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 3doy_1_D DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 9 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 9 Q CB 0.000 28.517 28.738 -0.368 0.000 1.108 10 S N -1.342 114.262 115.700 -0.159 0.000 2.632 10 S HA 0.165 4.635 4.470 0.001 0.000 0.237 10 S C -0.595 173.954 174.600 -0.085 0.000 1.037 10 S CA 0.344 58.538 58.200 -0.009 0.000 1.009 10 S CB 0.491 63.694 63.200 0.004 0.000 0.974 10 S HN 0.385 nan 8.310 nan 0.000 0.544 11 Q N 0.314 119.860 119.800 -0.423 0.000 2.285 11 Q HA 0.569 4.910 4.340 0.001 0.000 0.269 11 Q C -2.076 173.504 176.000 -0.700 0.000 1.030 11 Q CA -0.633 54.948 55.803 -0.371 0.000 0.788 11 Q CB 1.057 29.648 28.738 -0.246 0.000 1.266 11 Q HN 0.299 nan 8.270 nan 0.000 0.438 12 F N 2.673 122.460 119.950 -0.272 0.000 2.540 12 F HA 0.568 5.096 4.527 0.001 0.000 0.317 12 F C -0.685 175.014 175.800 -0.168 0.000 1.104 12 F CA -0.675 57.256 58.000 -0.115 0.000 0.913 12 F CB 1.132 40.081 39.000 -0.085 0.000 1.170 12 F HN 0.427 nan 8.300 nan 0.000 0.450 13 F N 1.753 121.977 119.950 0.457 0.000 2.410 13 F HA 0.375 4.902 4.527 0.001 0.000 0.324 13 F C 1.542 177.381 175.800 0.064 0.000 1.093 13 F CA -0.721 57.363 58.000 0.141 0.000 1.028 13 F CB 0.322 39.355 39.000 0.056 0.000 1.309 13 F HN 0.390 nan 8.300 nan 0.000 0.499 14 I N 1.551 122.219 120.570 0.163 0.000 2.236 14 I HA -0.284 3.886 4.170 0.001 0.000 0.249 14 I C 2.414 178.574 176.117 0.072 0.000 1.102 14 I CA 1.701 63.042 61.300 0.069 0.000 1.365 14 I CB -0.630 37.395 38.000 0.042 0.000 1.051 14 I HN 0.659 nan 8.210 nan 0.000 0.420 15 E N -0.730 119.480 120.200 0.017 0.000 2.204 15 E HA -0.254 4.096 4.350 0.001 0.000 0.194 15 E C 1.915 178.541 176.600 0.044 0.000 0.989 15 E CA 1.814 58.189 56.400 -0.041 0.000 0.824 15 E CB -0.913 28.692 29.700 -0.159 0.000 0.756 15 E HN 0.683 nan 8.360 nan 0.000 0.477 16 H N 0.740 119.985 119.070 0.292 0.000 2.384 16 H HA 0.209 4.767 4.556 0.002 0.000 0.300 16 H C 2.298 177.928 175.328 0.505 0.000 1.057 16 H CA 1.086 57.419 56.048 0.474 0.000 1.370 16 H CB 0.047 30.073 29.762 0.441 0.000 1.417 16 H HN 0.032 nan 8.280 nan 0.000 0.527 17 I N 0.273 121.085 120.570 0.403 0.000 2.286 17 I HA -0.232 3.939 4.170 0.001 0.000 0.248 17 I C 1.607 177.847 176.117 0.206 0.000 1.115 17 I CA 0.680 62.139 61.300 0.264 0.000 1.392 17 I CB -0.055 37.952 38.000 0.012 0.000 1.065 17 I HN 0.205 nan 8.210 nan 0.000 0.418 18 L N 0.261 121.578 121.223 0.157 0.000 2.083 18 L HA -0.207 4.133 4.340 0.001 0.000 0.209 18 L C 2.378 179.288 176.870 0.067 0.000 1.083 18 L CA 1.821 56.715 54.840 0.091 0.000 0.752 18 L CB -0.750 41.351 42.059 0.070 0.000 0.899 18 L HN 0.290 nan 8.230 nan 0.000 0.433 19 Q N -1.598 118.277 119.800 0.125 0.000 2.472 19 Q HA -0.019 4.322 4.340 0.001 0.000 0.208 19 Q C 1.357 177.263 176.000 -0.157 0.000 0.958 19 Q CA 0.458 56.267 55.803 0.010 0.000 0.932 19 Q CB 0.428 29.221 28.738 0.092 0.000 1.007 19 Q HN 0.404 nan 8.270 nan 0.000 0.508 20 I N -0.577 119.942 120.570 -0.085 0.000 3.366 20 I HA 0.074 4.245 4.170 0.001 0.000 0.267 20 I C 0.821 176.739 176.117 -0.331 0.000 1.149 20 I CA 0.415 61.520 61.300 -0.324 0.000 1.436 20 I CB -0.352 37.503 38.000 -0.242 0.000 1.379 20 I HN 0.078 nan 8.210 nan 0.000 0.460 21 L N 3.628 124.805 121.223 -0.076 0.000 2.371 21 L HA 0.165 4.506 4.340 0.001 0.000 0.272 21 L C -1.118 175.752 176.870 -0.000 0.000 1.124 21 L CA -1.042 53.792 54.840 -0.009 0.000 0.816 21 L CB 0.608 42.720 42.059 0.088 0.000 1.129 21 L HN -0.001 nan 8.230 nan 0.000 0.448 22 P HA -0.048 nan 4.420 nan 0.000 0.231 22 P C 0.020 177.262 177.300 -0.096 0.000 1.168 22 P CA 0.477 63.508 63.100 -0.114 0.000 0.779 22 P CB 0.118 31.685 31.700 -0.222 0.000 0.844 23 H N 0.721 119.739 119.070 -0.087 0.000 2.928 23 H HA 0.277 4.834 4.556 0.001 0.000 0.338 23 H C 1.086 176.393 175.328 -0.035 0.000 1.047 23 H CA 0.594 56.604 56.048 -0.064 0.000 1.435 23 H CB 0.264 29.990 29.762 -0.060 0.000 1.428 23 H HN -0.061 nan 8.280 nan 0.000 0.590 24 R N 1.110 121.658 120.500 0.080 0.000 2.922 24 R HA 0.219 4.560 4.340 0.001 0.000 0.256 24 R C -0.834 175.527 176.300 0.102 0.000 1.138 24 R CA -1.319 54.831 56.100 0.083 0.000 0.995 24 R CB 0.843 31.176 30.300 0.055 0.000 1.226 24 R HN 0.665 nan 8.270 nan 0.000 0.481 25 Y N 3.549 123.853 120.300 0.006 0.000 2.712 25 Y HA 0.063 4.615 4.550 0.004 0.000 0.333 25 Y C -1.143 174.752 175.900 -0.009 0.000 1.225 25 Y CA -0.357 57.744 58.100 0.001 0.000 1.499 25 Y CB 0.606 39.065 38.460 -0.002 0.000 1.288 25 Y HN 0.276 nan 8.280 nan 0.000 0.575 26 P HA 0.185 nan 4.420 nan 0.000 0.228 26 P C -0.621 176.458 177.300 -0.370 0.000 1.873 26 P CA 0.063 62.605 63.100 -0.930 0.000 1.033 26 P CB 0.371 31.348 31.700 -1.205 0.000 1.707 27 M N -0.037 119.468 119.600 -0.159 0.000 2.414 27 M HA 0.198 4.678 4.480 0.001 0.000 0.357 27 M C -0.120 176.203 176.300 0.040 0.000 1.059 27 M CA -0.500 54.772 55.300 -0.047 0.000 0.959 27 M CB 0.623 33.219 32.600 -0.007 0.000 1.522 27 M HN 0.023 nan 8.290 nan 0.000 0.551 28 L N 2.217 123.456 121.223 0.027 0.000 2.270 28 L HA 0.391 4.731 4.340 0.001 0.000 0.286 28 L C -0.185 176.686 176.870 0.002 0.000 1.059 28 L CA 0.329 55.183 54.840 0.023 0.000 0.839 28 L CB 0.096 42.190 42.059 0.058 0.000 1.221 28 L HN 0.229 nan 8.230 nan 0.000 0.431 29 L N 6.111 127.322 121.223 -0.020 0.000 3.034 29 L HA 0.404 4.744 4.340 0.001 0.000 0.245 29 L C -0.722 176.208 176.870 0.100 0.000 1.295 29 L CA -0.306 54.571 54.840 0.062 0.000 1.068 29 L CB 0.107 42.246 42.059 0.133 0.000 1.426 29 L HN 0.319 nan 8.230 nan 0.000 0.531 30 V N -1.625 118.298 119.914 0.015 0.000 2.623 30 V HA 0.296 4.417 4.120 0.001 0.000 0.304 30 V C -0.237 175.794 176.094 -0.106 0.000 1.054 30 V CA -0.540 61.766 62.300 0.010 0.000 0.882 30 V CB 2.488 34.266 31.823 -0.074 0.000 1.002 30 V HN 0.103 nan 8.190 nan 0.000 0.424 31 D N 2.277 122.546 120.400 -0.218 0.000 2.379 31 D HA 0.176 4.817 4.640 0.001 0.000 0.218 31 D C 0.748 176.823 176.300 -0.376 0.000 1.006 31 D CA 0.473 54.311 54.000 -0.270 0.000 0.893 31 D CB 1.193 41.822 40.800 -0.286 0.000 1.019 31 D HN 0.473 nan 8.370 nan 0.000 0.503 32 R N 0.306 120.441 120.500 -0.609 0.000 2.643 32 R HA 0.348 4.689 4.340 0.001 0.000 0.269 32 R C -1.803 174.208 176.300 -0.482 0.000 1.037 32 R CA -0.546 55.203 56.100 -0.585 0.000 0.894 32 R CB 1.777 31.640 30.300 -0.728 0.000 1.238 32 R HN -0.231 nan 8.270 nan 0.000 0.459 33 I N 3.483 123.836 120.570 -0.362 0.000 2.354 33 I HA 0.211 4.382 4.170 0.001 0.000 0.292 33 I C 1.324 177.354 176.117 -0.145 0.000 0.989 33 I CA -0.411 60.754 61.300 -0.224 0.000 1.188 33 I CB 1.425 39.310 38.000 -0.191 0.000 1.342 33 I HN 0.911 nan 8.210 nan 0.000 0.457 34 T N 1.015 115.533 114.554 -0.061 0.000 3.023 34 T HA 0.236 4.586 4.350 0.001 0.000 0.249 34 T C 0.521 175.215 174.700 -0.011 0.000 1.050 34 T CA 0.093 62.169 62.100 -0.039 0.000 1.088 34 T CB 0.859 69.734 68.868 0.012 0.000 0.946 34 T HN 0.588 nan 8.240 nan 0.000 0.480 35 E N -0.126 120.085 120.200 0.018 0.000 2.321 35 E HA 0.613 4.964 4.350 0.001 0.000 0.278 35 E C -2.290 174.362 176.600 0.087 0.000 0.902 35 E CA -0.812 55.616 56.400 0.047 0.000 0.758 35 E CB 2.602 32.325 29.700 0.037 0.000 1.213 35 E HN 0.301 nan 8.360 nan 0.000 0.426 36 L N 3.165 124.464 121.223 0.126 0.000 2.505 36 L HA 0.419 4.760 4.340 0.001 0.000 0.266 36 L C -1.721 175.227 176.870 0.131 0.000 0.954 36 L CA -0.225 54.709 54.840 0.156 0.000 0.852 36 L CB 1.815 44.038 42.059 0.273 0.000 1.282 36 L HN 0.523 nan 8.230 nan 0.000 0.403 37 Q N 4.008 123.870 119.800 0.104 0.000 2.363 37 Q HA 0.550 4.891 4.340 0.001 0.000 0.265 37 Q C -0.227 175.821 176.000 0.080 0.000 1.032 37 Q CA -0.719 55.136 55.803 0.087 0.000 0.746 37 Q CB 2.094 30.879 28.738 0.077 0.000 1.237 37 Q HN 0.834 nan 8.270 nan 0.000 0.475 38 A N 3.273 126.136 122.820 0.071 0.000 2.591 38 A HA -0.106 4.214 4.320 0.001 0.000 0.244 38 A C 0.415 178.038 177.584 0.067 0.000 1.031 38 A CA 0.860 52.928 52.037 0.051 0.000 0.767 38 A CB -0.447 18.577 19.000 0.040 0.000 0.942 38 A HN 1.092 nan 8.150 nan 0.000 0.514 39 N N 0.573 119.327 118.700 0.090 0.000 2.778 39 N HA -0.264 4.477 4.740 0.001 0.000 0.249 39 N C 0.693 176.276 175.510 0.122 0.000 1.069 39 N CA 1.904 55.024 53.050 0.116 0.000 0.831 39 N CB -0.891 37.614 38.487 0.031 0.000 1.142 39 N HN 0.866 nan 8.380 nan 0.000 0.573 40 Q N -1.003 118.868 119.800 0.118 0.000 2.589 40 Q HA 0.208 4.549 4.340 0.001 0.000 0.216 40 Q C -0.096 175.972 176.000 0.112 0.000 0.774 40 Q CA 0.614 56.483 55.803 0.109 0.000 0.909 40 Q CB 0.684 29.473 28.738 0.085 0.000 1.283 40 Q HN 0.443 nan 8.270 nan 0.000 0.597 41 K N -0.433 120.028 120.400 0.102 0.000 2.617 41 K HA 0.679 5.000 4.320 0.001 0.000 0.293 41 K C -1.612 175.042 176.600 0.091 0.000 1.034 41 K CA -0.773 55.575 56.287 0.101 0.000 0.884 41 K CB 1.889 34.449 32.500 0.101 0.000 1.541 41 K HN 0.073 nan 8.250 nan 0.000 0.409 42 I N 0.752 121.372 120.570 0.084 0.000 2.787 42 I HA 0.458 4.628 4.170 0.001 0.000 0.294 42 I C -1.852 174.281 176.117 0.027 0.000 1.365 42 I CA -1.009 60.330 61.300 0.065 0.000 1.029 42 I CB 2.309 40.349 38.000 0.066 0.000 1.313 42 I HN 0.496 nan 8.210 nan 0.000 0.431 43 V N 6.726 126.631 119.914 -0.014 0.000 2.483 43 V HA 0.935 5.055 4.120 0.001 0.000 0.297 43 V C -0.022 176.030 176.094 -0.071 0.000 1.027 43 V CA -0.117 62.106 62.300 -0.129 0.000 0.855 43 V CB 1.047 32.766 31.823 -0.173 0.000 0.995 43 V HN 0.874 nan 8.190 nan 0.000 0.424 44 A N 4.552 127.350 122.820 -0.036 0.000 2.524 44 A HA 1.099 5.420 4.320 0.001 0.000 0.289 44 A C -1.465 176.159 177.584 0.067 0.000 1.248 44 A CA -0.618 51.424 52.037 0.007 0.000 0.712 44 A CB 2.233 21.230 19.000 -0.004 0.000 1.312 44 A HN 1.599 nan 8.150 nan 0.000 0.441 45 Y N -1.704 118.508 120.300 -0.145 0.000 2.662 45 Y HA 0.734 5.285 4.550 0.001 0.000 0.334 45 Y C -1.171 174.588 175.900 -0.235 0.000 1.185 45 Y CA -0.919 56.973 58.100 -0.346 0.000 1.074 45 Y CB 1.179 39.466 38.460 -0.288 0.000 1.330 45 Y HN 0.751 nan 8.280 nan 0.000 0.458 46 K N 2.700 122.993 120.400 -0.179 0.000 2.426 46 K HA 0.433 4.753 4.320 0.001 0.000 0.254 46 K C -1.475 175.108 176.600 -0.028 0.000 0.936 46 K CA -0.784 55.439 56.287 -0.107 0.000 0.801 46 K CB 1.206 33.685 32.500 -0.036 0.000 1.139 46 K HN 0.848 nan 8.250 nan 0.000 0.424 47 N N 3.427 122.148 118.700 0.035 0.000 2.518 47 N HA 0.180 4.920 4.740 0.001 0.000 0.266 47 N C -0.483 174.995 175.510 -0.053 0.000 1.196 47 N CA -0.056 53.017 53.050 0.039 0.000 0.947 47 N CB 0.547 39.086 38.487 0.087 0.000 1.098 47 N HN 0.453 nan 8.380 nan 0.000 0.450 48 I N 1.127 121.657 120.570 -0.067 0.000 2.339 48 I HA 0.249 4.419 4.170 0.001 0.000 0.290 48 I C 0.801 176.955 176.117 0.061 0.000 0.994 48 I CA -0.311 60.955 61.300 -0.058 0.000 1.191 48 I CB 0.642 38.574 38.000 -0.114 0.000 1.343 48 I HN 0.281 nan 8.210 nan 0.000 0.458 49 T N 4.411 119.062 114.554 0.162 0.000 2.907 49 T HA 0.371 4.722 4.350 0.001 0.000 0.292 49 T C 0.566 175.406 174.700 0.233 0.000 1.043 49 T CA -0.406 61.791 62.100 0.163 0.000 1.003 49 T CB 1.113 70.067 68.868 0.143 0.000 1.084 49 T HN 0.366 nan 8.240 nan 0.000 0.483 50 F N 3.255 123.197 119.950 -0.012 0.000 2.365 50 F HA 0.153 4.680 4.527 -0.001 0.000 0.300 50 F C 1.628 177.528 175.800 0.167 0.000 1.090 50 F CA 0.948 58.903 58.000 -0.075 0.000 1.408 50 F CB 0.013 38.948 39.000 -0.108 0.000 1.060 50 F HN 0.570 nan 8.300 nan 0.000 0.534 51 N N 1.814 120.653 118.700 0.232 0.000 2.715 51 N HA -0.026 4.714 4.740 0.001 0.000 0.254 51 N C -1.141 174.456 175.510 0.146 0.000 1.306 51 N CA 0.244 53.397 53.050 0.170 0.000 0.956 51 N CB -0.540 38.047 38.487 0.167 0.000 1.296 51 N HN 0.392 nan 8.380 nan 0.000 0.512 52 E N -0.947 119.352 120.200 0.165 0.000 2.210 52 E HA 0.048 4.399 4.350 0.001 0.000 0.266 52 E C -0.120 176.482 176.600 0.002 0.000 0.883 52 E CA -0.585 55.883 56.400 0.113 0.000 0.761 52 E CB 1.573 31.329 29.700 0.094 0.000 1.156 52 E HN 0.123 nan 8.360 nan 0.000 0.412 53 D N 1.960 122.357 120.400 -0.004 0.000 2.158 53 D HA -0.188 4.453 4.640 0.001 0.000 0.197 53 D C 1.659 177.878 176.300 -0.135 0.000 0.995 53 D CA 1.023 54.999 54.000 -0.040 0.000 0.846 53 D CB 0.149 40.952 40.800 0.006 0.000 0.941 53 D HN 0.291 nan 8.370 nan 0.000 0.456 54 V N -0.505 119.254 119.914 -0.259 0.000 2.546 54 V HA -0.241 3.880 4.120 0.001 0.000 0.254 54 V C 1.836 177.710 176.094 -0.368 0.000 1.076 54 V CA 1.636 63.709 62.300 -0.379 0.000 1.087 54 V CB -0.662 30.825 31.823 -0.560 0.000 0.674 54 V HN 0.280 nan 8.190 nan 0.000 0.470 55 F N 0.100 119.955 119.950 -0.159 0.000 2.604 55 F HA -0.025 4.501 4.527 -0.000 0.000 0.298 55 F C 2.261 177.955 175.800 -0.176 0.000 1.131 55 F CA 0.888 58.773 58.000 -0.191 0.000 1.457 55 F CB -0.321 38.468 39.000 -0.352 0.000 1.095 55 F HN 0.250 nan 8.300 nan 0.000 0.574 56 N N 0.247 118.941 118.700 -0.012 0.000 2.223 56 N HA -0.094 4.647 4.740 0.001 0.000 0.185 56 N C 1.961 177.481 175.510 0.018 0.000 1.016 56 N CA 1.416 54.469 53.050 0.006 0.000 0.863 56 N CB -0.353 38.131 38.487 -0.005 0.000 0.983 56 N HN 0.328 nan 8.380 nan 0.000 0.429 57 G N -2.057 106.726 108.800 -0.028 0.000 3.377 57 G HA2 -0.020 3.941 3.960 0.001 0.000 0.257 57 G HA3 -0.020 3.941 3.960 0.001 0.000 0.257 57 G C 0.011 174.807 174.900 -0.172 0.000 1.038 57 G CA -0.070 45.002 45.100 -0.047 0.000 0.809 57 G HN 0.282 nan 8.290 nan 0.000 0.526 58 H N -0.256 118.601 119.070 -0.355 0.000 2.490 58 H HA 0.441 4.997 4.556 0.001 0.000 0.230 58 H C -1.505 173.586 175.328 -0.396 0.000 1.417 58 H CA -0.439 55.073 56.048 -0.894 0.000 1.449 58 H CB -0.093 29.200 29.762 -0.781 0.000 1.649 58 H HN 0.043 nan 8.280 nan 0.000 0.519 59 F N 0.866 120.877 119.950 0.102 0.000 2.640 59 F HA 0.431 4.959 4.527 0.002 0.000 0.324 59 F C -2.080 173.766 175.800 0.076 0.000 1.077 59 F CA -2.663 55.344 58.000 0.012 0.000 0.965 59 F CB 0.921 39.865 39.000 -0.092 0.000 1.351 59 F HN 0.194 nan 8.300 nan 0.000 0.487 60 P HA 0.081 nan 4.420 nan 0.000 0.263 60 P C -0.356 177.047 177.300 0.172 0.000 1.195 60 P CA 0.692 63.900 63.100 0.181 0.000 0.762 60 P CB 0.170 31.952 31.700 0.137 0.000 0.799 61 N N 1.092 119.897 118.700 0.174 0.000 2.753 61 N HA -0.193 4.547 4.740 0.001 0.000 0.251 61 N C -0.049 175.539 175.510 0.129 0.000 1.097 61 N CA 1.149 54.279 53.050 0.133 0.000 0.786 61 N CB -0.961 37.576 38.487 0.083 0.000 1.137 61 N HN 0.491 nan 8.380 nan 0.000 0.566 62 K N -0.178 120.333 120.400 0.185 0.000 3.072 62 K HA 0.176 4.496 4.320 0.001 0.000 0.216 62 K C -2.953 173.801 176.600 0.258 0.000 1.253 62 K CA -0.810 55.585 56.287 0.179 0.000 0.891 62 K CB 1.382 33.969 32.500 0.145 0.000 1.224 62 K HN -0.077 nan 8.250 nan 0.000 0.570 63 P HA 0.227 nan 4.420 nan 0.000 0.270 63 P C -0.353 177.090 177.300 0.238 0.000 1.242 63 P CA -0.045 63.158 63.100 0.171 0.000 0.768 63 P CB 0.468 32.077 31.700 -0.151 0.000 0.820 64 I N 4.189 125.071 120.570 0.522 0.000 2.534 64 I HA 0.266 4.437 4.170 0.001 0.000 0.288 64 I C 0.051 176.565 176.117 0.661 0.000 1.077 64 I CA -1.164 60.455 61.300 0.532 0.000 1.051 64 I CB 1.836 40.109 38.000 0.456 0.000 1.234 64 I HN 0.146 nan 8.210 nan 0.000 0.425 65 F N 8.328 128.521 119.950 0.405 0.000 2.506 65 F HA 0.323 4.850 4.527 0.000 0.000 0.371 65 F C -1.957 173.766 175.800 -0.128 0.000 1.078 65 F CA -2.049 56.008 58.000 0.096 0.000 1.195 65 F CB 0.460 39.544 39.000 0.139 0.000 1.099 65 F HN 0.223 nan 8.300 nan 0.000 0.548 66 P HA 0.023 nan 4.420 nan 0.000 0.261 66 P C 0.684 177.626 177.300 -0.597 0.000 1.183 66 P CA 0.612 63.175 63.100 -0.895 0.000 0.761 66 P CB 0.725 31.779 31.700 -1.077 0.000 0.785 67 G N 3.018 111.493 108.800 -0.542 0.000 2.440 67 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 67 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 67 G C 1.375 176.151 174.900 -0.207 0.000 1.154 67 G CA 1.104 45.764 45.100 -0.733 0.000 0.767 67 G HN 0.494 nan 8.290 nan 0.000 0.552 68 V N -0.879 118.928 119.914 -0.178 0.000 2.594 68 V HA -0.009 4.112 4.120 0.001 0.000 0.253 68 V C 2.608 178.655 176.094 -0.079 0.000 1.069 68 V CA 1.484 63.762 62.300 -0.036 0.000 1.082 68 V CB -0.482 31.284 31.823 -0.096 0.000 0.680 68 V HN 0.336 nan 8.190 nan 0.000 0.469 69 L N -0.639 120.435 121.223 -0.248 0.000 2.240 69 L HA 0.055 4.396 4.340 0.001 0.000 0.211 69 L C 2.586 179.482 176.870 0.045 0.000 1.106 69 L CA 1.282 55.975 54.840 -0.245 0.000 0.793 69 L CB -0.352 41.286 42.059 -0.702 0.000 0.927 69 L HN 0.280 nan 8.230 nan 0.000 0.446 70 I N -0.859 119.799 120.570 0.147 0.000 2.252 70 I HA -0.241 3.930 4.170 0.001 0.000 0.245 70 I C 2.413 178.709 176.117 0.297 0.000 1.102 70 I CA 0.948 62.494 61.300 0.410 0.000 1.385 70 I CB -0.207 38.050 38.000 0.429 0.000 1.064 70 I HN 0.007 nan 8.210 nan 0.000 0.414 71 V N 0.743 120.803 119.914 0.243 0.000 2.358 71 V HA -0.264 3.856 4.120 0.001 0.000 0.246 71 V C 2.523 178.729 176.094 0.186 0.000 1.047 71 V CA 2.074 64.499 62.300 0.208 0.000 1.035 71 V CB -0.607 31.332 31.823 0.193 0.000 0.658 71 V HN 0.424 nan 8.190 nan 0.000 0.452 72 E N 1.200 121.500 120.200 0.166 0.000 2.085 72 E HA -0.173 4.177 4.350 0.001 0.000 0.194 72 E C 2.184 178.767 176.600 -0.028 0.000 0.994 72 E CA 1.858 58.364 56.400 0.177 0.000 0.801 72 E CB -0.861 28.903 29.700 0.107 0.000 0.743 72 E HN 0.469 nan 8.360 nan 0.000 0.453 73 G N 0.182 108.922 108.800 -0.101 0.000 2.418 73 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 73 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 73 G C 1.629 175.948 174.900 -0.968 0.000 1.158 73 G CA 1.154 45.967 45.100 -0.479 0.000 0.771 73 G HN 0.283 nan 8.290 nan 0.000 0.545 74 M N 0.779 119.982 119.600 -0.661 0.000 2.159 74 M HA 0.026 4.507 4.480 0.001 0.000 0.263 74 M C 3.049 179.195 176.300 -0.257 0.000 1.063 74 M CA 1.303 56.347 55.300 -0.427 0.000 1.110 74 M CB -0.227 32.334 32.600 -0.065 0.000 1.374 74 M HN 0.305 nan 8.290 nan 0.000 0.411 75 A N 0.172 122.885 122.820 -0.178 0.000 1.902 75 A HA -0.218 4.103 4.320 0.001 0.000 0.217 75 A C 2.015 179.425 177.584 -0.290 0.000 1.181 75 A CA 1.620 53.501 52.037 -0.260 0.000 0.623 75 A CB -0.704 18.035 19.000 -0.436 0.000 0.818 75 A HN 0.568 nan 8.150 nan 0.000 0.443 76 Q N -0.414 119.194 119.800 -0.320 0.000 2.119 76 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 76 Q C 2.446 178.310 176.000 -0.226 0.000 0.972 76 Q CA 1.623 57.218 55.803 -0.346 0.000 0.847 76 Q CB -0.183 28.282 28.738 -0.454 0.000 0.903 76 Q HN 0.657 nan 8.270 nan 0.000 0.433 77 S N 0.373 115.926 115.700 -0.246 0.000 2.368 77 S HA -0.122 4.348 4.470 0.001 0.000 0.225 77 S C 1.947 176.513 174.600 -0.058 0.000 1.030 77 S CA 1.115 59.236 58.200 -0.131 0.000 0.999 77 S CB -0.578 62.545 63.200 -0.128 0.000 0.844 77 S HN 0.632 nan 8.310 nan 0.000 0.459 78 G N 1.348 110.089 108.800 -0.097 0.000 2.446 78 G HA2 -0.103 3.858 3.960 0.001 0.000 0.217 78 G HA3 -0.103 3.858 3.960 0.001 0.000 0.217 78 G C 1.471 176.289 174.900 -0.137 0.000 1.168 78 G CA 0.991 46.045 45.100 -0.077 0.000 0.771 78 G HN 0.564 nan 8.290 nan 0.000 0.551 79 G N 0.207 108.919 108.800 -0.146 0.000 2.442 79 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 79 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 79 G C 1.634 176.457 174.900 -0.128 0.000 1.141 79 G CA 0.881 45.888 45.100 -0.155 0.000 0.763 79 G HN 0.386 nan 8.290 nan 0.000 0.554 80 F N 0.556 120.387 119.950 -0.198 0.000 2.186 80 F HA 0.048 4.576 4.527 0.001 0.000 0.299 80 F C 2.251 177.939 175.800 -0.187 0.000 1.090 80 F CA 1.106 59.001 58.000 -0.174 0.000 1.307 80 F CB -0.029 38.857 39.000 -0.191 0.000 1.019 80 F HN 0.130 nan 8.300 nan 0.000 0.489 81 L N 0.777 121.977 121.223 -0.038 0.000 2.027 81 L HA 0.009 4.350 4.340 0.001 0.000 0.206 81 L C 2.477 179.061 176.870 -0.477 0.000 1.074 81 L CA 2.093 56.843 54.840 -0.150 0.000 0.745 81 L CB -1.515 40.496 42.059 -0.080 0.000 0.898 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 A N -0.612 121.743 122.820 -0.775 0.000 1.859 82 A HA -0.309 4.012 4.320 0.001 0.000 0.217 82 A C 2.315 179.383 177.584 -0.861 0.000 1.198 82 A CA 2.248 53.330 52.037 -1.591 0.000 0.629 82 A CB -1.408 16.626 19.000 -1.611 0.000 0.830 82 A HN 0.561 nan 8.150 nan 0.000 0.446 83 F N 1.698 121.327 119.950 -0.535 0.000 2.046 83 F HA -0.215 4.313 4.527 0.002 0.000 0.297 83 F C 2.864 178.563 175.800 -0.169 0.000 1.123 83 F CA 2.803 60.689 58.000 -0.191 0.000 1.199 83 F CB -0.729 38.147 39.000 -0.207 0.000 0.972 83 F HN 0.350 nan 8.300 nan 0.000 0.474 84 T N -2.733 111.687 114.554 -0.224 0.000 2.929 84 T HA -0.145 4.206 4.350 0.001 0.000 0.271 84 T C 2.097 176.667 174.700 -0.216 0.000 1.085 84 T CA 1.404 63.366 62.100 -0.230 0.000 1.125 84 T CB -0.769 67.905 68.868 -0.323 0.000 0.874 84 T HN 0.252 nan 8.240 nan 0.000 0.494 85 S N 1.024 116.554 115.700 -0.283 0.000 2.368 85 S HA 0.126 4.597 4.470 0.001 0.000 0.224 85 S C 1.632 176.103 174.600 -0.214 0.000 1.029 85 S CA 0.688 58.771 58.200 -0.195 0.000 0.988 85 S CB -0.265 62.817 63.200 -0.196 0.000 0.838 85 S HN 0.280 nan 8.310 nan 0.000 0.462 86 L N -1.017 119.970 121.223 -0.394 0.000 2.416 86 L HA 0.267 4.607 4.340 0.001 0.000 0.216 86 L C 1.048 177.397 176.870 -0.869 0.000 1.098 86 L CA 0.843 55.291 54.840 -0.653 0.000 0.840 86 L CB -0.325 41.154 42.059 -0.965 0.000 0.981 86 L HN 0.453 nan 8.230 nan 0.000 0.462 87 W N -1.119 119.893 121.300 -0.481 0.000 2.355 87 W HA 0.501 5.162 4.660 0.002 0.000 0.303 87 W C 1.078 177.425 176.519 -0.287 0.000 0.939 87 W CA 0.517 57.587 57.345 -0.459 0.000 1.377 87 W CB -0.151 28.824 29.460 -0.808 0.000 1.048 87 W HN 0.107 nan 8.180 nan 0.000 0.542 88 G N 2.060 110.830 108.800 -0.050 0.000 2.645 88 G HA2 -0.340 3.621 3.960 0.001 0.000 0.239 88 G HA3 -0.340 3.621 3.960 0.001 0.000 0.239 88 G C -0.876 174.124 174.900 0.165 0.000 1.331 88 G CA -0.349 44.793 45.100 0.071 0.000 0.890 88 G HN 0.058 nan 8.290 nan 0.000 0.572 89 F N 2.699 122.718 119.950 0.116 0.000 2.600 89 F HA 0.489 5.016 4.527 0.001 0.000 0.345 89 F C 0.339 176.243 175.800 0.173 0.000 1.271 89 F CA -0.380 57.716 58.000 0.160 0.000 1.138 89 F CB 0.317 39.458 39.000 0.236 0.000 1.449 89 F HN 0.341 nan 8.300 nan 0.000 0.645 90 D N 7.709 128.069 120.400 -0.068 0.000 2.404 90 D HA 0.274 4.915 4.640 0.001 0.000 0.267 90 D C -2.124 174.076 176.300 -0.167 0.000 1.194 90 D CA -1.998 51.962 54.000 -0.067 0.000 0.910 90 D CB 1.730 42.561 40.800 0.052 0.000 1.090 90 D HN 0.195 nan 8.370 nan 0.000 0.511 91 P HA -0.098 nan 4.420 nan 0.000 0.218 91 P C 1.195 178.372 177.300 -0.205 0.000 1.149 91 P CA 0.703 63.606 63.100 -0.328 0.000 0.817 91 P CB 0.564 32.092 31.700 -0.286 0.000 0.785 92 E N -0.184 119.930 120.200 -0.142 0.000 2.047 92 E HA -0.148 4.203 4.350 0.001 0.000 0.191 92 E C 1.816 178.331 176.600 -0.142 0.000 0.987 92 E CA 1.049 57.380 56.400 -0.114 0.000 0.799 92 E CB -0.375 29.280 29.700 -0.075 0.000 0.752 92 E HN 0.180 nan 8.360 nan 0.000 0.449 93 I N 0.629 121.108 120.570 -0.151 0.000 2.617 93 I HA -0.118 4.053 4.170 0.001 0.000 0.256 93 I C 2.436 178.419 176.117 -0.223 0.000 1.167 93 I CA 0.541 61.699 61.300 -0.237 0.000 1.469 93 I CB -0.144 37.582 38.000 -0.456 0.000 1.098 93 I HN 0.131 nan 8.210 nan 0.000 0.436 94 A N 2.025 124.708 122.820 -0.229 0.000 1.933 94 A HA -0.212 4.108 4.320 0.001 0.000 0.218 94 A C 2.215 179.533 177.584 -0.443 0.000 1.175 94 A CA 1.640 53.276 52.037 -0.669 0.000 0.628 94 A CB -0.483 17.998 19.000 -0.865 0.000 0.814 94 A HN 0.542 nan 8.150 nan 0.000 0.444 95 K N -1.047 119.181 120.400 -0.288 0.000 2.525 95 K HA 0.005 4.326 4.320 0.001 0.000 0.192 95 K C 0.928 177.424 176.600 -0.173 0.000 1.029 95 K CA 1.320 57.480 56.287 -0.210 0.000 1.029 95 K CB -0.413 31.994 32.500 -0.155 0.000 0.814 95 K HN 0.175 nan 8.250 nan 0.000 0.503 96 T N 0.387 114.830 114.554 -0.184 0.000 3.251 96 T HA 0.231 4.582 4.350 0.001 0.000 0.259 96 T C -0.818 173.804 174.700 -0.130 0.000 0.998 96 T CA -0.433 61.584 62.100 -0.139 0.000 0.905 96 T CB -0.126 68.662 68.868 -0.133 0.000 1.067 96 T HN 0.216 nan 8.240 nan 0.000 0.569 97 K N 0.717 121.024 120.400 -0.154 0.000 2.579 97 K HA 0.639 4.960 4.320 0.001 0.000 0.284 97 K C -1.089 175.430 176.600 -0.134 0.000 0.990 97 K CA -0.983 55.237 56.287 -0.112 0.000 0.880 97 K CB 2.079 34.521 32.500 -0.097 0.000 1.488 97 K HN 0.292 nan 8.250 nan 0.000 0.425 98 I N -2.873 117.644 120.570 -0.089 0.000 3.343 98 I HA 0.734 4.905 4.170 0.001 0.000 0.315 98 I C -1.170 174.899 176.117 -0.080 0.000 1.153 98 I CA -1.200 60.011 61.300 -0.148 0.000 0.952 98 I CB 2.019 39.881 38.000 -0.230 0.000 1.287 98 I HN 0.218 nan 8.210 nan 0.000 0.472 99 V N 1.226 121.059 119.914 -0.135 0.000 2.735 99 V HA 0.476 4.596 4.120 0.001 0.000 0.310 99 V C -1.387 174.650 176.094 -0.094 0.000 1.061 99 V CA -0.487 61.789 62.300 -0.040 0.000 0.913 99 V CB 1.671 33.479 31.823 -0.025 0.000 1.005 99 V HN 0.608 nan 8.190 nan 0.000 0.428 100 Y N 2.218 122.524 120.300 0.011 0.000 2.364 100 Y HA 0.567 5.118 4.550 0.002 0.000 0.340 100 Y C -0.223 175.723 175.900 0.076 0.000 0.975 100 Y CA -0.533 57.599 58.100 0.054 0.000 1.089 100 Y CB 1.877 40.375 38.460 0.063 0.000 1.192 100 Y HN 0.570 nan 8.280 nan 0.000 0.454 101 F N 4.244 124.318 119.950 0.208 0.000 2.495 101 F HA 0.131 4.658 4.527 0.001 0.000 0.365 101 F C 0.841 176.727 175.800 0.143 0.000 1.090 101 F CA 0.446 58.530 58.000 0.141 0.000 1.235 101 F CB 0.814 39.872 39.000 0.096 0.000 1.119 101 F HN 0.627 nan 8.300 nan 0.000 0.562 102 M N 1.266 121.094 119.600 0.380 0.000 2.858 102 M HA 0.109 4.590 4.480 0.001 0.000 0.255 102 M C 0.142 176.561 176.300 0.199 0.000 1.336 102 M CA 0.586 56.025 55.300 0.231 0.000 1.220 102 M CB 0.496 33.193 32.600 0.161 0.000 1.252 102 M HN 0.636 nan 8.290 nan 0.000 0.538 103 T N -1.126 113.574 114.554 0.244 0.000 2.853 103 T HA 0.707 5.058 4.350 0.001 0.000 0.311 103 T C -0.973 173.842 174.700 0.191 0.000 1.307 103 T CA -0.860 61.334 62.100 0.158 0.000 1.019 103 T CB 2.166 71.098 68.868 0.106 0.000 1.264 103 T HN 0.085 nan 8.240 nan 0.000 0.497 104 I N 0.825 121.445 120.570 0.084 0.000 2.656 104 I HA 0.648 4.819 4.170 0.001 0.000 0.292 104 I C -1.316 174.819 176.117 0.029 0.000 1.144 104 I CA -0.656 60.684 61.300 0.066 0.000 1.038 104 I CB 2.443 40.416 38.000 -0.045 0.000 1.244 104 I HN 0.760 nan 8.210 nan 0.000 0.420 105 D N 4.133 124.551 120.400 0.031 0.000 2.583 105 D HA 0.375 5.015 4.640 0.001 0.000 0.248 105 D C -1.016 175.279 176.300 -0.009 0.000 1.209 105 D CA -0.407 53.598 54.000 0.008 0.000 0.848 105 D CB 1.481 42.293 40.800 0.021 0.000 1.431 105 D HN 0.288 nan 8.370 nan 0.000 0.436 106 K N -0.358 120.028 120.400 -0.024 0.000 3.156 106 K HA -0.129 4.192 4.320 0.001 0.000 0.266 106 K C -0.372 176.182 176.600 -0.077 0.000 0.966 106 K CA 0.419 56.683 56.287 -0.038 0.000 0.719 106 K CB -2.387 30.104 32.500 -0.014 0.000 1.333 106 K HN 0.348 nan 8.250 nan 0.000 0.468 107 V N -1.556 118.277 119.914 -0.135 0.000 2.432 107 V HA 0.599 4.720 4.120 0.001 0.000 0.275 107 V C 0.193 176.061 176.094 -0.377 0.000 1.043 107 V CA -0.588 61.553 62.300 -0.264 0.000 0.925 107 V CB 1.427 33.042 31.823 -0.345 0.000 0.985 107 V HN 0.257 nan 8.190 nan 0.000 0.466 108 K N 5.322 125.506 120.400 -0.360 0.000 2.345 108 K HA 0.636 4.957 4.320 0.001 0.000 0.255 108 K C -1.263 175.161 176.600 -0.292 0.000 0.934 108 K CA -0.176 55.947 56.287 -0.273 0.000 0.801 108 K CB 2.157 34.602 32.500 -0.091 0.000 1.137 108 K HN 0.740 nan 8.250 nan 0.000 0.424 109 F N 2.990 122.977 119.950 0.062 0.000 2.347 109 F HA 0.361 4.889 4.527 0.002 0.000 0.366 109 F C 1.215 177.056 175.800 0.069 0.000 1.107 109 F CA -0.590 57.455 58.000 0.075 0.000 1.058 109 F CB 1.298 40.346 39.000 0.080 0.000 1.236 109 F HN 0.428 nan 8.300 nan 0.000 0.456 110 R N 2.431 123.070 120.500 0.231 0.000 2.146 110 R HA 0.352 4.693 4.340 0.001 0.000 0.206 110 R C -0.100 176.283 176.300 0.137 0.000 1.049 110 R CA 0.670 56.859 56.100 0.149 0.000 1.029 110 R CB 0.585 30.946 30.300 0.102 0.000 0.949 110 R HN 0.448 nan 8.270 nan 0.000 0.471 111 I N 2.372 123.034 120.570 0.153 0.000 2.569 111 I HA 0.295 4.466 4.170 0.001 0.000 0.290 111 I C -2.438 173.761 176.117 0.137 0.000 1.088 111 I CA -2.699 58.675 61.300 0.123 0.000 1.047 111 I CB 2.524 40.582 38.000 0.097 0.000 1.237 111 I HN -0.149 nan 8.210 nan 0.000 0.421 112 P HA 0.138 nan 4.420 nan 0.000 0.271 112 P C -0.702 176.683 177.300 0.141 0.000 1.216 112 P CA -0.111 63.069 63.100 0.133 0.000 0.776 112 P CB 1.336 33.110 31.700 0.124 0.000 0.881 113 V N 3.597 123.621 119.914 0.184 0.000 2.427 113 V HA 0.488 4.609 4.120 0.001 0.000 0.286 113 V C 0.877 177.104 176.094 0.222 0.000 1.034 113 V CA -0.051 62.359 62.300 0.184 0.000 0.893 113 V CB 1.333 33.287 31.823 0.219 0.000 0.982 113 V HN 0.871 nan 8.190 nan 0.000 0.452 114 T N 3.128 117.763 114.554 0.135 0.000 2.887 114 T HA 0.635 4.986 4.350 0.001 0.000 0.292 114 T C -3.125 171.584 174.700 0.016 0.000 1.087 114 T CA -2.601 59.554 62.100 0.092 0.000 1.009 114 T CB 2.118 71.016 68.868 0.049 0.000 1.203 114 T HN 0.324 nan 8.240 nan 0.000 0.518 115 P HA 0.297 nan 4.420 nan 0.000 0.264 115 P C 1.089 178.376 177.300 -0.022 0.000 1.183 115 P CA 1.677 64.732 63.100 -0.074 0.000 0.763 115 P CB 0.132 31.762 31.700 -0.116 0.000 0.807 116 G N 1.682 110.480 108.800 -0.004 0.000 2.213 116 G HA2 -0.168 3.792 3.960 0.001 0.000 0.226 116 G HA3 -0.168 3.792 3.960 0.001 0.000 0.226 116 G C -0.108 174.781 174.900 -0.018 0.000 0.992 116 G CA -0.374 44.721 45.100 -0.009 0.000 0.632 116 G HN 0.496 nan 8.290 nan 0.000 0.511 117 D N 0.196 120.582 120.400 -0.022 0.000 2.255 117 D HA 0.493 5.134 4.640 0.001 0.000 0.249 117 D C 0.604 176.865 176.300 -0.065 0.000 1.078 117 D CA -0.252 53.725 54.000 -0.038 0.000 0.896 117 D CB 0.982 41.767 40.800 -0.025 0.000 1.194 117 D HN 0.340 nan 8.370 nan 0.000 0.429 118 R N 2.926 123.374 120.500 -0.086 0.000 2.280 118 R HA 0.241 4.581 4.340 0.001 0.000 0.326 118 R C -0.868 175.347 176.300 -0.143 0.000 1.080 118 R CA -0.793 55.232 56.100 -0.124 0.000 1.002 118 R CB 0.031 30.205 30.300 -0.210 0.000 1.136 118 R HN 0.209 nan 8.270 nan 0.000 0.509 119 L N 4.017 125.140 121.223 -0.166 0.000 2.407 119 L HA 0.179 4.520 4.340 0.001 0.000 0.282 119 L C -0.248 176.385 176.870 -0.395 0.000 1.110 119 L CA 0.581 55.275 54.840 -0.244 0.000 0.863 119 L CB 0.754 42.633 42.059 -0.301 0.000 1.207 119 L HN 0.581 nan 8.230 nan 0.000 0.454 120 E N 4.323 124.374 120.200 -0.249 0.000 2.174 120 E HA 0.211 4.561 4.350 0.001 0.000 0.282 120 E C -1.426 175.085 176.600 -0.148 0.000 0.992 120 E CA -0.550 55.722 56.400 -0.213 0.000 0.803 120 E CB 0.607 30.280 29.700 -0.045 0.000 1.090 120 E HN 0.571 nan 8.360 nan 0.000 0.396 121 Y N 3.255 123.552 120.300 -0.005 0.000 2.335 121 Y HA 0.248 4.799 4.550 0.001 0.000 0.339 121 Y C 0.115 175.928 175.900 -0.144 0.000 0.987 121 Y CA -0.897 57.204 58.100 0.002 0.000 1.140 121 Y CB 1.006 39.464 38.460 -0.002 0.000 1.173 121 Y HN 0.415 nan 8.280 nan 0.000 0.486 122 H N 5.714 124.909 119.070 0.207 0.000 2.685 122 H HA 0.455 5.012 4.556 0.001 0.000 0.307 122 H C -1.039 174.361 175.328 0.119 0.000 1.017 122 H CA -0.510 55.618 56.048 0.133 0.000 1.237 122 H CB 1.426 31.246 29.762 0.096 0.000 1.409 122 H HN 0.597 nan 8.280 nan 0.000 0.488 123 L N 3.091 124.418 121.223 0.172 0.000 2.401 123 L HA 0.348 4.689 4.340 0.001 0.000 0.266 123 L C -0.121 176.823 176.870 0.124 0.000 0.991 123 L CA -0.727 54.194 54.840 0.135 0.000 0.818 123 L CB 2.639 44.755 42.059 0.095 0.000 1.321 123 L HN 0.643 nan 8.230 nan 0.000 0.413 124 E N 1.497 121.769 120.200 0.120 0.000 2.312 124 E HA 0.593 4.944 4.350 0.001 0.000 0.267 124 E C -1.459 175.218 176.600 0.129 0.000 0.894 124 E CA -0.989 55.481 56.400 0.117 0.000 0.773 124 E CB 2.363 32.124 29.700 0.102 0.000 1.241 124 E HN 0.178 nan 8.360 nan 0.000 0.432 125 V N 4.117 124.119 119.914 0.147 0.000 2.455 125 V HA 0.030 4.151 4.120 0.001 0.000 0.273 125 V C 1.036 177.202 176.094 0.121 0.000 1.045 125 V CA -0.025 62.382 62.300 0.177 0.000 0.976 125 V CB 0.406 32.363 31.823 0.223 0.000 0.993 125 V HN 0.752 nan 8.190 nan 0.000 0.475 126 L N 3.520 124.805 121.223 0.104 0.000 2.145 126 L HA 0.251 4.591 4.340 0.001 0.000 0.201 126 L C 1.083 177.973 176.870 0.032 0.000 1.075 126 L CA 1.016 55.894 54.840 0.063 0.000 0.773 126 L CB 0.026 42.121 42.059 0.059 0.000 0.936 126 L HN 0.611 nan 8.230 nan 0.000 0.451 127 K N -0.478 119.935 120.400 0.022 0.000 2.551 127 K HA 0.401 4.721 4.320 0.001 0.000 0.269 127 K C -1.742 174.794 176.600 -0.107 0.000 0.949 127 K CA -0.609 55.643 56.287 -0.059 0.000 0.849 127 K CB 2.207 34.666 32.500 -0.068 0.000 1.411 127 K HN 0.188 nan 8.250 nan 0.000 0.432 128 H N 0.242 119.074 119.070 -0.397 0.000 3.123 128 H HA 0.447 5.004 4.556 0.001 0.000 0.346 128 H C -2.137 172.829 175.328 -0.603 0.000 1.138 128 H CA -0.921 54.669 56.048 -0.765 0.000 1.273 128 H CB 1.332 30.137 29.762 -1.594 0.000 1.926 128 H HN 0.641 nan 8.280 nan 0.000 0.524 129 K N 3.355 123.449 120.400 -0.510 0.000 2.606 129 K HA 0.511 4.831 4.320 0.001 0.000 0.259 129 K C 0.170 176.673 176.600 -0.161 0.000 1.001 129 K CA -0.516 55.567 56.287 -0.340 0.000 0.881 129 K CB 1.709 34.051 32.500 -0.264 0.000 1.288 129 K HN 1.406 nan 8.250 nan 0.000 0.452 130 G N 3.125 111.875 108.800 -0.083 0.000 2.531 130 G HA2 -0.315 3.646 3.960 0.001 0.000 0.274 130 G HA3 -0.315 3.646 3.960 0.001 0.000 0.274 130 G C 0.488 175.478 174.900 0.150 0.000 1.159 130 G CA 0.243 45.354 45.100 0.018 0.000 0.969 130 G HN 0.522 nan 8.290 nan 0.000 0.554 131 M N 0.631 120.347 119.600 0.192 0.000 2.495 131 M HA 0.365 4.846 4.480 0.001 0.000 0.237 131 M C 1.163 177.701 176.300 0.397 0.000 1.131 131 M CA 0.521 56.017 55.300 0.327 0.000 1.032 131 M CB -0.433 32.323 32.600 0.260 0.000 1.513 131 M HN 0.340 nan 8.290 nan 0.000 0.488 132 I N 0.433 121.148 120.570 0.241 0.000 2.291 132 I HA 0.112 4.283 4.170 0.001 0.000 0.290 132 I C -1.109 175.080 176.117 0.120 0.000 1.050 132 I CA -0.301 61.114 61.300 0.192 0.000 1.245 132 I CB 0.345 38.384 38.000 0.065 0.000 1.405 132 I HN 0.114 nan 8.210 nan 0.000 0.478 133 W N 5.183 126.520 121.300 0.062 0.000 2.587 133 W HA 0.481 5.142 4.660 0.002 0.000 0.324 133 W C -0.081 176.468 176.519 0.051 0.000 1.040 133 W CA -0.586 56.799 57.345 0.067 0.000 1.222 133 W CB 1.233 30.713 29.460 0.034 0.000 1.381 133 W HN 0.349 nan 8.180 nan 0.000 0.483 134 Q N 3.299 123.226 119.800 0.212 0.000 2.357 134 Q HA 0.585 4.925 4.340 0.001 0.000 0.266 134 Q C -1.020 175.077 176.000 0.161 0.000 1.021 134 Q CA -0.553 55.341 55.803 0.151 0.000 0.784 134 Q CB 1.432 30.219 28.738 0.082 0.000 1.243 134 Q HN 0.504 nan 8.270 nan 0.000 0.465 135 V N 0.422 120.427 119.914 0.152 0.000 2.960 135 V HA 1.071 5.191 4.120 0.001 0.000 0.315 135 V C -0.291 175.868 176.094 0.108 0.000 1.087 135 V CA -0.308 62.073 62.300 0.136 0.000 0.982 135 V CB 1.821 33.722 31.823 0.130 0.000 1.039 135 V HN 0.742 nan 8.190 nan 0.000 0.437 136 G N -0.466 108.394 108.800 0.101 0.000 2.718 136 G HA2 0.910 4.870 3.960 0.001 0.000 0.295 136 G HA3 0.910 4.870 3.960 0.001 0.000 0.295 136 G C -0.440 174.518 174.900 0.097 0.000 1.421 136 G CA 0.005 45.159 45.100 0.090 0.000 0.902 136 G HN 1.783 nan 8.290 nan 0.000 0.501 137 G N -0.875 107.984 108.800 0.097 0.000 2.441 137 G HA2 0.773 4.734 3.960 0.001 0.000 0.225 137 G HA3 0.773 4.734 3.960 0.001 0.000 0.225 137 G C -0.397 174.576 174.900 0.121 0.000 1.200 137 G CA 1.004 46.174 45.100 0.116 0.000 0.947 137 G HN 1.760 nan 8.290 nan 0.000 0.484 138 T N -2.478 112.175 114.554 0.166 0.000 2.838 138 T HA 0.872 5.223 4.350 0.001 0.000 0.292 138 T C -0.563 174.295 174.700 0.262 0.000 1.113 138 T CA 0.106 62.306 62.100 0.167 0.000 1.008 138 T CB 1.745 70.671 68.868 0.098 0.000 1.259 138 T HN 2.156 nan 8.240 nan 0.000 0.520 139 A N 0.893 123.861 122.820 0.247 0.000 2.330 139 A HA 0.737 5.058 4.320 0.001 0.000 0.313 139 A C -0.602 177.097 177.584 0.191 0.000 1.124 139 A CA -0.774 51.432 52.037 0.282 0.000 0.774 139 A CB 1.172 20.364 19.000 0.320 0.000 1.198 139 A HN 0.780 nan 8.150 nan 0.000 0.465 140 Q N 0.562 120.467 119.800 0.176 0.000 2.387 140 Q HA 0.695 5.036 4.340 0.001 0.000 0.273 140 Q C -1.385 174.642 176.000 0.045 0.000 1.089 140 Q CA -0.923 54.942 55.803 0.104 0.000 0.824 140 Q CB 3.009 31.805 28.738 0.096 0.000 1.367 140 Q HN 0.471 nan 8.270 nan 0.000 0.443 141 V N 2.116 122.046 119.914 0.025 0.000 2.482 141 V HA 0.132 4.253 4.120 0.001 0.000 0.295 141 V C -0.610 175.480 176.094 -0.008 0.000 1.026 141 V CA -0.491 61.806 62.300 -0.004 0.000 0.856 141 V CB 1.572 33.400 31.823 0.008 0.000 1.001 141 V HN 0.935 nan 8.190 nan 0.000 0.424 142 D N 4.551 124.934 120.400 -0.027 0.000 2.697 142 D HA -0.174 4.467 4.640 0.001 0.000 0.238 142 D C 1.332 177.624 176.300 -0.014 0.000 1.152 142 D CA 1.989 55.974 54.000 -0.025 0.000 0.666 142 D CB -0.991 39.796 40.800 -0.020 0.000 1.037 142 D HN 1.537 nan 8.370 nan 0.000 0.423 143 G N -0.018 108.776 108.800 -0.010 0.000 2.196 143 G HA2 -0.379 3.581 3.960 0.001 0.000 0.268 143 G HA3 -0.379 3.581 3.960 0.001 0.000 0.268 143 G C 0.385 175.274 174.900 -0.018 0.000 0.975 143 G CA 0.970 46.060 45.100 -0.016 0.000 0.648 143 G HN 0.623 nan 8.290 nan 0.000 0.538 144 K N 0.105 120.503 120.400 -0.003 0.000 2.182 144 K HA 0.559 4.880 4.320 0.001 0.000 0.262 144 K C 0.247 176.860 176.600 0.021 0.000 0.957 144 K CA -0.934 55.357 56.287 0.007 0.000 0.842 144 K CB 2.633 35.143 32.500 0.016 0.000 1.099 144 K HN -0.000 nan 8.250 nan 0.000 0.438 145 V N 3.947 123.874 119.914 0.021 0.000 2.446 145 V HA -0.047 4.074 4.120 0.001 0.000 0.276 145 V C 1.225 177.364 176.094 0.075 0.000 1.030 145 V CA 0.079 62.406 62.300 0.044 0.000 1.033 145 V CB 0.646 32.489 31.823 0.032 0.000 0.993 145 V HN 0.750 nan 8.190 nan 0.000 0.477 146 V N 2.053 122.032 119.914 0.108 0.000 3.644 146 V HA 0.784 4.905 4.120 0.001 0.000 0.267 146 V C 0.586 176.801 176.094 0.201 0.000 1.277 146 V CA 0.768 63.154 62.300 0.143 0.000 1.096 146 V CB -0.017 31.893 31.823 0.145 0.000 0.828 146 V HN 1.046 nan 8.190 nan 0.000 0.446 147 A N -0.379 122.551 122.820 0.183 0.000 2.583 147 A HA 0.774 5.094 4.320 0.001 0.000 0.292 147 A C -1.217 176.435 177.584 0.114 0.000 1.045 147 A CA -0.683 51.466 52.037 0.187 0.000 0.672 147 A CB 1.217 20.421 19.000 0.339 0.000 1.283 147 A HN 0.412 nan 8.150 nan 0.000 0.419 148 E N -0.686 119.534 120.200 0.034 0.000 2.393 148 E HA 0.814 5.164 4.350 0.001 0.000 0.273 148 E C -0.544 176.048 176.600 -0.013 0.000 0.918 148 E CA -0.521 55.895 56.400 0.027 0.000 0.773 148 E CB 2.507 32.210 29.700 0.006 0.000 1.275 148 E HN 1.738 nan 8.360 nan 0.000 0.451 149 A N 1.387 124.222 122.820 0.024 0.000 2.549 149 A HA 0.499 4.819 4.320 0.001 0.000 0.291 149 A C -1.740 175.878 177.584 0.057 0.000 1.034 149 A CA -0.836 51.214 52.037 0.021 0.000 0.655 149 A CB 1.411 20.436 19.000 0.041 0.000 1.299 149 A HN 0.508 nan 8.150 nan 0.000 0.427 150 E N -0.181 120.057 120.200 0.062 0.000 2.293 150 E HA 0.653 5.004 4.350 0.001 0.000 0.270 150 E C -1.556 175.116 176.600 0.120 0.000 0.879 150 E CA -0.746 55.703 56.400 0.082 0.000 0.756 150 E CB 2.527 32.264 29.700 0.061 0.000 1.208 150 E HN 0.894 nan 8.360 nan 0.000 0.428 151 L N -0.949 120.361 121.223 0.144 0.000 2.540 151 L HA 0.637 4.977 4.340 0.001 0.000 0.256 151 L C -1.129 175.839 176.870 0.165 0.000 1.001 151 L CA -0.952 54.014 54.840 0.211 0.000 0.843 151 L CB 1.675 43.948 42.059 0.356 0.000 1.436 151 L HN 0.359 nan 8.230 nan 0.000 0.410 152 K N 1.187 121.698 120.400 0.186 0.000 2.376 152 K HA 0.943 5.264 4.320 0.001 0.000 0.257 152 K C -1.327 175.355 176.600 0.137 0.000 0.939 152 K CA -0.339 56.038 56.287 0.150 0.000 0.809 152 K CB 1.935 34.514 32.500 0.132 0.000 1.121 152 K HN 1.076 nan 8.250 nan 0.000 0.425 153 A N 4.173 127.057 122.820 0.107 0.000 2.430 153 A HA 0.741 5.061 4.320 0.001 0.000 0.300 153 A C -1.390 176.290 177.584 0.158 0.000 1.124 153 A CA -0.967 51.107 52.037 0.061 0.000 0.766 153 A CB 1.637 20.579 19.000 -0.097 0.000 1.328 153 A HN 0.812 nan 8.150 nan 0.000 0.424 154 M N 1.742 121.442 119.600 0.165 0.000 2.393 154 M HA 0.605 5.085 4.480 0.001 0.000 0.299 154 M C -1.942 174.482 176.300 0.206 0.000 1.103 154 M CA -0.564 54.859 55.300 0.204 0.000 0.910 154 M CB 1.213 33.918 32.600 0.176 0.000 1.659 154 M HN 0.607 nan 8.290 nan 0.000 0.445 155 I N 4.118 124.822 120.570 0.223 0.000 2.342 155 I HA 0.583 4.753 4.170 0.001 0.000 0.291 155 I C -0.113 176.136 176.117 0.219 0.000 1.010 155 I CA -0.440 60.987 61.300 0.212 0.000 1.308 155 I CB 1.398 39.569 38.000 0.284 0.000 1.400 155 I HN 0.792 nan 8.210 nan 0.000 0.488 156 A N 5.706 128.641 122.820 0.191 0.000 2.413 156 A HA 0.542 4.863 4.320 0.001 0.000 0.307 156 A C -0.466 177.187 177.584 0.114 0.000 1.087 156 A CA -0.703 51.439 52.037 0.176 0.000 0.750 156 A CB 1.274 20.419 19.000 0.241 0.000 1.296 156 A HN 0.581 nan 8.150 nan 0.000 0.423 157 E N 1.005 121.259 120.200 0.091 0.000 2.417 157 E HA 0.017 4.368 4.350 0.001 0.000 0.261 157 E C 0.951 177.574 176.600 0.038 0.000 1.000 157 E CA 0.080 56.507 56.400 0.045 0.000 0.919 157 E CB 0.583 30.308 29.700 0.042 0.000 0.955 157 E HN 0.648 nan 8.360 nan 0.000 0.455 158 R N 2.544 123.043 120.500 -0.001 0.000 2.127 158 R HA -0.151 4.190 4.340 0.001 0.000 0.238 158 R C 0.077 176.381 176.300 0.006 0.000 1.134 158 R CA 1.109 57.203 56.100 -0.010 0.000 0.975 158 R CB 0.086 30.358 30.300 -0.046 0.000 0.865 158 R HN 0.735 nan 8.270 nan 0.000 0.447 159 E N 0.000 120.203 120.200 0.006 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.405 56.400 0.008 0.000 0.976 159 E CB 0.000 29.713 29.700 0.021 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440