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 3jzt_1_A DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN 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 0.000 176.324 176.300 0.039 0.000 2.045 34 D CA 0.000 54.027 54.000 0.046 0.000 0.868 34 D CB 0.000 40.828 40.800 0.047 0.000 0.688 35 L N 2.002 123.253 121.223 0.046 0.000 2.276 35 L HA 0.351 4.691 4.340 0.000 0.000 0.194 35 L C 0.363 177.217 176.870 -0.027 0.000 1.099 35 L CA 0.785 55.614 54.840 -0.018 0.000 0.800 35 L CB 0.239 42.230 42.059 -0.113 0.000 0.994 35 L HN 0.433 nan 8.230 nan 0.000 0.475 36 I N 2.232 122.812 120.570 0.015 0.000 2.297 36 I HA 0.271 4.441 4.170 0.000 0.000 0.291 36 I C -0.521 175.764 176.117 0.279 0.000 1.033 36 I CA -0.298 61.056 61.300 0.090 0.000 1.253 36 I CB 0.375 38.407 38.000 0.054 0.000 1.396 36 I HN 0.085 nan 8.210 nan 0.000 0.476 37 L N 8.262 129.606 121.223 0.202 0.000 2.331 37 L HA 0.562 4.902 4.340 0.000 0.000 0.275 37 L C -2.077 174.767 176.870 -0.044 0.000 1.022 37 L CA -1.837 53.079 54.840 0.128 0.000 0.812 37 L CB 1.463 43.549 42.059 0.046 0.000 1.257 37 L HN 0.349 nan 8.230 nan 0.000 0.435 38 P HA 0.024 nan 4.420 nan 0.000 0.271 38 P C -0.138 177.004 177.300 -0.264 0.000 1.218 38 P CA -0.095 62.520 63.100 -0.807 0.000 0.780 38 P CB 0.495 31.642 31.700 -0.922 0.000 0.901 39 F N 0.170 120.047 119.950 -0.122 0.000 2.721 39 F HA 0.453 4.980 4.527 0.000 0.000 0.301 39 F C -0.129 175.725 175.800 0.091 0.000 1.096 39 F CA -0.532 57.471 58.000 0.004 0.000 1.308 39 F CB 0.055 39.089 39.000 0.057 0.000 1.086 39 F HN 0.165 nan 8.300 nan 0.000 0.587 40 Y N 1.264 121.043 120.300 -0.869 0.000 2.581 40 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 40 Y C -1.490 174.157 175.900 -0.421 0.000 1.108 40 Y CA -1.772 55.986 58.100 -0.569 0.000 1.033 40 Y CB 1.496 39.563 38.460 -0.655 0.000 1.318 40 Y HN -0.089 nan 8.280 nan 0.000 0.459 41 K N 3.207 123.123 120.400 -0.808 0.000 2.471 41 K HA 0.879 5.199 4.320 0.000 0.000 0.252 41 K C -1.960 174.330 176.600 -0.517 0.000 0.938 41 K CA -0.742 55.272 56.287 -0.455 0.000 0.796 41 K CB 1.639 33.908 32.500 -0.385 0.000 1.161 41 K HN 0.696 nan 8.250 nan 0.000 0.425 42 A N 3.567 126.305 122.820 -0.138 0.000 2.569 42 A HA 0.659 4.979 4.320 0.000 0.000 0.282 42 A C 0.256 177.864 177.584 0.038 0.000 1.165 42 A CA 0.048 52.050 52.037 -0.059 0.000 0.747 42 A CB 0.531 19.497 19.000 -0.056 0.000 1.215 42 A HN 1.022 nan 8.150 nan 0.000 0.431 43 G N 2.369 111.170 108.800 0.001 0.000 2.550 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.277 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.277 43 G C 0.699 175.589 174.900 -0.016 0.000 1.190 43 G CA 0.702 45.808 45.100 0.010 0.000 0.971 43 G HN 0.868 nan 8.290 nan 0.000 0.559 44 K N -0.158 120.238 120.400 -0.008 0.000 2.404 44 K HA 0.375 4.695 4.320 0.000 0.000 0.194 44 K C 0.759 177.336 176.600 -0.038 0.000 1.023 44 K CA 0.239 56.513 56.287 -0.023 0.000 1.094 44 K CB 0.654 33.146 32.500 -0.013 0.000 0.841 44 K HN 0.328 nan 8.250 nan 0.000 0.523 45 V N 2.265 122.155 119.914 -0.040 0.000 2.529 45 V HA 0.007 4.127 4.120 0.000 0.000 0.292 45 V C 0.148 176.148 176.094 -0.157 0.000 1.028 45 V CA 0.079 62.303 62.300 -0.126 0.000 1.074 45 V CB 0.997 32.764 31.823 -0.093 0.000 0.958 45 V HN 0.093 nan 8.190 nan 0.000 0.481 46 S N 4.649 120.199 115.700 -0.250 0.000 2.536 46 S HA 0.786 5.257 4.470 0.000 0.000 0.298 46 S C -0.865 173.498 174.600 -0.394 0.000 1.083 46 S CA -0.416 57.639 58.200 -0.242 0.000 0.995 46 S CB 1.434 64.537 63.200 -0.163 0.000 1.058 46 S HN 0.442 nan 8.310 nan 0.000 0.488 47 F N 1.665 121.384 119.950 -0.384 0.000 2.482 47 F HA 0.564 5.091 4.527 0.000 0.000 0.331 47 F C -0.648 174.957 175.800 -0.325 0.000 1.115 47 F CA -0.612 57.207 58.000 -0.300 0.000 0.955 47 F CB 1.208 39.816 39.000 -0.652 0.000 1.136 47 F HN 0.495 nan 8.300 nan 0.000 0.452 48 Y N 1.532 122.036 120.300 0.340 0.000 2.462 48 Y HA 0.404 4.954 4.550 0.000 0.000 0.346 48 Y C -0.258 175.994 175.900 0.586 0.000 0.976 48 Y CA -0.914 57.457 58.100 0.451 0.000 1.044 48 Y CB 2.134 40.747 38.460 0.255 0.000 1.230 48 Y HN 0.495 nan 8.280 nan 0.000 0.455 49 Q N 1.592 121.763 119.800 0.618 0.000 2.241 49 Q HA 0.789 5.129 4.340 0.000 0.000 0.262 49 Q C -0.498 175.688 176.000 0.310 0.000 1.014 49 Q CA -0.465 55.548 55.803 0.350 0.000 0.885 49 Q CB 2.237 31.011 28.738 0.061 0.000 1.311 49 Q HN 0.973 nan 8.270 nan 0.000 0.461 50 G N 1.854 110.830 108.800 0.294 0.000 2.351 50 G HA2 -0.017 3.943 3.960 0.000 0.000 0.353 50 G HA3 -0.017 3.943 3.960 0.000 0.000 0.353 50 G C -1.671 173.376 174.900 0.245 0.000 1.358 50 G CA -0.828 44.400 45.100 0.213 0.000 0.995 50 G HN 0.643 nan 8.290 nan 0.000 0.611 51 D N -0.859 119.617 120.400 0.127 0.000 2.357 51 D HA 0.384 5.024 4.640 0.000 0.000 0.242 51 D C 1.574 177.930 176.300 0.094 0.000 1.153 51 D CA -0.456 53.595 54.000 0.084 0.000 0.918 51 D CB 1.421 42.233 40.800 0.020 0.000 1.181 51 D HN 0.322 nan 8.370 nan 0.000 0.435 52 L N 1.906 123.185 121.223 0.093 0.000 2.007 52 L HA -0.130 4.210 4.340 0.000 0.000 0.205 52 L C 1.672 178.431 176.870 -0.184 0.000 1.073 52 L CA 1.730 56.526 54.840 -0.073 0.000 0.744 52 L CB -0.744 41.284 42.059 -0.051 0.000 0.898 52 L HN 0.497 nan 8.230 nan 0.000 0.435 53 D N -0.803 119.530 120.400 -0.113 0.000 2.116 53 D HA -0.215 4.425 4.640 0.000 0.000 0.193 53 D C 2.023 178.303 176.300 -0.035 0.000 0.998 53 D CA 1.941 55.872 54.000 -0.116 0.000 0.836 53 D CB -1.213 39.679 40.800 0.154 0.000 0.951 53 D HN 0.287 nan 8.370 nan 0.000 0.449 54 V N 0.786 120.735 119.914 0.059 0.000 2.392 54 V HA -0.227 3.893 4.120 0.000 0.000 0.249 54 V C 2.810 179.007 176.094 0.172 0.000 1.059 54 V CA 1.291 63.707 62.300 0.194 0.000 1.051 54 V CB -0.648 31.262 31.823 0.146 0.000 0.658 54 V HN 0.213 nan 8.190 nan 0.000 0.455 55 L N -0.649 120.559 121.223 -0.025 0.000 1.988 55 L HA -0.144 4.196 4.340 0.000 0.000 0.207 55 L C 2.428 179.203 176.870 -0.159 0.000 1.071 55 L CA 1.782 56.548 54.840 -0.123 0.000 0.744 55 L CB -0.533 41.355 42.059 -0.286 0.000 0.893 55 L HN 0.227 nan 8.230 nan 0.000 0.433 56 I N 0.244 120.655 120.570 -0.266 0.000 2.185 56 I HA -0.372 3.799 4.170 0.000 0.000 0.246 56 I C 2.229 178.255 176.117 -0.152 0.000 1.088 56 I CA 1.898 63.028 61.300 -0.284 0.000 1.347 56 I CB -0.522 37.170 38.000 -0.513 0.000 1.041 56 I HN 0.388 nan 8.210 nan 0.000 0.415 57 N N 0.379 119.021 118.700 -0.097 0.000 2.244 57 N HA -0.139 4.602 4.740 0.000 0.000 0.183 57 N C 1.540 176.852 175.510 -0.331 0.000 1.016 57 N CA 1.480 54.421 53.050 -0.182 0.000 0.866 57 N CB 0.006 38.340 38.487 -0.255 0.000 0.980 57 N HN 0.228 nan 8.380 nan 0.000 0.430 58 F N -0.961 118.951 119.950 -0.064 0.000 2.653 58 F HA 0.339 4.866 4.527 0.000 0.000 0.288 58 F C 1.454 177.207 175.800 -0.077 0.000 1.121 58 F CA -0.078 57.891 58.000 -0.051 0.000 1.384 58 F CB 0.256 39.235 39.000 -0.035 0.000 1.115 58 F HN -0.038 nan 8.300 nan 0.000 0.599 59 L N -0.424 120.808 121.223 0.015 0.000 2.446 59 L HA 0.069 4.409 4.340 0.000 0.000 0.219 59 L C 0.036 176.862 176.870 -0.073 0.000 1.116 59 L CA 0.403 55.190 54.840 -0.089 0.000 0.844 59 L CB -0.383 41.523 42.059 -0.255 0.000 0.970 59 L HN 0.059 nan 8.230 nan 0.000 0.457 60 E N 0.408 120.565 120.200 -0.071 0.000 2.393 60 E HA -0.179 4.171 4.350 0.000 0.000 0.169 60 E C -2.200 174.373 176.600 -0.044 0.000 1.591 60 E CA -0.388 55.980 56.400 -0.054 0.000 0.661 60 E CB -0.751 28.926 29.700 -0.038 0.000 1.097 60 E HN 0.325 nan 8.360 nan 0.000 0.356 61 P HA 0.277 nan 4.420 nan 0.000 0.328 61 P C 0.069 177.368 177.300 -0.002 0.000 1.305 61 P CA -0.132 62.943 63.100 -0.041 0.000 0.745 61 P CB 0.871 32.527 31.700 -0.074 0.000 1.462 62 D N -2.414 117.987 120.400 0.002 0.000 2.123 62 D HA 0.134 4.775 4.640 0.000 0.000 0.323 62 D C -0.540 175.763 176.300 0.006 0.000 1.075 62 D CA 0.676 54.690 54.000 0.024 0.000 0.892 62 D CB 0.747 41.565 40.800 0.030 0.000 1.716 62 D HN -0.005 nan 8.370 nan 0.000 0.531 63 V N 2.442 122.354 119.914 -0.003 0.000 2.443 63 V HA 0.421 4.541 4.120 0.000 0.000 0.293 63 V C -0.882 175.203 176.094 -0.015 0.000 1.021 63 V CA -0.908 61.389 62.300 -0.005 0.000 0.848 63 V CB 2.416 34.240 31.823 0.001 0.000 0.998 63 V HN -0.035 nan 8.190 nan 0.000 0.424 64 L N 6.521 127.729 121.223 -0.024 0.000 2.262 64 L HA 0.603 4.943 4.340 0.000 0.000 0.288 64 L C -0.142 176.720 176.870 -0.014 0.000 1.035 64 L CA -0.077 54.743 54.840 -0.033 0.000 0.820 64 L CB 1.507 43.523 42.059 -0.071 0.000 1.204 64 L HN 0.484 nan 8.230 nan 0.000 0.424 65 V N 5.272 125.200 119.914 0.023 0.000 2.555 65 V HA 0.253 4.373 4.120 0.000 0.000 0.286 65 V C 0.240 176.346 176.094 0.019 0.000 1.044 65 V CA -0.414 61.892 62.300 0.009 0.000 1.026 65 V CB 1.075 32.914 31.823 0.027 0.000 0.981 65 V HN 0.909 nan 8.190 nan 0.000 0.480 66 N N 3.826 122.507 118.700 -0.032 0.000 2.399 66 N HA 0.540 5.280 4.740 0.000 0.000 0.295 66 N C -0.333 175.169 175.510 -0.014 0.000 1.048 66 N CA -0.385 52.652 53.050 -0.021 0.000 0.886 66 N CB 1.789 40.225 38.487 -0.086 0.000 1.185 66 N HN 0.779 nan 8.380 nan 0.000 0.487 67 A N 2.537 125.367 122.820 0.017 0.000 2.539 67 A HA 0.632 4.952 4.320 0.000 0.000 0.306 67 A C -0.085 177.544 177.584 0.075 0.000 1.392 67 A CA -0.403 51.658 52.037 0.040 0.000 1.060 67 A CB -0.989 18.037 19.000 0.043 0.000 1.134 67 A HN 0.807 nan 8.150 nan 0.000 0.542 68 A N 3.626 126.497 122.820 0.086 0.000 2.337 68 A HA 0.635 4.955 4.320 0.000 0.000 0.329 68 A C 0.051 177.714 177.584 0.132 0.000 1.146 68 A CA -0.930 51.167 52.037 0.099 0.000 0.800 68 A CB 0.525 19.595 19.000 0.116 0.000 1.220 68 A HN 0.918 nan 8.150 nan 0.000 0.472 69 N N 1.590 120.327 118.700 0.062 0.000 2.488 69 N HA 0.227 4.967 4.740 0.000 0.000 0.274 69 N C 0.843 176.388 175.510 0.058 0.000 1.111 69 N CA 0.079 53.205 53.050 0.126 0.000 0.974 69 N CB 1.274 39.740 38.487 -0.035 0.000 1.089 69 N HN 0.559 nan 8.380 nan 0.000 0.465 70 G N 0.894 109.749 108.800 0.093 0.000 2.559 70 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 70 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 70 G C 0.377 175.286 174.900 0.015 0.000 1.126 70 G CA 0.522 45.644 45.100 0.036 0.000 0.778 70 G HN 0.785 nan 8.290 nan 0.000 0.543 71 D N -0.388 120.016 120.400 0.007 0.000 2.342 71 D HA 0.104 4.744 4.640 0.000 0.000 0.221 71 D C 1.311 177.585 176.300 -0.045 0.000 1.101 71 D CA -0.641 53.361 54.000 0.004 0.000 0.837 71 D CB -0.132 40.677 40.800 0.016 0.000 0.938 71 D HN 0.218 nan 8.370 nan 0.000 0.508 72 L N -0.546 120.609 121.223 -0.114 0.000 4.406 72 L HA -0.227 4.113 4.340 0.000 0.000 0.406 72 L C -0.334 176.215 176.870 -0.535 0.000 1.133 72 L CA 0.182 54.848 54.840 -0.290 0.000 0.974 72 L CB -1.286 40.678 42.059 -0.157 0.000 2.152 72 L HN 0.276 nan 8.230 nan 0.000 0.736 73 R N 0.482 120.778 120.500 -0.340 0.000 2.438 73 R HA 0.256 4.596 4.340 0.000 0.000 0.287 73 R C 0.317 176.386 176.300 -0.386 0.000 1.077 73 R CA -0.396 55.524 56.100 -0.299 0.000 1.034 73 R CB 0.508 30.734 30.300 -0.123 0.000 0.993 73 R HN 0.121 nan 8.270 nan 0.000 0.459 74 H N 2.664 121.733 119.070 -0.001 0.000 2.508 74 H HA 0.135 4.691 4.556 0.000 0.000 0.224 74 H C 0.174 175.499 175.328 -0.006 0.000 1.723 74 H CA -0.334 55.710 56.048 -0.006 0.000 1.251 74 H CB -0.155 29.611 29.762 0.007 0.000 1.627 74 H HN 0.317 nan 8.280 nan 0.000 0.543 75 V N -1.184 118.754 119.914 0.041 0.000 2.837 75 V HA 0.889 5.009 4.120 0.000 0.000 0.310 75 V C 0.933 177.035 176.094 0.013 0.000 1.059 75 V CA -0.131 62.181 62.300 0.020 0.000 1.004 75 V CB 1.442 33.255 31.823 -0.018 0.000 1.045 75 V HN 0.748 nan 8.190 nan 0.000 0.465 76 G N 1.814 110.625 108.800 0.020 0.000 2.796 76 G HA2 0.159 4.119 3.960 0.000 0.000 0.571 76 G HA3 0.159 4.119 3.960 0.000 0.000 0.571 76 G C 0.693 175.635 174.900 0.070 0.000 1.370 76 G CA -0.176 44.938 45.100 0.024 0.000 0.856 76 G HN 1.892 nan 8.290 nan 0.000 0.538 77 G N -1.169 107.693 108.800 0.104 0.000 2.596 77 G HA2 -0.037 3.923 3.960 0.000 0.000 0.223 77 G HA3 -0.037 3.923 3.960 0.000 0.000 0.223 77 G C 1.711 176.788 174.900 0.296 0.000 1.120 77 G CA 2.904 48.134 45.100 0.217 0.000 0.752 77 G HN 1.436 nan 8.290 nan 0.000 0.596 78 V N 0.375 120.409 119.914 0.200 0.000 2.484 78 V HA 0.245 4.365 4.120 0.000 0.000 0.236 78 V C 3.118 179.288 176.094 0.126 0.000 1.062 78 V CA 1.481 63.897 62.300 0.193 0.000 1.081 78 V CB -0.619 31.277 31.823 0.122 0.000 0.751 78 V HN 0.429 nan 8.190 nan 0.000 0.484 79 A N 0.644 123.519 122.820 0.091 0.000 1.877 79 A HA -0.237 4.083 4.320 0.000 0.000 0.216 79 A C 2.325 179.957 177.584 0.079 0.000 1.186 79 A CA 2.062 54.143 52.037 0.073 0.000 0.620 79 A CB -0.643 18.449 19.000 0.154 0.000 0.822 79 A HN 0.474 nan 8.150 nan 0.000 0.443 80 R N -0.270 120.286 120.500 0.093 0.000 2.285 80 R HA 0.008 4.348 4.340 0.000 0.000 0.213 80 R C 1.854 178.201 176.300 0.079 0.000 1.068 80 R CA 1.190 57.341 56.100 0.085 0.000 1.004 80 R CB -0.293 30.047 30.300 0.066 0.000 0.873 80 R HN 0.438 nan 8.270 nan 0.000 0.467 81 A N 1.119 123.991 122.820 0.087 0.000 1.871 81 A HA 0.051 4.371 4.320 0.000 0.000 0.211 81 A C 2.059 179.695 177.584 0.086 0.000 1.207 81 A CA 0.622 52.713 52.037 0.091 0.000 0.620 81 A CB -0.237 18.839 19.000 0.127 0.000 0.860 81 A HN 0.284 nan 8.150 nan 0.000 0.450 82 I N -0.137 120.464 120.570 0.052 0.000 2.315 82 I HA -0.189 3.981 4.170 0.000 0.000 0.248 82 I C 2.175 178.338 176.117 0.076 0.000 1.117 82 I CA 1.574 62.895 61.300 0.035 0.000 1.404 82 I CB -0.368 37.614 38.000 -0.030 0.000 1.071 82 I HN 0.316 nan 8.210 nan 0.000 0.419 83 D N 0.998 121.417 120.400 0.032 0.000 2.078 83 D HA -0.152 4.488 4.640 0.000 0.000 0.193 83 D C 2.249 178.595 176.300 0.076 0.000 0.990 83 D CA 1.328 55.347 54.000 0.033 0.000 0.827 83 D CB -0.034 40.788 40.800 0.037 0.000 0.975 83 D HN 0.026 nan 8.370 nan 0.000 0.451 84 V N 0.397 120.363 119.914 0.086 0.000 2.278 84 V HA -0.271 3.849 4.120 0.000 0.000 0.251 84 V C 2.320 178.481 176.094 0.112 0.000 1.062 84 V CA 1.943 64.293 62.300 0.084 0.000 1.038 84 V CB -0.778 31.095 31.823 0.084 0.000 0.646 84 V HN 0.248 nan 8.190 nan 0.000 0.447 85 F N 1.932 121.879 119.950 -0.005 0.000 2.202 85 F HA -0.192 4.335 4.527 0.000 0.000 0.301 85 F C 2.289 178.081 175.800 -0.012 0.000 1.082 85 F CA 1.819 59.812 58.000 -0.012 0.000 1.313 85 F CB -0.332 38.657 39.000 -0.019 0.000 1.024 85 F HN 0.306 nan 8.300 nan 0.000 0.495 86 T N -2.312 112.327 114.554 0.141 0.000 3.272 86 T HA 0.345 4.695 4.350 0.000 0.000 0.250 86 T C 1.510 176.201 174.700 -0.016 0.000 1.082 86 T CA 0.303 62.428 62.100 0.041 0.000 0.968 86 T CB -0.571 68.354 68.868 0.094 0.000 1.015 86 T HN 0.567 nan 8.240 nan 0.000 0.563 87 G N 0.934 109.713 108.800 -0.036 0.000 2.175 87 G HA2 -0.007 3.953 3.960 0.000 0.000 0.265 87 G HA3 -0.007 3.953 3.960 0.000 0.000 0.265 87 G C 1.036 175.940 174.900 0.006 0.000 0.979 87 G CA 0.272 45.355 45.100 -0.029 0.000 0.663 87 G HN 1.824 nan 8.290 nan 0.000 0.533 88 G N -1.063 107.753 108.800 0.027 0.000 2.141 88 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 88 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 88 G C 1.116 176.047 174.900 0.051 0.000 0.984 88 G CA 1.320 46.446 45.100 0.044 0.000 0.660 88 G HN 0.759 nan 8.290 nan 0.000 0.525 89 K N -0.549 119.877 120.400 0.043 0.000 2.057 89 K HA -0.009 4.311 4.320 0.000 0.000 0.207 89 K C 2.570 179.218 176.600 0.081 0.000 1.049 89 K CA 1.519 57.837 56.287 0.051 0.000 0.931 89 K CB -0.242 32.282 32.500 0.041 0.000 0.714 89 K HN 0.473 nan 8.250 nan 0.000 0.440 90 L N 1.545 122.812 121.223 0.074 0.000 2.010 90 L HA -0.275 4.065 4.340 0.000 0.000 0.219 90 L C 2.105 179.066 176.870 0.151 0.000 1.077 90 L CA 2.116 57.002 54.840 0.075 0.000 0.773 90 L CB -1.104 40.901 42.059 -0.091 0.000 0.892 90 L HN 0.121 nan 8.230 nan 0.000 0.436 91 T N -0.533 114.112 114.554 0.152 0.000 2.777 91 T HA -0.186 4.164 4.350 0.000 0.000 0.266 91 T C 1.892 176.697 174.700 0.176 0.000 1.040 91 T CA 1.457 63.699 62.100 0.237 0.000 1.141 91 T CB -0.205 68.786 68.868 0.205 0.000 0.868 91 T HN 0.333 nan 8.240 nan 0.000 0.444 92 K N 0.875 121.347 120.400 0.119 0.000 2.034 92 K HA -0.176 4.144 4.320 0.000 0.000 0.214 92 K C 2.408 179.061 176.600 0.089 0.000 1.051 92 K CA 1.255 57.594 56.287 0.086 0.000 0.931 92 K CB -0.031 32.502 32.500 0.056 0.000 0.715 92 K HN 0.122 nan 8.250 nan 0.000 0.446 93 R N 0.267 120.824 120.500 0.095 0.000 2.152 93 R HA -0.047 4.293 4.340 0.000 0.000 0.232 93 R C 2.336 178.709 176.300 0.122 0.000 1.117 93 R CA 1.043 57.157 56.100 0.024 0.000 0.981 93 R CB -0.415 29.839 30.300 -0.077 0.000 0.870 93 R HN 0.215 nan 8.270 nan 0.000 0.451 94 S N 1.367 117.243 115.700 0.293 0.000 2.335 94 S HA -0.071 4.400 4.470 0.000 0.000 0.217 94 S C 1.756 176.525 174.600 0.281 0.000 1.032 94 S CA 1.040 59.475 58.200 0.392 0.000 0.985 94 S CB -0.068 63.376 63.200 0.405 0.000 0.896 94 S HN 0.295 nan 8.310 nan 0.000 0.445 95 K N 1.483 121.994 120.400 0.184 0.000 2.089 95 K HA -0.204 4.116 4.320 0.000 0.000 0.210 95 K C 2.149 178.819 176.600 0.117 0.000 1.048 95 K CA 1.624 57.989 56.287 0.129 0.000 0.926 95 K CB -0.238 32.313 32.500 0.086 0.000 0.714 95 K HN 0.432 nan 8.250 nan 0.000 0.448 96 E N 0.068 120.326 120.200 0.097 0.000 2.023 96 E HA -0.259 4.091 4.350 0.000 0.000 0.196 96 E C 1.966 178.598 176.600 0.054 0.000 1.003 96 E CA 1.614 58.042 56.400 0.046 0.000 0.809 96 E CB -0.360 29.341 29.700 0.002 0.000 0.755 96 E HN 0.339 nan 8.360 nan 0.000 0.449 97 Y N 1.667 121.942 120.300 -0.040 0.000 2.096 97 Y HA -0.296 4.255 4.550 0.000 0.000 0.276 97 Y C 2.037 177.958 175.900 0.035 0.000 1.209 97 Y CA 1.707 59.797 58.100 -0.015 0.000 1.137 97 Y CB -0.379 38.152 38.460 0.119 0.000 0.956 97 Y HN 0.002 nan 8.280 nan 0.000 0.506 98 L N 0.096 121.429 121.223 0.183 0.000 2.265 98 L HA -0.216 4.124 4.340 0.000 0.000 0.215 98 L C 2.070 178.905 176.870 -0.059 0.000 1.117 98 L CA 1.532 56.429 54.840 0.096 0.000 0.782 98 L CB -0.440 41.734 42.059 0.193 0.000 0.914 98 L HN 0.298 nan 8.230 nan 0.000 0.441 99 K N -0.508 119.852 120.400 -0.068 0.000 2.432 99 K HA -0.024 4.296 4.320 0.000 0.000 0.196 99 K C 1.200 177.738 176.600 -0.103 0.000 1.038 99 K CA 1.099 57.347 56.287 -0.064 0.000 0.986 99 K CB 0.081 32.559 32.500 -0.038 0.000 0.782 99 K HN 0.278 nan 8.250 nan 0.000 0.485 100 S N -0.813 114.778 115.700 -0.182 0.000 3.041 100 S HA 0.301 4.771 4.470 0.000 0.000 0.250 100 S C -0.504 173.953 174.600 -0.238 0.000 0.898 100 S CA -0.754 57.346 58.200 -0.166 0.000 1.100 100 S CB 0.484 63.598 63.200 -0.143 0.000 1.149 100 S HN -0.023 nan 8.310 nan 0.000 0.540 101 S N 0.901 116.416 115.700 -0.309 0.000 2.595 101 S HA 0.445 4.915 4.470 0.000 0.000 0.270 101 S C -1.744 172.718 174.600 -0.231 0.000 1.145 101 S CA -1.075 56.894 58.200 -0.385 0.000 0.825 101 S CB 1.610 64.283 63.200 -0.878 0.000 1.107 101 S HN 0.488 nan 8.310 nan 0.000 0.461 102 K N 1.204 121.576 120.400 -0.046 0.000 2.130 102 K HA 0.723 5.043 4.320 0.000 0.000 0.268 102 K C 0.137 176.859 176.600 0.203 0.000 0.983 102 K CA -0.517 55.811 56.287 0.070 0.000 0.893 102 K CB 1.231 33.768 32.500 0.061 0.000 1.066 102 K HN 0.803 nan 8.250 nan 0.000 0.450 103 A N 4.639 127.557 122.820 0.163 0.000 2.507 103 A HA 0.152 4.472 4.320 0.000 0.000 0.235 103 A C 0.290 177.951 177.584 0.128 0.000 1.070 103 A CA -0.061 52.078 52.037 0.171 0.000 0.768 103 A CB -0.061 19.001 19.000 0.102 0.000 1.011 103 A HN 0.762 nan 8.150 nan 0.000 0.502 104 I N 1.115 121.738 120.570 0.089 0.000 2.395 104 I HA 0.352 4.522 4.170 0.000 0.000 0.289 104 I C 0.787 176.917 176.117 0.022 0.000 1.023 104 I CA -0.085 61.243 61.300 0.047 0.000 1.350 104 I CB 1.341 39.336 38.000 -0.008 0.000 1.409 104 I HN 0.680 nan 8.210 nan 0.000 0.507 105 A N 9.340 132.168 122.820 0.013 0.000 2.252 105 A HA 0.507 4.827 4.320 0.000 0.000 0.309 105 A C -2.223 175.342 177.584 -0.032 0.000 1.285 105 A CA -1.636 50.400 52.037 -0.003 0.000 0.900 105 A CB -0.190 18.812 19.000 0.004 0.000 1.157 105 A HN 0.462 nan 8.150 nan 0.000 0.536 106 P HA -0.076 nan 4.420 nan 0.000 0.260 106 P C 0.991 178.235 177.300 -0.092 0.000 1.147 106 P CA 2.130 65.171 63.100 -0.098 0.000 0.758 106 P CB 0.244 31.869 31.700 -0.125 0.000 0.744 107 G N 2.263 110.998 108.800 -0.108 0.000 2.195 107 G HA2 -0.194 3.766 3.960 0.000 0.000 0.224 107 G HA3 -0.194 3.766 3.960 0.000 0.000 0.224 107 G C -0.029 174.830 174.900 -0.069 0.000 0.990 107 G CA -0.173 44.874 45.100 -0.089 0.000 0.639 107 G HN 0.616 nan 8.290 nan 0.000 0.514 108 N N 0.111 118.774 118.700 -0.061 0.000 2.335 108 N HA 0.783 5.524 4.740 0.000 0.000 0.304 108 N C -0.131 175.344 175.510 -0.058 0.000 1.135 108 N CA 0.070 53.093 53.050 -0.045 0.000 0.817 108 N CB 1.930 40.406 38.487 -0.018 0.000 1.294 108 N HN 0.663 nan 8.380 nan 0.000 0.497 109 A N 0.655 123.444 122.820 -0.051 0.000 2.430 109 A HA 0.837 5.157 4.320 0.000 0.000 0.300 109 A C -1.196 176.359 177.584 -0.047 0.000 1.124 109 A CA -0.531 51.465 52.037 -0.067 0.000 0.766 109 A CB 1.275 20.229 19.000 -0.077 0.000 1.328 109 A HN 0.395 nan 8.150 nan 0.000 0.424 110 V N 0.598 120.461 119.914 -0.086 0.000 3.007 110 V HA 0.506 4.626 4.120 0.000 0.000 0.311 110 V C -1.199 174.859 176.094 -0.061 0.000 1.120 110 V CA -0.536 61.740 62.300 -0.039 0.000 0.980 110 V CB 1.970 33.781 31.823 -0.021 0.000 1.033 110 V HN 0.852 nan 8.190 nan 0.000 0.429 111 L N 3.645 124.917 121.223 0.082 0.000 2.295 111 L HA 0.643 4.983 4.340 0.000 0.000 0.285 111 L C -1.248 175.883 176.870 0.435 0.000 1.035 111 L CA 0.139 55.053 54.840 0.123 0.000 0.806 111 L CB 1.067 43.180 42.059 0.089 0.000 1.214 111 L HN 0.413 nan 8.230 nan 0.000 0.426 112 F N 3.387 123.327 119.950 -0.018 0.000 2.388 112 F HA 0.414 4.941 4.527 0.000 0.000 0.358 112 F C 0.445 176.240 175.800 -0.008 0.000 1.122 112 F CA -1.119 56.879 58.000 -0.004 0.000 1.056 112 F CB 1.023 40.013 39.000 -0.016 0.000 1.155 112 F HN 0.446 nan 8.300 nan 0.000 0.461 113 E N 3.452 123.744 120.200 0.153 0.000 2.289 113 E HA 0.084 4.434 4.350 0.000 0.000 0.278 113 E C -0.244 176.378 176.600 0.037 0.000 1.032 113 E CA -0.371 56.068 56.400 0.064 0.000 0.854 113 E CB 0.509 30.223 29.700 0.024 0.000 1.046 113 E HN 0.418 nan 8.360 nan 0.000 0.409 114 N N 1.895 120.603 118.700 0.014 0.000 2.614 114 N HA -0.160 4.581 4.740 0.000 0.000 0.276 114 N C 0.476 176.009 175.510 0.039 0.000 1.119 114 N CA 0.249 53.303 53.050 0.006 0.000 0.742 114 N CB -0.847 37.625 38.487 -0.024 0.000 0.900 114 N HN 0.291 nan 8.380 nan 0.000 0.549 115 V N 0.005 119.961 119.914 0.070 0.000 2.591 115 V HA 0.006 4.126 4.120 0.000 0.000 0.249 115 V C 1.619 177.748 176.094 0.058 0.000 1.053 115 V CA 1.283 63.631 62.300 0.081 0.000 1.068 115 V CB 0.078 31.971 31.823 0.117 0.000 0.689 115 V HN 0.402 nan 8.190 nan 0.000 0.462 116 L N -0.479 120.781 121.223 0.062 0.000 2.298 116 L HA 0.509 4.849 4.340 0.000 0.000 0.268 116 L C 0.070 176.972 176.870 0.053 0.000 1.010 116 L CA -0.878 53.994 54.840 0.053 0.000 0.812 116 L CB 1.516 43.617 42.059 0.070 0.000 1.331 116 L HN 0.019 nan 8.230 nan 0.000 0.450 117 E N -0.209 120.028 120.200 0.062 0.000 2.414 117 E HA -0.045 4.305 4.350 0.000 0.000 0.263 117 E C -0.218 176.484 176.600 0.170 0.000 1.000 117 E CA 0.406 56.869 56.400 0.105 0.000 0.914 117 E CB 0.087 29.857 29.700 0.117 0.000 0.948 117 E HN 0.447 nan 8.360 nan 0.000 0.444 118 H N 0.893 119.973 119.070 0.016 0.000 2.635 118 H HA -0.229 4.327 4.556 0.000 0.000 0.314 118 H C -0.874 174.467 175.328 0.021 0.000 1.071 118 H CA 1.027 57.084 56.048 0.016 0.000 1.144 118 H CB -1.088 28.679 29.762 0.008 0.000 1.405 118 H HN 0.216 nan 8.280 nan 0.000 0.398 119 L N 0.553 121.819 121.223 0.071 0.000 2.485 119 L HA 0.462 4.802 4.340 0.000 0.000 0.260 119 L C -0.477 176.416 176.870 0.039 0.000 0.998 119 L CA -0.132 54.745 54.840 0.061 0.000 0.883 119 L CB 1.542 43.662 42.059 0.102 0.000 1.196 119 L HN 0.049 nan 8.230 nan 0.000 0.443 120 S N 2.737 118.448 115.700 0.018 0.000 2.525 120 S HA 0.709 5.179 4.470 0.000 0.000 0.278 120 S C -0.476 174.136 174.600 0.020 0.000 1.234 120 S CA -0.431 57.786 58.200 0.028 0.000 1.058 120 S CB 1.568 64.776 63.200 0.014 0.000 0.983 120 S HN 0.364 nan 8.310 nan 0.000 0.495 121 V N 4.680 124.614 119.914 0.032 0.000 2.459 121 V HA 0.486 4.606 4.120 0.000 0.000 0.295 121 V C -0.352 175.683 176.094 -0.099 0.000 1.029 121 V CA -0.654 61.625 62.300 -0.036 0.000 0.874 121 V CB 1.494 33.281 31.823 -0.059 0.000 0.985 121 V HN 0.743 nan 8.190 nan 0.000 0.438 122 L N 5.448 126.602 121.223 -0.115 0.000 2.313 122 L HA 0.601 4.941 4.340 0.000 0.000 0.283 122 L C -0.150 176.607 176.870 -0.188 0.000 1.013 122 L CA -0.280 54.478 54.840 -0.136 0.000 0.816 122 L CB 1.368 43.387 42.059 -0.067 0.000 1.236 122 L HN 0.544 nan 8.230 nan 0.000 0.419 123 N N 5.184 123.718 118.700 -0.276 0.000 2.558 123 N HA 0.346 5.086 4.740 0.000 0.000 0.233 123 N C -0.650 174.766 175.510 -0.157 0.000 1.038 123 N CA -0.201 52.696 53.050 -0.256 0.000 0.934 123 N CB 1.684 39.925 38.487 -0.410 0.000 1.175 123 N HN 0.647 nan 8.380 nan 0.000 0.512 124 A N 2.243 125.001 122.820 -0.102 0.000 2.276 124 A HA 0.376 4.696 4.320 0.000 0.000 0.300 124 A C 0.222 177.774 177.584 -0.053 0.000 1.235 124 A CA -0.518 51.464 52.037 -0.092 0.000 0.867 124 A CB 0.577 19.514 19.000 -0.106 0.000 1.137 124 A HN 0.360 nan 8.150 nan 0.000 0.527 125 V N 4.000 123.875 119.914 -0.065 0.000 2.304 125 V HA 0.454 4.574 4.120 0.000 0.000 0.269 125 V C 1.147 177.163 176.094 -0.129 0.000 1.036 125 V CA 0.053 62.329 62.300 -0.041 0.000 0.840 125 V CB 0.750 32.554 31.823 -0.032 0.000 1.036 125 V HN 1.076 nan 8.190 nan 0.000 0.466 126 G N 6.883 115.576 108.800 -0.178 0.000 2.599 126 G HA2 0.515 4.475 3.960 0.000 0.000 0.264 126 G HA3 0.515 4.475 3.960 0.000 0.000 0.264 126 G C -2.493 172.092 174.900 -0.525 0.000 1.200 126 G CA -0.994 43.907 45.100 -0.332 0.000 0.896 126 G HN 0.529 nan 8.290 nan 0.000 0.536 127 P HA 0.239 nan 4.420 nan 0.000 0.276 127 P C -0.146 176.796 177.300 -0.597 0.000 1.252 127 P CA -0.592 62.265 63.100 -0.405 0.000 0.802 127 P CB 1.320 32.883 31.700 -0.228 0.000 1.035 128 R N 0.892 121.138 120.500 -0.424 0.000 2.649 128 R HA 0.153 4.494 4.340 0.000 0.000 0.270 128 R C 0.717 176.937 176.300 -0.134 0.000 1.105 128 R CA -0.422 55.515 56.100 -0.270 0.000 1.193 128 R CB 0.054 30.311 30.300 -0.073 0.000 1.120 128 R HN 0.472 nan 8.270 nan 0.000 0.561 129 N N -0.030 118.656 118.700 -0.024 0.000 2.492 129 N HA 0.067 4.808 4.740 0.000 0.000 0.262 129 N C -0.151 175.350 175.510 -0.015 0.000 1.202 129 N CA 1.269 54.312 53.050 -0.012 0.000 0.926 129 N CB 0.860 39.360 38.487 0.022 0.000 1.078 129 N HN 0.728 nan 8.380 nan 0.000 0.454 130 G N 1.887 110.674 108.800 -0.020 0.000 2.323 130 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 130 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 130 G C -0.483 174.405 174.900 -0.020 0.000 1.040 130 G CA 0.483 45.574 45.100 -0.015 0.000 0.942 130 G HN 0.751 nan 8.290 nan 0.000 0.506 131 D N -0.178 120.201 120.400 -0.036 0.000 2.475 131 D HA 0.658 5.298 4.640 0.000 0.000 0.286 131 D C 0.919 177.199 176.300 -0.033 0.000 1.205 131 D CA 0.244 54.223 54.000 -0.035 0.000 1.092 131 D CB 0.255 41.023 40.800 -0.053 0.000 1.147 131 D HN 0.519 nan 8.370 nan 0.000 0.575 132 S N -1.194 114.487 115.700 -0.032 0.000 2.482 132 S HA 0.501 4.971 4.470 0.000 0.000 0.303 132 S C 0.142 174.726 174.600 -0.027 0.000 1.091 132 S CA -0.929 57.256 58.200 -0.025 0.000 1.057 132 S CB 1.931 65.120 63.200 -0.018 0.000 1.031 132 S HN 0.531 nan 8.310 nan 0.000 0.485 133 R N 1.113 121.600 120.500 -0.022 0.000 3.333 133 R HA -0.165 4.176 4.340 0.000 0.000 0.256 133 R C 0.671 176.952 176.300 -0.033 0.000 1.010 133 R CA 0.474 56.561 56.100 -0.021 0.000 0.680 133 R CB -2.084 28.205 30.300 -0.018 0.000 1.102 133 R HN 0.719 nan 8.270 nan 0.000 0.440 134 V N -0.738 119.153 119.914 -0.038 0.000 2.357 134 V HA -0.372 3.748 4.120 0.000 0.000 0.257 134 V C 2.241 178.311 176.094 -0.040 0.000 1.082 134 V CA 2.533 64.803 62.300 -0.050 0.000 1.078 134 V CB -0.441 31.360 31.823 -0.038 0.000 0.663 134 V HN 0.522 nan 8.190 nan 0.000 0.455 135 E N 0.861 121.047 120.200 -0.022 0.000 2.001 135 E HA -0.072 4.278 4.350 0.000 0.000 0.195 135 E C 2.307 178.905 176.600 -0.003 0.000 1.002 135 E CA 1.674 58.070 56.400 -0.007 0.000 0.819 135 E CB -1.041 28.657 29.700 -0.002 0.000 0.769 135 E HN 0.442 nan 8.360 nan 0.000 0.454 136 G N 0.688 109.484 108.800 -0.008 0.000 2.480 136 G HA2 -0.337 3.623 3.960 0.000 0.000 0.216 136 G HA3 -0.337 3.623 3.960 0.000 0.000 0.216 136 G C 1.443 176.333 174.900 -0.018 0.000 1.200 136 G CA 1.328 46.425 45.100 -0.006 0.000 0.782 136 G HN 0.244 nan 8.290 nan 0.000 0.554 137 K N -0.171 120.207 120.400 -0.036 0.000 2.049 137 K HA -0.162 4.158 4.320 0.000 0.000 0.219 137 K C 2.490 179.046 176.600 -0.074 0.000 1.056 137 K CA 1.527 57.778 56.287 -0.059 0.000 0.946 137 K CB -0.558 31.894 32.500 -0.080 0.000 0.723 137 K HN 0.259 nan 8.250 nan 0.000 0.453 138 L N 0.641 121.820 121.223 -0.074 0.000 2.043 138 L HA -0.300 4.040 4.340 0.000 0.000 0.212 138 L C 2.441 179.284 176.870 -0.045 0.000 1.075 138 L CA 1.328 56.114 54.840 -0.090 0.000 0.752 138 L CB -0.231 41.810 42.059 -0.029 0.000 0.891 138 L HN 0.399 nan 8.230 nan 0.000 0.432 139 c N -0.349 118.270 118.600 0.032 0.000 2.432 139 c HA -0.075 4.495 4.570 0.000 0.000 0.282 139 c C 2.465 176.589 174.090 0.057 0.000 1.388 139 c CA 0.518 56.906 56.329 0.098 0.000 1.777 139 c CB -1.245 41.311 42.510 0.076 0.000 1.882 139 c HN 0.599 nan 8.230 nan 0.000 0.520 140 N N 0.666 119.363 118.700 -0.004 0.000 2.250 140 N HA -0.050 4.690 4.740 0.000 0.000 0.181 140 N C 1.769 177.253 175.510 -0.044 0.000 1.017 140 N CA 0.987 54.029 53.050 -0.014 0.000 0.866 140 N CB -0.442 38.031 38.487 -0.023 0.000 0.985 140 N HN 0.311 nan 8.380 nan 0.000 0.429 141 V N 1.091 120.936 119.914 -0.114 0.000 2.252 141 V HA -0.264 3.856 4.120 0.000 0.000 0.249 141 V C 1.890 177.864 176.094 -0.200 0.000 1.056 141 V CA 1.538 63.720 62.300 -0.197 0.000 1.022 141 V CB -0.883 30.754 31.823 -0.311 0.000 0.641 141 V HN 0.185 nan 8.190 nan 0.000 0.445 142 Y N 0.494 120.779 120.300 -0.026 0.000 2.207 142 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 142 Y C 2.545 178.436 175.900 -0.014 0.000 1.156 142 Y CA 1.748 59.835 58.100 -0.021 0.000 1.182 142 Y CB -0.538 37.910 38.460 -0.019 0.000 0.979 142 Y HN 0.198 nan 8.280 nan 0.000 0.521 143 K N -0.147 120.328 120.400 0.125 0.000 2.097 143 K HA -0.146 4.174 4.320 0.000 0.000 0.206 143 K C 2.197 178.823 176.600 0.044 0.000 1.049 143 K CA 1.101 57.432 56.287 0.074 0.000 0.933 143 K CB -0.182 32.347 32.500 0.050 0.000 0.717 143 K HN 0.268 nan 8.250 nan 0.000 0.442 144 A N 0.914 123.746 122.820 0.020 0.000 1.930 144 A HA -0.018 4.302 4.320 0.000 0.000 0.215 144 A C 1.997 179.588 177.584 0.012 0.000 1.176 144 A CA 0.724 52.765 52.037 0.006 0.000 0.632 144 A CB -0.333 18.658 19.000 -0.015 0.000 0.819 144 A HN 0.266 nan 8.150 nan 0.000 0.445 145 I N -0.030 120.549 120.570 0.016 0.000 2.163 145 I HA -0.321 3.849 4.170 0.000 0.000 0.243 145 I C 3.001 179.145 176.117 0.044 0.000 1.085 145 I CA 1.018 62.337 61.300 0.031 0.000 1.347 145 I CB -0.347 37.691 38.000 0.064 0.000 1.044 145 I HN 0.377 nan 8.210 nan 0.000 0.408 146 A N 0.663 123.520 122.820 0.061 0.000 1.940 146 A HA -0.309 4.011 4.320 0.000 0.000 0.221 146 A C 2.245 179.848 177.584 0.032 0.000 1.190 146 A CA 2.007 54.073 52.037 0.048 0.000 0.647 146 A CB -0.638 18.391 19.000 0.050 0.000 0.821 146 A HN 0.366 nan 8.150 nan 0.000 0.457 147 K N -0.951 119.465 120.400 0.028 0.000 2.442 147 K HA -0.050 4.270 4.320 0.000 0.000 0.198 147 K C 0.602 177.213 176.600 0.019 0.000 1.042 147 K CA 0.476 56.776 56.287 0.022 0.000 0.958 147 K CB -0.546 31.965 32.500 0.020 0.000 0.766 147 K HN 0.652 nan 8.250 nan 0.000 0.474 148 C N 1.443 120.754 119.300 0.018 0.000 2.480 148 C HA 0.210 4.670 4.460 0.000 0.000 0.344 148 C C 0.393 175.391 174.990 0.014 0.000 1.380 148 C CA -0.990 58.037 59.018 0.015 0.000 2.386 148 C CB 0.342 28.090 27.740 0.013 0.000 2.210 148 C HN 0.349 nan 8.230 nan 0.000 0.640 149 D N -0.282 120.125 120.400 0.012 0.000 2.350 149 D HA 0.556 5.197 4.640 0.000 0.000 0.245 149 D C 0.329 176.637 176.300 0.013 0.000 1.036 149 D CA 0.669 54.676 54.000 0.012 0.000 0.848 149 D CB 1.713 42.519 40.800 0.011 0.000 1.307 149 D HN 1.065 nan 8.370 nan 0.000 0.469 150 G N 1.588 110.399 108.800 0.017 0.000 2.587 150 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 150 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 150 G C -0.457 174.452 174.900 0.015 0.000 1.327 150 G CA -0.807 44.305 45.100 0.021 0.000 0.898 150 G HN 0.534 nan 8.290 nan 0.000 0.551 151 K N 0.315 120.724 120.400 0.015 0.000 2.349 151 K HA 0.479 4.799 4.320 0.000 0.000 0.288 151 K C 0.376 176.975 176.600 -0.002 0.000 1.058 151 K CA -0.130 56.159 56.287 0.004 0.000 0.953 151 K CB 0.036 32.533 32.500 -0.004 0.000 0.997 151 K HN 0.394 nan 8.250 nan 0.000 0.477 152 I N 5.076 125.646 120.570 0.000 0.000 2.359 152 I HA 0.234 4.404 4.170 0.000 0.000 0.294 152 I C -0.693 175.427 176.117 0.006 0.000 0.987 152 I CA -1.130 60.173 61.300 0.005 0.000 1.225 152 I CB 1.182 39.191 38.000 0.016 0.000 1.366 152 I HN 0.343 nan 8.210 nan 0.000 0.466 153 L N 5.849 127.077 121.223 0.007 0.000 2.333 153 L HA 0.696 5.036 4.340 0.000 0.000 0.280 153 L C -0.406 176.567 176.870 0.172 0.000 1.004 153 L CA 0.206 55.071 54.840 0.042 0.000 0.820 153 L CB 1.736 43.740 42.059 -0.093 0.000 1.247 153 L HN 0.724 nan 8.230 nan 0.000 0.416 154 T N 6.211 120.954 114.554 0.315 0.000 2.982 154 T HA 0.679 5.029 4.350 0.000 0.000 0.321 154 T C -3.051 171.640 174.700 -0.014 0.000 1.229 154 T CA -1.091 61.157 62.100 0.247 0.000 1.044 154 T CB 1.996 70.926 68.868 0.103 0.000 1.184 154 T HN 0.456 nan 8.240 nan 0.000 0.477 155 P HA 0.451 nan 4.420 nan 0.000 0.284 155 P C -0.627 176.500 177.300 -0.289 0.000 1.292 155 P CA -0.766 61.823 63.100 -0.852 0.000 0.800 155 P CB 0.915 32.084 31.700 -0.886 0.000 1.188 156 L N 0.973 122.060 121.223 -0.227 0.000 2.281 156 L HA 0.226 4.566 4.340 0.000 0.000 0.285 156 L C 0.769 177.641 176.870 0.003 0.000 1.074 156 L CA -0.923 53.909 54.840 -0.013 0.000 0.817 156 L CB 0.118 42.167 42.059 -0.017 0.000 1.168 156 L HN 0.217 nan 8.230 nan 0.000 0.434 157 I N 2.711 123.307 120.570 0.044 0.000 2.813 157 I HA -0.092 4.078 4.170 0.000 0.000 0.287 157 I C 1.581 177.698 176.117 0.000 0.000 1.196 157 I CA 0.712 61.972 61.300 -0.066 0.000 1.421 157 I CB 0.951 38.773 38.000 -0.296 0.000 1.365 157 I HN 0.809 nan 8.210 nan 0.000 0.591 158 S N 1.464 117.210 115.700 0.077 0.000 3.017 158 S HA -0.145 4.325 4.470 0.000 0.000 0.283 158 S C 0.494 175.181 174.600 0.145 0.000 1.304 158 S CA 0.821 59.101 58.200 0.132 0.000 1.224 158 S CB -1.427 61.722 63.200 -0.085 0.000 1.480 158 S HN 0.448 nan 8.310 nan 0.000 0.698 159 V N 0.777 120.744 119.914 0.089 0.000 3.441 159 V HA 0.583 4.703 4.120 0.000 0.000 0.300 159 V C 1.646 177.782 176.094 0.070 0.000 1.091 159 V CA 0.680 63.017 62.300 0.061 0.000 1.099 159 V CB 0.476 32.309 31.823 0.017 0.000 1.138 159 V HN 1.064 nan 8.190 nan 0.000 0.471 160 G N 1.498 110.325 108.800 0.045 0.000 2.528 160 G HA2 -0.279 3.682 3.960 0.000 0.000 0.262 160 G HA3 -0.279 3.682 3.960 0.000 0.000 0.262 160 G C 0.565 175.488 174.900 0.038 0.000 1.200 160 G CA 0.510 45.629 45.100 0.032 0.000 0.951 160 G HN 1.435 nan 8.290 nan 0.000 0.566 161 I N -2.488 118.071 120.570 -0.018 0.000 2.479 161 I HA -0.001 4.169 4.170 0.000 0.000 0.258 161 I C 2.223 178.343 176.117 0.005 0.000 1.165 161 I CA 2.324 63.589 61.300 -0.057 0.000 1.422 161 I CB -0.429 37.459 38.000 -0.187 0.000 1.087 161 I HN 0.249 nan 8.210 nan 0.000 0.441 162 F N 1.872 121.818 119.950 -0.007 0.000 2.789 162 F HA 0.219 4.746 4.527 0.000 0.000 0.300 162 F C 0.921 176.714 175.800 -0.011 0.000 1.132 162 F CA -0.712 57.281 58.000 -0.013 0.000 1.404 162 F CB -0.501 38.486 39.000 -0.022 0.000 1.114 162 F HN 0.095 nan 8.300 nan 0.000 0.584 163 K N 0.451 120.958 120.400 0.178 0.000 3.974 163 K HA -0.126 4.194 4.320 0.000 0.000 0.280 163 K C -1.109 175.531 176.600 0.067 0.000 0.949 163 K CA 0.055 56.398 56.287 0.093 0.000 0.817 163 K CB -1.971 30.573 32.500 0.074 0.000 1.535 163 K HN -0.005 nan 8.250 nan 0.000 0.444 164 V N 1.060 121.009 119.914 0.058 0.000 2.735 164 V HA 0.280 4.401 4.120 0.000 0.000 0.310 164 V C 0.483 176.590 176.094 0.021 0.000 1.061 164 V CA -1.214 61.102 62.300 0.026 0.000 0.913 164 V CB 2.001 33.831 31.823 0.011 0.000 1.005 164 V HN 0.179 nan 8.190 nan 0.000 0.428 165 K N 2.454 122.861 120.400 0.012 0.000 2.448 165 K HA 0.144 4.464 4.320 0.000 0.000 0.278 165 K C 1.060 177.658 176.600 -0.003 0.000 1.009 165 K CA 0.019 56.310 56.287 0.007 0.000 0.995 165 K CB 1.155 33.659 32.500 0.007 0.000 0.917 165 K HN 0.624 nan 8.250 nan 0.000 0.481 166 L N 2.695 123.912 121.223 -0.010 0.000 2.013 166 L HA -0.306 4.034 4.340 0.000 0.000 0.212 166 L C 2.084 178.905 176.870 -0.082 0.000 1.073 166 L CA 1.671 56.489 54.840 -0.035 0.000 0.753 166 L CB -0.155 41.884 42.059 -0.034 0.000 0.890 166 L HN 0.690 nan 8.230 nan 0.000 0.432 167 E N -0.670 119.494 120.200 -0.060 0.000 2.172 167 E HA -0.294 4.056 4.350 0.000 0.000 0.213 167 E C 1.847 178.397 176.600 -0.083 0.000 1.051 167 E CA 2.542 58.910 56.400 -0.053 0.000 0.860 167 E CB -0.291 29.436 29.700 0.044 0.000 0.755 167 E HN 0.502 nan 8.360 nan 0.000 0.462 168 V N -0.809 119.084 119.914 -0.035 0.000 2.346 168 V HA -0.150 3.970 4.120 0.000 0.000 0.244 168 V C 2.310 178.396 176.094 -0.014 0.000 1.037 168 V CA 1.606 63.897 62.300 -0.015 0.000 1.029 168 V CB -0.877 30.948 31.823 0.005 0.000 0.663 168 V HN 0.246 nan 8.190 nan 0.000 0.454 169 S N 0.186 115.890 115.700 0.006 0.000 2.383 169 S HA -0.190 4.280 4.470 0.000 0.000 0.229 169 S C 1.935 176.529 174.600 -0.010 0.000 1.030 169 S CA 1.858 60.114 58.200 0.093 0.000 1.002 169 S CB -0.370 62.888 63.200 0.095 0.000 0.829 169 S HN 0.398 nan 8.310 nan 0.000 0.467 170 L N 1.899 123.034 121.223 -0.147 0.000 2.005 170 L HA 0.027 4.367 4.340 0.000 0.000 0.207 170 L C 2.466 179.153 176.870 -0.305 0.000 1.072 170 L CA 2.091 56.748 54.840 -0.304 0.000 0.744 170 L CB -1.585 40.136 42.059 -0.564 0.000 0.895 170 L HN 0.267 nan 8.230 nan 0.000 0.433 171 Q N -0.534 119.122 119.800 -0.240 0.000 2.062 171 Q HA -0.267 4.073 4.340 0.000 0.000 0.209 171 Q C 2.500 178.467 176.000 -0.055 0.000 0.996 171 Q CA 2.597 58.354 55.803 -0.077 0.000 0.859 171 Q CB -1.323 27.424 28.738 0.015 0.000 0.920 171 Q HN 0.643 nan 8.270 nan 0.000 0.415 172 c N -0.367 118.206 118.600 -0.045 0.000 2.432 172 c HA -0.102 4.468 4.570 0.000 0.000 0.277 172 c C 2.770 176.772 174.090 -0.146 0.000 1.249 172 c CA 0.927 57.252 56.329 -0.008 0.000 1.725 172 c CB -1.360 41.221 42.510 0.119 0.000 2.028 172 c HN 0.702 nan 8.230 nan 0.000 0.477 173 L N 0.209 121.168 121.223 -0.439 0.000 1.971 173 L HA -0.211 4.129 4.340 0.000 0.000 0.215 173 L C 2.448 179.120 176.870 -0.329 0.000 1.072 173 L CA 1.987 56.315 54.840 -0.853 0.000 0.758 173 L CB -0.501 41.008 42.059 -0.916 0.000 0.889 173 L HN 0.394 nan 8.230 nan 0.000 0.433 174 L N -0.329 120.791 121.223 -0.171 0.000 2.042 174 L HA -0.271 4.069 4.340 0.000 0.000 0.210 174 L C 2.727 179.592 176.870 -0.008 0.000 1.076 174 L CA 1.535 56.361 54.840 -0.024 0.000 0.749 174 L CB -0.615 41.484 42.059 0.067 0.000 0.893 174 L HN 0.277 nan 8.230 nan 0.000 0.432 175 K N -0.549 119.842 120.400 -0.015 0.000 2.063 175 K HA -0.150 4.170 4.320 0.000 0.000 0.208 175 K C 2.063 178.667 176.600 0.006 0.000 1.048 175 K CA 2.014 58.306 56.287 0.009 0.000 0.928 175 K CB -0.194 32.314 32.500 0.013 0.000 0.713 175 K HN 0.373 nan 8.250 nan 0.000 0.442 176 T N 0.411 114.959 114.554 -0.010 0.000 2.901 176 T HA -0.011 4.339 4.350 0.000 0.000 0.252 176 T C 1.177 175.889 174.700 0.020 0.000 1.035 176 T CA 0.515 62.628 62.100 0.022 0.000 1.142 176 T CB 0.145 69.054 68.868 0.069 0.000 0.869 176 T HN -0.113 nan 8.240 nan 0.000 0.442 177 V N 4.215 124.127 119.914 -0.004 0.000 2.248 177 V HA 0.048 4.168 4.120 0.000 0.000 0.309 177 V C 2.226 178.322 176.094 0.004 0.000 1.722 177 V CA 0.488 62.791 62.300 0.004 0.000 1.693 177 V CB -1.655 30.160 31.823 -0.013 0.000 1.470 177 V HN 0.728 nan 8.190 nan 0.000 0.518 178 T N -1.371 113.191 114.554 0.013 0.000 2.684 178 T HA -0.285 4.066 4.350 0.000 0.000 0.267 178 T C 0.718 175.429 174.700 0.018 0.000 1.032 178 T CA 2.120 64.231 62.100 0.019 0.000 1.155 178 T CB -0.118 68.763 68.868 0.020 0.000 0.857 178 T HN 0.551 nan 8.240 nan 0.000 0.457 179 D N -0.113 120.296 120.400 0.014 0.000 2.351 179 D HA 0.478 5.118 4.640 0.000 0.000 0.235 179 D C -0.683 175.623 176.300 0.009 0.000 1.331 179 D CA -0.550 53.458 54.000 0.012 0.000 0.959 179 D CB 0.691 41.499 40.800 0.013 0.000 1.432 179 D HN 0.598 nan 8.370 nan 0.000 0.544 180 R N 1.814 122.318 120.500 0.005 0.000 3.062 180 R HA 0.259 4.599 4.340 0.000 0.000 0.279 180 R C -1.679 174.620 176.300 -0.003 0.000 1.003 180 R CA -0.629 55.474 56.100 0.004 0.000 0.872 180 R CB 0.671 30.975 30.300 0.008 0.000 1.280 180 R HN 0.119 nan 8.270 nan 0.000 0.516 181 D N 1.872 122.271 120.400 -0.002 0.000 2.256 181 D HA 0.451 5.091 4.640 0.000 0.000 0.250 181 D C -0.831 175.463 176.300 -0.011 0.000 1.093 181 D CA -0.077 53.919 54.000 -0.007 0.000 0.882 181 D CB 1.350 42.151 40.800 0.002 0.000 1.185 181 D HN 0.259 nan 8.370 nan 0.000 0.437 182 L N 1.942 123.148 121.223 -0.030 0.000 2.434 182 L HA 0.459 4.799 4.340 0.000 0.000 0.260 182 L C -1.703 175.135 176.870 -0.053 0.000 0.983 182 L CA -0.550 54.267 54.840 -0.039 0.000 0.820 182 L CB 2.203 44.223 42.059 -0.064 0.000 1.361 182 L HN 0.324 nan 8.230 nan 0.000 0.410 183 N N 3.243 121.933 118.700 -0.017 0.000 2.524 183 N HA 0.478 5.218 4.740 0.000 0.000 0.261 183 N C -1.378 174.168 175.510 0.061 0.000 0.998 183 N CA -0.272 52.807 53.050 0.049 0.000 0.915 183 N CB 2.264 40.772 38.487 0.035 0.000 1.187 183 N HN 0.312 nan 8.380 nan 0.000 0.507 184 V N 2.853 122.743 119.914 -0.040 0.000 2.547 184 V HA 0.617 4.737 4.120 0.000 0.000 0.299 184 V C -0.241 175.996 176.094 0.238 0.000 1.040 184 V CA -0.775 61.508 62.300 -0.028 0.000 0.913 184 V CB 0.875 32.494 31.823 -0.340 0.000 0.992 184 V HN 0.502 nan 8.190 nan 0.000 0.449 185 F N 3.329 123.322 119.950 0.073 0.000 2.588 185 F HA 0.968 5.495 4.527 0.000 0.000 0.314 185 F C -0.596 175.244 175.800 0.066 0.000 1.069 185 F CA -1.078 57.005 58.000 0.138 0.000 0.931 185 F CB 1.746 40.782 39.000 0.059 0.000 1.260 185 F HN 0.417 nan 8.300 nan 0.000 0.465 186 V N -0.085 119.939 119.914 0.183 0.000 3.141 186 V HA 0.521 4.641 4.120 0.000 0.000 0.312 186 V C -0.954 175.252 176.094 0.186 0.000 1.157 186 V CA -0.546 61.748 62.300 -0.009 0.000 1.041 186 V CB 1.612 33.484 31.823 0.083 0.000 1.071 186 V HN 0.940 nan 8.190 nan 0.000 0.441 187 Y N 0.256 120.632 120.300 0.127 0.000 2.382 187 Y HA 0.295 4.845 4.550 0.000 0.000 0.292 187 Y C 1.843 177.773 175.900 0.050 0.000 1.151 187 Y CA 0.605 58.772 58.100 0.112 0.000 1.198 187 Y CB -0.603 37.916 38.460 0.098 0.000 1.195 187 Y HN 0.726 nan 8.280 nan 0.000 0.530 188 T N 1.443 116.116 114.554 0.199 0.000 2.726 188 T HA -0.013 4.337 4.350 0.000 0.000 0.294 188 T C 0.739 175.452 174.700 0.022 0.000 1.013 188 T CA -0.102 62.050 62.100 0.088 0.000 0.996 188 T CB 0.543 69.445 68.868 0.057 0.000 1.016 188 T HN 0.133 nan 8.240 nan 0.000 0.529 189 D N 0.184 120.583 120.400 -0.003 0.000 2.106 189 D HA -0.050 4.590 4.640 0.000 0.000 0.203 189 D C 2.247 178.520 176.300 -0.044 0.000 0.977 189 D CA 1.059 55.034 54.000 -0.042 0.000 0.844 189 D CB -0.164 40.614 40.800 -0.035 0.000 1.002 189 D HN 0.529 nan 8.370 nan 0.000 0.461 190 Q N 0.728 120.517 119.800 -0.018 0.000 2.242 190 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 190 Q C 1.953 177.945 176.000 -0.014 0.000 0.992 190 Q CA 1.482 57.277 55.803 -0.013 0.000 0.889 190 Q CB 0.027 28.764 28.738 -0.001 0.000 0.913 190 Q HN 0.385 nan 8.270 nan 0.000 0.422 191 E N -0.225 119.970 120.200 -0.008 0.000 2.015 191 E HA -0.197 4.153 4.350 0.000 0.000 0.191 191 E C 2.021 178.612 176.600 -0.014 0.000 0.991 191 E CA 0.668 57.069 56.400 0.002 0.000 0.802 191 E CB -0.107 29.607 29.700 0.023 0.000 0.759 191 E HN 0.216 nan 8.360 nan 0.000 0.447 192 R N 0.605 121.052 120.500 -0.089 0.000 2.134 192 R HA -0.218 4.122 4.340 0.000 0.000 0.248 192 R C 2.308 178.536 176.300 -0.119 0.000 1.143 192 R CA 1.778 57.716 56.100 -0.269 0.000 0.957 192 R CB -0.379 29.613 30.300 -0.514 0.000 0.867 192 R HN 0.070 nan 8.270 nan 0.000 0.441 193 V N 0.081 119.946 119.914 -0.082 0.000 2.295 193 V HA -0.241 3.879 4.120 0.000 0.000 0.246 193 V C 2.225 178.321 176.094 0.004 0.000 1.049 193 V CA 2.367 64.650 62.300 -0.028 0.000 1.024 193 V CB -0.671 31.137 31.823 -0.026 0.000 0.648 193 V HN 0.503 nan 8.190 nan 0.000 0.447 194 T N 0.270 114.824 114.554 0.000 0.000 2.778 194 T HA -0.178 4.172 4.350 0.000 0.000 0.269 194 T C 1.779 176.487 174.700 0.012 0.000 1.050 194 T CA 1.735 63.838 62.100 0.006 0.000 1.137 194 T CB -0.313 68.555 68.868 0.001 0.000 0.860 194 T HN 0.358 nan 8.240 nan 0.000 0.468 195 I N 0.683 121.268 120.570 0.024 0.000 2.202 195 I HA -0.136 4.034 4.170 0.000 0.000 0.242 195 I C 2.669 178.810 176.117 0.040 0.000 1.091 195 I CA 1.295 62.599 61.300 0.007 0.000 1.368 195 I CB -0.325 37.715 38.000 0.068 0.000 1.058 195 I HN 0.275 nan 8.210 nan 0.000 0.410 196 E N 1.046 121.284 120.200 0.063 0.000 2.049 196 E HA -0.242 4.108 4.350 0.000 0.000 0.198 196 E C 1.670 178.274 176.600 0.006 0.000 1.007 196 E CA 1.558 57.960 56.400 0.004 0.000 0.809 196 E CB -0.158 29.581 29.700 0.066 0.000 0.749 196 E HN 0.482 nan 8.360 nan 0.000 0.450 197 N N 0.140 118.845 118.700 0.008 0.000 2.520 197 N HA -0.139 4.601 4.740 0.000 0.000 0.185 197 N C 1.369 176.843 175.510 -0.060 0.000 1.068 197 N CA 0.530 53.569 53.050 -0.018 0.000 0.911 197 N CB -0.218 38.260 38.487 -0.015 0.000 0.961 197 N HN 0.167 nan 8.380 nan 0.000 0.446 198 F N 0.322 120.122 119.950 -0.251 0.000 2.234 198 F HA -0.012 4.515 4.527 0.000 0.000 0.299 198 F C 1.378 176.870 175.800 -0.513 0.000 1.087 198 F CA 1.111 58.847 58.000 -0.441 0.000 1.340 198 F CB 0.022 38.610 39.000 -0.686 0.000 1.031 198 F HN -0.158 nan 8.300 nan 0.000 0.500 199 F N -0.280 119.583 119.950 -0.144 0.000 2.505 199 F HA 0.034 4.561 4.527 0.000 0.000 0.289 199 F C 2.006 177.725 175.800 -0.135 0.000 1.101 199 F CA 0.274 58.170 58.000 -0.174 0.000 1.446 199 F CB -0.855 37.945 39.000 -0.332 0.000 1.123 199 F HN -0.154 nan 8.300 nan 0.000 0.564 200 N N 0.512 119.233 118.700 0.036 0.000 2.028 200 N HA 0.089 4.829 4.740 0.000 0.000 0.194 200 N C 1.371 176.847 175.510 -0.057 0.000 1.050 200 N CA 1.491 54.548 53.050 0.011 0.000 0.848 200 N CB -0.970 37.525 38.487 0.012 0.000 1.038 200 N HN 0.289 nan 8.380 nan 0.000 0.423 201 G N 0.000 108.732 108.800 -0.113 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 45.023 45.100 -0.128 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925