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 2dre_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDEEPVKDTN GNPLKIETRY FIQPASDNNG GGLVPANVDL SHLcPLGIVR DATA SEQUENCE TSLPYQPGLP VTISTPSSSE GNDVLTNTNI AITFDAPIWL cPSSKTWTVD DATA SEQUENCE SSSEEKYIIT GGDPKSGESF FRIEKYGNGK NTYKLVRYDN GEGKSVGSTK DATA SEQUENCE SLWGPALVLN DXXXXXXNAF PIKFREVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.006 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 3 D N -0.407 119.990 120.400 -0.004 0.000 2.334 3 D HA 0.181 4.823 4.640 0.002 0.000 0.182 3 D C -1.699 174.603 176.300 0.002 0.000 1.157 3 D CA -0.006 53.996 54.000 0.005 0.000 0.807 3 D CB 0.874 41.684 40.800 0.018 0.000 2.649 3 D HN 0.551 nan 8.370 nan 0.000 0.494 4 E N 3.307 123.505 120.200 -0.003 0.000 2.642 4 E HA 0.156 4.508 4.350 0.002 0.000 0.284 4 E C -0.565 176.028 176.600 -0.012 0.000 1.039 4 E CA -0.601 55.791 56.400 -0.012 0.000 0.777 4 E CB 1.775 31.457 29.700 -0.029 0.000 1.473 4 E HN 0.523 nan 8.360 nan 0.000 0.388 5 E N 1.963 122.163 120.200 -0.000 0.000 2.235 5 E HA 0.513 4.865 4.350 0.002 0.000 0.265 5 E C -2.761 173.828 176.600 -0.019 0.000 0.940 5 E CA -2.620 53.780 56.400 0.001 0.000 0.819 5 E CB 1.914 31.631 29.700 0.029 0.000 1.206 5 E HN -0.048 nan 8.360 nan 0.000 0.409 6 P HA 0.010 nan 4.420 nan 0.000 0.267 6 P C -0.475 176.776 177.300 -0.082 0.000 1.205 6 P CA -0.108 62.952 63.100 -0.067 0.000 0.765 6 P CB 0.670 32.342 31.700 -0.047 0.000 0.828 7 V N 4.895 124.677 119.914 -0.219 0.000 2.686 7 V HA 0.148 4.270 4.120 0.002 0.000 0.295 7 V C 0.717 176.650 176.094 -0.270 0.000 1.055 7 V CA 0.212 62.271 62.300 -0.401 0.000 1.050 7 V CB 0.368 31.724 31.823 -0.777 0.000 0.984 7 V HN 0.476 nan 8.190 nan 0.000 0.482 8 K N 2.241 122.599 120.400 -0.071 0.000 2.267 8 K HA 0.517 4.839 4.320 0.002 0.000 0.246 8 K C -0.923 175.736 176.600 0.099 0.000 0.954 8 K CA -0.881 55.423 56.287 0.030 0.000 0.824 8 K CB 1.723 34.303 32.500 0.134 0.000 1.167 8 K HN 0.853 nan 8.250 nan 0.000 0.431 9 D N -0.977 119.474 120.400 0.086 0.000 2.466 9 D HA -0.006 4.636 4.640 0.002 0.000 0.262 9 D C 1.117 177.539 176.300 0.204 0.000 1.177 9 D CA -0.511 53.596 54.000 0.179 0.000 1.035 9 D CB 0.172 41.105 40.800 0.222 0.000 1.105 9 D HN 0.585 nan 8.370 nan 0.000 0.551 10 T N -2.577 112.106 114.554 0.215 0.000 2.869 10 T HA -0.210 4.142 4.350 0.002 0.000 0.270 10 T C 0.903 175.680 174.700 0.129 0.000 1.082 10 T CA 1.020 63.219 62.100 0.164 0.000 1.123 10 T CB -0.505 68.457 68.868 0.157 0.000 0.856 10 T HN 0.378 nan 8.240 nan 0.000 0.499 11 N N 1.085 119.863 118.700 0.131 0.000 2.336 11 N HA 0.221 4.963 4.740 0.002 0.000 0.189 11 N C 1.531 177.094 175.510 0.088 0.000 1.113 11 N CA 0.722 53.832 53.050 0.100 0.000 0.858 11 N CB 0.354 38.899 38.487 0.097 0.000 0.970 11 N HN 0.721 nan 8.380 nan 0.000 0.471 12 G N 0.910 109.771 108.800 0.101 0.000 2.162 12 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 12 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 12 G C -0.098 174.846 174.900 0.074 0.000 0.976 12 G CA -0.259 44.894 45.100 0.088 0.000 0.655 12 G HN 0.279 nan 8.290 nan 0.000 0.533 13 N N 1.962 120.710 118.700 0.079 0.000 2.499 13 N HA 0.410 5.151 4.740 0.002 0.000 0.281 13 N C -2.223 173.310 175.510 0.037 0.000 1.098 13 N CA -1.330 51.757 53.050 0.061 0.000 0.979 13 N CB 1.410 39.943 38.487 0.076 0.000 1.121 13 N HN 0.188 nan 8.380 nan 0.000 0.466 14 P HA -0.042 nan 4.420 nan 0.000 0.265 14 P C -0.090 177.171 177.300 -0.065 0.000 1.187 14 P CA -0.286 62.791 63.100 -0.038 0.000 0.766 14 P CB 0.690 32.373 31.700 -0.029 0.000 0.820 15 L N 4.319 125.424 121.223 -0.195 0.000 2.416 15 L HA 0.158 4.500 4.340 0.002 0.000 0.272 15 L C 0.946 177.739 176.870 -0.129 0.000 1.161 15 L CA 0.834 55.492 54.840 -0.303 0.000 0.845 15 L CB -0.037 41.626 42.059 -0.660 0.000 1.119 15 L HN 0.250 nan 8.230 nan 0.000 0.464 16 K N 4.837 125.266 120.400 0.049 0.000 2.270 16 K HA 0.461 4.783 4.320 0.002 0.000 0.255 16 K C -0.348 176.286 176.600 0.057 0.000 0.936 16 K CA -0.853 55.460 56.287 0.044 0.000 0.809 16 K CB 2.097 34.636 32.500 0.066 0.000 1.131 16 K HN 0.483 nan 8.250 nan 0.000 0.427 17 I N -0.228 120.332 120.570 -0.017 0.000 3.194 17 I HA 0.090 4.262 4.170 0.002 0.000 0.283 17 I C 0.353 176.464 176.117 -0.010 0.000 1.199 17 I CA 0.178 61.461 61.300 -0.027 0.000 1.328 17 I CB -0.213 37.754 38.000 -0.055 0.000 1.404 17 I HN 0.659 nan 8.210 nan 0.000 0.618 18 E N 0.394 120.582 120.200 -0.021 0.000 2.539 18 E HA -0.201 4.150 4.350 0.002 0.000 0.253 18 E C -0.453 176.119 176.600 -0.047 0.000 1.145 18 E CA 0.824 57.205 56.400 -0.032 0.000 0.738 18 E CB -2.294 27.386 29.700 -0.034 0.000 1.308 18 E HN 0.832 nan 8.360 nan 0.000 0.409 19 T N 0.331 114.861 114.554 -0.041 0.000 2.886 19 T HA 0.456 4.807 4.350 0.002 0.000 0.292 19 T C 0.285 174.826 174.700 -0.265 0.000 1.012 19 T CA -0.811 61.193 62.100 -0.162 0.000 0.982 19 T CB 1.573 70.336 68.868 -0.175 0.000 1.018 19 T HN 0.015 nan 8.240 nan 0.000 0.451 20 R N 2.031 122.314 120.500 -0.361 0.000 2.389 20 R HA 0.451 4.793 4.340 0.002 0.000 0.295 20 R C -1.088 174.850 176.300 -0.603 0.000 1.075 20 R CA -0.103 55.790 56.100 -0.345 0.000 1.005 20 R CB 0.407 30.533 30.300 -0.290 0.000 0.987 20 R HN 0.588 nan 8.270 nan 0.000 0.452 21 Y N 1.430 121.643 120.300 -0.146 0.000 2.524 21 Y HA 0.336 4.887 4.550 0.002 0.000 0.347 21 Y C -0.385 175.478 175.900 -0.062 0.000 1.005 21 Y CA -0.923 57.121 58.100 -0.093 0.000 1.025 21 Y CB 1.511 40.034 38.460 0.104 0.000 1.275 21 Y HN 0.377 nan 8.280 nan 0.000 0.460 22 F N 2.947 123.074 119.950 0.295 0.000 2.394 22 F HA 0.483 5.012 4.527 0.002 0.000 0.340 22 F C 0.073 175.981 175.800 0.180 0.000 1.105 22 F CA -0.575 57.557 58.000 0.219 0.000 1.124 22 F CB 0.787 39.883 39.000 0.161 0.000 1.145 22 F HN 0.141 nan 8.300 nan 0.000 0.505 23 I N 3.660 124.432 120.570 0.336 0.000 2.312 23 I HA 0.255 4.426 4.170 0.002 0.000 0.290 23 I C -0.609 175.591 176.117 0.138 0.000 1.008 23 I CA -0.397 60.953 61.300 0.084 0.000 1.226 23 I CB 1.106 39.150 38.000 0.073 0.000 1.371 23 I HN 0.614 nan 8.210 nan 0.000 0.468 24 Q N 7.164 126.992 119.800 0.046 0.000 2.387 24 Q HA 0.482 4.824 4.340 0.002 0.000 0.273 24 Q C -2.585 173.433 176.000 0.030 0.000 1.089 24 Q CA -2.074 53.770 55.803 0.068 0.000 0.824 24 Q CB 2.177 30.945 28.738 0.051 0.000 1.367 24 Q HN 0.313 nan 8.270 nan 0.000 0.443 25 P HA -0.057 nan 4.420 nan 0.000 0.268 25 P C -0.241 176.956 177.300 -0.172 0.000 1.205 25 P CA 0.325 63.369 63.100 -0.094 0.000 0.771 25 P CB 0.730 32.401 31.700 -0.048 0.000 0.858 26 A N 3.088 125.737 122.820 -0.286 0.000 1.849 26 A HA -0.153 4.168 4.320 0.002 0.000 0.217 26 A C 1.035 178.535 177.584 -0.140 0.000 1.202 26 A CA 2.102 54.015 52.037 -0.206 0.000 0.629 26 A CB -1.565 17.270 19.000 -0.275 0.000 0.834 26 A HN 0.638 nan 8.150 nan 0.000 0.447 27 S N 0.035 115.639 115.700 -0.161 0.000 2.448 27 S HA 0.240 4.711 4.470 0.002 0.000 0.279 27 S C -0.004 174.546 174.600 -0.082 0.000 1.195 27 S CA -0.141 57.998 58.200 -0.101 0.000 1.051 27 S CB 1.086 64.229 63.200 -0.095 0.000 0.948 27 S HN 0.338 nan 8.310 nan 0.000 0.493 28 D N 3.098 123.465 120.400 -0.056 0.000 2.636 28 D HA -0.050 4.591 4.640 0.002 0.000 0.256 28 D C 0.951 177.219 176.300 -0.054 0.000 1.280 28 D CA 0.003 53.972 54.000 -0.051 0.000 0.910 28 D CB -0.549 40.230 40.800 -0.035 0.000 1.045 28 D HN 0.754 nan 8.370 nan 0.000 0.472 29 N N 0.213 118.880 118.700 -0.054 0.000 2.027 29 N HA -0.168 4.573 4.740 0.002 0.000 0.185 29 N C 0.178 175.656 175.510 -0.054 0.000 1.101 29 N CA 0.885 53.907 53.050 -0.046 0.000 0.903 29 N CB -0.616 37.846 38.487 -0.040 0.000 1.041 29 N HN 0.038 nan 8.380 nan 0.000 0.430 30 N N -1.245 117.428 118.700 -0.045 0.000 2.459 30 N HA 0.610 5.351 4.740 0.002 0.000 0.288 30 N C 0.220 175.699 175.510 -0.051 0.000 1.186 30 N CA 0.035 53.054 53.050 -0.051 0.000 0.917 30 N CB 1.413 39.883 38.487 -0.028 0.000 1.219 30 N HN 0.804 nan 8.380 nan 0.000 0.525 31 G N -1.637 107.121 108.800 -0.070 0.000 2.828 31 G HA2 0.174 4.135 3.960 0.002 0.000 0.463 31 G HA3 0.174 4.135 3.960 0.002 0.000 0.463 31 G C 0.053 174.898 174.900 -0.092 0.000 1.394 31 G CA -0.363 44.700 45.100 -0.062 0.000 0.862 31 G HN 0.850 nan 8.290 nan 0.000 0.540 32 G N -0.897 107.857 108.800 -0.076 0.000 3.247 32 G HA2 0.898 4.859 3.960 0.002 0.000 0.163 32 G HA3 0.898 4.859 3.960 0.002 0.000 0.163 32 G C 0.843 175.721 174.900 -0.036 0.000 1.206 32 G CA 0.389 45.435 45.100 -0.089 0.000 0.918 32 G HN 1.875 nan 8.290 nan 0.000 0.625 33 G N -1.225 107.549 108.800 -0.044 0.000 2.563 33 G HA2 0.480 4.441 3.960 0.002 0.000 0.283 33 G HA3 0.480 4.441 3.960 0.002 0.000 0.283 33 G C -0.285 174.663 174.900 0.080 0.000 1.309 33 G CA -0.724 44.394 45.100 0.029 0.000 1.022 33 G HN 0.473 nan 8.290 nan 0.000 0.501 34 L N -0.026 121.296 121.223 0.166 0.000 2.350 34 L HA 0.547 4.888 4.340 0.002 0.000 0.275 34 L C 0.418 177.428 176.870 0.234 0.000 1.099 34 L CA -0.596 54.351 54.840 0.178 0.000 0.808 34 L CB 1.159 43.362 42.059 0.240 0.000 1.149 34 L HN 0.430 nan 8.230 nan 0.000 0.442 35 V N 0.999 120.981 119.914 0.113 0.000 3.181 35 V HA 0.687 4.808 4.120 0.002 0.000 0.308 35 V C -2.866 173.159 176.094 -0.116 0.000 1.214 35 V CA -2.408 59.880 62.300 -0.021 0.000 1.053 35 V CB 2.079 33.839 31.823 -0.105 0.000 1.069 35 V HN 0.477 nan 8.190 nan 0.000 0.441 36 P HA 0.789 nan 4.420 nan 0.000 0.284 36 P C -0.817 176.344 177.300 -0.232 0.000 1.253 36 P CA 0.010 62.952 63.100 -0.263 0.000 0.800 36 P CB 1.424 32.882 31.700 -0.403 0.000 0.961 37 A N 2.153 124.877 122.820 -0.160 0.000 2.599 37 A HA 0.453 4.775 4.320 0.002 0.000 0.294 37 A C -1.092 176.471 177.584 -0.035 0.000 1.055 37 A CA -0.828 51.132 52.037 -0.129 0.000 0.683 37 A CB 0.825 19.741 19.000 -0.139 0.000 1.278 37 A HN 0.628 nan 8.150 nan 0.000 0.412 38 N N 0.958 119.695 118.700 0.063 0.000 2.518 38 N HA 0.176 4.917 4.740 0.002 0.000 0.266 38 N C 1.036 176.556 175.510 0.017 0.000 1.196 38 N CA 0.364 53.439 53.050 0.041 0.000 0.947 38 N CB 1.467 40.007 38.487 0.087 0.000 1.098 38 N HN 1.179 nan 8.380 nan 0.000 0.450 39 V N -1.958 117.868 119.914 -0.148 0.000 3.052 39 V HA 0.067 4.189 4.120 0.002 0.000 0.254 39 V C 0.179 176.162 176.094 -0.185 0.000 1.100 39 V CA 1.162 63.291 62.300 -0.285 0.000 1.112 39 V CB -1.013 30.321 31.823 -0.815 0.000 0.738 39 V HN 0.863 nan 8.190 nan 0.000 0.469 40 D N -1.207 119.119 120.400 -0.123 0.000 2.921 40 D HA 0.311 4.952 4.640 0.002 0.000 0.329 40 D C 0.132 176.387 176.300 -0.076 0.000 1.293 40 D CA -0.658 53.282 54.000 -0.099 0.000 0.964 40 D CB 0.591 41.360 40.800 -0.051 0.000 1.435 40 D HN -0.059 nan 8.370 nan 0.000 0.548 41 L N 0.343 121.522 121.223 -0.073 0.000 2.628 41 L HA 0.194 4.535 4.340 0.002 0.000 0.229 41 L C 1.454 178.307 176.870 -0.027 0.000 1.137 41 L CA 0.469 55.276 54.840 -0.054 0.000 0.909 41 L CB -0.208 41.809 42.059 -0.071 0.000 1.137 41 L HN 0.500 nan 8.230 nan 0.000 0.470 42 S N -2.447 113.234 115.700 -0.032 0.000 2.517 42 S HA 0.087 4.558 4.470 0.002 0.000 0.214 42 S C 0.494 175.091 174.600 -0.004 0.000 0.991 42 S CA -0.090 58.073 58.200 -0.062 0.000 0.906 42 S CB 0.026 63.142 63.200 -0.140 0.000 0.789 42 S HN 0.462 nan 8.310 nan 0.000 0.513 43 H N -0.815 118.243 119.070 -0.019 0.000 3.029 43 H HA 0.408 4.966 4.556 0.003 0.000 0.358 43 H C -0.260 175.053 175.328 -0.025 0.000 1.129 43 H CA -0.741 55.297 56.048 -0.016 0.000 1.230 43 H CB 1.708 31.465 29.762 -0.009 0.000 1.827 43 H HN 0.002 nan 8.280 nan 0.000 0.530 44 L N 1.063 122.315 121.223 0.047 0.000 2.357 44 L HA 0.218 4.560 4.340 0.002 0.000 0.211 44 L C -0.091 176.728 176.870 -0.085 0.000 1.075 44 L CA 0.786 55.612 54.840 -0.023 0.000 0.830 44 L CB 0.655 42.691 42.059 -0.039 0.000 0.996 44 L HN 0.445 nan 8.230 nan 0.000 0.467 45 c N -0.283 118.228 118.600 -0.147 0.000 2.609 45 c HA 0.484 5.056 4.570 0.002 0.000 0.313 45 c C -1.971 171.965 174.090 -0.257 0.000 1.175 45 c CA -1.292 54.943 56.329 -0.158 0.000 1.434 45 c CB 1.846 44.278 42.510 -0.131 0.000 2.005 45 c HN 0.117 nan 8.230 nan 0.000 0.471 46 P HA 0.428 nan 4.420 nan 0.000 0.286 46 P C -1.316 175.986 177.300 0.003 0.000 1.293 46 P CA -0.178 62.930 63.100 0.013 0.000 0.770 46 P CB 0.737 32.485 31.700 0.080 0.000 1.206 47 L N -0.673 120.579 121.223 0.048 0.000 2.325 47 L HA 0.565 4.907 4.340 0.002 0.000 0.278 47 L C 1.211 178.078 176.870 -0.005 0.000 1.023 47 L CA -0.600 54.238 54.840 -0.005 0.000 0.811 47 L CB 1.377 43.411 42.059 -0.041 0.000 1.249 47 L HN 0.470 nan 8.230 nan 0.000 0.431 48 G N 2.194 110.941 108.800 -0.088 0.000 2.543 48 G HA2 0.533 4.494 3.960 0.002 0.000 0.290 48 G HA3 0.533 4.494 3.960 0.002 0.000 0.290 48 G C -0.499 174.317 174.900 -0.140 0.000 1.310 48 G CA -0.533 44.476 45.100 -0.151 0.000 1.025 48 G HN 0.322 nan 8.290 nan 0.000 0.502 49 I N 0.766 121.207 120.570 -0.215 0.000 2.382 49 I HA 0.387 4.558 4.170 0.002 0.000 0.286 49 I C -0.393 175.610 176.117 -0.191 0.000 1.002 49 I CA -0.537 60.615 61.300 -0.247 0.000 1.135 49 I CB 0.780 38.434 38.000 -0.577 0.000 1.288 49 I HN -0.016 nan 8.210 nan 0.000 0.448 50 V N 6.271 126.117 119.914 -0.114 0.000 2.914 50 V HA 0.479 4.600 4.120 0.002 0.000 0.314 50 V C 0.279 176.339 176.094 -0.056 0.000 1.084 50 V CA -0.984 61.262 62.300 -0.090 0.000 0.963 50 V CB 3.136 34.938 31.823 -0.035 0.000 1.025 50 V HN 0.666 nan 8.190 nan 0.000 0.432 51 R N 1.615 122.092 120.500 -0.038 0.000 2.234 51 R HA 0.319 4.661 4.340 0.002 0.000 0.324 51 R C 0.027 176.331 176.300 0.007 0.000 1.054 51 R CA -0.070 56.041 56.100 0.018 0.000 0.912 51 R CB 1.074 31.428 30.300 0.090 0.000 1.030 51 R HN 0.865 nan 8.270 nan 0.000 0.455 52 T N 1.379 115.923 114.554 -0.018 0.000 2.926 52 T HA 0.001 4.353 4.350 0.002 0.000 0.307 52 T C 1.287 175.969 174.700 -0.031 0.000 1.059 52 T CA -0.025 62.046 62.100 -0.048 0.000 1.122 52 T CB 0.706 69.526 68.868 -0.080 0.000 0.972 52 T HN 0.724 nan 8.240 nan 0.000 0.545 53 S N 4.003 119.689 115.700 -0.024 0.000 2.558 53 S HA 0.217 4.688 4.470 0.002 0.000 0.217 53 S C 0.727 175.297 174.600 -0.050 0.000 0.975 53 S CA -0.281 57.909 58.200 -0.018 0.000 0.912 53 S CB -0.301 62.909 63.200 0.016 0.000 0.776 53 S HN 0.649 nan 8.310 nan 0.000 0.526 54 L N 3.381 124.564 121.223 -0.066 0.000 2.315 54 L HA 0.253 4.594 4.340 0.002 0.000 0.283 54 L C -1.077 175.704 176.870 -0.148 0.000 1.089 54 L CA -1.844 52.948 54.840 -0.079 0.000 0.833 54 L CB 0.620 42.646 42.059 -0.055 0.000 1.170 54 L HN 0.036 nan 8.230 nan 0.000 0.442 55 P HA -0.206 nan 4.420 nan 0.000 0.219 55 P C 0.641 177.520 177.300 -0.701 0.000 1.146 55 P CA 1.652 64.438 63.100 -0.523 0.000 0.808 55 P CB 0.085 31.355 31.700 -0.716 0.000 0.779 56 Y N -1.197 119.073 120.300 -0.051 0.000 2.555 56 Y HA 0.231 4.782 4.550 0.002 0.000 0.259 56 Y C 1.030 176.871 175.900 -0.097 0.000 1.179 56 Y CA -0.577 57.484 58.100 -0.065 0.000 1.230 56 Y CB -0.001 38.430 38.460 -0.048 0.000 1.146 56 Y HN -0.119 nan 8.280 nan 0.000 0.526 57 Q N 2.711 122.484 119.800 -0.044 0.000 2.337 57 Q HA 0.128 4.470 4.340 0.002 0.000 0.255 57 Q C -1.681 174.214 176.000 -0.175 0.000 0.997 57 Q CA -2.338 53.413 55.803 -0.086 0.000 0.925 57 Q CB 1.107 29.799 28.738 -0.078 0.000 1.212 57 Q HN 0.201 nan 8.270 nan 0.000 0.436 58 P HA -0.105 nan 4.420 nan 0.000 0.222 58 P C 0.269 177.233 177.300 -0.559 0.000 1.147 58 P CA 1.234 63.916 63.100 -0.696 0.000 0.790 58 P CB 0.558 31.408 31.700 -1.416 0.000 0.780 59 G N -0.326 108.333 108.800 -0.234 0.000 2.555 59 G HA2 -0.042 3.919 3.960 0.002 0.000 0.686 59 G HA3 -0.042 3.919 3.960 0.002 0.000 0.686 59 G C -1.764 173.299 174.900 0.272 0.000 1.275 59 G CA -0.591 44.545 45.100 0.060 0.000 0.871 59 G HN 0.366 nan 8.290 nan 0.000 0.603 60 L N 2.909 124.319 121.223 0.311 0.000 2.265 60 L HA 0.621 4.962 4.340 0.002 0.000 0.288 60 L C -1.352 175.850 176.870 0.554 0.000 1.058 60 L CA -1.817 53.220 54.840 0.329 0.000 0.809 60 L CB 0.882 42.950 42.059 0.016 0.000 1.179 60 L HN 0.537 nan 8.230 nan 0.000 0.429 61 P HA 0.097 nan 4.420 nan 0.000 0.268 61 P C -0.981 176.503 177.300 0.306 0.000 1.208 61 P CA -0.004 63.238 63.100 0.237 0.000 0.777 61 P CB 1.035 32.675 31.700 -0.100 0.000 0.875 62 V N -0.965 119.060 119.914 0.184 0.000 3.126 62 V HA 0.878 5.000 4.120 0.002 0.000 0.314 62 V C -0.320 175.786 176.094 0.020 0.000 1.138 62 V CA -0.790 61.556 62.300 0.076 0.000 1.034 62 V CB 1.692 33.434 31.823 -0.135 0.000 1.075 62 V HN 0.738 nan 8.190 nan 0.000 0.442 63 T N -0.018 114.512 114.554 -0.039 0.000 2.887 63 T HA 0.807 5.159 4.350 0.002 0.000 0.288 63 T C -0.591 174.063 174.700 -0.076 0.000 1.021 63 T CA -0.579 61.506 62.100 -0.025 0.000 1.000 63 T CB 1.617 70.462 68.868 -0.037 0.000 1.034 63 T HN 0.762 nan 8.240 nan 0.000 0.467 64 I N 2.488 123.024 120.570 -0.057 0.000 2.441 64 I HA 0.527 4.698 4.170 0.002 0.000 0.295 64 I C 0.294 176.360 176.117 -0.085 0.000 0.994 64 I CA -0.849 60.384 61.300 -0.111 0.000 1.144 64 I CB 2.092 39.991 38.000 -0.168 0.000 1.314 64 I HN 0.912 nan 8.210 nan 0.000 0.445 65 S N 2.358 118.010 115.700 -0.080 0.000 2.536 65 S HA 0.517 4.989 4.470 0.002 0.000 0.298 65 S C -0.473 174.075 174.600 -0.086 0.000 1.083 65 S CA -0.709 57.453 58.200 -0.063 0.000 0.995 65 S CB 2.037 65.219 63.200 -0.030 0.000 1.058 65 S HN 0.579 nan 8.310 nan 0.000 0.488 66 T N 2.986 117.482 114.554 -0.096 0.000 2.874 66 T HA 0.475 4.826 4.350 0.002 0.000 0.321 66 T C -1.664 172.940 174.700 -0.159 0.000 1.075 66 T CA -1.883 60.132 62.100 -0.141 0.000 0.966 66 T CB 0.383 69.173 68.868 -0.129 0.000 1.001 66 T HN 0.496 nan 8.240 nan 0.000 0.476 67 P HA -0.065 nan 4.420 nan 0.000 0.205 67 P C 0.749 177.920 177.300 -0.215 0.000 1.181 67 P CA 0.982 63.901 63.100 -0.302 0.000 0.933 67 P CB -0.055 31.052 31.700 -0.990 0.000 0.775 68 S N -0.807 114.720 115.700 -0.289 0.000 2.930 68 S HA 0.189 4.660 4.470 0.002 0.000 0.257 68 S C 0.944 175.468 174.600 -0.126 0.000 1.208 68 S CA 0.267 58.367 58.200 -0.167 0.000 1.233 68 S CB -0.911 62.189 63.200 -0.168 0.000 0.900 68 S HN 0.316 nan 8.310 nan 0.000 0.472 69 S N -0.728 114.907 115.700 -0.110 0.000 3.330 69 S HA 0.245 4.716 4.470 0.002 0.000 0.259 69 S C 0.450 175.011 174.600 -0.064 0.000 1.095 69 S CA -0.206 57.942 58.200 -0.086 0.000 0.841 69 S CB -0.253 62.888 63.200 -0.098 0.000 0.890 69 S HN 0.303 nan 8.310 nan 0.000 0.446 70 S N 2.395 118.060 115.700 -0.060 0.000 3.272 70 S HA -0.163 4.309 4.470 0.002 0.000 0.355 70 S C -0.163 174.411 174.600 -0.044 0.000 0.875 70 S CA 1.050 59.222 58.200 -0.047 0.000 1.357 70 S CB -1.142 62.036 63.200 -0.037 0.000 1.069 70 S HN 0.845 nan 8.310 nan 0.000 0.561 71 E N 1.067 121.239 120.200 -0.046 0.000 3.586 71 E HA 0.535 4.886 4.350 0.002 0.000 0.175 71 E C 0.410 176.985 176.600 -0.041 0.000 0.980 71 E CA -0.326 56.049 56.400 -0.042 0.000 1.391 71 E CB 0.567 30.239 29.700 -0.047 0.000 1.101 71 E HN 0.996 nan 8.360 nan 0.000 0.440 72 G N 1.259 110.036 108.800 -0.038 0.000 2.566 72 G HA2 -0.203 3.758 3.960 0.002 0.000 0.599 72 G HA3 -0.203 3.758 3.960 0.002 0.000 0.599 72 G C -0.626 174.250 174.900 -0.041 0.000 1.292 72 G CA -0.468 44.610 45.100 -0.036 0.000 0.922 72 G HN 0.079 nan 8.290 nan 0.000 0.514 73 N N 1.201 119.878 118.700 -0.038 0.000 2.273 73 N HA 0.190 4.931 4.740 0.002 0.000 0.231 73 N C -0.583 174.898 175.510 -0.049 0.000 1.134 73 N CA 0.137 53.163 53.050 -0.041 0.000 0.856 73 N CB 0.400 38.870 38.487 -0.030 0.000 1.068 73 N HN 0.525 nan 8.380 nan 0.000 0.510 74 D N 0.499 120.864 120.400 -0.060 0.000 2.177 74 D HA 0.190 4.831 4.640 0.002 0.000 0.247 74 D C 0.192 176.424 176.300 -0.113 0.000 1.063 74 D CA -0.287 53.666 54.000 -0.079 0.000 0.867 74 D CB 2.710 43.469 40.800 -0.068 0.000 1.168 74 D HN -0.231 nan 8.370 nan 0.000 0.445 75 V N 3.012 122.827 119.914 -0.164 0.000 2.498 75 V HA 0.283 4.404 4.120 0.002 0.000 0.279 75 V C 0.471 176.440 176.094 -0.208 0.000 1.048 75 V CA -0.462 61.711 62.300 -0.211 0.000 0.967 75 V CB 1.107 32.737 31.823 -0.322 0.000 0.988 75 V HN 0.288 nan 8.190 nan 0.000 0.473 76 L N 3.806 124.927 121.223 -0.170 0.000 2.333 76 L HA 0.581 4.922 4.340 0.002 0.000 0.269 76 L C 0.660 177.453 176.870 -0.127 0.000 1.010 76 L CA -0.662 54.098 54.840 -0.134 0.000 0.818 76 L CB 2.288 44.293 42.059 -0.090 0.000 1.306 76 L HN 0.752 nan 8.230 nan 0.000 0.430 77 T N -1.969 112.533 114.554 -0.086 0.000 2.813 77 T HA 0.116 4.468 4.350 0.002 0.000 0.297 77 T C 0.694 175.392 174.700 -0.003 0.000 1.036 77 T CA -0.387 61.694 62.100 -0.032 0.000 1.044 77 T CB 0.451 69.350 68.868 0.053 0.000 0.993 77 T HN 0.694 nan 8.240 nan 0.000 0.535 78 N N -0.191 118.533 118.700 0.040 0.000 2.708 78 N HA -0.168 4.573 4.740 0.002 0.000 0.249 78 N C -0.082 175.418 175.510 -0.017 0.000 1.097 78 N CA 1.532 54.607 53.050 0.041 0.000 0.710 78 N CB -1.936 36.572 38.487 0.034 0.000 1.032 78 N HN 1.184 nan 8.380 nan 0.000 0.551 79 T N -2.900 111.633 114.554 -0.034 0.000 2.881 79 T HA 0.421 4.773 4.350 0.002 0.000 0.290 79 T C -0.122 174.518 174.700 -0.100 0.000 1.000 79 T CA -0.859 61.190 62.100 -0.084 0.000 0.978 79 T CB 1.494 70.301 68.868 -0.102 0.000 0.997 79 T HN 0.113 nan 8.240 nan 0.000 0.443 80 N N 1.873 120.476 118.700 -0.161 0.000 2.359 80 N HA 0.363 5.104 4.740 0.002 0.000 0.261 80 N C -0.168 175.162 175.510 -0.300 0.000 1.267 80 N CA 0.120 53.019 53.050 -0.252 0.000 0.864 80 N CB -0.027 38.155 38.487 -0.509 0.000 1.063 80 N HN 0.704 nan 8.380 nan 0.000 0.474 81 I N -1.041 119.434 120.570 -0.157 0.000 3.095 81 I HA 0.829 5.001 4.170 0.002 0.000 0.310 81 I C -0.983 175.166 176.117 0.054 0.000 1.196 81 I CA -1.316 59.917 61.300 -0.111 0.000 0.985 81 I CB 1.976 39.919 38.000 -0.095 0.000 1.250 81 I HN 0.324 nan 8.210 nan 0.000 0.446 82 A N 3.850 126.698 122.820 0.047 0.000 2.365 82 A HA 0.924 5.245 4.320 0.002 0.000 0.318 82 A C -0.830 176.727 177.584 -0.045 0.000 1.091 82 A CA -0.609 51.506 52.037 0.130 0.000 0.763 82 A CB 0.877 19.978 19.000 0.168 0.000 1.248 82 A HN 0.701 nan 8.150 nan 0.000 0.442 83 I N 1.638 122.122 120.570 -0.144 0.000 2.389 83 I HA 0.423 4.594 4.170 0.002 0.000 0.288 83 I C -0.467 175.335 176.117 -0.525 0.000 0.999 83 I CA -0.152 60.833 61.300 -0.526 0.000 1.129 83 I CB 2.257 39.562 38.000 -1.157 0.000 1.288 83 I HN 0.549 nan 8.210 nan 0.000 0.444 84 T N 5.803 120.128 114.554 -0.382 0.000 2.840 84 T HA 0.470 4.821 4.350 0.002 0.000 0.287 84 T C -0.241 174.398 174.700 -0.103 0.000 0.991 84 T CA -0.454 61.528 62.100 -0.197 0.000 0.964 84 T CB 0.785 69.596 68.868 -0.094 0.000 0.954 84 T HN 0.127 nan 8.240 nan 0.000 0.438 85 F N 2.295 122.277 119.950 0.054 0.000 2.545 85 F HA 0.162 4.690 4.527 0.002 0.000 0.348 85 F C 1.238 177.029 175.800 -0.016 0.000 1.163 85 F CA 0.023 58.087 58.000 0.107 0.000 1.331 85 F CB 0.580 39.695 39.000 0.191 0.000 1.138 85 F HN 0.426 nan 8.300 nan 0.000 0.602 86 D N 2.111 122.676 120.400 0.274 0.000 2.471 86 D HA 0.579 5.220 4.640 0.002 0.000 0.245 86 D C -1.461 174.925 176.300 0.142 0.000 1.116 86 D CA -0.138 53.937 54.000 0.125 0.000 0.853 86 D CB 1.484 42.323 40.800 0.066 0.000 1.123 86 D HN 0.622 nan 8.370 nan 0.000 0.540 87 A N 4.266 127.159 122.820 0.122 0.000 2.574 87 A HA 0.561 4.883 4.320 0.002 0.000 0.297 87 A C -2.309 175.347 177.584 0.121 0.000 1.062 87 A CA -0.876 51.249 52.037 0.146 0.000 0.686 87 A CB 1.889 21.033 19.000 0.241 0.000 1.285 87 A HN 0.397 nan 8.150 nan 0.000 0.403 88 P HA 0.101 nan 4.420 nan 0.000 0.233 88 P C 0.219 177.579 177.300 0.099 0.000 1.167 88 P CA 0.946 64.093 63.100 0.078 0.000 0.770 88 P CB -0.236 31.497 31.700 0.056 0.000 0.837 89 I N -6.134 114.520 120.570 0.140 0.000 2.969 89 I HA 0.641 4.812 4.170 0.002 0.000 0.307 89 I C -1.632 174.666 176.117 0.302 0.000 1.149 89 I CA -1.339 60.056 61.300 0.158 0.000 1.008 89 I CB 2.719 40.767 38.000 0.081 0.000 1.232 89 I HN -0.155 nan 8.210 nan 0.000 0.435 90 W N 6.227 127.527 121.300 0.000 0.000 3.326 90 W HA 0.403 5.063 4.660 0.001 0.000 0.333 90 W C -1.000 175.516 176.519 -0.006 0.000 1.108 90 W CA -0.659 56.686 57.345 -0.000 0.000 1.245 90 W CB 2.005 31.479 29.460 0.024 0.000 1.331 90 W HN 0.584 nan 8.180 nan 0.000 0.464 91 L N 3.966 124.950 121.223 -0.400 0.000 2.599 91 L HA 0.108 4.449 4.340 0.002 0.000 0.230 91 L C 0.482 177.206 176.870 -0.244 0.000 1.141 91 L CA 0.571 55.245 54.840 -0.277 0.000 0.877 91 L CB -0.414 41.468 42.059 -0.294 0.000 1.009 91 L HN 0.142 nan 8.230 nan 0.000 0.447 92 c N 0.010 118.439 118.600 -0.284 0.000 2.529 92 c HA 0.393 4.964 4.570 0.002 0.000 0.329 92 c C -1.556 172.640 174.090 0.176 0.000 1.194 92 c CA -0.915 55.379 56.329 -0.057 0.000 1.779 92 c CB 1.940 44.413 42.510 -0.061 0.000 2.322 92 c HN 0.107 nan 8.230 nan 0.000 0.500 93 P HA 0.116 nan 4.420 nan 0.000 0.235 93 P C -0.291 177.090 177.300 0.137 0.000 1.725 93 P CA 0.493 63.665 63.100 0.120 0.000 0.894 93 P CB -0.066 31.670 31.700 0.059 0.000 1.704 94 S N -1.621 114.211 115.700 0.221 0.000 2.705 94 S HA 0.567 5.039 4.470 0.002 0.000 0.280 94 S C -0.108 174.580 174.600 0.147 0.000 1.174 94 S CA -0.665 57.637 58.200 0.171 0.000 0.823 94 S CB 0.945 64.244 63.200 0.166 0.000 1.162 94 S HN 0.188 nan 8.310 nan 0.000 0.487 95 S N 0.088 115.819 115.700 0.052 0.000 2.617 95 S HA 0.370 4.842 4.470 0.002 0.000 0.259 95 S C 0.220 174.686 174.600 -0.224 0.000 1.301 95 S CA -0.551 57.594 58.200 -0.091 0.000 0.984 95 S CB 0.122 63.300 63.200 -0.036 0.000 0.954 95 S HN 0.743 nan 8.310 nan 0.000 0.572 96 K N 0.070 120.219 120.400 -0.418 0.000 2.410 96 K HA 0.176 4.497 4.320 0.002 0.000 0.200 96 K C -0.260 176.333 176.600 -0.012 0.000 1.023 96 K CA -0.000 55.975 56.287 -0.520 0.000 1.149 96 K CB 0.211 32.273 32.500 -0.730 0.000 0.859 96 K HN 0.502 nan 8.250 nan 0.000 0.514 97 T N 1.287 115.870 114.554 0.049 0.000 2.817 97 T HA 0.145 4.496 4.350 0.002 0.000 0.293 97 T C -0.432 174.465 174.700 0.329 0.000 0.964 97 T CA -0.518 61.671 62.100 0.149 0.000 1.085 97 T CB 0.412 69.332 68.868 0.085 0.000 0.921 97 T HN 0.087 nan 8.240 nan 0.000 0.502 98 W N 2.345 123.650 121.300 0.007 0.000 2.190 98 W HA 0.514 5.175 4.660 0.002 0.000 0.330 98 W C 1.018 177.693 176.519 0.261 0.000 1.299 98 W CA -0.366 57.026 57.345 0.078 0.000 1.215 98 W CB -0.049 29.375 29.460 -0.059 0.000 1.147 98 W HN 0.584 nan 8.180 nan 0.000 0.563 99 T N 0.140 114.981 114.554 0.478 0.000 2.665 99 T HA 0.604 4.956 4.350 0.002 0.000 0.303 99 T C -1.612 173.296 174.700 0.347 0.000 1.334 99 T CA -0.641 61.689 62.100 0.382 0.000 1.011 99 T CB 0.742 69.723 68.868 0.188 0.000 1.573 99 T HN 0.018 nan 8.240 nan 0.000 0.492 100 V N 2.540 122.584 119.914 0.218 0.000 2.483 100 V HA 0.426 4.547 4.120 0.002 0.000 0.295 100 V C -0.195 175.975 176.094 0.127 0.000 1.035 100 V CA -0.574 61.838 62.300 0.186 0.000 0.896 100 V CB 1.566 33.472 31.823 0.137 0.000 0.986 100 V HN 0.909 nan 8.190 nan 0.000 0.447 101 D N 2.598 123.079 120.400 0.136 0.000 2.688 101 D HA 0.109 4.750 4.640 0.002 0.000 0.228 101 D C 1.458 177.807 176.300 0.082 0.000 1.116 101 D CA 0.263 54.337 54.000 0.123 0.000 1.023 101 D CB 0.207 41.115 40.800 0.181 0.000 1.100 101 D HN 0.519 nan 8.370 nan 0.000 0.487 102 S N 0.171 115.907 115.700 0.061 0.000 2.413 102 S HA -0.215 4.256 4.470 0.002 0.000 0.237 102 S C 1.312 175.929 174.600 0.028 0.000 1.044 102 S CA 1.372 59.593 58.200 0.035 0.000 1.024 102 S CB -0.254 62.961 63.200 0.025 0.000 0.829 102 S HN 0.576 nan 8.310 nan 0.000 0.475 103 S N 1.101 116.825 115.700 0.040 0.000 2.979 103 S HA 0.526 4.997 4.470 0.002 0.000 0.210 103 S C -0.179 174.443 174.600 0.037 0.000 1.364 103 S CA -0.502 57.718 58.200 0.033 0.000 1.208 103 S CB -0.037 63.186 63.200 0.038 0.000 1.167 103 S HN 0.343 nan 8.310 nan 0.000 0.519 104 S N 0.098 115.810 115.700 0.019 0.000 2.543 104 S HA 0.361 4.832 4.470 0.002 0.000 0.271 104 S C 0.072 174.639 174.600 -0.056 0.000 1.148 104 S CA -0.994 57.208 58.200 0.004 0.000 0.914 104 S CB 1.001 64.233 63.200 0.052 0.000 1.096 104 S HN 0.369 nan 8.310 nan 0.000 0.471 105 E N 1.236 121.395 120.200 -0.068 0.000 2.510 105 E HA -0.075 4.276 4.350 0.002 0.000 0.202 105 E C 0.430 176.941 176.600 -0.148 0.000 1.072 105 E CA 1.059 57.408 56.400 -0.084 0.000 0.883 105 E CB -0.244 29.419 29.700 -0.063 0.000 0.818 105 E HN 0.743 nan 8.360 nan 0.000 0.548 106 E N 0.116 120.156 120.200 -0.267 0.000 2.447 106 E HA 0.087 4.438 4.350 0.002 0.000 0.204 106 E C -0.081 176.303 176.600 -0.361 0.000 0.977 106 E CA -0.168 55.975 56.400 -0.429 0.000 0.950 106 E CB 0.432 29.567 29.700 -0.942 0.000 0.975 106 E HN -0.131 nan 8.360 nan 0.000 0.496 107 K N 0.301 120.560 120.400 -0.235 0.000 3.150 107 K HA -0.188 4.133 4.320 0.002 0.000 0.267 107 K C -1.160 175.422 176.600 -0.031 0.000 1.028 107 K CA 0.365 56.603 56.287 -0.082 0.000 0.753 107 K CB -2.892 29.585 32.500 -0.038 0.000 1.288 107 K HN 0.339 nan 8.250 nan 0.000 0.473 108 Y N 0.023 120.335 120.300 0.020 0.000 2.652 108 Y HA -0.018 4.533 4.550 0.002 0.000 0.344 108 Y C 1.745 177.655 175.900 0.017 0.000 1.254 108 Y CA -0.505 57.596 58.100 0.002 0.000 1.480 108 Y CB 0.430 38.889 38.460 -0.003 0.000 1.345 108 Y HN 0.047 nan 8.280 nan 0.000 0.617 109 I N 4.844 125.515 120.570 0.169 0.000 2.365 109 I HA 0.265 4.436 4.170 0.002 0.000 0.291 109 I C 0.213 176.331 176.117 0.001 0.000 1.004 109 I CA -0.349 60.998 61.300 0.077 0.000 1.311 109 I CB 0.148 38.105 38.000 -0.071 0.000 1.401 109 I HN 0.519 nan 8.210 nan 0.000 0.491 110 I N 2.348 122.952 120.570 0.056 0.000 3.239 110 I HA 0.710 4.881 4.170 0.002 0.000 0.314 110 I C 0.287 176.461 176.117 0.094 0.000 1.126 110 I CA -0.801 60.525 61.300 0.044 0.000 0.973 110 I CB 2.140 40.197 38.000 0.096 0.000 1.252 110 I HN 0.527 nan 8.210 nan 0.000 0.463 111 T N -1.721 112.934 114.554 0.168 0.000 2.849 111 T HA 0.619 4.970 4.350 0.002 0.000 0.276 111 T C 0.887 175.725 174.700 0.230 0.000 0.971 111 T CA 0.000 62.269 62.100 0.281 0.000 0.949 111 T CB 0.953 70.140 68.868 0.531 0.000 1.093 111 T HN 1.963 nan 8.240 nan 0.000 0.545 112 G N -0.854 108.072 108.800 0.210 0.000 2.141 112 G HA2 0.038 4.000 3.960 0.002 0.000 0.231 112 G HA3 0.038 4.000 3.960 0.002 0.000 0.231 112 G C 0.397 175.359 174.900 0.105 0.000 0.984 112 G CA -0.003 45.186 45.100 0.148 0.000 0.660 112 G HN 1.214 nan 8.290 nan 0.000 0.525 113 G N -0.807 108.062 108.800 0.115 0.000 2.528 113 G HA2 0.486 4.447 3.960 0.002 0.000 0.289 113 G HA3 0.486 4.447 3.960 0.002 0.000 0.289 113 G C -0.694 174.234 174.900 0.045 0.000 1.192 113 G CA 0.180 45.328 45.100 0.081 0.000 0.921 113 G HN 0.202 nan 8.290 nan 0.000 0.512 114 D N 0.457 120.860 120.400 0.006 0.000 2.313 114 D HA 0.226 4.868 4.640 0.002 0.000 0.239 114 D C -1.180 175.116 176.300 -0.007 0.000 1.142 114 D CA -2.060 51.935 54.000 -0.008 0.000 0.847 114 D CB 1.973 42.753 40.800 -0.034 0.000 1.082 114 D HN 0.035 nan 8.370 nan 0.000 0.480 115 P HA -0.092 nan 4.420 nan 0.000 0.236 115 P C 0.232 177.621 177.300 0.148 0.000 1.172 115 P CA 0.750 63.900 63.100 0.084 0.000 0.759 115 P CB 0.370 32.104 31.700 0.056 0.000 0.843 116 K N -1.131 119.312 120.400 0.072 0.000 2.413 116 K HA 0.185 4.506 4.320 0.002 0.000 0.204 116 K C 0.613 177.193 176.600 -0.034 0.000 1.041 116 K CA -0.103 56.253 56.287 0.115 0.000 1.082 116 K CB 0.749 33.294 32.500 0.076 0.000 0.871 116 K HN -0.072 nan 8.250 nan 0.000 0.535 117 S N -0.679 114.868 115.700 -0.254 0.000 2.549 117 S HA 0.358 4.830 4.470 0.002 0.000 0.297 117 S C 1.293 175.307 174.600 -0.978 0.000 1.115 117 S CA -0.616 57.343 58.200 -0.401 0.000 1.059 117 S CB 1.404 64.464 63.200 -0.233 0.000 1.046 117 S HN 0.315 nan 8.310 nan 0.000 0.506 118 G N 2.500 110.803 108.800 -0.829 0.000 2.499 118 G HA2 -0.228 3.733 3.960 0.002 0.000 0.221 118 G HA3 -0.228 3.733 3.960 0.002 0.000 0.221 118 G C 1.153 175.665 174.900 -0.648 0.000 1.109 118 G CA 1.168 45.715 45.100 -0.922 0.000 0.749 118 G HN 0.943 nan 8.290 nan 0.000 0.568 119 E N 0.210 120.145 120.200 -0.442 0.000 2.118 119 E HA -0.075 4.277 4.350 0.002 0.000 0.195 119 E C 1.500 177.938 176.600 -0.270 0.000 0.992 119 E CA 1.361 57.602 56.400 -0.265 0.000 0.804 119 E CB -0.311 29.295 29.700 -0.157 0.000 0.741 119 E HN 0.295 nan 8.360 nan 0.000 0.458 120 S N 0.128 115.635 115.700 -0.322 0.000 2.552 120 S HA 0.272 4.743 4.470 0.002 0.000 0.246 120 S C -0.641 174.002 174.600 0.072 0.000 1.019 120 S CA -0.532 57.614 58.200 -0.090 0.000 1.045 120 S CB -0.261 62.956 63.200 0.029 0.000 0.784 120 S HN 0.173 nan 8.310 nan 0.000 0.453 121 F N 1.343 121.160 119.950 -0.222 0.000 2.436 121 F HA 0.573 5.101 4.527 0.002 0.000 0.340 121 F C -0.210 175.372 175.800 -0.363 0.000 1.113 121 F CA -1.157 56.748 58.000 -0.158 0.000 1.022 121 F CB 1.050 39.996 39.000 -0.090 0.000 1.128 121 F HN 0.099 nan 8.300 nan 0.000 0.466 122 F N 1.263 121.362 119.950 0.249 0.000 2.620 122 F HA 0.641 5.169 4.527 0.002 0.000 0.320 122 F C -0.326 175.557 175.800 0.138 0.000 1.069 122 F CA -1.077 57.036 58.000 0.189 0.000 0.953 122 F CB 2.088 41.179 39.000 0.152 0.000 1.322 122 F HN 0.230 nan 8.300 nan 0.000 0.479 123 R N 1.198 121.923 120.500 0.374 0.000 2.599 123 R HA 0.643 4.985 4.340 0.002 0.000 0.295 123 R C -1.415 175.022 176.300 0.229 0.000 0.963 123 R CA -0.756 55.494 56.100 0.249 0.000 0.883 123 R CB 2.136 32.617 30.300 0.300 0.000 1.171 123 R HN 0.522 nan 8.270 nan 0.000 0.450 124 I N 2.542 123.192 120.570 0.133 0.000 2.315 124 I HA 0.228 4.399 4.170 0.002 0.000 0.291 124 I C -0.042 176.179 176.117 0.174 0.000 1.006 124 I CA -0.070 61.309 61.300 0.131 0.000 1.265 124 I CB 1.239 39.211 38.000 -0.048 0.000 1.387 124 I HN 0.441 nan 8.210 nan 0.000 0.475 125 E N 5.786 126.156 120.200 0.283 0.000 2.256 125 E HA 0.393 4.745 4.350 0.002 0.000 0.267 125 E C -0.937 175.915 176.600 0.419 0.000 0.892 125 E CA -1.087 55.492 56.400 0.299 0.000 0.775 125 E CB 2.161 31.999 29.700 0.230 0.000 1.207 125 E HN 0.395 nan 8.360 nan 0.000 0.420 126 K N 1.435 122.035 120.400 0.333 0.000 2.469 126 K HA -0.001 4.321 4.320 0.002 0.000 0.274 126 K C -0.821 175.847 176.600 0.114 0.000 0.983 126 K CA 0.556 56.922 56.287 0.133 0.000 0.974 126 K CB 0.336 32.861 32.500 0.042 0.000 0.913 126 K HN 0.438 nan 8.250 nan 0.000 0.493 127 Y N 0.711 120.944 120.300 -0.112 0.000 2.409 127 Y HA 0.319 4.870 4.550 0.002 0.000 0.343 127 Y C 0.779 176.627 175.900 -0.087 0.000 0.973 127 Y CA 0.516 58.580 58.100 -0.061 0.000 1.064 127 Y CB 1.346 39.776 38.460 -0.050 0.000 1.207 127 Y HN 0.929 nan 8.280 nan 0.000 0.452 128 G N 4.719 113.141 108.800 -0.631 0.000 2.629 128 G HA2 -0.445 3.516 3.960 0.002 0.000 0.335 128 G HA3 -0.445 3.516 3.960 0.002 0.000 0.335 128 G C 0.661 175.468 174.900 -0.155 0.000 1.347 128 G CA 1.081 45.938 45.100 -0.405 0.000 0.979 128 G HN 0.770 nan 8.290 nan 0.000 0.534 129 N N 1.541 120.189 118.700 -0.087 0.000 2.322 129 N HA 0.074 4.816 4.740 0.002 0.000 0.186 129 N C 1.698 177.186 175.510 -0.035 0.000 1.037 129 N CA 0.983 54.002 53.050 -0.052 0.000 0.869 129 N CB -1.156 37.309 38.487 -0.036 0.000 1.036 129 N HN 1.107 nan 8.380 nan 0.000 0.439 130 G N 3.237 112.031 108.800 -0.010 0.000 2.134 130 G HA2 -0.126 3.835 3.960 0.002 0.000 0.253 130 G HA3 -0.126 3.835 3.960 0.002 0.000 0.253 130 G C 0.216 175.085 174.900 -0.051 0.000 0.960 130 G CA 0.093 45.185 45.100 -0.014 0.000 0.922 130 G HN 0.459 nan 8.290 nan 0.000 0.394 131 K N 2.374 122.750 120.400 -0.039 0.000 2.319 131 K HA 0.105 4.427 4.320 0.002 0.000 0.265 131 K C 0.490 177.053 176.600 -0.061 0.000 1.000 131 K CA -0.246 56.012 56.287 -0.048 0.000 0.943 131 K CB 0.474 32.969 32.500 -0.007 0.000 0.950 131 K HN 0.423 nan 8.250 nan 0.000 0.485 132 N N -0.132 118.518 118.700 -0.083 0.000 2.721 132 N HA -0.144 4.598 4.740 0.002 0.000 0.249 132 N C -1.240 174.198 175.510 -0.120 0.000 1.072 132 N CA 1.465 54.524 53.050 0.014 0.000 0.710 132 N CB -1.570 37.007 38.487 0.149 0.000 0.993 132 N HN 0.763 nan 8.380 nan 0.000 0.547 133 T N 0.413 114.669 114.554 -0.495 0.000 2.824 133 T HA 0.671 5.022 4.350 0.002 0.000 0.282 133 T C -0.336 174.003 174.700 -0.601 0.000 0.993 133 T CA -0.348 61.558 62.100 -0.324 0.000 0.967 133 T CB 1.345 70.150 68.868 -0.106 0.000 0.960 133 T HN 0.098 nan 8.240 nan 0.000 0.441 134 Y N 0.880 121.250 120.300 0.117 0.000 2.805 134 Y HA 0.718 5.270 4.550 0.002 0.000 0.323 134 Y C 0.047 176.014 175.900 0.112 0.000 1.279 134 Y CA -1.407 56.799 58.100 0.177 0.000 1.103 134 Y CB 1.619 40.228 38.460 0.248 0.000 1.324 134 Y HN 0.533 nan 8.280 nan 0.000 0.498 135 K N 0.436 121.057 120.400 0.368 0.000 2.508 135 K HA 0.739 5.060 4.320 0.002 0.000 0.260 135 K C -2.087 174.669 176.600 0.261 0.000 0.949 135 K CA -0.795 55.646 56.287 0.256 0.000 0.834 135 K CB 2.105 34.792 32.500 0.313 0.000 1.365 135 K HN 0.582 nan 8.250 nan 0.000 0.437 136 L N 1.779 123.130 121.223 0.213 0.000 2.322 136 L HA 0.621 4.962 4.340 0.002 0.000 0.279 136 L C -0.751 176.261 176.870 0.238 0.000 1.036 136 L CA -1.232 53.735 54.840 0.212 0.000 0.807 136 L CB 1.839 43.960 42.059 0.103 0.000 1.226 136 L HN 0.430 nan 8.230 nan 0.000 0.433 137 V N 2.588 122.673 119.914 0.285 0.000 2.841 137 V HA 0.562 4.683 4.120 0.002 0.000 0.310 137 V C -0.534 175.684 176.094 0.208 0.000 1.090 137 V CA -0.797 61.608 62.300 0.174 0.000 0.930 137 V CB 2.361 34.222 31.823 0.063 0.000 1.014 137 V HN 0.723 nan 8.190 nan 0.000 0.425 138 R N 1.773 122.290 120.500 0.028 0.000 2.686 138 R HA 0.613 4.954 4.340 0.002 0.000 0.286 138 R C -2.061 174.108 176.300 -0.219 0.000 0.969 138 R CA -0.651 55.439 56.100 -0.018 0.000 0.898 138 R CB 1.940 32.219 30.300 -0.035 0.000 1.183 138 R HN 0.707 nan 8.270 nan 0.000 0.456 139 Y N 2.916 123.223 120.300 0.013 0.000 2.402 139 Y HA 0.153 4.704 4.550 0.002 0.000 0.332 139 Y C 0.675 176.574 175.900 -0.001 0.000 0.960 139 Y CA -0.691 57.421 58.100 0.019 0.000 1.228 139 Y CB 1.623 40.101 38.460 0.030 0.000 1.120 139 Y HN 0.641 nan 8.280 nan 0.000 0.491 140 D N 1.620 122.071 120.400 0.086 0.000 2.351 140 D HA -0.146 4.496 4.640 0.002 0.000 0.216 140 D C -0.624 175.716 176.300 0.066 0.000 0.968 140 D CA 0.548 54.577 54.000 0.049 0.000 0.899 140 D CB 0.021 40.837 40.800 0.026 0.000 0.907 140 D HN 0.538 nan 8.370 nan 0.000 0.514 141 N N -0.005 118.763 118.700 0.114 0.000 2.787 141 N HA -0.052 4.689 4.740 0.002 0.000 0.265 141 N C 0.274 175.833 175.510 0.081 0.000 1.341 141 N CA 0.729 53.840 53.050 0.102 0.000 1.009 141 N CB -0.969 37.555 38.487 0.062 0.000 0.945 141 N HN 0.471 nan 8.380 nan 0.000 0.500 142 G N 1.817 110.682 108.800 0.110 0.000 2.067 142 G HA2 -0.095 3.866 3.960 0.002 0.000 0.080 142 G HA3 -0.095 3.866 3.960 0.002 0.000 0.080 142 G C -1.138 173.864 174.900 0.170 0.000 2.159 142 G CA -0.397 44.761 45.100 0.096 0.000 1.192 142 G HN 0.368 nan 8.290 nan 0.000 0.351 143 E N 0.911 121.208 120.200 0.162 0.000 2.249 143 E HA 0.515 4.866 4.350 0.002 0.000 0.280 143 E C 0.030 176.697 176.600 0.112 0.000 1.016 143 E CA -0.141 56.357 56.400 0.162 0.000 0.830 143 E CB 1.806 31.552 29.700 0.077 0.000 1.081 143 E HN 0.540 nan 8.360 nan 0.000 0.395 144 G N 2.441 111.216 108.800 -0.040 0.000 2.348 144 G HA2 0.376 4.337 3.960 0.002 0.000 0.312 144 G HA3 0.376 4.337 3.960 0.002 0.000 0.312 144 G C -0.647 174.046 174.900 -0.346 0.000 1.126 144 G CA -0.587 44.112 45.100 -0.668 0.000 0.865 144 G HN 0.297 nan 8.290 nan 0.000 0.474 145 K N 1.124 121.355 120.400 -0.282 0.000 2.221 145 K HA 0.522 4.843 4.320 0.002 0.000 0.258 145 K C 0.183 176.746 176.600 -0.062 0.000 0.944 145 K CA -0.594 55.628 56.287 -0.108 0.000 0.823 145 K CB 1.985 34.458 32.500 -0.045 0.000 1.113 145 K HN 0.598 nan 8.250 nan 0.000 0.431 146 S N 0.251 115.956 115.700 0.008 0.000 2.646 146 S HA 0.349 4.821 4.470 0.002 0.000 0.276 146 S C 0.171 174.839 174.600 0.114 0.000 1.222 146 S CA -0.951 57.295 58.200 0.077 0.000 1.014 146 S CB 1.116 64.377 63.200 0.103 0.000 0.991 146 S HN 0.252 nan 8.310 nan 0.000 0.533 147 V N 2.403 122.408 119.914 0.151 0.000 2.432 147 V HA 0.587 4.709 4.120 0.002 0.000 0.271 147 V C 1.078 177.257 176.094 0.140 0.000 1.046 147 V CA 0.436 62.818 62.300 0.136 0.000 0.945 147 V CB 0.332 32.224 31.823 0.115 0.000 0.992 147 V HN 1.138 nan 8.190 nan 0.000 0.471 148 G N 3.674 112.538 108.800 0.108 0.000 3.122 148 G HA2 0.813 4.775 3.960 0.002 0.000 0.180 148 G HA3 0.813 4.775 3.960 0.002 0.000 0.180 148 G C -0.455 174.483 174.900 0.063 0.000 1.279 148 G CA 0.081 45.264 45.100 0.138 0.000 0.987 148 G HN 0.907 nan 8.290 nan 0.000 0.589 149 S N -2.343 113.405 115.700 0.080 0.000 2.607 149 S HA 0.779 5.250 4.470 0.002 0.000 0.273 149 S C -0.966 173.660 174.600 0.043 0.000 1.148 149 S CA -0.364 57.838 58.200 0.003 0.000 0.833 149 S CB 1.926 65.101 63.200 -0.042 0.000 1.130 149 S HN 0.973 nan 8.310 nan 0.000 0.470 150 T N 0.360 114.938 114.554 0.041 0.000 2.864 150 T HA 0.543 4.894 4.350 0.002 0.000 0.299 150 T C -1.633 173.109 174.700 0.071 0.000 1.166 150 T CA -0.690 61.442 62.100 0.054 0.000 1.007 150 T CB 1.366 70.256 68.868 0.037 0.000 1.219 150 T HN 0.567 nan 8.240 nan 0.000 0.506 151 K N 2.233 122.669 120.400 0.060 0.000 2.298 151 K HA 0.500 4.821 4.320 0.002 0.000 0.280 151 K C 0.236 176.875 176.600 0.065 0.000 1.032 151 K CA -0.042 56.276 56.287 0.052 0.000 0.958 151 K CB 1.090 33.610 32.500 0.034 0.000 0.978 151 K HN 0.801 nan 8.250 nan 0.000 0.472 152 S N 1.933 117.660 115.700 0.044 0.000 2.811 152 S HA 0.287 4.758 4.470 0.002 0.000 0.311 152 S C 0.929 175.499 174.600 -0.050 0.000 1.152 152 S CA -0.836 57.374 58.200 0.017 0.000 0.864 152 S CB 0.589 63.783 63.200 -0.011 0.000 1.226 152 S HN 0.297 nan 8.310 nan 0.000 0.541 153 L N 0.101 121.245 121.223 -0.132 0.000 1.991 153 L HA -0.012 4.329 4.340 0.002 0.000 0.221 153 L C 1.857 178.520 176.870 -0.345 0.000 1.079 153 L CA 2.065 56.717 54.840 -0.313 0.000 0.778 153 L CB -1.422 40.339 42.059 -0.497 0.000 0.893 153 L HN 0.860 nan 8.230 nan 0.000 0.437 154 W N -1.267 119.999 121.300 -0.058 0.000 2.863 154 W HA 0.426 5.088 4.660 0.002 0.000 0.258 154 W C 1.216 177.710 176.519 -0.042 0.000 1.298 154 W CA 0.410 57.724 57.345 -0.052 0.000 1.451 154 W CB 0.037 29.456 29.460 -0.067 0.000 1.107 154 W HN 0.409 nan 8.180 nan 0.000 0.641 155 G N -1.508 107.383 108.800 0.151 0.000 2.399 155 G HA2 0.149 4.111 3.960 0.002 0.000 0.256 155 G HA3 0.149 4.111 3.960 0.002 0.000 0.256 155 G C -3.141 171.792 174.900 0.056 0.000 1.236 155 G CA -1.172 43.984 45.100 0.093 0.000 0.914 155 G HN -0.486 nan 8.290 nan 0.000 0.482 156 P HA 0.521 nan 4.420 nan 0.000 0.276 156 P C -0.540 176.728 177.300 -0.053 0.000 1.230 156 P CA 0.308 63.418 63.100 0.016 0.000 0.776 156 P CB 1.495 33.227 31.700 0.053 0.000 0.888 157 A N 4.086 126.880 122.820 -0.042 0.000 2.342 157 A HA 0.549 4.871 4.320 0.002 0.000 0.323 157 A C -0.389 177.137 177.584 -0.096 0.000 1.125 157 A CA -0.859 51.135 52.037 -0.072 0.000 0.785 157 A CB 0.583 19.580 19.000 -0.005 0.000 1.221 157 A HN 0.458 nan 8.150 nan 0.000 0.463 158 L N 2.298 123.397 121.223 -0.207 0.000 2.453 158 L HA 0.401 4.742 4.340 0.002 0.000 0.272 158 L C 0.108 176.971 176.870 -0.011 0.000 1.182 158 L CA -0.125 54.590 54.840 -0.208 0.000 0.858 158 L CB 0.458 42.345 42.059 -0.286 0.000 1.120 158 L HN 0.640 nan 8.230 nan 0.000 0.474 159 V N 1.599 121.513 119.914 0.001 0.000 3.114 159 V HA 0.489 4.610 4.120 0.002 0.000 0.308 159 V C -0.732 175.385 176.094 0.038 0.000 1.168 159 V CA -1.166 61.148 62.300 0.024 0.000 1.015 159 V CB 2.112 33.907 31.823 -0.046 0.000 1.050 159 V HN 0.521 nan 8.190 nan 0.000 0.433 160 L N 3.226 124.479 121.223 0.049 0.000 2.313 160 L HA 0.505 4.846 4.340 0.002 0.000 0.282 160 L C 0.255 177.145 176.870 0.033 0.000 1.092 160 L CA 0.218 55.102 54.840 0.074 0.000 0.831 160 L CB 0.337 42.449 42.059 0.088 0.000 1.159 160 L HN 0.790 nan 8.230 nan 0.000 0.442 161 N N 3.898 122.624 118.700 0.043 0.000 2.438 161 N HA 0.015 4.757 4.740 0.002 0.000 0.267 161 N C -0.440 175.078 175.510 0.014 0.000 1.222 161 N CA 0.030 53.097 53.050 0.028 0.000 0.930 161 N CB 0.407 38.922 38.487 0.046 0.000 1.083 161 N HN 0.642 nan 8.380 nan 0.000 0.476 170 A N 0.298 123.270 122.820 0.252 0.000 2.346 170 A HA 0.430 4.751 4.320 0.002 0.000 0.252 170 A C -0.823 176.847 177.584 0.143 0.000 1.089 170 A CA 0.054 52.228 52.037 0.227 0.000 0.797 170 A CB -0.085 19.083 19.000 0.280 0.000 1.047 170 A HN 0.570 nan 8.150 nan 0.000 0.494 171 F N 3.509 123.440 119.950 -0.032 0.000 2.405 171 F HA 0.374 4.903 4.527 0.002 0.000 0.358 171 F C -1.780 173.871 175.800 -0.248 0.000 1.151 171 F CA -2.392 55.541 58.000 -0.112 0.000 1.161 171 F CB 0.741 39.712 39.000 -0.049 0.000 1.245 171 F HN 0.310 nan 8.300 nan 0.000 0.545 172 P HA 0.143 nan 4.420 nan 0.000 0.268 172 P C -0.684 176.302 177.300 -0.524 0.000 1.204 172 P CA 0.228 62.809 63.100 -0.866 0.000 0.768 172 P CB 1.198 32.132 31.700 -1.278 0.000 0.842 173 I N -0.013 120.405 120.570 -0.253 0.000 3.042 173 I HA 0.741 4.912 4.170 0.002 0.000 0.310 173 I C -0.681 175.340 176.117 -0.159 0.000 1.117 173 I CA -1.505 59.691 61.300 -0.173 0.000 1.003 173 I CB 2.807 40.726 38.000 -0.135 0.000 1.228 173 I HN 0.264 nan 8.210 nan 0.000 0.443 174 K N 1.726 121.990 120.400 -0.227 0.000 2.482 174 K HA 0.639 4.960 4.320 0.002 0.000 0.257 174 K C -1.982 174.433 176.600 -0.308 0.000 0.969 174 K CA -0.701 55.521 56.287 -0.108 0.000 0.842 174 K CB 2.137 34.650 32.500 0.023 0.000 1.359 174 K HN 0.504 nan 8.250 nan 0.000 0.441 175 F N 0.897 120.912 119.950 0.108 0.000 2.426 175 F HA 0.451 4.979 4.527 0.002 0.000 0.348 175 F C 0.195 176.105 175.800 0.183 0.000 1.124 175 F CA -0.713 57.330 58.000 0.071 0.000 1.008 175 F CB 1.941 40.819 39.000 -0.204 0.000 1.139 175 F HN 0.406 nan 8.300 nan 0.000 0.452 176 R N 2.972 123.735 120.500 0.438 0.000 2.310 176 R HA 0.241 4.583 4.340 0.002 0.000 0.324 176 R C -0.352 176.206 176.300 0.431 0.000 0.955 176 R CA -0.588 55.766 56.100 0.423 0.000 0.830 176 R CB 1.005 31.552 30.300 0.411 0.000 1.154 176 R HN 0.802 nan 8.270 nan 0.000 0.458 177 E N 3.098 123.511 120.200 0.356 0.000 2.415 177 E HA 0.006 4.357 4.350 0.002 0.000 0.263 177 E C -0.711 175.837 176.600 -0.087 0.000 0.995 177 E CA -0.193 56.223 56.400 0.026 0.000 0.915 177 E CB 0.872 30.589 29.700 0.028 0.000 0.951 177 E HN 0.317 nan 8.360 nan 0.000 0.449 178 V N 6.530 126.239 119.914 -0.342 0.000 2.415 178 V HA 0.047 4.169 4.120 0.002 0.000 0.267 178 V C -0.101 175.907 176.094 -0.144 0.000 1.042 178 V CA 0.199 62.291 62.300 -0.347 0.000 1.000 178 V CB 0.115 31.616 31.823 -0.537 0.000 1.015 178 V HN 0.943 nan 8.190 nan 0.000 0.478 179 D N 0.000 120.394 120.400 -0.009 0.000 6.856 179 D HA 0.000 4.641 4.640 0.002 0.000 0.175 179 D CA 0.000 54.006 54.000 0.010 0.000 0.868 179 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683