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 2r0h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 F N 1.292 121.082 119.950 -0.266 0.000 2.396 2 F HA 0.684 5.204 4.527 -0.011 0.000 0.343 2 F C -0.968 174.566 175.800 -0.443 0.000 1.104 2 F CA 0.365 58.217 58.000 -0.248 0.000 1.161 2 F CB 0.750 39.664 39.000 -0.143 0.000 1.146 2 F HN 0.533 nan 8.300 nan 0.000 0.522 3 H N 4.927 123.466 119.070 -0.885 0.000 2.851 3 H HA 0.473 5.016 4.556 -0.022 0.000 0.372 3 H C -0.943 173.887 175.328 -0.831 0.000 1.158 3 H CA -0.858 54.816 56.048 -0.623 0.000 1.159 3 H CB 1.647 31.203 29.762 -0.344 0.000 1.757 3 H HN 0.353 nan 8.280 nan 0.000 0.546 4 I N 2.997 123.393 120.570 -0.291 0.000 2.315 4 I HA 0.119 4.275 4.170 -0.023 0.000 0.291 4 I C -0.691 175.394 176.117 -0.054 0.000 1.006 4 I CA -0.482 60.723 61.300 -0.157 0.000 1.265 4 I CB 0.904 38.904 38.000 0.001 0.000 1.387 4 I HN 0.339 nan 8.210 nan 0.000 0.475 5 L N 8.538 129.742 121.223 -0.032 0.000 2.345 5 L HA 0.461 4.787 4.340 -0.023 0.000 0.274 5 L C -0.013 176.953 176.870 0.160 0.000 0.999 5 L CA -0.322 54.551 54.840 0.055 0.000 0.849 5 L CB 0.728 42.817 42.059 0.051 0.000 1.220 5 L HN 0.479 nan 8.230 nan 0.000 0.422 6 R N 3.152 123.745 120.500 0.155 0.000 2.531 6 R HA 0.411 4.737 4.340 -0.023 0.000 0.273 6 R C -0.621 175.801 176.300 0.204 0.000 1.070 6 R CA -1.102 55.102 56.100 0.174 0.000 1.112 6 R CB 0.900 31.255 30.300 0.091 0.000 1.049 6 R HN 0.548 nan 8.270 nan 0.000 0.508 7 L N 3.155 124.444 121.223 0.110 0.000 2.525 7 L HA -0.073 4.253 4.340 -0.023 0.000 0.278 7 L C 0.066 176.842 176.870 -0.157 0.000 1.218 7 L CA 0.838 55.520 54.840 -0.264 0.000 0.878 7 L CB -0.176 41.685 42.059 -0.330 0.000 1.127 7 L HN 0.672 nan 8.230 nan 0.000 0.492 8 E N 1.978 122.060 120.200 -0.198 0.000 2.416 8 E HA -0.184 4.153 4.350 -0.023 0.000 0.249 8 E C -0.475 176.115 176.600 -0.017 0.000 1.124 8 E CA 0.986 57.333 56.400 -0.089 0.000 0.732 8 E CB -1.859 27.790 29.700 -0.086 0.000 1.286 8 E HN 0.816 nan 8.360 nan 0.000 0.394 9 S N -2.152 113.563 115.700 0.025 0.000 2.638 9 S HA 0.781 5.237 4.470 -0.023 0.000 0.274 9 S C -0.284 174.357 174.600 0.068 0.000 1.157 9 S CA -0.550 57.677 58.200 0.045 0.000 0.826 9 S CB 2.984 66.216 63.200 0.054 0.000 1.139 9 S HN -0.039 nan 8.310 nan 0.000 0.474 10 T N 1.137 115.723 114.554 0.052 0.000 2.861 10 T HA 0.667 5.003 4.350 -0.023 0.000 0.287 10 T C -1.159 173.555 174.700 0.023 0.000 1.003 10 T CA -0.517 61.611 62.100 0.047 0.000 0.977 10 T CB 1.520 70.413 68.868 0.042 0.000 0.996 10 T HN 0.654 nan 8.240 nan 0.000 0.448 11 V N 3.108 123.019 119.914 -0.005 0.000 2.495 11 V HA 0.408 4.514 4.120 -0.023 0.000 0.298 11 V C -0.582 175.448 176.094 -0.107 0.000 1.031 11 V CA -0.953 61.313 62.300 -0.057 0.000 0.871 11 V CB 1.973 33.733 31.823 -0.104 0.000 0.988 11 V HN 0.823 nan 8.190 nan 0.000 0.432 12 D N 3.836 124.186 120.400 -0.084 0.000 2.210 12 D HA 0.478 5.104 4.640 -0.023 0.000 0.249 12 D C 0.022 176.231 176.300 -0.153 0.000 1.062 12 D CA -0.121 53.831 54.000 -0.080 0.000 0.891 12 D CB 1.721 42.510 40.800 -0.019 0.000 1.186 12 D HN 0.290 nan 8.370 nan 0.000 0.432 13 L N 0.935 122.069 121.223 -0.148 0.000 2.466 13 L HA 0.093 4.419 4.340 -0.023 0.000 0.257 13 L C 1.911 178.803 176.870 0.037 0.000 1.189 13 L CA -0.404 54.352 54.840 -0.140 0.000 0.813 13 L CB 0.728 42.737 42.059 -0.083 0.000 1.118 13 L HN 0.444 nan 8.230 nan 0.000 0.471 14 S N -0.169 115.618 115.700 0.145 0.000 2.423 14 S HA -0.081 4.376 4.470 -0.023 0.000 0.231 14 S C 0.320 174.967 174.600 0.079 0.000 1.014 14 S CA 0.637 58.910 58.200 0.121 0.000 0.965 14 S CB -0.352 62.928 63.200 0.132 0.000 0.785 14 S HN 0.796 nan 8.310 nan 0.000 0.495 15 E N -0.458 119.789 120.200 0.079 0.000 2.437 15 E HA 0.526 4.862 4.350 -0.023 0.000 0.280 15 E C -3.545 173.097 176.600 0.071 0.000 1.044 15 E CA -2.645 53.795 56.400 0.067 0.000 0.826 15 E CB 0.220 29.963 29.700 0.071 0.000 1.358 15 E HN -0.047 nan 8.360 nan 0.000 0.459 16 P HA 0.072 nan 4.420 nan 0.000 0.268 16 P C -0.641 176.725 177.300 0.110 0.000 1.205 16 P CA -0.497 62.646 63.100 0.072 0.000 0.771 16 P CB 0.306 32.043 31.700 0.061 0.000 0.858 17 L N 3.749 125.042 121.223 0.116 0.000 2.513 17 L HA 0.059 4.385 4.340 -0.023 0.000 0.272 17 L C 0.518 177.514 176.870 0.210 0.000 1.187 17 L CA 0.657 55.599 54.840 0.169 0.000 0.895 17 L CB -0.304 41.823 42.059 0.113 0.000 1.147 17 L HN 0.280 nan 8.230 nan 0.000 0.483 18 K N 3.123 123.730 120.400 0.345 0.000 2.118 18 K HA 0.186 4.493 4.320 -0.023 0.000 0.240 18 K C -0.432 176.340 176.600 0.286 0.000 1.035 18 K CA -0.899 55.543 56.287 0.257 0.000 0.899 18 K CB 0.290 32.860 32.500 0.116 0.000 1.085 18 K HN 0.564 nan 8.250 nan 0.000 0.498 19 D N 2.099 122.600 120.400 0.168 0.000 2.525 19 D HA -0.056 4.571 4.640 -0.023 0.000 0.235 19 D C 0.202 176.617 176.300 0.190 0.000 1.137 19 D CA 0.745 54.815 54.000 0.118 0.000 0.868 19 D CB 0.093 40.928 40.800 0.059 0.000 1.180 19 D HN 0.475 nan 8.370 nan 0.000 0.465 20 N N 0.174 118.917 118.700 0.071 0.000 2.782 20 N HA -0.132 4.595 4.740 -0.023 0.000 0.251 20 N C 0.475 176.198 175.510 0.354 0.000 1.101 20 N CA 1.085 54.202 53.050 0.111 0.000 0.764 20 N CB -1.414 37.193 38.487 0.199 0.000 1.122 20 N HN 0.564 nan 8.380 nan 0.000 0.561 21 G N 0.167 109.085 108.800 0.196 0.000 2.544 21 G HA2 0.507 4.453 3.960 -0.023 0.000 0.242 21 G HA3 0.507 4.453 3.960 -0.023 0.000 0.242 21 G C 0.230 175.104 174.900 -0.044 0.000 1.247 21 G CA -0.288 44.690 45.100 -0.204 0.000 0.840 21 G HN 0.282 nan 8.290 nan 0.000 0.578 22 I N 1.003 121.430 120.570 -0.238 0.000 2.436 22 I HA 0.346 4.503 4.170 -0.023 0.000 0.289 22 I C -0.437 175.594 176.117 -0.144 0.000 1.010 22 I CA -0.476 60.771 61.300 -0.089 0.000 1.098 22 I CB 2.074 39.976 38.000 -0.163 0.000 1.266 22 I HN 0.186 nan 8.210 nan 0.000 0.434 23 I N 6.820 127.337 120.570 -0.087 0.000 2.410 23 I HA 0.351 4.508 4.170 -0.023 0.000 0.286 23 I C -0.696 175.311 176.117 -0.183 0.000 1.009 23 I CA -0.804 60.385 61.300 -0.185 0.000 1.111 23 I CB 1.936 39.809 38.000 -0.211 0.000 1.262 23 I HN 0.173 nan 8.210 nan 0.000 0.443 24 V N 6.959 126.733 119.914 -0.234 0.000 2.347 24 V HA 0.355 4.462 4.120 -0.023 0.000 0.280 24 V C -0.417 175.502 176.094 -0.292 0.000 1.021 24 V CA -0.472 61.739 62.300 -0.149 0.000 0.847 24 V CB 1.047 32.860 31.823 -0.018 0.000 0.990 24 V HN 0.371 nan 8.190 nan 0.000 0.444 25 F N 3.484 123.341 119.950 -0.155 0.000 2.391 25 F HA 0.493 5.006 4.527 -0.023 0.000 0.359 25 F C 0.712 176.368 175.800 -0.239 0.000 1.122 25 F CA -0.212 57.654 58.000 -0.223 0.000 1.120 25 F CB 1.064 39.885 39.000 -0.298 0.000 1.142 25 F HN 0.436 nan 8.300 nan 0.000 0.483 26 Q N 2.197 121.962 119.800 -0.058 0.000 2.316 26 Q HA 0.504 4.830 4.340 -0.023 0.000 0.264 26 Q C -0.615 175.339 176.000 -0.077 0.000 0.987 26 Q CA -0.784 54.987 55.803 -0.054 0.000 0.852 26 Q CB 2.409 31.167 28.738 0.033 0.000 1.287 26 Q HN 0.616 nan 8.270 nan 0.000 0.448 27 S N 0.808 116.452 115.700 -0.094 0.000 2.568 27 S HA 0.298 4.754 4.470 -0.023 0.000 0.302 27 S C -0.393 174.230 174.600 0.037 0.000 1.082 27 S CA -0.663 57.515 58.200 -0.038 0.000 1.009 27 S CB 0.973 64.139 63.200 -0.056 0.000 1.069 27 S HN 0.733 nan 8.310 nan 0.000 0.500 28 D N 1.863 122.303 120.400 0.067 0.000 2.395 28 D HA 0.270 4.896 4.640 -0.023 0.000 0.213 28 D C -0.210 176.134 176.300 0.072 0.000 1.110 28 D CA -0.023 54.017 54.000 0.066 0.000 0.835 28 D CB 0.092 40.928 40.800 0.060 0.000 0.965 28 D HN 0.348 nan 8.370 nan 0.000 0.505 29 K N -0.072 120.385 120.400 0.096 0.000 2.469 29 K HA 0.541 4.847 4.320 -0.023 0.000 0.254 29 K C -1.802 174.861 176.600 0.105 0.000 0.939 29 K CA -1.048 55.289 56.287 0.084 0.000 0.812 29 K CB 2.732 35.271 32.500 0.065 0.000 1.301 29 K HN -0.062 nan 8.250 nan 0.000 0.433 30 L N 1.890 123.134 121.223 0.036 0.000 2.406 30 L HA 0.460 4.786 4.340 -0.023 0.000 0.272 30 L C -1.799 175.012 176.870 -0.098 0.000 0.980 30 L CA -0.090 54.729 54.840 -0.035 0.000 0.831 30 L CB 1.711 43.764 42.059 -0.010 0.000 1.253 30 L HN 0.590 nan 8.230 nan 0.000 0.406 31 D N 4.296 124.578 120.400 -0.197 0.000 2.330 31 D HA 0.250 4.877 4.640 -0.023 0.000 0.249 31 D C 0.373 176.534 176.300 -0.231 0.000 1.306 31 D CA -0.187 53.713 54.000 -0.167 0.000 0.956 31 D CB 0.710 41.427 40.800 -0.138 0.000 1.261 31 D HN 0.602 nan 8.370 nan 0.000 0.544 32 L N 1.093 122.198 121.223 -0.197 0.000 2.610 32 L HA 0.099 4.425 4.340 -0.023 0.000 0.232 32 L C 0.848 177.626 176.870 -0.154 0.000 1.149 32 L CA 0.461 55.180 54.840 -0.202 0.000 0.872 32 L CB -0.023 41.947 42.059 -0.149 0.000 0.992 32 L HN 0.214 nan 8.230 nan 0.000 0.447 33 E N 1.202 121.327 120.200 -0.126 0.000 2.376 33 E HA 0.148 4.484 4.350 -0.023 0.000 0.266 33 E C -2.056 174.474 176.600 -0.117 0.000 1.009 33 E CA -2.060 54.280 56.400 -0.100 0.000 0.902 33 E CB 0.293 29.946 29.700 -0.077 0.000 0.972 33 E HN -0.049 nan 8.360 nan 0.000 0.439 34 P HA -0.086 nan 4.420 nan 0.000 0.266 34 P C -0.116 177.126 177.300 -0.098 0.000 1.193 34 P CA 0.190 63.226 63.100 -0.107 0.000 0.770 34 P CB 0.470 32.118 31.700 -0.086 0.000 0.836 35 S N 3.790 119.428 115.700 -0.103 0.000 2.596 35 S HA 0.014 4.470 4.470 -0.023 0.000 0.298 35 S C -1.236 173.323 174.600 -0.069 0.000 1.255 35 S CA -0.792 57.355 58.200 -0.089 0.000 1.083 35 S CB -0.528 62.619 63.200 -0.088 0.000 0.837 35 S HN 0.262 nan 8.310 nan 0.000 0.499 36 P HA -0.093 nan 4.420 nan 0.000 0.216 36 P C -0.461 176.812 177.300 -0.045 0.000 1.150 36 P CA 1.236 64.307 63.100 -0.049 0.000 0.843 36 P CB -0.013 31.661 31.700 -0.043 0.000 0.787 37 N N -0.509 118.163 118.700 -0.046 0.000 2.422 37 N HA 0.158 4.884 4.740 -0.023 0.000 0.266 37 N C 0.485 175.966 175.510 -0.047 0.000 1.007 37 N CA -0.553 52.472 53.050 -0.042 0.000 0.941 37 N CB 1.029 39.493 38.487 -0.039 0.000 1.115 37 N HN -0.106 nan 8.380 nan 0.000 0.492 38 L N 3.193 124.389 121.223 -0.043 0.000 2.209 38 L HA 0.305 4.631 4.340 -0.023 0.000 0.207 38 L C 0.916 177.761 176.870 -0.043 0.000 1.094 38 L CA 1.295 56.108 54.840 -0.046 0.000 0.790 38 L CB -0.721 41.313 42.059 -0.042 0.000 0.932 38 L HN 0.749 nan 8.230 nan 0.000 0.447 39 G N -1.172 107.605 108.800 -0.038 0.000 2.795 39 G HA2 -0.211 3.736 3.960 -0.023 0.000 0.664 39 G HA3 -0.211 3.736 3.960 -0.023 0.000 0.664 39 G C -1.646 173.235 174.900 -0.032 0.000 1.381 39 G CA -0.234 44.845 45.100 -0.035 0.000 0.853 39 G HN 0.200 nan 8.290 nan 0.000 0.545 40 P HA -0.137 nan 4.420 nan 0.000 0.219 40 P C 1.959 179.243 177.300 -0.027 0.000 1.146 40 P CA 2.730 65.814 63.100 -0.026 0.000 0.808 40 P CB -0.362 31.324 31.700 -0.024 0.000 0.779 41 T N -4.229 110.306 114.554 -0.030 0.000 2.915 41 T HA 0.102 4.438 4.350 -0.023 0.000 0.269 41 T C 1.753 176.435 174.700 -0.031 0.000 1.071 41 T CA 1.224 63.305 62.100 -0.031 0.000 1.132 41 T CB -1.352 67.496 68.868 -0.033 0.000 0.878 41 T HN 0.269 nan 8.240 nan 0.000 0.479 42 G N 1.243 110.023 108.800 -0.033 0.000 2.168 42 G HA2 -0.209 3.737 3.960 -0.023 0.000 0.263 42 G HA3 -0.209 3.737 3.960 -0.023 0.000 0.263 42 G C 0.036 174.914 174.900 -0.037 0.000 0.977 42 G CA 0.346 45.426 45.100 -0.033 0.000 0.659 42 G HN 0.690 nan 8.290 nan 0.000 0.533 43 I N 0.815 121.361 120.570 -0.040 0.000 2.468 43 I HA 0.237 4.394 4.170 -0.023 0.000 0.285 43 I C -0.813 175.273 176.117 -0.052 0.000 1.039 43 I CA -0.887 60.387 61.300 -0.044 0.000 1.074 43 I CB 1.808 39.784 38.000 -0.039 0.000 1.228 43 I HN -0.009 nan 8.210 nan 0.000 0.436 44 D N 6.476 126.839 120.400 -0.062 0.000 2.359 44 D HA 0.056 4.682 4.640 -0.023 0.000 0.250 44 D C -0.812 175.439 176.300 -0.082 0.000 1.264 44 D CA 0.349 54.303 54.000 -0.077 0.000 0.911 44 D CB 0.472 41.218 40.800 -0.090 0.000 1.056 44 D HN 0.432 nan 8.370 nan 0.000 0.499 45 N N 2.442 121.099 118.700 -0.071 0.000 2.519 45 N HA 0.241 4.967 4.740 -0.023 0.000 0.286 45 N C -1.817 173.662 175.510 -0.052 0.000 1.079 45 N CA -0.450 52.568 53.050 -0.054 0.000 0.878 45 N CB 1.471 39.947 38.487 -0.017 0.000 1.375 45 N HN -0.026 nan 8.380 nan 0.000 0.514 46 T N 3.522 118.040 114.554 -0.059 0.000 2.812 46 T HA 0.557 4.893 4.350 -0.023 0.000 0.282 46 T C -0.844 173.872 174.700 0.028 0.000 0.990 46 T CA -0.861 61.224 62.100 -0.025 0.000 0.960 46 T CB 0.606 69.450 68.868 -0.038 0.000 0.948 46 T HN 0.649 nan 8.240 nan 0.000 0.438 47 N N 0.883 119.614 118.700 0.051 0.000 2.357 47 N HA 0.657 5.384 4.740 -0.023 0.000 0.284 47 N C -1.151 174.355 175.510 -0.007 0.000 1.236 47 N CA -0.800 52.216 53.050 -0.056 0.000 0.774 47 N CB 2.138 40.481 38.487 -0.239 0.000 1.534 47 N HN 0.454 nan 8.380 nan 0.000 0.478 48 V N -1.428 118.354 119.914 -0.219 0.000 2.815 48 V HA 0.755 4.862 4.120 -0.023 0.000 0.314 48 V C -0.959 174.945 176.094 -0.318 0.000 1.064 48 V CA -0.762 61.325 62.300 -0.355 0.000 0.952 48 V CB 1.227 32.444 31.823 -1.010 0.000 1.020 48 V HN 0.822 nan 8.190 nan 0.000 0.439 49 N N 2.157 120.760 118.700 -0.161 0.000 2.277 49 N HA 0.710 5.437 4.740 -0.023 0.000 0.286 49 N C -1.455 174.073 175.510 0.028 0.000 1.140 49 N CA -0.637 52.382 53.050 -0.052 0.000 0.799 49 N CB 2.160 40.678 38.487 0.052 0.000 1.596 49 N HN 0.783 nan 8.380 nan 0.000 0.473 50 L N 1.999 123.221 121.223 -0.002 0.000 2.296 50 L HA 0.631 4.957 4.340 -0.023 0.000 0.286 50 L C -0.686 176.209 176.870 0.042 0.000 1.023 50 L CA -0.652 54.197 54.840 0.016 0.000 0.812 50 L CB 0.742 42.751 42.059 -0.084 0.000 1.223 50 L HN 0.418 nan 8.230 nan 0.000 0.421 51 I N 2.515 123.120 120.570 0.058 0.000 2.608 51 I HA 0.334 4.490 4.170 -0.023 0.000 0.295 51 I C -0.307 175.850 176.117 0.068 0.000 1.049 51 I CA -0.835 60.508 61.300 0.072 0.000 1.063 51 I CB 2.157 40.199 38.000 0.071 0.000 1.248 51 I HN 0.623 nan 8.210 nan 0.000 0.424 52 N N 4.086 122.833 118.700 0.077 0.000 2.418 52 N HA 0.337 5.063 4.740 -0.023 0.000 0.283 52 N C 0.851 176.385 175.510 0.041 0.000 1.267 52 N CA -0.278 52.811 53.050 0.065 0.000 0.975 52 N CB 0.388 38.919 38.487 0.074 0.000 1.167 52 N HN 0.655 nan 8.380 nan 0.000 0.581 53 A N -0.111 122.725 122.820 0.028 0.000 1.940 53 A HA -0.189 4.117 4.320 -0.023 0.000 0.219 53 A C 1.613 179.185 177.584 -0.019 0.000 1.176 53 A CA 1.469 53.510 52.037 0.006 0.000 0.631 53 A CB -0.768 18.235 19.000 0.004 0.000 0.814 53 A HN 0.744 nan 8.150 nan 0.000 0.446 54 K N -1.167 119.220 120.400 -0.020 0.000 2.525 54 K HA 0.200 4.506 4.320 -0.023 0.000 0.192 54 K C 1.049 177.602 176.600 -0.078 0.000 1.029 54 K CA 0.436 56.680 56.287 -0.073 0.000 1.029 54 K CB -0.241 32.241 32.500 -0.030 0.000 0.814 54 K HN 0.701 nan 8.250 nan 0.000 0.503 55 G N 2.003 110.810 108.800 0.011 0.000 2.148 55 G HA2 -0.211 3.736 3.960 -0.023 0.000 0.254 55 G HA3 -0.211 3.736 3.960 -0.023 0.000 0.254 55 G C -0.552 174.464 174.900 0.193 0.000 0.981 55 G CA 0.014 45.180 45.100 0.109 0.000 0.670 55 G HN 0.300 nan 8.290 nan 0.000 0.528 56 D N 0.080 120.571 120.400 0.152 0.000 2.304 56 D HA 0.414 5.040 4.640 -0.023 0.000 0.250 56 D C 0.602 176.979 176.300 0.128 0.000 1.107 56 D CA -0.171 53.922 54.000 0.154 0.000 0.885 56 D CB 1.865 42.747 40.800 0.136 0.000 1.192 56 D HN 0.062 nan 8.370 nan 0.000 0.436 57 V N 4.197 124.184 119.914 0.121 0.000 2.356 57 V HA 0.027 4.133 4.120 -0.023 0.000 0.258 57 V C 1.723 177.896 176.094 0.131 0.000 1.065 57 V CA -0.164 62.204 62.300 0.114 0.000 0.935 57 V CB 0.401 32.291 31.823 0.112 0.000 1.061 57 V HN 0.471 nan 8.190 nan 0.000 0.484 58 L N 4.400 125.704 121.223 0.134 0.000 2.017 58 L HA -0.006 4.320 4.340 -0.023 0.000 0.208 58 L C 0.659 177.647 176.870 0.197 0.000 1.073 58 L CA 1.481 56.441 54.840 0.200 0.000 0.745 58 L CB -0.080 42.116 42.059 0.228 0.000 0.894 58 L HN 0.478 nan 8.230 nan 0.000 0.432 59 L N -0.924 120.309 121.223 0.016 0.000 2.476 59 L HA 0.380 4.706 4.340 -0.023 0.000 0.269 59 L C -0.766 176.054 176.870 -0.083 0.000 0.965 59 L CA -0.296 54.455 54.840 -0.147 0.000 0.845 59 L CB 1.397 43.142 42.059 -0.523 0.000 1.259 59 L HN -0.034 nan 8.230 nan 0.000 0.403 60 H N 6.263 125.252 119.070 -0.135 0.000 2.476 60 H HA 0.535 5.078 4.556 -0.022 0.000 0.328 60 H C -1.427 173.879 175.328 -0.036 0.000 1.073 60 H CA -0.611 55.395 56.048 -0.070 0.000 1.229 60 H CB 1.542 31.290 29.762 -0.025 0.000 1.432 60 H HN 0.692 nan 8.280 nan 0.000 0.477 61 I N 4.880 125.170 120.570 -0.467 0.000 2.420 61 I HA 0.260 4.416 4.170 -0.023 0.000 0.282 61 I C 0.406 176.286 176.117 -0.396 0.000 1.019 61 I CA -0.644 60.529 61.300 -0.211 0.000 1.130 61 I CB 1.704 39.669 38.000 -0.058 0.000 1.262 61 I HN 0.600 nan 8.210 nan 0.000 0.454 62 G N 6.497 115.107 108.800 -0.317 0.000 2.388 62 G HA2 0.715 4.662 3.960 -0.023 0.000 0.330 62 G HA3 0.715 4.662 3.960 -0.023 0.000 0.330 62 G C -0.947 173.889 174.900 -0.107 0.000 1.142 62 G CA -0.396 44.596 45.100 -0.179 0.000 0.908 62 G HN 0.334 nan 8.290 nan 0.000 0.473 63 I N 1.949 122.455 120.570 -0.107 0.000 2.330 63 I HA 0.405 4.561 4.170 -0.023 0.000 0.289 63 I C -0.034 175.948 176.117 -0.225 0.000 1.001 63 I CA -0.853 60.309 61.300 -0.230 0.000 1.193 63 I CB 1.601 39.482 38.000 -0.198 0.000 1.345 63 I HN 0.176 nan 8.210 nan 0.000 0.461 64 R N 6.627 126.969 120.500 -0.262 0.000 2.396 64 R HA 0.366 4.693 4.340 -0.023 0.000 0.292 64 R C 0.913 177.094 176.300 -0.198 0.000 1.240 64 R CA -0.396 55.591 56.100 -0.189 0.000 1.270 64 R CB 0.602 30.811 30.300 -0.151 0.000 1.108 64 R HN 0.564 nan 8.270 nan 0.000 0.573 65 R N 0.400 120.782 120.500 -0.196 0.000 2.152 65 R HA -0.027 4.299 4.340 -0.023 0.000 0.232 65 R C 1.399 177.624 176.300 -0.125 0.000 1.117 65 R CA 1.261 57.256 56.100 -0.175 0.000 0.981 65 R CB 0.169 30.358 30.300 -0.185 0.000 0.870 65 R HN 0.241 nan 8.270 nan 0.000 0.451 66 R N 0.226 120.660 120.500 -0.109 0.000 2.276 66 R HA -0.006 4.320 4.340 -0.023 0.000 0.196 66 R C 0.737 176.993 176.300 -0.072 0.000 0.961 66 R CA 0.663 56.713 56.100 -0.082 0.000 1.024 66 R CB 0.372 30.629 30.300 -0.072 0.000 0.940 66 R HN 0.317 nan 8.270 nan 0.000 0.480 67 E N -0.100 120.048 120.200 -0.086 0.000 2.562 67 E HA 0.045 4.381 4.350 -0.023 0.000 0.214 67 E C -0.502 176.053 176.600 -0.075 0.000 0.979 67 E CA -0.229 56.128 56.400 -0.072 0.000 1.002 67 E CB 0.349 30.005 29.700 -0.073 0.000 1.048 67 E HN 0.229 nan 8.360 nan 0.000 0.488 68 N N 0.838 119.484 118.700 -0.090 0.000 2.725 68 N HA -0.242 4.485 4.740 -0.023 0.000 0.251 68 N C -1.154 174.299 175.510 -0.095 0.000 1.031 68 N CA 0.205 53.206 53.050 -0.081 0.000 0.720 68 N CB -0.491 37.973 38.487 -0.038 0.000 0.930 68 N HN 0.259 nan 8.380 nan 0.000 0.543 69 A N 0.299 123.018 122.820 -0.170 0.000 2.610 69 A HA 0.723 5.029 4.320 -0.023 0.000 0.291 69 A C -1.364 176.024 177.584 -0.325 0.000 1.086 69 A CA -0.586 51.350 52.037 -0.169 0.000 0.677 69 A CB 0.900 19.838 19.000 -0.103 0.000 1.278 69 A HN 0.180 nan 8.150 nan 0.000 0.414 70 F N 0.250 120.054 119.950 -0.243 0.000 2.450 70 F HA 0.613 5.126 4.527 -0.024 0.000 0.332 70 F C 0.107 175.511 175.800 -0.660 0.000 1.093 70 F CA -0.396 57.335 58.000 -0.449 0.000 1.003 70 F CB 2.321 40.969 39.000 -0.586 0.000 1.151 70 F HN 0.297 nan 8.300 nan 0.000 0.474 71 V N 4.169 123.806 119.914 -0.463 0.000 2.487 71 V HA 0.422 4.528 4.120 -0.023 0.000 0.298 71 V C -0.881 174.970 176.094 -0.405 0.000 1.028 71 V CA -0.860 61.223 62.300 -0.362 0.000 0.860 71 V CB 1.423 33.194 31.823 -0.086 0.000 0.991 71 V HN 0.440 nan 8.190 nan 0.000 0.427 72 F N 3.689 123.655 119.950 0.027 0.000 2.480 72 F HA 0.756 5.268 4.527 -0.024 0.000 0.329 72 F C 0.373 176.215 175.800 0.069 0.000 1.091 72 F CA -0.567 57.396 58.000 -0.061 0.000 0.972 72 F CB 1.815 40.695 39.000 -0.200 0.000 1.150 72 F HN 0.501 nan 8.300 nan 0.000 0.467 73 N N -0.464 118.348 118.700 0.186 0.000 3.261 73 N HA 0.463 5.190 4.740 -0.023 0.000 0.248 73 N C -1.945 173.703 175.510 0.231 0.000 1.498 73 N CA -0.544 52.672 53.050 0.277 0.000 0.884 73 N CB 2.045 40.619 38.487 0.144 0.000 1.428 73 N HN 0.423 nan 8.380 nan 0.000 0.517 74 S N 0.310 116.167 115.700 0.262 0.000 2.536 74 S HA 0.731 5.188 4.470 -0.023 0.000 0.287 74 S C -1.139 173.536 174.600 0.127 0.000 1.101 74 S CA -0.399 57.934 58.200 0.222 0.000 0.950 74 S CB 1.239 64.621 63.200 0.304 0.000 1.056 74 S HN 0.385 nan 8.310 nan 0.000 0.481 75 I N 3.101 123.727 120.570 0.094 0.000 2.476 75 I HA 0.380 4.537 4.170 -0.023 0.000 0.281 75 I C -2.715 173.443 176.117 0.068 0.000 1.040 75 I CA -2.140 59.189 61.300 0.049 0.000 1.094 75 I CB 1.222 39.218 38.000 -0.006 0.000 1.219 75 I HN 0.278 nan 8.210 nan 0.000 0.450 76 P HA -0.028 nan 4.420 nan 0.000 0.268 76 P C -0.615 176.737 177.300 0.085 0.000 1.205 76 P CA -0.122 63.033 63.100 0.091 0.000 0.771 76 P CB 0.230 31.974 31.700 0.074 0.000 0.858 77 Y N 2.701 123.020 120.300 0.033 0.000 2.881 77 Y HA 0.109 4.645 4.550 -0.023 0.000 0.335 77 Y C 1.637 177.549 175.900 0.020 0.000 1.263 77 Y CA 1.632 59.747 58.100 0.026 0.000 1.572 77 Y CB -0.603 37.873 38.460 0.026 0.000 1.237 77 Y HN 0.820 nan 8.280 nan 0.000 0.568 78 G N 3.811 112.143 108.800 -0.779 0.000 2.180 78 G HA2 -0.299 3.647 3.960 -0.023 0.000 0.263 78 G HA3 -0.299 3.647 3.960 -0.023 0.000 0.263 78 G C 0.018 174.773 174.900 -0.241 0.000 0.989 78 G CA 0.594 45.338 45.100 -0.593 0.000 0.692 78 G HN 0.678 nan 8.290 nan 0.000 0.526 79 E N -0.416 119.698 120.200 -0.143 0.000 2.334 79 E HA 0.641 4.977 4.350 -0.023 0.000 0.256 79 E C 0.565 177.130 176.600 -0.059 0.000 0.958 79 E CA -0.298 56.061 56.400 -0.069 0.000 0.821 79 E CB 1.214 30.901 29.700 -0.022 0.000 1.269 79 E HN 0.373 nan 8.360 nan 0.000 0.413 80 S N -0.002 115.675 115.700 -0.037 0.000 2.645 80 S HA 0.283 4.740 4.470 -0.023 0.000 0.266 80 S C 0.303 174.888 174.600 -0.025 0.000 1.258 80 S CA -0.944 57.235 58.200 -0.036 0.000 0.990 80 S CB 0.618 63.802 63.200 -0.027 0.000 0.967 80 S HN 0.569 nan 8.310 nan 0.000 0.556 81 R N 0.129 120.608 120.500 -0.035 0.000 2.784 81 R HA 0.503 4.829 4.340 -0.023 0.000 0.266 81 R C 0.662 176.968 176.300 0.009 0.000 1.044 81 R CA -0.254 55.829 56.100 -0.028 0.000 1.151 81 R CB -0.491 29.772 30.300 -0.061 0.000 1.037 81 R HN 0.726 nan 8.270 nan 0.000 0.478 82 G N 0.754 109.578 108.800 0.041 0.000 2.532 82 G HA2 0.387 4.334 3.960 -0.023 0.000 0.291 82 G HA3 0.387 4.334 3.960 -0.023 0.000 0.291 82 G C -2.225 172.716 174.900 0.069 0.000 1.349 82 G CA -1.621 43.519 45.100 0.066 0.000 1.038 82 G HN 0.620 nan 8.290 nan 0.000 0.518 83 P HA 0.131 nan 4.420 nan 0.000 0.268 83 P C -0.538 176.831 177.300 0.115 0.000 1.205 83 P CA 0.184 63.330 63.100 0.078 0.000 0.771 83 P CB 1.133 32.878 31.700 0.075 0.000 0.858 84 E N 1.577 121.834 120.200 0.095 0.000 2.301 84 E HA 0.189 4.526 4.350 -0.023 0.000 0.275 84 E C -0.219 176.467 176.600 0.144 0.000 1.030 84 E CA -0.349 56.121 56.400 0.116 0.000 0.852 84 E CB 0.830 30.563 29.700 0.055 0.000 1.060 84 E HN 0.411 nan 8.360 nan 0.000 0.401 85 E N 3.000 123.327 120.200 0.212 0.000 2.145 85 E HA 0.309 4.646 4.350 -0.023 0.000 0.262 85 E C -0.668 175.970 176.600 0.064 0.000 0.883 85 E CA -0.390 56.142 56.400 0.220 0.000 0.748 85 E CB 1.523 31.480 29.700 0.429 0.000 1.140 85 E HN 0.190 nan 8.360 nan 0.000 0.417 86 R N 2.402 122.898 120.500 -0.007 0.000 2.778 86 R HA 0.679 5.005 4.340 -0.023 0.000 0.277 86 R C -0.160 176.106 176.300 -0.055 0.000 0.977 86 R CA -0.732 55.302 56.100 -0.110 0.000 0.950 86 R CB 1.724 31.992 30.300 -0.054 0.000 1.165 86 R HN 0.533 nan 8.270 nan 0.000 0.474 87 I N -2.068 118.479 120.570 -0.039 0.000 2.994 87 I HA 0.619 4.775 4.170 -0.023 0.000 0.306 87 I C -2.801 173.401 176.117 0.141 0.000 1.195 87 I CA -3.216 58.138 61.300 0.090 0.000 1.001 87 I CB 2.611 40.704 38.000 0.155 0.000 1.244 87 I HN 0.294 nan 8.210 nan 0.000 0.437 88 P HA 0.086 nan 4.420 nan 0.000 0.269 88 P C 0.183 177.619 177.300 0.226 0.000 1.209 88 P CA -0.292 62.884 63.100 0.127 0.000 0.776 88 P CB 0.788 32.549 31.700 0.102 0.000 0.876 89 L N 2.759 124.034 121.223 0.086 0.000 2.162 89 L HA 0.036 4.362 4.340 -0.023 0.000 0.205 89 L C 0.820 177.781 176.870 0.153 0.000 1.086 89 L CA 1.081 55.926 54.840 0.009 0.000 0.778 89 L CB -1.105 40.799 42.059 -0.258 0.000 0.928 89 L HN 0.415 nan 8.230 nan 0.000 0.446 90 E N -0.450 119.807 120.200 0.094 0.000 2.437 90 E HA 0.245 4.581 4.350 -0.023 0.000 0.263 90 E C 0.908 177.580 176.600 0.122 0.000 1.030 90 E CA 0.356 56.814 56.400 0.097 0.000 0.934 90 E CB -0.153 29.583 29.700 0.061 0.000 0.943 90 E HN 0.383 nan 8.360 nan 0.000 0.444 91 G N 2.329 111.197 108.800 0.113 0.000 2.155 91 G HA2 -0.374 3.572 3.960 -0.023 0.000 0.257 91 G HA3 -0.374 3.572 3.960 -0.023 0.000 0.257 91 G C 0.665 175.623 174.900 0.096 0.000 0.983 91 G CA 0.982 46.140 45.100 0.098 0.000 0.676 91 G HN 0.871 nan 8.290 nan 0.000 0.528 92 T N -3.340 111.290 114.554 0.127 0.000 3.348 92 T HA 0.355 4.691 4.350 -0.023 0.000 0.233 92 T C 1.869 176.570 174.700 0.002 0.000 0.960 92 T CA 1.051 63.172 62.100 0.034 0.000 1.343 92 T CB -0.170 68.717 68.868 0.032 0.000 1.068 92 T HN 0.131 nan 8.240 nan 0.000 0.410 93 F N 2.564 122.618 119.950 0.174 0.000 2.259 93 F HA 0.313 4.825 4.527 -0.026 0.000 0.298 93 F C 2.367 178.223 175.800 0.093 0.000 1.088 93 F CA 0.769 58.852 58.000 0.138 0.000 1.358 93 F CB -0.860 38.236 39.000 0.161 0.000 1.040 93 F HN 0.703 nan 8.300 nan 0.000 0.505 94 G N 1.243 110.202 108.800 0.266 0.000 2.596 94 G HA2 -0.424 3.522 3.960 -0.023 0.000 0.304 94 G HA3 -0.424 3.522 3.960 -0.023 0.000 0.304 94 G C 0.300 175.290 174.900 0.150 0.000 1.189 94 G CA 0.745 45.943 45.100 0.163 0.000 0.986 94 G HN 0.430 nan 8.290 nan 0.000 0.548 95 D N -0.211 120.261 120.400 0.119 0.000 2.582 95 D HA 0.197 4.824 4.640 -0.023 0.000 0.246 95 D C 0.771 177.127 176.300 0.092 0.000 1.334 95 D CA 0.170 54.225 54.000 0.091 0.000 0.805 95 D CB -0.185 40.651 40.800 0.060 0.000 1.087 95 D HN 0.744 nan 8.370 nan 0.000 0.499 96 R N 1.099 121.670 120.500 0.119 0.000 2.522 96 R HA 0.159 4.485 4.340 -0.023 0.000 0.284 96 R C 0.900 177.264 176.300 0.106 0.000 1.032 96 R CA -0.117 56.048 56.100 0.109 0.000 1.049 96 R CB 0.589 30.963 30.300 0.124 0.000 0.956 96 R HN -0.059 nan 8.270 nan 0.000 0.422 97 R N 1.265 121.813 120.500 0.081 0.000 2.148 97 R HA -0.086 4.240 4.340 -0.023 0.000 0.227 97 R C -0.111 176.236 176.300 0.079 0.000 1.103 97 R CA 1.601 57.743 56.100 0.070 0.000 0.983 97 R CB 0.118 30.450 30.300 0.053 0.000 0.874 97 R HN 0.691 nan 8.270 nan 0.000 0.451 98 D N 0.343 120.795 120.400 0.086 0.000 2.483 98 D HA 0.171 4.797 4.640 -0.023 0.000 0.281 98 D C -2.597 173.754 176.300 0.086 0.000 1.174 98 D CA -2.307 51.741 54.000 0.079 0.000 0.938 98 D CB 0.893 41.735 40.800 0.070 0.000 1.002 98 D HN -0.035 nan 8.370 nan 0.000 0.501 99 P HA 0.180 nan 4.420 nan 0.000 0.272 99 P C -0.274 177.038 177.300 0.019 0.000 1.240 99 P CA -0.237 62.969 63.100 0.177 0.000 0.791 99 P CB 1.048 32.964 31.700 0.360 0.000 0.978 100 S N -0.238 115.449 115.700 -0.022 0.000 2.537 100 S HA 0.649 5.105 4.470 -0.023 0.000 0.270 100 S C -0.857 173.648 174.600 -0.159 0.000 1.142 100 S CA -0.861 57.238 58.200 -0.169 0.000 0.870 100 S CB 0.850 63.850 63.200 -0.334 0.000 1.112 100 S HN 0.286 nan 8.310 nan 0.000 0.466 101 I N 2.276 122.782 120.570 -0.107 0.000 2.382 101 I HA 0.381 4.538 4.170 -0.023 0.000 0.286 101 I C -0.523 175.608 176.117 0.023 0.000 1.002 101 I CA -0.330 60.932 61.300 -0.063 0.000 1.135 101 I CB 2.009 39.974 38.000 -0.058 0.000 1.288 101 I HN 0.659 nan 8.210 nan 0.000 0.448 102 T N 6.940 121.465 114.554 -0.048 0.000 2.823 102 T HA 0.637 4.974 4.350 -0.023 0.000 0.279 102 T C -0.318 174.406 174.700 0.041 0.000 0.998 102 T CA -0.353 61.755 62.100 0.015 0.000 0.994 102 T CB 1.553 70.428 68.868 0.012 0.000 0.960 102 T HN 0.167 nan 8.240 nan 0.000 0.448 103 I N 3.530 124.147 120.570 0.080 0.000 2.389 103 I HA 0.430 4.586 4.170 -0.023 0.000 0.288 103 I C -0.851 175.381 176.117 0.192 0.000 0.999 103 I CA -0.697 60.659 61.300 0.094 0.000 1.129 103 I CB 1.202 39.223 38.000 0.035 0.000 1.288 103 I HN 0.464 nan 8.210 nan 0.000 0.444 104 F N 6.378 126.340 119.950 0.020 0.000 2.411 104 F HA 0.392 4.908 4.527 -0.018 0.000 0.352 104 F C 0.164 175.898 175.800 -0.111 0.000 1.123 104 F CA -1.382 56.588 58.000 -0.051 0.000 1.044 104 F CB 0.727 39.707 39.000 -0.033 0.000 1.135 104 F HN 0.511 nan 8.300 nan 0.000 0.461 105 D N 5.575 125.917 120.400 -0.096 0.000 2.350 105 D HA 0.122 4.749 4.640 -0.023 0.000 0.249 105 D C -0.757 175.061 176.300 -0.803 0.000 1.119 105 D CA 0.343 54.200 54.000 -0.239 0.000 0.886 105 D CB 0.524 41.330 40.800 0.010 0.000 1.195 105 D HN 0.576 nan 8.370 nan 0.000 0.437 106 H N 2.272 121.157 119.070 -0.309 0.000 2.834 106 H HA 0.228 4.770 4.556 -0.023 0.000 0.369 106 H C -1.705 173.487 175.328 -0.227 0.000 1.174 106 H CA -1.610 54.260 56.048 -0.298 0.000 1.165 106 H CB 1.702 31.305 29.762 -0.266 0.000 1.820 106 H HN 0.218 nan 8.280 nan 0.000 0.558 107 P HA -0.152 nan 4.420 nan 0.000 0.216 107 P C 0.706 177.948 177.300 -0.097 0.000 1.150 107 P CA 1.700 64.759 63.100 -0.069 0.000 0.837 107 P CB 0.315 31.988 31.700 -0.045 0.000 0.786 108 D N -2.282 118.059 120.400 -0.099 0.000 2.500 108 D HA 0.058 4.684 4.640 -0.023 0.000 0.217 108 D C 0.527 176.743 176.300 -0.140 0.000 1.159 108 D CA -0.135 53.797 54.000 -0.113 0.000 0.828 108 D CB 0.229 40.975 40.800 -0.090 0.000 1.039 108 D HN 0.245 nan 8.370 nan 0.000 0.512 109 R N -1.664 118.742 120.500 -0.158 0.000 2.733 109 R HA 0.503 4.829 4.340 -0.023 0.000 0.272 109 R C -1.783 174.439 176.300 -0.130 0.000 1.029 109 R CA -0.904 55.125 56.100 -0.118 0.000 0.888 109 R CB 0.448 30.747 30.300 -0.002 0.000 1.251 109 R HN -0.185 nan 8.270 nan 0.000 0.464 110 Y N 0.470 120.880 120.300 0.184 0.000 2.377 110 Y HA 0.321 4.857 4.550 -0.023 0.000 0.339 110 Y C 0.024 175.969 175.900 0.075 0.000 1.011 110 Y CA -0.632 57.547 58.100 0.131 0.000 1.093 110 Y CB 2.197 40.714 38.460 0.094 0.000 1.201 110 Y HN 0.515 nan 8.280 nan 0.000 0.455 111 Q N 4.024 123.960 119.800 0.227 0.000 2.290 111 Q HA 0.574 4.901 4.340 -0.023 0.000 0.259 111 Q C -1.452 174.493 176.000 -0.091 0.000 0.941 111 Q CA -0.408 55.316 55.803 -0.130 0.000 0.912 111 Q CB 0.775 29.555 28.738 0.069 0.000 1.244 111 Q HN 0.729 nan 8.270 nan 0.000 0.441 112 I N 4.944 125.367 120.570 -0.247 0.000 2.378 112 I HA 0.374 4.531 4.170 -0.023 0.000 0.291 112 I C -0.403 175.595 176.117 -0.198 0.000 0.992 112 I CA -0.628 60.551 61.300 -0.201 0.000 1.154 112 I CB 1.562 39.362 38.000 -0.334 0.000 1.315 112 I HN 0.583 nan 8.210 nan 0.000 0.448 113 M N 6.476 125.990 119.600 -0.142 0.000 2.535 113 M HA 0.576 5.042 4.480 -0.023 0.000 0.314 113 M C -1.033 175.138 176.300 -0.215 0.000 1.153 113 M CA -0.791 54.422 55.300 -0.144 0.000 0.924 113 M CB 2.852 35.420 32.600 -0.054 0.000 1.710 113 M HN 0.271 nan 8.290 nan 0.000 0.451 114 I N 2.469 122.880 120.570 -0.265 0.000 2.389 114 I HA 0.242 4.398 4.170 -0.023 0.000 0.288 114 I C -0.439 175.516 176.117 -0.270 0.000 0.999 114 I CA -0.139 60.942 61.300 -0.365 0.000 1.129 114 I CB 1.282 38.938 38.000 -0.574 0.000 1.288 114 I HN 0.767 nan 8.210 nan 0.000 0.444 115 D N 6.187 126.408 120.400 -0.299 0.000 2.772 115 D HA -0.270 4.357 4.640 -0.023 0.000 0.233 115 D C 0.108 176.324 176.300 -0.141 0.000 1.143 115 D CA 0.914 54.760 54.000 -0.257 0.000 0.700 115 D CB -1.453 39.321 40.800 -0.042 0.000 1.076 115 D HN 0.647 nan 8.370 nan 0.000 0.430 116 Y N -3.393 116.893 120.300 -0.024 0.000 4.798 116 Y HA -0.335 4.201 4.550 -0.023 0.000 0.237 116 Y C 1.107 176.995 175.900 -0.020 0.000 1.017 116 Y CA 1.386 59.473 58.100 -0.021 0.000 2.010 116 Y CB -1.835 36.618 38.460 -0.011 0.000 1.582 116 Y HN 0.363 nan 8.280 nan 0.000 0.621 117 K N 1.267 121.696 120.400 0.048 0.000 2.265 117 K HA 0.477 4.783 4.320 -0.023 0.000 0.267 117 K C -0.142 176.443 176.600 -0.026 0.000 0.994 117 K CA -0.370 55.933 56.287 0.026 0.000 0.860 117 K CB 1.021 33.528 32.500 0.011 0.000 1.099 117 K HN 0.033 nan 8.250 nan 0.000 0.448 118 T N 3.223 117.773 114.554 -0.008 0.000 2.867 118 T HA 0.021 4.358 4.350 -0.023 0.000 0.297 118 T C 1.160 175.821 174.700 -0.065 0.000 0.989 118 T CA -0.258 61.803 62.100 -0.064 0.000 1.159 118 T CB 0.751 69.587 68.868 -0.053 0.000 0.928 118 T HN 0.554 nan 8.240 nan 0.000 0.538 119 V N 1.104 120.950 119.914 -0.113 0.000 3.570 119 V HA 0.506 4.612 4.120 -0.023 0.000 0.257 119 V C -0.171 175.975 176.094 0.086 0.000 1.272 119 V CA 0.088 62.361 62.300 -0.046 0.000 1.079 119 V CB -0.418 31.315 31.823 -0.151 0.000 0.829 119 V HN 0.744 nan 8.190 nan 0.000 0.454 120 Y N -0.618 119.547 120.300 -0.225 0.000 2.573 120 Y HA 0.627 5.163 4.550 -0.024 0.000 0.328 120 Y C -2.041 173.669 175.900 -0.317 0.000 1.170 120 Y CA -1.617 56.379 58.100 -0.172 0.000 1.078 120 Y CB 1.660 39.996 38.460 -0.207 0.000 1.341 120 Y HN 0.098 nan 8.280 nan 0.000 0.459 121 Y N 4.923 124.901 120.300 -0.537 0.000 2.356 121 Y HA 0.372 4.909 4.550 -0.022 0.000 0.334 121 Y C -1.205 174.500 175.900 -0.325 0.000 0.958 121 Y CA -0.748 57.166 58.100 -0.310 0.000 1.196 121 Y CB 1.158 39.449 38.460 -0.282 0.000 1.137 121 Y HN 0.545 nan 8.280 nan 0.000 0.485 122 Y N 4.762 125.062 120.300 -0.000 0.000 2.342 122 Y HA 0.325 4.862 4.550 -0.022 0.000 0.338 122 Y C 0.048 176.020 175.900 0.121 0.000 0.965 122 Y CA -1.308 56.879 58.100 0.144 0.000 1.159 122 Y CB 0.684 39.250 38.460 0.176 0.000 1.157 122 Y HN 0.508 nan 8.280 nan 0.000 0.486 123 K N 6.527 126.771 120.400 -0.260 0.000 2.416 123 K HA 0.100 4.407 4.320 -0.023 0.000 0.283 123 K C -0.454 175.981 176.600 -0.276 0.000 1.037 123 K CA -0.260 55.888 56.287 -0.233 0.000 0.995 123 K CB 0.447 32.820 32.500 -0.213 0.000 0.938 123 K HN 0.711 nan 8.250 nan 0.000 0.475 124 K N 3.411 123.752 120.400 -0.098 0.000 2.414 124 K HA -0.032 4.274 4.320 -0.023 0.000 0.272 124 K C 0.768 177.370 176.600 0.004 0.000 0.993 124 K CA 0.403 56.698 56.287 0.013 0.000 0.964 124 K CB 0.654 33.107 32.500 -0.079 0.000 0.925 124 K HN 0.638 nan 8.250 nan 0.000 0.487 125 R N 1.056 121.620 120.500 0.107 0.000 2.492 125 R HA 0.233 4.559 4.340 -0.023 0.000 0.219 125 R C 0.089 176.445 176.300 0.092 0.000 0.886 125 R CA -0.042 56.104 56.100 0.075 0.000 1.003 125 R CB 0.438 30.803 30.300 0.109 0.000 1.345 125 R HN 0.365 nan 8.270 nan 0.000 0.631 126 L N 1.263 122.566 121.223 0.133 0.000 2.330 126 L HA 0.409 4.735 4.340 -0.023 0.000 0.271 126 L C -0.149 176.781 176.870 0.099 0.000 1.013 126 L CA -0.856 54.052 54.840 0.114 0.000 0.816 126 L CB 2.025 44.166 42.059 0.137 0.000 1.287 126 L HN -0.028 nan 8.230 nan 0.000 0.435 127 E N 0.508 120.754 120.200 0.076 0.000 2.345 127 E HA 0.601 4.937 4.350 -0.023 0.000 0.259 127 E C -0.087 176.556 176.600 0.072 0.000 1.117 127 E CA -0.156 56.281 56.400 0.062 0.000 0.913 127 E CB 1.337 31.064 29.700 0.044 0.000 1.057 127 E HN 0.795 nan 8.360 nan 0.000 0.432 128 G N 0.966 109.804 108.800 0.063 0.000 2.650 128 G HA2 -0.161 3.785 3.960 -0.023 0.000 0.686 128 G HA3 -0.161 3.785 3.960 -0.023 0.000 0.686 128 G C -0.935 174.016 174.900 0.084 0.000 1.205 128 G CA -0.988 44.151 45.100 0.066 0.000 0.781 128 G HN 0.386 nan 8.290 nan 0.000 0.648 129 R N -0.480 120.065 120.500 0.076 0.000 2.459 129 R HA 0.518 4.844 4.340 -0.023 0.000 0.281 129 R C 0.812 177.169 176.300 0.095 0.000 1.050 129 R CA -0.153 56.002 56.100 0.091 0.000 1.055 129 R CB 1.444 31.792 30.300 0.079 0.000 1.045 129 R HN 0.797 nan 8.270 nan 0.000 0.495 130 C N 2.651 122.020 119.300 0.115 0.000 2.648 130 C HA 0.054 4.500 4.460 -0.023 0.000 0.415 130 C C 0.949 175.973 174.990 0.057 0.000 1.366 130 C CA 0.211 59.283 59.018 0.090 0.000 1.756 130 C CB -0.759 27.036 27.740 0.092 0.000 2.549 130 C HN 0.837 nan 8.230 nan 0.000 0.597 131 E N 2.459 122.681 120.200 0.038 0.000 2.541 131 E HA 0.167 4.503 4.350 -0.023 0.000 0.219 131 E C -0.154 176.439 176.600 -0.012 0.000 0.922 131 E CA 0.176 56.586 56.400 0.018 0.000 1.095 131 E CB 0.549 30.262 29.700 0.022 0.000 1.112 131 E HN 0.691 nan 8.360 nan 0.000 0.516 132 K N 0.685 121.080 120.400 -0.008 0.000 2.536 132 K HA 0.514 4.821 4.320 -0.023 0.000 0.269 132 K C -1.115 175.481 176.600 -0.006 0.000 0.965 132 K CA -0.856 55.415 56.287 -0.026 0.000 0.860 132 K CB 3.129 35.632 32.500 0.005 0.000 1.423 132 K HN -0.087 nan 8.250 nan 0.000 0.438 133 V N -1.851 118.058 119.914 -0.009 0.000 2.925 133 V HA 0.844 4.951 4.120 -0.023 0.000 0.311 133 V C -0.702 175.454 176.094 0.103 0.000 1.104 133 V CA -0.606 61.741 62.300 0.078 0.000 0.954 133 V CB 1.641 33.533 31.823 0.114 0.000 1.022 133 V HN 0.939 nan 8.190 nan 0.000 0.427 134 S N 2.462 118.247 115.700 0.142 0.000 2.661 134 S HA 0.860 5.316 4.470 -0.023 0.000 0.285 134 S C -1.472 173.245 174.600 0.195 0.000 1.138 134 S CA -0.664 57.621 58.200 0.142 0.000 0.855 134 S CB 2.311 65.571 63.200 0.100 0.000 1.136 134 S HN 1.839 nan 8.310 nan 0.000 0.484 135 Y N 1.059 121.374 120.300 0.024 0.000 2.307 135 Y HA 0.637 5.175 4.550 -0.021 0.000 0.323 135 Y C -1.436 174.472 175.900 0.012 0.000 1.100 135 Y CA -1.120 56.983 58.100 0.004 0.000 1.140 135 Y CB 0.889 39.373 38.460 0.040 0.000 1.159 135 Y HN 0.803 nan 8.280 nan 0.000 0.436 136 K N 6.129 126.509 120.400 -0.033 0.000 2.433 136 K HA 0.658 4.964 4.320 -0.023 0.000 0.252 136 K C -1.545 174.964 176.600 -0.152 0.000 1.015 136 K CA -0.952 55.266 56.287 -0.114 0.000 0.860 136 K CB 3.252 35.749 32.500 -0.005 0.000 1.359 136 K HN 0.808 nan 8.250 nan 0.000 0.452 137 I N 0.798 121.286 120.570 -0.137 0.000 2.841 137 I HA 0.255 4.411 4.170 -0.023 0.000 0.298 137 I C -1.190 174.880 176.117 -0.078 0.000 1.304 137 I CA -0.772 60.458 61.300 -0.116 0.000 1.019 137 I CB 2.109 40.008 38.000 -0.168 0.000 1.282 137 I HN 0.406 nan 8.210 nan 0.000 0.432 138 N N 4.988 123.652 118.700 -0.060 0.000 2.454 138 N HA 0.012 4.738 4.740 -0.023 0.000 0.254 138 N C -0.436 175.041 175.510 -0.055 0.000 1.228 138 N CA 0.123 53.143 53.050 -0.050 0.000 0.900 138 N CB 0.468 38.929 38.487 -0.044 0.000 1.089 138 N HN 0.572 nan 8.380 nan 0.000 0.449 139 E N 0.640 120.812 120.200 -0.046 0.000 2.708 139 E HA -0.073 4.263 4.350 -0.023 0.000 0.260 139 E C 0.740 177.314 176.600 -0.044 0.000 0.937 139 E CA 0.794 57.168 56.400 -0.043 0.000 0.953 139 E CB -0.085 29.594 29.700 -0.035 0.000 0.915 139 E HN 0.774 nan 8.360 nan 0.000 0.487 140 G N 3.326 112.100 108.800 -0.045 0.000 2.166 140 G HA2 -0.329 3.617 3.960 -0.023 0.000 0.260 140 G HA3 -0.329 3.617 3.960 -0.023 0.000 0.260 140 G C 0.040 174.910 174.900 -0.050 0.000 0.986 140 G CA 0.772 45.846 45.100 -0.043 0.000 0.683 140 G HN 0.593 nan 8.290 nan 0.000 0.527 141 Q N -0.131 119.633 119.800 -0.060 0.000 2.240 141 Q HA 0.656 4.982 4.340 -0.023 0.000 0.260 141 Q C 0.270 176.225 176.000 -0.075 0.000 1.018 141 Q CA -0.113 55.649 55.803 -0.068 0.000 0.898 141 Q CB 1.457 30.150 28.738 -0.076 0.000 1.301 141 Q HN 0.437 nan 8.270 nan 0.000 0.469 142 T N -1.336 113.170 114.554 -0.079 0.000 2.859 142 T HA 0.592 4.929 4.350 -0.023 0.000 0.281 142 T C -2.492 172.146 174.700 -0.103 0.000 1.005 142 T CA -2.027 60.026 62.100 -0.079 0.000 1.025 142 T CB 1.400 70.228 68.868 -0.067 0.000 0.977 142 T HN 0.298 nan 8.240 nan 0.000 0.458 143 P HA 0.341 nan 4.420 nan 0.000 0.278 143 P C -2.184 174.992 177.300 -0.207 0.000 1.258 143 P CA -1.801 61.224 63.100 -0.125 0.000 0.811 143 P CB 0.648 32.335 31.700 -0.021 0.000 1.063 144 P HA 0.148 nan 4.420 nan 0.000 0.245 144 P C -0.113 176.793 177.300 -0.657 0.000 1.206 144 P CA 0.688 63.422 63.100 -0.609 0.000 0.781 144 P CB 0.156 31.312 31.700 -0.908 0.000 0.994 145 F N -0.142 119.788 119.950 -0.034 0.000 2.671 145 F HA 0.380 4.894 4.527 -0.022 0.000 0.373 145 F C 1.294 177.126 175.800 0.053 0.000 1.122 145 F CA -1.205 56.786 58.000 -0.015 0.000 1.082 145 F CB 0.354 39.348 39.000 -0.010 0.000 1.399 145 F HN -0.361 nan 8.300 nan 0.000 0.509 146 S N -0.374 115.496 115.700 0.283 0.000 2.584 146 S HA 0.022 4.478 4.470 -0.023 0.000 0.270 146 S C 0.346 175.109 174.600 0.271 0.000 1.346 146 S CA -0.331 57.984 58.200 0.192 0.000 1.018 146 S CB 0.671 63.953 63.200 0.137 0.000 0.899 146 S HN 0.668 nan 8.310 nan 0.000 0.542 147 D N -0.225 120.294 120.400 0.198 0.000 2.378 147 D HA 0.038 4.664 4.640 -0.023 0.000 0.227 147 D C 0.075 176.533 176.300 0.264 0.000 1.012 147 D CA 0.052 54.175 54.000 0.206 0.000 0.905 147 D CB -0.395 40.456 40.800 0.085 0.000 0.895 147 D HN 0.276 nan 8.370 nan 0.000 0.532 148 V N 0.410 120.469 119.914 0.241 0.000 2.808 148 V HA 0.384 4.490 4.120 -0.023 0.000 0.308 148 V C -0.503 175.663 176.094 0.120 0.000 1.099 148 V CA -0.910 61.504 62.300 0.190 0.000 0.920 148 V CB 2.291 34.189 31.823 0.124 0.000 1.014 148 V HN 0.042 nan 8.190 nan 0.000 0.425 149 L N 2.822 124.070 121.223 0.042 0.000 2.354 149 L HA 0.829 5.155 4.340 -0.023 0.000 0.269 149 L C 0.606 177.439 176.870 -0.062 0.000 1.005 149 L CA -0.708 54.096 54.840 -0.061 0.000 0.819 149 L CB 2.138 44.062 42.059 -0.225 0.000 1.311 149 L HN 0.772 nan 8.230 nan 0.000 0.423 150 G N 1.296 110.075 108.800 -0.035 0.000 2.319 150 G HA2 0.520 4.466 3.960 -0.023 0.000 0.308 150 G HA3 0.520 4.466 3.960 -0.023 0.000 0.308 150 G C -0.773 173.991 174.900 -0.227 0.000 1.117 150 G CA -0.233 44.807 45.100 -0.100 0.000 0.903 150 G HN 0.256 nan 8.290 nan 0.000 0.436 151 V N 2.736 122.363 119.914 -0.478 0.000 2.384 151 V HA 0.458 4.564 4.120 -0.023 0.000 0.287 151 V C 0.140 176.042 176.094 -0.319 0.000 1.020 151 V CA -0.514 61.520 62.300 -0.443 0.000 0.850 151 V CB 1.552 33.064 31.823 -0.519 0.000 0.987 151 V HN 0.735 nan 8.190 nan 0.000 0.436 152 T N 4.621 119.063 114.554 -0.186 0.000 2.779 152 T HA 0.559 4.896 4.350 -0.023 0.000 0.280 152 T C -0.306 174.338 174.700 -0.093 0.000 0.987 152 T CA -0.379 61.698 62.100 -0.038 0.000 0.966 152 T CB 1.667 70.575 68.868 0.067 0.000 0.933 152 T HN 0.316 nan 8.240 nan 0.000 0.442 153 V N 6.054 125.944 119.914 -0.041 0.000 2.398 153 V HA 0.725 4.831 4.120 -0.023 0.000 0.286 153 V C -0.004 176.033 176.094 -0.095 0.000 1.026 153 V CA -0.617 61.630 62.300 -0.089 0.000 0.868 153 V CB 0.789 32.602 31.823 -0.017 0.000 0.982 153 V HN 0.788 nan 8.190 nan 0.000 0.443 154 L N 2.754 123.840 121.223 -0.228 0.000 2.630 154 L HA 0.788 5.114 4.340 -0.023 0.000 0.258 154 L C -1.938 174.645 176.870 -0.479 0.000 1.072 154 L CA -1.047 53.678 54.840 -0.191 0.000 0.885 154 L CB 2.265 44.276 42.059 -0.080 0.000 1.502 154 L HN 0.430 nan 8.230 nan 0.000 0.406 155 Y N -0.343 119.973 120.300 0.026 0.000 2.524 155 Y HA 0.500 5.036 4.550 -0.023 0.000 0.344 155 Y C -0.318 175.615 175.900 0.055 0.000 1.012 155 Y CA -0.467 57.677 58.100 0.074 0.000 1.068 155 Y CB 1.922 40.435 38.460 0.088 0.000 1.249 155 Y HN 0.488 nan 8.280 nan 0.000 0.468 156 F N 2.638 122.634 119.950 0.076 0.000 2.623 156 F HA 0.235 4.752 4.527 -0.017 0.000 0.383 156 F C 0.996 176.818 175.800 0.037 0.000 1.077 156 F CA 1.211 59.207 58.000 -0.007 0.000 1.268 156 F CB -0.211 38.786 39.000 -0.004 0.000 1.053 156 F HN 0.860 nan 8.300 nan 0.000 0.571 157 A N 3.931 126.414 122.820 -0.562 0.000 5.479 157 A HA -0.361 3.945 4.320 -0.023 0.000 0.301 157 A C 0.086 177.611 177.584 -0.099 0.000 1.961 157 A CA 1.398 53.238 52.037 -0.327 0.000 0.716 157 A CB -1.604 17.259 19.000 -0.227 0.000 1.266 157 A HN 0.972 nan 8.150 nan 0.000 0.372 158 N N 0.000 118.679 118.700 -0.035 0.000 1.763 158 N HA 0.000 4.726 4.740 -0.023 0.000 0.220 158 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 158 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667