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 2jbh_1_B DATA FIRST_RESID 9 DATA SEQUENCE PDYGRGVVIM DDWPGYDLNL FTYPQHYYGD LEYVLIPHGI IVDRIERLAK DATA SEQUENCE DIMKDIGYSD IMVLCVLKGG YKFXADLVEH LKNISRNSDR FVSMKVDFIR DATA SEQUENCE LKSYRNDQSM GEMQIIGGDD LSTLAGKNVL IVEDVVGTGR TMKALLSNIE DATA SEQUENCE KYKPNMIKVA SLLVKRTXXX XGFRPDYAGF EIPNLFVVGY ALDYNEYFRD DATA SEQUENCE LNHICVINEH GKEKYRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 176.907 177.300 -0.655 0.000 1.155 9 P CA 0.000 62.748 63.100 -0.586 0.000 0.800 9 P CB 0.000 31.520 31.700 -0.299 0.000 0.726 10 D N 0.325 120.475 120.400 -0.416 0.000 2.470 10 D HA 0.103 4.743 4.640 0.001 0.000 0.226 10 D C 0.106 176.253 176.300 -0.255 0.000 1.196 10 D CA -0.017 53.817 54.000 -0.277 0.000 0.979 10 D CB -0.272 40.432 40.800 -0.161 0.000 1.059 10 D HN 0.133 nan 8.370 nan 0.000 0.515 11 Y N 1.354 121.618 120.300 -0.059 0.000 2.574 11 Y HA 0.089 4.640 4.550 0.001 0.000 0.294 11 Y C 2.459 178.315 175.900 -0.073 0.000 1.142 11 Y CA 0.694 58.754 58.100 -0.067 0.000 1.314 11 Y CB -0.125 38.300 38.460 -0.058 0.000 0.991 11 Y HN 0.493 nan 8.280 nan 0.000 0.555 12 G N -0.209 108.614 108.800 0.039 0.000 2.509 12 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 12 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 12 G C 1.730 176.605 174.900 -0.042 0.000 1.124 12 G CA 0.223 45.312 45.100 -0.017 0.000 0.776 12 G HN 0.333 nan 8.290 nan 0.000 0.547 13 R N -0.204 120.270 120.500 -0.044 0.000 2.236 13 R HA 0.282 4.622 4.340 0.001 0.000 0.208 13 R C 1.653 177.921 176.300 -0.054 0.000 1.036 13 R CA 0.350 56.418 56.100 -0.054 0.000 1.001 13 R CB -0.118 30.144 30.300 -0.062 0.000 0.896 13 R HN 0.403 nan 8.270 nan 0.000 0.464 14 G N 0.408 109.179 108.800 -0.048 0.000 2.642 14 G HA2 -0.284 3.677 3.960 0.001 0.000 0.231 14 G HA3 -0.284 3.677 3.960 0.001 0.000 0.231 14 G C -0.377 174.440 174.900 -0.138 0.000 1.338 14 G CA -0.530 44.499 45.100 -0.118 0.000 0.883 14 G HN 0.040 nan 8.290 nan 0.000 0.570 15 V N 0.597 120.336 119.914 -0.291 0.000 2.446 15 V HA 0.326 4.447 4.120 0.001 0.000 0.276 15 V C 1.071 177.115 176.094 -0.083 0.000 1.030 15 V CA -0.062 62.105 62.300 -0.221 0.000 1.033 15 V CB 0.969 32.568 31.823 -0.372 0.000 0.993 15 V HN 0.814 nan 8.190 nan 0.000 0.477 16 V N 7.151 127.021 119.914 -0.073 0.000 2.389 16 V HA 0.257 4.378 4.120 0.001 0.000 0.264 16 V C 0.263 176.292 176.094 -0.109 0.000 1.049 16 V CA -0.339 61.922 62.300 -0.065 0.000 0.932 16 V CB 0.882 32.668 31.823 -0.062 0.000 1.011 16 V HN 0.545 nan 8.190 nan 0.000 0.475 17 I N 6.358 126.867 120.570 -0.103 0.000 2.304 17 I HA 0.336 4.507 4.170 0.001 0.000 0.291 17 I C 0.385 176.456 176.117 -0.077 0.000 1.018 17 I CA -0.241 60.934 61.300 -0.209 0.000 1.260 17 I CB 1.161 39.040 38.000 -0.203 0.000 1.390 17 I HN 0.476 nan 8.210 nan 0.000 0.475 18 M N 4.240 123.813 119.600 -0.045 0.000 2.228 18 M HA 0.145 4.625 4.480 0.001 0.000 0.326 18 M C 1.018 177.380 176.300 0.104 0.000 1.122 18 M CA -0.322 54.999 55.300 0.036 0.000 1.161 18 M CB 0.597 33.220 32.600 0.038 0.000 1.437 18 M HN 0.361 nan 8.290 nan 0.000 0.465 19 D N 1.501 121.943 120.400 0.069 0.000 2.182 19 D HA -0.165 4.476 4.640 0.001 0.000 0.201 19 D C 0.924 177.267 176.300 0.070 0.000 0.986 19 D CA 1.501 55.542 54.000 0.068 0.000 0.847 19 D CB -0.135 40.688 40.800 0.038 0.000 0.942 19 D HN 0.615 nan 8.370 nan 0.000 0.467 20 D N -1.307 119.134 120.400 0.069 0.000 2.358 20 D HA -0.089 4.551 4.640 0.001 0.000 0.224 20 D C 0.347 176.685 176.300 0.063 0.000 1.123 20 D CA -0.522 53.499 54.000 0.035 0.000 0.833 20 D CB -1.160 39.648 40.800 0.013 0.000 0.946 20 D HN 0.325 nan 8.370 nan 0.000 0.505 21 W N 3.041 124.284 121.300 -0.096 0.000 2.505 21 W HA 0.065 4.726 4.660 0.001 0.000 0.332 21 W C -1.634 174.750 176.519 -0.224 0.000 1.434 21 W CA -1.430 55.835 57.345 -0.134 0.000 1.320 21 W CB 0.896 30.303 29.460 -0.089 0.000 1.363 21 W HN 0.029 nan 8.180 nan 0.000 0.565 22 P HA 0.099 nan 4.420 nan 0.000 0.245 22 P C 0.867 177.351 177.300 -1.360 0.000 1.206 22 P CA 1.072 63.600 63.100 -0.954 0.000 0.781 22 P CB 0.371 31.646 31.700 -0.709 0.000 0.994 23 G N 0.283 107.813 108.800 -2.115 0.000 2.698 23 G HA2 -0.232 3.729 3.960 0.001 0.000 0.233 23 G HA3 -0.232 3.729 3.960 0.001 0.000 0.233 23 G C -1.240 173.054 174.900 -1.011 0.000 1.352 23 G CA -0.571 43.714 45.100 -1.359 0.000 0.879 23 G HN 0.185 nan 8.290 nan 0.000 0.567 24 Y N 0.139 120.316 120.300 -0.206 0.000 2.446 24 Y HA 0.516 5.066 4.550 0.001 0.000 0.338 24 Y C 0.519 176.424 175.900 0.008 0.000 1.055 24 Y CA -0.469 57.593 58.100 -0.063 0.000 1.101 24 Y CB 1.720 40.163 38.460 -0.028 0.000 1.221 24 Y HN 0.563 nan 8.280 nan 0.000 0.460 25 D N 2.429 122.975 120.400 0.243 0.000 2.343 25 D HA 0.077 4.718 4.640 0.001 0.000 0.255 25 D C 0.847 177.308 176.300 0.268 0.000 1.187 25 D CA 0.319 54.421 54.000 0.171 0.000 0.875 25 D CB 1.140 42.009 40.800 0.114 0.000 1.136 25 D HN 0.661 nan 8.370 nan 0.000 0.469 26 L N 3.845 125.161 121.223 0.154 0.000 2.129 26 L HA -0.241 4.100 4.340 0.001 0.000 0.212 26 L C 1.874 178.959 176.870 0.359 0.000 1.087 26 L CA 1.199 56.126 54.840 0.144 0.000 0.757 26 L CB -0.386 41.595 42.059 -0.131 0.000 0.896 26 L HN 0.481 nan 8.230 nan 0.000 0.434 27 N N -0.545 118.326 118.700 0.285 0.000 2.453 27 N HA -0.110 4.631 4.740 0.001 0.000 0.183 27 N C 1.426 177.026 175.510 0.150 0.000 1.041 27 N CA 0.548 53.751 53.050 0.256 0.000 0.900 27 N CB 0.014 38.613 38.487 0.187 0.000 0.961 27 N HN 0.329 nan 8.380 nan 0.000 0.443 28 L N -0.684 120.595 121.223 0.094 0.000 2.607 28 L HA 0.246 4.586 4.340 0.001 0.000 0.228 28 L C -0.440 176.120 176.870 -0.516 0.000 1.123 28 L CA 0.039 54.755 54.840 -0.208 0.000 0.890 28 L CB 0.144 42.017 42.059 -0.310 0.000 1.103 28 L HN 0.017 nan 8.230 nan 0.000 0.468 29 F N -1.192 118.834 119.950 0.126 0.000 2.679 29 F HA 0.449 4.977 4.527 0.001 0.000 0.341 29 F C 0.695 176.659 175.800 0.274 0.000 1.095 29 F CA -1.032 57.057 58.000 0.147 0.000 1.004 29 F CB 1.295 40.298 39.000 0.005 0.000 1.388 29 F HN -0.301 nan 8.300 nan 0.000 0.505 30 T N -1.008 113.864 114.554 0.529 0.000 2.902 30 T HA 0.721 5.072 4.350 0.001 0.000 0.283 30 T C -1.206 173.841 174.700 0.579 0.000 1.009 30 T CA -0.430 61.917 62.100 0.413 0.000 1.051 30 T CB 1.492 70.504 68.868 0.241 0.000 0.999 30 T HN 0.672 nan 8.240 nan 0.000 0.474 31 Y N -1.209 119.239 120.300 0.247 0.000 2.713 31 Y HA 0.685 5.235 4.550 0.001 0.000 0.335 31 Y C -3.359 172.632 175.900 0.151 0.000 1.222 31 Y CA -2.965 55.270 58.100 0.225 0.000 1.061 31 Y CB -0.295 38.355 38.460 0.317 0.000 1.314 31 Y HN 0.486 nan 8.280 nan 0.000 0.453 32 P HA 0.136 nan 4.420 nan 0.000 0.262 32 P C -0.187 176.948 177.300 -0.274 0.000 1.199 32 P CA 0.354 63.387 63.100 -0.111 0.000 0.763 32 P CB 0.970 32.463 31.700 -0.344 0.000 0.790 33 Q N 1.789 121.495 119.800 -0.157 0.000 2.170 33 Q HA -0.216 4.125 4.340 0.001 0.000 0.203 33 Q C 1.773 177.757 176.000 -0.026 0.000 0.976 33 Q CA 1.333 57.065 55.803 -0.118 0.000 0.858 33 Q CB -0.399 28.308 28.738 -0.051 0.000 0.907 33 Q HN 0.655 nan 8.270 nan 0.000 0.433 34 H N -1.874 117.129 119.070 -0.112 0.000 2.561 34 H HA -0.085 4.471 4.556 0.001 0.000 0.278 34 H C 0.353 175.683 175.328 0.003 0.000 1.014 34 H CA 0.840 56.815 56.048 -0.122 0.000 1.211 34 H CB -0.090 29.512 29.762 -0.266 0.000 1.365 34 H HN 0.341 nan 8.280 nan 0.000 0.594 35 Y N -0.490 119.845 120.300 0.059 0.000 2.481 35 Y HA 0.140 4.691 4.550 0.001 0.000 0.247 35 Y C 0.305 176.484 175.900 0.465 0.000 1.151 35 Y CA -1.832 56.453 58.100 0.309 0.000 1.238 35 Y CB -0.588 38.091 38.460 0.365 0.000 1.179 35 Y HN 0.048 nan 8.280 nan 0.000 0.524 36 Y N 1.527 122.035 120.300 0.348 0.000 2.805 36 Y HA 0.296 4.847 4.550 0.001 0.000 0.331 36 Y C 1.464 177.564 175.900 0.335 0.000 1.241 36 Y CA 1.278 59.570 58.100 0.321 0.000 1.546 36 Y CB 0.253 38.761 38.460 0.080 0.000 1.248 36 Y HN 0.459 nan 8.280 nan 0.000 0.559 37 G N 4.043 112.747 108.800 -0.160 0.000 2.217 37 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 37 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 37 G C 0.745 175.777 174.900 0.221 0.000 0.990 37 G CA 0.407 45.476 45.100 -0.051 0.000 0.627 37 G HN 0.615 nan 8.290 nan 0.000 0.522 38 D N 0.080 120.686 120.400 0.344 0.000 2.366 38 D HA 0.227 4.868 4.640 0.001 0.000 0.205 38 D C 1.294 177.675 176.300 0.135 0.000 1.022 38 D CA 0.431 54.663 54.000 0.386 0.000 0.868 38 D CB 0.448 41.651 40.800 0.671 0.000 0.953 38 D HN 0.466 nan 8.370 nan 0.000 0.514 39 L N 0.843 122.091 121.223 0.042 0.000 2.325 39 L HA 0.314 4.654 4.340 0.001 0.000 0.278 39 L C 1.486 178.272 176.870 -0.141 0.000 1.023 39 L CA -0.496 54.254 54.840 -0.150 0.000 0.811 39 L CB 2.609 44.524 42.059 -0.241 0.000 1.249 39 L HN -0.243 nan 8.230 nan 0.000 0.431 40 E N 2.024 122.113 120.200 -0.185 0.000 2.042 40 E HA -0.037 4.314 4.350 0.001 0.000 0.189 40 E C -0.851 175.762 176.600 0.022 0.000 0.974 40 E CA 0.875 57.233 56.400 -0.071 0.000 0.806 40 E CB 0.488 30.167 29.700 -0.036 0.000 0.769 40 E HN 0.580 nan 8.360 nan 0.000 0.451 41 Y N -3.754 116.448 120.300 -0.163 0.000 2.713 41 Y HA 0.436 4.987 4.550 0.001 0.000 0.335 41 Y C -1.216 174.579 175.900 -0.174 0.000 1.222 41 Y CA -1.448 56.553 58.100 -0.165 0.000 1.061 41 Y CB 0.873 39.233 38.460 -0.167 0.000 1.314 41 Y HN -0.348 nan 8.280 nan 0.000 0.453 42 V N 3.279 123.209 119.914 0.027 0.000 2.432 42 V HA 0.100 4.220 4.120 0.001 0.000 0.271 42 V C 0.704 176.897 176.094 0.165 0.000 1.046 42 V CA -0.144 62.122 62.300 -0.055 0.000 0.945 42 V CB 0.795 32.497 31.823 -0.202 0.000 0.992 42 V HN 0.891 nan 8.190 nan 0.000 0.471 43 L N 6.400 127.655 121.223 0.054 0.000 2.068 43 L HA 0.321 4.661 4.340 0.001 0.000 0.204 43 L C 0.583 177.607 176.870 0.258 0.000 1.076 43 L CA 1.872 56.860 54.840 0.247 0.000 0.753 43 L CB 0.275 42.370 42.059 0.061 0.000 0.910 43 L HN 0.541 nan 8.230 nan 0.000 0.439 44 I N 0.087 120.653 120.570 -0.008 0.000 2.529 44 I HA 0.312 4.482 4.170 0.001 0.000 0.284 44 I C -2.450 173.557 176.117 -0.184 0.000 1.088 44 I CA -1.889 59.313 61.300 -0.163 0.000 1.062 44 I CB 1.648 39.313 38.000 -0.558 0.000 1.218 44 I HN -0.088 nan 8.210 nan 0.000 0.442 45 P HA -0.006 nan 4.420 nan 0.000 0.269 45 P C 0.796 178.091 177.300 -0.008 0.000 1.209 45 P CA 0.035 63.008 63.100 -0.211 0.000 0.776 45 P CB 0.492 31.867 31.700 -0.541 0.000 0.876 46 H N 2.752 121.939 119.070 0.196 0.000 2.325 46 H HA -0.205 4.351 4.556 0.001 0.000 0.293 46 H C 1.858 177.179 175.328 -0.012 0.000 1.106 46 H CA 2.629 58.685 56.048 0.013 0.000 1.247 46 H CB -0.616 29.143 29.762 -0.006 0.000 1.359 46 H HN 0.564 nan 8.280 nan 0.000 0.488 47 G N 1.019 109.816 108.800 -0.006 0.000 2.422 47 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 47 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 47 G C 1.983 176.829 174.900 -0.089 0.000 1.146 47 G CA 0.628 45.699 45.100 -0.048 0.000 0.769 47 G HN 0.519 nan 8.290 nan 0.000 0.547 48 I N 0.345 120.869 120.570 -0.077 0.000 2.394 48 I HA -0.064 4.106 4.170 0.001 0.000 0.251 48 I C 2.522 178.673 176.117 0.055 0.000 1.136 48 I CA 0.614 61.913 61.300 -0.002 0.000 1.425 48 I CB -0.002 38.024 38.000 0.043 0.000 1.079 48 I HN 0.166 nan 8.210 nan 0.000 0.425 49 I N -0.240 120.258 120.570 -0.120 0.000 2.163 49 I HA -0.292 3.879 4.170 0.001 0.000 0.243 49 I C 2.444 178.473 176.117 -0.146 0.000 1.085 49 I CA 1.227 62.430 61.300 -0.162 0.000 1.347 49 I CB -0.492 37.127 38.000 -0.634 0.000 1.044 49 I HN 0.032 nan 8.210 nan 0.000 0.408 50 V N 0.792 120.567 119.914 -0.232 0.000 2.343 50 V HA -0.302 3.818 4.120 0.001 0.000 0.247 50 V C 2.116 178.145 176.094 -0.108 0.000 1.051 50 V CA 2.039 64.259 62.300 -0.133 0.000 1.036 50 V CB -0.705 31.057 31.823 -0.102 0.000 0.654 50 V HN 0.405 nan 8.190 nan 0.000 0.451 51 D N -0.241 120.119 120.400 -0.066 0.000 2.123 51 D HA -0.192 4.449 4.640 0.001 0.000 0.196 51 D C 2.331 178.573 176.300 -0.097 0.000 0.992 51 D CA 1.410 55.379 54.000 -0.052 0.000 0.833 51 D CB -0.254 40.533 40.800 -0.021 0.000 0.954 51 D HN 0.248 nan 8.370 nan 0.000 0.455 52 R N 0.905 121.350 120.500 -0.092 0.000 2.075 52 R HA 0.028 4.369 4.340 0.001 0.000 0.232 52 R C 2.273 178.476 176.300 -0.162 0.000 1.126 52 R CA 0.783 56.777 56.100 -0.175 0.000 0.963 52 R CB -0.803 29.305 30.300 -0.321 0.000 0.858 52 R HN 0.178 nan 8.270 nan 0.000 0.435 53 I N 0.562 121.051 120.570 -0.135 0.000 2.264 53 I HA -0.263 3.907 4.170 0.001 0.000 0.248 53 I C 2.331 178.243 176.117 -0.342 0.000 1.111 53 I CA 1.641 62.847 61.300 -0.157 0.000 1.382 53 I CB -0.378 37.549 38.000 -0.121 0.000 1.060 53 I HN 0.399 nan 8.210 nan 0.000 0.418 54 E N 0.754 120.697 120.200 -0.428 0.000 2.070 54 E HA -0.316 4.035 4.350 0.001 0.000 0.197 54 E C 2.266 178.781 176.600 -0.142 0.000 1.004 54 E CA 1.473 57.700 56.400 -0.288 0.000 0.805 54 E CB 0.036 29.674 29.700 -0.103 0.000 0.744 54 E HN 0.179 nan 8.360 nan 0.000 0.451 55 R N 0.559 120.978 120.500 -0.135 0.000 2.073 55 R HA -0.051 4.289 4.340 0.001 0.000 0.229 55 R C 2.272 178.504 176.300 -0.114 0.000 1.120 55 R CA 1.100 57.131 56.100 -0.115 0.000 0.967 55 R CB -0.557 29.666 30.300 -0.128 0.000 0.862 55 R HN 0.202 nan 8.270 nan 0.000 0.436 56 L N -0.041 121.113 121.223 -0.116 0.000 2.042 56 L HA -0.153 4.188 4.340 0.001 0.000 0.210 56 L C 2.492 179.250 176.870 -0.187 0.000 1.076 56 L CA 1.521 56.296 54.840 -0.109 0.000 0.749 56 L CB -0.743 41.301 42.059 -0.026 0.000 0.893 56 L HN 0.325 nan 8.230 nan 0.000 0.432 57 A N -0.005 122.721 122.820 -0.156 0.000 1.902 57 A HA -0.266 4.054 4.320 0.001 0.000 0.217 57 A C 2.413 179.916 177.584 -0.137 0.000 1.181 57 A CA 2.039 53.990 52.037 -0.144 0.000 0.623 57 A CB -0.469 18.502 19.000 -0.050 0.000 0.818 57 A HN 0.331 nan 8.150 nan 0.000 0.443 58 K N -0.637 119.701 120.400 -0.103 0.000 2.057 58 K HA -0.199 4.121 4.320 0.001 0.000 0.207 58 K C 1.372 177.911 176.600 -0.102 0.000 1.049 58 K CA 1.689 57.924 56.287 -0.087 0.000 0.931 58 K CB -0.190 32.270 32.500 -0.066 0.000 0.714 58 K HN 0.391 nan 8.250 nan 0.000 0.440 59 D N 0.725 121.058 120.400 -0.111 0.000 2.097 59 D HA -0.146 4.495 4.640 0.001 0.000 0.195 59 D C 1.902 178.128 176.300 -0.123 0.000 0.989 59 D CA 1.117 55.073 54.000 -0.072 0.000 0.827 59 D CB -0.153 40.642 40.800 -0.009 0.000 0.966 59 D HN 0.264 nan 8.370 nan 0.000 0.456 60 I N 0.221 120.587 120.570 -0.341 0.000 2.226 60 I HA -0.278 3.893 4.170 0.001 0.000 0.245 60 I C 2.315 178.311 176.117 -0.202 0.000 1.100 60 I CA 0.803 61.841 61.300 -0.436 0.000 1.374 60 I CB -0.151 37.494 38.000 -0.593 0.000 1.057 60 I HN -0.018 nan 8.210 nan 0.000 0.413 61 M N 0.962 120.456 119.600 -0.176 0.000 2.159 61 M HA -0.215 4.265 4.480 0.001 0.000 0.263 61 M C 2.148 178.364 176.300 -0.139 0.000 1.063 61 M CA 1.802 57.005 55.300 -0.161 0.000 1.110 61 M CB -0.389 32.120 32.600 -0.152 0.000 1.374 61 M HN -0.022 nan 8.290 nan 0.000 0.411 62 K N -0.356 119.988 120.400 -0.093 0.000 2.057 62 K HA -0.190 4.130 4.320 0.001 0.000 0.207 62 K C 1.246 177.830 176.600 -0.027 0.000 1.049 62 K CA 1.948 58.204 56.287 -0.052 0.000 0.931 62 K CB -0.140 32.344 32.500 -0.026 0.000 0.714 62 K HN 0.360 nan 8.250 nan 0.000 0.440 63 D N 0.235 120.634 120.400 -0.002 0.000 2.162 63 D HA -0.070 4.571 4.640 0.001 0.000 0.203 63 D C 1.621 177.929 176.300 0.013 0.000 0.967 63 D CA 1.329 55.352 54.000 0.039 0.000 0.840 63 D CB 0.184 41.066 40.800 0.136 0.000 0.972 63 D HN 0.533 nan 8.370 nan 0.000 0.482 64 I N -3.014 117.539 120.570 -0.029 0.000 4.102 64 I HA 0.408 4.579 4.170 0.001 0.000 0.325 64 I C 0.812 176.858 176.117 -0.119 0.000 1.471 64 I CA -0.512 60.762 61.300 -0.044 0.000 1.133 64 I CB 0.424 38.417 38.000 -0.013 0.000 1.184 64 I HN -0.294 nan 8.210 nan 0.000 0.451 65 G N 0.855 109.540 108.800 -0.190 0.000 2.562 65 G HA2 0.076 4.036 3.960 0.001 0.000 0.233 65 G HA3 0.076 4.036 3.960 0.001 0.000 0.233 65 G C -0.164 174.503 174.900 -0.389 0.000 1.266 65 G CA 0.340 45.199 45.100 -0.402 0.000 0.852 65 G HN 0.524 nan 8.290 nan 0.000 0.581 66 Y N -1.105 118.838 120.300 -0.595 0.000 4.177 66 Y HA -0.179 4.371 4.550 0.001 0.000 0.227 66 Y C 1.089 176.750 175.900 -0.398 0.000 1.154 66 Y CA 0.942 58.592 58.100 -0.751 0.000 1.887 66 Y CB -1.924 36.294 38.460 -0.404 0.000 1.594 66 Y HN 0.723 nan 8.280 nan 0.000 0.668 67 S N -1.002 114.577 115.700 -0.201 0.000 2.685 67 S HA 0.699 5.169 4.470 0.001 0.000 0.282 67 S C -1.093 173.512 174.600 0.008 0.000 1.159 67 S CA -0.862 57.315 58.200 -0.038 0.000 0.833 67 S CB 1.523 64.710 63.200 -0.022 0.000 1.151 67 S HN 0.098 nan 8.310 nan 0.000 0.485 68 D N 1.749 122.175 120.400 0.044 0.000 2.193 68 D HA 0.566 5.206 4.640 0.001 0.000 0.244 68 D C -0.303 176.012 176.300 0.025 0.000 1.064 68 D CA -0.101 53.933 54.000 0.056 0.000 0.845 68 D CB 1.075 41.912 40.800 0.062 0.000 1.148 68 D HN 0.593 nan 8.370 nan 0.000 0.464 69 I N -1.619 118.960 120.570 0.016 0.000 2.689 69 I HA 0.627 4.797 4.170 0.001 0.000 0.299 69 I C -1.023 175.087 176.117 -0.011 0.000 1.059 69 I CA -1.265 60.034 61.300 -0.001 0.000 1.055 69 I CB 2.071 40.061 38.000 -0.016 0.000 1.243 69 I HN 0.102 nan 8.210 nan 0.000 0.425 70 M N 6.458 126.047 119.600 -0.018 0.000 2.101 70 M HA 0.501 4.981 4.480 0.001 0.000 0.340 70 M C -1.570 174.696 176.300 -0.058 0.000 1.057 70 M CA -0.529 54.749 55.300 -0.037 0.000 0.984 70 M CB 1.201 33.783 32.600 -0.031 0.000 1.560 70 M HN 0.494 nan 8.290 nan 0.000 0.435 71 V N 6.535 126.392 119.914 -0.094 0.000 2.461 71 V HA 0.363 4.483 4.120 0.001 0.000 0.275 71 V C -0.634 175.356 176.094 -0.173 0.000 1.047 71 V CA -0.661 61.565 62.300 -0.124 0.000 0.955 71 V CB 1.090 32.823 31.823 -0.150 0.000 0.988 71 V HN 0.759 nan 8.190 nan 0.000 0.471 72 L N 6.910 128.054 121.223 -0.132 0.000 2.301 72 L HA 0.487 4.827 4.340 0.001 0.000 0.278 72 L C -0.193 176.606 176.870 -0.118 0.000 1.022 72 L CA -0.009 54.751 54.840 -0.133 0.000 0.854 72 L CB 0.829 42.853 42.059 -0.059 0.000 1.226 72 L HN 0.816 nan 8.230 nan 0.000 0.429 73 C N 5.583 124.760 119.300 -0.205 0.000 2.482 73 C HA 0.485 4.945 4.460 0.001 0.000 0.378 73 C C 0.452 175.475 174.990 0.055 0.000 1.284 73 C CA -0.660 58.308 59.018 -0.083 0.000 1.826 73 C CB -0.120 27.540 27.740 -0.134 0.000 2.473 73 C HN 0.578 nan 8.230 nan 0.000 0.562 74 V N 9.441 129.410 119.914 0.092 0.000 2.338 74 V HA 0.173 4.293 4.120 0.001 0.000 0.255 74 V C 0.620 176.806 176.094 0.154 0.000 1.082 74 V CA 0.098 62.466 62.300 0.113 0.000 0.951 74 V CB -0.299 31.581 31.823 0.094 0.000 1.102 74 V HN 0.759 nan 8.190 nan 0.000 0.489 75 L N 4.342 125.669 121.223 0.174 0.000 2.464 75 L HA 0.265 4.605 4.340 0.001 0.000 0.264 75 L C 1.497 178.447 176.870 0.133 0.000 1.199 75 L CA -0.082 54.864 54.840 0.178 0.000 0.818 75 L CB 0.499 42.653 42.059 0.158 0.000 1.102 75 L HN 0.547 nan 8.230 nan 0.000 0.473 76 K N 1.250 121.727 120.400 0.129 0.000 2.262 76 K HA 0.024 4.345 4.320 0.001 0.000 0.200 76 K C 1.845 178.583 176.600 0.230 0.000 1.049 76 K CA 0.808 57.193 56.287 0.163 0.000 0.979 76 K CB -0.011 32.559 32.500 0.116 0.000 0.773 76 K HN 0.905 nan 8.250 nan 0.000 0.474 77 G N 1.112 110.015 108.800 0.171 0.000 2.448 77 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 77 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 77 G C 1.388 176.374 174.900 0.145 0.000 1.127 77 G CA 0.812 46.000 45.100 0.146 0.000 0.766 77 G HN 0.396 nan 8.290 nan 0.000 0.552 78 G N 0.036 108.947 108.800 0.184 0.000 2.744 78 G HA2 -0.046 3.914 3.960 0.001 0.000 0.211 78 G HA3 -0.046 3.914 3.960 0.001 0.000 0.211 78 G C 1.419 176.426 174.900 0.179 0.000 1.143 78 G CA 0.837 46.064 45.100 0.212 0.000 0.788 78 G HN 0.627 nan 8.290 nan 0.000 0.534 79 Y N 0.602 120.974 120.300 0.120 0.000 2.224 79 Y HA 0.051 4.602 4.550 0.001 0.000 0.289 79 Y C 2.477 178.409 175.900 0.053 0.000 1.146 79 Y CA 1.626 59.790 58.100 0.106 0.000 1.182 79 Y CB -0.052 38.462 38.460 0.090 0.000 0.983 79 Y HN -0.026 nan 8.280 nan 0.000 0.524 80 K N 0.688 120.526 120.400 -0.936 0.000 2.031 80 K HA -0.059 4.261 4.320 0.001 0.000 0.205 80 K C 0.963 177.372 176.600 -0.319 0.000 1.049 80 K CA 0.430 56.153 56.287 -0.941 0.000 0.939 80 K CB -0.903 30.777 32.500 -1.367 0.000 0.717 80 K HN 0.290 nan 8.250 nan 0.000 0.438 84 D N 0.345 120.803 120.400 0.097 0.000 2.123 84 D HA -0.047 4.593 4.640 0.001 0.000 0.200 84 D C 1.859 178.300 176.300 0.235 0.000 0.976 84 D CA 1.544 55.670 54.000 0.210 0.000 0.831 84 D CB -0.162 40.828 40.800 0.316 0.000 0.974 84 D HN 0.355 nan 8.370 nan 0.000 0.469 85 L N 0.708 121.954 121.223 0.038 0.000 2.012 85 L HA -0.151 4.190 4.340 0.001 0.000 0.210 85 L C 2.223 179.081 176.870 -0.019 0.000 1.073 85 L CA 1.305 56.104 54.840 -0.068 0.000 0.748 85 L CB -0.430 41.396 42.059 -0.387 0.000 0.891 85 L HN -0.129 nan 8.230 nan 0.000 0.431 86 V N -0.218 119.668 119.914 -0.046 0.000 2.332 86 V HA -0.260 3.861 4.120 0.001 0.000 0.248 86 V C 2.661 178.760 176.094 0.008 0.000 1.055 86 V CA 1.813 64.095 62.300 -0.029 0.000 1.038 86 V CB -0.702 31.100 31.823 -0.035 0.000 0.651 86 V HN 0.470 nan 8.190 nan 0.000 0.450 87 E N -0.413 119.806 120.200 0.032 0.000 2.110 87 E HA -0.207 4.144 4.350 0.001 0.000 0.193 87 E C 2.115 178.672 176.600 -0.071 0.000 0.988 87 E CA 1.512 57.899 56.400 -0.022 0.000 0.804 87 E CB -0.364 29.310 29.700 -0.043 0.000 0.745 87 E HN 0.757 nan 8.360 nan 0.000 0.458 88 H N 0.302 119.363 119.070 -0.014 0.000 2.357 88 H HA 0.032 4.589 4.556 0.001 0.000 0.301 88 H C 2.233 177.538 175.328 -0.039 0.000 1.082 88 H CA 1.032 57.067 56.048 -0.021 0.000 1.342 88 H CB -0.187 29.563 29.762 -0.021 0.000 1.389 88 H HN 0.028 nan 8.280 nan 0.000 0.511 89 L N 0.345 121.601 121.223 0.055 0.000 2.042 89 L HA -0.215 4.125 4.340 0.001 0.000 0.210 89 L C 2.182 179.049 176.870 -0.005 0.000 1.076 89 L CA 1.453 56.290 54.840 -0.006 0.000 0.749 89 L CB -0.307 41.728 42.059 -0.041 0.000 0.893 89 L HN 0.225 nan 8.230 nan 0.000 0.432 90 K N -0.179 120.218 120.400 -0.006 0.000 2.057 90 K HA -0.209 4.112 4.320 0.001 0.000 0.207 90 K C 1.930 178.523 176.600 -0.012 0.000 1.049 90 K CA 1.628 57.911 56.287 -0.007 0.000 0.931 90 K CB -0.255 32.237 32.500 -0.013 0.000 0.714 90 K HN 0.204 nan 8.250 nan 0.000 0.440 91 N N 1.506 120.188 118.700 -0.029 0.000 2.043 91 N HA -0.175 4.565 4.740 0.001 0.000 0.193 91 N C 1.561 177.064 175.510 -0.011 0.000 1.037 91 N CA 1.594 54.623 53.050 -0.035 0.000 0.851 91 N CB -0.215 38.230 38.487 -0.071 0.000 1.027 91 N HN 0.106 nan 8.380 nan 0.000 0.422 92 I N -0.106 120.461 120.570 -0.004 0.000 2.208 92 I HA -0.242 3.929 4.170 0.001 0.000 0.245 92 I C 2.041 178.163 176.117 0.008 0.000 1.097 92 I CA 1.090 62.388 61.300 -0.005 0.000 1.363 92 I CB -0.365 37.622 38.000 -0.021 0.000 1.051 92 I HN 0.129 nan 8.210 nan 0.000 0.413 93 S N 0.397 116.110 115.700 0.022 0.000 2.447 93 S HA -0.133 4.337 4.470 0.001 0.000 0.233 93 S C 1.842 176.472 174.600 0.050 0.000 1.006 93 S CA 1.147 59.389 58.200 0.070 0.000 0.957 93 S CB -0.267 62.988 63.200 0.092 0.000 0.773 93 S HN 0.543 nan 8.310 nan 0.000 0.507 94 R N 0.191 120.703 120.500 0.019 0.000 2.307 94 R HA 0.308 4.648 4.340 0.001 0.000 0.200 94 R C 0.577 176.883 176.300 0.010 0.000 0.893 94 R CA 0.235 56.338 56.100 0.006 0.000 1.042 94 R CB -0.056 30.240 30.300 -0.007 0.000 1.059 94 R HN 0.122 nan 8.270 nan 0.000 0.530 95 N N 0.947 119.655 118.700 0.012 0.000 2.187 95 N HA 0.058 4.799 4.740 0.001 0.000 0.212 95 N C -0.461 175.060 175.510 0.018 0.000 1.152 95 N CA 0.389 53.446 53.050 0.011 0.000 0.872 95 N CB 1.464 39.953 38.487 0.004 0.000 1.025 95 N HN 0.334 nan 8.380 nan 0.000 0.514 96 S N -1.080 114.637 115.700 0.028 0.000 2.720 96 S HA 0.373 4.843 4.470 0.001 0.000 0.287 96 S C -0.391 174.248 174.600 0.066 0.000 1.168 96 S CA -0.611 57.609 58.200 0.033 0.000 0.832 96 S CB 1.880 65.087 63.200 0.012 0.000 1.166 96 S HN -0.200 nan 8.310 nan 0.000 0.493 97 D N 0.574 121.023 120.400 0.082 0.000 2.328 97 D HA 0.222 4.863 4.640 0.001 0.000 0.226 97 D C 0.017 176.443 176.300 0.210 0.000 1.066 97 D CA 0.319 54.413 54.000 0.156 0.000 0.861 97 D CB 0.118 41.008 40.800 0.150 0.000 0.912 97 D HN 0.348 nan 8.370 nan 0.000 0.521 98 R N 0.364 120.867 120.500 0.005 0.000 2.589 98 R HA 0.527 4.867 4.340 0.001 0.000 0.293 98 R C -0.421 175.762 176.300 -0.195 0.000 0.963 98 R CA -0.757 55.105 56.100 -0.397 0.000 0.905 98 R CB 1.624 31.638 30.300 -0.477 0.000 1.144 98 R HN -0.108 nan 8.270 nan 0.000 0.459 99 F N -0.780 118.932 119.950 -0.397 0.000 2.629 99 F HA 0.735 5.262 4.527 0.001 0.000 0.316 99 F C -0.930 174.755 175.800 -0.191 0.000 1.081 99 F CA -1.402 56.482 58.000 -0.193 0.000 0.954 99 F CB 1.127 40.085 39.000 -0.070 0.000 1.337 99 F HN 0.206 nan 8.300 nan 0.000 0.474 100 V N -0.474 119.467 119.914 0.045 0.000 2.604 100 V HA 0.687 4.808 4.120 0.001 0.000 0.305 100 V C -0.443 175.810 176.094 0.264 0.000 1.043 100 V CA -0.742 61.575 62.300 0.028 0.000 0.888 100 V CB 0.861 32.650 31.823 -0.057 0.000 0.995 100 V HN 1.053 nan 8.190 nan 0.000 0.429 101 S N 5.844 121.725 115.700 0.302 0.000 2.439 101 S HA 0.659 5.129 4.470 0.001 0.000 0.282 101 S C -0.307 174.348 174.600 0.091 0.000 1.170 101 S CA -0.543 57.780 58.200 0.204 0.000 1.054 101 S CB -0.132 63.198 63.200 0.216 0.000 0.956 101 S HN 0.731 nan 8.310 nan 0.000 0.490 102 M N 4.804 124.434 119.600 0.051 0.000 2.364 102 M HA 0.461 4.942 4.480 0.001 0.000 0.334 102 M C -0.265 176.036 176.300 0.001 0.000 1.107 102 M CA -0.549 54.758 55.300 0.012 0.000 0.988 102 M CB 2.001 34.597 32.600 -0.007 0.000 1.673 102 M HN 0.486 nan 8.290 nan 0.000 0.441 103 K N 1.478 121.870 120.400 -0.014 0.000 2.221 103 K HA 0.804 5.125 4.320 0.001 0.000 0.243 103 K C -1.035 175.527 176.600 -0.063 0.000 0.968 103 K CA -0.918 55.355 56.287 -0.024 0.000 0.846 103 K CB 2.546 35.037 32.500 -0.016 0.000 1.141 103 K HN 0.564 nan 8.250 nan 0.000 0.434 104 V N -1.708 118.158 119.914 -0.080 0.000 2.876 104 V HA 0.652 4.772 4.120 0.001 0.000 0.312 104 V C -1.207 174.750 176.094 -0.228 0.000 1.085 104 V CA -0.621 61.560 62.300 -0.198 0.000 0.945 104 V CB 1.935 33.614 31.823 -0.240 0.000 1.017 104 V HN 0.783 nan 8.190 nan 0.000 0.428 105 D N 1.485 121.648 120.400 -0.395 0.000 2.579 105 D HA 0.720 5.360 4.640 0.001 0.000 0.257 105 D C -1.751 174.218 176.300 -0.552 0.000 1.176 105 D CA -0.334 53.497 54.000 -0.281 0.000 0.914 105 D CB 2.340 43.081 40.800 -0.098 0.000 1.431 105 D HN 0.521 nan 8.370 nan 0.000 0.454 106 F N 0.676 120.627 119.950 0.002 0.000 2.569 106 F HA 0.543 5.071 4.527 0.001 0.000 0.312 106 F C -0.162 175.644 175.800 0.010 0.000 1.109 106 F CA -0.867 57.141 58.000 0.012 0.000 0.919 106 F CB 1.563 40.569 39.000 0.009 0.000 1.211 106 F HN 0.212 nan 8.300 nan 0.000 0.446 107 I N -0.193 120.485 120.570 0.180 0.000 2.865 107 I HA 0.768 4.938 4.170 0.001 0.000 0.302 107 I C -1.239 174.945 176.117 0.112 0.000 1.140 107 I CA -1.120 60.250 61.300 0.116 0.000 1.021 107 I CB 2.661 40.702 38.000 0.069 0.000 1.233 107 I HN 0.625 nan 8.210 nan 0.000 0.427 108 R N 3.922 124.474 120.500 0.086 0.000 2.670 108 R HA 0.771 5.112 4.340 0.001 0.000 0.289 108 R C -1.739 174.603 176.300 0.069 0.000 0.965 108 R CA -0.653 55.494 56.100 0.077 0.000 0.899 108 R CB 1.911 32.248 30.300 0.063 0.000 1.173 108 R HN 0.755 nan 8.270 nan 0.000 0.456 109 L N 3.567 124.832 121.223 0.069 0.000 2.317 109 L HA 0.542 4.882 4.340 0.001 0.000 0.281 109 L C -0.369 176.548 176.870 0.078 0.000 1.024 109 L CA -0.767 54.114 54.840 0.069 0.000 0.810 109 L CB 1.874 43.967 42.059 0.056 0.000 1.240 109 L HN 0.506 nan 8.230 nan 0.000 0.427 110 K N 2.009 122.468 120.400 0.098 0.000 2.535 110 K HA 0.414 4.735 4.320 0.001 0.000 0.253 110 K C -1.054 175.655 176.600 0.182 0.000 0.953 110 K CA -0.348 56.012 56.287 0.122 0.000 0.863 110 K CB 2.150 34.715 32.500 0.109 0.000 1.111 110 K HN 0.505 nan 8.250 nan 0.000 0.431 111 S N 2.593 118.379 115.700 0.142 0.000 2.525 111 S HA 0.488 4.958 4.470 0.001 0.000 0.278 111 S C -0.901 173.812 174.600 0.190 0.000 1.234 111 S CA -0.586 57.676 58.200 0.104 0.000 1.058 111 S CB 0.264 63.489 63.200 0.042 0.000 0.983 111 S HN 0.522 nan 8.310 nan 0.000 0.495 112 Y N 0.281 120.592 120.300 0.018 0.000 2.689 112 Y HA 0.726 5.277 4.550 0.001 0.000 0.333 112 Y C -0.930 174.978 175.900 0.015 0.000 1.190 112 Y CA -1.547 56.563 58.100 0.017 0.000 1.063 112 Y CB 0.873 39.342 38.460 0.015 0.000 1.294 112 Y HN 0.286 nan 8.280 nan 0.000 0.466 113 R N 2.241 122.824 120.500 0.139 0.000 2.514 113 R HA 0.326 4.666 4.340 0.001 0.000 0.301 113 R C -0.674 175.719 176.300 0.155 0.000 0.962 113 R CA -0.833 55.289 56.100 0.037 0.000 0.882 113 R CB 1.636 31.964 30.300 0.047 0.000 1.143 113 R HN 1.013 nan 8.270 nan 0.000 0.452 114 N N 0.508 119.248 118.700 0.067 0.000 2.374 114 N HA -0.054 4.686 4.740 0.001 0.000 0.284 114 N C 0.388 175.947 175.510 0.081 0.000 1.280 114 N CA -0.262 52.864 53.050 0.127 0.000 0.963 114 N CB 0.197 38.737 38.487 0.089 0.000 1.141 114 N HN 0.463 nan 8.380 nan 0.000 0.565 115 D N -2.110 118.331 120.400 0.068 0.000 2.350 115 D HA -0.143 4.498 4.640 0.001 0.000 0.216 115 D C 0.471 176.790 176.300 0.032 0.000 0.968 115 D CA 1.209 55.237 54.000 0.047 0.000 0.894 115 D CB -0.364 40.460 40.800 0.039 0.000 0.909 115 D HN 0.678 nan 8.370 nan 0.000 0.520 116 Q N -0.405 119.410 119.800 0.026 0.000 2.175 116 Q HA 0.284 4.625 4.340 0.001 0.000 0.225 116 Q C -0.331 175.675 176.000 0.010 0.000 0.837 116 Q CA -0.137 55.676 55.803 0.015 0.000 1.032 116 Q CB 0.599 29.344 28.738 0.011 0.000 1.137 116 Q HN 0.064 nan 8.270 nan 0.000 0.483 117 S N 0.215 115.924 115.700 0.014 0.000 3.490 117 S HA -0.195 4.275 4.470 0.001 0.000 0.301 117 S C 0.035 174.629 174.600 -0.010 0.000 1.233 117 S CA 0.644 58.849 58.200 0.008 0.000 0.914 117 S CB -1.257 61.949 63.200 0.009 0.000 1.047 117 S HN 0.598 nan 8.310 nan 0.000 0.602 118 M N 2.128 121.715 119.600 -0.022 0.000 2.185 118 M HA 0.433 4.913 4.480 0.001 0.000 0.357 118 M C 0.825 177.066 176.300 -0.097 0.000 1.260 118 M CA 0.063 55.335 55.300 -0.048 0.000 1.124 118 M CB 0.576 33.150 32.600 -0.045 0.000 1.600 118 M HN 0.335 nan 8.290 nan 0.000 0.467 119 G N 4.468 113.206 108.800 -0.103 0.000 2.340 119 G HA2 0.186 4.147 3.960 0.001 0.000 0.245 119 G HA3 0.186 4.147 3.960 0.001 0.000 0.245 119 G C -0.586 174.167 174.900 -0.246 0.000 1.294 119 G CA -0.308 44.697 45.100 -0.158 0.000 0.896 119 G HN 0.739 nan 8.290 nan 0.000 0.522 120 E N 1.031 120.950 120.200 -0.468 0.000 2.359 120 E HA 0.505 4.855 4.350 0.001 0.000 0.266 120 E C -0.572 175.755 176.600 -0.455 0.000 0.920 120 E CA -0.870 55.197 56.400 -0.555 0.000 0.788 120 E CB 2.557 31.686 29.700 -0.953 0.000 1.279 120 E HN 0.543 nan 8.360 nan 0.000 0.438 121 M N 1.771 121.253 119.600 -0.197 0.000 2.213 121 M HA 0.236 4.716 4.480 0.001 0.000 0.286 121 M C -1.379 174.980 176.300 0.097 0.000 1.008 121 M CA -0.453 54.835 55.300 -0.020 0.000 0.937 121 M CB 2.031 34.623 32.600 -0.014 0.000 1.600 121 M HN 0.346 nan 8.290 nan 0.000 0.450 122 Q N 4.752 124.674 119.800 0.203 0.000 2.256 122 Q HA 0.509 4.850 4.340 0.001 0.000 0.254 122 Q C -1.499 174.568 176.000 0.112 0.000 0.916 122 Q CA -0.459 55.452 55.803 0.181 0.000 0.932 122 Q CB 1.252 30.112 28.738 0.203 0.000 1.207 122 Q HN 0.816 nan 8.270 nan 0.000 0.426 123 I N 5.747 126.373 120.570 0.093 0.000 2.312 123 I HA 0.293 4.464 4.170 0.001 0.000 0.290 123 I C -0.346 175.809 176.117 0.062 0.000 1.008 123 I CA -0.527 60.817 61.300 0.073 0.000 1.226 123 I CB 1.021 39.063 38.000 0.070 0.000 1.371 123 I HN 0.565 nan 8.210 nan 0.000 0.468 124 I N 5.675 126.279 120.570 0.057 0.000 2.377 124 I HA 0.594 4.764 4.170 0.001 0.000 0.293 124 I C 0.794 176.938 176.117 0.045 0.000 0.987 124 I CA -0.096 61.231 61.300 0.045 0.000 1.185 124 I CB 1.538 39.562 38.000 0.040 0.000 1.341 124 I HN 0.827 nan 8.210 nan 0.000 0.455 125 G N 3.986 112.806 108.800 0.034 0.000 2.642 125 G HA2 0.282 4.243 3.960 0.001 0.000 0.231 125 G HA3 0.282 4.243 3.960 0.001 0.000 0.231 125 G C 0.047 174.973 174.900 0.044 0.000 1.338 125 G CA -0.276 44.847 45.100 0.038 0.000 0.883 125 G HN 1.662 nan 8.290 nan 0.000 0.570 126 G N -1.597 107.242 108.800 0.065 0.000 2.746 126 G HA2 0.343 4.304 3.960 0.001 0.000 0.685 126 G HA3 0.343 4.304 3.960 0.001 0.000 0.685 126 G C -0.344 174.568 174.900 0.020 0.000 1.350 126 G CA 0.589 45.720 45.100 0.053 0.000 0.837 126 G HN 1.447 nan 8.290 nan 0.000 0.564 127 D N 0.051 120.451 120.400 0.001 0.000 2.371 127 D HA 0.364 5.004 4.640 0.001 0.000 0.242 127 D C 0.732 176.994 176.300 -0.062 0.000 1.218 127 D CA -0.027 53.960 54.000 -0.022 0.000 0.945 127 D CB 0.443 41.226 40.800 -0.028 0.000 1.137 127 D HN 0.545 nan 8.370 nan 0.000 0.464 128 D N 0.589 120.950 120.400 -0.065 0.000 2.451 128 D HA -0.078 4.563 4.640 0.001 0.000 0.254 128 D C 0.955 177.139 176.300 -0.194 0.000 1.204 128 D CA 0.176 54.114 54.000 -0.104 0.000 0.896 128 D CB 0.352 41.115 40.800 -0.061 0.000 1.136 128 D HN 0.262 nan 8.370 nan 0.000 0.499 129 L N 3.124 124.127 121.223 -0.367 0.000 2.622 129 L HA -0.106 4.235 4.340 0.001 0.000 0.233 129 L C 2.296 178.749 176.870 -0.694 0.000 1.156 129 L CA 0.473 54.960 54.840 -0.587 0.000 0.866 129 L CB -0.455 41.111 42.059 -0.821 0.000 0.980 129 L HN 0.406 nan 8.230 nan 0.000 0.448 130 S N -1.167 114.273 115.700 -0.433 0.000 2.442 130 S HA -0.171 4.299 4.470 0.001 0.000 0.236 130 S C 2.005 176.576 174.600 -0.047 0.000 1.007 130 S CA 1.332 59.476 58.200 -0.093 0.000 0.965 130 S CB -0.808 62.412 63.200 0.033 0.000 0.773 130 S HN 0.574 nan 8.310 nan 0.000 0.504 131 T N 0.466 114.969 114.554 -0.085 0.000 3.077 131 T HA 0.155 4.506 4.350 0.001 0.000 0.269 131 T C 1.496 176.177 174.700 -0.032 0.000 1.146 131 T CA 0.676 62.750 62.100 -0.044 0.000 1.091 131 T CB -0.711 68.130 68.868 -0.045 0.000 0.892 131 T HN 0.458 nan 8.240 nan 0.000 0.533 132 L N 0.482 121.676 121.223 -0.047 0.000 2.492 132 L HA 0.358 4.698 4.340 0.001 0.000 0.223 132 L C 1.774 178.669 176.870 0.041 0.000 1.132 132 L CA -0.256 54.581 54.840 -0.006 0.000 0.850 132 L CB -0.727 41.325 42.059 -0.013 0.000 0.966 132 L HN 0.291 nan 8.230 nan 0.000 0.454 133 A N 0.645 123.502 122.820 0.060 0.000 2.566 133 A HA 0.297 4.617 4.320 0.001 0.000 0.245 133 A C 1.531 179.145 177.584 0.048 0.000 1.056 133 A CA 0.786 52.867 52.037 0.074 0.000 0.757 133 A CB -0.435 18.611 19.000 0.077 0.000 0.979 133 A HN 0.615 nan 8.150 nan 0.000 0.508 134 G N 1.826 110.654 108.800 0.047 0.000 2.175 134 G HA2 -0.247 3.713 3.960 0.001 0.000 0.265 134 G HA3 -0.247 3.713 3.960 0.001 0.000 0.265 134 G C 0.340 175.259 174.900 0.032 0.000 0.979 134 G CA 0.908 46.030 45.100 0.036 0.000 0.663 134 G HN 0.787 nan 8.290 nan 0.000 0.533 135 K N 0.309 120.729 120.400 0.032 0.000 2.106 135 K HA 0.404 4.724 4.320 0.001 0.000 0.246 135 K C -0.006 176.611 176.600 0.028 0.000 0.987 135 K CA -0.849 55.453 56.287 0.026 0.000 0.904 135 K CB 0.520 33.031 32.500 0.018 0.000 1.071 135 K HN 0.160 nan 8.250 nan 0.000 0.453 136 N N 0.920 119.634 118.700 0.024 0.000 2.422 136 N HA 0.210 4.950 4.740 0.001 0.000 0.266 136 N C -0.778 174.745 175.510 0.022 0.000 1.007 136 N CA -0.377 52.689 53.050 0.026 0.000 0.941 136 N CB 1.405 39.906 38.487 0.022 0.000 1.115 136 N HN 0.114 nan 8.380 nan 0.000 0.492 137 V N 2.739 122.671 119.914 0.030 0.000 2.417 137 V HA 0.331 4.452 4.120 0.001 0.000 0.291 137 V C -0.182 175.935 176.094 0.038 0.000 1.024 137 V CA -0.879 61.436 62.300 0.024 0.000 0.861 137 V CB 1.723 33.564 31.823 0.030 0.000 0.985 137 V HN 0.436 nan 8.190 nan 0.000 0.436 138 L N 6.986 128.221 121.223 0.021 0.000 2.295 138 L HA 0.591 4.931 4.340 0.001 0.000 0.281 138 L C -0.331 176.552 176.870 0.022 0.000 1.018 138 L CA 0.205 55.068 54.840 0.039 0.000 0.841 138 L CB 0.720 42.782 42.059 0.006 0.000 1.218 138 L HN 0.527 nan 8.230 nan 0.000 0.424 139 I N 5.300 125.906 120.570 0.060 0.000 2.496 139 I HA 0.238 4.408 4.170 0.001 0.000 0.285 139 I C -0.430 175.732 176.117 0.076 0.000 1.080 139 I CA -0.319 61.013 61.300 0.054 0.000 1.404 139 I CB 1.149 39.193 38.000 0.073 0.000 1.403 139 I HN 0.276 nan 8.210 nan 0.000 0.539 140 V N 5.820 125.760 119.914 0.042 0.000 2.407 140 V HA 0.399 4.519 4.120 0.001 0.000 0.291 140 V C -0.268 175.927 176.094 0.167 0.000 1.018 140 V CA -0.524 61.814 62.300 0.063 0.000 0.842 140 V CB 1.517 33.262 31.823 -0.129 0.000 0.996 140 V HN 0.701 nan 8.190 nan 0.000 0.426 141 E N 2.833 123.214 120.200 0.302 0.000 2.336 141 E HA 0.432 4.783 4.350 0.001 0.000 0.267 141 E C 0.260 177.040 176.600 0.300 0.000 0.906 141 E CA -0.547 56.003 56.400 0.251 0.000 0.781 141 E CB 1.936 31.738 29.700 0.170 0.000 1.261 141 E HN 0.612 nan 8.360 nan 0.000 0.436 142 D N 2.070 122.581 120.400 0.185 0.000 2.106 142 D HA -0.007 4.633 4.640 0.001 0.000 0.203 142 D C 0.288 176.598 176.300 0.017 0.000 0.977 142 D CA 0.775 54.838 54.000 0.104 0.000 0.844 142 D CB -0.003 40.848 40.800 0.086 0.000 1.002 142 D HN 0.118 nan 8.370 nan 0.000 0.461 143 V N 0.303 120.236 119.914 0.032 0.000 2.891 143 V HA 0.406 4.527 4.120 0.001 0.000 0.304 143 V C -1.589 174.529 176.094 0.039 0.000 1.171 143 V CA -0.929 61.375 62.300 0.007 0.000 0.943 143 V CB 2.296 34.093 31.823 -0.044 0.000 1.037 143 V HN 0.015 nan 8.190 nan 0.000 0.427 144 V N 7.134 127.084 119.914 0.060 0.000 2.383 144 V HA 0.693 4.814 4.120 0.001 0.000 0.275 144 V C 0.978 177.110 176.094 0.065 0.000 1.036 144 V CA 0.892 63.244 62.300 0.087 0.000 0.889 144 V CB 0.853 32.779 31.823 0.173 0.000 0.985 144 V HN 1.086 nan 8.190 nan 0.000 0.459 145 G N 2.992 111.827 108.800 0.059 0.000 2.543 145 G HA2 0.024 3.984 3.960 0.001 0.000 0.221 145 G HA3 0.024 3.984 3.960 0.001 0.000 0.221 145 G C 1.423 176.360 174.900 0.062 0.000 1.902 145 G CA 0.896 46.029 45.100 0.055 0.000 0.838 145 G HN 0.667 nan 8.290 nan 0.000 0.650 146 T N -2.129 112.460 114.554 0.058 0.000 2.995 146 T HA 0.313 4.663 4.350 0.001 0.000 0.269 146 T C 1.967 176.709 174.700 0.069 0.000 1.091 146 T CA 1.306 63.439 62.100 0.056 0.000 1.128 146 T CB -0.056 68.838 68.868 0.044 0.000 0.891 146 T HN 1.805 nan 8.240 nan 0.000 0.492 147 G N 1.459 110.300 108.800 0.068 0.000 2.195 147 G HA2 -0.302 3.658 3.960 0.001 0.000 0.246 147 G HA3 -0.302 3.658 3.960 0.001 0.000 0.246 147 G C 1.121 176.006 174.900 -0.026 0.000 0.984 147 G CA 0.324 45.471 45.100 0.078 0.000 0.633 147 G HN 0.528 nan 8.290 nan 0.000 0.525 148 R N -0.014 120.478 120.500 -0.013 0.000 2.096 148 R HA -0.030 4.310 4.340 0.001 0.000 0.235 148 R C 2.644 178.899 176.300 -0.076 0.000 1.127 148 R CA 1.853 57.933 56.100 -0.034 0.000 0.968 148 R CB -0.586 29.707 30.300 -0.012 0.000 0.861 148 R HN 0.447 nan 8.270 nan 0.000 0.440 149 T N 1.146 115.657 114.554 -0.072 0.000 2.708 149 T HA -0.105 4.246 4.350 0.001 0.000 0.266 149 T C 1.865 176.469 174.700 -0.159 0.000 1.037 149 T CA 1.109 63.162 62.100 -0.079 0.000 1.146 149 T CB -0.025 68.821 68.868 -0.036 0.000 0.865 149 T HN 0.064 nan 8.240 nan 0.000 0.435 150 M N 0.983 120.407 119.600 -0.294 0.000 2.175 150 M HA 0.041 4.521 4.480 0.001 0.000 0.264 150 M C 2.094 178.061 176.300 -0.554 0.000 1.063 150 M CA 1.397 56.372 55.300 -0.542 0.000 1.119 150 M CB -0.841 31.134 32.600 -1.042 0.000 1.377 150 M HN 0.229 nan 8.290 nan 0.000 0.415 151 K N 0.060 120.200 120.400 -0.433 0.000 2.057 151 K HA -0.077 4.243 4.320 0.001 0.000 0.207 151 K C 2.108 178.638 176.600 -0.117 0.000 1.049 151 K CA 1.524 57.688 56.287 -0.205 0.000 0.931 151 K CB -0.241 32.216 32.500 -0.072 0.000 0.714 151 K HN 0.283 nan 8.250 nan 0.000 0.440 152 A N 1.335 124.091 122.820 -0.106 0.000 1.877 152 A HA -0.156 4.165 4.320 0.001 0.000 0.216 152 A C 2.110 179.664 177.584 -0.050 0.000 1.186 152 A CA 1.180 53.177 52.037 -0.066 0.000 0.620 152 A CB -0.602 18.363 19.000 -0.059 0.000 0.822 152 A HN 0.233 nan 8.150 nan 0.000 0.443 153 L N -0.120 121.062 121.223 -0.067 0.000 2.012 153 L HA -0.140 4.200 4.340 0.001 0.000 0.210 153 L C 2.327 179.188 176.870 -0.015 0.000 1.073 153 L CA 1.731 56.552 54.840 -0.033 0.000 0.748 153 L CB -0.594 41.438 42.059 -0.044 0.000 0.891 153 L HN 0.416 nan 8.230 nan 0.000 0.431 154 L N -1.226 119.969 121.223 -0.047 0.000 2.012 154 L HA -0.261 4.080 4.340 0.001 0.000 0.210 154 L C 2.712 179.593 176.870 0.018 0.000 1.073 154 L CA 1.778 56.617 54.840 -0.001 0.000 0.748 154 L CB -0.750 41.312 42.059 0.006 0.000 0.891 154 L HN 0.385 nan 8.230 nan 0.000 0.431 155 S N -0.481 115.219 115.700 0.000 0.000 2.402 155 S HA -0.173 4.298 4.470 0.001 0.000 0.229 155 S C 1.889 176.488 174.600 -0.001 0.000 1.021 155 S CA 1.185 59.384 58.200 -0.002 0.000 0.974 155 S CB -0.284 62.908 63.200 -0.013 0.000 0.800 155 S HN 0.420 nan 8.310 nan 0.000 0.484 156 N N 1.381 120.093 118.700 0.020 0.000 2.106 156 N HA -0.079 4.661 4.740 0.001 0.000 0.188 156 N C 1.687 177.281 175.510 0.139 0.000 1.029 156 N CA 1.494 54.578 53.050 0.058 0.000 0.848 156 N CB -0.280 38.257 38.487 0.083 0.000 1.007 156 N HN 0.344 nan 8.380 nan 0.000 0.423 157 I N 1.815 122.474 120.570 0.149 0.000 2.252 157 I HA -0.144 4.026 4.170 0.001 0.000 0.245 157 I C 2.053 178.281 176.117 0.185 0.000 1.102 157 I CA 0.936 62.370 61.300 0.222 0.000 1.385 157 I CB -1.354 36.721 38.000 0.124 0.000 1.064 157 I HN 0.206 nan 8.210 nan 0.000 0.414 158 E N 1.140 121.388 120.200 0.079 0.000 2.209 158 E HA -0.238 4.112 4.350 0.001 0.000 0.196 158 E C 2.029 178.622 176.600 -0.012 0.000 0.993 158 E CA 1.139 57.563 56.400 0.040 0.000 0.819 158 E CB -0.104 29.608 29.700 0.021 0.000 0.745 158 E HN 0.568 nan 8.360 nan 0.000 0.477 159 K N 0.123 120.458 120.400 -0.108 0.000 2.365 159 K HA -0.137 4.184 4.320 0.001 0.000 0.199 159 K C 0.851 177.248 176.600 -0.339 0.000 1.045 159 K CA 1.072 57.206 56.287 -0.256 0.000 0.962 159 K CB -0.070 32.209 32.500 -0.368 0.000 0.759 159 K HN 0.243 nan 8.250 nan 0.000 0.469 160 Y N 1.650 121.956 120.300 0.011 0.000 2.490 160 Y HA 0.163 4.714 4.550 0.001 0.000 0.281 160 Y C -0.201 175.706 175.900 0.012 0.000 1.174 160 Y CA -0.296 57.811 58.100 0.012 0.000 1.295 160 Y CB 0.386 38.853 38.460 0.012 0.000 1.062 160 Y HN -0.069 nan 8.280 nan 0.000 0.522 161 K N -0.798 119.659 120.400 0.095 0.000 3.239 161 K HA -0.148 4.173 4.320 0.001 0.000 0.270 161 K C -2.967 173.677 176.600 0.074 0.000 1.049 161 K CA 0.181 56.507 56.287 0.064 0.000 0.769 161 K CB -1.929 30.598 32.500 0.045 0.000 1.305 161 K HN 0.318 nan 8.250 nan 0.000 0.469 162 P HA 0.030 nan 4.420 nan 0.000 0.272 162 P C 0.831 178.159 177.300 0.047 0.000 1.230 162 P CA -0.145 62.993 63.100 0.064 0.000 0.788 162 P CB 0.679 32.419 31.700 0.067 0.000 0.949 163 N N 1.341 120.064 118.700 0.039 0.000 2.120 163 N HA -0.105 4.636 4.740 0.001 0.000 0.188 163 N C 0.727 176.256 175.510 0.032 0.000 1.024 163 N CA 1.333 54.402 53.050 0.032 0.000 0.852 163 N CB -0.159 38.345 38.487 0.029 0.000 1.003 163 N HN 0.565 nan 8.380 nan 0.000 0.424 164 M N -1.506 118.116 119.600 0.036 0.000 2.534 164 M HA 0.427 4.907 4.480 0.001 0.000 0.280 164 M C -1.881 174.447 176.300 0.047 0.000 1.217 164 M CA -0.758 54.565 55.300 0.038 0.000 0.893 164 M CB 2.202 34.824 32.600 0.036 0.000 1.730 164 M HN -0.223 nan 8.290 nan 0.000 0.483 165 I N 2.216 122.818 120.570 0.053 0.000 2.498 165 I HA 0.547 4.717 4.170 0.001 0.000 0.290 165 I C -0.776 175.385 176.117 0.074 0.000 1.032 165 I CA -0.805 60.534 61.300 0.066 0.000 1.073 165 I CB 2.075 40.118 38.000 0.072 0.000 1.251 165 I HN 0.613 nan 8.210 nan 0.000 0.426 166 K N 5.162 125.620 120.400 0.096 0.000 2.259 166 K HA 0.711 5.032 4.320 0.001 0.000 0.249 166 K C -1.119 175.576 176.600 0.159 0.000 0.942 166 K CA -0.837 55.521 56.287 0.118 0.000 0.816 166 K CB 3.097 35.727 32.500 0.217 0.000 1.155 166 K HN 0.264 nan 8.250 nan 0.000 0.428 167 V N 1.385 121.400 119.914 0.167 0.000 2.409 167 V HA 0.504 4.624 4.120 0.001 0.000 0.291 167 V C -0.415 175.848 176.094 0.283 0.000 1.020 167 V CA -1.048 61.393 62.300 0.235 0.000 0.848 167 V CB 1.525 33.557 31.823 0.349 0.000 0.990 167 V HN 0.847 nan 8.190 nan 0.000 0.430 168 A N 3.466 126.483 122.820 0.330 0.000 2.288 168 A HA 0.807 5.128 4.320 0.001 0.000 0.320 168 A C -0.101 177.765 177.584 0.470 0.000 1.217 168 A CA -0.398 51.893 52.037 0.423 0.000 0.840 168 A CB 1.380 20.596 19.000 0.360 0.000 1.179 168 A HN 0.747 nan 8.150 nan 0.000 0.504 169 S N 2.013 117.944 115.700 0.385 0.000 2.502 169 S HA 0.411 4.882 4.470 0.001 0.000 0.304 169 S C 0.732 175.302 174.600 -0.050 0.000 1.097 169 S CA -0.634 57.714 58.200 0.247 0.000 1.045 169 S CB 0.962 64.270 63.200 0.180 0.000 1.019 169 S HN 0.923 nan 8.310 nan 0.000 0.481 170 L N 5.831 126.751 121.223 -0.504 0.000 2.017 170 L HA 0.307 4.648 4.340 0.001 0.000 0.208 170 L C -0.122 176.619 176.870 -0.215 0.000 1.073 170 L CA 1.949 56.305 54.840 -0.807 0.000 0.745 170 L CB -0.285 41.208 42.059 -0.942 0.000 0.894 170 L HN 0.683 nan 8.230 nan 0.000 0.432 171 L N -0.862 120.291 121.223 -0.116 0.000 2.370 171 L HA 0.544 4.885 4.340 0.001 0.000 0.266 171 L C -1.134 175.739 176.870 0.004 0.000 1.002 171 L CA -0.875 53.950 54.840 -0.026 0.000 0.818 171 L CB 2.115 44.133 42.059 -0.068 0.000 1.325 171 L HN -0.447 nan 8.230 nan 0.000 0.418 172 V N 1.831 121.758 119.914 0.022 0.000 2.577 172 V HA 0.338 4.459 4.120 0.001 0.000 0.303 172 V C -0.284 175.824 176.094 0.022 0.000 1.042 172 V CA -0.942 61.377 62.300 0.032 0.000 0.872 172 V CB 2.036 33.877 31.823 0.031 0.000 0.998 172 V HN 0.647 nan 8.190 nan 0.000 0.423 173 K N 3.655 124.070 120.400 0.025 0.000 2.249 173 K HA 0.472 4.792 4.320 0.001 0.000 0.280 173 K C 0.003 176.616 176.600 0.022 0.000 1.033 173 K CA -0.562 55.737 56.287 0.020 0.000 0.946 173 K CB 1.157 33.671 32.500 0.023 0.000 1.005 173 K HN 0.501 nan 8.250 nan 0.000 0.469 174 R N 1.824 122.334 120.500 0.016 0.000 2.401 174 R HA 0.050 4.390 4.340 0.001 0.000 0.299 174 R C 0.363 176.674 176.300 0.019 0.000 1.064 174 R CA 0.192 56.300 56.100 0.013 0.000 1.000 174 R CB 0.538 30.843 30.300 0.009 0.000 0.973 174 R HN 0.751 nan 8.270 nan 0.000 0.438 181 F N 1.761 121.711 119.950 -0.001 0.000 2.458 181 F HA 0.769 5.297 4.527 0.001 0.000 0.336 181 F C 0.342 176.137 175.800 -0.007 0.000 1.114 181 F CA -1.162 56.836 58.000 -0.003 0.000 0.987 181 F CB 1.755 40.758 39.000 0.005 0.000 1.130 181 F HN 0.448 nan 8.300 nan 0.000 0.458 182 R N 8.179 128.203 120.500 -0.793 0.000 2.246 182 R HA 0.444 4.784 4.340 0.001 0.000 0.332 182 R C -2.646 173.129 176.300 -0.875 0.000 0.974 182 R CA -1.956 53.782 56.100 -0.604 0.000 0.837 182 R CB 0.799 30.883 30.300 -0.360 0.000 1.145 182 R HN 0.413 nan 8.270 nan 0.000 0.467 183 P HA 0.045 nan 4.420 nan 0.000 0.272 183 P C -0.369 176.785 177.300 -0.243 0.000 1.230 183 P CA -0.210 62.769 63.100 -0.202 0.000 0.788 183 P CB 0.932 32.698 31.700 0.110 0.000 0.949 184 D N -0.188 120.055 120.400 -0.263 0.000 2.144 184 D HA -0.118 4.523 4.640 0.001 0.000 0.199 184 D C -0.002 175.867 176.300 -0.719 0.000 0.984 184 D CA 1.907 55.575 54.000 -0.554 0.000 0.834 184 D CB -0.021 40.343 40.800 -0.727 0.000 0.955 184 D HN 0.497 nan 8.370 nan 0.000 0.465 185 Y N -0.371 119.947 120.300 0.029 0.000 2.329 185 Y HA 0.524 5.075 4.550 0.001 0.000 0.328 185 Y C -0.254 175.681 175.900 0.057 0.000 0.992 185 Y CA -1.058 57.065 58.100 0.038 0.000 1.151 185 Y CB 2.067 40.565 38.460 0.063 0.000 1.150 185 Y HN -0.205 nan 8.280 nan 0.000 0.450 186 A N 1.587 124.477 122.820 0.118 0.000 2.330 186 A HA 0.659 4.979 4.320 0.001 0.000 0.313 186 A C 0.931 178.485 177.584 -0.051 0.000 1.124 186 A CA -0.074 51.987 52.037 0.040 0.000 0.774 186 A CB 0.864 19.860 19.000 -0.006 0.000 1.198 186 A HN 0.950 nan 8.150 nan 0.000 0.465 187 G N 1.243 109.981 108.800 -0.103 0.000 2.464 187 G HA2 0.245 4.206 3.960 0.001 0.000 0.214 187 G HA3 0.245 4.206 3.960 0.001 0.000 0.214 187 G C 0.056 174.578 174.900 -0.629 0.000 1.218 187 G CA 0.919 45.830 45.100 -0.315 0.000 0.794 187 G HN 0.527 nan 8.290 nan 0.000 0.542 188 F N -0.848 119.019 119.950 -0.138 0.000 2.578 188 F HA 0.470 4.997 4.527 0.001 0.000 0.311 188 F C -0.339 175.399 175.800 -0.103 0.000 1.094 188 F CA -1.152 56.771 58.000 -0.129 0.000 0.923 188 F CB 2.403 41.307 39.000 -0.159 0.000 1.230 188 F HN -0.012 nan 8.300 nan 0.000 0.450 189 E N 4.444 124.687 120.200 0.072 0.000 2.109 189 E HA 0.575 4.926 4.350 0.001 0.000 0.278 189 E C -1.138 175.479 176.600 0.029 0.000 0.954 189 E CA -0.474 55.943 56.400 0.028 0.000 0.779 189 E CB 1.039 30.734 29.700 -0.009 0.000 1.093 189 E HN 0.669 nan 8.360 nan 0.000 0.401 190 I N 1.074 121.657 120.570 0.022 0.000 2.910 190 I HA 0.669 4.840 4.170 0.001 0.000 0.310 190 I C -2.590 173.539 176.117 0.019 0.000 1.043 190 I CA -3.157 58.151 61.300 0.013 0.000 1.053 190 I CB 1.681 39.675 38.000 -0.010 0.000 1.242 190 I HN 0.276 nan 8.210 nan 0.000 0.452 191 P HA 0.021 nan 4.420 nan 0.000 0.271 191 P C -0.797 176.523 177.300 0.034 0.000 1.233 191 P CA -0.133 62.993 63.100 0.044 0.000 0.789 191 P CB 0.295 32.039 31.700 0.074 0.000 0.951 192 N N 1.708 120.430 118.700 0.035 0.000 2.744 192 N HA 0.106 4.847 4.740 0.001 0.000 0.290 192 N C -1.154 174.383 175.510 0.047 0.000 1.206 192 N CA 0.517 53.590 53.050 0.037 0.000 1.119 192 N CB -1.194 37.316 38.487 0.037 0.000 1.449 192 N HN 0.262 nan 8.380 nan 0.000 0.514 193 L N 1.320 122.566 121.223 0.039 0.000 2.371 193 L HA 0.495 4.836 4.340 0.001 0.000 0.262 193 L C -0.367 176.533 176.870 0.050 0.000 1.006 193 L CA -1.267 53.603 54.840 0.049 0.000 0.818 193 L CB 1.555 43.632 42.059 0.030 0.000 1.354 193 L HN 0.111 nan 8.230 nan 0.000 0.415 194 F N 2.944 122.856 119.950 -0.063 0.000 2.467 194 F HA 0.499 5.026 4.527 0.001 0.000 0.362 194 F C 0.010 175.734 175.800 -0.126 0.000 1.090 194 F CA -0.302 57.653 58.000 -0.075 0.000 1.202 194 F CB 0.887 39.835 39.000 -0.086 0.000 1.113 194 F HN 0.133 nan 8.300 nan 0.000 0.541 195 V N 5.386 124.893 119.914 -0.677 0.000 3.001 195 V HA 0.919 5.040 4.120 0.001 0.000 0.314 195 V C -0.846 174.923 176.094 -0.543 0.000 1.099 195 V CA -0.592 61.423 62.300 -0.474 0.000 0.989 195 V CB 1.130 32.761 31.823 -0.319 0.000 1.040 195 V HN 0.851 nan 8.190 nan 0.000 0.434 196 V N -1.304 118.409 119.914 -0.335 0.000 3.160 196 V HA 1.124 5.245 4.120 0.001 0.000 0.310 196 V C 0.214 176.232 176.094 -0.127 0.000 1.181 196 V CA -0.181 61.998 62.300 -0.202 0.000 1.047 196 V CB 1.009 32.708 31.823 -0.206 0.000 1.068 196 V HN 2.831 nan 8.190 nan 0.000 0.441 197 G N -0.204 108.597 108.800 0.002 0.000 2.612 197 G HA2 0.248 4.208 3.960 0.001 0.000 0.686 197 G HA3 0.248 4.208 3.960 0.001 0.000 0.686 197 G C -0.553 174.431 174.900 0.140 0.000 1.274 197 G CA 0.308 45.451 45.100 0.071 0.000 0.849 197 G HN 2.553 nan 8.290 nan 0.000 0.595 198 Y N -0.960 119.342 120.300 0.003 0.000 3.168 198 Y HA -0.020 4.530 4.550 0.001 0.000 0.207 198 Y C 1.832 177.702 175.900 -0.049 0.000 1.280 198 Y CA 2.925 61.016 58.100 -0.015 0.000 1.235 198 Y CB -1.258 37.183 38.460 -0.031 0.000 1.370 198 Y HN 2.646 nan 8.280 nan 0.000 0.537 199 A N -2.083 120.708 122.820 -0.049 0.000 3.737 199 A HA -0.285 4.035 4.320 0.001 0.000 0.260 199 A C 0.160 177.794 177.584 0.084 0.000 1.021 199 A CA 0.896 52.926 52.037 -0.010 0.000 1.356 199 A CB -1.838 17.008 19.000 -0.257 0.000 1.043 199 A HN 0.550 nan 8.150 nan 0.000 0.877 200 L N 2.522 123.787 121.223 0.071 0.000 2.380 200 L HA 0.504 4.845 4.340 0.001 0.000 0.273 200 L C 0.568 177.502 176.870 0.106 0.000 1.138 200 L CA 0.795 55.668 54.840 0.055 0.000 0.832 200 L CB 0.638 42.679 42.059 -0.029 0.000 1.124 200 L HN 0.524 nan 8.230 nan 0.000 0.454 201 D N 1.275 121.767 120.400 0.153 0.000 2.374 201 D HA 0.239 4.879 4.640 0.001 0.000 0.239 201 D C -1.331 175.258 176.300 0.480 0.000 0.991 201 D CA -0.509 53.657 54.000 0.276 0.000 0.960 201 D CB 1.740 42.662 40.800 0.203 0.000 1.284 201 D HN 0.328 nan 8.370 nan 0.000 0.512 202 Y N 0.915 121.492 120.300 0.462 0.000 2.338 202 Y HA 0.253 4.803 4.550 0.001 0.000 0.328 202 Y C -0.224 175.904 175.900 0.380 0.000 0.965 202 Y CA -1.047 57.350 58.100 0.494 0.000 1.208 202 Y CB 0.280 39.072 38.460 0.554 0.000 1.132 202 Y HN 0.423 nan 8.280 nan 0.000 0.469 203 N N 5.385 124.059 118.700 -0.043 0.000 2.716 203 N HA -0.238 4.502 4.740 0.001 0.000 0.250 203 N C -0.106 175.391 175.510 -0.022 0.000 1.033 203 N CA 1.568 54.563 53.050 -0.090 0.000 0.727 203 N CB -0.624 37.699 38.487 -0.274 0.000 0.950 203 N HN 0.882 nan 8.380 nan 0.000 0.541 204 E N -4.664 115.524 120.200 -0.020 0.000 4.071 204 E HA -0.270 4.081 4.350 0.001 0.000 0.355 204 E C -0.181 176.254 176.600 -0.275 0.000 0.653 204 E CA 1.263 57.575 56.400 -0.147 0.000 1.298 204 E CB -1.696 27.856 29.700 -0.246 0.000 1.712 204 E HN 0.691 nan 8.360 nan 0.000 0.416 205 Y N -0.128 120.118 120.300 -0.090 0.000 2.326 205 Y HA 0.376 4.926 4.550 0.001 0.000 0.324 205 Y C 1.505 177.298 175.900 -0.179 0.000 1.291 205 Y CA 0.096 58.001 58.100 -0.325 0.000 1.348 205 Y CB 0.325 38.222 38.460 -0.939 0.000 1.294 205 Y HN -0.044 nan 8.280 nan 0.000 0.525 206 F N -2.148 117.819 119.950 0.028 0.000 2.794 206 F HA -0.320 4.207 4.527 0.001 0.000 0.335 206 F C 1.430 177.255 175.800 0.042 0.000 0.653 206 F CA 0.316 58.207 58.000 -0.183 0.000 1.266 206 F CB -1.294 37.526 39.000 -0.299 0.000 1.666 206 F HN 0.546 nan 8.300 nan 0.000 0.314 207 R N 0.850 121.487 120.500 0.229 0.000 2.189 207 R HA -0.114 4.227 4.340 0.001 0.000 0.223 207 R C 1.551 177.982 176.300 0.217 0.000 1.092 207 R CA 1.537 57.758 56.100 0.202 0.000 0.989 207 R CB -0.343 30.067 30.300 0.182 0.000 0.876 207 R HN 0.551 nan 8.270 nan 0.000 0.457 208 D N 0.267 120.833 120.400 0.278 0.000 2.340 208 D HA -0.046 4.594 4.640 0.001 0.000 0.220 208 D C 0.518 177.000 176.300 0.303 0.000 1.039 208 D CA -0.151 54.014 54.000 0.275 0.000 0.866 208 D CB -0.146 40.824 40.800 0.283 0.000 0.913 208 D HN 0.008 nan 8.370 nan 0.000 0.523 209 L N 1.111 122.535 121.223 0.336 0.000 2.367 209 L HA 0.261 4.602 4.340 0.001 0.000 0.275 209 L C 0.715 177.674 176.870 0.148 0.000 1.129 209 L CA -0.012 55.000 54.840 0.286 0.000 0.839 209 L CB 0.893 43.114 42.059 0.269 0.000 1.133 209 L HN -0.294 nan 8.230 nan 0.000 0.453 210 N N 1.434 120.152 118.700 0.030 0.000 2.356 210 N HA 0.029 4.769 4.740 0.001 0.000 0.178 210 N C -0.334 175.162 175.510 -0.023 0.000 1.075 210 N CA 0.338 53.370 53.050 -0.030 0.000 0.889 210 N CB 0.104 38.455 38.487 -0.227 0.000 0.999 210 N HN 0.599 nan 8.380 nan 0.000 0.464 211 H N 0.018 119.154 119.070 0.111 0.000 2.472 211 H HA 0.277 4.833 4.556 0.001 0.000 0.335 211 H C 0.254 175.550 175.328 -0.053 0.000 1.136 211 H CA -0.458 55.589 56.048 -0.001 0.000 1.264 211 H CB 1.399 31.108 29.762 -0.089 0.000 1.486 211 H HN -0.069 nan 8.280 nan 0.000 0.517 212 I N 2.633 123.198 120.570 -0.008 0.000 2.452 212 I HA 0.026 4.196 4.170 0.001 0.000 0.287 212 I C 0.160 176.184 176.117 -0.155 0.000 1.079 212 I CA 0.290 61.524 61.300 -0.110 0.000 1.387 212 I CB 0.066 37.945 38.000 -0.202 0.000 1.404 212 I HN 0.308 nan 8.210 nan 0.000 0.522 213 C N 5.444 124.611 119.300 -0.222 0.000 2.913 213 C HA 0.630 5.091 4.460 0.001 0.000 0.322 213 C C 0.010 174.739 174.990 -0.435 0.000 1.292 213 C CA -0.708 58.106 59.018 -0.339 0.000 1.649 213 C CB 2.074 29.609 27.740 -0.341 0.000 2.139 213 C HN 0.412 nan 8.230 nan 0.000 0.475 214 V N 2.755 122.304 119.914 -0.608 0.000 2.435 214 V HA 0.439 4.559 4.120 0.001 0.000 0.290 214 V C 0.155 175.964 176.094 -0.475 0.000 1.030 214 V CA -0.206 61.764 62.300 -0.549 0.000 0.881 214 V CB 1.269 32.650 31.823 -0.736 0.000 0.983 214 V HN 0.750 nan 8.190 nan 0.000 0.445 215 I N 2.616 122.952 120.570 -0.389 0.000 2.612 215 I HA 0.594 4.765 4.170 0.001 0.000 0.295 215 I C 0.283 176.273 176.117 -0.211 0.000 1.011 215 I CA -0.525 60.560 61.300 -0.359 0.000 1.326 215 I CB 1.288 39.010 38.000 -0.463 0.000 1.427 215 I HN 0.723 nan 8.210 nan 0.000 0.537 216 N N 2.848 121.477 118.700 -0.118 0.000 2.476 216 N HA 0.165 4.905 4.740 0.001 0.000 0.287 216 N C 0.396 175.892 175.510 -0.024 0.000 1.262 216 N CA -0.441 52.581 53.050 -0.046 0.000 0.980 216 N CB 0.256 38.745 38.487 0.003 0.000 1.163 216 N HN 0.601 nan 8.380 nan 0.000 0.592 217 E N -1.125 119.081 120.200 0.009 0.000 2.150 217 E HA -0.208 4.142 4.350 0.001 0.000 0.193 217 E C 1.430 178.059 176.600 0.048 0.000 0.985 217 E CA 1.095 57.502 56.400 0.011 0.000 0.814 217 E CB -0.584 29.127 29.700 0.018 0.000 0.752 217 E HN 0.780 nan 8.360 nan 0.000 0.466 218 H N 0.313 119.383 119.070 0.001 0.000 2.321 218 H HA -0.049 4.508 4.556 0.001 0.000 0.300 218 H C 2.061 177.411 175.328 0.036 0.000 1.087 218 H CA 2.218 58.273 56.048 0.010 0.000 1.319 218 H CB -0.491 29.281 29.762 0.017 0.000 1.379 218 H HN 0.159 nan 8.280 nan 0.000 0.501 219 G N 0.402 109.195 108.800 -0.011 0.000 2.418 219 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 219 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 219 G C 1.735 176.742 174.900 0.178 0.000 1.158 219 G CA 0.802 45.983 45.100 0.135 0.000 0.771 219 G HN 0.478 nan 8.290 nan 0.000 0.545 220 K N 0.189 120.595 120.400 0.010 0.000 2.063 220 K HA -0.158 4.162 4.320 0.001 0.000 0.208 220 K C 2.372 179.055 176.600 0.139 0.000 1.048 220 K CA 1.746 58.019 56.287 -0.025 0.000 0.928 220 K CB -0.094 32.324 32.500 -0.137 0.000 0.713 220 K HN 0.298 nan 8.250 nan 0.000 0.442 221 E N 1.130 121.335 120.200 0.009 0.000 2.051 221 E HA -0.151 4.200 4.350 0.001 0.000 0.189 221 E C 1.819 178.351 176.600 -0.114 0.000 0.979 221 E CA 1.454 57.839 56.400 -0.025 0.000 0.803 221 E CB -0.069 29.608 29.700 -0.039 0.000 0.761 221 E HN 0.228 nan 8.360 nan 0.000 0.451 222 K N -0.882 119.330 120.400 -0.312 0.000 2.103 222 K HA -0.170 4.151 4.320 0.001 0.000 0.207 222 K C 0.629 176.852 176.600 -0.628 0.000 1.048 222 K CA 1.403 57.333 56.287 -0.594 0.000 0.930 222 K CB -0.147 31.735 32.500 -1.030 0.000 0.716 222 K HN 0.243 nan 8.250 nan 0.000 0.444 223 Y N 0.462 120.715 120.300 -0.079 0.000 2.607 223 Y HA 0.266 4.817 4.550 0.001 0.000 0.266 223 Y C 0.389 176.208 175.900 -0.136 0.000 1.178 223 Y CA -0.552 57.420 58.100 -0.213 0.000 1.226 223 Y CB 0.154 38.432 38.460 -0.304 0.000 1.144 223 Y HN -0.069 nan 8.280 nan 0.000 0.528 224 R N 1.539 122.071 120.500 0.054 0.000 2.694 224 R HA 0.378 4.718 4.340 0.001 0.000 0.268 224 R C -0.107 176.180 176.300 -0.022 0.000 1.061 224 R CA -0.000 56.114 56.100 0.024 0.000 1.133 224 R CB 0.605 30.945 30.300 0.068 0.000 1.020 224 R HN 0.141 nan 8.270 nan 0.000 0.475 225 V N 0.000 119.890 119.914 -0.041 0.000 2.409 225 V HA 0.000 4.120 4.120 0.001 0.000 0.244 225 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 225 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556