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 2c9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYPSIKETMR VQLSMEGSVN YHAFKCTGKG EGKPYEGTQS LNITITEGGP DATA SEQUENCE LPFAFDILSH AFXXXIKVFA KYPKEIPDFF KQSLPGGFSW ERVSTYEDGG DATA SEQUENCE VLSATQETSL QGDCIICKVK VLGTNFPANG PVMQKKTCGW EPSTETVIPR DATA SEQUENCE DGGLLLRDTP ALMLADGGHL SCFMETTYKS KKEVKLPELH FHHLRMEKLN DATA SEQUENCE ISDDWKTVEQ HESVVASYSQ VPSKLGHN 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 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 Y N 1.149 121.572 120.300 0.205 0.000 2.336 2 Y HA 0.354 4.948 4.550 0.073 0.000 0.331 2 Y C -1.842 174.103 175.900 0.074 0.000 1.211 2 Y CA -1.244 56.912 58.100 0.093 0.000 1.346 2 Y CB 0.237 38.719 38.460 0.036 0.000 1.271 2 Y HN 0.311 nan 8.280 nan 0.000 0.538 3 P HA -0.076 nan 4.420 nan 0.000 0.261 3 P C 0.270 177.633 177.300 0.104 0.000 1.183 3 P CA 1.319 64.484 63.100 0.108 0.000 0.761 3 P CB 0.494 32.240 31.700 0.076 0.000 0.785 4 S N 1.391 117.143 115.700 0.087 0.000 3.270 4 S HA -0.167 4.347 4.470 0.072 0.000 0.293 4 S C 0.214 174.865 174.600 0.084 0.000 1.278 4 S CA 0.644 58.888 58.200 0.073 0.000 1.038 4 S CB -2.309 60.921 63.200 0.050 0.000 1.218 4 S HN 0.362 nan 8.310 nan 0.000 0.659 5 I N 1.914 122.561 120.570 0.129 0.000 2.307 5 I HA 0.467 4.681 4.170 0.072 0.000 0.289 5 I C 0.706 176.975 176.117 0.254 0.000 1.021 5 I CA -0.487 60.891 61.300 0.129 0.000 1.224 5 I CB 0.899 38.942 38.000 0.072 0.000 1.376 5 I HN 0.243 nan 8.210 nan 0.000 0.470 6 K N 4.011 124.529 120.400 0.197 0.000 2.109 6 K HA 0.276 4.639 4.320 0.072 0.000 0.243 6 K C 0.825 177.616 176.600 0.318 0.000 1.006 6 K CA -0.569 55.853 56.287 0.225 0.000 0.917 6 K CB 1.266 33.851 32.500 0.141 0.000 1.081 6 K HN 0.332 nan 8.250 nan 0.000 0.468 7 E N -0.041 120.318 120.200 0.265 0.000 2.118 7 E HA -0.149 4.244 4.350 0.072 0.000 0.195 7 E C 0.522 177.272 176.600 0.251 0.000 0.992 7 E CA 1.207 57.773 56.400 0.278 0.000 0.804 7 E CB 0.078 29.866 29.700 0.147 0.000 0.741 7 E HN 0.440 nan 8.360 nan 0.000 0.458 8 T N -0.410 114.261 114.554 0.194 0.000 2.848 8 T HA 0.588 4.982 4.350 0.072 0.000 0.285 8 T C -0.968 173.843 174.700 0.184 0.000 0.995 8 T CA -0.766 61.447 62.100 0.188 0.000 0.970 8 T CB 0.503 69.452 68.868 0.135 0.000 0.976 8 T HN -0.073 nan 8.240 nan 0.000 0.441 9 M N 3.174 122.922 119.600 0.247 0.000 2.591 9 M HA 0.608 5.132 4.480 0.072 0.000 0.306 9 M C -0.473 175.977 176.300 0.250 0.000 1.190 9 M CA -1.073 54.363 55.300 0.227 0.000 0.889 9 M CB 2.524 35.241 32.600 0.196 0.000 1.728 9 M HN 0.420 nan 8.290 nan 0.000 0.458 10 R N 0.399 121.008 120.500 0.182 0.000 2.573 10 R HA 0.751 5.134 4.340 0.072 0.000 0.272 10 R C -1.129 175.278 176.300 0.179 0.000 1.009 10 R CA -0.489 55.700 56.100 0.148 0.000 1.059 10 R CB 1.360 31.719 30.300 0.097 0.000 1.112 10 R HN 0.464 nan 8.270 nan 0.000 0.517 11 V N 1.720 121.720 119.914 0.143 0.000 2.540 11 V HA 0.409 4.573 4.120 0.072 0.000 0.302 11 V C -0.734 175.425 176.094 0.109 0.000 1.035 11 V CA -0.726 61.666 62.300 0.153 0.000 0.873 11 V CB 1.647 33.566 31.823 0.161 0.000 0.992 11 V HN 0.621 nan 8.190 nan 0.000 0.428 12 Q N 4.497 124.360 119.800 0.106 0.000 2.309 12 Q HA 0.701 5.084 4.340 0.072 0.000 0.270 12 Q C -1.960 174.100 176.000 0.099 0.000 1.023 12 Q CA -0.491 55.365 55.803 0.088 0.000 0.758 12 Q CB 2.159 30.937 28.738 0.066 0.000 1.247 12 Q HN 0.784 nan 8.270 nan 0.000 0.455 13 L N 2.967 124.262 121.223 0.120 0.000 2.381 13 L HA 0.702 5.086 4.340 0.072 0.000 0.268 13 L C -1.261 175.695 176.870 0.144 0.000 0.997 13 L CA -0.359 54.569 54.840 0.148 0.000 0.818 13 L CB 2.277 44.476 42.059 0.234 0.000 1.310 13 L HN 0.788 nan 8.230 nan 0.000 0.416 14 S N 4.991 120.758 115.700 0.111 0.000 2.521 14 S HA 0.722 5.235 4.470 0.072 0.000 0.295 14 S C -0.791 173.854 174.600 0.075 0.000 1.098 14 S CA -0.794 57.465 58.200 0.099 0.000 0.999 14 S CB 1.814 65.044 63.200 0.049 0.000 1.034 14 S HN 0.769 nan 8.310 nan 0.000 0.483 15 M N 2.967 122.626 119.600 0.099 0.000 2.393 15 M HA 0.543 5.067 4.480 0.072 0.000 0.299 15 M C -1.577 174.697 176.300 -0.042 0.000 1.103 15 M CA -0.249 55.064 55.300 0.023 0.000 0.910 15 M CB 2.004 34.633 32.600 0.049 0.000 1.659 15 M HN 1.041 nan 8.290 nan 0.000 0.445 16 E N 3.409 123.507 120.200 -0.169 0.000 2.408 16 E HA 0.932 5.325 4.350 0.072 0.000 0.275 16 E C -0.758 175.574 176.600 -0.446 0.000 0.935 16 E CA -0.920 55.296 56.400 -0.307 0.000 0.775 16 E CB 2.587 32.177 29.700 -0.184 0.000 1.277 16 E HN 0.920 nan 8.360 nan 0.000 0.455 17 G N 0.526 108.938 108.800 -0.647 0.000 2.356 17 G HA2 0.387 4.390 3.960 0.072 0.000 0.266 17 G HA3 0.387 4.390 3.960 0.072 0.000 0.266 17 G C -1.290 173.309 174.900 -0.501 0.000 1.312 17 G CA -0.266 44.540 45.100 -0.490 0.000 0.922 17 G HN 1.245 nan 8.290 nan 0.000 0.480 18 S N -1.822 113.805 115.700 -0.121 0.000 2.537 18 S HA 0.792 5.305 4.470 0.072 0.000 0.270 18 S C -1.409 173.288 174.600 0.160 0.000 1.142 18 S CA -0.594 57.691 58.200 0.141 0.000 0.870 18 S CB 2.025 65.261 63.200 0.059 0.000 1.112 18 S HN 1.609 nan 8.310 nan 0.000 0.466 19 V N 2.209 122.185 119.914 0.102 0.000 2.577 19 V HA 0.523 4.687 4.120 0.072 0.000 0.303 19 V C 0.095 176.096 176.094 -0.155 0.000 1.042 19 V CA -0.857 61.294 62.300 -0.249 0.000 0.872 19 V CB 1.264 32.444 31.823 -1.071 0.000 0.998 19 V HN 1.136 nan 8.190 nan 0.000 0.423 20 N N 4.499 123.105 118.700 -0.156 0.000 2.669 20 N HA -0.244 4.539 4.740 0.072 0.000 0.266 20 N C -0.038 175.447 175.510 -0.042 0.000 1.024 20 N CA 1.120 54.046 53.050 -0.206 0.000 0.766 20 N CB -0.638 37.819 38.487 -0.051 0.000 0.898 20 N HN 0.979 nan 8.380 nan 0.000 0.548 21 Y N -4.369 115.995 120.300 0.108 0.000 4.897 21 Y HA -0.331 4.263 4.550 0.074 0.000 0.263 21 Y C 0.687 176.682 175.900 0.158 0.000 0.945 21 Y CA 1.235 59.402 58.100 0.111 0.000 1.858 21 Y CB -1.443 37.073 38.460 0.094 0.000 1.296 21 Y HN 0.611 nan 8.280 nan 0.000 0.490 22 H N 1.259 120.469 119.070 0.233 0.000 2.597 22 H HA 0.729 5.328 4.556 0.072 0.000 0.303 22 H C -0.122 175.407 175.328 0.334 0.000 1.057 22 H CA 0.246 56.457 56.048 0.272 0.000 1.261 22 H CB 1.119 31.072 29.762 0.317 0.000 1.397 22 H HN 0.309 nan 8.280 nan 0.000 0.461 23 A N 5.366 128.164 122.820 -0.036 0.000 2.340 23 A HA 0.533 4.897 4.320 0.072 0.000 0.268 23 A C -0.905 176.766 177.584 0.145 0.000 1.100 23 A CA -0.351 51.711 52.037 0.040 0.000 0.803 23 A CB -0.026 18.945 19.000 -0.049 0.000 1.043 23 A HN 0.682 nan 8.150 nan 0.000 0.488 24 F N -0.871 119.131 119.950 0.088 0.000 2.686 24 F HA 0.787 5.357 4.527 0.071 0.000 0.311 24 F C -0.923 174.950 175.800 0.123 0.000 1.128 24 F CA -1.078 57.009 58.000 0.146 0.000 0.946 24 F CB 1.553 40.727 39.000 0.291 0.000 1.336 24 F HN 0.450 nan 8.300 nan 0.000 0.457 25 K N 1.660 122.207 120.400 0.245 0.000 2.464 25 K HA 0.756 5.120 4.320 0.072 0.000 0.253 25 K C -1.906 174.887 176.600 0.321 0.000 0.933 25 K CA -0.712 55.666 56.287 0.150 0.000 0.801 25 K CB 2.379 34.922 32.500 0.072 0.000 1.271 25 K HN 0.853 nan 8.250 nan 0.000 0.430 26 C N 1.070 120.562 119.300 0.319 0.000 2.797 26 C HA 0.666 5.170 4.460 0.072 0.000 0.306 26 C C -0.189 174.979 174.990 0.298 0.000 1.207 26 C CA -0.651 58.601 59.018 0.390 0.000 1.507 26 C CB 1.772 29.908 27.740 0.660 0.000 2.028 26 C HN 0.929 nan 8.230 nan 0.000 0.475 27 T N -0.419 114.283 114.554 0.247 0.000 2.907 27 T HA 0.850 5.243 4.350 0.072 0.000 0.292 27 T C -0.429 174.372 174.700 0.169 0.000 1.043 27 T CA -0.374 61.840 62.100 0.191 0.000 1.003 27 T CB 1.949 70.889 68.868 0.120 0.000 1.084 27 T HN 1.155 nan 8.240 nan 0.000 0.483 28 G N 0.904 109.798 108.800 0.156 0.000 2.566 28 G HA2 0.610 4.614 3.960 0.072 0.000 0.311 28 G HA3 0.610 4.614 3.960 0.072 0.000 0.311 28 G C -1.506 173.440 174.900 0.077 0.000 1.322 28 G CA -0.951 44.210 45.100 0.101 0.000 0.969 28 G HN 0.859 nan 8.290 nan 0.000 0.490 29 K N 1.473 121.897 120.400 0.040 0.000 2.413 29 K HA 0.719 5.082 4.320 0.072 0.000 0.257 29 K C -0.187 176.424 176.600 0.018 0.000 0.946 29 K CA -0.580 55.728 56.287 0.035 0.000 0.823 29 K CB 1.693 34.208 32.500 0.025 0.000 1.109 29 K HN 0.776 nan 8.250 nan 0.000 0.427 30 G N 2.052 110.867 108.800 0.025 0.000 2.663 30 G HA2 0.476 4.479 3.960 0.072 0.000 0.299 30 G HA3 0.476 4.479 3.960 0.072 0.000 0.299 30 G C -1.700 173.198 174.900 -0.002 0.000 1.372 30 G CA -0.540 44.557 45.100 -0.005 0.000 0.781 30 G HN 0.565 nan 8.290 nan 0.000 0.491 31 E N -1.125 119.040 120.200 -0.058 0.000 2.445 31 E HA 0.752 5.145 4.350 0.072 0.000 0.279 31 E C -0.528 175.935 176.600 -0.228 0.000 1.018 31 E CA -0.371 55.998 56.400 -0.051 0.000 0.816 31 E CB 1.436 31.141 29.700 0.010 0.000 1.356 31 E HN 1.716 nan 8.360 nan 0.000 0.462 32 G N 0.289 108.982 108.800 -0.177 0.000 2.550 32 G HA2 0.456 4.459 3.960 0.072 0.000 0.293 32 G HA3 0.456 4.459 3.960 0.072 0.000 0.293 32 G C -1.499 173.496 174.900 0.158 0.000 1.402 32 G CA -0.841 44.078 45.100 -0.302 0.000 0.784 32 G HN 0.239 nan 8.290 nan 0.000 0.482 33 K N 1.282 121.807 120.400 0.208 0.000 2.478 33 K HA 0.307 4.670 4.320 0.072 0.000 0.236 33 K C -2.066 174.749 176.600 0.359 0.000 1.021 33 K CA -1.700 54.758 56.287 0.284 0.000 1.010 33 K CB 2.414 35.029 32.500 0.191 0.000 1.331 33 K HN 0.055 nan 8.250 nan 0.000 0.470 34 P HA -0.168 nan 4.420 nan 0.000 0.216 34 P C 0.802 178.036 177.300 -0.110 0.000 1.154 34 P CA 1.494 64.568 63.100 -0.043 0.000 0.865 34 P CB 0.066 31.512 31.700 -0.423 0.000 0.789 35 Y N -0.730 119.652 120.300 0.136 0.000 2.420 35 Y HA 0.003 4.597 4.550 0.074 0.000 0.292 35 Y C 2.188 178.158 175.900 0.116 0.000 1.119 35 Y CA 0.791 58.966 58.100 0.124 0.000 1.229 35 Y CB -0.646 37.879 38.460 0.108 0.000 1.026 35 Y HN 0.045 nan 8.280 nan 0.000 0.554 36 E N -0.697 119.652 120.200 0.248 0.000 2.442 36 E HA 0.101 4.494 4.350 0.072 0.000 0.195 36 E C 1.428 178.108 176.600 0.134 0.000 1.030 36 E CA 0.475 56.978 56.400 0.172 0.000 0.869 36 E CB 0.076 29.867 29.700 0.153 0.000 0.857 36 E HN 0.489 nan 8.360 nan 0.000 0.505 37 G N 2.352 111.240 108.800 0.146 0.000 2.160 37 G HA2 -0.273 3.731 3.960 0.072 0.000 0.244 37 G HA3 -0.273 3.731 3.960 0.072 0.000 0.244 37 G C 0.284 175.233 174.900 0.080 0.000 1.022 37 G CA 0.634 45.801 45.100 0.112 0.000 0.741 37 G HN 0.321 nan 8.290 nan 0.000 0.508 38 T N -2.436 112.166 114.554 0.081 0.000 2.885 38 T HA 0.790 5.184 4.350 0.072 0.000 0.285 38 T C -0.546 174.022 174.700 -0.219 0.000 1.019 38 T CA 0.104 62.176 62.100 -0.045 0.000 1.010 38 T CB 2.443 71.362 68.868 0.084 0.000 1.022 38 T HN 1.305 nan 8.240 nan 0.000 0.466 39 Q N 0.280 119.811 119.800 -0.449 0.000 2.472 39 Q HA 0.688 5.072 4.340 0.072 0.000 0.281 39 Q C -1.586 174.174 176.000 -0.401 0.000 0.997 39 Q CA -1.020 54.426 55.803 -0.596 0.000 0.828 39 Q CB 1.871 30.024 28.738 -0.974 0.000 1.443 39 Q HN 0.638 nan 8.270 nan 0.000 0.390 40 S N 1.294 116.849 115.700 -0.243 0.000 2.526 40 S HA 0.790 5.303 4.470 0.072 0.000 0.293 40 S C -1.849 172.695 174.600 -0.094 0.000 1.092 40 S CA -0.624 57.527 58.200 -0.081 0.000 0.980 40 S CB 1.514 64.729 63.200 0.025 0.000 1.048 40 S HN 0.567 nan 8.310 nan 0.000 0.483 41 L N 4.419 125.609 121.223 -0.054 0.000 2.438 41 L HA 0.588 4.972 4.340 0.072 0.000 0.270 41 L C -1.329 175.504 176.870 -0.063 0.000 0.972 41 L CA -0.322 54.490 54.840 -0.048 0.000 0.831 41 L CB 1.972 44.013 42.059 -0.031 0.000 1.273 41 L HN 0.666 nan 8.230 nan 0.000 0.405 42 N N 6.483 125.150 118.700 -0.055 0.000 2.426 42 N HA 0.454 5.237 4.740 0.072 0.000 0.257 42 N C -0.955 174.507 175.510 -0.080 0.000 1.002 42 N CA -0.109 52.899 53.050 -0.070 0.000 0.942 42 N CB 1.638 40.096 38.487 -0.047 0.000 1.112 42 N HN 0.498 nan 8.380 nan 0.000 0.499 43 I N 0.864 121.354 120.570 -0.134 0.000 2.354 43 I HA 0.173 4.386 4.170 0.072 0.000 0.292 43 I C 0.649 176.721 176.117 -0.075 0.000 0.989 43 I CA -0.495 60.721 61.300 -0.141 0.000 1.188 43 I CB 1.907 39.707 38.000 -0.333 0.000 1.342 43 I HN 0.237 nan 8.210 nan 0.000 0.457 44 T N 7.101 121.662 114.554 0.011 0.000 2.779 44 T HA 0.575 4.968 4.350 0.072 0.000 0.280 44 T C -0.385 174.387 174.700 0.121 0.000 0.987 44 T CA -0.511 61.611 62.100 0.038 0.000 0.966 44 T CB 0.510 69.397 68.868 0.032 0.000 0.933 44 T HN 0.342 nan 8.240 nan 0.000 0.442 45 I N 5.894 126.539 120.570 0.126 0.000 2.329 45 I HA 0.161 4.375 4.170 0.072 0.000 0.295 45 I C 1.915 178.125 176.117 0.156 0.000 1.109 45 I CA -0.355 61.063 61.300 0.196 0.000 1.297 45 I CB 1.083 39.196 38.000 0.187 0.000 1.433 45 I HN 0.846 nan 8.210 nan 0.000 0.509 46 T N 1.386 116.041 114.554 0.168 0.000 3.014 46 T HA 0.159 4.552 4.350 0.072 0.000 0.263 46 T C 0.640 175.411 174.700 0.119 0.000 1.078 46 T CA 0.436 62.609 62.100 0.122 0.000 1.135 46 T CB 0.121 69.053 68.868 0.107 0.000 0.895 46 T HN 0.524 nan 8.240 nan 0.000 0.480 47 E N -0.389 119.906 120.200 0.158 0.000 2.314 47 E HA 0.522 4.916 4.350 0.072 0.000 0.272 47 E C -0.180 176.547 176.600 0.212 0.000 0.884 47 E CA -0.637 55.849 56.400 0.144 0.000 0.753 47 E CB 1.972 31.734 29.700 0.103 0.000 1.213 47 E HN 0.290 nan 8.360 nan 0.000 0.432 48 G N 1.829 110.736 108.800 0.179 0.000 2.141 48 G HA2 -0.086 3.917 3.960 0.072 0.000 0.195 48 G HA3 -0.086 3.917 3.960 0.072 0.000 0.195 48 G C 0.662 175.735 174.900 0.288 0.000 1.012 48 G CA 0.122 45.379 45.100 0.262 0.000 0.696 48 G HN 1.134 nan 8.290 nan 0.000 0.508 49 G N 0.008 108.910 108.800 0.170 0.000 2.578 49 G HA2 -0.068 3.935 3.960 0.072 0.000 0.313 49 G HA3 -0.068 3.935 3.960 0.072 0.000 0.313 49 G C -1.392 173.552 174.900 0.073 0.000 1.324 49 G CA 0.546 45.712 45.100 0.111 0.000 0.955 49 G HN 1.076 nan 8.290 nan 0.000 0.541 50 P HA 0.432 nan 4.420 nan 0.000 0.276 50 P C -0.007 177.179 177.300 -0.190 0.000 1.243 50 P CA -0.678 62.391 63.100 -0.053 0.000 0.768 50 P CB 0.647 32.306 31.700 -0.068 0.000 0.856 51 L N 7.138 128.173 121.223 -0.313 0.000 2.540 51 L HA 0.044 4.427 4.340 0.072 0.000 0.276 51 L C -0.956 175.516 176.870 -0.663 0.000 1.212 51 L CA -0.790 53.651 54.840 -0.666 0.000 0.893 51 L CB -0.562 40.869 42.059 -1.046 0.000 1.138 51 L HN 0.405 nan 8.230 nan 0.000 0.491 52 P HA -0.027 nan 4.420 nan 0.000 0.245 52 P C -0.349 176.802 177.300 -0.249 0.000 1.212 52 P CA 0.512 63.379 63.100 -0.387 0.000 0.774 52 P CB -0.020 31.491 31.700 -0.314 0.000 0.999 53 F N -1.459 118.311 119.950 -0.300 0.000 2.618 53 F HA 0.819 5.388 4.527 0.070 0.000 0.332 53 F C -0.123 175.533 175.800 -0.240 0.000 1.061 53 F CA -2.381 55.449 58.000 -0.284 0.000 0.974 53 F CB 0.278 39.070 39.000 -0.347 0.000 1.310 53 F HN -0.228 nan 8.300 nan 0.000 0.491 54 A N 1.757 124.578 122.820 0.001 0.000 2.522 54 A HA 0.121 4.485 4.320 0.072 0.000 0.256 54 A C 0.668 178.308 177.584 0.093 0.000 1.086 54 A CA -0.241 51.790 52.037 -0.011 0.000 0.763 54 A CB -0.824 18.155 19.000 -0.034 0.000 1.024 54 A HN 0.978 nan 8.150 nan 0.000 0.502 55 F N 2.203 122.118 119.950 -0.058 0.000 2.202 55 F HA -0.219 4.352 4.527 0.072 0.000 0.301 55 F C 1.558 177.471 175.800 0.189 0.000 1.082 55 F CA 2.335 60.357 58.000 0.037 0.000 1.313 55 F CB 0.081 39.121 39.000 0.066 0.000 1.024 55 F HN 0.700 nan 8.300 nan 0.000 0.495 56 D N 1.052 121.582 120.400 0.218 0.000 2.203 56 D HA -0.246 4.437 4.640 0.072 0.000 0.199 56 D C 2.191 178.737 176.300 0.409 0.000 0.997 56 D CA 1.972 56.130 54.000 0.263 0.000 0.863 56 D CB -0.633 40.193 40.800 0.044 0.000 0.928 56 D HN 0.629 nan 8.370 nan 0.000 0.458 57 I N -2.360 118.367 120.570 0.261 0.000 3.176 57 I HA -0.071 4.142 4.170 0.072 0.000 0.275 57 I C 1.635 177.883 176.117 0.220 0.000 1.298 57 I CA 0.753 62.268 61.300 0.357 0.000 1.445 57 I CB -0.186 37.875 38.000 0.103 0.000 1.075 57 I HN -0.100 nan 8.210 nan 0.000 0.482 58 L N -0.258 120.978 121.223 0.022 0.000 2.556 58 L HA 0.173 4.557 4.340 0.072 0.000 0.226 58 L C 2.420 179.257 176.870 -0.055 0.000 1.089 58 L CA 0.075 54.858 54.840 -0.095 0.000 0.864 58 L CB -0.221 41.700 42.059 -0.230 0.000 1.067 58 L HN 0.104 nan 8.230 nan 0.000 0.477 59 S N -0.319 115.386 115.700 0.008 0.000 2.370 59 S HA -0.220 4.294 4.470 0.072 0.000 0.226 59 S C 1.782 176.404 174.600 0.037 0.000 1.033 59 S CA 1.579 59.853 58.200 0.122 0.000 1.011 59 S CB -0.316 62.944 63.200 0.100 0.000 0.852 59 S HN 0.543 nan 8.310 nan 0.000 0.457 60 H N 0.680 119.726 119.070 -0.040 0.000 2.421 60 H HA 0.083 4.680 4.556 0.068 0.000 0.298 60 H C 2.291 177.591 175.328 -0.047 0.000 1.087 60 H CA 1.078 57.042 56.048 -0.141 0.000 1.330 60 H CB -0.123 29.467 29.762 -0.287 0.000 1.388 60 H HN 0.433 nan 8.280 nan 0.000 0.526 61 A N 0.677 123.584 122.820 0.146 0.000 2.014 61 A HA -0.000 4.363 4.320 0.072 0.000 0.218 61 A C 0.763 178.482 177.584 0.225 0.000 1.163 61 A CA 0.297 52.488 52.037 0.256 0.000 0.652 61 A CB -0.503 18.574 19.000 0.129 0.000 0.808 61 A HN 0.171 nan 8.150 nan 0.000 0.449 67 K N 2.019 122.428 120.400 0.015 0.000 2.525 67 K HA 0.119 4.482 4.320 0.072 0.000 0.192 67 K C 1.618 178.018 176.600 -0.334 0.000 1.029 67 K CA 0.481 56.526 56.287 -0.402 0.000 1.029 67 K CB 0.306 32.007 32.500 -1.331 0.000 0.814 67 K HN 0.466 nan 8.250 nan 0.000 0.503 68 V N 0.362 120.197 119.914 -0.132 0.000 2.490 68 V HA -0.162 4.001 4.120 0.072 0.000 0.250 68 V C 1.054 176.904 176.094 -0.407 0.000 1.061 68 V CA 1.249 63.384 62.300 -0.275 0.000 1.064 68 V CB -0.642 30.936 31.823 -0.408 0.000 0.670 68 V HN 0.129 nan 8.190 nan 0.000 0.461 69 F N 1.256 121.176 119.950 -0.051 0.000 2.626 69 F HA 0.618 5.185 4.527 0.067 0.000 0.353 69 F C 0.483 176.235 175.800 -0.080 0.000 1.230 69 F CA 0.091 58.054 58.000 -0.061 0.000 1.298 69 F CB -0.221 38.751 39.000 -0.048 0.000 1.670 69 F HN 0.044 nan 8.300 nan 0.000 0.633 70 A N 1.903 124.750 122.820 0.045 0.000 2.422 70 A HA 0.519 4.883 4.320 0.072 0.000 0.302 70 A C -0.732 176.908 177.584 0.092 0.000 1.041 70 A CA -1.041 50.998 52.037 0.004 0.000 0.708 70 A CB 1.213 20.160 19.000 -0.088 0.000 1.257 70 A HN 0.380 nan 8.150 nan 0.000 0.414 71 K N 2.102 122.516 120.400 0.023 0.000 2.310 71 K HA 0.375 4.738 4.320 0.072 0.000 0.290 71 K C -1.637 174.969 176.600 0.009 0.000 1.077 71 K CA 0.200 56.528 56.287 0.069 0.000 0.922 71 K CB 0.081 32.610 32.500 0.048 0.000 1.057 71 K HN 0.631 nan 8.250 nan 0.000 0.479 72 Y N 4.901 125.221 120.300 0.033 0.000 2.360 72 Y HA 0.311 4.911 4.550 0.083 0.000 0.337 72 Y C -1.622 174.300 175.900 0.037 0.000 1.039 72 Y CA -1.951 56.159 58.100 0.017 0.000 1.109 72 Y CB 1.198 39.676 38.460 0.029 0.000 1.201 72 Y HN 0.636 nan 8.280 nan 0.000 0.458 73 P HA 0.208 nan 4.420 nan 0.000 0.276 73 P C -0.223 177.145 177.300 0.113 0.000 1.252 73 P CA -0.448 62.699 63.100 0.079 0.000 0.802 73 P CB 1.422 33.128 31.700 0.009 0.000 1.035 74 K N 0.454 120.906 120.400 0.087 0.000 2.103 74 K HA -0.180 4.183 4.320 0.072 0.000 0.207 74 K C 1.772 178.412 176.600 0.067 0.000 1.048 74 K CA 2.008 58.339 56.287 0.074 0.000 0.930 74 K CB -0.067 32.460 32.500 0.046 0.000 0.716 74 K HN 0.657 nan 8.250 nan 0.000 0.444 75 E N 0.712 120.951 120.200 0.065 0.000 2.482 75 E HA -0.035 4.359 4.350 0.072 0.000 0.196 75 E C 0.161 176.801 176.600 0.066 0.000 1.047 75 E CA 0.351 56.799 56.400 0.080 0.000 0.869 75 E CB 0.027 29.801 29.700 0.123 0.000 0.836 75 E HN 0.217 nan 8.360 nan 0.000 0.520 76 I N 2.446 123.022 120.570 0.009 0.000 2.330 76 I HA 0.295 4.508 4.170 0.072 0.000 0.289 76 I C -2.334 173.801 176.117 0.030 0.000 1.001 76 I CA -3.006 58.260 61.300 -0.058 0.000 1.193 76 I CB 1.451 39.253 38.000 -0.331 0.000 1.345 76 I HN -0.195 nan 8.210 nan 0.000 0.461 77 P HA -0.040 nan 4.420 nan 0.000 0.264 77 P C -0.694 176.484 177.300 -0.205 0.000 1.193 77 P CA -0.004 63.085 63.100 -0.019 0.000 0.763 77 P CB 0.438 32.136 31.700 -0.002 0.000 0.810 78 D N 3.125 123.313 120.400 -0.355 0.000 2.441 78 D HA 0.047 4.730 4.640 0.072 0.000 0.221 78 D C 0.726 176.611 176.300 -0.693 0.000 1.156 78 D CA -0.458 53.021 54.000 -0.868 0.000 0.896 78 D CB -0.186 40.045 40.800 -0.949 0.000 1.028 78 D HN 0.202 nan 8.370 nan 0.000 0.509 79 F N 3.511 122.975 119.950 -0.810 0.000 2.126 79 F HA -0.216 4.356 4.527 0.076 0.000 0.299 79 F C 1.168 176.413 175.800 -0.925 0.000 1.096 79 F CA 1.650 59.130 58.000 -0.868 0.000 1.255 79 F CB -0.117 38.218 39.000 -1.109 0.000 0.997 79 F HN 0.300 nan 8.300 nan 0.000 0.479 80 F N 0.358 120.021 119.950 -0.477 0.000 2.163 80 F HA -0.027 4.543 4.527 0.071 0.000 0.297 80 F C 2.312 177.776 175.800 -0.561 0.000 1.094 80 F CA 1.128 58.754 58.000 -0.624 0.000 1.290 80 F CB -0.804 37.971 39.000 -0.376 0.000 1.017 80 F HN -0.230 nan 8.300 nan 0.000 0.483 81 K N 0.198 120.318 120.400 -0.467 0.000 2.148 81 K HA -0.151 4.212 4.320 0.072 0.000 0.204 81 K C 2.056 178.325 176.600 -0.552 0.000 1.050 81 K CA 1.074 57.021 56.287 -0.566 0.000 0.942 81 K CB -0.281 31.686 32.500 -0.889 0.000 0.724 81 K HN 0.367 nan 8.250 nan 0.000 0.446 82 Q N 0.083 119.483 119.800 -0.667 0.000 2.084 82 Q HA -0.090 4.293 4.340 0.072 0.000 0.202 82 Q C 1.865 177.655 176.000 -0.351 0.000 0.978 82 Q CA 1.485 57.039 55.803 -0.414 0.000 0.844 82 Q CB 0.132 28.623 28.738 -0.411 0.000 0.898 82 Q HN 0.167 nan 8.270 nan 0.000 0.426 83 S N 0.494 115.889 115.700 -0.507 0.000 2.501 83 S HA 0.052 4.566 4.470 0.072 0.000 0.220 83 S C 1.685 176.280 174.600 -0.008 0.000 0.997 83 S CA -0.037 57.934 58.200 -0.382 0.000 0.919 83 S CB 0.115 62.847 63.200 -0.781 0.000 0.778 83 S HN 0.305 nan 8.310 nan 0.000 0.523 84 L N 2.045 123.287 121.223 0.031 0.000 1.989 84 L HA -0.083 4.300 4.340 0.072 0.000 0.211 84 L C -0.990 175.926 176.870 0.077 0.000 1.071 84 L CA 1.840 56.781 54.840 0.168 0.000 0.749 84 L CB -1.462 40.648 42.059 0.086 0.000 0.890 84 L HN 0.207 nan 8.230 nan 0.000 0.431 85 P HA -0.128 nan 4.420 nan 0.000 0.215 85 P C 1.368 178.679 177.300 0.019 0.000 1.153 85 P CA 1.707 64.818 63.100 0.019 0.000 0.853 85 P CB -0.242 31.465 31.700 0.011 0.000 0.788 86 G N -1.691 107.117 108.800 0.013 0.000 2.511 86 G HA2 0.316 4.320 3.960 0.072 0.000 0.217 86 G HA3 0.316 4.320 3.960 0.072 0.000 0.217 86 G C 0.592 175.512 174.900 0.032 0.000 1.133 86 G CA 0.531 45.639 45.100 0.014 0.000 0.792 86 G HN 0.627 nan 8.290 nan 0.000 0.539 87 G N -1.011 107.830 108.800 0.068 0.000 2.712 87 G HA2 0.372 4.376 3.960 0.072 0.000 0.686 87 G HA3 0.372 4.376 3.960 0.072 0.000 0.686 87 G C -0.504 174.511 174.900 0.192 0.000 1.181 87 G CA -0.369 44.776 45.100 0.075 0.000 0.762 87 G HN 1.341 nan 8.290 nan 0.000 0.641 88 F N -1.096 118.886 119.950 0.052 0.000 2.685 88 F HA 0.920 5.490 4.527 0.071 0.000 0.315 88 F C -0.245 175.643 175.800 0.147 0.000 1.126 88 F CA -0.881 57.191 58.000 0.120 0.000 0.950 88 F CB 1.400 40.512 39.000 0.187 0.000 1.360 88 F HN 0.786 nan 8.300 nan 0.000 0.469 89 S N 1.153 117.044 115.700 0.317 0.000 2.548 89 S HA 0.621 5.135 4.470 0.072 0.000 0.286 89 S C -1.797 172.979 174.600 0.293 0.000 1.098 89 S CA -0.702 57.552 58.200 0.091 0.000 0.930 89 S CB 1.712 64.908 63.200 -0.007 0.000 1.070 89 S HN 0.893 nan 8.310 nan 0.000 0.480 90 W N 1.136 122.440 121.300 0.007 0.000 2.950 90 W HA 0.780 5.497 4.660 0.095 0.000 0.340 90 W C -1.262 175.146 176.519 -0.185 0.000 1.139 90 W CA -0.704 56.510 57.345 -0.220 0.000 1.188 90 W CB 0.791 29.914 29.460 -0.560 0.000 1.426 90 W HN 0.543 nan 8.180 nan 0.000 0.531 91 E N 1.959 122.265 120.200 0.178 0.000 2.340 91 E HA 0.522 4.916 4.350 0.072 0.000 0.273 91 E C -1.363 175.358 176.600 0.202 0.000 0.891 91 E CA -1.084 55.397 56.400 0.134 0.000 0.757 91 E CB 3.748 33.452 29.700 0.007 0.000 1.231 91 E HN 0.427 nan 8.360 nan 0.000 0.439 92 R N 1.585 122.212 120.500 0.212 0.000 2.626 92 R HA 0.496 4.879 4.340 0.072 0.000 0.274 92 R C -1.869 174.483 176.300 0.087 0.000 1.031 92 R CA -0.545 55.638 56.100 0.137 0.000 0.898 92 R CB 1.794 32.199 30.300 0.175 0.000 1.222 92 R HN 0.304 nan 8.270 nan 0.000 0.455 93 V N 2.460 122.397 119.914 0.038 0.000 2.448 93 V HA 0.431 4.594 4.120 0.072 0.000 0.295 93 V C -0.539 175.567 176.094 0.020 0.000 1.025 93 V CA -0.697 61.624 62.300 0.036 0.000 0.859 93 V CB 1.831 33.665 31.823 0.019 0.000 0.988 93 V HN 0.755 nan 8.190 nan 0.000 0.431 94 S N 2.857 118.585 115.700 0.046 0.000 2.498 94 S HA 0.477 4.990 4.470 0.072 0.000 0.324 94 S C 0.057 174.667 174.600 0.015 0.000 1.071 94 S CA -0.481 57.717 58.200 -0.003 0.000 1.113 94 S CB 1.173 64.388 63.200 0.026 0.000 0.976 94 S HN 0.785 nan 8.310 nan 0.000 0.462 95 T N 3.914 118.451 114.554 -0.029 0.000 2.770 95 T HA 0.370 4.764 4.350 0.072 0.000 0.297 95 T C -0.530 174.135 174.700 -0.059 0.000 0.997 95 T CA -0.256 61.852 62.100 0.014 0.000 0.949 95 T CB -0.013 68.894 68.868 0.066 0.000 0.941 95 T HN 0.406 nan 8.240 nan 0.000 0.457 96 Y N 2.034 122.312 120.300 -0.036 0.000 2.304 96 Y HA 0.143 4.743 4.550 0.083 0.000 0.327 96 Y C 1.992 177.860 175.900 -0.054 0.000 1.209 96 Y CA -0.704 57.383 58.100 -0.022 0.000 1.299 96 Y CB 0.832 39.299 38.460 0.012 0.000 1.249 96 Y HN 0.722 nan 8.280 nan 0.000 0.519 97 E N -0.207 120.037 120.200 0.074 0.000 2.333 97 E HA -0.214 4.179 4.350 0.072 0.000 0.198 97 E C 0.306 176.932 176.600 0.043 0.000 1.007 97 E CA 1.538 57.948 56.400 0.017 0.000 0.845 97 E CB -0.136 29.549 29.700 -0.026 0.000 0.766 97 E HN 0.766 nan 8.360 nan 0.000 0.507 98 D N -0.757 119.686 120.400 0.071 0.000 2.369 98 D HA 0.140 4.823 4.640 0.072 0.000 0.211 98 D C 1.307 177.608 176.300 0.002 0.000 1.077 98 D CA 0.438 54.461 54.000 0.038 0.000 0.842 98 D CB 0.779 41.605 40.800 0.045 0.000 0.947 98 D HN 0.333 nan 8.370 nan 0.000 0.509 99 G N -0.652 108.137 108.800 -0.017 0.000 2.336 99 G HA2 -0.106 3.898 3.960 0.072 0.000 0.194 99 G HA3 -0.106 3.898 3.960 0.072 0.000 0.194 99 G C 0.690 175.462 174.900 -0.213 0.000 0.999 99 G CA -0.202 44.852 45.100 -0.077 0.000 0.669 99 G HN 0.685 nan 8.290 nan 0.000 0.482 100 G N -0.019 108.546 108.800 -0.391 0.000 2.398 100 G HA2 0.557 4.560 3.960 0.072 0.000 0.246 100 G HA3 0.557 4.560 3.960 0.072 0.000 0.246 100 G C -0.317 174.176 174.900 -0.678 0.000 1.289 100 G CA 0.571 44.982 45.100 -1.150 0.000 0.869 100 G HN 1.063 nan 8.290 nan 0.000 0.543 101 V N 4.249 123.772 119.914 -0.653 0.000 2.483 101 V HA 0.349 4.513 4.120 0.072 0.000 0.297 101 V C -0.416 175.674 176.094 -0.006 0.000 1.027 101 V CA -0.932 61.266 62.300 -0.169 0.000 0.855 101 V CB 1.751 33.517 31.823 -0.095 0.000 0.995 101 V HN 0.643 nan 8.190 nan 0.000 0.424 102 L N 4.454 125.796 121.223 0.197 0.000 2.316 102 L HA 0.612 4.995 4.340 0.072 0.000 0.280 102 L C -0.043 176.925 176.870 0.162 0.000 1.006 102 L CA 0.342 55.341 54.840 0.265 0.000 0.836 102 L CB 1.615 43.934 42.059 0.433 0.000 1.221 102 L HN 0.689 nan 8.230 nan 0.000 0.418 103 S N 3.623 119.387 115.700 0.107 0.000 2.554 103 S HA 0.862 5.376 4.470 0.072 0.000 0.278 103 S C -0.073 174.569 174.600 0.070 0.000 1.242 103 S CA -0.478 57.765 58.200 0.073 0.000 1.051 103 S CB 1.679 64.898 63.200 0.033 0.000 0.986 103 S HN 0.796 nan 8.310 nan 0.000 0.502 104 A N 1.859 124.724 122.820 0.075 0.000 2.515 104 A HA 0.802 5.165 4.320 0.072 0.000 0.298 104 A C -0.518 177.022 177.584 -0.075 0.000 1.059 104 A CA -0.676 51.384 52.037 0.038 0.000 0.698 104 A CB 1.984 21.099 19.000 0.192 0.000 1.289 104 A HN 0.614 nan 8.150 nan 0.000 0.404 105 T N 0.728 115.134 114.554 -0.248 0.000 2.912 105 T HA 0.657 5.050 4.350 0.072 0.000 0.299 105 T C -1.484 172.845 174.700 -0.619 0.000 1.052 105 T CA -0.360 61.512 62.100 -0.379 0.000 0.996 105 T CB 1.457 70.194 68.868 -0.218 0.000 1.070 105 T HN 0.783 nan 8.240 nan 0.000 0.465 106 Q N 2.630 121.924 119.800 -0.844 0.000 2.340 106 Q HA 0.345 4.729 4.340 0.072 0.000 0.276 106 Q C -1.774 173.851 176.000 -0.625 0.000 1.048 106 Q CA -0.556 54.689 55.803 -0.930 0.000 0.832 106 Q CB 2.454 30.095 28.738 -1.828 0.000 1.373 106 Q HN 0.878 nan 8.270 nan 0.000 0.409 107 E N 1.870 121.821 120.200 -0.415 0.000 2.199 107 E HA 0.524 4.918 4.350 0.072 0.000 0.265 107 E C -1.359 175.066 176.600 -0.291 0.000 0.882 107 E CA -0.339 55.883 56.400 -0.297 0.000 0.759 107 E CB 1.551 31.134 29.700 -0.195 0.000 1.148 107 E HN 0.497 nan 8.360 nan 0.000 0.412 108 T N 2.607 116.931 114.554 -0.385 0.000 2.807 108 T HA 0.457 4.850 4.350 0.072 0.000 0.279 108 T C -0.652 173.882 174.700 -0.276 0.000 0.993 108 T CA -0.658 61.201 62.100 -0.401 0.000 0.970 108 T CB 1.354 69.734 68.868 -0.812 0.000 0.950 108 T HN 0.531 nan 8.240 nan 0.000 0.441 109 S N 2.442 118.060 115.700 -0.137 0.000 2.697 109 S HA 0.874 5.388 4.470 0.072 0.000 0.289 109 S C -1.575 173.013 174.600 -0.020 0.000 1.149 109 S CA -0.997 57.165 58.200 -0.063 0.000 0.850 109 S CB 1.659 64.831 63.200 -0.046 0.000 1.151 109 S HN 0.534 nan 8.310 nan 0.000 0.491 110 L N 0.626 121.849 121.223 0.001 0.000 2.438 110 L HA 0.588 4.971 4.340 0.072 0.000 0.270 110 L C -1.458 175.423 176.870 0.018 0.000 0.972 110 L CA -0.104 54.745 54.840 0.016 0.000 0.831 110 L CB 1.778 43.851 42.059 0.023 0.000 1.273 110 L HN 0.888 nan 8.230 nan 0.000 0.405 111 Q N 4.138 123.952 119.800 0.023 0.000 2.303 111 Q HA 0.617 5.000 4.340 0.072 0.000 0.267 111 Q C 0.469 176.487 176.000 0.030 0.000 1.011 111 Q CA -0.123 55.694 55.803 0.023 0.000 0.740 111 Q CB 1.952 30.701 28.738 0.020 0.000 1.250 111 Q HN 1.054 nan 8.270 nan 0.000 0.458 112 G N 3.375 112.194 108.800 0.031 0.000 2.574 112 G HA2 -0.375 3.628 3.960 0.072 0.000 0.301 112 G HA3 -0.375 3.628 3.960 0.072 0.000 0.301 112 G C 0.234 175.161 174.900 0.044 0.000 1.166 112 G CA 0.557 45.678 45.100 0.036 0.000 0.971 112 G HN 0.813 nan 8.290 nan 0.000 0.542 113 D N 0.039 120.470 120.400 0.052 0.000 2.368 113 D HA 0.281 4.964 4.640 0.072 0.000 0.218 113 D C 0.660 177.005 176.300 0.075 0.000 1.112 113 D CA 0.535 54.574 54.000 0.065 0.000 0.834 113 D CB -0.398 40.445 40.800 0.071 0.000 0.953 113 D HN 0.672 nan 8.370 nan 0.000 0.505 114 C N 1.530 120.869 119.300 0.064 0.000 2.255 114 C HA 0.562 5.065 4.460 0.072 0.000 0.326 114 C C 0.165 175.195 174.990 0.067 0.000 1.258 114 C CA -0.949 58.112 59.018 0.071 0.000 1.676 114 C CB -1.189 26.585 27.740 0.057 0.000 2.314 114 C HN 0.251 nan 8.230 nan 0.000 0.509 115 I N 7.869 128.494 120.570 0.092 0.000 2.322 115 I HA 0.246 4.460 4.170 0.072 0.000 0.292 115 I C 0.330 176.495 176.117 0.080 0.000 1.060 115 I CA 0.057 61.406 61.300 0.082 0.000 1.309 115 I CB 0.516 38.584 38.000 0.112 0.000 1.415 115 I HN 0.653 nan 8.210 nan 0.000 0.492 116 I N 6.209 126.803 120.570 0.040 0.000 2.359 116 I HA 0.499 4.713 4.170 0.072 0.000 0.294 116 I C -0.690 175.429 176.117 0.003 0.000 0.987 116 I CA 0.160 61.478 61.300 0.030 0.000 1.225 116 I CB 1.128 39.138 38.000 0.017 0.000 1.366 116 I HN 0.459 nan 8.210 nan 0.000 0.466 117 C N 6.261 125.576 119.300 0.025 0.000 2.408 117 C HA 0.621 5.124 4.460 0.072 0.000 0.321 117 C C -0.342 174.637 174.990 -0.018 0.000 1.245 117 C CA -0.790 58.229 59.018 0.001 0.000 1.523 117 C CB 1.103 28.892 27.740 0.082 0.000 2.178 117 C HN 0.670 nan 8.230 nan 0.000 0.488 118 K N 2.795 123.142 120.400 -0.088 0.000 2.394 118 K HA 0.632 4.996 4.320 0.072 0.000 0.260 118 K C -1.099 175.397 176.600 -0.173 0.000 0.967 118 K CA -0.265 55.962 56.287 -0.099 0.000 0.855 118 K CB 1.960 34.398 32.500 -0.102 0.000 1.101 118 K HN 0.537 nan 8.250 nan 0.000 0.433 119 V N 2.760 122.586 119.914 -0.146 0.000 2.555 119 V HA 0.450 4.614 4.120 0.072 0.000 0.302 119 V C -0.189 175.796 176.094 -0.183 0.000 1.038 119 V CA -1.005 61.167 62.300 -0.213 0.000 0.887 119 V CB 1.873 33.597 31.823 -0.165 0.000 0.991 119 V HN 0.547 nan 8.190 nan 0.000 0.434 120 K N 2.761 123.036 120.400 -0.209 0.000 2.270 120 K HA 0.830 5.193 4.320 0.072 0.000 0.255 120 K C -1.500 175.019 176.600 -0.135 0.000 0.936 120 K CA -0.674 55.512 56.287 -0.168 0.000 0.809 120 K CB 2.541 34.950 32.500 -0.151 0.000 1.131 120 K HN 0.457 nan 8.250 nan 0.000 0.427 121 V N 4.170 124.015 119.914 -0.115 0.000 2.709 121 V HA 0.482 4.645 4.120 0.072 0.000 0.308 121 V C -1.086 174.993 176.094 -0.026 0.000 1.062 121 V CA -0.872 61.408 62.300 -0.033 0.000 0.901 121 V CB 1.920 33.776 31.823 0.054 0.000 1.003 121 V HN 0.637 nan 8.190 nan 0.000 0.425 122 L N 3.831 125.064 121.223 0.017 0.000 2.504 122 L HA 0.825 5.209 4.340 0.072 0.000 0.265 122 L C 0.019 176.923 176.870 0.058 0.000 0.975 122 L CA -0.098 54.752 54.840 0.017 0.000 0.864 122 L CB 1.540 43.593 42.059 -0.010 0.000 1.212 122 L HN 0.799 nan 8.230 nan 0.000 0.416 123 G N 1.530 110.374 108.800 0.074 0.000 2.461 123 G HA2 0.673 4.676 3.960 0.072 0.000 0.323 123 G HA3 0.673 4.676 3.960 0.072 0.000 0.323 123 G C -0.658 174.319 174.900 0.129 0.000 1.229 123 G CA -0.161 45.047 45.100 0.180 0.000 0.941 123 G HN 0.489 nan 8.290 nan 0.000 0.477 124 T N -1.069 113.541 114.554 0.094 0.000 2.841 124 T HA 0.495 4.889 4.350 0.072 0.000 0.296 124 T C 0.379 175.009 174.700 -0.116 0.000 1.166 124 T CA -0.609 61.476 62.100 -0.026 0.000 1.007 124 T CB 1.540 70.356 68.868 -0.087 0.000 1.253 124 T HN 0.567 nan 8.240 nan 0.000 0.511 125 N N -1.240 117.398 118.700 -0.104 0.000 2.753 125 N HA -0.144 4.640 4.740 0.072 0.000 0.251 125 N C -0.956 174.454 175.510 -0.166 0.000 1.097 125 N CA 0.702 53.678 53.050 -0.124 0.000 0.786 125 N CB -1.879 36.524 38.487 -0.140 0.000 1.137 125 N HN 0.604 nan 8.380 nan 0.000 0.566 126 F N 0.919 120.811 119.950 -0.097 0.000 2.495 126 F HA 0.228 4.796 4.527 0.068 0.000 0.365 126 F C -1.361 174.400 175.800 -0.066 0.000 1.090 126 F CA -1.683 56.253 58.000 -0.108 0.000 1.235 126 F CB 0.280 39.179 39.000 -0.168 0.000 1.119 126 F HN -0.142 nan 8.300 nan 0.000 0.562 127 P HA -0.007 nan 4.420 nan 0.000 0.264 127 P C 0.051 177.394 177.300 0.072 0.000 1.193 127 P CA 0.230 63.369 63.100 0.064 0.000 0.763 127 P CB 0.858 32.584 31.700 0.043 0.000 0.810 128 A N 4.119 126.977 122.820 0.063 0.000 1.978 128 A HA -0.189 4.174 4.320 0.072 0.000 0.220 128 A C 1.389 178.992 177.584 0.032 0.000 1.170 128 A CA 1.587 53.658 52.037 0.058 0.000 0.636 128 A CB -0.664 18.372 19.000 0.062 0.000 0.810 128 A HN 0.502 nan 8.150 nan 0.000 0.448 129 N N -0.247 118.468 118.700 0.025 0.000 2.214 129 N HA 0.173 4.957 4.740 0.072 0.000 0.214 129 N C 0.659 176.172 175.510 0.005 0.000 1.132 129 N CA 0.622 53.679 53.050 0.010 0.000 0.856 129 N CB 0.278 38.770 38.487 0.009 0.000 1.020 129 N HN 0.389 nan 8.380 nan 0.000 0.509 130 G N 1.387 110.195 108.800 0.014 0.000 2.599 130 G HA2 0.202 4.205 3.960 0.072 0.000 0.264 130 G HA3 0.202 4.205 3.960 0.072 0.000 0.264 130 G C -1.233 173.659 174.900 -0.012 0.000 1.200 130 G CA -0.867 44.239 45.100 0.010 0.000 0.896 130 G HN -0.056 nan 8.290 nan 0.000 0.536 131 P HA -0.087 nan 4.420 nan 0.000 0.220 131 P C 1.895 179.153 177.300 -0.070 0.000 1.148 131 P CA 0.523 63.594 63.100 -0.047 0.000 0.803 131 P CB 0.157 31.828 31.700 -0.049 0.000 0.782 132 V N 0.017 119.885 119.914 -0.076 0.000 2.270 132 V HA -0.189 3.975 4.120 0.072 0.000 0.245 132 V C 2.621 178.646 176.094 -0.114 0.000 1.043 132 V CA 1.743 63.961 62.300 -0.136 0.000 1.014 132 V CB -1.047 30.629 31.823 -0.246 0.000 0.645 132 V HN 0.025 nan 8.190 nan 0.000 0.447 133 M N -0.625 118.927 119.600 -0.080 0.000 2.394 133 M HA -0.013 4.510 4.480 0.072 0.000 0.264 133 M C 1.837 178.106 176.300 -0.052 0.000 1.073 133 M CA 1.180 56.451 55.300 -0.048 0.000 1.111 133 M CB -0.909 31.686 32.600 -0.008 0.000 1.401 133 M HN 0.331 nan 8.290 nan 0.000 0.448 134 Q N 0.561 120.325 119.800 -0.059 0.000 2.360 134 Q HA 0.118 4.501 4.340 0.072 0.000 0.202 134 Q C -0.124 175.814 176.000 -0.102 0.000 0.915 134 Q CA 0.029 55.789 55.803 -0.071 0.000 0.943 134 Q CB 0.139 28.846 28.738 -0.052 0.000 1.064 134 Q HN 0.445 nan 8.270 nan 0.000 0.511 135 K N 0.956 121.289 120.400 -0.113 0.000 3.419 135 K HA -0.188 4.176 4.320 0.072 0.000 0.272 135 K C -0.284 176.249 176.600 -0.111 0.000 0.973 135 K CA 0.503 56.708 56.287 -0.136 0.000 0.749 135 K CB -1.030 31.337 32.500 -0.221 0.000 1.403 135 K HN 0.166 nan 8.250 nan 0.000 0.456 136 K N 0.801 121.148 120.400 -0.088 0.000 2.861 136 K HA 0.045 4.408 4.320 0.072 0.000 0.210 136 K C 0.230 176.782 176.600 -0.079 0.000 1.112 136 K CA 0.021 56.264 56.287 -0.074 0.000 1.076 136 K CB 0.904 33.365 32.500 -0.065 0.000 0.853 136 K HN 0.417 nan 8.250 nan 0.000 0.463 137 T N -3.023 111.481 114.554 -0.082 0.000 2.925 137 T HA 0.320 4.713 4.350 0.072 0.000 0.285 137 T C 0.457 175.112 174.700 -0.075 0.000 1.021 137 T CA -0.702 61.333 62.100 -0.109 0.000 1.042 137 T CB 1.521 70.299 68.868 -0.150 0.000 1.037 137 T HN 0.152 nan 8.240 nan 0.000 0.481 138 C N 1.760 121.001 119.300 -0.099 0.000 2.994 138 C HA 0.818 5.321 4.460 0.072 0.000 0.250 138 C C 1.251 176.218 174.990 -0.039 0.000 1.814 138 C CA -0.194 58.795 59.018 -0.049 0.000 1.730 138 C CB -1.279 26.431 27.740 -0.050 0.000 3.258 138 C HN 1.540 nan 8.230 nan 0.000 0.472 139 G N 0.437 109.193 108.800 -0.073 0.000 2.730 139 G HA2 -0.123 3.880 3.960 0.072 0.000 0.686 139 G HA3 -0.123 3.880 3.960 0.072 0.000 0.686 139 G C -0.838 174.015 174.900 -0.077 0.000 1.343 139 G CA -0.878 44.212 45.100 -0.017 0.000 0.826 139 G HN 0.400 nan 8.290 nan 0.000 0.582 140 W N 0.904 122.257 121.300 0.088 0.000 2.313 140 W HA 0.575 5.276 4.660 0.070 0.000 0.328 140 W C 0.997 177.586 176.519 0.117 0.000 1.197 140 W CA -0.506 56.904 57.345 0.108 0.000 1.235 140 W CB 0.685 30.195 29.460 0.083 0.000 1.158 140 W HN 0.542 nan 8.180 nan 0.000 0.578 141 E N 3.005 123.437 120.200 0.388 0.000 2.392 141 E HA 0.109 4.503 4.350 0.072 0.000 0.256 141 E C -1.822 174.932 176.600 0.257 0.000 1.145 141 E CA -1.302 55.262 56.400 0.273 0.000 0.929 141 E CB -0.340 29.495 29.700 0.225 0.000 0.998 141 E HN 0.073 nan 8.360 nan 0.000 0.442 142 P HA 0.002 nan 4.420 nan 0.000 0.270 142 P C -0.486 176.898 177.300 0.141 0.000 1.223 142 P CA -0.003 63.188 63.100 0.151 0.000 0.785 142 P CB 0.722 32.492 31.700 0.116 0.000 0.923 143 S N -0.691 115.083 115.700 0.124 0.000 2.671 143 S HA 0.662 5.176 4.470 0.072 0.000 0.277 143 S C -0.980 173.679 174.600 0.098 0.000 1.165 143 S CA -0.639 57.621 58.200 0.101 0.000 0.822 143 S CB 1.644 64.892 63.200 0.080 0.000 1.150 143 S HN 0.608 nan 8.310 nan 0.000 0.479 144 T N -0.051 114.547 114.554 0.074 0.000 2.841 144 T HA 0.538 4.932 4.350 0.072 0.000 0.285 144 T C -1.151 173.563 174.700 0.023 0.000 0.991 144 T CA -0.356 61.766 62.100 0.037 0.000 0.966 144 T CB 1.311 70.206 68.868 0.046 0.000 0.962 144 T HN 0.742 nan 8.240 nan 0.000 0.438 145 E N 2.690 122.894 120.200 0.006 0.000 2.204 145 E HA 0.508 4.902 4.350 0.072 0.000 0.276 145 E C -0.660 175.931 176.600 -0.014 0.000 0.974 145 E CA -0.662 55.721 56.400 -0.028 0.000 0.815 145 E CB 1.129 30.773 29.700 -0.093 0.000 1.119 145 E HN 0.638 nan 8.360 nan 0.000 0.393 146 T N 2.689 117.213 114.554 -0.052 0.000 2.744 146 T HA 0.273 4.666 4.350 0.072 0.000 0.291 146 T C -0.589 173.901 174.700 -0.350 0.000 0.957 146 T CA -0.580 61.415 62.100 -0.174 0.000 1.002 146 T CB 0.846 69.669 68.868 -0.075 0.000 0.919 146 T HN 0.168 nan 8.240 nan 0.000 0.468 147 V N 5.904 125.474 119.914 -0.573 0.000 2.333 147 V HA 0.421 4.584 4.120 0.072 0.000 0.274 147 V C -0.007 175.785 176.094 -0.504 0.000 1.028 147 V CA -0.630 61.297 62.300 -0.623 0.000 0.851 147 V CB 0.407 31.627 31.823 -1.005 0.000 1.000 147 V HN 0.773 nan 8.190 nan 0.000 0.456 148 I N 7.854 128.217 120.570 -0.345 0.000 2.406 148 I HA 0.423 4.636 4.170 0.072 0.000 0.290 148 I C -2.326 173.657 176.117 -0.223 0.000 0.999 148 I CA -2.207 58.944 61.300 -0.249 0.000 1.124 148 I CB 2.539 40.428 38.000 -0.186 0.000 1.289 148 I HN 0.396 nan 8.210 nan 0.000 0.441 149 P HA 0.220 nan 4.420 nan 0.000 0.276 149 P C -0.889 176.342 177.300 -0.115 0.000 1.230 149 P CA -0.428 62.579 63.100 -0.154 0.000 0.776 149 P CB 1.043 32.686 31.700 -0.094 0.000 0.888 150 R N 3.252 123.688 120.500 -0.108 0.000 2.549 150 R HA 0.099 4.482 4.340 0.072 0.000 0.291 150 R C -0.769 175.503 176.300 -0.046 0.000 1.164 150 R CA -0.362 55.695 56.100 -0.072 0.000 0.973 150 R CB 0.836 31.092 30.300 -0.073 0.000 1.210 150 R HN 0.616 nan 8.270 nan 0.000 0.422 151 D N 3.339 123.722 120.400 -0.029 0.000 3.060 151 D HA -0.235 4.448 4.640 0.072 0.000 0.209 151 D C 0.670 176.973 176.300 0.006 0.000 1.232 151 D CA 1.397 55.391 54.000 -0.010 0.000 0.841 151 D CB -0.957 39.839 40.800 -0.007 0.000 0.863 151 D HN 1.015 nan 8.370 nan 0.000 0.389 152 G N -0.281 108.527 108.800 0.013 0.000 2.245 152 G HA2 -0.178 3.825 3.960 0.072 0.000 0.264 152 G HA3 -0.178 3.825 3.960 0.072 0.000 0.264 152 G C 0.609 175.564 174.900 0.092 0.000 0.985 152 G CA 0.763 45.892 45.100 0.048 0.000 0.625 152 G HN 1.298 nan 8.290 nan 0.000 0.536 153 G N -1.389 107.424 108.800 0.021 0.000 3.247 153 G HA2 0.753 4.757 3.960 0.072 0.000 0.226 153 G HA3 0.753 4.757 3.960 0.072 0.000 0.226 153 G C -1.585 173.138 174.900 -0.295 0.000 1.220 153 G CA -0.554 44.510 45.100 -0.061 0.000 0.875 153 G HN 0.697 nan 8.290 nan 0.000 0.606 154 L N -0.468 120.527 121.223 -0.380 0.000 2.370 154 L HA 0.720 5.103 4.340 0.072 0.000 0.266 154 L C -1.150 175.657 176.870 -0.105 0.000 1.002 154 L CA -0.798 53.816 54.840 -0.376 0.000 0.818 154 L CB 1.974 43.590 42.059 -0.738 0.000 1.325 154 L HN 0.465 nan 8.230 nan 0.000 0.418 155 L N 3.354 124.505 121.223 -0.121 0.000 2.349 155 L HA 0.682 5.065 4.340 0.072 0.000 0.278 155 L C -1.593 175.221 176.870 -0.094 0.000 0.996 155 L CA -0.216 54.588 54.840 -0.060 0.000 0.825 155 L CB 1.352 43.364 42.059 -0.078 0.000 1.243 155 L HN 0.397 nan 8.230 nan 0.000 0.412 156 L N 5.658 126.867 121.223 -0.024 0.000 2.313 156 L HA 0.632 5.015 4.340 0.072 0.000 0.283 156 L C -0.185 176.632 176.870 -0.088 0.000 1.013 156 L CA -0.073 54.717 54.840 -0.083 0.000 0.816 156 L CB 1.639 43.687 42.059 -0.018 0.000 1.236 156 L HN 0.577 nan 8.230 nan 0.000 0.419 157 R N 1.616 122.050 120.500 -0.110 0.000 2.621 157 R HA 0.688 5.072 4.340 0.072 0.000 0.292 157 R C -1.478 174.785 176.300 -0.062 0.000 0.969 157 R CA -0.847 55.202 56.100 -0.085 0.000 0.887 157 R CB 2.173 32.421 30.300 -0.087 0.000 1.180 157 R HN 0.477 nan 8.270 nan 0.000 0.450 158 D N -0.231 120.145 120.400 -0.040 0.000 2.609 158 D HA 0.163 4.847 4.640 0.072 0.000 0.239 158 D C -1.325 175.016 176.300 0.067 0.000 1.229 158 D CA -0.224 53.765 54.000 -0.019 0.000 0.808 158 D CB 2.596 43.330 40.800 -0.111 0.000 1.448 158 D HN 0.356 nan 8.370 nan 0.000 0.433 159 T N 2.065 116.671 114.554 0.087 0.000 3.401 159 T HA 0.456 4.849 4.350 0.072 0.000 0.341 159 T C -2.628 172.089 174.700 0.028 0.000 1.674 159 T CA -1.346 60.812 62.100 0.097 0.000 1.600 159 T CB 0.295 69.287 68.868 0.206 0.000 0.974 159 T HN 0.157 nan 8.240 nan 0.000 0.672 160 P HA 0.460 nan 4.420 nan 0.000 0.271 160 P C -0.888 176.623 177.300 0.352 0.000 1.218 160 P CA -0.344 62.846 63.100 0.151 0.000 0.780 160 P CB 0.912 32.598 31.700 -0.023 0.000 0.901 161 A N 3.286 126.344 122.820 0.396 0.000 2.303 161 A HA 0.513 4.877 4.320 0.072 0.000 0.320 161 A C -0.847 176.955 177.584 0.362 0.000 1.192 161 A CA -0.692 51.532 52.037 0.312 0.000 0.821 161 A CB 0.478 19.537 19.000 0.099 0.000 1.188 161 A HN 0.529 nan 8.150 nan 0.000 0.492 162 L N 3.605 124.855 121.223 0.045 0.000 2.272 162 L HA 0.512 4.895 4.340 0.072 0.000 0.289 162 L C 0.047 176.825 176.870 -0.154 0.000 1.032 162 L CA -0.230 54.360 54.840 -0.417 0.000 0.810 162 L CB 0.661 42.145 42.059 -0.958 0.000 1.205 162 L HN 0.781 nan 8.230 nan 0.000 0.422 163 M N 5.561 125.077 119.600 -0.140 0.000 2.245 163 M HA 0.247 4.771 4.480 0.072 0.000 0.344 163 M C -0.593 175.572 176.300 -0.224 0.000 1.170 163 M CA 0.552 55.721 55.300 -0.219 0.000 1.135 163 M CB 0.467 32.990 32.600 -0.127 0.000 1.574 163 M HN 0.495 nan 8.290 nan 0.000 0.452 164 L N 1.058 122.133 121.223 -0.246 0.000 2.303 164 L HA 0.534 4.917 4.340 0.072 0.000 0.266 164 L C 1.080 177.874 176.870 -0.127 0.000 1.011 164 L CA -0.706 54.036 54.840 -0.163 0.000 0.818 164 L CB 1.555 43.532 42.059 -0.137 0.000 1.326 164 L HN 0.857 nan 8.230 nan 0.000 0.435 165 A N 0.485 123.252 122.820 -0.089 0.000 1.972 165 A HA -0.195 4.168 4.320 0.072 0.000 0.219 165 A C 1.531 179.079 177.584 -0.060 0.000 1.169 165 A CA 1.877 53.875 52.037 -0.064 0.000 0.635 165 A CB -0.618 18.352 19.000 -0.051 0.000 0.810 165 A HN 0.938 nan 8.150 nan 0.000 0.446 166 D N -2.529 117.833 120.400 -0.064 0.000 2.347 166 D HA 0.259 4.943 4.640 0.072 0.000 0.215 166 D C 1.226 177.490 176.300 -0.060 0.000 0.976 166 D CA 1.171 55.140 54.000 -0.052 0.000 0.884 166 D CB -0.408 40.367 40.800 -0.042 0.000 0.915 166 D HN 0.799 nan 8.370 nan 0.000 0.526 167 G N -1.124 107.620 108.800 -0.094 0.000 2.201 167 G HA2 -0.123 3.880 3.960 0.072 0.000 0.212 167 G HA3 -0.123 3.880 3.960 0.072 0.000 0.212 167 G C 0.656 175.457 174.900 -0.164 0.000 0.994 167 G CA 0.054 45.089 45.100 -0.108 0.000 0.644 167 G HN 0.787 nan 8.290 nan 0.000 0.508 168 G N -0.898 107.807 108.800 -0.159 0.000 2.509 168 G HA2 0.622 4.625 3.960 0.072 0.000 0.269 168 G HA3 0.622 4.625 3.960 0.072 0.000 0.269 168 G C -0.613 174.074 174.900 -0.355 0.000 1.416 168 G CA -0.376 44.642 45.100 -0.137 0.000 1.052 168 G HN 0.522 nan 8.290 nan 0.000 0.542 169 H N -2.147 116.917 119.070 -0.011 0.000 2.768 169 H HA 0.546 5.151 4.556 0.081 0.000 0.371 169 H C -1.150 174.171 175.328 -0.011 0.000 1.151 169 H CA -0.557 55.482 56.048 -0.015 0.000 1.165 169 H CB 2.349 32.112 29.762 0.002 0.000 1.722 169 H HN 0.399 nan 8.280 nan 0.000 0.543 170 L N 1.763 123.046 121.223 0.100 0.000 2.325 170 L HA 0.558 4.941 4.340 0.072 0.000 0.281 170 L C -0.746 176.197 176.870 0.122 0.000 1.004 170 L CA -0.025 54.872 54.840 0.095 0.000 0.823 170 L CB 1.326 43.434 42.059 0.083 0.000 1.236 170 L HN 0.567 nan 8.230 nan 0.000 0.415 171 S N 3.168 118.914 115.700 0.077 0.000 2.651 171 S HA 0.774 5.287 4.470 0.072 0.000 0.291 171 S C -0.676 173.859 174.600 -0.109 0.000 1.141 171 S CA -0.513 57.691 58.200 0.006 0.000 1.027 171 S CB 1.203 64.338 63.200 -0.108 0.000 1.043 171 S HN 0.884 nan 8.310 nan 0.000 0.530 172 C N 0.748 119.917 119.300 -0.218 0.000 2.994 172 C HA 0.794 5.298 4.460 0.072 0.000 0.304 172 C C -1.071 173.693 174.990 -0.376 0.000 1.273 172 C CA -1.335 57.423 59.018 -0.433 0.000 1.537 172 C CB -0.306 26.913 27.740 -0.868 0.000 2.001 172 C HN 0.743 nan 8.230 nan 0.000 0.471 173 F N 2.275 122.135 119.950 -0.150 0.000 2.410 173 F HA 0.593 5.152 4.527 0.053 0.000 0.349 173 F C 0.735 176.440 175.800 -0.158 0.000 1.117 173 F CA -0.493 57.434 58.000 -0.122 0.000 1.104 173 F CB 1.294 40.246 39.000 -0.080 0.000 1.122 173 F HN 0.384 nan 8.300 nan 0.000 0.483 174 M N 3.729 123.348 119.600 0.031 0.000 2.268 174 M HA 0.344 4.868 4.480 0.072 0.000 0.344 174 M C -1.055 175.206 176.300 -0.065 0.000 1.106 174 M CA -0.383 54.862 55.300 -0.092 0.000 1.010 174 M CB 1.917 34.369 32.600 -0.247 0.000 1.649 174 M HN 0.567 nan 8.290 nan 0.000 0.443 175 E N 2.161 122.324 120.200 -0.063 0.000 2.255 175 E HA 0.385 4.779 4.350 0.072 0.000 0.256 175 E C -1.280 175.287 176.600 -0.055 0.000 0.887 175 E CA -0.502 55.862 56.400 -0.059 0.000 0.782 175 E CB 2.126 31.798 29.700 -0.047 0.000 1.214 175 E HN 0.462 nan 8.360 nan 0.000 0.417 176 T N 1.604 116.120 114.554 -0.063 0.000 2.841 176 T HA 0.394 4.787 4.350 0.072 0.000 0.285 176 T C -0.154 174.513 174.700 -0.055 0.000 0.991 176 T CA -0.895 61.154 62.100 -0.085 0.000 0.966 176 T CB 1.340 70.101 68.868 -0.179 0.000 0.962 176 T HN 0.468 nan 8.240 nan 0.000 0.438 177 T N 0.757 115.262 114.554 -0.080 0.000 2.867 177 T HA 0.699 5.093 4.350 0.072 0.000 0.282 177 T C -1.089 173.552 174.700 -0.100 0.000 1.000 177 T CA -0.702 61.384 62.100 -0.024 0.000 1.042 177 T CB 0.641 69.510 68.868 0.002 0.000 0.973 177 T HN 0.455 nan 8.240 nan 0.000 0.465 178 Y N 0.751 121.088 120.300 0.063 0.000 2.376 178 Y HA 0.609 5.199 4.550 0.066 0.000 0.340 178 Y C 0.281 176.282 175.900 0.167 0.000 0.965 178 Y CA -0.999 57.203 58.100 0.171 0.000 1.078 178 Y CB 2.297 40.759 38.460 0.003 0.000 1.193 178 Y HN 0.702 nan 8.280 nan 0.000 0.452 179 K N 1.940 122.603 120.400 0.439 0.000 2.426 179 K HA 0.553 4.916 4.320 0.072 0.000 0.254 179 K C -0.928 175.922 176.600 0.417 0.000 0.936 179 K CA -0.492 56.007 56.287 0.353 0.000 0.801 179 K CB 1.606 34.223 32.500 0.195 0.000 1.139 179 K HN 0.644 nan 8.250 nan 0.000 0.424 180 S N 2.699 118.612 115.700 0.355 0.000 2.554 180 S HA 0.204 4.718 4.470 0.072 0.000 0.278 180 S C 0.888 175.557 174.600 0.116 0.000 1.242 180 S CA -0.550 57.760 58.200 0.183 0.000 1.051 180 S CB 0.970 64.130 63.200 -0.066 0.000 0.986 180 S HN 0.625 nan 8.310 nan 0.000 0.502 181 K N 2.214 122.669 120.400 0.092 0.000 2.097 181 K HA 0.083 4.446 4.320 0.072 0.000 0.205 181 K C 0.149 176.764 176.600 0.024 0.000 1.050 181 K CA 1.188 57.507 56.287 0.053 0.000 0.938 181 K CB -0.016 32.510 32.500 0.043 0.000 0.718 181 K HN 0.495 nan 8.250 nan 0.000 0.442 182 K N 1.341 121.741 120.400 0.000 0.000 2.259 182 K HA 0.181 4.544 4.320 0.072 0.000 0.249 182 K C -0.322 176.254 176.600 -0.039 0.000 0.942 182 K CA -0.473 55.804 56.287 -0.018 0.000 0.816 182 K CB 2.001 34.486 32.500 -0.026 0.000 1.155 182 K HN 0.025 nan 8.250 nan 0.000 0.428 183 E N 2.028 122.213 120.200 -0.025 0.000 2.415 183 E HA 0.107 4.501 4.350 0.072 0.000 0.263 183 E C -0.444 176.120 176.600 -0.059 0.000 0.995 183 E CA -0.185 56.199 56.400 -0.025 0.000 0.915 183 E CB 0.596 30.291 29.700 -0.009 0.000 0.951 183 E HN 0.381 nan 8.360 nan 0.000 0.449 184 V N 0.939 120.808 119.914 -0.076 0.000 3.141 184 V HA 0.496 4.659 4.120 0.072 0.000 0.312 184 V C -0.736 175.329 176.094 -0.049 0.000 1.157 184 V CA -1.238 60.993 62.300 -0.114 0.000 1.041 184 V CB 1.747 33.393 31.823 -0.295 0.000 1.071 184 V HN 0.530 nan 8.190 nan 0.000 0.441 185 K N 1.971 122.344 120.400 -0.045 0.000 2.310 185 K HA 0.462 4.825 4.320 0.072 0.000 0.290 185 K C -1.113 175.493 176.600 0.010 0.000 1.077 185 K CA -0.455 55.827 56.287 -0.008 0.000 0.922 185 K CB 0.906 33.407 32.500 0.001 0.000 1.057 185 K HN 0.417 nan 8.250 nan 0.000 0.479 186 L N 5.884 127.127 121.223 0.033 0.000 2.416 186 L HA 0.169 4.553 4.340 0.072 0.000 0.272 186 L C -1.625 175.264 176.870 0.030 0.000 1.161 186 L CA -1.371 53.494 54.840 0.043 0.000 0.845 186 L CB -0.200 41.873 42.059 0.023 0.000 1.119 186 L HN 0.539 nan 8.230 nan 0.000 0.464 187 P HA 0.223 nan 4.420 nan 0.000 0.278 187 P C -0.766 176.593 177.300 0.100 0.000 1.266 187 P CA -0.692 62.456 63.100 0.081 0.000 0.807 187 P CB 0.838 32.627 31.700 0.148 0.000 1.094 188 E N -0.355 119.943 120.200 0.163 0.000 2.312 188 E HA 0.267 4.661 4.350 0.072 0.000 0.259 188 E C -0.000 176.729 176.600 0.216 0.000 1.122 188 E CA -1.078 55.417 56.400 0.159 0.000 0.922 188 E CB 0.512 30.321 29.700 0.181 0.000 1.109 188 E HN 0.348 nan 8.360 nan 0.000 0.442 189 L N 2.539 123.805 121.223 0.072 0.000 2.578 189 L HA -0.035 4.348 4.340 0.072 0.000 0.279 189 L C -0.261 176.617 176.870 0.014 0.000 1.227 189 L CA 0.773 55.566 54.840 -0.077 0.000 0.900 189 L CB -0.208 41.754 42.059 -0.161 0.000 1.144 189 L HN 0.663 nan 8.230 nan 0.000 0.496 190 H N 1.888 120.760 119.070 -0.330 0.000 3.110 190 H HA 0.658 5.258 4.556 0.073 0.000 0.277 190 H C -1.641 173.229 175.328 -0.764 0.000 1.571 190 H CA -1.150 54.650 56.048 -0.413 0.000 1.206 190 H CB 0.663 30.284 29.762 -0.235 0.000 1.852 190 H HN 0.298 nan 8.280 nan 0.000 0.629 191 F N -0.765 119.202 119.950 0.028 0.000 2.588 191 F HA 0.436 4.999 4.527 0.059 0.000 0.314 191 F C -0.307 175.456 175.800 -0.063 0.000 1.069 191 F CA -0.667 57.244 58.000 -0.148 0.000 0.931 191 F CB 2.192 41.049 39.000 -0.239 0.000 1.260 191 F HN 0.463 nan 8.300 nan 0.000 0.465 192 H N 1.579 120.555 119.070 -0.156 0.000 2.511 192 H HA 0.308 4.894 4.556 0.050 0.000 0.328 192 H C -0.874 174.289 175.328 -0.274 0.000 1.044 192 H CA -0.844 55.095 56.048 -0.182 0.000 1.212 192 H CB 1.059 30.750 29.762 -0.118 0.000 1.428 192 H HN 0.500 nan 8.280 nan 0.000 0.483 193 H N 4.848 123.977 119.070 0.097 0.000 2.556 193 H HA 0.185 4.762 4.556 0.035 0.000 0.310 193 H C -0.300 175.043 175.328 0.025 0.000 1.057 193 H CA -0.565 55.515 56.048 0.053 0.000 1.264 193 H CB 1.255 31.034 29.762 0.027 0.000 1.404 193 H HN 0.321 nan 8.280 nan 0.000 0.462 194 L N 2.424 123.723 121.223 0.125 0.000 2.333 194 L HA 0.545 4.928 4.340 0.072 0.000 0.269 194 L C 0.409 177.337 176.870 0.096 0.000 1.010 194 L CA -0.703 54.185 54.840 0.080 0.000 0.818 194 L CB 2.225 44.319 42.059 0.057 0.000 1.306 194 L HN 0.496 nan 8.230 nan 0.000 0.430 195 R N 2.752 123.303 120.500 0.086 0.000 2.518 195 R HA 0.498 4.881 4.340 0.072 0.000 0.296 195 R C -1.406 174.959 176.300 0.108 0.000 1.080 195 R CA -0.358 55.807 56.100 0.109 0.000 0.922 195 R CB 1.849 32.217 30.300 0.113 0.000 1.184 195 R HN 0.777 nan 8.270 nan 0.000 0.445 196 M N 4.062 123.734 119.600 0.120 0.000 2.167 196 M HA 0.389 4.913 4.480 0.072 0.000 0.333 196 M C -1.404 174.994 176.300 0.163 0.000 1.030 196 M CA -0.154 55.212 55.300 0.111 0.000 0.963 196 M CB 1.393 34.030 32.600 0.063 0.000 1.589 196 M HN 0.554 nan 8.290 nan 0.000 0.431 197 E N 3.867 124.167 120.200 0.166 0.000 2.292 197 E HA 0.376 4.769 4.350 0.072 0.000 0.272 197 E C -1.424 175.262 176.600 0.143 0.000 0.881 197 E CA -0.938 55.559 56.400 0.161 0.000 0.754 197 E CB 2.492 32.276 29.700 0.139 0.000 1.201 197 E HN 0.564 nan 8.360 nan 0.000 0.425 198 K N 2.760 123.238 120.400 0.129 0.000 2.297 198 K HA 0.260 4.623 4.320 0.072 0.000 0.286 198 K C 0.480 177.096 176.600 0.027 0.000 1.053 198 K CA -0.017 56.318 56.287 0.080 0.000 0.940 198 K CB 1.023 33.573 32.500 0.083 0.000 1.019 198 K HN 0.424 nan 8.250 nan 0.000 0.475 199 L N 1.409 122.629 121.223 -0.006 0.000 2.362 199 L HA 0.116 4.500 4.340 0.072 0.000 0.204 199 L C 0.375 177.204 176.870 -0.070 0.000 1.060 199 L CA 0.359 55.180 54.840 -0.032 0.000 0.827 199 L CB 0.119 42.158 42.059 -0.033 0.000 1.027 199 L HN 0.570 nan 8.230 nan 0.000 0.474 200 N N 0.094 118.735 118.700 -0.098 0.000 2.260 200 N HA 0.562 5.346 4.740 0.072 0.000 0.293 200 N C -1.300 174.085 175.510 -0.208 0.000 1.058 200 N CA -0.288 52.678 53.050 -0.141 0.000 0.824 200 N CB 3.276 41.688 38.487 -0.123 0.000 1.551 200 N HN -0.082 nan 8.380 nan 0.000 0.475 201 I N 0.910 121.315 120.570 -0.275 0.000 2.533 201 I HA 0.206 4.419 4.170 0.072 0.000 0.290 201 I C 0.560 176.411 176.117 -0.444 0.000 1.056 201 I CA -0.753 60.298 61.300 -0.415 0.000 1.057 201 I CB 1.981 39.647 38.000 -0.557 0.000 1.240 201 I HN 0.447 nan 8.210 nan 0.000 0.423 202 S N 2.770 118.227 115.700 -0.406 0.000 2.572 202 S HA 0.069 4.582 4.470 0.072 0.000 0.279 202 S C 0.810 175.144 174.600 -0.444 0.000 1.341 202 S CA -0.586 57.417 58.200 -0.328 0.000 1.043 202 S CB 0.748 63.820 63.200 -0.214 0.000 0.887 202 S HN 0.720 nan 8.310 nan 0.000 0.516 203 D N 1.036 121.251 120.400 -0.308 0.000 2.350 203 D HA -0.131 4.553 4.640 0.072 0.000 0.216 203 D C 0.602 176.846 176.300 -0.092 0.000 0.968 203 D CA 0.850 54.685 54.000 -0.275 0.000 0.894 203 D CB -0.415 40.295 40.800 -0.149 0.000 0.909 203 D HN 0.805 nan 8.370 nan 0.000 0.520 204 D N -1.572 118.800 120.400 -0.047 0.000 2.369 204 D HA -0.128 4.555 4.640 0.072 0.000 0.211 204 D C 0.632 177.058 176.300 0.210 0.000 1.077 204 D CA -0.565 53.492 54.000 0.095 0.000 0.842 204 D CB -0.763 40.062 40.800 0.042 0.000 0.947 204 D HN 0.233 nan 8.370 nan 0.000 0.509 205 W N 0.416 121.654 121.300 -0.103 0.000 4.141 205 W HA -0.266 4.436 4.660 0.070 0.000 0.336 205 W C 0.294 176.726 176.519 -0.145 0.000 1.258 205 W CA 0.428 57.688 57.345 -0.142 0.000 0.747 205 W CB -1.634 27.742 29.460 -0.140 0.000 2.338 205 W HN 0.163 nan 8.180 nan 0.000 1.410 206 K N -0.838 119.570 120.400 0.014 0.000 2.352 206 K HA 0.106 4.469 4.320 0.072 0.000 0.194 206 K C 0.828 177.392 176.600 -0.060 0.000 1.038 206 K CA 1.143 57.431 56.287 0.002 0.000 1.023 206 K CB 0.329 32.841 32.500 0.020 0.000 0.840 206 K HN -0.108 nan 8.250 nan 0.000 0.519 207 T N -0.190 114.283 114.554 -0.136 0.000 2.848 207 T HA 0.535 4.928 4.350 0.072 0.000 0.285 207 T C -1.641 172.898 174.700 -0.269 0.000 0.995 207 T CA -0.709 61.291 62.100 -0.166 0.000 0.970 207 T CB 2.096 70.889 68.868 -0.125 0.000 0.976 207 T HN -0.169 nan 8.240 nan 0.000 0.441 208 V N 2.698 122.435 119.914 -0.295 0.000 2.777 208 V HA 0.550 4.714 4.120 0.072 0.000 0.306 208 V C -1.105 174.849 176.094 -0.234 0.000 1.112 208 V CA -0.732 61.356 62.300 -0.352 0.000 0.917 208 V CB 1.876 33.305 31.823 -0.656 0.000 1.018 208 V HN 0.958 nan 8.190 nan 0.000 0.426 209 E N 5.056 125.156 120.200 -0.167 0.000 2.174 209 E HA 0.463 4.856 4.350 0.072 0.000 0.282 209 E C -0.871 175.700 176.600 -0.047 0.000 0.992 209 E CA -0.449 55.893 56.400 -0.097 0.000 0.803 209 E CB 1.429 31.083 29.700 -0.076 0.000 1.090 209 E HN 0.788 nan 8.360 nan 0.000 0.396 210 Q N 3.578 123.370 119.800 -0.013 0.000 2.337 210 Q HA 0.197 4.581 4.340 0.072 0.000 0.270 210 Q C -1.575 174.469 176.000 0.074 0.000 1.043 210 Q CA -0.764 55.069 55.803 0.051 0.000 0.794 210 Q CB 1.446 30.225 28.738 0.069 0.000 1.281 210 Q HN 0.622 nan 8.270 nan 0.000 0.446 211 H N 2.707 121.779 119.070 0.003 0.000 2.621 211 H HA 0.510 5.109 4.556 0.071 0.000 0.360 211 H C -1.590 173.744 175.328 0.010 0.000 1.163 211 H CA -0.350 55.691 56.048 -0.012 0.000 1.194 211 H CB 2.194 31.947 29.762 -0.015 0.000 1.649 211 H HN 0.821 nan 8.280 nan 0.000 0.532 212 E N 2.305 122.116 120.200 -0.648 0.000 2.308 212 E HA 0.354 4.747 4.350 0.072 0.000 0.275 212 E C -1.612 174.738 176.600 -0.418 0.000 0.890 212 E CA -0.645 55.554 56.400 -0.334 0.000 0.754 212 E CB 1.780 31.388 29.700 -0.152 0.000 1.207 212 E HN 0.507 nan 8.360 nan 0.000 0.426 213 S N 1.974 117.605 115.700 -0.115 0.000 2.502 213 S HA 0.580 5.093 4.470 0.072 0.000 0.304 213 S C -1.131 173.467 174.600 -0.003 0.000 1.097 213 S CA -0.663 57.523 58.200 -0.023 0.000 1.045 213 S CB 1.683 64.941 63.200 0.096 0.000 1.019 213 S HN 0.334 nan 8.310 nan 0.000 0.481 214 V N 3.223 123.126 119.914 -0.019 0.000 2.638 214 V HA 0.568 4.732 4.120 0.072 0.000 0.306 214 V C -0.755 175.293 176.094 -0.077 0.000 1.052 214 V CA -0.689 61.573 62.300 -0.064 0.000 0.885 214 V CB 1.896 33.631 31.823 -0.147 0.000 0.999 214 V HN 0.675 nan 8.190 nan 0.000 0.424 215 V N 3.397 123.275 119.914 -0.060 0.000 2.487 215 V HA 0.815 4.979 4.120 0.072 0.000 0.298 215 V C 0.304 176.328 176.094 -0.117 0.000 1.028 215 V CA -0.568 61.699 62.300 -0.055 0.000 0.860 215 V CB 1.801 33.648 31.823 0.040 0.000 0.991 215 V HN 1.011 nan 8.190 nan 0.000 0.427 216 A N 3.533 126.167 122.820 -0.308 0.000 2.305 216 A HA 0.905 5.268 4.320 0.072 0.000 0.322 216 A C -0.061 177.398 177.584 -0.209 0.000 1.187 216 A CA -0.312 51.488 52.037 -0.394 0.000 0.825 216 A CB 1.400 19.669 19.000 -1.217 0.000 1.164 216 A HN 0.935 nan 8.150 nan 0.000 0.498 217 S N 1.005 116.700 115.700 -0.009 0.000 2.552 217 S HA 0.578 5.091 4.470 0.072 0.000 0.272 217 S C -1.072 173.648 174.600 0.200 0.000 1.150 217 S CA -0.575 57.656 58.200 0.052 0.000 0.849 217 S CB 0.447 63.762 63.200 0.191 0.000 1.113 217 S HN 0.548 nan 8.310 nan 0.000 0.458 218 Y N 1.317 121.758 120.300 0.235 0.000 2.258 218 Y HA 0.282 4.874 4.550 0.069 0.000 0.345 218 Y C 1.484 177.605 175.900 0.368 0.000 1.303 218 Y CA 0.301 58.586 58.100 0.308 0.000 1.537 218 Y CB 0.480 39.052 38.460 0.187 0.000 1.383 218 Y HN 0.660 nan 8.280 nan 0.000 0.606 219 S N 0.921 116.984 115.700 0.604 0.000 2.558 219 S HA -0.098 4.416 4.470 0.072 0.000 0.293 219 S C 0.906 175.622 174.600 0.193 0.000 1.292 219 S CA -0.292 58.087 58.200 0.299 0.000 1.063 219 S CB 0.441 63.794 63.200 0.255 0.000 0.831 219 S HN 0.692 nan 8.310 nan 0.000 0.499 220 Q N 3.598 123.455 119.800 0.096 0.000 2.311 220 Q HA 0.086 4.470 4.340 0.072 0.000 0.203 220 Q C 0.772 176.800 176.000 0.046 0.000 0.954 220 Q CA 0.615 56.455 55.803 0.062 0.000 0.885 220 Q CB -0.172 28.570 28.738 0.008 0.000 0.963 220 Q HN 0.497 nan 8.270 nan 0.000 0.471 221 V N 2.567 122.505 119.914 0.039 0.000 2.530 221 V HA 0.316 4.480 4.120 0.072 0.000 0.282 221 V C -2.293 173.826 176.094 0.043 0.000 1.048 221 V CA -2.063 60.255 62.300 0.030 0.000 0.997 221 V CB 0.691 32.523 31.823 0.015 0.000 0.987 221 V HN 0.155 nan 8.190 nan 0.000 0.477 222 P HA 0.211 nan 4.420 nan 0.000 0.268 222 P C -0.736 176.583 177.300 0.033 0.000 1.208 222 P CA 0.207 63.325 63.100 0.031 0.000 0.777 222 P CB 0.564 32.277 31.700 0.021 0.000 0.875 223 S N 0.965 116.682 115.700 0.030 0.000 2.509 223 S HA 0.255 4.769 4.470 0.072 0.000 0.297 223 S C 0.810 175.416 174.600 0.010 0.000 1.118 223 S CA -0.690 57.530 58.200 0.033 0.000 1.074 223 S CB 0.602 63.830 63.200 0.048 0.000 1.038 223 S HN 0.205 nan 8.310 nan 0.000 0.498 224 K N 2.742 123.149 120.400 0.012 0.000 2.314 224 K HA 0.180 4.544 4.320 0.072 0.000 0.198 224 K C 0.604 177.184 176.600 -0.033 0.000 1.045 224 K CA 0.438 56.722 56.287 -0.005 0.000 0.988 224 K CB -0.100 32.403 32.500 0.006 0.000 0.783 224 K HN 0.434 nan 8.250 nan 0.000 0.484 225 L N -0.057 121.135 121.223 -0.052 0.000 2.640 225 L HA 0.224 4.607 4.340 0.072 0.000 0.230 225 L C 0.870 177.555 176.870 -0.308 0.000 1.123 225 L CA 0.532 55.277 54.840 -0.158 0.000 0.900 225 L CB -0.157 41.823 42.059 -0.132 0.000 1.146 225 L HN 0.372 nan 8.230 nan 0.000 0.484 226 G N -0.659 108.028 108.800 -0.187 0.000 2.147 226 G HA2 -0.317 3.686 3.960 0.072 0.000 0.244 226 G HA3 -0.317 3.686 3.960 0.072 0.000 0.244 226 G C 0.268 175.055 174.900 -0.187 0.000 1.005 226 G CA 0.221 45.220 45.100 -0.168 0.000 0.713 226 G HN 0.491 nan 8.290 nan 0.000 0.515 227 H N 0.033 119.076 119.070 -0.045 0.000 2.511 227 H HA 0.430 5.030 4.556 0.073 0.000 0.346 227 H C 1.189 176.447 175.328 -0.117 0.000 1.128 227 H CA -0.149 55.856 56.048 -0.073 0.000 1.342 227 H CB 0.588 30.320 29.762 -0.049 0.000 1.470 227 H HN 0.437 nan 8.280 nan 0.000 0.546 228 N N 0.000 118.652 118.700 -0.081 0.000 1.763 228 N HA 0.000 4.783 4.740 0.072 0.000 0.220 228 N CA 0.000 52.833 53.050 -0.362 0.000 0.885 228 N CB 0.000 37.876 38.487 -1.018 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667