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 3eti_1_E DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.289 176.300 -0.019 0.000 2.045 34 D CA 0.000 54.011 54.000 0.018 0.000 0.868 34 D CB 0.000 40.827 40.800 0.044 0.000 0.688 35 L N 1.649 122.826 121.223 -0.078 0.000 2.044 35 L HA 0.215 4.555 4.340 0.000 0.000 0.205 35 L C 0.201 176.985 176.870 -0.143 0.000 1.075 35 L CA 1.729 56.454 54.840 -0.191 0.000 0.747 35 L CB 0.103 41.863 42.059 -0.498 0.000 0.903 35 L HN 0.441 nan 8.230 nan 0.000 0.435 36 I N 1.510 122.029 120.570 -0.086 0.000 2.339 36 I HA 0.282 4.452 4.170 0.000 0.000 0.290 36 I C -0.440 175.798 176.117 0.201 0.000 0.994 36 I CA -0.409 60.916 61.300 0.042 0.000 1.191 36 I CB 0.866 38.889 38.000 0.039 0.000 1.343 36 I HN 0.024 nan 8.210 nan 0.000 0.458 37 L N 7.669 129.012 121.223 0.201 0.000 2.342 37 L HA 0.555 4.895 4.340 0.000 0.000 0.271 37 L C -2.174 174.707 176.870 0.019 0.000 1.008 37 L CA -1.809 53.122 54.840 0.151 0.000 0.818 37 L CB 2.205 44.298 42.059 0.056 0.000 1.296 37 L HN 0.349 nan 8.230 nan 0.000 0.427 38 P HA 0.056 nan 4.420 nan 0.000 0.275 38 P C 0.145 177.272 177.300 -0.290 0.000 1.228 38 P CA -0.215 62.375 63.100 -0.850 0.000 0.786 38 P CB 0.484 31.595 31.700 -0.982 0.000 0.927 39 F N 0.204 120.088 119.950 -0.110 0.000 2.664 39 F HA 0.327 4.854 4.527 0.000 0.000 0.296 39 F C 0.240 176.094 175.800 0.090 0.000 1.125 39 F CA -0.185 57.825 58.000 0.017 0.000 1.444 39 F CB -0.246 38.793 39.000 0.065 0.000 1.114 39 F HN 0.173 nan 8.300 nan 0.000 0.576 40 Y N 0.904 120.951 120.300 -0.422 0.000 2.609 40 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 40 Y C -1.520 174.283 175.900 -0.160 0.000 1.129 40 Y CA -1.923 56.042 58.100 -0.225 0.000 1.040 40 Y CB 1.559 39.901 38.460 -0.197 0.000 1.310 40 Y HN -0.213 nan 8.280 nan 0.000 0.460 41 K N 3.180 123.157 120.400 -0.704 0.000 2.507 41 K HA 0.793 5.113 4.320 0.000 0.000 0.251 41 K C -1.755 174.539 176.600 -0.510 0.000 0.943 41 K CA -1.009 55.047 56.287 -0.386 0.000 0.794 41 K CB 2.093 34.379 32.500 -0.357 0.000 1.188 41 K HN 0.633 nan 8.250 nan 0.000 0.428 42 A N 2.514 125.284 122.820 -0.083 0.000 2.360 42 A HA 0.682 5.002 4.320 0.000 0.000 0.309 42 A C 0.576 178.152 177.584 -0.012 0.000 1.311 42 A CA 0.200 52.200 52.037 -0.061 0.000 0.805 42 A CB 0.369 19.392 19.000 0.039 0.000 1.144 42 A HN 0.916 nan 8.150 nan 0.000 0.486 43 G N 2.528 111.294 108.800 -0.056 0.000 2.591 43 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 43 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 43 G C 0.736 175.602 174.900 -0.057 0.000 1.195 43 G CA 0.788 45.865 45.100 -0.037 0.000 0.989 43 G HN 0.822 nan 8.290 nan 0.000 0.551 44 K N 0.063 120.437 120.400 -0.042 0.000 2.458 44 K HA 0.392 4.712 4.320 0.000 0.000 0.194 44 K C 0.296 176.844 176.600 -0.087 0.000 1.024 44 K CA 0.180 56.433 56.287 -0.056 0.000 1.108 44 K CB 0.619 33.097 32.500 -0.037 0.000 0.846 44 K HN 0.273 nan 8.250 nan 0.000 0.518 45 V N 1.726 121.575 119.914 -0.109 0.000 2.364 45 V HA 0.140 4.260 4.120 0.000 0.000 0.272 45 V C -0.038 175.849 176.094 -0.345 0.000 1.036 45 V CA -0.598 61.556 62.300 -0.243 0.000 0.880 45 V CB 1.269 32.950 31.823 -0.238 0.000 0.991 45 V HN 0.056 nan 8.190 nan 0.000 0.460 46 S N 4.865 120.336 115.700 -0.381 0.000 2.525 46 S HA 0.766 5.237 4.470 0.000 0.000 0.290 46 S C -0.707 173.517 174.600 -0.627 0.000 1.152 46 S CA -0.324 57.646 58.200 -0.382 0.000 1.072 46 S CB 0.996 64.080 63.200 -0.193 0.000 1.027 46 S HN 0.461 nan 8.310 nan 0.000 0.500 47 F N 1.826 121.474 119.950 -0.503 0.000 2.482 47 F HA 0.575 5.102 4.527 0.000 0.000 0.331 47 F C -0.429 174.848 175.800 -0.871 0.000 1.115 47 F CA -0.705 56.940 58.000 -0.592 0.000 0.955 47 F CB 1.052 39.562 39.000 -0.817 0.000 1.136 47 F HN 0.482 nan 8.300 nan 0.000 0.452 48 Y N 0.817 121.123 120.300 0.010 0.000 2.545 48 Y HA 0.476 5.026 4.550 0.000 0.000 0.348 48 Y C -0.558 175.641 175.900 0.498 0.000 1.002 48 Y CA -1.049 57.184 58.100 0.223 0.000 1.039 48 Y CB 2.248 40.809 38.460 0.169 0.000 1.271 48 Y HN 0.462 nan 8.280 nan 0.000 0.467 49 Q N 1.299 121.494 119.800 0.659 0.000 2.340 49 Q HA 0.750 5.090 4.340 0.000 0.000 0.268 49 Q C -0.894 175.327 176.000 0.369 0.000 1.031 49 Q CA -0.623 55.475 55.803 0.491 0.000 0.804 49 Q CB 2.183 31.123 28.738 0.338 0.000 1.286 49 Q HN 0.980 nan 8.270 nan 0.000 0.448 50 G N 2.370 111.380 108.800 0.351 0.000 2.316 50 G HA2 0.127 4.087 3.960 0.000 0.000 0.296 50 G HA3 0.127 4.087 3.960 0.000 0.000 0.296 50 G C -1.720 173.295 174.900 0.192 0.000 1.399 50 G CA -0.890 44.340 45.100 0.217 0.000 0.833 50 G HN 0.586 nan 8.290 nan 0.000 0.565 51 D N -0.284 120.141 120.400 0.041 0.000 2.399 51 D HA 0.248 4.888 4.640 0.000 0.000 0.241 51 D C 1.553 177.796 176.300 -0.094 0.000 1.133 51 D CA -0.514 53.428 54.000 -0.096 0.000 0.890 51 D CB 1.745 42.490 40.800 -0.092 0.000 1.201 51 D HN 0.232 nan 8.370 nan 0.000 0.432 52 L N 2.435 123.566 121.223 -0.154 0.000 2.017 52 L HA -0.169 4.171 4.340 0.000 0.000 0.208 52 L C 1.705 178.365 176.870 -0.350 0.000 1.073 52 L CA 1.817 56.488 54.840 -0.282 0.000 0.745 52 L CB -0.603 41.328 42.059 -0.213 0.000 0.894 52 L HN 0.472 nan 8.230 nan 0.000 0.432 53 D N -1.306 118.946 120.400 -0.247 0.000 2.144 53 D HA -0.160 4.480 4.640 0.000 0.000 0.200 53 D C 2.008 178.233 176.300 -0.126 0.000 0.978 53 D CA 1.567 55.423 54.000 -0.240 0.000 0.833 53 D CB -0.933 39.912 40.800 0.075 0.000 0.961 53 D HN 0.280 nan 8.370 nan 0.000 0.470 54 V N 1.063 120.956 119.914 -0.035 0.000 2.295 54 V HA -0.209 3.911 4.120 0.000 0.000 0.246 54 V C 2.859 179.015 176.094 0.103 0.000 1.049 54 V CA 1.256 63.621 62.300 0.108 0.000 1.024 54 V CB -0.604 31.304 31.823 0.142 0.000 0.648 54 V HN 0.205 nan 8.190 nan 0.000 0.447 55 L N -0.715 120.475 121.223 -0.056 0.000 2.083 55 L HA -0.178 4.162 4.340 0.000 0.000 0.209 55 L C 2.372 179.122 176.870 -0.200 0.000 1.083 55 L CA 1.656 56.413 54.840 -0.138 0.000 0.752 55 L CB -0.527 41.372 42.059 -0.267 0.000 0.899 55 L HN 0.280 nan 8.230 nan 0.000 0.433 56 I N -0.040 120.348 120.570 -0.303 0.000 2.252 56 I HA -0.287 3.883 4.170 0.000 0.000 0.245 56 I C 2.308 178.309 176.117 -0.193 0.000 1.102 56 I CA 1.441 62.547 61.300 -0.322 0.000 1.385 56 I CB -0.361 37.270 38.000 -0.616 0.000 1.064 56 I HN 0.322 nan 8.210 nan 0.000 0.414 57 N N 0.816 119.403 118.700 -0.188 0.000 2.120 57 N HA -0.193 4.547 4.740 0.000 0.000 0.188 57 N C 1.641 176.921 175.510 -0.382 0.000 1.024 57 N CA 1.861 54.744 53.050 -0.279 0.000 0.852 57 N CB -0.087 38.141 38.487 -0.432 0.000 1.003 57 N HN 0.171 nan 8.380 nan 0.000 0.424 58 F N -0.350 119.559 119.950 -0.069 0.000 2.446 58 F HA 0.282 4.809 4.527 0.000 0.000 0.292 58 F C 1.675 177.419 175.800 -0.092 0.000 1.096 58 F CA 0.237 58.199 58.000 -0.063 0.000 1.438 58 F CB -0.072 38.899 39.000 -0.050 0.000 1.107 58 F HN -0.016 nan 8.300 nan 0.000 0.546 59 L N -0.355 120.866 121.223 -0.002 0.000 2.418 59 L HA 0.019 4.359 4.340 0.000 0.000 0.218 59 L C 0.143 176.970 176.870 -0.071 0.000 1.125 59 L CA 0.476 55.259 54.840 -0.094 0.000 0.835 59 L CB -0.731 41.171 42.059 -0.263 0.000 0.953 59 L HN 0.134 nan 8.230 nan 0.000 0.454 60 E N -0.506 119.652 120.200 -0.070 0.000 2.271 60 E HA -0.162 4.188 4.350 0.000 0.000 0.223 60 E C -2.124 174.456 176.600 -0.033 0.000 1.223 60 E CA -0.319 56.055 56.400 -0.044 0.000 0.704 60 E CB -1.328 28.359 29.700 -0.023 0.000 1.194 60 E HN 0.378 nan 8.360 nan 0.000 0.375 61 P HA 0.022 nan 4.420 nan 0.000 0.272 61 P C 0.066 177.367 177.300 0.001 0.000 1.230 61 P CA -0.027 63.051 63.100 -0.036 0.000 0.788 61 P CB 0.776 32.438 31.700 -0.063 0.000 0.949 62 D N -0.382 120.025 120.400 0.011 0.000 2.301 62 D HA 0.071 4.711 4.640 0.000 0.000 0.206 62 D C 0.166 176.469 176.300 0.004 0.000 0.979 62 D CA 0.956 54.969 54.000 0.023 0.000 0.874 62 D CB 0.506 41.316 40.800 0.016 0.000 0.968 62 D HN 0.084 nan 8.370 nan 0.000 0.510 63 V N 1.983 121.894 119.914 -0.004 0.000 2.577 63 V HA 0.279 4.399 4.120 0.000 0.000 0.303 63 V C -0.858 175.228 176.094 -0.012 0.000 1.042 63 V CA -0.885 61.410 62.300 -0.008 0.000 0.872 63 V CB 2.619 34.437 31.823 -0.008 0.000 0.998 63 V HN -0.073 nan 8.190 nan 0.000 0.423 64 L N 6.465 127.676 121.223 -0.020 0.000 2.305 64 L HA 0.672 5.012 4.340 0.000 0.000 0.284 64 L C -0.338 176.523 176.870 -0.014 0.000 1.013 64 L CA -0.057 54.772 54.840 -0.019 0.000 0.819 64 L CB 1.809 43.832 42.059 -0.059 0.000 1.227 64 L HN 0.444 nan 8.230 nan 0.000 0.417 65 V N 4.892 124.823 119.914 0.027 0.000 2.530 65 V HA 0.320 4.440 4.120 0.000 0.000 0.282 65 V C 0.148 176.238 176.094 -0.006 0.000 1.048 65 V CA -0.488 61.808 62.300 -0.006 0.000 0.997 65 V CB 1.119 32.941 31.823 -0.002 0.000 0.987 65 V HN 0.858 nan 8.190 nan 0.000 0.477 66 N N 3.611 122.269 118.700 -0.072 0.000 2.430 66 N HA 0.480 5.220 4.740 0.000 0.000 0.292 66 N C -0.108 175.354 175.510 -0.081 0.000 1.051 66 N CA -0.406 52.600 53.050 -0.073 0.000 0.917 66 N CB 1.725 40.127 38.487 -0.141 0.000 1.164 66 N HN 0.782 nan 8.380 nan 0.000 0.484 67 A N 2.690 125.465 122.820 -0.075 0.000 2.915 67 A HA 0.584 4.904 4.320 0.000 0.000 0.292 67 A C 0.342 177.863 177.584 -0.105 0.000 1.632 67 A CA -0.469 51.490 52.037 -0.131 0.000 1.337 67 A CB -1.169 17.720 19.000 -0.185 0.000 1.111 67 A HN 0.773 nan 8.150 nan 0.000 0.569 68 A N 2.679 125.469 122.820 -0.049 0.000 2.286 68 A HA 0.577 4.897 4.320 0.000 0.000 0.286 68 A C 0.408 178.039 177.584 0.077 0.000 1.097 68 A CA -0.468 51.587 52.037 0.030 0.000 0.821 68 A CB 0.188 19.203 19.000 0.026 0.000 1.076 68 A HN 0.932 nan 8.150 nan 0.000 0.490 69 N N -0.187 118.576 118.700 0.105 0.000 2.482 69 N HA 0.463 5.203 4.740 0.000 0.000 0.279 69 N C 0.988 176.553 175.510 0.092 0.000 1.182 69 N CA -0.074 53.094 53.050 0.197 0.000 0.969 69 N CB 0.757 39.370 38.487 0.209 0.000 1.201 69 N HN 0.451 nan 8.380 nan 0.000 0.523 70 G N -0.575 108.275 108.800 0.083 0.000 2.450 70 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 70 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 70 G C 0.590 175.517 174.900 0.046 0.000 1.130 70 G CA 0.619 45.748 45.100 0.049 0.000 0.760 70 G HN 0.679 nan 8.290 nan 0.000 0.557 71 D N 0.286 120.704 120.400 0.030 0.000 2.363 71 D HA 0.064 4.704 4.640 0.000 0.000 0.226 71 D C 1.560 177.849 176.300 -0.017 0.000 1.020 71 D CA 0.025 54.036 54.000 0.019 0.000 0.892 71 D CB -0.008 40.797 40.800 0.009 0.000 0.900 71 D HN 0.301 nan 8.370 nan 0.000 0.531 72 L N -0.091 121.093 121.223 -0.065 0.000 3.843 72 L HA -0.292 4.048 4.340 0.000 0.000 0.411 72 L C 0.060 176.610 176.870 -0.534 0.000 1.205 72 L CA 0.442 55.132 54.840 -0.250 0.000 0.945 72 L CB -1.457 40.565 42.059 -0.063 0.000 1.929 72 L HN 0.023 nan 8.230 nan 0.000 0.934 73 R N 0.593 120.911 120.500 -0.303 0.000 2.216 73 R HA 0.220 4.560 4.340 0.000 0.000 0.332 73 R C 0.314 176.465 176.300 -0.249 0.000 1.056 73 R CA -0.596 55.348 56.100 -0.259 0.000 0.901 73 R CB 0.396 30.647 30.300 -0.082 0.000 1.039 73 R HN 0.114 nan 8.270 nan 0.000 0.456 74 H N 3.345 122.440 119.070 0.042 0.000 2.923 74 H HA 0.088 4.645 4.556 0.000 0.000 0.251 74 H C 0.341 175.688 175.328 0.031 0.000 1.741 74 H CA -0.148 55.919 56.048 0.031 0.000 1.387 74 H CB -0.364 29.420 29.762 0.036 0.000 1.740 74 H HN 0.293 nan 8.280 nan 0.000 0.544 75 V N -0.834 119.139 119.914 0.098 0.000 2.881 75 V HA 0.971 5.091 4.120 0.000 0.000 0.316 75 V C 0.672 176.799 176.094 0.056 0.000 1.070 75 V CA -0.179 62.163 62.300 0.070 0.000 0.976 75 V CB 1.748 33.599 31.823 0.047 0.000 1.038 75 V HN 0.799 nan 8.190 nan 0.000 0.446 76 G N 1.418 110.250 108.800 0.053 0.000 2.612 76 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 76 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 76 G C 0.501 175.452 174.900 0.085 0.000 1.274 76 G CA -0.148 44.980 45.100 0.047 0.000 0.849 76 G HN 1.834 nan 8.290 nan 0.000 0.595 77 G N -1.230 107.644 108.800 0.122 0.000 2.471 77 G HA2 0.210 4.170 3.960 0.000 0.000 0.219 77 G HA3 0.210 4.170 3.960 0.000 0.000 0.219 77 G C 1.639 176.732 174.900 0.323 0.000 1.125 77 G CA 2.378 47.615 45.100 0.229 0.000 0.775 77 G HN 1.223 nan 8.290 nan 0.000 0.548 78 V N 0.763 120.807 119.914 0.217 0.000 2.403 78 V HA 0.146 4.266 4.120 0.000 0.000 0.239 78 V C 3.155 179.323 176.094 0.123 0.000 1.041 78 V CA 1.504 63.934 62.300 0.217 0.000 1.051 78 V CB -0.524 31.375 31.823 0.127 0.000 0.704 78 V HN 0.371 nan 8.190 nan 0.000 0.472 79 A N 1.055 123.922 122.820 0.078 0.000 1.902 79 A HA -0.248 4.072 4.320 0.000 0.000 0.217 79 A C 2.372 180.004 177.584 0.080 0.000 1.181 79 A CA 2.149 54.227 52.037 0.068 0.000 0.623 79 A CB -0.615 18.477 19.000 0.154 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 R N -0.183 120.377 120.500 0.099 0.000 2.092 80 R HA -0.003 4.338 4.340 0.000 0.000 0.231 80 R C 2.094 178.440 176.300 0.077 0.000 1.119 80 R CA 1.549 57.705 56.100 0.093 0.000 0.970 80 R CB -0.501 29.848 30.300 0.081 0.000 0.864 80 R HN 0.344 nan 8.270 nan 0.000 0.440 81 A N 1.542 124.408 122.820 0.077 0.000 1.929 81 A HA 0.004 4.324 4.320 0.000 0.000 0.216 81 A C 2.235 179.862 177.584 0.071 0.000 1.176 81 A CA 1.034 53.111 52.037 0.066 0.000 0.628 81 A CB -0.329 18.705 19.000 0.055 0.000 0.816 81 A HN 0.337 nan 8.150 nan 0.000 0.444 82 I N -0.352 120.243 120.570 0.040 0.000 2.202 82 I HA -0.220 3.950 4.170 0.000 0.000 0.242 82 I C 2.298 178.456 176.117 0.069 0.000 1.091 82 I CA 1.676 62.992 61.300 0.028 0.000 1.368 82 I CB -0.435 37.541 38.000 -0.040 0.000 1.058 82 I HN 0.273 nan 8.210 nan 0.000 0.410 83 D N 0.971 121.385 120.400 0.024 0.000 2.104 83 D HA -0.158 4.482 4.640 0.000 0.000 0.194 83 D C 2.211 178.556 176.300 0.075 0.000 0.994 83 D CA 1.304 55.325 54.000 0.034 0.000 0.830 83 D CB -0.047 40.789 40.800 0.059 0.000 0.959 83 D HN 0.061 nan 8.370 nan 0.000 0.452 84 V N 0.242 120.208 119.914 0.086 0.000 2.407 84 V HA -0.203 3.917 4.120 0.000 0.000 0.248 84 V C 2.240 178.391 176.094 0.095 0.000 1.055 84 V CA 1.438 63.784 62.300 0.077 0.000 1.049 84 V CB -0.637 31.229 31.823 0.072 0.000 0.662 84 V HN 0.200 nan 8.190 nan 0.000 0.455 85 F N 1.890 121.827 119.950 -0.022 0.000 2.234 85 F HA -0.158 4.369 4.527 0.000 0.000 0.299 85 F C 2.421 178.205 175.800 -0.027 0.000 1.087 85 F CA 1.794 59.775 58.000 -0.032 0.000 1.340 85 F CB -0.312 38.662 39.000 -0.044 0.000 1.031 85 F HN 0.298 nan 8.300 nan 0.000 0.500 86 T N -2.583 112.035 114.554 0.107 0.000 3.169 86 T HA 0.297 4.648 4.350 0.000 0.000 0.250 86 T C 1.472 176.162 174.700 -0.018 0.000 1.111 86 T CA 0.358 62.474 62.100 0.027 0.000 1.010 86 T CB -0.612 68.304 68.868 0.080 0.000 0.984 86 T HN 0.588 nan 8.240 nan 0.000 0.537 87 G N 0.735 109.518 108.800 -0.029 0.000 2.221 87 G HA2 0.092 4.052 3.960 0.000 0.000 0.265 87 G HA3 0.092 4.052 3.960 0.000 0.000 0.265 87 G C 1.060 175.964 174.900 0.007 0.000 1.041 87 G CA 0.303 45.387 45.100 -0.027 0.000 0.807 87 G HN 1.783 nan 8.290 nan 0.000 0.502 88 G N -1.112 107.706 108.800 0.031 0.000 2.179 88 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 88 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 88 G C 1.158 176.092 174.900 0.058 0.000 0.977 88 G CA 1.334 46.464 45.100 0.050 0.000 0.641 88 G HN 0.943 nan 8.290 nan 0.000 0.533 89 K N -0.611 119.817 120.400 0.047 0.000 2.148 89 K HA 0.131 4.451 4.320 0.000 0.000 0.204 89 K C 2.447 179.100 176.600 0.088 0.000 1.050 89 K CA 1.310 57.629 56.287 0.054 0.000 0.942 89 K CB -0.162 32.362 32.500 0.039 0.000 0.724 89 K HN 0.368 nan 8.250 nan 0.000 0.446 90 L N 1.307 122.583 121.223 0.087 0.000 1.989 90 L HA -0.220 4.120 4.340 0.000 0.000 0.211 90 L C 2.003 178.999 176.870 0.211 0.000 1.071 90 L CA 2.001 56.907 54.840 0.110 0.000 0.749 90 L CB -0.908 41.106 42.059 -0.075 0.000 0.890 90 L HN 0.090 nan 8.230 nan 0.000 0.431 91 T N -0.248 114.434 114.554 0.213 0.000 2.746 91 T HA -0.182 4.168 4.350 0.000 0.000 0.267 91 T C 1.877 176.688 174.700 0.184 0.000 1.039 91 T CA 1.602 63.868 62.100 0.277 0.000 1.142 91 T CB -0.146 68.856 68.868 0.222 0.000 0.866 91 T HN 0.351 nan 8.240 nan 0.000 0.444 92 K N 0.766 121.239 120.400 0.121 0.000 2.020 92 K HA -0.107 4.213 4.320 0.000 0.000 0.212 92 K C 2.516 179.154 176.600 0.064 0.000 1.050 92 K CA 1.088 57.422 56.287 0.077 0.000 0.929 92 K CB -0.163 32.365 32.500 0.047 0.000 0.714 92 K HN 0.202 nan 8.250 nan 0.000 0.443 93 R N 0.595 121.130 120.500 0.059 0.000 2.120 93 R HA -0.025 4.315 4.340 0.000 0.000 0.234 93 R C 2.357 178.634 176.300 -0.037 0.000 1.123 93 R CA 0.970 57.026 56.100 -0.074 0.000 0.975 93 R CB -0.570 29.625 30.300 -0.176 0.000 0.866 93 R HN 0.150 nan 8.270 nan 0.000 0.446 94 S N 1.212 117.069 115.700 0.262 0.000 2.368 94 S HA -0.071 4.399 4.470 0.000 0.000 0.224 94 S C 1.813 176.572 174.600 0.265 0.000 1.029 94 S CA 1.148 59.605 58.200 0.429 0.000 0.988 94 S CB 0.003 63.496 63.200 0.489 0.000 0.838 94 S HN 0.320 nan 8.310 nan 0.000 0.462 95 K N 1.200 121.698 120.400 0.163 0.000 2.026 95 K HA -0.094 4.226 4.320 0.000 0.000 0.208 95 K C 2.204 178.847 176.600 0.071 0.000 1.048 95 K CA 1.293 57.642 56.287 0.104 0.000 0.929 95 K CB -0.146 32.397 32.500 0.071 0.000 0.713 95 K HN 0.387 nan 8.250 nan 0.000 0.439 96 E N -0.043 120.182 120.200 0.041 0.000 2.049 96 E HA -0.273 4.077 4.350 0.000 0.000 0.198 96 E C 1.931 178.532 176.600 0.002 0.000 1.007 96 E CA 1.713 58.111 56.400 -0.002 0.000 0.809 96 E CB -0.293 29.380 29.700 -0.045 0.000 0.749 96 E HN 0.329 nan 8.360 nan 0.000 0.450 97 Y N 1.311 121.549 120.300 -0.104 0.000 2.114 97 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 97 Y C 1.911 177.819 175.900 0.013 0.000 1.165 97 Y CA 1.546 59.604 58.100 -0.070 0.000 1.148 97 Y CB -0.195 38.264 38.460 -0.002 0.000 0.972 97 Y HN -0.033 nan 8.280 nan 0.000 0.504 98 L N 0.090 121.348 121.223 0.059 0.000 2.478 98 L HA -0.117 4.223 4.340 0.000 0.000 0.223 98 L C 2.081 178.902 176.870 -0.081 0.000 1.140 98 L CA 0.842 55.669 54.840 -0.022 0.000 0.842 98 L CB -0.369 41.758 42.059 0.114 0.000 0.953 98 L HN 0.164 nan 8.230 nan 0.000 0.452 99 K N -0.126 120.230 120.400 -0.072 0.000 2.283 99 K HA -0.065 4.255 4.320 0.000 0.000 0.202 99 K C 1.433 177.972 176.600 -0.100 0.000 1.048 99 K CA 1.431 57.677 56.287 -0.067 0.000 0.948 99 K CB 0.054 32.526 32.500 -0.046 0.000 0.742 99 K HN 0.343 nan 8.250 nan 0.000 0.458 100 S N -1.378 114.221 115.700 -0.169 0.000 3.053 100 S HA 0.235 4.705 4.470 0.000 0.000 0.255 100 S C -0.302 174.156 174.600 -0.237 0.000 0.976 100 S CA -0.830 57.274 58.200 -0.161 0.000 1.159 100 S CB 0.701 63.826 63.200 -0.125 0.000 1.110 100 S HN -0.061 nan 8.310 nan 0.000 0.633 101 S N 1.073 116.554 115.700 -0.364 0.000 2.556 101 S HA 0.482 4.952 4.470 0.000 0.000 0.271 101 S C -1.049 173.348 174.600 -0.339 0.000 1.135 101 S CA -0.947 56.954 58.200 -0.498 0.000 0.858 101 S CB 1.749 64.203 63.200 -1.244 0.000 1.114 101 S HN 0.384 nan 8.310 nan 0.000 0.468 102 K N 1.947 122.263 120.400 -0.140 0.000 2.453 102 K HA 0.300 4.620 4.320 0.000 0.000 0.280 102 K C 0.489 177.177 176.600 0.147 0.000 1.045 102 K CA -0.123 56.173 56.287 0.014 0.000 1.059 102 K CB 0.094 32.631 32.500 0.062 0.000 0.901 102 K HN 0.787 nan 8.250 nan 0.000 0.475 103 A N 5.080 127.971 122.820 0.118 0.000 2.622 103 A HA -0.079 4.241 4.320 0.000 0.000 0.235 103 A C 0.122 177.797 177.584 0.152 0.000 1.013 103 A CA 0.497 52.624 52.037 0.151 0.000 0.765 103 A CB -0.300 18.747 19.000 0.079 0.000 0.921 103 A HN 0.767 nan 8.150 nan 0.000 0.506 104 I N 2.262 122.921 120.570 0.148 0.000 2.312 104 I HA 0.396 4.567 4.170 0.000 0.000 0.291 104 I C 0.877 177.024 176.117 0.050 0.000 1.031 104 I CA -0.000 61.356 61.300 0.095 0.000 1.293 104 I CB 1.072 39.099 38.000 0.046 0.000 1.403 104 I HN 0.725 nan 8.210 nan 0.000 0.484 105 A N 8.472 131.313 122.820 0.036 0.000 2.340 105 A HA 0.593 4.913 4.320 0.000 0.000 0.268 105 A C -2.403 175.180 177.584 -0.003 0.000 1.100 105 A CA -1.536 50.508 52.037 0.012 0.000 0.803 105 A CB -0.107 18.898 19.000 0.009 0.000 1.043 105 A HN 0.418 nan 8.150 nan 0.000 0.488 106 P HA 0.221 nan 4.420 nan 0.000 0.264 106 P C 0.965 178.249 177.300 -0.027 0.000 1.183 106 P CA 2.054 65.136 63.100 -0.030 0.000 0.763 106 P CB 0.548 32.207 31.700 -0.068 0.000 0.807 107 G N 1.379 110.160 108.800 -0.031 0.000 2.179 107 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 107 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 107 G C 0.064 174.945 174.900 -0.031 0.000 0.990 107 G CA -0.477 44.603 45.100 -0.032 0.000 0.646 107 G HN 0.582 nan 8.290 nan 0.000 0.517 108 N N 0.064 118.746 118.700 -0.030 0.000 2.321 108 N HA 0.763 5.503 4.740 0.000 0.000 0.290 108 N C -0.563 174.919 175.510 -0.046 0.000 1.212 108 N CA 0.237 53.272 53.050 -0.025 0.000 0.767 108 N CB 2.212 40.699 38.487 0.001 0.000 1.494 108 N HN 0.832 nan 8.380 nan 0.000 0.479 109 A N 0.581 123.371 122.820 -0.050 0.000 2.486 109 A HA 0.671 4.991 4.320 0.000 0.000 0.300 109 A C -1.203 176.332 177.584 -0.081 0.000 1.048 109 A CA -0.525 51.462 52.037 -0.084 0.000 0.696 109 A CB 1.322 20.268 19.000 -0.091 0.000 1.278 109 A HN 0.308 nan 8.150 nan 0.000 0.405 110 V N 2.447 122.270 119.914 -0.152 0.000 2.531 110 V HA 0.420 4.540 4.120 0.000 0.000 0.301 110 V C -0.710 175.264 176.094 -0.200 0.000 1.034 110 V CA -0.506 61.711 62.300 -0.138 0.000 0.865 110 V CB 1.528 33.243 31.823 -0.179 0.000 0.995 110 V HN 0.856 nan 8.190 nan 0.000 0.424 111 L N 5.829 127.027 121.223 -0.041 0.000 2.281 111 L HA 0.541 4.881 4.340 0.000 0.000 0.285 111 L C -0.880 176.126 176.870 0.227 0.000 1.074 111 L CA 0.367 55.206 54.840 -0.002 0.000 0.817 111 L CB 0.308 42.384 42.059 0.028 0.000 1.168 111 L HN 0.412 nan 8.230 nan 0.000 0.434 112 F N 3.882 123.799 119.950 -0.055 0.000 2.350 112 F HA 0.364 4.891 4.527 0.000 0.000 0.365 112 F C 0.704 176.491 175.800 -0.022 0.000 1.122 112 F CA -1.062 56.918 58.000 -0.032 0.000 1.139 112 F CB 0.074 39.053 39.000 -0.036 0.000 1.220 112 F HN 0.518 nan 8.300 nan 0.000 0.499 113 E N 3.416 123.712 120.200 0.159 0.000 2.360 113 E HA 0.053 4.403 4.350 0.000 0.000 0.269 113 E C 0.084 176.716 176.600 0.053 0.000 1.022 113 E CA -0.287 56.156 56.400 0.071 0.000 0.887 113 E CB 0.324 30.044 29.700 0.033 0.000 0.990 113 E HN 0.403 nan 8.360 nan 0.000 0.426 114 N N 1.712 120.430 118.700 0.029 0.000 2.688 114 N HA -0.183 4.557 4.740 0.000 0.000 0.258 114 N C 0.680 176.219 175.510 0.050 0.000 1.016 114 N CA 0.266 53.331 53.050 0.026 0.000 0.747 114 N CB -1.056 37.431 38.487 -0.000 0.000 0.895 114 N HN 0.280 nan 8.380 nan 0.000 0.543 115 V N -0.689 119.271 119.914 0.078 0.000 2.324 115 V HA -0.167 3.953 4.120 0.000 0.000 0.250 115 V C 1.567 177.697 176.094 0.061 0.000 1.060 115 V CA 1.716 64.067 62.300 0.086 0.000 1.042 115 V CB -0.064 31.829 31.823 0.116 0.000 0.650 115 V HN 0.389 nan 8.190 nan 0.000 0.450 116 L N -0.750 120.512 121.223 0.065 0.000 2.303 116 L HA 0.495 4.835 4.340 0.000 0.000 0.266 116 L C -0.045 176.864 176.870 0.066 0.000 1.011 116 L CA -1.020 53.851 54.840 0.053 0.000 0.818 116 L CB 1.414 43.506 42.059 0.056 0.000 1.326 116 L HN -0.054 nan 8.230 nan 0.000 0.435 117 E N 0.578 120.819 120.200 0.068 0.000 2.729 117 E HA -0.116 4.234 4.350 0.000 0.000 0.246 117 E C -0.280 176.443 176.600 0.205 0.000 0.984 117 E CA 0.821 57.294 56.400 0.123 0.000 0.951 117 E CB -0.266 29.496 29.700 0.104 0.000 0.914 117 E HN 0.517 nan 8.360 nan 0.000 0.509 118 H N 0.879 119.959 119.070 0.016 0.000 2.899 118 H HA -0.224 4.332 4.556 0.000 0.000 0.282 118 H C -0.942 174.400 175.328 0.023 0.000 1.198 118 H CA 0.973 57.031 56.048 0.016 0.000 1.140 118 H CB -1.397 28.370 29.762 0.009 0.000 1.317 118 H HN 0.287 nan 8.280 nan 0.000 0.375 119 L N 0.970 122.249 121.223 0.094 0.000 2.442 119 L HA 0.479 4.820 4.340 0.000 0.000 0.261 119 L C -0.346 176.554 176.870 0.050 0.000 1.000 119 L CA -0.141 54.742 54.840 0.072 0.000 0.882 119 L CB 1.306 43.431 42.059 0.111 0.000 1.207 119 L HN 0.113 nan 8.230 nan 0.000 0.443 120 S N 2.472 118.187 115.700 0.024 0.000 2.584 120 S HA 0.697 5.167 4.470 0.000 0.000 0.273 120 S C -0.390 174.218 174.600 0.014 0.000 1.311 120 S CA -0.553 57.664 58.200 0.029 0.000 1.034 120 S CB 1.678 64.887 63.200 0.014 0.000 0.939 120 S HN 0.339 nan 8.310 nan 0.000 0.513 121 V N 3.503 123.424 119.914 0.012 0.000 2.409 121 V HA 0.384 4.504 4.120 0.000 0.000 0.291 121 V C -0.429 175.569 176.094 -0.159 0.000 1.020 121 V CA -0.642 61.616 62.300 -0.071 0.000 0.848 121 V CB 1.409 33.176 31.823 -0.094 0.000 0.990 121 V HN 0.826 nan 8.190 nan 0.000 0.430 122 M N 5.666 125.177 119.600 -0.147 0.000 2.111 122 M HA 0.416 4.896 4.480 0.000 0.000 0.351 122 M C -0.115 176.051 176.300 -0.223 0.000 1.214 122 M CA -0.366 54.834 55.300 -0.166 0.000 1.120 122 M CB 0.055 32.601 32.600 -0.089 0.000 1.443 122 M HN 0.523 nan 8.290 nan 0.000 0.429 123 N N 4.476 122.963 118.700 -0.355 0.000 2.448 123 N HA 0.305 5.045 4.740 0.000 0.000 0.250 123 N C -0.913 174.475 175.510 -0.204 0.000 1.136 123 N CA 0.005 52.864 53.050 -0.319 0.000 0.953 123 N CB 0.629 38.820 38.487 -0.494 0.000 1.251 123 N HN 0.734 nan 8.380 nan 0.000 0.502 124 A N 2.544 125.276 122.820 -0.147 0.000 2.260 124 A HA 0.403 4.723 4.320 0.000 0.000 0.308 124 A C 0.150 177.688 177.584 -0.076 0.000 1.254 124 A CA -0.582 51.380 52.037 -0.124 0.000 0.874 124 A CB 0.625 19.531 19.000 -0.157 0.000 1.153 124 A HN 0.358 nan 8.150 nan 0.000 0.527 125 V N 3.594 123.482 119.914 -0.043 0.000 2.328 125 V HA 0.552 4.672 4.120 0.000 0.000 0.278 125 V C 1.010 177.131 176.094 0.044 0.000 1.021 125 V CA -0.015 62.309 62.300 0.041 0.000 0.838 125 V CB 1.015 32.862 31.823 0.039 0.000 0.999 125 V HN 1.067 nan 8.190 nan 0.000 0.447 126 G N 6.125 115.011 108.800 0.142 0.000 2.502 126 G HA2 0.662 4.622 3.960 0.000 0.000 0.305 126 G HA3 0.662 4.622 3.960 0.000 0.000 0.305 126 G C -2.646 172.297 174.900 0.073 0.000 1.190 126 G CA -1.363 43.795 45.100 0.096 0.000 0.933 126 G HN 0.531 nan 8.290 nan 0.000 0.503 127 P HA 0.254 nan 4.420 nan 0.000 0.274 127 P C -0.557 176.643 177.300 -0.167 0.000 1.246 127 P CA -0.349 62.688 63.100 -0.105 0.000 0.795 127 P CB 1.216 32.883 31.700 -0.055 0.000 1.006 128 R N 0.287 120.620 120.500 -0.279 0.000 2.598 128 R HA 0.319 4.659 4.340 0.000 0.000 0.279 128 R C 0.446 176.691 176.300 -0.091 0.000 0.984 128 R CA -0.845 55.105 56.100 -0.250 0.000 0.999 128 R CB 0.328 30.400 30.300 -0.379 0.000 1.114 128 R HN 0.448 nan 8.270 nan 0.000 0.493 129 N N 0.275 118.958 118.700 -0.028 0.000 2.411 129 N HA 0.034 4.774 4.740 0.000 0.000 0.261 129 N C 0.788 176.282 175.510 -0.028 0.000 1.248 129 N CA 1.723 54.767 53.050 -0.009 0.000 0.885 129 N CB 0.456 38.952 38.487 0.014 0.000 1.062 129 N HN 0.750 nan 8.380 nan 0.000 0.471 130 G N 2.100 110.885 108.800 -0.025 0.000 2.232 130 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 130 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 130 G C -0.254 174.623 174.900 -0.038 0.000 0.996 130 G CA 0.041 45.124 45.100 -0.029 0.000 0.626 130 G HN 0.654 nan 8.290 nan 0.000 0.509 131 D N 1.288 121.658 120.400 -0.051 0.000 2.360 131 D HA 0.508 5.148 4.640 0.000 0.000 0.242 131 D C 1.203 177.482 176.300 -0.035 0.000 1.184 131 D CA 0.673 54.641 54.000 -0.054 0.000 0.930 131 D CB 1.176 41.930 40.800 -0.076 0.000 1.161 131 D HN 0.577 nan 8.370 nan 0.000 0.447 132 S N 0.501 116.182 115.700 -0.031 0.000 2.576 132 S HA 0.189 4.659 4.470 0.000 0.000 0.276 132 S C 0.310 174.899 174.600 -0.019 0.000 1.339 132 S CA -0.731 57.457 58.200 -0.021 0.000 1.039 132 S CB 0.615 63.804 63.200 -0.018 0.000 0.902 132 S HN 0.506 nan 8.310 nan 0.000 0.516 133 R N 0.601 121.094 120.500 -0.011 0.000 3.333 133 R HA -0.141 4.199 4.340 0.000 0.000 0.256 133 R C 0.824 177.121 176.300 -0.005 0.000 1.010 133 R CA 0.528 56.624 56.100 -0.005 0.000 0.680 133 R CB -2.608 27.689 30.300 -0.004 0.000 1.102 133 R HN 0.565 nan 8.270 nan 0.000 0.440 134 V N 0.359 120.270 119.914 -0.005 0.000 2.250 134 V HA -0.340 3.780 4.120 0.000 0.000 0.250 134 V C 2.151 178.253 176.094 0.013 0.000 1.060 134 V CA 2.534 64.834 62.300 -0.001 0.000 1.030 134 V CB -0.231 31.594 31.823 0.003 0.000 0.643 134 V HN 0.423 nan 8.190 nan 0.000 0.445 135 E N 0.449 120.662 120.200 0.020 0.000 2.107 135 E HA -0.031 4.319 4.350 0.000 0.000 0.191 135 E C 2.290 178.913 176.600 0.037 0.000 0.982 135 E CA 1.131 57.552 56.400 0.036 0.000 0.809 135 E CB -0.853 28.868 29.700 0.035 0.000 0.756 135 E HN 0.581 nan 8.360 nan 0.000 0.459 136 G N 1.150 109.964 108.800 0.024 0.000 2.421 136 G HA2 -0.310 3.651 3.960 0.000 0.000 0.216 136 G HA3 -0.310 3.651 3.960 0.000 0.000 0.216 136 G C 1.406 176.316 174.900 0.018 0.000 1.171 136 G CA 0.926 46.040 45.100 0.022 0.000 0.775 136 G HN 0.178 nan 8.290 nan 0.000 0.543 137 K N -0.629 119.775 120.400 0.006 0.000 2.057 137 K HA 0.043 4.363 4.320 0.000 0.000 0.206 137 K C 2.335 178.924 176.600 -0.020 0.000 1.050 137 K CA 0.689 56.970 56.287 -0.009 0.000 0.935 137 K CB -0.270 32.219 32.500 -0.019 0.000 0.715 137 K HN 0.202 nan 8.250 nan 0.000 0.439 138 L N 1.113 122.334 121.223 -0.004 0.000 2.027 138 L HA -0.159 4.181 4.340 0.000 0.000 0.206 138 L C 2.065 178.953 176.870 0.030 0.000 1.074 138 L CA 1.617 56.443 54.840 -0.022 0.000 0.745 138 L CB -0.663 41.422 42.059 0.045 0.000 0.898 138 L HN 0.227 nan 8.230 nan 0.000 0.433 139 c N -0.125 118.541 118.600 0.109 0.000 2.425 139 c HA -0.128 4.442 4.570 0.000 0.000 0.277 139 c C 2.580 176.733 174.090 0.106 0.000 1.280 139 c CA 0.809 57.236 56.329 0.163 0.000 1.744 139 c CB -1.233 41.342 42.510 0.109 0.000 1.989 139 c HN 0.609 nan 8.230 nan 0.000 0.491 140 N N 0.913 119.638 118.700 0.042 0.000 2.104 140 N HA -0.109 4.631 4.740 0.000 0.000 0.190 140 N C 1.710 177.210 175.510 -0.015 0.000 1.024 140 N CA 1.183 54.243 53.050 0.017 0.000 0.853 140 N CB -0.615 37.874 38.487 0.003 0.000 1.008 140 N HN 0.344 nan 8.380 nan 0.000 0.424 141 V N 0.681 120.546 119.914 -0.083 0.000 2.287 141 V HA -0.250 3.870 4.120 0.000 0.000 0.248 141 V C 1.799 177.798 176.094 -0.159 0.000 1.053 141 V CA 1.498 63.694 62.300 -0.173 0.000 1.027 141 V CB -0.762 30.870 31.823 -0.318 0.000 0.646 141 V HN 0.234 nan 8.190 nan 0.000 0.447 142 Y N 0.468 120.762 120.300 -0.010 0.000 2.293 142 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 142 Y C 2.472 178.366 175.900 -0.009 0.000 1.137 142 Y CA 1.730 59.822 58.100 -0.014 0.000 1.202 142 Y CB -0.482 37.971 38.460 -0.011 0.000 0.990 142 Y HN 0.227 nan 8.280 nan 0.000 0.537 143 K N 0.254 120.732 120.400 0.130 0.000 2.057 143 K HA -0.143 4.178 4.320 0.000 0.000 0.206 143 K C 2.302 178.930 176.600 0.046 0.000 1.050 143 K CA 1.146 57.480 56.287 0.077 0.000 0.935 143 K CB -0.265 32.270 32.500 0.058 0.000 0.715 143 K HN 0.200 nan 8.250 nan 0.000 0.439 144 A N 1.417 124.251 122.820 0.024 0.000 1.877 144 A HA -0.135 4.186 4.320 0.000 0.000 0.216 144 A C 2.101 179.691 177.584 0.009 0.000 1.186 144 A CA 1.553 53.595 52.037 0.007 0.000 0.620 144 A CB -0.633 18.358 19.000 -0.014 0.000 0.822 144 A HN 0.365 nan 8.150 nan 0.000 0.443 145 I N -0.175 120.403 120.570 0.013 0.000 2.208 145 I HA -0.320 3.850 4.170 0.000 0.000 0.245 145 I C 2.837 178.976 176.117 0.037 0.000 1.097 145 I CA 1.251 62.565 61.300 0.024 0.000 1.363 145 I CB -0.248 37.787 38.000 0.058 0.000 1.051 145 I HN 0.363 nan 8.210 nan 0.000 0.413 146 A N 0.187 123.038 122.820 0.052 0.000 2.119 146 A HA -0.131 4.190 4.320 0.000 0.000 0.217 146 A C 2.155 179.754 177.584 0.025 0.000 1.153 146 A CA 1.017 53.077 52.037 0.039 0.000 0.692 146 A CB -0.351 18.675 19.000 0.044 0.000 0.799 146 A HN 0.331 nan 8.150 nan 0.000 0.458 147 K N -0.643 119.770 120.400 0.023 0.000 2.439 147 K HA 0.011 4.331 4.320 0.000 0.000 0.197 147 K C 0.277 176.884 176.600 0.012 0.000 1.041 147 K CA 0.011 56.308 56.287 0.017 0.000 0.970 147 K CB -0.431 32.079 32.500 0.017 0.000 0.773 147 K HN 0.524 nan 8.250 nan 0.000 0.479 148 C N 2.245 121.551 119.300 0.010 0.000 2.705 148 C HA 0.071 4.531 4.460 0.000 0.000 0.382 148 C C 0.517 175.509 174.990 0.004 0.000 1.322 148 C CA -0.776 58.245 59.018 0.005 0.000 2.290 148 C CB 0.071 27.812 27.740 0.001 0.000 2.650 148 C HN 0.364 nan 8.230 nan 0.000 0.695 149 D N 0.017 120.417 120.400 -0.001 0.000 2.193 149 D HA 0.566 5.206 4.640 0.000 0.000 0.249 149 D C 0.537 176.835 176.300 -0.003 0.000 1.034 149 D CA 1.054 55.053 54.000 -0.002 0.000 0.902 149 D CB 1.353 42.150 40.800 -0.006 0.000 1.182 149 D HN 1.048 nan 8.370 nan 0.000 0.436 150 G N 1.134 109.935 108.800 0.002 0.000 2.632 150 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 150 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 150 G C -0.343 174.560 174.900 0.004 0.000 1.341 150 G CA -0.537 44.567 45.100 0.006 0.000 0.880 150 G HN 0.610 nan 8.290 nan 0.000 0.566 151 K N 0.094 120.497 120.400 0.006 0.000 2.258 151 K HA 0.582 4.902 4.320 0.000 0.000 0.284 151 K C 0.128 176.725 176.600 -0.005 0.000 1.051 151 K CA -0.441 55.846 56.287 -0.000 0.000 0.923 151 K CB 0.124 32.623 32.500 -0.002 0.000 1.046 151 K HN 0.423 nan 8.250 nan 0.000 0.474 152 I N 5.157 125.724 120.570 -0.005 0.000 2.441 152 I HA 0.295 4.465 4.170 0.000 0.000 0.295 152 I C -0.915 175.206 176.117 0.008 0.000 0.994 152 I CA -1.223 60.078 61.300 0.001 0.000 1.144 152 I CB 1.572 39.575 38.000 0.006 0.000 1.314 152 I HN 0.467 nan 8.210 nan 0.000 0.445 153 L N 5.872 127.112 121.223 0.027 0.000 2.376 153 L HA 0.648 4.988 4.340 0.000 0.000 0.275 153 L C -0.638 176.350 176.870 0.197 0.000 0.987 153 L CA 0.234 55.124 54.840 0.085 0.000 0.828 153 L CB 1.874 43.933 42.059 -0.000 0.000 1.249 153 L HN 0.635 nan 8.230 nan 0.000 0.409 154 T N 6.274 120.968 114.554 0.234 0.000 2.916 154 T HA 0.732 5.082 4.350 0.000 0.000 0.305 154 T C -2.982 171.533 174.700 -0.308 0.000 1.119 154 T CA -1.426 60.727 62.100 0.088 0.000 1.008 154 T CB 2.016 70.910 68.868 0.044 0.000 1.129 154 T HN 0.501 nan 8.240 nan 0.000 0.480 155 P HA 0.433 nan 4.420 nan 0.000 0.284 155 P C -0.699 176.408 177.300 -0.322 0.000 1.292 155 P CA -0.722 61.841 63.100 -0.894 0.000 0.800 155 P CB 0.989 32.191 31.700 -0.831 0.000 1.188 156 L N 0.808 121.885 121.223 -0.244 0.000 2.281 156 L HA 0.228 4.568 4.340 0.000 0.000 0.285 156 L C 0.738 177.582 176.870 -0.043 0.000 1.074 156 L CA -0.801 54.027 54.840 -0.020 0.000 0.817 156 L CB 0.035 42.076 42.059 -0.030 0.000 1.168 156 L HN 0.189 nan 8.230 nan 0.000 0.434 157 I N 2.725 123.305 120.570 0.016 0.000 2.634 157 I HA 0.012 4.183 4.170 0.000 0.000 0.284 157 I C 1.426 177.521 176.117 -0.037 0.000 1.124 157 I CA 0.597 61.828 61.300 -0.115 0.000 1.417 157 I CB 1.182 38.996 38.000 -0.311 0.000 1.396 157 I HN 0.816 nan 8.210 nan 0.000 0.571 158 S N 1.869 117.551 115.700 -0.031 0.000 2.929 158 S HA -0.114 4.356 4.470 0.000 0.000 0.271 158 S C 0.219 174.857 174.600 0.063 0.000 1.295 158 S CA 0.581 58.852 58.200 0.118 0.000 1.277 158 S CB -1.092 62.207 63.200 0.164 0.000 1.557 158 S HN 0.428 nan 8.310 nan 0.000 0.666 159 V N 1.230 121.130 119.914 -0.024 0.000 2.546 159 V HA 0.637 4.757 4.120 0.000 0.000 0.284 159 V C 1.351 177.411 176.094 -0.056 0.000 1.050 159 V CA 0.944 63.228 62.300 -0.027 0.000 0.981 159 V CB 0.749 32.543 31.823 -0.049 0.000 0.990 159 V HN 0.992 nan 8.190 nan 0.000 0.474 160 G N 4.559 113.347 108.800 -0.020 0.000 2.848 160 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 160 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 160 G C 0.589 175.494 174.900 0.008 0.000 1.374 160 G CA 0.450 45.537 45.100 -0.022 0.000 0.982 160 G HN 1.259 nan 8.290 nan 0.000 0.563 161 I N -1.614 118.942 120.570 -0.023 0.000 2.567 161 I HA 0.239 4.409 4.170 0.000 0.000 0.257 161 I C 2.178 178.436 176.117 0.235 0.000 1.184 161 I CA 1.982 63.316 61.300 0.057 0.000 1.451 161 I CB -0.360 37.661 38.000 0.034 0.000 1.089 161 I HN 0.202 nan 8.210 nan 0.000 0.441 162 F N 1.857 121.801 119.950 -0.010 0.000 2.811 162 F HA 0.214 4.741 4.527 0.000 0.000 0.301 162 F C 1.329 177.122 175.800 -0.012 0.000 1.151 162 F CA -0.391 57.601 58.000 -0.014 0.000 1.412 162 F CB -0.987 38.000 39.000 -0.023 0.000 1.113 162 F HN 0.195 nan 8.300 nan 0.000 0.579 163 K N -0.937 119.564 120.400 0.167 0.000 3.349 163 K HA -0.181 4.139 4.320 0.000 0.000 0.310 163 K C 0.003 176.643 176.600 0.066 0.000 1.267 163 K CA 0.280 56.619 56.287 0.086 0.000 0.920 163 K CB -2.027 30.513 32.500 0.067 0.000 1.240 163 K HN 0.011 nan 8.250 nan 0.000 0.453 164 V N 2.024 121.988 119.914 0.082 0.000 2.637 164 V HA 0.012 4.132 4.120 0.000 0.000 0.296 164 V C 1.038 177.152 176.094 0.034 0.000 1.046 164 V CA -0.021 62.312 62.300 0.054 0.000 1.066 164 V CB 1.137 32.999 31.823 0.065 0.000 0.968 164 V HN 0.110 nan 8.190 nan 0.000 0.483 165 K N 3.272 123.686 120.400 0.022 0.000 2.448 165 K HA 0.060 4.381 4.320 0.000 0.000 0.278 165 K C 1.151 177.748 176.600 -0.005 0.000 1.009 165 K CA -0.079 56.213 56.287 0.009 0.000 0.995 165 K CB 0.551 33.057 32.500 0.009 0.000 0.917 165 K HN 0.614 nan 8.250 nan 0.000 0.481 166 L N 4.235 125.445 121.223 -0.022 0.000 2.013 166 L HA -0.296 4.044 4.340 0.000 0.000 0.212 166 L C 2.169 178.981 176.870 -0.097 0.000 1.073 166 L CA 1.859 56.667 54.840 -0.053 0.000 0.753 166 L CB -0.211 41.812 42.059 -0.061 0.000 0.890 166 L HN 0.758 nan 8.230 nan 0.000 0.432 167 E N -0.989 119.166 120.200 -0.075 0.000 2.130 167 E HA -0.236 4.114 4.350 0.000 0.000 0.196 167 E C 2.010 178.573 176.600 -0.062 0.000 0.998 167 E CA 1.705 58.059 56.400 -0.077 0.000 0.806 167 E CB -0.706 29.048 29.700 0.089 0.000 0.738 167 E HN 0.439 nan 8.360 nan 0.000 0.459 168 V N 1.124 121.031 119.914 -0.012 0.000 2.358 168 V HA -0.246 3.875 4.120 0.000 0.000 0.246 168 V C 2.589 178.692 176.094 0.015 0.000 1.047 168 V CA 1.889 64.198 62.300 0.015 0.000 1.035 168 V CB -0.314 31.526 31.823 0.028 0.000 0.658 168 V HN 0.358 nan 8.190 nan 0.000 0.452 169 S N -0.262 115.449 115.700 0.017 0.000 2.355 169 S HA -0.162 4.308 4.470 0.000 0.000 0.222 169 S C 1.952 176.542 174.600 -0.017 0.000 1.031 169 S CA 1.770 60.026 58.200 0.094 0.000 0.993 169 S CB -0.339 62.928 63.200 0.110 0.000 0.859 169 S HN 0.417 nan 8.310 nan 0.000 0.453 170 L N 1.923 123.042 121.223 -0.172 0.000 2.079 170 L HA -0.058 4.282 4.340 0.000 0.000 0.210 170 L C 2.376 179.034 176.870 -0.354 0.000 1.081 170 L CA 2.273 56.904 54.840 -0.347 0.000 0.752 170 L CB -1.033 40.648 42.059 -0.631 0.000 0.896 170 L HN 0.348 nan 8.230 nan 0.000 0.433 171 Q N -1.040 118.609 119.800 -0.250 0.000 2.079 171 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 171 Q C 2.389 178.368 176.000 -0.034 0.000 0.974 171 Q CA 2.300 58.067 55.803 -0.061 0.000 0.840 171 Q CB -0.969 27.820 28.738 0.086 0.000 0.898 171 Q HN 0.606 nan 8.270 nan 0.000 0.430 172 c N 0.007 118.599 118.600 -0.013 0.000 2.398 172 c HA -0.170 4.400 4.570 0.000 0.000 0.276 172 c C 2.651 176.684 174.090 -0.096 0.000 1.222 172 c CA 1.136 57.489 56.329 0.040 0.000 1.746 172 c CB -1.338 41.287 42.510 0.191 0.000 2.039 172 c HN 0.721 nan 8.230 nan 0.000 0.470 173 L N 0.073 121.016 121.223 -0.466 0.000 1.971 173 L HA -0.206 4.134 4.340 0.000 0.000 0.215 173 L C 2.433 179.128 176.870 -0.291 0.000 1.072 173 L CA 1.901 56.249 54.840 -0.820 0.000 0.758 173 L CB -0.408 41.010 42.059 -1.069 0.000 0.889 173 L HN 0.362 nan 8.230 nan 0.000 0.433 174 L N -0.182 120.954 121.223 -0.145 0.000 2.083 174 L HA -0.255 4.085 4.340 0.000 0.000 0.209 174 L C 2.725 179.612 176.870 0.029 0.000 1.083 174 L CA 1.613 56.461 54.840 0.013 0.000 0.752 174 L CB -0.631 41.501 42.059 0.122 0.000 0.899 174 L HN 0.341 nan 8.230 nan 0.000 0.433 175 K N -0.404 120.007 120.400 0.019 0.000 2.097 175 K HA -0.149 4.171 4.320 0.000 0.000 0.206 175 K C 1.870 178.487 176.600 0.028 0.000 1.049 175 K CA 1.816 58.125 56.287 0.036 0.000 0.933 175 K CB 0.051 32.575 32.500 0.041 0.000 0.717 175 K HN 0.251 nan 8.250 nan 0.000 0.442 176 T N 0.272 114.835 114.554 0.014 0.000 2.901 176 T HA 0.040 4.390 4.350 0.000 0.000 0.252 176 T C 0.539 175.253 174.700 0.025 0.000 1.035 176 T CA 0.466 62.588 62.100 0.036 0.000 1.142 176 T CB 0.317 69.236 68.868 0.084 0.000 0.869 176 T HN -0.074 nan 8.240 nan 0.000 0.442 177 V N 3.922 123.833 119.914 -0.006 0.000 2.222 177 V HA 0.184 4.304 4.120 0.000 0.000 0.253 177 V C 1.500 177.593 176.094 -0.002 0.000 1.210 177 V CA 0.158 62.455 62.300 -0.005 0.000 1.079 177 V CB -0.463 31.338 31.823 -0.035 0.000 1.265 177 V HN 0.632 nan 8.190 nan 0.000 0.494 178 T N -1.726 112.835 114.554 0.012 0.000 3.015 178 T HA 0.100 4.450 4.350 0.000 0.000 0.250 178 T C 0.665 175.372 174.700 0.012 0.000 1.057 178 T CA 0.369 62.480 62.100 0.018 0.000 1.066 178 T CB 0.231 69.113 68.868 0.025 0.000 0.959 178 T HN 0.451 nan 8.240 nan 0.000 0.488 179 D N 0.647 121.052 120.400 0.008 0.000 2.879 179 D HA 0.397 5.037 4.640 0.000 0.000 0.351 179 D C -0.635 175.665 176.300 -0.000 0.000 1.239 179 D CA -0.466 53.536 54.000 0.004 0.000 0.771 179 D CB 0.464 41.268 40.800 0.007 0.000 1.176 179 D HN 0.180 nan 8.370 nan 0.000 0.496 180 R N 0.789 121.285 120.500 -0.006 0.000 2.522 180 R HA 0.297 4.637 4.340 0.000 0.000 0.273 180 R C -1.569 174.719 176.300 -0.021 0.000 1.133 180 R CA -0.538 55.557 56.100 -0.009 0.000 0.969 180 R CB 0.655 30.953 30.300 -0.003 0.000 1.235 180 R HN -0.145 nan 8.270 nan 0.000 0.433 181 D N 3.097 123.485 120.400 -0.020 0.000 2.488 181 D HA 0.211 4.851 4.640 0.000 0.000 0.238 181 D C -0.527 175.751 176.300 -0.036 0.000 1.138 181 D CA 0.632 54.614 54.000 -0.029 0.000 0.873 181 D CB 0.814 41.604 40.800 -0.018 0.000 1.183 181 D HN 0.346 nan 8.370 nan 0.000 0.458 182 L N 2.621 123.807 121.223 -0.061 0.000 2.513 182 L HA 0.316 4.656 4.340 0.000 0.000 0.261 182 L C -1.633 175.174 176.870 -0.106 0.000 0.945 182 L CA -0.553 54.241 54.840 -0.076 0.000 0.848 182 L CB 1.953 43.955 42.059 -0.095 0.000 1.334 182 L HN 0.210 nan 8.230 nan 0.000 0.407 183 N N 3.928 122.596 118.700 -0.053 0.000 2.372 183 N HA 0.610 5.350 4.740 0.000 0.000 0.285 183 N C -1.433 174.084 175.510 0.011 0.000 1.008 183 N CA -0.406 52.648 53.050 0.007 0.000 0.880 183 N CB 2.765 41.289 38.487 0.061 0.000 1.239 183 N HN 0.319 nan 8.380 nan 0.000 0.484 184 V N 3.087 122.968 119.914 -0.055 0.000 2.495 184 V HA 0.557 4.677 4.120 0.000 0.000 0.298 184 V C -0.445 175.760 176.094 0.185 0.000 1.031 184 V CA -0.833 61.433 62.300 -0.057 0.000 0.871 184 V CB 0.806 32.451 31.823 -0.297 0.000 0.988 184 V HN 0.560 nan 8.190 nan 0.000 0.432 185 F N 4.444 124.445 119.950 0.085 0.000 2.561 185 F HA 0.983 5.510 4.527 0.000 0.000 0.321 185 F C -0.416 175.435 175.800 0.085 0.000 1.065 185 F CA -1.142 56.946 58.000 0.147 0.000 0.934 185 F CB 1.789 40.850 39.000 0.102 0.000 1.215 185 F HN 0.400 nan 8.300 nan 0.000 0.471 186 V N -0.154 119.935 119.914 0.292 0.000 3.130 186 V HA 0.485 4.605 4.120 0.000 0.000 0.310 186 V C -1.039 175.228 176.094 0.289 0.000 1.158 186 V CA -0.615 61.744 62.300 0.097 0.000 1.029 186 V CB 1.679 33.580 31.823 0.130 0.000 1.057 186 V HN 0.919 nan 8.190 nan 0.000 0.436 187 Y N 0.719 121.136 120.300 0.196 0.000 2.441 187 Y HA 0.288 4.838 4.550 0.000 0.000 0.288 187 Y C 1.780 177.738 175.900 0.096 0.000 1.118 187 Y CA 0.577 58.772 58.100 0.159 0.000 1.215 187 Y CB -0.273 38.263 38.460 0.126 0.000 1.118 187 Y HN 0.905 nan 8.280 nan 0.000 0.547 188 T N -2.112 112.569 114.554 0.211 0.000 2.929 188 T HA 0.207 4.557 4.350 0.000 0.000 0.284 188 T C 0.633 175.354 174.700 0.036 0.000 1.014 188 T CA -0.614 61.554 62.100 0.114 0.000 1.051 188 T CB 1.727 70.646 68.868 0.085 0.000 1.028 188 T HN -0.066 nan 8.240 nan 0.000 0.485 189 D N 0.494 120.899 120.400 0.008 0.000 2.123 189 D HA -0.137 4.503 4.640 0.000 0.000 0.196 189 D C 1.928 178.189 176.300 -0.065 0.000 0.992 189 D CA 1.444 55.417 54.000 -0.046 0.000 0.833 189 D CB -0.225 40.555 40.800 -0.032 0.000 0.954 189 D HN 0.712 nan 8.370 nan 0.000 0.455 190 Q N 1.067 120.847 119.800 -0.032 0.000 2.084 190 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 190 Q C 1.743 177.714 176.000 -0.048 0.000 0.978 190 Q CA 1.567 57.349 55.803 -0.036 0.000 0.844 190 Q CB -0.137 28.592 28.738 -0.015 0.000 0.898 190 Q HN 0.357 nan 8.270 nan 0.000 0.426 191 E N -0.370 119.809 120.200 -0.034 0.000 2.072 191 E HA -0.190 4.160 4.350 0.000 0.000 0.191 191 E C 2.048 178.607 176.600 -0.069 0.000 0.985 191 E CA 0.983 57.364 56.400 -0.032 0.000 0.801 191 E CB -0.225 29.476 29.700 0.001 0.000 0.750 191 E HN 0.302 nan 8.360 nan 0.000 0.452 192 R N 1.157 121.562 120.500 -0.158 0.000 2.083 192 R HA -0.153 4.187 4.340 0.000 0.000 0.237 192 R C 2.422 178.497 176.300 -0.375 0.000 1.137 192 R CA 1.876 57.695 56.100 -0.467 0.000 0.951 192 R CB -0.254 29.618 30.300 -0.713 0.000 0.851 192 R HN 0.252 nan 8.270 nan 0.000 0.434 193 V N -2.192 117.585 119.914 -0.228 0.000 2.719 193 V HA -0.044 4.076 4.120 0.000 0.000 0.252 193 V C 1.821 177.860 176.094 -0.093 0.000 1.065 193 V CA 1.901 64.114 62.300 -0.145 0.000 1.086 193 V CB -0.576 31.186 31.823 -0.101 0.000 0.700 193 V HN 0.231 nan 8.190 nan 0.000 0.467 194 T N 1.203 115.707 114.554 -0.083 0.000 2.777 194 T HA 0.047 4.397 4.350 0.000 0.000 0.266 194 T C 1.848 176.508 174.700 -0.067 0.000 1.040 194 T CA 2.142 64.207 62.100 -0.059 0.000 1.141 194 T CB -0.337 68.501 68.868 -0.051 0.000 0.868 194 T HN 0.476 nan 8.240 nan 0.000 0.444 195 I N 0.931 121.452 120.570 -0.082 0.000 2.202 195 I HA -0.149 4.021 4.170 0.000 0.000 0.242 195 I C 2.617 178.685 176.117 -0.082 0.000 1.091 195 I CA 1.356 62.580 61.300 -0.127 0.000 1.368 195 I CB -0.384 37.590 38.000 -0.044 0.000 1.058 195 I HN 0.312 nan 8.210 nan 0.000 0.410 196 E N 0.716 120.904 120.200 -0.020 0.000 2.058 196 E HA -0.294 4.056 4.350 0.000 0.000 0.194 196 E C 1.842 178.423 176.600 -0.031 0.000 0.997 196 E CA 1.779 58.172 56.400 -0.012 0.000 0.801 196 E CB -0.297 29.412 29.700 0.015 0.000 0.746 196 E HN 0.423 nan 8.360 nan 0.000 0.450 197 N N 0.391 119.068 118.700 -0.039 0.000 2.149 197 N HA -0.214 4.526 4.740 0.000 0.000 0.188 197 N C 1.591 177.056 175.510 -0.076 0.000 1.019 197 N CA 1.024 54.047 53.050 -0.045 0.000 0.857 197 N CB -0.259 38.202 38.487 -0.043 0.000 0.997 197 N HN 0.128 nan 8.380 nan 0.000 0.426 198 F N -0.308 119.472 119.950 -0.283 0.000 2.126 198 F HA -0.134 4.393 4.527 0.000 0.000 0.299 198 F C 1.396 176.921 175.800 -0.459 0.000 1.096 198 F CA 1.501 59.247 58.000 -0.424 0.000 1.255 198 F CB -0.271 38.345 39.000 -0.639 0.000 0.997 198 F HN 0.037 nan 8.300 nan 0.000 0.479 199 F N 0.155 120.040 119.950 -0.108 0.000 2.416 199 F HA -0.031 4.496 4.527 0.000 0.000 0.296 199 F C 2.109 177.828 175.800 -0.135 0.000 1.099 199 F CA 0.767 58.652 58.000 -0.192 0.000 1.427 199 F CB -0.732 37.942 39.000 -0.543 0.000 1.079 199 F HN -0.023 nan 8.300 nan 0.000 0.536 200 N N -0.398 118.325 118.700 0.039 0.000 2.409 200 N HA 0.158 4.898 4.740 0.000 0.000 0.174 200 N C 1.234 176.735 175.510 -0.016 0.000 1.037 200 N CA 1.100 54.174 53.050 0.040 0.000 0.898 200 N CB -0.122 38.390 38.487 0.043 0.000 1.010 200 N HN 0.253 nan 8.380 nan 0.000 0.445 201 G N 0.000 108.756 108.800 -0.073 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925