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 1dra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPAELAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 I N 2.609 123.248 120.570 0.115 0.000 2.377 2 I HA 0.544 4.715 4.170 0.001 0.000 0.293 2 I C -0.396 175.823 176.117 0.170 0.000 0.987 2 I CA -0.486 60.891 61.300 0.128 0.000 1.185 2 I CB 2.212 40.325 38.000 0.188 0.000 1.341 2 I HN 0.691 nan 8.210 nan 0.000 0.455 3 S N 6.203 121.992 115.700 0.149 0.000 2.526 3 S HA 0.666 5.136 4.470 0.001 0.000 0.293 3 S C -0.863 173.851 174.600 0.190 0.000 1.092 3 S CA -0.604 57.733 58.200 0.228 0.000 0.980 3 S CB 2.022 65.429 63.200 0.346 0.000 1.048 3 S HN 0.203 nan 8.310 nan 0.000 0.483 4 L N 2.410 123.780 121.223 0.245 0.000 2.325 4 L HA 0.643 4.983 4.340 0.001 0.000 0.278 4 L C -0.460 176.555 176.870 0.242 0.000 1.023 4 L CA -0.398 54.605 54.840 0.272 0.000 0.811 4 L CB 1.289 43.533 42.059 0.309 0.000 1.249 4 L HN 0.707 nan 8.230 nan 0.000 0.431 5 I N 2.350 123.074 120.570 0.256 0.000 2.466 5 I HA 0.840 5.011 4.170 0.001 0.000 0.289 5 I C -1.003 175.270 176.117 0.260 0.000 1.026 5 I CA -0.147 61.276 61.300 0.207 0.000 1.078 5 I CB 1.431 39.464 38.000 0.055 0.000 1.249 5 I HN 0.706 nan 8.210 nan 0.000 0.429 6 A N 5.430 128.299 122.820 0.083 0.000 2.606 6 A HA 0.906 5.226 4.320 0.001 0.000 0.293 6 A C -1.572 176.000 177.584 -0.020 0.000 1.082 6 A CA -0.486 51.574 52.037 0.039 0.000 0.685 6 A CB 1.661 20.403 19.000 -0.430 0.000 1.284 6 A HN 0.946 nan 8.150 nan 0.000 0.408 7 A N 1.474 124.333 122.820 0.065 0.000 2.273 7 A HA 0.704 5.025 4.320 0.001 0.000 0.315 7 A C -0.752 176.859 177.584 0.045 0.000 1.256 7 A CA -0.317 51.723 52.037 0.006 0.000 0.851 7 A CB 0.080 19.136 19.000 0.093 0.000 1.172 7 A HN 0.828 nan 8.150 nan 0.000 0.508 8 L N 2.193 123.365 121.223 -0.084 0.000 2.334 8 L HA 0.774 5.115 4.340 0.001 0.000 0.276 8 L C 0.662 177.571 176.870 0.066 0.000 1.014 8 L CA -0.711 54.148 54.840 0.032 0.000 0.815 8 L CB 1.820 43.856 42.059 -0.038 0.000 1.268 8 L HN 0.754 nan 8.230 nan 0.000 0.428 9 A N 1.854 124.792 122.820 0.197 0.000 2.336 9 A HA 0.612 4.932 4.320 0.001 0.000 0.291 9 A C 0.051 177.722 177.584 0.144 0.000 1.266 9 A CA -0.413 51.738 52.037 0.190 0.000 0.891 9 A CB 0.879 20.056 19.000 0.296 0.000 1.366 9 A HN 0.626 nan 8.150 nan 0.000 0.507 10 V N -0.812 119.178 119.914 0.125 0.000 2.788 10 V HA 0.269 4.390 4.120 0.001 0.000 0.307 10 V C 0.022 176.199 176.094 0.139 0.000 1.069 10 V CA 1.085 63.454 62.300 0.115 0.000 1.173 10 V CB -0.093 31.786 31.823 0.092 0.000 0.925 10 V HN 0.948 nan 8.190 nan 0.000 0.492 11 D N 2.624 123.107 120.400 0.139 0.000 3.076 11 D HA -0.219 4.421 4.640 0.001 0.000 0.218 11 D C 0.791 177.258 176.300 0.278 0.000 1.156 11 D CA 1.297 55.401 54.000 0.174 0.000 0.921 11 D CB -1.066 39.843 40.800 0.181 0.000 1.113 11 D HN 1.075 nan 8.370 nan 0.000 0.418 12 R N -2.985 117.662 120.500 0.245 0.000 3.878 12 R HA -0.208 4.133 4.340 0.001 0.000 0.330 12 R C -0.030 176.430 176.300 0.268 0.000 1.186 12 R CA 0.775 57.049 56.100 0.290 0.000 0.885 12 R CB -2.272 28.240 30.300 0.353 0.000 1.377 12 R HN 0.226 nan 8.270 nan 0.000 0.523 13 V N 2.542 122.547 119.914 0.151 0.000 2.637 13 V HA 0.278 4.398 4.120 0.001 0.000 0.296 13 V C 1.001 177.134 176.094 0.065 0.000 1.046 13 V CA 0.492 62.757 62.300 -0.058 0.000 1.066 13 V CB 0.853 32.635 31.823 -0.069 0.000 0.968 13 V HN 0.293 nan 8.190 nan 0.000 0.483 14 I N 1.400 121.990 120.570 0.034 0.000 3.042 14 I HA 0.904 5.074 4.170 0.001 0.000 0.310 14 I C 0.515 176.648 176.117 0.027 0.000 1.117 14 I CA -1.010 60.364 61.300 0.123 0.000 1.003 14 I CB 1.966 40.127 38.000 0.268 0.000 1.228 14 I HN 0.615 nan 8.210 nan 0.000 0.443 15 G N 1.659 110.472 108.800 0.023 0.000 2.554 15 G HA2 0.316 4.277 3.960 0.001 0.000 0.238 15 G HA3 0.316 4.277 3.960 0.001 0.000 0.238 15 G C -0.144 174.732 174.900 -0.040 0.000 1.259 15 G CA -0.483 44.582 45.100 -0.058 0.000 0.843 15 G HN 0.887 nan 8.290 nan 0.000 0.582 16 M N 0.062 119.608 119.600 -0.090 0.000 3.058 16 M HA 0.293 4.773 4.480 0.001 0.000 0.242 16 M C 1.812 177.982 176.300 -0.217 0.000 1.512 16 M CA 0.873 56.091 55.300 -0.136 0.000 1.274 16 M CB 0.563 33.086 32.600 -0.128 0.000 1.179 16 M HN 0.735 nan 8.290 nan 0.000 0.573 17 E N -0.773 119.332 120.200 -0.159 0.000 3.293 17 E HA 0.159 4.509 4.350 0.001 0.000 0.218 17 E C -0.287 176.279 176.600 -0.057 0.000 1.112 17 E CA -0.159 56.178 56.400 -0.105 0.000 1.642 17 E CB 0.504 30.145 29.700 -0.099 0.000 1.630 17 E HN 0.396 nan 8.360 nan 0.000 0.820 18 N N 0.927 119.578 118.700 -0.081 0.000 2.503 18 N HA 0.355 5.095 4.740 0.001 0.000 0.267 18 N C -0.513 174.920 175.510 -0.129 0.000 1.214 18 N CA -0.034 52.963 53.050 -0.088 0.000 0.959 18 N CB 1.155 39.590 38.487 -0.087 0.000 1.142 18 N HN 0.257 nan 8.380 nan 0.000 0.455 19 A N 2.009 124.746 122.820 -0.139 0.000 2.483 19 A HA 0.081 4.402 4.320 0.001 0.000 0.238 19 A C 0.371 177.772 177.584 -0.305 0.000 1.070 19 A CA 0.015 51.933 52.037 -0.198 0.000 0.770 19 A CB 0.153 19.052 19.000 -0.168 0.000 1.008 19 A HN 0.545 nan 8.150 nan 0.000 0.497 20 M N 2.891 122.192 119.600 -0.498 0.000 2.238 20 M HA 0.193 4.674 4.480 0.001 0.000 0.347 20 M C -1.839 173.984 176.300 -0.795 0.000 1.173 20 M CA -2.094 52.695 55.300 -0.852 0.000 1.147 20 M CB 0.090 31.713 32.600 -1.627 0.000 1.547 20 M HN 0.439 nan 8.290 nan 0.000 0.455 21 P HA 0.170 nan 4.420 nan 0.000 0.230 21 P C -1.588 175.692 177.300 -0.034 0.000 1.791 21 P CA 0.097 63.056 63.100 -0.236 0.000 1.020 21 P CB -0.831 30.802 31.700 -0.112 0.000 1.977 22 W N 0.018 121.321 121.300 0.005 0.000 3.066 22 W HA 0.549 5.209 4.660 0.001 0.000 0.330 22 W C -1.863 174.675 176.519 0.031 0.000 1.253 22 W CA -1.494 55.885 57.345 0.057 0.000 1.187 22 W CB 0.015 29.413 29.460 -0.103 0.000 1.434 22 W HN -0.111 nan 8.180 nan 0.000 0.572 23 N N 1.639 120.581 118.700 0.403 0.000 2.617 23 N HA 0.486 5.227 4.740 0.001 0.000 0.263 23 N C -1.887 173.700 175.510 0.128 0.000 1.074 23 N CA -0.438 52.742 53.050 0.217 0.000 0.841 23 N CB 0.647 39.211 38.487 0.128 0.000 1.221 23 N HN 0.636 nan 8.380 nan 0.000 0.529 24 L N 5.160 126.424 121.223 0.068 0.000 2.488 24 L HA 0.440 4.781 4.340 0.001 0.000 0.250 24 L C -1.485 175.316 176.870 -0.116 0.000 1.280 24 L CA -1.427 53.330 54.840 -0.138 0.000 0.929 24 L CB 1.833 43.658 42.059 -0.390 0.000 1.200 24 L HN 0.331 nan 8.230 nan 0.000 0.495 25 P HA -0.184 nan 4.420 nan 0.000 0.218 25 P C 1.418 178.694 177.300 -0.039 0.000 1.148 25 P CA 1.171 64.256 63.100 -0.025 0.000 0.822 25 P CB 0.466 32.164 31.700 -0.003 0.000 0.784 26 A N 0.222 122.980 122.820 -0.103 0.000 2.015 26 A HA -0.167 4.154 4.320 0.001 0.000 0.219 26 A C 2.402 179.974 177.584 -0.019 0.000 1.163 26 A CA 1.306 53.307 52.037 -0.061 0.000 0.646 26 A CB -1.011 17.937 19.000 -0.088 0.000 0.806 26 A HN 0.069 nan 8.150 nan 0.000 0.448 27 E N 0.351 120.438 120.200 -0.189 0.000 2.072 27 E HA -0.079 4.271 4.350 0.001 0.000 0.190 27 E C 1.941 178.635 176.600 0.156 0.000 0.982 27 E CA 0.821 57.200 56.400 -0.036 0.000 0.803 27 E CB -0.274 29.248 29.700 -0.295 0.000 0.755 27 E HN 0.640 nan 8.360 nan 0.000 0.453 28 L N 0.235 121.505 121.223 0.078 0.000 2.201 28 L HA -0.129 4.212 4.340 0.001 0.000 0.212 28 L C 2.556 179.539 176.870 0.188 0.000 1.105 28 L CA 0.930 55.851 54.840 0.134 0.000 0.775 28 L CB -0.434 41.657 42.059 0.053 0.000 0.913 28 L HN 0.089 nan 8.230 nan 0.000 0.440 29 A N -0.150 122.750 122.820 0.132 0.000 1.898 29 A HA -0.250 4.071 4.320 0.001 0.000 0.216 29 A C 2.149 179.790 177.584 0.096 0.000 1.181 29 A CA 1.209 53.305 52.037 0.097 0.000 0.620 29 A CB -0.894 18.152 19.000 0.076 0.000 0.819 29 A HN 0.696 nan 8.150 nan 0.000 0.442 30 W N -0.058 121.192 121.300 -0.084 0.000 2.358 30 W HA -0.242 4.418 4.660 0.001 0.000 0.303 30 W C 1.813 178.247 176.519 -0.142 0.000 1.208 30 W CA 1.808 59.010 57.345 -0.238 0.000 1.274 30 W CB -0.649 28.489 29.460 -0.536 0.000 1.138 30 W HN 0.392 nan 8.180 nan 0.000 0.515 31 F N 2.344 122.272 119.950 -0.036 0.000 2.095 31 F HA -0.203 4.324 4.527 0.001 0.000 0.298 31 F C 2.685 178.351 175.800 -0.223 0.000 1.104 31 F CA 3.046 60.959 58.000 -0.145 0.000 1.232 31 F CB -0.777 38.225 39.000 0.004 0.000 0.987 31 F HN -0.183 nan 8.300 nan 0.000 0.475 32 K N 0.424 120.788 120.400 -0.060 0.000 2.025 32 K HA -0.231 4.090 4.320 0.001 0.000 0.207 32 K C 2.536 178.950 176.600 -0.309 0.000 1.049 32 K CA 1.427 57.604 56.287 -0.183 0.000 0.933 32 K CB -0.407 32.089 32.500 -0.006 0.000 0.714 32 K HN 0.258 nan 8.250 nan 0.000 0.438 33 R N 0.469 120.800 120.500 -0.282 0.000 2.105 33 R HA -0.116 4.224 4.340 0.001 0.000 0.239 33 R C 1.338 177.374 176.300 -0.440 0.000 1.135 33 R CA 1.722 57.636 56.100 -0.310 0.000 0.967 33 R CB -0.168 29.973 30.300 -0.265 0.000 0.861 33 R HN 0.302 nan 8.270 nan 0.000 0.442 34 N N -0.406 117.905 118.700 -0.648 0.000 2.463 34 N HA -0.057 4.684 4.740 0.001 0.000 0.181 34 N C 1.040 176.134 175.510 -0.693 0.000 1.078 34 N CA 1.482 54.077 53.050 -0.758 0.000 0.902 34 N CB 0.612 38.422 38.487 -1.128 0.000 0.970 34 N HN 0.453 nan 8.380 nan 0.000 0.451 35 T N -2.620 111.536 114.554 -0.664 0.000 2.971 35 T HA 0.198 4.549 4.350 0.001 0.000 0.252 35 T C 0.704 175.174 174.700 -0.383 0.000 1.022 35 T CA -0.385 61.364 62.100 -0.585 0.000 0.980 35 T CB 0.127 68.499 68.868 -0.828 0.000 1.044 35 T HN -0.129 nan 8.240 nan 0.000 0.501 36 L N 3.288 124.312 121.223 -0.333 0.000 2.525 36 L HA 0.174 4.514 4.340 0.001 0.000 0.278 36 L C 0.069 176.831 176.870 -0.180 0.000 1.218 36 L CA 1.289 56.000 54.840 -0.216 0.000 0.878 36 L CB -0.344 41.607 42.059 -0.179 0.000 1.127 36 L HN 0.328 nan 8.230 nan 0.000 0.492 37 D N 1.730 122.048 120.400 -0.137 0.000 3.041 37 D HA -0.196 4.444 4.640 0.001 0.000 0.220 37 D C -0.297 175.934 176.300 -0.115 0.000 1.157 37 D CA 0.966 54.900 54.000 -0.110 0.000 0.876 37 D CB -0.815 39.927 40.800 -0.097 0.000 1.107 37 D HN 0.612 nan 8.370 nan 0.000 0.422 38 K N -0.355 119.962 120.400 -0.138 0.000 2.482 38 K HA 0.555 4.876 4.320 0.001 0.000 0.257 38 K C -2.780 173.743 176.600 -0.129 0.000 0.969 38 K CA -1.727 54.479 56.287 -0.135 0.000 0.842 38 K CB 2.693 35.087 32.500 -0.176 0.000 1.359 38 K HN -0.227 nan 8.250 nan 0.000 0.441 39 P HA 0.114 nan 4.420 nan 0.000 0.279 39 P C -1.004 176.218 177.300 -0.130 0.000 1.239 39 P CA -0.618 62.418 63.100 -0.107 0.000 0.789 39 P CB 0.882 32.530 31.700 -0.088 0.000 0.933 40 V N 1.013 120.853 119.914 -0.123 0.000 2.540 40 V HA 0.630 4.751 4.120 0.001 0.000 0.302 40 V C -0.514 175.503 176.094 -0.128 0.000 1.035 40 V CA -0.845 61.382 62.300 -0.122 0.000 0.873 40 V CB 1.618 33.393 31.823 -0.080 0.000 0.992 40 V HN 0.303 nan 8.190 nan 0.000 0.428 41 I N 6.396 126.868 120.570 -0.163 0.000 2.404 41 I HA 0.697 4.868 4.170 0.001 0.000 0.293 41 I C 0.052 176.082 176.117 -0.144 0.000 0.992 41 I CA -0.523 60.665 61.300 -0.187 0.000 1.149 41 I CB 1.824 39.626 38.000 -0.330 0.000 1.315 41 I HN 0.904 nan 8.210 nan 0.000 0.446 42 M N 4.060 123.597 119.600 -0.105 0.000 2.618 42 M HA 0.795 5.276 4.480 0.001 0.000 0.281 42 M C -0.628 175.649 176.300 -0.038 0.000 1.267 42 M CA -0.654 54.610 55.300 -0.059 0.000 0.845 42 M CB 2.063 34.666 32.600 0.005 0.000 1.732 42 M HN 0.477 nan 8.290 nan 0.000 0.461 43 G N 0.533 109.333 108.800 -0.001 0.000 2.535 43 G HA2 0.447 4.408 3.960 0.001 0.000 0.303 43 G HA3 0.447 4.408 3.960 0.001 0.000 0.303 43 G C 0.103 175.049 174.900 0.076 0.000 1.237 43 G CA -0.595 44.530 45.100 0.041 0.000 0.986 43 G HN 0.985 nan 8.290 nan 0.000 0.494 44 R N -1.245 119.295 120.500 0.067 0.000 2.096 44 R HA -0.067 4.274 4.340 0.001 0.000 0.235 44 R C 2.122 178.453 176.300 0.052 0.000 1.127 44 R CA 1.926 58.077 56.100 0.085 0.000 0.968 44 R CB -0.608 29.699 30.300 0.012 0.000 0.861 44 R HN 0.768 nan 8.270 nan 0.000 0.440 45 H N -1.429 117.716 119.070 0.125 0.000 2.357 45 H HA 0.008 4.564 4.556 0.001 0.000 0.301 45 H C 1.792 177.154 175.328 0.056 0.000 1.082 45 H CA 1.974 58.068 56.048 0.077 0.000 1.342 45 H CB 0.013 29.798 29.762 0.038 0.000 1.389 45 H HN 0.175 nan 8.280 nan 0.000 0.511 46 T N 0.788 115.447 114.554 0.174 0.000 2.746 46 T HA -0.224 4.126 4.350 0.001 0.000 0.267 46 T C 1.786 176.549 174.700 0.104 0.000 1.039 46 T CA 1.260 63.417 62.100 0.097 0.000 1.142 46 T CB -0.388 68.517 68.868 0.063 0.000 0.866 46 T HN 0.572 nan 8.240 nan 0.000 0.444 47 W N 2.337 123.618 121.300 -0.031 0.000 2.338 47 W HA -0.169 4.492 4.660 0.001 0.000 0.304 47 W C 1.722 178.232 176.519 -0.013 0.000 1.212 47 W CA 1.250 58.567 57.345 -0.047 0.000 1.264 47 W CB -0.090 29.323 29.460 -0.078 0.000 1.142 47 W HN 0.278 nan 8.180 nan 0.000 0.512 48 E N 0.371 120.484 120.200 -0.146 0.000 2.106 48 E HA -0.148 4.203 4.350 0.001 0.000 0.192 48 E C 2.220 178.684 176.600 -0.226 0.000 0.984 48 E CA 1.539 57.786 56.400 -0.255 0.000 0.806 48 E CB -0.704 28.966 29.700 -0.050 0.000 0.750 48 E HN 0.215 nan 8.360 nan 0.000 0.458 49 S N 0.880 116.504 115.700 -0.128 0.000 2.402 49 S HA -0.026 4.445 4.470 0.001 0.000 0.229 49 S C 2.106 176.607 174.600 -0.164 0.000 1.021 49 S CA 0.539 58.668 58.200 -0.117 0.000 0.974 49 S CB -0.077 63.078 63.200 -0.075 0.000 0.800 49 S HN 0.198 nan 8.310 nan 0.000 0.484 50 I N 0.480 120.928 120.570 -0.203 0.000 2.277 50 I HA 0.007 4.177 4.170 0.001 0.000 0.243 50 I C 2.170 178.118 176.117 -0.282 0.000 1.094 50 I CA 0.961 62.139 61.300 -0.204 0.000 1.393 50 I CB -0.544 37.375 38.000 -0.135 0.000 1.078 50 I HN 0.476 nan 8.210 nan 0.000 0.417 51 G N 1.723 110.231 108.800 -0.485 0.000 2.176 51 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 51 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 51 G C 0.362 174.974 174.900 -0.481 0.000 0.979 51 G CA 0.447 45.260 45.100 -0.479 0.000 0.641 51 G HN 0.595 nan 8.290 nan 0.000 0.530 52 R N -1.897 118.305 120.500 -0.497 0.000 2.728 52 R HA 0.590 4.931 4.340 0.001 0.000 0.274 52 R C -3.533 172.757 176.300 -0.016 0.000 1.032 52 R CA -1.691 54.273 56.100 -0.227 0.000 0.866 52 R CB -0.033 30.215 30.300 -0.086 0.000 1.263 52 R HN 0.045 nan 8.270 nan 0.000 0.475 53 P HA 0.132 nan 4.420 nan 0.000 0.271 53 P C -0.653 176.725 177.300 0.130 0.000 1.216 53 P CA -0.267 62.998 63.100 0.276 0.000 0.771 53 P CB 0.468 32.284 31.700 0.195 0.000 0.864 54 L N 5.875 127.170 121.223 0.120 0.000 2.360 54 L HA 0.257 4.598 4.340 0.001 0.000 0.276 54 L C -1.866 175.029 176.870 0.041 0.000 1.121 54 L CA -1.878 53.011 54.840 0.081 0.000 0.845 54 L CB 0.022 42.148 42.059 0.111 0.000 1.143 54 L HN 0.231 nan 8.230 nan 0.000 0.452 55 P HA 0.101 nan 4.420 nan 0.000 0.271 55 P C 0.766 178.057 177.300 -0.015 0.000 1.218 55 P CA 0.179 63.284 63.100 0.007 0.000 0.780 55 P CB 0.917 32.620 31.700 0.006 0.000 0.901 56 G N 1.107 109.893 108.800 -0.024 0.000 2.168 56 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 56 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 56 G C 0.143 175.006 174.900 -0.061 0.000 0.977 56 G CA 0.019 45.093 45.100 -0.044 0.000 0.659 56 G HN 0.628 nan 8.290 nan 0.000 0.533 57 R N -0.805 119.662 120.500 -0.054 0.000 2.771 57 R HA 0.588 4.929 4.340 0.001 0.000 0.274 57 R C -0.247 176.017 176.300 -0.060 0.000 0.987 57 R CA -0.921 55.136 56.100 -0.072 0.000 0.908 57 R CB 1.424 31.675 30.300 -0.083 0.000 1.213 57 R HN 0.129 nan 8.270 nan 0.000 0.468 58 K N 1.821 122.177 120.400 -0.073 0.000 2.284 58 K HA 0.191 4.512 4.320 0.001 0.000 0.287 58 K C -0.800 175.744 176.600 -0.093 0.000 1.081 58 K CA -0.184 56.058 56.287 -0.076 0.000 0.910 58 K CB 0.469 32.924 32.500 -0.074 0.000 1.088 58 K HN 0.475 nan 8.250 nan 0.000 0.478 59 N N 5.692 124.329 118.700 -0.106 0.000 2.414 59 N HA 0.210 4.950 4.740 0.001 0.000 0.256 59 N C -0.782 174.579 175.510 -0.248 0.000 1.029 59 N CA -0.227 52.736 53.050 -0.145 0.000 0.948 59 N CB 1.029 39.444 38.487 -0.119 0.000 1.102 59 N HN 0.433 nan 8.380 nan 0.000 0.496 60 I N 3.611 124.038 120.570 -0.238 0.000 2.389 60 I HA 0.334 4.505 4.170 0.001 0.000 0.288 60 I C -0.373 175.548 176.117 -0.326 0.000 0.999 60 I CA -0.734 60.402 61.300 -0.273 0.000 1.129 60 I CB 1.605 39.509 38.000 -0.159 0.000 1.288 60 I HN 0.234 nan 8.210 nan 0.000 0.444 61 I N 7.091 127.363 120.570 -0.496 0.000 2.339 61 I HA 0.323 4.494 4.170 0.001 0.000 0.290 61 I C -0.250 175.753 176.117 -0.190 0.000 0.994 61 I CA -0.614 60.397 61.300 -0.481 0.000 1.191 61 I CB 1.389 38.730 38.000 -1.100 0.000 1.343 61 I HN 0.490 nan 8.210 nan 0.000 0.458 62 L N 5.974 127.161 121.223 -0.060 0.000 2.261 62 L HA 0.483 4.824 4.340 0.001 0.000 0.289 62 L C -0.007 176.910 176.870 0.078 0.000 1.059 62 L CA 0.253 55.121 54.840 0.047 0.000 0.816 62 L CB 0.847 42.968 42.059 0.104 0.000 1.191 62 L HN 0.817 nan 8.230 nan 0.000 0.431 63 S N 1.857 117.627 115.700 0.117 0.000 2.565 63 S HA 0.315 4.785 4.470 0.001 0.000 0.269 63 S C 0.322 174.978 174.600 0.095 0.000 1.153 63 S CA -0.451 57.823 58.200 0.123 0.000 0.835 63 S CB 2.044 65.363 63.200 0.198 0.000 1.122 63 S HN 0.565 nan 8.310 nan 0.000 0.462 64 S N 1.281 117.017 115.700 0.060 0.000 2.478 64 S HA 0.167 4.638 4.470 0.001 0.000 0.222 64 S C 0.604 175.208 174.600 0.007 0.000 1.008 64 S CA 0.350 58.569 58.200 0.032 0.000 0.928 64 S CB -0.064 63.151 63.200 0.026 0.000 0.781 64 S HN 0.636 nan 8.310 nan 0.000 0.518 65 Q N 0.337 120.136 119.800 -0.001 0.000 2.293 65 Q HA 0.522 4.863 4.340 0.001 0.000 0.216 65 Q C -1.915 174.003 176.000 -0.136 0.000 1.003 65 Q CA -1.701 54.068 55.803 -0.057 0.000 0.995 65 Q CB -0.750 27.957 28.738 -0.051 0.000 1.172 65 Q HN 0.153 nan 8.270 nan 0.000 0.518 66 P HA 0.433 nan 4.420 nan 0.000 0.290 66 P C -0.053 176.730 177.300 -0.862 0.000 1.275 66 P CA -0.190 62.673 63.100 -0.395 0.000 0.841 66 P CB 0.729 nan 31.700 nan 0.000 1.042 67 G N 0.723 108.808 108.800 -1.192 0.000 2.428 67 G HA2 0.399 4.360 3.960 0.001 0.000 0.290 67 G HA3 0.399 4.360 3.960 0.001 0.000 0.290 67 G C 1.094 175.283 174.900 -1.185 0.000 0.996 67 G CA 1.030 44.709 45.100 -2.369 0.000 1.406 67 G HN 0.886 nan 8.290 nan 0.000 0.445 68 T N 1.813 115.770 114.554 -0.996 0.000 2.614 68 T HA -0.098 4.252 4.350 0.001 0.000 0.263 68 T C 1.114 175.799 174.700 -0.024 0.000 1.055 68 T CA 1.357 63.310 62.100 -0.245 0.000 1.162 68 T CB -0.122 68.767 68.868 0.034 0.000 0.863 68 T HN 0.456 nan 8.240 nan 0.000 0.414 69 D N 0.929 121.479 120.400 0.250 0.000 2.210 69 D HA 0.131 4.771 4.640 0.001 0.000 0.249 69 D C 0.285 176.802 176.300 0.361 0.000 1.078 69 D CA -0.322 53.879 54.000 0.336 0.000 0.875 69 D CB 1.169 42.251 40.800 0.470 0.000 1.175 69 D HN 0.529 nan 8.370 nan 0.000 0.440 70 D N 2.834 123.352 120.400 0.197 0.000 2.348 70 D HA -0.075 4.565 4.640 0.001 0.000 0.211 70 D C 1.000 177.359 176.300 0.098 0.000 0.998 70 D CA 0.079 54.165 54.000 0.142 0.000 0.873 70 D CB 0.145 40.995 40.800 0.083 0.000 0.925 70 D HN 0.313 nan 8.370 nan 0.000 0.524 71 R N 0.540 121.097 120.500 0.095 0.000 2.307 71 R HA 0.099 4.439 4.340 0.001 0.000 0.199 71 R C 0.923 177.204 176.300 -0.031 0.000 1.000 71 R CA 0.267 56.397 56.100 0.050 0.000 1.023 71 R CB 0.424 30.783 30.300 0.098 0.000 0.908 71 R HN 0.233 nan 8.270 nan 0.000 0.473 72 V N -3.905 115.930 119.914 -0.132 0.000 3.158 72 V HA 0.516 4.637 4.120 0.001 0.000 0.311 72 V C -0.357 175.517 176.094 -0.367 0.000 1.181 72 V CA -0.966 61.129 62.300 -0.341 0.000 1.054 72 V CB 2.234 33.632 31.823 -0.709 0.000 1.085 72 V HN -0.208 nan 8.190 nan 0.000 0.446 73 T N 1.884 116.189 114.554 -0.413 0.000 2.767 73 T HA 0.495 4.846 4.350 0.001 0.000 0.284 73 T C -1.096 173.349 174.700 -0.425 0.000 0.973 73 T CA 0.321 62.257 62.100 -0.274 0.000 0.996 73 T CB 0.530 69.308 68.868 -0.151 0.000 0.927 73 T HN 0.684 nan 8.240 nan 0.000 0.456 74 W N 3.761 124.977 121.300 -0.140 0.000 2.335 74 W HA 0.553 5.214 4.660 0.001 0.000 0.307 74 W C 0.002 176.472 176.519 -0.081 0.000 1.117 74 W CA -0.781 56.483 57.345 -0.134 0.000 1.228 74 W CB 0.786 30.165 29.460 -0.135 0.000 1.240 74 W HN 0.507 nan 8.180 nan 0.000 0.468 75 V N 0.020 120.004 119.914 0.118 0.000 2.864 75 V HA 0.891 5.011 4.120 0.001 0.000 0.314 75 V C 0.111 176.262 176.094 0.094 0.000 1.073 75 V CA -0.911 61.439 62.300 0.083 0.000 0.956 75 V CB 1.283 33.133 31.823 0.045 0.000 1.023 75 V HN 0.522 nan 8.190 nan 0.000 0.435 76 K N 0.781 121.223 120.400 0.069 0.000 2.355 76 K HA 0.650 4.970 4.320 0.001 0.000 0.198 76 K C 0.784 177.410 176.600 0.043 0.000 1.039 76 K CA 0.701 57.022 56.287 0.057 0.000 1.075 76 K CB -0.030 32.493 32.500 0.040 0.000 0.870 76 K HN 1.582 nan 8.250 nan 0.000 0.540 77 S N -1.934 113.790 115.700 0.041 0.000 2.588 77 S HA 0.453 4.923 4.470 0.001 0.000 0.275 77 S C 0.914 175.531 174.600 0.029 0.000 1.130 77 S CA 0.037 58.250 58.200 0.022 0.000 0.855 77 S CB 1.630 64.835 63.200 0.009 0.000 1.116 77 S HN 0.031 nan 8.310 nan 0.000 0.472 78 V N 1.535 121.432 119.914 -0.029 0.000 2.287 78 V HA -0.169 3.952 4.120 0.001 0.000 0.248 78 V C 2.157 178.255 176.094 0.007 0.000 1.053 78 V CA 2.561 64.810 62.300 -0.084 0.000 1.027 78 V CB -0.940 30.672 31.823 -0.351 0.000 0.646 78 V HN 0.932 nan 8.190 nan 0.000 0.447 79 D N -0.385 120.007 120.400 -0.013 0.000 2.104 79 D HA -0.187 4.454 4.640 0.001 0.000 0.194 79 D C 2.242 178.565 176.300 0.039 0.000 0.994 79 D CA 1.468 55.475 54.000 0.013 0.000 0.830 79 D CB -0.200 40.600 40.800 -0.001 0.000 0.959 79 D HN 0.525 nan 8.370 nan 0.000 0.452 80 E N 0.070 120.292 120.200 0.037 0.000 2.110 80 E HA -0.136 4.214 4.350 0.001 0.000 0.193 80 E C 2.020 178.652 176.600 0.054 0.000 0.988 80 E CA 1.059 57.483 56.400 0.040 0.000 0.804 80 E CB -0.034 29.689 29.700 0.038 0.000 0.745 80 E HN 0.226 nan 8.360 nan 0.000 0.458 81 A N 0.572 123.446 122.820 0.089 0.000 1.877 81 A HA -0.198 4.122 4.320 0.001 0.000 0.216 81 A C 2.113 179.757 177.584 0.100 0.000 1.186 81 A CA 1.343 53.444 52.037 0.107 0.000 0.620 81 A CB -0.581 18.556 19.000 0.229 0.000 0.822 81 A HN 0.169 nan 8.150 nan 0.000 0.443 82 I N 0.170 120.827 120.570 0.145 0.000 2.163 82 I HA -0.281 3.890 4.170 0.001 0.000 0.243 82 I C 2.937 179.089 176.117 0.059 0.000 1.085 82 I CA 1.369 62.740 61.300 0.118 0.000 1.347 82 I CB -0.402 37.682 38.000 0.139 0.000 1.044 82 I HN 0.321 nan 8.210 nan 0.000 0.408 83 A N 0.517 123.366 122.820 0.048 0.000 1.883 83 A HA -0.205 4.115 4.320 0.001 0.000 0.217 83 A C 2.487 180.080 177.584 0.016 0.000 1.186 83 A CA 2.012 54.065 52.037 0.027 0.000 0.624 83 A CB -1.146 17.869 19.000 0.024 0.000 0.822 83 A HN 0.433 nan 8.150 nan 0.000 0.444 84 A N -1.483 121.345 122.820 0.013 0.000 2.125 84 A HA -0.106 4.215 4.320 0.001 0.000 0.219 84 A C 2.081 179.655 177.584 -0.015 0.000 1.156 84 A CA 1.516 53.550 52.037 -0.005 0.000 0.671 84 A CB -1.073 17.918 19.000 -0.015 0.000 0.794 84 A HN 0.617 nan 8.150 nan 0.000 0.459 85 C N -1.872 117.423 119.300 -0.008 0.000 2.464 85 C HA 0.431 4.891 4.460 0.001 0.000 0.278 85 C C 1.881 176.861 174.990 -0.017 0.000 1.375 85 C CA 0.322 59.328 59.018 -0.020 0.000 1.761 85 C CB -1.501 26.229 27.740 -0.016 0.000 1.944 85 C HN 1.079 nan 8.230 nan 0.000 0.509 86 G N 0.268 109.065 108.800 -0.006 0.000 2.593 86 G HA2 -0.183 3.778 3.960 0.001 0.000 0.237 86 G HA3 -0.183 3.778 3.960 0.001 0.000 0.237 86 G C -0.828 174.071 174.900 -0.003 0.000 1.312 86 G CA -0.022 45.074 45.100 -0.006 0.000 0.896 86 G HN 0.358 nan 8.290 nan 0.000 0.574 87 D N 1.074 121.471 120.400 -0.006 0.000 2.473 87 D HA 0.476 5.116 4.640 0.001 0.000 0.226 87 D C 0.421 176.715 176.300 -0.009 0.000 1.089 87 D CA 0.407 54.405 54.000 -0.004 0.000 0.883 87 D CB 0.973 41.772 40.800 -0.001 0.000 1.029 87 D HN 0.869 nan 8.370 nan 0.000 0.517 88 V N 1.470 121.378 119.914 -0.011 0.000 2.960 88 V HA 0.547 4.667 4.120 0.001 0.000 0.315 88 V C -1.953 174.134 176.094 -0.012 0.000 1.087 88 V CA -1.551 60.738 62.300 -0.018 0.000 0.982 88 V CB 1.397 33.202 31.823 -0.030 0.000 1.039 88 V HN 0.111 nan 8.190 nan 0.000 0.437 89 P HA 0.120 nan 4.420 nan 0.000 0.219 89 P C 0.055 177.353 177.300 -0.003 0.000 1.150 89 P CA 0.997 64.092 63.100 -0.009 0.000 0.814 89 P CB 0.326 32.017 31.700 -0.015 0.000 0.787 90 E N -0.472 119.716 120.200 -0.018 0.000 2.304 90 E HA 0.387 4.737 4.350 0.001 0.000 0.277 90 E C -1.311 175.264 176.600 -0.042 0.000 0.898 90 E CA -0.568 55.825 56.400 -0.012 0.000 0.764 90 E CB 1.370 31.063 29.700 -0.013 0.000 1.216 90 E HN -0.124 nan 8.360 nan 0.000 0.419 91 I N 4.372 124.924 120.570 -0.030 0.000 2.354 91 I HA 0.322 4.493 4.170 0.001 0.000 0.292 91 I C -0.166 175.897 176.117 -0.091 0.000 0.989 91 I CA -0.868 60.392 61.300 -0.066 0.000 1.188 91 I CB 1.291 39.263 38.000 -0.046 0.000 1.342 91 I HN 0.406 nan 8.210 nan 0.000 0.457 92 M N 6.490 126.006 119.600 -0.141 0.000 2.180 92 M HA 0.378 4.859 4.480 0.001 0.000 0.350 92 M C -0.583 175.628 176.300 -0.148 0.000 1.125 92 M CA -0.723 54.485 55.300 -0.154 0.000 1.031 92 M CB 1.471 33.926 32.600 -0.242 0.000 1.623 92 M HN 0.173 nan 8.290 nan 0.000 0.451 93 V N 5.774 125.633 119.914 -0.092 0.000 2.350 93 V HA 0.323 4.444 4.120 0.001 0.000 0.276 93 V C 0.980 177.128 176.094 0.091 0.000 1.028 93 V CA -0.352 61.871 62.300 -0.129 0.000 0.860 93 V CB 1.193 32.879 31.823 -0.229 0.000 0.990 93 V HN 0.879 nan 8.190 nan 0.000 0.453 94 I N 2.230 122.822 120.570 0.037 0.000 3.941 94 I HA 0.765 4.936 4.170 0.001 0.000 0.335 94 I C 0.733 176.875 176.117 0.041 0.000 1.402 94 I CA 0.214 61.629 61.300 0.190 0.000 1.112 94 I CB -0.003 38.162 38.000 0.275 0.000 1.043 94 I HN 0.748 nan 8.210 nan 0.000 0.395 95 G N 0.485 109.053 108.800 -0.386 0.000 2.566 95 G HA2 0.088 4.048 3.960 0.001 0.000 0.599 95 G HA3 0.088 4.048 3.960 0.001 0.000 0.599 95 G C -0.066 174.633 174.900 -0.335 0.000 1.292 95 G CA -0.599 43.998 45.100 -0.837 0.000 0.922 95 G HN 0.627 nan 8.290 nan 0.000 0.514 96 G N -1.003 107.659 108.800 -0.230 0.000 2.504 96 G HA2 0.597 4.558 3.960 0.001 0.000 0.257 96 G HA3 0.597 4.558 3.960 0.001 0.000 0.257 96 G C 1.680 176.421 174.900 -0.266 0.000 1.451 96 G CA 1.019 45.990 45.100 -0.215 0.000 1.059 96 G HN 1.967 nan 8.290 nan 0.000 0.550 97 G N -0.067 108.750 108.800 0.028 0.000 2.599 97 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 97 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 97 G C 1.863 176.822 174.900 0.098 0.000 1.193 97 G CA 1.062 46.253 45.100 0.152 0.000 0.778 97 G HN 0.401 nan 8.290 nan 0.000 0.589 98 R N 0.055 120.593 120.500 0.064 0.000 2.120 98 R HA -0.006 4.334 4.340 0.001 0.000 0.234 98 R C 2.721 179.069 176.300 0.079 0.000 1.123 98 R CA 0.952 57.094 56.100 0.070 0.000 0.975 98 R CB -1.107 29.236 30.300 0.071 0.000 0.866 98 R HN 0.408 nan 8.270 nan 0.000 0.446 99 V N 0.317 120.257 119.914 0.044 0.000 2.307 99 V HA -0.238 3.882 4.120 0.001 0.000 0.245 99 V C 2.011 178.232 176.094 0.212 0.000 1.045 99 V CA 1.523 63.890 62.300 0.113 0.000 1.024 99 V CB -0.700 31.125 31.823 0.002 0.000 0.651 99 V HN 0.121 nan 8.190 nan 0.000 0.449 100 Y N 0.958 121.348 120.300 0.149 0.000 2.224 100 Y HA -0.188 4.362 4.550 0.001 0.000 0.289 100 Y C 2.548 178.466 175.900 0.030 0.000 1.146 100 Y CA 1.279 59.424 58.100 0.074 0.000 1.182 100 Y CB -0.740 37.651 38.460 -0.114 0.000 0.983 100 Y HN 0.359 nan 8.280 nan 0.000 0.524 101 E N -0.234 120.065 120.200 0.164 0.000 2.110 101 E HA -0.250 4.100 4.350 0.001 0.000 0.193 101 E C 2.086 178.731 176.600 0.075 0.000 0.988 101 E CA 1.373 57.822 56.400 0.082 0.000 0.804 101 E CB -0.191 29.544 29.700 0.059 0.000 0.745 101 E HN 0.600 nan 8.360 nan 0.000 0.458 102 Q N -0.713 119.130 119.800 0.071 0.000 2.172 102 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 102 Q C 1.456 177.350 176.000 -0.176 0.000 0.964 102 Q CA 1.059 56.817 55.803 -0.075 0.000 0.855 102 Q CB 0.085 28.736 28.738 -0.145 0.000 0.918 102 Q HN 0.272 nan 8.270 nan 0.000 0.444 103 F N -0.492 119.511 119.950 0.088 0.000 2.714 103 F HA 0.051 4.579 4.527 0.001 0.000 0.294 103 F C 1.794 177.676 175.800 0.136 0.000 1.120 103 F CA -0.001 58.065 58.000 0.110 0.000 1.398 103 F CB 0.103 39.178 39.000 0.125 0.000 1.120 103 F HN 0.039 nan 8.300 nan 0.000 0.589 104 L N 1.405 122.797 121.223 0.281 0.000 2.043 104 L HA -0.178 4.163 4.340 0.001 0.000 0.212 104 L C -0.512 176.515 176.870 0.262 0.000 1.075 104 L CA 2.198 57.190 54.840 0.253 0.000 0.752 104 L CB -1.525 40.626 42.059 0.153 0.000 0.891 104 L HN 0.060 nan 8.230 nan 0.000 0.432 105 P HA -0.188 nan 4.420 nan 0.000 0.216 105 P C 1.026 178.410 177.300 0.139 0.000 1.150 105 P CA 1.664 64.846 63.100 0.137 0.000 0.843 105 P CB 0.011 31.754 31.700 0.071 0.000 0.787 106 K N -1.303 119.193 120.400 0.160 0.000 2.393 106 K HA 0.271 4.592 4.320 0.001 0.000 0.193 106 K C 0.852 177.580 176.600 0.213 0.000 1.026 106 K CA -0.160 56.224 56.287 0.162 0.000 1.064 106 K CB 0.130 32.727 32.500 0.163 0.000 0.833 106 K HN 0.052 nan 8.250 nan 0.000 0.521 107 A N 1.745 124.738 122.820 0.288 0.000 2.388 107 A HA 0.041 4.362 4.320 0.001 0.000 0.257 107 A C 0.803 178.600 177.584 0.355 0.000 1.095 107 A CA -0.248 51.996 52.037 0.346 0.000 0.791 107 A CB 0.605 19.863 19.000 0.429 0.000 1.029 107 A HN 0.320 nan 8.150 nan 0.000 0.489 108 Q N 0.740 120.719 119.800 0.299 0.000 2.316 108 Q HA 0.272 4.613 4.340 0.001 0.000 0.235 108 Q C 0.174 176.384 176.000 0.349 0.000 0.863 108 Q CA 0.387 56.312 55.803 0.203 0.000 0.939 108 Q CB 0.215 29.011 28.738 0.096 0.000 1.108 108 Q HN 0.655 nan 8.270 nan 0.000 0.522 109 K N 0.401 121.047 120.400 0.410 0.000 2.532 109 K HA 0.526 4.847 4.320 0.001 0.000 0.265 109 K C -1.894 174.801 176.600 0.159 0.000 0.948 109 K CA -0.658 55.807 56.287 0.296 0.000 0.842 109 K CB 1.768 34.327 32.500 0.097 0.000 1.392 109 K HN 0.121 nan 8.250 nan 0.000 0.436 110 L N 3.406 124.592 121.223 -0.061 0.000 2.385 110 L HA 0.492 4.832 4.340 0.001 0.000 0.273 110 L C -1.403 175.390 176.870 -0.128 0.000 0.990 110 L CA -0.993 53.753 54.840 -0.156 0.000 0.821 110 L CB 1.451 43.197 42.059 -0.522 0.000 1.279 110 L HN 0.570 nan 8.230 nan 0.000 0.412 111 Y N 3.947 124.229 120.300 -0.031 0.000 2.402 111 Y HA 0.596 5.146 4.550 0.001 0.000 0.332 111 Y C -0.224 175.718 175.900 0.071 0.000 0.960 111 Y CA -0.487 57.690 58.100 0.128 0.000 1.228 111 Y CB 1.232 39.762 38.460 0.117 0.000 1.120 111 Y HN 0.334 nan 8.280 nan 0.000 0.491 112 L N 3.010 124.305 121.223 0.119 0.000 2.346 112 L HA 0.660 5.001 4.340 0.001 0.000 0.274 112 L C -0.341 176.426 176.870 -0.172 0.000 1.007 112 L CA -0.740 53.987 54.840 -0.189 0.000 0.818 112 L CB 2.362 44.121 42.059 -0.499 0.000 1.284 112 L HN 0.452 nan 8.230 nan 0.000 0.424 113 T N 0.943 115.349 114.554 -0.246 0.000 2.791 113 T HA 0.387 4.738 4.350 0.001 0.000 0.288 113 T C -0.552 173.898 174.700 -0.416 0.000 0.999 113 T CA -0.539 61.422 62.100 -0.230 0.000 0.952 113 T CB 0.352 69.168 68.868 -0.087 0.000 0.938 113 T HN 0.313 nan 8.240 nan 0.000 0.444 114 H N 3.461 122.450 119.070 -0.135 0.000 2.552 114 H HA 0.441 4.998 4.556 0.001 0.000 0.311 114 H C -0.222 175.012 175.328 -0.157 0.000 1.071 114 H CA -0.374 55.605 56.048 -0.115 0.000 1.307 114 H CB 1.086 30.813 29.762 -0.059 0.000 1.416 114 H HN 0.468 nan 8.280 nan 0.000 0.464 115 I N 2.742 123.246 120.570 -0.109 0.000 2.441 115 I HA 0.037 4.207 4.170 0.001 0.000 0.295 115 I C 0.271 176.352 176.117 -0.061 0.000 0.994 115 I CA -0.668 60.513 61.300 -0.199 0.000 1.144 115 I CB 1.641 39.268 38.000 -0.621 0.000 1.314 115 I HN 0.408 nan 8.210 nan 0.000 0.445 116 D N 6.998 127.406 120.400 0.013 0.000 2.688 116 D HA 0.338 4.979 4.640 0.001 0.000 0.228 116 D C -0.194 176.201 176.300 0.157 0.000 1.116 116 D CA 0.259 54.318 54.000 0.099 0.000 1.023 116 D CB 0.457 41.338 40.800 0.135 0.000 1.100 116 D HN 0.518 nan 8.370 nan 0.000 0.487 117 A N 1.496 124.361 122.820 0.074 0.000 2.398 117 A HA 0.380 4.700 4.320 0.001 0.000 0.301 117 A C -0.186 177.467 177.584 0.115 0.000 1.041 117 A CA -0.814 51.276 52.037 0.088 0.000 0.711 117 A CB 1.727 20.636 19.000 -0.152 0.000 1.240 117 A HN 0.092 nan 8.150 nan 0.000 0.420 118 E N 1.737 122.011 120.200 0.123 0.000 2.081 118 E HA 0.460 4.811 4.350 0.001 0.000 0.281 118 E C -1.010 175.640 176.600 0.083 0.000 0.986 118 E CA -0.372 56.087 56.400 0.097 0.000 0.796 118 E CB 1.735 31.487 29.700 0.087 0.000 1.085 118 E HN 0.344 nan 8.360 nan 0.000 0.398 119 V N 3.121 123.075 119.914 0.068 0.000 2.604 119 V HA 0.160 4.281 4.120 0.001 0.000 0.305 119 V C -0.134 175.969 176.094 0.016 0.000 1.043 119 V CA -0.980 61.336 62.300 0.027 0.000 0.888 119 V CB 2.052 33.878 31.823 0.005 0.000 0.995 119 V HN 0.601 nan 8.190 nan 0.000 0.429 120 E N 2.478 122.678 120.200 0.001 0.000 2.259 120 E HA 0.605 4.955 4.350 0.001 0.000 0.281 120 E C 0.201 176.785 176.600 -0.026 0.000 1.037 120 E CA -0.107 56.295 56.400 0.003 0.000 0.854 120 E CB 1.511 31.213 29.700 0.003 0.000 1.051 120 E HN 0.896 nan 8.360 nan 0.000 0.409 121 G N 1.968 110.748 108.800 -0.032 0.000 2.698 121 G HA2 0.106 4.067 3.960 0.001 0.000 0.293 121 G HA3 0.106 4.067 3.960 0.001 0.000 0.293 121 G C -0.361 174.495 174.900 -0.072 0.000 1.437 121 G CA -0.515 44.537 45.100 -0.079 0.000 0.852 121 G HN 0.391 nan 8.290 nan 0.000 0.499 122 D N -0.071 120.294 120.400 -0.058 0.000 2.162 122 D HA 0.027 4.668 4.640 0.001 0.000 0.205 122 D C 1.052 177.355 176.300 0.004 0.000 0.964 122 D CA 1.231 55.236 54.000 0.008 0.000 0.847 122 D CB 0.260 41.068 40.800 0.013 0.000 0.988 122 D HN 0.342 nan 8.370 nan 0.000 0.480 123 T N 1.554 116.058 114.554 -0.084 0.000 2.869 123 T HA 0.248 4.598 4.350 0.001 0.000 0.295 123 T C 0.066 174.612 174.700 -0.257 0.000 0.987 123 T CA -0.129 61.942 62.100 -0.048 0.000 1.109 123 T CB 1.232 70.100 68.868 0.000 0.000 0.932 123 T HN 0.066 nan 8.240 nan 0.000 0.518 124 H N 0.710 119.856 119.070 0.126 0.000 2.821 124 H HA 0.313 4.869 4.556 0.001 0.000 0.373 124 H C -0.659 174.801 175.328 0.219 0.000 1.165 124 H CA -0.800 55.350 56.048 0.170 0.000 1.154 124 H CB 1.619 31.462 29.762 0.136 0.000 1.765 124 H HN 0.520 nan 8.280 nan 0.000 0.549 125 F N 3.641 123.726 119.950 0.226 0.000 2.518 125 F HA 0.139 4.667 4.527 0.001 0.000 0.359 125 F C -1.921 173.993 175.800 0.190 0.000 1.118 125 F CA -1.549 56.542 58.000 0.153 0.000 1.287 125 F CB 0.491 39.526 39.000 0.058 0.000 1.132 125 F HN 0.296 nan 8.300 nan 0.000 0.587 126 P HA -0.088 nan 4.420 nan 0.000 0.267 126 P C -0.823 176.523 177.300 0.076 0.000 1.201 126 P CA 0.035 63.056 63.100 -0.132 0.000 0.775 126 P CB 0.395 31.958 31.700 -0.228 0.000 0.854 127 D N 1.910 122.369 120.400 0.097 0.000 2.417 127 D HA 0.012 4.653 4.640 0.001 0.000 0.250 127 D C -0.857 175.551 176.300 0.180 0.000 1.166 127 D CA 0.157 54.217 54.000 0.099 0.000 0.881 127 D CB 0.072 40.894 40.800 0.036 0.000 1.164 127 D HN 0.270 nan 8.370 nan 0.000 0.467 128 Y N -0.223 120.150 120.300 0.122 0.000 2.350 128 Y HA 0.424 4.975 4.550 0.001 0.000 0.338 128 Y C -0.437 175.574 175.900 0.184 0.000 0.961 128 Y CA -1.257 56.931 58.100 0.147 0.000 1.100 128 Y CB 0.851 39.285 38.460 -0.044 0.000 1.179 128 Y HN -0.002 nan 8.280 nan 0.000 0.454 129 E N 4.957 125.355 120.200 0.330 0.000 1.893 129 E HA 0.190 4.541 4.350 0.001 0.000 0.269 129 E C -2.206 174.638 176.600 0.406 0.000 1.129 129 E CA -1.755 54.780 56.400 0.225 0.000 0.904 129 E CB 0.709 30.520 29.700 0.185 0.000 1.077 129 E HN 0.695 nan 8.360 nan 0.000 0.407 130 P HA -0.105 nan 4.420 nan 0.000 0.231 130 P C 0.635 178.128 177.300 0.322 0.000 1.154 130 P CA 1.493 64.848 63.100 0.425 0.000 0.762 130 P CB -0.084 31.777 31.700 0.268 0.000 0.790 131 D N -1.494 119.047 120.400 0.235 0.000 2.369 131 D HA 0.002 4.643 4.640 0.001 0.000 0.211 131 D C 1.119 177.480 176.300 0.100 0.000 1.077 131 D CA 0.107 54.190 54.000 0.139 0.000 0.842 131 D CB -0.347 40.506 40.800 0.088 0.000 0.947 131 D HN 0.033 nan 8.370 nan 0.000 0.509 132 D N -1.640 118.841 120.400 0.135 0.000 2.433 132 D HA 0.218 4.859 4.640 0.001 0.000 0.211 132 D C -0.902 175.174 176.300 -0.373 0.000 1.114 132 D CA -0.015 53.929 54.000 -0.093 0.000 0.837 132 D CB 0.343 41.102 40.800 -0.068 0.000 0.984 132 D HN 0.606 nan 8.370 nan 0.000 0.505 133 W N 0.985 122.352 121.300 0.111 0.000 3.274 133 W HA 0.309 4.970 4.660 0.001 0.000 0.327 133 W C -0.366 176.212 176.519 0.098 0.000 1.172 133 W CA -0.940 56.472 57.345 0.112 0.000 1.217 133 W CB 1.206 30.766 29.460 0.167 0.000 1.376 133 W HN -0.327 nan 8.180 nan 0.000 0.507 134 E N 1.918 122.296 120.200 0.297 0.000 2.109 134 E HA 0.375 4.725 4.350 0.001 0.000 0.278 134 E C -0.315 176.406 176.600 0.202 0.000 0.954 134 E CA -0.348 56.169 56.400 0.194 0.000 0.779 134 E CB 1.222 30.997 29.700 0.125 0.000 1.093 134 E HN 0.246 nan 8.360 nan 0.000 0.401 135 S N 3.488 119.290 115.700 0.171 0.000 2.488 135 S HA 0.101 4.571 4.470 0.001 0.000 0.278 135 S C 0.413 175.091 174.600 0.130 0.000 1.259 135 S CA -0.507 57.782 58.200 0.148 0.000 1.061 135 S CB 1.101 64.373 63.200 0.121 0.000 0.910 135 S HN 0.499 nan 8.310 nan 0.000 0.491 136 V N 5.605 125.609 119.914 0.150 0.000 3.635 136 V HA 0.434 4.555 4.120 0.001 0.000 0.266 136 V C -0.311 175.934 176.094 0.252 0.000 1.316 136 V CA 0.147 62.544 62.300 0.161 0.000 1.060 136 V CB -0.180 31.724 31.823 0.135 0.000 0.820 136 V HN 0.837 nan 8.190 nan 0.000 0.447 137 F N -0.508 119.487 119.950 0.075 0.000 2.650 137 F HA 0.699 5.227 4.527 0.001 0.000 0.310 137 F C -0.842 175.021 175.800 0.105 0.000 1.112 137 F CA -0.332 57.725 58.000 0.096 0.000 0.986 137 F CB 1.909 40.983 39.000 0.124 0.000 1.285 137 F HN -0.274 nan 8.300 nan 0.000 0.440 138 S N 4.167 119.426 115.700 -0.736 0.000 2.562 138 S HA 0.485 4.956 4.470 0.001 0.000 0.274 138 S C -1.999 172.223 174.600 -0.631 0.000 1.160 138 S CA -0.418 57.507 58.200 -0.459 0.000 0.933 138 S CB 1.295 64.385 63.200 -0.185 0.000 1.100 138 S HN 0.860 nan 8.310 nan 0.000 0.468 139 E N 4.143 124.085 120.200 -0.429 0.000 2.313 139 E HA 0.326 4.677 4.350 0.001 0.000 0.280 139 E C -1.728 174.722 176.600 -0.250 0.000 0.898 139 E CA -0.529 55.687 56.400 -0.306 0.000 0.803 139 E CB 0.928 30.526 29.700 -0.170 0.000 1.286 139 E HN 0.536 nan 8.360 nan 0.000 0.401 140 F N 4.567 124.254 119.950 -0.438 0.000 2.379 140 F HA 0.433 4.961 4.527 0.001 0.000 0.332 140 F C -0.612 174.733 175.800 -0.759 0.000 1.096 140 F CA -0.014 57.694 58.000 -0.487 0.000 1.105 140 F CB 0.766 39.559 39.000 -0.346 0.000 1.189 140 F HN 0.456 nan 8.300 nan 0.000 0.515 141 H N 3.986 122.014 119.070 -1.736 0.000 2.771 141 H HA 0.225 4.782 4.556 0.001 0.000 0.361 141 H C -1.003 173.421 175.328 -1.507 0.000 1.108 141 H CA -0.872 54.361 56.048 -1.360 0.000 1.201 141 H CB 1.860 30.715 29.762 -1.512 0.000 1.681 141 H HN 0.590 nan 8.280 nan 0.000 0.534 142 D N 0.789 120.836 120.400 -0.588 0.000 2.354 142 D HA 0.327 4.968 4.640 0.001 0.000 0.247 142 D C 0.360 176.542 176.300 -0.197 0.000 1.138 142 D CA -0.349 53.477 54.000 -0.291 0.000 0.958 142 D CB 1.644 42.426 40.800 -0.030 0.000 1.144 142 D HN 0.589 nan 8.370 nan 0.000 0.458 143 A N 0.960 123.732 122.820 -0.079 0.000 2.386 143 A HA 0.383 4.704 4.320 0.001 0.000 0.246 143 A C 0.027 177.618 177.584 0.011 0.000 1.089 143 A CA -0.000 52.040 52.037 0.005 0.000 0.790 143 A CB 0.368 19.363 19.000 -0.010 0.000 1.042 143 A HN 0.686 nan 8.150 nan 0.000 0.497 144 D N -2.062 118.356 120.400 0.029 0.000 2.921 144 D HA 0.480 5.121 4.640 0.001 0.000 0.329 144 D C 0.511 176.823 176.300 0.020 0.000 1.293 144 D CA 0.098 54.113 54.000 0.025 0.000 0.964 144 D CB 0.490 41.313 40.800 0.038 0.000 1.435 144 D HN 0.540 nan 8.370 nan 0.000 0.548 145 A N -1.044 121.788 122.820 0.020 0.000 2.070 145 A HA -0.123 4.197 4.320 0.001 0.000 0.220 145 A C 1.727 179.322 177.584 0.018 0.000 1.159 145 A CA 1.756 53.802 52.037 0.015 0.000 0.656 145 A CB -0.614 18.395 19.000 0.015 0.000 0.800 145 A HN 0.418 nan 8.150 nan 0.000 0.453 146 Q N -0.617 119.198 119.800 0.025 0.000 2.280 146 Q HA 0.205 4.546 4.340 0.001 0.000 0.228 146 Q C -0.497 175.518 176.000 0.025 0.000 0.857 146 Q CA 0.136 55.954 55.803 0.024 0.000 0.939 146 Q CB 0.622 29.373 28.738 0.023 0.000 1.114 146 Q HN 0.533 nan 8.270 nan 0.000 0.514 147 N N -0.235 118.486 118.700 0.035 0.000 2.407 147 N HA 0.092 4.833 4.740 0.001 0.000 0.277 147 N C 0.061 175.601 175.510 0.051 0.000 0.995 147 N CA 0.098 53.172 53.050 0.039 0.000 0.903 147 N CB 1.935 40.468 38.487 0.076 0.000 1.218 147 N HN 0.082 nan 8.380 nan 0.000 0.487 148 S N 1.189 116.931 115.700 0.071 0.000 2.447 148 S HA -0.055 4.416 4.470 0.001 0.000 0.233 148 S C 0.291 174.765 174.600 -0.209 0.000 1.006 148 S CA 0.957 59.153 58.200 -0.007 0.000 0.957 148 S CB -0.112 63.147 63.200 0.098 0.000 0.773 148 S HN 0.628 nan 8.310 nan 0.000 0.507 149 H N -0.392 118.704 119.070 0.043 0.000 2.977 149 H HA 0.636 5.192 4.556 0.001 0.000 0.350 149 H C -0.741 174.615 175.328 0.047 0.000 1.238 149 H CA -0.690 55.379 56.048 0.035 0.000 1.124 149 H CB 1.371 31.139 29.762 0.010 0.000 1.866 149 H HN 0.017 nan 8.280 nan 0.000 0.550 150 S N 0.796 116.558 115.700 0.104 0.000 2.580 150 S HA 0.370 4.841 4.470 0.001 0.000 0.274 150 S C -1.158 173.340 174.600 -0.170 0.000 1.329 150 S CA -0.410 57.688 58.200 -0.170 0.000 1.036 150 S CB -0.042 63.135 63.200 -0.038 0.000 0.919 150 S HN 0.490 nan 8.310 nan 0.000 0.515 151 Y N -1.418 118.551 120.300 -0.551 0.000 2.571 151 Y HA 0.718 5.269 4.550 0.001 0.000 0.341 151 Y C -0.771 174.718 175.900 -0.686 0.000 1.076 151 Y CA -1.539 56.230 58.100 -0.551 0.000 1.029 151 Y CB 0.538 38.627 38.460 -0.617 0.000 1.308 151 Y HN 0.586 nan 8.280 nan 0.000 0.461 152 C N 4.028 123.087 119.300 -0.402 0.000 2.397 152 C HA 0.737 5.198 4.460 0.001 0.000 0.325 152 C C -1.184 173.645 174.990 -0.268 0.000 1.201 152 C CA -0.868 57.957 59.018 -0.321 0.000 1.377 152 C CB -1.004 26.751 27.740 0.026 0.000 2.038 152 C HN 0.662 nan 8.230 nan 0.000 0.457 153 F N 3.812 123.652 119.950 -0.183 0.000 2.412 153 F HA 0.568 5.096 4.527 0.001 0.000 0.348 153 F C 0.527 176.267 175.800 -0.100 0.000 1.102 153 F CA 0.030 57.809 58.000 -0.368 0.000 1.196 153 F CB 0.701 39.216 39.000 -0.809 0.000 1.144 153 F HN 0.613 nan 8.300 nan 0.000 0.541 154 E N 3.137 123.476 120.200 0.231 0.000 2.331 154 E HA 0.639 4.990 4.350 0.001 0.000 0.275 154 E C -1.745 175.035 176.600 0.299 0.000 0.895 154 E CA -0.574 55.980 56.400 0.257 0.000 0.753 154 E CB 1.799 31.643 29.700 0.239 0.000 1.216 154 E HN 0.576 nan 8.360 nan 0.000 0.434 155 I N 4.306 125.058 120.570 0.303 0.000 2.465 155 I HA 0.400 4.570 4.170 0.001 0.000 0.291 155 I C -1.068 175.097 176.117 0.080 0.000 1.014 155 I CA -0.869 60.501 61.300 0.117 0.000 1.093 155 I CB 1.443 39.462 38.000 0.031 0.000 1.267 155 I HN 0.388 nan 8.210 nan 0.000 0.431 156 L N 5.789 127.018 121.223 0.009 0.000 2.381 156 L HA 0.538 4.878 4.340 0.001 0.000 0.268 156 L C -0.565 176.467 176.870 0.270 0.000 0.997 156 L CA -0.433 54.491 54.840 0.140 0.000 0.818 156 L CB 1.993 44.096 42.059 0.075 0.000 1.310 156 L HN 0.492 nan 8.230 nan 0.000 0.416 157 E N 1.288 121.694 120.200 0.343 0.000 2.199 157 E HA 0.430 4.780 4.350 0.001 0.000 0.269 157 E C -0.986 175.745 176.600 0.217 0.000 0.899 157 E CA -1.055 55.519 56.400 0.290 0.000 0.772 157 E CB 2.492 32.264 29.700 0.120 0.000 1.155 157 E HN 0.347 nan 8.360 nan 0.000 0.408 158 R N 1.991 122.424 120.500 -0.112 0.000 2.370 158 R HA 0.099 4.440 4.340 0.001 0.000 0.309 158 R C 0.078 176.170 176.300 -0.346 0.000 1.059 158 R CA -0.114 55.531 56.100 -0.758 0.000 0.981 158 R CB 0.358 30.084 30.300 -0.957 0.000 0.972 158 R HN 0.424 nan 8.270 nan 0.000 0.437 159 R N 0.000 120.304 120.500 -0.327 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.001 56.100 -0.165 0.000 0.921 159 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535