513 179 Q N 0.618 120.456 119.800 0.063 0.000 2.333 179 Q HA 0.157 4.496 4.340 -0.002 0.000 0.267 179 Q C -0.164 175.853 176.000 0.029 0.000 1.012 179 Q CA -0.286 55.560 55.803 0.071 0.000 0.824 179 Q CB 2.023 30.860 28.738 0.164 0.000 1.290 179 Q HN -0.080 nan 8.270 nan 0.000 0.449 180 D N 0.974 121.381 120.400 0.013 0.000 2.417 180 D HA 0.017 4.656 4.640 -0.002 0.000 0.207 180 D C -0.257 176.028 176.300 -0.025 0.000 1.075 180 D CA 0.507 54.499 54.000 -0.013 0.000 0.851 180 D CB 0.929 41.723 40.800 -0.009 0.000 0.976 180 D HN 0.330 nan 8.370 nan 0.000 0.505 181 Q N 1.272 121.070 119.800 -0.003 0.000 2.788 181 Q HA 0.270 4.609 4.340 -0.002 0.000 0.261 181 Q C -0.494 175.517 176.000 0.020 0.000 1.029 181 Q CA -0.322 55.489 55.803 0.013 0.000 0.848 181 Q CB 0.685 29.457 28.738 0.057 0.000 1.185 181 Q HN 0.195 nan 8.270 nan 0.000 0.482 182 I N 4.841 125.373 120.570 -0.063 0.000 2.741 182 I HA -0.006 4.163 4.170 -0.002 0.000 0.288 182 I C -1.764 174.431 176.117 0.130 0.000 1.192 182 I CA -0.856 60.330 61.300 -0.190 0.000 1.426 182 I CB 0.281 38.072 38.000 -0.348 0.000 1.367 182 I HN 0.247 nan 8.210 nan 0.000 0.563 183 P HA 0.139 nan 4.420 nan 0.000 0.279 183 P C -0.585 176.753 177.300 0.063 0.000 1.252 183 P CA -0.395 62.815 63.100 0.185 0.000 0.811 183 P CB 0.835 32.647 31.700 0.186 0.000 1.035 184 V N 2.972 122.596 119.914 -0.483 0.000 2.557 184 V HA -0.009 4.110 4.120 -0.002 0.000 0.301 184 V C -1.774 173.921 176.094 -0.665 0.000 1.026 184 V CA -0.547 61.031 62.300 -1.204 0.000 1.137 184 V CB -1.030 30.400 31.823 -0.655 0.000 0.917 184 V HN 0.595 nan 8.190 nan 0.000 0.484 185 P HA 0.112 nan 4.420 nan 0.000 0.268 185 P C -1.637 175.371 177.300 -0.488 0.000 1.208 185 P CA -1.163 61.276 63.100 -1.102 0.000 0.777 185 P CB 0.043 30.980 31.700 -1.272 0.000 0.875 186 P HA -0.096 nan 4.420 nan 0.000 0.218 186 P C 0.803 178.079 177.300 -0.041 0.000 1.148 186 P CA 1.632 64.669 63.100 -0.104 0.000 0.822 186 P CB -0.027 31.646 31.700 -0.046 0.000 0.784 187 G N -1.418 107.344 108.800 -0.062 0.000 4.644 187 G HA2 0.258 4.217 3.960 -0.002 0.000 0.307 187 G HA3 0.258 4.217 3.960 -0.002 0.000 0.307 187 G C -1.407 173.424 174.900 -0.116 0.000 1.331 187 G CA -0.290 44.828 45.100 0.029 0.000 1.059 187 G HN 0.141 nan 8.290 nan 0.000 0.590 188 W N 1.206 122.253 121.300 -0.422 0.000 2.471 188 W HA 0.656 5.315 4.660 -0.001 0.000 0.318 188 W C 0.235 176.414 176.519 -0.566 0.000 1.034 188 W CA -0.285 56.759 57.345 -0.503 0.000 1.224 188 W CB 1.752 30.948 29.460 -0.440 0.000 1.335 188 W HN 0.286 nan 8.180 nan 0.000 0.452 189 G N 2.198 110.310 108.800 -1.146 0.000 2.871 189 G HA2 0.655 4.614 3.960 -0.002 0.000 0.282 189 G HA3 0.655 4.614 3.960 -0.002 0.000 0.282 189 G C -0.970 173.451 174.900 -0.799 0.000 1.212 189 G CA -0.220 44.425 45.100 -0.758 0.000 0.812 189 G HN 0.756 nan 8.290 nan 0.000 0.547 190 G N -1.960 106.475 108.800 -0.608 0.000 2.714 190 G HA2 0.656 4.615 3.960 -0.002 0.000 0.292 190 G HA3 0.656 4.615 3.960 -0.002 0.000 0.292 190 G C -2.079 172.205 174.900 -1.026 0.000 1.308 190 G CA -0.645 43.853 45.100 -1.003 0.000 0.964 190 G HN 0.432 nan 8.290 nan 0.000 0.484 191 Y N -0.949 118.724 120.300 -1.046 0.000 2.545 191 Y HA 0.690 5.239 4.550 -0.002 0.000 0.348 191 Y C 0.323 175.880 175.900 -0.573 0.000 1.002 191 Y CA -0.942 56.720 58.100 -0.730 0.000 1.039 191 Y CB 2.663 40.671 38.460 -0.754 0.000 1.271 191 Y HN 0.593 nan 8.280 nan 0.000 0.467 192 R N 3.118 123.560 120.500 -0.098 0.000 2.483 192 R HA 0.594 4.933 4.340 -0.002 0.000 0.303 192 R C -1.983 174.341 176.300 0.041 0.000 0.987 192 R CA -0.484 55.596 56.100 -0.034 0.000 0.881 192 R CB 0.720 30.986 30.300 -0.057 0.000 1.177 192 R HN 0.782 nan 8.270 nan 0.000 0.451 193 I N 4.290 124.912 120.570 0.087 0.000 2.379 193 I HA 0.234 4.403 4.170 -0.002 0.000 0.290 193 I C 0.811 176.948 176.117 0.032 0.000 1.063 193 I CA -0.403 60.931 61.300 0.056 0.000 1.351 193 I CB 1.410 39.442 38.000 0.052 0.000 1.410 193 I HN 0.702 nan 8.210 nan 0.000 0.505 194 A N 9.744 132.572 122.820 0.014 0.000 2.511 194 A HA 0.265 4.584 4.320 -0.002 0.000 0.242 194 A C -1.805 175.743 177.584 -0.060 0.000 1.069 194 A CA -1.047 50.994 52.037 0.006 0.000 0.763 194 A CB -0.387 18.620 19.000 0.012 0.000 1.001 194 A HN 0.599 nan 8.150 nan 0.000 0.498 195 P HA 0.032 nan 4.420 nan 0.000 0.238 195 P C 0.379 177.500 177.300 -0.298 0.000 1.714 195 P CA 0.167 63.035 63.100 -0.387 0.000 0.908 195 P CB 0.077 31.311 31.700 -0.777 0.000 1.893 196 E N 0.948 121.056 120.200 -0.152 0.000 2.077 196 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 196 E C 0.284 176.812 176.600 -0.121 0.000 0.989 196 E CA 0.919 57.260 56.400 -0.098 0.000 0.800 196 E CB 0.067 29.748 29.700 -0.031 0.000 0.746 196 E HN 0.349 nan 8.360 nan 0.000 0.452 197 I N 1.047 121.533 120.570 -0.139 0.000 2.534 197 I HA 0.268 4.437 4.170 -0.002 0.000 0.288 197 I C -1.322 174.695 176.117 -0.165 0.000 1.077 197 I CA -0.971 60.258 61.300 -0.119 0.000 1.051 197 I CB 2.352 40.315 38.000 -0.062 0.000 1.234 197 I HN -0.214 nan 8.210 nan 0.000 0.425 198 V N 5.231 125.035 119.914 -0.182 0.000 2.531 198 V HA 0.448 4.567 4.120 -0.002 0.000 0.301 198 V C -0.445 175.563 176.094 -0.144 0.000 1.034 198 V CA -0.572 61.582 62.300 -0.243 0.000 0.865 198 V CB 2.115 33.697 31.823 -0.402 0.000 0.995 198 V HN 0.767 nan 8.190 nan 0.000 0.424 199 E N 3.615 123.709 120.200 -0.177 0.000 2.234 199 E HA 0.596 4.945 4.350 -0.002 0.000 0.266 199 E C -1.882 174.576 176.600 -0.237 0.000 0.877 199 E CA -0.588 55.781 56.400 -0.051 0.000 0.758 199 E CB 1.666 31.450 29.700 0.139 0.000 1.170 199 E HN 0.504 nan 8.360 nan 0.000 0.415 200 F N 3.471 123.443 119.950 0.035 0.000 2.436 200 F HA 0.414 4.941 4.527 -0.001 0.000 0.340 200 F C -0.540 175.406 175.800 0.243 0.000 1.113 200 F CA -0.667 57.358 58.000 0.041 0.000 1.022 200 F CB 0.997 39.849 39.000 -0.247 0.000 1.128 200 F HN 0.451 nan 8.300 nan 0.000 0.466 201 W N 5.960 127.457 121.300 0.330 0.000 2.554 201 W HA 0.413 5.072 4.660 -0.001 0.000 0.324 201 W C -1.316 175.421 176.519 0.362 0.000 1.018 201 W CA -0.649 56.850 57.345 0.257 0.000 1.243 201 W CB 1.078 30.612 29.460 0.123 0.000 1.345 201 W HN 0.403 nan 8.180 nan 0.000 0.441 202 Q N 5.378 125.094 119.800 -0.140 0.000 2.368 202 Q HA 0.460 4.799 4.340 -0.002 0.000 0.263 202 Q C 0.293 175.837 176.000 -0.760 0.000 1.009 202 Q CA -0.510 55.140 55.803 -0.254 0.000 0.818 202 Q CB 1.245 29.948 28.738 -0.059 0.000 1.239 202 Q HN 0.731 nan 8.270 nan 0.000 0.464 203 G N 3.373 111.581 108.800 -0.987 0.000 2.569 203 G HA2 0.325 4.284 3.960 -0.002 0.000 0.249 203 G HA3 0.325 4.284 3.960 -0.002 0.000 0.249 203 G C -0.536 174.272 174.900 -0.154 0.000 1.216 203 G CA -0.384 44.286 45.100 -0.717 0.000 0.845 203 G HN 0.554 nan 8.290 nan 0.000 0.568 204 R N 0.748 121.288 120.500 0.067 0.000 2.604 204 R HA 0.198 4.537 4.340 -0.002 0.000 0.281 204 R C 0.375 176.702 176.300 0.046 0.000 1.020 204 R CA -0.870 55.234 56.100 0.008 0.000 0.899 204 R CB 1.866 32.126 30.300 -0.067 0.000 1.205 204 R HN 0.562 nan 8.270 nan 0.000 0.450 205 E N 1.349 121.568 120.200 0.032 0.000 2.253 205 E HA -0.208 4.141 4.350 -0.002 0.000 0.202 205 E C 0.683 177.289 176.600 0.011 0.000 1.014 205 E CA 1.623 58.044 56.400 0.036 0.000 0.823 205 E CB 0.057 29.769 29.700 0.021 0.000 0.736 205 E HN 0.528 nan 8.360 nan 0.000 0.478 206 N N -0.143 118.535 118.700 -0.036 0.000 2.376 206 N HA 0.035 4.774 4.740 -0.002 0.000 0.249 206 N C -0.031 175.409 175.510 -0.116 0.000 1.140 206 N CA -0.187 52.831 53.050 -0.054 0.000 0.870 206 N CB 0.507 38.962 38.487 -0.053 0.000 1.124 206 N HN -0.186 nan 8.380 nan 0.000 0.505 207 R N -1.292 119.108 120.500 -0.165 0.000 4.010 207 R HA -0.150 4.189 4.340 -0.002 0.000 0.409 207 R C -0.416 175.429 176.300 -0.759 0.000 1.120 207 R CA 0.888 56.732 56.100 -0.427 0.000 1.244 207 R CB -2.096 28.096 30.300 -0.180 0.000 1.799 207 R HN 0.430 nan 8.270 nan 0.000 0.559 208 M N 2.025 121.346 119.600 -0.465 0.000 3.347 208 M HA 0.139 4.618 4.480 -0.002 0.000 0.260 208 M C -0.054 176.055 176.300 -0.318 0.000 1.362 208 M CA -0.009 55.088 55.300 -0.338 0.000 1.497 208 M CB -0.344 32.146 32.600 -0.183 0.000 1.080 208 M HN 0.076 nan 8.290 nan 0.000 0.592 209 H N 0.372 119.358 119.070 -0.139 0.000 2.815 209 H HA 0.106 4.661 4.556 -0.001 0.000 0.350 209 H C -0.034 175.124 175.328 -0.283 0.000 1.080 209 H CA 0.220 56.078 56.048 -0.317 0.000 1.433 209 H CB 0.499 30.020 29.762 -0.402 0.000 1.432 209 H HN 0.433 nan 8.280 nan 0.000 0.592 210 N N 2.191 120.746 118.700 -0.242 0.000 2.426 210 N HA 0.240 4.979 4.740 -0.002 0.000 0.257 210 N C -0.666 174.752 175.510 -0.154 0.000 1.002 210 N CA -0.509 52.417 53.050 -0.207 0.000 0.942 210 N CB 0.921 39.254 38.487 -0.257 0.000 1.112 210 N HN 0.383 nan 8.380 nan 0.000 0.499 211 R N 3.034 123.505 120.500 -0.048 0.000 2.422 211 R HA 0.422 4.761 4.340 -0.002 0.000 0.307 211 R C -0.984 175.374 176.300 0.096 0.000 1.004 211 R CA -0.620 55.535 56.100 0.091 0.000 0.882 211 R CB 1.152 31.550 30.300 0.163 0.000 1.164 211 R HN 0.430 nan 8.270 nan 0.000 0.489 212 I N 2.935 123.595 120.570 0.151 0.000 2.362 212 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 212 I C 0.114 176.380 176.117 0.248 0.000 0.994 212 I CA -0.678 60.739 61.300 0.195 0.000 1.158 212 I CB 1.630 39.732 38.000 0.169 0.000 1.315 212 I HN 0.457 nan 8.210 nan 0.000 0.451 213 R N 5.414 126.039 120.500 0.208 0.000 2.346 213 R HA 0.687 5.026 4.340 -0.002 0.000 0.311 213 R C -1.489 174.897 176.300 0.143 0.000 0.983 213 R CA -0.443 55.752 56.100 0.158 0.000 0.880 213 R CB 1.675 32.045 30.300 0.116 0.000 1.100 213 R HN 0.472 nan 8.270 nan 0.000 0.453 214 V N 3.087 123.071 119.914 0.116 0.000 2.417 214 V HA 0.803 4.922 4.120 -0.002 0.000 0.291 214 V C -0.484 175.619 176.094 0.014 0.000 1.024 214 V CA -0.648 61.706 62.300 0.090 0.000 0.861 214 V CB 1.294 33.204 31.823 0.146 0.000 0.985 214 V HN 0.950 nan 8.190 nan 0.000 0.436 215 A N 3.660 126.489 122.820 0.014 0.000 2.500 215 A HA 0.655 4.974 4.320 -0.002 0.000 0.291 215 A C 0.003 177.589 177.584 0.004 0.000 1.048 215 A CA -0.564 51.469 52.037 -0.007 0.000 0.791 215 A CB 0.544 19.540 19.000 -0.006 0.000 1.309 215 A HN 1.077 nan 8.150 nan 0.000 0.397 216 N N 1.353 120.056 118.700 0.005 0.000 2.740 216 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 216 N C 1.140 176.665 175.510 0.024 0.000 1.062 216 N CA 1.793 54.852 53.050 0.015 0.000 0.704 216 N CB -1.024 37.468 38.487 0.007 0.000 0.968 216 N HN 2.410 nan 8.380 nan 0.000 0.547 217 G N -1.840 106.987 108.800 0.044 0.000 2.343 217 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.264 217 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.264 217 G C 0.596 175.509 174.900 0.021 0.000 0.989 217 G CA 1.558 46.689 45.100 0.052 0.000 0.627 217 G HN 0.997 nan 8.290 nan 0.000 0.549 218 R N -0.074 120.428 120.500 0.003 0.000 2.694 218 R HA 0.750 5.089 4.340 -0.002 0.000 0.268 218 R C 0.331 176.614 176.300 -0.029 0.000 1.061 218 R CA 0.649 56.733 56.100 -0.028 0.000 1.133 218 R CB 0.103 30.389 30.300 -0.023 0.000 1.020 218 R HN 0.775 nan 8.270 nan 0.000 0.475 219 L N 0.812 121.976 121.223 -0.098 0.000 2.346 219 L HA 0.597 4.936 4.340 -0.002 0.000 0.274 219 L C 0.173 177.024 176.870 -0.031 0.000 1.007 219 L CA -0.748 54.047 54.840 -0.074 0.000 0.818 219 L CB 2.195 44.119 42.059 -0.225 0.000 1.284 219 L HN 0.861 nan 8.230 nan 0.000 0.424 220 E N 2.495 122.787 120.200 0.154 0.000 2.275 220 E HA 0.312 4.661 4.350 -0.002 0.000 0.270 220 E C -1.374 175.407 176.600 0.303 0.000 0.882 220 E CA -0.855 55.671 56.400 0.210 0.000 0.758 220 E CB 2.501 32.271 29.700 0.117 0.000 1.195 220 E HN 0.469 nan 8.360 nan 0.000 0.419 221 R N 5.006 125.699 120.500 0.322 0.000 2.297 221 R HA 0.391 4.730 4.340 -0.002 0.000 0.308 221 R C -0.816 175.544 176.300 0.099 0.000 1.029 221 R CA -0.336 55.853 56.100 0.149 0.000 0.929 221 R CB 0.498 30.779 30.300 -0.030 0.000 1.046 221 R HN 0.448 nan 8.270 nan 0.000 0.461 222 L N 3.518 124.791 121.223 0.083 0.000 2.322 222 L HA 0.335 4.674 4.340 -0.002 0.000 0.279 222 L C 0.287 177.195 176.870 0.064 0.000 1.036 222 L CA -1.133 53.757 54.840 0.083 0.000 0.807 222 L CB 1.695 43.823 42.059 0.114 0.000 1.226 222 L HN 0.476 nan 8.230 nan 0.000 0.433 223 Q N 2.216 122.051 119.800 0.058 0.000 2.315 223 Q HA 0.024 4.363 4.340 -0.002 0.000 0.289 223 Q C -1.607 174.443 176.000 0.083 0.000 1.044 223 Q CA -1.157 54.675 55.803 0.048 0.000 0.920 223 Q CB 0.858 29.620 28.738 0.040 0.000 1.214 223 Q HN 0.352 nan 8.270 nan 0.000 0.392 224 P HA -0.172 nan 4.420 nan 0.000 0.216 224 P C 0.771 178.207 177.300 0.227 0.000 1.157 224 P CA 1.665 64.859 63.100 0.157 0.000 0.880 224 P CB 0.108 31.829 31.700 0.035 0.000 0.791 225 G N -1.599 107.286 108.800 0.141 0.000 3.374 225 G HA2 0.319 4.278 3.960 -0.002 0.000 0.252 225 G HA3 0.319 4.278 3.960 -0.002 0.000 0.252 225 G C -0.105 174.855 174.900 0.101 0.000 1.326 225 G CA 0.669 45.846 45.100 0.127 0.000 1.133 225 G HN 0.521 nan 8.290 nan 0.000 0.528 226 S N 0.000 115.772 115.700 0.121 0.000 2.498 226 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 226 S CA 0.000 58.260 58.200 0.101 0.000 1.107 226 S CB 0.000 63.241 63.200 0.068 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517