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 3d04_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 0.000 175.877 176.000 -0.205 0.000 1.003 9 Q CA 0.000 55.635 55.803 -0.280 0.000 1.022 9 Q CB 0.000 28.229 28.738 -0.849 0.000 1.108 10 S N -1.037 114.479 115.700 -0.306 0.000 2.613 10 S HA 0.101 4.573 4.470 0.003 0.000 0.235 10 S C 0.276 174.753 174.600 -0.205 0.000 1.073 10 S CA -0.013 58.112 58.200 -0.124 0.000 0.899 10 S CB 0.522 63.682 63.200 -0.066 0.000 0.818 10 S HN 0.483 nan 8.310 nan 0.000 0.484 11 Q N 0.013 119.540 119.800 -0.455 0.000 2.322 11 Q HA 0.659 5.000 4.340 0.003 0.000 0.265 11 Q C -2.028 173.500 176.000 -0.786 0.000 0.985 11 Q CA -0.731 54.794 55.803 -0.463 0.000 0.849 11 Q CB 1.028 29.555 28.738 -0.352 0.000 1.274 11 Q HN 0.360 nan 8.270 nan 0.000 0.449 12 F N 2.917 122.631 119.950 -0.393 0.000 2.540 12 F HA 0.523 5.051 4.527 0.002 0.000 0.317 12 F C -0.722 174.892 175.800 -0.310 0.000 1.104 12 F CA -0.646 57.199 58.000 -0.258 0.000 0.913 12 F CB 1.159 40.084 39.000 -0.125 0.000 1.170 12 F HN 0.461 nan 8.300 nan 0.000 0.450 13 F N 1.826 122.066 119.950 0.483 0.000 2.461 13 F HA 0.378 4.907 4.527 0.002 0.000 0.337 13 F C 1.445 177.290 175.800 0.076 0.000 1.079 13 F CA -0.667 57.434 58.000 0.169 0.000 1.032 13 F CB 0.393 39.442 39.000 0.082 0.000 1.327 13 F HN 0.385 nan 8.300 nan 0.000 0.491 14 I N 1.123 121.805 120.570 0.187 0.000 2.264 14 I HA -0.231 3.940 4.170 0.003 0.000 0.248 14 I C 2.142 178.297 176.117 0.063 0.000 1.111 14 I CA 1.603 62.948 61.300 0.076 0.000 1.382 14 I CB -0.518 37.508 38.000 0.044 0.000 1.060 14 I HN 0.507 nan 8.210 nan 0.000 0.418 15 E N -0.205 119.992 120.200 -0.005 0.000 2.085 15 E HA -0.285 4.067 4.350 0.003 0.000 0.194 15 E C 2.150 178.764 176.600 0.024 0.000 0.994 15 E CA 2.184 58.541 56.400 -0.071 0.000 0.801 15 E CB -0.790 28.771 29.700 -0.232 0.000 0.743 15 E HN 0.713 nan 8.360 nan 0.000 0.453 16 H N 0.448 119.688 119.070 0.284 0.000 2.395 16 H HA 0.073 4.631 4.556 0.003 0.000 0.299 16 H C 2.313 177.931 175.328 0.484 0.000 1.070 16 H CA 0.941 57.259 56.048 0.450 0.000 1.356 16 H CB -0.124 29.851 29.762 0.355 0.000 1.401 16 H HN 0.052 nan 8.280 nan 0.000 0.524 17 I N 0.566 121.358 120.570 0.370 0.000 2.226 17 I HA -0.246 3.926 4.170 0.003 0.000 0.245 17 I C 1.826 178.060 176.117 0.195 0.000 1.100 17 I CA 1.093 62.527 61.300 0.223 0.000 1.374 17 I CB -0.213 37.782 38.000 -0.009 0.000 1.057 17 I HN 0.217 nan 8.210 nan 0.000 0.413 18 L N 0.018 121.331 121.223 0.151 0.000 2.191 18 L HA -0.226 4.116 4.340 0.003 0.000 0.212 18 L C 2.391 179.315 176.870 0.091 0.000 1.103 18 L CA 1.337 56.239 54.840 0.103 0.000 0.769 18 L CB -0.437 41.668 42.059 0.077 0.000 0.908 18 L HN 0.338 nan 8.230 nan 0.000 0.438 19 Q N -0.921 118.965 119.800 0.144 0.000 2.432 19 Q HA -0.014 4.327 4.340 0.003 0.000 0.205 19 Q C 1.659 177.614 176.000 -0.075 0.000 0.945 19 Q CA 0.548 56.386 55.803 0.058 0.000 0.924 19 Q CB 0.521 29.340 28.738 0.134 0.000 1.016 19 Q HN 0.466 nan 8.270 nan 0.000 0.503 20 I N -0.367 120.194 120.570 -0.017 0.000 3.194 20 I HA 0.073 4.245 4.170 0.003 0.000 0.271 20 I C 0.810 176.792 176.117 -0.223 0.000 1.150 20 I CA 0.496 61.652 61.300 -0.240 0.000 1.440 20 I CB -0.216 37.662 38.000 -0.203 0.000 1.276 20 I HN 0.073 nan 8.210 nan 0.000 0.457 21 L N 3.643 124.868 121.223 0.002 0.000 2.326 21 L HA 0.200 4.542 4.340 0.003 0.000 0.278 21 L C -1.217 175.693 176.870 0.067 0.000 1.092 21 L CA -1.135 53.749 54.840 0.073 0.000 0.810 21 L CB 0.764 42.911 42.059 0.147 0.000 1.153 21 L HN -0.033 nan 8.230 nan 0.000 0.439 22 P HA -0.036 nan 4.420 nan 0.000 0.240 22 P C 0.083 177.367 177.300 -0.028 0.000 1.190 22 P CA 0.336 63.418 63.100 -0.030 0.000 0.781 22 P CB 0.094 31.733 31.700 -0.102 0.000 0.931 23 H N 0.774 119.834 119.070 -0.017 0.000 3.001 23 H HA 0.223 4.780 4.556 0.002 0.000 0.334 23 H C 1.068 176.396 175.328 -0.000 0.000 1.034 23 H CA 0.856 56.896 56.048 -0.013 0.000 1.420 23 H CB 0.293 30.044 29.762 -0.018 0.000 1.405 23 H HN -0.070 nan 8.280 nan 0.000 0.593 24 R N 1.216 121.778 120.500 0.103 0.000 2.885 24 R HA 0.190 4.531 4.340 0.003 0.000 0.260 24 R C -0.944 175.417 176.300 0.103 0.000 1.107 24 R CA -1.310 54.848 56.100 0.096 0.000 0.978 24 R CB 0.741 31.082 30.300 0.069 0.000 1.227 24 R HN 0.636 nan 8.270 nan 0.000 0.473 25 Y N 3.586 123.896 120.300 0.017 0.000 2.712 25 Y HA 0.042 4.594 4.550 0.003 0.000 0.333 25 Y C -1.066 174.832 175.900 -0.002 0.000 1.225 25 Y CA -0.365 57.739 58.100 0.008 0.000 1.499 25 Y CB 0.562 39.024 38.460 0.003 0.000 1.288 25 Y HN 0.294 nan 8.280 nan 0.000 0.575 26 P HA 0.163 nan 4.420 nan 0.000 0.241 26 P C -0.429 176.654 177.300 -0.362 0.000 1.783 26 P CA 0.172 62.711 63.100 -0.934 0.000 1.052 26 P CB 0.352 31.394 31.700 -1.098 0.000 1.594 27 M N -0.476 119.030 119.600 -0.156 0.000 2.340 27 M HA 0.203 4.684 4.480 0.003 0.000 0.345 27 M C -0.043 176.283 176.300 0.043 0.000 1.008 27 M CA -0.583 54.691 55.300 -0.044 0.000 0.987 27 M CB 0.440 33.041 32.600 0.001 0.000 1.598 27 M HN 0.008 nan 8.290 nan 0.000 0.569 28 L N 2.082 123.327 121.223 0.037 0.000 2.268 28 L HA 0.332 4.673 4.340 0.003 0.000 0.289 28 L C -0.079 176.792 176.870 0.000 0.000 1.064 28 L CA 0.474 55.331 54.840 0.029 0.000 0.824 28 L CB 0.092 42.193 42.059 0.070 0.000 1.202 28 L HN 0.236 nan 8.230 nan 0.000 0.433 29 L N 6.143 127.340 121.223 -0.043 0.000 3.141 29 L HA 0.396 4.738 4.340 0.003 0.000 0.267 29 L C -0.782 176.118 176.870 0.050 0.000 1.281 29 L CA -0.253 54.604 54.840 0.028 0.000 1.037 29 L CB 0.395 42.492 42.059 0.062 0.000 1.407 29 L HN 0.309 nan 8.230 nan 0.000 0.566 30 V N -1.117 118.785 119.914 -0.019 0.000 2.569 30 V HA 0.270 4.392 4.120 0.003 0.000 0.301 30 V C -0.213 175.816 176.094 -0.109 0.000 1.044 30 V CA -0.477 61.807 62.300 -0.027 0.000 0.874 30 V CB 2.227 33.970 31.823 -0.133 0.000 1.002 30 V HN 0.077 nan 8.190 nan 0.000 0.424 31 D N 2.618 122.902 120.400 -0.193 0.000 2.338 31 D HA 0.174 4.816 4.640 0.003 0.000 0.208 31 D C 0.813 176.922 176.300 -0.318 0.000 0.997 31 D CA 0.640 54.498 54.000 -0.237 0.000 0.880 31 D CB 0.873 41.517 40.800 -0.261 0.000 0.980 31 D HN 0.462 nan 8.370 nan 0.000 0.509 32 R N 0.092 120.289 120.500 -0.506 0.000 2.634 32 R HA 0.297 4.638 4.340 0.003 0.000 0.263 32 R C -1.844 174.218 176.300 -0.397 0.000 1.060 32 R CA -0.533 55.285 56.100 -0.471 0.000 0.898 32 R CB 1.572 31.531 30.300 -0.569 0.000 1.253 32 R HN -0.224 nan 8.270 nan 0.000 0.461 33 I N 3.543 123.939 120.570 -0.291 0.000 2.362 33 I HA 0.199 4.371 4.170 0.003 0.000 0.289 33 I C 1.382 177.433 176.117 -0.109 0.000 0.994 33 I CA -0.399 60.798 61.300 -0.171 0.000 1.158 33 I CB 1.330 39.248 38.000 -0.136 0.000 1.315 33 I HN 0.887 nan 8.210 nan 0.000 0.451 34 T N 1.603 116.135 114.554 -0.037 0.000 3.040 34 T HA 0.273 4.625 4.350 0.003 0.000 0.252 34 T C 0.518 175.208 174.700 -0.017 0.000 1.064 34 T CA 0.180 62.263 62.100 -0.029 0.000 1.110 34 T CB 0.436 69.322 68.868 0.029 0.000 0.921 34 T HN 0.578 nan 8.240 nan 0.000 0.480 35 E N 0.128 120.336 120.200 0.012 0.000 2.308 35 E HA 0.662 5.014 4.350 0.003 0.000 0.275 35 E C -2.154 174.503 176.600 0.095 0.000 0.890 35 E CA -0.878 55.546 56.400 0.040 0.000 0.754 35 E CB 2.734 32.449 29.700 0.026 0.000 1.207 35 E HN 0.112 nan 8.360 nan 0.000 0.426 36 L N 2.116 123.419 121.223 0.133 0.000 2.528 36 L HA 0.285 4.627 4.340 0.003 0.000 0.267 36 L C -1.743 175.216 176.870 0.149 0.000 0.961 36 L CA 0.019 54.971 54.840 0.187 0.000 0.866 36 L CB 1.768 44.039 42.059 0.353 0.000 1.248 36 L HN 0.498 nan 8.230 nan 0.000 0.404 37 Q N 4.157 124.031 119.800 0.122 0.000 2.363 37 Q HA 0.718 5.059 4.340 0.003 0.000 0.265 37 Q C -0.128 175.934 176.000 0.104 0.000 1.032 37 Q CA -0.727 55.137 55.803 0.102 0.000 0.746 37 Q CB 1.961 30.749 28.738 0.083 0.000 1.237 37 Q HN 0.838 nan 8.270 nan 0.000 0.475 38 A N 3.013 125.892 122.820 0.098 0.000 2.598 38 A HA -0.083 4.239 4.320 0.003 0.000 0.239 38 A C 0.367 178.016 177.584 0.109 0.000 1.032 38 A CA 0.892 52.983 52.037 0.089 0.000 0.760 38 A CB -0.379 18.660 19.000 0.066 0.000 0.946 38 A HN 1.097 nan 8.150 nan 0.000 0.512 39 N N 0.227 119.024 118.700 0.161 0.000 2.936 39 N HA -0.265 4.476 4.740 0.003 0.000 0.236 39 N C 0.795 176.406 175.510 0.168 0.000 0.930 39 N CA 2.043 55.221 53.050 0.212 0.000 0.966 39 N CB -0.891 37.683 38.487 0.144 0.000 1.090 39 N HN 0.846 nan 8.380 nan 0.000 0.592 40 Q N -0.478 119.406 119.800 0.140 0.000 2.579 40 Q HA 0.268 4.610 4.340 0.003 0.000 0.198 40 Q C -0.157 175.915 176.000 0.121 0.000 0.769 40 Q CA 0.459 56.330 55.803 0.114 0.000 0.861 40 Q CB 0.629 29.420 28.738 0.087 0.000 1.227 40 Q HN 0.399 nan 8.270 nan 0.000 0.615 41 K N -0.314 120.154 120.400 0.114 0.000 2.575 41 K HA 0.624 4.945 4.320 0.003 0.000 0.279 41 K C -1.673 174.990 176.600 0.105 0.000 0.969 41 K CA -0.716 55.636 56.287 0.110 0.000 0.868 41 K CB 1.985 34.547 32.500 0.103 0.000 1.457 41 K HN 0.129 nan 8.250 nan 0.000 0.426 42 I N 1.795 122.422 120.570 0.094 0.000 2.533 42 I HA 0.410 4.581 4.170 0.003 0.000 0.290 42 I C -1.644 174.483 176.117 0.017 0.000 1.056 42 I CA -1.116 60.230 61.300 0.077 0.000 1.057 42 I CB 2.145 40.203 38.000 0.095 0.000 1.240 42 I HN 0.516 nan 8.210 nan 0.000 0.423 43 V N 7.290 127.186 119.914 -0.030 0.000 2.384 43 V HA 0.886 5.007 4.120 0.003 0.000 0.287 43 V C 0.077 176.132 176.094 -0.065 0.000 1.020 43 V CA -0.238 61.966 62.300 -0.159 0.000 0.850 43 V CB 0.933 32.616 31.823 -0.233 0.000 0.987 43 V HN 0.844 nan 8.190 nan 0.000 0.436 44 A N 4.677 127.485 122.820 -0.019 0.000 2.564 44 A HA 1.066 5.388 4.320 0.003 0.000 0.288 44 A C -1.467 176.204 177.584 0.145 0.000 1.164 44 A CA -0.645 51.422 52.037 0.050 0.000 0.712 44 A CB 2.240 21.260 19.000 0.032 0.000 1.303 44 A HN 1.396 nan 8.150 nan 0.000 0.418 45 Y N -1.213 119.062 120.300 -0.041 0.000 2.609 45 Y HA 0.777 5.329 4.550 0.002 0.000 0.336 45 Y C -1.063 174.781 175.900 -0.092 0.000 1.129 45 Y CA -0.987 57.004 58.100 -0.181 0.000 1.040 45 Y CB 1.440 39.785 38.460 -0.192 0.000 1.310 45 Y HN 0.694 nan 8.280 nan 0.000 0.460 46 K N 2.716 123.069 120.400 -0.079 0.000 2.426 46 K HA 0.403 4.725 4.320 0.003 0.000 0.254 46 K C -1.360 175.241 176.600 0.002 0.000 0.936 46 K CA -0.801 55.455 56.287 -0.052 0.000 0.801 46 K CB 1.123 33.633 32.500 0.017 0.000 1.139 46 K HN 0.883 nan 8.250 nan 0.000 0.424 47 N N 3.338 122.072 118.700 0.057 0.000 2.518 47 N HA 0.153 4.895 4.740 0.003 0.000 0.266 47 N C -0.433 175.043 175.510 -0.057 0.000 1.196 47 N CA 0.044 53.123 53.050 0.048 0.000 0.947 47 N CB 0.507 39.054 38.487 0.100 0.000 1.098 47 N HN 0.425 nan 8.380 nan 0.000 0.450 48 I N 1.026 121.551 120.570 -0.075 0.000 2.362 48 I HA 0.272 4.444 4.170 0.003 0.000 0.289 48 I C 0.699 176.852 176.117 0.059 0.000 0.994 48 I CA -0.362 60.893 61.300 -0.075 0.000 1.158 48 I CB 0.743 38.643 38.000 -0.166 0.000 1.315 48 I HN 0.269 nan 8.210 nan 0.000 0.451 49 T N 4.376 119.031 114.554 0.168 0.000 2.906 49 T HA 0.365 4.716 4.350 0.003 0.000 0.295 49 T C 0.586 175.430 174.700 0.241 0.000 1.061 49 T CA -0.400 61.798 62.100 0.163 0.000 1.000 49 T CB 1.101 70.053 68.868 0.139 0.000 1.103 49 T HN 0.370 nan 8.240 nan 0.000 0.486 50 F N 3.637 123.579 119.950 -0.014 0.000 2.269 50 F HA 0.083 4.611 4.527 0.001 0.000 0.301 50 F C 1.781 177.697 175.800 0.194 0.000 1.082 50 F CA 1.390 59.358 58.000 -0.054 0.000 1.360 50 F CB -0.011 38.925 39.000 -0.107 0.000 1.041 50 F HN 0.666 nan 8.300 nan 0.000 0.512 51 N N 1.237 120.049 118.700 0.187 0.000 2.715 51 N HA -0.050 4.692 4.740 0.003 0.000 0.254 51 N C -0.874 174.704 175.510 0.114 0.000 1.306 51 N CA 0.097 53.221 53.050 0.123 0.000 0.956 51 N CB -0.302 38.272 38.487 0.145 0.000 1.296 51 N HN 0.478 nan 8.380 nan 0.000 0.512 52 E N -0.296 119.984 120.200 0.133 0.000 2.222 52 E HA 0.029 4.380 4.350 0.003 0.000 0.267 52 E C -0.153 176.439 176.600 -0.013 0.000 0.884 52 E CA -0.673 55.789 56.400 0.103 0.000 0.764 52 E CB 1.775 31.541 29.700 0.109 0.000 1.169 52 E HN 0.085 nan 8.360 nan 0.000 0.413 53 D N 1.886 122.276 120.400 -0.017 0.000 2.123 53 D HA -0.172 4.469 4.640 0.003 0.000 0.196 53 D C 1.774 177.985 176.300 -0.147 0.000 0.992 53 D CA 1.588 55.556 54.000 -0.054 0.000 0.833 53 D CB 0.162 40.958 40.800 -0.008 0.000 0.954 53 D HN 0.347 nan 8.370 nan 0.000 0.455 54 V N -0.839 118.914 119.914 -0.268 0.000 2.363 54 V HA -0.305 3.817 4.120 0.003 0.000 0.254 54 V C 2.306 178.197 176.094 -0.338 0.000 1.074 54 V CA 1.756 63.822 62.300 -0.391 0.000 1.069 54 V CB -1.494 29.946 31.823 -0.638 0.000 0.659 54 V HN 0.155 nan 8.190 nan 0.000 0.455 55 F N 0.909 120.774 119.950 -0.143 0.000 2.502 55 F HA -0.010 4.518 4.527 0.001 0.000 0.298 55 F C 2.484 178.198 175.800 -0.143 0.000 1.111 55 F CA 1.001 58.904 58.000 -0.162 0.000 1.445 55 F CB -0.545 38.271 39.000 -0.307 0.000 1.081 55 F HN 0.174 nan 8.300 nan 0.000 0.558 56 N N 0.343 119.044 118.700 0.000 0.000 2.205 56 N HA -0.129 4.613 4.740 0.003 0.000 0.186 56 N C 1.992 177.529 175.510 0.045 0.000 1.015 56 N CA 1.556 54.619 53.050 0.022 0.000 0.862 56 N CB -0.469 38.017 38.487 -0.002 0.000 0.986 56 N HN 0.368 nan 8.380 nan 0.000 0.429 57 G N -2.283 106.521 108.800 0.006 0.000 3.228 57 G HA2 -0.020 3.942 3.960 0.003 0.000 0.245 57 G HA3 -0.020 3.942 3.960 0.003 0.000 0.245 57 G C 0.059 174.919 174.900 -0.066 0.000 1.051 57 G CA -0.095 45.007 45.100 0.003 0.000 0.809 57 G HN 0.291 nan 8.290 nan 0.000 0.531 58 H N -0.192 118.721 119.070 -0.261 0.000 2.488 58 H HA 0.448 5.005 4.556 0.002 0.000 0.237 58 H C -1.425 173.700 175.328 -0.338 0.000 1.395 58 H CA -0.417 55.194 56.048 -0.727 0.000 1.491 58 H CB -0.008 29.331 29.762 -0.704 0.000 1.567 58 H HN 0.027 nan 8.280 nan 0.000 0.508 59 F N 1.550 121.548 119.950 0.080 0.000 2.598 59 F HA 0.414 4.943 4.527 0.003 0.000 0.327 59 F C -1.943 173.906 175.800 0.081 0.000 1.057 59 F CA -2.583 55.418 58.000 0.002 0.000 0.957 59 F CB 1.002 39.942 39.000 -0.099 0.000 1.278 59 F HN 0.277 nan 8.300 nan 0.000 0.484 60 P HA 0.014 nan 4.420 nan 0.000 0.262 60 P C -0.114 177.290 177.300 0.173 0.000 1.182 60 P CA 0.794 64.008 63.100 0.190 0.000 0.761 60 P CB 0.217 32.001 31.700 0.140 0.000 0.795 61 N N -0.098 118.701 118.700 0.165 0.000 2.857 61 N HA -0.234 4.507 4.740 0.003 0.000 0.242 61 N C 0.103 175.680 175.510 0.111 0.000 0.983 61 N CA 1.398 54.516 53.050 0.115 0.000 0.934 61 N CB -0.857 37.672 38.487 0.069 0.000 1.115 61 N HN 0.410 nan 8.380 nan 0.000 0.593 62 K N 0.430 120.932 120.400 0.170 0.000 2.895 62 K HA 0.267 4.589 4.320 0.003 0.000 0.191 62 K C -2.838 173.911 176.600 0.247 0.000 1.117 62 K CA -1.420 54.969 56.287 0.171 0.000 0.988 62 K CB 1.028 33.613 32.500 0.142 0.000 1.181 62 K HN -0.136 nan 8.250 nan 0.000 0.598 63 P HA 0.158 nan 4.420 nan 0.000 0.269 63 P C -0.655 176.795 177.300 0.251 0.000 1.252 63 P CA 0.106 63.324 63.100 0.197 0.000 0.780 63 P CB 0.423 32.047 31.700 -0.127 0.000 0.829 64 I N 4.592 125.456 120.570 0.489 0.000 2.468 64 I HA 0.231 4.402 4.170 0.003 0.000 0.285 64 I C 0.211 176.701 176.117 0.622 0.000 1.039 64 I CA -1.136 60.454 61.300 0.484 0.000 1.074 64 I CB 1.328 39.546 38.000 0.362 0.000 1.228 64 I HN 0.141 nan 8.210 nan 0.000 0.436 65 F N 9.152 129.375 119.950 0.455 0.000 2.590 65 F HA 0.183 4.710 4.527 0.002 0.000 0.389 65 F C -1.885 173.877 175.800 -0.063 0.000 1.049 65 F CA -1.566 56.517 58.000 0.139 0.000 1.199 65 F CB 0.253 39.356 39.000 0.172 0.000 1.058 65 F HN 0.247 nan 8.300 nan 0.000 0.556 66 P HA 0.064 nan 4.420 nan 0.000 0.264 66 P C 0.682 177.655 177.300 -0.544 0.000 1.193 66 P CA 0.454 63.049 63.100 -0.841 0.000 0.763 66 P CB 0.788 31.819 31.700 -1.115 0.000 0.810 67 G N 2.753 111.273 108.800 -0.468 0.000 2.469 67 G HA2 -0.269 3.692 3.960 0.003 0.000 0.219 67 G HA3 -0.269 3.692 3.960 0.003 0.000 0.219 67 G C 1.343 176.145 174.900 -0.164 0.000 1.150 67 G CA 1.170 45.907 45.100 -0.605 0.000 0.763 67 G HN 0.493 nan 8.290 nan 0.000 0.561 68 V N -0.940 118.850 119.914 -0.207 0.000 2.594 68 V HA -0.005 4.116 4.120 0.003 0.000 0.253 68 V C 2.588 178.603 176.094 -0.132 0.000 1.069 68 V CA 1.536 63.779 62.300 -0.095 0.000 1.082 68 V CB -0.470 31.269 31.823 -0.141 0.000 0.680 68 V HN 0.344 nan 8.190 nan 0.000 0.469 69 L N -0.731 120.329 121.223 -0.270 0.000 2.270 69 L HA 0.115 4.456 4.340 0.003 0.000 0.210 69 L C 2.561 179.446 176.870 0.026 0.000 1.104 69 L CA 0.947 55.629 54.840 -0.263 0.000 0.804 69 L CB -0.366 41.311 42.059 -0.637 0.000 0.937 69 L HN 0.262 nan 8.230 nan 0.000 0.450 70 I N -0.388 120.276 120.570 0.158 0.000 2.127 70 I HA -0.287 3.885 4.170 0.003 0.000 0.241 70 I C 2.494 178.747 176.117 0.226 0.000 1.075 70 I CA 1.295 62.824 61.300 0.382 0.000 1.334 70 I CB -0.432 37.831 38.000 0.439 0.000 1.040 70 I HN -0.004 nan 8.210 nan 0.000 0.405 71 V N 0.820 120.822 119.914 0.146 0.000 2.392 71 V HA -0.299 3.822 4.120 0.003 0.000 0.249 71 V C 2.533 178.542 176.094 -0.142 0.000 1.059 71 V CA 2.257 64.564 62.300 0.012 0.000 1.051 71 V CB -0.738 31.101 31.823 0.026 0.000 0.658 71 V HN 0.461 nan 8.190 nan 0.000 0.455 72 E N 1.148 121.263 120.200 -0.142 0.000 2.077 72 E HA -0.121 4.230 4.350 0.003 0.000 0.193 72 E C 2.219 178.628 176.600 -0.319 0.000 0.989 72 E CA 1.684 57.945 56.400 -0.232 0.000 0.800 72 E CB -0.833 28.767 29.700 -0.166 0.000 0.746 72 E HN 0.460 nan 8.360 nan 0.000 0.452 73 G N 0.063 108.691 108.800 -0.287 0.000 2.422 73 G HA2 -0.225 3.736 3.960 0.003 0.000 0.218 73 G HA3 -0.225 3.736 3.960 0.003 0.000 0.218 73 G C 1.593 175.801 174.900 -1.153 0.000 1.140 73 G CA 0.955 45.670 45.100 -0.642 0.000 0.775 73 G HN 0.255 nan 8.290 nan 0.000 0.545 74 M N 0.774 119.921 119.600 -0.754 0.000 2.132 74 M HA 0.050 4.532 4.480 0.003 0.000 0.263 74 M C 3.061 179.148 176.300 -0.356 0.000 1.065 74 M CA 1.331 56.356 55.300 -0.458 0.000 1.122 74 M CB -0.212 32.309 32.600 -0.132 0.000 1.365 74 M HN 0.287 nan 8.290 nan 0.000 0.411 75 A N 0.130 122.676 122.820 -0.457 0.000 1.908 75 A HA -0.227 4.095 4.320 0.003 0.000 0.218 75 A C 2.005 179.367 177.584 -0.370 0.000 1.181 75 A CA 1.691 53.299 52.037 -0.715 0.000 0.627 75 A CB -0.760 17.461 19.000 -1.299 0.000 0.818 75 A HN 0.557 nan 8.150 nan 0.000 0.445 76 Q N -0.375 119.195 119.800 -0.383 0.000 2.084 76 Q HA -0.122 4.219 4.340 0.003 0.000 0.202 76 Q C 2.472 178.381 176.000 -0.152 0.000 0.978 76 Q CA 1.749 57.379 55.803 -0.287 0.000 0.844 76 Q CB -0.187 28.282 28.738 -0.448 0.000 0.898 76 Q HN 0.667 nan 8.270 nan 0.000 0.426 77 S N 0.205 115.765 115.700 -0.233 0.000 2.368 77 S HA -0.122 4.350 4.470 0.003 0.000 0.225 77 S C 1.935 176.550 174.600 0.025 0.000 1.030 77 S CA 1.078 59.208 58.200 -0.117 0.000 0.999 77 S CB -0.567 62.533 63.200 -0.167 0.000 0.844 77 S HN 0.636 nan 8.310 nan 0.000 0.459 78 G N 1.314 110.139 108.800 0.042 0.000 2.440 78 G HA2 -0.089 3.873 3.960 0.003 0.000 0.218 78 G HA3 -0.089 3.873 3.960 0.003 0.000 0.218 78 G C 1.436 176.395 174.900 0.097 0.000 1.154 78 G CA 0.987 46.163 45.100 0.126 0.000 0.767 78 G HN 0.562 nan 8.290 nan 0.000 0.552 79 G N 0.209 109.118 108.800 0.181 0.000 2.418 79 G HA2 -0.172 3.789 3.960 0.003 0.000 0.217 79 G HA3 -0.172 3.789 3.960 0.003 0.000 0.217 79 G C 1.623 176.542 174.900 0.033 0.000 1.158 79 G CA 0.812 45.965 45.100 0.088 0.000 0.771 79 G HN 0.363 nan 8.290 nan 0.000 0.545 80 F N 0.756 120.667 119.950 -0.064 0.000 2.102 80 F HA -0.046 4.482 4.527 0.002 0.000 0.298 80 F C 2.351 178.100 175.800 -0.086 0.000 1.105 80 F CA 1.420 59.374 58.000 -0.077 0.000 1.239 80 F CB -0.157 38.770 39.000 -0.122 0.000 0.991 80 F HN 0.131 nan 8.300 nan 0.000 0.474 81 L N 0.781 122.074 121.223 0.116 0.000 1.989 81 L HA -0.123 4.218 4.340 0.003 0.000 0.211 81 L C 2.462 179.161 176.870 -0.284 0.000 1.071 81 L CA 2.236 57.071 54.840 -0.010 0.000 0.749 81 L CB -1.452 40.632 42.059 0.042 0.000 0.890 81 L HN 0.153 nan 8.230 nan 0.000 0.431 82 A N -0.766 121.735 122.820 -0.531 0.000 1.851 82 A HA -0.292 4.029 4.320 0.003 0.000 0.216 82 A C 2.328 179.417 177.584 -0.824 0.000 1.195 82 A CA 2.080 53.336 52.037 -1.302 0.000 0.622 82 A CB -1.430 16.619 19.000 -1.585 0.000 0.831 82 A HN 0.584 nan 8.150 nan 0.000 0.444 83 F N 1.895 121.531 119.950 -0.523 0.000 2.065 83 F HA -0.254 4.275 4.527 0.003 0.000 0.298 83 F C 2.766 178.438 175.800 -0.213 0.000 1.112 83 F CA 2.819 60.673 58.000 -0.244 0.000 1.212 83 F CB -0.580 38.308 39.000 -0.186 0.000 0.975 83 F HN 0.353 nan 8.300 nan 0.000 0.476 84 T N -2.808 111.626 114.554 -0.200 0.000 2.915 84 T HA -0.126 4.225 4.350 0.003 0.000 0.269 84 T C 2.073 176.654 174.700 -0.198 0.000 1.071 84 T CA 1.289 63.259 62.100 -0.216 0.000 1.132 84 T CB -0.744 67.933 68.868 -0.318 0.000 0.878 84 T HN 0.261 nan 8.240 nan 0.000 0.479 85 S N 1.307 116.866 115.700 -0.235 0.000 2.383 85 S HA 0.064 4.536 4.470 0.003 0.000 0.227 85 S C 1.826 176.288 174.600 -0.229 0.000 1.026 85 S CA 0.665 58.781 58.200 -0.141 0.000 0.981 85 S CB -0.332 62.849 63.200 -0.032 0.000 0.818 85 S HN 0.243 nan 8.310 nan 0.000 0.472 86 L N -0.629 120.307 121.223 -0.478 0.000 2.095 86 L HA 0.130 4.471 4.340 0.003 0.000 0.204 86 L C 1.460 177.738 176.870 -0.987 0.000 1.080 86 L CA 1.395 55.709 54.840 -0.877 0.000 0.759 86 L CB -1.031 40.086 42.059 -1.570 0.000 0.914 86 L HN 0.514 nan 8.230 nan 0.000 0.439 87 W N -1.103 119.912 121.300 -0.475 0.000 2.534 87 W HA 0.451 5.113 4.660 0.003 0.000 0.339 87 W C 1.109 177.485 176.519 -0.238 0.000 0.961 87 W CA 0.508 57.612 57.345 -0.401 0.000 1.545 87 W CB -0.212 28.884 29.460 -0.606 0.000 1.104 87 W HN 0.204 nan 8.180 nan 0.000 0.538 88 G N 2.145 110.918 108.800 -0.045 0.000 2.645 88 G HA2 -0.351 3.611 3.960 0.003 0.000 0.246 88 G HA3 -0.351 3.611 3.960 0.003 0.000 0.246 88 G C -0.749 174.270 174.900 0.199 0.000 1.322 88 G CA -0.264 44.890 45.100 0.090 0.000 0.898 88 G HN 0.094 nan 8.290 nan 0.000 0.573 89 F N 2.733 122.774 119.950 0.153 0.000 2.613 89 F HA 0.468 4.996 4.527 0.002 0.000 0.341 89 F C 0.372 176.293 175.800 0.201 0.000 1.288 89 F CA -0.048 58.067 58.000 0.192 0.000 1.103 89 F CB 0.181 39.370 39.000 0.315 0.000 1.423 89 F HN 0.339 nan 8.300 nan 0.000 0.651 90 D N 7.754 128.100 120.400 -0.090 0.000 2.408 90 D HA 0.258 4.899 4.640 0.003 0.000 0.261 90 D C -2.093 174.092 176.300 -0.193 0.000 1.190 90 D CA -1.886 52.057 54.000 -0.094 0.000 0.910 90 D CB 1.748 42.598 40.800 0.083 0.000 1.097 90 D HN 0.182 nan 8.370 nan 0.000 0.522 91 P HA -0.105 nan 4.420 nan 0.000 0.218 91 P C 1.197 178.378 177.300 -0.198 0.000 1.148 91 P CA 0.764 63.665 63.100 -0.331 0.000 0.822 91 P CB 0.626 32.152 31.700 -0.289 0.000 0.784 92 E N -0.178 119.938 120.200 -0.141 0.000 2.051 92 E HA -0.149 4.202 4.350 0.003 0.000 0.192 92 E C 1.875 178.400 176.600 -0.126 0.000 0.991 92 E CA 1.016 57.351 56.400 -0.108 0.000 0.799 92 E CB -0.446 29.208 29.700 -0.076 0.000 0.748 92 E HN 0.149 nan 8.360 nan 0.000 0.449 93 I N 0.817 121.313 120.570 -0.123 0.000 2.439 93 I HA -0.184 3.988 4.170 0.003 0.000 0.251 93 I C 2.520 178.557 176.117 -0.134 0.000 1.139 93 I CA 0.657 61.841 61.300 -0.193 0.000 1.438 93 I CB -0.286 37.489 38.000 -0.375 0.000 1.085 93 I HN 0.168 nan 8.210 nan 0.000 0.427 94 A N 1.319 124.050 122.820 -0.149 0.000 1.908 94 A HA -0.248 4.073 4.320 0.003 0.000 0.218 94 A C 2.252 179.642 177.584 -0.323 0.000 1.181 94 A CA 1.720 53.438 52.037 -0.531 0.000 0.627 94 A CB -0.493 18.053 19.000 -0.757 0.000 0.818 94 A HN 0.352 nan 8.150 nan 0.000 0.445 95 K N -0.579 119.689 120.400 -0.221 0.000 2.360 95 K HA -0.099 4.222 4.320 0.003 0.000 0.201 95 K C 1.651 178.169 176.600 -0.136 0.000 1.046 95 K CA 1.553 57.746 56.287 -0.158 0.000 0.945 95 K CB -0.260 32.167 32.500 -0.122 0.000 0.750 95 K HN 0.753 nan 8.250 nan 0.000 0.464 96 T N -1.940 112.523 114.554 -0.151 0.000 3.069 96 T HA 0.148 4.499 4.350 0.003 0.000 0.252 96 T C 0.383 175.008 174.700 -0.124 0.000 1.053 96 T CA -0.386 61.633 62.100 -0.134 0.000 0.964 96 T CB 0.325 69.101 68.868 -0.154 0.000 1.005 96 T HN -0.202 nan 8.240 nan 0.000 0.532 97 K N 1.977 122.305 120.400 -0.120 0.000 2.208 97 K HA 0.661 4.983 4.320 0.003 0.000 0.247 97 K C -0.293 176.288 176.600 -0.032 0.000 0.953 97 K CA -0.980 55.273 56.287 -0.057 0.000 0.837 97 K CB 2.497 35.009 32.500 0.020 0.000 1.131 97 K HN 0.529 nan 8.250 nan 0.000 0.431 98 I N -2.148 118.432 120.570 0.016 0.000 2.608 98 I HA 0.484 4.655 4.170 0.003 0.000 0.295 98 I C -0.693 175.469 176.117 0.075 0.000 1.049 98 I CA -1.184 60.137 61.300 0.036 0.000 1.063 98 I CB 2.121 40.140 38.000 0.031 0.000 1.248 98 I HN 0.045 nan 8.210 nan 0.000 0.424 99 V N 5.856 125.817 119.914 0.079 0.000 2.275 99 V HA 0.220 4.342 4.120 0.003 0.000 0.272 99 V C -0.797 175.327 176.094 0.049 0.000 1.028 99 V CA -0.435 61.873 62.300 0.013 0.000 0.810 99 V CB 0.344 32.141 31.823 -0.043 0.000 1.043 99 V HN 0.631 nan 8.190 nan 0.000 0.453 100 Y N 5.141 125.388 120.300 -0.088 0.000 2.365 100 Y HA 0.516 5.067 4.550 0.002 0.000 0.340 100 Y C -0.258 175.581 175.900 -0.102 0.000 1.016 100 Y CA -1.269 56.819 58.100 -0.021 0.000 1.196 100 Y CB 0.645 39.108 38.460 0.005 0.000 1.167 100 Y HN 0.515 nan 8.280 nan 0.000 0.509 101 F N 7.172 126.899 119.950 -0.372 0.000 2.445 101 F HA 0.170 4.699 4.527 0.003 0.000 0.359 101 F C 1.040 176.560 175.800 -0.467 0.000 1.101 101 F CA 0.099 57.917 58.000 -0.303 0.000 1.177 101 F CB 1.016 39.903 39.000 -0.188 0.000 1.110 101 F HN 0.599 nan 8.300 nan 0.000 0.522 102 M N 0.888 120.426 119.600 -0.103 0.000 2.556 102 M HA 0.085 4.567 4.480 0.003 0.000 0.264 102 M C 0.448 176.749 176.300 0.001 0.000 1.163 102 M CA 0.603 55.863 55.300 -0.066 0.000 1.186 102 M CB 0.229 32.844 32.600 0.026 0.000 1.321 102 M HN 0.609 nan 8.290 nan 0.000 0.485 103 T N -0.980 113.606 114.554 0.055 0.000 2.896 103 T HA 0.759 5.110 4.350 0.003 0.000 0.297 103 T C -0.778 173.968 174.700 0.076 0.000 1.108 103 T CA -0.828 61.305 62.100 0.055 0.000 1.004 103 T CB 2.353 71.251 68.868 0.051 0.000 1.159 103 T HN 0.079 nan 8.240 nan 0.000 0.499 104 I N 1.073 121.668 120.570 0.041 0.000 2.619 104 I HA 0.577 4.749 4.170 0.003 0.000 0.292 104 I C -1.097 175.030 176.117 0.016 0.000 1.100 104 I CA -0.708 60.606 61.300 0.024 0.000 1.043 104 I CB 2.300 40.295 38.000 -0.007 0.000 1.239 104 I HN 0.693 nan 8.210 nan 0.000 0.420 105 D N 5.063 125.468 120.400 0.009 0.000 2.609 105 D HA 0.266 4.907 4.640 0.003 0.000 0.239 105 D C -0.837 175.453 176.300 -0.016 0.000 1.229 105 D CA -0.462 53.539 54.000 0.002 0.000 0.808 105 D CB 2.350 43.159 40.800 0.015 0.000 1.448 105 D HN 0.378 nan 8.370 nan 0.000 0.433 106 K N -0.348 120.039 120.400 -0.022 0.000 3.077 106 K HA -0.154 4.168 4.320 0.003 0.000 0.264 106 K C -0.180 176.372 176.600 -0.079 0.000 1.008 106 K CA 0.283 56.548 56.287 -0.036 0.000 0.740 106 K CB -2.268 30.220 32.500 -0.021 0.000 1.273 106 K HN 0.341 nan 8.250 nan 0.000 0.477 107 V N -0.336 119.509 119.914 -0.115 0.000 2.432 107 V HA 0.486 4.607 4.120 0.003 0.000 0.275 107 V C 0.045 175.944 176.094 -0.324 0.000 1.043 107 V CA -0.341 61.811 62.300 -0.247 0.000 0.925 107 V CB 0.918 32.575 31.823 -0.276 0.000 0.985 107 V HN 0.329 nan 8.190 nan 0.000 0.466 108 K N 6.130 126.282 120.400 -0.414 0.000 2.443 108 K HA 0.558 4.879 4.320 0.003 0.000 0.252 108 K C -1.665 174.675 176.600 -0.434 0.000 0.933 108 K CA -0.274 55.825 56.287 -0.313 0.000 0.792 108 K CB 2.368 34.796 32.500 -0.120 0.000 1.185 108 K HN 0.655 nan 8.250 nan 0.000 0.425 109 F N 2.161 122.138 119.950 0.045 0.000 2.411 109 F HA 0.418 4.947 4.527 0.003 0.000 0.352 109 F C 1.371 177.201 175.800 0.051 0.000 1.123 109 F CA -0.622 57.411 58.000 0.055 0.000 1.044 109 F CB 1.461 40.500 39.000 0.066 0.000 1.135 109 F HN 0.396 nan 8.300 nan 0.000 0.461 110 R N 2.302 122.923 120.500 0.201 0.000 2.142 110 R HA 0.414 4.756 4.340 0.003 0.000 0.204 110 R C -0.221 176.154 176.300 0.124 0.000 1.059 110 R CA 0.449 56.625 56.100 0.126 0.000 1.055 110 R CB 0.614 30.959 30.300 0.075 0.000 0.976 110 R HN 0.462 nan 8.270 nan 0.000 0.483 111 I N 2.859 123.513 120.570 0.140 0.000 2.499 111 I HA 0.301 4.473 4.170 0.003 0.000 0.288 111 I C -2.404 173.798 176.117 0.141 0.000 1.048 111 I CA -2.699 58.670 61.300 0.115 0.000 1.062 111 I CB 2.435 40.486 38.000 0.084 0.000 1.238 111 I HN -0.131 nan 8.210 nan 0.000 0.426 112 P HA 0.092 nan 4.420 nan 0.000 0.269 112 P C -0.693 176.697 177.300 0.149 0.000 1.209 112 P CA -0.089 63.095 63.100 0.140 0.000 0.776 112 P CB 1.034 32.809 31.700 0.126 0.000 0.876 113 V N 2.785 122.817 119.914 0.197 0.000 2.435 113 V HA 0.523 4.645 4.120 0.003 0.000 0.290 113 V C 0.741 176.982 176.094 0.245 0.000 1.030 113 V CA -0.146 62.275 62.300 0.203 0.000 0.881 113 V CB 1.395 33.366 31.823 0.246 0.000 0.983 113 V HN 0.867 nan 8.190 nan 0.000 0.445 114 T N 2.938 117.582 114.554 0.151 0.000 2.883 114 T HA 0.635 4.986 4.350 0.003 0.000 0.296 114 T C -3.159 171.551 174.700 0.016 0.000 1.117 114 T CA -2.565 59.594 62.100 0.099 0.000 1.006 114 T CB 2.134 71.031 68.868 0.048 0.000 1.191 114 T HN 0.338 nan 8.240 nan 0.000 0.508 115 P HA 0.287 nan 4.420 nan 0.000 0.261 115 P C 1.141 178.421 177.300 -0.034 0.000 1.173 115 P CA 1.593 64.636 63.100 -0.096 0.000 0.760 115 P CB 0.091 31.692 31.700 -0.165 0.000 0.783 116 G N 1.759 110.553 108.800 -0.010 0.000 2.213 116 G HA2 -0.166 3.796 3.960 0.003 0.000 0.226 116 G HA3 -0.166 3.796 3.960 0.003 0.000 0.226 116 G C -0.138 174.751 174.900 -0.019 0.000 0.992 116 G CA -0.377 44.716 45.100 -0.012 0.000 0.632 116 G HN 0.499 nan 8.290 nan 0.000 0.511 117 D N 0.283 120.668 120.400 -0.024 0.000 2.302 117 D HA 0.476 5.118 4.640 0.003 0.000 0.248 117 D C 0.588 176.852 176.300 -0.061 0.000 1.094 117 D CA -0.211 53.765 54.000 -0.039 0.000 0.897 117 D CB 0.987 41.770 40.800 -0.029 0.000 1.200 117 D HN 0.332 nan 8.370 nan 0.000 0.429 118 R N 2.623 123.076 120.500 -0.079 0.000 2.233 118 R HA 0.250 4.592 4.340 0.003 0.000 0.334 118 R C -0.902 175.323 176.300 -0.125 0.000 1.037 118 R CA -0.785 55.253 56.100 -0.104 0.000 0.920 118 R CB 0.079 30.265 30.300 -0.190 0.000 1.137 118 R HN 0.218 nan 8.270 nan 0.000 0.492 119 L N 4.179 125.312 121.223 -0.149 0.000 2.295 119 L HA 0.233 4.574 4.340 0.003 0.000 0.288 119 L C -0.384 176.242 176.870 -0.405 0.000 1.079 119 L CA 0.412 55.099 54.840 -0.255 0.000 0.830 119 L CB 0.909 42.776 42.059 -0.320 0.000 1.200 119 L HN 0.574 nan 8.230 nan 0.000 0.438 120 E N 4.355 124.402 120.200 -0.255 0.000 2.146 120 E HA 0.211 4.563 4.350 0.003 0.000 0.282 120 E C -1.440 175.094 176.600 -0.109 0.000 0.989 120 E CA -0.628 55.672 56.400 -0.167 0.000 0.799 120 E CB 0.597 30.304 29.700 0.012 0.000 1.088 120 E HN 0.573 nan 8.360 nan 0.000 0.397 121 Y N 3.280 123.616 120.300 0.060 0.000 2.350 121 Y HA 0.213 4.765 4.550 0.002 0.000 0.340 121 Y C 0.205 176.080 175.900 -0.042 0.000 1.006 121 Y CA -0.698 57.435 58.100 0.055 0.000 1.166 121 Y CB 0.849 39.315 38.460 0.010 0.000 1.168 121 Y HN 0.399 nan 8.280 nan 0.000 0.502 122 H N 5.685 124.860 119.070 0.175 0.000 2.638 122 H HA 0.431 4.988 4.556 0.003 0.000 0.303 122 H C -1.058 174.335 175.328 0.108 0.000 1.034 122 H CA -0.556 55.562 56.048 0.117 0.000 1.225 122 H CB 1.303 31.111 29.762 0.077 0.000 1.394 122 H HN 0.563 nan 8.280 nan 0.000 0.477 123 L N 3.247 124.571 121.223 0.169 0.000 2.381 123 L HA 0.311 4.652 4.340 0.003 0.000 0.268 123 L C -0.121 176.826 176.870 0.128 0.000 0.997 123 L CA -0.615 54.307 54.840 0.137 0.000 0.818 123 L CB 2.476 44.601 42.059 0.109 0.000 1.310 123 L HN 0.668 nan 8.230 nan 0.000 0.416 124 E N 1.525 121.800 120.200 0.125 0.000 2.343 124 E HA 0.576 4.927 4.350 0.003 0.000 0.270 124 E C -1.430 175.252 176.600 0.137 0.000 0.895 124 E CA -1.021 55.452 56.400 0.123 0.000 0.767 124 E CB 2.188 31.951 29.700 0.105 0.000 1.248 124 E HN 0.174 nan 8.360 nan 0.000 0.440 125 V N 3.860 123.867 119.914 0.156 0.000 2.479 125 V HA -0.005 4.116 4.120 0.003 0.000 0.281 125 V C 1.046 177.210 176.094 0.115 0.000 1.031 125 V CA 0.143 62.552 62.300 0.181 0.000 1.038 125 V CB 0.246 32.206 31.823 0.229 0.000 0.981 125 V HN 0.743 nan 8.190 nan 0.000 0.478 126 L N 3.511 124.797 121.223 0.104 0.000 2.354 126 L HA 0.310 4.652 4.340 0.003 0.000 0.212 126 L C 0.958 177.850 176.870 0.037 0.000 1.091 126 L CA 0.680 55.559 54.840 0.065 0.000 0.828 126 L CB 0.118 42.216 42.059 0.065 0.000 0.973 126 L HN 0.603 nan 8.230 nan 0.000 0.461 127 K N -0.394 120.026 120.400 0.034 0.000 2.580 127 K HA 0.185 4.506 4.320 0.003 0.000 0.258 127 K C -1.616 174.950 176.600 -0.057 0.000 0.936 127 K CA -0.533 55.743 56.287 -0.017 0.000 0.852 127 K CB 1.373 33.866 32.500 -0.012 0.000 1.329 127 K HN -0.036 nan 8.250 nan 0.000 0.430 128 H N 4.335 123.213 119.070 -0.321 0.000 2.800 128 H HA 0.356 4.914 4.556 0.003 0.000 0.322 128 H C -1.333 173.727 175.328 -0.446 0.000 0.979 128 H CA -0.863 54.814 56.048 -0.619 0.000 1.277 128 H CB 0.990 30.081 29.762 -1.118 0.000 1.484 128 H HN 0.263 nan 8.280 nan 0.000 0.512 129 K N 4.377 124.576 120.400 -0.334 0.000 2.616 129 K HA 0.263 4.584 4.320 0.003 0.000 0.241 129 K C 0.676 177.138 176.600 -0.229 0.000 0.961 129 K CA 0.207 56.301 56.287 -0.322 0.000 0.942 129 K CB 1.557 33.955 32.500 -0.171 0.000 1.153 129 K HN 1.063 nan 8.250 nan 0.000 0.452 130 G N 3.328 111.942 108.800 -0.310 0.000 2.565 130 G HA2 -0.363 3.598 3.960 0.003 0.000 0.295 130 G HA3 -0.363 3.598 3.960 0.003 0.000 0.295 130 G C 0.837 175.774 174.900 0.061 0.000 1.165 130 G CA 0.273 45.306 45.100 -0.113 0.000 0.977 130 G HN 0.460 nan 8.290 nan 0.000 0.546 131 M N 0.643 120.305 119.600 0.103 0.000 2.558 131 M HA 0.276 4.757 4.480 0.003 0.000 0.255 131 M C 1.113 177.565 176.300 0.254 0.000 1.113 131 M CA 0.689 56.112 55.300 0.205 0.000 1.097 131 M CB -0.505 32.187 32.600 0.153 0.000 1.426 131 M HN 0.325 nan 8.290 nan 0.000 0.488 132 I N 0.056 120.712 120.570 0.144 0.000 2.352 132 I HA 0.100 4.272 4.170 0.003 0.000 0.290 132 I C -0.926 175.250 176.117 0.098 0.000 1.036 132 I CA -0.467 60.911 61.300 0.130 0.000 1.336 132 I CB -0.293 37.741 38.000 0.057 0.000 1.407 132 I HN 0.166 nan 8.210 nan 0.000 0.497 133 W N 5.295 126.586 121.300 -0.014 0.000 2.475 133 W HA 0.492 5.154 4.660 0.003 0.000 0.317 133 W C 0.268 176.774 176.519 -0.023 0.000 1.046 133 W CA -0.502 56.819 57.345 -0.039 0.000 1.215 133 W CB 1.057 30.430 29.460 -0.144 0.000 1.335 133 W HN 0.421 nan 8.180 nan 0.000 0.471 134 Q N 2.889 122.806 119.800 0.196 0.000 2.333 134 Q HA 0.654 4.995 4.340 0.003 0.000 0.265 134 Q C -1.420 174.686 176.000 0.177 0.000 0.989 134 Q CA -0.355 55.539 55.803 0.153 0.000 0.842 134 Q CB 1.459 30.251 28.738 0.089 0.000 1.262 134 Q HN 0.410 nan 8.270 nan 0.000 0.451 135 V N 2.275 122.302 119.914 0.187 0.000 2.914 135 V HA 0.941 5.063 4.120 0.003 0.000 0.314 135 V C 0.065 176.241 176.094 0.136 0.000 1.084 135 V CA -0.436 61.972 62.300 0.180 0.000 0.963 135 V CB 2.151 34.102 31.823 0.212 0.000 1.025 135 V HN 0.891 nan 8.190 nan 0.000 0.432 136 G N 0.162 109.030 108.800 0.113 0.000 2.673 136 G HA2 0.808 4.769 3.960 0.003 0.000 0.292 136 G HA3 0.808 4.769 3.960 0.003 0.000 0.292 136 G C -0.501 174.450 174.900 0.086 0.000 1.450 136 G CA 0.315 45.465 45.100 0.085 0.000 0.837 136 G HN 1.368 nan 8.290 nan 0.000 0.505 137 G N -1.073 107.770 108.800 0.073 0.000 2.513 137 G HA2 0.716 4.678 3.960 0.003 0.000 0.182 137 G HA3 0.716 4.678 3.960 0.003 0.000 0.182 137 G C -0.375 174.571 174.900 0.078 0.000 1.190 137 G CA 1.149 46.301 45.100 0.087 0.000 0.987 137 G HN 1.954 nan 8.290 nan 0.000 0.479 138 T N -2.128 112.498 114.554 0.119 0.000 2.883 138 T HA 0.869 5.221 4.350 0.003 0.000 0.296 138 T C -0.373 174.439 174.700 0.186 0.000 1.117 138 T CA 0.253 62.413 62.100 0.101 0.000 1.006 138 T CB 1.793 70.679 68.868 0.029 0.000 1.191 138 T HN 2.112 nan 8.240 nan 0.000 0.508 139 A N 1.237 124.152 122.820 0.158 0.000 2.330 139 A HA 0.752 5.073 4.320 0.003 0.000 0.327 139 A C -0.443 177.201 177.584 0.099 0.000 1.155 139 A CA -0.774 51.369 52.037 0.176 0.000 0.803 139 A CB 0.983 20.110 19.000 0.211 0.000 1.208 139 A HN 0.814 nan 8.150 nan 0.000 0.477 140 Q N 0.514 120.362 119.800 0.080 0.000 2.397 140 Q HA 0.647 4.989 4.340 0.003 0.000 0.275 140 Q C -1.503 174.499 176.000 0.003 0.000 1.090 140 Q CA -0.858 54.962 55.803 0.029 0.000 0.809 140 Q CB 2.949 31.677 28.738 -0.017 0.000 1.362 140 Q HN 0.480 nan 8.270 nan 0.000 0.431 141 V N 1.841 121.752 119.914 -0.005 0.000 2.483 141 V HA 0.162 4.283 4.120 0.003 0.000 0.297 141 V C -0.467 175.614 176.094 -0.023 0.000 1.027 141 V CA -0.510 61.777 62.300 -0.022 0.000 0.855 141 V CB 1.552 33.370 31.823 -0.009 0.000 0.995 141 V HN 0.955 nan 8.190 nan 0.000 0.424 142 D N 4.282 124.660 120.400 -0.036 0.000 2.689 142 D HA -0.162 4.479 4.640 0.003 0.000 0.237 142 D C 1.301 177.585 176.300 -0.027 0.000 1.148 142 D CA 2.091 56.071 54.000 -0.034 0.000 0.656 142 D CB -0.998 39.785 40.800 -0.028 0.000 1.050 142 D HN 1.532 nan 8.370 nan 0.000 0.426 143 G N -0.447 108.336 108.800 -0.028 0.000 2.212 143 G HA2 -0.373 3.588 3.960 0.003 0.000 0.266 143 G HA3 -0.373 3.588 3.960 0.003 0.000 0.266 143 G C 0.387 175.260 174.900 -0.045 0.000 0.978 143 G CA 0.738 45.816 45.100 -0.038 0.000 0.632 143 G HN 0.597 nan 8.290 nan 0.000 0.537 144 K N 0.464 120.846 120.400 -0.030 0.000 2.156 144 K HA 0.559 4.880 4.320 0.003 0.000 0.271 144 K C 0.289 176.877 176.600 -0.019 0.000 0.995 144 K CA -0.818 55.456 56.287 -0.022 0.000 0.890 144 K CB 2.578 35.075 32.500 -0.006 0.000 1.073 144 K HN 0.010 nan 8.250 nan 0.000 0.454 145 V N 3.730 123.632 119.914 -0.021 0.000 2.479 145 V HA -0.044 4.077 4.120 0.003 0.000 0.281 145 V C 0.990 177.100 176.094 0.027 0.000 1.031 145 V CA 0.240 62.535 62.300 -0.009 0.000 1.038 145 V CB 1.015 32.827 31.823 -0.018 0.000 0.981 145 V HN 0.670 nan 8.190 nan 0.000 0.478 146 V N 4.073 124.018 119.914 0.053 0.000 3.379 146 V HA 0.512 4.633 4.120 0.003 0.000 0.249 146 V C 0.680 176.858 176.094 0.140 0.000 1.184 146 V CA 1.141 63.500 62.300 0.099 0.000 1.106 146 V CB 0.723 32.610 31.823 0.108 0.000 0.826 146 V HN 0.935 nan 8.190 nan 0.000 0.465 147 A N 0.498 123.376 122.820 0.098 0.000 2.612 147 A HA 0.777 5.098 4.320 0.003 0.000 0.293 147 A C -1.267 176.302 177.584 -0.024 0.000 1.075 147 A CA -0.570 51.483 52.037 0.027 0.000 0.680 147 A CB 1.513 20.585 19.000 0.121 0.000 1.279 147 A HN 0.298 nan 8.150 nan 0.000 0.411 148 E N 0.145 120.273 120.200 -0.120 0.000 2.367 148 E HA 0.826 5.177 4.350 0.003 0.000 0.273 148 E C -0.715 175.811 176.600 -0.123 0.000 0.903 148 E CA -0.846 55.508 56.400 -0.076 0.000 0.764 148 E CB 2.292 31.959 29.700 -0.055 0.000 1.252 148 E HN 1.786 nan 8.360 nan 0.000 0.446 149 A N 1.746 124.531 122.820 -0.059 0.000 2.605 149 A HA 0.506 4.827 4.320 0.003 0.000 0.294 149 A C -1.521 176.058 177.584 -0.008 0.000 1.062 149 A CA -0.867 51.135 52.037 -0.059 0.000 0.682 149 A CB 1.703 20.662 19.000 -0.069 0.000 1.278 149 A HN 0.639 nan 8.150 nan 0.000 0.410 150 E N 0.118 120.319 120.200 0.001 0.000 2.212 150 E HA 0.690 5.041 4.350 0.003 0.000 0.268 150 E C -1.646 174.988 176.600 0.057 0.000 0.902 150 E CA -0.658 55.764 56.400 0.037 0.000 0.779 150 E CB 2.267 31.988 29.700 0.035 0.000 1.172 150 E HN 0.452 nan 8.360 nan 0.000 0.409 151 L N 1.700 122.990 121.223 0.111 0.000 2.445 151 L HA 0.499 4.840 4.340 0.003 0.000 0.262 151 L C -0.687 176.323 176.870 0.234 0.000 0.974 151 L CA -0.647 54.308 54.840 0.192 0.000 0.822 151 L CB 1.978 44.180 42.059 0.237 0.000 1.339 151 L HN 0.317 nan 8.230 nan 0.000 0.409 152 K N 1.522 122.058 120.400 0.226 0.000 2.426 152 K HA 0.930 5.251 4.320 0.003 0.000 0.254 152 K C -1.457 175.149 176.600 0.009 0.000 0.936 152 K CA -0.407 55.955 56.287 0.125 0.000 0.801 152 K CB 2.005 34.557 32.500 0.087 0.000 1.139 152 K HN 0.786 nan 8.250 nan 0.000 0.424 153 A N 4.069 126.798 122.820 -0.152 0.000 2.430 153 A HA 0.716 5.038 4.320 0.003 0.000 0.300 153 A C -1.381 176.141 177.584 -0.103 0.000 1.124 153 A CA -0.941 50.836 52.037 -0.433 0.000 0.766 153 A CB 1.644 19.973 19.000 -1.118 0.000 1.328 153 A HN 0.802 nan 8.150 nan 0.000 0.424 154 M N 2.331 121.895 119.600 -0.061 0.000 2.321 154 M HA 0.508 4.990 4.480 0.003 0.000 0.315 154 M C -1.629 174.724 176.300 0.089 0.000 1.052 154 M CA -0.747 54.604 55.300 0.085 0.000 0.936 154 M CB 0.905 33.581 32.600 0.126 0.000 1.639 154 M HN 0.555 nan 8.290 nan 0.000 0.433 155 I N 3.986 124.649 120.570 0.155 0.000 2.428 155 I HA 0.644 4.816 4.170 0.003 0.000 0.289 155 I C 0.196 176.405 176.117 0.153 0.000 1.019 155 I CA -0.130 61.268 61.300 0.163 0.000 1.351 155 I CB 0.524 38.675 38.000 0.252 0.000 1.412 155 I HN 0.857 nan 8.210 nan 0.000 0.513 156 A N 6.104 128.998 122.820 0.123 0.000 2.602 156 A HA 0.581 4.902 4.320 0.003 0.000 0.290 156 A C -0.666 176.948 177.584 0.049 0.000 1.114 156 A CA -0.706 51.379 52.037 0.080 0.000 0.683 156 A CB 1.472 20.497 19.000 0.041 0.000 1.281 156 A HN 0.573 nan 8.150 nan 0.000 0.416 157 E N 0.996 121.208 120.200 0.020 0.000 2.313 157 E HA 0.219 4.571 4.350 0.003 0.000 0.276 157 E C 0.166 176.748 176.600 -0.030 0.000 1.031 157 E CA -0.209 56.183 56.400 -0.013 0.000 0.857 157 E CB 1.292 30.983 29.700 -0.015 0.000 1.040 157 E HN 0.573 nan 8.360 nan 0.000 0.408 158 R N 0.000 120.473 120.500 -0.045 0.000 2.786 158 R HA 0.000 4.342 4.340 0.003 0.000 0.208 158 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 158 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535