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_F 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 0.000 176.293 176.300 -0.011 0.000 2.045 34 D CA 0.000 54.014 54.000 0.024 0.000 0.868 34 D CB 0.000 40.834 40.800 0.056 0.000 0.688 35 L N 1.940 123.124 121.223 -0.066 0.000 2.083 35 L HA 0.252 4.592 4.340 -0.000 0.000 0.209 35 L C 0.119 176.914 176.870 -0.126 0.000 1.083 35 L CA 1.910 56.646 54.840 -0.173 0.000 0.752 35 L CB -0.035 41.751 42.059 -0.455 0.000 0.899 35 L HN 0.481 nan 8.230 nan 0.000 0.433 36 I N 0.304 120.841 120.570 -0.056 0.000 2.436 36 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 36 I C -0.958 175.281 176.117 0.203 0.000 1.010 36 I CA -0.522 60.811 61.300 0.055 0.000 1.098 36 I CB 1.625 39.655 38.000 0.049 0.000 1.266 36 I HN -0.104 nan 8.210 nan 0.000 0.434 37 L N 7.156 128.502 121.223 0.204 0.000 2.354 37 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 37 L C -2.327 174.565 176.870 0.038 0.000 1.005 37 L CA -1.920 53.010 54.840 0.150 0.000 0.819 37 L CB 2.104 44.197 42.059 0.058 0.000 1.311 37 L HN 0.318 nan 8.230 nan 0.000 0.423 38 P HA 0.077 nan 4.420 nan 0.000 0.274 38 P C 0.122 177.269 177.300 -0.255 0.000 1.231 38 P CA -0.237 62.416 63.100 -0.745 0.000 0.790 38 P CB 0.448 31.586 31.700 -0.936 0.000 0.951 39 F N -0.381 119.526 119.950 -0.071 0.000 2.664 39 F HA 0.334 4.861 4.527 -0.000 0.000 0.296 39 F C 0.289 176.145 175.800 0.093 0.000 1.125 39 F CA -0.216 57.803 58.000 0.032 0.000 1.444 39 F CB -0.267 38.783 39.000 0.083 0.000 1.114 39 F HN 0.158 nan 8.300 nan 0.000 0.576 40 Y N 0.990 121.014 120.300 -0.460 0.000 2.609 40 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 40 Y C -1.384 174.359 175.900 -0.262 0.000 1.129 40 Y CA -1.983 55.941 58.100 -0.293 0.000 1.040 40 Y CB 1.530 39.805 38.460 -0.310 0.000 1.310 40 Y HN -0.107 nan 8.280 nan 0.000 0.460 41 K N 3.219 123.235 120.400 -0.640 0.000 2.637 41 K HA 0.795 5.115 4.320 -0.000 0.000 0.248 41 K C -1.947 174.426 176.600 -0.379 0.000 0.971 41 K CA -0.557 55.533 56.287 -0.327 0.000 0.858 41 K CB 1.297 33.604 32.500 -0.322 0.000 1.170 41 K HN 0.678 nan 8.250 nan 0.000 0.443 42 A N 3.923 126.738 122.820 -0.008 0.000 2.540 42 A HA 0.654 4.974 4.320 -0.000 0.000 0.340 42 A C 0.742 178.352 177.584 0.043 0.000 1.424 42 A CA 0.278 52.331 52.037 0.027 0.000 0.940 42 A CB -0.120 18.971 19.000 0.152 0.000 1.149 42 A HN 1.101 nan 8.150 nan 0.000 0.505 43 G N 2.219 111.007 108.800 -0.021 0.000 2.561 43 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.289 43 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.289 43 G C 0.837 175.722 174.900 -0.026 0.000 1.169 43 G CA 0.687 45.781 45.100 -0.011 0.000 0.980 43 G HN 0.708 nan 8.290 nan 0.000 0.550 44 K N 0.011 120.403 120.400 -0.014 0.000 2.444 44 K HA 0.383 4.703 4.320 -0.000 0.000 0.193 44 K C 0.358 176.930 176.600 -0.046 0.000 1.024 44 K CA 0.170 56.441 56.287 -0.027 0.000 1.077 44 K CB 0.548 33.038 32.500 -0.017 0.000 0.833 44 K HN 0.258 nan 8.250 nan 0.000 0.517 45 V N 1.940 121.825 119.914 -0.049 0.000 2.364 45 V HA 0.122 4.242 4.120 -0.000 0.000 0.272 45 V C -0.067 175.910 176.094 -0.195 0.000 1.036 45 V CA -0.516 61.700 62.300 -0.141 0.000 0.880 45 V CB 1.280 33.038 31.823 -0.109 0.000 0.991 45 V HN 0.055 nan 8.190 nan 0.000 0.460 46 S N 5.074 120.613 115.700 -0.269 0.000 2.525 46 S HA 0.752 5.222 4.470 -0.000 0.000 0.290 46 S C -0.711 173.557 174.600 -0.554 0.000 1.152 46 S CA -0.352 57.662 58.200 -0.309 0.000 1.072 46 S CB 1.019 64.088 63.200 -0.217 0.000 1.027 46 S HN 0.450 nan 8.310 nan 0.000 0.500 47 F N 1.812 121.448 119.950 -0.523 0.000 2.458 47 F HA 0.560 5.087 4.527 -0.000 0.000 0.336 47 F C -0.449 174.799 175.800 -0.920 0.000 1.114 47 F CA -0.652 56.980 58.000 -0.612 0.000 0.987 47 F CB 1.078 39.586 39.000 -0.821 0.000 1.130 47 F HN 0.481 nan 8.300 nan 0.000 0.458 48 Y N 1.009 121.286 120.300 -0.038 0.000 2.545 48 Y HA 0.436 4.986 4.550 -0.000 0.000 0.348 48 Y C -0.544 175.682 175.900 0.543 0.000 1.002 48 Y CA -1.027 57.198 58.100 0.209 0.000 1.039 48 Y CB 2.250 40.811 38.460 0.168 0.000 1.271 48 Y HN 0.455 nan 8.280 nan 0.000 0.467 49 Q N 1.610 121.844 119.800 0.722 0.000 2.331 49 Q HA 0.741 5.081 4.340 -0.000 0.000 0.267 49 Q C -0.867 175.370 176.000 0.395 0.000 1.006 49 Q CA -0.574 55.547 55.803 0.530 0.000 0.818 49 Q CB 1.794 30.735 28.738 0.338 0.000 1.276 49 Q HN 0.961 nan 8.270 nan 0.000 0.450 50 G N 2.477 111.504 108.800 0.380 0.000 2.368 50 G HA2 0.156 4.116 3.960 -0.000 0.000 0.293 50 G HA3 0.156 4.116 3.960 -0.000 0.000 0.293 50 G C -1.710 173.334 174.900 0.241 0.000 1.467 50 G CA -0.872 44.380 45.100 0.252 0.000 0.804 50 G HN 0.581 nan 8.290 nan 0.000 0.535 51 D N -0.037 120.415 120.400 0.087 0.000 2.414 51 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 51 D C 1.608 177.880 176.300 -0.047 0.000 1.129 51 D CA -0.525 53.452 54.000 -0.039 0.000 0.885 51 D CB 1.844 42.608 40.800 -0.060 0.000 1.198 51 D HN 0.221 nan 8.370 nan 0.000 0.437 52 L N 2.873 124.042 121.223 -0.089 0.000 2.012 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 52 L C 1.741 178.432 176.870 -0.300 0.000 1.073 52 L CA 1.965 56.654 54.840 -0.251 0.000 0.748 52 L CB -0.611 41.347 42.059 -0.168 0.000 0.891 52 L HN 0.497 nan 8.230 nan 0.000 0.431 53 D N -1.323 118.975 120.400 -0.170 0.000 2.144 53 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 53 D C 2.027 178.294 176.300 -0.055 0.000 0.984 53 D CA 1.695 55.633 54.000 -0.103 0.000 0.834 53 D CB -1.012 39.900 40.800 0.187 0.000 0.955 53 D HN 0.288 nan 8.370 nan 0.000 0.465 54 V N 0.934 120.851 119.914 0.005 0.000 2.295 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 54 V C 2.848 179.006 176.094 0.107 0.000 1.049 54 V CA 1.310 63.686 62.300 0.127 0.000 1.024 54 V CB -0.604 31.318 31.823 0.165 0.000 0.648 54 V HN 0.208 nan 8.190 nan 0.000 0.447 55 L N -0.734 120.460 121.223 -0.048 0.000 2.056 55 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 55 L C 2.374 179.117 176.870 -0.211 0.000 1.078 55 L CA 1.562 56.318 54.840 -0.139 0.000 0.749 55 L CB -0.509 41.389 42.059 -0.267 0.000 0.901 55 L HN 0.273 nan 8.230 nan 0.000 0.433 56 I N 0.045 120.427 120.570 -0.313 0.000 2.179 56 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 56 I C 2.328 178.316 176.117 -0.215 0.000 1.088 56 I CA 1.633 62.727 61.300 -0.344 0.000 1.357 56 I CB -0.490 37.104 38.000 -0.677 0.000 1.051 56 I HN 0.339 nan 8.210 nan 0.000 0.409 57 N N 0.951 119.532 118.700 -0.198 0.000 2.069 57 N HA -0.211 4.528 4.740 -0.000 0.000 0.191 57 N C 1.663 176.919 175.510 -0.422 0.000 1.031 57 N CA 1.972 54.837 53.050 -0.308 0.000 0.852 57 N CB -0.162 38.022 38.487 -0.505 0.000 1.018 57 N HN 0.184 nan 8.380 nan 0.000 0.423 58 F N -0.317 119.594 119.950 -0.064 0.000 2.317 58 F HA 0.256 4.783 4.527 -0.000 0.000 0.293 58 F C 1.817 177.562 175.800 -0.091 0.000 1.085 58 F CA 0.358 58.321 58.000 -0.062 0.000 1.390 58 F CB -0.111 38.860 39.000 -0.048 0.000 1.077 58 F HN 0.005 nan 8.300 nan 0.000 0.517 59 L N -0.530 120.684 121.223 -0.014 0.000 2.375 59 L HA 0.036 4.376 4.340 -0.000 0.000 0.215 59 L C 0.193 177.019 176.870 -0.074 0.000 1.108 59 L CA 0.459 55.243 54.840 -0.093 0.000 0.830 59 L CB -0.541 41.369 42.059 -0.248 0.000 0.959 59 L HN 0.127 nan 8.230 nan 0.000 0.457 60 E N -0.466 119.686 120.200 -0.080 0.000 2.320 60 E HA -0.155 4.195 4.350 -0.000 0.000 0.234 60 E C -2.125 174.449 176.600 -0.044 0.000 1.183 60 E CA -0.329 56.038 56.400 -0.055 0.000 0.713 60 E CB -1.328 28.355 29.700 -0.028 0.000 1.226 60 E HN 0.374 nan 8.360 nan 0.000 0.382 61 P HA 0.006 nan 4.420 nan 0.000 0.272 61 P C 0.098 177.387 177.300 -0.018 0.000 1.230 61 P CA 0.023 63.092 63.100 -0.052 0.000 0.788 61 P CB 0.755 32.404 31.700 -0.085 0.000 0.949 62 D N -0.238 120.159 120.400 -0.005 0.000 2.277 62 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 62 D C 0.277 176.572 176.300 -0.009 0.000 0.970 62 D CA 0.967 54.972 54.000 0.008 0.000 0.874 62 D CB 0.449 41.252 40.800 0.005 0.000 0.982 62 D HN 0.098 nan 8.370 nan 0.000 0.504 63 V N 2.005 121.908 119.914 -0.019 0.000 2.540 63 V HA 0.293 4.413 4.120 -0.000 0.000 0.302 63 V C -0.733 175.342 176.094 -0.031 0.000 1.035 63 V CA -0.872 61.415 62.300 -0.023 0.000 0.873 63 V CB 2.589 34.400 31.823 -0.019 0.000 0.992 63 V HN -0.054 nan 8.190 nan 0.000 0.428 64 L N 6.091 127.290 121.223 -0.040 0.000 2.313 64 L HA 0.672 5.012 4.340 -0.000 0.000 0.283 64 L C -0.365 176.487 176.870 -0.031 0.000 1.013 64 L CA -0.113 54.702 54.840 -0.042 0.000 0.816 64 L CB 1.876 43.883 42.059 -0.088 0.000 1.236 64 L HN 0.442 nan 8.230 nan 0.000 0.419 65 V N 4.865 124.786 119.914 0.011 0.000 2.465 65 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 65 V C 0.048 176.133 176.094 -0.014 0.000 1.045 65 V CA -0.610 61.679 62.300 -0.019 0.000 0.938 65 V CB 1.308 33.125 31.823 -0.010 0.000 0.986 65 V HN 0.852 nan 8.190 nan 0.000 0.467 66 N N 3.613 122.269 118.700 -0.074 0.000 2.456 66 N HA 0.460 5.200 4.740 -0.000 0.000 0.288 66 N C -0.059 175.403 175.510 -0.081 0.000 1.059 66 N CA -0.397 52.611 53.050 -0.070 0.000 0.946 66 N CB 1.727 40.137 38.487 -0.128 0.000 1.150 66 N HN 0.786 nan 8.380 nan 0.000 0.479 67 A N 2.698 125.472 122.820 -0.077 0.000 2.906 67 A HA 0.560 4.880 4.320 -0.000 0.000 0.289 67 A C 0.354 177.869 177.584 -0.114 0.000 1.675 67 A CA -0.410 51.546 52.037 -0.136 0.000 1.372 67 A CB -1.229 17.657 19.000 -0.190 0.000 1.091 67 A HN 0.771 nan 8.150 nan 0.000 0.579 68 A N 2.785 125.568 122.820 -0.062 0.000 2.286 68 A HA 0.605 4.925 4.320 -0.000 0.000 0.286 68 A C 0.331 177.945 177.584 0.049 0.000 1.097 68 A CA -0.462 51.582 52.037 0.013 0.000 0.821 68 A CB 0.260 19.266 19.000 0.010 0.000 1.076 68 A HN 0.949 nan 8.150 nan 0.000 0.490 69 N N -0.480 118.269 118.700 0.081 0.000 2.459 69 N HA 0.485 5.225 4.740 -0.000 0.000 0.288 69 N C 1.004 176.570 175.510 0.093 0.000 1.186 69 N CA -0.119 53.041 53.050 0.184 0.000 0.917 69 N CB 0.975 39.585 38.487 0.205 0.000 1.219 69 N HN 0.468 nan 8.380 nan 0.000 0.525 70 G N -0.146 108.710 108.800 0.094 0.000 2.503 70 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.221 70 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.221 70 G C 0.463 175.392 174.900 0.049 0.000 1.131 70 G CA 1.533 46.666 45.100 0.055 0.000 0.756 70 G HN 0.909 nan 8.290 nan 0.000 0.572 71 D N -0.580 119.840 120.400 0.034 0.000 2.358 71 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 71 D C 1.196 177.485 176.300 -0.019 0.000 1.123 71 D CA -0.603 53.413 54.000 0.027 0.000 0.833 71 D CB -0.328 40.486 40.800 0.023 0.000 0.946 71 D HN 0.295 nan 8.370 nan 0.000 0.505 72 L N -0.892 120.288 121.223 -0.071 0.000 3.865 72 L HA -0.271 4.068 4.340 -0.000 0.000 0.408 72 L C -0.173 176.373 176.870 -0.540 0.000 1.209 72 L CA 0.346 55.035 54.840 -0.252 0.000 0.940 72 L CB -1.493 40.538 42.059 -0.047 0.000 1.971 72 L HN 0.260 nan 8.230 nan 0.000 0.899 73 R N 0.590 120.899 120.500 -0.318 0.000 2.248 73 R HA 0.231 4.571 4.340 -0.000 0.000 0.328 73 R C 0.299 176.428 176.300 -0.285 0.000 1.067 73 R CA -0.562 55.373 56.100 -0.275 0.000 0.924 73 R CB 0.424 30.670 30.300 -0.090 0.000 1.013 73 R HN 0.109 nan 8.270 nan 0.000 0.454 74 H N 3.392 122.485 119.070 0.038 0.000 2.923 74 H HA 0.107 4.663 4.556 -0.000 0.000 0.251 74 H C 0.260 175.604 175.328 0.026 0.000 1.741 74 H CA -0.194 55.870 56.048 0.027 0.000 1.387 74 H CB -0.243 29.540 29.762 0.034 0.000 1.740 74 H HN 0.294 nan 8.280 nan 0.000 0.544 75 V N -0.832 119.134 119.914 0.085 0.000 2.881 75 V HA 0.973 5.093 4.120 -0.000 0.000 0.316 75 V C 0.655 176.777 176.094 0.047 0.000 1.070 75 V CA -0.210 62.127 62.300 0.061 0.000 0.976 75 V CB 1.744 33.590 31.823 0.039 0.000 1.038 75 V HN 0.803 nan 8.190 nan 0.000 0.446 76 G N 1.338 110.166 108.800 0.047 0.000 2.663 76 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 76 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 76 G C 0.528 175.479 174.900 0.086 0.000 1.288 76 G CA -0.160 44.967 45.100 0.044 0.000 0.836 76 G HN 1.865 nan 8.290 nan 0.000 0.584 77 G N -1.186 107.689 108.800 0.126 0.000 2.470 77 G HA2 0.162 4.122 3.960 -0.000 0.000 0.220 77 G HA3 0.162 4.122 3.960 -0.000 0.000 0.220 77 G C 1.658 176.764 174.900 0.344 0.000 1.121 77 G CA 2.481 47.723 45.100 0.237 0.000 0.766 77 G HN 1.279 nan 8.290 nan 0.000 0.553 78 V N 0.648 120.705 119.914 0.238 0.000 2.403 78 V HA 0.159 4.279 4.120 -0.000 0.000 0.239 78 V C 3.143 179.317 176.094 0.134 0.000 1.041 78 V CA 1.462 63.902 62.300 0.233 0.000 1.051 78 V CB -0.483 31.417 31.823 0.128 0.000 0.704 78 V HN 0.381 nan 8.190 nan 0.000 0.472 79 A N 0.415 123.287 122.820 0.086 0.000 1.902 79 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 79 A C 2.381 180.018 177.584 0.088 0.000 1.181 79 A CA 2.095 54.178 52.037 0.078 0.000 0.623 79 A CB -0.580 18.510 19.000 0.151 0.000 0.818 79 A HN 0.438 nan 8.150 nan 0.000 0.443 80 R N -0.315 120.247 120.500 0.103 0.000 2.092 80 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 80 R C 2.222 178.570 176.300 0.080 0.000 1.119 80 R CA 1.405 57.562 56.100 0.095 0.000 0.970 80 R CB -0.390 29.959 30.300 0.081 0.000 0.864 80 R HN 0.415 nan 8.270 nan 0.000 0.440 81 A N 1.190 124.061 122.820 0.085 0.000 1.930 81 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 81 A C 2.153 179.787 177.584 0.084 0.000 1.175 81 A CA 1.085 53.169 52.037 0.077 0.000 0.627 81 A CB -0.349 18.693 19.000 0.071 0.000 0.815 81 A HN 0.338 nan 8.150 nan 0.000 0.443 82 I N -0.551 120.050 120.570 0.052 0.000 2.202 82 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 82 I C 2.280 178.433 176.117 0.060 0.000 1.091 82 I CA 1.559 62.876 61.300 0.028 0.000 1.368 82 I CB -0.509 37.467 38.000 -0.040 0.000 1.058 82 I HN 0.254 nan 8.210 nan 0.000 0.410 83 D N 1.071 121.480 120.400 0.015 0.000 2.126 83 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 83 D C 2.230 178.572 176.300 0.070 0.000 1.001 83 D CA 1.426 55.443 54.000 0.029 0.000 0.841 83 D CB -0.156 40.679 40.800 0.059 0.000 0.949 83 D HN 0.043 nan 8.370 nan 0.000 0.446 84 V N 0.080 120.043 119.914 0.081 0.000 2.407 84 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 84 V C 2.243 178.385 176.094 0.080 0.000 1.055 84 V CA 1.541 63.883 62.300 0.069 0.000 1.049 84 V CB -0.592 31.269 31.823 0.064 0.000 0.662 84 V HN 0.215 nan 8.190 nan 0.000 0.455 85 F N 1.706 121.641 119.950 -0.024 0.000 2.216 85 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 85 F C 2.423 178.206 175.800 -0.029 0.000 1.085 85 F CA 1.873 59.853 58.000 -0.034 0.000 1.326 85 F CB -0.262 38.711 39.000 -0.046 0.000 1.027 85 F HN 0.315 nan 8.300 nan 0.000 0.497 86 T N -2.718 111.913 114.554 0.128 0.000 3.144 86 T HA 0.305 4.655 4.350 -0.000 0.000 0.249 86 T C 1.463 176.160 174.700 -0.005 0.000 1.089 86 T CA 0.357 62.489 62.100 0.054 0.000 0.989 86 T CB -0.480 68.443 68.868 0.091 0.000 0.992 86 T HN 0.575 nan 8.240 nan 0.000 0.540 87 G N 0.747 109.533 108.800 -0.024 0.000 2.198 87 G HA2 0.093 4.053 3.960 -0.000 0.000 0.260 87 G HA3 0.093 4.053 3.960 -0.000 0.000 0.260 87 G C 1.059 175.963 174.900 0.006 0.000 1.025 87 G CA 0.318 45.403 45.100 -0.025 0.000 0.769 87 G HN 1.791 nan 8.290 nan 0.000 0.507 88 G N -1.149 107.668 108.800 0.029 0.000 2.176 88 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 88 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 88 G C 1.124 176.056 174.900 0.054 0.000 0.979 88 G CA 1.298 46.426 45.100 0.047 0.000 0.641 88 G HN 0.919 nan 8.290 nan 0.000 0.530 89 K N -0.624 119.803 120.400 0.044 0.000 2.148 89 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 89 K C 2.458 179.104 176.600 0.077 0.000 1.050 89 K CA 1.323 57.639 56.287 0.049 0.000 0.942 89 K CB -0.162 32.360 32.500 0.038 0.000 0.724 89 K HN 0.366 nan 8.250 nan 0.000 0.446 90 L N 1.250 122.518 121.223 0.074 0.000 2.012 90 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 90 L C 1.978 178.959 176.870 0.185 0.000 1.073 90 L CA 1.992 56.883 54.840 0.086 0.000 0.748 90 L CB -0.895 41.102 42.059 -0.103 0.000 0.891 90 L HN 0.087 nan 8.230 nan 0.000 0.431 91 T N -0.291 114.381 114.554 0.197 0.000 2.708 91 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 91 T C 1.909 176.712 174.700 0.173 0.000 1.037 91 T CA 1.368 63.630 62.100 0.268 0.000 1.146 91 T CB -0.136 68.864 68.868 0.220 0.000 0.865 91 T HN 0.230 nan 8.240 nan 0.000 0.435 92 K N 1.157 121.623 120.400 0.110 0.000 2.044 92 K HA -0.030 4.290 4.320 -0.000 0.000 0.210 92 K C 2.383 179.013 176.600 0.050 0.000 1.049 92 K CA 1.184 57.511 56.287 0.066 0.000 0.927 92 K CB -0.306 32.217 32.500 0.038 0.000 0.713 92 K HN 0.234 nan 8.250 nan 0.000 0.443 93 R N 0.568 121.092 120.500 0.039 0.000 2.115 93 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 93 R C 2.395 178.650 176.300 -0.074 0.000 1.111 93 R CA 0.831 56.872 56.100 -0.098 0.000 0.976 93 R CB -0.645 29.544 30.300 -0.185 0.000 0.870 93 R HN 0.153 nan 8.270 nan 0.000 0.445 94 S N 1.022 116.851 115.700 0.216 0.000 2.368 94 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 94 S C 1.763 176.511 174.600 0.248 0.000 1.029 94 S CA 0.965 59.391 58.200 0.377 0.000 0.988 94 S CB 0.054 63.539 63.200 0.476 0.000 0.838 94 S HN 0.168 nan 8.310 nan 0.000 0.462 95 K N 1.477 121.969 120.400 0.155 0.000 2.155 95 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 95 K C 1.956 178.598 176.600 0.071 0.000 1.052 95 K CA 0.857 57.207 56.287 0.104 0.000 0.948 95 K CB -0.345 32.198 32.500 0.072 0.000 0.728 95 K HN 0.510 nan 8.250 nan 0.000 0.448 96 E N -0.175 120.051 120.200 0.043 0.000 2.031 96 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 96 E C 1.962 178.567 176.600 0.008 0.000 0.994 96 E CA 1.244 57.645 56.400 0.001 0.000 0.800 96 E CB -0.349 29.326 29.700 -0.041 0.000 0.752 96 E HN 0.293 nan 8.360 nan 0.000 0.447 97 Y N 1.512 121.749 120.300 -0.105 0.000 2.114 97 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 97 Y C 1.933 177.840 175.900 0.012 0.000 1.165 97 Y CA 1.510 59.566 58.100 -0.073 0.000 1.148 97 Y CB -0.180 38.254 38.460 -0.044 0.000 0.972 97 Y HN -0.050 nan 8.280 nan 0.000 0.504 98 L N 0.172 121.453 121.223 0.096 0.000 2.376 98 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 98 L C 2.135 178.967 176.870 -0.063 0.000 1.133 98 L CA 0.987 55.832 54.840 0.010 0.000 0.816 98 L CB -0.402 41.738 42.059 0.136 0.000 0.933 98 L HN 0.188 nan 8.230 nan 0.000 0.449 99 K N -0.145 120.221 120.400 -0.057 0.000 2.280 99 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 99 K C 1.493 178.038 176.600 -0.093 0.000 1.047 99 K CA 1.507 57.760 56.287 -0.058 0.000 0.942 99 K CB 0.009 32.485 32.500 -0.040 0.000 0.739 99 K HN 0.349 nan 8.250 nan 0.000 0.457 100 S N -1.212 114.392 115.700 -0.159 0.000 3.053 100 S HA 0.234 4.704 4.470 -0.000 0.000 0.255 100 S C -0.311 174.147 174.600 -0.237 0.000 0.976 100 S CA -0.833 57.272 58.200 -0.159 0.000 1.159 100 S CB 0.651 63.777 63.200 -0.124 0.000 1.110 100 S HN -0.038 nan 8.310 nan 0.000 0.633 101 S N 0.930 116.412 115.700 -0.362 0.000 2.607 101 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 101 S C -1.183 173.220 174.600 -0.328 0.000 1.148 101 S CA -0.988 56.914 58.200 -0.496 0.000 0.833 101 S CB 1.660 64.122 63.200 -1.231 0.000 1.130 101 S HN 0.385 nan 8.310 nan 0.000 0.470 102 K N 1.452 121.765 120.400 -0.146 0.000 2.368 102 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 102 K C 0.327 177.010 176.600 0.139 0.000 1.035 102 K CA -0.278 56.017 56.287 0.013 0.000 0.973 102 K CB 0.361 32.893 32.500 0.052 0.000 0.957 102 K HN 0.768 nan 8.250 nan 0.000 0.474 103 A N 4.827 127.716 122.820 0.115 0.000 2.555 103 A HA 0.082 4.402 4.320 -0.000 0.000 0.233 103 A C 0.095 177.768 177.584 0.148 0.000 1.060 103 A CA 0.099 52.232 52.037 0.160 0.000 0.759 103 A CB -0.091 18.964 19.000 0.093 0.000 0.995 103 A HN 0.773 nan 8.150 nan 0.000 0.506 104 I N 1.847 122.502 120.570 0.141 0.000 2.325 104 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 104 I C 0.828 176.975 176.117 0.049 0.000 1.019 104 I CA 0.018 61.372 61.300 0.090 0.000 1.302 104 I CB 1.138 39.164 38.000 0.043 0.000 1.401 104 I HN 0.695 nan 8.210 nan 0.000 0.485 105 A N 8.462 131.303 122.820 0.035 0.000 2.316 105 A HA 0.640 4.960 4.320 -0.000 0.000 0.284 105 A C -2.437 175.146 177.584 -0.002 0.000 1.115 105 A CA -1.633 50.411 52.037 0.012 0.000 0.812 105 A CB 0.045 19.050 19.000 0.009 0.000 1.064 105 A HN 0.406 nan 8.150 nan 0.000 0.489 106 P HA 0.242 nan 4.420 nan 0.000 0.264 106 P C 0.987 178.270 177.300 -0.027 0.000 1.183 106 P CA 2.074 65.156 63.100 -0.030 0.000 0.763 106 P CB 0.636 32.294 31.700 -0.070 0.000 0.807 107 G N 1.427 110.208 108.800 -0.031 0.000 2.195 107 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.224 107 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.224 107 G C 0.127 175.008 174.900 -0.032 0.000 0.990 107 G CA -0.447 44.633 45.100 -0.032 0.000 0.639 107 G HN 0.578 nan 8.290 nan 0.000 0.514 108 N N 0.056 118.738 118.700 -0.031 0.000 2.469 108 N HA 0.779 5.519 4.740 -0.000 0.000 0.286 108 N C -0.568 174.913 175.510 -0.049 0.000 1.275 108 N CA 0.218 53.252 53.050 -0.027 0.000 0.790 108 N CB 2.202 40.688 38.487 -0.002 0.000 1.446 108 N HN 0.900 nan 8.380 nan 0.000 0.501 109 A N 0.402 123.190 122.820 -0.053 0.000 2.520 109 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 109 A C -1.322 176.206 177.584 -0.092 0.000 1.051 109 A CA -0.511 51.471 52.037 -0.091 0.000 0.690 109 A CB 1.323 20.264 19.000 -0.099 0.000 1.281 109 A HN 0.295 nan 8.150 nan 0.000 0.402 110 V N 2.277 122.088 119.914 -0.172 0.000 2.588 110 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 110 V C -0.716 175.225 176.094 -0.256 0.000 1.042 110 V CA -0.523 61.678 62.300 -0.165 0.000 0.877 110 V CB 1.569 33.276 31.823 -0.194 0.000 0.996 110 V HN 0.870 nan 8.190 nan 0.000 0.425 111 L N 5.674 126.847 121.223 -0.083 0.000 2.281 111 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 111 L C -0.962 176.006 176.870 0.163 0.000 1.074 111 L CA 0.391 55.203 54.840 -0.047 0.000 0.817 111 L CB 0.355 42.419 42.059 0.008 0.000 1.168 111 L HN 0.410 nan 8.230 nan 0.000 0.434 112 F N 3.744 123.658 119.950 -0.060 0.000 2.391 112 F HA 0.372 4.898 4.527 -0.000 0.000 0.359 112 F C 0.620 176.406 175.800 -0.025 0.000 1.122 112 F CA -0.995 56.983 58.000 -0.037 0.000 1.120 112 F CB 0.558 39.532 39.000 -0.044 0.000 1.142 112 F HN 0.533 nan 8.300 nan 0.000 0.483 113 E N 3.824 124.127 120.200 0.171 0.000 2.316 113 E HA 0.087 4.437 4.350 -0.000 0.000 0.275 113 E C 0.077 176.711 176.600 0.057 0.000 1.029 113 E CA -0.137 56.309 56.400 0.076 0.000 0.871 113 E CB 0.264 29.990 29.700 0.043 0.000 1.022 113 E HN 0.527 nan 8.360 nan 0.000 0.418 114 N N 2.964 121.683 118.700 0.032 0.000 2.688 114 N HA -0.194 4.546 4.740 -0.000 0.000 0.258 114 N C 0.756 176.298 175.510 0.054 0.000 1.016 114 N CA 0.551 53.620 53.050 0.032 0.000 0.747 114 N CB -1.072 37.422 38.487 0.012 0.000 0.895 114 N HN 0.292 nan 8.380 nan 0.000 0.543 115 V N -0.604 119.357 119.914 0.079 0.000 2.332 115 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 115 V C 1.577 177.711 176.094 0.066 0.000 1.055 115 V CA 1.710 64.061 62.300 0.085 0.000 1.038 115 V CB -0.057 31.834 31.823 0.113 0.000 0.651 115 V HN 0.375 nan 8.190 nan 0.000 0.450 116 L N -0.462 120.807 121.223 0.075 0.000 2.313 116 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 116 L C 0.076 176.994 176.870 0.079 0.000 1.010 116 L CA -0.943 53.938 54.840 0.069 0.000 0.814 116 L CB 1.191 43.300 42.059 0.083 0.000 1.304 116 L HN -0.007 nan 8.230 nan 0.000 0.441 117 E N 0.752 121.000 120.200 0.081 0.000 2.729 117 E HA -0.130 4.220 4.350 -0.000 0.000 0.246 117 E C -0.350 176.380 176.600 0.217 0.000 0.984 117 E CA 0.695 57.175 56.400 0.134 0.000 0.951 117 E CB -0.222 29.542 29.700 0.105 0.000 0.914 117 E HN 0.515 nan 8.360 nan 0.000 0.509 118 H N 0.809 119.890 119.070 0.018 0.000 2.862 118 H HA -0.212 4.344 4.556 -0.000 0.000 0.290 118 H C -1.084 174.256 175.328 0.020 0.000 1.211 118 H CA 1.028 57.086 56.048 0.016 0.000 1.140 118 H CB -1.499 28.268 29.762 0.009 0.000 1.341 118 H HN 0.313 nan 8.280 nan 0.000 0.392 119 L N 0.522 121.797 121.223 0.087 0.000 2.555 119 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 119 L C -0.568 176.328 176.870 0.043 0.000 0.972 119 L CA -0.127 54.750 54.840 0.063 0.000 0.876 119 L CB 1.689 43.806 42.059 0.097 0.000 1.216 119 L HN 0.095 nan 8.230 nan 0.000 0.415 120 S N 2.748 118.457 115.700 0.016 0.000 2.617 120 S HA 0.819 5.289 4.470 -0.000 0.000 0.283 120 S C -0.673 173.927 174.600 -0.000 0.000 1.189 120 S CA -0.592 57.620 58.200 0.021 0.000 1.036 120 S CB 1.970 65.173 63.200 0.005 0.000 1.014 120 S HN 0.378 nan 8.310 nan 0.000 0.522 121 V N 3.189 123.101 119.914 -0.004 0.000 2.448 121 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 121 V C -0.509 175.482 176.094 -0.171 0.000 1.025 121 V CA -0.646 61.604 62.300 -0.083 0.000 0.859 121 V CB 1.476 33.237 31.823 -0.104 0.000 0.988 121 V HN 0.820 nan 8.190 nan 0.000 0.431 122 M N 5.519 125.024 119.600 -0.159 0.000 2.055 122 M HA 0.436 4.916 4.480 -0.000 0.000 0.347 122 M C -0.230 175.934 176.300 -0.228 0.000 1.123 122 M CA -0.372 54.819 55.300 -0.181 0.000 1.035 122 M CB 0.259 32.798 32.600 -0.103 0.000 1.484 122 M HN 0.525 nan 8.290 nan 0.000 0.428 123 N N 4.500 122.992 118.700 -0.347 0.000 2.448 123 N HA 0.344 5.084 4.740 -0.000 0.000 0.250 123 N C -0.994 174.395 175.510 -0.202 0.000 1.136 123 N CA -0.018 52.848 53.050 -0.308 0.000 0.953 123 N CB 0.753 38.960 38.487 -0.468 0.000 1.251 123 N HN 0.739 nan 8.380 nan 0.000 0.502 124 A N 2.582 125.313 122.820 -0.148 0.000 2.252 124 A HA 0.374 4.694 4.320 -0.000 0.000 0.309 124 A C 0.175 177.711 177.584 -0.080 0.000 1.285 124 A CA -0.587 51.374 52.037 -0.127 0.000 0.900 124 A CB 0.529 19.432 19.000 -0.162 0.000 1.157 124 A HN 0.359 nan 8.150 nan 0.000 0.536 125 V N 3.909 123.796 119.914 -0.044 0.000 2.318 125 V HA 0.494 4.614 4.120 -0.000 0.000 0.271 125 V C 1.106 177.229 176.094 0.049 0.000 1.030 125 V CA 0.005 62.330 62.300 0.041 0.000 0.844 125 V CB 0.808 32.655 31.823 0.041 0.000 1.015 125 V HN 1.043 nan 8.190 nan 0.000 0.460 126 G N 6.488 115.370 108.800 0.137 0.000 2.562 126 G HA2 0.580 4.540 3.960 -0.000 0.000 0.275 126 G HA3 0.580 4.540 3.960 -0.000 0.000 0.275 126 G C -2.534 172.404 174.900 0.063 0.000 1.196 126 G CA -1.160 44.000 45.100 0.100 0.000 0.908 126 G HN 0.534 nan 8.290 nan 0.000 0.524 127 P HA 0.318 nan 4.420 nan 0.000 0.276 127 P C -0.566 176.612 177.300 -0.203 0.000 1.252 127 P CA -0.513 62.516 63.100 -0.119 0.000 0.802 127 P CB 1.320 32.982 31.700 -0.063 0.000 1.035 128 R N 0.518 120.829 120.500 -0.314 0.000 2.598 128 R HA 0.314 4.654 4.340 -0.000 0.000 0.279 128 R C 0.430 176.659 176.300 -0.119 0.000 0.984 128 R CA -0.751 55.161 56.100 -0.314 0.000 0.999 128 R CB 0.147 30.180 30.300 -0.445 0.000 1.114 128 R HN 0.437 nan 8.270 nan 0.000 0.493 129 N N 0.351 119.022 118.700 -0.049 0.000 2.412 129 N HA 0.087 4.827 4.740 -0.000 0.000 0.258 129 N C 0.660 176.147 175.510 -0.039 0.000 1.236 129 N CA 1.941 54.977 53.050 -0.023 0.000 0.882 129 N CB 0.554 39.042 38.487 0.003 0.000 1.066 129 N HN 0.706 nan 8.380 nan 0.000 0.465 130 G N 1.732 110.513 108.800 -0.032 0.000 2.175 130 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 130 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 130 G C -0.204 174.670 174.900 -0.044 0.000 0.982 130 G CA 0.101 45.181 45.100 -0.033 0.000 0.641 130 G HN 0.655 nan 8.290 nan 0.000 0.527 131 D N 0.918 121.284 120.400 -0.057 0.000 2.360 131 D HA 0.517 5.157 4.640 -0.000 0.000 0.242 131 D C 1.196 177.473 176.300 -0.039 0.000 1.184 131 D CA 0.654 54.618 54.000 -0.060 0.000 0.930 131 D CB 1.102 41.853 40.800 -0.082 0.000 1.161 131 D HN 0.536 nan 8.370 nan 0.000 0.447 132 S N 0.236 115.915 115.700 -0.034 0.000 2.580 132 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 132 S C 0.358 174.946 174.600 -0.021 0.000 1.329 132 S CA -0.702 57.484 58.200 -0.023 0.000 1.036 132 S CB 0.834 64.022 63.200 -0.020 0.000 0.919 132 S HN 0.521 nan 8.310 nan 0.000 0.515 133 R N 0.534 121.026 120.500 -0.013 0.000 3.422 133 R HA -0.131 4.208 4.340 -0.000 0.000 0.267 133 R C 0.796 177.092 176.300 -0.007 0.000 1.074 133 R CA 0.560 56.656 56.100 -0.008 0.000 0.718 133 R CB -2.468 27.827 30.300 -0.007 0.000 1.157 133 R HN 0.577 nan 8.270 nan 0.000 0.440 134 V N 0.321 120.230 119.914 -0.008 0.000 2.252 134 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 134 V C 2.327 178.426 176.094 0.010 0.000 1.056 134 V CA 2.453 64.750 62.300 -0.005 0.000 1.022 134 V CB -0.224 31.596 31.823 -0.004 0.000 0.641 134 V HN 0.469 nan 8.190 nan 0.000 0.445 135 E N -0.174 120.035 120.200 0.016 0.000 2.106 135 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 135 E C 2.324 178.944 176.600 0.034 0.000 0.984 135 E CA 1.085 57.503 56.400 0.031 0.000 0.806 135 E CB -0.491 29.226 29.700 0.029 0.000 0.750 135 E HN 0.663 nan 8.360 nan 0.000 0.458 136 G N 1.986 110.798 108.800 0.021 0.000 2.446 136 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 136 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 136 G C 1.526 176.436 174.900 0.016 0.000 1.168 136 G CA 0.886 45.998 45.100 0.019 0.000 0.771 136 G HN 0.133 nan 8.290 nan 0.000 0.551 137 K N -0.678 119.725 120.400 0.005 0.000 2.031 137 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 137 K C 2.370 178.960 176.600 -0.018 0.000 1.049 137 K CA 0.621 56.902 56.287 -0.010 0.000 0.939 137 K CB -0.354 32.133 32.500 -0.021 0.000 0.717 137 K HN 0.167 nan 8.250 nan 0.000 0.438 138 L N 1.558 122.779 121.223 -0.003 0.000 1.989 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 138 L C 2.214 179.115 176.870 0.051 0.000 1.071 138 L CA 1.676 56.511 54.840 -0.008 0.000 0.749 138 L CB -0.811 41.287 42.059 0.065 0.000 0.890 138 L HN 0.274 nan 8.230 nan 0.000 0.431 139 c N -0.228 118.444 118.600 0.121 0.000 2.413 139 c HA -0.158 4.412 4.570 -0.000 0.000 0.276 139 c C 2.558 176.713 174.090 0.108 0.000 1.248 139 c CA 0.980 57.409 56.329 0.167 0.000 1.742 139 c CB -1.274 41.300 42.510 0.106 0.000 2.017 139 c HN 0.616 nan 8.230 nan 0.000 0.481 140 N N 0.683 119.409 118.700 0.042 0.000 2.166 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 140 N C 1.676 177.178 175.510 -0.014 0.000 1.019 140 N CA 0.975 54.036 53.050 0.018 0.000 0.856 140 N CB -0.553 37.936 38.487 0.004 0.000 0.993 140 N HN 0.345 nan 8.380 nan 0.000 0.426 141 V N 0.599 120.465 119.914 -0.081 0.000 2.295 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 141 V C 1.701 177.688 176.094 -0.178 0.000 1.049 141 V CA 1.416 63.609 62.300 -0.178 0.000 1.024 141 V CB -0.662 30.976 31.823 -0.308 0.000 0.648 141 V HN 0.221 nan 8.190 nan 0.000 0.447 142 Y N 0.454 120.747 120.300 -0.012 0.000 2.274 142 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 142 Y C 2.465 178.359 175.900 -0.011 0.000 1.145 142 Y CA 1.801 59.892 58.100 -0.016 0.000 1.203 142 Y CB -0.430 38.023 38.460 -0.013 0.000 0.984 142 Y HN 0.213 nan 8.280 nan 0.000 0.533 143 K N 0.079 120.558 120.400 0.131 0.000 2.062 143 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 143 K C 2.320 178.948 176.600 0.046 0.000 1.051 143 K CA 1.010 57.345 56.287 0.079 0.000 0.941 143 K CB -0.233 32.302 32.500 0.059 0.000 0.719 143 K HN 0.206 nan 8.250 nan 0.000 0.440 144 A N 1.496 124.329 122.820 0.021 0.000 1.877 144 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 144 A C 2.080 179.665 177.584 0.002 0.000 1.186 144 A CA 1.543 53.581 52.037 0.002 0.000 0.620 144 A CB -0.647 18.340 19.000 -0.022 0.000 0.822 144 A HN 0.344 nan 8.150 nan 0.000 0.443 145 I N -0.149 120.424 120.570 0.005 0.000 2.118 145 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 145 I C 2.900 179.035 176.117 0.031 0.000 1.070 145 I CA 1.378 62.688 61.300 0.017 0.000 1.327 145 I CB -0.335 37.694 38.000 0.047 0.000 1.034 145 I HN 0.361 nan 8.210 nan 0.000 0.405 146 A N 0.256 123.107 122.820 0.051 0.000 2.067 146 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 146 A C 2.136 179.734 177.584 0.023 0.000 1.158 146 A CA 1.219 53.279 52.037 0.038 0.000 0.661 146 A CB -0.426 18.601 19.000 0.045 0.000 0.801 146 A HN 0.367 nan 8.150 nan 0.000 0.452 147 K N -0.756 119.657 120.400 0.021 0.000 2.504 147 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 147 K C 0.139 176.744 176.600 0.009 0.000 1.036 147 K CA -0.114 56.181 56.287 0.014 0.000 0.984 147 K CB -0.416 32.093 32.500 0.014 0.000 0.788 147 K HN 0.504 nan 8.250 nan 0.000 0.488 148 C N 2.356 121.660 119.300 0.006 0.000 2.700 148 C HA 0.093 4.553 4.460 -0.000 0.000 0.397 148 C C 0.480 175.470 174.990 0.000 0.000 1.301 148 C CA -0.905 58.114 59.018 0.000 0.000 2.219 148 C CB 0.118 27.855 27.740 -0.005 0.000 2.699 148 C HN 0.374 nan 8.230 nan 0.000 0.669 149 D N 0.374 120.771 120.400 -0.004 0.000 2.225 149 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 149 D C 0.608 176.904 176.300 -0.007 0.000 1.052 149 D CA 1.072 55.069 54.000 -0.005 0.000 0.909 149 D CB 1.087 41.881 40.800 -0.010 0.000 1.186 149 D HN 1.038 nan 8.370 nan 0.000 0.431 150 G N 1.146 109.944 108.800 -0.002 0.000 2.642 150 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 150 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 150 G C -0.244 174.657 174.900 0.001 0.000 1.338 150 G CA -0.380 44.721 45.100 0.001 0.000 0.883 150 G HN 0.644 nan 8.290 nan 0.000 0.570 151 K N 0.129 120.530 120.400 0.001 0.000 2.312 151 K HA 0.539 4.859 4.320 -0.000 0.000 0.287 151 K C 0.086 176.680 176.600 -0.010 0.000 1.062 151 K CA -0.389 55.896 56.287 -0.004 0.000 0.934 151 K CB 0.028 32.525 32.500 -0.004 0.000 1.027 151 K HN 0.414 nan 8.250 nan 0.000 0.478 152 I N 5.378 125.943 120.570 -0.008 0.000 2.377 152 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 152 I C -0.803 175.316 176.117 0.003 0.000 0.987 152 I CA -1.164 60.133 61.300 -0.004 0.000 1.185 152 I CB 1.490 39.492 38.000 0.003 0.000 1.341 152 I HN 0.479 nan 8.210 nan 0.000 0.455 153 L N 6.293 127.523 121.223 0.013 0.000 2.333 153 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 153 L C -0.419 176.559 176.870 0.181 0.000 1.004 153 L CA 0.272 55.154 54.840 0.069 0.000 0.820 153 L CB 1.768 43.814 42.059 -0.022 0.000 1.247 153 L HN 0.616 nan 8.230 nan 0.000 0.416 154 T N 6.262 120.951 114.554 0.226 0.000 2.909 154 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 154 T C -2.922 171.607 174.700 -0.285 0.000 1.073 154 T CA -1.580 60.580 62.100 0.099 0.000 0.999 154 T CB 1.933 70.823 68.868 0.036 0.000 1.098 154 T HN 0.490 nan 8.240 nan 0.000 0.477 155 P HA 0.396 nan 4.420 nan 0.000 0.282 155 P C -0.617 176.471 177.300 -0.354 0.000 1.287 155 P CA -0.680 61.847 63.100 -0.955 0.000 0.792 155 P CB 0.855 32.076 31.700 -0.799 0.000 1.163 156 L N 0.785 121.846 121.223 -0.269 0.000 2.313 156 L HA 0.217 4.556 4.340 -0.000 0.000 0.282 156 L C 0.783 177.619 176.870 -0.056 0.000 1.092 156 L CA -0.747 54.065 54.840 -0.046 0.000 0.831 156 L CB -0.096 41.942 42.059 -0.034 0.000 1.159 156 L HN 0.187 nan 8.230 nan 0.000 0.442 157 I N 2.974 123.551 120.570 0.012 0.000 2.588 157 I HA -0.008 4.162 4.170 -0.000 0.000 0.283 157 I C 1.341 177.446 176.117 -0.021 0.000 1.119 157 I CA 0.677 61.918 61.300 -0.098 0.000 1.419 157 I CB 1.054 38.885 38.000 -0.282 0.000 1.394 157 I HN 0.853 nan 8.210 nan 0.000 0.562 158 S N 2.218 117.909 115.700 -0.014 0.000 2.765 158 S HA -0.105 4.365 4.470 -0.000 0.000 0.266 158 S C 0.175 174.824 174.600 0.081 0.000 1.302 158 S CA 0.466 58.744 58.200 0.131 0.000 1.274 158 S CB -1.026 62.272 63.200 0.163 0.000 1.559 158 S HN 0.430 nan 8.310 nan 0.000 0.658 159 V N 1.365 121.274 119.914 -0.009 0.000 2.546 159 V HA 0.672 4.792 4.120 -0.000 0.000 0.284 159 V C 1.295 177.363 176.094 -0.044 0.000 1.050 159 V CA 0.895 63.184 62.300 -0.019 0.000 0.981 159 V CB 0.753 32.550 31.823 -0.044 0.000 0.990 159 V HN 1.006 nan 8.190 nan 0.000 0.474 160 G N 4.458 113.250 108.800 -0.013 0.000 2.964 160 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.229 160 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.229 160 G C 0.565 175.478 174.900 0.020 0.000 1.395 160 G CA 0.229 45.319 45.100 -0.016 0.000 1.060 160 G HN 1.123 nan 8.290 nan 0.000 0.568 161 I N -1.724 118.843 120.570 -0.005 0.000 2.761 161 I HA 0.346 4.516 4.170 -0.000 0.000 0.261 161 I C 2.189 178.473 176.117 0.278 0.000 1.198 161 I CA 1.326 62.679 61.300 0.089 0.000 1.482 161 I CB -0.284 37.754 38.000 0.064 0.000 1.100 161 I HN 0.170 nan 8.210 nan 0.000 0.445 162 F N 2.049 121.992 119.950 -0.011 0.000 2.710 162 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 162 F C 1.296 177.087 175.800 -0.015 0.000 1.137 162 F CA -0.290 57.700 58.000 -0.016 0.000 1.444 162 F CB -0.702 38.284 39.000 -0.025 0.000 1.111 162 F HN 0.157 nan 8.300 nan 0.000 0.580 163 K N -0.469 120.032 120.400 0.169 0.000 3.209 163 K HA -0.163 4.157 4.320 -0.000 0.000 0.289 163 K C -0.198 176.438 176.600 0.061 0.000 1.191 163 K CA 0.125 56.462 56.287 0.084 0.000 0.851 163 K CB -2.029 30.509 32.500 0.063 0.000 1.242 163 K HN -0.010 nan 8.250 nan 0.000 0.480 164 V N 1.678 121.636 119.914 0.074 0.000 2.614 164 V HA 0.045 4.165 4.120 -0.000 0.000 0.291 164 V C 0.991 177.099 176.094 0.023 0.000 1.049 164 V CA -0.300 62.027 62.300 0.044 0.000 1.038 164 V CB 1.390 33.245 31.823 0.055 0.000 0.980 164 V HN 0.155 nan 8.190 nan 0.000 0.481 165 K N 2.964 123.369 120.400 0.009 0.000 2.489 165 K HA 0.027 4.347 4.320 -0.000 0.000 0.278 165 K C 1.142 177.726 176.600 -0.027 0.000 1.000 165 K CA -0.051 56.232 56.287 -0.007 0.000 1.012 165 K CB 0.370 32.865 32.500 -0.008 0.000 0.903 165 K HN 0.675 nan 8.250 nan 0.000 0.485 166 L N 3.745 124.941 121.223 -0.045 0.000 2.043 166 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 166 L C 1.518 178.301 176.870 -0.144 0.000 1.075 166 L CA 1.789 56.581 54.840 -0.080 0.000 0.752 166 L CB -0.040 41.967 42.059 -0.085 0.000 0.891 166 L HN 0.771 nan 8.230 nan 0.000 0.432 167 E N -0.994 119.118 120.200 -0.148 0.000 2.150 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 167 E C 2.106 178.604 176.600 -0.170 0.000 0.985 167 E CA 1.205 57.462 56.400 -0.238 0.000 0.814 167 E CB -0.129 29.533 29.700 -0.064 0.000 0.752 167 E HN 0.339 nan 8.360 nan 0.000 0.466 168 V N 0.306 120.176 119.914 -0.073 0.000 2.358 168 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 168 V C 2.318 178.399 176.094 -0.021 0.000 1.047 168 V CA 1.931 64.213 62.300 -0.030 0.000 1.035 168 V CB -0.494 31.328 31.823 -0.001 0.000 0.658 168 V HN 0.306 nan 8.190 nan 0.000 0.452 169 S N -0.232 115.460 115.700 -0.015 0.000 2.355 169 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 169 S C 1.962 176.544 174.600 -0.030 0.000 1.031 169 S CA 1.808 60.050 58.200 0.068 0.000 0.993 169 S CB -0.320 62.932 63.200 0.085 0.000 0.859 169 S HN 0.424 nan 8.310 nan 0.000 0.453 170 L N 2.015 123.136 121.223 -0.170 0.000 2.046 170 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 170 L C 2.445 179.126 176.870 -0.315 0.000 1.077 170 L CA 2.308 56.963 54.840 -0.308 0.000 0.747 170 L CB -1.187 40.541 42.059 -0.553 0.000 0.896 170 L HN 0.316 nan 8.230 nan 0.000 0.432 171 Q N -0.645 118.996 119.800 -0.265 0.000 2.096 171 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 171 Q C 2.382 178.342 176.000 -0.068 0.000 0.982 171 Q CA 2.484 58.227 55.803 -0.099 0.000 0.850 171 Q CB -1.135 27.603 28.738 -0.001 0.000 0.901 171 Q HN 0.655 nan 8.270 nan 0.000 0.422 172 c N -0.286 118.281 118.600 -0.055 0.000 2.425 172 c HA -0.088 4.482 4.570 -0.000 0.000 0.277 172 c C 2.686 176.676 174.090 -0.167 0.000 1.280 172 c CA 0.902 57.226 56.329 -0.010 0.000 1.744 172 c CB -1.272 41.327 42.510 0.148 0.000 1.989 172 c HN 0.692 nan 8.230 nan 0.000 0.491 173 L N -0.037 120.876 121.223 -0.517 0.000 2.017 173 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 173 L C 2.380 179.066 176.870 -0.307 0.000 1.073 173 L CA 1.728 56.047 54.840 -0.869 0.000 0.745 173 L CB -0.360 41.086 42.059 -1.022 0.000 0.894 173 L HN 0.328 nan 8.230 nan 0.000 0.432 174 L N 0.085 121.220 121.223 -0.147 0.000 2.083 174 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 174 L C 2.691 179.571 176.870 0.017 0.000 1.083 174 L CA 1.743 56.590 54.840 0.011 0.000 0.752 174 L CB -0.526 41.601 42.059 0.114 0.000 0.899 174 L HN 0.326 nan 8.230 nan 0.000 0.433 175 K N -0.622 119.778 120.400 0.001 0.000 2.155 175 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 175 K C 1.793 178.403 176.600 0.017 0.000 1.052 175 K CA 1.607 57.907 56.287 0.022 0.000 0.948 175 K CB 0.107 32.622 32.500 0.025 0.000 0.728 175 K HN 0.181 nan 8.250 nan 0.000 0.448 176 T N 0.035 114.589 114.554 0.000 0.000 2.983 176 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 176 T C 0.348 175.059 174.700 0.018 0.000 1.037 176 T CA 0.365 62.480 62.100 0.025 0.000 1.142 176 T CB 0.427 69.335 68.868 0.066 0.000 0.876 176 T HN -0.087 nan 8.240 nan 0.000 0.455 177 V N 3.930 123.836 119.914 -0.013 0.000 2.221 177 V HA 0.204 4.324 4.120 -0.000 0.000 0.258 177 V C 1.373 177.467 176.094 0.001 0.000 1.179 177 V CA 0.054 62.352 62.300 -0.005 0.000 1.022 177 V CB -0.260 31.544 31.823 -0.032 0.000 1.228 177 V HN 0.606 nan 8.190 nan 0.000 0.487 178 T N -1.730 112.832 114.554 0.013 0.000 3.014 178 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 178 T C 0.644 175.354 174.700 0.016 0.000 1.060 178 T CA 0.248 62.359 62.100 0.019 0.000 1.040 178 T CB 0.258 69.140 68.868 0.024 0.000 0.971 178 T HN 0.446 nan 8.240 nan 0.000 0.497 179 D N 0.745 121.152 120.400 0.012 0.000 2.952 179 D HA 0.347 4.986 4.640 -0.000 0.000 0.373 179 D C -0.572 175.732 176.300 0.005 0.000 1.360 179 D CA -0.437 53.568 54.000 0.009 0.000 0.788 179 D CB 0.499 41.305 40.800 0.010 0.000 1.192 179 D HN 0.144 nan 8.370 nan 0.000 0.462 180 R N 0.722 121.223 120.500 0.001 0.000 2.510 180 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 180 R C -1.370 174.924 176.300 -0.010 0.000 1.084 180 R CA -0.553 55.546 56.100 -0.001 0.000 0.934 180 R CB 0.639 30.941 30.300 0.003 0.000 1.201 180 R HN -0.167 nan 8.270 nan 0.000 0.431 181 D N 3.187 123.582 120.400 -0.009 0.000 2.525 181 D HA 0.140 4.780 4.640 -0.000 0.000 0.235 181 D C -0.501 175.786 176.300 -0.022 0.000 1.137 181 D CA 0.746 54.737 54.000 -0.015 0.000 0.868 181 D CB 0.739 41.536 40.800 -0.006 0.000 1.180 181 D HN 0.349 nan 8.370 nan 0.000 0.465 182 L N 2.644 123.843 121.223 -0.041 0.000 2.565 182 L HA 0.269 4.609 4.340 -0.000 0.000 0.261 182 L C -1.607 175.214 176.870 -0.082 0.000 0.932 182 L CA -0.543 54.263 54.840 -0.057 0.000 0.878 182 L CB 1.832 43.842 42.059 -0.081 0.000 1.333 182 L HN 0.197 nan 8.230 nan 0.000 0.409 183 N N 4.146 122.826 118.700 -0.033 0.000 2.392 183 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 183 N C -1.295 174.222 175.510 0.012 0.000 1.003 183 N CA -0.408 52.658 53.050 0.028 0.000 0.892 183 N CB 2.746 41.283 38.487 0.083 0.000 1.193 183 N HN 0.331 nan 8.380 nan 0.000 0.487 184 V N 3.035 122.898 119.914 -0.086 0.000 2.555 184 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 184 V C -0.436 175.747 176.094 0.148 0.000 1.038 184 V CA -0.810 61.417 62.300 -0.120 0.000 0.887 184 V CB 0.905 32.439 31.823 -0.482 0.000 0.991 184 V HN 0.559 nan 8.190 nan 0.000 0.434 185 F N 3.958 123.944 119.950 0.060 0.000 2.561 185 F HA 0.978 5.504 4.527 -0.000 0.000 0.321 185 F C -0.467 175.387 175.800 0.089 0.000 1.065 185 F CA -1.174 56.910 58.000 0.139 0.000 0.934 185 F CB 1.769 40.827 39.000 0.096 0.000 1.215 185 F HN 0.397 nan 8.300 nan 0.000 0.471 186 V N -0.272 119.831 119.914 0.314 0.000 3.102 186 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 186 V C -0.928 175.344 176.094 0.297 0.000 1.135 186 V CA -0.635 61.734 62.300 0.116 0.000 1.022 186 V CB 1.656 33.570 31.823 0.151 0.000 1.056 186 V HN 0.913 nan 8.190 nan 0.000 0.436 187 Y N 0.965 121.388 120.300 0.205 0.000 2.389 187 Y HA 0.282 4.832 4.550 -0.000 0.000 0.292 187 Y C 1.717 177.680 175.900 0.105 0.000 1.117 187 Y CA 0.669 58.871 58.100 0.170 0.000 1.195 187 Y CB -0.135 38.407 38.460 0.136 0.000 1.076 187 Y HN 0.928 nan 8.280 nan 0.000 0.548 188 T N -2.907 111.779 114.554 0.220 0.000 2.940 188 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 188 T C 0.546 175.263 174.700 0.028 0.000 1.033 188 T CA -0.690 61.479 62.100 0.114 0.000 1.033 188 T CB 2.031 70.953 68.868 0.090 0.000 1.079 188 T HN -0.135 nan 8.240 nan 0.000 0.496 189 D N 0.907 121.306 120.400 -0.002 0.000 2.104 189 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 189 D C 2.102 178.356 176.300 -0.076 0.000 0.994 189 D CA 1.618 55.582 54.000 -0.060 0.000 0.830 189 D CB -0.243 40.535 40.800 -0.036 0.000 0.959 189 D HN 0.659 nan 8.370 nan 0.000 0.452 190 Q N 0.818 120.596 119.800 -0.036 0.000 2.077 190 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 190 Q C 2.065 178.037 176.000 -0.046 0.000 0.989 190 Q CA 1.392 57.174 55.803 -0.034 0.000 0.853 190 Q CB -0.357 28.374 28.738 -0.012 0.000 0.907 190 Q HN 0.472 nan 8.270 nan 0.000 0.418 191 E N 0.046 120.226 120.200 -0.034 0.000 2.150 191 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 191 E C 2.007 178.567 176.600 -0.067 0.000 0.985 191 E CA 0.583 56.965 56.400 -0.030 0.000 0.814 191 E CB -0.103 29.599 29.700 0.004 0.000 0.752 191 E HN 0.245 nan 8.360 nan 0.000 0.466 192 R N 0.974 121.372 120.500 -0.171 0.000 2.070 192 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 192 R C 2.228 178.354 176.300 -0.291 0.000 1.137 192 R CA 1.366 57.184 56.100 -0.470 0.000 0.945 192 R CB -0.252 29.580 30.300 -0.779 0.000 0.845 192 R HN 0.038 nan 8.270 nan 0.000 0.430 193 V N 0.781 120.584 119.914 -0.185 0.000 2.255 193 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 193 V C 2.273 178.329 176.094 -0.064 0.000 1.051 193 V CA 2.435 64.673 62.300 -0.104 0.000 1.018 193 V CB -0.823 30.956 31.823 -0.072 0.000 0.641 193 V HN 0.494 nan 8.190 nan 0.000 0.445 194 T N 0.069 114.589 114.554 -0.058 0.000 2.778 194 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 194 T C 1.723 176.393 174.700 -0.050 0.000 1.050 194 T CA 1.873 63.946 62.100 -0.045 0.000 1.137 194 T CB -0.296 68.543 68.868 -0.049 0.000 0.860 194 T HN 0.392 nan 8.240 nan 0.000 0.468 195 I N 0.083 120.623 120.570 -0.051 0.000 2.703 195 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 195 I C 2.510 178.630 176.117 0.005 0.000 1.151 195 I CA 0.835 62.087 61.300 -0.081 0.000 1.470 195 I CB -0.136 37.872 38.000 0.014 0.000 1.112 195 I HN 0.247 nan 8.210 nan 0.000 0.437 196 E N 0.926 121.153 120.200 0.045 0.000 2.047 196 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 196 E C 1.825 178.440 176.600 0.025 0.000 0.987 196 E CA 1.130 57.566 56.400 0.059 0.000 0.799 196 E CB -0.059 29.680 29.700 0.066 0.000 0.752 196 E HN 0.412 nan 8.360 nan 0.000 0.449 197 N N 0.887 119.587 118.700 0.001 0.000 2.061 197 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 197 N C 1.634 177.114 175.510 -0.050 0.000 1.030 197 N CA 1.006 54.045 53.050 -0.018 0.000 0.856 197 N CB -0.654 37.822 38.487 -0.019 0.000 1.023 197 N HN 0.141 nan 8.380 nan 0.000 0.424 198 F N 0.570 120.382 119.950 -0.230 0.000 2.115 198 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 198 F C 1.768 177.321 175.800 -0.411 0.000 1.092 198 F CA 1.473 59.256 58.000 -0.361 0.000 1.245 198 F CB -0.260 38.422 39.000 -0.530 0.000 0.995 198 F HN -0.082 nan 8.300 nan 0.000 0.481 199 F N 0.175 120.015 119.950 -0.183 0.000 2.335 199 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 199 F C 2.008 177.686 175.800 -0.203 0.000 1.091 199 F CA 0.708 58.526 58.000 -0.303 0.000 1.399 199 F CB -0.743 37.912 39.000 -0.575 0.000 1.067 199 F HN -0.040 nan 8.300 nan 0.000 0.520 200 N N 0.117 118.835 118.700 0.030 0.000 2.218 200 N HA 0.105 4.845 4.740 -0.000 0.000 0.231 200 N C 1.369 176.859 175.510 -0.033 0.000 1.036 200 N CA 0.787 53.858 53.050 0.034 0.000 1.139 200 N CB -1.321 37.203 38.487 0.061 0.000 1.456 200 N HN 0.110 nan 8.380 nan 0.000 0.608 201 G N 0.000 108.780 108.800 -0.033 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 45.069 45.100 -0.052 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925