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 3ed0_1_C 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 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 0.000 175.868 176.000 -0.220 0.000 1.003 9 Q CA 0.000 55.632 55.803 -0.286 0.000 1.022 9 Q CB 0.000 28.273 28.738 -0.775 0.000 1.108 10 S N -1.364 114.165 115.700 -0.285 0.000 2.539 10 S HA 0.115 4.584 4.470 -0.000 0.000 0.226 10 S C 0.253 174.767 174.600 -0.143 0.000 1.054 10 S CA -0.029 58.122 58.200 -0.081 0.000 0.910 10 S CB 0.549 63.731 63.200 -0.030 0.000 0.818 10 S HN 0.465 nan 8.310 nan 0.000 0.490 11 Q N 0.187 119.747 119.800 -0.400 0.000 2.325 11 Q HA 0.608 4.947 4.340 -0.000 0.000 0.270 11 Q C -2.055 173.614 176.000 -0.552 0.000 1.020 11 Q CA -0.685 54.924 55.803 -0.324 0.000 0.785 11 Q CB 1.142 29.753 28.738 -0.211 0.000 1.259 11 Q HN 0.359 nan 8.270 nan 0.000 0.452 12 F N 2.560 122.373 119.950 -0.228 0.000 2.520 12 F HA 0.516 5.042 4.527 -0.001 0.000 0.322 12 F C -0.457 175.257 175.800 -0.144 0.000 1.103 12 F CA -0.645 57.293 58.000 -0.103 0.000 0.926 12 F CB 0.974 39.951 39.000 -0.038 0.000 1.154 12 F HN 0.431 nan 8.300 nan 0.000 0.453 13 F N 1.705 121.933 119.950 0.463 0.000 2.403 13 F HA 0.355 4.881 4.527 -0.001 0.000 0.326 13 F C 1.554 177.405 175.800 0.083 0.000 1.099 13 F CA -0.627 57.475 58.000 0.169 0.000 1.036 13 F CB 0.262 39.313 39.000 0.086 0.000 1.336 13 F HN 0.379 nan 8.300 nan 0.000 0.497 14 I N 1.430 122.111 120.570 0.186 0.000 2.248 14 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 14 I C 2.442 178.606 176.117 0.078 0.000 1.107 14 I CA 1.605 62.953 61.300 0.081 0.000 1.373 14 I CB -0.671 37.359 38.000 0.049 0.000 1.055 14 I HN 0.648 nan 8.210 nan 0.000 0.418 15 E N -0.587 119.622 120.200 0.015 0.000 2.204 15 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 15 E C 1.801 178.427 176.600 0.044 0.000 0.989 15 E CA 1.496 57.873 56.400 -0.037 0.000 0.824 15 E CB -0.896 28.716 29.700 -0.147 0.000 0.756 15 E HN 0.605 nan 8.360 nan 0.000 0.477 16 H N 0.881 120.120 119.070 0.282 0.000 2.372 16 H HA 0.160 4.716 4.556 -0.000 0.000 0.301 16 H C 2.447 178.072 175.328 0.495 0.000 1.065 16 H CA 1.036 57.346 56.048 0.437 0.000 1.364 16 H CB -0.022 29.948 29.762 0.347 0.000 1.406 16 H HN 0.169 nan 8.280 nan 0.000 0.521 17 I N 0.852 121.660 120.570 0.396 0.000 2.286 17 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 17 I C 2.312 178.559 176.117 0.216 0.000 1.115 17 I CA 0.870 62.324 61.300 0.258 0.000 1.392 17 I CB -0.238 37.770 38.000 0.014 0.000 1.065 17 I HN 0.102 nan 8.210 nan 0.000 0.418 18 L N 0.053 121.376 121.223 0.167 0.000 2.191 18 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 18 L C 2.318 179.246 176.870 0.095 0.000 1.103 18 L CA 1.279 56.185 54.840 0.110 0.000 0.769 18 L CB -0.384 41.724 42.059 0.082 0.000 0.908 18 L HN 0.352 nan 8.230 nan 0.000 0.438 19 Q N -0.938 118.952 119.800 0.151 0.000 2.424 19 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 19 Q C 1.619 177.568 176.000 -0.086 0.000 0.933 19 Q CA 0.476 56.309 55.803 0.051 0.000 0.929 19 Q CB 0.572 29.377 28.738 0.110 0.000 1.037 19 Q HN 0.460 nan 8.270 nan 0.000 0.511 20 I N -0.304 120.250 120.570 -0.026 0.000 3.194 20 I HA 0.080 4.250 4.170 -0.000 0.000 0.271 20 I C 0.879 176.846 176.117 -0.249 0.000 1.150 20 I CA 0.498 61.644 61.300 -0.257 0.000 1.440 20 I CB -0.198 37.678 38.000 -0.205 0.000 1.276 20 I HN 0.089 nan 8.210 nan 0.000 0.457 21 L N 3.469 124.680 121.223 -0.020 0.000 2.350 21 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 21 L C -1.090 175.817 176.870 0.061 0.000 1.099 21 L CA -1.087 53.782 54.840 0.049 0.000 0.808 21 L CB 0.915 43.043 42.059 0.115 0.000 1.149 21 L HN -0.040 nan 8.230 nan 0.000 0.442 22 P HA -0.040 nan 4.420 nan 0.000 0.230 22 P C 0.090 177.396 177.300 0.009 0.000 1.168 22 P CA 0.436 63.527 63.100 -0.014 0.000 0.793 22 P CB 0.162 31.801 31.700 -0.101 0.000 0.851 23 H N 0.778 119.836 119.070 -0.020 0.000 2.972 23 H HA 0.220 4.776 4.556 -0.001 0.000 0.343 23 H C 1.121 176.450 175.328 0.002 0.000 1.054 23 H CA 0.783 56.824 56.048 -0.012 0.000 1.412 23 H CB 0.220 29.972 29.762 -0.016 0.000 1.385 23 H HN -0.030 nan 8.280 nan 0.000 0.600 24 R N 0.880 121.449 120.500 0.116 0.000 2.885 24 R HA 0.204 4.544 4.340 -0.000 0.000 0.260 24 R C -0.892 175.477 176.300 0.114 0.000 1.107 24 R CA -1.289 54.875 56.100 0.106 0.000 0.978 24 R CB 0.786 31.134 30.300 0.079 0.000 1.227 24 R HN 0.649 nan 8.270 nan 0.000 0.473 25 Y N 3.815 124.126 120.300 0.019 0.000 2.712 25 Y HA 0.079 4.629 4.550 -0.000 0.000 0.333 25 Y C -1.148 174.752 175.900 -0.000 0.000 1.225 25 Y CA -0.534 57.572 58.100 0.010 0.000 1.499 25 Y CB 0.583 39.046 38.460 0.005 0.000 1.288 25 Y HN 0.288 nan 8.280 nan 0.000 0.575 26 P HA 0.158 nan 4.420 nan 0.000 0.231 26 P C -0.507 176.575 177.300 -0.363 0.000 1.833 26 P CA 0.150 62.690 63.100 -0.932 0.000 1.023 26 P CB 0.323 31.354 31.700 -1.116 0.000 1.643 27 M N -0.247 119.259 119.600 -0.156 0.000 2.414 27 M HA 0.201 4.681 4.480 -0.000 0.000 0.357 27 M C -0.083 176.239 176.300 0.037 0.000 1.059 27 M CA -0.566 54.705 55.300 -0.048 0.000 0.959 27 M CB 0.533 33.130 32.600 -0.004 0.000 1.522 27 M HN 0.011 nan 8.290 nan 0.000 0.551 28 L N 2.158 123.399 121.223 0.030 0.000 2.259 28 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 28 L C -0.161 176.706 176.870 -0.006 0.000 1.051 28 L CA 0.362 55.215 54.840 0.021 0.000 0.824 28 L CB 0.156 42.252 42.059 0.062 0.000 1.206 28 L HN 0.233 nan 8.230 nan 0.000 0.429 29 L N 6.169 127.364 121.223 -0.048 0.000 3.094 29 L HA 0.404 4.743 4.340 -0.000 0.000 0.254 29 L C -0.684 176.207 176.870 0.036 0.000 1.298 29 L CA -0.273 54.581 54.840 0.022 0.000 1.050 29 L CB 0.268 42.371 42.059 0.074 0.000 1.420 29 L HN 0.313 nan 8.230 nan 0.000 0.548 30 V N -0.786 119.109 119.914 -0.032 0.000 2.488 30 V HA 0.229 4.349 4.120 -0.000 0.000 0.293 30 V C -0.128 175.893 176.094 -0.121 0.000 1.027 30 V CA -0.447 61.825 62.300 -0.047 0.000 0.862 30 V CB 2.080 33.808 31.823 -0.158 0.000 1.008 30 V HN 0.143 nan 8.190 nan 0.000 0.428 31 D N 2.867 123.149 120.400 -0.196 0.000 2.277 31 D HA 0.138 4.777 4.640 -0.000 0.000 0.209 31 D C 0.861 176.942 176.300 -0.365 0.000 0.970 31 D CA 0.643 54.490 54.000 -0.255 0.000 0.874 31 D CB 0.904 41.540 40.800 -0.273 0.000 0.982 31 D HN 0.446 nan 8.370 nan 0.000 0.504 32 R N 0.127 120.288 120.500 -0.565 0.000 2.634 32 R HA 0.288 4.628 4.340 -0.000 0.000 0.263 32 R C -1.837 174.211 176.300 -0.421 0.000 1.060 32 R CA -0.544 55.234 56.100 -0.537 0.000 0.898 32 R CB 1.595 31.483 30.300 -0.688 0.000 1.253 32 R HN -0.226 nan 8.270 nan 0.000 0.461 33 I N 3.781 124.171 120.570 -0.300 0.000 2.330 33 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 33 I C 1.450 177.512 176.117 -0.090 0.000 1.001 33 I CA -0.310 60.887 61.300 -0.171 0.000 1.193 33 I CB 1.307 39.229 38.000 -0.130 0.000 1.345 33 I HN 0.885 nan 8.210 nan 0.000 0.461 34 T N 1.761 116.300 114.554 -0.025 0.000 3.040 34 T HA 0.257 4.607 4.350 -0.000 0.000 0.252 34 T C 0.556 175.256 174.700 -0.001 0.000 1.064 34 T CA 0.226 62.317 62.100 -0.015 0.000 1.110 34 T CB 0.474 69.357 68.868 0.025 0.000 0.921 34 T HN 0.569 nan 8.240 nan 0.000 0.480 35 E N 0.031 120.244 120.200 0.022 0.000 2.331 35 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 35 E C -2.198 174.463 176.600 0.101 0.000 0.895 35 E CA -0.897 55.532 56.400 0.049 0.000 0.753 35 E CB 2.700 32.417 29.700 0.028 0.000 1.216 35 E HN 0.127 nan 8.360 nan 0.000 0.434 36 L N 2.132 123.438 121.223 0.139 0.000 2.596 36 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 36 L C -1.729 175.232 176.870 0.151 0.000 0.962 36 L CA 0.032 54.984 54.840 0.187 0.000 0.891 36 L CB 1.699 43.966 42.059 0.346 0.000 1.248 36 L HN 0.486 nan 8.230 nan 0.000 0.410 37 Q N 4.266 124.140 119.800 0.122 0.000 2.425 37 Q HA 0.687 5.027 4.340 -0.000 0.000 0.254 37 Q C -0.005 176.058 176.000 0.105 0.000 1.032 37 Q CA -0.712 55.152 55.803 0.102 0.000 0.798 37 Q CB 1.845 30.634 28.738 0.085 0.000 1.210 37 Q HN 0.848 nan 8.270 nan 0.000 0.491 38 A N 3.106 125.986 122.820 0.100 0.000 2.591 38 A HA -0.122 4.198 4.320 -0.000 0.000 0.244 38 A C 0.445 178.093 177.584 0.107 0.000 1.031 38 A CA 0.836 52.927 52.037 0.090 0.000 0.767 38 A CB -0.397 18.643 19.000 0.067 0.000 0.942 38 A HN 1.084 nan 8.150 nan 0.000 0.514 39 N N 0.341 119.134 118.700 0.156 0.000 2.900 39 N HA -0.269 4.471 4.740 -0.000 0.000 0.240 39 N C 0.799 176.406 175.510 0.162 0.000 0.953 39 N CA 2.094 55.269 53.050 0.208 0.000 0.950 39 N CB -0.874 37.700 38.487 0.144 0.000 1.102 39 N HN 0.858 nan 8.380 nan 0.000 0.593 40 Q N -0.619 119.262 119.800 0.135 0.000 2.652 40 Q HA 0.251 4.591 4.340 -0.000 0.000 0.211 40 Q C -0.022 176.049 176.000 0.117 0.000 0.858 40 Q CA 0.578 56.448 55.803 0.112 0.000 0.895 40 Q CB 0.650 29.439 28.738 0.086 0.000 1.194 40 Q HN 0.430 nan 8.270 nan 0.000 0.645 41 K N -0.476 119.991 120.400 0.112 0.000 2.579 41 K HA 0.607 4.927 4.320 -0.000 0.000 0.284 41 K C -1.696 174.966 176.600 0.103 0.000 0.990 41 K CA -0.745 55.608 56.287 0.110 0.000 0.880 41 K CB 1.768 34.330 32.500 0.104 0.000 1.488 41 K HN 0.110 nan 8.250 nan 0.000 0.425 42 I N 1.367 121.991 120.570 0.091 0.000 2.722 42 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 42 I C -1.775 174.348 176.117 0.011 0.000 1.161 42 I CA -1.079 60.263 61.300 0.071 0.000 1.032 42 I CB 2.304 40.357 38.000 0.088 0.000 1.244 42 I HN 0.510 nan 8.210 nan 0.000 0.421 43 V N 6.969 126.862 119.914 -0.034 0.000 2.444 43 V HA 0.927 5.047 4.120 -0.000 0.000 0.294 43 V C -0.089 175.964 176.094 -0.069 0.000 1.022 43 V CA -0.190 62.012 62.300 -0.163 0.000 0.850 43 V CB 1.047 32.730 31.823 -0.235 0.000 0.992 43 V HN 0.881 nan 8.190 nan 0.000 0.426 44 A N 4.545 127.354 122.820 -0.018 0.000 2.567 44 A HA 1.069 5.389 4.320 -0.000 0.000 0.289 44 A C -1.581 176.102 177.584 0.165 0.000 1.177 44 A CA -0.600 51.466 52.037 0.049 0.000 0.694 44 A CB 2.213 21.202 19.000 -0.017 0.000 1.292 44 A HN 1.515 nan 8.150 nan 0.000 0.425 45 Y N -1.414 118.862 120.300 -0.040 0.000 2.689 45 Y HA 0.805 5.354 4.550 -0.001 0.000 0.333 45 Y C -1.071 174.776 175.900 -0.088 0.000 1.208 45 Y CA -1.002 57.000 58.100 -0.163 0.000 1.055 45 Y CB 1.355 39.700 38.460 -0.191 0.000 1.304 45 Y HN 0.745 nan 8.280 nan 0.000 0.455 46 K N 2.416 122.786 120.400 -0.049 0.000 2.507 46 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 46 K C -1.575 175.021 176.600 -0.007 0.000 0.943 46 K CA -0.749 55.503 56.287 -0.059 0.000 0.794 46 K CB 1.296 33.793 32.500 -0.006 0.000 1.188 46 K HN 0.870 nan 8.250 nan 0.000 0.428 47 N N 3.402 122.127 118.700 0.042 0.000 2.530 47 N HA 0.217 4.957 4.740 -0.000 0.000 0.273 47 N C -0.463 175.021 175.510 -0.043 0.000 1.173 47 N CA -0.065 53.012 53.050 0.045 0.000 0.967 47 N CB 0.615 39.158 38.487 0.094 0.000 1.109 47 N HN 0.444 nan 8.380 nan 0.000 0.453 48 I N 1.071 121.608 120.570 -0.055 0.000 2.355 48 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 48 I C 0.747 176.910 176.117 0.077 0.000 0.999 48 I CA -0.333 60.946 61.300 -0.035 0.000 1.163 48 I CB 0.670 38.610 38.000 -0.100 0.000 1.316 48 I HN 0.279 nan 8.210 nan 0.000 0.454 49 T N 4.448 119.108 114.554 0.176 0.000 2.906 49 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 49 T C 0.586 175.411 174.700 0.209 0.000 1.061 49 T CA -0.403 61.790 62.100 0.155 0.000 1.000 49 T CB 1.071 70.022 68.868 0.138 0.000 1.103 49 T HN 0.358 nan 8.240 nan 0.000 0.486 50 F N 3.510 123.437 119.950 -0.040 0.000 2.269 50 F HA 0.148 4.675 4.527 -0.001 0.000 0.301 50 F C 1.762 177.657 175.800 0.158 0.000 1.082 50 F CA 1.233 59.172 58.000 -0.101 0.000 1.360 50 F CB -0.040 38.879 39.000 -0.134 0.000 1.041 50 F HN 0.675 nan 8.300 nan 0.000 0.512 51 N N 1.251 120.058 118.700 0.178 0.000 2.581 51 N HA -0.055 4.685 4.740 -0.000 0.000 0.230 51 N C -0.825 174.752 175.510 0.113 0.000 1.310 51 N CA 0.066 53.189 53.050 0.123 0.000 0.886 51 N CB -0.295 38.278 38.487 0.144 0.000 1.205 51 N HN 0.461 nan 8.380 nan 0.000 0.488 52 E N -0.180 120.101 120.200 0.134 0.000 2.187 52 E HA 0.013 4.363 4.350 -0.000 0.000 0.268 52 E C -0.126 176.474 176.600 0.000 0.000 0.896 52 E CA -0.601 55.870 56.400 0.119 0.000 0.766 52 E CB 1.772 31.561 29.700 0.149 0.000 1.142 52 E HN 0.128 nan 8.360 nan 0.000 0.408 53 D N 2.096 122.493 120.400 -0.005 0.000 2.158 53 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 53 D C 1.777 177.993 176.300 -0.140 0.000 0.995 53 D CA 1.719 55.691 54.000 -0.047 0.000 0.846 53 D CB 0.197 40.998 40.800 0.002 0.000 0.941 53 D HN 0.350 nan 8.370 nan 0.000 0.456 54 V N -1.722 118.037 119.914 -0.259 0.000 2.568 54 V HA -0.201 3.918 4.120 -0.000 0.000 0.253 54 V C 2.159 178.039 176.094 -0.357 0.000 1.072 54 V CA 1.419 63.496 62.300 -0.372 0.000 1.084 54 V CB -1.428 30.052 31.823 -0.571 0.000 0.676 54 V HN 0.132 nan 8.190 nan 0.000 0.469 55 F N 0.913 120.763 119.950 -0.167 0.000 2.604 55 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 55 F C 2.419 178.126 175.800 -0.154 0.000 1.131 55 F CA 0.902 58.794 58.000 -0.179 0.000 1.457 55 F CB -0.457 38.339 39.000 -0.339 0.000 1.095 55 F HN 0.189 nan 8.300 nan 0.000 0.574 56 N N 0.212 118.907 118.700 -0.008 0.000 2.223 56 N HA -0.090 4.649 4.740 -0.000 0.000 0.185 56 N C 1.973 177.509 175.510 0.044 0.000 1.016 56 N CA 1.449 54.511 53.050 0.020 0.000 0.863 56 N CB -0.335 38.150 38.487 -0.002 0.000 0.983 56 N HN 0.326 nan 8.380 nan 0.000 0.429 57 G N -2.108 106.693 108.800 0.003 0.000 3.377 57 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.257 57 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.257 57 G C -0.058 174.809 174.900 -0.055 0.000 1.038 57 G CA -0.077 45.026 45.100 0.006 0.000 0.809 57 G HN 0.278 nan 8.290 nan 0.000 0.526 58 H N -0.234 118.685 119.070 -0.251 0.000 2.538 58 H HA 0.446 5.002 4.556 -0.001 0.000 0.239 58 H C -1.568 173.544 175.328 -0.360 0.000 1.401 58 H CA -0.440 55.178 56.048 -0.716 0.000 1.499 58 H CB -0.012 29.309 29.762 -0.736 0.000 1.624 58 H HN 0.027 nan 8.280 nan 0.000 0.524 59 F N 1.554 121.562 119.950 0.097 0.000 2.603 59 F HA 0.411 4.938 4.527 -0.001 0.000 0.317 59 F C -2.040 173.809 175.800 0.082 0.000 1.066 59 F CA -2.536 55.464 58.000 -0.000 0.000 0.941 59 F CB 1.290 40.226 39.000 -0.106 0.000 1.291 59 F HN 0.253 nan 8.300 nan 0.000 0.472 60 P HA 0.044 nan 4.420 nan 0.000 0.261 60 P C -0.182 177.222 177.300 0.174 0.000 1.183 60 P CA 0.829 64.044 63.100 0.192 0.000 0.761 60 P CB 0.199 31.984 31.700 0.140 0.000 0.785 61 N N 0.232 119.034 118.700 0.170 0.000 2.863 61 N HA -0.217 4.522 4.740 -0.000 0.000 0.245 61 N C 0.031 175.610 175.510 0.116 0.000 1.001 61 N CA 1.258 54.377 53.050 0.115 0.000 0.901 61 N CB -0.860 37.669 38.487 0.069 0.000 1.124 61 N HN 0.384 nan 8.380 nan 0.000 0.582 62 K N 0.091 120.600 120.400 0.182 0.000 2.984 62 K HA 0.326 4.646 4.320 -0.000 0.000 0.211 62 K C -2.956 173.809 176.600 0.275 0.000 1.174 62 K CA -1.400 54.998 56.287 0.186 0.000 0.978 62 K CB 0.989 33.584 32.500 0.157 0.000 1.212 62 K HN -0.172 nan 8.250 nan 0.000 0.589 63 P HA 0.194 nan 4.420 nan 0.000 0.269 63 P C -0.694 176.794 177.300 0.314 0.000 1.263 63 P CA 0.179 63.424 63.100 0.243 0.000 0.813 63 P CB 0.255 31.912 31.700 -0.071 0.000 0.868 64 I N 4.212 125.104 120.570 0.536 0.000 2.468 64 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 64 I C 0.034 176.495 176.117 0.573 0.000 1.039 64 I CA -1.113 60.489 61.300 0.505 0.000 1.074 64 I CB 1.231 39.469 38.000 0.396 0.000 1.228 64 I HN 0.159 nan 8.210 nan 0.000 0.436 65 F N 8.980 129.168 119.950 0.396 0.000 2.602 65 F HA 0.186 4.712 4.527 -0.000 0.000 0.385 65 F C -1.884 173.842 175.800 -0.123 0.000 1.063 65 F CA -1.515 56.528 58.000 0.072 0.000 1.233 65 F CB 0.301 39.374 39.000 0.123 0.000 1.067 65 F HN 0.251 nan 8.300 nan 0.000 0.564 66 P HA 0.035 nan 4.420 nan 0.000 0.262 66 P C 0.624 177.596 177.300 -0.546 0.000 1.182 66 P CA 0.585 63.148 63.100 -0.894 0.000 0.761 66 P CB 0.727 31.765 31.700 -1.102 0.000 0.795 67 G N 2.682 111.202 108.800 -0.468 0.000 2.422 67 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 67 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 67 G C 1.317 176.120 174.900 -0.162 0.000 1.146 67 G CA 1.002 45.748 45.100 -0.590 0.000 0.769 67 G HN 0.496 nan 8.290 nan 0.000 0.547 68 V N -0.977 118.818 119.914 -0.197 0.000 2.626 68 V HA 0.049 4.168 4.120 -0.000 0.000 0.252 68 V C 2.555 178.588 176.094 -0.101 0.000 1.067 68 V CA 1.281 63.539 62.300 -0.069 0.000 1.081 68 V CB -0.450 31.302 31.823 -0.118 0.000 0.686 68 V HN 0.328 nan 8.190 nan 0.000 0.468 69 L N -0.657 120.420 121.223 -0.243 0.000 2.313 69 L HA 0.103 4.443 4.340 -0.000 0.000 0.214 69 L C 2.547 179.477 176.870 0.099 0.000 1.119 69 L CA 1.062 55.773 54.840 -0.214 0.000 0.809 69 L CB -0.365 41.328 42.059 -0.610 0.000 0.933 69 L HN 0.272 nan 8.230 nan 0.000 0.449 70 I N -0.666 120.037 120.570 0.221 0.000 2.252 70 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 70 I C 2.443 178.727 176.117 0.279 0.000 1.102 70 I CA 0.978 62.538 61.300 0.432 0.000 1.385 70 I CB -0.219 38.059 38.000 0.463 0.000 1.064 70 I HN 0.001 nan 8.210 nan 0.000 0.414 71 V N 0.849 120.874 119.914 0.184 0.000 2.343 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 71 V C 2.520 178.555 176.094 -0.098 0.000 1.051 71 V CA 2.135 64.467 62.300 0.052 0.000 1.036 71 V CB -0.653 31.204 31.823 0.058 0.000 0.654 71 V HN 0.440 nan 8.190 nan 0.000 0.451 72 E N 1.190 121.331 120.200 -0.097 0.000 2.110 72 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 72 E C 2.185 178.627 176.600 -0.264 0.000 0.988 72 E CA 1.730 58.018 56.400 -0.186 0.000 0.804 72 E CB -0.784 28.842 29.700 -0.124 0.000 0.745 72 E HN 0.465 nan 8.360 nan 0.000 0.458 73 G N 0.125 108.797 108.800 -0.214 0.000 2.408 73 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 73 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 73 G C 1.617 175.905 174.900 -1.020 0.000 1.150 73 G CA 0.961 45.744 45.100 -0.528 0.000 0.776 73 G HN 0.264 nan 8.290 nan 0.000 0.542 74 M N 0.745 119.953 119.600 -0.653 0.000 2.175 74 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 74 M C 3.021 179.117 176.300 -0.340 0.000 1.063 74 M CA 1.256 56.293 55.300 -0.439 0.000 1.119 74 M CB -0.153 32.393 32.600 -0.091 0.000 1.377 74 M HN 0.313 nan 8.290 nan 0.000 0.415 75 A N -0.038 122.533 122.820 -0.414 0.000 1.898 75 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 75 A C 1.982 179.384 177.584 -0.303 0.000 1.181 75 A CA 1.510 53.180 52.037 -0.611 0.000 0.620 75 A CB -0.643 17.647 19.000 -1.182 0.000 0.819 75 A HN 0.520 nan 8.150 nan 0.000 0.442 76 Q N -0.349 119.246 119.800 -0.341 0.000 2.084 76 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 76 Q C 2.465 178.375 176.000 -0.150 0.000 0.978 76 Q CA 1.730 57.375 55.803 -0.263 0.000 0.844 76 Q CB -0.158 28.324 28.738 -0.427 0.000 0.898 76 Q HN 0.658 nan 8.270 nan 0.000 0.426 77 S N 0.092 115.646 115.700 -0.243 0.000 2.368 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 77 S C 1.896 176.504 174.600 0.013 0.000 1.030 77 S CA 1.141 59.259 58.200 -0.138 0.000 0.999 77 S CB -0.599 62.484 63.200 -0.195 0.000 0.844 77 S HN 0.645 nan 8.310 nan 0.000 0.459 78 G N 1.229 110.051 108.800 0.037 0.000 2.418 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G C 1.454 176.401 174.900 0.078 0.000 1.158 78 G CA 0.955 46.122 45.100 0.112 0.000 0.771 78 G HN 0.561 nan 8.290 nan 0.000 0.545 79 G N 0.379 109.273 108.800 0.156 0.000 2.446 79 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 79 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 79 G C 1.640 176.549 174.900 0.015 0.000 1.168 79 G CA 0.900 46.040 45.100 0.066 0.000 0.771 79 G HN 0.364 nan 8.290 nan 0.000 0.551 80 F N 0.667 120.568 119.950 -0.082 0.000 2.134 80 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 80 F C 2.319 178.062 175.800 -0.096 0.000 1.097 80 F CA 1.366 59.313 58.000 -0.088 0.000 1.264 80 F CB -0.117 38.805 39.000 -0.131 0.000 1.001 80 F HN 0.137 nan 8.300 nan 0.000 0.479 81 L N 0.754 122.040 121.223 0.105 0.000 1.994 81 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 81 L C 2.493 179.194 176.870 -0.282 0.000 1.071 81 L CA 2.193 57.028 54.840 -0.009 0.000 0.745 81 L CB -1.538 40.543 42.059 0.037 0.000 0.892 81 L HN 0.132 nan 8.230 nan 0.000 0.431 82 A N -0.740 121.758 122.820 -0.536 0.000 1.859 82 A HA -0.308 4.011 4.320 -0.000 0.000 0.217 82 A C 2.334 179.410 177.584 -0.847 0.000 1.198 82 A CA 2.175 53.416 52.037 -1.327 0.000 0.629 82 A CB -1.440 16.595 19.000 -1.607 0.000 0.830 82 A HN 0.569 nan 8.150 nan 0.000 0.446 83 F N 1.855 121.474 119.950 -0.553 0.000 2.069 83 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 83 F C 2.818 178.478 175.800 -0.233 0.000 1.113 83 F CA 2.760 60.591 58.000 -0.281 0.000 1.214 83 F CB -0.634 38.225 39.000 -0.235 0.000 0.978 83 F HN 0.367 nan 8.300 nan 0.000 0.474 84 T N -2.875 111.527 114.554 -0.253 0.000 2.833 84 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 84 T C 2.127 176.695 174.700 -0.220 0.000 1.054 84 T CA 1.417 63.366 62.100 -0.251 0.000 1.135 84 T CB -0.859 67.820 68.868 -0.315 0.000 0.869 84 T HN 0.254 nan 8.240 nan 0.000 0.466 85 S N 1.300 116.856 115.700 -0.241 0.000 2.382 85 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 85 S C 1.866 176.330 174.600 -0.226 0.000 1.027 85 S CA 0.699 58.818 58.200 -0.135 0.000 0.991 85 S CB -0.365 62.830 63.200 -0.009 0.000 0.823 85 S HN 0.237 nan 8.310 nan 0.000 0.469 86 L N -0.539 120.401 121.223 -0.472 0.000 2.068 86 L HA 0.114 4.454 4.340 -0.000 0.000 0.204 86 L C 1.457 177.730 176.870 -0.994 0.000 1.076 86 L CA 1.466 55.786 54.840 -0.867 0.000 0.753 86 L CB -1.053 40.086 42.059 -1.533 0.000 0.910 86 L HN 0.520 nan 8.230 nan 0.000 0.439 87 W N -0.973 120.028 121.300 -0.499 0.000 2.534 87 W HA 0.451 5.110 4.660 -0.001 0.000 0.339 87 W C 1.081 177.442 176.519 -0.263 0.000 0.961 87 W CA 0.494 57.592 57.345 -0.410 0.000 1.545 87 W CB -0.229 28.877 29.460 -0.590 0.000 1.104 87 W HN 0.221 nan 8.180 nan 0.000 0.538 88 G N 2.110 110.872 108.800 -0.064 0.000 2.645 88 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.239 88 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.239 88 G C -0.824 174.180 174.900 0.173 0.000 1.331 88 G CA -0.289 44.855 45.100 0.074 0.000 0.890 88 G HN 0.090 nan 8.290 nan 0.000 0.572 89 F N 2.813 122.845 119.950 0.137 0.000 2.619 89 F HA 0.493 5.019 4.527 -0.000 0.000 0.350 89 F C 0.315 176.226 175.800 0.185 0.000 1.259 89 F CA -0.409 57.699 58.000 0.180 0.000 1.204 89 F CB 0.234 39.411 39.000 0.294 0.000 1.556 89 F HN 0.324 nan 8.300 nan 0.000 0.650 90 D N 7.377 127.719 120.400 -0.097 0.000 2.432 90 D HA 0.258 4.897 4.640 -0.000 0.000 0.265 90 D C -2.046 174.135 176.300 -0.197 0.000 1.160 90 D CA -1.935 52.003 54.000 -0.104 0.000 0.911 90 D CB 1.726 42.556 40.800 0.051 0.000 1.052 90 D HN 0.193 nan 8.370 nan 0.000 0.508 91 P HA -0.139 nan 4.420 nan 0.000 0.216 91 P C 1.189 178.365 177.300 -0.207 0.000 1.150 91 P CA 0.885 63.780 63.100 -0.341 0.000 0.837 91 P CB 0.570 32.091 31.700 -0.299 0.000 0.786 92 E N -0.243 119.867 120.200 -0.150 0.000 2.047 92 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 92 E C 1.898 178.413 176.600 -0.140 0.000 0.987 92 E CA 1.036 57.364 56.400 -0.119 0.000 0.799 92 E CB -0.489 29.159 29.700 -0.086 0.000 0.752 92 E HN 0.137 nan 8.360 nan 0.000 0.449 93 I N 0.918 121.403 120.570 -0.141 0.000 2.493 93 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 93 I C 2.499 178.514 176.117 -0.171 0.000 1.160 93 I CA 0.673 61.842 61.300 -0.217 0.000 1.445 93 I CB -0.264 37.508 38.000 -0.381 0.000 1.086 93 I HN 0.194 nan 8.210 nan 0.000 0.433 94 A N 1.211 123.938 122.820 -0.155 0.000 1.940 94 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 94 A C 2.222 179.592 177.584 -0.357 0.000 1.176 94 A CA 1.595 53.310 52.037 -0.536 0.000 0.631 94 A CB -0.447 18.102 19.000 -0.752 0.000 0.814 94 A HN 0.358 nan 8.150 nan 0.000 0.446 95 K N -0.405 119.849 120.400 -0.243 0.000 2.442 95 K HA -0.075 4.245 4.320 -0.000 0.000 0.198 95 K C 1.408 177.913 176.600 -0.158 0.000 1.044 95 K CA 1.441 57.621 56.287 -0.179 0.000 0.948 95 K CB -0.235 32.184 32.500 -0.135 0.000 0.762 95 K HN 0.720 nan 8.250 nan 0.000 0.472 96 T N -1.810 112.637 114.554 -0.178 0.000 3.092 96 T HA 0.177 4.527 4.350 -0.000 0.000 0.258 96 T C 0.280 174.882 174.700 -0.163 0.000 1.031 96 T CA -0.487 61.518 62.100 -0.158 0.000 0.925 96 T CB 0.294 69.062 68.868 -0.167 0.000 1.036 96 T HN -0.196 nan 8.240 nan 0.000 0.544 97 K N 1.886 122.181 120.400 -0.174 0.000 2.350 97 K HA 0.683 5.002 4.320 -0.000 0.000 0.241 97 K C -0.573 175.936 176.600 -0.150 0.000 0.994 97 K CA -1.009 55.192 56.287 -0.143 0.000 0.839 97 K CB 2.473 34.932 32.500 -0.069 0.000 1.244 97 K HN 0.327 nan 8.250 nan 0.000 0.443 98 I N -2.081 118.385 120.570 -0.174 0.000 2.913 98 I HA 0.427 4.597 4.170 -0.000 0.000 0.302 98 I C -1.263 174.692 176.117 -0.270 0.000 1.246 98 I CA -0.922 60.255 61.300 -0.205 0.000 1.010 98 I CB 1.865 39.726 38.000 -0.231 0.000 1.259 98 I HN 0.178 nan 8.210 nan 0.000 0.434 99 V N 6.126 125.934 119.914 -0.178 0.000 2.284 99 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 99 V C -0.898 175.129 176.094 -0.112 0.000 1.023 99 V CA -0.406 61.772 62.300 -0.204 0.000 0.808 99 V CB 0.509 32.240 31.823 -0.153 0.000 1.035 99 V HN 0.548 nan 8.190 nan 0.000 0.445 100 Y N 3.724 123.969 120.300 -0.091 0.000 2.402 100 Y HA 0.443 4.993 4.550 -0.001 0.000 0.333 100 Y C 0.083 175.905 175.900 -0.131 0.000 1.076 100 Y CA -1.345 56.734 58.100 -0.035 0.000 1.299 100 Y CB 0.179 38.635 38.460 -0.007 0.000 1.197 100 Y HN 0.465 nan 8.280 nan 0.000 0.517 101 F N 3.759 123.825 119.950 0.192 0.000 2.404 101 F HA 0.218 4.745 4.527 -0.000 0.000 0.358 101 F C 1.113 176.977 175.800 0.107 0.000 1.120 101 F CA -0.121 57.954 58.000 0.125 0.000 1.144 101 F CB 1.029 40.082 39.000 0.087 0.000 1.133 101 F HN 0.561 nan 8.300 nan 0.000 0.495 102 M N 0.989 120.703 119.600 0.190 0.000 2.325 102 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 102 M C 0.578 176.962 176.300 0.139 0.000 1.094 102 M CA 0.801 56.184 55.300 0.138 0.000 1.161 102 M CB 0.036 32.696 32.600 0.099 0.000 1.358 102 M HN 0.610 nan 8.290 nan 0.000 0.446 103 T N -1.465 113.191 114.554 0.170 0.000 2.864 103 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 103 T C -0.803 173.989 174.700 0.154 0.000 1.166 103 T CA -0.888 61.293 62.100 0.135 0.000 1.007 103 T CB 2.274 71.201 68.868 0.099 0.000 1.219 103 T HN 0.080 nan 8.240 nan 0.000 0.506 104 I N 0.879 121.509 120.570 0.100 0.000 2.569 104 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 104 I C -1.044 175.103 176.117 0.050 0.000 1.088 104 I CA -0.673 60.670 61.300 0.073 0.000 1.047 104 I CB 2.246 40.273 38.000 0.046 0.000 1.237 104 I HN 0.726 nan 8.210 nan 0.000 0.421 105 D N 4.895 125.318 120.400 0.038 0.000 2.596 105 D HA 0.268 4.908 4.640 -0.000 0.000 0.262 105 D C -0.783 175.517 176.300 0.000 0.000 1.210 105 D CA -0.477 53.537 54.000 0.023 0.000 0.873 105 D CB 2.209 43.029 40.800 0.033 0.000 1.408 105 D HN 0.336 nan 8.370 nan 0.000 0.441 106 K N 0.004 120.399 120.400 -0.007 0.000 3.177 106 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 106 K C -0.529 176.029 176.600 -0.069 0.000 0.937 106 K CA 0.326 56.597 56.287 -0.026 0.000 0.702 106 K CB -2.166 30.326 32.500 -0.012 0.000 1.365 106 K HN 0.208 nan 8.250 nan 0.000 0.466 107 V N 0.729 120.581 119.914 -0.103 0.000 2.546 107 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 107 V C 0.700 176.607 176.094 -0.312 0.000 1.050 107 V CA -0.118 62.039 62.300 -0.238 0.000 0.981 107 V CB 1.357 33.027 31.823 -0.255 0.000 0.990 107 V HN 0.210 nan 8.190 nan 0.000 0.474 108 K N 4.332 124.468 120.400 -0.440 0.000 2.513 108 K HA 0.555 4.874 4.320 -0.000 0.000 0.251 108 K C -1.665 174.670 176.600 -0.441 0.000 0.939 108 K CA -0.390 55.702 56.287 -0.325 0.000 0.793 108 K CB 2.241 34.664 32.500 -0.128 0.000 1.241 108 K HN 0.460 nan 8.250 nan 0.000 0.431 109 F N 2.393 122.373 119.950 0.051 0.000 2.388 109 F HA 0.405 4.932 4.527 -0.001 0.000 0.358 109 F C 1.333 177.165 175.800 0.054 0.000 1.122 109 F CA -0.645 57.391 58.000 0.061 0.000 1.056 109 F CB 1.412 40.455 39.000 0.071 0.000 1.155 109 F HN 0.378 nan 8.300 nan 0.000 0.461 110 R N 2.445 123.061 120.500 0.194 0.000 2.195 110 R HA 0.410 4.749 4.340 -0.000 0.000 0.197 110 R C -0.188 176.186 176.300 0.123 0.000 0.990 110 R CA 0.472 56.648 56.100 0.126 0.000 1.048 110 R CB 0.678 31.023 30.300 0.074 0.000 0.997 110 R HN 0.468 nan 8.270 nan 0.000 0.502 111 I N 2.536 123.191 120.570 0.143 0.000 2.569 111 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 111 I C -2.436 173.765 176.117 0.140 0.000 1.088 111 I CA -2.702 58.668 61.300 0.117 0.000 1.047 111 I CB 2.765 40.816 38.000 0.085 0.000 1.237 111 I HN -0.154 nan 8.210 nan 0.000 0.421 112 P HA 0.137 nan 4.420 nan 0.000 0.272 112 P C -0.810 176.577 177.300 0.146 0.000 1.223 112 P CA -0.128 63.056 63.100 0.139 0.000 0.784 112 P CB 1.304 33.081 31.700 0.128 0.000 0.923 113 V N 2.433 122.461 119.914 0.189 0.000 2.483 113 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 113 V C 0.770 177.004 176.094 0.234 0.000 1.035 113 V CA -0.113 62.299 62.300 0.187 0.000 0.896 113 V CB 1.463 33.419 31.823 0.221 0.000 0.986 113 V HN 0.909 nan 8.190 nan 0.000 0.447 114 T N 2.833 117.478 114.554 0.152 0.000 2.865 114 T HA 0.635 4.985 4.350 -0.000 0.000 0.294 114 T C -3.171 171.551 174.700 0.036 0.000 1.119 114 T CA -2.521 59.653 62.100 0.122 0.000 1.007 114 T CB 2.114 71.020 68.868 0.064 0.000 1.225 114 T HN 0.332 nan 8.240 nan 0.000 0.515 115 P HA 0.316 nan 4.420 nan 0.000 0.264 115 P C 1.102 178.385 177.300 -0.028 0.000 1.183 115 P CA 1.651 64.696 63.100 -0.092 0.000 0.763 115 P CB 0.161 31.756 31.700 -0.175 0.000 0.807 116 G N 1.785 110.581 108.800 -0.006 0.000 2.238 116 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 116 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 116 G C -0.107 174.783 174.900 -0.016 0.000 0.996 116 G CA -0.370 44.725 45.100 -0.009 0.000 0.632 116 G HN 0.500 nan 8.290 nan 0.000 0.503 117 D N 0.207 120.595 120.400 -0.020 0.000 2.313 117 D HA 0.507 5.146 4.640 -0.000 0.000 0.247 117 D C 0.612 176.876 176.300 -0.060 0.000 1.094 117 D CA -0.192 53.786 54.000 -0.037 0.000 0.925 117 D CB 1.009 41.791 40.800 -0.030 0.000 1.188 117 D HN 0.365 nan 8.370 nan 0.000 0.430 118 R N 2.169 122.621 120.500 -0.080 0.000 2.278 118 R HA 0.261 4.601 4.340 -0.000 0.000 0.322 118 R C -0.956 175.265 176.300 -0.130 0.000 1.058 118 R CA -0.786 55.252 56.100 -0.103 0.000 0.991 118 R CB 0.026 30.217 30.300 -0.182 0.000 1.140 118 R HN 0.205 nan 8.270 nan 0.000 0.518 119 L N 3.906 125.031 121.223 -0.164 0.000 2.407 119 L HA 0.196 4.536 4.340 -0.000 0.000 0.282 119 L C -0.285 176.344 176.870 -0.402 0.000 1.110 119 L CA 0.568 55.243 54.840 -0.275 0.000 0.863 119 L CB 0.796 42.633 42.059 -0.371 0.000 1.207 119 L HN 0.581 nan 8.230 nan 0.000 0.454 120 E N 4.335 124.378 120.200 -0.262 0.000 2.146 120 E HA 0.200 4.550 4.350 -0.000 0.000 0.282 120 E C -1.408 175.114 176.600 -0.130 0.000 0.989 120 E CA -0.613 55.681 56.400 -0.177 0.000 0.799 120 E CB 0.589 30.286 29.700 -0.005 0.000 1.088 120 E HN 0.553 nan 8.360 nan 0.000 0.397 121 Y N 3.015 123.347 120.300 0.052 0.000 2.327 121 Y HA 0.227 4.776 4.550 -0.000 0.000 0.336 121 Y C 0.218 176.091 175.900 -0.045 0.000 1.035 121 Y CA -0.642 57.486 58.100 0.048 0.000 1.165 121 Y CB 0.959 39.422 38.460 0.003 0.000 1.181 121 Y HN 0.408 nan 8.280 nan 0.000 0.494 122 H N 5.520 124.698 119.070 0.180 0.000 2.762 122 H HA 0.434 4.990 4.556 -0.001 0.000 0.310 122 H C -1.153 174.241 175.328 0.110 0.000 1.004 122 H CA -0.526 55.593 56.048 0.118 0.000 1.267 122 H CB 1.318 31.126 29.762 0.077 0.000 1.437 122 H HN 0.567 nan 8.280 nan 0.000 0.498 123 L N 3.033 124.357 121.223 0.168 0.000 2.370 123 L HA 0.353 4.693 4.340 -0.000 0.000 0.266 123 L C -0.156 176.791 176.870 0.129 0.000 1.002 123 L CA -0.623 54.300 54.840 0.139 0.000 0.818 123 L CB 2.542 44.668 42.059 0.111 0.000 1.325 123 L HN 0.652 nan 8.230 nan 0.000 0.418 124 E N 1.166 121.442 120.200 0.127 0.000 2.340 124 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 124 E C -1.533 175.149 176.600 0.136 0.000 0.891 124 E CA -0.975 55.500 56.400 0.124 0.000 0.757 124 E CB 2.176 31.941 29.700 0.107 0.000 1.231 124 E HN 0.181 nan 8.360 nan 0.000 0.439 125 V N 4.010 124.016 119.914 0.152 0.000 2.479 125 V HA -0.008 4.111 4.120 -0.000 0.000 0.281 125 V C 1.131 177.293 176.094 0.113 0.000 1.031 125 V CA 0.207 62.612 62.300 0.175 0.000 1.038 125 V CB 0.324 32.271 31.823 0.206 0.000 0.981 125 V HN 0.746 nan 8.190 nan 0.000 0.478 126 L N 3.556 124.842 121.223 0.106 0.000 2.298 126 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 126 L C 0.981 177.876 176.870 0.041 0.000 1.084 126 L CA 0.732 55.614 54.840 0.069 0.000 0.816 126 L CB 0.134 42.236 42.059 0.072 0.000 0.967 126 L HN 0.628 nan 8.230 nan 0.000 0.460 127 K N -0.474 119.948 120.400 0.037 0.000 2.583 127 K HA 0.190 4.510 4.320 -0.000 0.000 0.260 127 K C -1.605 174.966 176.600 -0.048 0.000 0.931 127 K CA -0.559 55.721 56.287 -0.011 0.000 0.849 127 K CB 1.456 33.952 32.500 -0.008 0.000 1.347 127 K HN -0.022 nan 8.250 nan 0.000 0.425 128 H N 4.214 123.102 119.070 -0.303 0.000 2.970 128 H HA 0.337 4.893 4.556 -0.000 0.000 0.315 128 H C -1.351 173.712 175.328 -0.442 0.000 0.992 128 H CA -0.876 54.819 56.048 -0.589 0.000 1.363 128 H CB 0.941 30.093 29.762 -1.017 0.000 1.532 128 H HN 0.268 nan 8.280 nan 0.000 0.514 129 K N 4.260 124.504 120.400 -0.260 0.000 2.572 129 K HA 0.284 4.604 4.320 -0.000 0.000 0.244 129 K C 0.689 177.176 176.600 -0.189 0.000 0.965 129 K CA 0.264 56.387 56.287 -0.274 0.000 0.943 129 K CB 1.457 33.868 32.500 -0.148 0.000 1.154 129 K HN 1.054 nan 8.250 nan 0.000 0.447 130 G N 3.247 111.884 108.800 -0.272 0.000 2.561 130 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.289 130 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.289 130 G C 0.740 175.678 174.900 0.064 0.000 1.169 130 G CA 0.112 45.154 45.100 -0.098 0.000 0.980 130 G HN 0.460 nan 8.290 nan 0.000 0.550 131 M N 0.616 120.273 119.600 0.094 0.000 2.618 131 M HA 0.300 4.779 4.480 -0.000 0.000 0.240 131 M C 0.873 177.305 176.300 0.220 0.000 1.123 131 M CA 0.627 56.035 55.300 0.179 0.000 1.060 131 M CB -0.511 32.163 32.600 0.124 0.000 1.535 131 M HN 0.310 nan 8.290 nan 0.000 0.507 132 I N -0.153 120.496 120.570 0.132 0.000 2.315 132 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 132 I C -0.960 175.201 176.117 0.074 0.000 1.006 132 I CA -0.613 60.761 61.300 0.123 0.000 1.265 132 I CB 0.224 38.258 38.000 0.057 0.000 1.387 132 I HN 0.168 nan 8.210 nan 0.000 0.475 133 W N 5.001 126.279 121.300 -0.036 0.000 2.632 133 W HA 0.542 5.202 4.660 -0.000 0.000 0.328 133 W C 0.139 176.647 176.519 -0.019 0.000 1.044 133 W CA -0.557 56.752 57.345 -0.060 0.000 1.225 133 W CB 1.195 30.557 29.460 -0.164 0.000 1.396 133 W HN 0.404 nan 8.180 nan 0.000 0.499 134 Q N 3.258 123.182 119.800 0.207 0.000 2.327 134 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 134 Q C -1.192 174.917 176.000 0.182 0.000 1.022 134 Q CA -0.620 55.282 55.803 0.165 0.000 0.773 134 Q CB 1.557 30.355 28.738 0.100 0.000 1.251 134 Q HN 0.489 nan 8.270 nan 0.000 0.457 135 V N 0.426 120.458 119.914 0.197 0.000 2.960 135 V HA 1.073 5.192 4.120 -0.000 0.000 0.315 135 V C -0.230 175.948 176.094 0.140 0.000 1.087 135 V CA -0.214 62.194 62.300 0.179 0.000 0.982 135 V CB 1.723 33.667 31.823 0.203 0.000 1.039 135 V HN 0.778 nan 8.190 nan 0.000 0.437 136 G N -0.339 108.531 108.800 0.116 0.000 2.698 136 G HA2 0.919 4.879 3.960 -0.000 0.000 0.293 136 G HA3 0.919 4.879 3.960 -0.000 0.000 0.293 136 G C -0.459 174.496 174.900 0.092 0.000 1.437 136 G CA 0.023 45.177 45.100 0.090 0.000 0.852 136 G HN 1.783 nan 8.290 nan 0.000 0.499 137 G N -1.101 107.747 108.800 0.080 0.000 2.399 137 G HA2 0.782 4.742 3.960 -0.000 0.000 0.256 137 G HA3 0.782 4.742 3.960 -0.000 0.000 0.256 137 G C -0.448 174.504 174.900 0.086 0.000 1.236 137 G CA 1.053 46.211 45.100 0.097 0.000 0.914 137 G HN 1.839 nan 8.290 nan 0.000 0.482 138 T N -2.510 112.118 114.554 0.124 0.000 2.865 138 T HA 0.884 5.233 4.350 -0.000 0.000 0.294 138 T C -0.481 174.327 174.700 0.180 0.000 1.119 138 T CA 0.178 62.339 62.100 0.102 0.000 1.007 138 T CB 1.705 70.591 68.868 0.032 0.000 1.225 138 T HN 2.166 nan 8.240 nan 0.000 0.515 139 A N 0.842 123.750 122.820 0.146 0.000 2.342 139 A HA 0.787 5.106 4.320 -0.000 0.000 0.323 139 A C -0.653 176.982 177.584 0.084 0.000 1.125 139 A CA -0.785 51.346 52.037 0.157 0.000 0.785 139 A CB 1.259 20.369 19.000 0.183 0.000 1.221 139 A HN 0.818 nan 8.150 nan 0.000 0.463 140 Q N 0.383 120.219 119.800 0.060 0.000 2.389 140 Q HA 0.631 4.970 4.340 -0.000 0.000 0.277 140 Q C -1.532 174.462 176.000 -0.010 0.000 1.082 140 Q CA -0.869 54.944 55.803 0.017 0.000 0.810 140 Q CB 2.990 31.716 28.738 -0.020 0.000 1.374 140 Q HN 0.480 nan 8.270 nan 0.000 0.422 141 V N 1.862 121.768 119.914 -0.014 0.000 2.407 141 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 141 V C -0.434 175.643 176.094 -0.028 0.000 1.018 141 V CA -0.475 61.808 62.300 -0.029 0.000 0.842 141 V CB 1.448 33.263 31.823 -0.014 0.000 0.996 141 V HN 0.949 nan 8.190 nan 0.000 0.426 142 D N 4.376 124.750 120.400 -0.042 0.000 2.697 142 D HA -0.165 4.474 4.640 -0.000 0.000 0.235 142 D C 1.306 177.588 176.300 -0.030 0.000 1.167 142 D CA 2.123 56.100 54.000 -0.038 0.000 0.656 142 D CB -0.980 39.800 40.800 -0.032 0.000 1.025 142 D HN 1.440 nan 8.370 nan 0.000 0.419 143 G N -0.363 108.418 108.800 -0.031 0.000 2.304 143 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.252 143 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.252 143 G C 0.454 175.328 174.900 -0.043 0.000 1.014 143 G CA 0.610 45.688 45.100 -0.038 0.000 0.619 143 G HN 0.615 nan 8.290 nan 0.000 0.525 144 K N 0.649 121.032 120.400 -0.028 0.000 2.174 144 K HA 0.558 4.877 4.320 -0.000 0.000 0.275 144 K C 0.319 176.908 176.600 -0.018 0.000 1.015 144 K CA -0.666 55.609 56.287 -0.020 0.000 0.933 144 K CB 2.378 34.875 32.500 -0.004 0.000 1.025 144 K HN 0.034 nan 8.250 nan 0.000 0.463 145 V N 3.721 123.624 119.914 -0.018 0.000 2.479 145 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 145 V C 0.981 177.090 176.094 0.026 0.000 1.031 145 V CA 0.166 62.461 62.300 -0.008 0.000 1.038 145 V CB 1.126 32.940 31.823 -0.015 0.000 0.981 145 V HN 0.660 nan 8.190 nan 0.000 0.478 146 V N 4.035 123.979 119.914 0.050 0.000 3.523 146 V HA 0.516 4.636 4.120 -0.000 0.000 0.255 146 V C 0.664 176.840 176.094 0.137 0.000 1.226 146 V CA 1.139 63.496 62.300 0.095 0.000 1.092 146 V CB 0.447 32.331 31.823 0.102 0.000 0.817 146 V HN 0.963 nan 8.190 nan 0.000 0.458 147 A N 0.507 123.383 122.820 0.094 0.000 2.586 147 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 147 A C -1.355 176.218 177.584 -0.019 0.000 1.062 147 A CA -0.563 51.492 52.037 0.031 0.000 0.666 147 A CB 1.407 20.485 19.000 0.130 0.000 1.281 147 A HN 0.280 nan 8.150 nan 0.000 0.421 148 E N 0.002 120.135 120.200 -0.112 0.000 2.390 148 E HA 0.824 5.173 4.350 -0.000 0.000 0.277 148 E C -0.703 175.830 176.600 -0.112 0.000 0.939 148 E CA -0.713 55.648 56.400 -0.066 0.000 0.769 148 E CB 2.204 31.876 29.700 -0.048 0.000 1.251 148 E HN 2.068 nan 8.360 nan 0.000 0.450 149 A N 1.575 124.366 122.820 -0.048 0.000 2.597 149 A HA 0.500 4.820 4.320 -0.000 0.000 0.292 149 A C -1.632 175.956 177.584 0.006 0.000 1.057 149 A CA -0.887 51.122 52.037 -0.046 0.000 0.674 149 A CB 1.626 20.589 19.000 -0.060 0.000 1.278 149 A HN 0.626 nan 8.150 nan 0.000 0.416 150 E N -0.069 120.142 120.200 0.019 0.000 2.256 150 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 150 E C -1.684 174.965 176.600 0.082 0.000 0.892 150 E CA -0.696 55.737 56.400 0.055 0.000 0.775 150 E CB 2.259 31.989 29.700 0.050 0.000 1.207 150 E HN 0.441 nan 8.360 nan 0.000 0.420 151 L N 1.451 122.756 121.223 0.137 0.000 2.466 151 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 151 L C -0.698 176.334 176.870 0.270 0.000 0.973 151 L CA -0.656 54.318 54.840 0.224 0.000 0.826 151 L CB 1.918 44.138 42.059 0.268 0.000 1.372 151 L HN 0.343 nan 8.230 nan 0.000 0.409 152 K N 1.273 121.837 120.400 0.275 0.000 2.378 152 K HA 0.961 5.281 4.320 -0.000 0.000 0.252 152 K C -1.540 175.105 176.600 0.075 0.000 0.931 152 K CA -0.453 55.937 56.287 0.171 0.000 0.794 152 K CB 2.219 34.793 32.500 0.122 0.000 1.181 152 K HN 0.816 nan 8.250 nan 0.000 0.425 153 A N 3.761 126.526 122.820 -0.092 0.000 2.527 153 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 153 A C -1.534 175.995 177.584 -0.092 0.000 1.117 153 A CA -0.942 50.884 52.037 -0.353 0.000 0.723 153 A CB 1.748 20.101 19.000 -1.078 0.000 1.313 153 A HN 0.804 nan 8.150 nan 0.000 0.411 154 M N 2.007 121.560 119.600 -0.079 0.000 2.393 154 M HA 0.579 5.059 4.480 -0.000 0.000 0.316 154 M C -1.709 174.554 176.300 -0.063 0.000 1.087 154 M CA -0.742 54.573 55.300 0.024 0.000 0.937 154 M CB 1.005 33.661 32.600 0.092 0.000 1.668 154 M HN 0.554 nan 8.290 nan 0.000 0.438 155 I N 3.585 124.168 120.570 0.022 0.000 2.440 155 I HA 0.773 4.943 4.170 -0.000 0.000 0.294 155 I C 0.117 176.206 176.117 -0.047 0.000 0.995 155 I CA -0.265 61.026 61.300 -0.015 0.000 1.306 155 I CB 0.926 39.007 38.000 0.134 0.000 1.407 155 I HN 0.890 nan 8.210 nan 0.000 0.501 156 A N 5.384 128.119 122.820 -0.142 0.000 2.599 156 A HA 0.539 4.859 4.320 -0.000 0.000 0.290 156 A C -0.769 176.739 177.584 -0.127 0.000 1.101 156 A CA -0.691 51.265 52.037 -0.135 0.000 0.674 156 A CB 1.299 20.150 19.000 -0.249 0.000 1.277 156 A HN 0.555 nan 8.150 nan 0.000 0.419 157 E N 1.071 121.228 120.200 -0.072 0.000 2.338 157 E HA 0.181 4.530 4.350 -0.000 0.000 0.272 157 E C 0.306 176.861 176.600 -0.075 0.000 1.029 157 E CA -0.124 56.236 56.400 -0.067 0.000 0.872 157 E CB 1.095 30.776 29.700 -0.033 0.000 1.015 157 E HN 0.583 nan 8.360 nan 0.000 0.417 158 R N 0.000 120.450 120.500 -0.083 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 158 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535