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 1ro5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVQIGRREE FDKKLLGEMH KLRAQVFKER KGWDVSVIDE MEIDGYDALS DATA SEQUENCE PYYMLIQEDG XXXQVFGCWR ILDTTGPYML KNTFPELLHG KEAPCSPHIW DATA SEQUENCE ELSRFAINSG QKGSLGFSDC TLEAMRALAR YSLQNDIQTL VTVTTVGVEK DATA SEQUENCE MMIRAGLDVS RFGPHLKIGI ERAVALRIEL NAKTQIALYG GVLVEQRXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.173 176.300 -0.212 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 I N 2.775 123.233 120.570 -0.187 0.000 2.404 2 I HA 0.625 4.797 4.170 0.003 0.000 0.293 2 I C -0.686 175.438 176.117 0.012 0.000 0.992 2 I CA -1.064 60.182 61.300 -0.090 0.000 1.149 2 I CB 2.147 40.085 38.000 -0.103 0.000 1.315 2 I HN 0.333 nan 8.210 nan 0.000 0.446 3 V N 6.352 126.297 119.914 0.053 0.000 2.409 3 V HA 0.358 4.480 4.120 0.003 0.000 0.291 3 V C -0.381 175.770 176.094 0.095 0.000 1.020 3 V CA -0.620 61.732 62.300 0.086 0.000 0.848 3 V CB 1.584 33.464 31.823 0.094 0.000 0.990 3 V HN 0.683 nan 8.190 nan 0.000 0.430 4 Q N 5.303 125.185 119.800 0.137 0.000 2.312 4 Q HA 0.730 5.072 4.340 0.003 0.000 0.263 4 Q C -1.200 174.903 176.000 0.171 0.000 0.995 4 Q CA -0.592 55.297 55.803 0.143 0.000 0.853 4 Q CB 2.984 31.848 28.738 0.211 0.000 1.300 4 Q HN 0.629 nan 8.270 nan 0.000 0.448 5 I N 1.053 121.624 120.570 0.002 0.000 2.447 5 I HA 0.771 4.943 4.170 0.003 0.000 0.287 5 I C -0.026 175.964 176.117 -0.213 0.000 1.023 5 I CA -0.716 60.499 61.300 -0.141 0.000 1.083 5 I CB 2.066 39.742 38.000 -0.540 0.000 1.245 5 I HN 0.780 nan 8.210 nan 0.000 0.434 6 G N 4.714 113.512 108.800 -0.003 0.000 2.506 6 G HA2 0.437 4.399 3.960 0.003 0.000 0.292 6 G HA3 0.437 4.399 3.960 0.003 0.000 0.292 6 G C -1.454 173.597 174.900 0.252 0.000 1.425 6 G CA -0.998 44.107 45.100 0.008 0.000 0.788 6 G HN 0.450 nan 8.290 nan 0.000 0.490 7 R N -0.137 120.459 120.500 0.161 0.000 2.641 7 R HA 0.271 4.613 4.340 0.003 0.000 0.269 7 R C 1.877 178.296 176.300 0.198 0.000 1.074 7 R CA -0.341 55.788 56.100 0.049 0.000 1.133 7 R CB 1.099 31.376 30.300 -0.038 0.000 1.029 7 R HN 0.671 nan 8.270 nan 0.000 0.488 8 R N 2.017 122.594 120.500 0.128 0.000 2.112 8 R HA -0.272 4.070 4.340 0.003 0.000 0.242 8 R C 1.328 177.830 176.300 0.337 0.000 1.137 8 R CA 2.128 58.446 56.100 0.363 0.000 0.944 8 R CB -0.073 30.365 30.300 0.230 0.000 0.857 8 R HN 0.669 nan 8.270 nan 0.000 0.435 9 E N 0.207 120.501 120.200 0.156 0.000 2.114 9 E HA -0.232 4.120 4.350 0.003 0.000 0.199 9 E C 1.614 178.274 176.600 0.100 0.000 1.008 9 E CA 1.860 58.325 56.400 0.107 0.000 0.810 9 E CB -0.080 29.646 29.700 0.044 0.000 0.739 9 E HN 0.583 nan 8.360 nan 0.000 0.456 10 E N -0.605 119.628 120.200 0.054 0.000 2.510 10 E HA -0.086 4.266 4.350 0.003 0.000 0.202 10 E C -0.171 176.349 176.600 -0.133 0.000 1.072 10 E CA 0.270 56.620 56.400 -0.083 0.000 0.883 10 E CB -0.029 29.544 29.700 -0.211 0.000 0.818 10 E HN 0.103 nan 8.360 nan 0.000 0.548 11 F N 0.892 120.886 119.950 0.074 0.000 2.538 11 F HA 0.222 4.752 4.527 0.005 0.000 0.325 11 F C 0.063 175.893 175.800 0.050 0.000 1.066 11 F CA -1.533 56.505 58.000 0.064 0.000 0.946 11 F CB 1.250 40.295 39.000 0.075 0.000 1.199 11 F HN -0.253 nan 8.300 nan 0.000 0.473 12 D N 2.314 122.861 120.400 0.245 0.000 2.390 12 D HA 0.114 4.756 4.640 0.003 0.000 0.249 12 D C 0.821 177.193 176.300 0.119 0.000 1.144 12 D CA -0.273 53.809 54.000 0.137 0.000 0.880 12 D CB 0.714 41.576 40.800 0.102 0.000 1.182 12 D HN 0.220 nan 8.370 nan 0.000 0.451 13 K N 2.157 122.611 120.400 0.089 0.000 2.318 13 K HA -0.251 4.071 4.320 0.003 0.000 0.204 13 K C 1.190 177.817 176.600 0.044 0.000 1.044 13 K CA 1.407 57.733 56.287 0.065 0.000 0.932 13 K CB -0.142 32.386 32.500 0.047 0.000 0.734 13 K HN 0.420 nan 8.250 nan 0.000 0.473 14 K N 0.063 120.487 120.400 0.041 0.000 2.099 14 K HA 0.123 4.445 4.320 0.003 0.000 0.203 14 K C 2.238 178.841 176.600 0.005 0.000 1.047 14 K CA 0.256 56.555 56.287 0.021 0.000 0.963 14 K CB -0.065 32.449 32.500 0.023 0.000 0.759 14 K HN -0.044 nan 8.250 nan 0.000 0.451 15 L N 0.989 122.226 121.223 0.023 0.000 2.042 15 L HA -0.196 4.146 4.340 0.003 0.000 0.210 15 L C 2.123 178.926 176.870 -0.111 0.000 1.076 15 L CA 1.262 56.095 54.840 -0.013 0.000 0.749 15 L CB -0.286 41.820 42.059 0.077 0.000 0.893 15 L HN 0.217 nan 8.230 nan 0.000 0.432 16 L N -0.958 120.211 121.223 -0.091 0.000 2.083 16 L HA -0.159 4.183 4.340 0.003 0.000 0.209 16 L C 2.565 179.401 176.870 -0.056 0.000 1.083 16 L CA 1.335 56.076 54.840 -0.164 0.000 0.752 16 L CB -1.011 41.042 42.059 -0.009 0.000 0.899 16 L HN 0.314 nan 8.230 nan 0.000 0.433 17 G N -0.919 107.881 108.800 -0.000 0.000 2.403 17 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 17 G HA3 -0.181 3.781 3.960 0.003 0.000 0.216 17 G C 1.476 176.362 174.900 -0.024 0.000 1.154 17 G CA 0.230 45.345 45.100 0.026 0.000 0.784 17 G HN 0.348 nan 8.290 nan 0.000 0.538 18 E N -0.423 119.733 120.200 -0.072 0.000 2.106 18 E HA -0.054 4.298 4.350 0.003 0.000 0.192 18 E C 2.325 178.834 176.600 -0.152 0.000 0.984 18 E CA 0.435 56.772 56.400 -0.104 0.000 0.806 18 E CB -0.171 29.461 29.700 -0.114 0.000 0.750 18 E HN 0.425 nan 8.360 nan 0.000 0.458 19 M N 0.458 119.916 119.600 -0.237 0.000 2.080 19 M HA -0.210 4.272 4.480 0.003 0.000 0.260 19 M C 1.965 178.084 176.300 -0.302 0.000 1.068 19 M CA 1.662 56.752 55.300 -0.349 0.000 1.109 19 M CB -0.174 32.059 32.600 -0.611 0.000 1.342 19 M HN 0.179 nan 8.290 nan 0.000 0.405 20 H N 0.245 119.205 119.070 -0.182 0.000 2.462 20 H HA -0.019 4.539 4.556 0.003 0.000 0.292 20 H C 2.027 177.310 175.328 -0.076 0.000 1.049 20 H CA 1.047 57.019 56.048 -0.126 0.000 1.334 20 H CB -0.069 29.623 29.762 -0.116 0.000 1.404 20 H HN 0.409 nan 8.280 nan 0.000 0.544 21 K N 0.551 120.962 120.400 0.019 0.000 2.025 21 K HA -0.096 4.226 4.320 0.003 0.000 0.207 21 K C 2.235 178.817 176.600 -0.030 0.000 1.049 21 K CA 0.383 56.664 56.287 -0.009 0.000 0.933 21 K CB -0.515 31.962 32.500 -0.039 0.000 0.714 21 K HN 0.097 nan 8.250 nan 0.000 0.438 22 L N 2.009 123.190 121.223 -0.070 0.000 2.042 22 L HA -0.182 4.160 4.340 0.003 0.000 0.210 22 L C 2.248 179.108 176.870 -0.016 0.000 1.076 22 L CA 1.668 56.459 54.840 -0.082 0.000 0.749 22 L CB -0.401 41.579 42.059 -0.131 0.000 0.893 22 L HN 0.047 nan 8.230 nan 0.000 0.432 23 R N -0.822 119.694 120.500 0.027 0.000 2.096 23 R HA -0.075 4.267 4.340 0.003 0.000 0.235 23 R C 2.246 178.680 176.300 0.224 0.000 1.127 23 R CA 1.171 57.376 56.100 0.174 0.000 0.968 23 R CB -0.560 29.804 30.300 0.106 0.000 0.861 23 R HN 0.535 nan 8.270 nan 0.000 0.440 24 A N 1.089 123.978 122.820 0.115 0.000 1.902 24 A HA -0.211 4.111 4.320 0.003 0.000 0.217 24 A C 2.002 179.619 177.584 0.056 0.000 1.181 24 A CA 1.192 53.288 52.037 0.097 0.000 0.623 24 A CB -0.342 18.690 19.000 0.054 0.000 0.818 24 A HN 0.328 nan 8.150 nan 0.000 0.443 25 Q N -0.540 119.266 119.800 0.010 0.000 2.124 25 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 25 Q C 2.100 178.062 176.000 -0.064 0.000 0.977 25 Q CA 1.599 57.383 55.803 -0.033 0.000 0.850 25 Q CB -0.291 28.412 28.738 -0.059 0.000 0.901 25 Q HN 0.533 nan 8.270 nan 0.000 0.429 26 V N -0.512 119.362 119.914 -0.067 0.000 2.302 26 V HA -0.154 3.968 4.120 0.003 0.000 0.243 26 V C 1.458 177.357 176.094 -0.324 0.000 1.036 26 V CA 1.575 63.737 62.300 -0.230 0.000 1.020 26 V CB -0.302 31.331 31.823 -0.318 0.000 0.657 26 V HN 0.249 nan 8.190 nan 0.000 0.453 27 F N 0.747 120.651 119.950 -0.075 0.000 2.749 27 F HA 0.201 4.730 4.527 0.003 0.000 0.300 27 F C 1.301 177.090 175.800 -0.017 0.000 1.103 27 F CA -0.524 57.439 58.000 -0.061 0.000 1.342 27 F CB -0.211 38.780 39.000 -0.015 0.000 1.098 27 F HN 0.110 nan 8.300 nan 0.000 0.586 28 K N 1.110 121.581 120.400 0.119 0.000 2.511 28 K HA -0.080 4.241 4.320 0.003 0.000 0.280 28 K C 0.351 176.990 176.600 0.065 0.000 1.008 28 K CA 0.422 56.760 56.287 0.084 0.000 1.050 28 K CB -0.039 32.486 32.500 0.041 0.000 0.889 28 K HN 0.342 nan 8.250 nan 0.000 0.484 29 E N -0.363 119.886 120.200 0.081 0.000 3.343 29 E HA -0.304 4.048 4.350 0.003 0.000 0.281 29 E C -0.654 176.005 176.600 0.099 0.000 0.914 29 E CA 1.286 57.733 56.400 0.080 0.000 0.884 29 E CB -0.832 28.898 29.700 0.050 0.000 1.445 29 E HN 0.577 nan 8.360 nan 0.000 0.468 30 R N 1.852 122.420 120.500 0.113 0.000 2.486 30 R HA 0.017 4.358 4.340 0.003 0.000 0.303 30 R C 0.366 176.817 176.300 0.251 0.000 0.958 30 R CA 0.613 56.807 56.100 0.156 0.000 1.077 30 R CB 0.258 30.632 30.300 0.124 0.000 0.921 30 R HN 0.058 nan 8.270 nan 0.000 0.406 31 K N 0.886 121.433 120.400 0.246 0.000 2.098 31 K HA 0.251 4.573 4.320 0.003 0.000 0.261 31 K C 1.141 177.950 176.600 0.348 0.000 0.987 31 K CA 0.168 56.602 56.287 0.245 0.000 0.916 31 K CB 1.573 34.167 32.500 0.156 0.000 1.039 31 K HN 0.806 nan 8.250 nan 0.000 0.455 32 G N 1.231 110.188 108.800 0.263 0.000 2.217 32 G HA2 -0.223 3.739 3.960 0.003 0.000 0.246 32 G HA3 -0.223 3.739 3.960 0.003 0.000 0.246 32 G C 0.135 175.152 174.900 0.196 0.000 0.990 32 G CA -0.078 45.130 45.100 0.179 0.000 0.627 32 G HN 0.666 nan 8.290 nan 0.000 0.522 33 W N 1.451 122.930 121.300 0.298 0.000 3.325 33 W HA 0.524 5.186 4.660 0.003 0.000 0.370 33 W C 0.858 177.549 176.519 0.287 0.000 1.169 33 W CA -0.215 57.391 57.345 0.435 0.000 1.874 33 W CB 0.337 30.056 29.460 0.432 0.000 1.076 33 W HN 0.226 nan 8.180 nan 0.000 0.684 34 D N 0.614 121.180 120.400 0.275 0.000 2.689 34 D HA -0.166 4.476 4.640 0.003 0.000 0.237 34 D C -0.398 175.994 176.300 0.153 0.000 1.148 34 D CA 0.639 54.715 54.000 0.126 0.000 0.656 34 D CB -0.899 39.897 40.800 -0.008 0.000 1.050 34 D HN -0.090 nan 8.370 nan 0.000 0.426 35 V N 0.774 120.802 119.914 0.191 0.000 2.607 35 V HA 0.493 4.615 4.120 0.003 0.000 0.289 35 V C 0.766 176.921 176.094 0.102 0.000 1.053 35 V CA -0.114 62.280 62.300 0.156 0.000 0.996 35 V CB 2.012 33.971 31.823 0.226 0.000 0.995 35 V HN 0.219 nan 8.190 nan 0.000 0.476 36 S N 2.799 118.542 115.700 0.071 0.000 2.614 36 S HA 0.616 5.088 4.470 0.003 0.000 0.288 36 S C -0.824 173.797 174.600 0.035 0.000 1.137 36 S CA -0.451 57.775 58.200 0.043 0.000 0.992 36 S CB 1.909 65.121 63.200 0.019 0.000 1.026 36 S HN 0.423 nan 8.310 nan 0.000 0.486 37 V N 4.460 124.393 119.914 0.032 0.000 2.409 37 V HA 0.572 4.694 4.120 0.003 0.000 0.291 37 V C -1.008 175.088 176.094 0.003 0.000 1.020 37 V CA -0.525 61.789 62.300 0.024 0.000 0.848 37 V CB 1.341 33.185 31.823 0.036 0.000 0.990 37 V HN 0.738 nan 8.190 nan 0.000 0.430 38 I N 3.934 124.495 120.570 -0.016 0.000 2.439 38 I HA 0.457 4.629 4.170 0.003 0.000 0.285 38 I C 0.201 176.301 176.117 -0.029 0.000 1.021 38 I CA -0.070 61.214 61.300 -0.027 0.000 1.091 38 I CB 1.338 39.309 38.000 -0.048 0.000 1.242 38 I HN 0.722 nan 8.210 nan 0.000 0.439 39 D N 5.165 125.553 120.400 -0.020 0.000 2.708 39 D HA -0.264 4.378 4.640 0.003 0.000 0.236 39 D C 0.550 176.840 176.300 -0.016 0.000 1.146 39 D CA 1.509 55.498 54.000 -0.019 0.000 0.662 39 D CB -0.536 40.249 40.800 -0.025 0.000 1.059 39 D HN 0.847 nan 8.370 nan 0.000 0.428 40 E N -2.500 117.695 120.200 -0.008 0.000 3.628 40 E HA -0.242 4.110 4.350 0.003 0.000 0.309 40 E C -0.008 176.594 176.600 0.004 0.000 0.839 40 E CA 1.119 57.517 56.400 -0.002 0.000 1.123 40 E CB -0.833 28.862 29.700 -0.008 0.000 1.568 40 E HN 0.544 nan 8.360 nan 0.000 0.440 41 M N 0.726 120.325 119.600 -0.002 0.000 2.321 41 M HA 0.249 4.731 4.480 0.003 0.000 0.315 41 M C -0.195 176.113 176.300 0.014 0.000 1.052 41 M CA -0.511 54.795 55.300 0.010 0.000 0.936 41 M CB 1.964 34.541 32.600 -0.039 0.000 1.639 41 M HN -0.094 nan 8.290 nan 0.000 0.433 42 E N 5.410 125.654 120.200 0.073 0.000 2.130 42 E HA 0.511 4.863 4.350 0.003 0.000 0.284 42 E C -1.629 175.027 176.600 0.093 0.000 1.018 42 E CA -0.043 56.401 56.400 0.073 0.000 0.817 42 E CB 0.617 30.378 29.700 0.101 0.000 1.078 42 E HN 0.642 nan 8.360 nan 0.000 0.396 43 I N 3.579 124.150 120.570 0.000 0.000 2.692 43 I HA 0.289 4.461 4.170 0.003 0.000 0.293 43 I C -0.721 175.392 176.117 -0.006 0.000 1.200 43 I CA -0.918 60.342 61.300 -0.067 0.000 1.036 43 I CB 2.151 39.975 38.000 -0.294 0.000 1.258 43 I HN 0.430 nan 8.210 nan 0.000 0.421 44 D N 3.042 123.474 120.400 0.053 0.000 2.798 44 D HA 0.354 4.996 4.640 0.003 0.000 0.308 44 D C 0.888 177.198 176.300 0.015 0.000 1.187 44 D CA -0.476 53.548 54.000 0.041 0.000 1.033 44 D CB 0.784 41.646 40.800 0.102 0.000 1.445 44 D HN 0.491 nan 8.370 nan 0.000 0.550 45 G N -1.246 107.507 108.800 -0.077 0.000 2.443 45 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 45 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 45 G C 0.886 175.699 174.900 -0.145 0.000 1.131 45 G CA 0.464 45.474 45.100 -0.150 0.000 0.775 45 G HN 0.478 nan 8.290 nan 0.000 0.547 46 Y N 1.181 121.488 120.300 0.011 0.000 2.333 46 Y HA -0.084 4.468 4.550 0.003 0.000 0.290 46 Y C 2.384 178.305 175.900 0.035 0.000 1.144 46 Y CA 1.055 59.168 58.100 0.022 0.000 1.228 46 Y CB 0.107 38.592 38.460 0.042 0.000 0.985 46 Y HN 0.171 nan 8.280 nan 0.000 0.542 47 D N -0.227 120.298 120.400 0.209 0.000 2.350 47 D HA -0.061 4.581 4.640 0.003 0.000 0.216 47 D C 1.648 178.018 176.300 0.116 0.000 0.968 47 D CA 1.032 55.163 54.000 0.218 0.000 0.894 47 D CB 0.018 40.991 40.800 0.289 0.000 0.909 47 D HN 0.385 nan 8.370 nan 0.000 0.520 48 A N 0.010 122.862 122.820 0.053 0.000 2.387 48 A HA 0.214 4.536 4.320 0.003 0.000 0.234 48 A C 1.298 178.877 177.584 -0.008 0.000 1.253 48 A CA -0.186 51.859 52.037 0.013 0.000 0.894 48 A CB 0.022 19.012 19.000 -0.016 0.000 0.963 48 A HN 0.116 nan 8.150 nan 0.000 0.508 49 L N 0.007 121.230 121.223 0.001 0.000 3.094 49 L HA 0.200 4.542 4.340 0.003 0.000 0.254 49 L C 0.120 176.950 176.870 -0.067 0.000 1.298 49 L CA -0.246 54.585 54.840 -0.016 0.000 1.050 49 L CB -0.107 41.969 42.059 0.030 0.000 1.420 49 L HN 0.258 nan 8.230 nan 0.000 0.548 50 S N 0.309 115.947 115.700 -0.102 0.000 3.797 50 S HA -0.083 4.389 4.470 0.003 0.000 0.374 50 S C -1.998 172.364 174.600 -0.397 0.000 0.970 50 S CA -0.118 57.953 58.200 -0.215 0.000 1.177 50 S CB -1.343 61.741 63.200 -0.194 0.000 0.891 50 S HN 0.399 nan 8.310 nan 0.000 0.491 51 P HA 0.457 nan 4.420 nan 0.000 0.276 51 P C -0.415 176.416 177.300 -0.782 0.000 1.261 51 P CA -0.426 62.354 63.100 -0.534 0.000 0.800 51 P CB 0.469 31.891 31.700 -0.463 0.000 1.066 52 Y N -0.979 119.012 120.300 -0.516 0.000 2.419 52 Y HA 0.476 5.028 4.550 0.003 0.000 0.328 52 Y C 0.265 175.841 175.900 -0.540 0.000 1.162 52 Y CA -0.323 57.520 58.100 -0.428 0.000 1.174 52 Y CB 0.938 39.195 38.460 -0.338 0.000 1.228 52 Y HN 0.262 nan 8.280 nan 0.000 0.473 53 Y N 1.673 122.086 120.300 0.188 0.000 2.485 53 Y HA 0.504 5.056 4.550 0.003 0.000 0.345 53 Y C -0.134 175.837 175.900 0.118 0.000 0.998 53 Y CA -1.261 56.867 58.100 0.047 0.000 1.059 53 Y CB 2.071 40.366 38.460 -0.274 0.000 1.234 53 Y HN 0.478 nan 8.280 nan 0.000 0.461 54 M N 5.035 124.796 119.600 0.268 0.000 2.227 54 M HA 0.588 5.070 4.480 0.003 0.000 0.335 54 M C -2.240 174.175 176.300 0.193 0.000 1.053 54 M CA -0.424 55.014 55.300 0.230 0.000 0.973 54 M CB 0.843 33.581 32.600 0.230 0.000 1.623 54 M HN 0.641 nan 8.290 nan 0.000 0.434 55 L N 6.160 127.478 121.223 0.159 0.000 2.329 55 L HA 0.599 4.941 4.340 0.003 0.000 0.279 55 L C -0.836 176.105 176.870 0.117 0.000 1.014 55 L CA -0.796 54.097 54.840 0.089 0.000 0.814 55 L CB 1.973 44.059 42.059 0.044 0.000 1.257 55 L HN 0.752 nan 8.230 nan 0.000 0.424 56 I N 2.617 123.246 120.570 0.097 0.000 2.377 56 I HA 0.345 4.517 4.170 0.003 0.000 0.293 56 I C -0.324 175.863 176.117 0.117 0.000 0.987 56 I CA -0.323 61.037 61.300 0.099 0.000 1.185 56 I CB 1.806 39.862 38.000 0.094 0.000 1.341 56 I HN 0.641 nan 8.210 nan 0.000 0.455 57 Q N 4.851 124.709 119.800 0.098 0.000 2.416 57 Q HA 0.708 5.050 4.340 0.003 0.000 0.279 57 Q C -1.175 174.882 176.000 0.095 0.000 1.101 57 Q CA -0.944 54.944 55.803 0.141 0.000 0.830 57 Q CB 3.171 31.959 28.738 0.084 0.000 1.402 57 Q HN 0.498 nan 8.270 nan 0.000 0.445 58 E N 0.705 121.020 120.200 0.193 0.000 2.481 58 E HA 0.075 4.427 4.350 0.003 0.000 0.301 58 E C -1.488 175.225 176.600 0.188 0.000 0.948 58 E CA -0.304 56.117 56.400 0.035 0.000 0.804 58 E CB 0.836 30.383 29.700 -0.256 0.000 1.265 58 E HN 0.610 nan 8.360 nan 0.000 0.406 59 D N 2.631 123.079 120.400 0.080 0.000 2.737 59 D HA -0.222 4.420 4.640 0.003 0.000 0.233 59 D C 0.367 176.745 176.300 0.131 0.000 1.155 59 D CA 1.958 56.022 54.000 0.107 0.000 0.667 59 D CB -1.483 39.380 40.800 0.105 0.000 1.060 59 D HN 1.059 nan 8.370 nan 0.000 0.427 65 V N 2.741 122.552 119.914 -0.171 0.000 2.458 65 V HA -0.005 4.117 4.120 0.003 0.000 0.287 65 V C 0.145 176.033 176.094 -0.344 0.000 1.009 65 V CA 1.212 63.420 62.300 -0.153 0.000 1.091 65 V CB -0.549 31.180 31.823 -0.157 0.000 0.960 65 V HN 0.678 nan 8.190 nan 0.000 0.476 66 F N 2.631 122.546 119.950 -0.058 0.000 2.704 66 F HA 0.520 5.049 4.527 0.003 0.000 0.304 66 F C 1.278 177.020 175.800 -0.098 0.000 1.094 66 F CA 0.454 58.413 58.000 -0.068 0.000 1.275 66 F CB 0.792 39.759 39.000 -0.055 0.000 1.073 66 F HN 0.624 nan 8.300 nan 0.000 0.586 67 G N -0.667 108.150 108.800 0.029 0.000 2.703 67 G HA2 0.512 4.474 3.960 0.003 0.000 0.294 67 G HA3 0.512 4.474 3.960 0.003 0.000 0.294 67 G C -1.921 172.966 174.900 -0.022 0.000 1.451 67 G CA -0.688 44.379 45.100 -0.054 0.000 0.869 67 G HN 0.196 nan 8.290 nan 0.000 0.516 68 C N -1.187 118.102 119.300 -0.019 0.000 3.239 68 C HA 0.943 5.405 4.460 0.003 0.000 0.329 68 C C -1.857 173.271 174.990 0.230 0.000 1.252 68 C CA -1.096 57.964 59.018 0.070 0.000 1.323 68 C CB 1.329 29.036 27.740 -0.054 0.000 1.663 68 C HN 0.946 nan 8.230 nan 0.000 0.487 69 W N 1.716 123.115 121.300 0.164 0.000 3.217 69 W HA 0.717 5.378 4.660 0.003 0.000 0.323 69 W C -0.834 175.796 176.519 0.185 0.000 1.216 69 W CA -0.531 56.941 57.345 0.212 0.000 1.194 69 W CB 2.115 31.676 29.460 0.169 0.000 1.397 69 W HN 1.142 nan 8.180 nan 0.000 0.537 70 R N 3.181 123.977 120.500 0.493 0.000 2.711 70 R HA 0.776 5.118 4.340 0.003 0.000 0.284 70 R C -1.400 174.945 176.300 0.074 0.000 0.968 70 R CA -0.478 55.798 56.100 0.293 0.000 0.924 70 R CB 1.416 31.899 30.300 0.305 0.000 1.162 70 R HN 0.352 nan 8.270 nan 0.000 0.465 71 I N 4.210 124.754 120.570 -0.043 0.000 2.545 71 I HA 0.392 4.564 4.170 0.003 0.000 0.292 71 I C -0.969 175.084 176.117 -0.108 0.000 1.040 71 I CA -0.374 60.851 61.300 -0.125 0.000 1.068 71 I CB 2.104 39.951 38.000 -0.255 0.000 1.251 71 I HN 0.426 nan 8.210 nan 0.000 0.424 72 L N 4.626 125.777 121.223 -0.119 0.000 2.408 72 L HA 0.499 4.841 4.340 0.003 0.000 0.268 72 L C -0.968 175.847 176.870 -0.092 0.000 0.986 72 L CA -1.058 53.732 54.840 -0.083 0.000 0.820 72 L CB 1.980 44.048 42.059 0.014 0.000 1.303 72 L HN 0.468 nan 8.230 nan 0.000 0.411 73 D N 0.619 121.003 120.400 -0.028 0.000 2.423 73 D HA 0.039 4.681 4.640 0.003 0.000 0.238 73 D C 1.115 177.432 176.300 0.028 0.000 1.142 73 D CA 0.165 54.236 54.000 0.118 0.000 0.884 73 D CB 1.449 42.348 40.800 0.165 0.000 1.199 73 D HN 0.673 nan 8.370 nan 0.000 0.438 74 T N -3.064 111.471 114.554 -0.031 0.000 3.100 74 T HA -0.077 4.275 4.350 0.003 0.000 0.253 74 T C 1.545 176.303 174.700 0.096 0.000 1.118 74 T CA 0.526 62.492 62.100 -0.223 0.000 1.058 74 T CB -0.271 68.388 68.868 -0.348 0.000 0.953 74 T HN 0.435 nan 8.240 nan 0.000 0.515 75 T N -1.068 113.544 114.554 0.098 0.000 3.072 75 T HA 0.335 4.687 4.350 0.003 0.000 0.266 75 T C 1.159 175.933 174.700 0.124 0.000 1.127 75 T CA 0.255 62.418 62.100 0.105 0.000 1.107 75 T CB -0.290 68.620 68.868 0.069 0.000 0.910 75 T HN 0.529 nan 8.240 nan 0.000 0.513 76 G N 1.346 110.238 108.800 0.154 0.000 3.016 76 G HA2 0.648 4.610 3.960 0.003 0.000 0.270 76 G HA3 0.648 4.610 3.960 0.003 0.000 0.270 76 G C -3.098 171.951 174.900 0.249 0.000 1.352 76 G CA -2.067 43.122 45.100 0.149 0.000 1.060 76 G HN 0.071 nan 8.290 nan 0.000 0.538 77 P HA 0.367 nan 4.420 nan 0.000 0.275 77 P C -1.358 176.196 177.300 0.423 0.000 1.227 77 P CA 0.082 63.323 63.100 0.235 0.000 0.781 77 P CB 0.530 32.313 31.700 0.137 0.000 0.906 78 Y N -1.142 119.275 120.300 0.194 0.000 2.625 78 Y HA 0.495 5.047 4.550 0.003 0.000 0.338 78 Y C 0.971 176.793 175.900 -0.130 0.000 1.123 78 Y CA -1.153 56.946 58.100 -0.003 0.000 1.046 78 Y CB 0.642 39.098 38.460 -0.007 0.000 1.299 78 Y HN 0.083 nan 8.280 nan 0.000 0.464 79 M N 1.357 120.770 119.600 -0.312 0.000 2.229 79 M HA -0.058 4.424 4.480 0.003 0.000 0.264 79 M C 1.833 178.094 176.300 -0.065 0.000 1.063 79 M CA 1.484 56.589 55.300 -0.324 0.000 1.114 79 M CB 0.031 32.545 32.600 -0.143 0.000 1.387 79 M HN 0.912 nan 8.290 nan 0.000 0.420 80 L N 0.440 121.665 121.223 0.003 0.000 2.093 80 L HA -0.197 4.145 4.340 0.003 0.000 0.208 80 L C 2.560 179.281 176.870 -0.248 0.000 1.085 80 L CA 1.506 56.344 54.840 -0.003 0.000 0.755 80 L CB -0.257 41.839 42.059 0.062 0.000 0.904 80 L HN 0.281 nan 8.230 nan 0.000 0.435 81 K N -0.182 119.844 120.400 -0.623 0.000 2.116 81 K HA -0.100 4.222 4.320 0.003 0.000 0.203 81 K C 1.080 177.484 176.600 -0.327 0.000 1.052 81 K CA 1.676 57.624 56.287 -0.564 0.000 0.952 81 K CB 0.155 32.110 32.500 -0.907 0.000 0.729 81 K HN 0.405 nan 8.250 nan 0.000 0.446 82 N N -1.388 117.150 118.700 -0.271 0.000 2.181 82 N HA 0.059 4.801 4.740 0.003 0.000 0.207 82 N C 0.273 175.703 175.510 -0.133 0.000 1.182 82 N CA 0.142 53.111 53.050 -0.134 0.000 0.893 82 N CB 1.354 39.825 38.487 -0.028 0.000 1.032 82 N HN -0.025 nan 8.380 nan 0.000 0.513 83 T N -1.202 113.205 114.554 -0.245 0.000 2.989 83 T HA 0.265 4.617 4.350 0.003 0.000 0.250 83 T C -0.054 174.246 174.700 -0.668 0.000 0.981 83 T CA 0.203 62.002 62.100 -0.503 0.000 0.980 83 T CB 0.372 68.806 68.868 -0.724 0.000 1.133 83 T HN 0.039 nan 8.240 nan 0.000 0.489 84 F N 1.629 121.496 119.950 -0.138 0.000 2.831 84 F HA 0.338 4.867 4.527 0.003 0.000 0.355 84 F C -1.934 173.752 175.800 -0.190 0.000 1.341 84 F CA -2.062 55.834 58.000 -0.173 0.000 1.201 84 F CB 1.102 39.982 39.000 -0.200 0.000 1.058 84 F HN -0.005 nan 8.300 nan 0.000 0.514 85 P HA -0.160 nan 4.420 nan 0.000 0.220 85 P C 0.969 178.191 177.300 -0.131 0.000 1.148 85 P CA 1.359 64.392 63.100 -0.112 0.000 0.803 85 P CB 0.230 31.862 31.700 -0.114 0.000 0.782 86 E N 0.442 120.569 120.200 -0.121 0.000 2.171 86 E HA -0.167 4.184 4.350 0.003 0.000 0.197 86 E C 1.922 178.289 176.600 -0.388 0.000 0.997 86 E CA 0.955 57.236 56.400 -0.198 0.000 0.810 86 E CB -1.478 28.142 29.700 -0.133 0.000 0.738 86 E HN 0.298 nan 8.360 nan 0.000 0.467 87 L N 0.115 121.177 121.223 -0.269 0.000 2.552 87 L HA 0.009 4.351 4.340 0.003 0.000 0.227 87 L C 1.881 178.614 176.870 -0.228 0.000 1.146 87 L CA 0.270 54.944 54.840 -0.276 0.000 0.858 87 L CB -0.209 41.783 42.059 -0.111 0.000 0.969 87 L HN 0.169 nan 8.230 nan 0.000 0.451 88 L N -1.108 119.968 121.223 -0.245 0.000 2.376 88 L HA -0.081 4.261 4.340 0.003 0.000 0.219 88 L C 0.619 177.524 176.870 0.058 0.000 1.133 88 L CA 0.187 54.952 54.840 -0.125 0.000 0.816 88 L CB -0.469 41.507 42.059 -0.139 0.000 0.933 88 L HN 0.359 nan 8.230 nan 0.000 0.449 89 H N -0.318 118.783 119.070 0.052 0.000 2.692 89 H HA -0.188 4.370 4.556 0.003 0.000 0.316 89 H C 1.502 176.862 175.328 0.054 0.000 1.176 89 H CA 0.660 56.741 56.048 0.054 0.000 1.142 89 H CB -1.625 28.179 29.762 0.070 0.000 1.475 89 H HN 0.572 nan 8.280 nan 0.000 0.423 90 G N -0.620 108.214 108.800 0.056 0.000 2.212 90 G HA2 -0.365 3.597 3.960 0.003 0.000 0.266 90 G HA3 -0.365 3.597 3.960 0.003 0.000 0.266 90 G C 0.606 175.554 174.900 0.079 0.000 0.978 90 G CA 0.877 46.012 45.100 0.058 0.000 0.632 90 G HN 0.557 nan 8.290 nan 0.000 0.537 91 K N 0.833 121.310 120.400 0.127 0.000 2.230 91 K HA 0.377 4.699 4.320 0.003 0.000 0.253 91 K C 0.488 177.160 176.600 0.121 0.000 1.008 91 K CA -0.166 56.214 56.287 0.155 0.000 0.910 91 K CB 0.851 33.512 32.500 0.267 0.000 0.994 91 K HN 0.439 nan 8.250 nan 0.000 0.495 92 E N 0.431 120.709 120.200 0.131 0.000 2.354 92 E HA 0.189 4.541 4.350 0.003 0.000 0.269 92 E C -0.915 175.760 176.600 0.125 0.000 1.036 92 E CA -0.583 55.878 56.400 0.101 0.000 0.876 92 E CB 0.919 30.677 29.700 0.097 0.000 1.009 92 E HN 0.575 nan 8.360 nan 0.000 0.416 93 A N 5.398 128.262 122.820 0.073 0.000 2.454 93 A HA 0.309 4.631 4.320 0.003 0.000 0.260 93 A C -2.202 175.497 177.584 0.191 0.000 1.106 93 A CA -1.217 50.870 52.037 0.085 0.000 0.780 93 A CB -0.081 18.924 19.000 0.008 0.000 1.044 93 A HN 0.519 nan 8.150 nan 0.000 0.498 94 P HA 0.268 nan 4.420 nan 0.000 0.269 94 P C -0.569 176.864 177.300 0.222 0.000 1.215 94 P CA -0.152 63.088 63.100 0.234 0.000 0.780 94 P CB 0.509 32.353 31.700 0.241 0.000 0.898 95 C N 2.289 121.675 119.300 0.142 0.000 2.892 95 C HA 0.662 5.124 4.460 0.003 0.000 0.360 95 C C -0.937 174.093 174.990 0.067 0.000 1.054 95 C CA 0.056 59.148 59.018 0.123 0.000 1.326 95 C CB -0.966 26.849 27.740 0.126 0.000 1.806 95 C HN 0.649 nan 8.230 nan 0.000 0.490 96 S N 5.665 121.384 115.700 0.032 0.000 2.543 96 S HA 0.650 5.122 4.470 0.003 0.000 0.274 96 S C -2.667 171.890 174.600 -0.071 0.000 1.149 96 S CA -0.610 57.582 58.200 -0.014 0.000 0.866 96 S CB 2.044 65.254 63.200 0.016 0.000 1.111 96 S HN 0.430 nan 8.310 nan 0.000 0.457 97 P HA 0.117 nan 4.420 nan 0.000 0.237 97 P C 0.425 177.464 177.300 -0.436 0.000 1.178 97 P CA 0.704 63.644 63.100 -0.267 0.000 0.766 97 P CB -0.146 31.337 31.700 -0.361 0.000 0.876 98 H N -1.488 117.504 119.070 -0.130 0.000 2.652 98 H HA 0.345 4.903 4.556 0.003 0.000 0.274 98 H C 0.708 175.864 175.328 -0.286 0.000 1.021 98 H CA -0.077 55.829 56.048 -0.237 0.000 1.187 98 H CB 0.681 30.347 29.762 -0.160 0.000 1.505 98 H HN 0.198 nan 8.280 nan 0.000 0.530 99 I N 0.424 120.911 120.570 -0.139 0.000 2.545 99 I HA 0.196 4.368 4.170 0.003 0.000 0.292 99 I C -0.885 175.236 176.117 0.006 0.000 1.040 99 I CA -0.723 60.514 61.300 -0.105 0.000 1.068 99 I CB 2.291 40.278 38.000 -0.022 0.000 1.251 99 I HN -0.126 nan 8.210 nan 0.000 0.424 100 W N 3.242 124.460 121.300 -0.137 0.000 2.882 100 W HA 0.490 5.151 4.660 0.002 0.000 0.345 100 W C -0.245 176.153 176.519 -0.203 0.000 1.125 100 W CA -0.800 56.444 57.345 -0.168 0.000 1.167 100 W CB 1.371 30.750 29.460 -0.136 0.000 1.431 100 W HN 0.364 nan 8.180 nan 0.000 0.543 101 E N 1.853 122.048 120.200 -0.008 0.000 2.179 101 E HA 0.532 4.884 4.350 0.003 0.000 0.275 101 E C -1.159 175.420 176.600 -0.035 0.000 0.945 101 E CA -0.403 55.970 56.400 -0.046 0.000 0.792 101 E CB 1.269 30.925 29.700 -0.074 0.000 1.125 101 E HN 0.379 nan 8.360 nan 0.000 0.397 102 L N 2.746 123.940 121.223 -0.048 0.000 2.334 102 L HA 0.536 4.878 4.340 0.003 0.000 0.275 102 L C 0.015 176.966 176.870 0.136 0.000 1.036 102 L CA -0.561 54.206 54.840 -0.122 0.000 0.807 102 L CB 1.601 43.397 42.059 -0.437 0.000 1.231 102 L HN 0.623 nan 8.230 nan 0.000 0.438 103 S N 0.677 116.540 115.700 0.272 0.000 2.615 103 S HA 0.588 5.060 4.470 0.003 0.000 0.269 103 S C -0.632 174.231 174.600 0.438 0.000 1.161 103 S CA -1.019 57.388 58.200 0.344 0.000 0.817 103 S CB 2.011 65.318 63.200 0.179 0.000 1.131 103 S HN 0.584 nan 8.310 nan 0.000 0.467 104 R N -0.290 120.405 120.500 0.325 0.000 3.336 104 R HA -0.131 4.211 4.340 0.003 0.000 0.260 104 R C -0.734 175.832 176.300 0.444 0.000 1.032 104 R CA 0.420 56.640 56.100 0.199 0.000 0.693 104 R CB -2.568 27.735 30.300 0.005 0.000 1.134 104 R HN 0.765 nan 8.270 nan 0.000 0.433 105 F N 0.583 120.663 119.950 0.216 0.000 2.533 105 F HA 0.269 4.798 4.527 0.003 0.000 0.378 105 F C 0.675 176.452 175.800 -0.037 0.000 1.070 105 F CA 0.033 57.915 58.000 -0.196 0.000 1.172 105 F CB 0.525 39.300 39.000 -0.374 0.000 1.085 105 F HN 0.323 nan 8.300 nan 0.000 0.552 106 A N 8.317 131.009 122.820 -0.213 0.000 2.375 106 A HA 0.687 5.009 4.320 0.003 0.000 0.295 106 A C -1.091 176.265 177.584 -0.380 0.000 1.066 106 A CA -0.551 51.353 52.037 -0.222 0.000 0.722 106 A CB 0.945 19.981 19.000 0.059 0.000 1.206 106 A HN 0.729 nan 8.150 nan 0.000 0.435 107 I N 2.257 122.584 120.570 -0.405 0.000 2.466 107 I HA 0.212 4.384 4.170 0.003 0.000 0.289 107 I C -0.212 175.842 176.117 -0.106 0.000 1.026 107 I CA -0.924 60.209 61.300 -0.279 0.000 1.078 107 I CB 2.056 39.816 38.000 -0.400 0.000 1.249 107 I HN 0.753 nan 8.210 nan 0.000 0.429 108 N N 3.577 122.253 118.700 -0.040 0.000 2.440 108 N HA -0.054 4.688 4.740 0.003 0.000 0.265 108 N C 1.028 176.574 175.510 0.060 0.000 1.239 108 N CA 0.474 53.518 53.050 -0.010 0.000 0.909 108 N CB 0.939 39.413 38.487 -0.023 0.000 1.066 108 N HN 0.662 nan 8.380 nan 0.000 0.474 109 S N 2.213 117.911 115.700 -0.004 0.000 2.458 109 S HA 0.132 4.603 4.470 0.003 0.000 0.223 109 S C 1.283 175.879 174.600 -0.007 0.000 1.019 109 S CA 0.132 58.320 58.200 -0.021 0.000 0.937 109 S CB -0.808 62.339 63.200 -0.088 0.000 0.788 109 S HN 0.612 nan 8.310 nan 0.000 0.511 110 G N 1.062 109.869 108.800 0.011 0.000 2.883 110 G HA2 -0.009 3.953 3.960 0.003 0.000 0.309 110 G HA3 -0.009 3.953 3.960 0.003 0.000 0.309 110 G C 0.476 175.404 174.900 0.046 0.000 1.278 110 G CA 0.160 45.275 45.100 0.025 0.000 1.103 110 G HN 0.523 nan 8.290 nan 0.000 0.676 111 Q N -0.827 118.997 119.800 0.040 0.000 2.170 111 Q HA -0.087 4.255 4.340 0.003 0.000 0.203 111 Q C 2.392 178.414 176.000 0.037 0.000 0.976 111 Q CA 1.509 57.329 55.803 0.029 0.000 0.858 111 Q CB -0.043 28.707 28.738 0.019 0.000 0.907 111 Q HN 0.567 nan 8.270 nan 0.000 0.433 112 K N 0.042 120.505 120.400 0.106 0.000 2.459 112 K HA 0.068 4.390 4.320 0.003 0.000 0.193 112 K C 0.764 177.292 176.600 -0.120 0.000 1.030 112 K CA 0.250 56.600 56.287 0.105 0.000 1.026 112 K CB 0.297 32.975 32.500 0.296 0.000 0.809 112 K HN 0.053 nan 8.250 nan 0.000 0.504 113 G N 1.432 110.209 108.800 -0.039 0.000 2.624 113 G HA2 -0.041 3.921 3.960 0.003 0.000 0.292 113 G HA3 -0.041 3.921 3.960 0.003 0.000 0.292 113 G C 0.132 174.896 174.900 -0.227 0.000 0.777 113 G CA -0.292 44.686 45.100 -0.203 0.000 1.883 113 G HN 0.089 nan 8.290 nan 0.000 0.505 114 S N 1.745 117.228 115.700 -0.361 0.000 2.701 114 S HA 0.001 4.473 4.470 0.003 0.000 0.220 114 S C 1.461 175.975 174.600 -0.144 0.000 0.954 114 S CA -0.045 58.028 58.200 -0.212 0.000 0.936 114 S CB 0.207 63.279 63.200 -0.213 0.000 0.777 114 S HN 0.540 nan 8.310 nan 0.000 0.518 115 L N 0.234 121.381 121.223 -0.128 0.000 2.653 115 L HA 0.578 4.920 4.340 0.003 0.000 0.230 115 L C 0.752 177.606 176.870 -0.025 0.000 1.055 115 L CA 1.264 56.063 54.840 -0.069 0.000 0.880 115 L CB 0.100 42.119 42.059 -0.067 0.000 1.195 115 L HN 0.343 nan 8.230 nan 0.000 0.492 116 G N -0.731 108.065 108.800 -0.005 0.000 2.297 116 G HA2 -0.142 3.820 3.960 0.003 0.000 0.209 116 G HA3 -0.142 3.820 3.960 0.003 0.000 0.209 116 G C -0.239 174.736 174.900 0.126 0.000 1.267 116 G CA 0.031 45.163 45.100 0.053 0.000 1.127 116 G HN 0.393 nan 8.290 nan 0.000 0.498 117 F N -0.773 119.151 119.950 -0.044 0.000 2.149 117 F HA 0.204 4.733 4.527 0.003 0.000 0.332 117 F C 2.409 178.192 175.800 -0.027 0.000 0.892 117 F CA 1.600 59.568 58.000 -0.053 0.000 1.098 117 F CB -0.450 38.506 39.000 -0.073 0.000 1.247 117 F HN 0.518 nan 8.300 nan 0.000 0.627 118 S N 1.185 117.053 115.700 0.281 0.000 2.368 118 S HA -0.247 4.225 4.470 0.003 0.000 0.226 118 S C 1.166 175.767 174.600 0.002 0.000 1.044 118 S CA 2.225 60.505 58.200 0.133 0.000 1.062 118 S CB -0.654 62.618 63.200 0.120 0.000 0.931 118 S HN 0.495 nan 8.310 nan 0.000 0.440 119 D N 0.515 120.923 120.400 0.013 0.000 2.123 119 D HA -0.029 4.613 4.640 0.003 0.000 0.200 119 D C 2.100 178.380 176.300 -0.033 0.000 0.976 119 D CA 0.791 54.787 54.000 -0.006 0.000 0.831 119 D CB -0.888 39.917 40.800 0.008 0.000 0.974 119 D HN 0.418 nan 8.370 nan 0.000 0.469 120 C N 0.793 120.052 119.300 -0.068 0.000 2.363 120 C HA -0.259 4.202 4.460 0.003 0.000 0.274 120 C C 2.721 177.663 174.990 -0.080 0.000 1.183 120 C CA 2.062 61.027 59.018 -0.090 0.000 1.771 120 C CB -1.167 26.480 27.740 -0.155 0.000 2.059 120 C HN 0.368 nan 8.230 nan 0.000 0.455 121 T N 1.202 115.664 114.554 -0.153 0.000 2.720 121 T HA -0.225 4.127 4.350 0.003 0.000 0.268 121 T C 1.558 176.277 174.700 0.030 0.000 1.037 121 T CA 1.691 63.764 62.100 -0.045 0.000 1.144 121 T CB -0.560 68.253 68.868 -0.090 0.000 0.864 121 T HN 0.592 nan 8.240 nan 0.000 0.444 122 L N 1.582 122.809 121.223 0.007 0.000 1.971 122 L HA -0.153 4.189 4.340 0.003 0.000 0.215 122 L C 2.427 179.323 176.870 0.043 0.000 1.072 122 L CA 1.932 56.782 54.840 0.017 0.000 0.758 122 L CB -0.625 41.434 42.059 0.001 0.000 0.889 122 L HN 0.071 nan 8.230 nan 0.000 0.433 123 E N 0.012 120.239 120.200 0.046 0.000 2.085 123 E HA -0.224 4.128 4.350 0.003 0.000 0.194 123 E C 2.209 178.883 176.600 0.123 0.000 0.994 123 E CA 1.409 57.852 56.400 0.071 0.000 0.801 123 E CB -0.579 29.154 29.700 0.056 0.000 0.743 123 E HN 0.681 nan 8.360 nan 0.000 0.453 124 A N 0.954 123.868 122.820 0.156 0.000 1.908 124 A HA -0.200 4.122 4.320 0.003 0.000 0.218 124 A C 2.193 179.977 177.584 0.334 0.000 1.181 124 A CA 2.038 54.242 52.037 0.279 0.000 0.627 124 A CB -0.428 18.779 19.000 0.344 0.000 0.818 124 A HN 0.236 nan 8.150 nan 0.000 0.445 125 M N -0.384 119.385 119.600 0.282 0.000 2.319 125 M HA -0.005 4.477 4.480 0.003 0.000 0.265 125 M C 1.943 178.304 176.300 0.101 0.000 1.068 125 M CA 1.204 56.630 55.300 0.208 0.000 1.118 125 M CB -0.263 32.440 32.600 0.172 0.000 1.395 125 M HN 0.394 nan 8.290 nan 0.000 0.435 126 R N -0.400 120.150 120.500 0.083 0.000 2.066 126 R HA -0.008 4.334 4.340 0.003 0.000 0.232 126 R C 2.244 178.688 176.300 0.240 0.000 1.131 126 R CA 1.511 57.670 56.100 0.099 0.000 0.955 126 R CB -0.905 29.462 30.300 0.111 0.000 0.851 126 R HN 0.462 nan 8.270 nan 0.000 0.432 127 A N 1.303 124.241 122.820 0.196 0.000 1.898 127 A HA -0.123 4.198 4.320 0.003 0.000 0.216 127 A C 2.093 179.793 177.584 0.194 0.000 1.181 127 A CA 0.922 53.074 52.037 0.191 0.000 0.620 127 A CB -0.391 18.703 19.000 0.157 0.000 0.819 127 A HN 0.180 nan 8.150 nan 0.000 0.442 128 L N -0.229 121.094 121.223 0.166 0.000 2.056 128 L HA -0.000 4.341 4.340 0.003 0.000 0.207 128 L C 2.683 179.641 176.870 0.146 0.000 1.078 128 L CA 2.079 56.994 54.840 0.125 0.000 0.749 128 L CB -0.876 41.177 42.059 -0.010 0.000 0.901 128 L HN 0.340 nan 8.230 nan 0.000 0.433 129 A N -0.648 122.247 122.820 0.126 0.000 2.015 129 A HA -0.217 4.105 4.320 0.003 0.000 0.219 129 A C 2.515 180.188 177.584 0.148 0.000 1.163 129 A CA 1.650 53.757 52.037 0.116 0.000 0.646 129 A CB -0.574 18.499 19.000 0.122 0.000 0.806 129 A HN 0.511 nan 8.150 nan 0.000 0.448 130 R N -2.133 118.491 120.500 0.207 0.000 2.062 130 R HA -0.128 4.214 4.340 0.003 0.000 0.226 130 R C 2.068 178.433 176.300 0.110 0.000 1.125 130 R CA 1.547 57.725 56.100 0.130 0.000 0.966 130 R CB -0.547 29.839 30.300 0.143 0.000 0.861 130 R HN 0.502 nan 8.270 nan 0.000 0.433 131 Y N 1.415 121.744 120.300 0.049 0.000 2.165 131 Y HA -0.202 4.350 4.550 0.002 0.000 0.286 131 Y C 2.214 178.136 175.900 0.038 0.000 1.155 131 Y CA 2.216 60.349 58.100 0.054 0.000 1.164 131 Y CB -0.114 38.397 38.460 0.086 0.000 0.978 131 Y HN 0.118 nan 8.280 nan 0.000 0.513 132 S N 0.227 116.001 115.700 0.123 0.000 2.371 132 S HA -0.145 4.327 4.470 0.003 0.000 0.224 132 S C 2.019 176.433 174.600 -0.310 0.000 1.029 132 S CA 1.427 59.522 58.200 -0.176 0.000 0.978 132 S CB -0.551 62.575 63.200 -0.123 0.000 0.833 132 S HN 0.436 nan 8.310 nan 0.000 0.466 133 L N 1.308 122.434 121.223 -0.161 0.000 2.093 133 L HA -0.099 4.243 4.340 0.003 0.000 0.208 133 L C 2.579 179.344 176.870 -0.176 0.000 1.085 133 L CA 1.129 55.874 54.840 -0.158 0.000 0.755 133 L CB -0.477 41.530 42.059 -0.087 0.000 0.904 133 L HN 0.317 nan 8.230 nan 0.000 0.435 134 Q N -0.331 119.369 119.800 -0.168 0.000 2.437 134 Q HA -0.082 4.260 4.340 0.003 0.000 0.210 134 Q C 0.734 176.600 176.000 -0.224 0.000 0.972 134 Q CA 0.577 56.277 55.803 -0.171 0.000 0.903 134 Q CB 0.042 28.696 28.738 -0.140 0.000 0.967 134 Q HN 0.471 nan 8.270 nan 0.000 0.486 135 N N 0.853 119.363 118.700 -0.316 0.000 2.328 135 N HA -0.019 4.723 4.740 0.003 0.000 0.247 135 N C -0.722 174.612 175.510 -0.293 0.000 1.165 135 N CA 0.136 53.000 53.050 -0.309 0.000 0.873 135 N CB 0.722 38.987 38.487 -0.371 0.000 1.125 135 N HN 0.110 nan 8.380 nan 0.000 0.513 136 D N 1.022 121.282 120.400 -0.233 0.000 2.772 136 D HA -0.169 4.473 4.640 0.003 0.000 0.233 136 D C -0.563 175.623 176.300 -0.190 0.000 1.143 136 D CA 0.559 54.460 54.000 -0.165 0.000 0.700 136 D CB -0.779 39.996 40.800 -0.042 0.000 1.076 136 D HN 0.238 nan 8.370 nan 0.000 0.430 137 I N 1.704 122.051 120.570 -0.373 0.000 2.353 137 I HA 0.078 4.250 4.170 0.003 0.000 0.293 137 I C 1.827 177.782 176.117 -0.271 0.000 0.992 137 I CA -0.126 60.907 61.300 -0.444 0.000 1.268 137 I CB 1.613 39.076 38.000 -0.895 0.000 1.387 137 I HN 0.079 nan 8.210 nan 0.000 0.478 138 Q N 3.188 122.873 119.800 -0.191 0.000 2.396 138 Q HA 0.171 4.512 4.340 0.003 0.000 0.209 138 Q C -0.185 175.751 176.000 -0.107 0.000 0.906 138 Q CA 0.467 56.185 55.803 -0.141 0.000 0.927 138 Q CB 0.607 29.271 28.738 -0.122 0.000 1.069 138 Q HN 0.598 nan 8.270 nan 0.000 0.523 139 T N 1.607 116.096 114.554 -0.109 0.000 2.952 139 T HA 0.556 4.908 4.350 0.003 0.000 0.305 139 T C -0.950 173.717 174.700 -0.056 0.000 1.064 139 T CA -0.560 61.503 62.100 -0.063 0.000 1.008 139 T CB 1.778 70.631 68.868 -0.026 0.000 1.078 139 T HN 0.050 nan 8.240 nan 0.000 0.459 140 L N 3.301 124.507 121.223 -0.029 0.000 2.296 140 L HA 0.780 5.121 4.340 0.003 0.000 0.286 140 L C 0.167 177.064 176.870 0.046 0.000 1.023 140 L CA -1.155 53.680 54.840 -0.007 0.000 0.812 140 L CB 1.545 43.569 42.059 -0.058 0.000 1.223 140 L HN 0.485 nan 8.230 nan 0.000 0.421 141 V N -0.025 119.935 119.914 0.076 0.000 2.881 141 V HA 0.905 5.027 4.120 0.003 0.000 0.316 141 V C -0.308 175.867 176.094 0.134 0.000 1.070 141 V CA -0.316 62.084 62.300 0.167 0.000 0.976 141 V CB 1.872 33.843 31.823 0.247 0.000 1.038 141 V HN 0.826 nan 8.190 nan 0.000 0.446 142 T N 1.133 115.797 114.554 0.183 0.000 2.830 142 T HA 0.532 4.884 4.350 0.003 0.000 0.322 142 T C -1.696 173.118 174.700 0.190 0.000 1.501 142 T CA -0.274 61.936 62.100 0.182 0.000 1.036 142 T CB 1.794 70.770 68.868 0.180 0.000 1.379 142 T HN 0.876 nan 8.240 nan 0.000 0.493 143 V N 3.634 123.660 119.914 0.187 0.000 2.350 143 V HA 0.714 4.836 4.120 0.003 0.000 0.276 143 V C 0.577 176.832 176.094 0.267 0.000 1.028 143 V CA -0.091 62.274 62.300 0.109 0.000 0.860 143 V CB 1.019 32.757 31.823 -0.142 0.000 0.990 143 V HN 1.062 nan 8.190 nan 0.000 0.453 144 T N 2.966 117.685 114.554 0.275 0.000 2.618 144 T HA 0.594 4.946 4.350 0.003 0.000 0.286 144 T C -0.005 174.891 174.700 0.326 0.000 1.027 144 T CA 0.249 62.556 62.100 0.345 0.000 1.063 144 T CB 2.007 71.034 68.868 0.266 0.000 1.440 144 T HN 0.758 nan 8.240 nan 0.000 0.505 145 T N -0.509 114.192 114.554 0.244 0.000 2.912 145 T HA 0.492 4.844 4.350 0.003 0.000 0.280 145 T C 1.480 176.257 174.700 0.129 0.000 0.989 145 T CA -0.389 61.827 62.100 0.194 0.000 0.995 145 T CB 0.809 69.756 68.868 0.132 0.000 1.077 145 T HN 0.278 nan 8.240 nan 0.000 0.531 146 V N 1.656 121.617 119.914 0.078 0.000 2.469 146 V HA -0.043 4.079 4.120 0.003 0.000 0.251 146 V C 2.856 178.972 176.094 0.037 0.000 1.064 146 V CA 2.341 64.659 62.300 0.029 0.000 1.066 146 V CB -1.610 30.161 31.823 -0.086 0.000 0.667 146 V HN 1.116 nan 8.190 nan 0.000 0.461 147 G N -0.026 108.799 108.800 0.041 0.000 2.491 147 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 147 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 147 G C 1.652 176.602 174.900 0.082 0.000 1.180 147 G CA 1.350 46.480 45.100 0.051 0.000 0.774 147 G HN 0.399 nan 8.290 nan 0.000 0.562 148 V N 0.967 120.946 119.914 0.108 0.000 2.548 148 V HA -0.116 4.006 4.120 0.003 0.000 0.249 148 V C 2.561 178.718 176.094 0.104 0.000 1.055 148 V CA 2.073 64.450 62.300 0.128 0.000 1.065 148 V CB -0.165 31.752 31.823 0.157 0.000 0.681 148 V HN 0.660 nan 8.190 nan 0.000 0.462 149 E N 1.564 121.824 120.200 0.100 0.000 2.070 149 E HA -0.319 4.033 4.350 0.003 0.000 0.197 149 E C 2.206 178.847 176.600 0.069 0.000 1.004 149 E CA 2.071 58.525 56.400 0.090 0.000 0.805 149 E CB -0.150 29.605 29.700 0.093 0.000 0.744 149 E HN 0.778 nan 8.360 nan 0.000 0.451 150 K N 0.016 120.451 120.400 0.059 0.000 2.217 150 K HA -0.106 4.216 4.320 0.003 0.000 0.202 150 K C 2.244 178.874 176.600 0.050 0.000 1.051 150 K CA 1.121 57.436 56.287 0.047 0.000 0.952 150 K CB -0.293 32.227 32.500 0.034 0.000 0.736 150 K HN 0.183 nan 8.250 nan 0.000 0.453 151 M N 0.903 120.542 119.600 0.064 0.000 2.279 151 M HA -0.023 4.459 4.480 0.003 0.000 0.264 151 M C 1.717 178.050 176.300 0.054 0.000 1.062 151 M CA 1.567 56.908 55.300 0.068 0.000 1.099 151 M CB -0.305 32.354 32.600 0.097 0.000 1.394 151 M HN 0.347 nan 8.290 nan 0.000 0.426 152 M N -0.426 119.208 119.600 0.055 0.000 2.429 152 M HA -0.023 4.459 4.480 0.003 0.000 0.265 152 M C 2.066 178.387 176.300 0.034 0.000 1.120 152 M CA 0.706 56.034 55.300 0.047 0.000 1.173 152 M CB -0.261 32.374 32.600 0.059 0.000 1.343 152 M HN 0.336 nan 8.290 nan 0.000 0.464 153 I N -0.980 119.612 120.570 0.036 0.000 2.335 153 I HA -0.284 3.888 4.170 0.003 0.000 0.251 153 I C 2.074 178.203 176.117 0.020 0.000 1.129 153 I CA 1.615 62.931 61.300 0.026 0.000 1.402 153 I CB -0.481 37.535 38.000 0.027 0.000 1.069 153 I HN 0.252 nan 8.210 nan 0.000 0.424 154 R N 1.495 122.009 120.500 0.024 0.000 2.090 154 R HA 0.047 4.388 4.340 0.003 0.000 0.228 154 R C 2.348 178.657 176.300 0.015 0.000 1.110 154 R CA 1.297 57.409 56.100 0.020 0.000 0.973 154 R CB -0.353 29.962 30.300 0.024 0.000 0.869 154 R HN 0.537 nan 8.270 nan 0.000 0.440 155 A N 0.060 122.890 122.820 0.015 0.000 2.239 155 A HA 0.141 4.463 4.320 0.003 0.000 0.209 155 A C 1.405 178.986 177.584 -0.005 0.000 1.171 155 A CA 1.036 53.076 52.037 0.005 0.000 0.768 155 A CB -0.218 18.785 19.000 0.004 0.000 0.790 155 A HN 0.505 nan 8.150 nan 0.000 0.478 156 G N -2.250 106.550 108.800 -0.000 0.000 2.194 156 G HA2 -0.171 3.791 3.960 0.003 0.000 0.236 156 G HA3 -0.171 3.791 3.960 0.003 0.000 0.236 156 G C 0.002 174.898 174.900 -0.007 0.000 0.987 156 G CA 0.116 45.214 45.100 -0.004 0.000 0.635 156 G HN 0.320 nan 8.290 nan 0.000 0.520 157 L N 1.341 122.561 121.223 -0.005 0.000 2.476 157 L HA 0.512 4.853 4.340 0.003 0.000 0.264 157 L C 0.565 177.433 176.870 -0.003 0.000 1.224 157 L CA -0.201 54.634 54.840 -0.007 0.000 0.821 157 L CB 0.608 42.666 42.059 -0.001 0.000 1.101 157 L HN 0.242 nan 8.230 nan 0.000 0.488 158 D N 0.951 121.347 120.400 -0.006 0.000 2.359 158 D HA 0.434 5.076 4.640 0.003 0.000 0.230 158 D C -1.302 174.994 176.300 -0.007 0.000 1.118 158 D CA -0.071 53.924 54.000 -0.008 0.000 0.844 158 D CB 0.677 41.468 40.800 -0.014 0.000 1.059 158 D HN 0.134 nan 8.370 nan 0.000 0.493 159 V N 3.149 123.062 119.914 -0.002 0.000 2.733 159 V HA 0.584 4.706 4.120 0.003 0.000 0.306 159 V C -0.208 175.886 176.094 0.001 0.000 1.084 159 V CA -0.750 61.555 62.300 0.009 0.000 0.905 159 V CB 1.721 33.562 31.823 0.028 0.000 1.010 159 V HN 0.688 nan 8.190 nan 0.000 0.424 160 S N 4.854 120.545 115.700 -0.014 0.000 2.627 160 S HA 0.846 5.318 4.470 0.003 0.000 0.283 160 S C -0.890 173.695 174.600 -0.026 0.000 1.127 160 S CA -0.978 57.202 58.200 -0.035 0.000 0.863 160 S CB 2.671 65.823 63.200 -0.081 0.000 1.121 160 S HN 0.963 nan 8.310 nan 0.000 0.479 161 R N 0.201 120.696 120.500 -0.008 0.000 2.732 161 R HA 0.524 4.866 4.340 0.003 0.000 0.278 161 R C -0.607 175.706 176.300 0.022 0.000 0.976 161 R CA -0.684 55.462 56.100 0.077 0.000 0.963 161 R CB 0.526 30.904 30.300 0.130 0.000 1.150 161 R HN 0.596 nan 8.270 nan 0.000 0.478 162 F N 0.648 120.659 119.950 0.102 0.000 2.259 162 F HA 0.197 4.726 4.527 0.003 0.000 0.298 162 F C 1.464 177.348 175.800 0.139 0.000 1.088 162 F CA 1.872 59.944 58.000 0.122 0.000 1.358 162 F CB 0.249 39.335 39.000 0.145 0.000 1.040 162 F HN 0.905 nan 8.300 nan 0.000 0.505 163 G N -2.083 106.899 108.800 0.303 0.000 2.428 163 G HA2 0.362 4.323 3.960 0.003 0.000 0.304 163 G HA3 0.362 4.323 3.960 0.003 0.000 0.304 163 G C -3.031 171.804 174.900 -0.109 0.000 1.303 163 G CA -1.022 44.070 45.100 -0.014 0.000 0.825 163 G HN -0.389 nan 8.290 nan 0.000 0.484 164 P HA 0.142 nan 4.420 nan 0.000 0.267 164 P C 0.110 177.403 177.300 -0.013 0.000 1.200 164 P CA -0.058 62.887 63.100 -0.258 0.000 0.772 164 P CB 0.074 31.545 31.700 -0.382 0.000 0.855 165 H N 2.118 121.246 119.070 0.096 0.000 2.836 165 H HA 0.317 4.875 4.556 0.003 0.000 0.368 165 H C -0.571 174.822 175.328 0.108 0.000 1.164 165 H CA -0.069 56.046 56.048 0.111 0.000 1.425 165 H CB 0.224 30.036 29.762 0.083 0.000 1.414 165 H HN 0.273 nan 8.280 nan 0.000 0.614 166 L N 0.941 122.285 121.223 0.203 0.000 2.393 166 L HA 0.283 4.625 4.340 0.003 0.000 0.260 166 L C 0.134 177.080 176.870 0.127 0.000 1.002 166 L CA -1.127 53.785 54.840 0.121 0.000 0.818 166 L CB 2.632 44.725 42.059 0.058 0.000 1.369 166 L HN 0.600 nan 8.230 nan 0.000 0.412 167 K N 3.226 123.691 120.400 0.108 0.000 2.363 167 K HA 0.279 4.601 4.320 0.003 0.000 0.289 167 K C -1.103 175.528 176.600 0.052 0.000 1.063 167 K CA -0.208 56.139 56.287 0.099 0.000 0.967 167 K CB 0.335 32.891 32.500 0.092 0.000 0.987 167 K HN 0.361 nan 8.250 nan 0.000 0.473 168 I N 4.838 125.437 120.570 0.048 0.000 2.382 168 I HA 0.196 4.368 4.170 0.003 0.000 0.286 168 I C 1.202 177.416 176.117 0.161 0.000 1.002 168 I CA 0.041 61.320 61.300 -0.035 0.000 1.135 168 I CB 0.206 37.950 38.000 -0.427 0.000 1.288 168 I HN 1.033 nan 8.210 nan 0.000 0.448 169 G N 7.520 116.414 108.800 0.156 0.000 2.634 169 G HA2 -0.328 3.634 3.960 0.003 0.000 0.318 169 G HA3 -0.328 3.634 3.960 0.003 0.000 0.318 169 G C 0.709 175.719 174.900 0.183 0.000 1.207 169 G CA 0.752 45.987 45.100 0.225 0.000 0.987 169 G HN 0.807 nan 8.290 nan 0.000 0.547 170 I N -1.048 119.639 120.570 0.196 0.000 3.928 170 I HA 0.495 4.667 4.170 0.003 0.000 0.335 170 I C 0.091 176.289 176.117 0.134 0.000 1.325 170 I CA -0.029 61.347 61.300 0.126 0.000 1.107 170 I CB 0.262 38.311 38.000 0.081 0.000 1.014 170 I HN 0.159 nan 8.210 nan 0.000 0.400 171 E N 2.280 122.612 120.200 0.220 0.000 2.227 171 E HA 0.457 4.809 4.350 0.003 0.000 0.268 171 E C -0.640 176.070 176.600 0.184 0.000 0.990 171 E CA -0.701 55.827 56.400 0.214 0.000 0.856 171 E CB 1.439 31.350 29.700 0.351 0.000 1.159 171 E HN 0.260 nan 8.360 nan 0.000 0.401 172 R N 0.642 121.222 120.500 0.134 0.000 2.205 172 R HA 0.495 4.837 4.340 0.003 0.000 0.342 172 R C -0.344 176.048 176.300 0.153 0.000 1.058 172 R CA -0.302 55.869 56.100 0.118 0.000 0.904 172 R CB 0.929 31.212 30.300 -0.028 0.000 1.089 172 R HN 0.410 nan 8.270 nan 0.000 0.471 173 A N 2.626 125.547 122.820 0.168 0.000 2.320 173 A HA 0.715 5.037 4.320 0.003 0.000 0.334 173 A C -0.852 176.813 177.584 0.135 0.000 1.147 173 A CA -0.650 51.474 52.037 0.146 0.000 0.820 173 A CB 1.843 20.803 19.000 -0.066 0.000 1.218 173 A HN 0.468 nan 8.150 nan 0.000 0.482 174 V N 0.049 120.043 119.914 0.134 0.000 3.087 174 V HA 0.755 4.877 4.120 0.003 0.000 0.306 174 V C -0.411 175.766 176.094 0.139 0.000 1.187 174 V CA -0.079 62.320 62.300 0.164 0.000 0.999 174 V CB 2.090 34.039 31.823 0.212 0.000 1.049 174 V HN 1.737 nan 8.190 nan 0.000 0.431 175 A N 5.981 128.907 122.820 0.177 0.000 2.289 175 A HA 0.820 5.142 4.320 0.003 0.000 0.298 175 A C -0.826 177.003 177.584 0.408 0.000 1.208 175 A CA -0.425 51.742 52.037 0.216 0.000 0.845 175 A CB 0.246 19.288 19.000 0.069 0.000 1.125 175 A HN 0.849 nan 8.150 nan 0.000 0.517 176 L N 2.900 124.336 121.223 0.354 0.000 2.334 176 L HA 0.630 4.972 4.340 0.003 0.000 0.273 176 L C 0.471 177.551 176.870 0.349 0.000 1.013 176 L CA -0.878 54.146 54.840 0.307 0.000 0.816 176 L CB 1.811 43.986 42.059 0.194 0.000 1.278 176 L HN 0.889 nan 8.230 nan 0.000 0.431 177 R N 2.009 122.600 120.500 0.152 0.000 2.295 177 R HA 0.628 4.970 4.340 0.003 0.000 0.324 177 R C -1.427 174.889 176.300 0.027 0.000 0.968 177 R CA -0.640 55.506 56.100 0.076 0.000 0.837 177 R CB 1.337 31.591 30.300 -0.076 0.000 1.133 177 R HN 0.368 nan 8.270 nan 0.000 0.450 178 I N 3.205 123.794 120.570 0.032 0.000 2.359 178 I HA 0.122 4.294 4.170 0.003 0.000 0.284 178 I C -0.044 176.065 176.117 -0.013 0.000 1.018 178 I CA -0.403 60.902 61.300 0.008 0.000 1.173 178 I CB 1.621 39.623 38.000 0.003 0.000 1.326 178 I HN 0.470 nan 8.210 nan 0.000 0.462 179 E N 6.824 127.010 120.200 -0.022 0.000 2.324 179 E HA 0.172 4.524 4.350 0.003 0.000 0.271 179 E C 0.116 176.698 176.600 -0.030 0.000 1.028 179 E CA -0.106 56.275 56.400 -0.032 0.000 0.890 179 E CB 1.175 30.854 29.700 -0.035 0.000 1.004 179 E HN 0.503 nan 8.360 nan 0.000 0.431 180 L N 3.654 124.853 121.223 -0.040 0.000 2.939 180 L HA 0.021 4.363 4.340 0.003 0.000 0.239 180 L C 0.718 177.576 176.870 -0.019 0.000 1.325 180 L CA -0.506 54.317 54.840 -0.027 0.000 1.170 180 L CB -1.134 40.901 42.059 -0.041 0.000 1.538 180 L HN 0.326 nan 8.230 nan 0.000 0.452 181 N N 0.506 119.195 118.700 -0.019 0.000 2.385 181 N HA 0.180 4.922 4.740 0.003 0.000 0.291 181 N C 1.294 176.806 175.510 0.003 0.000 1.298 181 N CA 0.120 53.159 53.050 -0.018 0.000 0.955 181 N CB 0.254 38.726 38.487 -0.025 0.000 1.096 181 N HN -0.015 nan 8.380 nan 0.000 0.543 182 A N -0.624 122.196 122.820 0.000 0.000 1.877 182 A HA -0.182 4.140 4.320 0.003 0.000 0.216 182 A C 2.036 179.631 177.584 0.018 0.000 1.186 182 A CA 1.805 53.850 52.037 0.012 0.000 0.620 182 A CB -0.979 18.021 19.000 0.000 0.000 0.822 182 A HN 0.767 nan 8.150 nan 0.000 0.443 183 K N -0.832 119.571 120.400 0.006 0.000 2.063 183 K HA -0.172 4.150 4.320 0.003 0.000 0.208 183 K C 2.003 178.605 176.600 0.003 0.000 1.048 183 K CA 1.991 58.280 56.287 0.004 0.000 0.928 183 K CB -0.389 32.109 32.500 -0.003 0.000 0.713 183 K HN 0.457 nan 8.250 nan 0.000 0.442 184 T N 1.281 115.836 114.554 0.002 0.000 2.708 184 T HA -0.139 4.213 4.350 0.003 0.000 0.266 184 T C 1.871 176.568 174.700 -0.005 0.000 1.037 184 T CA 1.387 63.482 62.100 -0.009 0.000 1.146 184 T CB -0.146 68.718 68.868 -0.006 0.000 0.865 184 T HN 0.383 nan 8.240 nan 0.000 0.435 185 Q N 0.115 119.952 119.800 0.062 0.000 2.084 185 Q HA -0.040 4.302 4.340 0.003 0.000 0.202 185 Q C 2.356 178.455 176.000 0.165 0.000 0.978 185 Q CA 1.266 57.185 55.803 0.192 0.000 0.844 185 Q CB -0.363 28.491 28.738 0.193 0.000 0.898 185 Q HN 0.530 nan 8.270 nan 0.000 0.426 186 I N 0.447 121.066 120.570 0.082 0.000 2.202 186 I HA -0.251 3.920 4.170 0.003 0.000 0.242 186 I C 2.458 178.583 176.117 0.013 0.000 1.091 186 I CA 0.857 62.194 61.300 0.063 0.000 1.368 186 I CB -0.452 37.571 38.000 0.038 0.000 1.058 186 I HN 0.137 nan 8.210 nan 0.000 0.410 187 A N 1.128 123.936 122.820 -0.021 0.000 1.892 187 A HA -0.209 4.113 4.320 0.003 0.000 0.218 187 A C 2.312 179.826 177.584 -0.116 0.000 1.188 187 A CA 1.769 53.775 52.037 -0.052 0.000 0.631 187 A CB -0.985 17.987 19.000 -0.046 0.000 0.822 187 A HN 0.408 nan 8.150 nan 0.000 0.447 188 L N -3.004 118.075 121.223 -0.241 0.000 2.109 188 L HA -0.119 4.223 4.340 0.003 0.000 0.207 188 L C 2.108 178.644 176.870 -0.557 0.000 1.086 188 L CA 1.309 55.837 54.840 -0.519 0.000 0.760 188 L CB -0.321 41.138 42.059 -1.000 0.000 0.910 188 L HN 0.589 nan 8.230 nan 0.000 0.437 189 Y N -1.964 118.346 120.300 0.017 0.000 2.426 189 Y HA 0.344 4.896 4.550 0.003 0.000 0.249 189 Y C 1.758 177.665 175.900 0.013 0.000 1.103 189 Y CA 0.284 58.393 58.100 0.016 0.000 1.256 189 Y CB 0.926 39.395 38.460 0.013 0.000 1.208 189 Y HN 0.140 nan 8.280 nan 0.000 0.519 190 G N -0.006 108.870 108.800 0.127 0.000 2.234 190 G HA2 -0.092 3.870 3.960 0.003 0.000 0.235 190 G HA3 -0.092 3.870 3.960 0.003 0.000 0.235 190 G C 0.505 175.455 174.900 0.084 0.000 0.997 190 G CA -0.093 45.056 45.100 0.081 0.000 0.623 190 G HN 0.825 nan 8.290 nan 0.000 0.514 191 G N -1.602 107.272 108.800 0.124 0.000 2.753 191 G HA2 0.632 4.594 3.960 0.003 0.000 0.303 191 G HA3 0.632 4.594 3.960 0.003 0.000 0.303 191 G C -0.873 174.090 174.900 0.104 0.000 1.242 191 G CA 0.244 45.396 45.100 0.086 0.000 0.810 191 G HN 1.009 nan 8.290 nan 0.000 0.515 192 V N 1.779 121.722 119.914 0.049 0.000 2.530 192 V HA 0.279 4.401 4.120 0.003 0.000 0.282 192 V C 0.742 176.821 176.094 -0.025 0.000 1.048 192 V CA -0.601 61.716 62.300 0.027 0.000 0.997 192 V CB 1.300 33.125 31.823 0.003 0.000 0.987 192 V HN 0.567 nan 8.190 nan 0.000 0.477 193 L N 6.127 127.308 121.223 -0.069 0.000 2.416 193 L HA 0.324 4.665 4.340 0.003 0.000 0.272 193 L C -0.531 176.262 176.870 -0.128 0.000 1.161 193 L CA 0.372 55.092 54.840 -0.201 0.000 0.845 193 L CB 1.420 43.311 42.059 -0.280 0.000 1.119 193 L HN 0.452 nan 8.230 nan 0.000 0.464 194 V N 5.545 125.383 119.914 -0.126 0.000 2.407 194 V HA 0.318 4.440 4.120 0.003 0.000 0.291 194 V C -0.001 176.041 176.094 -0.087 0.000 1.018 194 V CA -0.763 61.485 62.300 -0.086 0.000 0.842 194 V CB 1.754 33.540 31.823 -0.061 0.000 0.996 194 V HN 0.753 nan 8.190 nan 0.000 0.426 195 E N 4.174 124.328 120.200 -0.078 0.000 2.197 195 E HA 0.368 4.720 4.350 0.003 0.000 0.281 195 E C -0.880 175.691 176.600 -0.049 0.000 0.995 195 E CA -0.712 55.648 56.400 -0.067 0.000 0.808 195 E CB 1.098 30.757 29.700 -0.070 0.000 1.093 195 E HN 0.589 nan 8.360 nan 0.000 0.394 196 Q N 3.570 123.346 119.800 -0.040 0.000 2.256 196 Q HA 0.363 4.705 4.340 0.003 0.000 0.254 196 Q C -0.305 175.679 176.000 -0.026 0.000 0.916 196 Q CA -0.081 55.703 55.803 -0.030 0.000 0.932 196 Q CB 1.860 30.583 28.738 -0.025 0.000 1.207 196 Q HN 0.490 nan 8.270 nan 0.000 0.426 398 S N 0.100 115.939 115.700 0.230 0.000 2.848 398 S HA 0.088 4.560 4.470 0.003 0.000 0.163 398 S C 0.090 174.772 174.600 0.136 0.000 0.810 398 S CA -0.106 58.164 58.200 0.116 0.000 1.607 398 S CB -0.390 62.850 63.200 0.067 0.000 1.189 398 S HN 0.866 nan 8.310 nan 0.000 0.610 399 H N 0.000 119.070 119.070 -0.000 0.000 2.539 399 H HA 0.000 4.558 4.556 0.003 0.000 0.296 399 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 399 H CB 0.000 29.768 29.762 0.011 0.000 1.292 399 H HN 0.000 nan 8.280 nan 0.000 0.496