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 1nbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLKVEFYNSN PSDTTNSINP QFKVTNTGSS AIDLSKLTLR YYYTVDGQKD DATA SEQUENCE QTFWCDHAAI IGSNGSYNGI TSNVKGTFVK MSSSTNNADT YLEISFTGGT DATA SEQUENCE LEPGAHVQIQ GRFAKNDWSN YTQSNDYSFK SASQFVEWDQ VTAYLNGVLV DATA SEQUENCE WGKEP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.034 0.000 1.280 1 N CA 0.000 53.073 53.050 0.038 0.000 0.885 1 N CB 0.000 38.508 38.487 0.035 0.000 1.341 2 L N 1.125 122.385 121.223 0.062 0.000 2.327 2 L HA 0.636 4.986 4.340 0.016 0.000 0.258 2 L C -0.488 176.389 176.870 0.012 0.000 1.024 2 L CA -0.876 53.975 54.840 0.018 0.000 0.825 2 L CB 2.485 44.546 42.059 0.003 0.000 1.386 2 L HN 0.406 nan 8.230 nan 0.000 0.417 3 K N 1.020 121.320 120.400 -0.166 0.000 2.471 3 K HA 0.682 5.012 4.320 0.016 0.000 0.252 3 K C -1.891 174.315 176.600 -0.657 0.000 0.938 3 K CA -0.500 55.544 56.287 -0.406 0.000 0.796 3 K CB 2.257 34.647 32.500 -0.184 0.000 1.161 3 K HN 0.343 nan 8.250 nan 0.000 0.425 4 V N 3.712 122.803 119.914 -1.372 0.000 2.448 4 V HA 0.386 4.515 4.120 0.016 0.000 0.295 4 V C -0.679 175.117 176.094 -0.496 0.000 1.025 4 V CA -0.740 61.029 62.300 -0.886 0.000 0.859 4 V CB 1.578 32.791 31.823 -1.017 0.000 0.988 4 V HN 0.828 nan 8.190 nan 0.000 0.431 5 E N 3.536 123.674 120.200 -0.103 0.000 2.256 5 E HA 0.754 5.113 4.350 0.016 0.000 0.267 5 E C -1.475 175.370 176.600 0.407 0.000 0.892 5 E CA -0.549 55.939 56.400 0.146 0.000 0.775 5 E CB 3.090 32.832 29.700 0.069 0.000 1.207 5 E HN 0.531 nan 8.360 nan 0.000 0.420 6 F N 2.321 122.463 119.950 0.321 0.000 2.713 6 F HA 0.560 5.096 4.527 0.015 0.000 0.311 6 F C -2.085 173.862 175.800 0.245 0.000 1.141 6 F CA -0.512 57.650 58.000 0.271 0.000 0.939 6 F CB 1.516 40.566 39.000 0.082 0.000 1.325 6 F HN 0.530 nan 8.300 nan 0.000 0.453 7 Y N 0.732 120.214 120.300 -1.363 0.000 2.687 7 Y HA 0.500 5.060 4.550 0.017 0.000 0.338 7 Y C -2.316 172.865 175.900 -1.198 0.000 1.189 7 Y CA -1.696 55.759 58.100 -1.074 0.000 1.097 7 Y CB 0.524 38.611 38.460 -0.621 0.000 1.342 7 Y HN 0.590 nan 8.280 nan 0.000 0.461 8 N N 0.842 119.135 118.700 -0.678 0.000 2.426 8 N HA 0.410 5.160 4.740 0.016 0.000 0.275 8 N C 0.231 175.551 175.510 -0.316 0.000 1.019 8 N CA -0.042 52.731 53.050 -0.461 0.000 0.941 8 N CB 1.730 40.120 38.487 -0.161 0.000 1.123 8 N HN 0.728 nan 8.380 nan 0.000 0.486 9 S N 0.956 116.436 115.700 -0.366 0.000 2.528 9 S HA 0.047 4.526 4.470 0.016 0.000 0.219 9 S C 0.483 175.050 174.600 -0.055 0.000 0.985 9 S CA 0.015 58.112 58.200 -0.172 0.000 0.914 9 S CB -0.107 62.956 63.200 -0.228 0.000 0.776 9 S HN 0.509 nan 8.310 nan 0.000 0.526 10 N N 2.547 121.229 118.700 -0.030 0.000 2.511 10 N HA 0.381 5.131 4.740 0.016 0.000 0.249 10 N C -2.307 173.291 175.510 0.146 0.000 0.971 10 N CA -2.190 50.876 53.050 0.027 0.000 0.938 10 N CB 1.991 40.473 38.487 -0.009 0.000 1.131 10 N HN 0.049 nan 8.380 nan 0.000 0.505 11 P HA 0.104 nan 4.420 nan 0.000 0.261 11 P C -0.466 176.938 177.300 0.172 0.000 1.268 11 P CA -0.064 63.205 63.100 0.282 0.000 0.833 11 P CB 0.231 32.032 31.700 0.168 0.000 1.231 12 S N 1.654 117.398 115.700 0.072 0.000 2.525 12 S HA -0.037 4.442 4.470 0.016 0.000 0.285 12 S C 1.135 175.710 174.600 -0.043 0.000 1.283 12 S CA 0.098 58.311 58.200 0.021 0.000 1.072 12 S CB 0.381 63.592 63.200 0.019 0.000 0.867 12 S HN 0.129 nan 8.310 nan 0.000 0.492 13 D N 3.060 123.435 120.400 -0.043 0.000 2.092 13 D HA -0.107 4.542 4.640 0.016 0.000 0.193 13 D C 0.330 176.599 176.300 -0.052 0.000 0.994 13 D CA 1.349 55.298 54.000 -0.086 0.000 0.828 13 D CB 0.097 40.877 40.800 -0.032 0.000 0.963 13 D HN 0.520 nan 8.370 nan 0.000 0.450 14 T N -0.147 114.404 114.554 -0.006 0.000 2.758 14 T HA 0.512 4.871 4.350 0.016 0.000 0.285 14 T C -0.250 174.475 174.700 0.041 0.000 0.981 14 T CA -0.504 61.612 62.100 0.027 0.000 0.965 14 T CB 1.595 70.481 68.868 0.030 0.000 0.927 14 T HN 0.040 nan 8.240 nan 0.000 0.448 15 T N 1.608 116.209 114.554 0.078 0.000 2.802 15 T HA 0.374 4.733 4.350 0.016 0.000 0.311 15 T C -0.311 174.501 174.700 0.187 0.000 1.405 15 T CA -0.777 61.382 62.100 0.098 0.000 1.016 15 T CB 1.090 69.991 68.868 0.055 0.000 1.352 15 T HN 0.494 nan 8.240 nan 0.000 0.498 16 N N 0.934 119.759 118.700 0.208 0.000 2.214 16 N HA 0.227 4.976 4.740 0.016 0.000 0.214 16 N C -0.412 175.315 175.510 0.361 0.000 1.132 16 N CA -0.070 53.160 53.050 0.300 0.000 0.856 16 N CB 0.299 38.986 38.487 0.332 0.000 1.020 16 N HN 0.623 nan 8.380 nan 0.000 0.509 17 S N -0.399 115.434 115.700 0.222 0.000 2.566 17 S HA 0.564 5.043 4.470 0.016 0.000 0.273 17 S C -1.003 173.462 174.600 -0.224 0.000 1.157 17 S CA -0.980 57.249 58.200 0.049 0.000 0.938 17 S CB 0.851 64.149 63.200 0.163 0.000 1.087 17 S HN 0.112 nan 8.310 nan 0.000 0.474 18 I N 2.691 122.869 120.570 -0.654 0.000 2.377 18 I HA 0.388 4.567 4.170 0.016 0.000 0.293 18 I C -0.775 174.988 176.117 -0.589 0.000 0.987 18 I CA -0.838 60.004 61.300 -0.764 0.000 1.185 18 I CB 1.611 38.823 38.000 -1.313 0.000 1.341 18 I HN 0.633 nan 8.210 nan 0.000 0.455 19 N N 7.396 125.911 118.700 -0.309 0.000 2.898 19 N HA 0.278 5.028 4.740 0.016 0.000 0.245 19 N C -2.624 172.752 175.510 -0.223 0.000 1.185 19 N CA -1.333 51.595 53.050 -0.204 0.000 0.879 19 N CB 0.737 39.130 38.487 -0.156 0.000 1.157 19 N HN 0.296 nan 8.380 nan 0.000 0.503 20 P HA 0.105 nan 4.420 nan 0.000 0.280 20 P C -0.918 176.331 177.300 -0.086 0.000 1.244 20 P CA -0.255 62.796 63.100 -0.081 0.000 0.784 20 P CB 1.077 32.896 31.700 0.199 0.000 0.913 21 Q N 2.981 122.455 119.800 -0.543 0.000 2.341 21 Q HA 0.456 4.806 4.340 0.016 0.000 0.268 21 Q C -0.881 175.127 176.000 0.013 0.000 1.013 21 Q CA -0.381 55.237 55.803 -0.308 0.000 0.798 21 Q CB 1.447 29.608 28.738 -0.962 0.000 1.253 21 Q HN 0.418 nan 8.270 nan 0.000 0.457 22 F N 1.226 121.424 119.950 0.413 0.000 2.480 22 F HA 0.463 4.999 4.527 0.015 0.000 0.329 22 F C 0.437 176.330 175.800 0.155 0.000 1.091 22 F CA -0.710 57.547 58.000 0.428 0.000 0.972 22 F CB 2.082 41.299 39.000 0.362 0.000 1.150 22 F HN 0.206 nan 8.300 nan 0.000 0.467 23 K N 3.066 123.514 120.400 0.080 0.000 2.604 23 K HA 0.628 4.957 4.320 0.016 0.000 0.247 23 K C -2.105 174.425 176.600 -0.116 0.000 0.956 23 K CA -0.406 55.694 56.287 -0.312 0.000 0.896 23 K CB 1.421 33.229 32.500 -1.154 0.000 1.131 23 K HN 0.498 nan 8.250 nan 0.000 0.440 24 V N 3.492 123.396 119.914 -0.017 0.000 2.384 24 V HA 0.361 4.491 4.120 0.016 0.000 0.287 24 V C -0.347 175.722 176.094 -0.042 0.000 1.020 24 V CA -0.616 61.651 62.300 -0.054 0.000 0.850 24 V CB 1.648 33.460 31.823 -0.019 0.000 0.987 24 V HN 0.774 nan 8.190 nan 0.000 0.436 25 T N 3.774 118.275 114.554 -0.089 0.000 2.794 25 T HA 0.269 4.629 4.350 0.016 0.000 0.280 25 T C 0.108 174.780 174.700 -0.046 0.000 0.987 25 T CA -0.455 61.621 62.100 -0.040 0.000 0.993 25 T CB 0.993 69.814 68.868 -0.079 0.000 0.939 25 T HN 0.601 nan 8.240 nan 0.000 0.449 26 N N 2.568 121.253 118.700 -0.026 0.000 2.448 26 N HA 0.040 4.789 4.740 0.016 0.000 0.250 26 N C 1.169 176.672 175.510 -0.012 0.000 1.136 26 N CA -0.311 52.723 53.050 -0.027 0.000 0.953 26 N CB 0.567 39.032 38.487 -0.036 0.000 1.251 26 N HN 0.712 nan 8.380 nan 0.000 0.502 27 T N -0.474 114.076 114.554 -0.006 0.000 3.169 27 T HA 0.226 4.585 4.350 0.016 0.000 0.250 27 T C 1.025 175.732 174.700 0.011 0.000 1.111 27 T CA -0.237 61.867 62.100 0.006 0.000 1.010 27 T CB -0.021 68.857 68.868 0.018 0.000 0.984 27 T HN 0.287 nan 8.240 nan 0.000 0.537 28 G N 1.135 109.939 108.800 0.006 0.000 2.510 28 G HA2 0.436 4.405 3.960 0.016 0.000 0.280 28 G HA3 0.436 4.405 3.960 0.016 0.000 0.280 28 G C 0.764 175.665 174.900 0.002 0.000 1.386 28 G CA -0.106 44.997 45.100 0.006 0.000 1.047 28 G HN 0.356 nan 8.290 nan 0.000 0.527 29 S N -1.771 113.930 115.700 0.001 0.000 2.523 29 S HA 0.260 4.739 4.470 0.016 0.000 0.217 29 S C 0.820 175.417 174.600 -0.004 0.000 0.996 29 S CA 0.409 58.609 58.200 -0.001 0.000 0.921 29 S CB 0.029 63.230 63.200 0.002 0.000 0.829 29 S HN 0.912 nan 8.310 nan 0.000 0.495 30 S N 1.098 116.794 115.700 -0.007 0.000 2.536 30 S HA 0.855 5.334 4.470 0.016 0.000 0.298 30 S C -0.044 174.545 174.600 -0.017 0.000 1.083 30 S CA -0.655 57.539 58.200 -0.010 0.000 0.995 30 S CB 1.435 64.630 63.200 -0.008 0.000 1.058 30 S HN 0.548 nan 8.310 nan 0.000 0.488 31 A N 2.060 124.867 122.820 -0.022 0.000 2.507 31 A HA 0.542 4.872 4.320 0.016 0.000 0.235 31 A C -0.052 177.509 177.584 -0.038 0.000 1.070 31 A CA -0.293 51.723 52.037 -0.034 0.000 0.768 31 A CB -0.386 18.593 19.000 -0.035 0.000 1.011 31 A HN 0.851 nan 8.150 nan 0.000 0.502 32 I N 0.887 121.424 120.570 -0.055 0.000 2.433 32 I HA 0.196 4.375 4.170 0.016 0.000 0.292 32 I C -0.641 175.427 176.117 -0.082 0.000 1.001 32 I CA -0.636 60.626 61.300 -0.062 0.000 1.119 32 I CB 1.942 39.900 38.000 -0.071 0.000 1.289 32 I HN 0.633 nan 8.210 nan 0.000 0.438 33 D N 6.457 126.818 120.400 -0.064 0.000 2.336 33 D HA 0.170 4.819 4.640 0.016 0.000 0.249 33 D C 0.947 177.194 176.300 -0.089 0.000 1.213 33 D CA 0.047 54.008 54.000 -0.065 0.000 0.870 33 D CB 1.133 41.912 40.800 -0.035 0.000 1.076 33 D HN 0.447 nan 8.370 nan 0.000 0.483 34 L N 2.795 123.927 121.223 -0.152 0.000 2.191 34 L HA -0.188 4.162 4.340 0.016 0.000 0.212 34 L C 2.246 179.097 176.870 -0.031 0.000 1.103 34 L CA 1.079 55.767 54.840 -0.254 0.000 0.769 34 L CB -0.427 41.325 42.059 -0.512 0.000 0.908 34 L HN 0.419 nan 8.230 nan 0.000 0.438 35 S N -1.351 114.356 115.700 0.013 0.000 2.547 35 S HA -0.065 4.414 4.470 0.016 0.000 0.235 35 S C 1.605 176.238 174.600 0.055 0.000 0.980 35 S CA 0.499 58.737 58.200 0.064 0.000 0.941 35 S CB -0.066 63.154 63.200 0.033 0.000 0.763 35 S HN 0.271 nan 8.310 nan 0.000 0.532 36 K N 0.365 120.786 120.400 0.036 0.000 2.358 36 K HA 0.411 4.741 4.320 0.016 0.000 0.200 36 K C -0.210 176.428 176.600 0.062 0.000 1.030 36 K CA -0.186 56.123 56.287 0.037 0.000 1.097 36 K CB 0.103 32.613 32.500 0.017 0.000 0.862 36 K HN 0.413 nan 8.250 nan 0.000 0.534 37 L N 1.734 123.011 121.223 0.090 0.000 2.282 37 L HA 0.359 4.708 4.340 0.016 0.000 0.288 37 L C -0.422 176.586 176.870 0.229 0.000 1.033 37 L CA 0.069 54.988 54.840 0.131 0.000 0.807 37 L CB 1.372 43.454 42.059 0.039 0.000 1.209 37 L HN 0.159 nan 8.230 nan 0.000 0.423 38 T N 3.159 117.819 114.554 0.177 0.000 2.900 38 T HA 0.772 5.131 4.350 0.016 0.000 0.295 38 T C -0.621 174.159 174.700 0.134 0.000 1.044 38 T CA -0.804 61.354 62.100 0.098 0.000 0.995 38 T CB 1.294 70.168 68.868 0.010 0.000 1.072 38 T HN 0.513 nan 8.240 nan 0.000 0.473 39 L N 1.274 122.472 121.223 -0.043 0.000 2.370 39 L HA 0.748 5.097 4.340 0.016 0.000 0.266 39 L C 0.035 176.861 176.870 -0.074 0.000 1.002 39 L CA -1.152 53.632 54.840 -0.093 0.000 0.818 39 L CB 2.372 44.111 42.059 -0.534 0.000 1.325 39 L HN 0.578 nan 8.230 nan 0.000 0.418 40 R N 1.012 121.567 120.500 0.092 0.000 2.686 40 R HA 0.461 4.810 4.340 0.016 0.000 0.283 40 R C -1.830 174.604 176.300 0.224 0.000 0.978 40 R CA -0.855 55.251 56.100 0.009 0.000 0.897 40 R CB 2.765 32.878 30.300 -0.311 0.000 1.192 40 R HN 0.479 nan 8.270 nan 0.000 0.457 41 Y N 2.661 123.026 120.300 0.109 0.000 2.338 41 Y HA 0.358 4.917 4.550 0.016 0.000 0.328 41 Y C -1.454 174.652 175.900 0.344 0.000 0.965 41 Y CA -0.811 57.473 58.100 0.306 0.000 1.208 41 Y CB 0.836 39.559 38.460 0.439 0.000 1.132 41 Y HN 0.490 nan 8.280 nan 0.000 0.469 42 Y N 6.816 127.203 120.300 0.144 0.000 2.308 42 Y HA 0.433 4.993 4.550 0.016 0.000 0.329 42 Y C -0.499 175.599 175.900 0.331 0.000 1.111 42 Y CA -0.200 58.064 58.100 0.273 0.000 1.179 42 Y CB 0.720 39.288 38.460 0.180 0.000 1.201 42 Y HN 0.616 nan 8.280 nan 0.000 0.483 43 Y N -1.783 118.725 120.300 0.346 0.000 2.853 43 Y HA 0.691 5.250 4.550 0.014 0.000 0.326 43 Y C -1.160 174.913 175.900 0.287 0.000 1.384 43 Y CA -1.927 56.368 58.100 0.326 0.000 1.077 43 Y CB 0.541 39.259 38.460 0.429 0.000 1.395 43 Y HN 0.420 nan 8.280 nan 0.000 0.451 44 T N -1.122 113.628 114.554 0.328 0.000 2.770 44 T HA 0.380 4.739 4.350 0.016 0.000 0.283 44 T C 0.313 175.219 174.700 0.344 0.000 0.988 44 T CA -0.396 61.811 62.100 0.179 0.000 0.957 44 T CB 1.463 70.443 68.868 0.186 0.000 0.930 44 T HN 0.926 nan 8.240 nan 0.000 0.443 45 V N 1.710 121.741 119.914 0.195 0.000 2.720 45 V HA -0.083 4.046 4.120 0.016 0.000 0.256 45 V C 0.334 176.590 176.094 0.269 0.000 1.082 45 V CA 1.619 64.139 62.300 0.367 0.000 1.101 45 V CB -1.242 30.680 31.823 0.165 0.000 0.693 45 V HN 1.130 nan 8.190 nan 0.000 0.479 46 D N 0.657 121.163 120.400 0.175 0.000 2.737 46 D HA -0.104 4.546 4.640 0.016 0.000 0.238 46 D C 0.440 176.760 176.300 0.033 0.000 1.157 46 D CA 1.318 55.382 54.000 0.107 0.000 0.694 46 D CB -1.779 39.104 40.800 0.139 0.000 1.021 46 D HN 1.185 nan 8.370 nan 0.000 0.420 47 G N 0.455 109.267 108.800 0.020 0.000 3.224 47 G HA2 0.032 4.001 3.960 0.016 0.000 0.684 47 G HA3 0.032 4.001 3.960 0.016 0.000 0.684 47 G C -0.385 174.498 174.900 -0.028 0.000 1.180 47 G CA -0.418 44.674 45.100 -0.014 0.000 1.099 47 G HN 0.367 nan 8.290 nan 0.000 0.476 48 Q N 1.184 120.970 119.800 -0.023 0.000 2.255 48 Q HA 0.540 4.890 4.340 0.016 0.000 0.280 48 Q C 0.227 176.196 176.000 -0.053 0.000 1.068 48 Q CA 0.588 56.371 55.803 -0.034 0.000 0.911 48 Q CB 0.467 29.185 28.738 -0.032 0.000 1.157 48 Q HN 0.481 nan 8.270 nan 0.000 0.380 49 K N 3.159 123.514 120.400 -0.075 0.000 2.512 49 K HA 0.380 4.709 4.320 0.016 0.000 0.263 49 K C -1.174 175.355 176.600 -0.119 0.000 0.966 49 K CA -0.909 55.323 56.287 -0.093 0.000 0.851 49 K CB 1.270 33.698 32.500 -0.120 0.000 1.395 49 K HN 0.596 nan 8.250 nan 0.000 0.440 50 D N 2.016 122.347 120.400 -0.115 0.000 2.372 50 D HA 0.156 4.805 4.640 0.016 0.000 0.243 50 D C -0.136 176.028 176.300 -0.227 0.000 1.121 50 D CA 0.345 54.260 54.000 -0.141 0.000 0.898 50 D CB 0.900 41.645 40.800 -0.091 0.000 1.202 50 D HN 0.205 nan 8.370 nan 0.000 0.428 51 Q N 0.048 119.630 119.800 -0.363 0.000 2.458 51 Q HA 0.603 4.952 4.340 0.016 0.000 0.282 51 Q C -0.817 174.926 176.000 -0.429 0.000 1.106 51 Q CA -0.842 54.621 55.803 -0.565 0.000 0.814 51 Q CB 2.384 30.432 28.738 -1.150 0.000 1.425 51 Q HN 0.238 nan 8.270 nan 0.000 0.437 52 T N 1.027 115.373 114.554 -0.348 0.000 2.886 52 T HA 0.546 4.905 4.350 0.016 0.000 0.292 52 T C -1.701 172.810 174.700 -0.316 0.000 1.012 52 T CA -0.520 61.376 62.100 -0.341 0.000 0.982 52 T CB 0.748 69.183 68.868 -0.720 0.000 1.018 52 T HN 0.414 nan 8.240 nan 0.000 0.451 53 F N 2.602 122.353 119.950 -0.332 0.000 2.480 53 F HA 0.770 5.306 4.527 0.015 0.000 0.329 53 F C -1.640 173.920 175.800 -0.400 0.000 1.091 53 F CA -0.874 57.027 58.000 -0.165 0.000 0.972 53 F CB 1.202 40.127 39.000 -0.125 0.000 1.150 53 F HN 0.468 nan 8.300 nan 0.000 0.467 54 W N 5.390 126.227 121.300 -0.772 0.000 2.915 54 W HA 0.406 5.072 4.660 0.010 0.000 0.337 54 W C -1.286 174.663 176.519 -0.949 0.000 1.102 54 W CA -1.229 55.765 57.345 -0.586 0.000 1.224 54 W CB 1.445 30.779 29.460 -0.211 0.000 1.416 54 W HN 0.610 nan 8.180 nan 0.000 0.503 55 C N 4.145 123.294 119.300 -0.251 0.000 2.239 55 C HA 0.223 4.693 4.460 0.016 0.000 0.325 55 C C 1.377 176.395 174.990 0.047 0.000 1.231 55 C CA -0.163 58.799 59.018 -0.093 0.000 1.652 55 C CB -0.679 27.123 27.740 0.102 0.000 2.284 55 C HN 0.615 nan 8.230 nan 0.000 0.499 56 D N 1.609 122.044 120.400 0.058 0.000 2.144 56 D HA -0.010 4.640 4.640 0.016 0.000 0.200 56 D C 0.601 177.021 176.300 0.201 0.000 0.978 56 D CA 1.590 55.648 54.000 0.098 0.000 0.833 56 D CB 0.044 40.889 40.800 0.074 0.000 0.961 56 D HN 0.830 nan 8.370 nan 0.000 0.470 57 H N -1.411 117.714 119.070 0.091 0.000 3.139 57 H HA 0.470 5.035 4.556 0.015 0.000 0.325 57 H C -2.069 173.345 175.328 0.145 0.000 1.146 57 H CA -0.452 55.667 56.048 0.117 0.000 1.351 57 H CB 1.354 31.190 29.762 0.124 0.000 2.005 57 H HN -0.033 nan 8.280 nan 0.000 0.517 58 A N 2.767 125.272 122.820 -0.525 0.000 2.520 58 A HA 0.880 5.210 4.320 0.016 0.000 0.298 58 A C -1.531 175.759 177.584 -0.490 0.000 1.051 58 A CA 0.072 51.896 52.037 -0.355 0.000 0.690 58 A CB 1.793 20.774 19.000 -0.033 0.000 1.281 58 A HN 1.093 nan 8.150 nan 0.000 0.402 59 A N 1.109 123.717 122.820 -0.354 0.000 2.604 59 A HA 0.720 5.049 4.320 0.016 0.000 0.295 59 A C -1.352 176.042 177.584 -0.317 0.000 1.067 59 A CA -0.407 51.394 52.037 -0.394 0.000 0.683 59 A CB 0.758 19.437 19.000 -0.535 0.000 1.281 59 A HN 0.853 nan 8.150 nan 0.000 0.407 60 I N 2.598 122.954 120.570 -0.357 0.000 2.312 60 I HA 0.313 4.493 4.170 0.016 0.000 0.290 60 I C -0.734 175.179 176.117 -0.340 0.000 1.008 60 I CA -0.476 60.635 61.300 -0.315 0.000 1.226 60 I CB 1.053 38.909 38.000 -0.240 0.000 1.371 60 I HN 0.358 nan 8.210 nan 0.000 0.468 61 I N 5.831 126.145 120.570 -0.427 0.000 2.339 61 I HA 0.351 4.531 4.170 0.016 0.000 0.290 61 I C 0.892 176.881 176.117 -0.212 0.000 0.994 61 I CA -0.196 60.912 61.300 -0.320 0.000 1.191 61 I CB 0.949 38.687 38.000 -0.437 0.000 1.343 61 I HN 0.548 nan 8.210 nan 0.000 0.458 62 G N 3.619 112.367 108.800 -0.087 0.000 2.616 62 G HA2 0.263 4.233 3.960 0.016 0.000 0.268 62 G HA3 0.263 4.233 3.960 0.016 0.000 0.268 62 G C 0.926 175.831 174.900 0.010 0.000 1.213 62 G CA 0.020 45.097 45.100 -0.039 0.000 0.926 62 G HN 0.695 nan 8.290 nan 0.000 0.523 63 S N -0.170 115.541 115.700 0.018 0.000 2.447 63 S HA -0.162 4.317 4.470 0.016 0.000 0.233 63 S C 1.593 176.215 174.600 0.036 0.000 1.006 63 S CA 1.239 59.460 58.200 0.036 0.000 0.957 63 S CB -0.220 62.994 63.200 0.023 0.000 0.773 63 S HN 0.724 nan 8.310 nan 0.000 0.507 64 N N 1.089 119.805 118.700 0.028 0.000 2.268 64 N HA 0.235 4.984 4.740 0.016 0.000 0.204 64 N C 1.095 176.628 175.510 0.039 0.000 1.124 64 N CA 0.520 53.588 53.050 0.030 0.000 0.838 64 N CB -0.300 38.200 38.487 0.022 0.000 0.994 64 N HN 0.576 nan 8.380 nan 0.000 0.489 65 G N 0.162 108.992 108.800 0.049 0.000 2.159 65 G HA2 -0.313 3.657 3.960 0.016 0.000 0.256 65 G HA3 -0.313 3.657 3.960 0.016 0.000 0.256 65 G C 0.020 174.966 174.900 0.077 0.000 0.977 65 G CA 0.339 45.479 45.100 0.068 0.000 0.652 65 G HN 0.819 nan 8.290 nan 0.000 0.531 66 S N -0.622 115.111 115.700 0.054 0.000 2.560 66 S HA 0.470 4.950 4.470 0.016 0.000 0.284 66 S C -0.265 174.393 174.600 0.098 0.000 1.327 66 S CA -0.134 58.107 58.200 0.067 0.000 1.055 66 S CB 1.568 64.786 63.200 0.029 0.000 0.868 66 S HN 1.164 nan 8.310 nan 0.000 0.506 67 Y N 2.253 122.550 120.300 -0.005 0.000 2.328 67 Y HA 0.543 5.102 4.550 0.015 0.000 0.336 67 Y C -0.679 175.223 175.900 0.003 0.000 0.960 67 Y CA -0.932 57.168 58.100 0.001 0.000 1.134 67 Y CB 1.478 39.955 38.460 0.027 0.000 1.166 67 Y HN 0.847 nan 8.280 nan 0.000 0.464 68 N N 3.994 122.400 118.700 -0.490 0.000 2.540 68 N HA 0.333 5.082 4.740 0.016 0.000 0.275 68 N C -0.708 174.508 175.510 -0.489 0.000 1.053 68 N CA -0.332 52.519 53.050 -0.332 0.000 0.876 68 N CB 1.329 39.704 38.487 -0.186 0.000 1.284 68 N HN 0.910 nan 8.380 nan 0.000 0.518 69 G N 2.553 111.152 108.800 -0.335 0.000 2.343 69 G HA2 0.379 4.348 3.960 0.016 0.000 0.254 69 G HA3 0.379 4.348 3.960 0.016 0.000 0.254 69 G C 0.834 175.675 174.900 -0.098 0.000 1.277 69 G CA -0.300 44.692 45.100 -0.181 0.000 0.909 69 G HN 0.757 nan 8.290 nan 0.000 0.502 70 I N -0.177 120.328 120.570 -0.110 0.000 3.621 70 I HA 0.218 4.398 4.170 0.016 0.000 0.325 70 I C 1.324 177.446 176.117 0.008 0.000 1.554 70 I CA -0.524 60.755 61.300 -0.035 0.000 1.053 70 I CB 0.439 38.420 38.000 -0.030 0.000 1.302 70 I HN 0.288 nan 8.210 nan 0.000 0.518 71 T N 1.466 116.022 114.554 0.004 0.000 2.653 71 T HA -0.215 4.144 4.350 0.016 0.000 0.268 71 T C 1.879 176.625 174.700 0.075 0.000 1.035 71 T CA 2.619 64.744 62.100 0.042 0.000 1.154 71 T CB -0.308 68.614 68.868 0.090 0.000 0.862 71 T HN 0.730 nan 8.240 nan 0.000 0.441 72 S N 1.106 116.849 115.700 0.072 0.000 2.607 72 S HA 0.067 4.547 4.470 0.016 0.000 0.224 72 S C 1.449 176.089 174.600 0.066 0.000 0.969 72 S CA 0.110 58.355 58.200 0.074 0.000 0.927 72 S CB -0.184 63.056 63.200 0.067 0.000 0.772 72 S HN 0.355 nan 8.310 nan 0.000 0.533 73 N N 1.107 119.851 118.700 0.072 0.000 2.299 73 N HA 0.172 4.922 4.740 0.016 0.000 0.187 73 N C -0.373 175.177 175.510 0.067 0.000 1.099 73 N CA 0.152 53.251 53.050 0.081 0.000 0.867 73 N CB 0.515 39.067 38.487 0.110 0.000 0.974 73 N HN 0.280 nan 8.380 nan 0.000 0.477 74 V N 2.410 122.350 119.914 0.044 0.000 2.406 74 V HA 0.232 4.362 4.120 0.016 0.000 0.272 74 V C 0.201 176.274 176.094 -0.036 0.000 1.043 74 V CA -0.422 61.827 62.300 -0.085 0.000 0.915 74 V CB 1.236 33.055 31.823 -0.006 0.000 0.988 74 V HN -0.074 nan 8.190 nan 0.000 0.466 75 K N 3.088 123.363 120.400 -0.209 0.000 2.267 75 K HA 0.774 5.104 4.320 0.016 0.000 0.246 75 K C 0.026 176.342 176.600 -0.473 0.000 0.954 75 K CA -0.469 55.705 56.287 -0.189 0.000 0.824 75 K CB 2.416 34.812 32.500 -0.173 0.000 1.167 75 K HN 0.818 nan 8.250 nan 0.000 0.431 76 G N 0.544 109.035 108.800 -0.516 0.000 2.643 76 G HA2 0.537 4.506 3.960 0.016 0.000 0.305 76 G HA3 0.537 4.506 3.960 0.016 0.000 0.305 76 G C -0.907 173.560 174.900 -0.723 0.000 1.387 76 G CA -0.468 44.044 45.100 -0.979 0.000 0.982 76 G HN 0.474 nan 8.290 nan 0.000 0.501 77 T N -1.049 113.044 114.554 -0.768 0.000 2.893 77 T HA 0.723 5.083 4.350 0.016 0.000 0.291 77 T C -0.994 173.219 174.700 -0.811 0.000 1.028 77 T CA -0.769 60.963 62.100 -0.613 0.000 0.995 77 T CB 1.755 70.427 68.868 -0.328 0.000 1.051 77 T HN 0.214 nan 8.240 nan 0.000 0.470 78 F N 1.030 120.838 119.950 -0.236 0.000 2.411 78 F HA 0.605 5.143 4.527 0.017 0.000 0.352 78 F C -0.202 175.399 175.800 -0.332 0.000 1.123 78 F CA -1.062 56.782 58.000 -0.261 0.000 1.044 78 F CB 1.774 40.667 39.000 -0.179 0.000 1.135 78 F HN 0.329 nan 8.300 nan 0.000 0.461 79 V N 3.635 123.298 119.914 -0.418 0.000 2.409 79 V HA 0.304 4.434 4.120 0.016 0.000 0.291 79 V C -0.135 175.620 176.094 -0.565 0.000 1.020 79 V CA -1.276 60.651 62.300 -0.621 0.000 0.848 79 V CB 1.630 32.755 31.823 -1.164 0.000 0.990 79 V HN 0.618 nan 8.190 nan 0.000 0.430 80 K N 5.116 125.333 120.400 -0.304 0.000 2.297 80 K HA 0.455 4.785 4.320 0.016 0.000 0.286 80 K C -0.024 176.478 176.600 -0.164 0.000 1.053 80 K CA -0.351 55.815 56.287 -0.203 0.000 0.940 80 K CB 0.536 32.962 32.500 -0.122 0.000 1.019 80 K HN 0.637 nan 8.250 nan 0.000 0.475 81 M N 3.219 122.763 119.600 -0.094 0.000 2.239 81 M HA -0.037 4.453 4.480 0.016 0.000 0.348 81 M C 1.310 177.611 176.300 0.001 0.000 1.239 81 M CA 0.089 55.398 55.300 0.016 0.000 1.114 81 M CB 1.052 33.709 32.600 0.095 0.000 1.641 81 M HN 0.747 nan 8.290 nan 0.000 0.453 82 S N 0.057 115.767 115.700 0.017 0.000 2.522 82 S HA 0.012 4.491 4.470 0.016 0.000 0.227 82 S C 0.708 175.308 174.600 0.001 0.000 0.986 82 S CA 0.058 58.259 58.200 0.001 0.000 0.929 82 S CB 0.068 63.270 63.200 0.003 0.000 0.769 82 S HN 0.676 nan 8.310 nan 0.000 0.529 83 S N 1.373 117.078 115.700 0.008 0.000 2.737 83 S HA 0.550 5.029 4.470 0.016 0.000 0.269 83 S C -0.497 174.099 174.600 -0.007 0.000 1.150 83 S CA -0.687 57.510 58.200 -0.005 0.000 1.077 83 S CB 0.912 64.106 63.200 -0.011 0.000 1.075 83 S HN 0.533 nan 8.310 nan 0.000 0.476 84 S N 2.789 118.482 115.700 -0.011 0.000 2.718 84 S HA 0.896 5.375 4.470 0.016 0.000 0.300 84 S C 0.226 174.810 174.600 -0.027 0.000 1.117 84 S CA -0.552 57.640 58.200 -0.013 0.000 1.002 84 S CB 1.426 64.624 63.200 -0.003 0.000 1.092 84 S HN 0.872 nan 8.310 nan 0.000 0.542 85 T N -1.914 112.620 114.554 -0.033 0.000 2.910 85 T HA 0.413 4.772 4.350 0.016 0.000 0.287 85 T C 0.944 175.649 174.700 0.008 0.000 1.050 85 T CA -0.699 61.383 62.100 -0.030 0.000 1.011 85 T CB 0.897 69.720 68.868 -0.075 0.000 1.195 85 T HN 0.712 nan 8.240 nan 0.000 0.540 86 N N 0.825 119.539 118.700 0.025 0.000 2.520 86 N HA -0.127 4.623 4.740 0.016 0.000 0.185 86 N C 0.497 176.056 175.510 0.082 0.000 1.068 86 N CA 0.985 54.064 53.050 0.049 0.000 0.911 86 N CB -0.436 38.080 38.487 0.047 0.000 0.961 86 N HN 0.758 nan 8.380 nan 0.000 0.446 87 N N -0.286 118.475 118.700 0.102 0.000 2.241 87 N HA 0.251 5.000 4.740 0.016 0.000 0.238 87 N C -0.839 174.786 175.510 0.192 0.000 1.244 87 N CA -0.445 52.706 53.050 0.168 0.000 0.880 87 N CB 0.697 39.315 38.487 0.219 0.000 1.179 87 N HN 0.276 nan 8.380 nan 0.000 0.513 88 A N 0.657 123.540 122.820 0.105 0.000 2.509 88 A HA 0.478 4.807 4.320 0.016 0.000 0.282 88 A C -1.075 176.539 177.584 0.050 0.000 1.054 88 A CA -0.529 51.568 52.037 0.101 0.000 0.820 88 A CB 0.607 19.619 19.000 0.020 0.000 1.333 88 A HN 0.220 nan 8.150 nan 0.000 0.409 89 D N 0.267 120.675 120.400 0.013 0.000 2.525 89 D HA 0.259 4.909 4.640 0.016 0.000 0.231 89 D C 0.145 176.391 176.300 -0.089 0.000 1.216 89 D CA 0.534 54.521 54.000 -0.021 0.000 0.813 89 D CB 0.621 41.408 40.800 -0.022 0.000 1.108 89 D HN 0.280 nan 8.370 nan 0.000 0.524 90 T N -0.149 114.290 114.554 -0.192 0.000 2.923 90 T HA 0.530 4.889 4.350 0.016 0.000 0.311 90 T C -1.617 172.908 174.700 -0.292 0.000 1.183 90 T CA -0.841 61.052 62.100 -0.346 0.000 1.020 90 T CB 1.735 70.252 68.868 -0.585 0.000 1.165 90 T HN 0.182 nan 8.240 nan 0.000 0.482 91 Y N 0.556 120.742 120.300 -0.189 0.000 2.524 91 Y HA 0.841 5.401 4.550 0.017 0.000 0.347 91 Y C -1.410 174.461 175.900 -0.048 0.000 1.005 91 Y CA -1.883 56.129 58.100 -0.146 0.000 1.025 91 Y CB 0.876 38.980 38.460 -0.593 0.000 1.275 91 Y HN 0.584 nan 8.280 nan 0.000 0.460 92 L N 2.998 124.368 121.223 0.244 0.000 2.276 92 L HA 0.516 4.865 4.340 0.016 0.000 0.286 92 L C -0.396 176.396 176.870 -0.130 0.000 1.061 92 L CA -0.219 54.510 54.840 -0.184 0.000 0.807 92 L CB 1.191 43.045 42.059 -0.340 0.000 1.177 92 L HN 0.885 nan 8.230 nan 0.000 0.429 93 E N 5.455 125.487 120.200 -0.280 0.000 2.145 93 E HA 0.411 4.770 4.350 0.016 0.000 0.270 93 E C -1.170 175.154 176.600 -0.460 0.000 0.906 93 E CA -0.572 55.688 56.400 -0.233 0.000 0.761 93 E CB 0.993 30.638 29.700 -0.093 0.000 1.116 93 E HN 0.729 nan 8.360 nan 0.000 0.408 94 I N 3.927 124.211 120.570 -0.477 0.000 2.353 94 I HA 0.222 4.401 4.170 0.016 0.000 0.293 94 I C 0.097 175.871 176.117 -0.572 0.000 0.992 94 I CA -0.302 60.611 61.300 -0.646 0.000 1.268 94 I CB 1.428 39.017 38.000 -0.685 0.000 1.387 94 I HN 0.524 nan 8.210 nan 0.000 0.478 95 S N 5.328 120.646 115.700 -0.637 0.000 2.667 95 S HA 0.767 5.246 4.470 0.016 0.000 0.292 95 S C -0.960 173.201 174.600 -0.731 0.000 1.126 95 S CA -0.772 57.122 58.200 -0.510 0.000 0.881 95 S CB 1.920 64.968 63.200 -0.254 0.000 1.132 95 S HN 0.297 nan 8.310 nan 0.000 0.492 96 F N 0.266 120.163 119.950 -0.088 0.000 2.551 96 F HA 0.492 5.029 4.527 0.017 0.000 0.316 96 F C 1.769 177.539 175.800 -0.049 0.000 1.089 96 F CA -0.727 57.236 58.000 -0.062 0.000 0.915 96 F CB 2.139 41.104 39.000 -0.059 0.000 1.186 96 F HN 0.847 nan 8.300 nan 0.000 0.456 97 T N -1.389 113.243 114.554 0.131 0.000 2.904 97 T HA 0.472 4.831 4.350 0.016 0.000 0.267 97 T C 0.752 175.493 174.700 0.069 0.000 1.059 97 T CA 0.776 62.917 62.100 0.068 0.000 1.137 97 T CB -0.184 68.709 68.868 0.042 0.000 0.879 97 T HN 0.944 nan 8.240 nan 0.000 0.467 98 G N -1.357 107.497 108.800 0.089 0.000 0.000 98 G HA2 0.566 4.535 3.960 0.016 0.000 0.000 98 G HA3 0.566 4.535 3.960 0.016 0.000 0.000 98 G C -0.333 174.565 174.900 -0.003 0.000 0.000 98 G CA -0.171 44.949 45.100 0.034 0.000 0.000 98 G HN 1.282 nan 8.290 nan 0.000 0.000 99 G N -2.369 106.408 108.800 -0.039 0.000 2.515 99 G HA2 0.492 4.462 3.960 0.016 0.000 0.686 99 G HA3 0.492 4.462 3.960 0.016 0.000 0.686 99 G C -0.707 174.128 174.900 -0.108 0.000 1.274 99 G CA 0.199 45.251 45.100 -0.080 0.000 0.874 99 G HN 1.511 nan 8.290 nan 0.000 0.631 100 T N 0.472 114.958 114.554 -0.112 0.000 2.881 100 T HA 0.558 4.918 4.350 0.016 0.000 0.290 100 T C -0.656 173.968 174.700 -0.126 0.000 1.000 100 T CA -0.464 61.571 62.100 -0.108 0.000 0.978 100 T CB 1.791 70.615 68.868 -0.072 0.000 0.997 100 T HN 0.910 nan 8.240 nan 0.000 0.443 101 L N 4.098 125.241 121.223 -0.134 0.000 2.272 101 L HA 0.403 4.752 4.340 0.016 0.000 0.284 101 L C 0.269 177.088 176.870 -0.085 0.000 1.045 101 L CA -0.198 54.564 54.840 -0.129 0.000 0.842 101 L CB 0.150 42.114 42.059 -0.158 0.000 1.224 101 L HN 0.591 nan 8.230 nan 0.000 0.430 102 E N 5.346 125.504 120.200 -0.071 0.000 2.374 102 E HA 0.240 4.600 4.350 0.016 0.000 0.260 102 E C -2.285 174.293 176.600 -0.036 0.000 1.101 102 E CA -1.936 54.435 56.400 -0.047 0.000 0.907 102 E CB 0.035 29.710 29.700 -0.041 0.000 1.014 102 E HN 0.405 nan 8.360 nan 0.000 0.427 103 P HA -0.104 nan 4.420 nan 0.000 0.261 103 P C 0.613 177.909 177.300 -0.007 0.000 1.173 103 P CA 1.380 64.472 63.100 -0.014 0.000 0.760 103 P CB 0.241 31.936 31.700 -0.009 0.000 0.783 104 G N 1.881 110.681 108.800 -0.000 0.000 2.234 104 G HA2 -0.238 3.732 3.960 0.016 0.000 0.260 104 G HA3 -0.238 3.732 3.960 0.016 0.000 0.260 104 G C 0.495 175.413 174.900 0.029 0.000 0.987 104 G CA 0.123 45.231 45.100 0.013 0.000 0.625 104 G HN 0.860 nan 8.290 nan 0.000 0.532 105 A N 0.966 123.790 122.820 0.006 0.000 2.287 105 A HA 0.757 5.087 4.320 0.016 0.000 0.273 105 A C 0.336 177.935 177.584 0.025 0.000 1.091 105 A CA 0.466 52.498 52.037 -0.009 0.000 0.817 105 A CB 0.403 19.364 19.000 -0.066 0.000 1.069 105 A HN 1.579 nan 8.150 nan 0.000 0.492 106 H N -1.408 117.615 119.070 -0.078 0.000 2.980 106 H HA 0.698 5.263 4.556 0.016 0.000 0.367 106 H C -2.144 173.121 175.328 -0.106 0.000 1.206 106 H CA -0.837 55.151 56.048 -0.100 0.000 1.126 106 H CB 1.082 30.780 29.762 -0.106 0.000 1.838 106 H HN 0.684 nan 8.280 nan 0.000 0.552 107 V N 1.806 121.686 119.914 -0.058 0.000 2.495 107 V HA 0.304 4.433 4.120 0.016 0.000 0.298 107 V C -0.849 175.287 176.094 0.069 0.000 1.031 107 V CA -0.414 61.829 62.300 -0.094 0.000 0.871 107 V CB 1.757 33.507 31.823 -0.121 0.000 0.988 107 V HN 0.848 nan 8.190 nan 0.000 0.432 108 Q N 5.721 125.556 119.800 0.059 0.000 2.293 108 Q HA 0.654 5.003 4.340 0.016 0.000 0.261 108 Q C -1.297 174.809 176.000 0.178 0.000 0.960 108 Q CA -0.435 55.464 55.803 0.159 0.000 0.882 108 Q CB 2.532 31.415 28.738 0.243 0.000 1.275 108 Q HN 0.717 nan 8.270 nan 0.000 0.445 109 I N 2.381 123.126 120.570 0.292 0.000 2.468 109 I HA 0.208 4.388 4.170 0.016 0.000 0.285 109 I C -0.690 175.628 176.117 0.334 0.000 1.039 109 I CA -0.518 60.957 61.300 0.291 0.000 1.074 109 I CB 1.858 40.058 38.000 0.333 0.000 1.228 109 I HN 0.399 nan 8.210 nan 0.000 0.436 110 Q N 5.051 125.004 119.800 0.254 0.000 2.430 110 Q HA 0.513 4.862 4.340 0.016 0.000 0.245 110 Q C 0.199 176.291 176.000 0.154 0.000 1.021 110 Q CA -0.461 55.455 55.803 0.189 0.000 0.867 110 Q CB 1.990 30.841 28.738 0.190 0.000 1.210 110 Q HN 0.833 nan 8.270 nan 0.000 0.487 111 G N 1.929 110.840 108.800 0.184 0.000 2.509 111 G HA2 0.748 4.718 3.960 0.016 0.000 0.328 111 G HA3 0.748 4.718 3.960 0.016 0.000 0.328 111 G C -0.985 173.957 174.900 0.070 0.000 1.194 111 G CA -0.552 44.643 45.100 0.159 0.000 0.967 111 G HN 0.514 nan 8.290 nan 0.000 0.488 112 R N -0.557 119.949 120.500 0.011 0.000 2.633 112 R HA 0.471 4.820 4.340 0.016 0.000 0.255 112 R C -1.867 174.629 176.300 0.326 0.000 1.106 112 R CA -0.706 55.455 56.100 0.100 0.000 0.959 112 R CB 1.120 31.476 30.300 0.093 0.000 1.259 112 R HN 0.685 nan 8.270 nan 0.000 0.453 113 F N 1.172 121.256 119.950 0.223 0.000 2.643 113 F HA 0.976 5.511 4.527 0.014 0.000 0.314 113 F C -1.373 174.538 175.800 0.185 0.000 1.096 113 F CA -0.692 57.466 58.000 0.263 0.000 0.953 113 F CB 1.883 41.141 39.000 0.430 0.000 1.345 113 F HN 0.688 nan 8.300 nan 0.000 0.468 114 A N 1.255 124.248 122.820 0.288 0.000 2.610 114 A HA 0.657 4.987 4.320 0.016 0.000 0.291 114 A C -1.565 175.937 177.584 -0.136 0.000 1.086 114 A CA -1.304 50.760 52.037 0.045 0.000 0.677 114 A CB 1.497 20.173 19.000 -0.540 0.000 1.278 114 A HN 0.802 nan 8.150 nan 0.000 0.414 115 K N 0.680 120.939 120.400 -0.234 0.000 2.237 115 K HA 0.177 4.506 4.320 0.016 0.000 0.270 115 K C 0.173 176.518 176.600 -0.424 0.000 1.015 115 K CA -0.553 55.551 56.287 -0.305 0.000 0.949 115 K CB 0.466 32.772 32.500 -0.324 0.000 0.976 115 K HN 0.576 nan 8.250 nan 0.000 0.472 116 N N 1.808 120.343 118.700 -0.274 0.000 2.573 116 N HA -0.134 4.616 4.740 0.016 0.000 0.187 116 N C 0.356 175.828 175.510 -0.063 0.000 1.107 116 N CA 0.967 53.908 53.050 -0.183 0.000 0.918 116 N CB -0.018 38.417 38.487 -0.087 0.000 0.966 116 N HN 0.583 nan 8.380 nan 0.000 0.448 117 D N -2.312 118.053 120.400 -0.058 0.000 2.433 117 D HA -0.050 4.599 4.640 0.016 0.000 0.211 117 D C -0.242 176.192 176.300 0.223 0.000 1.114 117 D CA -0.508 53.548 54.000 0.093 0.000 0.837 117 D CB -0.620 40.203 40.800 0.040 0.000 0.984 117 D HN 0.112 nan 8.370 nan 0.000 0.505 118 W N 1.895 123.208 121.300 0.023 0.000 5.121 118 W HA -0.248 4.416 4.660 0.006 0.000 0.372 118 W C 0.324 176.831 176.519 -0.020 0.000 1.394 118 W CA 0.548 57.908 57.345 0.025 0.000 0.885 118 W CB -2.529 26.954 29.460 0.039 0.000 2.520 118 W HN 0.090 nan 8.180 nan 0.000 1.455 119 S N -0.266 115.455 115.700 0.035 0.000 2.624 119 S HA 0.480 4.959 4.470 0.016 0.000 0.263 119 S C 0.591 175.136 174.600 -0.092 0.000 1.287 119 S CA -0.902 57.286 58.200 -0.020 0.000 0.990 119 S CB 1.127 64.285 63.200 -0.071 0.000 0.950 119 S HN 0.164 nan 8.310 nan 0.000 0.561 120 N N 0.142 118.805 118.700 -0.062 0.000 2.483 120 N HA 0.383 5.132 4.740 0.016 0.000 0.269 120 N C -1.166 174.271 175.510 -0.120 0.000 1.209 120 N CA 0.044 53.074 53.050 -0.035 0.000 0.969 120 N CB 0.219 38.724 38.487 0.031 0.000 1.173 120 N HN 0.627 nan 8.380 nan 0.000 0.475 121 Y N -0.756 119.568 120.300 0.040 0.000 2.587 121 Y HA 0.382 4.943 4.550 0.017 0.000 0.337 121 Y C 0.444 176.361 175.900 0.028 0.000 1.065 121 Y CA -0.595 57.538 58.100 0.055 0.000 1.126 121 Y CB 1.703 40.190 38.460 0.046 0.000 1.279 121 Y HN 0.216 nan 8.280 nan 0.000 0.489 122 T N 1.381 116.075 114.554 0.234 0.000 2.815 122 T HA 0.198 4.558 4.350 0.016 0.000 0.289 122 T C 0.265 175.000 174.700 0.060 0.000 1.000 122 T CA -0.688 61.475 62.100 0.104 0.000 0.958 122 T CB 1.143 70.065 68.868 0.090 0.000 0.944 122 T HN 0.628 nan 8.240 nan 0.000 0.442 123 Q N 1.135 120.870 119.800 -0.108 0.000 2.424 123 Q HA -0.011 4.338 4.340 0.016 0.000 0.204 123 Q C 2.040 177.866 176.000 -0.289 0.000 0.933 123 Q CA 0.478 56.085 55.803 -0.326 0.000 0.929 123 Q CB 0.172 28.388 28.738 -0.870 0.000 1.037 123 Q HN 0.764 nan 8.270 nan 0.000 0.511 124 S N 1.540 117.165 115.700 -0.126 0.000 2.555 124 S HA -0.057 4.422 4.470 0.016 0.000 0.230 124 S C 0.996 175.649 174.600 0.088 0.000 0.978 124 S CA 0.722 58.922 58.200 -0.001 0.000 0.934 124 S CB -0.165 63.047 63.200 0.021 0.000 0.766 124 S HN 0.408 nan 8.310 nan 0.000 0.533 125 N N 0.501 119.265 118.700 0.107 0.000 2.416 125 N HA 0.233 4.983 4.740 0.016 0.000 0.267 125 N C -1.653 173.986 175.510 0.215 0.000 1.294 125 N CA -0.532 52.608 53.050 0.151 0.000 0.891 125 N CB -0.058 38.505 38.487 0.127 0.000 1.238 125 N HN 0.061 nan 8.380 nan 0.000 0.508 126 D N 0.425 120.978 120.400 0.255 0.000 2.303 126 D HA 0.087 4.736 4.640 0.016 0.000 0.236 126 D C 0.594 177.116 176.300 0.371 0.000 1.068 126 D CA -0.618 53.595 54.000 0.355 0.000 0.830 126 D CB 1.316 42.356 40.800 0.400 0.000 1.109 126 D HN 0.018 nan 8.370 nan 0.000 0.496 127 Y N 2.361 122.793 120.300 0.219 0.000 2.114 127 Y HA -0.280 4.279 4.550 0.015 0.000 0.282 127 Y C 1.813 177.830 175.900 0.195 0.000 1.165 127 Y CA 1.860 60.057 58.100 0.163 0.000 1.148 127 Y CB 0.145 38.652 38.460 0.080 0.000 0.972 127 Y HN 0.276 nan 8.280 nan 0.000 0.504 128 S N -0.124 115.641 115.700 0.108 0.000 2.562 128 S HA 0.003 4.482 4.470 0.016 0.000 0.221 128 S C 0.099 174.920 174.600 0.369 0.000 0.975 128 S CA -0.356 57.839 58.200 -0.009 0.000 0.918 128 S CB -0.686 62.175 63.200 -0.565 0.000 0.772 128 S HN 0.322 nan 8.310 nan 0.000 0.531 129 F N 3.396 123.507 119.950 0.267 0.000 2.602 129 F HA 0.278 4.814 4.527 0.016 0.000 0.385 129 F C 0.294 176.208 175.800 0.189 0.000 1.063 129 F CA -0.067 58.155 58.000 0.369 0.000 1.233 129 F CB 0.320 39.482 39.000 0.270 0.000 1.067 129 F HN -0.199 nan 8.300 nan 0.000 0.564 130 K N 4.509 124.496 120.400 -0.688 0.000 2.764 130 K HA 0.192 4.522 4.320 0.016 0.000 0.239 130 K C -1.036 175.059 176.600 -0.842 0.000 1.048 130 K CA -0.270 55.482 56.287 -0.892 0.000 1.057 130 K CB 1.150 32.986 32.500 -1.107 0.000 1.251 130 K HN 0.489 nan 8.250 nan 0.000 0.524 131 S N 2.345 117.488 115.700 -0.929 0.000 2.505 131 S HA 0.792 5.272 4.470 0.016 0.000 0.276 131 S C -0.633 173.780 174.600 -0.312 0.000 1.274 131 S CA 0.334 58.226 58.200 -0.513 0.000 1.053 131 S CB 0.173 63.211 63.200 -0.270 0.000 0.919 131 S HN 0.664 nan 8.310 nan 0.000 0.490 132 A N 3.179 125.869 122.820 -0.216 0.000 2.610 132 A HA 0.619 4.948 4.320 0.016 0.000 0.291 132 A C 0.521 177.923 177.584 -0.303 0.000 1.086 132 A CA -0.112 51.776 52.037 -0.249 0.000 0.677 132 A CB 0.436 19.257 19.000 -0.299 0.000 1.278 132 A HN 1.144 nan 8.150 nan 0.000 0.414 133 S N -0.824 114.659 115.700 -0.363 0.000 2.558 133 S HA 0.307 4.786 4.470 0.016 0.000 0.217 133 S C 0.419 174.563 174.600 -0.760 0.000 0.975 133 S CA 0.890 58.850 58.200 -0.400 0.000 0.912 133 S CB -0.454 62.603 63.200 -0.238 0.000 0.776 133 S HN 1.065 nan 8.310 nan 0.000 0.526 134 Q N -0.984 118.195 119.800 -1.034 0.000 2.685 134 Q HA 0.582 4.932 4.340 0.016 0.000 0.301 134 Q C -1.504 173.868 176.000 -1.046 0.000 0.924 134 Q CA -1.180 53.915 55.803 -1.180 0.000 0.755 134 Q CB 0.061 28.509 28.738 -0.484 0.000 1.470 134 Q HN 0.087 nan 8.270 nan 0.000 0.434 135 F N 1.333 121.031 119.950 -0.420 0.000 2.578 135 F HA 0.350 4.886 4.527 0.015 0.000 0.381 135 F C 0.530 176.293 175.800 -0.061 0.000 1.069 135 F CA -0.172 57.795 58.000 -0.055 0.000 1.231 135 F CB 0.557 39.584 39.000 0.046 0.000 1.086 135 F HN 0.421 nan 8.300 nan 0.000 0.564 136 V N 0.384 120.405 119.914 0.180 0.000 2.960 136 V HA 0.527 4.656 4.120 0.016 0.000 0.315 136 V C -0.425 175.833 176.094 0.273 0.000 1.087 136 V CA -1.328 61.060 62.300 0.147 0.000 0.982 136 V CB 1.786 33.636 31.823 0.045 0.000 1.039 136 V HN 0.702 nan 8.190 nan 0.000 0.437 137 E N 3.271 123.632 120.200 0.269 0.000 2.265 137 E HA 0.172 4.531 4.350 0.016 0.000 0.272 137 E C -1.061 175.865 176.600 0.542 0.000 1.067 137 E CA -0.333 56.300 56.400 0.387 0.000 0.900 137 E CB 0.534 30.440 29.700 0.342 0.000 1.017 137 E HN 0.803 nan 8.360 nan 0.000 0.431 138 W N 6.655 128.179 121.300 0.373 0.000 2.830 138 W HA 0.145 4.814 4.660 0.015 0.000 0.335 138 W C -0.739 176.004 176.519 0.374 0.000 1.043 138 W CA -0.859 56.659 57.345 0.288 0.000 1.239 138 W CB 1.354 30.975 29.460 0.268 0.000 1.378 138 W HN 0.653 nan 8.180 nan 0.000 0.456 139 D N 2.237 122.541 120.400 -0.161 0.000 2.342 139 D HA -0.057 4.592 4.640 0.016 0.000 0.221 139 D C 0.620 176.556 176.300 -0.606 0.000 1.101 139 D CA 0.274 54.068 54.000 -0.343 0.000 0.837 139 D CB 0.244 40.795 40.800 -0.413 0.000 0.938 139 D HN 0.564 nan 8.370 nan 0.000 0.508 140 Q N 0.341 119.380 119.800 -1.268 0.000 2.246 140 Q HA 0.179 4.529 4.340 0.016 0.000 0.202 140 Q C 0.177 175.909 176.000 -0.447 0.000 0.883 140 Q CA -0.100 55.053 55.803 -1.083 0.000 0.952 140 Q CB 1.368 29.053 28.738 -1.754 0.000 1.078 140 Q HN 0.316 nan 8.270 nan 0.000 0.493 141 V N -1.989 117.769 119.914 -0.259 0.000 2.628 141 V HA 0.720 4.850 4.120 0.016 0.000 0.306 141 V C -0.093 176.168 176.094 0.279 0.000 1.045 141 V CA -0.841 61.514 62.300 0.093 0.000 0.905 141 V CB 1.626 33.439 31.823 -0.016 0.000 0.997 141 V HN 0.123 nan 8.190 nan 0.000 0.436 142 T N 0.758 115.508 114.554 0.328 0.000 2.932 142 T HA 0.937 5.297 4.350 0.016 0.000 0.289 142 T C -0.233 174.527 174.700 0.100 0.000 1.039 142 T CA -0.266 61.950 62.100 0.193 0.000 1.024 142 T CB 1.845 70.780 68.868 0.112 0.000 1.090 142 T HN 1.859 nan 8.240 nan 0.000 0.496 143 A N 1.288 124.018 122.820 -0.151 0.000 2.435 143 A HA 0.794 5.123 4.320 0.016 0.000 0.304 143 A C -1.859 175.451 177.584 -0.457 0.000 1.064 143 A CA -0.963 51.006 52.037 -0.113 0.000 0.727 143 A CB 1.085 20.111 19.000 0.044 0.000 1.284 143 A HN 0.811 nan 8.150 nan 0.000 0.415 144 Y N 0.164 120.496 120.300 0.053 0.000 2.492 144 Y HA 0.616 5.176 4.550 0.016 0.000 0.346 144 Y C -0.437 175.479 175.900 0.027 0.000 0.997 144 Y CA -0.802 57.318 58.100 0.034 0.000 1.025 144 Y CB 2.174 40.636 38.460 0.002 0.000 1.263 144 Y HN 0.536 nan 8.280 nan 0.000 0.454 145 L N 2.883 124.199 121.223 0.156 0.000 2.316 145 L HA 0.387 4.736 4.340 0.016 0.000 0.280 145 L C -0.492 176.430 176.870 0.087 0.000 1.006 145 L CA -0.613 54.283 54.840 0.093 0.000 0.836 145 L CB 1.015 43.106 42.059 0.053 0.000 1.221 145 L HN 0.844 nan 8.230 nan 0.000 0.418 146 N N 3.015 121.757 118.700 0.070 0.000 2.738 146 N HA -0.209 4.540 4.740 0.016 0.000 0.249 146 N C 0.959 176.501 175.510 0.053 0.000 1.047 146 N CA 0.929 54.007 53.050 0.046 0.000 0.707 146 N CB -0.619 37.887 38.487 0.032 0.000 0.937 146 N HN 1.085 nan 8.380 nan 0.000 0.545 147 G N -2.719 106.122 108.800 0.068 0.000 2.220 147 G HA2 -0.343 3.626 3.960 0.016 0.000 0.269 147 G HA3 -0.343 3.626 3.960 0.016 0.000 0.269 147 G C 0.198 175.185 174.900 0.146 0.000 0.977 147 G CA 0.439 45.565 45.100 0.042 0.000 0.634 147 G HN 0.505 nan 8.290 nan 0.000 0.539 148 V N 1.660 121.679 119.914 0.176 0.000 2.465 148 V HA 0.580 4.710 4.120 0.016 0.000 0.279 148 V C 0.762 176.983 176.094 0.212 0.000 1.045 148 V CA -0.607 61.795 62.300 0.169 0.000 0.938 148 V CB 1.619 33.492 31.823 0.084 0.000 0.986 148 V HN 0.485 nan 8.190 nan 0.000 0.467 149 L N 6.849 128.174 121.223 0.169 0.000 2.477 149 L HA 0.207 4.556 4.340 0.016 0.000 0.272 149 L C 0.811 177.612 176.870 -0.116 0.000 1.157 149 L CA 0.747 55.503 54.840 -0.140 0.000 0.889 149 L CB 1.046 43.050 42.059 -0.090 0.000 1.158 149 L HN 0.620 nan 8.230 nan 0.000 0.473 150 V N 2.966 122.792 119.914 -0.145 0.000 3.432 150 V HA 0.389 4.519 4.120 0.016 0.000 0.298 150 V C -0.215 175.925 176.094 0.077 0.000 1.464 150 V CA -0.542 61.748 62.300 -0.017 0.000 1.046 150 V CB -0.076 31.767 31.823 0.032 0.000 0.887 150 V HN 0.813 nan 8.190 nan 0.000 0.441 151 W N 0.510 121.691 121.300 -0.198 0.000 3.573 151 W HA 0.557 5.226 4.660 0.015 0.000 0.306 151 W C -0.017 176.406 176.519 -0.160 0.000 1.227 151 W CA 0.194 57.459 57.345 -0.134 0.000 1.212 151 W CB 1.590 31.007 29.460 -0.073 0.000 1.331 151 W HN 0.702 nan 8.180 nan 0.000 0.524 152 G N 3.453 111.812 108.800 -0.735 0.000 2.756 152 G HA2 -0.153 3.816 3.960 0.016 0.000 0.678 152 G HA3 -0.153 3.816 3.960 0.016 0.000 0.678 152 G C -1.552 173.175 174.900 -0.289 0.000 1.349 152 G CA -0.849 43.985 45.100 -0.444 0.000 0.847 152 G HN 0.464 nan 8.290 nan 0.000 0.548 153 K N 0.852 121.125 120.400 -0.212 0.000 2.307 153 K HA 0.401 4.731 4.320 0.016 0.000 0.263 153 K C 0.140 176.676 176.600 -0.107 0.000 0.973 153 K CA -0.566 55.631 56.287 -0.150 0.000 0.846 153 K CB 1.976 34.397 32.500 -0.132 0.000 1.100 153 K HN 0.578 nan 8.250 nan 0.000 0.438 154 E N 3.730 123.823 120.200 -0.178 0.000 2.373 154 E HA 0.129 4.488 4.350 0.016 0.000 0.263 154 E C -1.867 174.396 176.600 -0.562 0.000 1.073 154 E CA -1.675 54.501 56.400 -0.373 0.000 0.894 154 E CB 0.453 30.016 29.700 -0.228 0.000 1.008 154 E HN 0.372 nan 8.360 nan 0.000 0.420 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 62.495 63.100 -1.008 0.000 0.800 155 P CB 0.000 30.905 31.700 -1.325 0.000 0.726