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 3o1q_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNNAHVDNEF LILQVNDAVF PIXXXXXXXG LETYIQQKKV TNKESALEYL DATA SEQUENCE KANLSSQFLY TEMLSLKLTY ESALQQDLKK ILGVEEVIML STSPMELRLA DATA SEQUENCE NQKLGNRFIK TLQAMNELDM GEFFNAYAQK TKDPTHATSY GVFAASLGIE DATA SEQUENCE LKKALRHYLY AQTSNMVINC VKSVPLSQND GQKILLSLQS PFNQLIEKTL DATA SEQUENCE ELDESHLCTA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.327 176.300 0.046 0.000 2.045 24 D CA 0.000 54.014 54.000 0.024 0.000 0.868 24 D CB 0.000 40.810 40.800 0.017 0.000 0.688 25 N N 1.752 120.479 118.700 0.044 0.000 2.272 25 N HA -0.087 4.652 4.740 -0.001 0.000 0.185 25 N C 0.560 176.141 175.510 0.119 0.000 1.014 25 N CA 0.912 54.007 53.050 0.074 0.000 0.870 25 N CB 0.178 38.698 38.487 0.055 0.000 0.975 25 N HN 0.223 nan 8.380 nan 0.000 0.433 26 N N -0.358 118.362 118.700 0.034 0.000 2.389 26 N HA 0.204 4.944 4.740 -0.001 0.000 0.260 26 N C 0.350 175.798 175.510 -0.103 0.000 1.191 26 N CA -0.040 52.951 53.050 -0.100 0.000 0.885 26 N CB 0.567 38.970 38.487 -0.140 0.000 1.162 26 N HN 0.149 nan 8.380 nan 0.000 0.512 27 A N 0.762 123.627 122.820 0.073 0.000 1.986 27 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 27 A C 1.642 179.275 177.584 0.082 0.000 1.171 27 A CA 1.343 53.427 52.037 0.078 0.000 0.640 27 A CB -0.656 18.408 19.000 0.107 0.000 0.811 27 A HN 0.524 nan 8.150 nan 0.000 0.451 28 H N -1.802 117.274 119.070 0.009 0.000 2.553 28 H HA 0.297 4.852 4.556 -0.001 0.000 0.265 28 H C 0.015 175.355 175.328 0.020 0.000 0.964 28 H CA 0.358 56.412 56.048 0.012 0.000 1.156 28 H CB -1.054 28.711 29.762 0.006 0.000 1.411 28 H HN 0.171 nan 8.280 nan 0.000 0.558 29 V N 2.415 122.080 119.914 -0.415 0.000 2.465 29 V HA 0.126 4.246 4.120 -0.001 0.000 0.279 29 V C -0.083 175.961 176.094 -0.083 0.000 1.045 29 V CA -0.580 61.563 62.300 -0.263 0.000 0.938 29 V CB 1.759 33.386 31.823 -0.326 0.000 0.986 29 V HN 0.227 nan 8.190 nan 0.000 0.467 30 D N 3.539 123.950 120.400 0.018 0.000 2.440 30 D HA 0.270 4.910 4.640 -0.001 0.000 0.239 30 D C 0.764 177.099 176.300 0.058 0.000 1.084 30 D CA -0.457 53.590 54.000 0.079 0.000 0.843 30 D CB 1.248 42.198 40.800 0.250 0.000 1.097 30 D HN 0.363 nan 8.370 nan 0.000 0.531 31 N N 2.522 121.208 118.700 -0.022 0.000 2.289 31 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 31 N C 1.151 176.614 175.510 -0.077 0.000 1.016 31 N CA 0.673 53.688 53.050 -0.060 0.000 0.872 31 N CB 0.234 38.656 38.487 -0.108 0.000 0.973 31 N HN 0.570 nan 8.380 nan 0.000 0.433 32 E N -0.313 119.818 120.200 -0.115 0.000 2.153 32 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 32 E C 1.370 177.786 176.600 -0.306 0.000 0.988 32 E CA 0.797 57.047 56.400 -0.249 0.000 0.811 32 E CB -0.225 29.258 29.700 -0.361 0.000 0.746 32 E HN 0.426 nan 8.360 nan 0.000 0.466 33 F N -0.076 119.862 119.950 -0.019 0.000 2.374 33 F HA 0.023 4.549 4.527 -0.001 0.000 0.291 33 F C 2.149 177.949 175.800 0.000 0.000 1.084 33 F CA 0.015 58.014 58.000 -0.000 0.000 1.413 33 F CB -0.375 38.629 39.000 0.007 0.000 1.099 33 F HN -0.019 nan 8.300 nan 0.000 0.534 34 L N 0.371 121.693 121.223 0.165 0.000 2.083 34 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 34 L C 2.120 179.049 176.870 0.098 0.000 1.083 34 L CA 1.512 56.423 54.840 0.117 0.000 0.752 34 L CB -0.681 41.437 42.059 0.097 0.000 0.899 34 L HN 0.224 nan 8.230 nan 0.000 0.433 35 I N -1.400 119.194 120.570 0.041 0.000 2.394 35 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 35 I C 2.111 178.237 176.117 0.014 0.000 1.136 35 I CA 1.139 62.444 61.300 0.008 0.000 1.425 35 I CB 0.082 37.952 38.000 -0.217 0.000 1.079 35 I HN 0.294 nan 8.210 nan 0.000 0.425 36 L N 0.035 121.277 121.223 0.032 0.000 2.056 36 L HA -0.236 4.103 4.340 -0.001 0.000 0.207 36 L C 2.606 179.538 176.870 0.104 0.000 1.078 36 L CA 1.376 56.289 54.840 0.121 0.000 0.749 36 L CB -0.790 41.358 42.059 0.148 0.000 0.901 36 L HN 0.357 nan 8.230 nan 0.000 0.433 37 Q N 0.380 120.227 119.800 0.078 0.000 2.050 37 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 37 Q C 2.210 178.108 176.000 -0.172 0.000 0.980 37 Q CA 2.412 58.238 55.803 0.038 0.000 0.840 37 Q CB 0.003 28.780 28.738 0.065 0.000 0.898 37 Q HN 0.516 nan 8.270 nan 0.000 0.424 38 V N -1.502 118.189 119.914 -0.373 0.000 3.041 38 V HA -0.024 4.096 4.120 -0.001 0.000 0.260 38 V C 1.219 177.118 176.094 -0.324 0.000 1.105 38 V CA 1.531 63.246 62.300 -0.976 0.000 1.125 38 V CB -0.372 30.973 31.823 -0.796 0.000 0.730 38 V HN 0.299 nan 8.190 nan 0.000 0.479 39 N N 0.418 119.116 118.700 -0.004 0.000 2.280 39 N HA 0.068 4.807 4.740 -0.001 0.000 0.192 39 N C 0.394 175.984 175.510 0.135 0.000 1.109 39 N CA 0.215 53.338 53.050 0.122 0.000 0.855 39 N CB 0.017 38.619 38.487 0.192 0.000 0.974 39 N HN 0.565 nan 8.380 nan 0.000 0.482 40 D N 0.718 121.197 120.400 0.132 0.000 2.424 40 D HA 0.088 4.727 4.640 -0.001 0.000 0.244 40 D C 1.039 177.446 176.300 0.178 0.000 1.134 40 D CA -0.067 54.028 54.000 0.158 0.000 0.881 40 D CB 1.430 42.328 40.800 0.162 0.000 1.191 40 D HN 0.121 nan 8.370 nan 0.000 0.445 41 A N 3.315 126.217 122.820 0.137 0.000 2.032 41 A HA -0.181 4.139 4.320 -0.001 0.000 0.221 41 A C 2.088 179.746 177.584 0.125 0.000 1.165 41 A CA 1.994 54.100 52.037 0.114 0.000 0.645 41 A CB -0.606 18.441 19.000 0.079 0.000 0.807 41 A HN 0.613 nan 8.150 nan 0.000 0.453 42 V N -4.553 115.444 119.914 0.138 0.000 3.461 42 V HA 0.213 4.333 4.120 -0.001 0.000 0.267 42 V C 1.001 177.189 176.094 0.157 0.000 1.186 42 V CA -0.131 62.241 62.300 0.120 0.000 1.154 42 V CB -1.353 30.529 31.823 0.098 0.000 0.802 42 V HN 0.299 nan 8.190 nan 0.000 0.474 43 F N 5.302 125.282 119.950 0.050 0.000 2.571 43 F HA 0.360 4.887 4.527 0.000 0.000 0.390 43 F C -1.772 174.043 175.800 0.024 0.000 1.043 43 F CA -2.835 55.191 58.000 0.042 0.000 1.164 43 F CB 0.428 39.474 39.000 0.078 0.000 1.049 43 F HN 0.153 nan 8.300 nan 0.000 0.552 44 P HA 0.202 nan 4.420 nan 0.000 0.251 44 P C -0.592 176.548 177.300 -0.267 0.000 1.718 44 P CA 0.132 63.088 63.100 -0.240 0.000 1.119 44 P CB -0.058 31.514 31.700 -0.214 0.000 1.762 54 L N 1.799 123.020 121.223 -0.003 0.000 2.043 54 L HA -0.002 4.338 4.340 -0.001 0.000 0.212 54 L C 2.457 179.258 176.870 -0.116 0.000 1.075 54 L CA 3.055 57.811 54.840 -0.139 0.000 0.752 54 L CB -0.465 41.514 42.059 -0.132 0.000 0.891 54 L HN 0.457 nan 8.230 nan 0.000 0.432 55 E N -1.452 118.698 120.200 -0.084 0.000 2.085 55 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 55 E C 1.926 178.476 176.600 -0.083 0.000 0.994 55 E CA 1.799 58.158 56.400 -0.069 0.000 0.801 55 E CB -0.547 29.122 29.700 -0.051 0.000 0.743 55 E HN 0.535 nan 8.360 nan 0.000 0.453 56 T N 0.505 114.976 114.554 -0.138 0.000 2.737 56 T HA -0.145 4.204 4.350 -0.001 0.000 0.265 56 T C 1.530 176.152 174.700 -0.131 0.000 1.038 56 T CA 1.149 63.148 62.100 -0.168 0.000 1.144 56 T CB -0.384 68.325 68.868 -0.266 0.000 0.866 56 T HN 0.158 nan 8.240 nan 0.000 0.434 57 Y N 1.197 121.445 120.300 -0.086 0.000 2.165 57 Y HA -0.012 4.538 4.550 -0.001 0.000 0.286 57 Y C 2.214 178.049 175.900 -0.108 0.000 1.155 57 Y CA -0.014 58.022 58.100 -0.107 0.000 1.164 57 Y CB -0.826 37.518 38.460 -0.193 0.000 0.978 57 Y HN 0.233 nan 8.280 nan 0.000 0.513 58 I N -0.460 120.126 120.570 0.027 0.000 2.202 58 I HA -0.334 3.836 4.170 -0.001 0.000 0.242 58 I C 2.278 178.392 176.117 -0.004 0.000 1.091 58 I CA 1.406 62.699 61.300 -0.012 0.000 1.368 58 I CB -0.483 37.492 38.000 -0.041 0.000 1.058 58 I HN 0.244 nan 8.210 nan 0.000 0.410 59 Q N 0.299 120.093 119.800 -0.011 0.000 2.170 59 Q HA -0.235 4.104 4.340 -0.001 0.000 0.203 59 Q C 1.869 177.871 176.000 0.002 0.000 0.976 59 Q CA 1.213 57.010 55.803 -0.011 0.000 0.858 59 Q CB -0.079 28.645 28.738 -0.022 0.000 0.907 59 Q HN 0.583 nan 8.270 nan 0.000 0.433 60 Q N 0.043 119.854 119.800 0.019 0.000 2.444 60 Q HA -0.020 4.320 4.340 -0.001 0.000 0.206 60 Q C -0.316 175.706 176.000 0.037 0.000 0.948 60 Q CA 0.038 55.863 55.803 0.035 0.000 0.946 60 Q CB 0.538 29.316 28.738 0.066 0.000 1.027 60 Q HN 0.067 nan 8.270 nan 0.000 0.513 61 K N -0.750 119.665 120.400 0.026 0.000 3.209 61 K HA -0.229 4.091 4.320 -0.001 0.000 0.289 61 K C 0.224 176.832 176.600 0.014 0.000 1.191 61 K CA 1.038 57.333 56.287 0.013 0.000 0.851 61 K CB -1.676 30.829 32.500 0.008 0.000 1.242 61 K HN 0.365 nan 8.250 nan 0.000 0.480 62 K N 0.012 120.432 120.400 0.032 0.000 2.323 62 K HA 0.110 4.429 4.320 -0.001 0.000 0.197 62 K C 0.542 177.111 176.600 -0.052 0.000 1.043 62 K CA 0.609 56.897 56.287 0.002 0.000 0.997 62 K CB 0.708 33.229 32.500 0.035 0.000 0.807 62 K HN -0.047 nan 8.250 nan 0.000 0.497 63 V N 1.884 121.770 119.914 -0.047 0.000 2.380 63 V HA 0.135 4.255 4.120 -0.001 0.000 0.286 63 V C 0.083 176.145 176.094 -0.053 0.000 1.015 63 V CA -0.483 61.768 62.300 -0.081 0.000 0.834 63 V CB 1.360 33.078 31.823 -0.174 0.000 1.009 63 V HN 0.322 nan 8.190 nan 0.000 0.428 64 T N -0.005 114.526 114.554 -0.038 0.000 3.253 64 T HA 0.305 4.654 4.350 -0.001 0.000 0.299 64 T C -0.030 174.657 174.700 -0.022 0.000 0.927 64 T CA 0.026 62.109 62.100 -0.027 0.000 0.926 64 T CB -0.161 68.696 68.868 -0.018 0.000 1.183 64 T HN 0.722 nan 8.240 nan 0.000 0.557 65 N N -0.627 118.060 118.700 -0.022 0.000 3.261 65 N HA 0.285 5.025 4.740 -0.001 0.000 0.248 65 N C 0.250 175.752 175.510 -0.013 0.000 1.498 65 N CA -1.004 52.036 53.050 -0.016 0.000 0.884 65 N CB 1.191 39.670 38.487 -0.014 0.000 1.428 65 N HN -0.072 nan 8.380 nan 0.000 0.517 66 K N -0.296 120.098 120.400 -0.010 0.000 2.032 66 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 66 K C 0.669 177.264 176.600 -0.008 0.000 1.048 66 K CA 2.014 58.297 56.287 -0.008 0.000 0.927 66 K CB -0.157 32.337 32.500 -0.009 0.000 0.712 66 K HN 0.565 nan 8.250 nan 0.000 0.441 67 E N 0.410 120.603 120.200 -0.012 0.000 2.077 67 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 67 E C 2.044 178.637 176.600 -0.012 0.000 0.989 67 E CA 1.872 58.263 56.400 -0.014 0.000 0.800 67 E CB -0.167 29.524 29.700 -0.015 0.000 0.746 67 E HN 0.472 nan 8.360 nan 0.000 0.452 68 S N 0.291 115.983 115.700 -0.013 0.000 2.406 68 S HA 0.059 4.529 4.470 -0.001 0.000 0.228 68 S C 2.189 176.794 174.600 0.008 0.000 1.020 68 S CA 0.621 58.811 58.200 -0.017 0.000 0.965 68 S CB -0.202 62.979 63.200 -0.032 0.000 0.798 68 S HN 0.273 nan 8.310 nan 0.000 0.488 69 A N 1.964 124.793 122.820 0.016 0.000 1.930 69 A HA 0.100 4.420 4.320 -0.001 0.000 0.217 69 A C 2.188 179.836 177.584 0.106 0.000 1.175 69 A CA 1.455 53.534 52.037 0.071 0.000 0.627 69 A CB -0.849 18.174 19.000 0.038 0.000 0.815 69 A HN 0.494 nan 8.150 nan 0.000 0.443 70 L N -0.176 121.067 121.223 0.033 0.000 2.017 70 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 70 L C 2.154 179.015 176.870 -0.015 0.000 1.073 70 L CA 2.289 57.126 54.840 -0.004 0.000 0.745 70 L CB -0.610 41.433 42.059 -0.027 0.000 0.894 70 L HN 0.325 nan 8.230 nan 0.000 0.432 71 E N -1.091 119.106 120.200 -0.005 0.000 2.110 71 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 71 E C 2.115 178.702 176.600 -0.022 0.000 0.988 71 E CA 1.637 58.024 56.400 -0.022 0.000 0.804 71 E CB -0.671 29.014 29.700 -0.025 0.000 0.745 71 E HN 0.734 nan 8.360 nan 0.000 0.458 72 Y N 1.135 121.367 120.300 -0.114 0.000 2.181 72 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 72 Y C 2.112 177.965 175.900 -0.077 0.000 1.146 72 Y CA 1.413 59.431 58.100 -0.137 0.000 1.164 72 Y CB -0.270 38.099 38.460 -0.152 0.000 0.982 72 Y HN -0.059 nan 8.280 nan 0.000 0.515 73 L N 0.288 121.351 121.223 -0.267 0.000 2.072 73 L HA -0.175 4.164 4.340 -0.001 0.000 0.205 73 L C 2.490 179.208 176.870 -0.252 0.000 1.079 73 L CA 1.536 56.165 54.840 -0.352 0.000 0.752 73 L CB -0.493 41.483 42.059 -0.139 0.000 0.906 73 L HN 0.121 nan 8.230 nan 0.000 0.436 74 K N 0.120 120.426 120.400 -0.156 0.000 2.063 74 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 74 K C 2.230 178.775 176.600 -0.092 0.000 1.048 74 K CA 1.479 57.703 56.287 -0.105 0.000 0.928 74 K CB -0.304 32.150 32.500 -0.077 0.000 0.713 74 K HN 0.291 nan 8.250 nan 0.000 0.442 75 A N 1.837 124.587 122.820 -0.116 0.000 1.898 75 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 75 A C 1.986 179.520 177.584 -0.083 0.000 1.181 75 A CA 1.623 53.613 52.037 -0.079 0.000 0.620 75 A CB -0.686 18.270 19.000 -0.074 0.000 0.819 75 A HN 0.390 nan 8.150 nan 0.000 0.442 76 N N 0.122 118.695 118.700 -0.212 0.000 2.142 76 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 76 N C 1.775 177.252 175.510 -0.055 0.000 1.023 76 N CA 1.299 54.236 53.050 -0.188 0.000 0.852 76 N CB -0.179 38.035 38.487 -0.455 0.000 0.998 76 N HN 0.504 nan 8.380 nan 0.000 0.424 77 L N 0.759 121.934 121.223 -0.079 0.000 2.083 77 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 77 L C 2.180 179.158 176.870 0.182 0.000 1.083 77 L CA 1.443 56.316 54.840 0.055 0.000 0.752 77 L CB -0.357 41.724 42.059 0.036 0.000 0.899 77 L HN 0.298 nan 8.230 nan 0.000 0.433 78 S N -2.224 113.541 115.700 0.109 0.000 2.575 78 S HA 0.074 4.543 4.470 -0.001 0.000 0.215 78 S C 1.177 175.909 174.600 0.221 0.000 0.966 78 S CA 0.026 58.305 58.200 0.132 0.000 0.911 78 S CB 0.057 63.314 63.200 0.095 0.000 0.780 78 S HN 0.459 nan 8.310 nan 0.000 0.514 79 S N 1.725 117.549 115.700 0.206 0.000 4.041 79 S HA 0.269 4.739 4.470 -0.001 0.000 0.194 79 S C 1.502 176.274 174.600 0.288 0.000 0.942 79 S CA 0.101 58.442 58.200 0.236 0.000 1.642 79 S CB -0.681 62.603 63.200 0.140 0.000 0.665 79 S HN 0.231 nan 8.310 nan 0.000 0.698 80 Q N 0.191 120.117 119.800 0.211 0.000 2.181 80 Q HA -0.037 4.303 4.340 -0.001 0.000 0.205 80 Q C 1.783 177.895 176.000 0.187 0.000 0.980 80 Q CA 1.684 57.601 55.803 0.190 0.000 0.862 80 Q CB -0.715 28.112 28.738 0.149 0.000 0.905 80 Q HN 0.653 nan 8.270 nan 0.000 0.429 81 F N -0.381 119.610 119.950 0.068 0.000 2.171 81 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 81 F C 1.582 177.390 175.800 0.014 0.000 1.090 81 F CA 1.181 59.203 58.000 0.038 0.000 1.293 81 F CB -0.229 38.779 39.000 0.013 0.000 1.013 81 F HN 0.293 nan 8.300 nan 0.000 0.486 82 L N -0.499 120.738 121.223 0.024 0.000 2.034 82 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 82 L C 1.815 178.526 176.870 -0.265 0.000 1.074 82 L CA 1.949 56.674 54.840 -0.192 0.000 0.748 82 L CB -1.419 40.506 42.059 -0.223 0.000 0.905 82 L HN 0.164 nan 8.230 nan 0.000 0.439 83 Y N -0.883 119.400 120.300 -0.027 0.000 2.519 83 Y HA -0.009 4.540 4.550 -0.001 0.000 0.287 83 Y C 2.135 178.025 175.900 -0.018 0.000 1.128 83 Y CA 1.190 59.284 58.100 -0.010 0.000 1.282 83 Y CB -0.303 38.172 38.460 0.025 0.000 1.027 83 Y HN 0.217 nan 8.280 nan 0.000 0.551 84 T N -1.405 113.195 114.554 0.077 0.000 3.156 84 T HA -0.039 4.310 4.350 -0.001 0.000 0.236 84 T C 1.579 176.230 174.700 -0.082 0.000 0.978 84 T CA 0.619 62.732 62.100 0.021 0.000 1.240 84 T CB -0.002 68.894 68.868 0.048 0.000 0.951 84 T HN 0.171 nan 8.240 nan 0.000 0.420 85 E N 0.895 120.988 120.200 -0.177 0.000 2.006 85 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 85 E C 2.266 178.628 176.600 -0.397 0.000 0.993 85 E CA 1.035 57.258 56.400 -0.295 0.000 0.808 85 E CB -0.104 29.349 29.700 -0.411 0.000 0.764 85 E HN 0.305 nan 8.360 nan 0.000 0.449 86 M N 0.175 119.449 119.600 -0.544 0.000 2.086 86 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 86 M C 2.455 178.590 176.300 -0.275 0.000 1.067 86 M CA 0.925 55.970 55.300 -0.426 0.000 1.116 86 M CB -0.294 32.070 32.600 -0.393 0.000 1.348 86 M HN 0.241 nan 8.290 nan 0.000 0.407 87 L N 0.659 121.745 121.223 -0.229 0.000 2.042 87 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 87 L C 2.680 179.490 176.870 -0.099 0.000 1.076 87 L CA 2.387 57.141 54.840 -0.143 0.000 0.749 87 L CB -0.892 41.108 42.059 -0.098 0.000 0.893 87 L HN 0.406 nan 8.230 nan 0.000 0.432 88 S N -1.011 114.627 115.700 -0.103 0.000 2.382 88 S HA -0.238 4.232 4.470 -0.001 0.000 0.228 88 S C 2.143 176.692 174.600 -0.084 0.000 1.027 88 S CA 1.414 59.573 58.200 -0.069 0.000 0.991 88 S CB -1.148 62.020 63.200 -0.055 0.000 0.823 88 S HN 0.542 nan 8.310 nan 0.000 0.469 89 L N 1.321 122.448 121.223 -0.160 0.000 1.989 89 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 89 L C 2.858 179.694 176.870 -0.056 0.000 1.071 89 L CA 2.105 56.851 54.840 -0.158 0.000 0.749 89 L CB -0.452 41.412 42.059 -0.325 0.000 0.890 89 L HN 0.367 nan 8.230 nan 0.000 0.431 90 K N -0.192 120.157 120.400 -0.085 0.000 2.063 90 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 90 K C 2.103 178.722 176.600 0.032 0.000 1.048 90 K CA 1.675 57.935 56.287 -0.045 0.000 0.928 90 K CB -0.165 32.286 32.500 -0.081 0.000 0.713 90 K HN 0.370 nan 8.250 nan 0.000 0.442 91 L N 0.562 121.790 121.223 0.009 0.000 2.046 91 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 91 L C 2.701 179.593 176.870 0.035 0.000 1.077 91 L CA 1.867 56.722 54.840 0.025 0.000 0.747 91 L CB -0.859 41.210 42.059 0.016 0.000 0.896 91 L HN 0.438 nan 8.230 nan 0.000 0.432 92 T N -3.648 110.923 114.554 0.029 0.000 2.951 92 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 92 T C 1.792 176.507 174.700 0.025 0.000 1.073 92 T CA 0.745 62.852 62.100 0.013 0.000 1.134 92 T CB -0.575 68.277 68.868 -0.027 0.000 0.884 92 T HN 0.340 nan 8.240 nan 0.000 0.479 93 Y N 2.169 122.433 120.300 -0.060 0.000 2.114 93 Y HA -0.092 4.457 4.550 -0.001 0.000 0.284 93 Y C 2.475 178.330 175.900 -0.075 0.000 1.143 93 Y CA 1.934 59.994 58.100 -0.067 0.000 1.135 93 Y CB -0.240 38.178 38.460 -0.069 0.000 0.980 93 Y HN 0.264 nan 8.280 nan 0.000 0.499 94 E N -0.565 119.739 120.200 0.173 0.000 2.085 94 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 94 E C 2.321 178.887 176.600 -0.056 0.000 0.994 94 E CA 1.572 58.014 56.400 0.070 0.000 0.801 94 E CB -0.223 29.525 29.700 0.080 0.000 0.743 94 E HN 0.378 nan 8.360 nan 0.000 0.453 95 S N 0.492 116.166 115.700 -0.043 0.000 2.383 95 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 95 S C 2.082 176.582 174.600 -0.167 0.000 1.026 95 S CA 0.833 58.995 58.200 -0.064 0.000 0.981 95 S CB -0.137 63.063 63.200 0.001 0.000 0.818 95 S HN 0.380 nan 8.310 nan 0.000 0.472 96 A N 1.654 124.353 122.820 -0.201 0.000 1.908 96 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 96 A C 2.054 179.289 177.584 -0.581 0.000 1.181 96 A CA 1.151 52.942 52.037 -0.410 0.000 0.627 96 A CB -0.775 18.101 19.000 -0.207 0.000 0.818 96 A HN 0.465 nan 8.150 nan 0.000 0.445 97 L N -0.714 120.250 121.223 -0.432 0.000 2.127 97 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 97 L C 1.983 178.671 176.870 -0.304 0.000 1.089 97 L CA 1.010 55.631 54.840 -0.365 0.000 0.757 97 L CB -0.396 41.493 42.059 -0.283 0.000 0.899 97 L HN 0.438 nan 8.230 nan 0.000 0.434 98 Q N -0.166 119.468 119.800 -0.277 0.000 2.280 98 Q HA 0.022 4.362 4.340 -0.001 0.000 0.202 98 Q C 0.155 175.994 176.000 -0.267 0.000 0.903 98 Q CA 0.012 55.690 55.803 -0.209 0.000 0.948 98 Q CB 0.378 29.042 28.738 -0.124 0.000 1.058 98 Q HN 0.474 nan 8.270 nan 0.000 0.493 99 Q N 1.212 120.691 119.800 -0.536 0.000 2.411 99 Q HA -0.197 4.143 4.340 -0.001 0.000 0.305 99 Q C -0.515 175.394 176.000 -0.152 0.000 1.273 99 Q CA 0.617 55.969 55.803 -0.752 0.000 0.895 99 Q CB -1.063 27.448 28.738 -0.378 0.000 1.198 99 Q HN 0.215 nan 8.270 nan 0.000 0.470 100 D N 0.470 120.821 120.400 -0.082 0.000 2.557 100 D HA 0.119 4.758 4.640 -0.001 0.000 0.236 100 D C 0.556 176.994 176.300 0.231 0.000 1.154 100 D CA -0.341 53.710 54.000 0.086 0.000 0.985 100 D CB 0.559 41.370 40.800 0.018 0.000 1.010 100 D HN 0.223 nan 8.370 nan 0.000 0.516 101 L N 3.780 125.218 121.223 0.358 0.000 2.083 101 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 101 L C 2.103 179.058 176.870 0.140 0.000 1.083 101 L CA 1.801 56.795 54.840 0.258 0.000 0.752 101 L CB -0.445 41.682 42.059 0.114 0.000 0.899 101 L HN 0.266 nan 8.230 nan 0.000 0.433 102 K N -0.307 120.157 120.400 0.106 0.000 2.032 102 K HA -0.287 4.032 4.320 -0.001 0.000 0.209 102 K C 2.331 178.971 176.600 0.066 0.000 1.048 102 K CA 2.067 58.396 56.287 0.069 0.000 0.927 102 K CB -0.194 32.337 32.500 0.052 0.000 0.712 102 K HN 0.333 nan 8.250 nan 0.000 0.441 103 K N 0.517 120.958 120.400 0.068 0.000 2.148 103 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 103 K C 2.024 178.662 176.600 0.063 0.000 1.050 103 K CA 1.131 57.450 56.287 0.054 0.000 0.942 103 K CB -0.035 32.490 32.500 0.041 0.000 0.724 103 K HN 0.163 nan 8.250 nan 0.000 0.446 104 I N 1.164 121.787 120.570 0.088 0.000 2.127 104 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 104 I C 2.110 178.290 176.117 0.106 0.000 1.075 104 I CA 1.264 62.619 61.300 0.091 0.000 1.334 104 I CB -0.239 37.825 38.000 0.107 0.000 1.040 104 I HN 0.176 nan 8.210 nan 0.000 0.405 105 L N 0.326 121.615 121.223 0.110 0.000 2.131 105 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 105 L C 2.641 179.549 176.870 0.062 0.000 1.092 105 L CA 1.463 56.356 54.840 0.088 0.000 0.759 105 L CB -1.159 40.936 42.059 0.061 0.000 0.903 105 L HN 0.354 nan 8.230 nan 0.000 0.435 106 G N -0.454 108.378 108.800 0.054 0.000 2.402 106 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 106 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 106 G C 1.610 176.534 174.900 0.041 0.000 1.162 106 G CA 0.763 45.887 45.100 0.041 0.000 0.777 106 G HN 0.172 nan 8.290 nan 0.000 0.539 107 V N 0.810 120.752 119.914 0.046 0.000 2.295 107 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 107 V C 2.700 178.823 176.094 0.048 0.000 1.049 107 V CA 2.254 64.579 62.300 0.043 0.000 1.024 107 V CB -0.491 31.356 31.823 0.040 0.000 0.648 107 V HN 0.476 nan 8.190 nan 0.000 0.447 108 E N -0.386 119.852 120.200 0.063 0.000 2.110 108 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 108 E C 2.248 178.879 176.600 0.051 0.000 0.988 108 E CA 1.303 57.744 56.400 0.068 0.000 0.804 108 E CB -0.085 29.674 29.700 0.098 0.000 0.745 108 E HN 0.703 nan 8.360 nan 0.000 0.458 109 E N 0.703 120.929 120.200 0.043 0.000 2.047 109 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 109 E C 2.162 178.780 176.600 0.030 0.000 0.987 109 E CA 1.004 57.424 56.400 0.033 0.000 0.799 109 E CB 0.167 29.883 29.700 0.027 0.000 0.752 109 E HN 0.020 nan 8.360 nan 0.000 0.449 110 V N 1.291 121.223 119.914 0.031 0.000 2.287 110 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 110 V C 2.377 178.490 176.094 0.032 0.000 1.053 110 V CA 1.883 64.201 62.300 0.029 0.000 1.027 110 V CB -0.406 31.434 31.823 0.029 0.000 0.646 110 V HN 0.343 nan 8.190 nan 0.000 0.447 111 I N -0.897 119.696 120.570 0.037 0.000 2.179 111 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 111 I C 2.538 178.679 176.117 0.040 0.000 1.088 111 I CA 1.738 63.062 61.300 0.040 0.000 1.357 111 I CB -0.432 37.593 38.000 0.042 0.000 1.051 111 I HN 0.323 nan 8.210 nan 0.000 0.409 112 M N 1.053 120.677 119.600 0.039 0.000 2.065 112 M HA -0.215 4.265 4.480 -0.001 0.000 0.259 112 M C 2.392 178.710 176.300 0.030 0.000 1.069 112 M CA 2.112 57.433 55.300 0.035 0.000 1.110 112 M CB -0.619 32.000 32.600 0.032 0.000 1.328 112 M HN 0.202 nan 8.290 nan 0.000 0.405 113 L N 0.422 121.661 121.223 0.026 0.000 2.187 113 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 113 L C 2.395 179.279 176.870 0.023 0.000 1.100 113 L CA 1.578 56.432 54.840 0.022 0.000 0.765 113 L CB -0.795 41.275 42.059 0.019 0.000 0.904 113 L HN 0.495 nan 8.230 nan 0.000 0.437 114 S N -2.754 112.963 115.700 0.028 0.000 2.575 114 S HA 0.044 4.513 4.470 -0.001 0.000 0.215 114 S C 0.786 175.406 174.600 0.033 0.000 0.966 114 S CA -0.375 57.842 58.200 0.029 0.000 0.911 114 S CB -0.232 62.987 63.200 0.032 0.000 0.780 114 S HN 0.194 nan 8.310 nan 0.000 0.514 115 T N 3.060 117.634 114.554 0.034 0.000 2.767 115 T HA 0.638 4.988 4.350 -0.001 0.000 0.288 115 T C -0.321 174.399 174.700 0.032 0.000 0.963 115 T CA -0.311 61.811 62.100 0.038 0.000 1.019 115 T CB 1.334 70.228 68.868 0.043 0.000 0.923 115 T HN 0.549 nan 8.240 nan 0.000 0.468 116 S N 3.369 119.088 115.700 0.032 0.000 2.570 116 S HA 0.775 5.245 4.470 -0.001 0.000 0.270 116 S C -3.049 171.567 174.600 0.027 0.000 1.149 116 S CA -1.267 56.948 58.200 0.026 0.000 0.837 116 S CB 1.424 64.637 63.200 0.021 0.000 1.124 116 S HN 0.457 nan 8.310 nan 0.000 0.465 117 P HA 0.334 nan 4.420 nan 0.000 0.289 117 P C 1.207 178.519 177.300 0.019 0.000 1.299 117 P CA -0.682 62.429 63.100 0.018 0.000 0.766 117 P CB 0.206 31.914 31.700 0.013 0.000 1.226 118 M N -1.013 118.597 119.600 0.016 0.000 2.202 118 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 118 M C 1.408 177.719 176.300 0.018 0.000 1.063 118 M CA 2.048 57.358 55.300 0.016 0.000 1.097 118 M CB -1.655 30.953 32.600 0.013 0.000 1.382 118 M HN 0.173 nan 8.290 nan 0.000 0.413 119 E N 1.051 121.261 120.200 0.017 0.000 2.077 119 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 119 E C 2.015 178.630 176.600 0.024 0.000 0.989 119 E CA 1.484 57.895 56.400 0.018 0.000 0.800 119 E CB -0.575 29.134 29.700 0.015 0.000 0.746 119 E HN 0.531 nan 8.360 nan 0.000 0.452 120 L N 0.720 121.960 121.223 0.028 0.000 2.109 120 L HA -0.049 4.291 4.340 -0.001 0.000 0.207 120 L C 2.261 179.156 176.870 0.041 0.000 1.086 120 L CA 1.653 56.516 54.840 0.037 0.000 0.760 120 L CB -0.235 41.848 42.059 0.041 0.000 0.910 120 L HN -0.048 nan 8.230 nan 0.000 0.437 121 R N -0.742 119.779 120.500 0.036 0.000 2.091 121 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 121 R C 2.250 178.572 176.300 0.035 0.000 1.136 121 R CA 1.893 58.015 56.100 0.036 0.000 0.959 121 R CB -0.323 29.994 30.300 0.029 0.000 0.856 121 R HN 0.425 nan 8.270 nan 0.000 0.437 122 L N -0.100 121.141 121.223 0.029 0.000 2.027 122 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 122 L C 2.716 179.605 176.870 0.032 0.000 1.074 122 L CA 1.222 56.078 54.840 0.027 0.000 0.745 122 L CB -0.563 41.508 42.059 0.020 0.000 0.898 122 L HN 0.314 nan 8.230 nan 0.000 0.433 123 A N 0.318 123.158 122.820 0.035 0.000 1.902 123 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 123 A C 2.030 179.646 177.584 0.052 0.000 1.181 123 A CA 1.962 54.023 52.037 0.039 0.000 0.623 123 A CB -0.551 18.473 19.000 0.039 0.000 0.818 123 A HN 0.428 nan 8.150 nan 0.000 0.443 124 N N -0.443 118.293 118.700 0.060 0.000 2.142 124 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 124 N C 1.867 177.425 175.510 0.079 0.000 1.023 124 N CA 1.500 54.597 53.050 0.078 0.000 0.852 124 N CB -0.524 38.011 38.487 0.080 0.000 0.998 124 N HN 0.760 nan 8.380 nan 0.000 0.424 125 Q N 1.049 120.886 119.800 0.062 0.000 2.084 125 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 125 Q C 1.961 177.995 176.000 0.057 0.000 0.978 125 Q CA 1.449 57.286 55.803 0.057 0.000 0.844 125 Q CB 0.041 28.802 28.738 0.038 0.000 0.898 125 Q HN 0.270 nan 8.270 nan 0.000 0.426 126 K N -0.077 120.352 120.400 0.048 0.000 2.057 126 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 126 K C 2.111 178.744 176.600 0.055 0.000 1.049 126 K CA 1.109 57.421 56.287 0.042 0.000 0.931 126 K CB -0.140 32.378 32.500 0.030 0.000 0.714 126 K HN 0.230 nan 8.250 nan 0.000 0.440 127 L N 0.801 122.062 121.223 0.064 0.000 2.056 127 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 127 L C 2.146 179.087 176.870 0.118 0.000 1.078 127 L CA 2.171 57.050 54.840 0.065 0.000 0.749 127 L CB -0.931 41.166 42.059 0.064 0.000 0.901 127 L HN 0.307 nan 8.230 nan 0.000 0.433 128 G N -0.814 108.075 108.800 0.147 0.000 2.421 128 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 128 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 128 G C 1.508 176.543 174.900 0.224 0.000 1.171 128 G CA 0.747 45.974 45.100 0.211 0.000 0.775 128 G HN 0.417 nan 8.290 nan 0.000 0.543 129 N N 0.314 119.093 118.700 0.132 0.000 2.120 129 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 129 N C 2.394 177.967 175.510 0.106 0.000 1.024 129 N CA 0.582 53.690 53.050 0.096 0.000 0.852 129 N CB -0.189 38.324 38.487 0.042 0.000 1.003 129 N HN 0.092 nan 8.380 nan 0.000 0.424 130 R N 0.336 120.892 120.500 0.095 0.000 2.092 130 R HA -0.050 4.289 4.340 -0.001 0.000 0.231 130 R C 2.042 178.392 176.300 0.083 0.000 1.119 130 R CA 0.427 56.558 56.100 0.052 0.000 0.970 130 R CB -1.229 29.080 30.300 0.015 0.000 0.864 130 R HN 0.296 nan 8.270 nan 0.000 0.440 131 F N 1.488 121.468 119.950 0.051 0.000 2.069 131 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 131 F C 2.165 178.097 175.800 0.220 0.000 1.113 131 F CA 1.409 59.501 58.000 0.152 0.000 1.214 131 F CB -0.310 38.825 39.000 0.226 0.000 0.978 131 F HN -0.142 nan 8.300 nan 0.000 0.474 132 I N 0.309 121.090 120.570 0.352 0.000 2.163 132 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 132 I C 2.362 178.564 176.117 0.143 0.000 1.085 132 I CA 1.326 62.817 61.300 0.317 0.000 1.347 132 I CB -0.540 37.630 38.000 0.283 0.000 1.044 132 I HN 0.054 nan 8.210 nan 0.000 0.408 133 K N 0.264 120.707 120.400 0.071 0.000 2.097 133 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 133 K C 2.127 178.702 176.600 -0.042 0.000 1.050 133 K CA 1.527 57.825 56.287 0.018 0.000 0.938 133 K CB -0.651 31.849 32.500 -0.000 0.000 0.718 133 K HN 0.340 nan 8.250 nan 0.000 0.442 134 T N 2.397 116.878 114.554 -0.122 0.000 2.746 134 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 134 T C 2.068 176.678 174.700 -0.148 0.000 1.039 134 T CA 0.877 62.832 62.100 -0.242 0.000 1.142 134 T CB -0.155 68.375 68.868 -0.562 0.000 0.866 134 T HN 0.094 nan 8.240 nan 0.000 0.444 135 L N 0.731 121.885 121.223 -0.114 0.000 2.017 135 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 135 L C 2.895 179.768 176.870 0.005 0.000 1.073 135 L CA 1.453 56.261 54.840 -0.053 0.000 0.745 135 L CB -0.581 41.389 42.059 -0.149 0.000 0.894 135 L HN 0.308 nan 8.230 nan 0.000 0.432 136 Q N -0.425 119.401 119.800 0.044 0.000 2.224 136 Q HA -0.140 4.200 4.340 -0.001 0.000 0.203 136 Q C 2.327 178.345 176.000 0.031 0.000 0.970 136 Q CA 1.262 57.105 55.803 0.066 0.000 0.865 136 Q CB -0.201 28.595 28.738 0.096 0.000 0.922 136 Q HN 0.553 nan 8.270 nan 0.000 0.445 137 A N 0.524 123.345 122.820 0.001 0.000 2.121 137 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 137 A C 1.254 178.840 177.584 0.004 0.000 1.154 137 A CA 0.573 52.605 52.037 -0.008 0.000 0.679 137 A CB -0.199 18.778 19.000 -0.038 0.000 0.795 137 A HN 0.260 nan 8.150 nan 0.000 0.458 138 M N 2.192 121.801 119.600 0.015 0.000 2.974 138 M HA 0.043 4.523 4.480 -0.001 0.000 0.301 138 M C 1.009 177.336 176.300 0.046 0.000 1.409 138 M CA -0.411 54.910 55.300 0.036 0.000 1.515 138 M CB 0.120 32.753 32.600 0.055 0.000 1.163 138 M HN 0.576 nan 8.290 nan 0.000 0.520 139 N N 1.450 120.174 118.700 0.040 0.000 2.364 139 N HA -0.195 4.544 4.740 -0.001 0.000 0.183 139 N C 0.566 176.113 175.510 0.061 0.000 1.022 139 N CA 1.321 54.396 53.050 0.043 0.000 0.883 139 N CB -0.069 38.436 38.487 0.029 0.000 0.965 139 N HN 0.605 nan 8.380 nan 0.000 0.438 140 E N -0.097 120.151 120.200 0.080 0.000 2.502 140 E HA 0.040 4.390 4.350 -0.001 0.000 0.194 140 E C -0.138 176.599 176.600 0.229 0.000 1.062 140 E CA -0.241 56.243 56.400 0.141 0.000 0.867 140 E CB 0.152 29.932 29.700 0.132 0.000 0.888 140 E HN 0.241 nan 8.360 nan 0.000 0.510 141 L N 1.754 123.050 121.223 0.120 0.000 2.264 141 L HA 0.240 4.579 4.340 -0.001 0.000 0.289 141 L C -0.799 176.097 176.870 0.043 0.000 1.044 141 L CA -0.463 54.413 54.840 0.061 0.000 0.807 141 L CB 1.243 43.323 42.059 0.035 0.000 1.192 141 L HN -0.279 nan 8.230 nan 0.000 0.425 142 D N 5.053 125.471 120.400 0.029 0.000 2.396 142 D HA 0.178 4.818 4.640 -0.001 0.000 0.225 142 D C 0.684 176.981 176.300 -0.005 0.000 1.121 142 D CA -0.275 53.743 54.000 0.030 0.000 0.853 142 D CB 0.966 41.793 40.800 0.044 0.000 1.043 142 D HN 0.503 nan 8.370 nan 0.000 0.500 143 M N 2.194 121.794 119.600 -0.000 0.000 2.558 143 M HA 0.218 4.697 4.480 -0.001 0.000 0.255 143 M C 1.042 177.381 176.300 0.066 0.000 1.113 143 M CA 0.406 55.671 55.300 -0.059 0.000 1.097 143 M CB -1.127 31.354 32.600 -0.199 0.000 1.426 143 M HN 0.624 nan 8.290 nan 0.000 0.488 144 G N 0.551 109.409 108.800 0.097 0.000 2.707 144 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 144 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 144 G C 0.309 175.313 174.900 0.174 0.000 1.315 144 G CA -0.240 44.931 45.100 0.119 0.000 0.832 144 G HN 0.360 nan 8.290 nan 0.000 0.573 145 E N -0.568 119.721 120.200 0.149 0.000 2.051 145 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 145 E C 2.178 178.882 176.600 0.174 0.000 0.991 145 E CA 1.685 58.169 56.400 0.140 0.000 0.799 145 E CB -0.023 29.747 29.700 0.116 0.000 0.748 145 E HN 0.483 nan 8.360 nan 0.000 0.449 146 F N 0.605 120.611 119.950 0.094 0.000 2.102 146 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 146 F C 2.052 177.944 175.800 0.154 0.000 1.105 146 F CA 1.237 59.293 58.000 0.092 0.000 1.239 146 F CB -0.294 38.737 39.000 0.052 0.000 0.991 146 F HN -0.043 nan 8.300 nan 0.000 0.474 147 F N 1.385 121.423 119.950 0.146 0.000 2.126 147 F HA -0.265 4.261 4.527 -0.001 0.000 0.299 147 F C 2.175 178.025 175.800 0.083 0.000 1.096 147 F CA 1.921 60.002 58.000 0.135 0.000 1.255 147 F CB -0.638 38.476 39.000 0.190 0.000 0.997 147 F HN -0.058 nan 8.300 nan 0.000 0.479 148 N N 0.885 119.708 118.700 0.207 0.000 2.069 148 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 148 N C 2.034 177.494 175.510 -0.083 0.000 1.031 148 N CA 1.624 54.726 53.050 0.087 0.000 0.852 148 N CB -1.013 37.535 38.487 0.101 0.000 1.018 148 N HN 0.418 nan 8.380 nan 0.000 0.423 149 A N 0.302 123.044 122.820 -0.129 0.000 1.933 149 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 149 A C 2.184 179.598 177.584 -0.283 0.000 1.175 149 A CA 1.261 53.180 52.037 -0.198 0.000 0.628 149 A CB -0.985 17.887 19.000 -0.214 0.000 0.814 149 A HN 0.449 nan 8.150 nan 0.000 0.444 150 Y N 0.717 120.691 120.300 -0.544 0.000 2.145 150 Y HA -0.079 4.471 4.550 -0.001 0.000 0.286 150 Y C 2.582 178.249 175.900 -0.388 0.000 1.145 150 Y CA 1.309 59.100 58.100 -0.514 0.000 1.148 150 Y CB -0.721 37.369 38.460 -0.617 0.000 0.981 150 Y HN 0.285 nan 8.280 nan 0.000 0.507 151 A N 0.387 122.819 122.820 -0.646 0.000 1.940 151 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 151 A C 2.107 179.469 177.584 -0.371 0.000 1.176 151 A CA 2.057 53.751 52.037 -0.571 0.000 0.631 151 A CB -0.770 18.049 19.000 -0.303 0.000 0.814 151 A HN 0.717 nan 8.150 nan 0.000 0.446 152 Q N -1.392 118.249 119.800 -0.265 0.000 2.230 152 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 152 Q C 1.976 177.868 176.000 -0.180 0.000 0.963 152 Q CA 1.497 57.196 55.803 -0.174 0.000 0.866 152 Q CB -0.013 28.654 28.738 -0.117 0.000 0.931 152 Q HN 0.695 nan 8.270 nan 0.000 0.452 153 K N -0.053 120.206 120.400 -0.235 0.000 2.367 153 K HA 0.055 4.375 4.320 -0.001 0.000 0.195 153 K C 0.409 176.889 176.600 -0.200 0.000 1.060 153 K CA 0.064 56.244 56.287 -0.178 0.000 1.022 153 K CB 0.753 33.171 32.500 -0.137 0.000 0.894 153 K HN -0.066 nan 8.250 nan 0.000 0.540 154 T N 0.817 115.162 114.554 -0.349 0.000 2.928 154 T HA 0.037 4.386 4.350 -0.001 0.000 0.305 154 T C 0.630 175.229 174.700 -0.170 0.000 1.035 154 T CA 0.459 62.372 62.100 -0.313 0.000 1.145 154 T CB 0.703 69.202 68.868 -0.614 0.000 0.963 154 T HN 0.219 nan 8.240 nan 0.000 0.545 155 K N 2.652 123.000 120.400 -0.087 0.000 2.329 155 K HA 0.163 4.482 4.320 -0.001 0.000 0.198 155 K C 0.129 176.715 176.600 -0.024 0.000 1.085 155 K CA 0.198 56.456 56.287 -0.050 0.000 0.961 155 K CB 0.621 33.105 32.500 -0.028 0.000 0.971 155 K HN 0.571 nan 8.250 nan 0.000 0.502 156 D N 2.612 123.011 120.400 -0.002 0.000 2.607 156 D HA 0.178 4.817 4.640 -0.001 0.000 0.318 156 D C -2.635 173.699 176.300 0.056 0.000 1.212 156 D CA -1.157 52.858 54.000 0.026 0.000 0.861 156 D CB 1.556 42.376 40.800 0.032 0.000 1.064 156 D HN 0.050 nan 8.370 nan 0.000 0.500 157 P HA 0.039 nan 4.420 nan 0.000 0.272 157 P C 0.121 177.503 177.300 0.138 0.000 1.223 157 P CA 0.054 63.231 63.100 0.130 0.000 0.784 157 P CB 1.204 32.971 31.700 0.111 0.000 0.923 158 T N -3.396 111.257 114.554 0.165 0.000 2.907 158 T HA 0.231 4.581 4.350 -0.001 0.000 0.290 158 T C 1.100 175.915 174.700 0.192 0.000 1.066 158 T CA -0.482 61.709 62.100 0.153 0.000 1.012 158 T CB 1.080 70.014 68.868 0.111 0.000 1.184 158 T HN 0.533 nan 8.240 nan 0.000 0.522 159 H N 0.459 119.564 119.070 0.057 0.000 2.319 159 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 159 H C 2.269 177.523 175.328 -0.124 0.000 1.092 159 H CA 1.565 57.594 56.048 -0.031 0.000 1.302 159 H CB -0.264 29.535 29.762 0.062 0.000 1.373 159 H HN 0.763 nan 8.280 nan 0.000 0.497 160 A N 0.078 122.852 122.820 -0.076 0.000 1.898 160 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 160 A C 2.583 180.050 177.584 -0.195 0.000 1.181 160 A CA 2.100 53.897 52.037 -0.399 0.000 0.620 160 A CB -1.016 17.760 19.000 -0.373 0.000 0.819 160 A HN 0.716 nan 8.150 nan 0.000 0.442 161 T N -2.905 111.625 114.554 -0.040 0.000 2.812 161 T HA -0.079 4.271 4.350 -0.001 0.000 0.264 161 T C 2.013 176.749 174.700 0.060 0.000 1.042 161 T CA 1.686 63.795 62.100 0.014 0.000 1.140 161 T CB -0.582 68.325 68.868 0.065 0.000 0.870 161 T HN 0.274 nan 8.240 nan 0.000 0.445 162 S N 0.751 116.562 115.700 0.185 0.000 2.383 162 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 162 S C 1.608 176.459 174.600 0.418 0.000 1.026 162 S CA 0.975 59.401 58.200 0.378 0.000 0.981 162 S CB -0.677 62.893 63.200 0.616 0.000 0.818 162 S HN 0.649 nan 8.310 nan 0.000 0.472 163 Y N 2.552 122.821 120.300 -0.052 0.000 2.181 163 Y HA -0.080 4.470 4.550 -0.001 0.000 0.288 163 Y C 2.378 178.416 175.900 0.230 0.000 1.146 163 Y CA 1.272 59.366 58.100 -0.010 0.000 1.164 163 Y CB -0.902 37.301 38.460 -0.428 0.000 0.982 163 Y HN 0.227 nan 8.280 nan 0.000 0.515 164 G N -0.395 108.515 108.800 0.184 0.000 2.440 164 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 164 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 164 G C 1.641 176.619 174.900 0.129 0.000 1.154 164 G CA 1.561 46.755 45.100 0.156 0.000 0.767 164 G HN 0.367 nan 8.290 nan 0.000 0.552 165 V N 0.788 120.758 119.914 0.093 0.000 2.358 165 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 165 V C 2.346 178.615 176.094 0.292 0.000 1.047 165 V CA 1.818 64.172 62.300 0.091 0.000 1.035 165 V CB -0.802 30.900 31.823 -0.202 0.000 0.658 165 V HN 0.437 nan 8.190 nan 0.000 0.452 166 F N 2.049 122.176 119.950 0.295 0.000 2.091 166 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 166 F C 2.270 178.022 175.800 -0.081 0.000 1.103 166 F CA 1.898 59.949 58.000 0.084 0.000 1.228 166 F CB -0.605 38.506 39.000 0.185 0.000 0.984 166 F HN 0.059 nan 8.300 nan 0.000 0.477 167 A N 0.790 123.417 122.820 -0.320 0.000 1.877 167 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 167 A C 2.445 179.868 177.584 -0.269 0.000 1.186 167 A CA 1.871 53.643 52.037 -0.441 0.000 0.620 167 A CB -1.654 17.265 19.000 -0.135 0.000 0.822 167 A HN 0.609 nan 8.150 nan 0.000 0.443 168 A N -0.568 122.055 122.820 -0.329 0.000 1.902 168 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 168 A C 2.405 179.767 177.584 -0.370 0.000 1.181 168 A CA 2.034 53.662 52.037 -0.682 0.000 0.623 168 A CB -0.859 17.530 19.000 -1.019 0.000 0.818 168 A HN 0.449 nan 8.150 nan 0.000 0.443 169 S N -0.419 115.143 115.700 -0.231 0.000 2.399 169 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 169 S C 1.467 175.952 174.600 -0.192 0.000 1.022 169 S CA 1.239 59.365 58.200 -0.122 0.000 0.983 169 S CB -0.258 62.972 63.200 0.049 0.000 0.803 169 S HN 0.512 nan 8.310 nan 0.000 0.480 170 L N 0.148 121.182 121.223 -0.314 0.000 2.640 170 L HA 0.270 4.609 4.340 -0.001 0.000 0.230 170 L C 1.485 178.215 176.870 -0.233 0.000 1.123 170 L CA 0.285 54.943 54.840 -0.304 0.000 0.900 170 L CB -0.168 41.609 42.059 -0.471 0.000 1.146 170 L HN 0.468 nan 8.230 nan 0.000 0.484 171 G N 1.343 110.016 108.800 -0.212 0.000 2.147 171 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 171 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 171 G C 0.186 175.030 174.900 -0.094 0.000 1.005 171 G CA -0.224 44.794 45.100 -0.137 0.000 0.713 171 G HN 0.287 nan 8.290 nan 0.000 0.515 172 I N 1.059 121.559 120.570 -0.117 0.000 2.556 172 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 172 I C 1.167 177.305 176.117 0.035 0.000 1.114 172 I CA -0.320 60.931 61.300 -0.080 0.000 1.418 172 I CB 0.858 38.759 38.000 -0.165 0.000 1.394 172 I HN 0.186 nan 8.210 nan 0.000 0.552 173 E N 4.990 125.186 120.200 -0.007 0.000 2.452 173 E HA -0.095 4.254 4.350 -0.001 0.000 0.261 173 E C 0.735 177.261 176.600 -0.124 0.000 0.987 173 E CA -0.301 56.091 56.400 -0.013 0.000 0.926 173 E CB 0.935 30.617 29.700 -0.030 0.000 0.934 173 E HN 0.518 nan 8.360 nan 0.000 0.452 174 L N 6.274 127.317 121.223 -0.301 0.000 2.012 174 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 174 L C 2.020 178.708 176.870 -0.302 0.000 1.073 174 L CA 1.986 56.438 54.840 -0.647 0.000 0.748 174 L CB -0.324 41.255 42.059 -0.800 0.000 0.891 174 L HN 0.559 nan 8.230 nan 0.000 0.431 175 K N -0.489 119.808 120.400 -0.171 0.000 2.057 175 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 175 K C 2.228 178.816 176.600 -0.020 0.000 1.049 175 K CA 1.725 57.961 56.287 -0.086 0.000 0.931 175 K CB -0.219 32.247 32.500 -0.057 0.000 0.714 175 K HN 0.328 nan 8.250 nan 0.000 0.440 176 K N 0.933 121.333 120.400 0.001 0.000 2.032 176 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 176 K C 2.147 178.853 176.600 0.176 0.000 1.048 176 K CA 1.375 57.721 56.287 0.099 0.000 0.927 176 K CB -0.151 32.378 32.500 0.048 0.000 0.712 176 K HN 0.125 nan 8.250 nan 0.000 0.441 177 A N 1.401 124.267 122.820 0.075 0.000 1.892 177 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 177 A C 2.168 179.935 177.584 0.305 0.000 1.188 177 A CA 1.651 53.803 52.037 0.191 0.000 0.631 177 A CB -0.772 18.247 19.000 0.032 0.000 0.822 177 A HN 0.347 nan 8.150 nan 0.000 0.447 178 L N -1.147 120.143 121.223 0.113 0.000 2.017 178 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 178 L C 2.929 179.855 176.870 0.093 0.000 1.073 178 L CA 1.673 56.555 54.840 0.069 0.000 0.745 178 L CB -0.512 41.526 42.059 -0.035 0.000 0.894 178 L HN 0.369 nan 8.230 nan 0.000 0.432 179 R N -1.000 119.547 120.500 0.079 0.000 2.096 179 R HA -0.184 4.156 4.340 -0.001 0.000 0.240 179 R C 2.299 178.607 176.300 0.013 0.000 1.139 179 R CA 1.533 57.641 56.100 0.013 0.000 0.952 179 R CB -0.660 29.638 30.300 -0.003 0.000 0.854 179 R HN 0.535 nan 8.270 nan 0.000 0.436 180 H N -1.240 117.874 119.070 0.074 0.000 2.357 180 H HA -0.155 4.400 4.556 -0.001 0.000 0.301 180 H C 1.937 177.307 175.328 0.070 0.000 1.082 180 H CA 1.619 57.727 56.048 0.101 0.000 1.342 180 H CB -0.177 29.678 29.762 0.156 0.000 1.389 180 H HN 0.256 nan 8.280 nan 0.000 0.511 181 Y N 1.352 121.661 120.300 0.016 0.000 2.145 181 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 181 Y C 2.575 178.378 175.900 -0.162 0.000 1.145 181 Y CA 1.068 59.011 58.100 -0.262 0.000 1.148 181 Y CB -0.338 37.793 38.460 -0.548 0.000 0.981 181 Y HN 0.061 nan 8.280 nan 0.000 0.507 182 L N -0.449 120.781 121.223 0.012 0.000 2.046 182 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 182 L C 2.186 178.832 176.870 -0.374 0.000 1.077 182 L CA 2.076 56.856 54.840 -0.100 0.000 0.747 182 L CB -1.435 40.525 42.059 -0.166 0.000 0.896 182 L HN 0.425 nan 8.230 nan 0.000 0.432 183 Y N 0.173 120.211 120.300 -0.437 0.000 2.181 183 Y HA -0.176 4.373 4.550 -0.001 0.000 0.288 183 Y C 2.378 178.137 175.900 -0.235 0.000 1.146 183 Y CA 1.903 59.756 58.100 -0.412 0.000 1.164 183 Y CB -0.556 37.730 38.460 -0.291 0.000 0.982 183 Y HN 0.260 nan 8.280 nan 0.000 0.515 184 A N 0.201 122.901 122.820 -0.201 0.000 1.877 184 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 184 A C 2.074 179.459 177.584 -0.332 0.000 1.186 184 A CA 1.806 53.717 52.037 -0.211 0.000 0.620 184 A CB -0.629 18.298 19.000 -0.121 0.000 0.822 184 A HN 0.540 nan 8.150 nan 0.000 0.443 185 Q N -0.458 119.101 119.800 -0.401 0.000 2.124 185 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 185 Q C 2.141 177.931 176.000 -0.350 0.000 0.977 185 Q CA 2.028 57.623 55.803 -0.346 0.000 0.850 185 Q CB -1.159 27.406 28.738 -0.287 0.000 0.901 185 Q HN 0.660 nan 8.270 nan 0.000 0.429 186 T N 0.623 114.932 114.554 -0.408 0.000 2.857 186 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 186 T C 1.966 176.490 174.700 -0.293 0.000 1.048 186 T CA 1.287 63.198 62.100 -0.317 0.000 1.139 186 T CB -0.166 68.622 68.868 -0.135 0.000 0.874 186 T HN 0.301 nan 8.240 nan 0.000 0.455 187 S N 1.724 117.138 115.700 -0.475 0.000 2.370 187 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 187 S C 2.118 176.609 174.600 -0.181 0.000 1.033 187 S CA 1.464 59.441 58.200 -0.372 0.000 1.011 187 S CB -0.608 62.307 63.200 -0.474 0.000 0.852 187 S HN 0.549 nan 8.310 nan 0.000 0.457 188 N N 0.328 118.925 118.700 -0.171 0.000 2.120 188 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 188 N C 1.934 177.401 175.510 -0.072 0.000 1.024 188 N CA 1.657 54.650 53.050 -0.095 0.000 0.852 188 N CB -0.248 38.189 38.487 -0.084 0.000 1.003 188 N HN 0.511 nan 8.380 nan 0.000 0.424 189 M N 0.243 119.782 119.600 -0.101 0.000 2.117 189 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 189 M C 2.302 178.597 176.300 -0.009 0.000 1.065 189 M CA 1.181 56.451 55.300 -0.051 0.000 1.114 189 M CB -0.225 32.312 32.600 -0.105 0.000 1.361 189 M HN -0.044 nan 8.290 nan 0.000 0.408 190 V N 0.487 120.378 119.914 -0.038 0.000 2.358 190 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 190 V C 2.389 178.481 176.094 -0.004 0.000 1.047 190 V CA 1.223 63.516 62.300 -0.012 0.000 1.035 190 V CB -0.636 31.172 31.823 -0.026 0.000 0.658 190 V HN 0.375 nan 8.190 nan 0.000 0.452 191 I N 0.863 121.423 120.570 -0.015 0.000 2.208 191 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 191 I C 2.359 178.477 176.117 0.002 0.000 1.097 191 I CA 1.562 62.859 61.300 -0.005 0.000 1.363 191 I CB -1.557 36.439 38.000 -0.007 0.000 1.051 191 I HN 0.399 nan 8.210 nan 0.000 0.413 192 N N 0.532 119.235 118.700 0.004 0.000 2.104 192 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 192 N C 2.028 177.544 175.510 0.009 0.000 1.024 192 N CA 1.626 54.683 53.050 0.011 0.000 0.853 192 N CB -0.564 37.937 38.487 0.024 0.000 1.008 192 N HN 0.363 nan 8.380 nan 0.000 0.424 193 C N 0.214 119.526 119.300 0.020 0.000 2.432 193 C HA -0.010 4.450 4.460 -0.001 0.000 0.277 193 C C 2.910 177.899 174.990 -0.001 0.000 1.249 193 C CA 0.192 59.215 59.018 0.009 0.000 1.725 193 C CB -0.962 26.798 27.740 0.034 0.000 2.028 193 C HN 0.216 nan 8.230 nan 0.000 0.477 194 V N 1.100 121.017 119.914 0.004 0.000 2.332 194 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 194 V C 2.444 178.538 176.094 -0.001 0.000 1.055 194 V CA 1.946 64.247 62.300 0.002 0.000 1.038 194 V CB -0.580 31.245 31.823 0.005 0.000 0.651 194 V HN 0.591 nan 8.190 nan 0.000 0.450 195 K N -0.506 119.894 120.400 -0.001 0.000 2.103 195 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 195 K C 2.303 178.899 176.600 -0.007 0.000 1.052 195 K CA 1.557 57.843 56.287 -0.002 0.000 0.945 195 K CB -0.144 32.356 32.500 0.000 0.000 0.722 195 K HN 0.365 nan 8.250 nan 0.000 0.443 196 S N 0.193 115.886 115.700 -0.011 0.000 2.475 196 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 196 S C 1.983 176.568 174.600 -0.024 0.000 1.042 196 S CA 0.126 58.315 58.200 -0.018 0.000 0.935 196 S CB 0.274 63.460 63.200 -0.024 0.000 0.801 196 S HN -0.022 nan 8.310 nan 0.000 0.509 197 V N 3.173 123.072 119.914 -0.026 0.000 2.261 197 V HA -0.022 4.098 4.120 -0.001 0.000 0.246 197 V C -1.347 174.735 176.094 -0.020 0.000 1.047 197 V CA 1.148 63.431 62.300 -0.029 0.000 1.015 197 V CB -1.512 30.293 31.823 -0.030 0.000 0.642 197 V HN 0.427 nan 8.190 nan 0.000 0.446 198 P HA 0.463 nan 4.420 nan 0.000 0.283 198 P C -1.000 176.294 177.300 -0.009 0.000 1.278 198 P CA -0.310 62.784 63.100 -0.011 0.000 0.834 198 P CB 1.637 33.333 31.700 -0.007 0.000 1.150 199 L N -0.066 121.154 121.223 -0.006 0.000 2.279 199 L HA 0.458 4.797 4.340 -0.001 0.000 0.262 199 L C 0.923 177.793 176.870 -0.001 0.000 1.019 199 L CA -1.002 53.836 54.840 -0.004 0.000 0.823 199 L CB 1.734 43.791 42.059 -0.003 0.000 1.358 199 L HN 0.457 nan 8.230 nan 0.000 0.432 200 S N -0.391 115.309 115.700 -0.000 0.000 2.603 200 S HA 0.125 4.594 4.470 -0.001 0.000 0.268 200 S C 0.648 175.251 174.600 0.004 0.000 1.317 200 S CA -0.623 57.578 58.200 0.002 0.000 1.012 200 S CB 1.307 64.507 63.200 0.001 0.000 0.926 200 S HN 0.591 nan 8.310 nan 0.000 0.539 201 Q N 1.496 121.300 119.800 0.007 0.000 2.096 201 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 201 Q C 1.642 177.649 176.000 0.011 0.000 0.982 201 Q CA 1.584 57.393 55.803 0.011 0.000 0.850 201 Q CB -0.779 27.967 28.738 0.013 0.000 0.901 201 Q HN 0.735 nan 8.270 nan 0.000 0.422 202 N N 1.084 119.789 118.700 0.009 0.000 2.223 202 N HA -0.118 4.621 4.740 -0.001 0.000 0.185 202 N C 1.251 176.765 175.510 0.005 0.000 1.016 202 N CA 0.929 53.984 53.050 0.008 0.000 0.863 202 N CB -0.207 38.284 38.487 0.005 0.000 0.983 202 N HN 0.222 nan 8.380 nan 0.000 0.429 203 D N 0.111 120.513 120.400 0.003 0.000 2.117 203 D HA -0.067 4.573 4.640 -0.001 0.000 0.197 203 D C 1.938 178.238 176.300 0.001 0.000 0.987 203 D CA 1.087 55.087 54.000 -0.000 0.000 0.829 203 D CB -0.600 40.199 40.800 -0.002 0.000 0.961 203 D HN 0.306 nan 8.370 nan 0.000 0.460 204 G N 0.708 109.511 108.800 0.005 0.000 2.440 204 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 204 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 204 G C 1.569 176.477 174.900 0.013 0.000 1.154 204 G CA 0.590 45.695 45.100 0.008 0.000 0.767 204 G HN 0.188 nan 8.290 nan 0.000 0.552 205 Q N 0.451 120.262 119.800 0.018 0.000 2.119 205 Q HA -0.001 4.339 4.340 -0.001 0.000 0.201 205 Q C 2.571 178.578 176.000 0.012 0.000 0.972 205 Q CA 1.019 56.838 55.803 0.026 0.000 0.847 205 Q CB -0.305 28.449 28.738 0.026 0.000 0.903 205 Q HN 0.504 nan 8.270 nan 0.000 0.433 206 K N 0.348 120.748 120.400 0.000 0.000 2.057 206 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 206 K C 2.226 178.811 176.600 -0.026 0.000 1.049 206 K CA 0.929 57.209 56.287 -0.012 0.000 0.931 206 K CB -0.156 32.337 32.500 -0.012 0.000 0.714 206 K HN 0.151 nan 8.250 nan 0.000 0.440 207 I N 1.171 121.727 120.570 -0.024 0.000 2.179 207 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 207 I C 2.233 178.309 176.117 -0.067 0.000 1.088 207 I CA 1.206 62.479 61.300 -0.044 0.000 1.357 207 I CB -0.199 37.784 38.000 -0.028 0.000 1.051 207 I HN 0.121 nan 8.210 nan 0.000 0.409 208 L N -0.265 120.942 121.223 -0.027 0.000 2.046 208 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 208 L C 2.535 179.380 176.870 -0.042 0.000 1.077 208 L CA 0.964 55.802 54.840 -0.003 0.000 0.747 208 L CB -0.487 41.636 42.059 0.106 0.000 0.896 208 L HN 0.285 nan 8.230 nan 0.000 0.432 209 L N -0.045 121.162 121.223 -0.026 0.000 1.994 209 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 209 L C 2.820 179.631 176.870 -0.098 0.000 1.071 209 L CA 2.276 57.092 54.840 -0.040 0.000 0.745 209 L CB -0.645 41.401 42.059 -0.021 0.000 0.892 209 L HN 0.373 nan 8.230 nan 0.000 0.431 210 S N -1.208 114.429 115.700 -0.105 0.000 2.442 210 S HA -0.165 4.304 4.470 -0.001 0.000 0.236 210 S C 1.920 176.391 174.600 -0.215 0.000 1.007 210 S CA 1.303 59.428 58.200 -0.126 0.000 0.965 210 S CB -0.934 62.209 63.200 -0.094 0.000 0.773 210 S HN 0.508 nan 8.310 nan 0.000 0.504 211 L N 0.716 121.736 121.223 -0.340 0.000 2.610 211 L HA 0.075 4.414 4.340 -0.001 0.000 0.232 211 L C 2.721 179.043 176.870 -0.912 0.000 1.149 211 L CA 0.380 54.840 54.840 -0.633 0.000 0.872 211 L CB -0.436 41.129 42.059 -0.825 0.000 0.992 211 L HN 0.399 nan 8.230 nan 0.000 0.447 212 Q N -0.621 118.873 119.800 -0.510 0.000 2.124 212 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 212 Q C 2.365 178.298 176.000 -0.113 0.000 0.977 212 Q CA 1.695 57.345 55.803 -0.255 0.000 0.850 212 Q CB -0.012 28.694 28.738 -0.053 0.000 0.901 212 Q HN 0.433 nan 8.270 nan 0.000 0.429 213 S N 0.863 116.491 115.700 -0.120 0.000 2.355 213 S HA -0.068 4.401 4.470 -0.001 0.000 0.222 213 S C -0.915 173.661 174.600 -0.040 0.000 1.031 213 S CA 1.109 59.276 58.200 -0.054 0.000 0.993 213 S CB -1.063 62.105 63.200 -0.053 0.000 0.859 213 S HN 0.229 nan 8.310 nan 0.000 0.453 214 P HA -0.095 nan 4.420 nan 0.000 0.216 214 P C 1.040 178.393 177.300 0.087 0.000 1.153 214 P CA 1.001 64.073 63.100 -0.047 0.000 0.858 214 P CB -0.119 31.506 31.700 -0.125 0.000 0.789 215 F N -0.061 119.891 119.950 0.002 0.000 2.091 215 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 215 F C 2.149 177.956 175.800 0.010 0.000 1.103 215 F CA 0.991 59.000 58.000 0.016 0.000 1.228 215 F CB -1.841 37.177 39.000 0.030 0.000 0.984 215 F HN 0.000 nan 8.300 nan 0.000 0.477 216 N N 0.224 119.050 118.700 0.210 0.000 2.166 216 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 216 N C 1.831 177.379 175.510 0.063 0.000 1.019 216 N CA 1.025 54.138 53.050 0.106 0.000 0.856 216 N CB -0.450 38.078 38.487 0.068 0.000 0.993 216 N HN 0.483 nan 8.380 nan 0.000 0.426 217 Q N 0.121 119.955 119.800 0.057 0.000 2.119 217 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 217 Q C 1.940 177.953 176.000 0.023 0.000 0.972 217 Q CA 0.747 56.567 55.803 0.028 0.000 0.847 217 Q CB -0.063 28.686 28.738 0.018 0.000 0.903 217 Q HN 0.166 nan 8.270 nan 0.000 0.433 218 L N 0.544 121.801 121.223 0.057 0.000 2.056 218 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 218 L C 1.937 178.803 176.870 -0.006 0.000 1.078 218 L CA 1.497 56.358 54.840 0.036 0.000 0.749 218 L CB -0.253 41.875 42.059 0.116 0.000 0.901 218 L HN 0.213 nan 8.230 nan 0.000 0.433 219 I N -0.859 119.721 120.570 0.016 0.000 2.252 219 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 219 I C 2.316 178.410 176.117 -0.037 0.000 1.102 219 I CA 0.882 62.172 61.300 -0.017 0.000 1.385 219 I CB -0.323 37.677 38.000 0.000 0.000 1.064 219 I HN 0.262 nan 8.210 nan 0.000 0.414 220 E N 0.747 120.933 120.200 -0.023 0.000 2.110 220 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 220 E C 2.017 178.585 176.600 -0.053 0.000 0.988 220 E CA 1.126 57.507 56.400 -0.032 0.000 0.804 220 E CB -0.215 29.474 29.700 -0.018 0.000 0.745 220 E HN 0.256 nan 8.360 nan 0.000 0.458 221 K N 0.673 121.034 120.400 -0.065 0.000 2.057 221 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 221 K C 2.097 178.607 176.600 -0.150 0.000 1.050 221 K CA 1.605 57.829 56.287 -0.106 0.000 0.935 221 K CB -0.635 31.794 32.500 -0.119 0.000 0.715 221 K HN -0.008 nan 8.250 nan 0.000 0.439 222 T N 1.510 115.974 114.554 -0.150 0.000 2.665 222 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 222 T C 1.647 176.276 174.700 -0.119 0.000 1.035 222 T CA 1.778 63.781 62.100 -0.162 0.000 1.151 222 T CB -0.279 68.501 68.868 -0.146 0.000 0.862 222 T HN 0.153 nan 8.240 nan 0.000 0.438 223 L N 0.475 121.643 121.223 -0.092 0.000 2.201 223 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 223 L C 2.607 179.445 176.870 -0.053 0.000 1.105 223 L CA 1.206 56.005 54.840 -0.069 0.000 0.775 223 L CB -0.543 41.480 42.059 -0.060 0.000 0.913 223 L HN 0.357 nan 8.230 nan 0.000 0.440 224 E N -0.008 120.153 120.200 -0.065 0.000 2.158 224 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 224 E C 0.742 177.314 176.600 -0.047 0.000 0.982 224 E CA 0.140 56.509 56.400 -0.051 0.000 0.823 224 E CB 0.142 29.805 29.700 -0.062 0.000 0.766 224 E HN 0.383 nan 8.360 nan 0.000 0.468 225 L N 1.777 122.944 121.223 -0.093 0.000 2.472 225 L HA 0.085 4.425 4.340 -0.001 0.000 0.260 225 L C 0.217 177.154 176.870 0.111 0.000 1.209 225 L CA -0.149 54.647 54.840 -0.074 0.000 0.817 225 L CB 0.225 42.180 42.059 -0.173 0.000 1.106 225 L HN 0.123 nan 8.230 nan 0.000 0.479 226 D N -2.442 118.164 120.400 0.344 0.000 2.732 226 D HA 0.181 4.820 4.640 -0.001 0.000 0.292 226 D C 0.333 176.731 176.300 0.164 0.000 1.135 226 D CA -0.656 53.458 54.000 0.190 0.000 1.071 226 D CB 0.591 41.468 40.800 0.128 0.000 1.457 226 D HN 0.599 nan 8.370 nan 0.000 0.547 227 E N -0.390 119.851 120.200 0.068 0.000 2.267 227 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 227 E C 1.415 178.018 176.600 0.006 0.000 0.998 227 E CA 1.479 57.904 56.400 0.041 0.000 0.830 227 E CB -0.369 29.344 29.700 0.022 0.000 0.751 227 E HN 0.365 nan 8.360 nan 0.000 0.491 228 S N 0.147 115.801 115.700 -0.077 0.000 2.481 228 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 228 S C 1.212 175.675 174.600 -0.228 0.000 0.996 228 S CA 0.877 58.967 58.200 -0.183 0.000 0.942 228 S CB -0.464 62.571 63.200 -0.276 0.000 0.768 228 S HN 0.492 nan 8.310 nan 0.000 0.520 229 H N -0.055 119.061 119.070 0.076 0.000 2.553 229 H HA 0.425 4.981 4.556 -0.001 0.000 0.265 229 H C 0.290 175.712 175.328 0.156 0.000 0.964 229 H CA -0.333 55.797 56.048 0.137 0.000 1.156 229 H CB 0.016 29.922 29.762 0.241 0.000 1.411 229 H HN 0.282 nan 8.280 nan 0.000 0.558 230 L N 0.970 122.301 121.223 0.180 0.000 2.584 230 L HA -0.056 4.284 4.340 -0.001 0.000 0.272 230 L C 0.208 177.143 176.870 0.109 0.000 1.195 230 L CA 0.309 55.229 54.840 0.133 0.000 0.920 230 L CB -0.330 41.773 42.059 0.074 0.000 1.173 230 L HN 0.545 nan 8.230 nan 0.000 0.489 231 C N 2.166 121.540 119.300 0.123 0.000 4.456 231 C HA -0.186 4.274 4.460 -0.001 0.000 0.288 231 C C 1.645 176.668 174.990 0.054 0.000 1.374 231 C CA 1.046 60.116 59.018 0.086 0.000 1.956 231 C CB -3.236 24.538 27.740 0.056 0.000 1.255 231 C HN 1.042 nan 8.230 nan 0.000 0.788 232 T N -2.936 111.646 114.554 0.046 0.000 3.107 232 T HA 0.494 4.844 4.350 -0.001 0.000 0.249 232 T C 0.847 175.456 174.700 -0.152 0.000 1.096 232 T CA 0.842 62.910 62.100 -0.053 0.000 1.012 232 T CB 0.221 69.050 68.868 -0.064 0.000 0.977 232 T HN 1.107 nan 8.240 nan 0.000 0.527 233 A N 0.000 122.747 122.820 -0.122 0.000 2.254 233 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 233 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 233 A CB 0.000 19.021 19.000 0.035 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486