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 3plf_1_B DATA FIRST_RESID 49 DATA SEQUENCE GTVDKKMVEK CWKLMDKVVR LCQNPKLALK NSPPYILDLL PDTYQHLRTI DATA SEQUENCE LSRYEGKMET LGENEYFRVF MENLMKKTKQ TISLFKEGKE RMYEENSQPR DATA SEQUENCE RNLTKLSLIF SHMLAELKGI FPSGLFQGDT FRITKADAAE FWRKAFGEKT DATA SEQUENCE IVPWKSFRQA LHEVHPISSG LEAMALKSTI DLTCNDYISV FEFDIFTRLF DATA SEQUENCE QPWSSLLRNW NSLAVTHPGY MAFLTYDEVK ARLQKFIHKP GSYIFRLSCT DATA SEQUENCE RLGQWAIGYV TADGNILQTI PHNKPLFQAL IDGFREGFYL FPDGRNQNPD DATA SEQUENCE L 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 5.968 3.960 3.346 0.000 0.244 49 G C 0.000 174.869 174.900 -0.051 0.000 0.946 49 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 50 T N 0.845 115.379 114.554 -0.033 0.000 2.923 50 T HA 0.251 6.609 4.350 3.346 0.000 0.309 50 T C 0.619 175.296 174.700 -0.038 0.000 1.059 50 T CA 0.256 62.341 62.100 -0.026 0.000 1.133 50 T CB 0.991 69.849 68.868 -0.017 0.000 1.053 50 T HN 0.639 nan 8.240 nan 0.000 0.530 51 V N 4.137 124.041 119.914 -0.017 0.000 2.495 51 V HA 0.474 6.602 4.120 3.346 0.000 0.298 51 V C -0.114 175.978 176.094 -0.004 0.000 1.031 51 V CA -1.004 61.281 62.300 -0.026 0.000 0.871 51 V CB 1.843 33.658 31.823 -0.014 0.000 0.988 51 V HN 1.055 nan 8.190 nan 0.000 0.432 52 D N 2.904 123.283 120.400 -0.036 0.000 2.525 52 D HA 0.373 7.021 4.640 3.346 0.000 0.249 52 D C 0.855 177.112 176.300 -0.071 0.000 1.072 52 D CA -0.965 53.013 54.000 -0.038 0.000 1.067 52 D CB 1.198 41.975 40.800 -0.037 0.000 1.282 52 D HN 0.195 nan 8.370 nan 0.000 0.587 53 K N -0.103 120.253 120.400 -0.072 0.000 2.063 53 K HA -0.205 6.123 4.320 3.346 0.000 0.208 53 K C 1.804 178.299 176.600 -0.175 0.000 1.048 53 K CA 1.706 57.922 56.287 -0.118 0.000 0.928 53 K CB -0.112 32.350 32.500 -0.064 0.000 0.713 53 K HN 0.414 nan 8.250 nan 0.000 0.442 54 K N 0.598 120.928 120.400 -0.117 0.000 2.032 54 K HA -0.211 6.117 4.320 3.346 0.000 0.209 54 K C 2.105 178.618 176.600 -0.145 0.000 1.048 54 K CA 1.951 58.171 56.287 -0.111 0.000 0.927 54 K CB -0.271 32.189 32.500 -0.068 0.000 0.712 54 K HN 0.367 nan 8.250 nan 0.000 0.441 55 M N 1.020 120.533 119.600 -0.145 0.000 2.175 55 M HA -0.129 6.359 4.480 3.346 0.000 0.264 55 M C 1.802 177.961 176.300 -0.236 0.000 1.063 55 M CA 1.219 56.425 55.300 -0.157 0.000 1.119 55 M CB 0.066 32.585 32.600 -0.135 0.000 1.377 55 M HN -0.006 nan 8.290 nan 0.000 0.415 56 V N 1.108 120.825 119.914 -0.329 0.000 2.287 56 V HA -0.289 5.839 4.120 3.346 0.000 0.248 56 V C 2.070 177.637 176.094 -0.878 0.000 1.053 56 V CA 2.330 64.270 62.300 -0.600 0.000 1.027 56 V CB -0.936 30.468 31.823 -0.699 0.000 0.646 56 V HN 0.544 nan 8.190 nan 0.000 0.447 57 E N -0.140 119.671 120.200 -0.647 0.000 2.077 57 E HA -0.281 6.077 4.350 3.346 0.000 0.193 57 E C 2.284 178.825 176.600 -0.099 0.000 0.989 57 E CA 1.590 57.797 56.400 -0.322 0.000 0.800 57 E CB -0.175 29.453 29.700 -0.120 0.000 0.746 57 E HN 0.545 nan 8.360 nan 0.000 0.452 58 K N 0.320 120.648 120.400 -0.121 0.000 2.063 58 K HA -0.173 6.155 4.320 3.346 0.000 0.208 58 K C 2.072 178.650 176.600 -0.035 0.000 1.048 58 K CA 1.598 57.850 56.287 -0.059 0.000 0.928 58 K CB -0.179 32.279 32.500 -0.071 0.000 0.713 58 K HN 0.166 nan 8.250 nan 0.000 0.442 59 C N 0.067 119.315 119.300 -0.086 0.000 2.432 59 C HA -0.093 6.374 4.460 3.346 0.000 0.277 59 C C 2.329 177.404 174.990 0.142 0.000 1.249 59 C CA 0.300 59.309 59.018 -0.015 0.000 1.725 59 C CB -1.170 26.534 27.740 -0.060 0.000 2.028 59 C HN 0.669 nan 8.230 nan 0.000 0.477 60 W N 1.485 122.799 121.300 0.024 0.000 2.321 60 W HA -0.122 6.544 4.660 3.344 0.000 0.306 60 W C 2.363 178.839 176.519 -0.072 0.000 1.217 60 W CA 1.199 58.545 57.345 0.003 0.000 1.257 60 W CB -1.241 28.243 29.460 0.040 0.000 1.145 60 W HN 0.422 nan 8.180 nan 0.000 0.509 61 K N -0.197 120.311 120.400 0.181 0.000 2.097 61 K HA -0.125 6.203 4.320 3.346 0.000 0.205 61 K C 2.101 178.711 176.600 0.017 0.000 1.050 61 K CA 1.243 57.566 56.287 0.060 0.000 0.938 61 K CB -0.667 31.857 32.500 0.040 0.000 0.718 61 K HN 0.097 nan 8.250 nan 0.000 0.442 62 L N 0.273 121.512 121.223 0.026 0.000 2.056 62 L HA -0.138 6.209 4.340 3.346 0.000 0.207 62 L C 2.421 179.279 176.870 -0.019 0.000 1.078 62 L CA 1.122 55.963 54.840 0.002 0.000 0.749 62 L CB -0.317 41.748 42.059 0.010 0.000 0.901 62 L HN 0.209 nan 8.230 nan 0.000 0.433 63 M N -0.429 119.171 119.600 0.001 0.000 2.080 63 M HA -0.242 6.246 4.480 3.346 0.000 0.260 63 M C 1.848 178.081 176.300 -0.113 0.000 1.068 63 M CA 1.667 56.931 55.300 -0.061 0.000 1.109 63 M CB -0.561 32.041 32.600 0.004 0.000 1.342 63 M HN 0.218 nan 8.290 nan 0.000 0.405 64 D N 0.302 120.642 120.400 -0.100 0.000 2.149 64 D HA -0.171 6.477 4.640 3.346 0.000 0.198 64 D C 1.833 178.056 176.300 -0.129 0.000 0.990 64 D CA 1.325 55.243 54.000 -0.138 0.000 0.839 64 D CB -0.320 40.398 40.800 -0.137 0.000 0.948 64 D HN 0.344 nan 8.370 nan 0.000 0.460 65 K N 0.894 121.231 120.400 -0.105 0.000 2.057 65 K HA -0.096 6.231 4.320 3.346 0.000 0.207 65 K C 1.972 178.474 176.600 -0.164 0.000 1.049 65 K CA 0.786 57.004 56.287 -0.116 0.000 0.931 65 K CB -0.078 32.372 32.500 -0.084 0.000 0.714 65 K HN -0.099 nan 8.250 nan 0.000 0.440 66 V N 0.463 120.282 119.914 -0.157 0.000 2.332 66 V HA -0.239 5.889 4.120 3.346 0.000 0.248 66 V C 2.271 178.232 176.094 -0.222 0.000 1.055 66 V CA 1.689 63.874 62.300 -0.192 0.000 1.038 66 V CB -0.290 31.433 31.823 -0.165 0.000 0.651 66 V HN 0.194 nan 8.190 nan 0.000 0.450 67 V N -0.001 119.793 119.914 -0.199 0.000 2.343 67 V HA -0.258 5.870 4.120 3.346 0.000 0.247 67 V C 2.610 178.601 176.094 -0.173 0.000 1.051 67 V CA 2.074 64.260 62.300 -0.189 0.000 1.036 67 V CB -0.785 30.928 31.823 -0.182 0.000 0.654 67 V HN 0.502 nan 8.190 nan 0.000 0.451 68 R N -0.292 120.106 120.500 -0.169 0.000 2.096 68 R HA -0.117 6.231 4.340 3.346 0.000 0.235 68 R C 2.273 178.461 176.300 -0.186 0.000 1.127 68 R CA 1.389 57.399 56.100 -0.151 0.000 0.968 68 R CB -0.492 29.730 30.300 -0.129 0.000 0.861 68 R HN 0.419 nan 8.270 nan 0.000 0.440 69 L N -0.152 120.887 121.223 -0.308 0.000 2.046 69 L HA -0.197 6.151 4.340 3.346 0.000 0.208 69 L C 2.355 179.001 176.870 -0.373 0.000 1.077 69 L CA 0.939 55.458 54.840 -0.534 0.000 0.747 69 L CB -0.397 40.952 42.059 -1.184 0.000 0.896 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 C N -0.574 118.583 119.300 -0.238 0.000 2.491 70 C HA -0.061 6.407 4.460 3.346 0.000 0.277 70 C C 2.535 177.542 174.990 0.027 0.000 1.455 70 C CA 0.282 59.305 59.018 0.008 0.000 1.758 70 C CB -1.018 26.723 27.740 0.002 0.000 1.745 70 C HN 0.515 nan 8.230 nan 0.000 0.558 71 Q N 0.330 120.112 119.800 -0.029 0.000 2.424 71 Q HA 0.042 6.389 4.340 3.346 0.000 0.204 71 Q C 0.708 176.718 176.000 0.016 0.000 0.933 71 Q CA -0.137 55.660 55.803 -0.009 0.000 0.929 71 Q CB -0.073 28.639 28.738 -0.044 0.000 1.037 71 Q HN 0.548 nan 8.270 nan 0.000 0.511 72 N N 1.974 120.692 118.700 0.030 0.000 2.301 72 N HA -0.079 6.669 4.740 3.346 0.000 0.267 72 N C -2.002 173.518 175.510 0.016 0.000 1.304 72 N CA -0.581 52.482 53.050 0.022 0.000 0.851 72 N CB 0.960 39.494 38.487 0.078 0.000 1.070 72 N HN -0.037 nan 8.380 nan 0.000 0.483 73 P HA -0.083 nan 4.420 nan 0.000 0.222 73 P C 0.706 177.989 177.300 -0.030 0.000 1.147 73 P CA 1.323 64.415 63.100 -0.013 0.000 0.790 73 P CB 0.293 31.977 31.700 -0.027 0.000 0.780 74 K N -0.791 119.534 120.400 -0.126 0.000 2.209 74 K HA -0.061 6.267 4.320 3.346 0.000 0.204 74 K C 1.920 178.538 176.600 0.030 0.000 1.048 74 K CA 0.856 57.032 56.287 -0.184 0.000 0.940 74 K CB -0.540 31.599 32.500 -0.603 0.000 0.729 74 K HN 0.177 nan 8.250 nan 0.000 0.451 75 L N 0.155 121.479 121.223 0.168 0.000 2.093 75 L HA -0.069 6.279 4.340 3.346 0.000 0.208 75 L C 0.918 177.892 176.870 0.173 0.000 1.085 75 L CA 0.634 55.652 54.840 0.297 0.000 0.755 75 L CB -0.393 41.870 42.059 0.340 0.000 0.904 75 L HN 0.288 nan 8.230 nan 0.000 0.435 76 A N 0.247 123.141 122.820 0.123 0.000 2.791 76 A HA -0.205 6.123 4.320 3.346 0.000 0.292 76 A C 0.356 178.008 177.584 0.112 0.000 1.487 76 A CA 0.148 52.241 52.037 0.094 0.000 0.760 76 A CB -2.450 16.592 19.000 0.070 0.000 1.031 76 A HN 0.305 nan 8.150 nan 0.000 0.503 77 L N -0.265 121.053 121.223 0.158 0.000 2.525 77 L HA 0.061 6.409 4.340 3.346 0.000 0.278 77 L C 1.103 178.054 176.870 0.136 0.000 1.218 77 L CA 0.654 55.611 54.840 0.196 0.000 0.878 77 L CB 0.303 42.547 42.059 0.309 0.000 1.127 77 L HN 0.410 nan 8.230 nan 0.000 0.492 78 K N 2.405 122.843 120.400 0.062 0.000 2.205 78 K HA 0.097 6.425 4.320 3.346 0.000 0.279 78 K C 0.128 176.529 176.600 -0.332 0.000 1.027 78 K CA -0.647 55.597 56.287 -0.072 0.000 0.932 78 K CB 0.673 33.152 32.500 -0.035 0.000 1.032 78 K HN 0.367 nan 8.250 nan 0.000 0.466 79 N N 2.545 120.916 118.700 -0.548 0.000 2.549 79 N HA -0.023 6.725 4.740 3.346 0.000 0.267 79 N C -1.510 173.677 175.510 -0.539 0.000 1.182 79 N CA 0.160 52.570 53.050 -1.067 0.000 1.019 79 N CB -0.134 37.915 38.487 -0.730 0.000 1.380 79 N HN 0.606 nan 8.380 nan 0.000 0.505 80 S N 2.659 118.123 115.700 -0.393 0.000 2.548 80 S HA 0.491 6.969 4.470 3.346 0.000 0.278 80 S C -3.237 171.352 174.600 -0.018 0.000 1.150 80 S CA -1.118 56.983 58.200 -0.165 0.000 0.907 80 S CB 1.604 64.723 63.200 -0.136 0.000 1.108 80 S HN 0.089 nan 8.310 nan 0.000 0.459 81 P HA 0.281 nan 4.420 nan 0.000 0.268 81 P C -2.495 174.870 177.300 0.109 0.000 1.204 81 P CA -0.682 62.470 63.100 0.087 0.000 0.768 81 P CB -0.089 31.649 31.700 0.063 0.000 0.842 82 P HA 0.158 nan 4.420 nan 0.000 0.292 82 P C -1.524 175.915 177.300 0.232 0.000 1.287 82 P CA -0.264 62.932 63.100 0.159 0.000 0.800 82 P CB 0.550 32.326 31.700 0.126 0.000 0.945 83 Y N 3.883 124.220 120.300 0.062 0.000 2.464 83 Y HA 0.280 6.837 4.550 3.346 0.000 0.326 83 Y C 1.171 177.100 175.900 0.048 0.000 0.969 83 Y CA -1.229 56.902 58.100 0.052 0.000 1.270 83 Y CB 0.593 39.074 38.460 0.035 0.000 1.103 83 Y HN 0.350 nan 8.280 nan 0.000 0.491 84 I N 3.994 124.539 120.570 -0.041 0.000 2.335 84 I HA -0.290 5.887 4.170 3.346 0.000 0.251 84 I C 1.134 177.039 176.117 -0.354 0.000 1.129 84 I CA 1.299 62.510 61.300 -0.148 0.000 1.402 84 I CB 0.219 38.191 38.000 -0.047 0.000 1.069 84 I HN 0.600 nan 8.210 nan 0.000 0.424 85 L N 0.315 121.118 121.223 -0.701 0.000 2.191 85 L HA -0.227 6.121 4.340 3.346 0.000 0.212 85 L C 1.885 178.457 176.870 -0.497 0.000 1.103 85 L CA 1.708 56.135 54.840 -0.689 0.000 0.769 85 L CB -1.159 40.334 42.059 -0.943 0.000 0.908 85 L HN 0.282 nan 8.230 nan 0.000 0.438 86 D N -1.657 118.459 120.400 -0.473 0.000 2.323 86 D HA 0.035 6.683 4.640 3.346 0.000 0.218 86 D C 2.390 178.653 176.300 -0.063 0.000 0.973 86 D CA 0.381 54.306 54.000 -0.125 0.000 0.890 86 D CB 0.121 40.964 40.800 0.072 0.000 1.011 86 D HN 0.149 nan 8.370 nan 0.000 0.499 87 L N 0.544 121.731 121.223 -0.060 0.000 1.990 87 L HA -0.180 6.168 4.340 3.346 0.000 0.213 87 L C 2.516 179.368 176.870 -0.030 0.000 1.072 87 L CA 1.022 55.863 54.840 0.001 0.000 0.755 87 L CB -0.486 41.597 42.059 0.040 0.000 0.889 87 L HN 0.046 nan 8.230 nan 0.000 0.432 88 L N -0.766 120.374 121.223 -0.139 0.000 1.994 88 L HA -0.159 6.189 4.340 3.346 0.000 0.208 88 L C -0.056 176.796 176.870 -0.030 0.000 1.071 88 L CA 1.477 56.229 54.840 -0.148 0.000 0.745 88 L CB -1.864 40.027 42.059 -0.281 0.000 0.892 88 L HN 0.208 nan 8.230 nan 0.000 0.431 89 P HA -0.142 nan 4.420 nan 0.000 0.216 89 P C 0.848 178.204 177.300 0.093 0.000 1.150 89 P CA 1.341 64.456 63.100 0.025 0.000 0.837 89 P CB -0.010 31.676 31.700 -0.023 0.000 0.786 90 D N -1.607 118.826 120.400 0.056 0.000 2.144 90 D HA -0.095 6.553 4.640 3.346 0.000 0.200 90 D C 1.831 178.196 176.300 0.107 0.000 0.978 90 D CA 1.326 55.369 54.000 0.071 0.000 0.833 90 D CB -0.916 39.921 40.800 0.062 0.000 0.961 90 D HN 0.138 nan 8.370 nan 0.000 0.470 91 T N -0.131 114.505 114.554 0.136 0.000 2.777 91 T HA -0.168 6.190 4.350 3.346 0.000 0.266 91 T C 1.758 176.594 174.700 0.228 0.000 1.040 91 T CA 0.817 63.044 62.100 0.212 0.000 1.141 91 T CB -0.441 68.578 68.868 0.252 0.000 0.868 91 T HN 0.217 nan 8.240 nan 0.000 0.444 92 Y N 2.151 122.481 120.300 0.050 0.000 2.128 92 Y HA -0.221 6.337 4.550 3.346 0.000 0.284 92 Y C 2.604 178.441 175.900 -0.104 0.000 1.154 92 Y CA 1.645 59.689 58.100 -0.094 0.000 1.149 92 Y CB -0.594 37.668 38.460 -0.329 0.000 0.976 92 Y HN 0.045 nan 8.280 nan 0.000 0.505 93 Q N -0.496 119.122 119.800 -0.304 0.000 2.084 93 Q HA -0.224 6.124 4.340 3.346 0.000 0.202 93 Q C 2.400 178.293 176.000 -0.179 0.000 0.978 93 Q CA 2.212 57.801 55.803 -0.356 0.000 0.844 93 Q CB -0.779 27.899 28.738 -0.100 0.000 0.898 93 Q HN 0.729 nan 8.270 nan 0.000 0.426 94 H N -0.773 118.237 119.070 -0.100 0.000 2.428 94 H HA -0.028 6.535 4.556 3.345 0.000 0.296 94 H C 1.791 177.096 175.328 -0.039 0.000 1.062 94 H CA 1.184 57.204 56.048 -0.046 0.000 1.350 94 H CB 0.234 29.996 29.762 -0.001 0.000 1.403 94 H HN 0.251 nan 8.280 nan 0.000 0.533 95 L N 0.133 121.368 121.223 0.020 0.000 2.046 95 L HA -0.176 6.172 4.340 3.346 0.000 0.208 95 L C 2.939 179.848 176.870 0.065 0.000 1.077 95 L CA 1.022 55.929 54.840 0.112 0.000 0.747 95 L CB -0.305 42.026 42.059 0.453 0.000 0.896 95 L HN 0.160 nan 8.230 nan 0.000 0.432 96 R N -0.599 119.852 120.500 -0.082 0.000 2.083 96 R HA -0.161 6.187 4.340 3.346 0.000 0.237 96 R C 2.304 178.539 176.300 -0.110 0.000 1.137 96 R CA 2.051 58.081 56.100 -0.118 0.000 0.951 96 R CB -0.661 29.389 30.300 -0.417 0.000 0.851 96 R HN 0.360 nan 8.270 nan 0.000 0.434 97 T N 1.334 115.778 114.554 -0.185 0.000 2.684 97 T HA -0.145 6.213 4.350 3.346 0.000 0.267 97 T C 1.893 176.495 174.700 -0.164 0.000 1.036 97 T CA 1.411 63.403 62.100 -0.180 0.000 1.148 97 T CB -0.198 68.518 68.868 -0.254 0.000 0.863 97 T HN 0.169 nan 8.240 nan 0.000 0.436 98 I N 0.694 121.111 120.570 -0.255 0.000 2.127 98 I HA -0.170 6.007 4.170 3.346 0.000 0.241 98 I C 2.405 178.516 176.117 -0.010 0.000 1.075 98 I CA 1.335 62.528 61.300 -0.178 0.000 1.334 98 I CB -0.511 37.202 38.000 -0.479 0.000 1.040 98 I HN 0.189 nan 8.210 nan 0.000 0.405 99 L N -0.078 121.124 121.223 -0.036 0.000 2.043 99 L HA -0.289 6.059 4.340 3.346 0.000 0.212 99 L C 2.790 179.701 176.870 0.068 0.000 1.075 99 L CA 1.598 56.459 54.840 0.034 0.000 0.752 99 L CB -0.625 41.486 42.059 0.086 0.000 0.891 99 L HN 0.279 nan 8.230 nan 0.000 0.432 100 S N -0.438 115.282 115.700 0.032 0.000 2.359 100 S HA -0.177 6.300 4.470 3.346 0.000 0.224 100 S C 2.098 176.701 174.600 0.004 0.000 1.035 100 S CA 1.178 59.387 58.200 0.015 0.000 1.018 100 S CB -0.099 63.094 63.200 -0.013 0.000 0.876 100 S HN 0.296 nan 8.310 nan 0.000 0.448 101 R N -0.418 120.081 120.500 -0.001 0.000 2.237 101 R HA 0.011 6.359 4.340 3.346 0.000 0.219 101 R C 0.651 176.809 176.300 -0.237 0.000 1.080 101 R CA 0.842 56.882 56.100 -0.100 0.000 0.995 101 R CB -0.660 29.579 30.300 -0.102 0.000 0.875 101 R HN 0.591 nan 8.270 nan 0.000 0.462 102 Y N 0.378 120.654 120.300 -0.041 0.000 2.658 102 Y HA 0.219 6.777 4.550 3.346 0.000 0.276 102 Y C 0.318 176.201 175.900 -0.028 0.000 1.167 102 Y CA -0.540 57.538 58.100 -0.037 0.000 1.230 102 Y CB 0.318 38.735 38.460 -0.072 0.000 1.144 102 Y HN -0.036 nan 8.280 nan 0.000 0.529 103 E N 0.225 120.462 120.200 0.061 0.000 2.415 103 E HA 0.234 6.591 4.350 3.346 0.000 0.263 103 E C 1.163 177.781 176.600 0.031 0.000 0.995 103 E CA 1.043 57.469 56.400 0.044 0.000 0.915 103 E CB 0.264 29.977 29.700 0.023 0.000 0.951 103 E HN 0.620 nan 8.360 nan 0.000 0.449 104 G N 4.042 112.864 108.800 0.037 0.000 2.184 104 G HA2 -0.334 5.634 3.960 3.346 0.000 0.264 104 G HA3 -0.334 5.634 3.960 3.346 0.000 0.264 104 G C 0.176 175.100 174.900 0.041 0.000 0.975 104 G CA 0.809 45.927 45.100 0.029 0.000 0.642 104 G HN 0.583 nan 8.290 nan 0.000 0.536 105 K N -0.874 119.570 120.400 0.073 0.000 3.209 105 K HA 0.507 6.835 4.320 3.346 0.000 0.202 105 K C 1.451 178.145 176.600 0.156 0.000 1.109 105 K CA -0.693 55.657 56.287 0.106 0.000 0.968 105 K CB 0.266 32.827 32.500 0.103 0.000 0.732 105 K HN 0.070 nan 8.250 nan 0.000 0.450 106 M N 1.154 120.809 119.600 0.092 0.000 2.279 106 M HA -0.104 6.384 4.480 3.346 0.000 0.264 106 M C 2.017 178.325 176.300 0.014 0.000 1.062 106 M CA 1.593 56.920 55.300 0.045 0.000 1.099 106 M CB -0.634 31.980 32.600 0.024 0.000 1.394 106 M HN 0.527 nan 8.290 nan 0.000 0.426 107 E N 0.051 120.268 120.200 0.029 0.000 2.038 107 E HA -0.188 6.170 4.350 3.346 0.000 0.195 107 E C 1.627 178.234 176.600 0.011 0.000 1.000 107 E CA 2.161 58.571 56.400 0.017 0.000 0.803 107 E CB 0.125 29.839 29.700 0.023 0.000 0.750 107 E HN 0.421 nan 8.360 nan 0.000 0.448 108 T N 1.698 116.275 114.554 0.039 0.000 2.665 108 T HA -0.217 6.141 4.350 3.346 0.000 0.268 108 T C 1.800 176.462 174.700 -0.064 0.000 1.035 108 T CA 1.424 63.548 62.100 0.040 0.000 1.151 108 T CB -0.371 68.586 68.868 0.149 0.000 0.862 108 T HN 0.131 nan 8.240 nan 0.000 0.438 109 L N 1.480 122.599 121.223 -0.174 0.000 2.017 109 L HA 0.126 6.474 4.340 3.346 0.000 0.208 109 L C 2.668 179.439 176.870 -0.165 0.000 1.073 109 L CA 2.091 56.655 54.840 -0.461 0.000 0.745 109 L CB -1.288 40.328 42.059 -0.740 0.000 0.894 109 L HN 0.313 nan 8.230 nan 0.000 0.432 110 G N -1.361 107.405 108.800 -0.057 0.000 2.462 110 G HA2 -0.253 5.714 3.960 3.346 0.000 0.220 110 G HA3 -0.253 5.714 3.960 3.346 0.000 0.220 110 G C 1.394 176.305 174.900 0.018 0.000 1.121 110 G CA 0.894 46.008 45.100 0.024 0.000 0.758 110 G HN 0.565 nan 8.290 nan 0.000 0.559 111 E N -0.088 120.104 120.200 -0.012 0.000 2.474 111 E HA 0.030 6.388 4.350 3.346 0.000 0.194 111 E C 0.751 177.332 176.600 -0.033 0.000 1.041 111 E CA -0.520 55.869 56.400 -0.017 0.000 0.874 111 E CB 0.175 29.864 29.700 -0.018 0.000 0.914 111 E HN 0.288 nan 8.360 nan 0.000 0.498 112 N N 2.055 120.725 118.700 -0.049 0.000 2.452 112 N HA -0.096 6.652 4.740 3.346 0.000 0.266 112 N C 0.667 176.175 175.510 -0.003 0.000 1.209 112 N CA 0.353 53.337 53.050 -0.110 0.000 0.929 112 N CB 1.125 39.499 38.487 -0.187 0.000 1.063 112 N HN 0.148 nan 8.380 nan 0.000 0.472 113 E N 3.960 124.150 120.200 -0.016 0.000 2.038 113 E HA -0.285 6.073 4.350 3.346 0.000 0.195 113 E C 1.268 177.895 176.600 0.046 0.000 1.000 113 E CA 1.313 57.724 56.400 0.018 0.000 0.803 113 E CB -0.200 29.530 29.700 0.050 0.000 0.750 113 E HN 0.768 nan 8.360 nan 0.000 0.448 114 Y N -0.037 120.294 120.300 0.052 0.000 2.128 114 Y HA -0.271 6.278 4.550 3.330 0.000 0.284 114 Y C 1.968 178.010 175.900 0.235 0.000 1.154 114 Y CA 2.027 60.218 58.100 0.152 0.000 1.149 114 Y CB -0.529 38.100 38.460 0.282 0.000 0.976 114 Y HN 0.188 nan 8.280 nan 0.000 0.505 115 F N 1.106 121.100 119.950 0.073 0.000 2.134 115 F HA -0.140 6.391 4.527 3.339 0.000 0.299 115 F C 2.326 178.064 175.800 -0.102 0.000 1.097 115 F CA 1.738 59.735 58.000 -0.005 0.000 1.264 115 F CB -0.462 38.574 39.000 0.060 0.000 1.001 115 F HN -0.037 nan 8.300 nan 0.000 0.479 116 R N -0.481 119.955 120.500 -0.106 0.000 2.073 116 R HA -0.139 6.209 4.340 3.346 0.000 0.234 116 R C 2.140 178.270 176.300 -0.283 0.000 1.134 116 R CA 1.741 57.721 56.100 -0.200 0.000 0.952 116 R CB -0.941 29.296 30.300 -0.105 0.000 0.850 116 R HN 0.222 nan 8.270 nan 0.000 0.433 117 V N 0.867 120.586 119.914 -0.324 0.000 2.295 117 V HA -0.256 5.872 4.120 3.346 0.000 0.246 117 V C 1.978 177.839 176.094 -0.389 0.000 1.049 117 V CA 1.822 63.873 62.300 -0.415 0.000 1.024 117 V CB -0.615 30.858 31.823 -0.584 0.000 0.648 117 V HN 0.216 nan 8.190 nan 0.000 0.447 118 F N 0.119 119.699 119.950 -0.616 0.000 2.095 118 F HA -0.238 6.289 4.527 3.335 0.000 0.298 118 F C 2.431 177.986 175.800 -0.407 0.000 1.104 118 F CA 1.956 59.635 58.000 -0.535 0.000 1.232 118 F CB -0.160 38.440 39.000 -0.667 0.000 0.987 118 F HN 0.024 nan 8.300 nan 0.000 0.475 119 M N 0.184 119.542 119.600 -0.404 0.000 2.132 119 M HA -0.194 6.294 4.480 3.346 0.000 0.263 119 M C 2.205 178.303 176.300 -0.337 0.000 1.065 119 M CA 1.613 56.670 55.300 -0.406 0.000 1.122 119 M CB -1.503 30.796 32.600 -0.502 0.000 1.365 119 M HN 0.311 nan 8.290 nan 0.000 0.411 120 E N 0.512 120.535 120.200 -0.295 0.000 2.085 120 E HA -0.252 6.106 4.350 3.346 0.000 0.194 120 E C 1.825 178.296 176.600 -0.216 0.000 0.994 120 E CA 1.656 57.928 56.400 -0.213 0.000 0.801 120 E CB -0.019 29.575 29.700 -0.177 0.000 0.743 120 E HN 0.422 nan 8.360 nan 0.000 0.453 121 N N -0.105 118.423 118.700 -0.287 0.000 2.188 121 N HA -0.156 6.592 4.740 3.346 0.000 0.184 121 N C 1.745 177.079 175.510 -0.292 0.000 1.018 121 N CA 0.765 53.653 53.050 -0.271 0.000 0.858 121 N CB -0.188 38.120 38.487 -0.298 0.000 0.989 121 N HN 0.182 nan 8.380 nan 0.000 0.426 122 L N 0.476 121.448 121.223 -0.417 0.000 2.046 122 L HA -0.029 6.319 4.340 3.346 0.000 0.208 122 L C 2.245 179.064 176.870 -0.085 0.000 1.077 122 L CA 1.653 56.334 54.840 -0.265 0.000 0.747 122 L CB -0.724 41.139 42.059 -0.326 0.000 0.896 122 L HN 0.366 nan 8.230 nan 0.000 0.432 123 M N -0.958 118.569 119.600 -0.121 0.000 2.132 123 M HA -0.254 6.234 4.480 3.346 0.000 0.263 123 M C 2.371 178.645 176.300 -0.044 0.000 1.065 123 M CA 2.006 57.266 55.300 -0.067 0.000 1.122 123 M CB -0.154 32.392 32.600 -0.089 0.000 1.365 123 M HN 0.256 nan 8.290 nan 0.000 0.411 124 K N 0.124 120.479 120.400 -0.074 0.000 2.026 124 K HA -0.169 6.158 4.320 3.346 0.000 0.208 124 K C 1.974 178.547 176.600 -0.044 0.000 1.048 124 K CA 1.389 57.640 56.287 -0.060 0.000 0.929 124 K CB 0.073 32.526 32.500 -0.078 0.000 0.713 124 K HN 0.168 nan 8.250 nan 0.000 0.439 125 K N 0.141 120.501 120.400 -0.067 0.000 2.057 125 K HA -0.105 6.223 4.320 3.346 0.000 0.207 125 K C 2.297 178.985 176.600 0.146 0.000 1.049 125 K CA 1.937 58.175 56.287 -0.081 0.000 0.931 125 K CB -0.677 31.635 32.500 -0.313 0.000 0.714 125 K HN 0.509 nan 8.250 nan 0.000 0.440 126 T N -0.562 114.133 114.554 0.235 0.000 2.708 126 T HA -0.107 6.251 4.350 3.346 0.000 0.266 126 T C 1.906 176.677 174.700 0.118 0.000 1.037 126 T CA 1.093 63.330 62.100 0.228 0.000 1.146 126 T CB -0.135 68.806 68.868 0.122 0.000 0.865 126 T HN 0.162 nan 8.240 nan 0.000 0.435 127 K N 0.978 121.415 120.400 0.061 0.000 2.063 127 K HA -0.176 6.152 4.320 3.346 0.000 0.208 127 K C 2.706 179.333 176.600 0.045 0.000 1.048 127 K CA 1.669 57.978 56.287 0.037 0.000 0.928 127 K CB -0.295 32.211 32.500 0.009 0.000 0.713 127 K HN 0.531 nan 8.250 nan 0.000 0.442 128 Q N 0.502 120.324 119.800 0.037 0.000 2.096 128 Q HA -0.169 6.178 4.340 3.346 0.000 0.204 128 Q C 1.689 177.731 176.000 0.070 0.000 0.982 128 Q CA 2.051 57.868 55.803 0.024 0.000 0.850 128 Q CB 0.004 28.731 28.738 -0.018 0.000 0.901 128 Q HN 0.263 nan 8.270 nan 0.000 0.422 129 T N 0.968 115.602 114.554 0.134 0.000 2.777 129 T HA -0.076 6.282 4.350 3.346 0.000 0.266 129 T C 1.799 176.653 174.700 0.257 0.000 1.040 129 T CA 1.235 63.467 62.100 0.219 0.000 1.141 129 T CB -0.149 68.911 68.868 0.320 0.000 0.868 129 T HN 0.262 nan 8.240 nan 0.000 0.444 130 I N 1.044 121.711 120.570 0.161 0.000 2.226 130 I HA -0.184 5.994 4.170 3.346 0.000 0.245 130 I C 2.761 178.960 176.117 0.137 0.000 1.100 130 I CA 1.018 62.393 61.300 0.125 0.000 1.374 130 I CB -0.362 37.666 38.000 0.046 0.000 1.057 130 I HN 0.218 nan 8.210 nan 0.000 0.413 131 S N 0.747 116.501 115.700 0.091 0.000 2.382 131 S HA -0.180 6.298 4.470 3.346 0.000 0.228 131 S C 2.007 176.642 174.600 0.059 0.000 1.027 131 S CA 1.234 59.470 58.200 0.060 0.000 0.991 131 S CB -0.334 62.883 63.200 0.028 0.000 0.823 131 S HN 0.328 nan 8.310 nan 0.000 0.469 132 L N 0.817 122.080 121.223 0.066 0.000 1.989 132 L HA 0.053 6.401 4.340 3.346 0.000 0.211 132 L C 1.901 178.745 176.870 -0.042 0.000 1.071 132 L CA 1.994 56.831 54.840 -0.005 0.000 0.749 132 L CB -1.239 40.802 42.059 -0.029 0.000 0.890 132 L HN 0.380 nan 8.230 nan 0.000 0.431 133 F N 0.220 120.149 119.950 -0.034 0.000 2.126 133 F HA -0.246 6.288 4.527 3.345 0.000 0.299 133 F C 2.635 178.413 175.800 -0.036 0.000 1.096 133 F CA 2.100 60.072 58.000 -0.045 0.000 1.255 133 F CB -0.412 38.579 39.000 -0.015 0.000 0.997 133 F HN 0.114 nan 8.300 nan 0.000 0.479 134 K N 0.292 120.792 120.400 0.166 0.000 2.097 134 K HA -0.187 6.141 4.320 3.346 0.000 0.205 134 K C 1.753 178.376 176.600 0.039 0.000 1.050 134 K CA 1.691 58.033 56.287 0.091 0.000 0.938 134 K CB -0.046 32.494 32.500 0.067 0.000 0.718 134 K HN 0.189 nan 8.250 nan 0.000 0.442 135 E N -1.219 118.988 120.200 0.011 0.000 2.230 135 E HA -0.001 6.356 4.350 3.346 0.000 0.192 135 E C 1.657 178.228 176.600 -0.047 0.000 0.987 135 E CA 0.807 57.196 56.400 -0.017 0.000 0.841 135 E CB 0.307 29.994 29.700 -0.023 0.000 0.783 135 E HN 0.474 nan 8.360 nan 0.000 0.481 136 G N 0.265 109.014 108.800 -0.087 0.000 2.453 136 G HA2 -0.080 5.888 3.960 3.346 0.000 0.215 136 G HA3 -0.080 5.888 3.960 3.346 0.000 0.215 136 G C 0.372 175.190 174.900 -0.138 0.000 1.147 136 G CA 0.543 45.556 45.100 -0.145 0.000 0.802 136 G HN 0.103 nan 8.290 nan 0.000 0.535 137 K N -1.094 119.247 120.400 -0.097 0.000 1.779 137 K HA -0.286 6.042 4.320 3.346 0.000 0.128 137 K C 1.463 177.992 176.600 -0.118 0.000 1.288 137 K CA 1.676 57.941 56.287 -0.036 0.000 0.398 137 K CB -0.867 31.638 32.500 0.007 0.000 0.609 137 K HN 0.123 nan 8.250 nan 0.000 0.874 138 E N 0.911 121.112 120.200 0.001 0.000 2.265 138 E HA -0.075 6.283 4.350 3.346 0.000 0.196 138 E C 1.687 178.227 176.600 -0.100 0.000 0.996 138 E CA 1.339 57.783 56.400 0.074 0.000 0.832 138 E CB 0.021 29.807 29.700 0.143 0.000 0.756 138 E HN 0.269 nan 8.360 nan 0.000 0.491 139 R N -0.399 120.011 120.500 -0.152 0.000 2.193 139 R HA -0.077 6.271 4.340 3.346 0.000 0.229 139 R C 1.623 177.749 176.300 -0.290 0.000 1.110 139 R CA 0.969 56.970 56.100 -0.164 0.000 0.988 139 R CB -0.146 30.076 30.300 -0.130 0.000 0.871 139 R HN 0.240 nan 8.270 nan 0.000 0.458 140 M N -0.478 118.791 119.600 -0.552 0.000 2.460 140 M HA -0.112 6.376 4.480 3.346 0.000 0.263 140 M C 0.903 176.867 176.300 -0.560 0.000 1.071 140 M CA 1.495 56.371 55.300 -0.708 0.000 1.096 140 M CB -0.373 31.567 32.600 -1.101 0.000 1.408 140 M HN 0.130 nan 8.290 nan 0.000 0.463 141 Y N 0.262 120.539 120.300 -0.039 0.000 2.462 141 Y HA 0.209 6.767 4.550 3.347 0.000 0.261 141 Y C 0.269 176.164 175.900 -0.008 0.000 1.146 141 Y CA -0.766 57.330 58.100 -0.006 0.000 1.283 141 Y CB -0.481 37.989 38.460 0.016 0.000 1.090 141 Y HN 0.277 nan 8.280 nan 0.000 0.526 142 E N 1.828 122.053 120.200 0.042 0.000 2.052 142 E HA 0.142 6.500 4.350 3.346 0.000 0.283 142 E C -0.291 176.309 176.600 0.002 0.000 1.071 142 E CA -0.336 56.079 56.400 0.025 0.000 0.851 142 E CB 0.792 30.492 29.700 -0.000 0.000 1.066 142 E HN 0.258 nan 8.360 nan 0.000 0.396 143 E N 2.797 123.010 120.200 0.021 0.000 2.438 143 E HA -0.145 6.212 4.350 3.346 0.000 0.261 143 E C -0.174 176.422 176.600 -0.006 0.000 1.103 143 E CA 0.758 57.165 56.400 0.011 0.000 0.959 143 E CB 0.243 29.956 29.700 0.022 0.000 0.958 143 E HN 0.656 nan 8.360 nan 0.000 0.447 144 N N -0.565 118.127 118.700 -0.012 0.000 2.955 144 N HA -0.278 6.470 4.740 3.346 0.000 0.230 144 N C -0.593 174.899 175.510 -0.030 0.000 0.891 144 N CA 0.646 53.684 53.050 -0.019 0.000 1.002 144 N CB -1.243 37.234 38.487 -0.016 0.000 1.063 144 N HN 0.477 nan 8.380 nan 0.000 0.601 145 S N -0.122 115.553 115.700 -0.041 0.000 2.603 145 S HA 0.258 6.736 4.470 3.346 0.000 0.268 145 S C 1.142 175.703 174.600 -0.066 0.000 1.317 145 S CA -0.295 57.871 58.200 -0.056 0.000 1.012 145 S CB 2.131 65.286 63.200 -0.076 0.000 0.926 145 S HN 0.198 nan 8.310 nan 0.000 0.539 146 Q N 1.669 121.429 119.800 -0.066 0.000 2.119 146 Q HA 0.116 6.464 4.340 3.346 0.000 0.201 146 Q C -1.087 174.859 176.000 -0.091 0.000 0.972 146 Q CA 1.669 57.432 55.803 -0.067 0.000 0.847 146 Q CB -1.595 27.108 28.738 -0.058 0.000 0.903 146 Q HN 0.662 nan 8.270 nan 0.000 0.433 147 P HA -0.091 nan 4.420 nan 0.000 0.217 147 P C 0.748 177.935 177.300 -0.188 0.000 1.151 147 P CA 1.359 64.363 63.100 -0.160 0.000 0.828 147 P CB -0.003 31.579 31.700 -0.197 0.000 0.788 148 R N 0.502 120.899 120.500 -0.171 0.000 2.092 148 R HA -0.121 6.227 4.340 3.346 0.000 0.231 148 R C 2.288 178.535 176.300 -0.088 0.000 1.119 148 R CA 1.509 57.520 56.100 -0.149 0.000 0.970 148 R CB -1.086 29.149 30.300 -0.108 0.000 0.864 148 R HN -0.140 nan 8.270 nan 0.000 0.440 149 R N 0.859 121.317 120.500 -0.070 0.000 2.096 149 R HA -0.034 6.314 4.340 3.346 0.000 0.235 149 R C 1.426 177.695 176.300 -0.052 0.000 1.127 149 R CA 2.001 58.075 56.100 -0.043 0.000 0.968 149 R CB -0.871 29.406 30.300 -0.039 0.000 0.861 149 R HN 0.340 nan 8.270 nan 0.000 0.440 150 N N 0.457 119.110 118.700 -0.079 0.000 2.166 150 N HA -0.158 6.590 4.740 3.346 0.000 0.186 150 N C 1.526 176.993 175.510 -0.070 0.000 1.019 150 N CA 1.392 54.390 53.050 -0.088 0.000 0.856 150 N CB -0.405 38.021 38.487 -0.102 0.000 0.993 150 N HN 0.235 nan 8.380 nan 0.000 0.426 151 L N 1.153 122.331 121.223 -0.075 0.000 2.056 151 L HA -0.061 6.287 4.340 3.346 0.000 0.207 151 L C 1.910 178.803 176.870 0.039 0.000 1.078 151 L CA 1.661 56.489 54.840 -0.019 0.000 0.749 151 L CB -1.102 40.916 42.059 -0.070 0.000 0.901 151 L HN 0.066 nan 8.230 nan 0.000 0.433 152 T N -0.491 114.078 114.554 0.025 0.000 2.746 152 T HA -0.243 6.115 4.350 3.346 0.000 0.267 152 T C 1.861 176.596 174.700 0.059 0.000 1.039 152 T CA 1.826 63.962 62.100 0.059 0.000 1.142 152 T CB -0.193 68.704 68.868 0.049 0.000 0.866 152 T HN 0.366 nan 8.240 nan 0.000 0.444 153 K N 0.746 121.155 120.400 0.016 0.000 2.057 153 K HA 0.034 6.362 4.320 3.346 0.000 0.206 153 K C 2.208 178.783 176.600 -0.041 0.000 1.050 153 K CA 0.915 57.198 56.287 -0.007 0.000 0.935 153 K CB -0.323 32.105 32.500 -0.120 0.000 0.715 153 K HN 0.242 nan 8.250 nan 0.000 0.439 154 L N 0.847 122.039 121.223 -0.051 0.000 2.042 154 L HA -0.215 6.133 4.340 3.346 0.000 0.210 154 L C 2.420 179.315 176.870 0.042 0.000 1.076 154 L CA 1.513 56.303 54.840 -0.084 0.000 0.749 154 L CB -0.382 41.673 42.059 -0.007 0.000 0.893 154 L HN 0.204 nan 8.230 nan 0.000 0.432 155 S N -0.282 115.524 115.700 0.176 0.000 2.370 155 S HA -0.182 6.296 4.470 3.346 0.000 0.226 155 S C 1.849 176.539 174.600 0.149 0.000 1.033 155 S CA 1.085 59.436 58.200 0.252 0.000 1.011 155 S CB -0.322 62.991 63.200 0.190 0.000 0.852 155 S HN 0.186 nan 8.310 nan 0.000 0.457 156 L N 1.606 122.862 121.223 0.056 0.000 2.056 156 L HA 0.076 6.424 4.340 3.346 0.000 0.207 156 L C 2.006 178.706 176.870 -0.282 0.000 1.078 156 L CA 1.367 56.149 54.840 -0.096 0.000 0.749 156 L CB -1.119 40.961 42.059 0.035 0.000 0.901 156 L HN 0.314 nan 8.230 nan 0.000 0.433 157 I N -1.621 118.886 120.570 -0.105 0.000 2.208 157 I HA -0.356 5.822 4.170 3.346 0.000 0.245 157 I C 2.273 178.336 176.117 -0.090 0.000 1.097 157 I CA 1.185 62.432 61.300 -0.089 0.000 1.363 157 I CB -0.377 37.502 38.000 -0.201 0.000 1.051 157 I HN 0.100 nan 8.210 nan 0.000 0.413 158 F N 0.329 120.294 119.950 0.025 0.000 2.171 158 F HA -0.237 6.299 4.527 3.348 0.000 0.300 158 F C 2.922 178.768 175.800 0.076 0.000 1.090 158 F CA 1.629 59.661 58.000 0.052 0.000 1.293 158 F CB -1.002 38.022 39.000 0.039 0.000 1.013 158 F HN 0.008 nan 8.300 nan 0.000 0.486 159 S N -0.900 114.917 115.700 0.196 0.000 2.356 159 S HA -0.220 6.258 4.470 3.346 0.000 0.223 159 S C 1.950 176.689 174.600 0.231 0.000 1.032 159 S CA 1.631 59.923 58.200 0.153 0.000 1.005 159 S CB -0.516 62.719 63.200 0.060 0.000 0.867 159 S HN 0.550 nan 8.310 nan 0.000 0.449 160 H N -0.028 119.173 119.070 0.219 0.000 2.387 160 H HA 0.012 6.579 4.556 3.351 0.000 0.299 160 H C 2.329 177.795 175.328 0.229 0.000 1.090 160 H CA 1.650 57.840 56.048 0.237 0.000 1.332 160 H CB -0.122 29.781 29.762 0.235 0.000 1.386 160 H HN 0.364 nan 8.280 nan 0.000 0.516 161 M N 0.072 119.880 119.600 0.347 0.000 2.086 161 M HA -0.160 6.327 4.480 3.346 0.000 0.261 161 M C 2.294 178.834 176.300 0.399 0.000 1.067 161 M CA 1.173 56.696 55.300 0.372 0.000 1.116 161 M CB -0.120 32.659 32.600 0.299 0.000 1.348 161 M HN 0.217 nan 8.290 nan 0.000 0.407 162 L N 0.597 122.012 121.223 0.321 0.000 2.046 162 L HA -0.086 6.262 4.340 3.346 0.000 0.208 162 L C 2.498 179.409 176.870 0.068 0.000 1.077 162 L CA 2.129 57.095 54.840 0.211 0.000 0.747 162 L CB -0.901 41.268 42.059 0.184 0.000 0.896 162 L HN 0.211 nan 8.230 nan 0.000 0.432 163 A N -0.921 121.956 122.820 0.095 0.000 1.902 163 A HA -0.262 6.066 4.320 3.346 0.000 0.217 163 A C 2.324 179.644 177.584 -0.440 0.000 1.181 163 A CA 1.800 53.855 52.037 0.030 0.000 0.623 163 A CB -0.734 18.449 19.000 0.304 0.000 0.818 163 A HN 0.623 nan 8.150 nan 0.000 0.443 164 E N -0.591 119.211 120.200 -0.662 0.000 2.038 164 E HA -0.225 6.133 4.350 3.346 0.000 0.195 164 E C 1.958 178.246 176.600 -0.520 0.000 1.000 164 E CA 1.482 57.162 56.400 -1.199 0.000 0.803 164 E CB -0.235 29.241 29.700 -0.373 0.000 0.750 164 E HN 0.437 nan 8.360 nan 0.000 0.448 165 L N 1.568 122.715 121.223 -0.127 0.000 2.043 165 L HA -0.221 6.127 4.340 3.346 0.000 0.212 165 L C 2.118 178.991 176.870 0.007 0.000 1.075 165 L CA 1.932 56.742 54.840 -0.050 0.000 0.752 165 L CB -0.237 41.675 42.059 -0.245 0.000 0.891 165 L HN 0.008 nan 8.230 nan 0.000 0.432 166 K N -1.039 119.265 120.400 -0.160 0.000 2.148 166 K HA -0.044 6.283 4.320 3.346 0.000 0.204 166 K C 1.974 178.552 176.600 -0.037 0.000 1.050 166 K CA 0.983 57.149 56.287 -0.202 0.000 0.942 166 K CB -0.524 31.800 32.500 -0.293 0.000 0.724 166 K HN 0.555 nan 8.250 nan 0.000 0.446 167 G N 1.267 110.011 108.800 -0.094 0.000 2.403 167 G HA2 -0.161 5.807 3.960 3.346 0.000 0.216 167 G HA3 -0.161 5.807 3.960 3.346 0.000 0.216 167 G C 1.380 176.339 174.900 0.098 0.000 1.154 167 G CA 0.356 45.525 45.100 0.114 0.000 0.784 167 G HN 0.062 nan 8.290 nan 0.000 0.538 168 I N -0.563 119.933 120.570 -0.124 0.000 2.852 168 I HA 0.238 6.415 4.170 3.346 0.000 0.264 168 I C 0.347 176.273 176.117 -0.318 0.000 1.179 168 I CA 0.385 61.504 61.300 -0.302 0.000 1.480 168 I CB -0.487 37.122 38.000 -0.651 0.000 1.111 168 I HN 0.012 nan 8.210 nan 0.000 0.441 169 F N 3.477 123.437 119.950 0.015 0.000 2.438 169 F HA 0.338 6.874 4.527 3.348 0.000 0.315 169 F C -2.152 173.760 175.800 0.187 0.000 1.258 169 F CA -2.186 55.893 58.000 0.131 0.000 1.180 169 F CB 0.387 39.508 39.000 0.203 0.000 1.412 169 F HN -0.114 nan 8.300 nan 0.000 0.544 170 P HA 0.071 nan 4.420 nan 0.000 0.271 170 P C 0.397 177.809 177.300 0.185 0.000 1.216 170 P CA 0.488 63.689 63.100 0.168 0.000 0.771 170 P CB 1.611 33.351 31.700 0.067 0.000 0.864 171 S N 1.991 117.821 115.700 0.217 0.000 3.011 171 S HA -0.222 6.255 4.470 3.346 0.000 0.278 171 S C 1.218 175.894 174.600 0.127 0.000 1.300 171 S CA 1.750 60.040 58.200 0.150 0.000 1.248 171 S CB -2.063 61.182 63.200 0.075 0.000 1.517 171 S HN 1.077 nan 8.310 nan 0.000 0.685 172 G N -0.819 108.095 108.800 0.190 0.000 2.194 172 G HA2 -0.230 5.738 3.960 3.346 0.000 0.236 172 G HA3 -0.230 5.738 3.960 3.346 0.000 0.236 172 G C -0.220 174.892 174.900 0.355 0.000 0.987 172 G CA 0.175 45.333 45.100 0.096 0.000 0.635 172 G HN 0.983 nan 8.290 nan 0.000 0.520 173 L N 1.171 122.584 121.223 0.316 0.000 2.322 173 L HA 0.826 7.174 4.340 3.346 0.000 0.279 173 L C 0.302 177.329 176.870 0.261 0.000 1.036 173 L CA -1.560 53.475 54.840 0.324 0.000 0.807 173 L CB 0.799 42.902 42.059 0.073 0.000 1.226 173 L HN 0.201 nan 8.230 nan 0.000 0.433 174 F N 4.200 124.178 119.950 0.046 0.000 2.538 174 F HA 0.224 6.747 4.527 3.328 0.000 0.371 174 F C 0.546 176.176 175.800 -0.282 0.000 1.087 174 F CA 0.464 58.110 58.000 -0.591 0.000 1.250 174 F CB 0.433 39.195 39.000 -0.396 0.000 1.110 174 F HN 0.551 nan 8.300 nan 0.000 0.570 175 Q N 4.820 123.981 119.800 -1.066 0.000 2.063 175 Q HA 0.172 6.520 4.340 3.346 0.000 0.245 175 Q C 1.424 176.910 176.000 -0.857 0.000 0.828 175 Q CA 0.429 55.791 55.803 -0.736 0.000 1.089 175 Q CB 0.949 29.492 28.738 -0.325 0.000 1.232 175 Q HN 1.004 nan 8.270 nan 0.000 0.445 176 G N 1.971 109.753 108.800 -1.697 0.000 2.402 176 G HA2 -0.248 5.720 3.960 3.346 0.000 0.216 176 G HA3 -0.248 5.720 3.960 3.346 0.000 0.216 176 G C 1.007 175.701 174.900 -0.345 0.000 1.162 176 G CA 1.159 45.737 45.100 -0.869 0.000 0.777 176 G HN 0.395 nan 8.290 nan 0.000 0.539 177 D N 0.670 120.875 120.400 -0.325 0.000 2.265 177 D HA -0.111 6.536 4.640 3.346 0.000 0.208 177 D C 1.946 178.245 176.300 -0.001 0.000 0.977 177 D CA 1.566 55.578 54.000 0.019 0.000 0.871 177 D CB -0.904 39.994 40.800 0.162 0.000 0.925 177 D HN 0.458 nan 8.370 nan 0.000 0.485 178 T N -3.920 110.581 114.554 -0.087 0.000 3.182 178 T HA 0.205 6.563 4.350 3.346 0.000 0.277 178 T C 0.216 174.889 174.700 -0.045 0.000 1.013 178 T CA -0.911 61.161 62.100 -0.046 0.000 0.900 178 T CB -0.934 67.892 68.868 -0.069 0.000 1.098 178 T HN 0.020 nan 8.240 nan 0.000 0.543 179 F N 3.764 123.615 119.950 -0.165 0.000 2.629 179 F HA 0.229 6.796 4.527 3.400 0.000 0.377 179 F C 0.895 176.638 175.800 -0.095 0.000 1.101 179 F CA -0.675 57.236 58.000 -0.148 0.000 1.301 179 F CB 0.640 39.533 39.000 -0.177 0.000 1.062 179 F HN 0.092 nan 8.300 nan 0.000 0.583 180 R N 8.268 128.370 120.500 -0.662 0.000 2.215 180 R HA 0.348 6.696 4.340 3.346 0.000 0.337 180 R C -1.040 175.031 176.300 -0.381 0.000 1.010 180 R CA -0.465 55.392 56.100 -0.406 0.000 0.871 180 R CB 0.023 30.108 30.300 -0.359 0.000 1.134 180 R HN 0.768 nan 8.270 nan 0.000 0.477 181 I N 4.003 124.551 120.570 -0.037 0.000 2.496 181 I HA -0.003 6.175 4.170 3.346 0.000 0.285 181 I C 1.499 177.619 176.117 0.005 0.000 1.080 181 I CA -0.024 61.328 61.300 0.086 0.000 1.404 181 I CB 1.745 39.873 38.000 0.213 0.000 1.403 181 I HN 0.658 nan 8.210 nan 0.000 0.539 182 T N 4.041 118.588 114.554 -0.012 0.000 2.737 182 T HA -0.039 6.319 4.350 3.346 0.000 0.265 182 T C 0.736 175.430 174.700 -0.009 0.000 1.038 182 T CA 0.954 63.034 62.100 -0.033 0.000 1.144 182 T CB -0.012 68.829 68.868 -0.046 0.000 0.866 182 T HN 0.331 nan 8.240 nan 0.000 0.434 183 K N 1.919 122.325 120.400 0.010 0.000 2.312 183 K HA 0.541 6.869 4.320 3.346 0.000 0.287 183 K C 1.128 177.737 176.600 0.015 0.000 1.062 183 K CA -0.303 55.999 56.287 0.025 0.000 0.934 183 K CB 0.915 33.450 32.500 0.059 0.000 1.027 183 K HN 0.145 nan 8.250 nan 0.000 0.478 184 A N 3.418 126.243 122.820 0.009 0.000 1.917 184 A HA -0.219 6.109 4.320 3.346 0.000 0.219 184 A C 1.402 178.957 177.584 -0.048 0.000 1.182 184 A CA 1.774 53.809 52.037 -0.004 0.000 0.633 184 A CB -0.169 18.833 19.000 0.004 0.000 0.819 184 A HN 0.673 nan 8.150 nan 0.000 0.448 185 D N -0.325 120.019 120.400 -0.095 0.000 2.178 185 D HA 0.033 6.681 4.640 3.346 0.000 0.202 185 D C 2.197 178.103 176.300 -0.656 0.000 0.974 185 D CA 1.320 55.144 54.000 -0.295 0.000 0.841 185 D CB -0.340 40.314 40.800 -0.243 0.000 0.953 185 D HN 0.443 nan 8.370 nan 0.000 0.478 186 A N 0.984 123.517 122.820 -0.479 0.000 1.897 186 A HA 0.034 6.362 4.320 3.346 0.000 0.215 186 A C 2.299 180.021 177.584 0.230 0.000 1.181 186 A CA 1.810 53.662 52.037 -0.307 0.000 0.620 186 A CB -0.573 18.431 19.000 0.007 0.000 0.821 186 A HN 0.212 nan 8.150 nan 0.000 0.443 187 A N -0.245 122.671 122.820 0.160 0.000 1.933 187 A HA -0.176 6.152 4.320 3.346 0.000 0.218 187 A C 1.975 179.656 177.584 0.161 0.000 1.175 187 A CA 1.905 54.071 52.037 0.214 0.000 0.628 187 A CB -0.498 18.567 19.000 0.109 0.000 0.814 187 A HN 0.653 nan 8.150 nan 0.000 0.444 188 E N -1.186 119.041 120.200 0.044 0.000 2.051 188 E HA -0.194 6.164 4.350 3.346 0.000 0.192 188 E C 1.711 178.317 176.600 0.010 0.000 0.991 188 E CA 1.401 57.807 56.400 0.010 0.000 0.799 188 E CB -0.309 29.372 29.700 -0.032 0.000 0.748 188 E HN 0.586 nan 8.360 nan 0.000 0.449 189 F N 0.586 120.454 119.950 -0.136 0.000 2.095 189 F HA -0.230 6.281 4.527 3.307 0.000 0.298 189 F C 2.046 177.800 175.800 -0.076 0.000 1.104 189 F CA 1.902 59.845 58.000 -0.095 0.000 1.232 189 F CB -0.451 38.501 39.000 -0.080 0.000 0.987 189 F HN 0.249 nan 8.300 nan 0.000 0.475 190 W N 2.155 123.362 121.300 -0.155 0.000 2.358 190 W HA -0.208 4.399 4.660 -0.089 0.000 0.303 190 W C 2.570 178.955 176.519 -0.223 0.000 1.208 190 W CA 2.078 59.288 57.345 -0.224 0.000 1.274 190 W CB -0.639 28.807 29.460 -0.023 0.000 1.138 190 W HN 0.117 nan 8.180 nan 0.000 0.515 191 R N 1.010 121.555 120.500 0.075 0.000 2.073 191 R HA -0.172 6.176 4.340 3.346 0.000 0.234 191 R C 2.395 178.579 176.300 -0.192 0.000 1.134 191 R CA 1.819 57.927 56.100 0.013 0.000 0.952 191 R CB -0.487 29.849 30.300 0.059 0.000 0.850 191 R HN 0.039 nan 8.270 nan 0.000 0.433 192 K N -0.209 120.026 120.400 -0.275 0.000 2.032 192 K HA -0.152 6.175 4.320 3.346 0.000 0.209 192 K C 2.045 178.314 176.600 -0.552 0.000 1.048 192 K CA 1.736 57.816 56.287 -0.345 0.000 0.927 192 K CB -0.131 32.182 32.500 -0.310 0.000 0.712 192 K HN 0.273 nan 8.250 nan 0.000 0.441 193 A N -0.062 122.174 122.820 -0.974 0.000 1.935 193 A HA 0.000 6.328 4.320 3.346 0.000 0.214 193 A C 1.271 178.094 177.584 -1.267 0.000 1.178 193 A CA 0.989 52.200 52.037 -1.376 0.000 0.640 193 A CB -0.005 17.595 19.000 -2.333 0.000 0.825 193 A HN 0.246 nan 8.150 nan 0.000 0.447 194 F N -1.687 117.880 119.950 -0.637 0.000 2.798 194 F HA 0.437 7.083 4.527 3.531 0.000 0.328 194 F C 1.636 177.266 175.800 -0.284 0.000 1.098 194 F CA -0.165 57.503 58.000 -0.552 0.000 1.172 194 F CB -0.130 38.271 39.000 -0.998 0.000 1.072 194 F HN 0.427 nan 8.300 nan 0.000 0.555 195 G N 1.538 110.282 108.800 -0.093 0.000 2.565 195 G HA2 -0.338 5.630 3.960 3.346 0.000 0.295 195 G HA3 -0.338 5.630 3.960 3.346 0.000 0.295 195 G C 0.824 175.827 174.900 0.172 0.000 1.165 195 G CA 0.560 45.678 45.100 0.030 0.000 0.977 195 G HN 0.382 nan 8.290 nan 0.000 0.546 196 E N 1.097 121.410 120.200 0.188 0.000 2.465 196 E HA 0.226 6.584 4.350 3.346 0.000 0.195 196 E C 0.528 177.322 176.600 0.322 0.000 1.028 196 E CA -0.223 56.328 56.400 0.253 0.000 0.899 196 E CB 0.371 30.175 29.700 0.173 0.000 1.032 196 E HN 0.397 nan 8.360 nan 0.000 0.468 197 K N 0.724 121.332 120.400 0.348 0.000 2.469 197 K HA 0.027 6.355 4.320 3.346 0.000 0.274 197 K C 0.998 177.902 176.600 0.506 0.000 0.983 197 K CA 0.449 56.947 56.287 0.352 0.000 0.974 197 K CB 0.703 33.345 32.500 0.237 0.000 0.913 197 K HN -0.106 nan 8.250 nan 0.000 0.493 198 T N 1.748 116.535 114.554 0.388 0.000 3.031 198 T HA 0.156 6.514 4.350 3.346 0.000 0.254 198 T C 0.361 175.267 174.700 0.343 0.000 1.060 198 T CA 0.356 62.633 62.100 0.295 0.000 1.135 198 T CB 0.081 69.120 68.868 0.284 0.000 0.896 198 T HN 0.470 nan 8.240 nan 0.000 0.472 199 I N 1.587 122.376 120.570 0.365 0.000 2.802 199 I HA 0.551 6.729 4.170 3.346 0.000 0.298 199 I C -1.904 174.360 176.117 0.245 0.000 1.176 199 I CA -1.229 60.281 61.300 0.349 0.000 1.025 199 I CB 2.160 40.365 38.000 0.342 0.000 1.243 199 I HN -0.074 nan 8.210 nan 0.000 0.424 200 V N 3.192 123.230 119.914 0.207 0.000 3.007 200 V HA 0.713 6.841 4.120 3.346 0.000 0.311 200 V C -2.869 173.314 176.094 0.149 0.000 1.120 200 V CA -2.248 60.083 62.300 0.051 0.000 0.980 200 V CB 1.419 32.968 31.823 -0.458 0.000 1.033 200 V HN 0.525 nan 8.190 nan 0.000 0.429 201 P HA 0.016 nan 4.420 nan 0.000 0.269 201 P C 0.535 177.798 177.300 -0.061 0.000 1.209 201 P CA -0.008 62.948 63.100 -0.241 0.000 0.776 201 P CB 0.427 32.019 31.700 -0.180 0.000 0.876 202 W N 4.755 125.943 121.300 -0.186 0.000 2.338 202 W HA -0.223 6.431 4.660 3.324 0.000 0.304 202 W C 1.495 178.048 176.519 0.058 0.000 1.212 202 W CA 1.586 58.915 57.345 -0.026 0.000 1.264 202 W CB -0.332 29.091 29.460 -0.060 0.000 1.142 202 W HN 0.365 nan 8.180 nan 0.000 0.512 203 K N 0.597 120.855 120.400 -0.236 0.000 2.057 203 K HA -0.224 6.104 4.320 3.346 0.000 0.207 203 K C 2.563 178.999 176.600 -0.273 0.000 1.049 203 K CA 2.067 58.172 56.287 -0.302 0.000 0.931 203 K CB -0.486 31.963 32.500 -0.085 0.000 0.714 203 K HN 0.063 nan 8.250 nan 0.000 0.440 204 S N -0.373 115.239 115.700 -0.146 0.000 2.387 204 S HA -0.141 6.337 4.470 3.346 0.000 0.226 204 S C 1.787 176.385 174.600 -0.002 0.000 1.026 204 S CA 0.791 58.959 58.200 -0.053 0.000 0.972 204 S CB -0.458 62.742 63.200 -0.000 0.000 0.814 204 S HN 0.440 nan 8.310 nan 0.000 0.477 205 F N 2.937 122.766 119.950 -0.201 0.000 2.075 205 F HA 0.015 6.529 4.527 3.311 0.000 0.297 205 F C 2.540 178.224 175.800 -0.194 0.000 1.113 205 F CA 2.013 59.956 58.000 -0.095 0.000 1.218 205 F CB -0.570 38.335 39.000 -0.158 0.000 0.984 205 F HN 0.151 nan 8.300 nan 0.000 0.472 206 R N 0.289 120.448 120.500 -0.568 0.000 2.083 206 R HA -0.231 6.117 4.340 3.346 0.000 0.237 206 R C 2.240 178.355 176.300 -0.310 0.000 1.137 206 R CA 2.273 58.001 56.100 -0.620 0.000 0.951 206 R CB -0.543 29.237 30.300 -0.867 0.000 0.851 206 R HN 0.459 nan 8.270 nan 0.000 0.434 207 Q N -0.349 119.309 119.800 -0.237 0.000 2.050 207 Q HA -0.140 6.208 4.340 3.346 0.000 0.202 207 Q C 2.210 178.175 176.000 -0.058 0.000 0.980 207 Q CA 1.799 57.538 55.803 -0.108 0.000 0.840 207 Q CB -0.184 28.500 28.738 -0.091 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.424 208 A N 0.777 123.540 122.820 -0.094 0.000 1.908 208 A HA -0.197 6.130 4.320 3.346 0.000 0.218 208 A C 2.044 179.677 177.584 0.082 0.000 1.181 208 A CA 1.313 53.297 52.037 -0.087 0.000 0.627 208 A CB -0.645 18.195 19.000 -0.267 0.000 0.818 208 A HN 0.346 nan 8.150 nan 0.000 0.445 209 L N -0.999 120.185 121.223 -0.066 0.000 2.056 209 L HA -0.128 6.220 4.340 3.346 0.000 0.207 209 L C 2.334 179.168 176.870 -0.061 0.000 1.078 209 L CA 2.719 57.457 54.840 -0.170 0.000 0.749 209 L CB -0.820 40.977 42.059 -0.437 0.000 0.901 209 L HN 0.628 nan 8.230 nan 0.000 0.433 210 H N -0.063 118.941 119.070 -0.111 0.000 2.387 210 H HA -0.180 6.381 4.556 3.342 0.000 0.299 210 H C 1.990 177.295 175.328 -0.038 0.000 1.099 210 H CA 2.186 58.199 56.048 -0.059 0.000 1.315 210 H CB 0.016 29.742 29.762 -0.059 0.000 1.380 210 H HN 0.527 nan 8.280 nan 0.000 0.513 211 E N -0.900 119.257 120.200 -0.072 0.000 2.333 211 E HA -0.088 6.269 4.350 3.346 0.000 0.198 211 E C 1.623 178.148 176.600 -0.124 0.000 1.007 211 E CA 1.045 57.378 56.400 -0.112 0.000 0.845 211 E CB 0.315 29.998 29.700 -0.029 0.000 0.766 211 E HN 0.350 nan 8.360 nan 0.000 0.507 212 V N -0.591 119.252 119.914 -0.119 0.000 3.219 212 V HA 0.034 6.162 4.120 3.346 0.000 0.240 212 V C 0.092 175.922 176.094 -0.439 0.000 1.222 212 V CA 0.310 62.493 62.300 -0.196 0.000 1.181 212 V CB 0.515 32.306 31.823 -0.054 0.000 0.941 212 V HN 0.181 nan 8.190 nan 0.000 0.471 213 H N 0.665 119.615 119.070 -0.201 0.000 2.866 213 H HA 0.367 6.927 4.556 3.340 0.000 0.287 213 H C -2.738 172.500 175.328 -0.150 0.000 1.106 213 H CA -2.379 53.542 56.048 -0.213 0.000 1.396 213 H CB 1.414 30.992 29.762 -0.306 0.000 1.469 213 H HN 0.207 nan 8.280 nan 0.000 0.500 214 P HA 0.025 nan 4.420 nan 0.000 0.264 214 P C 0.217 177.636 177.300 0.198 0.000 1.193 214 P CA 0.390 63.450 63.100 -0.067 0.000 0.763 214 P CB 0.797 32.454 31.700 -0.071 0.000 0.810 215 I N 2.230 123.081 120.570 0.469 0.000 2.359 215 I HA 0.093 6.270 4.170 3.346 0.000 0.294 215 I C 1.252 177.500 176.117 0.220 0.000 0.987 215 I CA 0.112 61.580 61.300 0.281 0.000 1.225 215 I CB 1.324 39.456 38.000 0.219 0.000 1.366 215 I HN 0.301 nan 8.210 nan 0.000 0.466 216 S N 2.841 118.647 115.700 0.176 0.000 2.470 216 S HA 0.018 6.496 4.470 3.346 0.000 0.225 216 S C 0.483 175.141 174.600 0.096 0.000 1.006 216 S CA 0.362 58.640 58.200 0.131 0.000 0.934 216 S CB -0.025 63.240 63.200 0.108 0.000 0.778 216 S HN 0.849 nan 8.310 nan 0.000 0.517 217 S N -1.440 114.320 115.700 0.101 0.000 2.615 217 S HA 0.609 7.086 4.470 3.346 0.000 0.269 217 S C 0.859 175.513 174.600 0.091 0.000 1.161 217 S CA -0.313 57.934 58.200 0.077 0.000 0.817 217 S CB 0.908 64.153 63.200 0.075 0.000 1.131 217 S HN 0.084 nan 8.310 nan 0.000 0.467 218 G N 0.444 109.289 108.800 0.074 0.000 2.418 218 G HA2 -0.026 5.942 3.960 3.346 0.000 0.217 218 G HA3 -0.026 5.942 3.960 3.346 0.000 0.217 218 G C 1.101 176.066 174.900 0.109 0.000 1.158 218 G CA 0.794 45.947 45.100 0.089 0.000 0.771 218 G HN 0.648 nan 8.290 nan 0.000 0.545 219 L N 0.018 121.297 121.223 0.094 0.000 2.141 219 L HA -0.002 6.346 4.340 3.346 0.000 0.209 219 L C 2.753 179.710 176.870 0.144 0.000 1.094 219 L CA 1.159 56.057 54.840 0.097 0.000 0.763 219 L CB -0.271 41.830 42.059 0.070 0.000 0.908 219 L HN 0.375 nan 8.230 nan 0.000 0.437 220 E N 0.512 120.814 120.200 0.170 0.000 2.077 220 E HA -0.256 6.101 4.350 3.346 0.000 0.193 220 E C 2.207 179.012 176.600 0.341 0.000 0.989 220 E CA 1.249 57.815 56.400 0.276 0.000 0.800 220 E CB 0.033 29.892 29.700 0.264 0.000 0.746 220 E HN 0.455 nan 8.360 nan 0.000 0.452 221 A N 1.045 124.023 122.820 0.264 0.000 1.908 221 A HA -0.200 6.128 4.320 3.346 0.000 0.218 221 A C 2.167 179.896 177.584 0.242 0.000 1.181 221 A CA 1.729 53.962 52.037 0.326 0.000 0.627 221 A CB -0.412 18.798 19.000 0.351 0.000 0.818 221 A HN 0.289 nan 8.150 nan 0.000 0.445 222 M N -0.516 119.170 119.600 0.143 0.000 2.175 222 M HA -0.058 6.430 4.480 3.346 0.000 0.264 222 M C 2.466 178.785 176.300 0.032 0.000 1.063 222 M CA 1.454 56.759 55.300 0.008 0.000 1.119 222 M CB -1.543 31.072 32.600 0.025 0.000 1.377 222 M HN 0.489 nan 8.290 nan 0.000 0.415 223 A N 0.101 123.030 122.820 0.183 0.000 1.930 223 A HA -0.126 6.202 4.320 3.346 0.000 0.217 223 A C 2.217 180.041 177.584 0.400 0.000 1.175 223 A CA 1.207 53.435 52.037 0.319 0.000 0.627 223 A CB -0.777 18.465 19.000 0.405 0.000 0.815 223 A HN 0.417 nan 8.150 nan 0.000 0.443 224 L N 0.087 121.452 121.223 0.235 0.000 2.027 224 L HA -0.087 6.261 4.340 3.346 0.000 0.206 224 L C 2.272 178.979 176.870 -0.272 0.000 1.074 224 L CA 2.644 57.307 54.840 -0.295 0.000 0.745 224 L CB -0.609 41.174 42.059 -0.460 0.000 0.898 224 L HN 0.428 nan 8.230 nan 0.000 0.433 225 K N -1.026 119.116 120.400 -0.430 0.000 2.074 225 K HA -0.225 6.103 4.320 3.346 0.000 0.209 225 K C 2.322 178.709 176.600 -0.355 0.000 1.048 225 K CA 1.722 57.483 56.287 -0.876 0.000 0.926 225 K CB -0.370 31.202 32.500 -1.547 0.000 0.713 225 K HN 0.435 nan 8.250 nan 0.000 0.444 226 S N -0.374 115.241 115.700 -0.142 0.000 2.383 226 S HA -0.121 6.357 4.470 3.346 0.000 0.229 226 S C 1.673 176.411 174.600 0.231 0.000 1.030 226 S CA 1.982 60.228 58.200 0.077 0.000 1.002 226 S CB -0.304 62.989 63.200 0.154 0.000 0.829 226 S HN 0.499 nan 8.310 nan 0.000 0.467 227 T N 1.462 116.132 114.554 0.194 0.000 2.809 227 T HA 0.142 6.500 4.350 3.346 0.000 0.260 227 T C 1.751 176.552 174.700 0.169 0.000 1.039 227 T CA 1.197 63.469 62.100 0.286 0.000 1.141 227 T CB -0.254 68.874 68.868 0.434 0.000 0.869 227 T HN 0.488 nan 8.240 nan 0.000 0.437 228 I N 0.809 121.353 120.570 -0.044 0.000 2.584 228 I HA 0.018 6.196 4.170 3.346 0.000 0.255 228 I C 0.576 176.688 176.117 -0.009 0.000 1.145 228 I CA 0.780 62.026 61.300 -0.089 0.000 1.462 228 I CB 0.233 37.956 38.000 -0.461 0.000 1.102 228 I HN -0.014 nan 8.210 nan 0.000 0.433 229 D N 1.417 121.816 120.400 -0.002 0.000 2.671 229 D HA -0.005 6.643 4.640 3.346 0.000 0.228 229 D C 1.307 177.722 176.300 0.191 0.000 1.102 229 D CA 0.046 54.084 54.000 0.063 0.000 1.044 229 D CB 0.244 41.030 40.800 -0.022 0.000 1.113 229 D HN 0.121 nan 8.370 nan 0.000 0.480 230 L N 1.438 122.776 121.223 0.192 0.000 2.042 230 L HA -0.148 6.200 4.340 3.346 0.000 0.210 230 L C 2.604 179.713 176.870 0.398 0.000 1.076 230 L CA 1.732 56.738 54.840 0.278 0.000 0.749 230 L CB -1.556 40.527 42.059 0.040 0.000 0.893 230 L HN 0.458 nan 8.230 nan 0.000 0.432 231 T N -5.861 108.855 114.554 0.270 0.000 3.148 231 T HA -0.044 6.314 4.350 3.346 0.000 0.253 231 T C 1.090 175.842 174.700 0.087 0.000 1.134 231 T CA 0.364 62.578 62.100 0.190 0.000 1.051 231 T CB -0.906 68.065 68.868 0.172 0.000 0.959 231 T HN 0.293 nan 8.240 nan 0.000 0.525 232 C N 3.347 122.708 119.300 0.103 0.000 4.300 232 C HA -0.107 6.361 4.460 3.346 0.000 0.304 232 C C 1.142 176.129 174.990 -0.005 0.000 1.367 232 C CA 0.610 59.638 59.018 0.016 0.000 2.032 232 C CB -2.918 24.782 27.740 -0.067 0.000 1.285 232 C HN 0.952 nan 8.230 nan 0.000 0.737 233 N N -0.977 117.755 118.700 0.053 0.000 2.197 233 N HA 0.104 6.852 4.740 3.346 0.000 0.228 233 N C 0.157 175.769 175.510 0.170 0.000 1.212 233 N CA 0.596 53.700 53.050 0.090 0.000 0.883 233 N CB 0.127 38.671 38.487 0.095 0.000 1.107 233 N HN 0.573 nan 8.380 nan 0.000 0.519 234 D N -0.643 119.802 120.400 0.074 0.000 3.076 234 D HA -0.214 6.434 4.640 3.346 0.000 0.218 234 D C -1.056 175.211 176.300 -0.056 0.000 1.156 234 D CA 1.021 55.022 54.000 0.001 0.000 0.921 234 D CB -1.554 39.214 40.800 -0.054 0.000 1.113 234 D HN 0.485 nan 8.370 nan 0.000 0.418 235 Y N -0.783 119.586 120.300 0.115 0.000 2.570 235 Y HA 0.562 7.099 4.550 3.311 0.000 0.345 235 Y C 0.553 176.532 175.900 0.131 0.000 1.014 235 Y CA -1.180 57.002 58.100 0.137 0.000 1.063 235 Y CB 1.445 39.971 38.460 0.111 0.000 1.272 235 Y HN -0.221 nan 8.280 nan 0.000 0.477 236 I N 2.088 122.818 120.570 0.266 0.000 2.389 236 I HA 0.276 6.454 4.170 3.346 0.000 0.288 236 I C -0.074 176.197 176.117 0.257 0.000 0.999 236 I CA -0.744 60.639 61.300 0.138 0.000 1.129 236 I CB 1.143 39.026 38.000 -0.194 0.000 1.288 236 I HN 0.636 nan 8.210 nan 0.000 0.444 237 S N 4.840 120.673 115.700 0.223 0.000 2.672 237 S HA 0.367 6.845 4.470 3.346 0.000 0.276 237 S C 1.054 175.592 174.600 -0.103 0.000 1.207 237 S CA -0.576 57.729 58.200 0.175 0.000 1.002 237 S CB 2.204 65.526 63.200 0.203 0.000 0.998 237 S HN 0.425 nan 8.310 nan 0.000 0.542 238 V N 1.475 121.117 119.914 -0.454 0.000 2.469 238 V HA -0.074 6.054 4.120 3.346 0.000 0.251 238 V C 1.722 177.438 176.094 -0.631 0.000 1.064 238 V CA 2.243 63.933 62.300 -1.017 0.000 1.066 238 V CB -1.104 30.096 31.823 -1.038 0.000 0.667 238 V HN 0.881 nan 8.190 nan 0.000 0.461 239 F N 1.324 120.780 119.950 -0.825 0.000 2.113 239 F HA -0.141 6.373 4.527 3.311 0.000 0.297 239 F C 2.304 177.985 175.800 -0.197 0.000 1.103 239 F CA 2.372 59.973 58.000 -0.665 0.000 1.248 239 F CB -0.251 38.413 39.000 -0.559 0.000 0.999 239 F HN 0.242 nan 8.300 nan 0.000 0.475 240 E N -0.492 119.752 120.200 0.073 0.000 2.118 240 E HA -0.250 6.108 4.350 3.346 0.000 0.195 240 E C 2.041 178.663 176.600 0.038 0.000 0.992 240 E CA 1.542 57.969 56.400 0.047 0.000 0.804 240 E CB -0.465 29.314 29.700 0.132 0.000 0.741 240 E HN 0.530 nan 8.360 nan 0.000 0.458 241 F N 1.954 121.851 119.950 -0.089 0.000 2.146 241 F HA -0.177 6.404 4.527 3.424 0.000 0.298 241 F C 1.920 177.790 175.800 0.118 0.000 1.096 241 F CA 1.837 59.886 58.000 0.080 0.000 1.275 241 F CB -0.165 38.904 39.000 0.115 0.000 1.008 241 F HN -0.079 nan 8.300 nan 0.000 0.480 242 D N 0.338 120.731 120.400 -0.013 0.000 2.117 242 D HA -0.204 6.444 4.640 3.346 0.000 0.197 242 D C 2.182 178.376 176.300 -0.176 0.000 0.987 242 D CA 1.745 55.699 54.000 -0.076 0.000 0.829 242 D CB -0.190 40.657 40.800 0.077 0.000 0.961 242 D HN 0.216 nan 8.370 nan 0.000 0.460 243 I N 0.253 120.669 120.570 -0.257 0.000 2.127 243 I HA -0.206 5.972 4.170 3.346 0.000 0.241 243 I C 2.300 178.327 176.117 -0.150 0.000 1.075 243 I CA 1.020 62.157 61.300 -0.273 0.000 1.334 243 I CB -1.445 36.347 38.000 -0.346 0.000 1.040 243 I HN 0.126 nan 8.210 nan 0.000 0.405 244 F N 2.161 122.010 119.950 -0.169 0.000 2.102 244 F HA -0.259 6.279 4.527 3.352 0.000 0.298 244 F C 2.786 178.607 175.800 0.035 0.000 1.105 244 F CA 2.258 60.255 58.000 -0.005 0.000 1.239 244 F CB -0.470 38.532 39.000 0.004 0.000 0.991 244 F HN 0.198 nan 8.300 nan 0.000 0.474 245 T N -1.807 112.738 114.554 -0.015 0.000 2.962 245 T HA -0.097 6.261 4.350 3.346 0.000 0.270 245 T C 2.025 176.693 174.700 -0.054 0.000 1.088 245 T CA 1.035 63.113 62.100 -0.036 0.000 1.127 245 T CB -0.470 68.320 68.868 -0.131 0.000 0.883 245 T HN 0.309 nan 8.240 nan 0.000 0.493 246 R N 0.655 121.083 120.500 -0.120 0.000 2.062 246 R HA 0.226 6.574 4.340 3.346 0.000 0.229 246 R C 2.533 178.720 176.300 -0.189 0.000 1.128 246 R CA 1.141 57.165 56.100 -0.127 0.000 0.960 246 R CB -0.603 29.605 30.300 -0.153 0.000 0.855 246 R HN 0.350 nan 8.270 nan 0.000 0.432 247 L N -0.532 120.478 121.223 -0.356 0.000 2.083 247 L HA -0.121 6.226 4.340 3.346 0.000 0.209 247 L C 1.031 177.589 176.870 -0.519 0.000 1.083 247 L CA 1.200 55.697 54.840 -0.572 0.000 0.752 247 L CB -0.078 41.327 42.059 -1.090 0.000 0.899 247 L HN 0.116 nan 8.230 nan 0.000 0.433 248 F N -0.326 119.490 119.950 -0.223 0.000 2.772 248 F HA 0.167 6.696 4.527 3.338 0.000 0.302 248 F C 1.079 176.809 175.800 -0.116 0.000 1.136 248 F CA -0.966 56.904 58.000 -0.218 0.000 1.322 248 F CB -0.356 38.355 39.000 -0.482 0.000 0.967 248 F HN 0.110 nan 8.300 nan 0.000 0.513 249 Q N 2.036 121.870 119.800 0.056 0.000 2.474 249 Q HA 0.232 6.580 4.340 3.346 0.000 0.256 249 Q C -2.557 173.531 176.000 0.145 0.000 1.048 249 Q CA -1.695 54.176 55.803 0.114 0.000 0.922 249 Q CB -0.067 28.722 28.738 0.086 0.000 1.288 249 Q HN 0.044 nan 8.270 nan 0.000 0.484 250 P HA -0.073 nan 4.420 nan 0.000 0.282 250 P C -0.110 177.318 177.300 0.213 0.000 1.249 250 P CA -0.572 62.640 63.100 0.186 0.000 0.806 250 P CB 0.622 32.420 31.700 0.163 0.000 0.984 251 W N 3.419 124.783 121.300 0.106 0.000 2.325 251 W HA -0.221 6.438 4.660 3.331 0.000 0.299 251 W C 1.524 178.173 176.519 0.215 0.000 1.215 251 W CA 2.590 60.024 57.345 0.149 0.000 1.244 251 W CB -0.928 28.640 29.460 0.180 0.000 1.140 251 W HN 0.439 nan 8.180 nan 0.000 0.523 252 S N 0.508 116.358 115.700 0.251 0.000 2.420 252 S HA -0.212 6.266 4.470 3.346 0.000 0.237 252 S C 1.430 176.085 174.600 0.091 0.000 1.023 252 S CA 1.602 59.908 58.200 0.176 0.000 0.991 252 S CB -0.946 62.357 63.200 0.171 0.000 0.792 252 S HN 0.287 nan 8.310 nan 0.000 0.488 253 S N 0.031 115.741 115.700 0.016 0.000 2.809 253 S HA 0.430 6.908 4.470 3.346 0.000 0.248 253 S C 0.781 175.302 174.600 -0.133 0.000 1.071 253 S CA -0.382 57.808 58.200 -0.017 0.000 1.059 253 S CB 0.125 63.351 63.200 0.043 0.000 0.923 253 S HN 0.247 nan 8.310 nan 0.000 0.516 254 L N 1.761 122.726 121.223 -0.430 0.000 1.991 254 L HA -0.126 6.222 4.340 3.346 0.000 0.221 254 L C 1.942 178.691 176.870 -0.201 0.000 1.079 254 L CA 2.145 56.728 54.840 -0.428 0.000 0.778 254 L CB -0.519 41.000 42.059 -0.901 0.000 0.893 254 L HN 0.551 nan 8.230 nan 0.000 0.437 255 L N -1.525 119.537 121.223 -0.267 0.000 2.240 255 L HA -0.070 6.278 4.340 3.346 0.000 0.211 255 L C 2.694 179.671 176.870 0.179 0.000 1.106 255 L CA 0.607 55.499 54.840 0.087 0.000 0.793 255 L CB -0.466 41.638 42.059 0.074 0.000 0.927 255 L HN 0.277 nan 8.230 nan 0.000 0.446 256 R N 0.218 120.761 120.500 0.073 0.000 2.075 256 R HA -0.115 6.233 4.340 3.346 0.000 0.232 256 R C 2.076 178.471 176.300 0.158 0.000 1.126 256 R CA 1.361 57.520 56.100 0.097 0.000 0.963 256 R CB -0.343 30.002 30.300 0.074 0.000 0.858 256 R HN 0.430 nan 8.270 nan 0.000 0.435 257 N N 0.396 119.216 118.700 0.201 0.000 2.043 257 N HA -0.227 6.520 4.740 3.346 0.000 0.193 257 N C 1.377 176.973 175.510 0.143 0.000 1.037 257 N CA 1.338 54.552 53.050 0.273 0.000 0.851 257 N CB -0.666 37.981 38.487 0.266 0.000 1.027 257 N HN 0.372 nan 8.380 nan 0.000 0.422 258 W N 2.138 123.350 121.300 -0.147 0.000 2.358 258 W HA -0.097 6.586 4.660 3.371 0.000 0.303 258 W C 2.007 178.398 176.519 -0.213 0.000 1.208 258 W CA 1.303 58.351 57.345 -0.494 0.000 1.274 258 W CB -0.746 28.209 29.460 -0.841 0.000 1.138 258 W HN 0.066 nan 8.180 nan 0.000 0.515 259 N N -0.406 118.103 118.700 -0.318 0.000 2.166 259 N HA -0.190 6.558 4.740 3.346 0.000 0.186 259 N C 1.922 177.272 175.510 -0.266 0.000 1.019 259 N CA 2.266 55.023 53.050 -0.487 0.000 0.856 259 N CB -0.437 37.917 38.487 -0.221 0.000 0.993 259 N HN 0.077 nan 8.380 nan 0.000 0.426 260 S N -0.465 115.192 115.700 -0.072 0.000 2.371 260 S HA 0.079 6.557 4.470 3.346 0.000 0.224 260 S C 1.653 176.300 174.600 0.078 0.000 1.029 260 S CA 0.646 58.877 58.200 0.053 0.000 0.978 260 S CB -0.028 63.316 63.200 0.240 0.000 0.833 260 S HN 0.284 nan 8.310 nan 0.000 0.466 261 L N -0.286 120.916 121.223 -0.036 0.000 2.477 261 L HA 0.251 6.599 4.340 3.346 0.000 0.220 261 L C 1.892 178.783 176.870 0.035 0.000 1.106 261 L CA 0.645 55.449 54.840 -0.061 0.000 0.851 261 L CB -0.116 41.780 42.059 -0.272 0.000 0.994 261 L HN 0.320 nan 8.230 nan 0.000 0.462 262 A N -1.368 121.356 122.820 -0.159 0.000 1.865 262 A HA 0.131 6.459 4.320 3.346 0.000 0.204 262 A C 1.849 179.279 177.584 -0.258 0.000 1.791 262 A CA 0.201 52.016 52.037 -0.371 0.000 1.067 262 A CB -0.260 18.307 19.000 -0.722 0.000 1.069 262 A HN -0.092 nan 8.150 nan 0.000 0.556 263 V N 1.603 121.190 119.914 -0.545 0.000 2.287 263 V HA -0.194 5.934 4.120 3.346 0.000 0.248 263 V C 2.502 178.494 176.094 -0.170 0.000 1.053 263 V CA 2.606 64.646 62.300 -0.433 0.000 1.027 263 V CB -0.987 30.407 31.823 -0.715 0.000 0.646 263 V HN 0.804 nan 8.190 nan 0.000 0.447 264 T N -4.185 110.292 114.554 -0.128 0.000 3.044 264 T HA 0.130 6.487 4.350 3.346 0.000 0.260 264 T C 0.547 175.243 174.700 -0.006 0.000 1.019 264 T CA -0.239 61.826 62.100 -0.059 0.000 0.921 264 T CB -0.226 68.597 68.868 -0.074 0.000 1.053 264 T HN 0.442 nan 8.240 nan 0.000 0.533 265 H N 2.713 121.768 119.070 -0.024 0.000 2.604 265 H HA 0.314 6.878 4.556 3.347 0.000 0.306 265 H C -2.046 173.277 175.328 -0.008 0.000 1.075 265 H CA -2.043 54.022 56.048 0.028 0.000 1.357 265 H CB 2.174 32.015 29.762 0.132 0.000 1.426 265 H HN -0.005 nan 8.280 nan 0.000 0.470 266 P HA -0.030 nan 4.420 nan 0.000 0.226 266 P C 1.379 178.666 177.300 -0.021 0.000 1.153 266 P CA 0.966 64.070 63.100 0.007 0.000 0.777 266 P CB 0.211 31.873 31.700 -0.064 0.000 0.794 267 G N -1.746 107.134 108.800 0.133 0.000 2.511 267 G HA2 -0.175 5.792 3.960 3.346 0.000 0.217 267 G HA3 -0.175 5.792 3.960 3.346 0.000 0.217 267 G C 0.144 174.471 174.900 -0.954 0.000 1.133 267 G CA -0.025 44.848 45.100 -0.378 0.000 0.792 267 G HN 0.248 nan 8.290 nan 0.000 0.539 268 Y N 1.618 121.324 120.300 -0.991 0.000 2.442 268 Y HA 0.479 7.036 4.550 3.345 0.000 0.330 268 Y C -0.133 175.543 175.900 -0.374 0.000 1.129 268 Y CA -0.911 56.612 58.100 -0.962 0.000 1.365 268 Y CB 0.591 38.843 38.460 -0.346 0.000 1.233 268 Y HN -0.128 nan 8.280 nan 0.000 0.529 269 M N 7.234 126.238 119.600 -0.993 0.000 2.018 269 M HA 0.393 6.881 4.480 3.346 0.000 0.311 269 M C -0.333 175.500 176.300 -0.778 0.000 0.928 269 M CA -0.702 54.194 55.300 -0.672 0.000 0.911 269 M CB 0.685 33.085 32.600 -0.333 0.000 1.447 269 M HN 0.810 nan 8.290 nan 0.000 0.407 270 A N 2.384 124.788 122.820 -0.693 0.000 2.425 270 A HA 0.568 6.895 4.320 3.346 0.000 0.249 270 A C 0.055 177.676 177.584 0.062 0.000 1.084 270 A CA -0.048 51.833 52.037 -0.260 0.000 0.781 270 A CB -0.268 18.836 19.000 0.173 0.000 1.019 270 A HN 0.800 nan 8.150 nan 0.000 0.490 271 F N -0.829 119.140 119.950 0.030 0.000 3.004 271 F HA -0.177 6.355 4.527 3.342 0.000 0.264 271 F C 0.051 175.863 175.800 0.019 0.000 0.979 271 F CA 0.534 58.573 58.000 0.065 0.000 0.896 271 F CB -1.503 37.534 39.000 0.061 0.000 0.813 271 F HN 0.448 nan 8.300 nan 0.000 0.804 272 L N 0.051 121.332 121.223 0.097 0.000 2.334 272 L HA 0.694 7.042 4.340 3.346 0.000 0.273 272 L C 0.617 177.537 176.870 0.084 0.000 1.013 272 L CA -0.169 54.710 54.840 0.065 0.000 0.816 272 L CB 1.799 43.853 42.059 -0.007 0.000 1.278 272 L HN 0.208 nan 8.230 nan 0.000 0.431 273 T N -0.818 113.793 114.554 0.094 0.000 2.936 273 T HA 0.210 6.568 4.350 3.346 0.000 0.282 273 T C 1.018 175.803 174.700 0.142 0.000 1.003 273 T CA -0.145 62.034 62.100 0.130 0.000 1.005 273 T CB 0.460 69.411 68.868 0.138 0.000 1.097 273 T HN 0.526 nan 8.240 nan 0.000 0.532 274 Y N 0.983 121.320 120.300 0.061 0.000 2.081 274 Y HA -0.232 6.325 4.550 3.345 0.000 0.280 274 Y C 2.051 177.976 175.900 0.042 0.000 1.163 274 Y CA 2.349 60.482 58.100 0.055 0.000 1.135 274 Y CB -0.379 38.112 38.460 0.051 0.000 0.970 274 Y HN 0.697 nan 8.280 nan 0.000 0.498 275 D N -0.019 120.562 120.400 0.303 0.000 2.144 275 D HA -0.156 6.492 4.640 3.346 0.000 0.200 275 D C 1.975 178.312 176.300 0.061 0.000 0.978 275 D CA 1.636 55.748 54.000 0.187 0.000 0.833 275 D CB -0.279 40.618 40.800 0.162 0.000 0.961 275 D HN 0.586 nan 8.370 nan 0.000 0.470 276 E N 0.216 120.449 120.200 0.055 0.000 2.110 276 E HA -0.102 6.256 4.350 3.346 0.000 0.193 276 E C 2.235 178.828 176.600 -0.012 0.000 0.988 276 E CA 0.426 56.839 56.400 0.022 0.000 0.804 276 E CB 0.166 29.885 29.700 0.031 0.000 0.745 276 E HN 0.072 nan 8.360 nan 0.000 0.458 277 V N 1.510 121.400 119.914 -0.039 0.000 2.358 277 V HA -0.271 5.857 4.120 3.346 0.000 0.246 277 V C 2.371 178.415 176.094 -0.083 0.000 1.047 277 V CA 1.871 64.131 62.300 -0.066 0.000 1.035 277 V CB -0.350 31.410 31.823 -0.105 0.000 0.658 277 V HN 0.188 nan 8.190 nan 0.000 0.452 278 K N 0.207 120.525 120.400 -0.137 0.000 2.063 278 K HA -0.185 6.143 4.320 3.346 0.000 0.208 278 K C 2.137 178.706 176.600 -0.051 0.000 1.048 278 K CA 1.639 57.862 56.287 -0.106 0.000 0.928 278 K CB -0.346 32.095 32.500 -0.099 0.000 0.713 278 K HN 0.432 nan 8.250 nan 0.000 0.442 279 A N 1.117 123.918 122.820 -0.033 0.000 1.930 279 A HA -0.150 6.178 4.320 3.346 0.000 0.217 279 A C 2.134 179.691 177.584 -0.044 0.000 1.175 279 A CA 1.461 53.479 52.037 -0.031 0.000 0.627 279 A CB -0.491 18.500 19.000 -0.016 0.000 0.815 279 A HN 0.362 nan 8.150 nan 0.000 0.443 280 R N -0.587 119.896 120.500 -0.028 0.000 2.115 280 R HA 0.085 6.433 4.340 3.346 0.000 0.226 280 R C 1.641 177.944 176.300 0.005 0.000 1.100 280 R CA 0.963 57.053 56.100 -0.017 0.000 0.980 280 R CB -0.239 30.068 30.300 0.013 0.000 0.875 280 R HN 0.516 nan 8.270 nan 0.000 0.445 281 L N 0.473 121.719 121.223 0.038 0.000 2.418 281 L HA -0.048 6.300 4.340 3.346 0.000 0.218 281 L C 2.285 179.163 176.870 0.013 0.000 1.125 281 L CA 0.288 55.203 54.840 0.124 0.000 0.835 281 L CB -0.156 41.971 42.059 0.114 0.000 0.953 281 L HN 0.203 nan 8.230 nan 0.000 0.454 282 Q N 1.919 121.679 119.800 -0.066 0.000 2.152 282 Q HA -0.259 6.089 4.340 3.346 0.000 0.206 282 Q C 2.011 177.892 176.000 -0.198 0.000 0.985 282 Q CA 2.078 57.815 55.803 -0.111 0.000 0.863 282 Q CB -0.175 28.507 28.738 -0.093 0.000 0.904 282 Q HN 0.563 nan 8.270 nan 0.000 0.422 283 K N -1.412 118.782 120.400 -0.343 0.000 2.442 283 K HA -0.106 6.222 4.320 3.346 0.000 0.198 283 K C 0.197 176.431 176.600 -0.610 0.000 1.044 283 K CA 1.065 57.038 56.287 -0.523 0.000 0.948 283 K CB -0.129 31.951 32.500 -0.701 0.000 0.762 283 K HN 0.185 nan 8.250 nan 0.000 0.472 284 F N 0.293 120.220 119.950 -0.039 0.000 2.708 284 F HA 0.280 6.815 4.527 3.346 0.000 0.300 284 F C 1.206 176.972 175.800 -0.058 0.000 1.118 284 F CA -1.238 56.746 58.000 -0.025 0.000 1.307 284 F CB 0.010 39.021 39.000 0.020 0.000 0.986 284 F HN -0.086 nan 8.300 nan 0.000 0.522 285 I N 0.252 120.776 120.570 -0.076 0.000 2.423 285 I HA -0.264 5.914 4.170 3.346 0.000 0.254 285 I C 2.065 178.036 176.117 -0.244 0.000 1.151 285 I CA 1.715 62.903 61.300 -0.186 0.000 1.421 285 I CB -0.284 37.533 38.000 -0.304 0.000 1.079 285 I HN 0.176 nan 8.210 nan 0.000 0.431 286 H N -0.109 119.010 119.070 0.082 0.000 2.524 286 H HA 0.241 6.806 4.556 3.347 0.000 0.280 286 H C 0.488 175.872 175.328 0.094 0.000 1.018 286 H CA 0.067 56.159 56.048 0.074 0.000 1.165 286 H CB -0.223 29.566 29.762 0.046 0.000 1.411 286 H HN 0.252 nan 8.280 nan 0.000 0.569 287 K N 2.207 122.713 120.400 0.177 0.000 2.562 287 K HA 0.251 6.579 4.320 3.346 0.000 0.206 287 K C -2.912 173.828 176.600 0.234 0.000 1.033 287 K CA -2.020 54.361 56.287 0.157 0.000 1.029 287 K CB 0.977 33.530 32.500 0.089 0.000 1.393 287 K HN -0.081 nan 8.250 nan 0.000 0.539 288 P HA -0.011 nan 4.420 nan 0.000 0.264 288 P C 0.574 178.134 177.300 0.434 0.000 1.183 288 P CA 1.006 64.286 63.100 0.300 0.000 0.763 288 P CB 0.824 32.671 31.700 0.244 0.000 0.807 289 G N 1.428 110.508 108.800 0.467 0.000 2.194 289 G HA2 -0.226 5.742 3.960 3.346 0.000 0.236 289 G HA3 -0.226 5.742 3.960 3.346 0.000 0.236 289 G C 0.319 175.582 174.900 0.606 0.000 0.987 289 G CA -0.073 45.307 45.100 0.466 0.000 0.635 289 G HN 0.581 nan 8.290 nan 0.000 0.520 290 S N 0.414 116.467 115.700 0.588 0.000 2.562 290 S HA 0.596 7.073 4.470 3.346 0.000 0.281 290 S C -0.240 174.662 174.600 0.502 0.000 1.333 290 S CA 0.709 59.166 58.200 0.430 0.000 1.052 290 S CB 0.565 63.866 63.200 0.169 0.000 0.884 290 S HN 1.361 nan 8.310 nan 0.000 0.506 291 Y N 0.393 120.832 120.300 0.232 0.000 2.624 291 Y HA 0.790 7.347 4.550 3.345 0.000 0.334 291 Y C -1.142 174.838 175.900 0.133 0.000 1.155 291 Y CA -1.524 56.714 58.100 0.230 0.000 1.046 291 Y CB 0.887 39.501 38.460 0.257 0.000 1.316 291 Y HN 0.616 nan 8.280 nan 0.000 0.457 292 I N 0.283 120.911 120.570 0.096 0.000 3.195 292 I HA 0.900 7.078 4.170 3.346 0.000 0.313 292 I C -1.794 174.404 176.117 0.134 0.000 1.237 292 I CA -1.425 59.818 61.300 -0.095 0.000 0.963 292 I CB 2.816 40.734 38.000 -0.137 0.000 1.278 292 I HN 0.787 nan 8.210 nan 0.000 0.460 293 F N 0.655 120.598 119.950 -0.011 0.000 2.626 293 F HA 0.918 7.451 4.527 3.344 0.000 0.311 293 F C -0.716 175.193 175.800 0.180 0.000 1.088 293 F CA -0.772 57.264 58.000 0.061 0.000 0.949 293 F CB 1.650 40.618 39.000 -0.053 0.000 1.322 293 F HN 0.904 nan 8.300 nan 0.000 0.461 294 R N 0.674 121.503 120.500 0.548 0.000 2.741 294 R HA 0.653 7.000 4.340 3.346 0.000 0.274 294 R C -2.262 174.253 176.300 0.359 0.000 1.029 294 R CA -1.192 55.142 56.100 0.390 0.000 0.880 294 R CB 0.950 31.311 30.300 0.102 0.000 1.264 294 R HN 0.603 nan 8.270 nan 0.000 0.465 295 L N 1.722 122.981 121.223 0.060 0.000 2.455 295 L HA 0.190 6.538 4.340 3.346 0.000 0.272 295 L C 0.637 177.503 176.870 -0.007 0.000 1.174 295 L CA 0.614 55.350 54.840 -0.172 0.000 0.869 295 L CB 1.234 43.148 42.059 -0.242 0.000 1.130 295 L HN 0.722 nan 8.230 nan 0.000 0.474 296 S N 2.296 117.987 115.700 -0.016 0.000 2.549 296 S HA 0.004 6.481 4.470 3.346 0.000 0.286 296 S C 1.325 175.975 174.600 0.083 0.000 1.314 296 S CA -0.195 58.045 58.200 0.065 0.000 1.062 296 S CB 0.381 63.615 63.200 0.056 0.000 0.865 296 S HN 0.870 nan 8.310 nan 0.000 0.498 297 C N 3.180 122.564 119.300 0.140 0.000 2.590 297 C HA 0.217 6.685 4.460 3.346 0.000 0.272 297 C C 2.327 177.414 174.990 0.162 0.000 1.338 297 C CA 0.648 59.780 59.018 0.189 0.000 1.746 297 C CB -1.726 26.123 27.740 0.183 0.000 2.020 297 C HN 0.972 nan 8.230 nan 0.000 0.531 298 T N -2.057 112.568 114.554 0.120 0.000 3.037 298 T HA 0.227 6.584 4.350 3.346 0.000 0.252 298 T C 1.037 175.790 174.700 0.088 0.000 1.073 298 T CA 0.162 62.323 62.100 0.102 0.000 1.091 298 T CB -0.313 68.600 68.868 0.074 0.000 0.935 298 T HN 0.623 nan 8.240 nan 0.000 0.488 299 R N 1.219 121.762 120.500 0.071 0.000 2.724 299 R HA 0.429 6.776 4.340 3.346 0.000 0.284 299 R C -1.267 175.035 176.300 0.004 0.000 1.481 299 R CA -0.749 55.378 56.100 0.045 0.000 1.652 299 R CB 0.469 30.793 30.300 0.039 0.000 1.175 299 R HN 0.158 nan 8.270 nan 0.000 0.613 300 L N 0.986 122.223 121.223 0.023 0.000 2.499 300 L HA 0.142 6.490 4.340 3.346 0.000 0.273 300 L C 1.326 178.102 176.870 -0.157 0.000 1.195 300 L CA 1.576 56.383 54.840 -0.055 0.000 0.882 300 L CB 0.677 42.756 42.059 0.033 0.000 1.133 300 L HN 0.857 nan 8.230 nan 0.000 0.483 301 G N 2.754 111.398 108.800 -0.260 0.000 2.218 301 G HA2 -0.168 5.800 3.960 3.346 0.000 0.216 301 G HA3 -0.168 5.800 3.960 3.346 0.000 0.216 301 G C 0.268 174.969 174.900 -0.332 0.000 0.994 301 G CA -0.063 44.858 45.100 -0.298 0.000 0.637 301 G HN 0.555 nan 8.290 nan 0.000 0.505 302 Q N -1.095 118.533 119.800 -0.287 0.000 2.351 302 Q HA 0.582 6.930 4.340 3.346 0.000 0.273 302 Q C -0.924 174.906 176.000 -0.285 0.000 1.077 302 Q CA -0.962 54.706 55.803 -0.225 0.000 0.843 302 Q CB 1.696 30.403 28.738 -0.052 0.000 1.367 302 Q HN 0.305 nan 8.270 nan 0.000 0.449 303 W N 0.528 121.789 121.300 -0.064 0.000 2.376 303 W HA 0.564 7.235 4.660 3.353 0.000 0.322 303 W C -0.199 176.335 176.519 0.025 0.000 1.160 303 W CA -0.442 56.883 57.345 -0.034 0.000 1.218 303 W CB 1.242 30.637 29.460 -0.108 0.000 1.205 303 W HN 0.558 nan 8.180 nan 0.000 0.559 304 A N 4.541 127.576 122.820 0.358 0.000 2.318 304 A HA 0.763 7.090 4.320 3.346 0.000 0.317 304 A C -1.047 176.699 177.584 0.270 0.000 1.159 304 A CA -0.699 51.495 52.037 0.261 0.000 0.799 304 A CB 0.400 19.529 19.000 0.216 0.000 1.194 304 A HN 0.618 nan 8.150 nan 0.000 0.479 305 I N 2.530 123.221 120.570 0.202 0.000 2.378 305 I HA 0.520 6.698 4.170 3.346 0.000 0.291 305 I C 0.720 176.958 176.117 0.201 0.000 0.992 305 I CA -0.474 60.917 61.300 0.153 0.000 1.154 305 I CB 2.135 40.084 38.000 -0.085 0.000 1.315 305 I HN 0.700 nan 8.210 nan 0.000 0.448 306 G N 5.497 114.422 108.800 0.208 0.000 2.388 306 G HA2 0.675 6.643 3.960 3.346 0.000 0.330 306 G HA3 0.675 6.643 3.960 3.346 0.000 0.330 306 G C -1.462 173.662 174.900 0.375 0.000 1.142 306 G CA -0.354 44.867 45.100 0.202 0.000 0.908 306 G HN 0.665 nan 8.290 nan 0.000 0.473 307 Y N -0.843 119.559 120.300 0.170 0.000 2.638 307 Y HA 0.660 7.218 4.550 3.346 0.000 0.335 307 Y C -1.198 174.808 175.900 0.177 0.000 1.155 307 Y CA -1.593 56.660 58.100 0.255 0.000 1.046 307 Y CB 1.231 39.945 38.460 0.424 0.000 1.303 307 Y HN 0.426 nan 8.280 nan 0.000 0.460 308 V N 3.074 123.115 119.914 0.211 0.000 2.406 308 V HA 0.374 6.502 4.120 3.346 0.000 0.272 308 V C 0.440 176.605 176.094 0.118 0.000 1.043 308 V CA 0.016 62.364 62.300 0.080 0.000 0.915 308 V CB 0.876 32.812 31.823 0.188 0.000 0.988 308 V HN 0.969 nan 8.190 nan 0.000 0.466 309 T N 2.453 116.970 114.554 -0.061 0.000 2.847 309 T HA 0.514 6.872 4.350 3.346 0.000 0.279 309 T C 1.438 176.208 174.700 0.117 0.000 0.984 309 T CA 0.031 62.160 62.100 0.048 0.000 0.988 309 T CB 1.580 70.403 68.868 -0.075 0.000 1.040 309 T HN 0.728 nan 8.240 nan 0.000 0.528 310 A N 1.234 124.147 122.820 0.155 0.000 1.948 310 A HA -0.112 6.216 4.320 3.346 0.000 0.220 310 A C 1.813 179.451 177.584 0.091 0.000 1.177 310 A CA 1.930 54.046 52.037 0.132 0.000 0.636 310 A CB -1.044 18.036 19.000 0.132 0.000 0.815 310 A HN 0.991 nan 8.150 nan 0.000 0.449 311 D N -1.681 118.757 120.400 0.063 0.000 2.336 311 D HA 0.297 6.945 4.640 3.346 0.000 0.228 311 D C 0.919 177.238 176.300 0.031 0.000 1.120 311 D CA 0.515 54.542 54.000 0.046 0.000 0.839 311 D CB -0.915 39.905 40.800 0.034 0.000 0.932 311 D HN 0.838 nan 8.370 nan 0.000 0.509 312 G N 0.459 109.276 108.800 0.029 0.000 2.272 312 G HA2 -0.265 5.703 3.960 3.346 0.000 0.280 312 G HA3 -0.265 5.703 3.960 3.346 0.000 0.280 312 G C -0.348 174.533 174.900 -0.031 0.000 1.067 312 G CA -0.192 44.909 45.100 0.001 0.000 0.902 312 G HN 0.456 nan 8.290 nan 0.000 0.500 313 N N -0.578 118.089 118.700 -0.054 0.000 2.404 313 N HA 0.619 7.367 4.740 3.346 0.000 0.297 313 N C -0.095 175.333 175.510 -0.136 0.000 1.163 313 N CA -0.662 52.339 53.050 -0.082 0.000 0.864 313 N CB 1.308 39.745 38.487 -0.084 0.000 1.247 313 N HN 0.027 nan 8.380 nan 0.000 0.510 314 I N 2.967 123.460 120.570 -0.129 0.000 2.330 314 I HA 0.364 6.542 4.170 3.346 0.000 0.289 314 I C -0.038 175.963 176.117 -0.194 0.000 1.001 314 I CA -0.295 60.907 61.300 -0.164 0.000 1.193 314 I CB 0.956 38.895 38.000 -0.101 0.000 1.345 314 I HN 0.256 nan 8.210 nan 0.000 0.461 315 L N 6.136 127.164 121.223 -0.324 0.000 2.334 315 L HA 0.538 6.886 4.340 3.346 0.000 0.272 315 L C -0.212 176.610 176.870 -0.080 0.000 1.020 315 L CA -0.763 53.949 54.840 -0.213 0.000 0.812 315 L CB 1.794 43.667 42.059 -0.310 0.000 1.264 315 L HN 0.498 nan 8.230 nan 0.000 0.439 316 Q N 1.241 121.062 119.800 0.034 0.000 2.323 316 Q HA 0.532 6.880 4.340 3.346 0.000 0.271 316 Q C -0.960 175.148 176.000 0.180 0.000 1.048 316 Q CA -0.680 55.188 55.803 0.109 0.000 0.792 316 Q CB 2.873 31.616 28.738 0.008 0.000 1.280 316 Q HN 0.741 nan 8.270 nan 0.000 0.441 317 T N -1.158 113.522 114.554 0.210 0.000 2.906 317 T HA 0.721 7.079 4.350 3.346 0.000 0.295 317 T C -0.422 174.387 174.700 0.182 0.000 1.075 317 T CA -0.721 61.493 62.100 0.189 0.000 1.005 317 T CB 1.042 70.025 68.868 0.191 0.000 1.136 317 T HN 0.452 nan 8.240 nan 0.000 0.498 318 I N 2.688 123.354 120.570 0.160 0.000 2.354 318 I HA 0.351 6.529 4.170 3.346 0.000 0.286 318 I C -2.197 174.010 176.117 0.151 0.000 1.007 318 I CA -2.400 58.993 61.300 0.156 0.000 1.167 318 I CB 1.683 39.765 38.000 0.136 0.000 1.320 318 I HN 0.493 nan 8.210 nan 0.000 0.458 319 P HA -0.018 nan 4.420 nan 0.000 0.267 319 P C -0.843 176.547 177.300 0.150 0.000 1.200 319 P CA 0.152 63.330 63.100 0.130 0.000 0.772 319 P CB 0.294 32.046 31.700 0.087 0.000 0.855 320 H N 3.003 122.103 119.070 0.049 0.000 2.581 320 H HA 0.274 6.838 4.556 3.346 0.000 0.308 320 H C 0.041 175.387 175.328 0.030 0.000 1.040 320 H CA -0.241 55.829 56.048 0.037 0.000 1.231 320 H CB -0.356 29.426 29.762 0.034 0.000 1.396 320 H HN 0.256 nan 8.280 nan 0.000 0.467 321 N N 2.654 121.133 118.700 -0.368 0.000 2.754 321 N HA -0.226 6.522 4.740 3.346 0.000 0.248 321 N C -1.346 174.083 175.510 -0.135 0.000 1.093 321 N CA 1.379 54.235 53.050 -0.323 0.000 0.699 321 N CB -0.949 37.251 38.487 -0.478 0.000 1.016 321 N HN 0.859 nan 8.380 nan 0.000 0.552 322 K N -1.625 118.736 120.400 -0.064 0.000 2.553 322 K HA 0.588 6.915 4.320 3.346 0.000 0.250 322 K C -3.043 173.550 176.600 -0.012 0.000 0.953 322 K CA -1.573 54.698 56.287 -0.027 0.000 0.800 322 K CB 2.594 35.087 32.500 -0.012 0.000 1.243 322 K HN -0.260 nan 8.250 nan 0.000 0.435 323 P HA -0.047 nan 4.420 nan 0.000 0.271 323 P C 0.605 177.853 177.300 -0.087 0.000 1.244 323 P CA -0.722 62.371 63.100 -0.010 0.000 0.793 323 P CB 0.573 32.293 31.700 0.033 0.000 0.984 324 L N 0.636 121.717 121.223 -0.238 0.000 2.017 324 L HA -0.143 6.205 4.340 3.346 0.000 0.208 324 L C 2.302 178.940 176.870 -0.386 0.000 1.073 324 L CA 1.763 56.282 54.840 -0.535 0.000 0.745 324 L CB -1.552 39.838 42.059 -1.115 0.000 0.894 324 L HN 0.180 nan 8.230 nan 0.000 0.432 325 F N -0.204 119.591 119.950 -0.259 0.000 2.087 325 F HA -0.307 6.228 4.527 3.347 0.000 0.299 325 F C 2.784 178.494 175.800 -0.150 0.000 1.100 325 F CA 2.018 59.903 58.000 -0.192 0.000 1.226 325 F CB -0.903 38.028 39.000 -0.115 0.000 0.983 325 F HN 0.240 nan 8.300 nan 0.000 0.479 326 Q N 0.145 119.999 119.800 0.090 0.000 2.079 326 Q HA -0.044 6.304 4.340 3.346 0.000 0.200 326 Q C 2.242 178.241 176.000 -0.001 0.000 0.974 326 Q CA 1.696 57.517 55.803 0.032 0.000 0.840 326 Q CB -0.654 28.097 28.738 0.022 0.000 0.898 326 Q HN 0.306 nan 8.270 nan 0.000 0.430 327 A N 0.252 123.053 122.820 -0.032 0.000 1.917 327 A HA -0.188 6.140 4.320 3.346 0.000 0.219 327 A C 2.090 179.696 177.584 0.036 0.000 1.182 327 A CA 1.652 53.684 52.037 -0.008 0.000 0.633 327 A CB -0.853 18.115 19.000 -0.055 0.000 0.819 327 A HN 0.451 nan 8.150 nan 0.000 0.448 328 L N -1.060 120.122 121.223 -0.069 0.000 2.027 328 L HA -0.134 6.214 4.340 3.346 0.000 0.206 328 L C 2.533 179.434 176.870 0.052 0.000 1.074 328 L CA 1.181 56.002 54.840 -0.033 0.000 0.745 328 L CB -0.541 41.410 42.059 -0.180 0.000 0.898 328 L HN 0.350 nan 8.230 nan 0.000 0.433 329 I N 0.101 120.689 120.570 0.030 0.000 2.163 329 I HA -0.318 5.860 4.170 3.346 0.000 0.243 329 I C 2.159 178.299 176.117 0.038 0.000 1.085 329 I CA 1.375 62.703 61.300 0.047 0.000 1.347 329 I CB -0.311 37.700 38.000 0.018 0.000 1.044 329 I HN 0.264 nan 8.210 nan 0.000 0.408 330 D N 0.610 121.003 120.400 -0.011 0.000 2.117 330 D HA -0.137 6.511 4.640 3.346 0.000 0.197 330 D C 2.164 178.349 176.300 -0.192 0.000 0.987 330 D CA 1.605 55.560 54.000 -0.075 0.000 0.829 330 D CB -0.550 40.218 40.800 -0.053 0.000 0.961 330 D HN 0.414 nan 8.370 nan 0.000 0.460 331 G N -0.376 108.284 108.800 -0.234 0.000 2.430 331 G HA2 -0.213 5.755 3.960 3.346 0.000 0.216 331 G HA3 -0.213 5.755 3.960 3.346 0.000 0.216 331 G C 1.435 176.026 174.900 -0.515 0.000 1.146 331 G CA 0.031 44.729 45.100 -0.670 0.000 0.793 331 G HN 0.221 nan 8.290 nan 0.000 0.537 332 F N 1.860 121.613 119.950 -0.328 0.000 2.102 332 F HA 0.011 6.546 4.527 3.347 0.000 0.298 332 F C 2.779 178.401 175.800 -0.297 0.000 1.105 332 F CA 1.385 59.223 58.000 -0.269 0.000 1.239 332 F CB -0.053 38.855 39.000 -0.154 0.000 0.991 332 F HN -0.058 nan 8.300 nan 0.000 0.474 333 R N 0.449 120.772 120.500 -0.295 0.000 2.091 333 R HA -0.139 6.209 4.340 3.346 0.000 0.238 333 R C 1.869 177.876 176.300 -0.488 0.000 1.136 333 R CA 1.607 57.483 56.100 -0.373 0.000 0.959 333 R CB -0.758 29.430 30.300 -0.188 0.000 0.856 333 R HN 0.446 nan 8.270 nan 0.000 0.437 334 E N -0.533 119.309 120.200 -0.596 0.000 2.482 334 E HA -0.007 6.351 4.350 3.346 0.000 0.196 334 E C 1.061 177.089 176.600 -0.954 0.000 1.047 334 E CA 0.725 56.629 56.400 -0.827 0.000 0.869 334 E CB 0.256 29.239 29.700 -1.196 0.000 0.836 334 E HN 0.580 nan 8.360 nan 0.000 0.520 335 G N 1.014 109.363 108.800 -0.752 0.000 2.176 335 G HA2 -0.291 5.677 3.960 3.346 0.000 0.253 335 G HA3 -0.291 5.677 3.960 3.346 0.000 0.253 335 G C 0.644 175.351 174.900 -0.322 0.000 0.979 335 G CA 0.358 45.148 45.100 -0.516 0.000 0.641 335 G HN 0.226 nan 8.290 nan 0.000 0.530 336 F N -0.200 119.484 119.950 -0.444 0.000 2.187 336 F HA 0.307 6.841 4.527 3.346 0.000 0.295 336 F C 1.261 176.878 175.800 -0.304 0.000 1.091 336 F CA -0.022 57.642 58.000 -0.560 0.000 1.308 336 F CB -0.365 37.814 39.000 -1.369 0.000 1.030 336 F HN 0.238 nan 8.300 nan 0.000 0.487 337 Y N 0.717 120.860 120.300 -0.261 0.000 2.919 337 Y HA 0.411 6.969 4.550 3.347 0.000 0.341 337 Y C 0.712 176.433 175.900 -0.299 0.000 1.045 337 Y CA -1.308 56.427 58.100 -0.608 0.000 1.218 337 Y CB -0.252 37.549 38.460 -1.099 0.000 1.137 337 Y HN -0.047 nan 8.280 nan 0.000 0.577 338 L N -0.035 121.252 121.223 0.107 0.000 2.467 338 L HA 0.279 6.627 4.340 3.346 0.000 0.213 338 L C -0.423 176.366 176.870 -0.135 0.000 1.053 338 L CA 0.557 55.299 54.840 -0.164 0.000 0.847 338 L CB 0.407 41.936 42.059 -0.883 0.000 1.075 338 L HN 0.183 nan 8.230 nan 0.000 0.479 339 F N 1.818 122.045 119.950 0.462 0.000 2.532 339 F HA 0.372 6.907 4.527 3.346 0.000 0.365 339 F C -2.386 173.374 175.800 -0.066 0.000 1.112 339 F CA -3.091 55.003 58.000 0.157 0.000 1.082 339 F CB 0.654 39.666 39.000 0.020 0.000 1.319 339 F HN -0.230 nan 8.300 nan 0.000 0.457 340 P HA 0.047 nan 4.420 nan 0.000 0.271 340 P C 0.109 177.219 177.300 -0.317 0.000 1.226 340 P CA 0.280 63.062 63.100 -0.530 0.000 0.765 340 P CB 1.130 32.674 31.700 -0.260 0.000 0.835 341 D N 3.593 123.785 120.400 -0.346 0.000 2.811 341 D HA -0.202 6.446 4.640 3.346 0.000 0.231 341 D C 1.130 177.141 176.300 -0.481 0.000 1.157 341 D CA 2.055 55.924 54.000 -0.219 0.000 0.716 341 D CB -1.634 39.099 40.800 -0.111 0.000 1.077 341 D HN 0.794 nan 8.370 nan 0.000 0.428 342 G N -0.725 107.616 108.800 -0.765 0.000 2.162 342 G HA2 -0.384 5.584 3.960 3.346 0.000 0.260 342 G HA3 -0.384 5.584 3.960 3.346 0.000 0.260 342 G C 0.448 174.979 174.900 -0.616 0.000 0.976 342 G CA 0.580 44.836 45.100 -1.407 0.000 0.655 342 G HN 0.639 nan 8.290 nan 0.000 0.533 343 R N -0.455 119.897 120.500 -0.246 0.000 2.500 343 R HA 0.433 6.781 4.340 3.346 0.000 0.275 343 R C 1.274 177.631 176.300 0.094 0.000 1.051 343 R CA 0.027 56.083 56.100 -0.073 0.000 1.088 343 R CB 0.350 30.625 30.300 -0.041 0.000 1.063 343 R HN 0.297 nan 8.270 nan 0.000 0.511 344 N N 0.491 119.245 118.700 0.090 0.000 2.270 344 N HA -0.113 6.635 4.740 3.346 0.000 0.181 344 N C -0.190 175.472 175.510 0.254 0.000 1.016 344 N CA 0.741 53.928 53.050 0.228 0.000 0.870 344 N CB 0.227 38.778 38.487 0.106 0.000 0.979 344 N HN 0.305 nan 8.380 nan 0.000 0.431 345 Q N 1.235 121.113 119.800 0.129 0.000 2.279 345 Q HA 0.216 6.564 4.340 3.346 0.000 0.256 345 Q C -0.959 175.073 176.000 0.054 0.000 0.937 345 Q CA 0.042 55.892 55.803 0.079 0.000 0.933 345 Q CB 1.121 29.874 28.738 0.025 0.000 1.189 345 Q HN 0.135 nan 8.270 nan 0.000 0.417 346 N N 2.745 121.467 118.700 0.036 0.000 2.372 346 N HA 0.426 7.173 4.740 3.346 0.000 0.285 346 N C -2.624 172.814 175.510 -0.121 0.000 1.008 346 N CA -1.734 51.312 53.050 -0.006 0.000 0.880 346 N CB 1.090 39.617 38.487 0.067 0.000 1.239 346 N HN 0.142 nan 8.380 nan 0.000 0.484 347 P HA 0.038 nan 4.420 nan 0.000 0.265 347 P C -1.072 176.126 177.300 -0.171 0.000 1.193 347 P CA 0.041 63.025 63.100 -0.193 0.000 0.765 347 P CB 0.372 31.895 31.700 -0.294 0.000 0.823 348 D N 3.186 123.495 120.400 -0.152 0.000 2.365 348 D HA 0.211 6.859 4.640 3.346 0.000 0.237 348 D C -0.433 175.801 176.300 -0.111 0.000 1.190 348 D CA -0.035 53.856 54.000 -0.180 0.000 0.867 348 D CB -0.087 40.628 40.800 -0.142 0.000 1.050 348 D HN 0.149 nan 8.370 nan 0.000 0.491 349 L N 0.000 121.165 121.223 -0.097 0.000 2.949 349 L HA 0.000 6.348 4.340 3.346 0.000 0.249 349 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 349 L CB 0.000 42.161 42.059 0.169 0.000 0.961 349 L HN 0.000 nan 8.230 nan 0.000 0.502