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 1run_1_B DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVV 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 0.000 177.398 177.300 0.163 0.000 1.155 9 P CA 0.000 63.159 63.100 0.098 0.000 0.800 9 P CB 0.000 31.749 31.700 0.082 0.000 0.726 10 T N -0.152 114.502 114.554 0.165 0.000 2.751 10 T HA -0.138 4.211 4.350 -0.000 0.000 0.268 10 T C 1.747 176.710 174.700 0.439 0.000 1.045 10 T CA 1.654 63.927 62.100 0.287 0.000 1.142 10 T CB -0.370 68.618 68.868 0.199 0.000 0.851 10 T HN 0.267 nan 8.240 nan 0.000 0.474 11 L N 1.119 122.522 121.223 0.300 0.000 1.970 11 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 11 L C 2.496 179.550 176.870 0.306 0.000 1.071 11 L CA 2.048 57.072 54.840 0.307 0.000 0.751 11 L CB -0.936 41.238 42.059 0.190 0.000 0.889 11 L HN 0.273 nan 8.230 nan 0.000 0.432 12 E N -1.192 119.142 120.200 0.224 0.000 2.204 12 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 12 E C 1.771 178.500 176.600 0.215 0.000 0.990 12 E CA 1.179 57.677 56.400 0.164 0.000 0.821 12 E CB -0.438 29.339 29.700 0.128 0.000 0.750 12 E HN 0.703 nan 8.360 nan 0.000 0.477 13 W N 1.140 122.503 121.300 0.105 0.000 2.378 13 W HA -0.229 4.431 4.660 -0.000 0.000 0.313 13 W C 2.130 178.743 176.519 0.157 0.000 1.197 13 W CA 1.547 58.971 57.345 0.131 0.000 1.304 13 W CB -0.868 28.668 29.460 0.127 0.000 1.148 13 W HN 0.056 nan 8.180 nan 0.000 0.494 14 F N 1.204 121.091 119.950 -0.106 0.000 2.025 14 F HA -0.271 4.255 4.527 -0.000 0.000 0.297 14 F C 2.224 177.842 175.800 -0.304 0.000 1.132 14 F CA 2.679 60.401 58.000 -0.463 0.000 1.191 14 F CB -1.168 37.781 39.000 -0.085 0.000 0.963 14 F HN -0.054 nan 8.300 nan 0.000 0.481 15 L N 0.698 121.478 121.223 -0.738 0.000 1.978 15 L HA -0.369 3.971 4.340 -0.000 0.000 0.218 15 L C 2.905 179.489 176.870 -0.475 0.000 1.075 15 L CA 2.199 56.576 54.840 -0.771 0.000 0.767 15 L CB -1.114 40.750 42.059 -0.325 0.000 0.890 15 L HN 0.535 nan 8.230 nan 0.000 0.434 16 S N -0.686 114.883 115.700 -0.218 0.000 2.429 16 S HA -0.349 4.121 4.470 -0.000 0.000 0.251 16 S C 1.356 175.859 174.600 -0.162 0.000 1.104 16 S CA 2.069 60.187 58.200 -0.136 0.000 1.130 16 S CB -1.448 61.699 63.200 -0.089 0.000 1.000 16 S HN 0.612 nan 8.310 nan 0.000 0.449 17 H N 0.114 118.939 119.070 -0.410 0.000 2.689 17 H HA 0.318 4.874 4.556 -0.000 0.000 0.290 17 H C -0.413 174.688 175.328 -0.379 0.000 1.089 17 H CA -0.377 55.449 56.048 -0.372 0.000 1.194 17 H CB -0.780 28.768 29.762 -0.357 0.000 1.289 17 H HN 0.336 nan 8.280 nan 0.000 0.616 18 C N 1.454 120.592 119.300 -0.269 0.000 2.340 18 C HA 0.172 4.632 4.460 -0.000 0.000 0.323 18 C C 0.187 175.052 174.990 -0.208 0.000 1.260 18 C CA -1.107 57.779 59.018 -0.221 0.000 1.464 18 C CB -0.062 27.533 27.740 -0.241 0.000 2.156 18 C HN 0.580 nan 8.230 nan 0.000 0.476 19 H N 2.250 121.278 119.070 -0.070 0.000 2.975 19 H HA 0.290 4.846 4.556 -0.000 0.000 0.303 19 H C -0.076 175.046 175.328 -0.344 0.000 1.023 19 H CA 0.334 56.295 56.048 -0.146 0.000 1.473 19 H CB 0.089 29.851 29.762 0.001 0.000 1.498 19 H HN 0.479 nan 8.280 nan 0.000 0.549 20 I N 3.936 124.310 120.570 -0.327 0.000 2.365 20 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 20 I C 0.098 175.902 176.117 -0.522 0.000 1.004 20 I CA 0.003 61.137 61.300 -0.277 0.000 1.311 20 I CB 0.720 38.653 38.000 -0.112 0.000 1.401 20 I HN 0.663 nan 8.210 nan 0.000 0.491 21 H N 3.670 122.824 119.070 0.140 0.000 2.821 21 H HA 0.498 5.054 4.556 -0.000 0.000 0.373 21 H C -0.916 174.456 175.328 0.074 0.000 1.165 21 H CA -1.050 55.029 56.048 0.050 0.000 1.154 21 H CB 1.498 31.237 29.762 -0.038 0.000 1.765 21 H HN 0.351 nan 8.280 nan 0.000 0.549 22 K N 2.605 123.068 120.400 0.106 0.000 2.459 22 K HA 0.218 4.538 4.320 -0.000 0.000 0.218 22 K C -1.097 175.540 176.600 0.063 0.000 1.067 22 K CA -0.379 55.971 56.287 0.104 0.000 1.045 22 K CB 0.235 32.772 32.500 0.062 0.000 1.623 22 K HN 0.426 nan 8.250 nan 0.000 0.509 23 Y N 2.802 123.155 120.300 0.089 0.000 2.511 23 Y HA 0.031 4.580 4.550 -0.000 0.000 0.332 23 Y C -1.466 174.461 175.900 0.045 0.000 1.177 23 Y CA -1.298 56.835 58.100 0.056 0.000 1.422 23 Y CB 0.127 38.609 38.460 0.037 0.000 1.271 23 Y HN 0.409 nan 8.280 nan 0.000 0.550 24 P HA 0.123 nan 4.420 nan 0.000 0.306 24 P C -0.891 176.469 177.300 0.100 0.000 1.309 24 P CA -0.767 62.397 63.100 0.107 0.000 0.759 24 P CB 0.628 32.370 31.700 0.069 0.000 1.314 25 S N 0.091 115.831 115.700 0.068 0.000 2.714 25 S HA -0.032 4.438 4.470 -0.000 0.000 0.318 25 S C 0.356 174.989 174.600 0.055 0.000 1.219 25 S CA 0.409 58.641 58.200 0.053 0.000 1.175 25 S CB -1.165 62.057 63.200 0.037 0.000 0.961 25 S HN 0.399 nan 8.310 nan 0.000 0.518 26 K N 0.463 120.897 120.400 0.056 0.000 3.218 26 K HA -0.140 4.180 4.320 -0.000 0.000 0.276 26 K C 0.183 176.828 176.600 0.075 0.000 1.173 26 K CA 0.317 56.636 56.287 0.052 0.000 0.812 26 K CB -2.035 30.486 32.500 0.035 0.000 1.275 26 K HN 0.607 nan 8.250 nan 0.000 0.504 27 S N -0.075 115.687 115.700 0.103 0.000 2.625 27 S HA 0.290 4.760 4.470 -0.000 0.000 0.258 27 S C 0.560 175.229 174.600 0.115 0.000 1.256 27 S CA -0.213 58.076 58.200 0.148 0.000 0.983 27 S CB 0.886 64.253 63.200 0.277 0.000 1.032 27 S HN 0.246 nan 8.310 nan 0.000 0.572 28 T N 1.747 116.381 114.554 0.133 0.000 3.008 28 T HA 0.353 4.703 4.350 -0.000 0.000 0.328 28 T C 0.703 175.398 174.700 -0.008 0.000 1.020 28 T CA -0.466 61.707 62.100 0.122 0.000 1.043 28 T CB 0.377 69.407 68.868 0.271 0.000 1.010 28 T HN 0.427 nan 8.240 nan 0.000 0.466 29 L N 1.672 122.747 121.223 -0.247 0.000 2.477 29 L HA 0.554 4.893 4.340 -0.000 0.000 0.220 29 L C 0.300 176.938 176.870 -0.386 0.000 1.106 29 L CA 0.376 54.893 54.840 -0.538 0.000 0.851 29 L CB -0.069 41.349 42.059 -1.068 0.000 0.994 29 L HN 0.451 nan 8.230 nan 0.000 0.462 30 I N -0.703 119.719 120.570 -0.247 0.000 2.586 30 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 30 I C -1.142 174.761 176.117 -0.356 0.000 1.147 30 I CA -0.603 60.573 61.300 -0.207 0.000 1.047 30 I CB 2.240 40.147 38.000 -0.155 0.000 1.244 30 I HN -0.065 nan 8.210 nan 0.000 0.429 31 H N 4.779 123.521 119.070 -0.547 0.000 2.467 31 H HA 0.287 4.843 4.556 -0.000 0.000 0.331 31 H C -0.326 174.470 175.328 -0.887 0.000 1.120 31 H CA 0.152 55.577 56.048 -1.038 0.000 1.270 31 H CB 1.474 30.889 29.762 -0.578 0.000 1.466 31 H HN 0.507 nan 8.280 nan 0.000 0.504 32 Q N 2.331 121.437 119.800 -1.158 0.000 2.354 32 Q HA 0.264 4.604 4.340 -0.000 0.000 0.244 32 Q C 0.560 176.389 176.000 -0.285 0.000 0.969 32 Q CA 0.655 56.178 55.803 -0.466 0.000 0.885 32 Q CB 0.851 29.467 28.738 -0.205 0.000 1.241 32 Q HN 1.065 nan 8.270 nan 0.000 0.461 33 G N 2.554 111.277 108.800 -0.129 0.000 2.399 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 33 G C -0.157 174.704 174.900 -0.065 0.000 1.096 33 G CA 0.332 45.390 45.100 -0.070 0.000 0.650 33 G HN 0.719 nan 8.290 nan 0.000 0.512 34 E N 1.940 122.085 120.200 -0.092 0.000 2.397 34 E HA 0.552 4.902 4.350 -0.000 0.000 0.254 34 E C 0.347 176.910 176.600 -0.062 0.000 1.231 34 E CA -0.273 56.080 56.400 -0.079 0.000 0.954 34 E CB 0.237 29.877 29.700 -0.101 0.000 1.024 34 E HN 0.564 nan 8.360 nan 0.000 0.481 35 K N 0.042 120.405 120.400 -0.063 0.000 2.489 35 K HA 0.391 4.711 4.320 -0.000 0.000 0.278 35 K C -0.404 176.140 176.600 -0.092 0.000 1.000 35 K CA -0.004 56.243 56.287 -0.066 0.000 1.012 35 K CB 0.292 32.748 32.500 -0.073 0.000 0.903 35 K HN 0.614 nan 8.250 nan 0.000 0.485 36 A N 1.953 124.714 122.820 -0.099 0.000 2.288 36 A HA 0.517 4.836 4.320 -0.000 0.000 0.320 36 A C 0.092 177.373 177.584 -0.505 0.000 1.217 36 A CA -0.430 51.491 52.037 -0.193 0.000 0.840 36 A CB 0.666 19.671 19.000 0.009 0.000 1.179 36 A HN 0.826 nan 8.150 nan 0.000 0.504 37 E N 0.461 120.156 120.200 -0.842 0.000 2.662 37 E HA 0.073 4.423 4.350 -0.000 0.000 0.205 37 E C 0.049 175.935 176.600 -1.189 0.000 1.003 37 E CA 1.004 56.786 56.400 -1.030 0.000 1.685 37 E CB 0.714 30.138 29.700 -0.461 0.000 2.386 37 E HN 0.670 nan 8.360 nan 0.000 1.092 38 T N 0.912 115.004 114.554 -0.770 0.000 2.743 38 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 38 T C -0.261 174.147 174.700 -0.486 0.000 0.945 38 T CA -0.630 61.069 62.100 -0.668 0.000 1.030 38 T CB 1.223 69.537 68.868 -0.923 0.000 0.912 38 T HN 0.030 nan 8.240 nan 0.000 0.483 39 L N 4.921 126.015 121.223 -0.214 0.000 2.259 39 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 39 L C -1.164 175.599 176.870 -0.179 0.000 1.051 39 L CA -0.882 53.860 54.840 -0.163 0.000 0.824 39 L CB -0.583 41.230 42.059 -0.410 0.000 1.206 39 L HN 0.642 nan 8.230 nan 0.000 0.429 40 Y N 4.296 124.667 120.300 0.117 0.000 2.334 40 Y HA 0.449 4.999 4.550 -0.000 0.000 0.325 40 Y C -0.719 175.407 175.900 0.378 0.000 1.308 40 Y CA 0.040 58.268 58.100 0.213 0.000 1.389 40 Y CB 0.966 39.512 38.460 0.144 0.000 1.328 40 Y HN 0.526 nan 8.280 nan 0.000 0.532 41 Y N 1.022 121.593 120.300 0.451 0.000 2.358 41 Y HA 0.425 4.975 4.550 -0.000 0.000 0.324 41 Y C -1.261 174.812 175.900 0.288 0.000 1.123 41 Y CA -1.195 57.164 58.100 0.433 0.000 1.067 41 Y CB 0.853 39.653 38.460 0.567 0.000 1.230 41 Y HN 0.481 nan 8.280 nan 0.000 0.429 42 I N 7.566 128.187 120.570 0.084 0.000 2.311 42 I HA 0.061 4.230 4.170 -0.000 0.000 0.297 42 I C 0.595 176.830 176.117 0.196 0.000 1.131 42 I CA -0.053 61.317 61.300 0.116 0.000 1.289 42 I CB 0.686 38.688 38.000 0.004 0.000 1.446 42 I HN 0.582 nan 8.210 nan 0.000 0.524 43 V N 5.283 125.418 119.914 0.367 0.000 3.305 43 V HA -0.035 4.085 4.120 -0.000 0.000 0.269 43 V C 0.700 176.913 176.094 0.198 0.000 1.157 43 V CA 0.984 63.501 62.300 0.361 0.000 1.157 43 V CB -1.168 30.819 31.823 0.272 0.000 0.772 43 V HN 0.800 nan 8.190 nan 0.000 0.498 44 K N -1.067 119.419 120.400 0.144 0.000 2.712 44 K HA 0.478 4.798 4.320 -0.000 0.000 0.274 44 K C -0.467 176.180 176.600 0.078 0.000 1.025 44 K CA 0.225 56.568 56.287 0.094 0.000 0.904 44 K CB 1.110 33.664 32.500 0.089 0.000 1.392 44 K HN 0.333 nan 8.250 nan 0.000 0.392 45 G N 0.963 109.793 108.800 0.049 0.000 2.396 45 G HA2 0.163 4.123 3.960 -0.000 0.000 0.254 45 G HA3 0.163 4.123 3.960 -0.000 0.000 0.254 45 G C -1.545 173.365 174.900 0.018 0.000 1.248 45 G CA -0.307 44.817 45.100 0.040 0.000 1.033 45 G HN 1.484 nan 8.290 nan 0.000 0.502 46 S N -2.093 113.617 115.700 0.016 0.000 2.542 46 S HA 0.714 5.184 4.470 -0.000 0.000 0.276 46 S C -1.000 173.620 174.600 0.032 0.000 1.148 46 S CA -0.231 57.975 58.200 0.010 0.000 0.886 46 S CB 1.856 65.039 63.200 -0.028 0.000 1.109 46 S HN 1.699 nan 8.310 nan 0.000 0.458 47 V N 1.022 120.971 119.914 0.058 0.000 2.732 47 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 47 V C -0.047 176.151 176.094 0.173 0.000 1.053 47 V CA -0.389 61.954 62.300 0.072 0.000 0.957 47 V CB 1.899 33.737 31.823 0.025 0.000 1.018 47 V HN 1.362 nan 8.190 nan 0.000 0.452 48 A N 3.591 126.481 122.820 0.116 0.000 2.410 48 A HA 0.709 5.029 4.320 -0.000 0.000 0.289 48 A C -0.941 176.641 177.584 -0.003 0.000 1.200 48 A CA -0.411 51.666 52.037 0.067 0.000 0.751 48 A CB 1.161 20.212 19.000 0.086 0.000 1.161 48 A HN 0.579 nan 8.150 nan 0.000 0.459 49 V N 3.644 123.538 119.914 -0.033 0.000 2.530 49 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 49 V C -0.115 175.961 176.094 -0.031 0.000 1.048 49 V CA 0.261 62.559 62.300 -0.003 0.000 0.997 49 V CB 0.689 32.510 31.823 -0.003 0.000 0.987 49 V HN 0.749 nan 8.190 nan 0.000 0.477 50 L N 5.743 126.982 121.223 0.027 0.000 2.327 50 L HA 0.726 5.066 4.340 -0.000 0.000 0.258 50 L C -0.364 176.543 176.870 0.062 0.000 1.024 50 L CA -0.427 54.407 54.840 -0.010 0.000 0.825 50 L CB 2.063 44.066 42.059 -0.093 0.000 1.386 50 L HN 0.600 nan 8.230 nan 0.000 0.417 51 I N -1.599 118.977 120.570 0.011 0.000 2.785 51 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 51 I C -1.016 175.093 176.117 -0.014 0.000 1.069 51 I CA -0.789 60.541 61.300 0.049 0.000 1.045 51 I CB 2.196 40.211 38.000 0.026 0.000 1.236 51 I HN 0.492 nan 8.210 nan 0.000 0.429 52 K N 2.235 122.645 120.400 0.017 0.000 2.469 52 K HA 0.380 4.700 4.320 -0.000 0.000 0.254 52 K C -1.924 174.674 176.600 -0.004 0.000 0.939 52 K CA -0.538 55.717 56.287 -0.054 0.000 0.812 52 K CB 2.686 35.100 32.500 -0.143 0.000 1.301 52 K HN 0.856 nan 8.250 nan 0.000 0.433 53 D N 1.568 121.950 120.400 -0.029 0.000 2.168 53 D HA 0.096 4.736 4.640 -0.000 0.000 0.246 53 D C 0.433 176.729 176.300 -0.006 0.000 1.050 53 D CA -0.317 53.677 54.000 -0.010 0.000 0.857 53 D CB 1.441 42.228 40.800 -0.021 0.000 1.169 53 D HN 0.450 nan 8.370 nan 0.000 0.453 54 E N 1.685 121.893 120.200 0.014 0.000 2.253 54 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 54 E C -0.130 176.472 176.600 0.004 0.000 1.014 54 E CA 1.291 57.703 56.400 0.019 0.000 0.823 54 E CB -0.223 29.491 29.700 0.023 0.000 0.736 54 E HN 0.566 nan 8.360 nan 0.000 0.478 55 E N -0.363 119.833 120.200 -0.007 0.000 2.133 55 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 55 E C 1.036 177.618 176.600 -0.030 0.000 0.930 55 E CA -0.076 56.315 56.400 -0.015 0.000 0.770 55 E CB 1.395 31.088 29.700 -0.012 0.000 1.104 55 E HN 0.172 nan 8.360 nan 0.000 0.403 56 G N 4.710 113.487 108.800 -0.038 0.000 3.366 56 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.394 56 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.394 56 G C 0.769 175.624 174.900 -0.076 0.000 2.158 56 G CA 1.536 46.602 45.100 -0.055 0.000 2.452 56 G HN 0.489 nan 8.290 nan 0.000 0.920 57 K N 1.923 122.284 120.400 -0.065 0.000 2.138 57 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 57 K C 0.399 176.942 176.600 -0.095 0.000 1.015 57 K CA 0.175 56.416 56.287 -0.075 0.000 0.917 57 K CB 0.270 32.736 32.500 -0.056 0.000 1.021 57 K HN 0.674 nan 8.250 nan 0.000 0.485 58 E N 2.608 122.745 120.200 -0.105 0.000 2.408 58 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 58 E C -1.357 175.184 176.600 -0.099 0.000 0.935 58 E CA -1.021 55.307 56.400 -0.121 0.000 0.775 58 E CB 1.840 31.430 29.700 -0.184 0.000 1.277 58 E HN 0.456 nan 8.360 nan 0.000 0.455 59 M N 2.459 122.003 119.600 -0.094 0.000 2.204 59 M HA 0.389 4.869 4.480 -0.000 0.000 0.293 59 M C -1.496 174.740 176.300 -0.106 0.000 0.994 59 M CA -0.672 54.575 55.300 -0.088 0.000 0.925 59 M CB 1.452 34.011 32.600 -0.067 0.000 1.577 59 M HN 0.602 nan 8.290 nan 0.000 0.439 60 I N 6.133 126.621 120.570 -0.136 0.000 2.577 60 I HA -0.065 4.105 4.170 -0.000 0.000 0.299 60 I C 0.938 176.941 176.117 -0.189 0.000 1.157 60 I CA 0.279 61.459 61.300 -0.200 0.000 1.418 60 I CB 0.089 37.918 38.000 -0.284 0.000 1.467 60 I HN 0.797 nan 8.210 nan 0.000 0.624 61 L N 4.314 125.455 121.223 -0.138 0.000 2.610 61 L HA 0.053 4.393 4.340 -0.000 0.000 0.232 61 L C 0.652 177.454 176.870 -0.113 0.000 1.149 61 L CA 0.603 55.383 54.840 -0.101 0.000 0.872 61 L CB 0.101 42.128 42.059 -0.054 0.000 0.992 61 L HN 0.736 nan 8.230 nan 0.000 0.447 62 S N -2.479 113.108 115.700 -0.189 0.000 2.769 62 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 62 S C -1.667 172.801 174.600 -0.221 0.000 0.936 62 S CA -0.709 57.398 58.200 -0.154 0.000 0.893 62 S CB 0.285 63.454 63.200 -0.052 0.000 1.125 62 S HN -0.005 nan 8.310 nan 0.000 0.464 63 Y N 1.799 122.095 120.300 -0.008 0.000 2.387 63 Y HA 0.824 5.374 4.550 -0.000 0.000 0.336 63 Y C -0.060 175.831 175.900 -0.014 0.000 1.067 63 Y CA -0.756 57.338 58.100 -0.011 0.000 1.114 63 Y CB 1.613 40.066 38.460 -0.011 0.000 1.208 63 Y HN 0.683 nan 8.280 nan 0.000 0.458 64 L N 2.885 124.213 121.223 0.175 0.000 2.370 64 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 64 L C -0.957 175.938 176.870 0.041 0.000 1.002 64 L CA -0.398 54.486 54.840 0.073 0.000 0.818 64 L CB 2.061 44.143 42.059 0.038 0.000 1.325 64 L HN 0.735 nan 8.230 nan 0.000 0.418 65 N N -0.420 118.277 118.700 -0.006 0.000 3.167 65 N HA 0.360 5.100 4.740 -0.000 0.000 0.323 65 N C -1.503 173.965 175.510 -0.069 0.000 1.478 65 N CA -0.940 52.093 53.050 -0.027 0.000 0.753 65 N CB 0.394 38.864 38.487 -0.028 0.000 1.721 65 N HN 0.513 nan 8.380 nan 0.000 0.618 66 Q N 0.240 120.009 119.800 -0.052 0.000 2.320 66 Q HA 0.165 4.505 4.340 -0.000 0.000 0.311 66 Q C 0.447 176.366 176.000 -0.134 0.000 1.083 66 Q CA 1.420 57.188 55.803 -0.058 0.000 1.001 66 Q CB -0.554 28.186 28.738 0.003 0.000 1.074 66 Q HN 0.861 nan 8.270 nan 0.000 0.379 67 G N 3.785 112.394 108.800 -0.319 0.000 2.278 67 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.210 67 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.210 67 G C -0.387 174.106 174.900 -0.679 0.000 1.000 67 G CA -0.049 44.793 45.100 -0.430 0.000 0.635 67 G HN 0.679 nan 8.290 nan 0.000 0.495 68 D N 1.117 121.221 120.400 -0.493 0.000 2.351 68 D HA 0.499 5.139 4.640 -0.000 0.000 0.251 68 D C 0.298 176.414 176.300 -0.308 0.000 1.137 68 D CA -0.032 53.758 54.000 -0.350 0.000 0.879 68 D CB 0.626 41.339 40.800 -0.146 0.000 1.181 68 D HN -0.016 nan 8.370 nan 0.000 0.448 69 F N 1.708 121.558 119.950 -0.167 0.000 2.406 69 F HA 0.349 4.876 4.527 0.000 0.000 0.327 69 F C 0.994 176.792 175.800 -0.002 0.000 1.153 69 F CA -0.410 57.557 58.000 -0.054 0.000 1.218 69 F CB 0.443 39.423 39.000 -0.033 0.000 1.215 69 F HN 0.100 nan 8.300 nan 0.000 0.570 70 I N -0.297 120.453 120.570 0.300 0.000 2.969 70 I HA 0.469 4.639 4.170 -0.000 0.000 0.307 70 I C 0.416 176.685 176.117 0.254 0.000 1.149 70 I CA -1.308 60.130 61.300 0.229 0.000 1.008 70 I CB 1.868 39.995 38.000 0.211 0.000 1.232 70 I HN 0.614 nan 8.210 nan 0.000 0.435 71 G N 3.120 112.054 108.800 0.223 0.000 2.372 71 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.297 71 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.297 71 G C 0.614 175.591 174.900 0.127 0.000 1.005 71 G CA 0.727 45.962 45.100 0.226 0.000 1.173 71 G HN 0.910 nan 8.290 nan 0.000 0.511 72 E N -0.518 119.707 120.200 0.041 0.000 2.431 72 E HA 0.072 4.422 4.350 -0.000 0.000 0.200 72 E C 2.275 178.834 176.600 -0.069 0.000 0.995 72 E CA 0.150 56.487 56.400 -0.105 0.000 0.915 72 E CB -0.258 29.420 29.700 -0.036 0.000 0.930 72 E HN 0.572 nan 8.360 nan 0.000 0.496 73 L N 1.054 122.308 121.223 0.052 0.000 2.201 73 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 73 L C 2.490 179.419 176.870 0.098 0.000 1.105 73 L CA 1.067 55.981 54.840 0.124 0.000 0.775 73 L CB -0.645 41.479 42.059 0.107 0.000 0.913 73 L HN 0.227 nan 8.230 nan 0.000 0.440 74 G N 0.681 109.504 108.800 0.038 0.000 2.552 74 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.216 74 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.216 74 G C 1.427 176.245 174.900 -0.137 0.000 1.240 74 G CA 0.840 46.011 45.100 0.118 0.000 0.796 74 G HN 0.242 nan 8.290 nan 0.000 0.568 75 L N -0.350 120.416 121.223 -0.762 0.000 2.494 75 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 75 L C 2.118 178.489 176.870 -0.831 0.000 1.089 75 L CA 2.143 56.354 54.840 -1.048 0.000 0.828 75 L CB -0.467 40.681 42.059 -1.518 0.000 0.889 75 L HN 0.345 nan 8.230 nan 0.000 0.450 76 F N -2.400 117.502 119.950 -0.080 0.000 2.680 76 F HA 0.309 4.836 4.527 -0.000 0.000 0.290 76 F C 1.032 176.831 175.800 -0.001 0.000 1.114 76 F CA -0.412 57.572 58.000 -0.027 0.000 1.333 76 F CB -0.019 38.966 39.000 -0.025 0.000 1.091 76 F HN -0.123 nan 8.300 nan 0.000 0.606 77 E N 1.405 121.694 120.200 0.148 0.000 2.063 77 E HA 0.196 4.546 4.350 -0.000 0.000 0.265 77 E C -0.771 175.873 176.600 0.073 0.000 0.919 77 E CA -0.338 56.125 56.400 0.105 0.000 0.756 77 E CB 0.555 30.318 29.700 0.105 0.000 1.120 77 E HN -0.089 nan 8.360 nan 0.000 0.414 78 E N 2.180 122.415 120.200 0.059 0.000 2.324 78 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 78 E C -0.227 176.400 176.600 0.045 0.000 1.028 78 E CA 0.553 56.985 56.400 0.054 0.000 0.890 78 E CB 0.557 30.282 29.700 0.042 0.000 1.004 78 E HN 0.598 nan 8.360 nan 0.000 0.431 79 G N 3.883 112.710 108.800 0.045 0.000 3.391 79 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.683 79 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.683 79 G C -0.664 174.258 174.900 0.037 0.000 1.071 79 G CA -0.216 44.901 45.100 0.029 0.000 0.904 79 G HN 0.518 nan 8.290 nan 0.000 0.452 80 Q N 0.474 120.295 119.800 0.035 0.000 2.804 80 Q HA 0.376 4.716 4.340 -0.000 0.000 0.302 80 Q C -0.667 175.348 176.000 0.026 0.000 0.885 80 Q CA -1.027 54.800 55.803 0.040 0.000 0.759 80 Q CB 1.736 30.515 28.738 0.069 0.000 1.465 80 Q HN 0.658 nan 8.270 nan 0.000 0.432 81 E N 0.834 121.049 120.200 0.025 0.000 2.227 81 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 81 E C -0.579 176.032 176.600 0.018 0.000 0.990 81 E CA -0.907 55.498 56.400 0.009 0.000 0.856 81 E CB 1.133 30.836 29.700 0.006 0.000 1.159 81 E HN 0.030 nan 8.360 nan 0.000 0.401 82 R N 2.024 122.521 120.500 -0.006 0.000 2.893 82 R HA 0.008 4.348 4.340 -0.000 0.000 0.243 82 R C 1.014 177.312 176.300 -0.003 0.000 1.481 82 R CA 0.141 56.242 56.100 0.001 0.000 1.250 82 R CB -0.528 29.751 30.300 -0.035 0.000 1.213 82 R HN 0.804 nan 8.270 nan 0.000 0.609 83 S N 1.065 116.781 115.700 0.026 0.000 2.574 83 S HA -0.345 4.125 4.470 -0.000 0.000 0.307 83 S C 0.964 175.584 174.600 0.033 0.000 1.244 83 S CA 1.638 59.857 58.200 0.031 0.000 1.144 83 S CB -0.025 63.201 63.200 0.043 0.000 1.130 83 S HN 0.647 nan 8.310 nan 0.000 0.444 84 A N -1.056 121.782 122.820 0.030 0.000 2.765 84 A HA 0.600 4.920 4.320 -0.000 0.000 0.305 84 A C -1.718 175.903 177.584 0.061 0.000 1.229 84 A CA -0.416 51.666 52.037 0.075 0.000 0.653 84 A CB 0.037 19.088 19.000 0.085 0.000 1.375 84 A HN 0.540 nan 8.150 nan 0.000 0.540 85 W N 1.270 122.537 121.300 -0.054 0.000 2.417 85 W HA 0.585 5.245 4.660 0.000 0.000 0.315 85 W C -1.528 174.940 176.519 -0.085 0.000 1.045 85 W CA -0.393 56.902 57.345 -0.083 0.000 1.221 85 W CB 1.610 31.001 29.460 -0.115 0.000 1.309 85 W HN 0.469 nan 8.180 nan 0.000 0.453 86 V N 6.896 126.892 119.914 0.136 0.000 2.398 86 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 86 V C 0.319 176.461 176.094 0.079 0.000 1.026 86 V CA -0.646 61.687 62.300 0.053 0.000 0.868 86 V CB 1.570 33.349 31.823 -0.073 0.000 0.982 86 V HN 0.568 nan 8.190 nan 0.000 0.443 87 R N 3.106 123.647 120.500 0.069 0.000 3.173 87 R HA 0.935 5.275 4.340 -0.000 0.000 0.225 87 R C -0.945 175.358 176.300 0.005 0.000 1.587 87 R CA -0.397 55.735 56.100 0.054 0.000 1.033 87 R CB 1.872 32.201 30.300 0.047 0.000 1.804 87 R HN 0.734 nan 8.270 nan 0.000 0.526 88 A N 1.048 123.881 122.820 0.021 0.000 2.414 88 A HA 0.272 4.592 4.320 -0.000 0.000 0.286 88 A C -0.430 177.179 177.584 0.041 0.000 1.073 88 A CA -0.609 51.441 52.037 0.022 0.000 0.727 88 A CB 1.634 20.647 19.000 0.022 0.000 1.215 88 A HN 0.790 nan 8.150 nan 0.000 0.430 89 K N 0.924 121.351 120.400 0.045 0.000 2.365 89 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 89 K C 0.250 176.863 176.600 0.021 0.000 1.042 89 K CA 1.659 57.969 56.287 0.037 0.000 0.987 89 K CB 0.178 32.697 32.500 0.032 0.000 0.779 89 K HN 0.906 nan 8.250 nan 0.000 0.484 90 T N -3.307 111.263 114.554 0.027 0.000 2.792 90 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 90 T C -0.928 173.803 174.700 0.051 0.000 1.310 90 T CA -0.995 61.122 62.100 0.029 0.000 1.007 90 T CB 1.387 70.263 68.868 0.014 0.000 1.335 90 T HN 0.024 nan 8.240 nan 0.000 0.504 91 A N 0.329 123.183 122.820 0.056 0.000 2.548 91 A HA 0.532 4.851 4.320 -0.000 0.000 0.247 91 A C 0.502 178.138 177.584 0.086 0.000 1.067 91 A CA -0.370 51.714 52.037 0.079 0.000 0.757 91 A CB -1.232 17.807 19.000 0.065 0.000 0.996 91 A HN 1.002 nan 8.150 nan 0.000 0.504 92 C N 1.091 120.466 119.300 0.124 0.000 2.967 92 C HA 0.807 5.267 4.460 -0.000 0.000 0.372 92 C C -0.025 175.068 174.990 0.171 0.000 1.455 92 C CA -0.745 58.350 59.018 0.129 0.000 1.638 92 C CB 1.380 29.191 27.740 0.118 0.000 2.096 92 C HN 0.851 nan 8.230 nan 0.000 0.466 93 E N 0.293 120.599 120.200 0.177 0.000 2.302 93 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 93 E C -1.738 175.005 176.600 0.239 0.000 0.897 93 E CA -0.160 56.356 56.400 0.193 0.000 0.809 93 E CB 2.032 31.816 29.700 0.140 0.000 1.270 93 E HN 0.340 nan 8.360 nan 0.000 0.410 94 V N 1.921 122.024 119.914 0.314 0.000 2.555 94 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 94 V C -0.045 176.277 176.094 0.380 0.000 1.038 94 V CA -0.568 61.954 62.300 0.371 0.000 0.887 94 V CB 1.687 33.742 31.823 0.386 0.000 0.991 94 V HN 0.788 nan 8.190 nan 0.000 0.434 95 A N 4.235 127.282 122.820 0.379 0.000 2.269 95 A HA 0.969 5.289 4.320 -0.000 0.000 0.327 95 A C -0.354 177.411 177.584 0.301 0.000 1.112 95 A CA -0.526 51.660 52.037 0.249 0.000 0.865 95 A CB 1.025 20.109 19.000 0.141 0.000 1.227 95 A HN 0.981 nan 8.150 nan 0.000 0.498 96 E N 0.073 120.373 120.200 0.167 0.000 2.354 96 E HA 0.639 4.989 4.350 -0.000 0.000 0.283 96 E C -1.849 174.778 176.600 0.044 0.000 0.938 96 E CA -0.562 55.897 56.400 0.098 0.000 0.777 96 E CB 1.341 31.130 29.700 0.148 0.000 1.222 96 E HN 0.455 nan 8.360 nan 0.000 0.423 97 I N 1.967 122.526 120.570 -0.018 0.000 2.582 97 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 97 I C 0.043 176.163 176.117 0.005 0.000 1.066 97 I CA -1.141 60.161 61.300 0.004 0.000 1.053 97 I CB 2.394 40.401 38.000 0.012 0.000 1.241 97 I HN 0.739 nan 8.210 nan 0.000 0.421 98 S N 4.418 120.130 115.700 0.020 0.000 2.560 98 S HA 0.098 4.568 4.470 -0.000 0.000 0.284 98 S C 0.951 175.618 174.600 0.113 0.000 1.327 98 S CA -0.236 57.960 58.200 -0.007 0.000 1.055 98 S CB 0.634 63.832 63.200 -0.003 0.000 0.868 98 S HN 0.459 nan 8.310 nan 0.000 0.506 99 Y N 2.172 122.434 120.300 -0.065 0.000 2.070 99 Y HA -0.073 4.477 4.550 -0.000 0.000 0.280 99 Y C 2.292 178.205 175.900 0.021 0.000 1.148 99 Y CA 1.509 59.584 58.100 -0.041 0.000 1.125 99 Y CB -1.140 37.260 38.460 -0.099 0.000 0.975 99 Y HN 0.599 nan 8.280 nan 0.000 0.492 100 K N 0.243 120.742 120.400 0.164 0.000 2.442 100 K HA -0.129 4.191 4.320 -0.000 0.000 0.199 100 K C 1.971 178.612 176.600 0.067 0.000 1.044 100 K CA 0.722 57.063 56.287 0.090 0.000 0.941 100 K CB -0.042 32.488 32.500 0.051 0.000 0.759 100 K HN -0.018 nan 8.250 nan 0.000 0.472 101 K N -0.492 119.958 120.400 0.084 0.000 2.063 101 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 101 K C 1.800 178.426 176.600 0.043 0.000 1.039 101 K CA 0.615 56.933 56.287 0.051 0.000 0.957 101 K CB -0.573 31.955 32.500 0.047 0.000 0.764 101 K HN 0.077 nan 8.250 nan 0.000 0.447 102 F N 2.625 122.543 119.950 -0.053 0.000 2.085 102 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 102 F C 2.072 177.825 175.800 -0.077 0.000 1.096 102 F CA 1.977 59.929 58.000 -0.081 0.000 1.227 102 F CB -0.109 38.835 39.000 -0.094 0.000 0.983 102 F HN 0.025 nan 8.300 nan 0.000 0.482 103 R N -0.284 120.189 120.500 -0.044 0.000 2.127 103 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 103 R C 2.358 178.574 176.300 -0.139 0.000 1.134 103 R CA 1.737 57.758 56.100 -0.131 0.000 0.975 103 R CB -0.584 29.700 30.300 -0.027 0.000 0.865 103 R HN 0.534 nan 8.270 nan 0.000 0.447 104 Q N 0.378 120.127 119.800 -0.086 0.000 2.083 104 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 104 Q C 1.747 177.715 176.000 -0.054 0.000 0.969 104 Q CA 0.894 56.671 55.803 -0.043 0.000 0.838 104 Q CB 0.199 28.936 28.738 -0.002 0.000 0.900 104 Q HN 0.174 nan 8.270 nan 0.000 0.436 105 L N 1.100 122.236 121.223 -0.145 0.000 2.187 105 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 105 L C 2.270 179.098 176.870 -0.069 0.000 1.100 105 L CA 1.172 55.937 54.840 -0.126 0.000 0.765 105 L CB -1.299 40.523 42.059 -0.395 0.000 0.904 105 L HN 0.359 nan 8.230 nan 0.000 0.437 106 I N -0.132 120.263 120.570 -0.292 0.000 2.113 106 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 106 I C 1.815 177.902 176.117 -0.051 0.000 1.070 106 I CA 1.163 62.328 61.300 -0.225 0.000 1.332 106 I CB -1.131 36.721 38.000 -0.247 0.000 1.044 106 I HN 0.393 nan 8.210 nan 0.000 0.402 107 Q N 0.761 120.539 119.800 -0.036 0.000 2.283 107 Q HA 0.039 4.379 4.340 -0.000 0.000 0.223 107 Q C 1.225 177.243 176.000 0.030 0.000 0.918 107 Q CA 0.174 55.977 55.803 0.001 0.000 0.952 107 Q CB 0.073 28.809 28.738 -0.003 0.000 1.030 107 Q HN 0.623 nan 8.270 nan 0.000 0.452 108 V N -4.242 115.709 119.914 0.062 0.000 3.141 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.225 108 V C 0.282 176.359 176.094 -0.028 0.000 1.352 108 V CA -0.174 62.159 62.300 0.055 0.000 1.316 108 V CB 0.519 32.437 31.823 0.158 0.000 1.126 108 V HN 0.212 nan 8.190 nan 0.000 0.493 109 N N 1.739 120.426 118.700 -0.022 0.000 2.617 109 N HA 0.465 5.205 4.740 -0.000 0.000 0.263 109 N C -2.894 172.616 175.510 -0.000 0.000 1.074 109 N CA -1.740 51.225 53.050 -0.140 0.000 0.841 109 N CB 1.939 40.111 38.487 -0.525 0.000 1.221 109 N HN 0.129 nan 8.380 nan 0.000 0.529 110 P HA 0.124 nan 4.420 nan 0.000 0.258 110 P C 0.240 177.566 177.300 0.042 0.000 1.403 110 P CA 0.237 63.350 63.100 0.021 0.000 0.826 110 P CB 0.436 32.142 31.700 0.009 0.000 1.414 111 D N 0.286 120.719 120.400 0.054 0.000 2.120 111 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 111 D C 1.619 177.989 176.300 0.117 0.000 0.972 111 D CA 0.939 54.982 54.000 0.071 0.000 0.837 111 D CB -0.310 40.525 40.800 0.058 0.000 0.989 111 D HN 0.005 nan 8.370 nan 0.000 0.469 112 I N 0.044 120.714 120.570 0.166 0.000 2.315 112 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 112 I C 2.187 178.439 176.117 0.226 0.000 1.125 112 I CA 0.819 62.235 61.300 0.194 0.000 1.392 112 I CB -1.263 36.836 38.000 0.164 0.000 1.065 112 I HN 0.076 nan 8.210 nan 0.000 0.424 113 L N 0.255 121.563 121.223 0.141 0.000 2.017 113 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 113 L C 2.442 179.429 176.870 0.195 0.000 1.073 113 L CA 1.956 56.902 54.840 0.177 0.000 0.745 113 L CB -0.609 41.503 42.059 0.089 0.000 0.894 113 L HN 0.182 nan 8.230 nan 0.000 0.432 114 M N -0.385 119.295 119.600 0.133 0.000 2.088 114 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 114 M C 2.354 178.728 176.300 0.124 0.000 1.071 114 M CA 1.846 57.208 55.300 0.103 0.000 1.097 114 M CB -1.386 31.257 32.600 0.071 0.000 1.315 114 M HN 0.311 nan 8.290 nan 0.000 0.406 115 R N -0.047 120.540 120.500 0.144 0.000 2.200 115 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 115 R C 2.265 178.670 176.300 0.175 0.000 1.127 115 R CA 1.020 57.189 56.100 0.115 0.000 0.989 115 R CB -0.487 29.855 30.300 0.069 0.000 0.869 115 R HN 0.414 nan 8.270 nan 0.000 0.459 116 L N -0.086 121.347 121.223 0.350 0.000 2.130 116 L HA -0.026 4.314 4.340 -0.000 0.000 0.200 116 L C 1.968 178.970 176.870 0.220 0.000 1.075 116 L CA 1.020 56.111 54.840 0.419 0.000 0.768 116 L CB -0.114 42.204 42.059 0.431 0.000 0.933 116 L HN 0.013 nan 8.230 nan 0.000 0.451 117 S N 0.537 116.343 115.700 0.177 0.000 2.407 117 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 117 S C 1.950 176.585 174.600 0.058 0.000 1.036 117 S CA 1.374 59.629 58.200 0.091 0.000 1.013 117 S CB -0.447 62.794 63.200 0.068 0.000 0.820 117 S HN 0.659 nan 8.310 nan 0.000 0.476 118 A N 0.876 123.734 122.820 0.064 0.000 1.970 118 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 118 A C 2.139 179.740 177.584 0.029 0.000 1.170 118 A CA 0.670 52.729 52.037 0.036 0.000 0.645 118 A CB -0.332 18.685 19.000 0.029 0.000 0.816 118 A HN 0.372 nan 8.150 nan 0.000 0.447 119 Q N -0.709 119.118 119.800 0.046 0.000 2.119 119 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 119 Q C 2.154 178.179 176.000 0.042 0.000 0.972 119 Q CA 1.393 57.216 55.803 0.034 0.000 0.847 119 Q CB -0.268 28.508 28.738 0.062 0.000 0.903 119 Q HN 0.727 nan 8.270 nan 0.000 0.433 120 M N -0.274 119.360 119.600 0.056 0.000 2.073 120 M HA -0.108 4.371 4.480 -0.000 0.000 0.259 120 M C 2.436 178.745 176.300 0.016 0.000 1.079 120 M CA 1.410 56.732 55.300 0.037 0.000 1.131 120 M CB -0.652 31.965 32.600 0.029 0.000 1.316 120 M HN 0.129 nan 8.290 nan 0.000 0.415 121 A N 0.330 123.155 122.820 0.009 0.000 1.958 121 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 121 A C 2.140 179.727 177.584 0.004 0.000 1.178 121 A CA 2.279 54.317 52.037 0.001 0.000 0.642 121 A CB -0.763 18.237 19.000 0.000 0.000 0.816 121 A HN 0.386 nan 8.150 nan 0.000 0.453 122 R N -0.462 120.043 120.500 0.007 0.000 2.092 122 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 122 R C 2.368 178.672 176.300 0.007 0.000 1.119 122 R CA 1.638 57.742 56.100 0.006 0.000 0.970 122 R CB -0.305 29.997 30.300 0.004 0.000 0.864 122 R HN 0.625 nan 8.270 nan 0.000 0.440 123 R N -0.360 120.146 120.500 0.009 0.000 2.062 123 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 123 R C 2.335 178.638 176.300 0.005 0.000 1.136 123 R CA 1.486 57.592 56.100 0.010 0.000 0.948 123 R CB -0.651 29.658 30.300 0.016 0.000 0.845 123 R HN 0.216 nan 8.270 nan 0.000 0.430 124 L N 1.314 122.539 121.223 0.003 0.000 2.051 124 L HA -0.326 4.014 4.340 -0.000 0.000 0.214 124 L C 2.744 179.613 176.870 -0.002 0.000 1.076 124 L CA 1.648 56.487 54.840 -0.002 0.000 0.758 124 L CB -0.261 41.793 42.059 -0.007 0.000 0.890 124 L HN 0.319 nan 8.230 nan 0.000 0.433 125 Q N -0.610 119.191 119.800 0.001 0.000 1.948 125 Q HA -0.241 4.098 4.340 -0.000 0.000 0.205 125 Q C 2.202 178.205 176.000 0.005 0.000 0.992 125 Q CA 3.108 58.914 55.803 0.004 0.000 0.849 125 Q CB -0.259 28.482 28.738 0.005 0.000 0.918 125 Q HN 0.568 nan 8.270 nan 0.000 0.421 126 V N -1.453 118.464 119.914 0.005 0.000 2.594 126 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 126 V C 1.817 177.909 176.094 -0.002 0.000 1.069 126 V CA 2.188 64.491 62.300 0.005 0.000 1.082 126 V CB -1.072 30.756 31.823 0.007 0.000 0.680 126 V HN 0.376 nan 8.190 nan 0.000 0.469 127 T N 0.437 114.988 114.554 -0.006 0.000 2.851 127 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 127 T C 2.090 176.779 174.700 -0.017 0.000 1.043 127 T CA 1.634 63.726 62.100 -0.014 0.000 1.140 127 T CB -0.351 68.509 68.868 -0.013 0.000 0.872 127 T HN 0.596 nan 8.240 nan 0.000 0.446 128 S N 1.221 116.915 115.700 -0.011 0.000 2.419 128 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 128 S C 1.995 176.590 174.600 -0.009 0.000 1.019 128 S CA 1.040 59.232 58.200 -0.012 0.000 0.982 128 S CB -0.231 62.967 63.200 -0.002 0.000 0.789 128 S HN 0.598 nan 8.310 nan 0.000 0.490 129 E N 1.335 121.536 120.200 0.001 0.000 2.047 129 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 129 E C 2.120 178.715 176.600 -0.009 0.000 0.987 129 E CA 0.954 57.362 56.400 0.012 0.000 0.799 129 E CB -0.067 29.645 29.700 0.019 0.000 0.752 129 E HN 0.364 nan 8.360 nan 0.000 0.449 130 K N 0.233 120.620 120.400 -0.022 0.000 2.044 130 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 130 K C 2.083 178.643 176.600 -0.067 0.000 1.049 130 K CA 1.590 57.854 56.287 -0.037 0.000 0.927 130 K CB -0.171 32.306 32.500 -0.039 0.000 0.713 130 K HN 0.039 nan 8.250 nan 0.000 0.443 131 V N 0.663 120.531 119.914 -0.077 0.000 2.233 131 V HA -0.321 3.798 4.120 -0.000 0.000 0.252 131 V C 2.388 178.356 176.094 -0.210 0.000 1.063 131 V CA 2.369 64.597 62.300 -0.120 0.000 1.032 131 V CB -1.151 30.610 31.823 -0.103 0.000 0.645 131 V HN 0.676 nan 8.190 nan 0.000 0.446 132 G N -0.088 108.583 108.800 -0.215 0.000 2.418 132 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 132 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 132 G C 1.275 176.028 174.900 -0.245 0.000 1.158 132 G CA 1.011 45.884 45.100 -0.379 0.000 0.771 132 G HN 0.601 nan 8.290 nan 0.000 0.545 133 N N 0.467 119.134 118.700 -0.056 0.000 2.348 133 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 133 N C 2.012 177.497 175.510 -0.042 0.000 1.019 133 N CA 0.597 53.651 53.050 0.008 0.000 0.880 133 N CB -0.237 38.254 38.487 0.007 0.000 0.965 133 N HN 0.349 nan 8.380 nan 0.000 0.437 134 L N -0.461 120.690 121.223 -0.119 0.000 2.162 134 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 134 L C 2.031 178.818 176.870 -0.139 0.000 1.086 134 L CA 0.669 55.444 54.840 -0.108 0.000 0.778 134 L CB -0.251 41.744 42.059 -0.106 0.000 0.928 134 L HN 0.121 nan 8.230 nan 0.000 0.446 135 A N -1.056 121.582 122.820 -0.302 0.000 2.169 135 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 135 A C 1.411 178.893 177.584 -0.169 0.000 1.153 135 A CA 0.844 52.669 52.037 -0.353 0.000 0.756 135 A CB -0.183 18.441 19.000 -0.626 0.000 0.813 135 A HN 0.382 nan 8.150 nan 0.000 0.471 136 F N -2.069 117.879 119.950 -0.003 0.000 2.789 136 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 136 F C 0.024 175.823 175.800 -0.002 0.000 1.079 136 F CA -1.077 56.922 58.000 -0.002 0.000 1.205 136 F CB 0.021 39.020 39.000 -0.002 0.000 1.046 136 F HN -0.087 nan 8.300 nan 0.000 0.586 137 L N 0.094 121.416 121.223 0.166 0.000 2.322 137 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 137 L C 0.023 176.927 176.870 0.056 0.000 1.012 137 L CA -0.666 54.234 54.840 0.099 0.000 0.815 137 L CB 0.718 42.827 42.059 0.082 0.000 1.295 137 L HN -0.205 nan 8.230 nan 0.000 0.438 138 D N -0.322 120.104 120.400 0.044 0.000 2.369 138 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 138 D C 1.075 177.388 176.300 0.021 0.000 1.271 138 D CA -0.175 53.842 54.000 0.028 0.000 0.942 138 D CB 0.750 41.563 40.800 0.023 0.000 1.129 138 D HN 0.192 nan 8.370 nan 0.000 0.476 139 V N 0.231 120.153 119.914 0.014 0.000 2.358 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 139 V C 2.174 178.275 176.094 0.011 0.000 1.047 139 V CA 1.943 64.248 62.300 0.009 0.000 1.035 139 V CB -0.445 31.381 31.823 0.004 0.000 0.658 139 V HN 0.616 nan 8.190 nan 0.000 0.452 140 T N 0.049 114.610 114.554 0.013 0.000 2.699 140 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 140 T C 1.822 176.532 174.700 0.017 0.000 1.036 140 T CA 1.569 63.677 62.100 0.013 0.000 1.147 140 T CB -0.730 68.146 68.868 0.013 0.000 0.862 140 T HN 0.628 nan 8.240 nan 0.000 0.446 141 G N 1.208 110.020 108.800 0.021 0.000 2.459 141 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 141 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 141 G C 1.697 176.613 174.900 0.026 0.000 1.183 141 G CA 0.622 45.738 45.100 0.026 0.000 0.776 141 G HN 0.389 nan 8.290 nan 0.000 0.552 142 R N -0.256 120.258 120.500 0.023 0.000 2.070 142 R HA 0.042 4.381 4.340 -0.000 0.000 0.232 142 R C 2.690 178.999 176.300 0.016 0.000 1.138 142 R CA 1.330 57.441 56.100 0.018 0.000 0.936 142 R CB -0.469 29.837 30.300 0.010 0.000 0.839 142 R HN 0.355 nan 8.270 nan 0.000 0.429 143 I N 0.553 121.131 120.570 0.013 0.000 2.248 143 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 143 I C 2.533 178.662 176.117 0.019 0.000 1.107 143 I CA 1.333 62.641 61.300 0.014 0.000 1.373 143 I CB -0.455 37.552 38.000 0.012 0.000 1.055 143 I HN 0.306 nan 8.210 nan 0.000 0.418 144 A N 0.043 122.875 122.820 0.020 0.000 1.841 144 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 144 A C 2.275 179.873 177.584 0.024 0.000 1.199 144 A CA 1.984 54.034 52.037 0.022 0.000 0.621 144 A CB -0.855 18.158 19.000 0.021 0.000 0.835 144 A HN 0.489 nan 8.150 nan 0.000 0.445 145 Q N -1.089 118.726 119.800 0.025 0.000 2.291 145 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 145 Q C 1.827 177.844 176.000 0.028 0.000 0.970 145 Q CA 1.542 57.361 55.803 0.027 0.000 0.876 145 Q CB -0.183 28.572 28.738 0.028 0.000 0.935 145 Q HN 0.671 nan 8.270 nan 0.000 0.455 146 T N 0.884 115.454 114.554 0.027 0.000 2.821 146 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 146 T C 1.634 176.357 174.700 0.039 0.000 1.046 146 T CA 0.752 62.870 62.100 0.031 0.000 1.139 146 T CB -0.033 68.849 68.868 0.024 0.000 0.871 146 T HN 0.283 nan 8.240 nan 0.000 0.454 147 L N 0.366 121.610 121.223 0.034 0.000 2.275 147 L HA 0.011 4.350 4.340 -0.000 0.000 0.215 147 L C 2.275 179.168 176.870 0.038 0.000 1.119 147 L CA 0.495 55.358 54.840 0.037 0.000 0.790 147 L CB -0.456 41.623 42.059 0.033 0.000 0.919 147 L HN 0.247 nan 8.230 nan 0.000 0.443 148 L N 0.134 121.377 121.223 0.034 0.000 2.013 148 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 148 L C 2.115 179.004 176.870 0.032 0.000 1.081 148 L CA 1.749 56.607 54.840 0.030 0.000 0.751 148 L CB -0.739 41.336 42.059 0.026 0.000 0.901 148 L HN 0.092 nan 8.230 nan 0.000 0.440 149 N N -0.143 118.577 118.700 0.034 0.000 2.132 149 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 149 N C 1.581 177.120 175.510 0.048 0.000 1.015 149 N CA 1.383 54.456 53.050 0.039 0.000 0.864 149 N CB -0.571 37.941 38.487 0.042 0.000 1.006 149 N HN 0.225 nan 8.380 nan 0.000 0.430 150 L N -0.028 121.228 121.223 0.055 0.000 2.549 150 L HA 0.024 4.364 4.340 -0.000 0.000 0.229 150 L C 1.777 178.667 176.870 0.034 0.000 1.158 150 L CA 0.657 55.532 54.840 0.059 0.000 0.842 150 L CB -0.831 41.269 42.059 0.068 0.000 0.952 150 L HN 0.129 nan 8.230 nan 0.000 0.452 151 A N -2.221 120.617 122.820 0.030 0.000 2.169 151 A HA 0.062 4.382 4.320 -0.000 0.000 0.210 151 A C 1.390 178.980 177.584 0.009 0.000 1.168 151 A CA 0.123 52.171 52.037 0.020 0.000 0.813 151 A CB 0.010 19.024 19.000 0.023 0.000 0.861 151 A HN 0.063 nan 8.150 nan 0.000 0.481 152 K N 1.214 121.622 120.400 0.014 0.000 2.751 152 K HA 0.245 4.564 4.320 -0.000 0.000 0.252 152 K C -0.682 175.923 176.600 0.008 0.000 1.277 152 K CA 0.164 56.457 56.287 0.009 0.000 1.226 152 K CB -0.031 32.478 32.500 0.015 0.000 1.658 152 K HN 0.374 nan 8.250 nan 0.000 0.303 153 Q N 1.321 121.120 119.800 -0.003 0.000 2.263 153 Q HA 0.240 4.580 4.340 -0.000 0.000 0.266 153 Q C -2.629 173.352 176.000 -0.030 0.000 1.002 153 Q CA -1.830 53.964 55.803 -0.016 0.000 0.790 153 Q CB 1.980 30.704 28.738 -0.022 0.000 1.272 153 Q HN 0.026 nan 8.270 nan 0.000 0.435 154 P HA 0.104 nan 4.420 nan 0.000 0.258 154 P C -0.987 176.279 177.300 -0.057 0.000 1.563 154 P CA 0.611 63.688 63.100 -0.037 0.000 1.241 154 P CB -0.112 31.570 31.700 -0.030 0.000 1.811 155 D N 0.528 120.897 120.400 -0.052 0.000 4.276 155 D HA 0.007 4.647 4.640 -0.000 0.000 0.222 155 D C -0.211 176.064 176.300 -0.041 0.000 0.458 155 D CA -0.399 53.566 54.000 -0.057 0.000 0.660 155 D CB -1.028 39.712 40.800 -0.099 0.000 1.643 155 D HN 0.270 nan 8.370 nan 0.000 0.106 156 A N 1.285 124.087 122.820 -0.030 0.000 2.309 156 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 156 A C 0.398 177.982 177.584 -0.001 0.000 1.165 156 A CA -0.707 51.324 52.037 -0.010 0.000 0.821 156 A CB 0.424 19.421 19.000 -0.005 0.000 1.102 156 A HN 0.397 nan 8.150 nan 0.000 0.500 157 M N 1.689 121.298 119.600 0.016 0.000 2.180 157 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 157 M C 0.223 176.541 176.300 0.029 0.000 1.125 157 M CA -0.353 54.960 55.300 0.021 0.000 1.031 157 M CB 0.978 33.596 32.600 0.030 0.000 1.623 157 M HN 0.568 nan 8.290 nan 0.000 0.451 158 T N 0.506 115.058 114.554 -0.002 0.000 3.738 158 T HA 0.048 4.398 4.350 -0.000 0.000 0.231 158 T C 0.599 175.285 174.700 -0.023 0.000 0.967 158 T CA -0.428 61.643 62.100 -0.048 0.000 1.227 158 T CB -1.340 67.500 68.868 -0.046 0.000 1.136 158 T HN 0.844 nan 8.240 nan 0.000 0.807 159 H N 1.826 120.896 119.070 0.001 0.000 2.871 159 H HA 0.072 4.628 4.556 -0.000 0.000 0.377 159 H C -1.802 173.526 175.328 0.001 0.000 1.307 159 H CA -1.472 54.577 56.048 0.002 0.000 1.449 159 H CB -0.121 29.643 29.762 0.003 0.000 1.452 159 H HN 0.131 nan 8.280 nan 0.000 0.619 160 P HA -0.262 nan 4.420 nan 0.000 0.229 160 P C -0.123 177.216 177.300 0.065 0.000 1.147 160 P CA 2.629 65.823 63.100 0.155 0.000 0.949 160 P CB 0.061 31.861 31.700 0.167 0.000 0.786 161 D N -2.481 117.949 120.400 0.049 0.000 2.319 161 D HA 0.503 5.143 4.640 -0.000 0.000 0.237 161 D C -0.282 175.809 176.300 -0.347 0.000 1.353 161 D CA 0.141 54.081 54.000 -0.099 0.000 0.992 161 D CB 0.165 40.964 40.800 -0.002 0.000 1.368 161 D HN 0.238 nan 8.370 nan 0.000 0.564 162 G N 1.830 110.235 108.800 -0.659 0.000 2.331 162 G HA2 0.169 4.129 3.960 -0.000 0.000 0.402 162 G HA3 0.169 4.129 3.960 -0.000 0.000 0.402 162 G C -1.384 172.955 174.900 -0.935 0.000 1.275 162 G CA -1.028 43.615 45.100 -0.760 0.000 1.003 162 G HN 0.232 nan 8.290 nan 0.000 0.500 163 M N 0.892 120.312 119.600 -0.300 0.000 2.205 163 M HA 0.490 4.970 4.480 -0.000 0.000 0.344 163 M C 0.065 176.580 176.300 0.359 0.000 1.085 163 M CA -0.628 54.681 55.300 0.014 0.000 1.001 163 M CB 1.096 33.703 32.600 0.012 0.000 1.626 163 M HN 0.664 nan 8.290 nan 0.000 0.442 164 Q N 4.979 124.961 119.800 0.303 0.000 2.400 164 Q HA 0.602 4.942 4.340 -0.000 0.000 0.255 164 Q C -1.167 174.885 176.000 0.088 0.000 1.008 164 Q CA -0.349 55.575 55.803 0.201 0.000 0.841 164 Q CB 0.939 29.764 28.738 0.145 0.000 1.220 164 Q HN 0.841 nan 8.270 nan 0.000 0.474 165 I N 0.169 120.776 120.570 0.062 0.000 2.607 165 I HA 0.608 4.778 4.170 -0.000 0.000 0.305 165 I C -0.883 175.245 176.117 0.018 0.000 0.995 165 I CA -1.037 60.279 61.300 0.027 0.000 1.148 165 I CB 1.769 39.782 38.000 0.022 0.000 1.323 165 I HN 0.237 nan 8.210 nan 0.000 0.461 166 K N 5.524 125.926 120.400 0.004 0.000 2.207 166 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 166 K C -1.090 175.511 176.600 0.000 0.000 0.941 166 K CA -0.815 55.472 56.287 0.001 0.000 0.825 166 K CB 2.819 35.316 32.500 -0.006 0.000 1.119 166 K HN 0.813 nan 8.250 nan 0.000 0.430 167 I N 0.440 121.015 120.570 0.007 0.000 2.661 167 I HA 0.010 4.180 4.170 -0.000 0.000 0.290 167 I C -0.705 175.421 176.117 0.014 0.000 1.734 167 I CA -0.291 61.020 61.300 0.019 0.000 1.018 167 I CB 1.997 40.021 38.000 0.040 0.000 1.532 167 I HN 0.786 nan 8.210 nan 0.000 0.488 168 T N 2.936 117.497 114.554 0.012 0.000 2.847 168 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 168 T C 1.058 175.760 174.700 0.004 0.000 0.984 168 T CA -0.224 61.877 62.100 0.002 0.000 0.988 168 T CB 1.656 70.521 68.868 -0.006 0.000 1.040 168 T HN 0.783 nan 8.240 nan 0.000 0.528 169 R N 0.226 120.724 120.500 -0.003 0.000 2.091 169 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 169 R C 2.890 179.187 176.300 -0.005 0.000 1.136 169 R CA 2.025 58.124 56.100 -0.003 0.000 0.959 169 R CB -0.330 29.967 30.300 -0.006 0.000 0.856 169 R HN 0.734 nan 8.270 nan 0.000 0.437 170 Q N -0.077 119.718 119.800 -0.010 0.000 2.170 170 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 170 Q C 1.849 177.841 176.000 -0.014 0.000 0.976 170 Q CA 0.870 56.663 55.803 -0.016 0.000 0.858 170 Q CB -0.012 28.714 28.738 -0.020 0.000 0.907 170 Q HN 0.318 nan 8.270 nan 0.000 0.433 171 E N 0.974 121.173 120.200 -0.002 0.000 2.051 171 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 171 E C 2.022 178.630 176.600 0.013 0.000 0.991 171 E CA 0.911 57.319 56.400 0.013 0.000 0.799 171 E CB -0.103 29.619 29.700 0.037 0.000 0.748 171 E HN 0.383 nan 8.360 nan 0.000 0.449 172 I N 0.377 120.956 120.570 0.015 0.000 2.226 172 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 172 I C 2.522 178.636 176.117 -0.004 0.000 1.100 172 I CA 1.131 62.439 61.300 0.014 0.000 1.374 172 I CB -0.611 37.398 38.000 0.015 0.000 1.057 172 I HN 0.128 nan 8.210 nan 0.000 0.413 173 G N 0.199 108.993 108.800 -0.010 0.000 2.476 173 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 173 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 173 G C 1.575 176.457 174.900 -0.031 0.000 1.164 173 G CA 0.685 45.774 45.100 -0.019 0.000 0.768 173 G HN 0.421 nan 8.290 nan 0.000 0.560 174 Q N -0.339 119.438 119.800 -0.039 0.000 2.124 174 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 174 Q C 2.649 178.608 176.000 -0.068 0.000 0.977 174 Q CA 0.954 56.722 55.803 -0.058 0.000 0.850 174 Q CB -0.156 28.540 28.738 -0.070 0.000 0.901 174 Q HN 0.597 nan 8.270 nan 0.000 0.429 175 I N -0.453 120.081 120.570 -0.061 0.000 2.286 175 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 175 I C 2.138 178.225 176.117 -0.049 0.000 1.104 175 I CA 0.720 61.978 61.300 -0.070 0.000 1.397 175 I CB -0.220 37.751 38.000 -0.049 0.000 1.072 175 I HN 0.011 nan 8.210 nan 0.000 0.417 176 V N 0.701 120.596 119.914 -0.033 0.000 2.323 176 V HA -0.021 4.098 4.120 -0.000 0.000 0.244 176 V C 1.619 177.695 176.094 -0.030 0.000 1.041 176 V CA 1.699 63.985 62.300 -0.024 0.000 1.025 176 V CB -0.979 30.836 31.823 -0.014 0.000 0.656 176 V HN 0.743 nan 8.190 nan 0.000 0.451 177 G N -0.260 108.520 108.800 -0.034 0.000 2.167 177 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.194 177 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.194 177 G C -0.022 174.861 174.900 -0.027 0.000 1.027 177 G CA 0.050 45.129 45.100 -0.035 0.000 0.717 177 G HN 0.944 nan 8.290 nan 0.000 0.501 178 C N 0.138 119.424 119.300 -0.023 0.000 2.822 178 C HA 0.969 5.429 4.460 -0.000 0.000 0.341 178 C C 1.165 176.144 174.990 -0.019 0.000 1.301 178 C CA 0.287 59.294 59.018 -0.018 0.000 1.706 178 C CB 1.404 29.137 27.740 -0.012 0.000 2.178 178 C HN 1.615 nan 8.230 nan 0.000 0.481 179 S N 1.081 116.771 115.700 -0.016 0.000 2.603 179 S HA 0.324 4.794 4.470 -0.000 0.000 0.268 179 S C 1.117 175.708 174.600 -0.015 0.000 1.317 179 S CA -0.073 58.117 58.200 -0.017 0.000 1.012 179 S CB 0.734 63.925 63.200 -0.014 0.000 0.926 179 S HN 1.051 nan 8.310 nan 0.000 0.539 180 R N 1.704 122.195 120.500 -0.016 0.000 2.070 180 R HA -0.154 4.185 4.340 -0.000 0.000 0.233 180 R C 1.786 178.080 176.300 -0.010 0.000 1.137 180 R CA 1.689 57.781 56.100 -0.014 0.000 0.945 180 R CB -1.039 29.251 30.300 -0.016 0.000 0.845 180 R HN 0.853 nan 8.270 nan 0.000 0.430 181 E N 0.801 120.995 120.200 -0.010 0.000 2.160 181 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 181 E C 1.752 178.349 176.600 -0.005 0.000 0.991 181 E CA 1.701 58.096 56.400 -0.008 0.000 0.810 181 E CB -0.449 29.246 29.700 -0.008 0.000 0.742 181 E HN 0.402 nan 8.360 nan 0.000 0.466 182 T N 1.526 116.076 114.554 -0.006 0.000 2.701 182 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 182 T C 2.202 176.901 174.700 -0.002 0.000 1.040 182 T CA 1.234 63.332 62.100 -0.003 0.000 1.147 182 T CB -0.390 68.475 68.868 -0.004 0.000 0.865 182 T HN -0.007 nan 8.240 nan 0.000 0.426 183 V N 1.463 121.376 119.914 -0.003 0.000 2.252 183 V HA -0.278 3.842 4.120 -0.000 0.000 0.255 183 V C 2.751 178.846 176.094 0.002 0.000 1.071 183 V CA 2.310 64.610 62.300 -0.001 0.000 1.050 183 V CB -1.369 30.453 31.823 -0.002 0.000 0.654 183 V HN 0.656 nan 8.190 nan 0.000 0.448 184 G N -0.919 107.881 108.800 0.000 0.000 2.453 184 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 184 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 184 G C 1.602 176.504 174.900 0.003 0.000 1.201 184 G CA 0.773 45.874 45.100 0.002 0.000 0.784 184 G HN 0.448 nan 8.290 nan 0.000 0.545 185 R N -0.188 120.313 120.500 0.002 0.000 2.185 185 R HA -0.077 4.263 4.340 -0.000 0.000 0.247 185 R C 2.344 178.647 176.300 0.004 0.000 1.159 185 R CA 1.217 57.318 56.100 0.002 0.000 0.988 185 R CB -0.305 29.995 30.300 0.001 0.000 0.871 185 R HN 0.436 nan 8.270 nan 0.000 0.458 186 I N 0.191 120.763 120.570 0.004 0.000 2.729 186 I HA -0.128 4.042 4.170 -0.000 0.000 0.256 186 I C 2.365 178.487 176.117 0.008 0.000 1.115 186 I CA 0.349 61.653 61.300 0.006 0.000 1.446 186 I CB -0.244 37.760 38.000 0.005 0.000 1.176 186 I HN 0.136 nan 8.210 nan 0.000 0.446 187 L N 0.346 121.575 121.223 0.009 0.000 2.141 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 187 L C 2.422 179.299 176.870 0.011 0.000 1.094 187 L CA 1.560 56.407 54.840 0.011 0.000 0.763 187 L CB -0.615 41.451 42.059 0.012 0.000 0.908 187 L HN 0.104 nan 8.230 nan 0.000 0.437 188 K N 0.752 121.159 120.400 0.011 0.000 2.442 188 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 188 K C 1.841 178.447 176.600 0.009 0.000 1.042 188 K CA 1.381 57.674 56.287 0.011 0.000 0.958 188 K CB -0.116 32.391 32.500 0.012 0.000 0.766 188 K HN 0.538 nan 8.250 nan 0.000 0.474 189 M N 0.313 119.918 119.600 0.008 0.000 2.447 189 M HA 0.024 4.503 4.480 -0.000 0.000 0.264 189 M C 0.923 177.228 176.300 0.008 0.000 1.095 189 M CA 0.720 56.024 55.300 0.007 0.000 1.125 189 M CB 0.285 32.889 32.600 0.007 0.000 1.389 189 M HN -0.026 nan 8.290 nan 0.000 0.459 190 L N 0.141 121.370 121.223 0.010 0.000 2.682 190 L HA 0.053 4.393 4.340 -0.000 0.000 0.240 190 L C 1.287 178.163 176.870 0.011 0.000 1.178 190 L CA 0.241 55.088 54.840 0.011 0.000 0.970 190 L CB -0.632 41.435 42.059 0.014 0.000 1.179 190 L HN 0.418 nan 8.230 nan 0.000 0.435 191 E N -0.221 119.984 120.200 0.008 0.000 2.354 191 E HA -0.075 4.275 4.350 -0.000 0.000 0.203 191 E C 1.304 177.907 176.600 0.004 0.000 0.841 191 E CA 0.051 56.455 56.400 0.006 0.000 1.046 191 E CB 0.563 30.266 29.700 0.005 0.000 1.040 191 E HN 0.286 nan 8.360 nan 0.000 0.504 192 D N 0.940 121.343 120.400 0.004 0.000 2.084 192 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 192 D C 0.814 177.117 176.300 0.004 0.000 0.985 192 D CA 0.921 54.923 54.000 0.003 0.000 0.826 192 D CB -0.185 40.617 40.800 0.003 0.000 0.978 192 D HN 0.194 nan 8.370 nan 0.000 0.456 193 Q N 1.786 121.589 119.800 0.006 0.000 3.254 193 Q HA -0.016 4.324 4.340 -0.000 0.000 0.315 193 Q C -0.060 175.945 176.000 0.009 0.000 1.405 193 Q CA -0.199 55.608 55.803 0.007 0.000 0.966 193 Q CB -0.862 27.881 28.738 0.008 0.000 1.706 193 Q HN 0.075 nan 8.270 nan 0.000 0.525 194 N N 2.937 121.642 118.700 0.008 0.000 2.195 194 N HA -0.159 4.581 4.740 -0.000 0.000 0.280 194 N C 0.153 175.672 175.510 0.014 0.000 1.236 194 N CA 0.053 53.108 53.050 0.009 0.000 1.151 194 N CB 0.180 38.672 38.487 0.008 0.000 1.466 194 N HN 0.594 nan 8.380 nan 0.000 0.485 195 L N 2.741 123.973 121.223 0.016 0.000 2.609 195 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 195 L C 0.675 177.562 176.870 0.027 0.000 1.064 195 L CA 0.741 55.594 54.840 0.022 0.000 0.873 195 L CB 0.095 42.165 42.059 0.020 0.000 1.139 195 L HN 0.361 nan 8.230 nan 0.000 0.490 196 I N -4.317 116.265 120.570 0.020 0.000 3.279 196 I HA 0.567 4.737 4.170 -0.000 0.000 0.315 196 I C -1.108 175.011 176.117 0.003 0.000 1.225 196 I CA -0.662 60.649 61.300 0.018 0.000 0.947 196 I CB 2.208 40.220 38.000 0.020 0.000 1.293 196 I HN -0.278 nan 8.210 nan 0.000 0.468 197 S N 0.775 116.469 115.700 -0.010 0.000 2.536 197 S HA 0.934 5.404 4.470 -0.000 0.000 0.271 197 S C -0.655 173.935 174.600 -0.017 0.000 1.134 197 S CA -0.429 57.758 58.200 -0.022 0.000 0.897 197 S CB 1.801 64.973 63.200 -0.045 0.000 1.094 197 S HN 1.104 nan 8.310 nan 0.000 0.473 198 A N 0.988 123.813 122.820 0.008 0.000 2.524 198 A HA 0.924 5.244 4.320 -0.000 0.000 0.289 198 A C -0.896 176.762 177.584 0.123 0.000 1.248 198 A CA -0.551 51.510 52.037 0.040 0.000 0.712 198 A CB 1.351 20.372 19.000 0.034 0.000 1.312 198 A HN 1.031 nan 8.150 nan 0.000 0.441 199 H N -1.232 117.824 119.070 -0.023 0.000 6.183 199 H HA 0.240 4.796 4.556 -0.000 0.000 0.873 199 H C 0.723 176.041 175.328 -0.016 0.000 1.954 199 H CA 0.612 56.648 56.048 -0.019 0.000 1.403 199 H CB -0.476 29.272 29.762 -0.023 0.000 4.599 199 H HN 2.313 nan 8.280 nan 0.000 0.694 200 G N 2.305 111.077 108.800 -0.046 0.000 3.329 200 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 200 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 200 G C 0.419 175.310 174.900 -0.015 0.000 1.358 200 G CA 0.437 45.501 45.100 -0.061 0.000 0.856 200 G HN 0.582 nan 8.290 nan 0.000 0.551 201 K N 1.121 121.525 120.400 0.008 0.000 2.258 201 K HA 0.531 4.851 4.320 -0.000 0.000 0.264 201 K C -0.999 175.610 176.600 0.016 0.000 1.007 201 K CA 0.576 56.871 56.287 0.014 0.000 0.941 201 K CB 0.978 33.489 32.500 0.019 0.000 0.966 201 K HN 0.168 nan 8.250 nan 0.000 0.480 202 T N 2.883 117.444 114.554 0.011 0.000 3.241 202 T HA 0.212 4.562 4.350 -0.000 0.000 0.387 202 T C -0.033 174.674 174.700 0.012 0.000 1.451 202 T CA -0.529 61.579 62.100 0.014 0.000 1.363 202 T CB -0.226 68.656 68.868 0.022 0.000 1.074 202 T HN 0.592 nan 8.240 nan 0.000 0.598 203 I N 4.132 124.681 120.570 -0.035 0.000 2.397 203 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 203 I C 0.103 176.225 176.117 0.008 0.000 1.125 203 I CA -0.157 61.075 61.300 -0.114 0.000 1.961 203 I CB -0.182 37.608 38.000 -0.350 0.000 1.508 203 I HN 0.213 nan 8.210 nan 0.000 0.886 204 V N 6.600 126.578 119.914 0.108 0.000 2.557 204 V HA -0.060 4.059 4.120 -0.000 0.000 0.301 204 V C 0.798 177.024 176.094 0.220 0.000 1.026 204 V CA -0.103 62.268 62.300 0.117 0.000 1.137 204 V CB 0.349 32.223 31.823 0.086 0.000 0.917 204 V HN 0.452 nan 8.190 nan 0.000 0.484 205 V N 0.000 120.006 119.914 0.154 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.390 62.300 0.150 0.000 1.235 205 V CB 0.000 31.886 31.823 0.105 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556