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 2vqo_1_A DATA FIRST_RESID 7 DATA SEQUENCE RFTTGLVYDT LMLKHQXXXX XXXXXXXXAG RIQSIWSRLQ ETGLRGKCEA DATA SEQUENCE IRGRKATLEE LQTVHSEAHT LLYGTNPLXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXVDSDT IWNEVHSAGA ARLAVGCVVE LVFKVATGEL KNGFAVVRPP DATA SEQUENCE GHHAEESTPM GFCYFNSVAV AAKLLQQRLS VSKILIVDWD VHHGNGTQQA DATA SEQUENCE FYSDPSVLYM SLHRYDDGNF FPGSGAPDEV GTGPGVGFNV NMAFTGGLDP DATA SEQUENCE PMGDAEYLAA FRTVVMPIAS EFAPDVVLVS SGFDAVEGHP TPLGGYNLSA DATA SEQUENCE RCFGYLTKQL MGLAGGRIVL ALEGGYDLTA ICDASEACVS ALLGNELDPL DATA SEQUENCE PEKVLQQRPN ANAVRSMEKV MEIHSKYWRC LQRTTSTAGR SLIEAQTCE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.394 176.300 0.157 0.000 0.893 7 R CA 0.000 56.169 56.100 0.115 0.000 0.921 7 R CB 0.000 30.347 30.300 0.078 0.000 0.687 8 F N 3.035 123.005 119.950 0.033 0.000 2.600 8 F HA 0.581 5.110 4.527 0.003 0.000 0.345 8 F C 0.640 176.462 175.800 0.036 0.000 1.271 8 F CA 1.003 59.024 58.000 0.035 0.000 1.138 8 F CB 0.430 39.447 39.000 0.029 0.000 1.449 8 F HN 0.897 nan 8.300 nan 0.000 0.645 9 T N 2.087 116.503 114.554 -0.230 0.000 2.598 9 T HA 0.348 4.700 4.350 0.003 0.000 0.289 9 T C -0.528 174.062 174.700 -0.183 0.000 1.056 9 T CA -0.445 61.538 62.100 -0.195 0.000 1.088 9 T CB 1.115 69.952 68.868 -0.052 0.000 1.519 9 T HN 0.118 nan 8.240 nan 0.000 0.488 10 T N 1.613 116.114 114.554 -0.087 0.000 2.851 10 T HA 0.527 4.879 4.350 0.003 0.000 0.298 10 T C 0.473 175.181 174.700 0.015 0.000 0.977 10 T CA -0.110 61.971 62.100 -0.033 0.000 1.126 10 T CB 0.485 69.355 68.868 0.004 0.000 0.916 10 T HN 0.761 nan 8.240 nan 0.000 0.529 11 G N 2.409 111.236 108.800 0.044 0.000 2.420 11 G HA2 0.621 4.583 3.960 0.003 0.000 0.284 11 G HA3 0.621 4.583 3.960 0.003 0.000 0.284 11 G C -0.870 174.128 174.900 0.164 0.000 1.177 11 G CA -0.625 44.532 45.100 0.095 0.000 0.841 11 G HN 0.654 nan 8.290 nan 0.000 0.527 12 L N 0.841 122.190 121.223 0.209 0.000 2.370 12 L HA 0.667 5.009 4.340 0.003 0.000 0.266 12 L C -0.601 176.453 176.870 0.307 0.000 1.002 12 L CA -1.164 53.869 54.840 0.321 0.000 0.818 12 L CB 2.433 44.736 42.059 0.407 0.000 1.325 12 L HN 0.363 nan 8.230 nan 0.000 0.418 13 V N 2.432 122.526 119.914 0.301 0.000 2.656 13 V HA 0.646 4.768 4.120 0.003 0.000 0.307 13 V C -1.864 174.332 176.094 0.170 0.000 1.051 13 V CA -0.311 62.106 62.300 0.195 0.000 0.893 13 V CB 2.148 34.042 31.823 0.118 0.000 0.999 13 V HN 0.633 nan 8.190 nan 0.000 0.426 14 Y N 4.548 124.727 120.300 -0.201 0.000 2.558 14 Y HA 0.648 5.199 4.550 0.003 0.000 0.333 14 Y C -1.539 174.142 175.900 -0.366 0.000 1.125 14 Y CA -0.869 56.959 58.100 -0.455 0.000 1.039 14 Y CB 2.075 39.736 38.460 -1.333 0.000 1.331 14 Y HN 0.675 nan 8.280 nan 0.000 0.456 15 D N 2.300 122.081 120.400 -1.031 0.000 2.966 15 D HA 0.146 4.788 4.640 0.003 0.000 0.222 15 D C 0.244 176.065 176.300 -0.798 0.000 1.292 15 D CA 0.211 53.786 54.000 -0.709 0.000 0.907 15 D CB 2.249 42.848 40.800 -0.335 0.000 1.621 15 D HN 0.758 nan 8.370 nan 0.000 0.557 16 T N 0.754 114.975 114.554 -0.555 0.000 3.072 16 T HA -0.012 4.340 4.350 0.003 0.000 0.266 16 T C 2.024 176.632 174.700 -0.154 0.000 1.127 16 T CA 0.357 62.267 62.100 -0.316 0.000 1.107 16 T CB -0.030 68.768 68.868 -0.118 0.000 0.910 16 T HN 0.416 nan 8.240 nan 0.000 0.513 17 L N -0.376 120.763 121.223 -0.139 0.000 2.456 17 L HA 0.176 4.518 4.340 0.003 0.000 0.224 17 L C 2.540 179.406 176.870 -0.007 0.000 1.148 17 L CA 0.807 55.625 54.840 -0.037 0.000 0.825 17 L CB -0.500 41.537 42.059 -0.036 0.000 0.937 17 L HN 0.351 nan 8.230 nan 0.000 0.450 18 M N -1.083 118.452 119.600 -0.109 0.000 2.506 18 M HA -0.016 4.466 4.480 0.003 0.000 0.260 18 M C 0.524 176.806 176.300 -0.030 0.000 1.104 18 M CA 0.180 55.414 55.300 -0.110 0.000 1.112 18 M CB 0.081 32.594 32.600 -0.146 0.000 1.401 18 M HN -0.005 nan 8.290 nan 0.000 0.473 19 L N 0.931 122.170 121.223 0.028 0.000 2.483 19 L HA 0.038 4.380 4.340 0.003 0.000 0.276 19 L C 1.511 178.523 176.870 0.238 0.000 1.213 19 L CA 0.158 55.062 54.840 0.107 0.000 0.843 19 L CB -0.110 42.009 42.059 0.101 0.000 1.107 19 L HN 0.343 nan 8.230 nan 0.000 0.487 20 K N -0.114 120.408 120.400 0.203 0.000 2.001 20 K HA -0.114 4.208 4.320 0.003 0.000 0.208 20 K C 0.767 177.478 176.600 0.185 0.000 1.048 20 K CA 1.226 57.660 56.287 0.245 0.000 0.932 20 K CB -0.075 32.529 32.500 0.173 0.000 0.715 20 K HN 0.731 nan 8.250 nan 0.000 0.437 21 H N 1.491 120.605 119.070 0.074 0.000 2.864 21 H HA 0.104 4.662 4.556 0.003 0.000 0.281 21 H C -0.543 174.782 175.328 -0.005 0.000 1.093 21 H CA 0.154 56.218 56.048 0.026 0.000 1.453 21 H CB 0.321 30.102 29.762 0.032 0.000 1.462 21 H HN 0.070 nan 8.280 nan 0.000 0.480 36 G N 0.679 109.534 108.800 0.092 0.000 2.531 36 G HA2 0.445 4.407 3.960 0.003 0.000 0.253 36 G HA3 0.445 4.407 3.960 0.003 0.000 0.253 36 G C 0.779 175.748 174.900 0.115 0.000 1.439 36 G CA -0.146 45.012 45.100 0.097 0.000 1.056 36 G HN 0.823 nan 8.290 nan 0.000 0.555 37 R N -0.649 119.926 120.500 0.126 0.000 2.061 37 R HA -0.036 4.306 4.340 0.003 0.000 0.230 37 R C 2.616 179.024 176.300 0.179 0.000 1.140 37 R CA 1.704 57.893 56.100 0.148 0.000 0.940 37 R CB -0.624 29.768 30.300 0.154 0.000 0.839 37 R HN 0.640 nan 8.270 nan 0.000 0.429 38 I N -1.310 119.385 120.570 0.207 0.000 2.546 38 I HA -0.154 4.018 4.170 0.003 0.000 0.255 38 I C 2.362 178.666 176.117 0.312 0.000 1.163 38 I CA 1.373 62.846 61.300 0.287 0.000 1.457 38 I CB -0.329 37.865 38.000 0.323 0.000 1.092 38 I HN 0.143 nan 8.210 nan 0.000 0.434 39 Q N 1.283 121.245 119.800 0.269 0.000 2.187 39 Q HA -0.103 4.239 4.340 0.003 0.000 0.199 39 Q C 2.245 178.343 176.000 0.163 0.000 0.957 39 Q CA 1.581 57.528 55.803 0.239 0.000 0.857 39 Q CB 0.154 29.022 28.738 0.216 0.000 0.929 39 Q HN 0.613 nan 8.270 nan 0.000 0.453 40 S N 0.499 116.279 115.700 0.133 0.000 2.383 40 S HA -0.076 4.396 4.470 0.003 0.000 0.227 40 S C 1.805 176.446 174.600 0.068 0.000 1.026 40 S CA 0.840 59.092 58.200 0.086 0.000 0.981 40 S CB -0.095 63.149 63.200 0.073 0.000 0.818 40 S HN 0.359 nan 8.310 nan 0.000 0.472 41 I N 0.262 120.895 120.570 0.106 0.000 2.252 41 I HA -0.180 3.992 4.170 0.003 0.000 0.245 41 I C 2.316 178.467 176.117 0.056 0.000 1.102 41 I CA 1.074 62.425 61.300 0.084 0.000 1.385 41 I CB -0.241 37.864 38.000 0.175 0.000 1.064 41 I HN 0.481 nan 8.210 nan 0.000 0.414 42 W N 1.575 122.767 121.300 -0.180 0.000 2.358 42 W HA -0.229 4.433 4.660 0.003 0.000 0.303 42 W C 2.596 178.990 176.519 -0.209 0.000 1.208 42 W CA 1.679 58.827 57.345 -0.328 0.000 1.274 42 W CB -0.027 28.967 29.460 -0.776 0.000 1.138 42 W HN 0.098 nan 8.180 nan 0.000 0.515 43 S N 0.371 116.053 115.700 -0.030 0.000 2.368 43 S HA -0.254 4.218 4.470 0.003 0.000 0.225 43 S C 1.662 176.180 174.600 -0.136 0.000 1.030 43 S CA 1.803 59.953 58.200 -0.083 0.000 0.999 43 S CB -0.496 62.704 63.200 0.001 0.000 0.844 43 S HN 0.175 nan 8.310 nan 0.000 0.459 44 R N 1.755 122.189 120.500 -0.111 0.000 2.091 44 R HA 0.028 4.370 4.340 0.003 0.000 0.238 44 R C 1.964 178.153 176.300 -0.185 0.000 1.136 44 R CA 1.450 57.474 56.100 -0.126 0.000 0.959 44 R CB -0.948 29.288 30.300 -0.106 0.000 0.856 44 R HN 0.417 nan 8.270 nan 0.000 0.437 45 L N 0.067 121.137 121.223 -0.256 0.000 2.131 45 L HA -0.168 4.174 4.340 0.003 0.000 0.210 45 L C 2.558 179.216 176.870 -0.353 0.000 1.092 45 L CA 1.507 56.152 54.840 -0.325 0.000 0.759 45 L CB -0.464 41.337 42.059 -0.429 0.000 0.903 45 L HN 0.361 nan 8.230 nan 0.000 0.435 46 Q N -0.017 119.544 119.800 -0.398 0.000 2.020 46 Q HA -0.202 4.140 4.340 0.003 0.000 0.198 46 Q C 2.108 177.992 176.000 -0.194 0.000 0.974 46 Q CA 1.489 57.099 55.803 -0.321 0.000 0.829 46 Q CB -0.041 28.508 28.738 -0.314 0.000 0.894 46 Q HN 0.512 nan 8.270 nan 0.000 0.433 47 E N -0.015 120.090 120.200 -0.159 0.000 2.110 47 E HA -0.147 4.205 4.350 0.003 0.000 0.193 47 E C 1.961 178.499 176.600 -0.102 0.000 0.988 47 E CA 1.618 57.953 56.400 -0.109 0.000 0.804 47 E CB -0.011 29.636 29.700 -0.088 0.000 0.745 47 E HN 0.446 nan 8.360 nan 0.000 0.458 48 T N -3.200 111.282 114.554 -0.119 0.000 3.088 48 T HA 0.174 4.526 4.350 0.003 0.000 0.259 48 T C 1.629 176.267 174.700 -0.103 0.000 1.122 48 T CA 0.517 62.554 62.100 -0.105 0.000 1.095 48 T CB 0.428 69.228 68.868 -0.114 0.000 0.930 48 T HN 0.305 nan 8.240 nan 0.000 0.508 49 G N 1.112 109.840 108.800 -0.120 0.000 2.195 49 G HA2 -0.269 3.693 3.960 0.003 0.000 0.246 49 G HA3 -0.269 3.693 3.960 0.003 0.000 0.246 49 G C 0.749 175.578 174.900 -0.118 0.000 0.984 49 G CA 0.294 45.329 45.100 -0.108 0.000 0.633 49 G HN 0.534 nan 8.290 nan 0.000 0.525 50 L N -0.271 120.868 121.223 -0.140 0.000 2.131 50 L HA 0.030 4.372 4.340 0.003 0.000 0.210 50 L C 3.008 179.781 176.870 -0.162 0.000 1.092 50 L CA 1.528 56.285 54.840 -0.138 0.000 0.759 50 L CB -0.403 41.565 42.059 -0.151 0.000 0.903 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 R N 0.500 120.858 120.500 -0.236 0.000 2.091 51 R HA -0.141 4.201 4.340 0.003 0.000 0.238 51 R C 2.222 178.424 176.300 -0.164 0.000 1.136 51 R CA 1.538 57.466 56.100 -0.287 0.000 0.959 51 R CB -0.740 29.269 30.300 -0.484 0.000 0.856 51 R HN 0.444 nan 8.270 nan 0.000 0.437 52 G N 0.954 109.675 108.800 -0.131 0.000 2.485 52 G HA2 -0.247 3.715 3.960 0.003 0.000 0.221 52 G HA3 -0.247 3.715 3.960 0.003 0.000 0.221 52 G C 1.324 176.194 174.900 -0.049 0.000 1.115 52 G CA 0.655 45.710 45.100 -0.076 0.000 0.751 52 G HN 0.343 nan 8.290 nan 0.000 0.567 53 K N -0.865 119.501 120.400 -0.056 0.000 2.379 53 K HA 0.151 4.473 4.320 0.003 0.000 0.194 53 K C 0.376 176.962 176.600 -0.023 0.000 1.031 53 K CA -0.191 56.075 56.287 -0.034 0.000 1.037 53 K CB 0.341 32.818 32.500 -0.038 0.000 0.824 53 K HN 0.258 nan 8.250 nan 0.000 0.516 54 C N 1.941 121.224 119.300 -0.029 0.000 2.351 54 C HA 0.305 4.767 4.460 0.003 0.000 0.359 54 C C 0.308 175.315 174.990 0.028 0.000 1.193 54 C CA -1.037 57.980 59.018 -0.001 0.000 2.270 54 C CB 1.033 28.774 27.740 0.002 0.000 2.369 54 C HN 0.272 nan 8.230 nan 0.000 0.553 55 E N 1.473 121.704 120.200 0.051 0.000 2.046 55 E HA 0.379 4.731 4.350 0.003 0.000 0.279 55 E C -0.241 176.433 176.600 0.124 0.000 0.989 55 E CA 0.162 56.608 56.400 0.077 0.000 0.798 55 E CB 1.283 31.024 29.700 0.068 0.000 1.086 55 E HN 0.737 nan 8.360 nan 0.000 0.399 56 A N 5.189 128.105 122.820 0.161 0.000 2.347 56 A HA 0.385 4.707 4.320 0.003 0.000 0.287 56 A C 0.572 178.268 177.584 0.186 0.000 1.199 56 A CA -0.479 51.708 52.037 0.250 0.000 0.851 56 A CB -0.360 18.865 19.000 0.376 0.000 1.118 56 A HN 0.681 nan 8.150 nan 0.000 0.525 57 I N 0.728 121.397 120.570 0.166 0.000 2.797 57 I HA 0.656 4.828 4.170 0.003 0.000 0.310 57 I C 0.488 176.660 176.117 0.093 0.000 0.990 57 I CA -1.161 60.208 61.300 0.116 0.000 1.228 57 I CB 1.228 39.289 38.000 0.101 0.000 1.406 57 I HN 0.757 nan 8.210 nan 0.000 0.534 58 R N 3.178 123.716 120.500 0.063 0.000 2.297 58 R HA 0.631 4.973 4.340 0.003 0.000 0.308 58 R C -0.092 176.218 176.300 0.017 0.000 1.029 58 R CA -0.471 55.650 56.100 0.034 0.000 0.929 58 R CB 1.043 31.360 30.300 0.028 0.000 1.046 58 R HN 0.922 nan 8.270 nan 0.000 0.461 59 G N 2.302 111.097 108.800 -0.009 0.000 2.543 59 G HA2 0.553 4.515 3.960 0.003 0.000 0.290 59 G HA3 0.553 4.515 3.960 0.003 0.000 0.290 59 G C -0.799 174.084 174.900 -0.028 0.000 1.310 59 G CA -1.137 43.952 45.100 -0.019 0.000 1.025 59 G HN 0.818 nan 8.290 nan 0.000 0.502 60 R N -1.403 119.076 120.500 -0.034 0.000 2.692 60 R HA 0.425 4.767 4.340 0.003 0.000 0.269 60 R C -1.039 175.235 176.300 -0.043 0.000 1.030 60 R CA -1.070 55.007 56.100 -0.038 0.000 0.882 60 R CB 1.235 31.512 30.300 -0.038 0.000 1.250 60 R HN 0.377 nan 8.270 nan 0.000 0.465 61 K N 1.070 121.443 120.400 -0.045 0.000 2.485 61 K HA 0.241 4.563 4.320 0.003 0.000 0.277 61 K C 0.187 176.750 176.600 -0.063 0.000 0.990 61 K CA 0.360 56.616 56.287 -0.051 0.000 0.994 61 K CB 0.702 33.173 32.500 -0.049 0.000 0.906 61 K HN 0.638 nan 8.250 nan 0.000 0.488 62 A N 2.332 125.106 122.820 -0.078 0.000 2.425 62 A HA 0.122 4.444 4.320 0.003 0.000 0.242 62 A C 0.544 178.064 177.584 -0.108 0.000 1.077 62 A CA -0.332 51.647 52.037 -0.096 0.000 0.781 62 A CB 0.071 19.003 19.000 -0.115 0.000 1.020 62 A HN 0.787 nan 8.150 nan 0.000 0.494 63 T N -0.141 114.355 114.554 -0.097 0.000 2.828 63 T HA 0.347 4.699 4.350 0.003 0.000 0.290 63 T C 0.965 175.603 174.700 -0.103 0.000 1.019 63 T CA -0.515 61.533 62.100 -0.087 0.000 1.031 63 T CB 0.374 69.201 68.868 -0.069 0.000 1.001 63 T HN 0.275 nan 8.240 nan 0.000 0.531 64 L N 0.673 121.845 121.223 -0.085 0.000 2.131 64 L HA 0.056 4.398 4.340 0.003 0.000 0.210 64 L C 2.795 179.633 176.870 -0.054 0.000 1.092 64 L CA 1.679 56.470 54.840 -0.081 0.000 0.759 64 L CB -1.288 40.741 42.059 -0.049 0.000 0.903 64 L HN 0.940 nan 8.230 nan 0.000 0.435 65 E N -0.339 119.836 120.200 -0.042 0.000 2.072 65 E HA -0.227 4.125 4.350 0.003 0.000 0.191 65 E C 1.933 178.518 176.600 -0.026 0.000 0.985 65 E CA 1.162 57.546 56.400 -0.026 0.000 0.801 65 E CB 0.134 29.819 29.700 -0.024 0.000 0.750 65 E HN 0.564 nan 8.360 nan 0.000 0.452 66 E N 0.449 120.623 120.200 -0.043 0.000 2.051 66 E HA -0.186 4.166 4.350 0.003 0.000 0.192 66 E C 2.286 178.872 176.600 -0.023 0.000 0.991 66 E CA 1.121 57.499 56.400 -0.036 0.000 0.799 66 E CB -0.092 29.574 29.700 -0.058 0.000 0.748 66 E HN 0.294 nan 8.360 nan 0.000 0.449 67 L N 0.789 121.976 121.223 -0.060 0.000 2.127 67 L HA -0.241 4.101 4.340 0.003 0.000 0.211 67 L C 2.306 179.226 176.870 0.083 0.000 1.089 67 L CA 1.169 55.988 54.840 -0.035 0.000 0.757 67 L CB -0.328 41.567 42.059 -0.272 0.000 0.899 67 L HN 0.165 nan 8.230 nan 0.000 0.434 68 Q N -0.698 119.126 119.800 0.040 0.000 2.482 68 Q HA -0.105 4.237 4.340 0.003 0.000 0.209 68 Q C 2.058 178.067 176.000 0.013 0.000 0.961 68 Q CA 1.308 57.144 55.803 0.056 0.000 0.945 68 Q CB 0.014 28.775 28.738 0.039 0.000 1.012 68 Q HN 0.637 nan 8.270 nan 0.000 0.515 69 T N -3.530 111.022 114.554 -0.003 0.000 2.962 69 T HA -0.060 4.292 4.350 0.003 0.000 0.270 69 T C 1.632 176.273 174.700 -0.099 0.000 1.088 69 T CA 1.021 63.103 62.100 -0.029 0.000 1.127 69 T CB 0.051 68.917 68.868 -0.003 0.000 0.883 69 T HN 0.046 nan 8.240 nan 0.000 0.493 70 V N -0.356 119.473 119.914 -0.142 0.000 2.996 70 V HA 0.248 4.370 4.120 0.003 0.000 0.235 70 V C 0.963 176.818 176.094 -0.399 0.000 1.205 70 V CA 0.089 62.181 62.300 -0.348 0.000 1.225 70 V CB -0.031 31.490 31.823 -0.502 0.000 0.995 70 V HN 0.520 nan 8.190 nan 0.000 0.484 71 H N 0.646 119.726 119.070 0.017 0.000 2.559 71 H HA 0.523 5.081 4.556 0.003 0.000 0.343 71 H C 0.243 175.613 175.328 0.069 0.000 1.209 71 H CA 0.225 56.302 56.048 0.048 0.000 1.287 71 H CB 1.526 31.419 29.762 0.218 0.000 1.650 71 H HN 0.379 nan 8.280 nan 0.000 0.567 72 S N -0.371 115.463 115.700 0.224 0.000 2.600 72 S HA -0.020 4.452 4.470 0.003 0.000 0.265 72 S C 1.259 175.975 174.600 0.193 0.000 1.325 72 S CA -0.485 57.811 58.200 0.161 0.000 1.002 72 S CB 1.449 64.730 63.200 0.135 0.000 0.921 72 S HN 0.824 nan 8.310 nan 0.000 0.554 73 E N 1.235 121.509 120.200 0.122 0.000 2.077 73 E HA -0.153 4.199 4.350 0.003 0.000 0.193 73 E C 2.120 178.790 176.600 0.116 0.000 0.989 73 E CA 1.193 57.654 56.400 0.101 0.000 0.800 73 E CB -0.562 29.174 29.700 0.059 0.000 0.746 73 E HN 0.846 nan 8.360 nan 0.000 0.452 74 A N 0.124 123.016 122.820 0.120 0.000 1.898 74 A HA -0.220 4.101 4.320 0.003 0.000 0.216 74 A C 1.945 179.622 177.584 0.155 0.000 1.181 74 A CA 1.881 53.981 52.037 0.106 0.000 0.620 74 A CB -0.849 18.205 19.000 0.090 0.000 0.819 74 A HN 0.498 nan 8.150 nan 0.000 0.442 75 H N 0.485 119.648 119.070 0.156 0.000 2.326 75 H HA -0.117 4.442 4.556 0.004 0.000 0.301 75 H C 2.403 177.940 175.328 0.348 0.000 1.081 75 H CA 2.873 59.080 56.048 0.264 0.000 1.334 75 H CB -0.270 29.648 29.762 0.259 0.000 1.385 75 H HN 0.518 nan 8.280 nan 0.000 0.504 76 T N -0.966 113.800 114.554 0.354 0.000 2.746 76 T HA -0.144 4.208 4.350 0.003 0.000 0.267 76 T C 2.254 177.034 174.700 0.133 0.000 1.039 76 T CA 1.431 63.693 62.100 0.269 0.000 1.142 76 T CB -0.644 68.318 68.868 0.157 0.000 0.866 76 T HN 0.293 nan 8.240 nan 0.000 0.444 77 L N 0.217 121.488 121.223 0.080 0.000 2.017 77 L HA 0.051 4.393 4.340 0.003 0.000 0.208 77 L C 2.791 179.646 176.870 -0.025 0.000 1.073 77 L CA 1.244 56.097 54.840 0.022 0.000 0.745 77 L CB -0.587 41.480 42.059 0.013 0.000 0.894 77 L HN 0.278 nan 8.230 nan 0.000 0.432 78 L N -1.179 119.992 121.223 -0.087 0.000 1.976 78 L HA -0.282 4.060 4.340 0.003 0.000 0.209 78 L C 2.433 179.097 176.870 -0.343 0.000 1.071 78 L CA 1.843 56.515 54.840 -0.280 0.000 0.746 78 L CB -0.260 41.517 42.059 -0.470 0.000 0.890 78 L HN 0.188 nan 8.230 nan 0.000 0.432 79 Y N -1.187 119.072 120.300 -0.068 0.000 2.490 79 Y HA 0.063 4.614 4.550 0.002 0.000 0.285 79 Y C 2.338 178.317 175.900 0.131 0.000 1.117 79 Y CA 0.612 58.678 58.100 -0.056 0.000 1.262 79 Y CB -0.211 38.076 38.460 -0.288 0.000 1.043 79 Y HN 0.202 nan 8.280 nan 0.000 0.553 80 G N -0.789 108.198 108.800 0.311 0.000 2.551 80 G HA2 -0.041 3.920 3.960 0.003 0.000 0.216 80 G HA3 -0.041 3.920 3.960 0.003 0.000 0.216 80 G C 0.493 175.427 174.900 0.057 0.000 1.137 80 G CA 0.251 45.453 45.100 0.170 0.000 0.798 80 G HN 0.130 nan 8.290 nan 0.000 0.536 81 T N 1.474 116.048 114.554 0.033 0.000 2.845 81 T HA 0.264 4.616 4.350 0.003 0.000 0.288 81 T C -0.166 174.543 174.700 0.015 0.000 0.980 81 T CA -0.632 61.473 62.100 0.009 0.000 1.071 81 T CB 1.642 70.506 68.868 -0.006 0.000 0.941 81 T HN 0.093 nan 8.240 nan 0.000 0.487 82 N N 3.014 121.723 118.700 0.015 0.000 2.470 82 N HA 0.119 4.861 4.740 0.003 0.000 0.268 82 N C -1.544 173.981 175.510 0.025 0.000 1.136 82 N CA -1.609 51.456 53.050 0.025 0.000 0.961 82 N CB 1.458 39.953 38.487 0.013 0.000 1.067 82 N HN 0.288 nan 8.380 nan 0.000 0.468 83 P HA 0.069 nan 4.420 nan 0.000 0.223 83 P C 0.029 177.346 177.300 0.029 0.000 1.151 83 P CA 0.979 64.118 63.100 0.064 0.000 0.787 83 P CB 0.408 32.206 31.700 0.164 0.000 0.788 113 D N 2.897 123.322 120.400 0.043 0.000 2.401 113 D HA 0.137 4.779 4.640 0.003 0.000 0.254 113 D C 1.435 177.789 176.300 0.090 0.000 1.192 113 D CA 0.949 54.989 54.000 0.066 0.000 0.885 113 D CB 1.878 42.725 40.800 0.079 0.000 1.147 113 D HN 0.723 nan 8.370 nan 0.000 0.478 114 S N 2.383 118.133 115.700 0.083 0.000 2.515 114 S HA -0.108 4.364 4.470 0.003 0.000 0.231 114 S C 0.789 175.438 174.600 0.081 0.000 0.987 114 S CA 0.485 58.741 58.200 0.093 0.000 0.936 114 S CB 0.155 63.414 63.200 0.097 0.000 0.766 114 S HN 0.473 nan 8.310 nan 0.000 0.528 115 D N 2.166 122.608 120.400 0.070 0.000 2.336 115 D HA 0.144 4.786 4.640 0.003 0.000 0.228 115 D C 0.706 177.034 176.300 0.048 0.000 1.120 115 D CA 0.439 54.471 54.000 0.053 0.000 0.839 115 D CB 0.600 41.427 40.800 0.045 0.000 0.932 115 D HN 0.691 nan 8.370 nan 0.000 0.509 116 T N -3.036 111.556 114.554 0.064 0.000 2.927 116 T HA 0.358 4.710 4.350 0.003 0.000 0.286 116 T C 1.276 175.965 174.700 -0.018 0.000 1.040 116 T CA -0.756 61.367 62.100 0.039 0.000 1.010 116 T CB 1.651 70.592 68.868 0.122 0.000 1.177 116 T HN -0.122 nan 8.240 nan 0.000 0.546 117 I N -0.600 119.866 120.570 -0.173 0.000 2.567 117 I HA 0.019 4.191 4.170 0.003 0.000 0.257 117 I C 1.275 177.231 176.117 -0.269 0.000 1.184 117 I CA 0.942 62.071 61.300 -0.285 0.000 1.451 117 I CB -0.029 37.681 38.000 -0.484 0.000 1.089 117 I HN 0.724 nan 8.210 nan 0.000 0.441 118 W N 0.627 121.942 121.300 0.025 0.000 2.595 118 W HA -0.094 4.569 4.660 0.004 0.000 0.257 118 W C 2.320 178.869 176.519 0.049 0.000 1.267 118 W CA 0.494 57.853 57.345 0.023 0.000 1.300 118 W CB -0.652 28.808 29.460 0.000 0.000 1.120 118 W HN 0.215 nan 8.180 nan 0.000 0.618 119 N N 1.235 120.066 118.700 0.218 0.000 2.104 119 N HA -0.214 4.528 4.740 0.003 0.000 0.190 119 N C 1.385 176.992 175.510 0.162 0.000 1.024 119 N CA 1.579 54.739 53.050 0.184 0.000 0.853 119 N CB 0.033 38.599 38.487 0.132 0.000 1.008 119 N HN 0.098 nan 8.380 nan 0.000 0.424 120 E N 0.110 120.377 120.200 0.111 0.000 2.152 120 E HA -0.030 4.322 4.350 0.003 0.000 0.192 120 E C 2.021 178.642 176.600 0.035 0.000 0.983 120 E CA 0.290 56.750 56.400 0.100 0.000 0.818 120 E CB 0.017 29.784 29.700 0.112 0.000 0.758 120 E HN 0.173 nan 8.360 nan 0.000 0.467 121 V N 0.289 120.252 119.914 0.082 0.000 2.343 121 V HA -0.260 3.862 4.120 0.003 0.000 0.247 121 V C 2.203 178.353 176.094 0.094 0.000 1.051 121 V CA 2.137 64.499 62.300 0.104 0.000 1.036 121 V CB -0.608 31.385 31.823 0.283 0.000 0.654 121 V HN 0.363 nan 8.190 nan 0.000 0.451 122 H N 0.748 119.848 119.070 0.050 0.000 2.357 122 H HA -0.107 4.451 4.556 0.004 0.000 0.301 122 H C 2.413 177.716 175.328 -0.042 0.000 1.082 122 H CA 1.878 57.934 56.048 0.014 0.000 1.342 122 H CB -0.303 29.480 29.762 0.035 0.000 1.389 122 H HN 0.330 nan 8.280 nan 0.000 0.511 123 S N 0.057 115.638 115.700 -0.199 0.000 2.374 123 S HA -0.205 4.267 4.470 0.003 0.000 0.227 123 S C 2.380 176.721 174.600 -0.431 0.000 1.037 123 S CA 1.073 59.115 58.200 -0.264 0.000 1.024 123 S CB -0.647 62.529 63.200 -0.041 0.000 0.861 123 S HN 0.691 nan 8.310 nan 0.000 0.456 124 A N 1.289 123.714 122.820 -0.659 0.000 1.930 124 A HA 0.111 4.433 4.320 0.003 0.000 0.217 124 A C 2.306 179.746 177.584 -0.239 0.000 1.175 124 A CA 1.647 53.192 52.037 -0.820 0.000 0.627 124 A CB -1.293 17.289 19.000 -0.696 0.000 0.815 124 A HN 0.520 nan 8.150 nan 0.000 0.443 125 G N -0.364 108.343 108.800 -0.155 0.000 2.421 125 G HA2 0.010 3.972 3.960 0.003 0.000 0.216 125 G HA3 0.010 3.972 3.960 0.003 0.000 0.216 125 G C 1.776 176.623 174.900 -0.088 0.000 1.171 125 G CA 1.392 46.459 45.100 -0.055 0.000 0.775 125 G HN 0.793 nan 8.290 nan 0.000 0.543 126 A N 1.185 123.871 122.820 -0.225 0.000 1.948 126 A HA 0.151 4.473 4.320 0.003 0.000 0.220 126 A C 2.792 180.340 177.584 -0.061 0.000 1.177 126 A CA 2.446 54.366 52.037 -0.196 0.000 0.636 126 A CB -0.755 18.058 19.000 -0.312 0.000 0.815 126 A HN 0.833 nan 8.150 nan 0.000 0.449 127 A N -0.328 122.482 122.820 -0.015 0.000 1.898 127 A HA -0.146 4.176 4.320 0.003 0.000 0.216 127 A C 2.224 179.960 177.584 0.255 0.000 1.181 127 A CA 1.729 53.853 52.037 0.145 0.000 0.620 127 A CB -0.485 18.613 19.000 0.164 0.000 0.819 127 A HN 0.592 nan 8.150 nan 0.000 0.442 128 R N -0.772 119.867 120.500 0.231 0.000 2.096 128 R HA -0.136 4.206 4.340 0.003 0.000 0.235 128 R C 1.970 178.270 176.300 -0.001 0.000 1.127 128 R CA 1.759 57.895 56.100 0.060 0.000 0.968 128 R CB -0.376 29.928 30.300 0.007 0.000 0.861 128 R HN 0.428 nan 8.270 nan 0.000 0.440 129 L N 0.492 121.714 121.223 -0.001 0.000 2.109 129 L HA 0.093 4.435 4.340 0.003 0.000 0.207 129 L C 2.214 179.073 176.870 -0.017 0.000 1.086 129 L CA 1.972 56.796 54.840 -0.027 0.000 0.760 129 L CB -0.657 41.373 42.059 -0.048 0.000 0.910 129 L HN 0.234 nan 8.230 nan 0.000 0.437 130 A N -0.966 121.858 122.820 0.006 0.000 1.933 130 A HA -0.145 4.177 4.320 0.003 0.000 0.218 130 A C 2.233 179.838 177.584 0.035 0.000 1.175 130 A CA 1.979 54.027 52.037 0.019 0.000 0.628 130 A CB -1.054 17.973 19.000 0.044 0.000 0.814 130 A HN 0.313 nan 8.150 nan 0.000 0.444 131 V N -0.336 119.610 119.914 0.053 0.000 2.427 131 V HA -0.140 3.982 4.120 0.003 0.000 0.248 131 V C 2.725 178.829 176.094 0.018 0.000 1.051 131 V CA 1.879 64.209 62.300 0.051 0.000 1.048 131 V CB -1.247 30.604 31.823 0.045 0.000 0.666 131 V HN 0.609 nan 8.190 nan 0.000 0.456 132 G N -1.521 107.274 108.800 -0.009 0.000 2.430 132 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 132 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 132 G C 1.682 176.576 174.900 -0.009 0.000 1.146 132 G CA 1.039 46.124 45.100 -0.024 0.000 0.793 132 G HN 0.520 nan 8.290 nan 0.000 0.537 133 C N -0.001 119.297 119.300 -0.004 0.000 2.429 133 C HA -0.009 4.453 4.460 0.003 0.000 0.277 133 C C 3.025 178.036 174.990 0.034 0.000 1.262 133 C CA 0.736 59.759 59.018 0.008 0.000 1.733 133 C CB -0.817 26.920 27.740 -0.006 0.000 2.010 133 C HN 0.286 nan 8.230 nan 0.000 0.483 134 V N 0.293 120.229 119.914 0.036 0.000 2.323 134 V HA -0.157 3.965 4.120 0.003 0.000 0.244 134 V C 2.436 178.580 176.094 0.084 0.000 1.041 134 V CA 1.815 64.144 62.300 0.049 0.000 1.025 134 V CB -0.676 31.170 31.823 0.039 0.000 0.656 134 V HN 0.431 nan 8.190 nan 0.000 0.451 135 V N -0.119 119.845 119.914 0.083 0.000 2.282 135 V HA -0.262 3.860 4.120 0.003 0.000 0.249 135 V C 2.644 178.829 176.094 0.152 0.000 1.057 135 V CA 2.039 64.413 62.300 0.125 0.000 1.032 135 V CB -0.599 31.236 31.823 0.020 0.000 0.645 135 V HN 0.562 nan 8.190 nan 0.000 0.447 136 E N -0.489 119.753 120.200 0.070 0.000 2.077 136 E HA -0.199 4.153 4.350 0.003 0.000 0.193 136 E C 2.100 178.780 176.600 0.133 0.000 0.989 136 E CA 1.149 57.594 56.400 0.075 0.000 0.800 136 E CB -0.324 29.397 29.700 0.035 0.000 0.746 136 E HN 0.456 nan 8.360 nan 0.000 0.452 137 L N 0.547 121.841 121.223 0.118 0.000 2.072 137 L HA -0.105 4.237 4.340 0.003 0.000 0.205 137 L C 2.314 179.259 176.870 0.125 0.000 1.079 137 L CA 1.139 56.048 54.840 0.114 0.000 0.752 137 L CB -0.506 41.611 42.059 0.096 0.000 0.906 137 L HN -0.121 nan 8.230 nan 0.000 0.436 138 V N -0.597 119.403 119.914 0.144 0.000 2.287 138 V HA -0.310 3.812 4.120 0.003 0.000 0.248 138 V C 2.352 178.510 176.094 0.107 0.000 1.053 138 V CA 2.102 64.472 62.300 0.116 0.000 1.027 138 V CB -0.743 31.160 31.823 0.133 0.000 0.646 138 V HN 0.338 nan 8.190 nan 0.000 0.447 139 F N 0.382 120.352 119.950 0.034 0.000 2.186 139 F HA -0.082 4.447 4.527 0.002 0.000 0.299 139 F C 2.370 178.197 175.800 0.045 0.000 1.090 139 F CA 1.405 59.427 58.000 0.037 0.000 1.307 139 F CB -0.387 38.632 39.000 0.032 0.000 1.019 139 F HN 0.047 nan 8.300 nan 0.000 0.489 140 K N -0.296 120.229 120.400 0.209 0.000 2.097 140 K HA -0.105 4.217 4.320 0.003 0.000 0.206 140 K C 2.059 178.723 176.600 0.107 0.000 1.049 140 K CA 1.332 57.705 56.287 0.144 0.000 0.933 140 K CB -0.510 32.064 32.500 0.125 0.000 0.717 140 K HN 0.138 nan 8.250 nan 0.000 0.442 141 V N 1.168 121.129 119.914 0.079 0.000 2.379 141 V HA -0.164 3.958 4.120 0.003 0.000 0.245 141 V C 2.278 178.398 176.094 0.044 0.000 1.044 141 V CA 1.856 64.187 62.300 0.052 0.000 1.036 141 V CB -0.400 31.440 31.823 0.029 0.000 0.664 141 V HN 0.306 nan 8.190 nan 0.000 0.453 142 A N 0.575 123.390 122.820 -0.008 0.000 2.015 142 A HA -0.160 4.162 4.320 0.003 0.000 0.219 142 A C 2.318 179.883 177.584 -0.031 0.000 1.163 142 A CA 2.048 54.046 52.037 -0.066 0.000 0.646 142 A CB -0.663 18.203 19.000 -0.223 0.000 0.806 142 A HN 0.625 nan 8.150 nan 0.000 0.448 143 T N -4.948 109.617 114.554 0.018 0.000 3.081 143 T HA 0.404 4.756 4.350 0.003 0.000 0.250 143 T C 1.404 176.154 174.700 0.083 0.000 1.100 143 T CA 1.081 63.211 62.100 0.049 0.000 1.038 143 T CB 0.231 69.150 68.868 0.084 0.000 0.962 143 T HN 1.593 nan 8.240 nan 0.000 0.516 144 G N 1.360 110.238 108.800 0.130 0.000 2.175 144 G HA2 -0.309 3.653 3.960 0.003 0.000 0.244 144 G HA3 -0.309 3.653 3.960 0.003 0.000 0.244 144 G C 0.576 175.660 174.900 0.306 0.000 0.982 144 G CA 0.528 45.766 45.100 0.229 0.000 0.641 144 G HN 0.573 nan 8.290 nan 0.000 0.527 145 E N -0.547 119.778 120.200 0.209 0.000 2.077 145 E HA 0.097 4.449 4.350 0.003 0.000 0.193 145 E C 1.141 177.885 176.600 0.241 0.000 0.989 145 E CA 0.823 57.345 56.400 0.202 0.000 0.800 145 E CB -0.020 29.763 29.700 0.139 0.000 0.746 145 E HN 0.621 nan 8.360 nan 0.000 0.452 146 L N -0.365 120.950 121.223 0.153 0.000 2.301 146 L HA 0.299 4.641 4.340 0.003 0.000 0.264 146 L C 0.956 177.686 176.870 -0.233 0.000 1.016 146 L CA -0.742 54.079 54.840 -0.031 0.000 0.821 146 L CB 1.526 43.576 42.059 -0.015 0.000 1.346 146 L HN -0.175 nan 8.230 nan 0.000 0.429 147 K N 0.597 120.587 120.400 -0.683 0.000 2.021 147 K HA -0.018 4.304 4.320 0.003 0.000 0.205 147 K C 0.045 176.514 176.600 -0.219 0.000 1.047 147 K CA 1.238 57.096 56.287 -0.715 0.000 0.943 147 K CB 0.281 32.244 32.500 -0.894 0.000 0.725 147 K HN 0.832 nan 8.250 nan 0.000 0.439 148 N N -2.167 116.443 118.700 -0.149 0.000 3.039 148 N HA 0.431 5.173 4.740 0.003 0.000 0.257 148 N C -1.040 174.481 175.510 0.018 0.000 1.497 148 N CA -0.670 52.362 53.050 -0.031 0.000 0.861 148 N CB 1.332 39.818 38.487 -0.000 0.000 1.479 148 N HN 0.058 nan 8.380 nan 0.000 0.547 149 G N -1.759 107.085 108.800 0.073 0.000 2.673 149 G HA2 0.566 4.527 3.960 0.003 0.000 0.292 149 G HA3 0.566 4.527 3.960 0.003 0.000 0.292 149 G C -2.307 172.714 174.900 0.202 0.000 1.450 149 G CA -0.797 44.380 45.100 0.128 0.000 0.837 149 G HN 0.497 nan 8.290 nan 0.000 0.505 150 F N 1.419 121.429 119.950 0.101 0.000 2.507 150 F HA 0.684 5.213 4.527 0.004 0.000 0.328 150 F C 0.176 176.066 175.800 0.150 0.000 1.136 150 F CA -0.732 57.344 58.000 0.128 0.000 0.930 150 F CB 2.035 41.125 39.000 0.150 0.000 1.166 150 F HN 0.707 nan 8.300 nan 0.000 0.436 151 A N 5.759 128.522 122.820 -0.095 0.000 2.253 151 A HA 0.595 4.917 4.320 0.003 0.000 0.316 151 A C -1.095 176.547 177.584 0.096 0.000 1.327 151 A CA -0.560 51.503 52.037 0.044 0.000 0.917 151 A CB 0.435 19.416 19.000 -0.030 0.000 1.162 151 A HN 0.554 nan 8.150 nan 0.000 0.535 152 V N 4.901 125.016 119.914 0.334 0.000 2.267 152 V HA 0.365 4.487 4.120 0.003 0.000 0.254 152 V C 0.222 176.475 176.094 0.266 0.000 1.144 152 V CA -0.080 62.464 62.300 0.407 0.000 0.992 152 V CB -0.422 31.734 31.823 0.555 0.000 1.199 152 V HN 0.799 nan 8.190 nan 0.000 0.493 153 V N 2.891 122.897 119.914 0.154 0.000 3.040 153 V HA 1.065 5.187 4.120 0.003 0.000 0.312 153 V C -0.692 175.445 176.094 0.071 0.000 1.115 153 V CA -1.146 61.200 62.300 0.076 0.000 0.998 153 V CB 2.496 34.340 31.823 0.034 0.000 1.042 153 V HN 0.899 nan 8.190 nan 0.000 0.433 154 R N 1.921 122.447 120.500 0.044 0.000 2.692 154 R HA 0.775 5.117 4.340 0.003 0.000 0.269 154 R C -3.337 172.980 176.300 0.029 0.000 1.030 154 R CA -1.145 54.984 56.100 0.048 0.000 0.882 154 R CB 1.281 31.615 30.300 0.057 0.000 1.250 154 R HN 0.562 nan 8.270 nan 0.000 0.465 155 P HA 0.245 nan 4.420 nan 0.000 0.274 155 P C -2.314 175.049 177.300 0.105 0.000 1.260 155 P CA -1.092 62.067 63.100 0.097 0.000 0.793 155 P CB -0.130 31.671 31.700 0.168 0.000 1.048 156 P HA 0.109 nan 4.420 nan 0.000 0.274 156 P C 0.511 177.891 177.300 0.133 0.000 1.260 156 P CA 0.145 63.303 63.100 0.097 0.000 0.793 156 P CB 0.270 32.037 31.700 0.112 0.000 1.048 157 G N -1.404 107.466 108.800 0.116 0.000 2.801 157 G HA2 -0.028 3.934 3.960 0.003 0.000 0.213 157 G HA3 -0.028 3.934 3.960 0.003 0.000 0.213 157 G C 1.027 176.019 174.900 0.153 0.000 1.052 157 G CA 0.242 45.428 45.100 0.143 0.000 0.868 157 G HN 0.744 nan 8.290 nan 0.000 0.589 158 H N -1.738 117.276 119.070 -0.092 0.000 2.546 158 H HA 0.171 4.730 4.556 0.004 0.000 0.277 158 H C 1.761 176.950 175.328 -0.233 0.000 1.004 158 H CA 0.655 56.601 56.048 -0.170 0.000 1.231 158 H CB -0.042 29.605 29.762 -0.193 0.000 1.382 158 H HN 0.275 nan 8.280 nan 0.000 0.580 159 H N 0.960 119.977 119.070 -0.088 0.000 2.544 159 H HA 0.340 4.898 4.556 0.002 0.000 0.269 159 H C 0.861 176.103 175.328 -0.143 0.000 0.970 159 H CA 0.472 56.399 56.048 -0.203 0.000 1.219 159 H CB 0.047 29.730 29.762 -0.131 0.000 1.421 159 H HN 0.494 nan 8.280 nan 0.000 0.555 160 A N 2.003 124.839 122.820 0.028 0.000 2.491 160 A HA 0.133 4.455 4.320 0.003 0.000 0.261 160 A C 0.451 178.041 177.584 0.011 0.000 1.101 160 A CA -0.067 51.971 52.037 0.001 0.000 0.772 160 A CB 0.261 19.295 19.000 0.057 0.000 1.043 160 A HN 0.324 nan 8.150 nan 0.000 0.501 161 E N 0.989 121.149 120.200 -0.067 0.000 2.302 161 E HA 0.141 4.493 4.350 0.003 0.000 0.255 161 E C 0.813 177.359 176.600 -0.090 0.000 1.099 161 E CA -0.547 55.789 56.400 -0.106 0.000 0.929 161 E CB 0.755 30.378 29.700 -0.128 0.000 1.203 161 E HN 0.852 nan 8.360 nan 0.000 0.459 162 E N 0.343 120.462 120.200 -0.134 0.000 2.065 162 E HA -0.226 4.126 4.350 0.003 0.000 0.201 162 E C 0.638 177.197 176.600 -0.069 0.000 1.016 162 E CA 1.957 58.288 56.400 -0.115 0.000 0.818 162 E CB 0.092 29.727 29.700 -0.110 0.000 0.749 162 E HN 0.396 nan 8.360 nan 0.000 0.453 163 S N -0.922 114.707 115.700 -0.117 0.000 2.902 163 S HA 0.248 4.720 4.470 0.003 0.000 0.250 163 S C -0.658 173.896 174.600 -0.077 0.000 1.046 163 S CA -0.709 57.431 58.200 -0.099 0.000 1.069 163 S CB 1.145 64.374 63.200 0.048 0.000 0.967 163 S HN 0.025 nan 8.310 nan 0.000 0.530 164 T N 4.359 118.793 114.554 -0.201 0.000 2.965 164 T HA 0.520 4.872 4.350 0.003 0.000 0.306 164 T C -3.224 171.357 174.700 -0.198 0.000 0.991 164 T CA -1.167 60.860 62.100 -0.121 0.000 1.001 164 T CB 2.211 71.017 68.868 -0.102 0.000 0.984 164 T HN 0.093 nan 8.240 nan 0.000 0.446 165 P HA 0.610 nan 4.420 nan 0.000 0.284 165 P C -0.805 176.295 177.300 -0.333 0.000 1.253 165 P CA -0.700 62.180 63.100 -0.368 0.000 0.800 165 P CB 0.847 32.128 31.700 -0.698 0.000 0.961 166 M N -1.901 117.513 119.600 -0.311 0.000 2.790 166 M HA 0.603 5.084 4.480 0.003 0.000 0.272 166 M C 0.077 176.263 176.300 -0.189 0.000 1.168 166 M CA -0.559 54.592 55.300 -0.249 0.000 0.829 166 M CB 1.123 33.619 32.600 -0.172 0.000 1.675 166 M HN 0.408 nan 8.290 nan 0.000 0.505 167 G N 0.965 109.617 108.800 -0.246 0.000 2.395 167 G HA2 -0.227 3.735 3.960 0.003 0.000 0.300 167 G HA3 -0.227 3.735 3.960 0.003 0.000 0.300 167 G C 0.020 174.859 174.900 -0.102 0.000 0.998 167 G CA 0.861 45.800 45.100 -0.268 0.000 1.046 167 G HN 1.413 nan 8.290 nan 0.000 0.513 168 F N -4.399 115.480 119.950 -0.118 0.000 2.794 168 F HA -0.291 4.239 4.527 0.004 0.000 0.335 168 F C 1.386 177.120 175.800 -0.109 0.000 0.653 168 F CA 0.519 58.459 58.000 -0.100 0.000 1.266 168 F CB -2.053 36.941 39.000 -0.010 0.000 1.666 168 F HN 0.523 nan 8.300 nan 0.000 0.314 169 C N 0.238 119.503 119.300 -0.059 0.000 2.329 169 C HA 0.518 4.980 4.460 0.003 0.000 0.329 169 C C 1.381 176.148 174.990 -0.372 0.000 1.275 169 C CA -0.397 58.588 59.018 -0.056 0.000 1.726 169 C CB 0.378 28.163 27.740 0.074 0.000 2.291 169 C HN 0.354 nan 8.230 nan 0.000 0.514 170 Y N 0.016 120.153 120.300 -0.272 0.000 2.422 170 Y HA 0.381 4.933 4.550 0.004 0.000 0.291 170 Y C 0.496 175.910 175.900 -0.809 0.000 1.144 170 Y CA 0.533 58.230 58.100 -0.672 0.000 1.208 170 Y CB 0.234 38.160 38.460 -0.890 0.000 1.195 170 Y HN 0.535 nan 8.280 nan 0.000 0.535 171 F N -0.123 119.878 119.950 0.084 0.000 2.556 171 F HA 0.286 4.815 4.527 0.002 0.000 0.314 171 F C -0.229 175.692 175.800 0.200 0.000 1.106 171 F CA -1.177 56.841 58.000 0.030 0.000 0.911 171 F CB 1.232 40.256 39.000 0.040 0.000 1.190 171 F HN -0.231 nan 8.300 nan 0.000 0.448 172 N N 1.470 120.510 118.700 0.567 0.000 2.605 172 N HA 0.072 4.814 4.740 0.003 0.000 0.258 172 N C 0.545 176.193 175.510 0.230 0.000 1.156 172 N CA -0.145 53.079 53.050 0.291 0.000 1.008 172 N CB 0.555 39.139 38.487 0.162 0.000 1.354 172 N HN 0.614 nan 8.380 nan 0.000 0.509 173 S N 1.258 117.073 115.700 0.191 0.000 2.365 173 S HA -0.165 4.307 4.470 0.003 0.000 0.225 173 S C 1.901 176.565 174.600 0.107 0.000 1.039 173 S CA 0.980 59.263 58.200 0.138 0.000 1.033 173 S CB -0.044 63.215 63.200 0.099 0.000 0.887 173 S HN 0.402 nan 8.310 nan 0.000 0.447 174 V N 1.982 121.947 119.914 0.086 0.000 2.358 174 V HA -0.171 3.951 4.120 0.003 0.000 0.246 174 V C 2.680 178.855 176.094 0.135 0.000 1.047 174 V CA 1.630 63.974 62.300 0.075 0.000 1.035 174 V CB -1.265 30.577 31.823 0.033 0.000 0.658 174 V HN 0.557 nan 8.190 nan 0.000 0.452 175 A N -0.250 122.670 122.820 0.166 0.000 1.902 175 A HA -0.150 4.172 4.320 0.003 0.000 0.217 175 A C 2.390 180.101 177.584 0.210 0.000 1.181 175 A CA 1.990 54.185 52.037 0.264 0.000 0.623 175 A CB -0.656 18.398 19.000 0.090 0.000 0.818 175 A HN 0.331 nan 8.150 nan 0.000 0.443 176 V N -0.081 119.910 119.914 0.128 0.000 2.343 176 V HA -0.260 3.862 4.120 0.003 0.000 0.247 176 V C 3.062 179.246 176.094 0.151 0.000 1.051 176 V CA 1.888 64.254 62.300 0.110 0.000 1.036 176 V CB -1.270 30.612 31.823 0.099 0.000 0.654 176 V HN 0.626 nan 8.190 nan 0.000 0.451 177 A N 0.167 123.082 122.820 0.159 0.000 1.883 177 A HA -0.213 4.109 4.320 0.003 0.000 0.217 177 A C 2.455 180.154 177.584 0.191 0.000 1.186 177 A CA 2.445 54.596 52.037 0.190 0.000 0.624 177 A CB -0.942 18.144 19.000 0.144 0.000 0.822 177 A HN 0.595 nan 8.150 nan 0.000 0.444 178 A N -0.530 122.394 122.820 0.173 0.000 1.908 178 A HA -0.172 4.150 4.320 0.003 0.000 0.218 178 A C 2.110 179.823 177.584 0.214 0.000 1.181 178 A CA 1.865 53.986 52.037 0.141 0.000 0.627 178 A CB -0.389 18.652 19.000 0.068 0.000 0.818 178 A HN 0.401 nan 8.150 nan 0.000 0.445 179 K N -0.254 120.321 120.400 0.292 0.000 2.097 179 K HA -0.036 4.286 4.320 0.003 0.000 0.206 179 K C 1.897 178.602 176.600 0.173 0.000 1.049 179 K CA 1.144 57.564 56.287 0.221 0.000 0.933 179 K CB -0.575 32.000 32.500 0.125 0.000 0.717 179 K HN 0.561 nan 8.250 nan 0.000 0.442 180 L N 0.589 121.936 121.223 0.207 0.000 2.109 180 L HA -0.097 4.245 4.340 0.003 0.000 0.207 180 L C 2.441 179.534 176.870 0.373 0.000 1.086 180 L CA 0.578 55.588 54.840 0.283 0.000 0.760 180 L CB -0.402 41.841 42.059 0.308 0.000 0.910 180 L HN 0.076 nan 8.230 nan 0.000 0.437 181 L N -0.642 120.706 121.223 0.207 0.000 2.042 181 L HA -0.260 4.082 4.340 0.003 0.000 0.210 181 L C 2.732 179.607 176.870 0.009 0.000 1.076 181 L CA 1.408 56.208 54.840 -0.067 0.000 0.749 181 L CB -0.453 41.511 42.059 -0.159 0.000 0.893 181 L HN 0.353 nan 8.230 nan 0.000 0.432 182 Q N -0.541 119.297 119.800 0.063 0.000 2.020 182 Q HA -0.259 4.083 4.340 0.003 0.000 0.202 182 Q C 2.264 178.306 176.000 0.070 0.000 0.982 182 Q CA 1.700 57.541 55.803 0.062 0.000 0.838 182 Q CB -0.114 28.680 28.738 0.093 0.000 0.899 182 Q HN 0.571 nan 8.270 nan 0.000 0.423 183 Q N -0.298 119.560 119.800 0.097 0.000 2.187 183 Q HA -0.048 4.294 4.340 0.003 0.000 0.199 183 Q C 1.875 177.932 176.000 0.094 0.000 0.957 183 Q CA 0.841 56.694 55.803 0.084 0.000 0.857 183 Q CB 0.215 29.000 28.738 0.079 0.000 0.929 183 Q HN 0.216 nan 8.270 nan 0.000 0.453 184 R N -0.654 119.936 120.500 0.148 0.000 2.195 184 R HA 0.190 4.532 4.340 0.003 0.000 0.197 184 R C 1.467 177.858 176.300 0.150 0.000 0.990 184 R CA 0.358 56.562 56.100 0.173 0.000 1.048 184 R CB 0.530 30.999 30.300 0.282 0.000 0.997 184 R HN 0.133 nan 8.270 nan 0.000 0.502 185 L N 0.192 121.475 121.223 0.101 0.000 2.766 185 L HA 0.233 4.575 4.340 0.003 0.000 0.242 185 L C -0.044 176.826 176.870 0.000 0.000 1.136 185 L CA -0.084 54.770 54.840 0.023 0.000 0.933 185 L CB 0.687 42.693 42.059 -0.089 0.000 1.241 185 L HN 0.034 nan 8.230 nan 0.000 0.522 186 S N 0.253 115.962 115.700 0.015 0.000 3.581 186 S HA -0.132 4.340 4.470 0.003 0.000 0.354 186 S C 0.422 175.014 174.600 -0.013 0.000 1.059 186 S CA 0.085 58.289 58.200 0.006 0.000 1.060 186 S CB -1.835 61.369 63.200 0.007 0.000 0.908 186 S HN 0.168 nan 8.310 nan 0.000 0.475 187 V N 1.767 121.665 119.914 -0.027 0.000 2.529 187 V HA 0.066 4.188 4.120 0.003 0.000 0.292 187 V C 1.518 177.595 176.094 -0.028 0.000 1.028 187 V CA 0.557 62.833 62.300 -0.041 0.000 1.074 187 V CB 1.372 33.156 31.823 -0.065 0.000 0.958 187 V HN 0.583 nan 8.190 nan 0.000 0.481 188 S N 3.531 119.209 115.700 -0.038 0.000 2.395 188 S HA 0.057 4.529 4.470 0.003 0.000 0.225 188 S C 0.671 175.243 174.600 -0.048 0.000 1.027 188 S CA 0.973 59.146 58.200 -0.045 0.000 0.965 188 S CB 0.018 63.181 63.200 -0.062 0.000 0.812 188 S HN 0.725 nan 8.310 nan 0.000 0.482 189 K N 0.678 121.045 120.400 -0.055 0.000 2.541 189 K HA 0.524 4.846 4.320 0.003 0.000 0.250 189 K C -1.569 175.085 176.600 0.091 0.000 0.950 189 K CA -0.127 56.145 56.287 -0.024 0.000 0.805 189 K CB 1.975 34.257 32.500 -0.365 0.000 1.166 189 K HN 0.073 nan 8.250 nan 0.000 0.430 190 I N 3.884 124.574 120.570 0.199 0.000 2.436 190 I HA 0.274 4.446 4.170 0.003 0.000 0.289 190 I C -0.965 175.247 176.117 0.158 0.000 1.010 190 I CA -1.180 60.185 61.300 0.109 0.000 1.098 190 I CB 1.607 39.578 38.000 -0.048 0.000 1.266 190 I HN 0.320 nan 8.210 nan 0.000 0.434 191 L N 8.226 129.527 121.223 0.129 0.000 2.275 191 L HA 0.565 4.907 4.340 0.003 0.000 0.288 191 L C -0.775 176.058 176.870 -0.062 0.000 1.046 191 L CA 0.090 54.929 54.840 -0.002 0.000 0.805 191 L CB 0.829 42.915 42.059 0.044 0.000 1.193 191 L HN 0.409 nan 8.230 nan 0.000 0.426 192 I N 6.228 126.744 120.570 -0.089 0.000 2.354 192 I HA 0.337 4.509 4.170 0.003 0.000 0.286 192 I C -0.712 175.353 176.117 -0.087 0.000 1.007 192 I CA -0.752 60.523 61.300 -0.042 0.000 1.167 192 I CB 1.599 39.639 38.000 0.067 0.000 1.320 192 I HN 0.289 nan 8.210 nan 0.000 0.458 193 V N 5.252 125.087 119.914 -0.132 0.000 2.427 193 V HA 0.311 4.433 4.120 0.003 0.000 0.286 193 V C -0.258 175.730 176.094 -0.177 0.000 1.034 193 V CA -0.423 61.776 62.300 -0.167 0.000 0.893 193 V CB 1.809 33.564 31.823 -0.114 0.000 0.982 193 V HN 0.615 nan 8.190 nan 0.000 0.452 194 D N 4.555 124.900 120.400 -0.093 0.000 2.462 194 D HA 0.253 4.895 4.640 0.003 0.000 0.245 194 D C -0.172 176.260 176.300 0.220 0.000 1.122 194 D CA -0.590 53.418 54.000 0.013 0.000 0.864 194 D CB 1.346 42.255 40.800 0.182 0.000 1.098 194 D HN 0.626 nan 8.370 nan 0.000 0.541 195 W N 3.387 124.819 121.300 0.221 0.000 2.991 195 W HA 0.390 5.052 4.660 0.004 0.000 0.391 195 W C 0.074 176.796 176.519 0.339 0.000 1.054 195 W CA -0.981 56.585 57.345 0.368 0.000 1.856 195 W CB -0.775 28.989 29.460 0.506 0.000 1.132 195 W HN 0.106 nan 8.180 nan 0.000 0.601 196 D N 1.409 122.084 120.400 0.459 0.000 2.449 196 D HA -0.123 4.519 4.640 0.003 0.000 0.236 196 D C 1.256 177.831 176.300 0.459 0.000 1.149 196 D CA 0.428 54.639 54.000 0.352 0.000 0.878 196 D CB 2.281 43.185 40.800 0.173 0.000 1.198 196 D HN 0.030 nan 8.370 nan 0.000 0.446 197 V N 3.707 123.826 119.914 0.343 0.000 3.078 197 V HA -0.148 3.974 4.120 0.003 0.000 0.265 197 V C 0.150 176.383 176.094 0.231 0.000 1.122 197 V CA 1.380 63.815 62.300 0.226 0.000 1.141 197 V CB -0.596 31.201 31.823 -0.045 0.000 0.735 197 V HN 0.458 nan 8.190 nan 0.000 0.498 198 H N -0.784 118.638 119.070 0.588 0.000 2.479 198 H HA 0.384 4.941 4.556 0.003 0.000 0.335 198 H C 0.215 175.822 175.328 0.466 0.000 1.142 198 H CA -0.644 55.768 56.048 0.607 0.000 1.234 198 H CB 0.528 30.679 29.762 0.649 0.000 1.503 198 H HN 0.317 nan 8.280 nan 0.000 0.510 199 H N 1.524 120.740 119.070 0.244 0.000 2.928 199 H HA 0.018 4.575 4.556 0.002 0.000 0.338 199 H C 0.303 175.595 175.328 -0.060 0.000 1.047 199 H CA -0.074 55.879 56.048 -0.158 0.000 1.435 199 H CB 0.548 30.031 29.762 -0.465 0.000 1.428 199 H HN 0.941 nan 8.280 nan 0.000 0.590 200 G N 5.298 113.815 108.800 -0.472 0.000 3.064 200 G HA2 -0.101 3.861 3.960 0.003 0.000 0.286 200 G HA3 -0.101 3.861 3.960 0.003 0.000 0.286 200 G C 1.163 175.630 174.900 -0.721 0.000 0.834 200 G CA -0.413 44.386 45.100 -0.501 0.000 1.856 200 G HN 0.855 nan 8.290 nan 0.000 0.559 201 N N 1.742 120.056 118.700 -0.644 0.000 2.166 201 N HA -0.128 4.614 4.740 0.003 0.000 0.186 201 N C 2.061 177.391 175.510 -0.302 0.000 1.019 201 N CA 1.420 54.227 53.050 -0.406 0.000 0.856 201 N CB -0.379 38.006 38.487 -0.169 0.000 0.993 201 N HN 0.346 nan 8.380 nan 0.000 0.426 202 G N 0.503 109.142 108.800 -0.268 0.000 2.402 202 G HA2 -0.180 3.781 3.960 0.003 0.000 0.216 202 G HA3 -0.180 3.781 3.960 0.003 0.000 0.216 202 G C 1.492 176.239 174.900 -0.256 0.000 1.162 202 G CA 1.363 46.335 45.100 -0.213 0.000 0.777 202 G HN 0.417 nan 8.290 nan 0.000 0.539 203 T N 0.289 114.659 114.554 -0.308 0.000 2.857 203 T HA -0.097 4.255 4.350 0.003 0.000 0.266 203 T C 2.244 176.646 174.700 -0.497 0.000 1.048 203 T CA 1.409 63.308 62.100 -0.334 0.000 1.139 203 T CB -0.165 68.494 68.868 -0.347 0.000 0.874 203 T HN 0.441 nan 8.240 nan 0.000 0.455 204 Q N 0.988 120.368 119.800 -0.701 0.000 2.061 204 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 204 Q C 2.462 178.405 176.000 -0.095 0.000 0.984 204 Q CA 1.534 57.132 55.803 -0.342 0.000 0.846 204 Q CB -0.166 28.528 28.738 -0.073 0.000 0.902 204 Q HN 0.579 nan 8.270 nan 0.000 0.421 205 Q N -0.403 119.277 119.800 -0.199 0.000 2.061 205 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 205 Q C 1.972 177.872 176.000 -0.166 0.000 0.984 205 Q CA 1.613 57.307 55.803 -0.181 0.000 0.846 205 Q CB -0.294 28.321 28.738 -0.205 0.000 0.902 205 Q HN 0.527 nan 8.270 nan 0.000 0.421 206 A N -0.510 122.133 122.820 -0.295 0.000 2.024 206 A HA -0.139 4.183 4.320 0.003 0.000 0.220 206 A C 0.896 178.048 177.584 -0.720 0.000 1.164 206 A CA 1.220 52.917 52.037 -0.567 0.000 0.643 206 A CB -0.255 18.266 19.000 -0.798 0.000 0.806 206 A HN 0.479 nan 8.150 nan 0.000 0.451 207 F N -3.858 116.073 119.950 -0.033 0.000 2.775 207 F HA 0.267 4.796 4.527 0.005 0.000 0.313 207 F C 1.031 176.877 175.800 0.077 0.000 1.121 207 F CA -1.052 56.953 58.000 0.009 0.000 1.206 207 F CB -0.350 38.648 39.000 -0.004 0.000 1.052 207 F HN 0.276 nan 8.300 nan 0.000 0.524 208 Y N 0.897 121.234 120.300 0.060 0.000 2.333 208 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 208 Y C 2.271 178.211 175.900 0.066 0.000 1.144 208 Y CA 1.566 59.706 58.100 0.067 0.000 1.228 208 Y CB 0.348 38.822 38.460 0.022 0.000 0.985 208 Y HN 0.146 nan 8.280 nan 0.000 0.542 209 S N -1.728 114.015 115.700 0.072 0.000 2.593 209 S HA 0.090 4.562 4.470 0.003 0.000 0.236 209 S C -0.356 174.239 174.600 -0.009 0.000 0.991 209 S CA -0.437 57.758 58.200 -0.008 0.000 0.963 209 S CB 0.123 63.333 63.200 0.017 0.000 0.865 209 S HN 0.239 nan 8.310 nan 0.000 0.488 210 D N 3.041 123.464 120.400 0.038 0.000 2.412 210 D HA 0.371 5.013 4.640 0.003 0.000 0.224 210 D C -1.724 174.526 176.300 -0.085 0.000 1.093 210 D CA -2.280 51.733 54.000 0.023 0.000 0.850 210 D CB 2.020 42.919 40.800 0.165 0.000 1.046 210 D HN 0.063 nan 8.370 nan 0.000 0.507 211 P HA -0.044 nan 4.420 nan 0.000 0.241 211 P C 0.825 177.796 177.300 -0.547 0.000 1.191 211 P CA 0.341 62.969 63.100 -0.786 0.000 0.771 211 P CB 0.173 31.290 31.700 -0.972 0.000 0.929 212 S N -1.502 114.090 115.700 -0.179 0.000 2.562 212 S HA 0.099 4.571 4.470 0.003 0.000 0.221 212 S C 0.692 175.376 174.600 0.140 0.000 0.975 212 S CA -0.105 58.098 58.200 0.005 0.000 0.918 212 S CB -0.608 62.584 63.200 -0.012 0.000 0.772 212 S HN -0.084 nan 8.310 nan 0.000 0.531 213 V N 2.515 122.450 119.914 0.036 0.000 2.443 213 V HA 0.471 4.593 4.120 0.003 0.000 0.293 213 V C -0.761 175.262 176.094 -0.120 0.000 1.021 213 V CA -0.866 61.385 62.300 -0.083 0.000 0.848 213 V CB 1.495 33.049 31.823 -0.448 0.000 0.998 213 V HN 0.425 nan 8.190 nan 0.000 0.424 214 L N 6.300 127.324 121.223 -0.332 0.000 2.283 214 L HA 0.427 4.768 4.340 0.003 0.000 0.287 214 L C -0.786 175.973 176.870 -0.185 0.000 1.073 214 L CA 0.039 54.620 54.840 -0.432 0.000 0.822 214 L CB 0.273 41.652 42.059 -1.134 0.000 1.186 214 L HN 0.659 nan 8.230 nan 0.000 0.436 215 Y N 6.443 126.654 120.300 -0.149 0.000 2.335 215 Y HA 0.602 5.154 4.550 0.004 0.000 0.339 215 Y C -0.674 175.184 175.900 -0.070 0.000 0.987 215 Y CA -0.786 57.268 58.100 -0.078 0.000 1.140 215 Y CB 0.943 39.430 38.460 0.045 0.000 1.173 215 Y HN 0.568 nan 8.280 nan 0.000 0.486 216 M N 6.039 125.231 119.600 -0.680 0.000 2.134 216 M HA 0.260 4.742 4.480 0.003 0.000 0.310 216 M C -0.814 175.106 176.300 -0.633 0.000 0.966 216 M CA -0.543 54.408 55.300 -0.582 0.000 0.922 216 M CB 1.921 34.273 32.600 -0.414 0.000 1.537 216 M HN 0.540 nan 8.290 nan 0.000 0.424 217 S N 3.659 119.085 115.700 -0.456 0.000 2.449 217 S HA 0.726 5.198 4.470 0.003 0.000 0.310 217 S C -1.065 173.629 174.600 0.156 0.000 1.096 217 S CA -0.659 57.506 58.200 -0.058 0.000 1.095 217 S CB 0.651 63.992 63.200 0.236 0.000 1.007 217 S HN 0.575 nan 8.310 nan 0.000 0.474 218 L N 7.662 129.039 121.223 0.257 0.000 2.272 218 L HA 0.587 4.929 4.340 0.003 0.000 0.289 218 L C 0.268 177.442 176.870 0.508 0.000 1.032 218 L CA -0.187 54.807 54.840 0.256 0.000 0.810 218 L CB 0.985 43.205 42.059 0.268 0.000 1.205 218 L HN 0.726 nan 8.230 nan 0.000 0.422 219 H N 1.943 121.252 119.070 0.399 0.000 3.046 219 H HA 0.406 4.964 4.556 0.003 0.000 0.361 219 H C -0.966 174.672 175.328 0.516 0.000 1.235 219 H CA -1.193 55.138 56.048 0.472 0.000 1.146 219 H CB 1.212 31.243 29.762 0.449 0.000 1.859 219 H HN 0.498 nan 8.280 nan 0.000 0.548 220 R N 1.489 122.254 120.500 0.443 0.000 2.449 220 R HA 0.052 4.394 4.340 0.003 0.000 0.296 220 R C -0.605 175.946 176.300 0.419 0.000 1.047 220 R CA 0.253 56.469 56.100 0.194 0.000 1.018 220 R CB 0.118 30.026 30.300 -0.654 0.000 0.962 220 R HN 0.742 nan 8.270 nan 0.000 0.428 221 Y N 2.763 123.200 120.300 0.227 0.000 2.697 221 Y HA 0.082 4.633 4.550 0.002 0.000 0.268 221 Y C -0.046 175.981 175.900 0.211 0.000 1.092 221 Y CA 0.104 58.373 58.100 0.282 0.000 1.304 221 Y CB 0.896 39.460 38.460 0.174 0.000 1.446 221 Y HN 0.725 nan 8.280 nan 0.000 0.491 222 D N 2.675 123.125 120.400 0.083 0.000 2.689 222 D HA -0.208 4.434 4.640 0.003 0.000 0.237 222 D C -1.044 175.151 176.300 -0.174 0.000 1.148 222 D CA 1.619 55.614 54.000 -0.007 0.000 0.656 222 D CB -1.583 39.229 40.800 0.021 0.000 1.050 222 D HN 0.569 nan 8.370 nan 0.000 0.426 223 D N -0.940 119.290 120.400 -0.282 0.000 2.735 223 D HA -0.138 4.504 4.640 0.003 0.000 0.235 223 D C 1.347 177.346 176.300 -0.502 0.000 1.175 223 D CA 1.968 55.778 54.000 -0.317 0.000 0.683 223 D CB -1.327 39.456 40.800 -0.027 0.000 1.008 223 D HN 0.840 nan 8.370 nan 0.000 0.416 224 G N 0.390 108.505 108.800 -1.142 0.000 2.162 224 G HA2 -0.362 3.600 3.960 0.003 0.000 0.260 224 G HA3 -0.362 3.600 3.960 0.003 0.000 0.260 224 G C 0.611 175.387 174.900 -0.207 0.000 0.976 224 G CA 0.280 45.060 45.100 -0.532 0.000 0.655 224 G HN 0.478 nan 8.290 nan 0.000 0.533 225 N N -0.383 118.225 118.700 -0.154 0.000 2.321 225 N HA 0.373 5.115 4.740 0.003 0.000 0.242 225 N C -0.755 174.867 175.510 0.187 0.000 1.141 225 N CA 0.144 53.204 53.050 0.018 0.000 0.864 225 N CB 0.303 38.804 38.487 0.023 0.000 1.100 225 N HN 0.382 nan 8.380 nan 0.000 0.510 226 F N 0.304 120.258 119.950 0.006 0.000 2.591 226 F HA 0.360 4.889 4.527 0.003 0.000 0.309 226 F C -0.669 175.255 175.800 0.207 0.000 1.098 226 F CA -1.578 56.503 58.000 0.134 0.000 0.937 226 F CB 1.162 40.255 39.000 0.155 0.000 1.250 226 F HN -0.132 nan 8.300 nan 0.000 0.447 227 F N 7.793 127.488 119.950 -0.425 0.000 2.572 227 F HA 0.303 4.833 4.527 0.005 0.000 0.370 227 F C -1.534 174.257 175.800 -0.016 0.000 1.103 227 F CA -1.259 56.585 58.000 -0.260 0.000 1.286 227 F CB 0.894 39.644 39.000 -0.416 0.000 1.105 227 F HN 0.314 nan 8.300 nan 0.000 0.583 228 P HA 0.201 nan 4.420 nan 0.000 0.257 228 P C 0.646 177.709 177.300 -0.395 0.000 1.281 228 P CA 1.055 63.437 63.100 -1.198 0.000 0.826 228 P CB 0.470 31.401 31.700 -1.282 0.000 1.237 229 G N -0.064 108.674 108.800 -0.103 0.000 2.176 229 G HA2 -0.221 3.741 3.960 0.003 0.000 0.232 229 G HA3 -0.221 3.741 3.960 0.003 0.000 0.232 229 G C 0.328 175.298 174.900 0.117 0.000 0.986 229 G CA 0.263 45.369 45.100 0.010 0.000 0.643 229 G HN 0.605 nan 8.290 nan 0.000 0.522 230 S N -0.848 114.914 115.700 0.103 0.000 2.758 230 S HA 0.753 5.225 4.470 0.003 0.000 0.292 230 S C 1.135 175.620 174.600 -0.191 0.000 1.131 230 S CA 0.277 58.515 58.200 0.063 0.000 0.997 230 S CB 1.876 65.130 63.200 0.090 0.000 1.111 230 S HN 2.203 nan 8.310 nan 0.000 0.552 231 G N -0.624 107.846 108.800 -0.550 0.000 2.255 231 G HA2 0.231 4.193 3.960 0.003 0.000 0.239 231 G HA3 0.231 4.193 3.960 0.003 0.000 0.239 231 G C 0.170 174.716 174.900 -0.590 0.000 1.083 231 G CA -0.303 44.212 45.100 -0.976 0.000 0.826 231 G HN 1.376 nan 8.290 nan 0.000 0.493 232 A N 0.128 122.606 122.820 -0.569 0.000 2.425 232 A HA 0.700 5.021 4.320 0.003 0.000 0.242 232 A C -0.031 177.364 177.584 -0.316 0.000 1.077 232 A CA -0.259 51.376 52.037 -0.670 0.000 0.781 232 A CB 0.496 19.370 19.000 -0.210 0.000 1.020 232 A HN 0.142 nan 8.150 nan 0.000 0.494 233 P HA -0.179 nan 4.420 nan 0.000 0.218 233 P C 0.675 177.964 177.300 -0.018 0.000 1.148 233 P CA 1.699 64.737 63.100 -0.102 0.000 0.822 233 P CB -0.004 31.639 31.700 -0.096 0.000 0.784 234 D N -0.371 120.014 120.400 -0.025 0.000 2.348 234 D HA -0.137 4.505 4.640 0.003 0.000 0.216 234 D C 0.268 176.601 176.300 0.055 0.000 0.970 234 D CA 0.477 54.482 54.000 0.008 0.000 0.889 234 D CB -1.187 39.622 40.800 0.016 0.000 0.912 234 D HN 0.202 nan 8.370 nan 0.000 0.524 235 E N 0.315 120.566 120.200 0.084 0.000 1.985 235 E HA 0.155 4.507 4.350 0.003 0.000 0.268 235 E C 0.836 177.588 176.600 0.252 0.000 1.219 235 E CA -0.244 56.284 56.400 0.212 0.000 0.942 235 E CB 1.049 30.861 29.700 0.188 0.000 1.045 235 E HN 0.270 nan 8.360 nan 0.000 0.413 236 V N 0.504 120.505 119.914 0.146 0.000 3.528 236 V HA 0.505 4.626 4.120 0.003 0.000 0.294 236 V C 0.723 176.725 176.094 -0.153 0.000 1.404 236 V CA 0.327 62.651 62.300 0.041 0.000 1.065 236 V CB -0.129 31.638 31.823 -0.093 0.000 0.904 236 V HN 0.639 nan 8.190 nan 0.000 0.435 237 G N -0.461 108.062 108.800 -0.463 0.000 2.408 237 G HA2 0.282 4.244 3.960 0.003 0.000 0.682 237 G HA3 0.282 4.244 3.960 0.003 0.000 0.682 237 G C -0.589 173.889 174.900 -0.703 0.000 1.303 237 G CA -0.070 44.427 45.100 -1.006 0.000 0.966 237 G HN 0.884 nan 8.290 nan 0.000 0.560 238 T N -0.859 113.373 114.554 -0.536 0.000 2.900 238 T HA 0.784 5.136 4.350 0.003 0.000 0.303 238 T C 1.218 175.856 174.700 -0.103 0.000 1.142 238 T CA 1.743 63.735 62.100 -0.180 0.000 1.007 238 T CB 0.991 69.863 68.868 0.008 0.000 1.156 238 T HN 2.791 nan 8.240 nan 0.000 0.490 239 G N 4.814 113.585 108.800 -0.048 0.000 2.622 239 G HA2 -0.223 3.739 3.960 0.003 0.000 0.307 239 G HA3 -0.223 3.739 3.960 0.003 0.000 0.307 239 G C -1.600 173.275 174.900 -0.041 0.000 1.226 239 G CA 0.378 45.460 45.100 -0.031 0.000 0.997 239 G HN 0.722 nan 8.290 nan 0.000 0.551 240 P HA 0.116 nan 4.420 nan 0.000 0.223 240 P C 1.692 178.953 177.300 -0.065 0.000 1.151 240 P CA 2.000 65.070 63.100 -0.051 0.000 0.787 240 P CB -0.439 31.223 31.700 -0.064 0.000 0.788 241 G N -0.392 108.362 108.800 -0.076 0.000 2.920 241 G HA2 0.021 3.982 3.960 0.003 0.000 0.208 241 G HA3 0.021 3.982 3.960 0.003 0.000 0.208 241 G C 0.344 175.249 174.900 0.009 0.000 1.159 241 G CA -0.137 44.932 45.100 -0.052 0.000 0.784 241 G HN 0.140 nan 8.290 nan 0.000 0.535 242 V N 0.908 120.771 119.914 -0.086 0.000 2.584 242 V HA 0.358 4.480 4.120 0.003 0.000 0.303 242 V C 1.679 177.515 176.094 -0.430 0.000 1.035 242 V CA 1.782 63.924 62.300 -0.264 0.000 1.172 242 V CB 0.424 32.103 31.823 -0.240 0.000 0.896 242 V HN 0.757 nan 8.190 nan 0.000 0.486 243 G N 4.652 113.046 108.800 -0.677 0.000 2.195 243 G HA2 -0.285 3.677 3.960 0.003 0.000 0.246 243 G HA3 -0.285 3.677 3.960 0.003 0.000 0.246 243 G C 0.225 174.973 174.900 -0.253 0.000 0.984 243 G CA 0.314 44.951 45.100 -0.772 0.000 0.633 243 G HN 0.656 nan 8.290 nan 0.000 0.525 244 F N 1.541 121.472 119.950 -0.033 0.000 2.639 244 F HA 0.405 4.933 4.527 0.002 0.000 0.300 244 F C 0.982 176.806 175.800 0.040 0.000 1.109 244 F CA -0.339 57.705 58.000 0.073 0.000 1.335 244 F CB 0.572 39.574 39.000 0.003 0.000 1.014 244 F HN 0.145 nan 8.300 nan 0.000 0.537 245 N N 0.973 119.782 118.700 0.183 0.000 2.448 245 N HA 0.370 5.112 4.740 0.003 0.000 0.279 245 N C -1.735 173.890 175.510 0.191 0.000 1.025 245 N CA -0.003 53.180 53.050 0.221 0.000 0.898 245 N CB 2.052 40.699 38.487 0.267 0.000 1.303 245 N HN -0.190 nan 8.380 nan 0.000 0.495 246 V N 3.770 123.690 119.914 0.010 0.000 2.349 246 V HA 0.314 4.436 4.120 0.003 0.000 0.284 246 V C -0.288 175.753 176.094 -0.089 0.000 1.014 246 V CA -0.835 61.364 62.300 -0.168 0.000 0.826 246 V CB 0.899 32.408 31.823 -0.523 0.000 1.009 246 V HN 0.598 nan 8.190 nan 0.000 0.431 247 N N 4.427 123.149 118.700 0.036 0.000 2.558 247 N HA 0.303 5.045 4.740 0.003 0.000 0.233 247 N C 0.018 175.436 175.510 -0.154 0.000 1.038 247 N CA -0.618 52.454 53.050 0.038 0.000 0.934 247 N CB 0.831 39.364 38.487 0.077 0.000 1.175 247 N HN 0.600 nan 8.380 nan 0.000 0.512 248 M N 3.527 122.980 119.600 -0.244 0.000 3.254 248 M HA 0.232 4.714 4.480 0.003 0.000 0.257 248 M C -0.561 175.349 176.300 -0.651 0.000 1.490 248 M CA -0.752 54.295 55.300 -0.423 0.000 1.620 248 M CB -0.866 31.497 32.600 -0.395 0.000 1.157 248 M HN 0.361 nan 8.290 nan 0.000 0.541 249 A N 4.171 126.617 122.820 -0.624 0.000 2.269 249 A HA 0.542 4.864 4.320 0.003 0.000 0.302 249 A C -0.891 176.452 177.584 -0.403 0.000 1.266 249 A CA -0.471 51.184 52.037 -0.637 0.000 0.894 249 A CB -0.288 18.399 19.000 -0.521 0.000 1.147 249 A HN 0.664 nan 8.150 nan 0.000 0.537 250 F N 2.390 122.297 119.950 -0.072 0.000 2.420 250 F HA 0.426 4.956 4.527 0.004 0.000 0.352 250 F C 1.360 177.233 175.800 0.122 0.000 1.108 250 F CA 0.476 58.499 58.000 0.039 0.000 1.162 250 F CB 1.641 40.706 39.000 0.108 0.000 1.118 250 F HN 0.649 nan 8.300 nan 0.000 0.510 251 T N -0.904 113.805 114.554 0.257 0.000 2.926 251 T HA 0.739 5.091 4.350 0.003 0.000 0.289 251 T C 0.559 175.350 174.700 0.152 0.000 1.054 251 T CA -0.280 61.938 62.100 0.197 0.000 1.015 251 T CB 1.807 70.777 68.868 0.170 0.000 1.167 251 T HN 0.956 nan 8.240 nan 0.000 0.526 252 G N -0.875 107.990 108.800 0.109 0.000 2.231 252 G HA2 0.358 4.320 3.960 0.003 0.000 0.206 252 G HA3 0.358 4.320 3.960 0.003 0.000 0.206 252 G C 1.131 176.074 174.900 0.071 0.000 0.996 252 G CA 0.552 45.700 45.100 0.080 0.000 0.645 252 G HN 2.495 nan 8.290 nan 0.000 0.498 253 G N -0.424 108.429 108.800 0.087 0.000 2.499 253 G HA2 -0.032 3.929 3.960 0.003 0.000 0.232 253 G HA3 -0.032 3.929 3.960 0.003 0.000 0.232 253 G C 0.204 175.160 174.900 0.094 0.000 1.251 253 G CA -0.024 45.123 45.100 0.078 0.000 0.917 253 G HN 1.238 nan 8.290 nan 0.000 0.580 254 L N 0.956 122.226 121.223 0.078 0.000 3.096 254 L HA 0.455 4.797 4.340 0.003 0.000 0.247 254 L C -0.077 176.816 176.870 0.039 0.000 1.321 254 L CA 0.057 54.941 54.840 0.074 0.000 1.044 254 L CB 0.529 42.642 42.059 0.090 0.000 1.434 254 L HN 0.485 nan 8.230 nan 0.000 0.533 255 D N 1.591 122.007 120.400 0.025 0.000 2.513 255 D HA 0.273 4.915 4.640 0.003 0.000 0.295 255 D C -2.268 174.031 176.300 -0.000 0.000 1.202 255 D CA -1.286 52.722 54.000 0.014 0.000 0.849 255 D CB 1.331 42.145 40.800 0.022 0.000 1.116 255 D HN 0.051 nan 8.370 nan 0.000 0.502 256 P HA 0.505 nan 4.420 nan 0.000 0.284 256 P C -2.798 174.469 177.300 -0.055 0.000 1.287 256 P CA -1.779 61.305 63.100 -0.027 0.000 0.824 256 P CB 0.238 31.915 31.700 -0.039 0.000 1.180 257 P HA 0.100 nan 4.420 nan 0.000 0.267 257 P C 0.028 177.146 177.300 -0.303 0.000 1.200 257 P CA 0.313 63.357 63.100 -0.093 0.000 0.772 257 P CB 0.062 31.766 31.700 0.008 0.000 0.855 258 M N 1.727 120.883 119.600 -0.740 0.000 2.228 258 M HA 0.357 4.839 4.480 0.003 0.000 0.351 258 M C 1.007 176.979 176.300 -0.546 0.000 1.233 258 M CA 0.478 55.281 55.300 -0.828 0.000 1.129 258 M CB -0.180 31.527 32.600 -1.488 0.000 1.604 258 M HN 0.496 nan 8.290 nan 0.000 0.457 259 G N 1.619 110.209 108.800 -0.351 0.000 3.243 259 G HA2 0.401 4.363 3.960 0.003 0.000 0.248 259 G HA3 0.401 4.363 3.960 0.003 0.000 0.248 259 G C 0.037 174.782 174.900 -0.259 0.000 1.267 259 G CA -0.397 44.539 45.100 -0.273 0.000 0.906 259 G HN 0.527 nan 8.290 nan 0.000 0.592 260 D N 0.182 120.439 120.400 -0.239 0.000 2.104 260 D HA -0.119 4.523 4.640 0.003 0.000 0.194 260 D C 2.693 178.893 176.300 -0.168 0.000 0.994 260 D CA 1.784 55.637 54.000 -0.245 0.000 0.830 260 D CB -0.506 40.149 40.800 -0.243 0.000 0.959 260 D HN 0.370 nan 8.370 nan 0.000 0.452 261 A N 0.706 123.442 122.820 -0.139 0.000 1.940 261 A HA -0.225 4.097 4.320 0.003 0.000 0.219 261 A C 2.077 179.635 177.584 -0.043 0.000 1.176 261 A CA 1.755 53.733 52.037 -0.098 0.000 0.631 261 A CB -0.471 18.476 19.000 -0.088 0.000 0.814 261 A HN 0.112 nan 8.150 nan 0.000 0.446 262 E N -1.316 118.862 120.200 -0.036 0.000 2.107 262 E HA -0.092 4.260 4.350 0.003 0.000 0.191 262 E C 1.679 178.363 176.600 0.141 0.000 0.982 262 E CA 1.275 57.687 56.400 0.020 0.000 0.809 262 E CB -0.394 29.243 29.700 -0.106 0.000 0.756 262 E HN 0.818 nan 8.360 nan 0.000 0.459 263 Y N 0.068 120.311 120.300 -0.095 0.000 2.286 263 Y HA -0.041 4.511 4.550 0.003 0.000 0.293 263 Y C 1.932 177.865 175.900 0.055 0.000 1.124 263 Y CA 0.401 58.514 58.100 0.021 0.000 1.178 263 Y CB 0.085 38.462 38.460 -0.139 0.000 1.010 263 Y HN -0.022 nan 8.280 nan 0.000 0.536 264 L N -0.825 120.444 121.223 0.076 0.000 2.083 264 L HA -0.249 4.093 4.340 0.003 0.000 0.209 264 L C 2.675 179.615 176.870 0.117 0.000 1.083 264 L CA 1.110 55.967 54.840 0.028 0.000 0.752 264 L CB -0.726 41.259 42.059 -0.124 0.000 0.899 264 L HN 0.209 nan 8.230 nan 0.000 0.433 265 A N -0.047 122.824 122.820 0.085 0.000 1.930 265 A HA -0.109 4.213 4.320 0.003 0.000 0.217 265 A C 2.533 180.172 177.584 0.092 0.000 1.175 265 A CA 1.544 53.627 52.037 0.076 0.000 0.627 265 A CB -0.621 18.408 19.000 0.049 0.000 0.815 265 A HN 0.386 nan 8.150 nan 0.000 0.443 266 A N -1.339 121.557 122.820 0.126 0.000 1.933 266 A HA 0.005 4.326 4.320 0.003 0.000 0.218 266 A C 1.933 179.557 177.584 0.068 0.000 1.175 266 A CA 1.440 53.515 52.037 0.062 0.000 0.628 266 A CB -0.674 18.361 19.000 0.060 0.000 0.814 266 A HN 0.440 nan 8.150 nan 0.000 0.444 267 F N -0.233 119.717 119.950 0.000 0.000 2.146 267 F HA -0.068 4.461 4.527 0.004 0.000 0.298 267 F C 2.447 178.250 175.800 0.006 0.000 1.096 267 F CA 1.714 59.726 58.000 0.019 0.000 1.275 267 F CB -0.236 38.812 39.000 0.080 0.000 1.008 267 F HN 0.192 nan 8.300 nan 0.000 0.480 268 R N -0.179 120.434 120.500 0.187 0.000 2.075 268 R HA -0.141 4.201 4.340 0.003 0.000 0.232 268 R C 2.117 178.432 176.300 0.025 0.000 1.126 268 R CA 2.056 58.217 56.100 0.102 0.000 0.963 268 R CB -0.385 29.970 30.300 0.092 0.000 0.858 268 R HN 0.408 nan 8.270 nan 0.000 0.435 269 T N -3.447 111.105 114.554 -0.002 0.000 3.010 269 T HA 0.111 4.463 4.350 0.003 0.000 0.252 269 T C 1.660 176.301 174.700 -0.100 0.000 1.047 269 T CA 0.609 62.685 62.100 -0.041 0.000 1.140 269 T CB 0.327 69.174 68.868 -0.034 0.000 0.885 269 T HN 0.045 nan 8.240 nan 0.000 0.464 270 V N 0.507 120.331 119.914 -0.150 0.000 2.854 270 V HA 0.168 4.290 4.120 0.003 0.000 0.236 270 V C 2.715 178.605 176.094 -0.340 0.000 1.157 270 V CA 0.375 62.529 62.300 -0.243 0.000 1.187 270 V CB 0.106 31.771 31.823 -0.263 0.000 0.949 270 V HN 0.276 nan 8.190 nan 0.000 0.488 271 V N 0.084 119.765 119.914 -0.389 0.000 2.283 271 V HA -0.202 3.919 4.120 0.003 0.000 0.243 271 V C 2.519 178.364 176.094 -0.415 0.000 1.039 271 V CA 1.887 63.866 62.300 -0.535 0.000 1.016 271 V CB -0.564 30.666 31.823 -0.989 0.000 0.650 271 V HN 0.363 nan 8.190 nan 0.000 0.449 272 M N -0.713 118.714 119.600 -0.288 0.000 2.156 272 M HA 0.004 4.486 4.480 0.003 0.000 0.264 272 M C 0.068 176.292 176.300 -0.126 0.000 1.067 272 M CA 1.590 56.805 55.300 -0.141 0.000 1.131 272 M CB -2.461 30.135 32.600 -0.006 0.000 1.368 272 M HN 0.259 nan 8.290 nan 0.000 0.416 273 P HA -0.112 nan 4.420 nan 0.000 0.214 273 P C 1.826 179.011 177.300 -0.191 0.000 1.163 273 P CA 1.388 64.417 63.100 -0.118 0.000 0.889 273 P CB -0.146 31.488 31.700 -0.109 0.000 0.790 274 I N -0.823 119.521 120.570 -0.377 0.000 2.226 274 I HA -0.236 3.936 4.170 0.003 0.000 0.245 274 I C 2.353 178.156 176.117 -0.524 0.000 1.100 274 I CA 1.526 62.397 61.300 -0.716 0.000 1.374 274 I CB -0.860 36.465 38.000 -1.125 0.000 1.057 274 I HN -0.098 nan 8.210 nan 0.000 0.413 275 A N 0.112 122.726 122.820 -0.343 0.000 1.933 275 A HA -0.170 4.152 4.320 0.003 0.000 0.218 275 A C 2.481 180.074 177.584 0.016 0.000 1.175 275 A CA 2.097 54.047 52.037 -0.144 0.000 0.628 275 A CB -0.599 18.313 19.000 -0.147 0.000 0.814 275 A HN 0.393 nan 8.150 nan 0.000 0.444 276 S N -0.777 114.912 115.700 -0.017 0.000 2.371 276 S HA -0.137 4.335 4.470 0.003 0.000 0.224 276 S C 1.934 176.580 174.600 0.077 0.000 1.029 276 S CA 1.237 59.456 58.200 0.032 0.000 0.978 276 S CB -0.242 62.966 63.200 0.014 0.000 0.833 276 S HN 0.756 nan 8.310 nan 0.000 0.466 277 E N 0.301 120.559 120.200 0.096 0.000 2.077 277 E HA -0.176 4.176 4.350 0.003 0.000 0.193 277 E C 1.810 178.598 176.600 0.314 0.000 0.989 277 E CA 0.949 57.468 56.400 0.199 0.000 0.800 277 E CB -0.187 29.683 29.700 0.284 0.000 0.746 277 E HN 0.473 nan 8.360 nan 0.000 0.452 278 F N 1.136 121.206 119.950 0.201 0.000 2.134 278 F HA -0.027 4.502 4.527 0.003 0.000 0.299 278 F C 0.897 176.789 175.800 0.154 0.000 1.097 278 F CA 1.468 59.632 58.000 0.273 0.000 1.264 278 F CB -0.295 38.825 39.000 0.201 0.000 1.001 278 F HN 0.086 nan 8.300 nan 0.000 0.479 279 A N 0.367 123.237 122.820 0.083 0.000 2.237 279 A HA -0.157 4.165 4.320 0.003 0.000 0.281 279 A C -2.383 175.110 177.584 -0.153 0.000 1.414 279 A CA 0.343 52.360 52.037 -0.034 0.000 0.733 279 A CB -2.663 16.306 19.000 -0.051 0.000 1.168 279 A HN 0.341 nan 8.150 nan 0.000 0.347 280 P HA 0.299 nan 4.420 nan 0.000 0.274 280 P C 0.147 177.439 177.300 -0.013 0.000 1.237 280 P CA -0.116 62.991 63.100 0.012 0.000 0.793 280 P CB 0.759 32.599 31.700 0.233 0.000 0.977 281 D N -0.344 120.042 120.400 -0.023 0.000 2.240 281 D HA 0.071 4.713 4.640 0.003 0.000 0.206 281 D C 0.419 176.716 176.300 -0.004 0.000 0.963 281 D CA 1.069 55.056 54.000 -0.022 0.000 0.863 281 D CB 0.409 41.185 40.800 -0.040 0.000 0.973 281 D HN 0.121 nan 8.370 nan 0.000 0.501 282 V N 0.892 120.809 119.914 0.006 0.000 2.925 282 V HA 0.335 4.457 4.120 0.003 0.000 0.311 282 V C -0.352 175.752 176.094 0.017 0.000 1.104 282 V CA -0.915 61.386 62.300 0.001 0.000 0.954 282 V CB 3.082 34.885 31.823 -0.033 0.000 1.022 282 V HN -0.279 nan 8.190 nan 0.000 0.427 283 V N 4.772 124.693 119.914 0.011 0.000 2.448 283 V HA 0.557 4.679 4.120 0.003 0.000 0.295 283 V C -0.475 175.603 176.094 -0.027 0.000 1.025 283 V CA -0.455 61.846 62.300 0.003 0.000 0.859 283 V CB 1.606 33.441 31.823 0.020 0.000 0.988 283 V HN 0.623 nan 8.190 nan 0.000 0.431 284 L N 5.169 126.361 121.223 -0.052 0.000 2.341 284 L HA 0.711 5.053 4.340 0.003 0.000 0.278 284 L C -0.822 175.968 176.870 -0.134 0.000 1.005 284 L CA -0.865 53.929 54.840 -0.077 0.000 0.818 284 L CB 2.148 44.173 42.059 -0.057 0.000 1.259 284 L HN 0.349 nan 8.230 nan 0.000 0.418 285 V N 1.225 121.014 119.914 -0.208 0.000 2.409 285 V HA 0.242 4.364 4.120 0.003 0.000 0.291 285 V C 0.267 176.127 176.094 -0.390 0.000 1.020 285 V CA -0.510 61.563 62.300 -0.378 0.000 0.848 285 V CB 1.600 33.058 31.823 -0.609 0.000 0.990 285 V HN 0.766 nan 8.190 nan 0.000 0.430 286 S N 3.476 118.967 115.700 -0.348 0.000 2.700 286 S HA 0.102 4.574 4.470 0.003 0.000 0.321 286 S C 0.750 175.037 174.600 -0.521 0.000 1.161 286 S CA -0.286 57.709 58.200 -0.342 0.000 1.078 286 S CB -0.063 63.017 63.200 -0.201 0.000 1.302 286 S HN 0.934 nan 8.310 nan 0.000 0.540 287 S N 2.494 117.860 115.700 -0.557 0.000 3.170 287 S HA 0.483 4.955 4.470 0.003 0.000 0.257 287 S C 0.488 174.725 174.600 -0.605 0.000 1.284 287 S CA -0.927 56.921 58.200 -0.586 0.000 0.973 287 S CB 0.508 63.485 63.200 -0.372 0.000 1.330 287 S HN 0.583 nan 8.310 nan 0.000 0.493 288 G N 0.755 109.338 108.800 -0.361 0.000 2.400 288 G HA2 0.578 4.540 3.960 0.003 0.000 0.301 288 G HA3 0.578 4.540 3.960 0.003 0.000 0.301 288 G C -0.415 174.261 174.900 -0.374 0.000 1.154 288 G CA -0.946 43.959 45.100 -0.324 0.000 0.852 288 G HN 0.677 nan 8.290 nan 0.000 0.511 289 F N 0.098 120.012 119.950 -0.059 0.000 2.735 289 F HA 0.145 4.675 4.527 0.004 0.000 0.304 289 F C 1.196 176.809 175.800 -0.312 0.000 1.119 289 F CA -0.645 57.190 58.000 -0.275 0.000 1.280 289 F CB 0.998 39.832 39.000 -0.277 0.000 0.994 289 F HN 0.478 nan 8.300 nan 0.000 0.520 290 D N 0.245 120.525 120.400 -0.199 0.000 2.363 290 D HA -0.078 4.564 4.640 0.003 0.000 0.220 290 D C 1.850 177.972 176.300 -0.296 0.000 0.994 290 D CA 0.616 54.240 54.000 -0.625 0.000 0.890 290 D CB -0.260 40.424 40.800 -0.194 0.000 0.906 290 D HN 0.225 nan 8.370 nan 0.000 0.530 291 A N 0.440 123.265 122.820 0.009 0.000 2.119 291 A HA 0.145 4.467 4.320 0.003 0.000 0.216 291 A C 1.108 178.795 177.584 0.172 0.000 1.152 291 A CA -0.081 52.029 52.037 0.122 0.000 0.708 291 A CB -0.234 18.880 19.000 0.189 0.000 0.805 291 A HN 0.151 nan 8.150 nan 0.000 0.460 292 V N 1.389 121.439 119.914 0.228 0.000 2.740 292 V HA 0.009 4.131 4.120 0.003 0.000 0.303 292 V C 0.736 176.979 176.094 0.250 0.000 1.054 292 V CA -0.391 62.058 62.300 0.248 0.000 1.106 292 V CB 0.642 32.597 31.823 0.221 0.000 0.957 292 V HN 0.680 nan 8.190 nan 0.000 0.486 293 E N 2.952 123.217 120.200 0.108 0.000 2.568 293 E HA 0.183 4.535 4.350 0.003 0.000 0.262 293 E C 1.116 177.703 176.600 -0.021 0.000 0.961 293 E CA 0.958 57.388 56.400 0.049 0.000 0.945 293 E CB 0.054 29.755 29.700 0.001 0.000 0.924 293 E HN 1.058 nan 8.360 nan 0.000 0.467 294 G N 3.663 112.428 108.800 -0.058 0.000 2.184 294 G HA2 -0.217 3.745 3.960 0.003 0.000 0.206 294 G HA3 -0.217 3.745 3.960 0.003 0.000 0.206 294 G C -0.558 174.131 174.900 -0.352 0.000 0.995 294 G CA 0.131 45.115 45.100 -0.193 0.000 0.651 294 G HN 0.718 nan 8.290 nan 0.000 0.511 295 H N 1.918 120.964 119.070 -0.042 0.000 2.638 295 H HA 0.480 5.038 4.556 0.004 0.000 0.303 295 H C -2.134 173.257 175.328 0.105 0.000 1.034 295 H CA -1.411 54.617 56.048 -0.034 0.000 1.225 295 H CB 1.743 31.433 29.762 -0.119 0.000 1.394 295 H HN 0.183 nan 8.280 nan 0.000 0.477 296 P HA -0.046 nan 4.420 nan 0.000 0.272 296 P C 0.832 178.264 177.300 0.221 0.000 1.230 296 P CA -0.239 62.979 63.100 0.196 0.000 0.788 296 P CB 1.159 32.959 31.700 0.168 0.000 0.949 297 T N 2.285 116.943 114.554 0.174 0.000 2.684 297 T HA -0.173 4.179 4.350 0.003 0.000 0.259 297 T C -0.698 174.157 174.700 0.258 0.000 1.086 297 T CA 2.923 65.130 62.100 0.178 0.000 1.155 297 T CB -1.894 67.059 68.868 0.141 0.000 0.848 297 T HN 0.596 nan 8.240 nan 0.000 0.464 298 P HA 0.170 nan 4.420 nan 0.000 0.220 298 P C 0.756 178.264 177.300 0.346 0.000 1.154 298 P CA 0.757 64.037 63.100 0.300 0.000 0.830 298 P CB -0.102 31.694 31.700 0.160 0.000 0.803 299 L N -0.424 120.994 121.223 0.326 0.000 3.029 299 L HA 0.533 4.875 4.340 0.003 0.000 0.231 299 L C 1.065 178.245 176.870 0.515 0.000 1.327 299 L CA -0.174 54.917 54.840 0.420 0.000 1.166 299 L CB -0.350 41.912 42.059 0.339 0.000 1.532 299 L HN 0.167 nan 8.230 nan 0.000 0.473 300 G N -0.840 108.223 108.800 0.440 0.000 2.286 300 G HA2 0.276 4.237 3.960 0.003 0.000 0.118 300 G HA3 0.276 4.237 3.960 0.003 0.000 0.118 300 G C 0.320 175.287 174.900 0.112 0.000 1.267 300 G CA 0.021 45.268 45.100 0.244 0.000 1.171 300 G HN 0.388 nan 8.290 nan 0.000 0.465 301 G N -1.622 107.246 108.800 0.113 0.000 2.284 301 G HA2 -0.117 3.845 3.960 0.003 0.000 0.201 301 G HA3 -0.117 3.845 3.960 0.003 0.000 0.201 301 G C 0.449 175.481 174.900 0.219 0.000 0.998 301 G CA 0.526 45.689 45.100 0.105 0.000 0.651 301 G HN 1.095 nan 8.290 nan 0.000 0.489 302 Y N 0.267 120.571 120.300 0.007 0.000 2.374 302 Y HA 0.513 5.065 4.550 0.003 0.000 0.322 302 Y C 0.689 176.565 175.900 -0.041 0.000 1.275 302 Y CA -0.942 57.127 58.100 -0.053 0.000 1.307 302 Y CB 1.127 39.522 38.460 -0.107 0.000 1.282 302 Y HN -0.011 nan 8.280 nan 0.000 0.509 303 N N 1.873 120.608 118.700 0.058 0.000 2.480 303 N HA 0.190 4.932 4.740 0.003 0.000 0.281 303 N C -1.014 174.453 175.510 -0.071 0.000 1.381 303 N CA -0.180 52.867 53.050 -0.005 0.000 0.903 303 N CB 0.204 38.672 38.487 -0.031 0.000 1.274 303 N HN 0.379 nan 8.380 nan 0.000 0.505 304 L N 0.957 122.123 121.223 -0.095 0.000 2.483 304 L HA 0.071 4.413 4.340 0.003 0.000 0.275 304 L C 1.191 178.024 176.870 -0.062 0.000 1.220 304 L CA 0.350 55.088 54.840 -0.169 0.000 0.833 304 L CB 0.332 42.226 42.059 -0.275 0.000 1.102 304 L HN 0.190 nan 8.230 nan 0.000 0.490 305 S N 0.929 116.569 115.700 -0.101 0.000 2.617 305 S HA 0.603 5.075 4.470 0.003 0.000 0.283 305 S C 0.915 175.531 174.600 0.025 0.000 1.189 305 S CA -0.296 57.873 58.200 -0.051 0.000 1.036 305 S CB 1.501 64.648 63.200 -0.089 0.000 1.014 305 S HN 0.703 nan 8.310 nan 0.000 0.522 306 A N 1.851 124.686 122.820 0.026 0.000 1.933 306 A HA -0.082 4.240 4.320 0.003 0.000 0.218 306 A C 2.225 179.834 177.584 0.042 0.000 1.175 306 A CA 1.492 53.550 52.037 0.035 0.000 0.628 306 A CB -0.829 18.113 19.000 -0.096 0.000 0.814 306 A HN 0.954 nan 8.150 nan 0.000 0.444 307 R N -0.663 119.825 120.500 -0.021 0.000 2.105 307 R HA -0.206 4.136 4.340 0.003 0.000 0.239 307 R C 2.234 178.506 176.300 -0.046 0.000 1.135 307 R CA 1.794 57.875 56.100 -0.033 0.000 0.967 307 R CB -0.832 29.436 30.300 -0.054 0.000 0.861 307 R HN 0.590 nan 8.270 nan 0.000 0.442 308 C N 0.203 119.425 119.300 -0.130 0.000 2.411 308 C HA -0.084 4.378 4.460 0.003 0.000 0.279 308 C C 2.266 177.047 174.990 -0.347 0.000 1.288 308 C CA 0.539 59.388 59.018 -0.282 0.000 1.764 308 C CB -1.336 26.135 27.740 -0.449 0.000 1.974 308 C HN 0.585 nan 8.230 nan 0.000 0.498 309 F N 1.020 120.837 119.950 -0.221 0.000 2.325 309 F HA 0.126 4.654 4.527 0.003 0.000 0.299 309 F C 2.489 178.225 175.800 -0.107 0.000 1.090 309 F CA 1.325 59.156 58.000 -0.282 0.000 1.392 309 F CB -0.754 38.145 39.000 -0.169 0.000 1.053 309 F HN 0.329 nan 8.300 nan 0.000 0.521 310 G N -1.098 107.770 108.800 0.113 0.000 2.418 310 G HA2 -0.331 3.631 3.960 0.003 0.000 0.217 310 G HA3 -0.331 3.631 3.960 0.003 0.000 0.217 310 G C 1.534 176.482 174.900 0.080 0.000 1.158 310 G CA 0.696 45.857 45.100 0.102 0.000 0.771 310 G HN 0.396 nan 8.290 nan 0.000 0.545 311 Y N 0.907 121.151 120.300 -0.092 0.000 2.200 311 Y HA 0.051 4.602 4.550 0.003 0.000 0.290 311 Y C 2.654 178.458 175.900 -0.159 0.000 1.137 311 Y CA 1.148 59.178 58.100 -0.117 0.000 1.163 311 Y CB -0.071 38.291 38.460 -0.163 0.000 0.988 311 Y HN 0.080 nan 8.280 nan 0.000 0.518 312 L N -1.008 120.145 121.223 -0.116 0.000 2.083 312 L HA -0.240 4.102 4.340 0.003 0.000 0.209 312 L C 2.253 179.173 176.870 0.083 0.000 1.083 312 L CA 1.739 56.365 54.840 -0.355 0.000 0.752 312 L CB -0.928 40.645 42.059 -0.810 0.000 0.899 312 L HN 0.222 nan 8.230 nan 0.000 0.433 313 T N -0.695 113.989 114.554 0.216 0.000 2.737 313 T HA -0.218 4.134 4.350 0.003 0.000 0.265 313 T C 1.951 176.770 174.700 0.199 0.000 1.038 313 T CA 1.224 63.552 62.100 0.381 0.000 1.144 313 T CB -0.104 68.996 68.868 0.387 0.000 0.866 313 T HN 0.218 nan 8.240 nan 0.000 0.434 314 K N 0.794 121.236 120.400 0.069 0.000 2.103 314 K HA -0.155 4.166 4.320 0.003 0.000 0.207 314 K C 2.487 179.073 176.600 -0.024 0.000 1.048 314 K CA 1.277 57.556 56.287 -0.012 0.000 0.930 314 K CB -0.078 32.352 32.500 -0.117 0.000 0.716 314 K HN 0.415 nan 8.250 nan 0.000 0.444 315 Q N 0.313 120.089 119.800 -0.041 0.000 2.061 315 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 315 Q C 2.233 178.322 176.000 0.148 0.000 0.984 315 Q CA 1.475 57.304 55.803 0.044 0.000 0.846 315 Q CB -0.102 28.718 28.738 0.136 0.000 0.902 315 Q HN 0.361 nan 8.270 nan 0.000 0.421 316 L N -0.004 121.363 121.223 0.240 0.000 2.191 316 L HA -0.160 4.182 4.340 0.003 0.000 0.212 316 L C 2.342 179.294 176.870 0.137 0.000 1.103 316 L CA 0.727 55.701 54.840 0.224 0.000 0.769 316 L CB -0.295 41.941 42.059 0.295 0.000 0.908 316 L HN 0.345 nan 8.230 nan 0.000 0.438 317 M N -0.559 119.112 119.600 0.118 0.000 2.446 317 M HA -0.112 4.370 4.480 0.003 0.000 0.263 317 M C 1.979 178.315 176.300 0.061 0.000 1.066 317 M CA 1.374 56.722 55.300 0.081 0.000 1.087 317 M CB -0.548 32.092 32.600 0.068 0.000 1.406 317 M HN 0.304 nan 8.290 nan 0.000 0.459 318 G N -0.072 108.763 108.800 0.059 0.000 2.744 318 G HA2 0.170 4.132 3.960 0.003 0.000 0.211 318 G HA3 0.170 4.132 3.960 0.003 0.000 0.211 318 G C 0.341 175.270 174.900 0.049 0.000 1.143 318 G CA 0.168 45.295 45.100 0.046 0.000 0.788 318 G HN 0.159 nan 8.290 nan 0.000 0.534 319 L N -1.540 119.718 121.223 0.058 0.000 2.332 319 L HA 0.686 5.028 4.340 0.003 0.000 0.269 319 L C 1.208 178.108 176.870 0.050 0.000 1.016 319 L CA 0.227 55.099 54.840 0.054 0.000 0.809 319 L CB 1.598 43.694 42.059 0.062 0.000 1.280 319 L HN 0.226 nan 8.230 nan 0.000 0.447 320 A N 1.351 124.196 122.820 0.042 0.000 2.826 320 A HA -0.017 4.305 4.320 0.003 0.000 0.274 320 A C 1.413 179.019 177.584 0.037 0.000 1.443 320 A CA 1.478 53.535 52.037 0.034 0.000 0.833 320 A CB -2.277 16.745 19.000 0.037 0.000 1.023 320 A HN 2.024 nan 8.150 nan 0.000 0.600 321 G N -2.566 106.258 108.800 0.041 0.000 2.166 321 G HA2 0.221 4.183 3.960 0.003 0.000 0.260 321 G HA3 0.221 4.183 3.960 0.003 0.000 0.260 321 G C 1.185 176.125 174.900 0.066 0.000 0.986 321 G CA 1.020 46.151 45.100 0.052 0.000 0.683 321 G HN 2.927 nan 8.290 nan 0.000 0.527 322 G N -1.391 107.444 108.800 0.058 0.000 2.141 322 G HA2 -0.239 3.723 3.960 0.003 0.000 0.231 322 G HA3 -0.239 3.723 3.960 0.003 0.000 0.231 322 G C 0.328 175.257 174.900 0.050 0.000 0.984 322 G CA 0.643 45.777 45.100 0.057 0.000 0.660 322 G HN 1.015 nan 8.290 nan 0.000 0.525 323 R N 0.265 120.795 120.500 0.049 0.000 2.893 323 R HA 0.515 4.857 4.340 0.003 0.000 0.243 323 R C -0.025 176.291 176.300 0.026 0.000 1.481 323 R CA 0.059 56.181 56.100 0.036 0.000 1.250 323 R CB 0.162 30.481 30.300 0.031 0.000 1.213 323 R HN 0.477 nan 8.270 nan 0.000 0.609 324 I N 1.811 122.399 120.570 0.029 0.000 2.582 324 I HA 0.370 4.542 4.170 0.003 0.000 0.292 324 I C -1.174 174.959 176.117 0.027 0.000 1.066 324 I CA -1.045 60.273 61.300 0.030 0.000 1.053 324 I CB 2.003 40.037 38.000 0.057 0.000 1.241 324 I HN 0.075 nan 8.210 nan 0.000 0.421 325 V N 7.648 127.564 119.914 0.002 0.000 2.588 325 V HA 0.468 4.590 4.120 0.003 0.000 0.304 325 V C -0.678 175.374 176.094 -0.071 0.000 1.042 325 V CA -0.572 61.724 62.300 -0.007 0.000 0.877 325 V CB 1.888 33.707 31.823 -0.006 0.000 0.996 325 V HN 0.478 nan 8.190 nan 0.000 0.425 326 L N 4.020 125.180 121.223 -0.106 0.000 2.307 326 L HA 0.862 5.204 4.340 0.003 0.000 0.284 326 L C 0.269 176.846 176.870 -0.489 0.000 1.023 326 L CA -0.138 54.535 54.840 -0.277 0.000 0.810 326 L CB 1.788 43.748 42.059 -0.166 0.000 1.231 326 L HN 0.778 nan 8.230 nan 0.000 0.423 327 A N 3.297 125.860 122.820 -0.429 0.000 2.318 327 A HA 0.664 4.986 4.320 0.003 0.000 0.317 327 A C -0.831 176.517 177.584 -0.393 0.000 1.159 327 A CA -0.658 51.155 52.037 -0.373 0.000 0.799 327 A CB 0.958 19.840 19.000 -0.197 0.000 1.194 327 A HN 0.624 nan 8.150 nan 0.000 0.479 328 L N 2.352 123.369 121.223 -0.343 0.000 2.499 328 L HA 0.183 4.525 4.340 0.003 0.000 0.273 328 L C 0.701 177.475 176.870 -0.159 0.000 1.195 328 L CA 1.026 55.749 54.840 -0.194 0.000 0.882 328 L CB 0.066 42.153 42.059 0.046 0.000 1.133 328 L HN 0.846 nan 8.230 nan 0.000 0.483 329 E N 3.202 123.275 120.200 -0.212 0.000 3.592 329 E HA 0.392 4.744 4.350 0.003 0.000 0.326 329 E C 0.308 176.870 176.600 -0.063 0.000 0.745 329 E CA 0.261 56.544 56.400 -0.194 0.000 1.407 329 E CB -0.595 28.846 29.700 -0.431 0.000 2.564 329 E HN 0.702 nan 8.360 nan 0.000 0.527 330 G N -0.735 108.044 108.800 -0.035 0.000 2.543 330 G HA2 0.475 4.437 3.960 0.003 0.000 0.267 330 G HA3 0.475 4.437 3.960 0.003 0.000 0.267 330 G C 0.016 174.970 174.900 0.089 0.000 1.406 330 G CA 0.138 45.302 45.100 0.107 0.000 1.048 330 G HN 0.540 nan 8.290 nan 0.000 0.548 331 G N -2.711 106.155 108.800 0.110 0.000 2.785 331 G HA2 0.211 4.173 3.960 0.003 0.000 0.686 331 G HA3 0.211 4.173 3.960 0.003 0.000 0.686 331 G C -0.257 174.785 174.900 0.237 0.000 1.155 331 G CA 0.609 45.711 45.100 0.002 0.000 0.760 331 G HN 2.050 nan 8.290 nan 0.000 0.624 332 Y N -0.876 119.637 120.300 0.355 0.000 2.472 332 Y HA 0.446 4.998 4.550 0.003 0.000 0.283 332 Y C 0.571 176.581 175.900 0.184 0.000 1.038 332 Y CA 0.010 58.244 58.100 0.222 0.000 1.126 332 Y CB 0.081 38.623 38.460 0.137 0.000 1.374 332 Y HN 0.668 nan 8.280 nan 0.000 0.576 333 D N 2.547 122.894 120.400 -0.089 0.000 2.412 333 D HA 0.079 4.721 4.640 0.003 0.000 0.257 333 D C 1.095 177.384 176.300 -0.017 0.000 1.217 333 D CA 0.292 54.203 54.000 -0.148 0.000 0.897 333 D CB 0.878 41.340 40.800 -0.564 0.000 1.132 333 D HN 0.374 nan 8.370 nan 0.000 0.493 334 L N 2.815 124.053 121.223 0.025 0.000 2.017 334 L HA -0.184 4.157 4.340 0.003 0.000 0.208 334 L C 2.341 179.206 176.870 -0.009 0.000 1.073 334 L CA 1.150 56.010 54.840 0.034 0.000 0.745 334 L CB -0.668 41.415 42.059 0.040 0.000 0.894 334 L HN 0.529 nan 8.230 nan 0.000 0.432 335 T N -0.049 114.482 114.554 -0.037 0.000 2.708 335 T HA -0.176 4.176 4.350 0.003 0.000 0.266 335 T C 2.023 176.675 174.700 -0.079 0.000 1.037 335 T CA 1.358 63.423 62.100 -0.057 0.000 1.146 335 T CB -0.278 68.554 68.868 -0.060 0.000 0.865 335 T HN 0.449 nan 8.240 nan 0.000 0.435 336 A N 1.990 124.755 122.820 -0.091 0.000 1.877 336 A HA -0.050 4.272 4.320 0.003 0.000 0.216 336 A C 2.359 179.874 177.584 -0.114 0.000 1.186 336 A CA 1.708 53.693 52.037 -0.087 0.000 0.620 336 A CB -0.826 18.133 19.000 -0.070 0.000 0.822 336 A HN 0.724 nan 8.150 nan 0.000 0.443 337 I N -2.891 117.652 120.570 -0.045 0.000 2.546 337 I HA -0.158 4.013 4.170 0.003 0.000 0.255 337 I C 2.178 178.199 176.117 -0.159 0.000 1.163 337 I CA 1.452 62.715 61.300 -0.060 0.000 1.457 337 I CB -0.755 37.352 38.000 0.178 0.000 1.092 337 I HN 0.248 nan 8.210 nan 0.000 0.434 338 C N 1.780 121.019 119.300 -0.102 0.000 2.466 338 C HA -0.076 4.386 4.460 0.003 0.000 0.278 338 C C 2.398 177.281 174.990 -0.179 0.000 1.288 338 C CA 0.885 59.835 59.018 -0.113 0.000 1.722 338 C CB -1.017 26.683 27.740 -0.067 0.000 2.017 338 C HN 0.562 nan 8.230 nan 0.000 0.488 339 D N 1.251 121.544 120.400 -0.179 0.000 2.123 339 D HA -0.092 4.550 4.640 0.003 0.000 0.196 339 D C 2.265 178.406 176.300 -0.264 0.000 0.992 339 D CA 1.803 55.694 54.000 -0.182 0.000 0.833 339 D CB -0.475 40.240 40.800 -0.141 0.000 0.954 339 D HN 0.506 nan 8.370 nan 0.000 0.455 340 A N 0.367 122.918 122.820 -0.448 0.000 1.897 340 A HA -0.089 4.233 4.320 0.003 0.000 0.215 340 A C 2.414 179.576 177.584 -0.704 0.000 1.181 340 A CA 1.542 53.135 52.037 -0.739 0.000 0.620 340 A CB -0.463 17.603 19.000 -1.557 0.000 0.821 340 A HN 0.147 nan 8.150 nan 0.000 0.443 341 S N -0.404 114.911 115.700 -0.643 0.000 2.368 341 S HA -0.196 4.276 4.470 0.003 0.000 0.225 341 S C 1.945 176.309 174.600 -0.393 0.000 1.030 341 S CA 1.479 59.431 58.200 -0.413 0.000 0.999 341 S CB -0.292 62.748 63.200 -0.267 0.000 0.844 341 S HN 0.771 nan 8.310 nan 0.000 0.459 342 E N 1.525 121.552 120.200 -0.288 0.000 2.051 342 E HA -0.167 4.185 4.350 0.003 0.000 0.192 342 E C 2.129 178.635 176.600 -0.157 0.000 0.991 342 E CA 1.110 57.382 56.400 -0.214 0.000 0.799 342 E CB -0.323 29.276 29.700 -0.169 0.000 0.748 342 E HN 0.466 nan 8.360 nan 0.000 0.449 343 A N 0.415 123.155 122.820 -0.134 0.000 1.933 343 A HA -0.184 4.138 4.320 0.003 0.000 0.218 343 A C 2.463 180.049 177.584 0.003 0.000 1.175 343 A CA 1.439 53.441 52.037 -0.058 0.000 0.628 343 A CB -0.865 18.111 19.000 -0.040 0.000 0.814 343 A HN 0.546 nan 8.150 nan 0.000 0.444 344 C N -1.504 117.813 119.300 0.027 0.000 2.466 344 C HA -0.015 4.447 4.460 0.003 0.000 0.278 344 C C 2.751 177.799 174.990 0.096 0.000 1.288 344 C CA 0.945 60.069 59.018 0.176 0.000 1.722 344 C CB -1.086 26.909 27.740 0.424 0.000 2.017 344 C HN 0.458 nan 8.230 nan 0.000 0.488 345 V N 0.937 120.806 119.914 -0.075 0.000 2.358 345 V HA -0.187 3.935 4.120 0.003 0.000 0.246 345 V C 2.460 178.534 176.094 -0.033 0.000 1.047 345 V CA 2.341 64.594 62.300 -0.077 0.000 1.035 345 V CB -0.850 30.849 31.823 -0.208 0.000 0.658 345 V HN 0.553 nan 8.190 nan 0.000 0.452 346 S N 0.455 116.126 115.700 -0.048 0.000 2.370 346 S HA -0.206 4.265 4.470 0.003 0.000 0.226 346 S C 2.233 176.833 174.600 -0.000 0.000 1.033 346 S CA 1.493 59.675 58.200 -0.031 0.000 1.011 346 S CB -0.527 62.649 63.200 -0.040 0.000 0.852 346 S HN 0.662 nan 8.310 nan 0.000 0.457 347 A N 1.500 124.336 122.820 0.026 0.000 1.877 347 A HA -0.005 4.317 4.320 0.003 0.000 0.216 347 A C 2.128 179.742 177.584 0.050 0.000 1.186 347 A CA 1.191 53.254 52.037 0.044 0.000 0.620 347 A CB -0.768 18.279 19.000 0.079 0.000 0.822 347 A HN 0.451 nan 8.150 nan 0.000 0.443 348 L N -0.773 120.492 121.223 0.071 0.000 2.131 348 L HA -0.133 4.209 4.340 0.003 0.000 0.210 348 L C 2.244 179.129 176.870 0.025 0.000 1.092 348 L CA 0.836 55.716 54.840 0.067 0.000 0.759 348 L CB -0.406 41.715 42.059 0.103 0.000 0.903 348 L HN 0.346 nan 8.230 nan 0.000 0.435 349 L N -0.448 120.781 121.223 0.011 0.000 2.552 349 L HA 0.036 4.378 4.340 0.003 0.000 0.227 349 L C 1.479 178.347 176.870 -0.003 0.000 1.146 349 L CA 0.643 55.480 54.840 -0.006 0.000 0.858 349 L CB -0.440 41.609 42.059 -0.017 0.000 0.969 349 L HN 0.518 nan 8.230 nan 0.000 0.451 350 G N -0.387 108.416 108.800 0.005 0.000 2.136 350 G HA2 -0.255 3.707 3.960 0.003 0.000 0.242 350 G HA3 -0.255 3.707 3.960 0.003 0.000 0.242 350 G C 0.073 174.974 174.900 0.001 0.000 0.989 350 G CA -0.114 44.989 45.100 0.006 0.000 0.682 350 G HN 0.348 nan 8.290 nan 0.000 0.522 351 N N 0.627 119.325 118.700 -0.003 0.000 2.444 351 N HA 0.329 5.071 4.740 0.003 0.000 0.255 351 N C 0.382 175.889 175.510 -0.005 0.000 1.255 351 N CA -0.081 52.965 53.050 -0.007 0.000 0.933 351 N CB 0.565 39.042 38.487 -0.016 0.000 1.143 351 N HN 0.571 nan 8.380 nan 0.000 0.453 352 E N 0.902 121.099 120.200 -0.005 0.000 2.324 352 E HA 0.097 4.449 4.350 0.003 0.000 0.271 352 E C -0.460 176.139 176.600 -0.002 0.000 1.028 352 E CA -0.290 56.108 56.400 -0.002 0.000 0.890 352 E CB 0.378 30.076 29.700 -0.003 0.000 1.004 352 E HN 0.317 nan 8.360 nan 0.000 0.431 353 L N 3.863 125.089 121.223 0.006 0.000 2.395 353 L HA 0.172 4.514 4.340 0.003 0.000 0.269 353 L C 0.249 177.125 176.870 0.011 0.000 1.133 353 L CA -0.761 54.086 54.840 0.012 0.000 0.812 353 L CB 0.736 42.814 42.059 0.032 0.000 1.125 353 L HN 0.500 nan 8.230 nan 0.000 0.452 354 D N 3.171 123.571 120.400 0.001 0.000 2.472 354 D HA 0.082 4.724 4.640 0.003 0.000 0.248 354 D C -2.152 174.149 176.300 0.001 0.000 1.174 354 D CA -0.665 53.331 54.000 -0.007 0.000 0.883 354 D CB 0.572 41.360 40.800 -0.020 0.000 1.149 354 D HN 0.190 nan 8.370 nan 0.000 0.488 355 P HA 0.024 nan 4.420 nan 0.000 0.265 355 P C 0.125 177.409 177.300 -0.027 0.000 1.193 355 P CA -0.150 62.951 63.100 0.000 0.000 0.765 355 P CB 0.553 32.250 31.700 -0.004 0.000 0.823 356 L N 5.684 126.879 121.223 -0.048 0.000 2.483 356 L HA 0.157 4.499 4.340 0.003 0.000 0.276 356 L C -1.665 175.157 176.870 -0.081 0.000 1.213 356 L CA -1.537 53.246 54.840 -0.096 0.000 0.843 356 L CB -0.496 41.455 42.059 -0.180 0.000 1.107 356 L HN 0.293 nan 8.230 nan 0.000 0.487 357 P HA -0.008 nan 4.420 nan 0.000 0.268 357 P C 0.259 177.518 177.300 -0.069 0.000 1.205 357 P CA -0.181 62.879 63.100 -0.067 0.000 0.771 357 P CB 0.690 32.350 31.700 -0.067 0.000 0.858 358 E N 3.633 123.802 120.200 -0.053 0.000 2.147 358 E HA -0.286 4.066 4.350 0.003 0.000 0.199 358 E C 1.733 178.301 176.600 -0.053 0.000 1.005 358 E CA 1.851 58.222 56.400 -0.048 0.000 0.810 358 E CB -0.309 29.370 29.700 -0.036 0.000 0.736 358 E HN 0.417 nan 8.360 nan 0.000 0.460 359 K N -0.379 119.989 120.400 -0.054 0.000 2.059 359 K HA -0.194 4.128 4.320 0.003 0.000 0.212 359 K C 1.949 178.508 176.600 -0.068 0.000 1.050 359 K CA 1.837 58.091 56.287 -0.055 0.000 0.927 359 K CB -0.187 32.281 32.500 -0.053 0.000 0.714 359 K HN 0.120 nan 8.250 nan 0.000 0.447 360 V N 1.547 121.410 119.914 -0.086 0.000 2.307 360 V HA -0.227 3.895 4.120 0.003 0.000 0.245 360 V C 2.294 178.321 176.094 -0.112 0.000 1.045 360 V CA 1.604 63.838 62.300 -0.111 0.000 1.024 360 V CB -0.341 31.396 31.823 -0.144 0.000 0.651 360 V HN 0.327 nan 8.190 nan 0.000 0.449 361 L N -0.246 120.912 121.223 -0.107 0.000 2.131 361 L HA -0.183 4.159 4.340 0.003 0.000 0.210 361 L C 2.493 179.324 176.870 -0.065 0.000 1.092 361 L CA 1.369 56.152 54.840 -0.095 0.000 0.759 361 L CB -0.535 41.477 42.059 -0.079 0.000 0.903 361 L HN 0.408 nan 8.230 nan 0.000 0.435 362 Q N -0.557 119.209 119.800 -0.056 0.000 2.408 362 Q HA -0.003 4.339 4.340 0.003 0.000 0.205 362 Q C 0.718 176.692 176.000 -0.042 0.000 0.919 362 Q CA 0.074 55.852 55.803 -0.042 0.000 0.932 362 Q CB 0.346 29.063 28.738 -0.036 0.000 1.058 362 Q HN 0.500 nan 8.270 nan 0.000 0.517 363 Q N 1.683 121.452 119.800 -0.053 0.000 2.296 363 Q HA 0.127 4.469 4.340 0.003 0.000 0.262 363 Q C -0.669 175.305 176.000 -0.043 0.000 0.981 363 Q CA -0.102 55.671 55.803 -0.050 0.000 0.905 363 Q CB 0.641 29.342 28.738 -0.062 0.000 1.186 363 Q HN 0.101 nan 8.270 nan 0.000 0.399 364 R N 4.753 125.234 120.500 -0.033 0.000 2.389 364 R HA 0.232 4.574 4.340 0.003 0.000 0.295 364 R C -2.190 174.094 176.300 -0.027 0.000 1.075 364 R CA -1.609 54.476 56.100 -0.025 0.000 1.005 364 R CB 0.109 30.398 30.300 -0.018 0.000 0.987 364 R HN 0.487 nan 8.270 nan 0.000 0.452 365 P HA -0.060 nan 4.420 nan 0.000 0.267 365 P C -0.838 176.453 177.300 -0.016 0.000 1.200 365 P CA -0.260 62.829 63.100 -0.018 0.000 0.772 365 P CB 0.402 32.105 31.700 0.006 0.000 0.855 366 N N 1.140 119.824 118.700 -0.027 0.000 2.381 366 N HA 0.105 4.847 4.740 0.003 0.000 0.241 366 N C 1.020 176.529 175.510 -0.001 0.000 1.279 366 N CA 0.085 53.122 53.050 -0.021 0.000 0.896 366 N CB -0.057 38.407 38.487 -0.038 0.000 1.118 366 N HN 0.326 nan 8.380 nan 0.000 0.438 367 A N 1.191 124.012 122.820 0.002 0.000 1.969 367 A HA -0.183 4.139 4.320 0.003 0.000 0.218 367 A C 1.797 179.395 177.584 0.023 0.000 1.169 367 A CA 1.386 53.429 52.037 0.010 0.000 0.635 367 A CB -1.127 17.877 19.000 0.007 0.000 0.810 367 A HN 0.874 nan 8.150 nan 0.000 0.445 368 N N 0.095 118.812 118.700 0.028 0.000 2.120 368 N HA -0.083 4.659 4.740 0.003 0.000 0.188 368 N C 1.973 177.537 175.510 0.089 0.000 1.024 368 N CA 1.060 54.141 53.050 0.052 0.000 0.852 368 N CB -0.238 38.279 38.487 0.050 0.000 1.003 368 N HN 0.494 nan 8.380 nan 0.000 0.424 369 A N 0.721 123.600 122.820 0.098 0.000 1.902 369 A HA -0.080 4.242 4.320 0.003 0.000 0.217 369 A C 2.390 180.038 177.584 0.107 0.000 1.181 369 A CA 1.080 53.231 52.037 0.189 0.000 0.623 369 A CB -0.748 18.340 19.000 0.147 0.000 0.818 369 A HN 0.097 nan 8.150 nan 0.000 0.443 370 V N -0.097 119.849 119.914 0.054 0.000 2.343 370 V HA -0.256 3.865 4.120 0.003 0.000 0.247 370 V C 2.640 178.739 176.094 0.008 0.000 1.051 370 V CA 2.276 64.590 62.300 0.023 0.000 1.036 370 V CB -0.769 31.062 31.823 0.013 0.000 0.654 370 V HN 0.596 nan 8.190 nan 0.000 0.451 371 R N -0.180 120.329 120.500 0.016 0.000 2.091 371 R HA -0.161 4.181 4.340 0.003 0.000 0.238 371 R C 2.520 178.815 176.300 -0.009 0.000 1.136 371 R CA 1.909 58.014 56.100 0.008 0.000 0.959 371 R CB -0.246 30.067 30.300 0.021 0.000 0.856 371 R HN 0.526 nan 8.270 nan 0.000 0.437 372 S N 0.379 116.072 115.700 -0.011 0.000 2.368 372 S HA -0.108 4.364 4.470 0.003 0.000 0.224 372 S C 1.888 176.394 174.600 -0.157 0.000 1.029 372 S CA 1.266 59.417 58.200 -0.081 0.000 0.988 372 S CB -0.077 63.064 63.200 -0.098 0.000 0.838 372 S HN 0.291 nan 8.310 nan 0.000 0.462 373 M N 1.131 120.647 119.600 -0.140 0.000 2.117 373 M HA -0.120 4.362 4.480 0.003 0.000 0.262 373 M C 2.200 178.445 176.300 -0.090 0.000 1.065 373 M CA 1.395 56.608 55.300 -0.145 0.000 1.114 373 M CB -0.440 32.106 32.600 -0.091 0.000 1.361 373 M HN 0.305 nan 8.290 nan 0.000 0.408 374 E N 0.081 120.249 120.200 -0.054 0.000 2.106 374 E HA -0.208 4.144 4.350 0.003 0.000 0.192 374 E C 1.972 178.553 176.600 -0.032 0.000 0.984 374 E CA 0.975 57.354 56.400 -0.034 0.000 0.806 374 E CB -0.055 29.633 29.700 -0.020 0.000 0.750 374 E HN 0.378 nan 8.360 nan 0.000 0.458 375 K N 0.779 121.156 120.400 -0.038 0.000 2.057 375 K HA -0.136 4.186 4.320 0.003 0.000 0.207 375 K C 2.019 178.601 176.600 -0.030 0.000 1.049 375 K CA 1.017 57.285 56.287 -0.031 0.000 0.931 375 K CB 0.109 32.592 32.500 -0.029 0.000 0.714 375 K HN -0.046 nan 8.250 nan 0.000 0.440 376 V N 1.421 121.305 119.914 -0.049 0.000 2.307 376 V HA -0.264 3.858 4.120 0.003 0.000 0.245 376 V C 2.376 178.503 176.094 0.055 0.000 1.045 376 V CA 1.887 64.182 62.300 -0.008 0.000 1.024 376 V CB -0.362 31.404 31.823 -0.095 0.000 0.651 376 V HN 0.392 nan 8.190 nan 0.000 0.449 377 M N -0.494 119.107 119.600 0.001 0.000 2.108 377 M HA -0.235 4.247 4.480 0.003 0.000 0.261 377 M C 2.269 178.590 176.300 0.034 0.000 1.066 377 M CA 1.986 57.297 55.300 0.019 0.000 1.107 377 M CB -0.491 32.099 32.600 -0.016 0.000 1.356 377 M HN 0.403 nan 8.290 nan 0.000 0.406 378 E N 0.985 121.188 120.200 0.005 0.000 2.058 378 E HA -0.204 4.148 4.350 0.003 0.000 0.194 378 E C 1.842 178.423 176.600 -0.031 0.000 0.997 378 E CA 1.321 57.712 56.400 -0.014 0.000 0.801 378 E CB -0.048 29.639 29.700 -0.021 0.000 0.746 378 E HN 0.496 nan 8.360 nan 0.000 0.450 379 I N 0.265 120.817 120.570 -0.030 0.000 2.226 379 I HA -0.249 3.923 4.170 0.003 0.000 0.245 379 I C 2.117 178.153 176.117 -0.135 0.000 1.100 379 I CA 1.029 62.271 61.300 -0.096 0.000 1.374 379 I CB -0.256 37.675 38.000 -0.114 0.000 1.057 379 I HN 0.220 nan 8.210 nan 0.000 0.413 380 H N 0.051 119.169 119.070 0.082 0.000 2.539 380 H HA 0.086 4.644 4.556 0.003 0.000 0.267 380 H C 2.329 177.767 175.328 0.182 0.000 0.982 380 H CA 0.946 57.133 56.048 0.232 0.000 1.146 380 H CB 0.273 30.179 29.762 0.240 0.000 1.382 380 H HN 0.366 nan 8.280 nan 0.000 0.577 381 S N 0.567 116.331 115.700 0.107 0.000 2.402 381 S HA -0.161 4.311 4.470 0.003 0.000 0.229 381 S C 2.007 176.559 174.600 -0.079 0.000 1.021 381 S CA 0.926 59.151 58.200 0.042 0.000 0.974 381 S CB 0.000 63.199 63.200 -0.002 0.000 0.800 381 S HN 0.286 nan 8.310 nan 0.000 0.484 382 K N 0.407 120.645 120.400 -0.270 0.000 2.211 382 K HA -0.118 4.204 4.320 0.003 0.000 0.204 382 K C 0.981 177.210 176.600 -0.618 0.000 1.047 382 K CA 1.537 57.495 56.287 -0.549 0.000 0.935 382 K CB -0.190 31.763 32.500 -0.912 0.000 0.728 382 K HN 0.684 nan 8.250 nan 0.000 0.452 383 Y N -2.797 117.443 120.300 -0.101 0.000 2.430 383 Y HA 0.194 4.746 4.550 0.003 0.000 0.254 383 Y C -0.340 175.186 175.900 -0.623 0.000 1.088 383 Y CA -1.073 56.804 58.100 -0.373 0.000 1.267 383 Y CB 0.612 38.789 38.460 -0.472 0.000 1.204 383 Y HN -0.034 nan 8.280 nan 0.000 0.515 384 W N 0.439 121.772 121.300 0.055 0.000 2.683 384 W HA 0.490 5.152 4.660 0.003 0.000 0.329 384 W C 0.706 177.225 176.519 -0.001 0.000 1.037 384 W CA -0.976 56.377 57.345 0.014 0.000 1.232 384 W CB 1.103 30.561 29.460 -0.003 0.000 1.390 384 W HN -0.252 nan 8.180 nan 0.000 0.465 385 R N 1.074 121.693 120.500 0.199 0.000 2.120 385 R HA -0.144 4.198 4.340 0.003 0.000 0.234 385 R C 1.965 178.331 176.300 0.110 0.000 1.123 385 R CA 1.901 58.069 56.100 0.113 0.000 0.975 385 R CB -0.570 29.782 30.300 0.086 0.000 0.866 385 R HN 0.720 nan 8.270 nan 0.000 0.446 386 C N -0.633 118.753 119.300 0.142 0.000 2.422 386 C HA 0.086 4.548 4.460 0.003 0.000 0.286 386 C C 1.906 176.932 174.990 0.059 0.000 1.412 386 C CA 0.139 59.207 59.018 0.083 0.000 1.786 386 C CB -0.946 26.831 27.740 0.060 0.000 1.835 386 C HN 0.355 nan 8.230 nan 0.000 0.533 387 L N -0.191 121.085 121.223 0.088 0.000 2.664 387 L HA 0.140 4.482 4.340 0.003 0.000 0.233 387 L C 2.597 179.492 176.870 0.042 0.000 1.113 387 L CA 0.368 55.243 54.840 0.059 0.000 0.896 387 L CB -0.426 41.684 42.059 0.086 0.000 1.163 387 L HN 0.342 nan 8.230 nan 0.000 0.497 388 Q N 0.088 119.913 119.800 0.043 0.000 2.302 388 Q HA -0.035 4.307 4.340 0.003 0.000 0.202 388 Q C 2.650 178.657 176.000 0.012 0.000 0.936 388 Q CA 1.000 56.814 55.803 0.018 0.000 0.886 388 Q CB 0.079 28.825 28.738 0.012 0.000 0.986 388 Q HN 0.512 nan 8.270 nan 0.000 0.487 389 R N 1.072 121.583 120.500 0.018 0.000 2.115 389 R HA -0.011 4.331 4.340 0.003 0.000 0.226 389 R C 1.569 177.873 176.300 0.008 0.000 1.100 389 R CA 1.714 57.821 56.100 0.013 0.000 0.980 389 R CB -1.018 29.293 30.300 0.018 0.000 0.875 389 R HN 0.414 nan 8.270 nan 0.000 0.445 390 T N -3.444 111.114 114.554 0.007 0.000 2.724 390 T HA 0.546 4.898 4.350 0.003 0.000 0.274 390 T C 0.220 174.921 174.700 0.001 0.000 0.984 390 T CA 0.012 62.114 62.100 0.004 0.000 1.024 390 T CB 1.416 70.287 68.868 0.005 0.000 1.320 390 T HN 0.459 nan 8.240 nan 0.000 0.555 391 T N -1.795 112.759 114.554 -0.000 0.000 2.948 391 T HA 0.606 4.958 4.350 0.003 0.000 0.285 391 T C 0.307 175.005 174.700 -0.003 0.000 1.019 391 T CA -0.735 61.364 62.100 -0.002 0.000 1.013 391 T CB 1.284 70.150 68.868 -0.003 0.000 1.117 391 T HN 0.741 nan 8.240 nan 0.000 0.533 392 S N 0.444 116.141 115.700 -0.005 0.000 2.533 392 S HA 0.285 4.757 4.470 0.003 0.000 0.282 392 S C 1.076 175.673 174.600 -0.004 0.000 1.304 392 S CA -0.012 58.184 58.200 -0.006 0.000 1.063 392 S CB -0.275 62.920 63.200 -0.008 0.000 0.881 392 S HN 1.012 nan 8.310 nan 0.000 0.493 393 T N 2.168 116.721 114.554 -0.003 0.000 3.228 393 T HA 0.433 4.785 4.350 0.003 0.000 0.278 393 T C 1.351 176.051 174.700 0.000 0.000 1.014 393 T CA 0.091 62.191 62.100 -0.000 0.000 0.904 393 T CB 0.188 69.057 68.868 0.002 0.000 1.110 393 T HN 0.610 nan 8.240 nan 0.000 0.541 394 A N 1.377 124.195 122.820 -0.002 0.000 2.070 394 A HA 0.291 4.613 4.320 0.003 0.000 0.220 394 A C 2.347 179.933 177.584 0.004 0.000 1.159 394 A CA 1.263 53.299 52.037 -0.000 0.000 0.656 394 A CB -1.138 17.858 19.000 -0.006 0.000 0.800 394 A HN 0.636 nan 8.150 nan 0.000 0.453 395 G N -0.939 107.862 108.800 0.001 0.000 2.813 395 G HA2 0.082 4.044 3.960 0.003 0.000 0.209 395 G HA3 0.082 4.044 3.960 0.003 0.000 0.209 395 G C 0.873 175.771 174.900 -0.003 0.000 1.150 395 G CA -0.392 44.708 45.100 -0.000 0.000 0.785 395 G HN 0.479 nan 8.290 nan 0.000 0.535 396 R N 1.046 121.545 120.500 -0.001 0.000 2.539 396 R HA 0.353 4.695 4.340 0.003 0.000 0.275 396 R C 0.831 177.127 176.300 -0.006 0.000 1.077 396 R CA -0.005 56.093 56.100 -0.003 0.000 1.097 396 R CB 0.912 31.212 30.300 -0.000 0.000 1.018 396 R HN 0.305 nan 8.270 nan 0.000 0.483 397 S N 1.558 117.251 115.700 -0.012 0.000 2.626 397 S HA 0.072 4.544 4.470 0.003 0.000 0.257 397 S C 1.461 176.051 174.600 -0.016 0.000 1.288 397 S CA -0.671 57.516 58.200 -0.021 0.000 0.980 397 S CB 0.491 63.675 63.200 -0.027 0.000 0.975 397 S HN 0.587 nan 8.310 nan 0.000 0.577 398 L N 0.174 121.380 121.223 -0.027 0.000 2.017 398 L HA -0.056 4.286 4.340 0.003 0.000 0.208 398 L C 2.528 179.395 176.870 -0.004 0.000 1.073 398 L CA 1.324 56.154 54.840 -0.016 0.000 0.745 398 L CB -0.539 41.493 42.059 -0.044 0.000 0.894 398 L HN 0.706 nan 8.230 nan 0.000 0.432 399 I N -0.377 120.185 120.570 -0.013 0.000 2.208 399 I HA -0.318 3.854 4.170 0.003 0.000 0.245 399 I C 2.420 178.536 176.117 -0.002 0.000 1.097 399 I CA 1.421 62.717 61.300 -0.006 0.000 1.363 399 I CB -0.282 37.710 38.000 -0.013 0.000 1.051 399 I HN 0.318 nan 8.210 nan 0.000 0.413 400 E N 0.847 121.044 120.200 -0.005 0.000 2.077 400 E HA -0.219 4.133 4.350 0.003 0.000 0.193 400 E C 2.360 178.962 176.600 0.003 0.000 0.989 400 E CA 1.296 57.695 56.400 -0.002 0.000 0.800 400 E CB -0.222 29.475 29.700 -0.005 0.000 0.746 400 E HN 0.523 nan 8.360 nan 0.000 0.452 401 A N 1.133 123.956 122.820 0.006 0.000 1.940 401 A HA -0.281 4.040 4.320 0.003 0.000 0.219 401 A C 2.051 179.644 177.584 0.016 0.000 1.176 401 A CA 1.629 53.673 52.037 0.012 0.000 0.631 401 A CB -0.422 18.588 19.000 0.017 0.000 0.814 401 A HN 0.174 nan 8.150 nan 0.000 0.446 402 Q N -1.286 118.525 119.800 0.017 0.000 2.049 402 Q HA -0.080 4.261 4.340 0.003 0.000 0.198 402 Q C 2.232 178.241 176.000 0.014 0.000 0.971 402 Q CA 1.802 57.617 55.803 0.020 0.000 0.833 402 Q CB -0.313 28.440 28.738 0.025 0.000 0.896 402 Q HN 0.633 nan 8.270 nan 0.000 0.434 403 T N 0.174 114.734 114.554 0.010 0.000 2.699 403 T HA -0.155 4.197 4.350 0.003 0.000 0.268 403 T C 1.032 175.736 174.700 0.007 0.000 1.036 403 T CA 0.875 62.979 62.100 0.007 0.000 1.147 403 T CB -0.212 68.658 68.868 0.003 0.000 0.862 403 T HN 0.304 nan 8.240 nan 0.000 0.446 404 C N 2.641 121.945 119.300 0.007 0.000 3.057 404 C HA 0.689 5.151 4.460 0.003 0.000 0.563 404 C C 0.884 175.879 174.990 0.009 0.000 1.129 404 C CA -0.485 58.537 59.018 0.006 0.000 1.284 404 C CB -2.386 25.357 27.740 0.005 0.000 1.532 404 C HN 0.708 nan 8.230 nan 0.000 0.631 405 E N 0.000 120.206 120.200 0.009 0.000 2.725 405 E HA 0.000 4.352 4.350 0.003 0.000 0.291 405 E CA 0.000 56.407 56.400 0.011 0.000 0.976 405 E CB 0.000 29.709 29.700 0.015 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440