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 3b7j_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.959 176.870 0.148 0.000 1.165 8 L CA 0.000 54.940 54.840 0.166 0.000 0.813 8 L CB 0.000 42.155 42.059 0.160 0.000 0.961 9 Q N 1.274 121.124 119.800 0.084 0.000 2.870 9 Q HA 0.227 4.568 4.340 0.001 0.000 0.189 9 Q C 0.124 176.135 176.000 0.018 0.000 1.161 9 Q CA 0.436 56.194 55.803 -0.075 0.000 1.248 9 Q CB 0.244 28.772 28.738 -0.351 0.000 1.302 9 Q HN 0.581 nan 8.270 nan 0.000 0.693 10 S N -1.814 113.822 115.700 -0.106 0.000 2.666 10 S HA 0.073 4.544 4.470 0.001 0.000 0.239 10 S C -0.485 174.083 174.600 -0.053 0.000 1.031 10 S CA -0.271 57.947 58.200 0.030 0.000 1.015 10 S CB 0.400 63.613 63.200 0.022 0.000 0.981 10 S HN 0.539 nan 8.310 nan 0.000 0.547 11 Q N 0.392 119.954 119.800 -0.397 0.000 2.285 11 Q HA 0.554 4.895 4.340 0.001 0.000 0.269 11 Q C -2.082 173.468 176.000 -0.749 0.000 1.030 11 Q CA -0.606 54.963 55.803 -0.389 0.000 0.788 11 Q CB 1.065 29.625 28.738 -0.296 0.000 1.266 11 Q HN 0.325 nan 8.270 nan 0.000 0.438 12 F N 2.607 122.369 119.950 -0.314 0.000 2.540 12 F HA 0.566 5.094 4.527 0.001 0.000 0.317 12 F C -0.653 175.010 175.800 -0.228 0.000 1.104 12 F CA -0.646 57.262 58.000 -0.154 0.000 0.913 12 F CB 1.143 40.105 39.000 -0.063 0.000 1.170 12 F HN 0.422 nan 8.300 nan 0.000 0.450 13 F N 1.629 121.845 119.950 0.443 0.000 2.461 13 F HA 0.388 4.916 4.527 0.001 0.000 0.337 13 F C 1.548 177.385 175.800 0.061 0.000 1.079 13 F CA -0.704 57.378 58.000 0.136 0.000 1.032 13 F CB 0.294 39.327 39.000 0.055 0.000 1.327 13 F HN 0.392 nan 8.300 nan 0.000 0.491 14 I N 1.154 121.828 120.570 0.172 0.000 2.236 14 I HA -0.302 3.869 4.170 0.001 0.000 0.249 14 I C 1.880 178.033 176.117 0.060 0.000 1.102 14 I CA 1.813 63.156 61.300 0.070 0.000 1.365 14 I CB -0.540 37.486 38.000 0.043 0.000 1.051 14 I HN 0.624 nan 8.210 nan 0.000 0.420 15 E N -0.853 119.339 120.200 -0.013 0.000 2.153 15 E HA -0.230 4.121 4.350 0.001 0.000 0.194 15 E C 1.980 178.595 176.600 0.024 0.000 0.988 15 E CA 1.820 58.177 56.400 -0.071 0.000 0.811 15 E CB -0.520 29.057 29.700 -0.205 0.000 0.746 15 E HN 0.702 nan 8.360 nan 0.000 0.466 16 H N -0.354 118.896 119.070 0.300 0.000 2.415 16 H HA 0.140 4.698 4.556 0.002 0.000 0.297 16 H C 1.871 177.492 175.328 0.489 0.000 1.048 16 H CA 0.867 57.208 56.048 0.487 0.000 1.365 16 H CB 0.078 30.131 29.762 0.487 0.000 1.421 16 H HN 0.054 nan 8.280 nan 0.000 0.533 17 I N 0.273 121.069 120.570 0.376 0.000 2.315 17 I HA -0.217 3.954 4.170 0.001 0.000 0.248 17 I C 1.588 177.819 176.117 0.190 0.000 1.117 17 I CA 0.521 61.967 61.300 0.244 0.000 1.404 17 I CB -0.036 37.967 38.000 0.004 0.000 1.071 17 I HN 0.230 nan 8.210 nan 0.000 0.419 18 L N 0.461 121.769 121.223 0.141 0.000 2.083 18 L HA -0.221 4.119 4.340 0.001 0.000 0.209 18 L C 2.428 179.333 176.870 0.059 0.000 1.083 18 L CA 1.863 56.752 54.840 0.082 0.000 0.752 18 L CB -1.112 40.985 42.059 0.063 0.000 0.899 18 L HN 0.346 nan 8.230 nan 0.000 0.433 19 Q N -1.646 118.221 119.800 0.112 0.000 2.435 19 Q HA -0.054 4.287 4.340 0.001 0.000 0.207 19 Q C 1.503 177.414 176.000 -0.148 0.000 0.956 19 Q CA 0.498 56.307 55.803 0.010 0.000 0.917 19 Q CB 0.441 29.233 28.738 0.090 0.000 0.997 19 Q HN 0.400 nan 8.270 nan 0.000 0.497 20 I N -0.547 119.974 120.570 -0.082 0.000 3.345 20 I HA 0.065 4.235 4.170 0.001 0.000 0.258 20 I C 0.858 176.775 176.117 -0.333 0.000 1.134 20 I CA 0.387 61.498 61.300 -0.316 0.000 1.457 20 I CB -0.416 37.460 38.000 -0.208 0.000 1.425 20 I HN 0.078 nan 8.210 nan 0.000 0.461 21 L N 3.628 124.809 121.223 -0.070 0.000 2.397 21 L HA 0.136 4.477 4.340 0.001 0.000 0.271 21 L C -1.178 175.684 176.870 -0.015 0.000 1.148 21 L CA -0.935 53.903 54.840 -0.003 0.000 0.825 21 L CB 0.465 42.593 42.059 0.115 0.000 1.117 21 L HN 0.024 nan 8.230 nan 0.000 0.456 22 P HA -0.020 nan 4.420 nan 0.000 0.240 22 P C -0.012 177.218 177.300 -0.118 0.000 1.190 22 P CA 0.322 63.340 63.100 -0.137 0.000 0.781 22 P CB 0.159 31.714 31.700 -0.241 0.000 0.931 23 H N 0.727 119.743 119.070 -0.091 0.000 2.928 23 H HA 0.280 4.836 4.556 0.001 0.000 0.338 23 H C 1.085 176.390 175.328 -0.038 0.000 1.047 23 H CA 0.624 56.631 56.048 -0.068 0.000 1.435 23 H CB 0.327 30.050 29.762 -0.065 0.000 1.428 23 H HN -0.075 nan 8.280 nan 0.000 0.590 24 R N 1.107 121.653 120.500 0.077 0.000 2.922 24 R HA 0.210 4.551 4.340 0.001 0.000 0.256 24 R C -0.835 175.523 176.300 0.096 0.000 1.138 24 R CA -1.304 54.844 56.100 0.080 0.000 0.995 24 R CB 0.938 31.270 30.300 0.053 0.000 1.226 24 R HN 0.662 nan 8.270 nan 0.000 0.481 25 Y N 3.587 123.891 120.300 0.006 0.000 2.712 25 Y HA 0.060 4.612 4.550 0.004 0.000 0.333 25 Y C -1.220 174.675 175.900 -0.009 0.000 1.225 25 Y CA -0.370 57.730 58.100 0.001 0.000 1.499 25 Y CB 0.601 39.059 38.460 -0.003 0.000 1.288 25 Y HN 0.268 nan 8.280 nan 0.000 0.575 26 P HA 0.189 nan 4.420 nan 0.000 0.228 26 P C -0.652 176.423 177.300 -0.374 0.000 1.873 26 P CA 0.025 62.558 63.100 -0.946 0.000 1.033 26 P CB 0.389 31.300 31.700 -1.316 0.000 1.707 27 M N 0.015 119.517 119.600 -0.162 0.000 2.414 27 M HA 0.196 4.677 4.480 0.001 0.000 0.357 27 M C -0.098 176.219 176.300 0.028 0.000 1.059 27 M CA -0.496 54.773 55.300 -0.051 0.000 0.959 27 M CB 0.607 33.204 32.600 -0.005 0.000 1.522 27 M HN 0.030 nan 8.290 nan 0.000 0.551 28 L N 2.165 123.400 121.223 0.018 0.000 2.270 28 L HA 0.387 4.728 4.340 0.001 0.000 0.286 28 L C -0.131 176.734 176.870 -0.009 0.000 1.059 28 L CA 0.355 55.203 54.840 0.013 0.000 0.839 28 L CB 0.095 42.186 42.059 0.053 0.000 1.221 28 L HN 0.234 nan 8.230 nan 0.000 0.431 29 L N 5.935 127.135 121.223 -0.039 0.000 2.984 29 L HA 0.383 4.724 4.340 0.001 0.000 0.246 29 L C -0.630 176.282 176.870 0.070 0.000 1.268 29 L CA -0.266 54.600 54.840 0.044 0.000 1.054 29 L CB 0.162 42.291 42.059 0.116 0.000 1.393 29 L HN 0.323 nan 8.230 nan 0.000 0.532 30 V N -1.024 118.884 119.914 -0.011 0.000 2.569 30 V HA 0.248 4.369 4.120 0.001 0.000 0.301 30 V C -0.091 175.940 176.094 -0.106 0.000 1.044 30 V CA -0.494 61.797 62.300 -0.014 0.000 0.874 30 V CB 2.234 33.983 31.823 -0.123 0.000 1.002 30 V HN 0.123 nan 8.190 nan 0.000 0.424 31 D N 2.799 123.087 120.400 -0.187 0.000 2.338 31 D HA 0.147 4.788 4.640 0.001 0.000 0.208 31 D C 0.817 176.910 176.300 -0.346 0.000 0.997 31 D CA 0.561 54.418 54.000 -0.237 0.000 0.880 31 D CB 1.060 41.717 40.800 -0.237 0.000 0.980 31 D HN 0.481 nan 8.370 nan 0.000 0.509 32 R N 0.177 120.344 120.500 -0.554 0.000 2.634 32 R HA 0.291 4.631 4.340 0.001 0.000 0.263 32 R C -1.909 174.107 176.300 -0.473 0.000 1.060 32 R CA -0.550 55.224 56.100 -0.543 0.000 0.898 32 R CB 1.515 31.408 30.300 -0.678 0.000 1.253 32 R HN -0.244 nan 8.270 nan 0.000 0.461 33 I N 3.381 123.734 120.570 -0.363 0.000 2.377 33 I HA 0.232 4.403 4.170 0.001 0.000 0.293 33 I C 1.317 177.342 176.117 -0.154 0.000 0.987 33 I CA -0.416 60.743 61.300 -0.235 0.000 1.185 33 I CB 1.452 39.329 38.000 -0.206 0.000 1.341 33 I HN 0.935 nan 8.210 nan 0.000 0.455 34 T N 0.817 115.333 114.554 -0.063 0.000 3.000 34 T HA 0.249 4.599 4.350 0.001 0.000 0.248 34 T C 0.542 175.236 174.700 -0.009 0.000 1.034 34 T CA 0.055 62.133 62.100 -0.036 0.000 1.060 34 T CB 0.978 69.861 68.868 0.024 0.000 0.983 34 T HN 0.563 nan 8.240 nan 0.000 0.482 35 E N 0.111 120.322 120.200 0.018 0.000 2.321 35 E HA 0.600 4.951 4.350 0.001 0.000 0.278 35 E C -2.240 174.409 176.600 0.082 0.000 0.902 35 E CA -0.760 55.668 56.400 0.046 0.000 0.758 35 E CB 2.811 32.537 29.700 0.043 0.000 1.213 35 E HN 0.332 nan 8.360 nan 0.000 0.426 36 L N 3.214 124.505 121.223 0.114 0.000 2.580 36 L HA 0.381 4.721 4.340 0.001 0.000 0.266 36 L C -1.731 175.211 176.870 0.120 0.000 0.955 36 L CA -0.223 54.702 54.840 0.141 0.000 0.886 36 L CB 1.684 43.889 42.059 0.244 0.000 1.263 36 L HN 0.494 nan 8.230 nan 0.000 0.406 37 Q N 4.128 123.984 119.800 0.093 0.000 2.357 37 Q HA 0.582 4.923 4.340 0.001 0.000 0.266 37 Q C -0.080 175.961 176.000 0.067 0.000 1.021 37 Q CA -0.680 55.169 55.803 0.076 0.000 0.784 37 Q CB 2.155 30.934 28.738 0.068 0.000 1.243 37 Q HN 0.804 nan 8.270 nan 0.000 0.465 38 A N 3.132 125.986 122.820 0.058 0.000 2.584 38 A HA -0.075 4.245 4.320 0.001 0.000 0.239 38 A C 0.385 177.999 177.584 0.050 0.000 1.043 38 A CA 0.809 52.869 52.037 0.037 0.000 0.756 38 A CB -0.378 18.637 19.000 0.026 0.000 0.963 38 A HN 1.105 nan 8.150 nan 0.000 0.511 39 N N 0.307 119.049 118.700 0.070 0.000 2.815 39 N HA -0.267 4.474 4.740 0.001 0.000 0.247 39 N C 0.808 176.363 175.510 0.076 0.000 1.030 39 N CA 1.918 55.008 53.050 0.068 0.000 0.881 39 N CB -0.794 37.691 38.487 -0.003 0.000 1.134 39 N HN 0.858 nan 8.380 nan 0.000 0.582 40 Q N -0.780 119.074 119.800 0.091 0.000 2.474 40 Q HA 0.212 4.553 4.340 0.001 0.000 0.191 40 Q C -0.144 175.915 176.000 0.098 0.000 0.700 40 Q CA 0.480 56.336 55.803 0.089 0.000 0.849 40 Q CB 0.578 29.359 28.738 0.072 0.000 1.232 40 Q HN 0.372 nan 8.270 nan 0.000 0.563 41 K N -0.299 120.155 120.400 0.089 0.000 2.522 41 K HA 0.724 5.045 4.320 0.001 0.000 0.275 41 K C -1.488 175.163 176.600 0.086 0.000 1.006 41 K CA -0.747 55.596 56.287 0.093 0.000 0.890 41 K CB 2.292 34.849 32.500 0.096 0.000 1.475 41 K HN 0.139 nan 8.250 nan 0.000 0.441 42 I N 0.757 121.377 120.570 0.083 0.000 2.841 42 I HA 0.497 4.668 4.170 0.001 0.000 0.298 42 I C -1.807 174.331 176.117 0.036 0.000 1.304 42 I CA -1.080 60.260 61.300 0.066 0.000 1.019 42 I CB 2.331 40.369 38.000 0.063 0.000 1.282 42 I HN 0.502 nan 8.210 nan 0.000 0.432 43 V N 6.397 126.308 119.914 -0.004 0.000 2.531 43 V HA 0.934 5.055 4.120 0.001 0.000 0.301 43 V C -0.194 175.862 176.094 -0.065 0.000 1.034 43 V CA -0.194 62.038 62.300 -0.114 0.000 0.865 43 V CB 1.181 32.916 31.823 -0.146 0.000 0.995 43 V HN 0.872 nan 8.190 nan 0.000 0.424 44 A N 4.491 127.291 122.820 -0.033 0.000 2.583 44 A HA 1.069 5.389 4.320 0.001 0.000 0.289 44 A C -1.588 176.052 177.584 0.094 0.000 1.151 44 A CA -0.626 51.422 52.037 0.020 0.000 0.695 44 A CB 2.249 21.250 19.000 0.002 0.000 1.290 44 A HN 1.515 nan 8.150 nan 0.000 0.419 45 Y N -1.215 119.033 120.300 -0.087 0.000 2.638 45 Y HA 0.798 5.348 4.550 0.001 0.000 0.335 45 Y C -1.011 174.797 175.900 -0.153 0.000 1.155 45 Y CA -0.981 56.965 58.100 -0.256 0.000 1.046 45 Y CB 1.506 39.824 38.460 -0.237 0.000 1.303 45 Y HN 0.723 nan 8.280 nan 0.000 0.460 46 K N 2.661 123.008 120.400 -0.089 0.000 2.471 46 K HA 0.402 4.723 4.320 0.001 0.000 0.252 46 K C -1.537 175.067 176.600 0.007 0.000 0.938 46 K CA -0.750 55.506 56.287 -0.052 0.000 0.796 46 K CB 1.203 33.705 32.500 0.004 0.000 1.161 46 K HN 0.874 nan 8.250 nan 0.000 0.425 47 N N 3.472 122.217 118.700 0.076 0.000 2.518 47 N HA 0.185 4.926 4.740 0.001 0.000 0.266 47 N C -0.432 175.059 175.510 -0.032 0.000 1.196 47 N CA -0.057 53.029 53.050 0.060 0.000 0.947 47 N CB 0.559 39.111 38.487 0.108 0.000 1.098 47 N HN 0.450 nan 8.380 nan 0.000 0.450 48 I N 1.079 121.617 120.570 -0.053 0.000 2.339 48 I HA 0.249 4.419 4.170 0.001 0.000 0.290 48 I C 0.826 176.992 176.117 0.081 0.000 0.994 48 I CA -0.319 60.958 61.300 -0.039 0.000 1.191 48 I CB 0.648 38.589 38.000 -0.098 0.000 1.343 48 I HN 0.279 nan 8.210 nan 0.000 0.458 49 T N 4.430 119.092 114.554 0.181 0.000 2.907 49 T HA 0.365 4.716 4.350 0.001 0.000 0.292 49 T C 0.610 175.469 174.700 0.266 0.000 1.043 49 T CA -0.412 61.797 62.100 0.182 0.000 1.003 49 T CB 1.075 70.034 68.868 0.152 0.000 1.084 49 T HN 0.365 nan 8.240 nan 0.000 0.483 50 F N 3.385 123.347 119.950 0.019 0.000 2.269 50 F HA 0.127 4.653 4.527 -0.001 0.000 0.301 50 F C 1.628 177.541 175.800 0.189 0.000 1.082 50 F CA 1.039 59.015 58.000 -0.040 0.000 1.360 50 F CB -0.050 38.896 39.000 -0.090 0.000 1.041 50 F HN 0.582 nan 8.300 nan 0.000 0.512 51 N N 1.778 120.600 118.700 0.203 0.000 2.581 51 N HA -0.033 4.707 4.740 0.001 0.000 0.230 51 N C -1.149 174.433 175.510 0.121 0.000 1.310 51 N CA 0.239 53.371 53.050 0.138 0.000 0.886 51 N CB -0.564 38.016 38.487 0.156 0.000 1.205 51 N HN 0.402 nan 8.380 nan 0.000 0.488 52 E N -0.962 119.320 120.200 0.136 0.000 2.210 52 E HA 0.047 4.397 4.350 0.001 0.000 0.266 52 E C -0.107 176.485 176.600 -0.014 0.000 0.883 52 E CA -0.572 55.885 56.400 0.094 0.000 0.761 52 E CB 1.580 31.327 29.700 0.078 0.000 1.156 52 E HN 0.132 nan 8.360 nan 0.000 0.412 53 D N 2.049 122.442 120.400 -0.012 0.000 2.172 53 D HA -0.197 4.444 4.640 0.001 0.000 0.196 53 D C 1.664 177.884 176.300 -0.134 0.000 0.999 53 D CA 1.097 55.070 54.000 -0.045 0.000 0.856 53 D CB 0.147 40.949 40.800 0.003 0.000 0.934 53 D HN 0.295 nan 8.370 nan 0.000 0.453 54 V N -0.512 119.249 119.914 -0.254 0.000 2.453 54 V HA -0.253 3.868 4.120 0.001 0.000 0.252 54 V C 1.869 177.752 176.094 -0.353 0.000 1.068 54 V CA 1.725 63.802 62.300 -0.372 0.000 1.070 54 V CB -0.661 30.829 31.823 -0.554 0.000 0.664 54 V HN 0.297 nan 8.190 nan 0.000 0.461 55 F N 0.113 119.976 119.950 -0.145 0.000 2.502 55 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 55 F C 2.291 178.008 175.800 -0.139 0.000 1.111 55 F CA 1.007 58.913 58.000 -0.156 0.000 1.445 55 F CB -0.363 38.465 39.000 -0.286 0.000 1.081 55 F HN 0.244 nan 8.300 nan 0.000 0.558 56 N N 0.253 118.958 118.700 0.008 0.000 2.289 56 N HA -0.098 4.642 4.740 0.001 0.000 0.184 56 N C 1.909 177.440 175.510 0.036 0.000 1.016 56 N CA 1.400 54.462 53.050 0.020 0.000 0.872 56 N CB -0.316 38.170 38.487 -0.000 0.000 0.973 56 N HN 0.332 nan 8.380 nan 0.000 0.433 57 G N -2.142 106.656 108.800 -0.003 0.000 3.441 57 G HA2 -0.010 3.951 3.960 0.001 0.000 0.263 57 G HA3 -0.010 3.951 3.960 0.001 0.000 0.263 57 G C -0.045 174.803 174.900 -0.088 0.000 1.014 57 G CA -0.079 45.015 45.100 -0.010 0.000 0.833 57 G HN 0.289 nan 8.290 nan 0.000 0.514 58 H N -0.247 118.657 119.070 -0.276 0.000 2.562 58 H HA 0.417 4.974 4.556 0.001 0.000 0.230 58 H C -1.547 173.545 175.328 -0.394 0.000 1.415 58 H CA -0.404 55.172 56.048 -0.785 0.000 1.454 58 H CB -0.086 29.233 29.762 -0.738 0.000 1.716 58 H HN 0.048 nan 8.280 nan 0.000 0.538 59 F N 0.889 120.891 119.950 0.086 0.000 2.640 59 F HA 0.447 4.974 4.527 0.002 0.000 0.324 59 F C -2.081 173.764 175.800 0.074 0.000 1.077 59 F CA -2.624 55.380 58.000 0.006 0.000 0.965 59 F CB 0.831 39.772 39.000 -0.099 0.000 1.351 59 F HN 0.196 nan 8.300 nan 0.000 0.487 60 P HA 0.050 nan 4.420 nan 0.000 0.262 60 P C -0.220 177.181 177.300 0.169 0.000 1.182 60 P CA 0.740 63.949 63.100 0.183 0.000 0.761 60 P CB 0.217 31.998 31.700 0.135 0.000 0.795 61 N N 0.804 119.603 118.700 0.166 0.000 2.778 61 N HA -0.207 4.534 4.740 0.001 0.000 0.249 61 N C -0.047 175.535 175.510 0.121 0.000 1.069 61 N CA 1.263 54.387 53.050 0.123 0.000 0.831 61 N CB -0.820 37.712 38.487 0.075 0.000 1.142 61 N HN 0.535 nan 8.380 nan 0.000 0.573 62 K N -0.109 120.399 120.400 0.180 0.000 2.956 62 K HA 0.156 4.477 4.320 0.001 0.000 0.239 62 K C -2.913 173.835 176.600 0.247 0.000 1.253 62 K CA -0.821 55.571 56.287 0.174 0.000 0.963 62 K CB 1.542 34.127 32.500 0.143 0.000 1.297 62 K HN -0.100 nan 8.250 nan 0.000 0.566 63 P HA 0.148 nan 4.420 nan 0.000 0.265 63 P C -0.324 177.110 177.300 0.223 0.000 1.222 63 P CA -0.115 63.071 63.100 0.143 0.000 0.767 63 P CB 0.554 32.092 31.700 -0.270 0.000 0.801 64 I N 4.645 125.526 120.570 0.518 0.000 2.512 64 I HA 0.224 4.395 4.170 0.001 0.000 0.287 64 I C 0.009 176.526 176.117 0.666 0.000 1.069 64 I CA -1.025 60.587 61.300 0.520 0.000 1.056 64 I CB 1.301 39.566 38.000 0.443 0.000 1.229 64 I HN 0.214 nan 8.210 nan 0.000 0.429 65 F N 8.473 128.679 119.950 0.427 0.000 2.541 65 F HA 0.314 4.841 4.527 0.000 0.000 0.378 65 F C -1.797 173.942 175.800 -0.102 0.000 1.068 65 F CA -1.670 56.402 58.000 0.120 0.000 1.199 65 F CB 0.490 39.579 39.000 0.149 0.000 1.091 65 F HN 0.256 nan 8.300 nan 0.000 0.555 66 P HA 0.014 nan 4.420 nan 0.000 0.261 66 P C 0.705 177.664 177.300 -0.568 0.000 1.183 66 P CA 0.622 63.191 63.100 -0.885 0.000 0.761 66 P CB 0.708 31.742 31.700 -1.109 0.000 0.785 67 G N 3.039 111.523 108.800 -0.527 0.000 2.469 67 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 67 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 67 G C 1.365 176.157 174.900 -0.179 0.000 1.150 67 G CA 1.129 45.806 45.100 -0.706 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.561 68 V N -0.952 118.852 119.914 -0.183 0.000 2.594 68 V HA 0.004 4.125 4.120 0.001 0.000 0.253 68 V C 2.592 178.638 176.094 -0.080 0.000 1.069 68 V CA 1.442 63.714 62.300 -0.047 0.000 1.082 68 V CB -0.473 31.281 31.823 -0.114 0.000 0.680 68 V HN 0.337 nan 8.190 nan 0.000 0.469 69 L N -0.654 120.428 121.223 -0.235 0.000 2.313 69 L HA 0.089 4.429 4.340 0.001 0.000 0.214 69 L C 2.544 179.471 176.870 0.094 0.000 1.119 69 L CA 1.161 55.870 54.840 -0.217 0.000 0.809 69 L CB -0.311 41.348 42.059 -0.666 0.000 0.933 69 L HN 0.284 nan 8.230 nan 0.000 0.449 70 I N -0.905 119.788 120.570 0.205 0.000 2.315 70 I HA -0.221 3.950 4.170 0.001 0.000 0.248 70 I C 2.385 178.699 176.117 0.328 0.000 1.117 70 I CA 0.837 62.404 61.300 0.446 0.000 1.404 70 I CB -0.177 38.099 38.000 0.461 0.000 1.071 70 I HN 0.008 nan 8.210 nan 0.000 0.419 71 V N 0.758 120.827 119.914 0.259 0.000 2.358 71 V HA -0.254 3.867 4.120 0.001 0.000 0.246 71 V C 2.519 178.746 176.094 0.221 0.000 1.047 71 V CA 2.020 64.453 62.300 0.222 0.000 1.035 71 V CB -0.593 31.336 31.823 0.178 0.000 0.658 71 V HN 0.412 nan 8.190 nan 0.000 0.452 72 E N 1.266 121.577 120.200 0.185 0.000 2.085 72 E HA -0.153 4.198 4.350 0.001 0.000 0.194 72 E C 2.209 178.803 176.600 -0.010 0.000 0.994 72 E CA 1.778 58.297 56.400 0.198 0.000 0.801 72 E CB -0.869 28.900 29.700 0.114 0.000 0.743 72 E HN 0.455 nan 8.360 nan 0.000 0.453 73 G N 0.174 108.933 108.800 -0.069 0.000 2.442 73 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 73 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 73 G C 1.616 175.951 174.900 -0.942 0.000 1.141 73 G CA 1.156 45.987 45.100 -0.448 0.000 0.763 73 G HN 0.287 nan 8.290 nan 0.000 0.554 74 M N 0.655 119.920 119.600 -0.559 0.000 2.175 74 M HA 0.098 4.579 4.480 0.001 0.000 0.264 74 M C 3.017 179.178 176.300 -0.231 0.000 1.063 74 M CA 1.164 56.243 55.300 -0.369 0.000 1.119 74 M CB -0.117 32.473 32.600 -0.018 0.000 1.377 74 M HN 0.298 nan 8.290 nan 0.000 0.415 75 A N 0.235 122.961 122.820 -0.157 0.000 1.877 75 A HA -0.203 4.117 4.320 0.001 0.000 0.216 75 A C 2.015 179.424 177.584 -0.293 0.000 1.186 75 A CA 1.522 53.409 52.037 -0.249 0.000 0.620 75 A CB -0.687 18.046 19.000 -0.445 0.000 0.822 75 A HN 0.540 nan 8.150 nan 0.000 0.443 76 Q N -0.299 119.302 119.800 -0.331 0.000 2.124 76 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 76 Q C 2.436 178.289 176.000 -0.245 0.000 0.977 76 Q CA 1.679 57.261 55.803 -0.369 0.000 0.850 76 Q CB -0.207 28.228 28.738 -0.505 0.000 0.901 76 Q HN 0.646 nan 8.270 nan 0.000 0.429 77 S N 0.303 115.836 115.700 -0.278 0.000 2.368 77 S HA -0.118 4.353 4.470 0.001 0.000 0.224 77 S C 1.941 176.497 174.600 -0.073 0.000 1.029 77 S CA 1.104 59.204 58.200 -0.167 0.000 0.988 77 S CB -0.547 62.541 63.200 -0.188 0.000 0.838 77 S HN 0.636 nan 8.310 nan 0.000 0.462 78 G N 1.278 110.014 108.800 -0.107 0.000 2.421 78 G HA2 -0.083 3.878 3.960 0.001 0.000 0.216 78 G HA3 -0.083 3.878 3.960 0.001 0.000 0.216 78 G C 1.462 176.274 174.900 -0.147 0.000 1.171 78 G CA 0.952 46.003 45.100 -0.082 0.000 0.775 78 G HN 0.562 nan 8.290 nan 0.000 0.543 79 G N 0.207 108.914 108.800 -0.156 0.000 2.422 79 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 79 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 79 G C 1.621 176.436 174.900 -0.141 0.000 1.146 79 G CA 0.849 45.847 45.100 -0.169 0.000 0.769 79 G HN 0.387 nan 8.290 nan 0.000 0.547 80 F N 0.546 120.375 119.950 -0.202 0.000 2.186 80 F HA 0.063 4.591 4.527 0.001 0.000 0.299 80 F C 2.227 177.910 175.800 -0.194 0.000 1.090 80 F CA 0.995 58.892 58.000 -0.170 0.000 1.307 80 F CB -0.012 38.878 39.000 -0.183 0.000 1.019 80 F HN 0.125 nan 8.300 nan 0.000 0.489 81 L N 0.873 122.060 121.223 -0.060 0.000 2.005 81 L HA -0.000 4.341 4.340 0.001 0.000 0.207 81 L C 2.495 179.056 176.870 -0.514 0.000 1.072 81 L CA 2.146 56.881 54.840 -0.174 0.000 0.744 81 L CB -1.557 40.443 42.059 -0.099 0.000 0.895 81 L HN 0.115 nan 8.230 nan 0.000 0.433 82 A N -0.686 121.629 122.820 -0.842 0.000 1.873 82 A HA -0.315 4.006 4.320 0.001 0.000 0.218 82 A C 2.336 179.365 177.584 -0.925 0.000 1.193 82 A CA 2.245 53.246 52.037 -1.726 0.000 0.629 82 A CB -1.422 16.450 19.000 -1.881 0.000 0.826 82 A HN 0.568 nan 8.150 nan 0.000 0.447 83 F N 1.795 121.391 119.950 -0.591 0.000 2.102 83 F HA -0.205 4.323 4.527 0.002 0.000 0.298 83 F C 2.784 178.440 175.800 -0.240 0.000 1.105 83 F CA 2.595 60.440 58.000 -0.258 0.000 1.239 83 F CB -0.586 38.286 39.000 -0.213 0.000 0.991 83 F HN 0.352 nan 8.300 nan 0.000 0.474 84 T N -2.990 111.373 114.554 -0.318 0.000 2.962 84 T HA -0.115 4.235 4.350 0.001 0.000 0.270 84 T C 2.097 176.638 174.700 -0.266 0.000 1.088 84 T CA 1.301 63.216 62.100 -0.308 0.000 1.127 84 T CB -0.682 67.951 68.868 -0.392 0.000 0.883 84 T HN 0.226 nan 8.240 nan 0.000 0.493 85 S N 1.141 116.651 115.700 -0.316 0.000 2.387 85 S HA 0.129 4.599 4.470 0.001 0.000 0.226 85 S C 1.676 176.142 174.600 -0.223 0.000 1.026 85 S CA 0.621 58.701 58.200 -0.200 0.000 0.972 85 S CB -0.273 62.843 63.200 -0.140 0.000 0.814 85 S HN 0.250 nan 8.310 nan 0.000 0.477 86 L N -0.986 119.989 121.223 -0.414 0.000 2.354 86 L HA 0.242 4.583 4.340 0.001 0.000 0.212 86 L C 1.190 177.542 176.870 -0.862 0.000 1.091 86 L CA 0.990 55.427 54.840 -0.671 0.000 0.828 86 L CB -0.392 41.056 42.059 -1.018 0.000 0.973 86 L HN 0.449 nan 8.230 nan 0.000 0.461 87 W N -0.965 120.033 121.300 -0.503 0.000 2.534 87 W HA 0.524 5.185 4.660 0.002 0.000 0.339 87 W C 1.071 177.391 176.519 -0.332 0.000 0.961 87 W CA 0.522 57.573 57.345 -0.489 0.000 1.545 87 W CB -0.316 28.643 29.460 -0.835 0.000 1.104 87 W HN 0.130 nan 8.180 nan 0.000 0.538 88 G N 2.001 110.736 108.800 -0.108 0.000 2.698 88 G HA2 -0.340 3.620 3.960 0.001 0.000 0.233 88 G HA3 -0.340 3.620 3.960 0.001 0.000 0.233 88 G C -0.830 174.134 174.900 0.107 0.000 1.352 88 G CA -0.361 44.753 45.100 0.023 0.000 0.879 88 G HN 0.079 nan 8.290 nan 0.000 0.567 89 F N 2.618 122.614 119.950 0.076 0.000 2.600 89 F HA 0.474 5.001 4.527 0.001 0.000 0.345 89 F C 0.397 176.294 175.800 0.162 0.000 1.271 89 F CA -0.335 57.744 58.000 0.132 0.000 1.138 89 F CB 0.253 39.379 39.000 0.210 0.000 1.449 89 F HN 0.346 nan 8.300 nan 0.000 0.645 90 D N 7.503 127.864 120.400 -0.065 0.000 2.432 90 D HA 0.263 4.903 4.640 0.001 0.000 0.265 90 D C -2.074 174.139 176.300 -0.145 0.000 1.160 90 D CA -2.052 51.909 54.000 -0.066 0.000 0.911 90 D CB 1.652 42.474 40.800 0.038 0.000 1.052 90 D HN 0.198 nan 8.370 nan 0.000 0.508 91 P HA -0.122 nan 4.420 nan 0.000 0.216 91 P C 1.143 178.324 177.300 -0.198 0.000 1.150 91 P CA 0.796 63.703 63.100 -0.323 0.000 0.837 91 P CB 0.640 32.171 31.700 -0.282 0.000 0.786 92 E N -0.417 119.700 120.200 -0.138 0.000 2.077 92 E HA -0.133 4.217 4.350 0.001 0.000 0.193 92 E C 1.849 178.365 176.600 -0.140 0.000 0.989 92 E CA 1.151 57.483 56.400 -0.114 0.000 0.800 92 E CB -0.927 28.726 29.700 -0.078 0.000 0.746 92 E HN 0.209 nan 8.360 nan 0.000 0.452 93 I N -0.395 120.086 120.570 -0.148 0.000 2.584 93 I HA -0.100 4.070 4.170 0.001 0.000 0.255 93 I C 2.170 178.153 176.117 -0.223 0.000 1.145 93 I CA 0.683 61.838 61.300 -0.241 0.000 1.462 93 I CB -0.257 37.464 38.000 -0.466 0.000 1.102 93 I HN 0.086 nan 8.210 nan 0.000 0.433 94 A N 1.060 123.762 122.820 -0.196 0.000 1.972 94 A HA -0.219 4.102 4.320 0.001 0.000 0.219 94 A C 2.200 179.538 177.584 -0.410 0.000 1.169 94 A CA 1.535 53.191 52.037 -0.634 0.000 0.635 94 A CB -0.429 17.994 19.000 -0.961 0.000 0.810 94 A HN 0.288 nan 8.150 nan 0.000 0.446 95 K N -0.311 119.924 120.400 -0.275 0.000 2.442 95 K HA -0.067 4.254 4.320 0.001 0.000 0.198 95 K C 1.071 177.570 176.600 -0.170 0.000 1.044 95 K CA 1.337 57.504 56.287 -0.200 0.000 0.948 95 K CB -0.163 32.248 32.500 -0.149 0.000 0.762 95 K HN 0.667 nan 8.250 nan 0.000 0.472 96 T N -1.195 113.249 114.554 -0.183 0.000 3.258 96 T HA 0.222 4.572 4.350 0.001 0.000 0.263 96 T C -0.221 174.400 174.700 -0.131 0.000 0.983 96 T CA -0.648 61.367 62.100 -0.141 0.000 0.907 96 T CB 0.127 68.912 68.868 -0.138 0.000 1.096 96 T HN -0.194 nan 8.240 nan 0.000 0.556 97 K N 1.295 121.604 120.400 -0.152 0.000 2.555 97 K HA 0.669 4.990 4.320 0.001 0.000 0.279 97 K C -0.641 175.878 176.600 -0.134 0.000 0.986 97 K CA -0.797 55.426 56.287 -0.108 0.000 0.880 97 K CB 2.411 34.856 32.500 -0.091 0.000 1.474 97 K HN 0.421 nan 8.250 nan 0.000 0.433 98 I N -2.971 117.543 120.570 -0.093 0.000 3.467 98 I HA 0.723 4.894 4.170 0.001 0.000 0.314 98 I C -0.937 175.107 176.117 -0.121 0.000 1.177 98 I CA -1.301 59.890 61.300 -0.182 0.000 0.943 98 I CB 2.218 40.054 38.000 -0.273 0.000 1.338 98 I HN 0.167 nan 8.210 nan 0.000 0.482 99 V N 1.043 120.828 119.914 -0.214 0.000 2.709 99 V HA 0.475 4.596 4.120 0.001 0.000 0.308 99 V C -1.509 174.478 176.094 -0.179 0.000 1.062 99 V CA -0.490 61.755 62.300 -0.091 0.000 0.901 99 V CB 1.561 33.352 31.823 -0.054 0.000 1.003 99 V HN 0.602 nan 8.190 nan 0.000 0.425 100 Y N 2.558 122.864 120.300 0.009 0.000 2.341 100 Y HA 0.601 5.152 4.550 0.002 0.000 0.338 100 Y C -0.125 175.822 175.900 0.079 0.000 0.965 100 Y CA -0.670 57.463 58.100 0.055 0.000 1.108 100 Y CB 1.737 40.236 38.460 0.065 0.000 1.180 100 Y HN 0.570 nan 8.280 nan 0.000 0.458 101 F N 3.721 123.780 119.950 0.181 0.000 2.529 101 F HA 0.094 4.622 4.527 0.001 0.000 0.365 101 F C 1.006 176.887 175.800 0.135 0.000 1.102 101 F CA 0.573 58.650 58.000 0.128 0.000 1.271 101 F CB 0.752 39.804 39.000 0.087 0.000 1.120 101 F HN 0.626 nan 8.300 nan 0.000 0.579 102 M N 1.043 120.857 119.600 0.356 0.000 2.858 102 M HA 0.110 4.591 4.480 0.001 0.000 0.255 102 M C 0.074 176.488 176.300 0.190 0.000 1.336 102 M CA 0.563 55.995 55.300 0.221 0.000 1.220 102 M CB 0.540 33.235 32.600 0.158 0.000 1.252 102 M HN 0.646 nan 8.290 nan 0.000 0.538 103 T N -1.120 113.570 114.554 0.227 0.000 2.853 103 T HA 0.710 5.061 4.350 0.001 0.000 0.311 103 T C -0.922 173.889 174.700 0.184 0.000 1.307 103 T CA -0.829 61.363 62.100 0.153 0.000 1.019 103 T CB 2.223 71.153 68.868 0.104 0.000 1.264 103 T HN 0.078 nan 8.240 nan 0.000 0.497 104 I N 0.879 121.504 120.570 0.091 0.000 2.656 104 I HA 0.622 4.793 4.170 0.001 0.000 0.292 104 I C -1.332 174.807 176.117 0.037 0.000 1.144 104 I CA -0.618 60.727 61.300 0.074 0.000 1.038 104 I CB 2.398 40.383 38.000 -0.024 0.000 1.244 104 I HN 0.737 nan 8.210 nan 0.000 0.420 105 D N 4.400 124.823 120.400 0.037 0.000 2.570 105 D HA 0.396 5.037 4.640 0.001 0.000 0.244 105 D C -0.919 175.379 176.300 -0.003 0.000 1.178 105 D CA -0.341 53.668 54.000 0.015 0.000 0.881 105 D CB 1.469 42.285 40.800 0.026 0.000 1.453 105 D HN 0.251 nan 8.370 nan 0.000 0.447 106 K N -0.472 119.917 120.400 -0.018 0.000 3.071 106 K HA -0.133 4.188 4.320 0.001 0.000 0.262 106 K C -0.349 176.208 176.600 -0.072 0.000 0.977 106 K CA 0.361 56.628 56.287 -0.033 0.000 0.721 106 K CB -2.437 30.056 32.500 -0.012 0.000 1.293 106 K HN 0.325 nan 8.250 nan 0.000 0.475 107 V N -1.311 118.528 119.914 -0.124 0.000 2.465 107 V HA 0.533 4.653 4.120 0.001 0.000 0.279 107 V C 0.199 176.073 176.094 -0.367 0.000 1.045 107 V CA -0.438 61.711 62.300 -0.253 0.000 0.938 107 V CB 1.200 32.833 31.823 -0.317 0.000 0.986 107 V HN 0.317 nan 8.190 nan 0.000 0.467 108 K N 5.488 125.650 120.400 -0.396 0.000 2.427 108 K HA 0.553 4.874 4.320 0.001 0.000 0.252 108 K C -1.587 174.805 176.600 -0.348 0.000 0.931 108 K CA -0.299 55.801 56.287 -0.312 0.000 0.793 108 K CB 2.472 34.907 32.500 -0.108 0.000 1.211 108 K HN 0.726 nan 8.250 nan 0.000 0.426 109 F N 2.805 122.793 119.950 0.064 0.000 2.311 109 F HA 0.357 4.886 4.527 0.002 0.000 0.371 109 F C 1.307 177.149 175.800 0.070 0.000 1.083 109 F CA -0.670 57.376 58.000 0.077 0.000 1.113 109 F CB 1.051 40.101 39.000 0.083 0.000 1.349 109 F HN 0.399 nan 8.300 nan 0.000 0.470 110 R N 2.128 122.756 120.500 0.214 0.000 2.112 110 R HA 0.281 4.622 4.340 0.001 0.000 0.216 110 R C 0.045 176.428 176.300 0.137 0.000 1.080 110 R CA 0.853 57.038 56.100 0.142 0.000 0.996 110 R CB 0.406 30.763 30.300 0.096 0.000 0.902 110 R HN 0.439 nan 8.270 nan 0.000 0.449 111 I N 2.279 122.941 120.570 0.153 0.000 2.533 111 I HA 0.292 4.462 4.170 0.001 0.000 0.290 111 I C -2.390 173.813 176.117 0.143 0.000 1.056 111 I CA -2.770 58.605 61.300 0.126 0.000 1.057 111 I CB 2.450 40.509 38.000 0.098 0.000 1.240 111 I HN -0.138 nan 8.210 nan 0.000 0.423 112 P HA 0.127 nan 4.420 nan 0.000 0.271 112 P C -0.718 176.670 177.300 0.147 0.000 1.216 112 P CA -0.123 63.061 63.100 0.140 0.000 0.776 112 P CB 1.253 33.030 31.700 0.129 0.000 0.881 113 V N 3.291 123.320 119.914 0.191 0.000 2.427 113 V HA 0.481 4.601 4.120 0.001 0.000 0.286 113 V C 0.877 177.109 176.094 0.230 0.000 1.034 113 V CA -0.101 62.314 62.300 0.192 0.000 0.893 113 V CB 1.239 33.201 31.823 0.232 0.000 0.982 113 V HN 0.857 nan 8.190 nan 0.000 0.452 114 T N 3.104 117.743 114.554 0.142 0.000 2.887 114 T HA 0.643 4.994 4.350 0.001 0.000 0.292 114 T C -3.118 171.600 174.700 0.030 0.000 1.087 114 T CA -2.639 59.521 62.100 0.100 0.000 1.009 114 T CB 2.123 71.020 68.868 0.049 0.000 1.203 114 T HN 0.329 nan 8.240 nan 0.000 0.518 115 P HA 0.299 nan 4.420 nan 0.000 0.262 115 P C 1.075 178.366 177.300 -0.015 0.000 1.182 115 P CA 1.629 64.692 63.100 -0.062 0.000 0.761 115 P CB 0.144 31.773 31.700 -0.119 0.000 0.795 116 G N 1.696 110.498 108.800 0.003 0.000 2.213 116 G HA2 -0.164 3.797 3.960 0.001 0.000 0.226 116 G HA3 -0.164 3.797 3.960 0.001 0.000 0.226 116 G C -0.076 174.814 174.900 -0.016 0.000 0.992 116 G CA -0.380 44.717 45.100 -0.005 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.511 117 D N 0.035 120.423 120.400 -0.019 0.000 2.283 117 D HA 0.511 5.152 4.640 0.001 0.000 0.248 117 D C 0.598 176.858 176.300 -0.066 0.000 1.072 117 D CA -0.246 53.731 54.000 -0.038 0.000 0.929 117 D CB 0.996 41.779 40.800 -0.028 0.000 1.182 117 D HN 0.328 nan 8.370 nan 0.000 0.433 118 R N 2.239 122.686 120.500 -0.090 0.000 2.278 118 R HA 0.248 4.589 4.340 0.001 0.000 0.322 118 R C -0.899 175.313 176.300 -0.147 0.000 1.058 118 R CA -0.790 55.232 56.100 -0.129 0.000 0.991 118 R CB 0.048 30.223 30.300 -0.209 0.000 1.140 118 R HN 0.187 nan 8.270 nan 0.000 0.518 119 L N 4.107 125.221 121.223 -0.182 0.000 2.433 119 L HA 0.180 4.521 4.340 0.001 0.000 0.284 119 L C -0.230 176.374 176.870 -0.443 0.000 1.120 119 L CA 0.564 55.235 54.840 -0.281 0.000 0.879 119 L CB 0.602 42.445 42.059 -0.361 0.000 1.232 119 L HN 0.576 nan 8.230 nan 0.000 0.454 120 E N 4.191 124.225 120.200 -0.276 0.000 2.200 120 E HA 0.183 4.534 4.350 0.001 0.000 0.283 120 E C -1.379 175.096 176.600 -0.209 0.000 1.015 120 E CA -0.494 55.764 56.400 -0.237 0.000 0.819 120 E CB 0.540 30.203 29.700 -0.063 0.000 1.081 120 E HN 0.567 nan 8.360 nan 0.000 0.397 121 Y N 3.372 123.646 120.300 -0.044 0.000 2.335 121 Y HA 0.247 4.797 4.550 0.001 0.000 0.339 121 Y C 0.102 175.899 175.900 -0.171 0.000 0.987 121 Y CA -0.855 57.228 58.100 -0.029 0.000 1.140 121 Y CB 0.988 39.437 38.460 -0.019 0.000 1.173 121 Y HN 0.422 nan 8.280 nan 0.000 0.486 122 H N 5.541 124.731 119.070 0.200 0.000 2.638 122 H HA 0.482 5.039 4.556 0.001 0.000 0.317 122 H C -1.157 174.241 175.328 0.116 0.000 1.006 122 H CA -0.579 55.546 56.048 0.129 0.000 1.222 122 H CB 1.562 31.379 29.762 0.092 0.000 1.419 122 H HN 0.594 nan 8.280 nan 0.000 0.489 123 L N 2.935 124.264 121.223 0.177 0.000 2.422 123 L HA 0.312 4.653 4.340 0.001 0.000 0.264 123 L C -0.114 176.829 176.870 0.122 0.000 0.984 123 L CA -0.665 54.257 54.840 0.136 0.000 0.819 123 L CB 2.703 44.820 42.059 0.098 0.000 1.330 123 L HN 0.647 nan 8.230 nan 0.000 0.410 124 E N 1.302 121.571 120.200 0.115 0.000 2.312 124 E HA 0.634 4.985 4.350 0.001 0.000 0.267 124 E C -1.444 175.227 176.600 0.118 0.000 0.894 124 E CA -1.008 55.457 56.400 0.109 0.000 0.773 124 E CB 2.290 32.047 29.700 0.095 0.000 1.241 124 E HN 0.188 nan 8.360 nan 0.000 0.432 125 V N 3.925 123.917 119.914 0.130 0.000 2.427 125 V HA 0.027 4.148 4.120 0.001 0.000 0.268 125 V C 1.102 177.264 176.094 0.113 0.000 1.046 125 V CA -0.037 62.356 62.300 0.156 0.000 0.970 125 V CB 0.316 32.246 31.823 0.178 0.000 1.001 125 V HN 0.739 nan 8.190 nan 0.000 0.476 126 L N 3.450 124.733 121.223 0.101 0.000 2.102 126 L HA 0.231 4.572 4.340 0.001 0.000 0.202 126 L C 1.054 177.949 176.870 0.041 0.000 1.076 126 L CA 1.029 55.908 54.840 0.065 0.000 0.761 126 L CB 0.007 42.102 42.059 0.060 0.000 0.921 126 L HN 0.626 nan 8.230 nan 0.000 0.444 127 K N -0.579 119.843 120.400 0.036 0.000 2.568 127 K HA 0.387 4.708 4.320 0.001 0.000 0.273 127 K C -1.697 174.855 176.600 -0.080 0.000 0.951 127 K CA -0.665 55.600 56.287 -0.037 0.000 0.854 127 K CB 1.951 34.417 32.500 -0.056 0.000 1.424 127 K HN 0.194 nan 8.250 nan 0.000 0.427 128 H N 0.435 119.282 119.070 -0.372 0.000 3.123 128 H HA 0.449 5.006 4.556 0.001 0.000 0.346 128 H C -2.100 172.887 175.328 -0.568 0.000 1.138 128 H CA -0.967 54.663 56.048 -0.696 0.000 1.273 128 H CB 1.333 30.224 29.762 -1.451 0.000 1.926 128 H HN 0.684 nan 8.280 nan 0.000 0.524 129 K N 3.375 123.464 120.400 -0.518 0.000 2.565 129 K HA 0.549 4.870 4.320 0.001 0.000 0.251 129 K C 0.342 176.820 176.600 -0.202 0.000 0.956 129 K CA -0.363 55.704 56.287 -0.367 0.000 0.809 129 K CB 2.057 34.399 32.500 -0.264 0.000 1.267 129 K HN 1.314 nan 8.250 nan 0.000 0.438 130 G N 2.993 111.717 108.800 -0.127 0.000 2.611 130 G HA2 -0.322 3.638 3.960 0.001 0.000 0.301 130 G HA3 -0.322 3.638 3.960 0.001 0.000 0.301 130 G C 0.560 175.518 174.900 0.096 0.000 1.233 130 G CA 0.450 45.539 45.100 -0.019 0.000 0.993 130 G HN 0.576 nan 8.290 nan 0.000 0.553 131 M N 0.448 120.145 119.600 0.161 0.000 2.561 131 M HA 0.270 4.751 4.480 0.001 0.000 0.238 131 M C 1.007 177.540 176.300 0.387 0.000 1.131 131 M CA 0.520 56.007 55.300 0.313 0.000 1.046 131 M CB -0.451 32.304 32.600 0.259 0.000 1.532 131 M HN 0.314 nan 8.290 nan 0.000 0.497 132 I N 0.448 121.134 120.570 0.193 0.000 2.308 132 I HA 0.097 4.268 4.170 0.001 0.000 0.293 132 I C -0.926 175.228 176.117 0.063 0.000 1.078 132 I CA -0.444 60.946 61.300 0.150 0.000 1.292 132 I CB -0.802 37.222 38.000 0.040 0.000 1.423 132 I HN 0.158 nan 8.210 nan 0.000 0.493 133 W N 5.197 126.531 121.300 0.055 0.000 2.529 133 W HA 0.523 5.184 4.660 0.002 0.000 0.321 133 W C 0.283 176.829 176.519 0.045 0.000 1.047 133 W CA -0.588 56.793 57.345 0.060 0.000 1.216 133 W CB 1.098 30.572 29.460 0.023 0.000 1.357 133 W HN 0.395 nan 8.180 nan 0.000 0.489 134 Q N 3.386 123.312 119.800 0.210 0.000 2.339 134 Q HA 0.560 4.901 4.340 0.001 0.000 0.268 134 Q C -0.954 175.140 176.000 0.156 0.000 1.027 134 Q CA -0.523 55.369 55.803 0.149 0.000 0.759 134 Q CB 1.396 30.184 28.738 0.084 0.000 1.244 134 Q HN 0.511 nan 8.270 nan 0.000 0.464 135 V N 0.346 120.349 119.914 0.148 0.000 2.994 135 V HA 1.069 5.189 4.120 0.001 0.000 0.318 135 V C -0.122 176.035 176.094 0.105 0.000 1.085 135 V CA -0.333 62.045 62.300 0.131 0.000 0.998 135 V CB 1.787 33.682 31.823 0.120 0.000 1.063 135 V HN 0.739 nan 8.190 nan 0.000 0.447 136 G N -0.841 108.018 108.800 0.099 0.000 2.742 136 G HA2 0.867 4.828 3.960 0.001 0.000 0.296 136 G HA3 0.867 4.828 3.960 0.001 0.000 0.296 136 G C -0.494 174.463 174.900 0.095 0.000 1.436 136 G CA 0.084 45.237 45.100 0.088 0.000 0.928 136 G HN 1.711 nan 8.290 nan 0.000 0.520 137 G N -0.747 108.110 108.800 0.096 0.000 2.441 137 G HA2 0.812 4.773 3.960 0.001 0.000 0.225 137 G HA3 0.812 4.773 3.960 0.001 0.000 0.225 137 G C -0.399 174.572 174.900 0.118 0.000 1.200 137 G CA 1.011 46.179 45.100 0.114 0.000 0.947 137 G HN 1.764 nan 8.290 nan 0.000 0.484 138 T N -2.456 112.196 114.554 0.162 0.000 2.838 138 T HA 0.860 5.211 4.350 0.001 0.000 0.292 138 T C -0.554 174.295 174.700 0.248 0.000 1.113 138 T CA 0.103 62.300 62.100 0.161 0.000 1.008 138 T CB 1.745 70.671 68.868 0.097 0.000 1.259 138 T HN 2.111 nan 8.240 nan 0.000 0.520 139 A N 0.918 123.874 122.820 0.226 0.000 2.330 139 A HA 0.741 5.062 4.320 0.001 0.000 0.313 139 A C -0.567 177.119 177.584 0.171 0.000 1.124 139 A CA -0.766 51.417 52.037 0.243 0.000 0.774 139 A CB 1.119 20.283 19.000 0.273 0.000 1.198 139 A HN 0.782 nan 8.150 nan 0.000 0.465 140 Q N 0.601 120.494 119.800 0.155 0.000 2.394 140 Q HA 0.679 5.020 4.340 0.001 0.000 0.273 140 Q C -1.419 174.603 176.000 0.038 0.000 1.089 140 Q CA -0.902 54.963 55.803 0.104 0.000 0.812 140 Q CB 3.003 31.822 28.738 0.134 0.000 1.353 140 Q HN 0.479 nan 8.270 nan 0.000 0.438 141 V N 2.026 121.954 119.914 0.024 0.000 2.482 141 V HA 0.134 4.255 4.120 0.001 0.000 0.295 141 V C -0.566 175.525 176.094 -0.005 0.000 1.026 141 V CA -0.554 61.743 62.300 -0.005 0.000 0.856 141 V CB 1.587 33.413 31.823 0.005 0.000 1.001 141 V HN 0.928 nan 8.190 nan 0.000 0.424 142 D N 4.466 124.852 120.400 -0.023 0.000 2.735 142 D HA -0.176 4.464 4.640 0.001 0.000 0.235 142 D C 1.366 177.660 176.300 -0.009 0.000 1.175 142 D CA 2.042 56.029 54.000 -0.021 0.000 0.683 142 D CB -0.961 39.828 40.800 -0.019 0.000 1.008 142 D HN 1.510 nan 8.370 nan 0.000 0.416 143 G N 0.092 108.890 108.800 -0.003 0.000 2.228 143 G HA2 -0.386 3.575 3.960 0.001 0.000 0.270 143 G HA3 -0.386 3.575 3.960 0.001 0.000 0.270 143 G C 0.443 175.337 174.900 -0.010 0.000 0.976 143 G CA 0.937 46.032 45.100 -0.008 0.000 0.636 143 G HN 0.621 nan 8.290 nan 0.000 0.542 144 K N 0.272 120.674 120.400 0.003 0.000 2.159 144 K HA 0.557 4.878 4.320 0.001 0.000 0.266 144 K C 0.293 176.908 176.600 0.024 0.000 0.975 144 K CA -0.860 55.433 56.287 0.010 0.000 0.865 144 K CB 2.518 35.029 32.500 0.018 0.000 1.087 144 K HN 0.007 nan 8.250 nan 0.000 0.446 145 V N 3.759 123.687 119.914 0.023 0.000 2.479 145 V HA -0.041 4.079 4.120 0.001 0.000 0.281 145 V C 1.029 177.165 176.094 0.070 0.000 1.031 145 V CA 0.163 62.488 62.300 0.042 0.000 1.038 145 V CB 1.010 32.851 31.823 0.030 0.000 0.981 145 V HN 0.674 nan 8.190 nan 0.000 0.478 146 V N 4.112 124.085 119.914 0.099 0.000 3.263 146 V HA 0.486 4.607 4.120 0.001 0.000 0.248 146 V C 0.755 176.960 176.094 0.185 0.000 1.145 146 V CA 1.295 63.675 62.300 0.134 0.000 1.107 146 V CB 0.612 32.517 31.823 0.136 0.000 0.797 146 V HN 0.980 nan 8.190 nan 0.000 0.467 147 A N -0.458 122.463 122.820 0.169 0.000 2.608 147 A HA 0.764 5.085 4.320 0.001 0.000 0.292 147 A C -1.299 176.340 177.584 0.092 0.000 1.066 147 A CA -0.595 51.539 52.037 0.162 0.000 0.676 147 A CB 1.465 20.644 19.000 0.299 0.000 1.277 147 A HN 0.213 nan 8.150 nan 0.000 0.413 148 E N -0.558 119.645 120.200 0.006 0.000 2.340 148 E HA 0.744 5.095 4.350 0.001 0.000 0.273 148 E C -0.616 175.964 176.600 -0.034 0.000 0.891 148 E CA -0.608 55.796 56.400 0.006 0.000 0.757 148 E CB 2.485 32.179 29.700 -0.009 0.000 1.231 148 E HN 1.412 nan 8.360 nan 0.000 0.439 149 A N 2.173 125.003 122.820 0.017 0.000 2.586 149 A HA 0.583 4.904 4.320 0.001 0.000 0.291 149 A C -1.628 175.989 177.584 0.056 0.000 1.062 149 A CA -0.790 51.257 52.037 0.018 0.000 0.666 149 A CB 1.622 20.646 19.000 0.041 0.000 1.281 149 A HN 0.543 nan 8.150 nan 0.000 0.421 150 E N -0.226 120.011 120.200 0.062 0.000 2.292 150 E HA 0.605 4.956 4.350 0.001 0.000 0.272 150 E C -1.625 175.044 176.600 0.116 0.000 0.881 150 E CA -0.696 55.752 56.400 0.081 0.000 0.754 150 E CB 2.523 32.259 29.700 0.060 0.000 1.201 150 E HN 0.836 nan 8.360 nan 0.000 0.425 151 L N -0.741 120.567 121.223 0.141 0.000 2.540 151 L HA 0.659 5.000 4.340 0.001 0.000 0.256 151 L C -1.203 175.765 176.870 0.163 0.000 1.001 151 L CA -0.904 54.058 54.840 0.203 0.000 0.843 151 L CB 1.770 44.036 42.059 0.346 0.000 1.436 151 L HN 0.349 nan 8.230 nan 0.000 0.410 152 K N 1.290 121.799 120.400 0.183 0.000 2.376 152 K HA 0.934 5.255 4.320 0.001 0.000 0.257 152 K C -1.318 175.365 176.600 0.138 0.000 0.939 152 K CA -0.332 56.043 56.287 0.147 0.000 0.809 152 K CB 1.908 34.484 32.500 0.128 0.000 1.121 152 K HN 1.080 nan 8.250 nan 0.000 0.425 153 A N 4.043 126.926 122.820 0.105 0.000 2.435 153 A HA 0.767 5.088 4.320 0.001 0.000 0.296 153 A C -1.405 176.274 177.584 0.158 0.000 1.147 153 A CA -0.962 51.114 52.037 0.065 0.000 0.775 153 A CB 1.648 20.585 19.000 -0.104 0.000 1.340 153 A HN 0.796 nan 8.150 nan 0.000 0.427 154 M N 1.418 121.118 119.600 0.168 0.000 2.327 154 M HA 0.576 5.056 4.480 0.001 0.000 0.298 154 M C -1.935 174.498 176.300 0.220 0.000 1.065 154 M CA -0.488 54.938 55.300 0.209 0.000 0.916 154 M CB 1.187 33.894 32.600 0.179 0.000 1.630 154 M HN 0.609 nan 8.290 nan 0.000 0.442 155 I N 4.176 124.888 120.570 0.236 0.000 2.342 155 I HA 0.564 4.735 4.170 0.001 0.000 0.291 155 I C -0.076 176.188 176.117 0.245 0.000 1.010 155 I CA -0.395 61.044 61.300 0.232 0.000 1.308 155 I CB 1.343 39.524 38.000 0.303 0.000 1.400 155 I HN 0.801 nan 8.210 nan 0.000 0.488 156 A N 5.958 128.913 122.820 0.225 0.000 2.413 156 A HA 0.544 4.865 4.320 0.001 0.000 0.307 156 A C -0.521 177.149 177.584 0.143 0.000 1.087 156 A CA -0.709 51.449 52.037 0.202 0.000 0.750 156 A CB 1.307 20.457 19.000 0.250 0.000 1.296 156 A HN 0.573 nan 8.150 nan 0.000 0.423 157 E N 1.303 121.567 120.200 0.107 0.000 2.415 157 E HA 0.008 4.358 4.350 0.001 0.000 0.260 157 E C 0.957 177.592 176.600 0.058 0.000 1.016 157 E CA -0.031 56.402 56.400 0.055 0.000 0.924 157 E CB 0.603 30.329 29.700 0.043 0.000 0.961 157 E HN 0.640 nan 8.360 nan 0.000 0.459 158 R N 3.025 123.538 120.500 0.022 0.000 2.369 158 R HA -0.021 4.320 4.340 0.001 0.000 0.200 158 R C 0.051 176.363 176.300 0.020 0.000 1.046 158 R CA 0.154 56.268 56.100 0.022 0.000 1.057 158 R CB -0.347 29.935 30.300 -0.029 0.000 0.888 158 R HN 0.508 nan 8.270 nan 0.000 0.474 159 E N 0.000 120.211 120.200 0.019 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.408 56.400 0.013 0.000 0.976 159 E CB 0.000 29.713 29.700 0.022 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440