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 3epb_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFPXXX DATA SEQUENCE XXXXPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFQTN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCRTVLAS PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.484 174.600 -0.193 0.000 1.055 69 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 69 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 70 M N 1.455 120.835 119.600 -0.367 0.000 2.324 70 M HA 0.715 5.196 4.480 0.001 0.000 0.288 70 M C -2.428 173.530 176.300 -0.570 0.000 1.097 70 M CA -0.496 54.581 55.300 -0.372 0.000 0.928 70 M CB 1.392 33.846 32.600 -0.243 0.000 1.648 70 M HN 0.730 nan 8.290 nan 0.000 0.460 71 F N 3.833 123.551 119.950 -0.387 0.000 2.507 71 F HA 0.675 5.205 4.527 0.005 0.000 0.325 71 F C -0.699 174.951 175.800 -0.250 0.000 1.116 71 F CA -0.707 57.103 58.000 -0.317 0.000 0.930 71 F CB 2.154 40.880 39.000 -0.457 0.000 1.146 71 F HN 0.194 nan 8.300 nan 0.000 0.447 72 V N 3.051 123.000 119.914 0.057 0.000 2.443 72 V HA 0.557 4.678 4.120 0.001 0.000 0.293 72 V C -0.340 175.832 176.094 0.130 0.000 1.021 72 V CA -0.603 61.778 62.300 0.135 0.000 0.848 72 V CB 1.296 33.217 31.823 0.163 0.000 0.998 72 V HN 0.862 nan 8.190 nan 0.000 0.424 73 S N 3.933 119.718 115.700 0.141 0.000 2.786 73 S HA 0.513 4.984 4.470 0.001 0.000 0.302 73 S C 1.093 175.786 174.600 0.154 0.000 1.080 73 S CA -0.447 57.830 58.200 0.127 0.000 0.925 73 S CB 1.609 64.872 63.200 0.104 0.000 1.325 73 S HN 0.534 nan 8.310 nan 0.000 0.576 74 K N 0.838 121.326 120.400 0.146 0.000 2.009 74 K HA -0.090 4.231 4.320 0.001 0.000 0.210 74 K C 1.703 178.455 176.600 0.254 0.000 1.049 74 K CA 1.724 58.123 56.287 0.187 0.000 0.929 74 K CB -0.128 32.466 32.500 0.157 0.000 0.714 74 K HN 0.690 nan 8.250 nan 0.000 0.440 75 R N -0.619 119.964 120.500 0.138 0.000 2.549 75 R HA 0.187 4.527 4.340 0.001 0.000 0.361 75 R C -0.190 176.092 176.300 -0.030 0.000 0.969 75 R CA -0.291 55.790 56.100 -0.032 0.000 1.158 75 R CB 0.330 30.548 30.300 -0.137 0.000 1.456 75 R HN -0.051 nan 8.270 nan 0.000 0.540 76 R N 0.839 121.385 120.500 0.076 0.000 2.562 76 R HA 0.417 4.758 4.340 0.001 0.000 0.298 76 R C -1.848 174.560 176.300 0.180 0.000 0.961 76 R CA -0.558 55.602 56.100 0.100 0.000 0.881 76 R CB 1.339 31.680 30.300 0.069 0.000 1.159 76 R HN 0.028 nan 8.270 nan 0.000 0.450 77 F N 5.559 125.526 119.950 0.029 0.000 2.507 77 F HA 0.574 5.101 4.527 -0.001 0.000 0.325 77 F C -1.307 174.509 175.800 0.028 0.000 1.116 77 F CA -0.733 57.293 58.000 0.043 0.000 0.930 77 F CB 1.178 40.218 39.000 0.066 0.000 1.146 77 F HN 0.365 nan 8.300 nan 0.000 0.447 78 I N 7.001 127.159 120.570 -0.687 0.000 2.533 78 I HA 0.436 4.607 4.170 0.001 0.000 0.290 78 I C -1.734 173.948 176.117 -0.724 0.000 1.056 78 I CA -1.029 59.969 61.300 -0.505 0.000 1.057 78 I CB 2.119 39.941 38.000 -0.297 0.000 1.240 78 I HN 0.488 nan 8.210 nan 0.000 0.423 79 L N 7.365 128.337 121.223 -0.419 0.000 2.439 79 L HA 0.505 4.846 4.340 0.001 0.000 0.270 79 L C -1.115 175.721 176.870 -0.056 0.000 0.972 79 L CA -0.335 54.361 54.840 -0.241 0.000 0.836 79 L CB 1.482 43.512 42.059 -0.049 0.000 1.255 79 L HN 0.528 nan 8.230 nan 0.000 0.404 80 K N 3.506 123.881 120.400 -0.042 0.000 2.450 80 K HA 0.749 5.070 4.320 0.001 0.000 0.257 80 K C -1.134 175.442 176.600 -0.040 0.000 0.953 80 K CA -0.236 56.049 56.287 -0.003 0.000 0.844 80 K CB 1.219 33.743 32.500 0.040 0.000 1.103 80 K HN 0.795 nan 8.250 nan 0.000 0.429 81 T N 0.152 114.683 114.554 -0.040 0.000 2.906 81 T HA 0.645 4.996 4.350 0.001 0.000 0.295 81 T C 0.269 174.904 174.700 -0.108 0.000 1.061 81 T CA -0.833 61.215 62.100 -0.088 0.000 1.000 81 T CB 0.899 69.730 68.868 -0.062 0.000 1.103 81 T HN 0.780 nan 8.240 nan 0.000 0.486 82 C N 0.054 119.254 119.300 -0.166 0.000 3.205 82 C HA 1.065 5.526 4.460 0.001 0.000 0.372 82 C C 1.535 176.430 174.990 -0.158 0.000 1.892 82 C CA 0.219 59.148 59.018 -0.149 0.000 1.516 82 C CB 0.533 28.150 27.740 -0.205 0.000 2.371 82 C HN 2.011 nan 8.230 nan 0.000 0.468 83 G N 0.873 109.575 108.800 -0.165 0.000 2.527 83 G HA2 -0.138 3.823 3.960 0.001 0.000 0.268 83 G HA3 -0.138 3.823 3.960 0.001 0.000 0.268 83 G C 0.518 175.275 174.900 -0.239 0.000 1.175 83 G CA 1.474 46.459 45.100 -0.191 0.000 0.962 83 G HN 2.259 nan 8.290 nan 0.000 0.560 84 T N -1.846 112.592 114.554 -0.193 0.000 3.145 84 T HA 0.462 4.812 4.350 0.001 0.000 0.255 84 T C 0.926 175.531 174.700 -0.158 0.000 1.039 84 T CA 1.151 63.138 62.100 -0.189 0.000 0.928 84 T CB -0.037 68.755 68.868 -0.128 0.000 1.029 84 T HN 0.863 nan 8.240 nan 0.000 0.554 85 T N 3.524 117.984 114.554 -0.156 0.000 2.905 85 T HA 0.172 4.523 4.350 0.001 0.000 0.299 85 T C 0.378 174.980 174.700 -0.165 0.000 1.024 85 T CA 0.068 62.092 62.100 -0.127 0.000 1.151 85 T CB 0.092 68.892 68.868 -0.112 0.000 0.987 85 T HN 0.372 nan 8.240 nan 0.000 0.535 86 L N 5.172 126.345 121.223 -0.083 0.000 2.422 86 L HA 0.254 4.595 4.340 0.001 0.000 0.256 86 L C 1.803 178.689 176.870 0.026 0.000 1.202 86 L CA -0.214 54.620 54.840 -0.011 0.000 1.119 86 L CB -0.287 41.801 42.059 0.048 0.000 1.383 86 L HN 0.687 nan 8.230 nan 0.000 0.411 87 L N 1.490 122.683 121.223 -0.050 0.000 2.043 87 L HA -0.241 4.100 4.340 0.001 0.000 0.212 87 L C 2.198 179.141 176.870 0.121 0.000 1.075 87 L CA 1.725 56.602 54.840 0.062 0.000 0.752 87 L CB 0.043 42.151 42.059 0.082 0.000 0.891 87 L HN 0.582 nan 8.230 nan 0.000 0.432 88 L N -0.282 121.026 121.223 0.142 0.000 2.450 88 L HA -0.184 4.157 4.340 0.001 0.000 0.224 88 L C 2.261 179.075 176.870 -0.094 0.000 1.149 88 L CA 0.584 55.340 54.840 -0.139 0.000 0.816 88 L CB -0.504 41.145 42.059 -0.684 0.000 0.932 88 L HN 0.245 nan 8.230 nan 0.000 0.449 89 K N 0.158 120.526 120.400 -0.052 0.000 2.504 89 K HA 0.018 4.339 4.320 0.001 0.000 0.195 89 K C 1.635 178.290 176.600 0.091 0.000 1.036 89 K CA 0.947 57.266 56.287 0.054 0.000 0.984 89 K CB 0.086 32.606 32.500 0.033 0.000 0.788 89 K HN 0.259 nan 8.250 nan 0.000 0.488 90 A N 0.497 123.371 122.820 0.090 0.000 2.348 90 A HA 0.061 4.382 4.320 0.001 0.000 0.224 90 A C 1.803 179.448 177.584 0.103 0.000 1.227 90 A CA -0.118 51.974 52.037 0.092 0.000 0.885 90 A CB -0.011 19.049 19.000 0.100 0.000 0.933 90 A HN 0.131 nan 8.150 nan 0.000 0.506 91 L N 0.130 121.439 121.223 0.142 0.000 1.988 91 L HA -0.088 4.253 4.340 0.001 0.000 0.207 91 L C 2.308 179.229 176.870 0.086 0.000 1.071 91 L CA 2.230 57.168 54.840 0.163 0.000 0.744 91 L CB -0.808 41.394 42.059 0.238 0.000 0.893 91 L HN 0.152 nan 8.230 nan 0.000 0.433 92 V N 0.449 120.392 119.914 0.048 0.000 2.282 92 V HA -0.232 3.889 4.120 0.001 0.000 0.249 92 V C 0.040 176.138 176.094 0.006 0.000 1.057 92 V CA 2.394 64.688 62.300 -0.010 0.000 1.032 92 V CB -2.023 29.774 31.823 -0.044 0.000 0.645 92 V HN 0.353 nan 8.190 nan 0.000 0.447 93 P HA -0.168 nan 4.420 nan 0.000 0.216 93 P C 1.925 179.225 177.300 0.000 0.000 1.150 93 P CA 1.269 64.379 63.100 0.016 0.000 0.837 93 P CB -0.083 31.633 31.700 0.026 0.000 0.786 94 L N -0.930 120.278 121.223 -0.025 0.000 2.017 94 L HA -0.143 4.198 4.340 0.001 0.000 0.208 94 L C 2.109 178.948 176.870 -0.051 0.000 1.073 94 L CA 1.831 56.605 54.840 -0.109 0.000 0.745 94 L CB -1.326 40.603 42.059 -0.217 0.000 0.894 94 L HN -0.127 nan 8.230 nan 0.000 0.432 95 L N -0.472 120.754 121.223 0.005 0.000 2.083 95 L HA -0.212 4.129 4.340 0.001 0.000 0.209 95 L C 2.620 179.518 176.870 0.046 0.000 1.083 95 L CA 1.408 56.275 54.840 0.045 0.000 0.752 95 L CB -0.721 41.369 42.059 0.051 0.000 0.899 95 L HN 0.284 nan 8.230 nan 0.000 0.433 96 K N 0.950 121.367 120.400 0.028 0.000 2.057 96 K HA -0.134 4.187 4.320 0.001 0.000 0.207 96 K C 1.963 178.602 176.600 0.064 0.000 1.049 96 K CA 1.538 57.844 56.287 0.032 0.000 0.931 96 K CB -0.368 32.144 32.500 0.021 0.000 0.714 96 K HN 0.178 nan 8.250 nan 0.000 0.440 97 L N -0.258 121.016 121.223 0.085 0.000 2.093 97 L HA -0.068 4.273 4.340 0.001 0.000 0.208 97 L C 2.385 179.368 176.870 0.189 0.000 1.085 97 L CA 1.131 56.077 54.840 0.177 0.000 0.755 97 L CB -0.573 41.548 42.059 0.104 0.000 0.904 97 L HN 0.235 nan 8.230 nan 0.000 0.435 98 A N 0.128 123.024 122.820 0.127 0.000 1.969 98 A HA -0.222 4.099 4.320 0.001 0.000 0.218 98 A C 2.431 180.113 177.584 0.164 0.000 1.169 98 A CA 1.672 53.825 52.037 0.193 0.000 0.635 98 A CB -0.472 18.665 19.000 0.228 0.000 0.810 98 A HN 0.380 nan 8.150 nan 0.000 0.445 99 R N -0.505 120.061 120.500 0.111 0.000 2.062 99 R HA -0.097 4.244 4.340 0.001 0.000 0.226 99 R C 1.334 177.629 176.300 -0.008 0.000 1.125 99 R CA 1.542 57.677 56.100 0.059 0.000 0.966 99 R CB -0.279 30.049 30.300 0.046 0.000 0.861 99 R HN 0.344 nan 8.270 nan 0.000 0.433 100 D N -0.463 119.922 120.400 -0.026 0.000 2.117 100 D HA -0.149 4.491 4.640 0.001 0.000 0.198 100 D C 1.550 177.693 176.300 -0.263 0.000 0.982 100 D CA 1.448 55.349 54.000 -0.164 0.000 0.828 100 D CB -0.143 40.514 40.800 -0.238 0.000 0.967 100 D HN 0.343 nan 8.370 nan 0.000 0.464 101 Y N 0.021 120.296 120.300 -0.041 0.000 2.389 101 Y HA 0.118 4.669 4.550 0.002 0.000 0.292 101 Y C 2.435 178.271 175.900 -0.106 0.000 1.117 101 Y CA 0.609 58.676 58.100 -0.054 0.000 1.195 101 Y CB 0.325 38.767 38.460 -0.031 0.000 1.076 101 Y HN -0.152 nan 8.280 nan 0.000 0.548 102 S N -1.637 114.055 115.700 -0.014 0.000 2.502 102 S HA 0.237 4.708 4.470 0.001 0.000 0.215 102 S C 1.715 176.031 174.600 -0.473 0.000 1.009 102 S CA 0.603 58.624 58.200 -0.298 0.000 0.908 102 S CB 0.411 63.347 63.200 -0.441 0.000 0.801 102 S HN 0.630 nan 8.310 nan 0.000 0.505 103 G N 1.403 110.053 108.800 -0.249 0.000 2.179 103 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 103 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 103 G C 0.043 174.891 174.900 -0.087 0.000 0.977 103 G CA -0.378 44.618 45.100 -0.173 0.000 0.641 103 G HN 0.507 nan 8.290 nan 0.000 0.533 104 F N 1.974 121.947 119.950 0.039 0.000 2.506 104 F HA 0.309 4.836 4.527 0.001 0.000 0.371 104 F C 1.615 177.437 175.800 0.038 0.000 1.078 104 F CA 0.189 58.213 58.000 0.041 0.000 1.195 104 F CB 0.756 39.788 39.000 0.053 0.000 1.099 104 F HN 0.271 nan 8.300 nan 0.000 0.548 105 D N -0.073 120.469 120.400 0.236 0.000 2.479 105 D HA 0.060 4.700 4.640 0.001 0.000 0.221 105 D C -0.027 176.347 176.300 0.123 0.000 1.104 105 D CA 0.184 54.268 54.000 0.140 0.000 0.849 105 D CB 0.511 41.367 40.800 0.093 0.000 1.072 105 D HN 0.284 nan 8.370 nan 0.000 0.502 106 S N 0.229 116.001 115.700 0.120 0.000 2.542 106 S HA 0.536 5.007 4.470 0.001 0.000 0.293 106 S C -0.214 174.409 174.600 0.038 0.000 1.089 106 S CA -0.702 57.544 58.200 0.077 0.000 0.961 106 S CB 2.329 65.549 63.200 0.034 0.000 1.062 106 S HN 0.103 nan 8.310 nan 0.000 0.483 107 I N 2.341 122.949 120.570 0.063 0.000 2.331 107 I HA 0.250 4.420 4.170 0.001 0.000 0.292 107 I C 1.434 177.477 176.117 -0.123 0.000 0.998 107 I CA -0.223 61.106 61.300 0.048 0.000 1.267 107 I CB 1.470 39.582 38.000 0.187 0.000 1.386 107 I HN 0.785 nan 8.210 nan 0.000 0.476 108 Q N 4.535 124.248 119.800 -0.146 0.000 2.089 108 Q HA -0.008 4.333 4.340 0.001 0.000 0.195 108 Q C 0.162 176.063 176.000 -0.164 0.000 0.963 108 Q CA 0.807 56.462 55.803 -0.246 0.000 0.834 108 Q CB 0.503 29.165 28.738 -0.128 0.000 0.906 108 Q HN 0.805 nan 8.270 nan 0.000 0.452 109 S N -1.281 114.423 115.700 0.007 0.000 2.541 109 S HA 0.593 5.064 4.470 0.001 0.000 0.271 109 S C -1.280 173.286 174.600 -0.056 0.000 1.133 109 S CA -0.962 57.245 58.200 0.012 0.000 0.876 109 S CB 1.572 64.834 63.200 0.103 0.000 1.105 109 S HN 0.282 nan 8.310 nan 0.000 0.470 110 F N 1.708 121.327 119.950 -0.551 0.000 2.581 110 F HA 0.802 5.330 4.527 0.001 0.000 0.311 110 F C -2.334 173.007 175.800 -0.764 0.000 1.113 110 F CA -1.003 56.728 58.000 -0.448 0.000 0.935 110 F CB 1.409 40.190 39.000 -0.364 0.000 1.232 110 F HN 0.675 nan 8.300 nan 0.000 0.445 111 F N 6.610 126.209 119.950 -0.585 0.000 2.617 111 F HA 0.330 4.857 4.527 0.001 0.000 0.325 111 F C -1.607 173.930 175.800 -0.439 0.000 1.179 111 F CA -0.903 56.872 58.000 -0.376 0.000 0.965 111 F CB 1.451 40.249 39.000 -0.338 0.000 1.232 111 F HN 0.428 nan 8.300 nan 0.000 0.461 112 Y N 3.504 123.737 120.300 -0.111 0.000 2.328 112 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 112 Y C -0.533 175.395 175.900 0.048 0.000 0.960 112 Y CA -0.820 57.268 58.100 -0.021 0.000 1.134 112 Y CB 1.470 40.019 38.460 0.148 0.000 1.166 112 Y HN 0.618 nan 8.280 nan 0.000 0.464 113 S N 6.219 121.483 115.700 -0.728 0.000 2.638 113 S HA 0.972 5.443 4.470 0.001 0.000 0.274 113 S C -1.292 172.883 174.600 -0.708 0.000 1.157 113 S CA -1.129 56.636 58.200 -0.725 0.000 0.826 113 S CB 2.843 65.754 63.200 -0.480 0.000 1.139 113 S HN 1.029 nan 8.310 nan 0.000 0.474 114 R N -0.077 119.997 120.500 -0.711 0.000 2.824 114 R HA 0.464 4.805 4.340 0.001 0.000 0.267 114 R C -1.735 174.360 176.300 -0.341 0.000 1.035 114 R CA -1.035 54.832 56.100 -0.388 0.000 0.887 114 R CB 0.901 30.962 30.300 -0.399 0.000 1.262 114 R HN 0.750 nan 8.270 nan 0.000 0.487 115 K N 1.312 121.683 120.400 -0.048 0.000 2.107 115 K HA 0.151 4.472 4.320 0.001 0.000 0.251 115 K C -0.368 176.104 176.600 -0.213 0.000 1.012 115 K CA -0.354 55.950 56.287 0.027 0.000 0.920 115 K CB 0.593 33.224 32.500 0.218 0.000 1.033 115 K HN 0.766 nan 8.250 nan 0.000 0.478 116 N N 0.380 118.980 118.700 -0.167 0.000 2.441 116 N HA 0.006 4.747 4.740 0.001 0.000 0.251 116 N C -0.818 174.636 175.510 -0.093 0.000 1.242 116 N CA -0.192 52.786 53.050 -0.121 0.000 0.898 116 N CB 0.308 38.777 38.487 -0.030 0.000 1.100 116 N HN 0.229 nan 8.380 nan 0.000 0.443 117 F N 0.383 120.372 119.950 0.064 0.000 2.382 117 F HA 0.206 4.734 4.527 0.001 0.000 0.331 117 F C 1.830 177.628 175.800 -0.003 0.000 1.121 117 F CA -0.950 57.050 58.000 0.000 0.000 1.183 117 F CB 0.901 39.897 39.000 -0.008 0.000 1.207 117 F HN 0.444 nan 8.300 nan 0.000 0.555 118 M N 0.632 120.344 119.600 0.185 0.000 2.156 118 M HA -0.040 4.441 4.480 0.001 0.000 0.264 118 M C 0.195 176.518 176.300 0.038 0.000 1.067 118 M CA 1.773 57.124 55.300 0.084 0.000 1.131 118 M CB -0.069 32.553 32.600 0.038 0.000 1.368 118 M HN 0.369 nan 8.290 nan 0.000 0.416 119 K N -0.233 120.147 120.400 -0.033 0.000 2.687 119 K HA 0.248 4.569 4.320 0.001 0.000 0.197 119 K C -2.199 174.384 176.600 -0.029 0.000 1.049 119 K CA -1.327 54.904 56.287 -0.092 0.000 1.030 119 K CB 1.414 33.678 32.500 -0.395 0.000 1.261 119 K HN -0.173 nan 8.250 nan 0.000 0.565 120 P HA -0.239 nan 4.420 nan 0.000 0.216 120 P C 1.359 178.729 177.300 0.116 0.000 1.150 120 P CA 1.307 64.517 63.100 0.182 0.000 0.837 120 P CB 0.274 32.105 31.700 0.218 0.000 0.786 121 S N -1.684 114.090 115.700 0.122 0.000 2.442 121 S HA -0.211 4.260 4.470 0.001 0.000 0.236 121 S C 1.763 176.424 174.600 0.102 0.000 1.007 121 S CA 0.952 59.217 58.200 0.108 0.000 0.965 121 S CB -1.669 61.591 63.200 0.100 0.000 0.773 121 S HN 0.365 nan 8.310 nan 0.000 0.504 122 H N 0.946 119.974 119.070 -0.069 0.000 2.561 122 H HA 0.147 4.703 4.556 0.001 0.000 0.278 122 H C 0.473 175.720 175.328 -0.135 0.000 1.014 122 H CA 0.423 56.406 56.048 -0.108 0.000 1.211 122 H CB 0.115 29.786 29.762 -0.152 0.000 1.365 122 H HN 0.473 nan 8.280 nan 0.000 0.594 123 Q N 0.660 120.449 119.800 -0.018 0.000 2.260 123 Q HA 0.317 4.658 4.340 0.001 0.000 0.238 123 Q C 0.585 176.587 176.000 0.004 0.000 0.948 123 Q CA -0.289 55.472 55.803 -0.070 0.000 0.895 123 Q CB 1.810 30.482 28.738 -0.110 0.000 1.218 123 Q HN 0.309 nan 8.270 nan 0.000 0.470 124 G N -0.114 108.696 108.800 0.017 0.000 2.552 124 G HA2 0.329 4.290 3.960 0.001 0.000 0.324 124 G HA3 0.329 4.290 3.960 0.001 0.000 0.324 124 G C -1.320 173.633 174.900 0.089 0.000 1.217 124 G CA -0.556 44.577 45.100 0.056 0.000 0.989 124 G HN 0.527 nan 8.290 nan 0.000 0.490 125 Y N 1.498 121.787 120.300 -0.018 0.000 2.597 125 Y HA 0.293 4.844 4.550 0.001 0.000 0.336 125 Y C -1.329 174.496 175.900 -0.125 0.000 1.216 125 Y CA -1.148 56.915 58.100 -0.062 0.000 1.463 125 Y CB 1.419 39.855 38.460 -0.040 0.000 1.303 125 Y HN 0.271 nan 8.280 nan 0.000 0.576 126 P HA 0.079 nan 4.420 nan 0.000 0.249 126 P C -0.588 176.210 177.300 -0.837 0.000 1.583 126 P CA 0.588 62.841 63.100 -1.412 0.000 0.988 126 P CB 0.090 30.652 31.700 -1.898 0.000 1.530 127 H N -0.293 118.620 119.070 -0.262 0.000 2.488 127 H HA 0.309 4.865 4.556 0.001 0.000 0.294 127 H C 1.383 176.751 175.328 0.067 0.000 1.088 127 H CA -0.208 55.810 56.048 -0.051 0.000 1.086 127 H CB 0.432 30.204 29.762 0.018 0.000 1.569 127 H HN 0.170 nan 8.280 nan 0.000 0.548 128 R N 1.121 121.680 120.500 0.099 0.000 2.153 128 R HA -0.047 4.294 4.340 0.001 0.000 0.218 128 R C -0.112 176.271 176.300 0.138 0.000 1.072 128 R CA 0.909 57.081 56.100 0.121 0.000 0.990 128 R CB 0.218 30.576 30.300 0.096 0.000 0.889 128 R HN 0.428 nan 8.270 nan 0.000 0.452 129 N N -3.131 115.630 118.700 0.102 0.000 2.636 129 N HA -0.041 4.700 4.740 0.001 0.000 0.261 129 N C -0.169 175.375 175.510 0.056 0.000 1.195 129 N CA -0.652 52.447 53.050 0.082 0.000 0.902 129 N CB 0.113 38.642 38.487 0.069 0.000 1.627 129 N HN -0.311 nan 8.380 nan 0.000 0.491 130 F N 1.176 120.969 119.950 -0.263 0.000 2.063 130 F HA -0.218 4.310 4.527 0.001 0.000 0.298 130 F C 2.176 177.871 175.800 -0.175 0.000 1.105 130 F CA 2.033 59.815 58.000 -0.365 0.000 1.215 130 F CB -0.474 38.077 39.000 -0.748 0.000 0.972 130 F HN 0.604 nan 8.300 nan 0.000 0.483 131 Q N 0.044 119.806 119.800 -0.063 0.000 2.217 131 Q HA -0.267 4.074 4.340 0.001 0.000 0.209 131 Q C 2.265 178.207 176.000 -0.096 0.000 0.988 131 Q CA 1.956 57.694 55.803 -0.107 0.000 0.878 131 Q CB -0.610 28.110 28.738 -0.030 0.000 0.909 131 Q HN 0.652 nan 8.270 nan 0.000 0.424 132 E N 0.280 120.443 120.200 -0.061 0.000 2.076 132 E HA -0.129 4.222 4.350 0.001 0.000 0.190 132 E C 1.594 178.104 176.600 -0.151 0.000 0.979 132 E CA 0.577 56.940 56.400 -0.061 0.000 0.807 132 E CB 0.207 29.888 29.700 -0.032 0.000 0.761 132 E HN 0.396 nan 8.360 nan 0.000 0.454 133 E N 0.327 120.415 120.200 -0.187 0.000 2.106 133 E HA -0.164 4.187 4.350 0.001 0.000 0.192 133 E C 2.083 178.522 176.600 -0.268 0.000 0.984 133 E CA 0.969 57.204 56.400 -0.274 0.000 0.806 133 E CB 0.008 29.653 29.700 -0.093 0.000 0.750 133 E HN 0.356 nan 8.360 nan 0.000 0.458 134 I N 1.215 121.621 120.570 -0.274 0.000 2.202 134 I HA -0.263 3.908 4.170 0.001 0.000 0.242 134 I C 2.156 178.201 176.117 -0.120 0.000 1.091 134 I CA 1.274 62.449 61.300 -0.208 0.000 1.368 134 I CB -0.252 37.590 38.000 -0.262 0.000 1.058 134 I HN 0.093 nan 8.210 nan 0.000 0.410 135 E N 0.397 120.539 120.200 -0.097 0.000 2.110 135 E HA -0.259 4.092 4.350 0.001 0.000 0.193 135 E C 2.067 178.632 176.600 -0.058 0.000 0.988 135 E CA 1.401 57.769 56.400 -0.054 0.000 0.804 135 E CB -0.209 29.480 29.700 -0.018 0.000 0.745 135 E HN 0.438 nan 8.360 nan 0.000 0.458 136 F N 1.149 120.957 119.950 -0.236 0.000 2.146 136 F HA -0.136 4.392 4.527 0.001 0.000 0.298 136 F C 1.915 177.528 175.800 -0.312 0.000 1.096 136 F CA 1.178 59.014 58.000 -0.273 0.000 1.275 136 F CB 0.049 38.798 39.000 -0.418 0.000 1.008 136 F HN -0.094 nan 8.300 nan 0.000 0.480 137 L N 0.113 121.227 121.223 -0.182 0.000 2.156 137 L HA -0.190 4.151 4.340 0.001 0.000 0.208 137 L C 1.931 178.660 176.870 -0.234 0.000 1.095 137 L CA 0.723 55.347 54.840 -0.360 0.000 0.770 137 L CB -0.720 40.776 42.059 -0.937 0.000 0.914 137 L HN 0.129 nan 8.230 nan 0.000 0.439 138 N N 0.330 118.956 118.700 -0.123 0.000 2.381 138 N HA -0.111 4.629 4.740 0.001 0.000 0.182 138 N C 1.768 177.198 175.510 -0.133 0.000 1.025 138 N CA 1.252 54.287 53.050 -0.024 0.000 0.888 138 N CB -0.102 38.382 38.487 -0.005 0.000 0.965 138 N HN 0.290 nan 8.380 nan 0.000 0.438 139 A N 0.086 122.760 122.820 -0.243 0.000 2.066 139 A HA 0.079 4.400 4.320 0.001 0.000 0.218 139 A C 2.085 179.454 177.584 -0.360 0.000 1.157 139 A CA 0.573 52.439 52.037 -0.285 0.000 0.670 139 A CB -0.179 18.612 19.000 -0.349 0.000 0.804 139 A HN 0.204 nan 8.150 nan 0.000 0.453 140 I N -2.606 117.670 120.570 -0.491 0.000 2.927 140 I HA 0.153 4.324 4.170 0.001 0.000 0.268 140 I C -0.177 175.481 176.117 -0.765 0.000 1.153 140 I CA 0.359 61.224 61.300 -0.726 0.000 1.459 140 I CB 0.178 37.523 38.000 -1.092 0.000 1.149 140 I HN 0.161 nan 8.210 nan 0.000 0.443 141 F N 1.781 121.615 119.950 -0.194 0.000 2.495 141 F HA 0.366 4.893 4.527 0.001 0.000 0.327 141 F C -1.728 174.001 175.800 -0.118 0.000 1.103 141 F CA -1.830 56.073 58.000 -0.161 0.000 0.949 141 F CB 1.324 40.212 39.000 -0.187 0.000 1.142 141 F HN -0.237 nan 8.300 nan 0.000 0.457 142 P HA -0.005 nan 4.420 nan 0.000 0.252 142 P C -0.135 177.134 177.300 -0.051 0.000 1.218 142 P CA 0.618 63.713 63.100 -0.009 0.000 0.807 142 P CB 0.309 31.995 31.700 -0.023 0.000 1.072 143 N N 0.133 118.774 118.700 -0.098 0.000 2.458 143 N HA 0.151 4.891 4.740 0.001 0.000 0.274 143 N C 0.470 175.812 175.510 -0.279 0.000 1.242 143 N CA -0.454 52.468 53.050 -0.214 0.000 0.904 143 N CB -0.343 37.931 38.487 -0.355 0.000 1.206 143 N HN -0.152 nan 8.380 nan 0.000 0.510 144 G N -0.270 108.404 108.800 -0.209 0.000 2.467 144 G HA2 0.548 4.509 3.960 0.001 0.000 0.257 144 G HA3 0.548 4.509 3.960 0.001 0.000 0.257 144 G C -0.788 173.781 174.900 -0.552 0.000 1.227 144 G CA -0.414 44.402 45.100 -0.473 0.000 0.835 144 G HN 0.482 nan 8.290 nan 0.000 0.556 145 A N 0.706 123.082 122.820 -0.740 0.000 2.411 145 A HA 0.788 5.109 4.320 0.001 0.000 0.285 145 A C -0.012 177.191 177.584 -0.635 0.000 1.129 145 A CA -0.036 51.688 52.037 -0.521 0.000 0.736 145 A CB 1.180 20.066 19.000 -0.191 0.000 1.186 145 A HN 1.743 nan 8.150 nan 0.000 0.445 146 A N 1.999 124.420 122.820 -0.665 0.000 2.324 146 A HA 0.897 5.218 4.320 0.001 0.000 0.330 146 A C -1.153 176.114 177.584 -0.529 0.000 1.165 146 A CA -0.338 51.446 52.037 -0.421 0.000 0.813 146 A CB 0.589 19.384 19.000 -0.342 0.000 1.197 146 A HN 0.853 nan 8.150 nan 0.000 0.484 147 Y N -0.640 119.794 120.300 0.224 0.000 2.562 147 Y HA 0.576 5.127 4.550 0.001 0.000 0.345 147 Y C -0.167 175.925 175.900 0.319 0.000 1.045 147 Y CA -0.803 57.445 58.100 0.247 0.000 1.028 147 Y CB 2.134 40.723 38.460 0.215 0.000 1.297 147 Y HN 0.788 nan 8.280 nan 0.000 0.463 148 C N 5.013 124.532 119.300 0.365 0.000 2.346 148 C HA 0.711 5.172 4.460 0.001 0.000 0.326 148 C C -1.225 173.770 174.990 0.009 0.000 1.224 148 C CA -0.821 58.276 59.018 0.131 0.000 1.408 148 C CB -0.745 27.098 27.740 0.171 0.000 2.089 148 C HN 0.687 nan 8.230 nan 0.000 0.456 149 M N 5.385 124.901 119.600 -0.139 0.000 2.238 149 M HA 0.593 5.074 4.480 0.001 0.000 0.350 149 M C 0.752 176.599 176.300 -0.755 0.000 1.138 149 M CA 0.652 55.755 55.300 -0.329 0.000 1.040 149 M CB 0.479 32.915 32.600 -0.274 0.000 1.639 149 M HN 1.223 nan 8.290 nan 0.000 0.451 150 G N 3.598 112.111 108.800 -0.477 0.000 2.627 150 G HA2 -0.159 3.802 3.960 0.001 0.000 0.214 150 G HA3 -0.159 3.802 3.960 0.001 0.000 0.214 150 G C -0.810 174.028 174.900 -0.103 0.000 1.331 150 G CA -1.001 43.954 45.100 -0.242 0.000 0.891 150 G HN 0.700 nan 8.290 nan 0.000 0.539 151 R N 0.346 120.833 120.500 -0.022 0.000 2.288 151 R HA 0.355 4.696 4.340 0.001 0.000 0.330 151 R C 1.981 178.260 176.300 -0.034 0.000 1.069 151 R CA -0.089 56.005 56.100 -0.009 0.000 0.941 151 R CB 0.302 30.615 30.300 0.021 0.000 0.998 151 R HN 0.553 nan 8.270 nan 0.000 0.452 152 M N 2.018 121.607 119.600 -0.018 0.000 2.144 152 M HA -0.218 4.263 4.480 0.001 0.000 0.260 152 M C 1.350 177.671 176.300 0.035 0.000 1.067 152 M CA 1.634 56.938 55.300 0.008 0.000 1.095 152 M CB -0.229 32.408 32.600 0.062 0.000 1.365 152 M HN 0.545 nan 8.290 nan 0.000 0.406 153 N N -0.828 117.893 118.700 0.036 0.000 2.314 153 N HA 0.059 4.800 4.740 0.001 0.000 0.200 153 N C 0.221 175.758 175.510 0.044 0.000 1.135 153 N CA 0.177 53.255 53.050 0.047 0.000 0.835 153 N CB 0.503 39.017 38.487 0.046 0.000 0.989 153 N HN 0.169 nan 8.380 nan 0.000 0.478 154 S N -0.542 115.178 115.700 0.033 0.000 3.888 154 S HA 0.183 4.654 4.470 0.001 0.000 0.307 154 S C -1.669 172.954 174.600 0.038 0.000 1.122 154 S CA -0.661 57.565 58.200 0.043 0.000 1.197 154 S CB 0.182 63.409 63.200 0.044 0.000 1.533 154 S HN 0.104 nan 8.310 nan 0.000 0.696 155 D N 2.085 122.523 120.400 0.063 0.000 2.346 155 D HA 0.377 5.018 4.640 0.001 0.000 0.260 155 D C 0.028 176.384 176.300 0.092 0.000 1.252 155 D CA 0.453 54.509 54.000 0.093 0.000 0.895 155 D CB 0.025 40.902 40.800 0.128 0.000 1.097 155 D HN 0.644 nan 8.370 nan 0.000 0.489 156 C N 1.864 121.153 119.300 -0.019 0.000 3.318 156 C HA 0.788 5.249 4.460 0.001 0.000 0.329 156 C C -1.447 173.395 174.990 -0.246 0.000 1.449 156 C CA -1.141 57.750 59.018 -0.212 0.000 1.397 156 C CB 1.285 28.791 27.740 -0.390 0.000 1.810 156 C HN 0.771 nan 8.230 nan 0.000 0.449 157 W N 0.794 121.674 121.300 -0.699 0.000 2.957 157 W HA 0.696 5.356 4.660 0.001 0.000 0.336 157 W C -1.976 174.174 176.519 -0.614 0.000 1.087 157 W CA -0.606 56.425 57.345 -0.523 0.000 1.235 157 W CB 1.216 30.573 29.460 -0.172 0.000 1.399 157 W HN 0.794 nan 8.180 nan 0.000 0.480 158 Y N 5.986 125.745 120.300 -0.901 0.000 2.387 158 Y HA 0.700 5.250 4.550 0.001 0.000 0.330 158 Y C -0.398 174.870 175.900 -1.054 0.000 1.133 158 Y CA -1.214 56.262 58.100 -1.041 0.000 1.152 158 Y CB 1.719 39.065 38.460 -1.857 0.000 1.215 158 Y HN 0.300 nan 8.280 nan 0.000 0.466 159 L N 3.701 124.818 121.223 -0.177 0.000 2.470 159 L HA 0.468 4.809 4.340 0.001 0.000 0.268 159 L C -2.149 174.937 176.870 0.360 0.000 0.964 159 L CA -0.894 53.884 54.840 -0.103 0.000 0.839 159 L CB 1.462 43.386 42.059 -0.224 0.000 1.276 159 L HN 0.639 nan 8.230 nan 0.000 0.403 160 Y N 3.956 124.407 120.300 0.251 0.000 2.326 160 Y HA 0.699 5.250 4.550 0.002 0.000 0.331 160 Y C -0.461 175.575 175.900 0.226 0.000 0.962 160 Y CA -0.087 58.157 58.100 0.241 0.000 1.167 160 Y CB 1.619 40.261 38.460 0.304 0.000 1.148 160 Y HN 0.763 nan 8.280 nan 0.000 0.463 161 T N 5.662 120.191 114.554 -0.040 0.000 2.864 161 T HA 0.609 4.960 4.350 0.001 0.000 0.289 161 T C -1.527 173.017 174.700 -0.259 0.000 1.082 161 T CA -0.708 61.359 62.100 -0.055 0.000 1.009 161 T CB 0.931 69.680 68.868 -0.197 0.000 1.234 161 T HN 0.584 nan 8.240 nan 0.000 0.526 162 L N 2.510 123.577 121.223 -0.260 0.000 2.307 162 L HA 0.493 4.834 4.340 0.001 0.000 0.284 162 L C -0.646 176.025 176.870 -0.333 0.000 1.023 162 L CA -0.949 53.643 54.840 -0.414 0.000 0.810 162 L CB 1.611 43.320 42.059 -0.583 0.000 1.231 162 L HN 0.618 nan 8.230 nan 0.000 0.423 163 D N 2.995 123.175 120.400 -0.366 0.000 2.396 163 D HA 0.275 4.916 4.640 0.001 0.000 0.225 163 D C -1.092 175.031 176.300 -0.296 0.000 1.121 163 D CA -0.192 53.700 54.000 -0.181 0.000 0.853 163 D CB 0.501 41.245 40.800 -0.094 0.000 1.043 163 D HN 0.057 nan 8.370 nan 0.000 0.500 164 F N 4.128 124.082 119.950 0.006 0.000 2.391 164 F HA 0.380 4.907 4.527 0.001 0.000 0.359 164 F C -1.239 174.576 175.800 0.025 0.000 1.122 164 F CA -1.533 56.472 58.000 0.009 0.000 1.120 164 F CB 0.873 39.877 39.000 0.007 0.000 1.142 164 F HN 0.218 nan 8.300 nan 0.000 0.483 174 D N 1.096 121.568 120.400 0.121 0.000 2.736 174 D HA 0.631 5.272 4.640 0.001 0.000 0.223 174 D C -1.664 174.807 176.300 0.285 0.000 1.231 174 D CA -0.207 53.913 54.000 0.201 0.000 0.818 174 D CB 1.439 42.405 40.800 0.277 0.000 1.587 174 D HN 0.363 nan 8.370 nan 0.000 0.463 175 Q N 0.892 120.824 119.800 0.221 0.000 2.527 175 Q HA 0.569 4.910 4.340 0.001 0.000 0.280 175 Q C -1.682 174.359 176.000 0.070 0.000 0.977 175 Q CA -0.755 55.170 55.803 0.203 0.000 0.837 175 Q CB 1.322 30.192 28.738 0.219 0.000 1.454 175 Q HN 0.370 nan 8.270 nan 0.000 0.387 176 T N 1.674 116.242 114.554 0.023 0.000 3.032 176 T HA 0.560 4.911 4.350 0.001 0.000 0.312 176 T C -1.281 173.359 174.700 -0.100 0.000 1.078 176 T CA -0.570 61.492 62.100 -0.063 0.000 1.028 176 T CB 1.353 70.157 68.868 -0.107 0.000 1.091 176 T HN 0.569 nan 8.240 nan 0.000 0.457 177 L N 2.560 123.669 121.223 -0.191 0.000 2.346 177 L HA 0.736 5.077 4.340 0.001 0.000 0.276 177 L C -0.757 176.060 176.870 -0.089 0.000 1.006 177 L CA -0.175 54.510 54.840 -0.258 0.000 0.817 177 L CB 1.550 43.326 42.059 -0.471 0.000 1.272 177 L HN 0.625 nan 8.230 nan 0.000 0.421 178 E N 5.255 125.417 120.200 -0.063 0.000 2.266 178 E HA 0.554 4.905 4.350 0.001 0.000 0.268 178 E C -1.334 175.279 176.600 0.022 0.000 0.879 178 E CA -0.547 55.870 56.400 0.028 0.000 0.762 178 E CB 2.566 32.299 29.700 0.055 0.000 1.199 178 E HN 0.532 nan 8.360 nan 0.000 0.422 179 I N 4.018 124.646 120.570 0.096 0.000 2.448 179 I HA 0.262 4.433 4.170 0.001 0.000 0.281 179 I C -0.922 175.188 176.117 -0.011 0.000 1.027 179 I CA -0.481 60.829 61.300 0.017 0.000 1.111 179 I CB 0.940 38.887 38.000 -0.089 0.000 1.236 179 I HN 0.279 nan 8.210 nan 0.000 0.452 180 L N 6.940 128.177 121.223 0.022 0.000 2.277 180 L HA 0.578 4.919 4.340 0.001 0.000 0.284 180 L C -0.406 176.437 176.870 -0.044 0.000 1.028 180 L CA -0.333 54.488 54.840 -0.031 0.000 0.835 180 L CB 1.033 43.212 42.059 0.200 0.000 1.215 180 L HN 0.544 nan 8.230 nan 0.000 0.425 181 M N 1.987 121.404 119.600 -0.304 0.000 2.404 181 M HA 0.536 5.017 4.480 0.001 0.000 0.338 181 M C -0.259 175.961 176.300 -0.134 0.000 1.150 181 M CA -0.055 55.151 55.300 -0.157 0.000 1.016 181 M CB 2.210 34.672 32.600 -0.230 0.000 1.672 181 M HN 0.462 nan 8.290 nan 0.000 0.448 182 S N 0.250 116.009 115.700 0.099 0.000 2.704 182 S HA 0.413 4.884 4.470 0.001 0.000 0.296 182 S C -0.806 173.891 174.600 0.161 0.000 1.138 182 S CA -0.978 57.330 58.200 0.179 0.000 0.875 182 S CB 1.576 64.928 63.200 0.254 0.000 1.151 182 S HN 0.785 nan 8.310 nan 0.000 0.500 183 E N 0.448 120.743 120.200 0.158 0.000 2.228 183 E HA -0.211 4.140 4.350 0.001 0.000 0.213 183 E C -0.952 175.722 176.600 0.124 0.000 1.282 183 E CA 0.084 56.564 56.400 0.133 0.000 0.707 183 E CB -1.602 28.179 29.700 0.134 0.000 1.150 183 E HN 0.302 nan 8.360 nan 0.000 0.362 184 L N 0.533 121.823 121.223 0.112 0.000 2.453 184 L HA 0.144 4.485 4.340 0.001 0.000 0.261 184 L C 1.133 178.069 176.870 0.111 0.000 1.179 184 L CA -0.147 54.763 54.840 0.117 0.000 0.813 184 L CB 0.309 42.435 42.059 0.111 0.000 1.110 184 L HN 0.099 nan 8.230 nan 0.000 0.466 185 D N 1.978 122.447 120.400 0.115 0.000 2.450 185 D HA 0.013 4.654 4.640 0.001 0.000 0.247 185 D C -1.720 174.637 176.300 0.096 0.000 1.162 185 D CA -1.219 52.835 54.000 0.090 0.000 0.879 185 D CB 1.578 42.425 40.800 0.078 0.000 1.163 185 D HN 0.225 nan 8.370 nan 0.000 0.472 186 P HA -0.145 nan 4.420 nan 0.000 0.215 186 P C 0.982 178.321 177.300 0.065 0.000 1.153 186 P CA 1.680 64.822 63.100 0.070 0.000 0.853 186 P CB 0.126 31.847 31.700 0.035 0.000 0.788 187 A N -0.701 122.141 122.820 0.037 0.000 1.908 187 A HA -0.170 4.151 4.320 0.001 0.000 0.218 187 A C 2.342 179.938 177.584 0.021 0.000 1.181 187 A CA 1.918 53.962 52.037 0.012 0.000 0.627 187 A CB -1.706 17.293 19.000 -0.003 0.000 0.818 187 A HN 0.055 nan 8.150 nan 0.000 0.445 188 V N -0.179 119.772 119.914 0.061 0.000 2.358 188 V HA -0.234 3.886 4.120 0.001 0.000 0.246 188 V C 2.584 178.789 176.094 0.186 0.000 1.047 188 V CA 1.797 64.153 62.300 0.094 0.000 1.035 188 V CB -0.610 31.305 31.823 0.153 0.000 0.658 188 V HN 0.498 nan 8.190 nan 0.000 0.452 189 M N -0.354 119.398 119.600 0.254 0.000 2.296 189 M HA -0.118 4.363 4.480 0.001 0.000 0.265 189 M C 1.776 178.307 176.300 0.385 0.000 1.064 189 M CA 1.240 56.776 55.300 0.392 0.000 1.109 189 M CB -1.240 31.543 32.600 0.304 0.000 1.396 189 M HN 0.341 nan 8.290 nan 0.000 0.430 190 D N 0.454 120.974 120.400 0.199 0.000 2.263 190 D HA -0.146 4.495 4.640 0.001 0.000 0.208 190 D C 2.001 178.352 176.300 0.085 0.000 0.971 190 D CA 0.898 54.979 54.000 0.136 0.000 0.867 190 D CB -0.180 40.600 40.800 -0.033 0.000 0.929 190 D HN 0.507 nan 8.370 nan 0.000 0.492 191 Q N -0.704 118.984 119.800 -0.186 0.000 2.224 191 Q HA -0.063 4.278 4.340 0.001 0.000 0.203 191 Q C 0.692 176.360 176.000 -0.553 0.000 0.970 191 Q CA 0.658 56.164 55.803 -0.495 0.000 0.865 191 Q CB -0.084 28.100 28.738 -0.923 0.000 0.922 191 Q HN 0.364 nan 8.270 nan 0.000 0.445 192 F N -0.324 119.705 119.950 0.133 0.000 2.898 192 F HA 0.221 4.749 4.527 0.001 0.000 0.290 192 F C -0.475 175.327 175.800 0.004 0.000 1.195 192 F CA -0.463 57.577 58.000 0.067 0.000 1.387 192 F CB 0.092 39.108 39.000 0.026 0.000 0.976 192 F HN -0.088 nan 8.300 nan 0.000 0.510 193 Y N -0.015 120.357 120.300 0.121 0.000 2.409 193 Y HA 0.479 5.031 4.550 0.002 0.000 0.343 193 Y C 0.312 176.259 175.900 0.078 0.000 0.973 193 Y CA -1.577 56.590 58.100 0.111 0.000 1.064 193 Y CB 1.398 39.898 38.460 0.067 0.000 1.207 193 Y HN -0.029 nan 8.280 nan 0.000 0.452 194 M N 3.450 123.183 119.600 0.222 0.000 2.248 194 M HA 0.223 4.704 4.480 0.001 0.000 0.337 194 M C -0.781 175.591 176.300 0.121 0.000 1.121 194 M CA 0.839 56.225 55.300 0.145 0.000 1.155 194 M CB 0.420 33.090 32.600 0.118 0.000 1.514 194 M HN 0.526 nan 8.290 nan 0.000 0.452 195 K N 1.282 121.729 120.400 0.079 0.000 2.525 195 K HA 0.256 4.577 4.320 0.001 0.000 0.254 195 K C -1.674 174.948 176.600 0.037 0.000 0.934 195 K CA -0.933 55.385 56.287 0.051 0.000 0.802 195 K CB 1.766 34.286 32.500 0.034 0.000 1.295 195 K HN 0.543 nan 8.250 nan 0.000 0.433 196 D N 1.100 121.518 120.400 0.029 0.000 2.493 196 D HA 0.066 4.706 4.640 0.001 0.000 0.240 196 D C 1.231 177.541 176.300 0.016 0.000 1.142 196 D CA 1.659 55.673 54.000 0.022 0.000 0.872 196 D CB 1.114 41.925 40.800 0.018 0.000 1.173 196 D HN 0.857 nan 8.370 nan 0.000 0.467 197 G N 1.381 110.191 108.800 0.015 0.000 2.179 197 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 197 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 197 G C 0.182 175.088 174.900 0.010 0.000 0.977 197 G CA 0.176 45.283 45.100 0.011 0.000 0.641 197 G HN 0.496 nan 8.290 nan 0.000 0.533 198 V N 2.189 122.112 119.914 0.015 0.000 2.350 198 V HA 0.654 4.775 4.120 0.001 0.000 0.285 198 V C 0.849 176.958 176.094 0.026 0.000 1.014 198 V CA -0.086 62.223 62.300 0.015 0.000 0.831 198 V CB 1.182 33.009 31.823 0.008 0.000 1.000 198 V HN 0.708 nan 8.190 nan 0.000 0.433 199 T N 2.219 116.789 114.554 0.027 0.000 2.810 199 T HA 0.588 4.939 4.350 0.001 0.000 0.277 199 T C 1.417 176.151 174.700 0.058 0.000 0.973 199 T CA 0.177 62.297 62.100 0.034 0.000 0.949 199 T CB 1.672 70.555 68.868 0.024 0.000 1.075 199 T HN 0.663 nan 8.240 nan 0.000 0.537 200 A N 0.115 122.972 122.820 0.062 0.000 1.930 200 A HA 0.022 4.343 4.320 0.001 0.000 0.217 200 A C 2.355 180.020 177.584 0.136 0.000 1.175 200 A CA 1.682 53.790 52.037 0.119 0.000 0.627 200 A CB -0.926 18.097 19.000 0.037 0.000 0.815 200 A HN 0.951 nan 8.150 nan 0.000 0.443 201 K N -0.319 120.125 120.400 0.074 0.000 2.097 201 K HA -0.187 4.133 4.320 0.001 0.000 0.206 201 K C 1.256 177.896 176.600 0.068 0.000 1.049 201 K CA 1.659 57.986 56.287 0.067 0.000 0.933 201 K CB -0.155 32.368 32.500 0.038 0.000 0.717 201 K HN 0.417 nan 8.250 nan 0.000 0.442 202 D N 0.139 120.570 120.400 0.051 0.000 2.097 202 D HA -0.139 4.502 4.640 0.001 0.000 0.197 202 D C 1.984 178.298 176.300 0.024 0.000 0.984 202 D CA 1.138 55.156 54.000 0.030 0.000 0.826 202 D CB -0.204 40.605 40.800 0.016 0.000 0.973 202 D HN 0.038 nan 8.370 nan 0.000 0.460 203 V N 1.296 121.234 119.914 0.039 0.000 2.343 203 V HA -0.223 3.898 4.120 0.001 0.000 0.247 203 V C 2.534 178.642 176.094 0.024 0.000 1.051 203 V CA 1.870 64.166 62.300 -0.006 0.000 1.036 203 V CB -0.864 30.971 31.823 0.020 0.000 0.654 203 V HN 0.214 nan 8.190 nan 0.000 0.451 204 T N -0.412 114.223 114.554 0.136 0.000 2.720 204 T HA -0.250 4.101 4.350 0.001 0.000 0.268 204 T C 1.985 176.748 174.700 0.105 0.000 1.037 204 T CA 1.925 64.131 62.100 0.176 0.000 1.144 204 T CB -0.220 68.790 68.868 0.235 0.000 0.864 204 T HN 0.425 nan 8.240 nan 0.000 0.444 205 R N 0.871 121.413 120.500 0.071 0.000 2.070 205 R HA -0.102 4.239 4.340 0.001 0.000 0.227 205 R C 2.452 178.755 176.300 0.004 0.000 1.147 205 R CA 1.396 57.521 56.100 0.042 0.000 0.924 205 R CB -0.164 30.155 30.300 0.031 0.000 0.827 205 R HN 0.198 nan 8.270 nan 0.000 0.431 206 E N 0.730 120.918 120.200 -0.021 0.000 2.114 206 E HA -0.199 4.152 4.350 0.001 0.000 0.199 206 E C 1.924 178.477 176.600 -0.079 0.000 1.008 206 E CA 1.946 58.315 56.400 -0.053 0.000 0.810 206 E CB -0.369 29.288 29.700 -0.070 0.000 0.739 206 E HN 0.515 nan 8.360 nan 0.000 0.456 207 S N -1.000 114.643 115.700 -0.095 0.000 2.447 207 S HA 0.001 4.472 4.470 0.001 0.000 0.233 207 S C 1.687 176.217 174.600 -0.117 0.000 1.006 207 S CA 1.255 59.384 58.200 -0.120 0.000 0.957 207 S CB 0.001 63.156 63.200 -0.075 0.000 0.773 207 S HN 0.392 nan 8.310 nan 0.000 0.507 208 G N 0.749 109.508 108.800 -0.068 0.000 2.176 208 G HA2 -0.222 3.739 3.960 0.001 0.000 0.232 208 G HA3 -0.222 3.739 3.960 0.001 0.000 0.232 208 G C 0.579 175.461 174.900 -0.029 0.000 0.986 208 G CA 0.219 45.277 45.100 -0.070 0.000 0.643 208 G HN 0.526 nan 8.290 nan 0.000 0.522 209 I N 0.180 120.772 120.570 0.037 0.000 2.252 209 I HA -0.113 4.058 4.170 0.001 0.000 0.245 209 I C 2.779 179.112 176.117 0.361 0.000 1.102 209 I CA 1.663 63.086 61.300 0.205 0.000 1.385 209 I CB -0.286 37.880 38.000 0.276 0.000 1.064 209 I HN 0.307 nan 8.210 nan 0.000 0.414 210 R N 1.041 121.704 120.500 0.271 0.000 2.117 210 R HA -0.220 4.121 4.340 0.001 0.000 0.243 210 R C 0.975 177.442 176.300 0.279 0.000 1.143 210 R CA 1.997 58.279 56.100 0.304 0.000 0.968 210 R CB -0.169 30.237 30.300 0.176 0.000 0.863 210 R HN 0.340 nan 8.270 nan 0.000 0.444 211 D N 0.230 120.714 120.400 0.140 0.000 2.328 211 D HA 0.011 4.652 4.640 0.001 0.000 0.221 211 D C 1.593 177.870 176.300 -0.037 0.000 1.072 211 D CA 0.123 54.152 54.000 0.047 0.000 0.850 211 D CB 0.229 41.033 40.800 0.008 0.000 0.922 211 D HN 0.304 nan 8.370 nan 0.000 0.516 212 L N -0.176 121.018 121.223 -0.048 0.000 2.056 212 L HA 0.001 4.342 4.340 0.001 0.000 0.207 212 L C 1.011 177.655 176.870 -0.377 0.000 1.078 212 L CA 1.057 55.772 54.840 -0.207 0.000 0.749 212 L CB 0.091 42.062 42.059 -0.147 0.000 0.901 212 L HN -0.050 nan 8.230 nan 0.000 0.433 213 I N -0.153 120.064 120.570 -0.588 0.000 2.623 213 I HA 0.250 4.421 4.170 0.001 0.000 0.275 213 I C -2.375 173.619 176.117 -0.204 0.000 1.108 213 I CA -1.801 59.148 61.300 -0.585 0.000 1.120 213 I CB 1.342 38.608 38.000 -1.223 0.000 1.249 213 I HN -0.190 nan 8.210 nan 0.000 0.500 214 P HA 0.063 nan 4.420 nan 0.000 0.267 214 P C 0.929 178.262 177.300 0.056 0.000 1.201 214 P CA 0.688 63.798 63.100 0.017 0.000 0.775 214 P CB 0.580 32.271 31.700 -0.015 0.000 0.854 215 G N 0.592 109.446 108.800 0.089 0.000 2.160 215 G HA2 -0.203 3.757 3.960 0.001 0.000 0.251 215 G HA3 -0.203 3.757 3.960 0.001 0.000 0.251 215 G C 0.134 175.117 174.900 0.138 0.000 1.008 215 G CA -0.003 45.152 45.100 0.092 0.000 0.724 215 G HN 0.559 nan 8.290 nan 0.000 0.514 216 S N -1.267 114.565 115.700 0.220 0.000 2.608 216 S HA 0.673 5.143 4.470 0.001 0.000 0.291 216 S C 0.416 175.130 174.600 0.191 0.000 1.146 216 S CA -0.646 57.724 58.200 0.283 0.000 1.043 216 S CB 2.453 66.011 63.200 0.597 0.000 1.037 216 S HN 0.592 nan 8.310 nan 0.000 0.520 217 V N 3.027 123.026 119.914 0.142 0.000 2.461 217 V HA 0.358 4.479 4.120 0.001 0.000 0.275 217 V C -0.227 175.883 176.094 0.027 0.000 1.047 217 V CA -0.139 62.207 62.300 0.076 0.000 0.955 217 V CB 0.251 32.111 31.823 0.062 0.000 0.988 217 V HN 0.667 nan 8.190 nan 0.000 0.471 218 I N 4.051 124.619 120.570 -0.003 0.000 2.433 218 I HA 0.422 4.593 4.170 0.001 0.000 0.292 218 I C -0.802 175.264 176.117 -0.085 0.000 1.001 218 I CA -0.433 60.817 61.300 -0.084 0.000 1.119 218 I CB 2.069 40.029 38.000 -0.066 0.000 1.289 218 I HN 0.508 nan 8.210 nan 0.000 0.438 219 D N 5.907 126.225 120.400 -0.137 0.000 2.461 219 D HA 0.625 5.265 4.640 0.001 0.000 0.240 219 D C -0.892 175.288 176.300 -0.198 0.000 1.094 219 D CA -0.114 53.803 54.000 -0.138 0.000 0.868 219 D CB 1.423 42.141 40.800 -0.137 0.000 1.062 219 D HN 0.613 nan 8.370 nan 0.000 0.530 220 A N 2.672 125.377 122.820 -0.192 0.000 2.356 220 A HA 0.839 5.160 4.320 0.001 0.000 0.323 220 A C -0.407 176.977 177.584 -0.333 0.000 1.119 220 A CA -0.559 51.291 52.037 -0.312 0.000 0.790 220 A CB 1.710 20.592 19.000 -0.197 0.000 1.273 220 A HN 0.403 nan 8.150 nan 0.000 0.452 221 T N 2.599 116.827 114.554 -0.544 0.000 2.916 221 T HA 0.478 4.829 4.350 0.001 0.000 0.298 221 T C -0.754 173.570 174.700 -0.627 0.000 1.031 221 T CA -0.456 61.323 62.100 -0.535 0.000 0.993 221 T CB 1.110 69.590 68.868 -0.647 0.000 1.045 221 T HN 0.552 nan 8.240 nan 0.000 0.454 222 M N 3.315 122.709 119.600 -0.343 0.000 2.129 222 M HA 0.468 4.949 4.480 0.001 0.000 0.348 222 M C -0.760 175.410 176.300 -0.217 0.000 1.116 222 M CA -0.578 54.637 55.300 -0.142 0.000 1.022 222 M CB 0.442 33.075 32.600 0.055 0.000 1.599 222 M HN 0.559 nan 8.290 nan 0.000 0.449 223 F N 1.741 121.732 119.950 0.067 0.000 2.382 223 F HA 0.253 4.779 4.527 -0.001 0.000 0.331 223 F C 1.155 176.983 175.800 0.047 0.000 1.121 223 F CA -0.362 57.661 58.000 0.039 0.000 1.183 223 F CB 0.707 39.723 39.000 0.027 0.000 1.207 223 F HN 0.540 nan 8.300 nan 0.000 0.555 224 N N 3.265 122.123 118.700 0.264 0.000 2.419 224 N HA 0.242 4.982 4.740 0.001 0.000 0.264 224 N C -1.587 174.006 175.510 0.138 0.000 1.031 224 N CA -1.401 51.746 53.050 0.162 0.000 0.951 224 N CB 1.022 39.583 38.487 0.124 0.000 1.101 224 N HN 0.424 nan 8.380 nan 0.000 0.488 225 P HA 0.162 nan 4.420 nan 0.000 0.257 225 P C -0.160 177.224 177.300 0.141 0.000 1.241 225 P CA 0.019 63.203 63.100 0.140 0.000 0.816 225 P CB 0.037 31.824 31.700 0.144 0.000 1.150 226 C N -2.370 116.987 119.300 0.094 0.000 3.241 226 C HA 0.924 5.385 4.460 0.001 0.000 0.312 226 C C -0.092 174.950 174.990 0.087 0.000 1.350 226 C CA 0.005 58.993 59.018 -0.050 0.000 1.415 226 C CB 1.406 28.875 27.740 -0.452 0.000 1.770 226 C HN 0.546 nan 8.230 nan 0.000 0.466 227 G N 0.158 109.018 108.800 0.099 0.000 2.539 227 G HA2 0.428 4.389 3.960 0.001 0.000 0.686 227 G HA3 0.428 4.389 3.960 0.001 0.000 0.686 227 G C -1.654 173.495 174.900 0.415 0.000 1.258 227 G CA -0.101 45.181 45.100 0.302 0.000 0.846 227 G HN 2.419 nan 8.290 nan 0.000 0.647 228 Y N 0.215 120.649 120.300 0.223 0.000 2.519 228 Y HA 0.750 5.302 4.550 0.003 0.000 0.336 228 Y C -0.500 175.440 175.900 0.068 0.000 1.089 228 Y CA -0.130 57.998 58.100 0.046 0.000 1.025 228 Y CB 2.175 40.676 38.460 0.069 0.000 1.318 228 Y HN 1.398 nan 8.280 nan 0.000 0.452 229 S N 5.651 120.995 115.700 -0.594 0.000 2.541 229 S HA 0.860 5.331 4.470 0.001 0.000 0.271 229 S C -1.483 172.719 174.600 -0.664 0.000 1.133 229 S CA -0.582 57.416 58.200 -0.338 0.000 0.876 229 S CB 1.010 64.227 63.200 0.028 0.000 1.105 229 S HN 0.872 nan 8.310 nan 0.000 0.470 230 M N 2.508 121.894 119.600 -0.357 0.000 2.520 230 M HA 0.696 5.177 4.480 0.001 0.000 0.280 230 M C -1.951 174.223 176.300 -0.210 0.000 1.232 230 M CA -0.527 54.575 55.300 -0.331 0.000 0.892 230 M CB 1.556 33.985 32.600 -0.284 0.000 1.728 230 M HN 0.331 nan 8.290 nan 0.000 0.475 231 N N 0.598 119.155 118.700 -0.238 0.000 2.258 231 N HA 0.844 5.585 4.740 0.001 0.000 0.299 231 N C -1.244 174.071 175.510 -0.326 0.000 1.047 231 N CA -0.297 52.666 53.050 -0.144 0.000 0.814 231 N CB 2.399 40.812 38.487 -0.123 0.000 1.413 231 N HN 1.069 nan 8.380 nan 0.000 0.478 232 G N 0.499 108.985 108.800 -0.523 0.000 2.524 232 G HA2 0.788 4.749 3.960 0.001 0.000 0.310 232 G HA3 0.788 4.749 3.960 0.001 0.000 0.310 232 G C -0.823 174.029 174.900 -0.079 0.000 1.279 232 G CA -0.419 44.249 45.100 -0.719 0.000 0.974 232 G HN 0.351 nan 8.290 nan 0.000 0.484 233 M N 0.757 120.441 119.600 0.140 0.000 2.470 233 M HA 0.430 4.911 4.480 0.001 0.000 0.285 233 M C -0.779 175.662 176.300 0.235 0.000 1.213 233 M CA -0.696 54.751 55.300 0.246 0.000 0.901 233 M CB 3.322 36.046 32.600 0.207 0.000 1.718 233 M HN 0.350 nan 8.290 nan 0.000 0.469 234 K N -0.240 120.287 120.400 0.212 0.000 2.340 234 K HA 0.456 4.777 4.320 0.001 0.000 0.244 234 K C 0.775 177.445 176.600 0.117 0.000 0.973 234 K CA -0.484 55.896 56.287 0.155 0.000 0.828 234 K CB 1.985 34.565 32.500 0.133 0.000 1.226 234 K HN 0.791 nan 8.250 nan 0.000 0.437 235 S N 0.259 116.013 115.700 0.091 0.000 2.383 235 S HA -0.202 4.269 4.470 0.001 0.000 0.229 235 S C 1.299 175.941 174.600 0.071 0.000 1.030 235 S CA 1.933 60.178 58.200 0.075 0.000 1.002 235 S CB -0.442 62.794 63.200 0.059 0.000 0.829 235 S HN 0.809 nan 8.310 nan 0.000 0.467 236 D N 0.812 121.252 120.400 0.066 0.000 2.378 236 D HA 0.190 4.831 4.640 0.001 0.000 0.227 236 D C 1.419 177.761 176.300 0.070 0.000 1.012 236 D CA 0.807 54.841 54.000 0.058 0.000 0.905 236 D CB -0.805 40.021 40.800 0.043 0.000 0.895 236 D HN 0.731 nan 8.370 nan 0.000 0.532 237 G N -1.018 107.836 108.800 0.090 0.000 2.179 237 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 237 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 237 G C 0.334 175.311 174.900 0.129 0.000 0.990 237 G CA 0.096 45.262 45.100 0.109 0.000 0.646 237 G HN 0.440 nan 8.290 nan 0.000 0.517 238 T N 1.318 115.934 114.554 0.104 0.000 2.901 238 T HA 0.529 4.880 4.350 0.001 0.000 0.301 238 T C -0.124 174.670 174.700 0.156 0.000 1.012 238 T CA 0.939 63.081 62.100 0.070 0.000 1.135 238 T CB 0.613 69.502 68.868 0.036 0.000 0.936 238 T HN 0.871 nan 8.240 nan 0.000 0.539 239 Y N 1.143 121.464 120.300 0.034 0.000 2.576 239 Y HA 0.835 5.387 4.550 0.002 0.000 0.346 239 Y C -1.560 174.399 175.900 0.099 0.000 1.018 239 Y CA -1.872 56.227 58.100 -0.002 0.000 1.050 239 Y CB 1.443 39.629 38.460 -0.457 0.000 1.280 239 Y HN 0.729 nan 8.280 nan 0.000 0.474 240 W N 0.947 122.160 121.300 -0.145 0.000 3.213 240 W HA 0.682 5.344 4.660 0.004 0.000 0.318 240 W C -2.256 174.269 176.519 0.009 0.000 1.248 240 W CA -1.196 55.984 57.345 -0.276 0.000 1.187 240 W CB 1.298 30.572 29.460 -0.311 0.000 1.403 240 W HN 0.919 nan 8.180 nan 0.000 0.556 241 T N 1.876 116.456 114.554 0.043 0.000 2.982 241 T HA 0.711 5.062 4.350 0.001 0.000 0.321 241 T C -1.683 173.029 174.700 0.020 0.000 1.229 241 T CA -0.355 61.788 62.100 0.072 0.000 1.044 241 T CB 1.328 70.376 68.868 0.300 0.000 1.184 241 T HN 0.428 nan 8.240 nan 0.000 0.477 242 I N 5.404 126.019 120.570 0.076 0.000 2.619 242 I HA 0.496 4.667 4.170 0.001 0.000 0.292 242 I C -0.655 175.554 176.117 0.154 0.000 1.100 242 I CA -0.980 60.393 61.300 0.122 0.000 1.043 242 I CB 2.190 40.348 38.000 0.264 0.000 1.239 242 I HN 0.738 nan 8.210 nan 0.000 0.420 243 H N 6.283 125.378 119.070 0.041 0.000 2.717 243 H HA 0.693 5.251 4.556 0.002 0.000 0.366 243 H C -1.992 173.345 175.328 0.015 0.000 1.132 243 H CA -0.902 55.190 56.048 0.074 0.000 1.180 243 H CB 2.360 32.187 29.762 0.108 0.000 1.678 243 H HN 0.473 nan 8.280 nan 0.000 0.537 244 I N 2.876 123.491 120.570 0.075 0.000 2.533 244 I HA 0.162 4.333 4.170 0.001 0.000 0.290 244 I C -0.509 175.672 176.117 0.106 0.000 1.056 244 I CA -0.629 60.616 61.300 -0.092 0.000 1.057 244 I CB 2.448 40.233 38.000 -0.359 0.000 1.240 244 I HN 0.585 nan 8.210 nan 0.000 0.423 245 T N 7.038 121.663 114.554 0.118 0.000 3.053 245 T HA 0.235 4.585 4.350 0.001 0.000 0.363 245 T C -1.630 173.125 174.700 0.092 0.000 1.239 245 T CA -1.144 61.065 62.100 0.182 0.000 1.071 245 T CB 1.021 70.080 68.868 0.319 0.000 1.089 245 T HN 0.467 nan 8.240 nan 0.000 0.527 246 P HA -0.045 nan 4.420 nan 0.000 0.223 246 P C 0.105 177.419 177.300 0.024 0.000 1.151 246 P CA 0.477 63.603 63.100 0.044 0.000 0.787 246 P CB 0.277 31.973 31.700 -0.007 0.000 0.788 247 E N 2.278 122.403 120.200 -0.125 0.000 2.652 247 E HA -0.058 4.293 4.350 0.001 0.000 0.255 247 E C -1.166 175.207 176.600 -0.379 0.000 0.952 247 E CA -0.674 55.550 56.400 -0.292 0.000 0.947 247 E CB -0.074 29.191 29.700 -0.726 0.000 0.912 247 E HN 0.302 nan 8.360 nan 0.000 0.489 248 P HA -0.204 nan 4.420 nan 0.000 0.218 248 P C 0.150 177.374 177.300 -0.126 0.000 1.148 248 P CA 1.302 64.343 63.100 -0.099 0.000 0.822 248 P CB 0.343 32.028 31.700 -0.025 0.000 0.784 249 E N -0.508 119.554 120.200 -0.230 0.000 2.347 249 E HA -0.047 4.304 4.350 0.001 0.000 0.196 249 E C 0.551 177.232 176.600 0.134 0.000 1.008 249 E CA 0.800 57.190 56.400 -0.018 0.000 0.852 249 E CB -0.566 29.223 29.700 0.148 0.000 0.783 249 E HN 0.530 nan 8.360 nan 0.000 0.505 250 F N -1.774 118.229 119.950 0.089 0.000 2.438 250 F HA 0.330 4.858 4.527 0.001 0.000 0.381 250 F C -0.375 175.501 175.800 0.126 0.000 1.448 250 F CA -1.292 56.762 58.000 0.089 0.000 1.070 250 F CB -0.661 38.369 39.000 0.050 0.000 1.432 250 F HN -0.185 nan 8.300 nan 0.000 0.504 251 S N 0.547 116.287 115.700 0.066 0.000 2.558 251 S HA 0.362 4.833 4.470 0.001 0.000 0.288 251 S C -0.940 173.807 174.600 0.245 0.000 1.318 251 S CA 0.091 58.355 58.200 0.106 0.000 1.056 251 S CB 1.104 64.346 63.200 0.069 0.000 0.853 251 S HN 0.584 nan 8.310 nan 0.000 0.505 252 Y N 1.102 121.425 120.300 0.038 0.000 2.480 252 Y HA 0.533 5.084 4.550 0.001 0.000 0.329 252 Y C -1.623 174.179 175.900 -0.162 0.000 1.127 252 Y CA -0.924 57.172 58.100 -0.007 0.000 1.037 252 Y CB 1.506 40.008 38.460 0.070 0.000 1.320 252 Y HN 0.697 nan 8.280 nan 0.000 0.446 253 V N 4.370 123.747 119.914 -0.894 0.000 2.686 253 V HA 0.553 4.674 4.120 0.001 0.000 0.306 253 V C -0.889 174.588 176.094 -1.028 0.000 1.065 253 V CA -0.726 61.031 62.300 -0.906 0.000 0.894 253 V CB 1.888 33.120 31.823 -0.985 0.000 1.004 253 V HN 0.726 nan 8.190 nan 0.000 0.424 254 S N 4.734 119.957 115.700 -0.796 0.000 2.478 254 S HA 0.775 5.245 4.470 0.001 0.000 0.312 254 S C -1.307 173.209 174.600 -0.140 0.000 1.094 254 S CA -0.400 57.563 58.200 -0.396 0.000 1.081 254 S CB 0.856 63.986 63.200 -0.118 0.000 1.007 254 S HN 0.607 nan 8.310 nan 0.000 0.475 255 F N 4.642 124.495 119.950 -0.162 0.000 2.507 255 F HA 0.635 5.163 4.527 0.002 0.000 0.325 255 F C -0.499 175.315 175.800 0.024 0.000 1.116 255 F CA -0.333 57.651 58.000 -0.027 0.000 0.930 255 F CB 1.568 40.548 39.000 -0.032 0.000 1.146 255 F HN 0.667 nan 8.300 nan 0.000 0.447 256 Q N 4.678 124.157 119.800 -0.536 0.000 2.345 256 Q HA 0.567 4.908 4.340 0.001 0.000 0.275 256 Q C -1.827 173.863 176.000 -0.517 0.000 1.063 256 Q CA -0.582 55.031 55.803 -0.317 0.000 0.819 256 Q CB 2.495 31.212 28.738 -0.034 0.000 1.356 256 Q HN 0.829 nan 8.270 nan 0.000 0.418 257 T N 1.054 115.351 114.554 -0.429 0.000 2.840 257 T HA 0.327 4.678 4.350 0.001 0.000 0.317 257 T C -1.019 173.359 174.700 -0.536 0.000 1.401 257 T CA -0.435 61.309 62.100 -0.594 0.000 1.028 257 T CB 0.921 69.584 68.868 -0.341 0.000 1.317 257 T HN 0.798 nan 8.240 nan 0.000 0.495 258 N N 2.878 121.141 118.700 -0.728 0.000 2.234 258 N HA 0.157 4.898 4.740 0.001 0.000 0.227 258 N C 0.116 175.541 175.510 -0.142 0.000 1.151 258 N CA -0.429 52.417 53.050 -0.339 0.000 0.865 258 N CB -0.268 38.073 38.487 -0.244 0.000 1.066 258 N HN 0.438 nan 8.380 nan 0.000 0.515 259 L N 1.387 122.535 121.223 -0.126 0.000 2.540 259 L HA 0.132 4.473 4.340 0.001 0.000 0.276 259 L C 0.340 177.251 176.870 0.069 0.000 1.212 259 L CA 0.189 55.007 54.840 -0.036 0.000 0.893 259 L CB 0.525 42.553 42.059 -0.052 0.000 1.138 259 L HN 0.154 nan 8.230 nan 0.000 0.491 260 S N 4.901 120.608 115.700 0.010 0.000 2.499 260 S HA 0.451 4.922 4.470 0.001 0.000 0.275 260 S C -0.653 173.856 174.600 -0.152 0.000 1.257 260 S CA -0.551 57.645 58.200 -0.006 0.000 1.050 260 S CB 0.122 63.319 63.200 -0.006 0.000 0.937 260 S HN 0.719 nan 8.310 nan 0.000 0.490 261 Q N 3.130 122.714 119.800 -0.360 0.000 2.295 261 Q HA 0.220 4.561 4.340 0.001 0.000 0.268 261 Q C 0.353 176.028 176.000 -0.541 0.000 1.010 261 Q CA -0.597 54.879 55.803 -0.546 0.000 0.856 261 Q CB 1.587 29.831 28.738 -0.823 0.000 1.349 261 Q HN 0.652 nan 8.270 nan 0.000 0.412 262 T N 0.338 114.706 114.554 -0.310 0.000 2.881 262 T HA -0.075 4.275 4.350 0.001 0.000 0.270 262 T C 0.758 175.329 174.700 -0.215 0.000 1.068 262 T CA 1.400 63.377 62.100 -0.204 0.000 1.131 262 T CB 0.104 68.893 68.868 -0.131 0.000 0.871 262 T HN 0.400 nan 8.240 nan 0.000 0.479 263 S N -0.132 115.390 115.700 -0.297 0.000 2.609 263 S HA 0.339 4.810 4.470 0.001 0.000 0.250 263 S C -0.651 173.804 174.600 -0.241 0.000 1.112 263 S CA -0.760 57.319 58.200 -0.202 0.000 1.102 263 S CB 0.112 63.242 63.200 -0.116 0.000 1.124 263 S HN 0.274 nan 8.310 nan 0.000 0.460 264 Y N 2.420 122.671 120.300 -0.082 0.000 2.497 264 Y HA 0.060 4.611 4.550 0.001 0.000 0.345 264 Y C 1.437 177.266 175.900 -0.119 0.000 1.204 264 Y CA -0.041 57.998 58.100 -0.101 0.000 1.265 264 Y CB -0.251 38.152 38.460 -0.095 0.000 1.121 264 Y HN 0.573 nan 8.280 nan 0.000 0.493 265 D N -0.037 120.350 120.400 -0.022 0.000 2.123 265 D HA -0.143 4.497 4.640 0.001 0.000 0.200 265 D C 1.641 177.885 176.300 -0.095 0.000 0.976 265 D CA 1.345 55.312 54.000 -0.056 0.000 0.831 265 D CB 0.068 40.834 40.800 -0.056 0.000 0.974 265 D HN 0.272 nan 8.370 nan 0.000 0.469 266 D N -0.182 120.156 120.400 -0.105 0.000 2.123 266 D HA -0.089 4.552 4.640 0.001 0.000 0.200 266 D C 2.090 178.299 176.300 -0.151 0.000 0.976 266 D CA 0.247 54.173 54.000 -0.123 0.000 0.831 266 D CB -0.274 40.454 40.800 -0.119 0.000 0.974 266 D HN 0.091 nan 8.370 nan 0.000 0.469 267 L N 1.293 122.432 121.223 -0.140 0.000 1.989 267 L HA -0.135 4.206 4.340 0.001 0.000 0.211 267 L C 2.184 178.896 176.870 -0.263 0.000 1.071 267 L CA 1.430 56.165 54.840 -0.176 0.000 0.749 267 L CB -0.771 41.245 42.059 -0.072 0.000 0.890 267 L HN -0.013 nan 8.230 nan 0.000 0.431 268 I N -0.822 119.616 120.570 -0.219 0.000 2.208 268 I HA -0.325 3.846 4.170 0.001 0.000 0.245 268 I C 2.747 178.645 176.117 -0.365 0.000 1.097 268 I CA 1.491 62.602 61.300 -0.314 0.000 1.363 268 I CB -0.390 37.466 38.000 -0.240 0.000 1.051 268 I HN 0.316 nan 8.210 nan 0.000 0.413 269 R N 1.194 121.529 120.500 -0.274 0.000 2.091 269 R HA -0.231 4.110 4.340 0.001 0.000 0.238 269 R C 2.277 178.429 176.300 -0.247 0.000 1.136 269 R CA 1.735 57.686 56.100 -0.247 0.000 0.959 269 R CB -0.051 30.147 30.300 -0.171 0.000 0.856 269 R HN 0.161 nan 8.270 nan 0.000 0.437 270 K N -0.469 119.783 120.400 -0.246 0.000 2.026 270 K HA -0.089 4.232 4.320 0.001 0.000 0.208 270 K C 1.910 178.333 176.600 -0.295 0.000 1.048 270 K CA 1.479 57.621 56.287 -0.243 0.000 0.929 270 K CB -0.015 32.345 32.500 -0.233 0.000 0.713 270 K HN 0.008 nan 8.250 nan 0.000 0.439 271 V N 0.077 119.763 119.914 -0.380 0.000 2.307 271 V HA -0.210 3.910 4.120 0.001 0.000 0.245 271 V C 2.074 178.006 176.094 -0.270 0.000 1.045 271 V CA 1.508 63.580 62.300 -0.381 0.000 1.024 271 V CB -0.268 31.181 31.823 -0.624 0.000 0.651 271 V HN 0.100 nan 8.190 nan 0.000 0.449 272 V N 0.073 119.754 119.914 -0.388 0.000 2.594 272 V HA -0.212 3.909 4.120 0.001 0.000 0.253 272 V C 2.525 178.503 176.094 -0.193 0.000 1.069 272 V CA 2.051 64.115 62.300 -0.394 0.000 1.082 272 V CB -0.513 30.920 31.823 -0.650 0.000 0.680 272 V HN 0.594 nan 8.190 nan 0.000 0.469 273 E N 0.159 120.243 120.200 -0.194 0.000 2.152 273 E HA -0.116 4.234 4.350 0.001 0.000 0.192 273 E C 2.022 178.520 176.600 -0.170 0.000 0.983 273 E CA 1.087 57.404 56.400 -0.138 0.000 0.818 273 E CB -0.190 29.429 29.700 -0.135 0.000 0.758 273 E HN 0.340 nan 8.360 nan 0.000 0.467 274 V N -0.142 119.602 119.914 -0.282 0.000 2.307 274 V HA -0.162 3.959 4.120 0.001 0.000 0.245 274 V C 1.740 177.538 176.094 -0.492 0.000 1.045 274 V CA 1.785 63.813 62.300 -0.454 0.000 1.024 274 V CB -0.444 30.948 31.823 -0.719 0.000 0.651 274 V HN 0.281 nan 8.190 nan 0.000 0.449 275 F N -0.636 119.272 119.950 -0.070 0.000 2.698 275 F HA 0.250 4.778 4.527 0.001 0.000 0.295 275 F C 1.142 176.932 175.800 -0.016 0.000 1.124 275 F CA -0.174 57.802 58.000 -0.039 0.000 1.426 275 F CB -0.104 38.836 39.000 -0.101 0.000 1.120 275 F HN -0.052 nan 8.300 nan 0.000 0.583 276 K N 1.012 121.476 120.400 0.107 0.000 4.007 276 K HA -0.175 4.145 4.320 0.001 0.000 0.279 276 K C -2.731 173.971 176.600 0.170 0.000 0.919 276 K CA -0.206 56.154 56.287 0.122 0.000 0.800 276 K CB -1.505 31.046 32.500 0.085 0.000 1.572 276 K HN 0.173 nan 8.250 nan 0.000 0.443 277 P HA 0.030 nan 4.420 nan 0.000 0.277 277 P C 0.760 178.275 177.300 0.359 0.000 1.240 277 P CA -0.021 63.213 63.100 0.224 0.000 0.798 277 P CB 1.371 33.159 31.700 0.148 0.000 0.979 278 G N 2.026 110.992 108.800 0.277 0.000 2.453 278 G HA2 -0.004 3.956 3.960 0.001 0.000 0.215 278 G HA3 -0.004 3.956 3.960 0.001 0.000 0.215 278 G C 0.346 175.458 174.900 0.354 0.000 1.147 278 G CA 0.314 45.562 45.100 0.247 0.000 0.802 278 G HN 0.672 nan 8.290 nan 0.000 0.535 279 K N -1.210 119.412 120.400 0.370 0.000 2.575 279 K HA 0.631 4.952 4.320 0.001 0.000 0.279 279 K C -1.482 175.333 176.600 0.358 0.000 0.969 279 K CA -1.132 55.357 56.287 0.337 0.000 0.868 279 K CB 1.908 34.524 32.500 0.193 0.000 1.457 279 K HN 0.259 nan 8.250 nan 0.000 0.426 280 F N -1.462 118.536 119.950 0.080 0.000 2.719 280 F HA 0.662 5.190 4.527 0.001 0.000 0.309 280 F C -1.609 174.181 175.800 -0.016 0.000 1.138 280 F CA -1.169 56.828 58.000 -0.006 0.000 0.943 280 F CB 1.078 40.004 39.000 -0.122 0.000 1.304 280 F HN 0.405 nan 8.300 nan 0.000 0.445 281 V N -0.520 119.461 119.914 0.110 0.000 2.864 281 V HA 0.985 5.106 4.120 0.001 0.000 0.314 281 V C -0.599 175.471 176.094 -0.039 0.000 1.073 281 V CA -0.234 61.993 62.300 -0.121 0.000 0.956 281 V CB 1.313 33.105 31.823 -0.052 0.000 1.023 281 V HN 1.334 nan 8.190 nan 0.000 0.435 282 T N -0.273 114.124 114.554 -0.262 0.000 2.893 282 T HA 0.843 5.194 4.350 0.001 0.000 0.291 282 T C -0.294 174.172 174.700 -0.391 0.000 1.028 282 T CA -0.012 61.962 62.100 -0.210 0.000 0.995 282 T CB 1.690 70.481 68.868 -0.130 0.000 1.051 282 T HN 1.622 nan 8.240 nan 0.000 0.470 283 T N 0.541 114.871 114.554 -0.373 0.000 2.886 283 T HA 0.715 5.066 4.350 0.001 0.000 0.292 283 T C -1.200 173.210 174.700 -0.482 0.000 1.012 283 T CA -0.904 60.866 62.100 -0.551 0.000 0.982 283 T CB 1.586 70.077 68.868 -0.628 0.000 1.018 283 T HN 0.849 nan 8.240 nan 0.000 0.451 284 L N 2.746 123.521 121.223 -0.746 0.000 2.476 284 L HA 0.757 5.098 4.340 0.001 0.000 0.269 284 L C -2.103 174.539 176.870 -0.380 0.000 0.965 284 L CA -0.720 53.834 54.840 -0.477 0.000 0.845 284 L CB 1.369 43.140 42.059 -0.479 0.000 1.259 284 L HN 0.788 nan 8.230 nan 0.000 0.403 285 F N 4.614 124.513 119.950 -0.085 0.000 2.436 285 F HA 0.781 5.309 4.527 0.002 0.000 0.340 285 F C -0.196 175.689 175.800 0.141 0.000 1.113 285 F CA -0.608 57.449 58.000 0.095 0.000 1.022 285 F CB 2.140 41.062 39.000 -0.129 0.000 1.128 285 F HN 0.156 nan 8.300 nan 0.000 0.466 286 V N 3.747 123.937 119.914 0.459 0.000 2.668 286 V HA 0.348 4.469 4.120 0.001 0.000 0.304 286 V C -0.727 175.585 176.094 0.363 0.000 1.071 286 V CA -0.984 61.535 62.300 0.366 0.000 0.894 286 V CB 1.848 33.794 31.823 0.206 0.000 1.008 286 V HN 0.797 nan 8.190 nan 0.000 0.425 287 N N 2.821 121.656 118.700 0.225 0.000 2.530 287 N HA 0.323 5.064 4.740 0.001 0.000 0.283 287 N C 0.042 175.550 175.510 -0.004 0.000 1.238 287 N CA -0.763 52.257 53.050 -0.050 0.000 0.971 287 N CB 0.490 38.704 38.487 -0.455 0.000 1.195 287 N HN 0.641 nan 8.380 nan 0.000 0.583 288 Q N -1.799 117.977 119.800 -0.041 0.000 2.411 288 Q HA -0.220 4.121 4.340 0.001 0.000 0.305 288 Q C -0.763 175.244 176.000 0.011 0.000 1.273 288 Q CA 1.004 56.800 55.803 -0.011 0.000 0.895 288 Q CB -1.868 26.866 28.738 -0.007 0.000 1.198 288 Q HN 0.855 nan 8.270 nan 0.000 0.470 289 S N -1.884 113.829 115.700 0.023 0.000 2.790 289 S HA 0.754 5.225 4.470 0.001 0.000 0.292 289 S C -0.615 174.002 174.600 0.028 0.000 1.197 289 S CA -0.128 58.090 58.200 0.029 0.000 0.851 289 S CB 2.216 65.442 63.200 0.044 0.000 1.217 289 S HN 0.499 nan 8.310 nan 0.000 0.526 290 S N 0.038 115.751 115.700 0.022 0.000 2.568 290 S HA 0.533 5.004 4.470 0.001 0.000 0.302 290 S C 0.755 175.359 174.600 0.007 0.000 1.082 290 S CA -0.436 57.772 58.200 0.014 0.000 1.009 290 S CB 1.654 64.859 63.200 0.007 0.000 1.069 290 S HN 0.978 nan 8.310 nan 0.000 0.500 291 K N 0.819 121.219 120.400 -0.001 0.000 2.034 291 K HA -0.155 4.166 4.320 0.001 0.000 0.214 291 K C 1.966 178.553 176.600 -0.022 0.000 1.051 291 K CA 2.512 58.788 56.287 -0.018 0.000 0.931 291 K CB -1.013 31.473 32.500 -0.023 0.000 0.715 291 K HN 0.760 nan 8.250 nan 0.000 0.446 292 C N 0.210 119.500 119.300 -0.016 0.000 2.429 292 C HA -0.023 4.438 4.460 0.001 0.000 0.277 292 C C 2.574 177.554 174.990 -0.015 0.000 1.262 292 C CA 0.843 59.851 59.018 -0.018 0.000 1.733 292 C CB -0.919 26.814 27.740 -0.013 0.000 2.010 292 C HN 0.514 nan 8.230 nan 0.000 0.483 293 R N 0.201 120.696 120.500 -0.007 0.000 2.096 293 R HA -0.123 4.217 4.340 0.001 0.000 0.235 293 R C 2.159 178.459 176.300 0.001 0.000 1.127 293 R CA 1.894 57.992 56.100 -0.003 0.000 0.968 293 R CB -0.610 29.692 30.300 0.004 0.000 0.861 293 R HN 0.560 nan 8.270 nan 0.000 0.440 294 T N 0.370 114.923 114.554 -0.001 0.000 2.737 294 T HA -0.073 4.278 4.350 0.001 0.000 0.265 294 T C 1.867 176.541 174.700 -0.042 0.000 1.038 294 T CA 1.161 63.257 62.100 -0.007 0.000 1.144 294 T CB -0.103 68.755 68.868 -0.017 0.000 0.866 294 T HN -0.000 nan 8.240 nan 0.000 0.434 295 V N 1.358 121.239 119.914 -0.055 0.000 2.913 295 V HA 0.026 4.147 4.120 0.001 0.000 0.260 295 V C 2.096 178.163 176.094 -0.046 0.000 1.098 295 V CA 1.111 63.369 62.300 -0.070 0.000 1.121 295 V CB -0.592 31.193 31.823 -0.063 0.000 0.714 295 V HN 0.447 nan 8.190 nan 0.000 0.487 296 L N -0.480 120.727 121.223 -0.027 0.000 2.529 296 L HA 0.209 4.549 4.340 0.001 0.000 0.223 296 L C 2.200 179.064 176.870 -0.009 0.000 1.113 296 L CA 0.764 55.593 54.840 -0.019 0.000 0.861 296 L CB -0.201 41.848 42.059 -0.017 0.000 1.012 296 L HN 0.333 nan 8.230 nan 0.000 0.461 297 A N -1.500 121.323 122.820 0.006 0.000 2.308 297 A HA 0.117 4.438 4.320 0.001 0.000 0.217 297 A C 0.967 178.601 177.584 0.083 0.000 1.216 297 A CA 0.134 52.197 52.037 0.044 0.000 0.864 297 A CB 0.133 19.188 19.000 0.091 0.000 0.902 297 A HN 0.178 nan 8.150 nan 0.000 0.499 298 S N 0.943 116.653 115.700 0.016 0.000 2.449 298 S HA 0.556 5.027 4.470 0.001 0.000 0.310 298 S C -2.975 171.628 174.600 0.004 0.000 1.096 298 S CA -1.738 56.456 58.200 -0.010 0.000 1.095 298 S CB 0.728 63.867 63.200 -0.102 0.000 1.007 298 S HN 0.058 nan 8.310 nan 0.000 0.474 299 P HA 0.017 nan 4.420 nan 0.000 0.261 299 P C 0.163 177.544 177.300 0.135 0.000 1.173 299 P CA 0.313 63.447 63.100 0.055 0.000 0.760 299 P CB 0.305 32.012 31.700 0.012 0.000 0.783 300 Q N 2.111 121.973 119.800 0.104 0.000 2.384 300 Q HA 0.073 4.414 4.340 0.001 0.000 0.207 300 Q C -0.012 176.097 176.000 0.183 0.000 0.904 300 Q CA 0.671 56.532 55.803 0.097 0.000 0.933 300 Q CB 0.077 28.830 28.738 0.025 0.000 1.077 300 Q HN 0.457 nan 8.270 nan 0.000 0.522 301 K N 0.073 120.593 120.400 0.200 0.000 2.551 301 K HA 0.582 4.903 4.320 0.001 0.000 0.269 301 K C -1.265 175.382 176.600 0.079 0.000 0.949 301 K CA -0.571 55.857 56.287 0.236 0.000 0.849 301 K CB 1.659 34.239 32.500 0.133 0.000 1.411 301 K HN -0.168 nan 8.250 nan 0.000 0.432 302 I N 1.035 121.621 120.570 0.026 0.000 2.499 302 I HA 0.263 4.434 4.170 0.001 0.000 0.288 302 I C -0.394 175.792 176.117 0.115 0.000 1.048 302 I CA -0.575 60.663 61.300 -0.104 0.000 1.062 302 I CB 1.803 39.503 38.000 -0.500 0.000 1.238 302 I HN 0.927 nan 8.210 nan 0.000 0.426 303 E N 4.179 124.433 120.200 0.091 0.000 2.585 303 E HA 0.183 4.534 4.350 0.001 0.000 0.252 303 E C 1.153 177.855 176.600 0.169 0.000 0.981 303 E CA 1.209 57.671 56.400 0.104 0.000 0.943 303 E CB 0.322 30.051 29.700 0.048 0.000 0.923 303 E HN 0.922 nan 8.360 nan 0.000 0.486 304 G N 3.587 112.433 108.800 0.077 0.000 2.176 304 G HA2 -0.286 3.675 3.960 0.001 0.000 0.253 304 G HA3 -0.286 3.675 3.960 0.001 0.000 0.253 304 G C -0.225 174.531 174.900 -0.239 0.000 0.979 304 G CA 0.145 45.200 45.100 -0.074 0.000 0.641 304 G HN 0.465 nan 8.290 nan 0.000 0.530 305 F N 0.145 120.125 119.950 0.051 0.000 2.556 305 F HA 0.718 5.246 4.527 0.001 0.000 0.327 305 F C 0.409 176.304 175.800 0.158 0.000 1.059 305 F CA -1.006 57.057 58.000 0.106 0.000 0.953 305 F CB 1.874 40.934 39.000 0.100 0.000 1.227 305 F HN -0.060 nan 8.300 nan 0.000 0.478 306 K N 2.301 122.906 120.400 0.342 0.000 2.358 306 K HA 0.391 4.712 4.320 0.001 0.000 0.260 306 K C -0.620 176.042 176.600 0.103 0.000 0.956 306 K CA -0.809 55.594 56.287 0.193 0.000 0.834 306 K CB 1.264 33.808 32.500 0.074 0.000 1.102 306 K HN 0.743 nan 8.250 nan 0.000 0.431 307 R N 5.240 125.708 120.500 -0.054 0.000 2.399 307 R HA 0.043 4.384 4.340 0.001 0.000 0.324 307 R C 0.627 176.717 176.300 -0.350 0.000 1.030 307 R CA 0.193 55.957 56.100 -0.560 0.000 0.984 307 R CB 0.192 30.158 30.300 -0.556 0.000 0.961 307 R HN 0.746 nan 8.270 nan 0.000 0.433 308 L N 2.381 123.382 121.223 -0.370 0.000 2.202 308 L HA 0.201 4.542 4.340 0.001 0.000 0.205 308 L C 0.304 177.071 176.870 -0.172 0.000 1.083 308 L CA 0.725 55.446 54.840 -0.199 0.000 0.790 308 L CB 0.006 41.984 42.059 -0.134 0.000 0.942 308 L HN 0.630 nan 8.230 nan 0.000 0.452 309 D N -1.987 118.267 120.400 -0.243 0.000 2.602 309 D HA 0.342 4.983 4.640 0.001 0.000 0.236 309 D C -1.715 174.466 176.300 -0.199 0.000 1.209 309 D CA -0.236 53.690 54.000 -0.122 0.000 0.831 309 D CB 3.288 44.132 40.800 0.072 0.000 1.478 309 D HN -0.149 nan 8.370 nan 0.000 0.438 310 C N 1.674 120.928 119.300 -0.076 0.000 2.705 310 C HA 0.499 4.960 4.460 0.001 0.000 0.369 310 C C -1.541 173.466 174.990 0.028 0.000 1.069 310 C CA -0.213 58.752 59.018 -0.087 0.000 1.260 310 C CB 0.749 28.402 27.740 -0.145 0.000 1.764 310 C HN 0.651 nan 8.230 nan 0.000 0.469 311 Q N 3.307 123.175 119.800 0.113 0.000 2.305 311 Q HA 0.692 5.033 4.340 0.001 0.000 0.271 311 Q C -0.578 175.475 176.000 0.089 0.000 1.046 311 Q CA -0.073 55.801 55.803 0.119 0.000 0.798 311 Q CB 2.191 31.036 28.738 0.177 0.000 1.286 311 Q HN 0.933 nan 8.270 nan 0.000 0.435 312 S N 1.653 117.373 115.700 0.034 0.000 2.648 312 S HA 1.011 5.482 4.470 0.001 0.000 0.305 312 S C -0.907 173.687 174.600 -0.010 0.000 1.094 312 S CA -0.331 57.867 58.200 -0.003 0.000 0.983 312 S CB 2.109 65.274 63.200 -0.058 0.000 1.101 312 S HN 0.750 nan 8.310 nan 0.000 0.514 313 A N 1.748 124.513 122.820 -0.091 0.000 2.604 313 A HA 0.686 5.007 4.320 0.001 0.000 0.295 313 A C -0.972 176.308 177.584 -0.507 0.000 1.067 313 A CA -0.881 50.949 52.037 -0.345 0.000 0.683 313 A CB 1.359 19.992 19.000 -0.612 0.000 1.281 313 A HN 0.814 nan 8.150 nan 0.000 0.407 314 M N 1.929 121.252 119.600 -0.463 0.000 2.238 314 M HA 0.566 5.046 4.480 0.001 0.000 0.350 314 M C -1.330 174.718 176.300 -0.420 0.000 1.138 314 M CA 0.030 55.125 55.300 -0.341 0.000 1.040 314 M CB 0.842 33.381 32.600 -0.101 0.000 1.639 314 M HN 0.650 nan 8.290 nan 0.000 0.451 315 F N 0.519 120.551 119.950 0.137 0.000 2.697 315 F HA 0.430 4.958 4.527 0.002 0.000 0.386 315 F C 1.644 177.571 175.800 0.212 0.000 1.154 315 F CA -1.160 56.945 58.000 0.176 0.000 1.108 315 F CB 0.044 39.219 39.000 0.291 0.000 1.429 315 F HN 0.605 nan 8.300 nan 0.000 0.509 316 N N 0.024 119.004 118.700 0.466 0.000 2.036 316 N HA -0.233 4.508 4.740 0.001 0.000 0.199 316 N C 0.427 176.090 175.510 0.254 0.000 1.036 316 N CA 2.135 55.375 53.050 0.316 0.000 0.870 316 N CB -0.005 38.668 38.487 0.309 0.000 1.055 316 N HN 0.526 nan 8.380 nan 0.000 0.436 317 D N -2.111 118.464 120.400 0.292 0.000 2.473 317 D HA 0.056 4.697 4.640 0.001 0.000 0.242 317 D C -0.344 175.980 176.300 0.040 0.000 1.106 317 D CA 0.132 54.183 54.000 0.085 0.000 0.854 317 D CB 0.439 41.195 40.800 -0.073 0.000 1.192 317 D HN 0.167 nan 8.370 nan 0.000 0.503 318 Y N 1.496 122.009 120.300 0.356 0.000 2.352 318 Y HA 0.334 4.885 4.550 0.001 0.000 0.326 318 Y C 0.547 176.611 175.900 0.273 0.000 1.166 318 Y CA -0.572 57.752 58.100 0.373 0.000 1.182 318 Y CB 0.842 39.670 38.460 0.614 0.000 1.216 318 Y HN -0.341 nan 8.280 nan 0.000 0.474 319 N N 1.423 120.329 118.700 0.344 0.000 2.456 319 N HA 0.536 5.277 4.740 0.001 0.000 0.296 319 N C -1.725 173.877 175.510 0.153 0.000 1.102 319 N CA -0.556 52.575 53.050 0.136 0.000 0.924 319 N CB 1.294 39.823 38.487 0.071 0.000 1.186 319 N HN 0.495 nan 8.380 nan 0.000 0.492 320 F N 1.552 121.364 119.950 -0.230 0.000 2.613 320 F HA 0.710 5.237 4.527 0.001 0.000 0.310 320 F C -1.555 174.074 175.800 -0.285 0.000 1.085 320 F CA -0.789 57.001 58.000 -0.350 0.000 0.945 320 F CB 1.270 39.941 39.000 -0.548 0.000 1.298 320 F HN 0.188 nan 8.300 nan 0.000 0.455 321 V N 6.530 125.638 119.914 -1.343 0.000 2.668 321 V HA 0.555 4.676 4.120 0.001 0.000 0.304 321 V C -2.127 173.304 176.094 -1.105 0.000 1.071 321 V CA -0.603 61.168 62.300 -0.881 0.000 0.894 321 V CB 1.753 33.299 31.823 -0.461 0.000 1.008 321 V HN 0.723 nan 8.190 nan 0.000 0.425 322 F N 6.180 125.709 119.950 -0.701 0.000 2.482 322 F HA 0.862 5.390 4.527 0.001 0.000 0.331 322 F C -0.025 175.602 175.800 -0.288 0.000 1.115 322 F CA 0.278 58.003 58.000 -0.458 0.000 0.955 322 F CB 2.106 41.039 39.000 -0.112 0.000 1.136 322 F HN 0.676 nan 8.300 nan 0.000 0.452 323 T N 1.909 115.834 114.554 -1.047 0.000 2.916 323 T HA 0.666 5.017 4.350 0.001 0.000 0.292 323 T C -1.127 172.837 174.700 -1.227 0.000 1.055 323 T CA -0.815 60.717 62.100 -0.947 0.000 1.009 323 T CB 1.591 70.176 68.868 -0.470 0.000 1.118 323 T HN 0.729 nan 8.240 nan 0.000 0.497 324 S N 1.202 116.343 115.700 -0.931 0.000 2.614 324 S HA 0.748 5.219 4.470 0.001 0.000 0.288 324 S C -1.757 172.409 174.600 -0.723 0.000 1.137 324 S CA -0.744 57.059 58.200 -0.661 0.000 0.992 324 S CB 0.216 63.222 63.200 -0.324 0.000 1.026 324 S HN 0.575 nan 8.310 nan 0.000 0.486 325 F N 2.107 121.669 119.950 -0.647 0.000 2.593 325 F HA 0.861 5.389 4.527 0.001 0.000 0.320 325 F C 0.356 176.000 175.800 -0.260 0.000 1.060 325 F CA -0.592 57.075 58.000 -0.554 0.000 0.940 325 F CB 2.322 40.679 39.000 -1.071 0.000 1.268 325 F HN 0.732 nan 8.300 nan 0.000 0.475 326 A N 2.052 125.023 122.820 0.252 0.000 2.486 326 A HA 0.609 4.930 4.320 0.001 0.000 0.300 326 A C -1.017 176.728 177.584 0.269 0.000 1.048 326 A CA -0.967 51.223 52.037 0.255 0.000 0.696 326 A CB 1.492 20.555 19.000 0.105 0.000 1.278 326 A HN 0.744 nan 8.150 nan 0.000 0.405 327 K N 1.541 121.993 120.400 0.088 0.000 2.440 327 K HA 0.274 4.595 4.320 0.001 0.000 0.270 327 K C -0.130 176.347 176.600 -0.205 0.000 0.980 327 K CA 0.740 56.814 56.287 -0.355 0.000 0.953 327 K CB 0.078 32.420 32.500 -0.262 0.000 0.925 327 K HN 0.748 nan 8.250 nan 0.000 0.497 328 K N 0.000 120.233 120.400 -0.279 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 328 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543