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 2zii_1_C DATA FIRST_RESID 63 DATA SEQUENCE NIPTLTLMEE VLLMGLRDRE GYLSFWNDSI SYALRGCIII ELALRGKIRI DATA SEQUENCE LDDSARKRFD LSERLIEVID SSKTGEVLLD ETLQLMKNDE PLSISNWIDL DATA SEQUENCE LSGETWNLLK INYQLKQVRE RLAKGLVDKG VLRTEMKNFF LFDMATHPIA DATA SEQUENCE DASCKEAIKR RVLSVLVSRN MELSYNEYFP ETTSFKIIRT LALICGSYGA DATA SEQUENCE NVLENVLTTL EYEKRDKAIS RAEEIMAQFS QYPFDLEKET ELGVSVNLNK DATA SEQUENCE EVKEEIENNP GHDLQLEVIA GVFEVFSRM 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 63 N HA 0.000 nan 4.740 nan 0.000 0.220 63 N C 0.000 175.481 175.510 -0.048 0.000 1.280 63 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 63 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 64 I N 2.755 123.309 120.570 -0.027 0.000 2.353 64 I HA 0.509 4.679 4.170 -0.001 0.000 0.293 64 I C -2.157 173.956 176.117 -0.007 0.000 0.992 64 I CA -1.634 59.663 61.300 -0.005 0.000 1.268 64 I CB 1.892 39.900 38.000 0.013 0.000 1.387 64 I HN 0.299 nan 8.210 nan 0.000 0.478 65 P HA 0.204 nan 4.420 nan 0.000 0.274 65 P C 0.440 177.812 177.300 0.120 0.000 1.260 65 P CA -0.345 62.793 63.100 0.064 0.000 0.793 65 P CB 0.509 32.325 31.700 0.194 0.000 1.048 66 T N -1.064 113.604 114.554 0.190 0.000 2.814 66 T HA 0.085 4.435 4.350 -0.001 0.000 0.254 66 T C 0.818 175.606 174.700 0.146 0.000 1.037 66 T CA 0.686 62.898 62.100 0.185 0.000 1.143 66 T CB -0.383 68.667 68.868 0.304 0.000 0.866 66 T HN 0.158 nan 8.240 nan 0.000 0.431 67 L N 2.963 124.271 121.223 0.143 0.000 2.349 67 L HA 0.316 4.655 4.340 -0.001 0.000 0.275 67 L C 0.920 177.839 176.870 0.082 0.000 1.115 67 L CA -0.860 54.018 54.840 0.064 0.000 0.820 67 L CB 0.656 42.712 42.059 -0.006 0.000 1.135 67 L HN 0.267 nan 8.230 nan 0.000 0.445 68 T N -0.588 113.998 114.554 0.053 0.000 2.868 68 T HA 0.241 4.591 4.350 -0.001 0.000 0.292 68 T C 1.308 176.038 174.700 0.051 0.000 1.028 68 T CA -0.714 61.420 62.100 0.057 0.000 1.059 68 T CB 1.003 69.894 68.868 0.038 0.000 0.991 68 T HN 0.444 nan 8.240 nan 0.000 0.531 69 L N 0.518 121.778 121.223 0.062 0.000 2.127 69 L HA -0.122 4.217 4.340 -0.001 0.000 0.211 69 L C 2.820 179.708 176.870 0.030 0.000 1.089 69 L CA 1.381 56.251 54.840 0.049 0.000 0.757 69 L CB -0.692 41.408 42.059 0.070 0.000 0.899 69 L HN 0.687 nan 8.230 nan 0.000 0.434 70 M N -0.672 118.952 119.600 0.040 0.000 2.108 70 M HA -0.251 4.229 4.480 -0.001 0.000 0.261 70 M C 2.112 178.431 176.300 0.031 0.000 1.066 70 M CA 1.854 57.180 55.300 0.043 0.000 1.107 70 M CB -0.447 32.183 32.600 0.050 0.000 1.356 70 M HN 0.115 nan 8.290 nan 0.000 0.406 71 E N -0.140 120.069 120.200 0.016 0.000 2.077 71 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 71 E C 2.041 178.628 176.600 -0.021 0.000 0.989 71 E CA 1.259 57.656 56.400 -0.005 0.000 0.800 71 E CB -0.119 29.569 29.700 -0.020 0.000 0.746 71 E HN 0.534 nan 8.360 nan 0.000 0.452 72 E N 0.250 120.435 120.200 -0.026 0.000 2.058 72 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 72 E C 2.243 178.816 176.600 -0.045 0.000 0.997 72 E CA 1.448 57.818 56.400 -0.051 0.000 0.801 72 E CB -0.078 29.588 29.700 -0.057 0.000 0.746 72 E HN 0.125 nan 8.360 nan 0.000 0.450 73 V N 1.972 121.866 119.914 -0.033 0.000 2.407 73 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 73 V C 2.383 178.474 176.094 -0.006 0.000 1.055 73 V CA 1.233 63.509 62.300 -0.039 0.000 1.049 73 V CB -0.471 31.322 31.823 -0.051 0.000 0.662 73 V HN 0.307 nan 8.190 nan 0.000 0.455 74 L N -0.664 120.575 121.223 0.028 0.000 1.989 74 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 74 L C 2.562 179.457 176.870 0.041 0.000 1.071 74 L CA 1.744 56.624 54.840 0.067 0.000 0.749 74 L CB -0.409 41.691 42.059 0.069 0.000 0.890 74 L HN 0.281 nan 8.230 nan 0.000 0.431 75 L N -0.618 120.607 121.223 0.004 0.000 1.997 75 L HA -0.334 4.006 4.340 -0.001 0.000 0.216 75 L C 2.699 179.570 176.870 0.002 0.000 1.074 75 L CA 1.938 56.774 54.840 -0.007 0.000 0.763 75 L CB -1.419 40.613 42.059 -0.044 0.000 0.890 75 L HN 0.381 nan 8.230 nan 0.000 0.434 76 M N -0.805 118.786 119.600 -0.015 0.000 2.331 76 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 76 M C 2.070 178.371 176.300 0.003 0.000 1.072 76 M CA 1.643 56.931 55.300 -0.020 0.000 1.065 76 M CB -1.661 30.913 32.600 -0.044 0.000 1.392 76 M HN 0.398 nan 8.290 nan 0.000 0.427 77 G N -0.153 108.666 108.800 0.031 0.000 2.623 77 G HA2 0.165 4.124 3.960 -0.001 0.000 0.214 77 G HA3 0.165 4.124 3.960 -0.001 0.000 0.214 77 G C 0.828 175.797 174.900 0.115 0.000 1.138 77 G CA -0.143 44.999 45.100 0.069 0.000 0.794 77 G HN 0.329 nan 8.290 nan 0.000 0.535 78 L N 0.933 122.216 121.223 0.099 0.000 2.379 78 L HA 0.460 4.800 4.340 -0.001 0.000 0.269 78 L C 0.638 177.553 176.870 0.075 0.000 1.084 78 L CA -1.127 53.786 54.840 0.121 0.000 0.802 78 L CB 1.073 43.192 42.059 0.101 0.000 1.175 78 L HN 0.058 nan 8.230 nan 0.000 0.448 79 R N 0.703 121.246 120.500 0.071 0.000 2.840 79 R HA 0.051 4.390 4.340 -0.001 0.000 0.282 79 R C 0.053 176.372 176.300 0.031 0.000 1.133 79 R CA -0.744 55.375 56.100 0.032 0.000 1.208 79 R CB 0.404 30.710 30.300 0.011 0.000 1.160 79 R HN 0.553 nan 8.270 nan 0.000 0.576 80 D N 0.406 120.817 120.400 0.019 0.000 2.269 80 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 80 D C 1.842 178.157 176.300 0.025 0.000 0.963 80 D CA 1.377 55.388 54.000 0.018 0.000 0.864 80 D CB 0.129 40.936 40.800 0.011 0.000 0.936 80 D HN 0.570 nan 8.370 nan 0.000 0.505 81 R N 0.651 121.167 120.500 0.027 0.000 1.850 81 R HA 0.581 4.921 4.340 -0.001 0.000 0.152 81 R C 1.130 177.456 176.300 0.043 0.000 2.001 81 R CA 1.008 57.126 56.100 0.030 0.000 1.578 81 R CB -0.957 29.355 30.300 0.021 0.000 1.261 81 R HN 0.228 nan 8.270 nan 0.000 0.478 82 E N -1.125 119.100 120.200 0.042 0.000 2.263 82 E HA 0.615 4.965 4.350 -0.001 0.000 0.264 82 E C 0.757 177.396 176.600 0.065 0.000 0.923 82 E CA -0.421 56.015 56.400 0.061 0.000 0.802 82 E CB 0.807 30.538 29.700 0.053 0.000 1.228 82 E HN 2.144 nan 8.360 nan 0.000 0.417 83 G N -0.568 108.302 108.800 0.117 0.000 2.760 83 G HA2 0.258 4.218 3.960 -0.001 0.000 0.246 83 G HA3 0.258 4.218 3.960 -0.001 0.000 0.246 83 G C -0.227 174.781 174.900 0.180 0.000 1.359 83 G CA 0.300 45.482 45.100 0.137 0.000 0.861 83 G HN 2.109 nan 8.290 nan 0.000 0.541 84 Y N -2.792 117.536 120.300 0.047 0.000 2.665 84 Y HA 0.840 5.390 4.550 -0.000 0.000 0.336 84 Y C 0.891 176.812 175.900 0.035 0.000 1.085 84 Y CA -1.110 57.018 58.100 0.047 0.000 1.096 84 Y CB 0.663 39.164 38.460 0.068 0.000 1.301 84 Y HN 0.493 nan 8.280 nan 0.000 0.493 85 L N 0.931 122.262 121.223 0.181 0.000 2.630 85 L HA 0.445 4.785 4.340 -0.001 0.000 0.180 85 L C 1.397 178.353 176.870 0.144 0.000 1.221 85 L CA 0.460 55.344 54.840 0.074 0.000 0.853 85 L CB -0.682 41.406 42.059 0.048 0.000 1.172 85 L HN 0.892 nan 8.230 nan 0.000 0.508 86 S N 0.351 116.150 115.700 0.166 0.000 2.531 86 S HA 0.470 4.940 4.470 -0.001 0.000 0.279 86 S C 0.009 174.778 174.600 0.283 0.000 1.305 86 S CA -0.312 57.977 58.200 0.148 0.000 1.058 86 S CB -0.769 62.455 63.200 0.040 0.000 0.899 86 S HN 0.122 nan 8.310 nan 0.000 0.493 87 F N 3.090 123.184 119.950 0.239 0.000 2.518 87 F HA 0.397 4.924 4.527 -0.001 0.000 0.359 87 F C 0.531 176.401 175.800 0.116 0.000 1.118 87 F CA -1.091 57.038 58.000 0.215 0.000 1.287 87 F CB -0.138 38.973 39.000 0.184 0.000 1.132 87 F HN 0.859 nan 8.300 nan 0.000 0.587 88 W N 7.665 128.910 121.300 -0.093 0.000 2.745 88 W HA 0.225 4.885 4.660 -0.001 0.000 0.370 88 W C -0.483 176.012 176.519 -0.040 0.000 1.274 88 W CA 0.013 57.310 57.345 -0.080 0.000 1.502 88 W CB -0.274 29.115 29.460 -0.118 0.000 1.589 88 W HN 0.946 nan 8.180 nan 0.000 0.482 89 N N 2.424 120.873 118.700 -0.418 0.000 2.491 89 N HA 0.176 4.916 4.740 -0.001 0.000 0.279 89 N C 0.385 175.569 175.510 -0.544 0.000 1.236 89 N CA -0.327 52.529 53.050 -0.324 0.000 0.982 89 N CB 0.464 38.823 38.487 -0.214 0.000 1.194 89 N HN 0.242 nan 8.380 nan 0.000 0.582 90 D N -1.866 118.367 120.400 -0.279 0.000 2.342 90 D HA 0.124 4.764 4.640 -0.001 0.000 0.221 90 D C 0.557 176.751 176.300 -0.177 0.000 1.101 90 D CA -0.023 53.848 54.000 -0.216 0.000 0.837 90 D CB -0.106 40.663 40.800 -0.052 0.000 0.938 90 D HN 0.354 nan 8.370 nan 0.000 0.508 91 S N 0.431 116.001 115.700 -0.216 0.000 2.329 91 S HA -0.041 4.428 4.470 -0.001 0.000 0.215 91 S C 1.765 176.278 174.600 -0.145 0.000 1.031 91 S CA 0.467 58.579 58.200 -0.147 0.000 0.985 91 S CB -0.315 62.796 63.200 -0.148 0.000 0.917 91 S HN 0.398 nan 8.310 nan 0.000 0.441 92 I N 1.633 122.024 120.570 -0.299 0.000 2.181 92 I HA -0.293 3.876 4.170 -0.001 0.000 0.247 92 I C 2.410 178.333 176.117 -0.324 0.000 1.081 92 I CA 1.991 63.076 61.300 -0.358 0.000 1.340 92 I CB -0.345 37.327 38.000 -0.546 0.000 1.036 92 I HN 0.459 nan 8.210 nan 0.000 0.417 93 S N -0.336 115.105 115.700 -0.433 0.000 2.382 93 S HA -0.308 4.161 4.470 -0.001 0.000 0.228 93 S C 2.171 176.844 174.600 0.120 0.000 1.027 93 S CA 1.412 59.555 58.200 -0.095 0.000 0.991 93 S CB -0.966 62.274 63.200 0.067 0.000 0.823 93 S HN 0.669 nan 8.310 nan 0.000 0.469 94 Y N 2.199 122.489 120.300 -0.017 0.000 2.220 94 Y HA 0.209 4.759 4.550 -0.001 0.000 0.291 94 Y C 2.709 178.677 175.900 0.113 0.000 1.129 94 Y CA 0.769 58.904 58.100 0.057 0.000 1.161 94 Y CB -0.923 37.564 38.460 0.044 0.000 0.997 94 Y HN 0.372 nan 8.280 nan 0.000 0.522 95 A N -0.052 122.898 122.820 0.217 0.000 1.972 95 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 95 A C 2.290 179.979 177.584 0.176 0.000 1.169 95 A CA 1.500 53.677 52.037 0.233 0.000 0.635 95 A CB -1.041 17.980 19.000 0.035 0.000 0.810 95 A HN 0.532 nan 8.150 nan 0.000 0.446 96 L N -0.920 120.359 121.223 0.093 0.000 2.079 96 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 96 L C 2.852 179.775 176.870 0.088 0.000 1.081 96 L CA 1.104 56.002 54.840 0.096 0.000 0.752 96 L CB -0.491 41.645 42.059 0.129 0.000 0.896 96 L HN 0.321 nan 8.230 nan 0.000 0.433 97 R N 0.176 120.706 120.500 0.049 0.000 2.080 97 R HA -0.112 4.228 4.340 -0.001 0.000 0.236 97 R C 2.267 178.562 176.300 -0.009 0.000 1.137 97 R CA 1.394 57.495 56.100 0.000 0.000 0.943 97 R CB -1.702 28.551 30.300 -0.078 0.000 0.846 97 R HN 0.387 nan 8.270 nan 0.000 0.431 98 G N 0.976 109.767 108.800 -0.015 0.000 2.513 98 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.219 98 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.219 98 G C 1.744 176.703 174.900 0.097 0.000 1.160 98 G CA 1.370 46.461 45.100 -0.016 0.000 0.767 98 G HN 0.368 nan 8.290 nan 0.000 0.571 99 C N 0.299 119.723 119.300 0.206 0.000 2.398 99 C HA -0.068 4.392 4.460 -0.001 0.000 0.276 99 C C 2.846 177.883 174.990 0.078 0.000 1.222 99 C CA 0.746 59.862 59.018 0.163 0.000 1.746 99 C CB -1.160 26.656 27.740 0.126 0.000 2.039 99 C HN 0.510 nan 8.230 nan 0.000 0.470 100 I N 0.632 121.228 120.570 0.042 0.000 2.118 100 I HA -0.268 3.902 4.170 -0.001 0.000 0.241 100 I C 2.285 178.384 176.117 -0.031 0.000 1.070 100 I CA 1.915 63.215 61.300 -0.001 0.000 1.327 100 I CB -0.405 37.586 38.000 -0.016 0.000 1.034 100 I HN 0.271 nan 8.210 nan 0.000 0.405 101 I N 0.252 120.798 120.570 -0.040 0.000 2.226 101 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 101 I C 2.381 178.471 176.117 -0.045 0.000 1.100 101 I CA 1.643 62.902 61.300 -0.069 0.000 1.374 101 I CB -0.237 37.723 38.000 -0.067 0.000 1.057 101 I HN 0.143 nan 8.210 nan 0.000 0.413 102 I N 0.097 120.669 120.570 0.003 0.000 2.179 102 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 102 I C 2.570 178.691 176.117 0.007 0.000 1.088 102 I CA 1.348 62.666 61.300 0.030 0.000 1.357 102 I CB -0.278 37.801 38.000 0.132 0.000 1.051 102 I HN 0.204 nan 8.210 nan 0.000 0.409 103 E N 1.270 121.482 120.200 0.020 0.000 2.038 103 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 103 E C 2.146 178.733 176.600 -0.022 0.000 1.000 103 E CA 1.591 57.999 56.400 0.013 0.000 0.803 103 E CB -0.365 29.348 29.700 0.021 0.000 0.750 103 E HN 0.375 nan 8.360 nan 0.000 0.448 104 L N -0.263 120.931 121.223 -0.047 0.000 2.042 104 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 104 L C 2.468 179.295 176.870 -0.071 0.000 1.076 104 L CA 1.290 56.087 54.840 -0.072 0.000 0.749 104 L CB -0.543 41.447 42.059 -0.115 0.000 0.893 104 L HN 0.225 nan 8.230 nan 0.000 0.432 105 A N -0.601 122.172 122.820 -0.077 0.000 1.930 105 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 105 A C 2.081 179.600 177.584 -0.108 0.000 1.175 105 A CA 1.224 53.205 52.037 -0.093 0.000 0.627 105 A CB -0.480 18.456 19.000 -0.107 0.000 0.815 105 A HN 0.264 nan 8.150 nan 0.000 0.443 106 L N -0.530 120.636 121.223 -0.096 0.000 2.291 106 L HA 0.032 4.371 4.340 -0.001 0.000 0.214 106 L C 2.001 178.845 176.870 -0.044 0.000 1.120 106 L CA 1.401 56.180 54.840 -0.102 0.000 0.799 106 L CB -0.678 41.356 42.059 -0.042 0.000 0.925 106 L HN 0.326 nan 8.230 nan 0.000 0.446 107 R N -0.900 119.581 120.500 -0.031 0.000 2.426 107 R HA 0.266 4.605 4.340 -0.001 0.000 0.263 107 R C 1.053 177.347 176.300 -0.009 0.000 0.961 107 R CA 0.497 56.590 56.100 -0.011 0.000 1.086 107 R CB -0.063 30.230 30.300 -0.012 0.000 1.186 107 R HN 0.284 nan 8.270 nan 0.000 0.537 108 G N 1.904 110.695 108.800 -0.016 0.000 2.321 108 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.287 108 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.287 108 G C 0.833 175.733 174.900 -0.000 0.000 1.018 108 G CA 0.564 45.673 45.100 0.014 0.000 0.855 108 G HN 0.270 nan 8.290 nan 0.000 0.507 109 K N -0.853 119.529 120.400 -0.029 0.000 2.284 109 K HA 0.253 4.572 4.320 -0.001 0.000 0.198 109 K C 1.469 178.034 176.600 -0.058 0.000 1.048 109 K CA 1.180 57.441 56.287 -0.043 0.000 0.987 109 K CB 0.428 32.892 32.500 -0.060 0.000 0.800 109 K HN 0.827 nan 8.250 nan 0.000 0.486 110 I N -1.851 118.680 120.570 -0.066 0.000 2.934 110 I HA 0.528 4.698 4.170 -0.001 0.000 0.306 110 I C -0.660 175.421 176.117 -0.059 0.000 1.110 110 I CA -1.228 60.026 61.300 -0.077 0.000 1.019 110 I CB 2.443 40.372 38.000 -0.119 0.000 1.227 110 I HN -0.241 nan 8.210 nan 0.000 0.434 111 R N 3.513 123.982 120.500 -0.052 0.000 2.710 111 R HA 0.502 4.842 4.340 -0.001 0.000 0.270 111 R C -2.038 174.232 176.300 -0.050 0.000 1.021 111 R CA -0.760 55.309 56.100 -0.051 0.000 0.889 111 R CB 2.303 32.587 30.300 -0.028 0.000 1.243 111 R HN 0.831 nan 8.270 nan 0.000 0.464 112 I N 2.941 123.472 120.570 -0.066 0.000 2.533 112 I HA 0.040 4.210 4.170 -0.001 0.000 0.284 112 I C 0.155 176.252 176.117 -0.032 0.000 1.109 112 I CA -0.417 60.851 61.300 -0.053 0.000 1.412 112 I CB 0.410 38.360 38.000 -0.083 0.000 1.396 112 I HN 0.546 nan 8.210 nan 0.000 0.543 113 L N 8.010 129.222 121.223 -0.017 0.000 2.628 113 L HA -0.034 4.306 4.340 -0.001 0.000 0.274 113 L C 0.334 177.199 176.870 -0.008 0.000 1.209 113 L CA 0.606 55.441 54.840 -0.009 0.000 0.930 113 L CB -0.226 41.829 42.059 -0.007 0.000 1.183 113 L HN 0.638 nan 8.230 nan 0.000 0.492 114 D N 3.270 123.667 120.400 -0.005 0.000 3.032 114 D HA 0.039 4.679 4.640 -0.001 0.000 0.241 114 D C -0.206 176.098 176.300 0.007 0.000 1.196 114 D CA 0.023 54.023 54.000 -0.000 0.000 0.927 114 D CB -0.278 40.520 40.800 -0.002 0.000 1.129 114 D HN 0.549 nan 8.370 nan 0.000 0.458 115 D N -1.062 119.344 120.400 0.011 0.000 2.388 115 D HA 0.112 4.751 4.640 -0.001 0.000 0.254 115 D C 0.902 177.222 176.300 0.034 0.000 1.111 115 D CA -0.188 53.825 54.000 0.021 0.000 0.993 115 D CB 1.631 42.444 40.800 0.021 0.000 1.118 115 D HN 0.200 nan 8.370 nan 0.000 0.502 116 S N 0.145 115.870 115.700 0.042 0.000 2.526 116 S HA 0.157 4.627 4.470 -0.001 0.000 0.220 116 S C 1.549 176.192 174.600 0.072 0.000 1.017 116 S CA 0.386 58.616 58.200 0.049 0.000 0.930 116 S CB 0.359 63.580 63.200 0.035 0.000 0.856 116 S HN 0.423 nan 8.310 nan 0.000 0.497 117 A N 3.009 125.880 122.820 0.086 0.000 2.172 117 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 117 A C 2.209 179.937 177.584 0.240 0.000 1.154 117 A CA 0.990 53.111 52.037 0.141 0.000 0.701 117 A CB -0.746 18.333 19.000 0.133 0.000 0.789 117 A HN 0.784 nan 8.150 nan 0.000 0.465 118 R N 0.095 120.696 120.500 0.168 0.000 2.189 118 R HA -0.058 4.281 4.340 -0.001 0.000 0.223 118 R C 1.410 177.881 176.300 0.284 0.000 1.092 118 R CA 1.562 57.779 56.100 0.194 0.000 0.989 118 R CB -0.361 29.988 30.300 0.082 0.000 0.876 118 R HN 0.393 nan 8.270 nan 0.000 0.457 119 K N 0.310 120.821 120.400 0.185 0.000 2.296 119 K HA 0.004 4.324 4.320 -0.001 0.000 0.200 119 K C 2.317 178.952 176.600 0.059 0.000 1.048 119 K CA 1.115 57.471 56.287 0.116 0.000 0.966 119 K CB -0.084 32.456 32.500 0.067 0.000 0.754 119 K HN 0.333 nan 8.250 nan 0.000 0.466 120 R N 1.256 121.760 120.500 0.007 0.000 2.369 120 R HA 0.022 4.362 4.340 -0.001 0.000 0.200 120 R C 0.016 175.923 176.300 -0.654 0.000 1.046 120 R CA 0.986 56.882 56.100 -0.339 0.000 1.057 120 R CB -1.153 28.867 30.300 -0.467 0.000 0.888 120 R HN 0.053 nan 8.270 nan 0.000 0.474 121 F N -0.923 119.036 119.950 0.015 0.000 2.601 121 F HA 0.360 4.887 4.527 -0.001 0.000 0.309 121 F C -0.463 175.350 175.800 0.023 0.000 1.089 121 F CA -1.806 56.203 58.000 0.017 0.000 0.940 121 F CB 1.748 40.756 39.000 0.014 0.000 1.273 121 F HN -0.067 nan 8.300 nan 0.000 0.450 122 D N 1.918 122.440 120.400 0.204 0.000 2.419 122 D HA 0.074 4.714 4.640 -0.001 0.000 0.236 122 D C 1.585 177.967 176.300 0.136 0.000 1.165 122 D CA 0.260 54.342 54.000 0.137 0.000 0.882 122 D CB 0.799 41.668 40.800 0.114 0.000 1.201 122 D HN 0.454 nan 8.370 nan 0.000 0.443 123 L N 1.230 122.517 121.223 0.106 0.000 1.991 123 L HA -0.329 4.011 4.340 -0.001 0.000 0.221 123 L C 2.367 179.275 176.870 0.063 0.000 1.079 123 L CA 2.156 57.044 54.840 0.082 0.000 0.778 123 L CB -0.954 41.154 42.059 0.082 0.000 0.893 123 L HN 0.427 nan 8.230 nan 0.000 0.437 124 S N -1.338 114.402 115.700 0.066 0.000 2.500 124 S HA -0.107 4.362 4.470 -0.001 0.000 0.239 124 S C 1.476 176.102 174.600 0.043 0.000 0.989 124 S CA 0.782 59.012 58.200 0.050 0.000 0.951 124 S CB -0.237 62.995 63.200 0.055 0.000 0.759 124 S HN 0.401 nan 8.310 nan 0.000 0.523 125 E N 1.023 121.256 120.200 0.055 0.000 2.479 125 E HA 0.196 4.546 4.350 -0.001 0.000 0.193 125 E C 0.205 176.767 176.600 -0.064 0.000 1.049 125 E CA 0.071 56.482 56.400 0.019 0.000 0.870 125 E CB 0.081 29.840 29.700 0.098 0.000 0.944 125 E HN 0.586 nan 8.360 nan 0.000 0.492 126 R N 0.692 121.179 120.500 -0.021 0.000 2.308 126 R HA 0.322 4.661 4.340 -0.001 0.000 0.305 126 R C 0.192 176.469 176.300 -0.038 0.000 1.053 126 R CA -0.327 55.744 56.100 -0.048 0.000 0.957 126 R CB 0.911 31.212 30.300 0.003 0.000 1.022 126 R HN -0.050 nan 8.270 nan 0.000 0.461 127 L N 4.868 126.055 121.223 -0.060 0.000 2.439 127 L HA 0.270 4.610 4.340 -0.001 0.000 0.269 127 L C 0.642 177.530 176.870 0.030 0.000 1.179 127 L CA -0.155 54.679 54.840 -0.011 0.000 0.828 127 L CB 0.228 42.265 42.059 -0.037 0.000 1.106 127 L HN 0.514 nan 8.230 nan 0.000 0.467 128 I N -0.063 120.566 120.570 0.098 0.000 2.525 128 I HA 0.560 4.729 4.170 -0.001 0.000 0.301 128 I C -0.523 175.637 176.117 0.073 0.000 0.992 128 I CA -0.542 60.798 61.300 0.067 0.000 1.162 128 I CB 1.966 39.990 38.000 0.040 0.000 1.332 128 I HN 0.745 nan 8.210 nan 0.000 0.458 129 E N 5.027 125.239 120.200 0.019 0.000 2.248 129 E HA 0.387 4.737 4.350 -0.001 0.000 0.267 129 E C -1.526 175.062 176.600 -0.020 0.000 0.877 129 E CA -0.744 55.664 56.400 0.014 0.000 0.759 129 E CB 2.756 32.462 29.700 0.009 0.000 1.182 129 E HN 0.556 nan 8.360 nan 0.000 0.418 130 V N 6.292 126.190 119.914 -0.028 0.000 2.458 130 V HA -0.041 4.078 4.120 -0.001 0.000 0.287 130 V C 1.516 177.589 176.094 -0.035 0.000 1.009 130 V CA 0.510 62.778 62.300 -0.053 0.000 1.091 130 V CB 0.242 32.030 31.823 -0.059 0.000 0.960 130 V HN 0.833 nan 8.190 nan 0.000 0.476 131 I N 2.222 122.770 120.570 -0.037 0.000 2.703 131 I HA 0.094 4.264 4.170 -0.001 0.000 0.259 131 I C 0.488 176.593 176.117 -0.020 0.000 1.151 131 I CA 0.983 62.270 61.300 -0.021 0.000 1.470 131 I CB 0.564 38.555 38.000 -0.015 0.000 1.112 131 I HN 0.750 nan 8.210 nan 0.000 0.437 132 D N -0.862 119.520 120.400 -0.029 0.000 2.548 132 D HA 0.090 4.730 4.640 -0.001 0.000 0.214 132 D C 0.043 176.319 176.300 -0.039 0.000 1.345 132 D CA -0.118 53.867 54.000 -0.026 0.000 0.945 132 D CB 1.234 42.024 40.800 -0.016 0.000 1.499 132 D HN 0.025 nan 8.370 nan 0.000 0.579 133 S N 1.046 116.724 115.700 -0.037 0.000 2.577 133 S HA 0.161 4.630 4.470 -0.001 0.000 0.219 133 S C 0.816 175.393 174.600 -0.039 0.000 0.962 133 S CA -0.318 57.854 58.200 -0.046 0.000 0.921 133 S CB -0.326 62.846 63.200 -0.045 0.000 0.789 133 S HN 0.450 nan 8.310 nan 0.000 0.497 134 S N 1.411 117.093 115.700 -0.029 0.000 2.562 134 S HA 0.508 4.977 4.470 -0.001 0.000 0.281 134 S C 0.403 174.988 174.600 -0.027 0.000 1.333 134 S CA -0.321 57.865 58.200 -0.023 0.000 1.052 134 S CB 0.122 63.313 63.200 -0.016 0.000 0.884 134 S HN 0.753 nan 8.310 nan 0.000 0.506 135 K N 1.260 121.646 120.400 -0.023 0.000 2.494 135 K HA 0.170 4.490 4.320 -0.001 0.000 0.273 135 K C 1.051 177.638 176.600 -0.021 0.000 0.970 135 K CA 0.751 57.024 56.287 -0.024 0.000 0.963 135 K CB -0.643 31.846 32.500 -0.018 0.000 0.913 135 K HN 0.824 nan 8.250 nan 0.000 0.502 136 T N -0.836 113.705 114.554 -0.022 0.000 3.018 136 T HA 0.366 4.715 4.350 -0.001 0.000 0.246 136 T C 1.581 176.275 174.700 -0.009 0.000 1.026 136 T CA 1.926 64.016 62.100 -0.017 0.000 1.081 136 T CB -0.201 68.653 68.868 -0.024 0.000 0.970 136 T HN 1.720 nan 8.240 nan 0.000 0.475 137 G N 1.248 110.041 108.800 -0.010 0.000 2.279 137 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.223 137 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.223 137 G C -0.102 174.796 174.900 -0.004 0.000 1.015 137 G CA -0.166 44.931 45.100 -0.005 0.000 0.621 137 G HN 0.486 nan 8.290 nan 0.000 0.506 138 E N 1.850 122.046 120.200 -0.005 0.000 2.105 138 E HA 0.432 4.782 4.350 -0.001 0.000 0.285 138 E C 1.885 178.478 176.600 -0.013 0.000 1.055 138 E CA 0.169 56.565 56.400 -0.006 0.000 0.843 138 E CB 1.575 31.274 29.700 -0.002 0.000 1.067 138 E HN 0.233 nan 8.360 nan 0.000 0.398 139 V N 4.037 123.944 119.914 -0.012 0.000 2.222 139 V HA -0.365 3.755 4.120 -0.001 0.000 0.252 139 V C 2.322 178.405 176.094 -0.017 0.000 1.060 139 V CA 1.809 64.100 62.300 -0.014 0.000 1.027 139 V CB -0.821 30.994 31.823 -0.012 0.000 0.644 139 V HN 0.635 nan 8.190 nan 0.000 0.448 140 L N -0.875 120.341 121.223 -0.013 0.000 2.046 140 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 140 L C 2.568 179.422 176.870 -0.027 0.000 1.077 140 L CA 1.520 56.353 54.840 -0.011 0.000 0.747 140 L CB -0.611 41.450 42.059 0.003 0.000 0.896 140 L HN 0.309 nan 8.230 nan 0.000 0.432 141 L N -0.336 120.870 121.223 -0.029 0.000 2.013 141 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 141 L C 2.331 179.159 176.870 -0.069 0.000 1.073 141 L CA 1.411 56.222 54.840 -0.049 0.000 0.753 141 L CB -0.654 41.384 42.059 -0.036 0.000 0.890 141 L HN 0.358 nan 8.230 nan 0.000 0.432 142 D N -0.535 119.833 120.400 -0.054 0.000 2.123 142 D HA -0.194 4.446 4.640 -0.001 0.000 0.200 142 D C 2.005 178.263 176.300 -0.070 0.000 0.976 142 D CA 0.968 54.932 54.000 -0.059 0.000 0.831 142 D CB -0.043 40.733 40.800 -0.040 0.000 0.974 142 D HN 0.339 nan 8.370 nan 0.000 0.469 143 E N 0.028 120.194 120.200 -0.055 0.000 2.130 143 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 143 E C 1.946 178.490 176.600 -0.093 0.000 0.998 143 E CA 1.734 58.102 56.400 -0.054 0.000 0.806 143 E CB 0.073 29.757 29.700 -0.026 0.000 0.738 143 E HN 0.207 nan 8.360 nan 0.000 0.459 144 T N -0.460 114.022 114.554 -0.119 0.000 2.851 144 T HA -0.073 4.276 4.350 -0.001 0.000 0.262 144 T C 1.968 176.489 174.700 -0.297 0.000 1.043 144 T CA 0.743 62.718 62.100 -0.208 0.000 1.140 144 T CB -0.263 68.482 68.868 -0.205 0.000 0.872 144 T HN 0.206 nan 8.240 nan 0.000 0.446 145 L N 0.809 121.897 121.223 -0.225 0.000 2.043 145 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 145 L C 2.942 179.703 176.870 -0.180 0.000 1.075 145 L CA 2.273 56.988 54.840 -0.208 0.000 0.752 145 L CB -0.592 41.384 42.059 -0.138 0.000 0.891 145 L HN 0.452 nan 8.230 nan 0.000 0.432 146 Q N 0.363 120.076 119.800 -0.144 0.000 1.985 146 Q HA -0.255 4.085 4.340 -0.001 0.000 0.207 146 Q C 2.077 177.993 176.000 -0.140 0.000 0.996 146 Q CA 2.195 57.930 55.803 -0.113 0.000 0.851 146 Q CB -0.620 28.066 28.738 -0.086 0.000 0.921 146 Q HN 0.512 nan 8.270 nan 0.000 0.418 147 L N -0.655 120.442 121.223 -0.210 0.000 2.012 147 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 147 L C 2.700 179.471 176.870 -0.165 0.000 1.073 147 L CA 1.553 56.223 54.840 -0.284 0.000 0.748 147 L CB -0.485 41.281 42.059 -0.488 0.000 0.891 147 L HN 0.355 nan 8.230 nan 0.000 0.431 148 M N 0.060 119.472 119.600 -0.312 0.000 2.065 148 M HA -0.251 4.228 4.480 -0.001 0.000 0.259 148 M C 2.906 179.164 176.300 -0.070 0.000 1.069 148 M CA 2.525 57.654 55.300 -0.285 0.000 1.110 148 M CB -0.521 31.740 32.600 -0.566 0.000 1.328 148 M HN 0.264 nan 8.290 nan 0.000 0.405 149 K N 0.220 120.564 120.400 -0.094 0.000 2.160 149 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 149 K C 1.096 177.694 176.600 -0.003 0.000 1.047 149 K CA 1.850 58.111 56.287 -0.043 0.000 0.930 149 K CB -1.340 31.129 32.500 -0.051 0.000 0.720 149 K HN 0.495 nan 8.250 nan 0.000 0.450 150 N N 1.259 119.960 118.700 0.002 0.000 2.466 150 N HA 0.118 4.858 4.740 -0.001 0.000 0.251 150 N C -1.081 174.470 175.510 0.069 0.000 1.164 150 N CA 0.056 53.123 53.050 0.028 0.000 0.888 150 N CB 0.332 38.829 38.487 0.016 0.000 1.177 150 N HN 0.555 nan 8.380 nan 0.000 0.498 151 D N -0.230 120.227 120.400 0.095 0.000 2.622 151 D HA 0.148 4.788 4.640 -0.001 0.000 0.255 151 D C -0.687 175.685 176.300 0.121 0.000 1.246 151 D CA -0.451 53.630 54.000 0.135 0.000 0.795 151 D CB 1.660 42.602 40.800 0.237 0.000 1.369 151 D HN -0.081 nan 8.370 nan 0.000 0.425 152 E N 0.754 121.008 120.200 0.089 0.000 2.459 152 E HA 0.108 4.458 4.350 -0.001 0.000 0.264 152 E C -2.072 174.590 176.600 0.103 0.000 1.055 152 E CA -0.825 55.611 56.400 0.060 0.000 0.957 152 E CB 0.221 29.929 29.700 0.014 0.000 0.952 152 E HN 0.063 nan 8.360 nan 0.000 0.448 153 P HA -0.024 nan 4.420 nan 0.000 0.262 153 P C -0.858 176.481 177.300 0.065 0.000 1.199 153 P CA 0.748 63.910 63.100 0.104 0.000 0.763 153 P CB 0.315 32.043 31.700 0.047 0.000 0.790 154 L N 1.601 122.905 121.223 0.134 0.000 2.303 154 L HA 0.536 4.876 4.340 -0.001 0.000 0.266 154 L C 0.867 177.748 176.870 0.018 0.000 1.011 154 L CA -1.027 53.757 54.840 -0.092 0.000 0.818 154 L CB 1.715 43.419 42.059 -0.593 0.000 1.326 154 L HN 0.288 nan 8.230 nan 0.000 0.435 155 S N -0.193 115.461 115.700 -0.077 0.000 2.614 155 S HA 0.300 4.769 4.470 -0.001 0.000 0.265 155 S C 1.097 175.760 174.600 0.103 0.000 1.303 155 S CA -0.570 57.631 58.200 0.001 0.000 1.000 155 S CB 0.881 64.049 63.200 -0.053 0.000 0.935 155 S HN 0.519 nan 8.310 nan 0.000 0.551 156 I N 1.408 122.044 120.570 0.109 0.000 2.151 156 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 156 I C 2.961 179.139 176.117 0.101 0.000 1.080 156 I CA 1.781 63.155 61.300 0.123 0.000 1.339 156 I CB -0.701 37.325 38.000 0.044 0.000 1.039 156 I HN 0.843 nan 8.210 nan 0.000 0.409 157 S N 0.399 116.132 115.700 0.055 0.000 2.356 157 S HA -0.256 4.214 4.470 -0.001 0.000 0.223 157 S C 1.927 176.558 174.600 0.052 0.000 1.032 157 S CA 2.093 60.326 58.200 0.055 0.000 1.005 157 S CB -0.543 62.688 63.200 0.052 0.000 0.867 157 S HN 0.492 nan 8.310 nan 0.000 0.449 158 N N -1.265 117.430 118.700 -0.008 0.000 2.120 158 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 158 N C 1.673 177.126 175.510 -0.096 0.000 1.024 158 N CA 1.357 54.349 53.050 -0.096 0.000 0.852 158 N CB -0.214 38.137 38.487 -0.227 0.000 1.003 158 N HN 0.553 nan 8.380 nan 0.000 0.424 159 W N 1.391 122.703 121.300 0.020 0.000 2.332 159 W HA -0.114 4.545 4.660 -0.001 0.000 0.321 159 W C 2.206 178.723 176.519 -0.004 0.000 1.219 159 W CA 0.503 57.859 57.345 0.019 0.000 1.277 159 W CB -0.368 29.085 29.460 -0.011 0.000 1.161 159 W HN 0.058 nan 8.180 nan 0.000 0.476 160 I N 0.098 120.782 120.570 0.189 0.000 2.145 160 I HA -0.378 3.792 4.170 -0.001 0.000 0.244 160 I C 1.996 178.107 176.117 -0.011 0.000 1.075 160 I CA 1.658 62.936 61.300 -0.037 0.000 1.332 160 I CB -0.618 37.248 38.000 -0.223 0.000 1.033 160 I HN -0.034 nan 8.210 nan 0.000 0.410 161 D N 0.518 120.980 120.400 0.103 0.000 2.097 161 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 161 D C 2.310 178.709 176.300 0.165 0.000 0.989 161 D CA 1.251 55.370 54.000 0.198 0.000 0.827 161 D CB -0.223 40.674 40.800 0.161 0.000 0.966 161 D HN 0.251 nan 8.370 nan 0.000 0.456 162 L N 0.009 121.311 121.223 0.131 0.000 2.056 162 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 162 L C 2.421 179.435 176.870 0.239 0.000 1.078 162 L CA 0.687 55.617 54.840 0.150 0.000 0.749 162 L CB -0.307 41.822 42.059 0.117 0.000 0.901 162 L HN 0.043 nan 8.230 nan 0.000 0.433 163 L N -1.186 120.206 121.223 0.281 0.000 2.291 163 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 163 L C 2.337 179.311 176.870 0.175 0.000 1.120 163 L CA 0.638 55.623 54.840 0.242 0.000 0.799 163 L CB -0.384 41.800 42.059 0.209 0.000 0.925 163 L HN 0.182 nan 8.230 nan 0.000 0.446 164 S N -0.408 115.393 115.700 0.168 0.000 2.478 164 S HA 0.145 4.615 4.470 -0.001 0.000 0.222 164 S C 1.352 176.064 174.600 0.187 0.000 1.008 164 S CA 0.508 58.830 58.200 0.203 0.000 0.928 164 S CB 0.258 63.662 63.200 0.340 0.000 0.781 164 S HN 0.545 nan 8.310 nan 0.000 0.518 165 G N 1.740 110.639 108.800 0.165 0.000 2.351 165 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.297 165 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.297 165 G C 0.102 175.073 174.900 0.118 0.000 1.054 165 G CA 0.457 45.630 45.100 0.121 0.000 1.123 165 G HN 0.482 nan 8.290 nan 0.000 0.512 166 E N -1.031 119.260 120.200 0.151 0.000 2.641 166 E HA 0.430 4.780 4.350 -0.001 0.000 0.224 166 E C 1.593 178.263 176.600 0.117 0.000 0.951 166 E CA 1.066 57.541 56.400 0.124 0.000 1.102 166 E CB 0.459 30.250 29.700 0.152 0.000 1.091 166 E HN 0.892 nan 8.360 nan 0.000 0.507 167 T N -0.686 113.943 114.554 0.126 0.000 2.948 167 T HA 0.432 4.782 4.350 -0.001 0.000 0.285 167 T C -1.429 173.383 174.700 0.187 0.000 1.019 167 T CA -0.615 61.558 62.100 0.122 0.000 1.013 167 T CB 0.705 69.614 68.868 0.068 0.000 1.117 167 T HN 0.114 nan 8.240 nan 0.000 0.533 168 W N 2.348 123.626 121.300 -0.036 0.000 2.538 168 W HA 0.612 5.272 4.660 -0.001 0.000 0.322 168 W C -1.176 175.301 176.519 -0.071 0.000 1.028 168 W CA -1.661 55.655 57.345 -0.048 0.000 1.228 168 W CB 0.703 30.143 29.460 -0.033 0.000 1.356 168 W HN 0.709 nan 8.180 nan 0.000 0.452 169 N N 6.770 125.565 118.700 0.159 0.000 2.617 169 N HA 0.151 4.890 4.740 -0.001 0.000 0.263 169 N C 1.226 176.711 175.510 -0.041 0.000 1.074 169 N CA -0.405 52.587 53.050 -0.096 0.000 0.841 169 N CB 1.079 39.483 38.487 -0.138 0.000 1.221 169 N HN 0.500 nan 8.380 nan 0.000 0.529 170 L N 2.341 123.480 121.223 -0.140 0.000 2.040 170 L HA -0.352 3.988 4.340 -0.001 0.000 0.228 170 L C 2.534 179.387 176.870 -0.030 0.000 1.092 170 L CA 2.576 57.391 54.840 -0.040 0.000 0.805 170 L CB -0.794 41.183 42.059 -0.136 0.000 0.905 170 L HN 0.610 nan 8.230 nan 0.000 0.443 171 L N -1.060 120.121 121.223 -0.070 0.000 2.131 171 L HA -0.018 4.321 4.340 -0.001 0.000 0.206 171 L C 1.727 178.566 176.870 -0.052 0.000 1.087 171 L CA 1.158 55.970 54.840 -0.047 0.000 0.767 171 L CB -0.929 41.100 42.059 -0.049 0.000 0.917 171 L HN 0.090 nan 8.230 nan 0.000 0.441 172 K N 1.716 122.051 120.400 -0.108 0.000 2.245 172 K HA 0.475 4.794 4.320 -0.001 0.000 0.281 172 K C 0.417 176.882 176.600 -0.225 0.000 1.079 172 K CA 0.248 56.414 56.287 -0.202 0.000 1.000 172 K CB -0.413 31.883 32.500 -0.341 0.000 1.038 172 K HN 0.585 nan 8.250 nan 0.000 0.430 173 I N 2.365 122.880 120.570 -0.091 0.000 3.214 173 I HA -0.217 3.953 4.170 -0.001 0.000 0.332 173 I C 0.190 176.235 176.117 -0.119 0.000 1.225 173 I CA 0.438 61.720 61.300 -0.031 0.000 1.453 173 I CB -0.864 37.185 38.000 0.082 0.000 1.321 173 I HN 0.672 nan 8.210 nan 0.000 0.518 174 N N 5.028 123.689 118.700 -0.065 0.000 2.399 174 N HA 0.331 5.070 4.740 -0.001 0.000 0.284 174 N C 0.092 175.635 175.510 0.055 0.000 1.283 174 N CA 0.397 53.399 53.050 -0.080 0.000 0.972 174 N CB -0.211 38.272 38.487 -0.006 0.000 1.328 174 N HN 0.834 nan 8.380 nan 0.000 0.486 175 Y N 0.165 120.518 120.300 0.088 0.000 2.811 175 Y HA 0.247 4.797 4.550 -0.001 0.000 0.330 175 Y C 0.662 176.631 175.900 0.116 0.000 1.081 175 Y CA -1.104 57.058 58.100 0.103 0.000 1.408 175 Y CB -0.485 38.052 38.460 0.129 0.000 1.235 175 Y HN 0.360 nan 8.280 nan 0.000 0.529 176 Q N 2.238 122.171 119.800 0.222 0.000 2.304 176 Q HA 0.064 4.403 4.340 -0.001 0.000 0.301 176 Q C -0.601 175.495 176.000 0.160 0.000 1.063 176 Q CA -0.004 55.906 55.803 0.178 0.000 0.947 176 Q CB 0.695 29.504 28.738 0.118 0.000 1.201 176 Q HN 0.692 nan 8.270 nan 0.000 0.389 177 L N 3.725 125.035 121.223 0.144 0.000 2.342 177 L HA 0.264 4.603 4.340 -0.001 0.000 0.285 177 L C 0.583 177.503 176.870 0.084 0.000 1.095 177 L CA -0.263 54.641 54.840 0.106 0.000 0.843 177 L CB 0.276 42.391 42.059 0.094 0.000 1.201 177 L HN 0.672 nan 8.230 nan 0.000 0.445 178 K N 2.696 123.134 120.400 0.063 0.000 2.118 178 K HA 0.299 4.619 4.320 -0.001 0.000 0.264 178 K C 0.659 177.268 176.600 0.014 0.000 1.000 178 K CA -0.467 55.843 56.287 0.039 0.000 0.929 178 K CB 0.520 33.039 32.500 0.031 0.000 1.021 178 K HN 0.617 nan 8.250 nan 0.000 0.463 179 Q N -0.302 119.490 119.800 -0.013 0.000 2.487 179 Q HA -0.150 4.189 4.340 -0.001 0.000 0.279 179 Q C 1.048 177.015 176.000 -0.056 0.000 1.228 179 Q CA 0.849 56.624 55.803 -0.048 0.000 0.873 179 Q CB -2.524 26.191 28.738 -0.037 0.000 1.260 179 Q HN 0.606 nan 8.270 nan 0.000 0.471 180 V N 0.175 120.061 119.914 -0.046 0.000 2.255 180 V HA -0.235 3.884 4.120 -0.001 0.000 0.243 180 V C 2.508 178.551 176.094 -0.084 0.000 1.038 180 V CA 2.429 64.716 62.300 -0.021 0.000 1.008 180 V CB -0.411 31.453 31.823 0.067 0.000 0.645 180 V HN 0.552 nan 8.190 nan 0.000 0.449 181 R N 0.569 120.936 120.500 -0.221 0.000 2.073 181 R HA -0.228 4.112 4.340 -0.001 0.000 0.234 181 R C 2.050 178.198 176.300 -0.252 0.000 1.134 181 R CA 2.311 58.190 56.100 -0.369 0.000 0.952 181 R CB -0.389 29.297 30.300 -1.022 0.000 0.850 181 R HN 0.541 nan 8.270 nan 0.000 0.433 182 E N 0.300 120.361 120.200 -0.232 0.000 2.110 182 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 182 E C 2.203 178.735 176.600 -0.114 0.000 0.988 182 E CA 1.388 57.697 56.400 -0.152 0.000 0.804 182 E CB -0.096 29.525 29.700 -0.130 0.000 0.745 182 E HN 0.322 nan 8.360 nan 0.000 0.458 183 R N 0.023 120.467 120.500 -0.094 0.000 2.115 183 R HA 0.029 4.369 4.340 -0.001 0.000 0.226 183 R C 2.114 178.372 176.300 -0.070 0.000 1.100 183 R CA 0.674 56.733 56.100 -0.069 0.000 0.980 183 R CB -0.131 30.143 30.300 -0.044 0.000 0.875 183 R HN 0.156 nan 8.270 nan 0.000 0.445 184 L N -0.381 120.800 121.223 -0.071 0.000 2.093 184 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 184 L C 2.517 179.332 176.870 -0.092 0.000 1.085 184 L CA 1.130 55.936 54.840 -0.057 0.000 0.755 184 L CB -0.609 41.434 42.059 -0.027 0.000 0.904 184 L HN 0.260 nan 8.230 nan 0.000 0.435 185 A N 0.902 123.641 122.820 -0.135 0.000 1.869 185 A HA -0.365 3.955 4.320 -0.001 0.000 0.218 185 A C 2.674 180.101 177.584 -0.261 0.000 1.203 185 A CA 3.248 55.148 52.037 -0.228 0.000 0.638 185 A CB -1.051 17.778 19.000 -0.285 0.000 0.831 185 A HN 0.351 nan 8.150 nan 0.000 0.450 186 K N -1.198 119.081 120.400 -0.202 0.000 2.044 186 K HA -0.075 4.244 4.320 -0.001 0.000 0.210 186 K C 2.567 179.110 176.600 -0.095 0.000 1.049 186 K CA 2.330 58.532 56.287 -0.142 0.000 0.927 186 K CB -2.060 30.391 32.500 -0.082 0.000 0.713 186 K HN 0.906 nan 8.250 nan 0.000 0.443 187 G N 0.921 109.677 108.800 -0.073 0.000 2.553 187 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 187 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 187 G C 1.825 176.698 174.900 -0.044 0.000 1.195 187 G CA 1.259 46.333 45.100 -0.044 0.000 0.779 187 G HN 0.454 nan 8.290 nan 0.000 0.577 188 L N 0.087 121.268 121.223 -0.070 0.000 2.131 188 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 188 L C 3.025 179.862 176.870 -0.054 0.000 1.092 188 L CA 0.356 55.156 54.840 -0.067 0.000 0.759 188 L CB -0.314 41.695 42.059 -0.082 0.000 0.903 188 L HN 0.131 nan 8.230 nan 0.000 0.435 189 V N -0.349 119.515 119.914 -0.084 0.000 2.261 189 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 189 V C 2.003 178.095 176.094 -0.003 0.000 1.047 189 V CA 1.985 64.259 62.300 -0.044 0.000 1.015 189 V CB -0.519 31.264 31.823 -0.067 0.000 0.642 189 V HN 0.445 nan 8.190 nan 0.000 0.446 190 D N 0.097 120.492 120.400 -0.009 0.000 2.265 190 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 190 D C 1.891 178.212 176.300 0.035 0.000 0.977 190 D CA 1.085 55.093 54.000 0.012 0.000 0.871 190 D CB -0.205 40.598 40.800 0.005 0.000 0.925 190 D HN 0.467 nan 8.370 nan 0.000 0.485 191 K N -0.464 119.963 120.400 0.044 0.000 2.417 191 K HA 0.236 4.556 4.320 -0.001 0.000 0.196 191 K C 1.096 177.779 176.600 0.139 0.000 1.023 191 K CA 0.324 56.669 56.287 0.096 0.000 1.122 191 K CB 0.795 33.355 32.500 0.099 0.000 0.850 191 K HN 0.071 nan 8.250 nan 0.000 0.521 192 G N 0.997 109.852 108.800 0.092 0.000 2.155 192 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.257 192 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.257 192 G C 0.868 175.839 174.900 0.119 0.000 0.983 192 G CA 0.540 45.703 45.100 0.105 0.000 0.676 192 G HN 0.167 nan 8.290 nan 0.000 0.528 193 V N -0.635 119.321 119.914 0.070 0.000 2.302 193 V HA 0.198 4.317 4.120 -0.001 0.000 0.243 193 V C 1.554 177.661 176.094 0.023 0.000 1.036 193 V CA 1.523 63.830 62.300 0.012 0.000 1.020 193 V CB -0.288 31.469 31.823 -0.111 0.000 0.657 193 V HN 0.278 nan 8.190 nan 0.000 0.453 194 L N 0.522 121.753 121.223 0.015 0.000 2.343 194 L HA 0.475 4.815 4.340 -0.001 0.000 0.275 194 L C 0.385 177.292 176.870 0.061 0.000 1.056 194 L CA -0.076 54.786 54.840 0.037 0.000 0.804 194 L CB 1.293 43.356 42.059 0.006 0.000 1.203 194 L HN 0.375 nan 8.230 nan 0.000 0.440 195 R N -0.280 120.275 120.500 0.092 0.000 2.875 195 R HA 0.751 5.091 4.340 -0.001 0.000 0.251 195 R C -0.691 175.710 176.300 0.169 0.000 1.123 195 R CA -0.730 55.431 56.100 0.102 0.000 1.064 195 R CB 1.169 31.513 30.300 0.073 0.000 1.205 195 R HN 0.475 nan 8.270 nan 0.000 0.503 196 T N -0.311 114.329 114.554 0.144 0.000 2.791 196 T HA 0.233 4.583 4.350 -0.001 0.000 0.288 196 T C -1.153 173.565 174.700 0.031 0.000 0.999 196 T CA -0.580 61.602 62.100 0.136 0.000 0.952 196 T CB 0.911 69.886 68.868 0.178 0.000 0.938 196 T HN 0.622 nan 8.240 nan 0.000 0.444 197 E N 4.403 124.588 120.200 -0.026 0.000 2.187 197 E HA 0.385 4.735 4.350 -0.001 0.000 0.268 197 E C -0.602 175.971 176.600 -0.045 0.000 0.896 197 E CA -0.973 55.412 56.400 -0.025 0.000 0.766 197 E CB 1.026 30.717 29.700 -0.016 0.000 1.142 197 E HN 0.470 nan 8.360 nan 0.000 0.408 198 M N 3.149 122.730 119.600 -0.033 0.000 2.094 198 M HA 0.200 4.680 4.480 -0.001 0.000 0.348 198 M C -0.238 176.022 176.300 -0.066 0.000 1.267 198 M CA -0.117 55.164 55.300 -0.031 0.000 1.125 198 M CB 0.193 32.783 32.600 -0.016 0.000 1.527 198 M HN 0.456 nan 8.290 nan 0.000 0.447 199 K N 3.491 123.837 120.400 -0.091 0.000 2.211 199 K HA 0.507 4.826 4.320 -0.001 0.000 0.275 199 K C -0.463 175.942 176.600 -0.326 0.000 1.024 199 K CA -0.557 55.568 56.287 -0.270 0.000 0.887 199 K CB -0.022 32.241 32.500 -0.395 0.000 1.084 199 K HN 0.767 nan 8.250 nan 0.000 0.463 200 N N 1.789 120.281 118.700 -0.346 0.000 2.408 200 N HA 0.471 5.211 4.740 -0.001 0.000 0.257 200 N C -0.919 174.342 175.510 -0.414 0.000 1.064 200 N CA -0.290 52.611 53.050 -0.248 0.000 0.952 200 N CB 0.363 38.765 38.487 -0.141 0.000 1.093 200 N HN 0.590 nan 8.380 nan 0.000 0.490 201 F N 0.342 120.235 119.950 -0.095 0.000 2.452 201 F HA 0.333 4.859 4.527 -0.001 0.000 0.353 201 F C 1.237 176.919 175.800 -0.197 0.000 1.089 201 F CA -0.946 56.938 58.000 -0.194 0.000 1.080 201 F CB 0.439 39.176 39.000 -0.437 0.000 1.399 201 F HN 0.327 nan 8.300 nan 0.000 0.492 202 F N 0.416 120.304 119.950 -0.103 0.000 2.186 202 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 202 F C 1.326 177.029 175.800 -0.162 0.000 1.090 202 F CA 1.756 59.684 58.000 -0.121 0.000 1.307 202 F CB -0.077 38.871 39.000 -0.086 0.000 1.019 202 F HN 0.129 nan 8.300 nan 0.000 0.489 203 L N -0.901 120.150 121.223 -0.286 0.000 3.069 203 L HA 0.274 4.614 4.340 -0.001 0.000 0.271 203 L C -1.117 175.727 176.870 -0.044 0.000 1.201 203 L CA -0.316 54.407 54.840 -0.196 0.000 1.015 203 L CB -0.203 41.850 42.059 -0.011 0.000 1.371 203 L HN 0.062 nan 8.230 nan 0.000 0.574 204 F N -4.267 115.732 119.950 0.082 0.000 3.032 204 F HA 0.473 5.000 4.527 -0.001 0.000 0.331 204 F C -1.720 174.168 175.800 0.146 0.000 1.125 204 F CA -1.449 56.600 58.000 0.081 0.000 0.873 204 F CB 0.565 39.605 39.000 0.067 0.000 1.374 204 F HN -0.340 nan 8.300 nan 0.000 0.452 205 D N 1.040 121.724 120.400 0.474 0.000 2.326 205 D HA 0.646 5.286 4.640 -0.001 0.000 0.251 205 D C -1.281 175.295 176.300 0.459 0.000 1.023 205 D CA -0.233 53.983 54.000 0.361 0.000 0.966 205 D CB 2.086 42.982 40.800 0.160 0.000 1.156 205 D HN 0.700 nan 8.370 nan 0.000 0.494 206 M N 1.043 120.861 119.600 0.363 0.000 2.238 206 M HA 0.473 4.953 4.480 -0.001 0.000 0.278 206 M C -1.524 174.855 176.300 0.131 0.000 1.040 206 M CA -0.396 55.089 55.300 0.308 0.000 0.969 206 M CB 1.930 34.879 32.600 0.581 0.000 1.694 206 M HN 0.351 nan 8.290 nan 0.000 0.472 207 A N 3.052 125.890 122.820 0.030 0.000 2.546 207 A HA 0.518 4.838 4.320 -0.001 0.000 0.243 207 A C 0.027 177.486 177.584 -0.208 0.000 1.063 207 A CA 0.429 52.409 52.037 -0.095 0.000 0.757 207 A CB -0.059 18.887 19.000 -0.090 0.000 0.991 207 A HN 0.810 nan 8.150 nan 0.000 0.503 208 T N 1.249 115.616 114.554 -0.311 0.000 2.906 208 T HA 0.596 4.945 4.350 -0.001 0.000 0.295 208 T C -1.152 173.258 174.700 -0.482 0.000 1.075 208 T CA -0.472 61.436 62.100 -0.321 0.000 1.005 208 T CB 0.706 69.545 68.868 -0.048 0.000 1.136 208 T HN 0.707 nan 8.240 nan 0.000 0.498 209 H N 2.709 121.810 119.070 0.052 0.000 2.569 209 H HA 0.364 4.919 4.556 -0.001 0.000 0.247 209 H C -2.319 173.035 175.328 0.045 0.000 1.346 209 H CA -1.411 54.660 56.048 0.038 0.000 1.502 209 H CB 0.715 30.490 29.762 0.022 0.000 1.512 209 H HN 0.315 nan 8.280 nan 0.000 0.502 210 P HA 0.111 nan 4.420 nan 0.000 0.276 210 P C 0.270 177.624 177.300 0.090 0.000 1.261 210 P CA -0.727 62.429 63.100 0.092 0.000 0.800 210 P CB 1.370 33.107 31.700 0.061 0.000 1.066 211 I N -2.629 117.983 120.570 0.069 0.000 2.662 211 I HA 0.530 4.700 4.170 -0.001 0.000 0.291 211 I C 0.792 176.941 176.117 0.053 0.000 1.046 211 I CA -0.095 61.239 61.300 0.057 0.000 1.361 211 I CB 0.994 39.019 38.000 0.042 0.000 1.429 211 I HN 0.366 nan 8.210 nan 0.000 0.558 212 A N 2.892 125.744 122.820 0.054 0.000 1.970 212 A HA 0.189 4.509 4.320 -0.001 0.000 0.204 212 A C 0.546 178.169 177.584 0.064 0.000 1.325 212 A CA 0.530 52.602 52.037 0.058 0.000 0.767 212 A CB -0.319 18.719 19.000 0.064 0.000 0.949 212 A HN 0.773 nan 8.150 nan 0.000 0.481 213 D N -0.255 120.192 120.400 0.078 0.000 2.460 213 D HA 0.616 5.255 4.640 -0.001 0.000 0.232 213 D C 0.771 177.119 176.300 0.080 0.000 1.079 213 D CA 0.294 54.356 54.000 0.103 0.000 0.864 213 D CB 1.356 42.269 40.800 0.188 0.000 1.048 213 D HN 0.161 nan 8.370 nan 0.000 0.523 214 A N 2.657 125.515 122.820 0.063 0.000 2.067 214 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 214 A C 2.041 179.654 177.584 0.049 0.000 1.158 214 A CA 1.562 53.626 52.037 0.044 0.000 0.661 214 A CB -0.361 18.660 19.000 0.034 0.000 0.801 214 A HN 0.568 nan 8.150 nan 0.000 0.452 215 S N -1.101 114.646 115.700 0.078 0.000 2.406 215 S HA -0.196 4.274 4.470 -0.001 0.000 0.228 215 S C 1.955 176.618 174.600 0.105 0.000 1.020 215 S CA 0.953 59.204 58.200 0.085 0.000 0.965 215 S CB -1.442 61.818 63.200 0.100 0.000 0.798 215 S HN 0.641 nan 8.310 nan 0.000 0.488 216 C N 2.429 121.812 119.300 0.138 0.000 2.376 216 C HA -0.108 4.352 4.460 -0.001 0.000 0.275 216 C C 2.846 177.814 174.990 -0.037 0.000 1.200 216 C CA 1.347 60.392 59.018 0.045 0.000 1.756 216 C CB -1.118 26.512 27.740 -0.183 0.000 2.050 216 C HN 0.537 nan 8.230 nan 0.000 0.460 217 K N 0.253 120.632 120.400 -0.035 0.000 2.097 217 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 217 K C 2.309 178.893 176.600 -0.026 0.000 1.049 217 K CA 1.989 58.254 56.287 -0.038 0.000 0.933 217 K CB -0.718 31.769 32.500 -0.022 0.000 0.717 217 K HN 0.787 nan 8.250 nan 0.000 0.442 218 E N 1.396 121.593 120.200 -0.004 0.000 2.038 218 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 218 E C 2.098 178.686 176.600 -0.019 0.000 1.000 218 E CA 1.651 58.047 56.400 -0.006 0.000 0.803 218 E CB -0.904 28.802 29.700 0.010 0.000 0.750 218 E HN 0.377 nan 8.360 nan 0.000 0.448 219 A N 0.711 123.529 122.820 -0.004 0.000 1.881 219 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 219 A C 2.558 180.089 177.584 -0.088 0.000 1.215 219 A CA 2.108 54.131 52.037 -0.024 0.000 0.648 219 A CB -0.691 18.330 19.000 0.036 0.000 0.832 219 A HN 0.569 nan 8.150 nan 0.000 0.455 220 I N -0.856 119.654 120.570 -0.100 0.000 2.163 220 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 220 I C 2.613 178.661 176.117 -0.114 0.000 1.085 220 I CA 1.940 63.153 61.300 -0.144 0.000 1.347 220 I CB -0.328 37.593 38.000 -0.131 0.000 1.044 220 I HN 0.403 nan 8.210 nan 0.000 0.408 221 K N 1.004 121.358 120.400 -0.077 0.000 2.032 221 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 221 K C 2.618 179.181 176.600 -0.062 0.000 1.048 221 K CA 2.077 58.328 56.287 -0.060 0.000 0.927 221 K CB -0.092 32.384 32.500 -0.040 0.000 0.712 221 K HN 0.269 nan 8.250 nan 0.000 0.441 222 R N 1.219 121.680 120.500 -0.065 0.000 2.066 222 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 222 R C 2.222 178.472 176.300 -0.085 0.000 1.131 222 R CA 1.722 57.784 56.100 -0.063 0.000 0.955 222 R CB -1.074 29.192 30.300 -0.056 0.000 0.851 222 R HN 0.296 nan 8.270 nan 0.000 0.432 223 R N -0.199 120.229 120.500 -0.121 0.000 2.094 223 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 223 R C 2.458 178.693 176.300 -0.109 0.000 1.137 223 R CA 1.872 57.885 56.100 -0.146 0.000 0.943 223 R CB -0.817 29.343 30.300 -0.234 0.000 0.850 223 R HN 0.319 nan 8.270 nan 0.000 0.433 224 V N 1.188 121.040 119.914 -0.103 0.000 2.287 224 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 224 V C 2.203 178.266 176.094 -0.053 0.000 1.053 224 V CA 1.817 64.071 62.300 -0.077 0.000 1.027 224 V CB -0.365 31.415 31.823 -0.072 0.000 0.646 224 V HN 0.327 nan 8.190 nan 0.000 0.447 225 L N -0.749 120.445 121.223 -0.048 0.000 2.217 225 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 225 L C 2.560 179.412 176.870 -0.030 0.000 1.107 225 L CA 1.038 55.858 54.840 -0.032 0.000 0.783 225 L CB -0.582 41.460 42.059 -0.028 0.000 0.919 225 L HN 0.243 nan 8.230 nan 0.000 0.442 226 S N -0.401 115.274 115.700 -0.041 0.000 2.400 226 S HA -0.132 4.338 4.470 -0.001 0.000 0.232 226 S C 1.906 176.492 174.600 -0.023 0.000 1.025 226 S CA 1.160 59.339 58.200 -0.035 0.000 0.993 226 S CB -0.032 63.136 63.200 -0.054 0.000 0.808 226 S HN 0.206 nan 8.310 nan 0.000 0.478 227 V N 1.455 121.352 119.914 -0.028 0.000 2.725 227 V HA 0.119 4.238 4.120 -0.001 0.000 0.247 227 V C 1.475 177.564 176.094 -0.008 0.000 1.058 227 V CA 1.016 63.305 62.300 -0.018 0.000 1.080 227 V CB -0.343 31.462 31.823 -0.030 0.000 0.713 227 V HN 0.585 nan 8.190 nan 0.000 0.465 228 L N -1.328 119.888 121.223 -0.011 0.000 3.184 228 L HA 0.392 4.732 4.340 -0.001 0.000 0.283 228 L C 1.311 178.183 176.870 0.004 0.000 1.218 228 L CA 0.263 55.102 54.840 -0.000 0.000 1.028 228 L CB 0.255 42.315 42.059 0.002 0.000 1.400 228 L HN 0.176 nan 8.230 nan 0.000 0.591 229 V N -3.194 116.719 119.914 -0.001 0.000 3.090 229 V HA 0.306 4.426 4.120 -0.001 0.000 0.237 229 V C 1.183 177.278 176.094 0.002 0.000 1.209 229 V CA 0.695 62.996 62.300 0.002 0.000 1.209 229 V CB 0.152 31.975 31.823 -0.001 0.000 0.971 229 V HN 0.363 nan 8.190 nan 0.000 0.477 230 S N 1.027 116.726 115.700 -0.001 0.000 2.564 230 S HA 0.560 5.030 4.470 -0.001 0.000 0.278 230 S C 1.285 175.890 174.600 0.007 0.000 1.333 230 S CA 0.287 58.487 58.200 0.002 0.000 1.048 230 S CB 1.278 64.477 63.200 -0.002 0.000 0.900 230 S HN 0.971 nan 8.310 nan 0.000 0.505 231 R N 1.375 121.881 120.500 0.010 0.000 2.235 231 R HA 0.101 4.441 4.340 -0.001 0.000 0.213 231 R C 0.317 176.627 176.300 0.017 0.000 1.059 231 R CA 1.028 57.136 56.100 0.014 0.000 0.997 231 R CB -0.983 29.325 30.300 0.013 0.000 0.884 231 R HN 0.735 nan 8.270 nan 0.000 0.462 232 N N 0.229 118.939 118.700 0.016 0.000 2.491 232 N HA 0.203 4.943 4.740 -0.001 0.000 0.274 232 N C -1.301 174.220 175.510 0.018 0.000 1.023 232 N CA -0.430 52.632 53.050 0.020 0.000 0.902 232 N CB 1.520 40.019 38.487 0.020 0.000 1.267 232 N HN 0.434 nan 8.380 nan 0.000 0.503 233 M N 2.135 121.749 119.600 0.023 0.000 2.217 233 M HA 0.221 4.701 4.480 -0.001 0.000 0.352 233 M C -0.236 176.080 176.300 0.026 0.000 1.376 233 M CA 0.332 55.643 55.300 0.019 0.000 1.107 233 M CB 0.119 32.734 32.600 0.025 0.000 1.723 233 M HN 0.558 nan 8.290 nan 0.000 0.461 234 E N 5.219 125.425 120.200 0.011 0.000 2.761 234 E HA 0.565 4.914 4.350 -0.001 0.000 0.266 234 E C -0.678 175.899 176.600 -0.039 0.000 1.097 234 E CA -0.142 56.269 56.400 0.019 0.000 0.773 234 E CB 0.506 30.223 29.700 0.028 0.000 1.453 234 E HN 1.074 nan 8.360 nan 0.000 0.388 235 L N 0.697 121.879 121.223 -0.068 0.000 2.506 235 L HA 0.684 5.024 4.340 -0.001 0.000 0.281 235 L C 0.864 177.415 176.870 -0.531 0.000 1.228 235 L CA 0.246 54.945 54.840 -0.235 0.000 0.850 235 L CB 0.223 42.181 42.059 -0.168 0.000 1.110 235 L HN 0.658 nan 8.230 nan 0.000 0.496 236 S N 0.265 115.652 115.700 -0.521 0.000 2.593 236 S HA 0.856 5.326 4.470 -0.001 0.000 0.297 236 S C -1.024 173.228 174.600 -0.580 0.000 1.112 236 S CA -0.335 57.566 58.200 -0.498 0.000 1.043 236 S CB 1.197 64.298 63.200 -0.165 0.000 1.054 236 S HN 0.607 nan 8.310 nan 0.000 0.516 237 Y N 1.397 121.774 120.300 0.127 0.000 2.524 237 Y HA 0.620 5.170 4.550 -0.000 0.000 0.344 237 Y C 0.498 176.472 175.900 0.123 0.000 1.012 237 Y CA -0.938 57.261 58.100 0.166 0.000 1.068 237 Y CB 1.464 39.988 38.460 0.108 0.000 1.249 237 Y HN 0.839 nan 8.280 nan 0.000 0.468 238 N N -0.997 117.877 118.700 0.291 0.000 3.506 238 N HA 0.348 5.088 4.740 -0.001 0.000 0.331 238 N C 0.594 176.169 175.510 0.108 0.000 1.631 238 N CA -0.063 53.086 53.050 0.165 0.000 0.786 238 N CB -0.241 38.334 38.487 0.146 0.000 2.023 238 N HN 0.538 nan 8.380 nan 0.000 0.621 239 E N -0.070 120.117 120.200 -0.021 0.000 2.038 239 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 239 E C 1.716 178.275 176.600 -0.067 0.000 1.000 239 E CA 1.939 58.262 56.400 -0.129 0.000 0.803 239 E CB -1.715 27.799 29.700 -0.309 0.000 0.750 239 E HN 0.589 nan 8.360 nan 0.000 0.448 240 Y N -1.891 118.478 120.300 0.115 0.000 2.181 240 Y HA 0.071 4.621 4.550 -0.001 0.000 0.288 240 Y C 1.177 177.214 175.900 0.227 0.000 1.146 240 Y CA 0.917 59.103 58.100 0.143 0.000 1.164 240 Y CB 0.171 38.712 38.460 0.136 0.000 0.982 240 Y HN 0.311 nan 8.280 nan 0.000 0.515 241 F N 2.456 122.539 119.950 0.223 0.000 2.564 241 F HA 0.427 4.954 4.527 -0.000 0.000 0.361 241 F C -2.749 173.181 175.800 0.217 0.000 1.161 241 F CA -3.469 54.647 58.000 0.193 0.000 1.198 241 F CB 0.692 39.799 39.000 0.178 0.000 1.424 241 F HN -0.250 nan 8.300 nan 0.000 0.517 242 P HA 0.116 nan 4.420 nan 0.000 0.277 242 P C 0.559 177.760 177.300 -0.165 0.000 1.240 242 P CA 0.008 63.106 63.100 -0.003 0.000 0.798 242 P CB 1.441 33.108 31.700 -0.055 0.000 0.979 243 E N 2.019 122.038 120.200 -0.302 0.000 2.164 243 E HA -0.260 4.089 4.350 -0.001 0.000 0.206 243 E C 1.079 177.403 176.600 -0.459 0.000 1.032 243 E CA 2.684 58.643 56.400 -0.735 0.000 0.832 243 E CB -0.958 28.445 29.700 -0.497 0.000 0.742 243 E HN 0.557 nan 8.360 nan 0.000 0.460 244 T N -1.303 113.083 114.554 -0.280 0.000 3.434 244 T HA 0.062 4.412 4.350 -0.001 0.000 0.249 244 T C 0.318 174.900 174.700 -0.196 0.000 1.050 244 T CA 0.236 62.213 62.100 -0.205 0.000 0.952 244 T CB -0.936 67.848 68.868 -0.141 0.000 1.046 244 T HN 0.203 nan 8.240 nan 0.000 0.590 245 T N -0.198 114.201 114.554 -0.257 0.000 2.767 245 T HA 0.515 4.865 4.350 -0.001 0.000 0.288 245 T C 0.058 174.660 174.700 -0.163 0.000 0.963 245 T CA -0.766 61.189 62.100 -0.242 0.000 1.019 245 T CB 1.197 69.800 68.868 -0.441 0.000 0.923 245 T HN 0.178 nan 8.240 nan 0.000 0.468 246 S N 2.539 118.179 115.700 -0.099 0.000 2.549 246 S HA 0.233 4.703 4.470 -0.001 0.000 0.286 246 S C 0.163 174.805 174.600 0.071 0.000 1.314 246 S CA -0.529 57.623 58.200 -0.081 0.000 1.062 246 S CB -0.833 62.354 63.200 -0.021 0.000 0.865 246 S HN 0.774 nan 8.310 nan 0.000 0.498 247 F N -0.552 119.390 119.950 -0.014 0.000 3.090 247 F HA -0.314 4.212 4.527 -0.001 0.000 0.282 247 F C 1.994 177.841 175.800 0.079 0.000 0.923 247 F CA 0.727 58.746 58.000 0.032 0.000 0.977 247 F CB -2.392 36.621 39.000 0.022 0.000 0.954 247 F HN 0.806 nan 8.300 nan 0.000 0.695 248 K N 0.525 121.033 120.400 0.181 0.000 2.090 248 K HA -0.254 4.066 4.320 -0.001 0.000 0.218 248 K C 1.538 178.351 176.600 0.355 0.000 1.055 248 K CA 2.575 59.021 56.287 0.266 0.000 0.941 248 K CB -1.082 31.557 32.500 0.232 0.000 0.722 248 K HN 0.638 nan 8.250 nan 0.000 0.458 249 I N -0.043 120.679 120.570 0.253 0.000 2.406 249 I HA -0.099 4.071 4.170 -0.001 0.000 0.249 249 I C 2.294 178.479 176.117 0.112 0.000 1.122 249 I CA 0.542 61.946 61.300 0.174 0.000 1.431 249 I CB -0.203 37.874 38.000 0.128 0.000 1.087 249 I HN 0.173 nan 8.210 nan 0.000 0.424 250 I N 1.216 121.884 120.570 0.163 0.000 2.361 250 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 250 I C 2.537 178.727 176.117 0.122 0.000 1.133 250 I CA 1.533 62.882 61.300 0.082 0.000 1.413 250 I CB -1.173 36.905 38.000 0.129 0.000 1.073 250 I HN 0.290 nan 8.210 nan 0.000 0.424 251 R N 0.039 120.661 120.500 0.202 0.000 2.153 251 R HA -0.081 4.259 4.340 -0.001 0.000 0.218 251 R C 2.237 178.629 176.300 0.152 0.000 1.072 251 R CA 1.642 57.875 56.100 0.222 0.000 0.990 251 R CB -0.311 30.198 30.300 0.348 0.000 0.889 251 R HN 0.476 nan 8.270 nan 0.000 0.452 252 T N -0.875 113.745 114.554 0.111 0.000 3.044 252 T HA 0.108 4.457 4.350 -0.001 0.000 0.255 252 T C 1.941 176.626 174.700 -0.025 0.000 1.073 252 T CA 0.127 62.223 62.100 -0.008 0.000 1.125 252 T CB 0.108 68.939 68.868 -0.062 0.000 0.908 252 T HN 0.040 nan 8.240 nan 0.000 0.480 253 L N 1.118 122.334 121.223 -0.011 0.000 2.017 253 L HA 0.044 4.384 4.340 -0.001 0.000 0.208 253 L C 3.383 180.284 176.870 0.052 0.000 1.073 253 L CA 1.555 56.375 54.840 -0.034 0.000 0.745 253 L CB -1.081 40.872 42.059 -0.177 0.000 0.894 253 L HN 0.405 nan 8.230 nan 0.000 0.432 254 A N 0.185 123.134 122.820 0.215 0.000 1.948 254 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 254 A C 2.225 179.786 177.584 -0.038 0.000 1.177 254 A CA 1.880 54.031 52.037 0.190 0.000 0.636 254 A CB -0.699 18.494 19.000 0.321 0.000 0.815 254 A HN 0.343 nan 8.150 nan 0.000 0.449 255 L N -0.103 121.099 121.223 -0.035 0.000 1.994 255 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 255 L C 2.278 179.058 176.870 -0.150 0.000 1.071 255 L CA 1.912 56.696 54.840 -0.093 0.000 0.745 255 L CB -0.593 41.410 42.059 -0.093 0.000 0.892 255 L HN 0.437 nan 8.230 nan 0.000 0.431 256 I N -1.245 119.246 120.570 -0.132 0.000 2.127 256 I HA -0.417 3.753 4.170 -0.001 0.000 0.241 256 I C 2.544 178.549 176.117 -0.187 0.000 1.075 256 I CA 1.723 62.947 61.300 -0.127 0.000 1.334 256 I CB -0.443 37.498 38.000 -0.098 0.000 1.040 256 I HN 0.396 nan 8.210 nan 0.000 0.405 257 C N 0.576 119.688 119.300 -0.313 0.000 2.446 257 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 257 C C 2.947 177.514 174.990 -0.704 0.000 1.275 257 C CA 0.939 59.677 59.018 -0.467 0.000 1.727 257 C CB -1.738 25.506 27.740 -0.826 0.000 2.010 257 C HN 0.694 nan 8.230 nan 0.000 0.486 258 G N 0.743 109.019 108.800 -0.873 0.000 2.433 258 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 258 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 258 G C 1.751 176.243 174.900 -0.680 0.000 1.186 258 G CA 1.375 45.703 45.100 -1.286 0.000 0.779 258 G HN 0.644 nan 8.290 nan 0.000 0.543 259 S N -0.998 114.485 115.700 -0.362 0.000 2.547 259 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 259 S C 1.944 176.446 174.600 -0.163 0.000 0.980 259 S CA 1.016 59.085 58.200 -0.218 0.000 0.941 259 S CB -0.407 62.707 63.200 -0.144 0.000 0.763 259 S HN 0.548 nan 8.310 nan 0.000 0.532 260 Y N 1.987 122.100 120.300 -0.310 0.000 2.231 260 Y HA 0.263 4.812 4.550 -0.001 0.000 0.294 260 Y C 2.428 178.211 175.900 -0.195 0.000 1.120 260 Y CA 1.092 59.062 58.100 -0.217 0.000 1.141 260 Y CB -0.759 37.587 38.460 -0.191 0.000 1.022 260 Y HN 0.312 nan 8.280 nan 0.000 0.523 261 G N -0.223 108.556 108.800 -0.034 0.000 2.443 261 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 261 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 261 G C 1.622 176.457 174.900 -0.108 0.000 1.131 261 G CA 0.600 45.691 45.100 -0.016 0.000 0.775 261 G HN 0.535 nan 8.290 nan 0.000 0.547 262 A N 0.291 122.998 122.820 -0.188 0.000 2.168 262 A HA 0.165 4.484 4.320 -0.001 0.000 0.215 262 A C 1.120 178.590 177.584 -0.191 0.000 1.152 262 A CA 0.738 52.667 52.037 -0.179 0.000 0.716 262 A CB -0.489 18.398 19.000 -0.190 0.000 0.794 262 A HN 0.430 nan 8.150 nan 0.000 0.465 263 N N -1.896 116.668 118.700 -0.227 0.000 2.696 263 N HA -0.154 4.585 4.740 -0.001 0.000 0.256 263 N C 0.241 175.647 175.510 -0.175 0.000 1.031 263 N CA 0.687 53.592 53.050 -0.242 0.000 0.730 263 N CB -0.965 37.394 38.487 -0.213 0.000 0.894 263 N HN 0.826 nan 8.380 nan 0.000 0.544 264 V N -4.049 115.771 119.914 -0.157 0.000 3.372 264 V HA 0.236 4.355 4.120 -0.001 0.000 0.304 264 V C 1.254 177.295 176.094 -0.089 0.000 1.530 264 V CA -0.323 61.916 62.300 -0.103 0.000 1.080 264 V CB 0.165 31.938 31.823 -0.083 0.000 0.929 264 V HN 0.355 nan 8.190 nan 0.000 0.455 265 L N 0.639 121.798 121.223 -0.107 0.000 2.044 265 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 265 L C 2.497 179.339 176.870 -0.047 0.000 1.075 265 L CA 2.400 57.201 54.840 -0.064 0.000 0.747 265 L CB -0.127 41.917 42.059 -0.023 0.000 0.903 265 L HN 0.451 nan 8.230 nan 0.000 0.435 266 E N 0.082 120.244 120.200 -0.063 0.000 2.171 266 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 266 E C 1.685 178.268 176.600 -0.029 0.000 0.997 266 E CA 1.297 57.672 56.400 -0.041 0.000 0.810 266 E CB 0.056 29.723 29.700 -0.056 0.000 0.738 266 E HN 0.474 nan 8.360 nan 0.000 0.467 267 N N -0.167 118.512 118.700 -0.035 0.000 2.258 267 N HA -0.163 4.577 4.740 -0.001 0.000 0.187 267 N C 1.712 177.212 175.510 -0.016 0.000 1.012 267 N CA 1.557 54.594 53.050 -0.022 0.000 0.870 267 N CB -0.211 38.264 38.487 -0.020 0.000 0.977 267 N HN 0.261 nan 8.380 nan 0.000 0.434 268 V N -2.527 117.375 119.914 -0.020 0.000 3.608 268 V HA 0.183 4.303 4.120 -0.001 0.000 0.269 268 V C 1.554 177.642 176.094 -0.010 0.000 1.245 268 V CA 0.566 62.856 62.300 -0.017 0.000 1.138 268 V CB -0.514 31.293 31.823 -0.026 0.000 0.841 268 V HN 0.088 nan 8.190 nan 0.000 0.451 269 L N 1.340 122.560 121.223 -0.004 0.000 2.567 269 L HA 0.068 4.408 4.340 -0.001 0.000 0.225 269 L C 2.666 179.546 176.870 0.017 0.000 1.119 269 L CA 0.972 55.816 54.840 0.007 0.000 0.871 269 L CB -0.679 41.388 42.059 0.013 0.000 1.036 269 L HN 0.492 nan 8.230 nan 0.000 0.459 270 T N -3.580 110.982 114.554 0.013 0.000 2.897 270 T HA -0.179 4.171 4.350 -0.001 0.000 0.271 270 T C 1.736 176.454 174.700 0.030 0.000 1.084 270 T CA 1.768 63.882 62.100 0.023 0.000 1.123 270 T CB -0.606 68.269 68.868 0.012 0.000 0.865 270 T HN 0.468 nan 8.240 nan 0.000 0.496 271 T N -0.654 113.908 114.554 0.014 0.000 3.037 271 T HA 0.382 4.732 4.350 -0.001 0.000 0.251 271 T C 0.758 175.451 174.700 -0.012 0.000 1.079 271 T CA -0.507 61.594 62.100 0.001 0.000 1.067 271 T CB -0.542 68.321 68.868 -0.008 0.000 0.948 271 T HN 0.369 nan 8.240 nan 0.000 0.496 272 L N 2.099 123.322 121.223 -0.001 0.000 2.506 272 L HA 0.203 4.542 4.340 -0.001 0.000 0.281 272 L C 0.805 177.655 176.870 -0.033 0.000 1.228 272 L CA -0.271 54.563 54.840 -0.011 0.000 0.850 272 L CB 0.021 42.085 42.059 0.009 0.000 1.110 272 L HN 0.268 nan 8.230 nan 0.000 0.496 273 E N 1.004 121.157 120.200 -0.080 0.000 2.568 273 E HA -0.139 4.211 4.350 -0.001 0.000 0.262 273 E C 0.480 177.057 176.600 -0.039 0.000 0.961 273 E CA 0.532 56.840 56.400 -0.154 0.000 0.945 273 E CB 0.330 29.963 29.700 -0.111 0.000 0.924 273 E HN 0.371 nan 8.360 nan 0.000 0.467 274 Y N 1.728 122.027 120.300 -0.002 0.000 2.139 274 Y HA -0.336 4.214 4.550 -0.001 0.000 0.282 274 Y C 2.733 178.634 175.900 0.001 0.000 1.179 274 Y CA 0.948 59.047 58.100 -0.001 0.000 1.161 274 Y CB -0.372 38.087 38.460 -0.001 0.000 0.970 274 Y HN 0.769 nan 8.280 nan 0.000 0.511 275 E N 1.272 121.563 120.200 0.151 0.000 2.077 275 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 275 E C 1.798 178.435 176.600 0.062 0.000 0.989 275 E CA 1.603 58.055 56.400 0.087 0.000 0.800 275 E CB -0.550 29.183 29.700 0.056 0.000 0.746 275 E HN 0.271 nan 8.360 nan 0.000 0.452 276 K N 0.161 120.589 120.400 0.048 0.000 2.063 276 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 276 K C 2.225 178.852 176.600 0.045 0.000 1.048 276 K CA 1.430 57.738 56.287 0.035 0.000 0.928 276 K CB -0.414 32.096 32.500 0.017 0.000 0.713 276 K HN 0.410 nan 8.250 nan 0.000 0.442 277 R N 0.898 121.439 120.500 0.068 0.000 2.083 277 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 277 R C 1.973 178.306 176.300 0.055 0.000 1.137 277 R CA 1.575 57.715 56.100 0.068 0.000 0.951 277 R CB -0.278 30.081 30.300 0.099 0.000 0.851 277 R HN 0.271 nan 8.270 nan 0.000 0.434 278 D N 0.282 120.717 120.400 0.058 0.000 2.104 278 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 278 D C 2.267 178.592 176.300 0.042 0.000 0.994 278 D CA 2.062 56.088 54.000 0.044 0.000 0.830 278 D CB -0.054 40.770 40.800 0.041 0.000 0.959 278 D HN 0.330 nan 8.370 nan 0.000 0.452 279 K N 1.243 121.667 120.400 0.040 0.000 2.026 279 K HA 0.005 4.325 4.320 -0.001 0.000 0.208 279 K C 2.242 178.861 176.600 0.033 0.000 1.048 279 K CA 1.711 58.018 56.287 0.034 0.000 0.929 279 K CB -1.148 31.369 32.500 0.029 0.000 0.713 279 K HN 0.211 nan 8.250 nan 0.000 0.439 280 A N 1.152 123.991 122.820 0.033 0.000 1.873 280 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 280 A C 2.487 180.099 177.584 0.046 0.000 1.193 280 A CA 1.899 53.955 52.037 0.032 0.000 0.629 280 A CB -0.521 18.495 19.000 0.028 0.000 0.826 280 A HN 0.533 nan 8.150 nan 0.000 0.447 281 I N 0.749 121.353 120.570 0.058 0.000 2.163 281 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 281 I C 2.835 179.005 176.117 0.087 0.000 1.085 281 I CA 1.889 63.244 61.300 0.092 0.000 1.347 281 I CB -0.309 37.740 38.000 0.083 0.000 1.044 281 I HN 0.510 nan 8.210 nan 0.000 0.408 282 S N 0.360 116.095 115.700 0.057 0.000 2.436 282 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 282 S C 2.030 176.645 174.600 0.026 0.000 1.014 282 S CA 0.417 58.642 58.200 0.042 0.000 0.950 282 S CB -0.277 62.945 63.200 0.037 0.000 0.784 282 S HN 0.253 nan 8.310 nan 0.000 0.504 283 R N 2.584 123.100 120.500 0.026 0.000 2.083 283 R HA 0.072 4.412 4.340 -0.001 0.000 0.237 283 R C 2.362 178.665 176.300 0.006 0.000 1.137 283 R CA 1.773 57.886 56.100 0.021 0.000 0.951 283 R CB -1.423 28.891 30.300 0.022 0.000 0.851 283 R HN 0.448 nan 8.270 nan 0.000 0.434 284 A N 1.544 124.362 122.820 -0.003 0.000 1.870 284 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 284 A C 1.948 179.446 177.584 -0.143 0.000 1.224 284 A CA 2.299 54.301 52.037 -0.057 0.000 0.650 284 A CB -0.953 18.043 19.000 -0.008 0.000 0.836 284 A HN 0.695 nan 8.150 nan 0.000 0.454 285 E N -0.415 119.689 120.200 -0.161 0.000 2.204 285 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 285 E C 1.840 178.402 176.600 -0.064 0.000 0.989 285 E CA 1.199 57.486 56.400 -0.188 0.000 0.824 285 E CB -0.367 29.262 29.700 -0.118 0.000 0.756 285 E HN 0.816 nan 8.360 nan 0.000 0.477 286 E N 1.201 121.390 120.200 -0.017 0.000 2.012 286 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 286 E C 2.299 178.935 176.600 0.059 0.000 1.007 286 E CA 1.595 58.008 56.400 0.020 0.000 0.816 286 E CB -0.215 29.502 29.700 0.028 0.000 0.762 286 E HN 0.405 nan 8.360 nan 0.000 0.451 287 I N -0.862 119.759 120.570 0.084 0.000 2.423 287 I HA -0.217 3.952 4.170 -0.001 0.000 0.254 287 I C 2.018 178.290 176.117 0.258 0.000 1.151 287 I CA 1.484 62.909 61.300 0.208 0.000 1.421 287 I CB -0.160 37.925 38.000 0.142 0.000 1.079 287 I HN 0.176 nan 8.210 nan 0.000 0.431 288 M N 0.362 120.012 119.600 0.084 0.000 2.630 288 M HA 0.078 4.558 4.480 -0.001 0.000 0.254 288 M C 1.726 178.111 176.300 0.143 0.000 1.092 288 M CA 1.306 56.642 55.300 0.060 0.000 1.087 288 M CB -0.486 31.991 32.600 -0.203 0.000 1.453 288 M HN 0.626 nan 8.290 nan 0.000 0.509 289 A N -1.865 121.032 122.820 0.128 0.000 2.312 289 A HA 0.091 4.411 4.320 -0.001 0.000 0.215 289 A C 1.734 179.366 177.584 0.080 0.000 1.256 289 A CA -0.206 51.896 52.037 0.109 0.000 0.966 289 A CB 0.038 19.074 19.000 0.059 0.000 1.053 289 A HN 0.387 nan 8.150 nan 0.000 0.510 290 Q N -0.919 118.910 119.800 0.048 0.000 2.096 290 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 290 Q C 0.247 176.067 176.000 -0.300 0.000 0.982 290 Q CA 1.552 57.260 55.803 -0.159 0.000 0.850 290 Q CB -0.125 28.470 28.738 -0.238 0.000 0.901 290 Q HN 0.707 nan 8.270 nan 0.000 0.422 291 F N -0.619 119.314 119.950 -0.028 0.000 2.668 291 F HA 0.117 4.644 4.527 -0.001 0.000 0.297 291 F C 0.499 176.348 175.800 0.083 0.000 1.124 291 F CA -0.243 57.622 58.000 -0.225 0.000 1.353 291 F CB 0.848 39.584 39.000 -0.440 0.000 0.992 291 F HN -0.097 nan 8.300 nan 0.000 0.524 292 S N -0.299 115.594 115.700 0.322 0.000 2.668 292 S HA 0.390 4.860 4.470 -0.001 0.000 0.244 292 S C -0.356 174.386 174.600 0.238 0.000 1.140 292 S CA -0.630 57.764 58.200 0.322 0.000 1.134 292 S CB -0.362 63.029 63.200 0.318 0.000 0.954 292 S HN 0.441 nan 8.310 nan 0.000 0.490 293 Q N -0.341 119.619 119.800 0.267 0.000 2.482 293 Q HA 0.653 4.993 4.340 -0.001 0.000 0.286 293 Q C -2.100 174.060 176.000 0.266 0.000 1.007 293 Q CA -1.096 54.830 55.803 0.205 0.000 0.801 293 Q CB 1.311 30.117 28.738 0.115 0.000 1.455 293 Q HN 0.259 nan 8.270 nan 0.000 0.398 294 Y N 0.843 121.148 120.300 0.008 0.000 2.421 294 Y HA 0.505 5.054 4.550 -0.001 0.000 0.339 294 Y C -2.493 173.362 175.900 -0.074 0.000 0.996 294 Y CA -1.734 56.307 58.100 -0.098 0.000 1.046 294 Y CB 1.859 40.215 38.460 -0.174 0.000 1.226 294 Y HN 0.673 nan 8.280 nan 0.000 0.445 295 P HA 0.158 nan 4.420 nan 0.000 0.269 295 P C -0.870 176.097 177.300 -0.555 0.000 1.215 295 P CA 0.036 62.371 63.100 -1.275 0.000 0.780 295 P CB 0.426 31.663 31.700 -0.773 0.000 0.898 296 F N 0.514 120.178 119.950 -0.476 0.000 2.623 296 F HA -0.072 4.455 4.527 -0.000 0.000 0.383 296 F C 1.312 176.926 175.800 -0.309 0.000 1.077 296 F CA -0.338 57.483 58.000 -0.298 0.000 1.268 296 F CB 0.167 39.020 39.000 -0.246 0.000 1.053 296 F HN 0.336 nan 8.300 nan 0.000 0.571 297 D N 5.307 125.641 120.400 -0.110 0.000 2.374 297 D HA 0.194 4.834 4.640 -0.001 0.000 0.240 297 D C -0.108 176.084 176.300 -0.180 0.000 1.229 297 D CA -0.030 53.890 54.000 -0.132 0.000 0.895 297 D CB 0.328 41.064 40.800 -0.106 0.000 1.046 297 D HN 0.388 nan 8.370 nan 0.000 0.498 298 L N 2.901 124.063 121.223 -0.102 0.000 3.017 298 L HA 0.349 4.688 4.340 -0.001 0.000 0.255 298 L C 1.941 178.795 176.870 -0.026 0.000 1.247 298 L CA 0.052 54.854 54.840 -0.064 0.000 1.038 298 L CB 0.144 42.205 42.059 0.003 0.000 1.380 298 L HN 0.456 nan 8.230 nan 0.000 0.548 299 E N 0.531 120.709 120.200 -0.037 0.000 2.083 299 E HA 0.207 4.556 4.350 -0.001 0.000 0.193 299 E C 1.431 178.021 176.600 -0.016 0.000 0.950 299 E CA 0.782 57.170 56.400 -0.021 0.000 0.849 299 E CB -0.243 29.443 29.700 -0.024 0.000 0.827 299 E HN 0.338 nan 8.360 nan 0.000 0.465 300 K N 1.399 121.784 120.400 -0.025 0.000 2.395 300 K HA 0.523 4.842 4.320 -0.001 0.000 0.283 300 K C 0.380 176.976 176.600 -0.006 0.000 1.068 300 K CA 0.665 56.942 56.287 -0.016 0.000 1.039 300 K CB -1.253 31.234 32.500 -0.020 0.000 0.924 300 K HN 0.876 nan 8.250 nan 0.000 0.468 301 E N 0.635 120.838 120.200 0.005 0.000 2.700 301 E HA 0.706 5.056 4.350 -0.001 0.000 0.253 301 E C 0.281 176.891 176.600 0.017 0.000 1.175 301 E CA 0.086 56.496 56.400 0.016 0.000 1.010 301 E CB 0.982 30.693 29.700 0.018 0.000 1.284 301 E HN 0.843 nan 8.360 nan 0.000 0.557 302 T N -1.737 112.830 114.554 0.021 0.000 2.861 302 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 302 T C 1.100 175.811 174.700 0.019 0.000 1.003 302 T CA 0.673 62.785 62.100 0.021 0.000 0.977 302 T CB 1.041 69.926 68.868 0.027 0.000 0.996 302 T HN 0.748 nan 8.240 nan 0.000 0.448 303 E N 3.924 124.134 120.200 0.017 0.000 2.153 303 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 303 E C 0.956 177.566 176.600 0.017 0.000 0.988 303 E CA 1.043 57.452 56.400 0.016 0.000 0.811 303 E CB -0.744 28.964 29.700 0.014 0.000 0.746 303 E HN 0.745 nan 8.360 nan 0.000 0.466 304 L N -0.187 121.047 121.223 0.019 0.000 2.483 304 L HA 0.385 4.725 4.340 -0.001 0.000 0.275 304 L C 1.773 178.655 176.870 0.020 0.000 1.220 304 L CA 0.321 55.173 54.840 0.020 0.000 0.833 304 L CB 1.073 43.146 42.059 0.023 0.000 1.102 304 L HN 0.221 nan 8.230 nan 0.000 0.490 305 G N 1.661 110.473 108.800 0.019 0.000 3.440 305 G HA2 0.375 4.334 3.960 -0.001 0.000 0.263 305 G HA3 0.375 4.334 3.960 -0.001 0.000 0.263 305 G C -0.105 174.806 174.900 0.018 0.000 1.236 305 G CA -0.104 45.007 45.100 0.018 0.000 0.927 305 G HN 0.272 nan 8.290 nan 0.000 0.530 306 V N -1.748 118.178 119.914 0.021 0.000 2.769 306 V HA 0.704 4.824 4.120 -0.001 0.000 0.312 306 V C 1.099 177.209 176.094 0.026 0.000 1.058 306 V CA -0.521 61.792 62.300 0.021 0.000 0.952 306 V CB 1.429 33.264 31.823 0.020 0.000 1.019 306 V HN 0.189 nan 8.190 nan 0.000 0.445 307 S N 0.763 116.479 115.700 0.026 0.000 3.382 307 S HA -0.176 4.294 4.470 -0.001 0.000 0.293 307 S C 0.971 175.596 174.600 0.041 0.000 1.262 307 S CA 0.879 59.099 58.200 0.033 0.000 0.969 307 S CB -0.851 62.371 63.200 0.037 0.000 1.136 307 S HN 1.090 nan 8.310 nan 0.000 0.635 308 V N 1.532 121.467 119.914 0.035 0.000 3.078 308 V HA -0.127 3.993 4.120 -0.001 0.000 0.265 308 V C 1.430 177.549 176.094 0.041 0.000 1.122 308 V CA 2.378 64.700 62.300 0.036 0.000 1.141 308 V CB -0.563 31.277 31.823 0.028 0.000 0.735 308 V HN 0.871 nan 8.190 nan 0.000 0.498 309 N N -1.275 117.451 118.700 0.045 0.000 2.230 309 N HA 0.024 4.764 4.740 -0.001 0.000 0.202 309 N C 1.407 176.957 175.510 0.067 0.000 1.119 309 N CA 0.031 53.111 53.050 0.051 0.000 0.851 309 N CB 0.207 38.721 38.487 0.046 0.000 0.990 309 N HN 0.346 nan 8.380 nan 0.000 0.497 310 L N 1.168 122.437 121.223 0.076 0.000 2.042 310 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 310 L C 1.357 178.310 176.870 0.137 0.000 1.076 310 L CA 1.811 56.712 54.840 0.102 0.000 0.749 310 L CB -0.736 41.389 42.059 0.110 0.000 0.893 310 L HN 0.149 nan 8.230 nan 0.000 0.432 311 N N 0.504 119.279 118.700 0.125 0.000 2.007 311 N HA -0.246 4.494 4.740 -0.001 0.000 0.197 311 N C 1.963 177.536 175.510 0.105 0.000 1.050 311 N CA 2.524 55.644 53.050 0.117 0.000 0.856 311 N CB -0.972 37.556 38.487 0.069 0.000 1.050 311 N HN 0.445 nan 8.380 nan 0.000 0.423 312 K N 1.700 122.147 120.400 0.079 0.000 2.077 312 K HA -0.202 4.117 4.320 -0.001 0.000 0.213 312 K C 1.923 178.573 176.600 0.083 0.000 1.051 312 K CA 1.900 58.228 56.287 0.069 0.000 0.929 312 K CB -1.020 31.513 32.500 0.055 0.000 0.715 312 K HN 0.373 nan 8.250 nan 0.000 0.451 313 E N -0.064 120.191 120.200 0.092 0.000 2.152 313 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 313 E C 2.176 178.848 176.600 0.120 0.000 0.983 313 E CA 1.141 57.598 56.400 0.096 0.000 0.818 313 E CB -0.023 29.732 29.700 0.091 0.000 0.758 313 E HN 0.391 nan 8.360 nan 0.000 0.467 314 V N 1.802 121.810 119.914 0.155 0.000 2.346 314 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 314 V C 2.746 178.967 176.094 0.211 0.000 1.037 314 V CA 2.247 64.673 62.300 0.210 0.000 1.029 314 V CB -0.719 31.283 31.823 0.297 0.000 0.663 314 V HN 0.290 nan 8.190 nan 0.000 0.454 315 K N 0.444 120.948 120.400 0.174 0.000 2.059 315 K HA -0.303 4.017 4.320 -0.001 0.000 0.212 315 K C 2.178 178.845 176.600 0.112 0.000 1.050 315 K CA 2.635 59.005 56.287 0.138 0.000 0.927 315 K CB -1.504 31.055 32.500 0.097 0.000 0.714 315 K HN 0.694 nan 8.250 nan 0.000 0.447 316 E N 0.829 121.084 120.200 0.092 0.000 2.110 316 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 316 E C 1.936 178.572 176.600 0.059 0.000 0.988 316 E CA 1.698 58.138 56.400 0.066 0.000 0.804 316 E CB -0.563 29.170 29.700 0.054 0.000 0.745 316 E HN 0.901 nan 8.360 nan 0.000 0.458 317 E N -0.419 119.831 120.200 0.083 0.000 2.077 317 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 317 E C 2.120 178.742 176.600 0.037 0.000 0.989 317 E CA 1.269 57.702 56.400 0.054 0.000 0.800 317 E CB -0.217 29.550 29.700 0.112 0.000 0.746 317 E HN 0.602 nan 8.360 nan 0.000 0.452 318 I N 1.034 121.696 120.570 0.154 0.000 2.193 318 I HA -0.166 4.003 4.170 -0.001 0.000 0.240 318 I C 2.959 179.150 176.117 0.123 0.000 1.084 318 I CA 1.496 62.926 61.300 0.217 0.000 1.365 318 I CB -0.695 37.489 38.000 0.307 0.000 1.064 318 I HN 0.304 nan 8.210 nan 0.000 0.410 319 E N 1.197 121.454 120.200 0.095 0.000 2.065 319 E HA -0.335 4.015 4.350 -0.001 0.000 0.201 319 E C 1.712 178.330 176.600 0.030 0.000 1.016 319 E CA 2.320 58.755 56.400 0.059 0.000 0.818 319 E CB -1.582 28.146 29.700 0.048 0.000 0.749 319 E HN 0.697 nan 8.360 nan 0.000 0.453 320 N N 0.126 118.829 118.700 0.004 0.000 2.609 320 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 320 N C 0.510 175.987 175.510 -0.055 0.000 1.157 320 N CA 0.434 53.467 53.050 -0.029 0.000 0.918 320 N CB 0.132 38.590 38.487 -0.048 0.000 0.978 320 N HN 0.188 nan 8.380 nan 0.000 0.448 321 N N 0.595 119.269 118.700 -0.044 0.000 2.765 321 N HA 0.223 4.963 4.740 -0.001 0.000 0.277 321 N C -2.913 172.685 175.510 0.148 0.000 1.750 321 N CA -1.464 51.561 53.050 -0.042 0.000 0.827 321 N CB 0.848 39.098 38.487 -0.395 0.000 1.200 321 N HN -0.018 nan 8.380 nan 0.000 0.494 322 P HA 0.312 nan 4.420 nan 0.000 0.276 322 P C 0.355 177.631 177.300 -0.041 0.000 1.244 322 P CA 0.194 63.324 63.100 0.050 0.000 0.801 322 P CB 0.593 32.299 31.700 0.010 0.000 1.006 323 G N 0.749 109.531 108.800 -0.029 0.000 2.333 323 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.296 323 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.296 323 G C 0.050 174.801 174.900 -0.248 0.000 1.059 323 G CA 0.161 45.193 45.100 -0.113 0.000 1.050 323 G HN 0.774 nan 8.290 nan 0.000 0.508 324 H N -1.509 117.624 119.070 0.106 0.000 3.052 324 H HA 0.196 4.752 4.556 -0.001 0.000 0.257 324 H C 1.609 176.950 175.328 0.022 0.000 1.193 324 H CA -0.051 56.053 56.048 0.093 0.000 1.072 324 H CB 0.616 30.507 29.762 0.215 0.000 1.685 324 H HN 0.264 nan 8.280 nan 0.000 0.630 325 D N 0.937 121.408 120.400 0.118 0.000 2.149 325 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 325 D C 1.756 177.994 176.300 -0.103 0.000 1.001 325 D CA 1.159 55.196 54.000 0.061 0.000 0.849 325 D CB 0.064 40.939 40.800 0.124 0.000 0.939 325 D HN 0.430 nan 8.370 nan 0.000 0.449 326 L N -0.017 121.174 121.223 -0.054 0.000 2.456 326 L HA -0.145 4.195 4.340 -0.001 0.000 0.224 326 L C 2.064 178.855 176.870 -0.132 0.000 1.148 326 L CA 0.797 55.580 54.840 -0.096 0.000 0.825 326 L CB -0.196 41.838 42.059 -0.041 0.000 0.937 326 L HN 0.090 nan 8.230 nan 0.000 0.450 327 Q N -0.366 119.366 119.800 -0.114 0.000 2.159 327 Q HA -0.008 4.332 4.340 -0.001 0.000 0.194 327 Q C 2.314 178.157 176.000 -0.262 0.000 0.968 327 Q CA 0.623 56.337 55.803 -0.148 0.000 0.837 327 Q CB -0.062 28.623 28.738 -0.088 0.000 0.920 327 Q HN 0.342 nan 8.270 nan 0.000 0.485 328 L N 1.205 122.242 121.223 -0.309 0.000 2.051 328 L HA -0.297 4.043 4.340 -0.001 0.000 0.214 328 L C 2.491 179.012 176.870 -0.582 0.000 1.076 328 L CA 1.793 56.405 54.840 -0.380 0.000 0.758 328 L CB -0.666 41.212 42.059 -0.302 0.000 0.890 328 L HN 0.355 nan 8.230 nan 0.000 0.433 329 E N 0.359 119.994 120.200 -0.942 0.000 2.130 329 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 329 E C 2.158 178.507 176.600 -0.417 0.000 0.998 329 E CA 1.779 57.573 56.400 -1.010 0.000 0.806 329 E CB 0.025 29.170 29.700 -0.924 0.000 0.738 329 E HN 0.303 nan 8.360 nan 0.000 0.459 330 V N 1.323 121.065 119.914 -0.287 0.000 2.261 330 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 330 V C 2.505 178.532 176.094 -0.112 0.000 1.047 330 V CA 1.793 64.001 62.300 -0.154 0.000 1.015 330 V CB -0.662 31.087 31.823 -0.122 0.000 0.642 330 V HN 0.540 nan 8.190 nan 0.000 0.446 331 I N 1.038 121.530 120.570 -0.131 0.000 2.208 331 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 331 I C 2.367 178.455 176.117 -0.049 0.000 1.097 331 I CA 2.139 63.405 61.300 -0.057 0.000 1.363 331 I CB -0.979 36.974 38.000 -0.078 0.000 1.051 331 I HN 0.104 nan 8.210 nan 0.000 0.413 332 A N 1.373 124.153 122.820 -0.067 0.000 1.873 332 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 332 A C 2.474 180.135 177.584 0.129 0.000 1.193 332 A CA 2.162 54.247 52.037 0.081 0.000 0.629 332 A CB -1.987 17.130 19.000 0.195 0.000 0.826 332 A HN 0.606 nan 8.150 nan 0.000 0.447 333 G N -1.184 107.642 108.800 0.043 0.000 2.470 333 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.220 333 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.220 333 G C 1.398 176.311 174.900 0.021 0.000 1.121 333 G CA 1.196 46.322 45.100 0.044 0.000 0.766 333 G HN 0.354 nan 8.290 nan 0.000 0.553 334 V N -0.084 119.835 119.914 0.007 0.000 2.446 334 V HA 0.026 4.145 4.120 -0.001 0.000 0.244 334 V C 2.359 178.273 176.094 -0.300 0.000 1.039 334 V CA 1.012 63.206 62.300 -0.177 0.000 1.045 334 V CB -0.621 31.097 31.823 -0.175 0.000 0.681 334 V HN 0.405 nan 8.190 nan 0.000 0.459 335 F N 0.874 120.696 119.950 -0.215 0.000 2.184 335 F HA -0.294 4.233 4.527 -0.000 0.000 0.301 335 F C 2.534 178.353 175.800 0.032 0.000 1.076 335 F CA 1.989 59.996 58.000 0.012 0.000 1.295 335 F CB -0.055 39.043 39.000 0.163 0.000 1.026 335 F HN 0.263 nan 8.300 nan 0.000 0.494 336 E N 0.404 120.718 120.200 0.190 0.000 2.047 336 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 336 E C 2.164 178.822 176.600 0.097 0.000 0.987 336 E CA 1.453 57.939 56.400 0.142 0.000 0.799 336 E CB -0.168 29.604 29.700 0.120 0.000 0.752 336 E HN 0.181 nan 8.360 nan 0.000 0.449 337 V N 0.724 120.645 119.914 0.012 0.000 2.343 337 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 337 V C 2.079 178.268 176.094 0.158 0.000 1.051 337 V CA 1.920 64.247 62.300 0.044 0.000 1.036 337 V CB -0.690 31.111 31.823 -0.038 0.000 0.654 337 V HN 0.352 nan 8.190 nan 0.000 0.451 338 F N 1.210 121.229 119.950 0.113 0.000 2.069 338 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 338 F C 2.836 178.698 175.800 0.103 0.000 1.113 338 F CA 1.516 59.566 58.000 0.083 0.000 1.214 338 F CB -0.596 38.386 39.000 -0.031 0.000 0.978 338 F HN 0.326 nan 8.300 nan 0.000 0.474 339 S N 0.365 116.225 115.700 0.267 0.000 2.383 339 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 339 S C 1.761 176.461 174.600 0.167 0.000 1.026 339 S CA 0.817 59.126 58.200 0.182 0.000 0.981 339 S CB -0.564 62.708 63.200 0.119 0.000 0.818 339 S HN 0.246 nan 8.310 nan 0.000 0.472 340 R N 1.580 122.172 120.500 0.154 0.000 2.237 340 R HA 0.159 4.499 4.340 -0.001 0.000 0.219 340 R C 1.388 177.758 176.300 0.117 0.000 1.080 340 R CA 0.853 57.026 56.100 0.123 0.000 0.995 340 R CB -0.607 29.760 30.300 0.111 0.000 0.875 340 R HN 0.733 nan 8.270 nan 0.000 0.462 341 M N 0.000 119.693 119.600 0.155 0.000 2.572 341 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 341 M CA 0.000 55.361 55.300 0.101 0.000 0.988 341 M CB 0.000 32.687 32.600 0.144 0.000 1.302 341 M HN 0.000 nan 8.290 nan 0.000 0.411