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 2qlc_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKVKGARDV FEYMKGRIPD ETKEHLFVLF LSTKNQILRH ETITIGTLTA DATA SEQUENCE SLIHPREIFK AAIRESAHSI ILVHNHPSGD VQPSNADKQV TSILKKAGDL DATA SEQUENCE LQIELLDHVI VGNNDWFSFR DHAL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.066 53.050 0.026 0.000 0.885 2 N CB 0.000 38.493 38.487 0.011 0.000 1.341 3 L N 1.523 122.753 121.223 0.012 0.000 2.410 3 L HA 0.315 4.654 4.340 -0.000 0.000 0.273 3 L C 0.566 177.406 176.870 -0.050 0.000 1.144 3 L CA 0.294 55.129 54.840 -0.007 0.000 0.863 3 L CB 0.276 42.350 42.059 0.025 0.000 1.140 3 L HN 0.420 nan 8.230 nan 0.000 0.463 4 K N 4.356 124.734 120.400 -0.038 0.000 2.312 4 K HA 0.281 4.601 4.320 -0.000 0.000 0.287 4 K C -1.117 175.451 176.600 -0.054 0.000 1.062 4 K CA -0.596 55.665 56.287 -0.045 0.000 0.934 4 K CB 0.696 33.178 32.500 -0.030 0.000 1.027 4 K HN 0.509 nan 8.250 nan 0.000 0.478 5 V N 6.492 126.364 119.914 -0.070 0.000 2.405 5 V HA 0.067 4.186 4.120 -0.000 0.000 0.264 5 V C 0.621 176.686 176.094 -0.047 0.000 1.048 5 V CA 0.180 62.437 62.300 -0.072 0.000 0.966 5 V CB 0.868 32.635 31.823 -0.093 0.000 1.015 5 V HN 0.840 nan 8.190 nan 0.000 0.477 6 K N 3.164 123.539 120.400 -0.042 0.000 2.360 6 K HA 0.413 4.733 4.320 -0.000 0.000 0.196 6 K C 0.726 177.310 176.600 -0.027 0.000 1.049 6 K CA 0.336 56.607 56.287 -0.027 0.000 1.049 6 K CB 1.181 33.669 32.500 -0.020 0.000 0.881 6 K HN 0.787 nan 8.250 nan 0.000 0.542 7 G N -0.564 108.206 108.800 -0.049 0.000 2.677 7 G HA2 0.430 4.390 3.960 -0.000 0.000 0.291 7 G HA3 0.430 4.390 3.960 -0.000 0.000 0.291 7 G C 0.041 174.867 174.900 -0.123 0.000 1.435 7 G CA -0.313 44.752 45.100 -0.059 0.000 0.826 7 G HN -0.071 nan 8.290 nan 0.000 0.491 8 A N 0.118 122.850 122.820 -0.146 0.000 2.032 8 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 8 A C 2.181 179.332 177.584 -0.722 0.000 1.165 8 A CA 2.117 53.976 52.037 -0.296 0.000 0.645 8 A CB -0.338 18.581 19.000 -0.134 0.000 0.807 8 A HN 0.639 nan 8.150 nan 0.000 0.453 9 R N -0.310 119.750 120.500 -0.734 0.000 2.092 9 R HA -0.135 4.204 4.340 -0.000 0.000 0.231 9 R C 1.164 177.286 176.300 -0.296 0.000 1.119 9 R CA 1.545 57.228 56.100 -0.695 0.000 0.970 9 R CB -0.291 29.860 30.300 -0.250 0.000 0.864 9 R HN 0.462 nan 8.270 nan 0.000 0.440 10 D N 0.049 120.332 120.400 -0.194 0.000 2.182 10 D HA -0.135 4.504 4.640 -0.000 0.000 0.201 10 D C 1.885 178.123 176.300 -0.104 0.000 0.986 10 D CA 1.106 55.039 54.000 -0.112 0.000 0.847 10 D CB -0.034 40.713 40.800 -0.088 0.000 0.942 10 D HN 0.136 nan 8.370 nan 0.000 0.467 11 V N 0.887 120.709 119.914 -0.152 0.000 2.379 11 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 11 V C 2.138 178.185 176.094 -0.077 0.000 1.044 11 V CA 1.084 63.324 62.300 -0.101 0.000 1.036 11 V CB -0.598 31.164 31.823 -0.101 0.000 0.664 11 V HN 0.070 nan 8.190 nan 0.000 0.453 12 F N 1.397 121.139 119.950 -0.347 0.000 2.113 12 F HA -0.107 4.420 4.527 -0.001 0.000 0.297 12 F C 2.433 178.121 175.800 -0.188 0.000 1.103 12 F CA 1.748 59.556 58.000 -0.320 0.000 1.248 12 F CB -0.279 38.315 39.000 -0.676 0.000 0.999 12 F HN 0.087 nan 8.300 nan 0.000 0.475 13 E N -0.191 119.824 120.200 -0.310 0.000 2.038 13 E HA -0.290 4.059 4.350 -0.000 0.000 0.195 13 E C 2.130 178.579 176.600 -0.251 0.000 1.000 13 E CA 1.787 57.995 56.400 -0.321 0.000 0.803 13 E CB -1.271 28.356 29.700 -0.122 0.000 0.750 13 E HN 0.638 nan 8.360 nan 0.000 0.448 14 Y N 0.955 121.103 120.300 -0.255 0.000 2.114 14 Y HA -0.228 4.321 4.550 -0.001 0.000 0.282 14 Y C 2.198 177.922 175.900 -0.292 0.000 1.165 14 Y CA 1.699 59.665 58.100 -0.224 0.000 1.148 14 Y CB -0.131 38.217 38.460 -0.187 0.000 0.972 14 Y HN -0.041 nan 8.280 nan 0.000 0.504 15 M N 0.948 120.346 119.600 -0.337 0.000 2.460 15 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 15 M C 0.408 176.415 176.300 -0.489 0.000 1.071 15 M CA 0.912 55.918 55.300 -0.490 0.000 1.096 15 M CB -0.945 31.429 32.600 -0.376 0.000 1.408 15 M HN 0.081 nan 8.290 nan 0.000 0.463 16 K N 0.628 120.741 120.400 -0.478 0.000 2.447 16 K HA 0.168 4.488 4.320 -0.000 0.000 0.281 16 K C 1.112 177.524 176.600 -0.312 0.000 1.031 16 K CA 0.690 56.734 56.287 -0.404 0.000 1.019 16 K CB 0.015 32.252 32.500 -0.439 0.000 0.918 16 K HN 0.499 nan 8.250 nan 0.000 0.476 17 G N 3.057 111.718 108.800 -0.231 0.000 2.184 17 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 17 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 17 G C 0.684 175.470 174.900 -0.190 0.000 0.975 17 G CA 0.335 45.328 45.100 -0.178 0.000 0.642 17 G HN 0.706 nan 8.290 nan 0.000 0.536 18 R N -0.688 119.650 120.500 -0.270 0.000 2.397 18 R HA 0.369 4.708 4.340 -0.000 0.000 0.241 18 R C 0.680 176.849 176.300 -0.219 0.000 0.914 18 R CA -0.225 55.714 56.100 -0.268 0.000 1.071 18 R CB 0.508 30.534 30.300 -0.457 0.000 1.116 18 R HN 0.450 nan 8.270 nan 0.000 0.524 19 I N 2.589 123.047 120.570 -0.187 0.000 2.337 19 I HA 0.105 4.274 4.170 -0.000 0.000 0.291 19 I C -1.455 174.637 176.117 -0.042 0.000 1.046 19 I CA -1.939 59.317 61.300 -0.074 0.000 1.324 19 I CB 1.350 39.353 38.000 0.004 0.000 1.409 19 I HN -0.190 nan 8.210 nan 0.000 0.494 20 P HA -0.147 nan 4.420 nan 0.000 0.215 20 P C 0.003 177.342 177.300 0.066 0.000 1.153 20 P CA 1.428 64.527 63.100 -0.002 0.000 0.853 20 P CB 0.169 31.875 31.700 0.010 0.000 0.788 21 D N -1.451 119.039 120.400 0.149 0.000 2.616 21 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 21 D C 0.244 176.690 176.300 0.244 0.000 1.354 21 D CA -0.239 53.866 54.000 0.176 0.000 0.970 21 D CB 0.975 41.877 40.800 0.169 0.000 1.369 21 D HN -0.044 nan 8.370 nan 0.000 0.585 22 E N 1.030 121.327 120.200 0.162 0.000 2.418 22 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 22 E C 1.514 178.206 176.600 0.154 0.000 1.026 22 E CA 0.858 57.360 56.400 0.170 0.000 0.862 22 E CB 0.257 30.025 29.700 0.114 0.000 0.799 22 E HN 0.596 nan 8.360 nan 0.000 0.518 23 T N -1.262 113.366 114.554 0.123 0.000 3.055 23 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 23 T C 0.852 175.597 174.700 0.075 0.000 1.111 23 T CA 0.425 62.578 62.100 0.088 0.000 1.118 23 T CB 0.164 69.069 68.868 0.061 0.000 0.909 23 T HN -0.198 nan 8.240 nan 0.000 0.501 24 K N 1.297 121.754 120.400 0.095 0.000 2.156 24 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 24 K C -0.420 176.111 176.600 -0.115 0.000 0.955 24 K CA -0.610 55.660 56.287 -0.028 0.000 0.855 24 K CB 1.408 33.857 32.500 -0.085 0.000 1.101 24 K HN 0.289 nan 8.250 nan 0.000 0.434 25 E N 1.467 121.530 120.200 -0.228 0.000 2.259 25 E HA 0.219 4.569 4.350 -0.000 0.000 0.281 25 E C -0.849 175.476 176.600 -0.458 0.000 1.027 25 E CA -0.312 55.999 56.400 -0.149 0.000 0.838 25 E CB 0.704 30.383 29.700 -0.035 0.000 1.066 25 E HN 0.418 nan 8.360 nan 0.000 0.401 26 H N 0.677 119.735 119.070 -0.020 0.000 2.928 26 H HA 0.427 4.983 4.556 -0.000 0.000 0.371 26 H C -1.089 174.001 175.328 -0.397 0.000 1.186 26 H CA -0.833 55.022 56.048 -0.322 0.000 1.134 26 H CB 1.263 30.577 29.762 -0.747 0.000 1.824 26 H HN 0.296 nan 8.280 nan 0.000 0.554 27 L N 2.444 123.415 121.223 -0.420 0.000 2.296 27 L HA 0.530 4.869 4.340 -0.000 0.000 0.286 27 L C -1.513 174.987 176.870 -0.616 0.000 1.023 27 L CA -0.519 53.998 54.840 -0.538 0.000 0.812 27 L CB 0.283 42.094 42.059 -0.414 0.000 1.223 27 L HN 0.472 nan 8.230 nan 0.000 0.421 28 F N 4.058 123.892 119.950 -0.192 0.000 2.508 28 F HA 0.598 5.125 4.527 -0.000 0.000 0.325 28 F C -0.275 175.384 175.800 -0.235 0.000 1.090 28 F CA -0.949 56.959 58.000 -0.154 0.000 0.945 28 F CB 1.934 40.834 39.000 -0.167 0.000 1.156 28 F HN -0.006 nan 8.300 nan 0.000 0.463 29 V N 4.458 124.301 119.914 -0.118 0.000 2.376 29 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 29 V C -0.620 175.124 176.094 -0.583 0.000 1.015 29 V CA -0.662 61.426 62.300 -0.352 0.000 0.834 29 V CB 1.265 32.836 31.823 -0.420 0.000 1.001 29 V HN 0.436 nan 8.190 nan 0.000 0.428 30 L N 5.578 126.549 121.223 -0.420 0.000 2.292 30 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 30 L C -0.412 176.221 176.870 -0.396 0.000 1.065 30 L CA 0.105 54.711 54.840 -0.391 0.000 0.806 30 L CB 0.549 42.440 42.059 -0.280 0.000 1.175 30 L HN 0.387 nan 8.230 nan 0.000 0.431 31 F N 4.483 124.421 119.950 -0.021 0.000 2.391 31 F HA 0.499 5.026 4.527 -0.000 0.000 0.359 31 F C -0.059 175.724 175.800 -0.028 0.000 1.122 31 F CA -0.785 57.207 58.000 -0.013 0.000 1.120 31 F CB 0.748 39.753 39.000 0.007 0.000 1.142 31 F HN 0.139 nan 8.300 nan 0.000 0.483 32 L N 2.726 124.047 121.223 0.162 0.000 2.329 32 L HA 0.515 4.855 4.340 -0.000 0.000 0.279 32 L C 0.438 177.364 176.870 0.093 0.000 1.014 32 L CA -0.362 54.522 54.840 0.072 0.000 0.814 32 L CB 1.852 43.927 42.059 0.027 0.000 1.257 32 L HN 0.688 nan 8.230 nan 0.000 0.424 33 S N 0.194 115.911 115.700 0.027 0.000 2.634 33 S HA 0.084 4.554 4.470 -0.000 0.000 0.261 33 S C 1.219 175.755 174.600 -0.107 0.000 1.271 33 S CA 0.251 58.423 58.200 -0.046 0.000 0.985 33 S CB 0.865 64.019 63.200 -0.077 0.000 0.968 33 S HN 0.696 nan 8.310 nan 0.000 0.568 34 T N 0.263 114.619 114.554 -0.330 0.000 2.849 34 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 34 T C 1.324 175.959 174.700 -0.108 0.000 1.066 34 T CA 1.466 63.420 62.100 -0.243 0.000 1.130 34 T CB -0.661 67.972 68.868 -0.392 0.000 0.864 34 T HN 0.677 nan 8.240 nan 0.000 0.481 35 K N 1.093 121.432 120.400 -0.101 0.000 2.525 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 35 K C 0.515 177.090 176.600 -0.041 0.000 1.029 35 K CA 0.154 56.406 56.287 -0.058 0.000 1.029 35 K CB 0.033 32.500 32.500 -0.054 0.000 0.814 35 K HN 0.384 nan 8.250 nan 0.000 0.503 36 N N 1.453 120.131 118.700 -0.037 0.000 2.776 36 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 36 N C -0.930 174.553 175.510 -0.046 0.000 1.112 36 N CA 0.675 53.707 53.050 -0.030 0.000 0.733 36 N CB -0.932 37.541 38.487 -0.024 0.000 1.097 36 N HN 0.442 nan 8.380 nan 0.000 0.558 37 Q N 0.475 120.248 119.800 -0.046 0.000 2.243 37 Q HA 0.455 4.795 4.340 -0.000 0.000 0.252 37 Q C 0.443 176.405 176.000 -0.064 0.000 0.909 37 Q CA -0.352 55.419 55.803 -0.053 0.000 0.922 37 Q CB 1.291 30.007 28.738 -0.037 0.000 1.215 37 Q HN 0.256 nan 8.270 nan 0.000 0.427 38 I N 4.159 124.656 120.570 -0.122 0.000 2.494 38 I HA -0.130 4.040 4.170 -0.000 0.000 0.289 38 I C 0.998 177.082 176.117 -0.055 0.000 1.106 38 I CA 0.210 61.403 61.300 -0.180 0.000 1.369 38 I CB 0.281 37.975 38.000 -0.510 0.000 1.410 38 I HN 0.628 nan 8.210 nan 0.000 0.523 39 L N 5.955 127.192 121.223 0.024 0.000 2.095 39 L HA 0.119 4.458 4.340 -0.000 0.000 0.204 39 L C 1.079 178.020 176.870 0.118 0.000 1.080 39 L CA 0.995 55.881 54.840 0.077 0.000 0.759 39 L CB -0.180 41.945 42.059 0.110 0.000 0.914 39 L HN 0.615 nan 8.230 nan 0.000 0.439 40 R N -2.005 118.599 120.500 0.172 0.000 2.774 40 R HA 0.256 4.596 4.340 -0.000 0.000 0.279 40 R C -1.501 174.920 176.300 0.202 0.000 1.022 40 R CA -0.723 55.502 56.100 0.209 0.000 0.855 40 R CB 1.329 31.793 30.300 0.272 0.000 1.279 40 R HN 0.143 nan 8.270 nan 0.000 0.485 41 H N -0.421 118.711 119.070 0.103 0.000 2.821 41 H HA 0.459 5.015 4.556 -0.001 0.000 0.373 41 H C -1.411 173.923 175.328 0.010 0.000 1.165 41 H CA -0.810 55.178 56.048 -0.101 0.000 1.154 41 H CB 2.344 32.117 29.762 0.019 0.000 1.765 41 H HN 0.571 nan 8.280 nan 0.000 0.549 42 E N 1.603 121.786 120.200 -0.028 0.000 2.191 42 E HA 0.320 4.669 4.350 -0.000 0.000 0.278 42 E C -0.935 175.746 176.600 0.134 0.000 0.972 42 E CA -0.756 55.693 56.400 0.080 0.000 0.804 42 E CB 1.380 31.169 29.700 0.150 0.000 1.110 42 E HN 0.628 nan 8.360 nan 0.000 0.394 43 T N 4.812 119.431 114.554 0.109 0.000 2.797 43 T HA 0.490 4.840 4.350 -0.000 0.000 0.279 43 T C -0.204 174.448 174.700 -0.080 0.000 0.991 43 T CA -0.489 61.612 62.100 0.001 0.000 0.979 43 T CB 0.448 69.368 68.868 0.086 0.000 0.943 43 T HN 0.348 nan 8.240 nan 0.000 0.444 44 I N 3.274 123.731 120.570 -0.188 0.000 2.439 44 I HA 0.256 4.425 4.170 -0.000 0.000 0.283 44 I C 0.654 176.700 176.117 -0.117 0.000 1.023 44 I CA -0.969 60.263 61.300 -0.113 0.000 1.100 44 I CB 1.806 39.742 38.000 -0.107 0.000 1.238 44 I HN 0.643 nan 8.210 nan 0.000 0.445 45 T N 5.603 120.132 114.554 -0.042 0.000 2.834 45 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 45 T C -0.061 174.568 174.700 -0.119 0.000 0.966 45 T CA -0.430 61.609 62.100 -0.102 0.000 1.141 45 T CB 0.526 69.367 68.868 -0.045 0.000 0.905 45 T HN 0.512 nan 8.240 nan 0.000 0.535 46 I N -0.096 120.383 120.570 -0.151 0.000 3.023 46 I HA 0.996 5.166 4.170 -0.000 0.000 0.312 46 I C 0.283 176.363 176.117 -0.061 0.000 1.056 46 I CA -1.302 59.952 61.300 -0.077 0.000 1.033 46 I CB 1.967 39.947 38.000 -0.034 0.000 1.233 46 I HN 0.893 nan 8.210 nan 0.000 0.462 47 G N 1.024 109.806 108.800 -0.030 0.000 2.427 47 G HA2 0.277 4.236 3.960 -0.000 0.000 0.306 47 G HA3 0.277 4.236 3.960 -0.000 0.000 0.306 47 G C 0.206 175.100 174.900 -0.010 0.000 1.280 47 G CA 0.188 45.274 45.100 -0.024 0.000 0.837 47 G HN 0.820 nan 8.290 nan 0.000 0.482 48 T N -1.030 113.519 114.554 -0.009 0.000 2.962 48 T HA 0.056 4.405 4.350 -0.000 0.000 0.270 48 T C 1.813 176.513 174.700 0.000 0.000 1.088 48 T CA 1.294 63.392 62.100 -0.003 0.000 1.127 48 T CB -0.155 68.710 68.868 -0.005 0.000 0.883 48 T HN 0.234 nan 8.240 nan 0.000 0.493 49 L N 1.715 122.937 121.223 -0.002 0.000 2.769 49 L HA 0.276 4.616 4.340 -0.000 0.000 0.240 49 L C 2.026 178.898 176.870 0.002 0.000 1.163 49 L CA 0.368 55.208 54.840 0.000 0.000 0.962 49 L CB 0.029 42.087 42.059 -0.003 0.000 1.258 49 L HN 0.405 nan 8.230 nan 0.000 0.513 50 T N -4.710 109.846 114.554 0.003 0.000 3.105 50 T HA 0.225 4.575 4.350 -0.000 0.000 0.253 50 T C 1.832 176.543 174.700 0.019 0.000 1.047 50 T CA 0.452 62.555 62.100 0.005 0.000 0.944 50 T CB 0.534 69.397 68.868 -0.007 0.000 1.016 50 T HN 0.161 nan 8.240 nan 0.000 0.544 51 A N 2.694 125.530 122.820 0.027 0.000 1.940 51 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 51 A C 2.676 180.300 177.584 0.067 0.000 1.190 51 A CA 2.501 54.566 52.037 0.047 0.000 0.647 51 A CB -1.345 17.683 19.000 0.047 0.000 0.821 51 A HN 0.790 nan 8.150 nan 0.000 0.457 52 S N -1.131 114.598 115.700 0.048 0.000 2.453 52 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 52 S C 1.578 176.215 174.600 0.061 0.000 1.005 52 S CA 1.309 59.539 58.200 0.050 0.000 0.949 52 S CB -0.390 62.817 63.200 0.011 0.000 0.774 52 S HN 0.248 nan 8.310 nan 0.000 0.510 53 L N 1.526 122.774 121.223 0.042 0.000 2.313 53 L HA 0.321 4.660 4.340 -0.000 0.000 0.214 53 L C 1.981 178.873 176.870 0.036 0.000 1.119 53 L CA 1.082 55.941 54.840 0.031 0.000 0.809 53 L CB -0.521 41.544 42.059 0.009 0.000 0.933 53 L HN 0.654 nan 8.230 nan 0.000 0.449 54 I N -5.231 115.367 120.570 0.047 0.000 4.025 54 I HA 0.203 4.373 4.170 -0.000 0.000 0.336 54 I C 0.747 176.895 176.117 0.052 0.000 1.390 54 I CA -0.591 60.724 61.300 0.024 0.000 1.099 54 I CB -0.481 37.521 38.000 0.004 0.000 1.049 54 I HN -0.026 nan 8.210 nan 0.000 0.394 55 H N 3.792 122.871 119.070 0.014 0.000 3.001 55 H HA 0.111 4.666 4.556 -0.001 0.000 0.334 55 H C -1.605 173.753 175.328 0.050 0.000 1.034 55 H CA -0.236 55.832 56.048 0.033 0.000 1.420 55 H CB 0.851 30.634 29.762 0.035 0.000 1.405 55 H HN -0.075 nan 8.280 nan 0.000 0.593 56 P HA -0.309 nan 4.420 nan 0.000 0.218 56 P C 1.219 178.686 177.300 0.278 0.000 1.154 56 P CA 2.540 65.665 63.100 0.041 0.000 0.872 56 P CB 0.037 31.707 31.700 -0.051 0.000 0.790 57 R N -0.316 120.413 120.500 0.381 0.000 2.092 57 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 57 R C 1.802 178.242 176.300 0.234 0.000 1.119 57 R CA 1.385 57.687 56.100 0.337 0.000 0.970 57 R CB -0.885 29.608 30.300 0.322 0.000 0.864 57 R HN 0.076 nan 8.270 nan 0.000 0.440 58 E N 1.155 121.479 120.200 0.206 0.000 2.072 58 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 58 E C 2.131 178.783 176.600 0.087 0.000 0.985 58 E CA 1.102 57.573 56.400 0.118 0.000 0.801 58 E CB -0.203 29.554 29.700 0.095 0.000 0.750 58 E HN 0.462 nan 8.360 nan 0.000 0.452 59 I N 0.050 120.650 120.570 0.050 0.000 2.252 59 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 59 I C 1.958 178.013 176.117 -0.103 0.000 1.102 59 I CA 0.982 62.241 61.300 -0.068 0.000 1.385 59 I CB -0.153 37.714 38.000 -0.222 0.000 1.064 59 I HN -0.032 nan 8.210 nan 0.000 0.414 60 F N 0.845 120.841 119.950 0.075 0.000 2.456 60 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 60 F C 2.327 178.140 175.800 0.021 0.000 1.104 60 F CA 0.917 58.949 58.000 0.054 0.000 1.435 60 F CB -0.380 38.640 39.000 0.033 0.000 1.078 60 F HN -0.135 nan 8.300 nan 0.000 0.546 61 K N 0.109 120.612 120.400 0.172 0.000 2.057 61 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 61 K C 2.371 178.980 176.600 0.014 0.000 1.050 61 K CA 1.135 57.471 56.287 0.081 0.000 0.935 61 K CB -0.472 32.066 32.500 0.065 0.000 0.715 61 K HN 0.204 nan 8.250 nan 0.000 0.439 62 A N 1.750 124.579 122.820 0.015 0.000 1.873 62 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 62 A C 2.406 179.802 177.584 -0.313 0.000 1.193 62 A CA 2.216 54.222 52.037 -0.053 0.000 0.629 62 A CB -0.872 18.196 19.000 0.114 0.000 0.826 62 A HN 0.363 nan 8.150 nan 0.000 0.447 63 A N -0.246 122.459 122.820 -0.191 0.000 1.877 63 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 63 A C 2.142 179.597 177.584 -0.215 0.000 1.186 63 A CA 1.620 53.471 52.037 -0.310 0.000 0.620 63 A CB -0.679 18.397 19.000 0.127 0.000 0.822 63 A HN 0.515 nan 8.150 nan 0.000 0.443 64 I N -1.309 119.229 120.570 -0.053 0.000 2.286 64 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 64 I C 2.728 178.783 176.117 -0.104 0.000 1.115 64 I CA 1.566 62.836 61.300 -0.050 0.000 1.392 64 I CB -0.266 37.732 38.000 -0.004 0.000 1.065 64 I HN 0.261 nan 8.210 nan 0.000 0.418 65 R N 0.667 121.087 120.500 -0.134 0.000 2.096 65 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 65 R C 1.709 177.903 176.300 -0.176 0.000 1.127 65 R CA 1.080 57.101 56.100 -0.132 0.000 0.968 65 R CB 0.039 30.267 30.300 -0.120 0.000 0.861 65 R HN 0.186 nan 8.270 nan 0.000 0.440 66 E N -0.002 120.006 120.200 -0.321 0.000 2.476 66 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 66 E C -0.041 176.440 176.600 -0.198 0.000 1.064 66 E CA 0.371 56.562 56.400 -0.349 0.000 0.866 66 E CB 0.491 29.707 29.700 -0.806 0.000 0.952 66 E HN 0.236 nan 8.360 nan 0.000 0.492 67 S N -1.366 114.260 115.700 -0.123 0.000 3.382 67 S HA -0.231 4.239 4.470 -0.000 0.000 0.293 67 S C 0.644 175.298 174.600 0.091 0.000 1.262 67 S CA 0.552 58.746 58.200 -0.010 0.000 0.969 67 S CB -2.073 61.146 63.200 0.032 0.000 1.136 67 S HN 0.504 nan 8.310 nan 0.000 0.635 68 A N 0.161 122.999 122.820 0.029 0.000 2.477 68 A HA 0.513 4.833 4.320 -0.000 0.000 0.246 68 A C 0.853 178.550 177.584 0.187 0.000 1.078 68 A CA 0.394 52.527 52.037 0.160 0.000 0.770 68 A CB 0.085 19.197 19.000 0.187 0.000 1.011 68 A HN 0.503 nan 8.150 nan 0.000 0.494 69 H N 0.486 119.596 119.070 0.067 0.000 2.582 69 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 69 H C 0.957 176.338 175.328 0.089 0.000 0.962 69 H CA 1.106 57.192 56.048 0.062 0.000 1.230 69 H CB 0.384 30.169 29.762 0.039 0.000 1.445 69 H HN 0.778 nan 8.280 nan 0.000 0.528 70 S N -0.156 115.676 115.700 0.221 0.000 2.671 70 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 70 S C -0.867 173.835 174.600 0.170 0.000 1.165 70 S CA -0.849 57.459 58.200 0.180 0.000 0.822 70 S CB 1.609 64.886 63.200 0.129 0.000 1.150 70 S HN 0.237 nan 8.310 nan 0.000 0.479 71 I N -1.785 118.861 120.570 0.127 0.000 2.894 71 I HA 0.755 4.925 4.170 -0.000 0.000 0.302 71 I C -1.726 174.385 176.117 -0.010 0.000 1.188 71 I CA -1.376 59.952 61.300 0.047 0.000 1.014 71 I CB 1.885 39.874 38.000 -0.017 0.000 1.242 71 I HN 0.714 nan 8.210 nan 0.000 0.430 72 I N 4.198 124.724 120.570 -0.073 0.000 2.545 72 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 72 I C -1.200 174.848 176.117 -0.115 0.000 1.040 72 I CA -0.879 60.381 61.300 -0.067 0.000 1.068 72 I CB 2.272 40.234 38.000 -0.063 0.000 1.251 72 I HN 0.455 nan 8.210 nan 0.000 0.424 73 L N 7.352 128.513 121.223 -0.102 0.000 2.309 73 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 73 L C -0.819 176.065 176.870 0.024 0.000 1.036 73 L CA -0.297 54.439 54.840 -0.173 0.000 0.806 73 L CB 1.630 43.439 42.059 -0.417 0.000 1.220 73 L HN 0.301 nan 8.230 nan 0.000 0.429 74 V N 3.905 123.852 119.914 0.054 0.000 2.709 74 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 74 V C -1.096 175.151 176.094 0.255 0.000 1.062 74 V CA -0.722 61.722 62.300 0.240 0.000 0.901 74 V CB 1.864 33.777 31.823 0.151 0.000 1.003 74 V HN 0.760 nan 8.190 nan 0.000 0.425 75 H N 3.029 122.321 119.070 0.369 0.000 2.572 75 H HA 0.486 5.041 4.556 -0.000 0.000 0.359 75 H C -0.101 175.413 175.328 0.309 0.000 1.134 75 H CA -0.641 55.614 56.048 0.345 0.000 1.187 75 H CB 1.534 31.482 29.762 0.311 0.000 1.597 75 H HN 0.764 nan 8.280 nan 0.000 0.524 76 N N 1.871 120.889 118.700 0.529 0.000 2.487 76 N HA 0.081 4.821 4.740 -0.000 0.000 0.292 76 N C -0.979 174.811 175.510 0.467 0.000 1.108 76 N CA -0.523 52.776 53.050 0.414 0.000 0.956 76 N CB 1.213 39.968 38.487 0.447 0.000 1.176 76 N HN 0.560 nan 8.380 nan 0.000 0.484 77 H N 1.405 120.598 119.070 0.206 0.000 2.638 77 H HA 0.333 4.889 4.556 -0.000 0.000 0.303 77 H C -1.522 173.877 175.328 0.117 0.000 1.034 77 H CA -2.123 54.004 56.048 0.133 0.000 1.225 77 H CB 1.513 31.328 29.762 0.089 0.000 1.394 77 H HN 0.478 nan 8.280 nan 0.000 0.477 78 P HA -0.213 nan 4.420 nan 0.000 0.216 78 P C 1.623 178.983 177.300 0.099 0.000 1.150 78 P CA 1.882 65.061 63.100 0.132 0.000 0.843 78 P CB 0.287 32.038 31.700 0.085 0.000 0.787 79 S N -1.262 114.481 115.700 0.072 0.000 2.423 79 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 79 S C 1.918 176.562 174.600 0.074 0.000 1.028 79 S CA 1.472 59.700 58.200 0.047 0.000 1.000 79 S CB -1.884 61.319 63.200 0.005 0.000 0.797 79 S HN 0.367 nan 8.310 nan 0.000 0.487 80 G N 0.693 109.566 108.800 0.122 0.000 2.184 80 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.264 80 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.264 80 G C -0.263 174.701 174.900 0.107 0.000 0.975 80 G CA 0.329 45.498 45.100 0.115 0.000 0.642 80 G HN 0.790 nan 8.290 nan 0.000 0.536 81 D N -0.767 119.706 120.400 0.123 0.000 2.217 81 D HA 0.605 5.245 4.640 -0.000 0.000 0.243 81 D C 0.815 177.227 176.300 0.187 0.000 1.054 81 D CA -0.277 53.785 54.000 0.103 0.000 0.838 81 D CB 1.796 42.628 40.800 0.054 0.000 1.162 81 D HN 0.072 nan 8.370 nan 0.000 0.472 82 V N 3.035 123.002 119.914 0.089 0.000 3.643 82 V HA 0.113 4.233 4.120 -0.000 0.000 0.280 82 V C 0.676 176.694 176.094 -0.126 0.000 1.351 82 V CA 0.269 62.581 62.300 0.022 0.000 1.073 82 V CB -0.351 31.506 31.823 0.056 0.000 0.863 82 V HN 0.609 nan 8.190 nan 0.000 0.436 83 Q N 2.653 122.361 119.800 -0.153 0.000 2.315 83 Q HA 0.078 4.418 4.340 -0.000 0.000 0.289 83 Q C -2.170 173.611 176.000 -0.365 0.000 1.044 83 Q CA -1.013 54.538 55.803 -0.420 0.000 0.920 83 Q CB 0.554 29.149 28.738 -0.238 0.000 1.214 83 Q HN 0.307 nan 8.270 nan 0.000 0.392 84 P HA -0.046 nan 4.420 nan 0.000 0.271 84 P C -0.496 176.720 177.300 -0.139 0.000 1.226 84 P CA -0.041 62.873 63.100 -0.311 0.000 0.765 84 P CB 0.831 32.257 31.700 -0.456 0.000 0.835 85 S N 2.813 118.507 115.700 -0.011 0.000 2.589 85 S HA -0.041 4.429 4.470 -0.000 0.000 0.256 85 S C 1.410 175.992 174.600 -0.030 0.000 1.383 85 S CA -0.124 58.044 58.200 -0.053 0.000 0.983 85 S CB -0.068 63.087 63.200 -0.075 0.000 0.908 85 S HN 0.601 nan 8.310 nan 0.000 0.572 86 N N 0.861 119.545 118.700 -0.026 0.000 2.416 86 N HA -0.032 4.708 4.740 -0.000 0.000 0.177 86 N C 1.768 177.291 175.510 0.022 0.000 1.036 86 N CA 0.769 53.822 53.050 0.004 0.000 0.901 86 N CB -0.422 38.063 38.487 -0.002 0.000 0.976 86 N HN 0.698 nan 8.380 nan 0.000 0.444 87 A N 2.213 125.033 122.820 0.001 0.000 1.933 87 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 87 A C 1.763 179.352 177.584 0.009 0.000 1.175 87 A CA 1.527 53.566 52.037 0.004 0.000 0.628 87 A CB -0.289 18.704 19.000 -0.012 0.000 0.814 87 A HN 0.127 nan 8.150 nan 0.000 0.444 88 D N -0.114 120.280 120.400 -0.010 0.000 2.144 88 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 88 D C 1.856 178.275 176.300 0.198 0.000 0.984 88 D CA 1.239 55.253 54.000 0.024 0.000 0.834 88 D CB -0.243 40.568 40.800 0.018 0.000 0.955 88 D HN 0.496 nan 8.370 nan 0.000 0.465 89 K N 0.470 120.996 120.400 0.211 0.000 2.103 89 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 89 K C 2.269 178.977 176.600 0.180 0.000 1.052 89 K CA 0.750 57.210 56.287 0.287 0.000 0.945 89 K CB -0.022 32.597 32.500 0.199 0.000 0.722 89 K HN 0.346 nan 8.250 nan 0.000 0.443 90 Q N 0.914 120.779 119.800 0.108 0.000 2.137 90 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 90 Q C 2.064 178.098 176.000 0.057 0.000 0.960 90 Q CA 1.431 57.278 55.803 0.074 0.000 0.847 90 Q CB -0.558 28.210 28.738 0.050 0.000 0.915 90 Q HN 0.194 nan 8.270 nan 0.000 0.448 91 V N -0.598 119.347 119.914 0.052 0.000 2.407 91 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 91 V C 2.134 178.225 176.094 -0.004 0.000 1.055 91 V CA 1.993 64.305 62.300 0.020 0.000 1.049 91 V CB -1.471 30.373 31.823 0.034 0.000 0.662 91 V HN 0.305 nan 8.190 nan 0.000 0.455 92 T N 1.999 116.560 114.554 0.011 0.000 2.684 92 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 92 T C 2.191 176.915 174.700 0.040 0.000 1.036 92 T CA 2.420 64.509 62.100 -0.018 0.000 1.148 92 T CB -0.592 68.252 68.868 -0.040 0.000 0.863 92 T HN 0.862 nan 8.240 nan 0.000 0.436 93 S N 1.676 117.422 115.700 0.077 0.000 2.368 93 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 93 S C 2.041 176.672 174.600 0.051 0.000 1.029 93 S CA 0.652 58.898 58.200 0.076 0.000 0.988 93 S CB -0.572 62.676 63.200 0.081 0.000 0.838 93 S HN 0.243 nan 8.310 nan 0.000 0.462 94 I N 1.602 122.192 120.570 0.033 0.000 2.179 94 I HA -0.013 4.157 4.170 -0.000 0.000 0.242 94 I C 2.418 178.553 176.117 0.030 0.000 1.088 94 I CA 0.756 62.063 61.300 0.012 0.000 1.357 94 I CB -1.420 36.567 38.000 -0.022 0.000 1.051 94 I HN 0.290 nan 8.210 nan 0.000 0.409 95 L N 0.882 122.130 121.223 0.042 0.000 2.056 95 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 95 L C 2.599 179.583 176.870 0.189 0.000 1.078 95 L CA 1.778 56.690 54.840 0.120 0.000 0.749 95 L CB -0.632 41.439 42.059 0.021 0.000 0.901 95 L HN 0.157 nan 8.230 nan 0.000 0.433 96 K N -0.321 120.144 120.400 0.109 0.000 2.020 96 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 96 K C 2.091 178.731 176.600 0.067 0.000 1.050 96 K CA 1.931 58.279 56.287 0.103 0.000 0.929 96 K CB -0.093 32.457 32.500 0.084 0.000 0.714 96 K HN 0.243 nan 8.250 nan 0.000 0.443 97 K N -0.043 120.384 120.400 0.044 0.000 2.063 97 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 97 K C 2.213 178.789 176.600 -0.040 0.000 1.048 97 K CA 1.341 57.633 56.287 0.007 0.000 0.928 97 K CB -0.209 32.297 32.500 0.010 0.000 0.713 97 K HN 0.267 nan 8.250 nan 0.000 0.442 98 A N 1.267 124.063 122.820 -0.040 0.000 1.930 98 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 98 A C 2.439 179.752 177.584 -0.452 0.000 1.175 98 A CA 1.792 53.735 52.037 -0.158 0.000 0.627 98 A CB -1.138 17.845 19.000 -0.028 0.000 0.815 98 A HN 0.426 nan 8.150 nan 0.000 0.443 99 G N -0.094 108.470 108.800 -0.393 0.000 2.422 99 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 99 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 99 G C 1.124 175.880 174.900 -0.239 0.000 1.146 99 G CA 1.205 46.034 45.100 -0.451 0.000 0.769 99 G HN 0.472 nan 8.290 nan 0.000 0.547 100 D N 0.534 120.862 120.400 -0.121 0.000 2.117 100 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 100 D C 2.667 178.905 176.300 -0.103 0.000 0.982 100 D CA 0.343 54.297 54.000 -0.076 0.000 0.828 100 D CB -0.258 40.523 40.800 -0.032 0.000 0.967 100 D HN 0.275 nan 8.370 nan 0.000 0.464 101 L N 0.253 121.397 121.223 -0.132 0.000 2.042 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 101 L C 2.350 179.130 176.870 -0.150 0.000 1.076 101 L CA 0.918 55.684 54.840 -0.123 0.000 0.749 101 L CB -0.315 41.671 42.059 -0.122 0.000 0.893 101 L HN 0.048 nan 8.230 nan 0.000 0.432 102 L N -1.325 119.753 121.223 -0.243 0.000 2.509 102 L HA -0.015 4.325 4.340 -0.000 0.000 0.222 102 L C 0.673 177.442 176.870 -0.169 0.000 1.123 102 L CA 0.101 54.798 54.840 -0.238 0.000 0.856 102 L CB -0.183 41.635 42.059 -0.402 0.000 0.985 102 L HN 0.321 nan 8.230 nan 0.000 0.456 103 Q N 0.240 119.956 119.800 -0.140 0.000 2.475 103 Q HA -0.184 4.156 4.340 -0.000 0.000 0.280 103 Q C -0.420 175.548 176.000 -0.054 0.000 1.234 103 Q CA 0.561 56.319 55.803 -0.075 0.000 0.873 103 Q CB -1.503 27.203 28.738 -0.054 0.000 1.256 103 Q HN 0.484 nan 8.270 nan 0.000 0.475 104 I N 0.883 121.413 120.570 -0.066 0.000 2.502 104 I HA 0.181 4.351 4.170 -0.000 0.000 0.276 104 I C 0.436 176.643 176.117 0.151 0.000 1.057 104 I CA -0.427 60.912 61.300 0.064 0.000 1.163 104 I CB 1.152 39.240 38.000 0.147 0.000 1.288 104 I HN 0.133 nan 8.210 nan 0.000 0.479 105 E N 4.873 125.147 120.200 0.124 0.000 2.414 105 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 105 E C -0.682 176.022 176.600 0.172 0.000 1.000 105 E CA -0.604 55.870 56.400 0.124 0.000 0.914 105 E CB 1.101 30.853 29.700 0.086 0.000 0.948 105 E HN 0.384 nan 8.360 nan 0.000 0.444 106 L N 6.590 127.915 121.223 0.170 0.000 2.312 106 L HA 0.114 4.454 4.340 -0.000 0.000 0.287 106 L C 0.352 177.277 176.870 0.092 0.000 1.091 106 L CA 0.355 55.273 54.840 0.130 0.000 0.846 106 L CB 0.322 42.456 42.059 0.126 0.000 1.219 106 L HN 0.750 nan 8.230 nan 0.000 0.439 107 L N 2.719 123.987 121.223 0.073 0.000 2.179 107 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 107 L C 0.261 177.178 176.870 0.078 0.000 1.096 107 L CA 0.577 55.456 54.840 0.066 0.000 0.779 107 L CB -0.219 41.868 42.059 0.046 0.000 0.922 107 L HN 0.656 nan 8.230 nan 0.000 0.443 108 D N -2.455 117.994 120.400 0.082 0.000 2.694 108 D HA 0.169 4.809 4.640 -0.000 0.000 0.260 108 D C -1.571 174.816 176.300 0.146 0.000 1.250 108 D CA -0.532 53.547 54.000 0.132 0.000 0.763 108 D CB 1.298 42.173 40.800 0.125 0.000 1.311 108 D HN 0.017 nan 8.370 nan 0.000 0.420 109 H N 0.930 120.028 119.070 0.046 0.000 2.646 109 H HA 0.620 5.176 4.556 -0.001 0.000 0.328 109 H C -1.300 174.155 175.328 0.211 0.000 0.998 109 H CA -0.723 55.296 56.048 -0.048 0.000 1.225 109 H CB 1.094 30.540 29.762 -0.527 0.000 1.457 109 H HN 0.029 nan 8.280 nan 0.000 0.505 110 V N 6.830 126.992 119.914 0.414 0.000 2.495 110 V HA 0.229 4.349 4.120 -0.000 0.000 0.298 110 V C -0.036 176.262 176.094 0.341 0.000 1.031 110 V CA -0.883 61.632 62.300 0.359 0.000 0.871 110 V CB 1.528 33.497 31.823 0.243 0.000 0.988 110 V HN 0.647 nan 8.190 nan 0.000 0.432 111 I N 5.810 126.562 120.570 0.303 0.000 2.331 111 I HA 0.392 4.561 4.170 -0.000 0.000 0.292 111 I C 0.123 176.360 176.117 0.201 0.000 0.998 111 I CA -0.294 61.093 61.300 0.145 0.000 1.267 111 I CB 1.457 39.385 38.000 -0.119 0.000 1.386 111 I HN 0.513 nan 8.210 nan 0.000 0.476 112 V N 3.452 123.478 119.914 0.187 0.000 2.513 112 V HA 0.978 5.097 4.120 -0.000 0.000 0.299 112 V C 0.279 176.492 176.094 0.198 0.000 1.035 112 V CA -0.244 62.208 62.300 0.253 0.000 0.889 112 V CB 1.214 33.184 31.823 0.245 0.000 0.988 112 V HN 0.823 nan 8.190 nan 0.000 0.440 113 G N 2.897 111.833 108.800 0.226 0.000 2.583 113 G HA2 0.240 4.200 3.960 -0.000 0.000 0.214 113 G HA3 0.240 4.200 3.960 -0.000 0.000 0.214 113 G C 0.509 175.519 174.900 0.184 0.000 2.072 113 G CA 0.337 45.546 45.100 0.181 0.000 0.745 113 G HN 0.661 nan 8.290 nan 0.000 0.762 114 N N 0.278 119.081 118.700 0.172 0.000 2.652 114 N HA 0.023 4.763 4.740 -0.000 0.000 0.226 114 N C 0.515 176.165 175.510 0.233 0.000 1.023 114 N CA 0.479 53.626 53.050 0.162 0.000 1.126 114 N CB 0.246 38.804 38.487 0.118 0.000 1.476 114 N HN 0.216 nan 8.380 nan 0.000 0.537 115 N N 0.139 118.981 118.700 0.238 0.000 2.291 115 N HA 0.180 4.919 4.740 -0.000 0.000 0.244 115 N C -1.377 174.253 175.510 0.199 0.000 1.216 115 N CA -0.067 53.195 53.050 0.354 0.000 0.879 115 N CB 1.001 39.626 38.487 0.230 0.000 1.167 115 N HN 0.132 nan 8.380 nan 0.000 0.515 116 D N 0.043 120.519 120.400 0.127 0.000 2.423 116 D HA 0.429 5.068 4.640 -0.000 0.000 0.235 116 D C -1.113 175.207 176.300 0.034 0.000 1.011 116 D CA -0.562 53.381 54.000 -0.094 0.000 0.963 116 D CB 1.536 42.289 40.800 -0.079 0.000 1.349 116 D HN 0.047 nan 8.370 nan 0.000 0.508 117 W N 1.478 122.646 121.300 -0.221 0.000 3.217 117 W HA 0.562 5.222 4.660 -0.001 0.000 0.323 117 W C -1.997 174.543 176.519 0.035 0.000 1.216 117 W CA -1.247 56.054 57.345 -0.073 0.000 1.194 117 W CB 0.038 29.417 29.460 -0.134 0.000 1.397 117 W HN 0.302 nan 8.180 nan 0.000 0.537 118 F N 2.977 123.044 119.950 0.195 0.000 2.477 118 F HA 0.501 5.028 4.527 0.000 0.000 0.335 118 F C -0.422 175.555 175.800 0.296 0.000 1.130 118 F CA -0.475 57.584 58.000 0.099 0.000 0.948 118 F CB 1.757 40.706 39.000 -0.086 0.000 1.154 118 F HN 0.317 nan 8.300 nan 0.000 0.439 119 S N 5.638 121.382 115.700 0.074 0.000 2.442 119 S HA 0.325 4.795 4.470 -0.000 0.000 0.297 119 S C 0.790 175.453 174.600 0.105 0.000 1.131 119 S CA -0.460 57.888 58.200 0.247 0.000 1.092 119 S CB 0.400 63.780 63.200 0.301 0.000 0.998 119 S HN 0.659 nan 8.310 nan 0.000 0.478 120 F N 4.162 124.207 119.950 0.158 0.000 2.051 120 F HA 0.035 4.562 4.527 -0.001 0.000 0.296 120 F C 2.574 178.454 175.800 0.133 0.000 1.122 120 F CA 1.808 59.930 58.000 0.204 0.000 1.201 120 F CB -0.621 38.516 39.000 0.228 0.000 0.978 120 F HN 0.684 nan 8.300 nan 0.000 0.472 121 R N 0.849 121.544 120.500 0.326 0.000 2.136 121 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 121 R C 1.536 177.899 176.300 0.106 0.000 1.131 121 R CA 2.485 58.700 56.100 0.192 0.000 0.937 121 R CB -0.875 29.516 30.300 0.152 0.000 0.863 121 R HN 0.409 nan 8.270 nan 0.000 0.435 122 D N -1.439 119.001 120.400 0.065 0.000 2.328 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 122 D C 0.696 176.894 176.300 -0.171 0.000 1.066 122 D CA 0.647 54.627 54.000 -0.034 0.000 0.861 122 D CB -0.132 40.653 40.800 -0.025 0.000 0.912 122 D HN 0.449 nan 8.370 nan 0.000 0.521 123 H N -0.193 118.787 119.070 -0.151 0.000 2.542 123 H HA 0.467 5.023 4.556 -0.000 0.000 0.283 123 H C 0.917 176.201 175.328 -0.073 0.000 1.059 123 H CA 0.407 56.346 56.048 -0.182 0.000 1.162 123 H CB 0.876 30.422 29.762 -0.360 0.000 1.539 123 H HN 0.268 nan 8.280 nan 0.000 0.543 124 A N 0.523 123.386 122.820 0.072 0.000 3.080 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.254 124 A C 0.269 177.916 177.584 0.104 0.000 1.277 124 A CA 0.562 52.644 52.037 0.075 0.000 1.065 124 A CB -2.086 16.944 19.000 0.049 0.000 1.160 124 A HN 0.290 nan 8.150 nan 0.000 0.886 125 L N 0.000 121.307 121.223 0.140 0.000 2.949 125 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 125 L CA 0.000 54.941 54.840 0.168 0.000 0.813 125 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502