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 2qk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQ 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 I N 3.448 123.998 120.570 -0.033 0.000 2.379 2 I HA 0.286 4.456 4.170 0.000 0.000 0.290 2 I C -0.199 175.902 176.117 -0.027 0.000 1.063 2 I CA -0.563 60.719 61.300 -0.030 0.000 1.351 2 I CB 0.883 38.862 38.000 -0.034 0.000 1.410 2 I HN 0.591 nan 8.210 nan 0.000 0.505 3 V N 6.942 126.878 119.914 0.036 0.000 2.368 3 V HA 0.253 4.373 4.120 0.000 0.000 0.266 3 V C 0.518 176.669 176.094 0.095 0.000 1.045 3 V CA -0.164 62.201 62.300 0.108 0.000 0.899 3 V CB 0.798 32.801 31.823 0.301 0.000 1.006 3 V HN 0.776 nan 8.190 nan 0.000 0.470 4 S N 5.304 121.000 115.700 -0.007 0.000 2.472 4 S HA 0.681 5.151 4.470 0.000 0.000 0.303 4 S C -0.550 174.256 174.600 0.342 0.000 1.099 4 S CA -0.438 57.803 58.200 0.069 0.000 1.077 4 S CB 1.057 64.061 63.200 -0.327 0.000 1.031 4 S HN 0.416 nan 8.310 nan 0.000 0.487 5 F N 2.493 122.647 119.950 0.339 0.000 2.375 5 F HA 0.604 5.132 4.527 0.001 0.000 0.333 5 F C 0.258 176.313 175.800 0.426 0.000 1.104 5 F CA -1.388 56.869 58.000 0.429 0.000 1.149 5 F CB 1.252 40.517 39.000 0.442 0.000 1.190 5 F HN 0.382 nan 8.300 nan 0.000 0.533 6 M N 4.656 124.597 119.600 0.567 0.000 2.165 6 M HA 0.593 5.073 4.480 0.000 0.000 0.283 6 M C -2.116 174.320 176.300 0.227 0.000 0.978 6 M CA -0.635 54.915 55.300 0.418 0.000 0.948 6 M CB 1.423 34.294 32.600 0.452 0.000 1.599 6 M HN 0.280 nan 8.290 nan 0.000 0.450 7 V N 4.064 124.039 119.914 0.103 0.000 2.891 7 V HA 0.998 5.118 4.120 0.000 0.000 0.304 7 V C -1.807 174.252 176.094 -0.058 0.000 1.171 7 V CA 0.001 62.245 62.300 -0.093 0.000 0.943 7 V CB 1.975 33.454 31.823 -0.574 0.000 1.037 7 V HN 1.159 nan 8.190 nan 0.000 0.427 8 A N 7.749 130.564 122.820 -0.009 0.000 2.365 8 A HA 1.061 5.381 4.320 0.000 0.000 0.318 8 A C -0.623 177.029 177.584 0.114 0.000 1.091 8 A CA -0.519 51.537 52.037 0.032 0.000 0.763 8 A CB 1.709 20.785 19.000 0.128 0.000 1.248 8 A HN 1.662 nan 8.150 nan 0.000 0.442 9 M N 0.487 120.059 119.600 -0.047 0.000 2.534 9 M HA 0.467 4.947 4.480 0.000 0.000 0.280 9 M C -1.361 174.852 176.300 -0.145 0.000 1.217 9 M CA -0.912 54.411 55.300 0.039 0.000 0.893 9 M CB 1.028 33.627 32.600 -0.000 0.000 1.730 9 M HN 0.439 nan 8.290 nan 0.000 0.483 10 D N 1.994 122.405 120.400 0.019 0.000 2.253 10 D HA -0.106 4.534 4.640 0.000 0.000 0.232 10 D C 0.986 177.265 176.300 -0.035 0.000 1.354 10 D CA 1.032 55.056 54.000 0.040 0.000 0.884 10 D CB 0.581 41.477 40.800 0.160 0.000 1.247 10 D HN 0.830 nan 8.370 nan 0.000 0.512 11 E N -0.653 119.538 120.200 -0.015 0.000 2.385 11 E HA -0.055 4.295 4.350 0.000 0.000 0.194 11 E C 0.371 177.005 176.600 0.058 0.000 1.013 11 E CA 0.437 56.834 56.400 -0.005 0.000 0.866 11 E CB -0.255 29.466 29.700 0.035 0.000 0.832 11 E HN 0.304 nan 8.360 nan 0.000 0.500 12 N N 0.973 119.734 118.700 0.103 0.000 2.295 12 N HA 0.173 4.914 4.740 0.000 0.000 0.221 12 N C -0.496 175.212 175.510 0.330 0.000 1.129 12 N CA -0.213 52.950 53.050 0.189 0.000 0.836 12 N CB 0.271 38.885 38.487 0.212 0.000 1.040 12 N HN 0.065 nan 8.380 nan 0.000 0.494 13 R N -1.559 119.085 120.500 0.239 0.000 3.989 13 R HA -0.144 4.196 4.340 0.000 0.000 0.377 13 R C -0.624 175.804 176.300 0.212 0.000 1.158 13 R CA 0.288 56.568 56.100 0.299 0.000 1.035 13 R CB -2.461 28.089 30.300 0.417 0.000 1.557 13 R HN 0.060 nan 8.270 nan 0.000 0.551 14 V N 2.861 122.753 119.914 -0.036 0.000 2.585 14 V HA 0.026 4.146 4.120 0.000 0.000 0.296 14 V C 1.812 177.887 176.094 -0.032 0.000 1.035 14 V CA 1.060 63.130 62.300 -0.382 0.000 1.084 14 V CB 0.938 32.565 31.823 -0.327 0.000 0.953 14 V HN 0.361 nan 8.190 nan 0.000 0.483 15 I N 1.528 122.029 120.570 -0.114 0.000 4.147 15 I HA 0.720 4.890 4.170 0.000 0.000 0.329 15 I C 0.508 176.458 176.117 -0.278 0.000 1.424 15 I CA 0.036 61.311 61.300 -0.042 0.000 1.127 15 I CB 0.657 38.692 38.000 0.059 0.000 1.128 15 I HN 0.650 nan 8.210 nan 0.000 0.417 16 G N 0.624 109.226 108.800 -0.331 0.000 2.489 16 G HA2 0.311 4.271 3.960 0.000 0.000 0.291 16 G HA3 0.311 4.271 3.960 0.000 0.000 0.291 16 G C -1.086 173.655 174.900 -0.266 0.000 1.487 16 G CA -0.497 44.406 45.100 -0.329 0.000 0.795 16 G HN -0.024 nan 8.290 nan 0.000 0.513 17 K N -1.233 119.031 120.400 -0.228 0.000 2.847 17 K HA 0.171 4.491 4.320 0.000 0.000 0.251 17 K C 1.553 178.091 176.600 -0.102 0.000 1.299 17 K CA 0.543 56.733 56.287 -0.160 0.000 0.926 17 K CB 0.285 32.681 32.500 -0.175 0.000 1.824 17 K HN 0.553 nan 8.250 nan 0.000 0.388 18 D N -0.197 120.143 120.400 -0.099 0.000 2.355 18 D HA -0.056 4.584 4.640 0.000 0.000 0.233 18 D C 1.292 177.550 176.300 -0.070 0.000 0.997 18 D CA 1.359 55.319 54.000 -0.066 0.000 0.920 18 D CB -0.103 40.661 40.800 -0.060 0.000 1.063 18 D HN 0.118 nan 8.370 nan 0.000 0.465 19 N N -0.674 117.972 118.700 -0.091 0.000 2.271 19 N HA -0.046 4.695 4.740 0.000 0.000 0.267 19 N C -0.496 174.933 175.510 -0.135 0.000 0.987 19 N CA -0.219 52.776 53.050 -0.093 0.000 0.824 19 N CB 0.140 38.586 38.487 -0.068 0.000 1.775 19 N HN -0.115 nan 8.380 nan 0.000 0.728 20 N N 2.082 120.695 118.700 -0.145 0.000 2.374 20 N HA 0.066 4.807 4.740 0.000 0.000 0.241 20 N C 0.129 175.465 175.510 -0.290 0.000 1.262 20 N CA 0.007 52.941 53.050 -0.193 0.000 0.880 20 N CB 0.453 38.843 38.487 -0.161 0.000 1.105 20 N HN 0.472 nan 8.380 nan 0.000 0.438 21 L N -0.699 120.279 121.223 -0.407 0.000 2.439 21 L HA 0.420 4.760 4.340 0.000 0.000 0.261 21 L C -1.584 174.822 176.870 -0.772 0.000 1.153 21 L CA -1.332 53.096 54.840 -0.687 0.000 0.808 21 L CB 0.396 41.903 42.059 -0.920 0.000 1.126 21 L HN 0.239 nan 8.230 nan 0.000 0.460 22 P HA -0.018 nan 4.420 nan 0.000 0.220 22 P C -0.350 176.553 177.300 -0.662 0.000 1.148 22 P CA 1.345 64.018 63.100 -0.711 0.000 0.803 22 P CB -0.023 31.305 31.700 -0.620 0.000 0.782 23 W N -0.969 119.952 121.300 -0.631 0.000 3.154 23 W HA 0.673 5.333 4.660 -0.000 0.000 0.643 23 W C -0.224 176.171 176.519 -0.206 0.000 2.365 23 W CA -0.554 56.478 57.345 -0.521 0.000 0.978 23 W CB 0.101 29.154 29.460 -0.678 0.000 3.075 23 W HN -0.494 nan 8.180 nan 0.000 0.635 24 R N 0.213 120.873 120.500 0.266 0.000 2.600 24 R HA 0.160 4.501 4.340 0.000 0.000 0.266 24 R C -2.310 174.122 176.300 0.219 0.000 0.739 24 R CA -0.172 56.021 56.100 0.154 0.000 0.828 24 R CB -0.883 29.452 30.300 0.059 0.000 1.487 24 R HN 0.425 nan 8.270 nan 0.000 0.336 25 L N 6.244 127.614 121.223 0.245 0.000 2.556 25 L HA 0.437 4.777 4.340 0.000 0.000 0.243 25 L C -1.637 175.317 176.870 0.140 0.000 1.331 25 L CA -2.059 52.890 54.840 0.182 0.000 0.927 25 L CB 1.276 43.394 42.059 0.098 0.000 1.219 25 L HN 0.365 nan 8.230 nan 0.000 0.490 26 P HA -0.366 nan 4.420 nan 0.000 0.230 26 P C 1.823 179.205 177.300 0.137 0.000 1.124 26 P CA 1.950 65.116 63.100 0.111 0.000 0.985 26 P CB 0.230 31.986 31.700 0.095 0.000 0.774 27 S N -1.714 114.092 115.700 0.176 0.000 2.402 27 S HA -0.189 4.281 4.470 0.000 0.000 0.229 27 S C 1.968 176.740 174.600 0.286 0.000 1.021 27 S CA 1.135 59.473 58.200 0.230 0.000 0.974 27 S CB -0.707 62.661 63.200 0.281 0.000 0.800 27 S HN 0.082 nan 8.310 nan 0.000 0.484 28 E N 1.242 121.576 120.200 0.223 0.000 2.031 28 E HA -0.098 4.252 4.350 0.000 0.000 0.193 28 E C 2.073 178.809 176.600 0.227 0.000 0.994 28 E CA 1.218 57.742 56.400 0.207 0.000 0.800 28 E CB -0.465 29.167 29.700 -0.115 0.000 0.752 28 E HN 0.565 nan 8.360 nan 0.000 0.447 29 L N 0.880 122.199 121.223 0.159 0.000 2.263 29 L HA -0.241 4.099 4.340 0.000 0.000 0.216 29 L C 2.633 179.571 176.870 0.112 0.000 1.111 29 L CA 0.883 55.803 54.840 0.133 0.000 0.773 29 L CB -0.433 41.689 42.059 0.106 0.000 0.906 29 L HN 0.148 nan 8.230 nan 0.000 0.439 30 Q N -0.327 119.552 119.800 0.131 0.000 1.941 30 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 30 Q C 2.054 178.101 176.000 0.079 0.000 0.982 30 Q CA 1.728 57.592 55.803 0.102 0.000 0.839 30 Q CB -0.751 28.065 28.738 0.130 0.000 0.904 30 Q HN 0.396 nan 8.270 nan 0.000 0.427 31 Y N 0.053 120.334 120.300 -0.032 0.000 2.172 31 Y HA -0.305 4.247 4.550 0.003 0.000 0.280 31 Y C 1.825 177.662 175.900 -0.104 0.000 1.209 31 Y CA 1.780 59.771 58.100 -0.182 0.000 1.171 31 Y CB -0.351 37.753 38.460 -0.594 0.000 0.965 31 Y HN 0.009 nan 8.280 nan 0.000 0.520 32 V N 0.134 120.021 119.914 -0.045 0.000 2.239 32 V HA -0.268 3.853 4.120 0.000 0.000 0.242 32 V C 2.399 178.394 176.094 -0.164 0.000 1.038 32 V CA 2.094 64.349 62.300 -0.075 0.000 1.002 32 V CB -0.819 31.083 31.823 0.131 0.000 0.641 32 V HN 0.285 nan 8.190 nan 0.000 0.449 33 K N 0.491 120.843 120.400 -0.080 0.000 2.030 33 K HA -0.363 3.957 4.320 0.000 0.000 0.222 33 K C 2.224 178.725 176.600 -0.166 0.000 1.056 33 K CA 2.720 58.942 56.287 -0.108 0.000 0.957 33 K CB -0.358 32.112 32.500 -0.049 0.000 0.727 33 K HN 0.386 nan 8.250 nan 0.000 0.452 34 K N -0.355 119.949 120.400 -0.161 0.000 1.990 34 K HA -0.221 4.099 4.320 0.000 0.000 0.225 34 K C 1.870 178.320 176.600 -0.249 0.000 1.053 34 K CA 3.047 59.229 56.287 -0.175 0.000 0.982 34 K CB -0.546 31.855 32.500 -0.165 0.000 0.734 34 K HN 0.367 nan 8.250 nan 0.000 0.448 35 T N -0.995 113.310 114.554 -0.416 0.000 2.881 35 T HA -0.150 4.201 4.350 0.000 0.000 0.270 35 T C 1.953 176.295 174.700 -0.598 0.000 1.068 35 T CA 1.813 63.644 62.100 -0.449 0.000 1.131 35 T CB -0.541 67.965 68.868 -0.603 0.000 0.871 35 T HN 0.503 nan 8.240 nan 0.000 0.479 36 T N 0.254 114.410 114.554 -0.663 0.000 2.976 36 T HA 0.157 4.507 4.350 0.000 0.000 0.257 36 T C 0.827 175.337 174.700 -0.317 0.000 1.051 36 T CA -0.204 61.373 62.100 -0.871 0.000 1.141 36 T CB -0.478 67.961 68.868 -0.714 0.000 0.881 36 T HN 0.187 nan 8.240 nan 0.000 0.461 37 M N 1.931 121.428 119.600 -0.171 0.000 2.243 37 M HA 0.290 4.770 4.480 0.000 0.000 0.365 37 M C 1.214 177.548 176.300 0.057 0.000 1.327 37 M CA 0.808 56.073 55.300 -0.058 0.000 0.918 37 M CB -0.646 31.919 32.600 -0.059 0.000 1.894 37 M HN 0.485 nan 8.290 nan 0.000 0.473 38 G N 2.900 111.684 108.800 -0.026 0.000 2.147 38 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 38 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 38 G C -0.421 174.293 174.900 -0.310 0.000 1.005 38 G CA 0.391 45.413 45.100 -0.130 0.000 0.713 38 G HN 0.979 nan 8.290 nan 0.000 0.515 39 H N -0.760 118.295 119.070 -0.025 0.000 2.895 39 H HA 0.552 5.107 4.556 -0.002 0.000 0.373 39 H C -2.692 172.653 175.328 0.029 0.000 1.174 39 H CA -1.752 54.333 56.048 0.061 0.000 1.144 39 H CB 2.202 32.096 29.762 0.222 0.000 1.793 39 H HN 0.073 nan 8.280 nan 0.000 0.551 40 P HA 0.071 nan 4.420 nan 0.000 0.276 40 P C -0.915 176.440 177.300 0.092 0.000 1.235 40 P CA -0.417 62.734 63.100 0.086 0.000 0.772 40 P CB 0.597 32.339 31.700 0.070 0.000 0.871 41 L N 5.148 126.350 121.223 -0.036 0.000 2.272 41 L HA 0.331 4.671 4.340 0.000 0.000 0.289 41 L C -0.085 176.750 176.870 -0.058 0.000 1.032 41 L CA -0.179 54.602 54.840 -0.097 0.000 0.810 41 L CB 0.440 42.273 42.059 -0.375 0.000 1.205 41 L HN 0.263 nan 8.230 nan 0.000 0.422 42 I N 5.560 126.110 120.570 -0.032 0.000 2.330 42 I HA 0.458 4.628 4.170 0.000 0.000 0.289 42 I C 0.137 176.230 176.117 -0.041 0.000 1.001 42 I CA -0.328 60.922 61.300 -0.084 0.000 1.193 42 I CB 0.792 38.642 38.000 -0.251 0.000 1.345 42 I HN 0.647 nan 8.210 nan 0.000 0.461 43 M N 3.876 123.473 119.600 -0.004 0.000 2.631 43 M HA 0.878 5.359 4.480 0.000 0.000 0.288 43 M C -0.104 176.195 176.300 -0.002 0.000 1.260 43 M CA -0.687 54.629 55.300 0.027 0.000 0.842 43 M CB 2.285 34.969 32.600 0.140 0.000 1.743 43 M HN 0.381 nan 8.290 nan 0.000 0.461 44 G N 0.655 109.444 108.800 -0.019 0.000 2.557 44 G HA2 0.441 4.402 3.960 0.000 0.000 0.292 44 G HA3 0.441 4.402 3.960 0.000 0.000 0.292 44 G C 0.214 175.096 174.900 -0.029 0.000 1.237 44 G CA -0.804 44.269 45.100 -0.045 0.000 0.978 44 G HN 0.900 nan 8.290 nan 0.000 0.498 45 R N -0.521 119.914 120.500 -0.109 0.000 2.080 45 R HA -0.093 4.247 4.340 0.000 0.000 0.236 45 R C 2.492 178.810 176.300 0.029 0.000 1.137 45 R CA 1.578 57.607 56.100 -0.118 0.000 0.943 45 R CB -0.206 29.921 30.300 -0.289 0.000 0.846 45 R HN 0.292 nan 8.270 nan 0.000 0.431 46 K N 0.416 120.808 120.400 -0.013 0.000 2.097 46 K HA -0.101 4.219 4.320 0.000 0.000 0.205 46 K C 1.705 178.305 176.600 -0.001 0.000 1.050 46 K CA 1.090 57.375 56.287 -0.004 0.000 0.938 46 K CB -0.463 32.021 32.500 -0.027 0.000 0.718 46 K HN 0.055 nan 8.250 nan 0.000 0.442 47 N N -0.038 118.666 118.700 0.005 0.000 2.104 47 N HA -0.219 4.521 4.740 0.000 0.000 0.190 47 N C 1.627 177.178 175.510 0.067 0.000 1.024 47 N CA 1.251 54.311 53.050 0.018 0.000 0.853 47 N CB -0.287 38.214 38.487 0.024 0.000 1.008 47 N HN 0.319 nan 8.380 nan 0.000 0.424 48 Y N 1.011 121.323 120.300 0.020 0.000 2.242 48 Y HA -0.068 4.464 4.550 -0.030 0.000 0.291 48 Y C 1.945 177.865 175.900 0.034 0.000 1.137 48 Y CA 1.596 59.721 58.100 0.041 0.000 1.181 48 Y CB -0.180 38.316 38.460 0.060 0.000 0.989 48 Y HN 0.116 nan 8.280 nan 0.000 0.527 49 E N 0.103 120.254 120.200 -0.082 0.000 2.204 49 E HA -0.095 4.255 4.350 0.000 0.000 0.194 49 E C 2.270 178.758 176.600 -0.185 0.000 0.989 49 E CA 0.962 57.270 56.400 -0.153 0.000 0.824 49 E CB -0.240 29.460 29.700 0.000 0.000 0.756 49 E HN 0.580 nan 8.360 nan 0.000 0.477 50 A N 0.861 123.595 122.820 -0.143 0.000 1.841 50 A HA -0.167 4.154 4.320 0.000 0.000 0.214 50 A C 2.173 179.662 177.584 -0.158 0.000 1.195 50 A CA 1.167 53.122 52.037 -0.136 0.000 0.611 50 A CB -0.654 18.273 19.000 -0.122 0.000 0.835 50 A HN 0.168 nan 8.150 nan 0.000 0.443 51 I N -0.894 119.578 120.570 -0.163 0.000 2.151 51 I HA -0.179 3.991 4.170 0.000 0.000 0.243 51 I C 2.036 178.003 176.117 -0.251 0.000 1.080 51 I CA 1.423 62.630 61.300 -0.156 0.000 1.339 51 I CB -0.735 37.216 38.000 -0.082 0.000 1.039 51 I HN 0.553 nan 8.210 nan 0.000 0.409 52 G N 1.658 110.166 108.800 -0.486 0.000 2.162 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 52 G C 0.257 174.952 174.900 -0.342 0.000 0.976 52 G CA 0.501 45.337 45.100 -0.440 0.000 0.655 52 G HN 0.682 nan 8.290 nan 0.000 0.533 53 R N -2.253 118.047 120.500 -0.334 0.000 2.753 53 R HA 0.579 4.919 4.340 0.000 0.000 0.272 53 R C -3.496 172.902 176.300 0.164 0.000 1.034 53 R CA -1.716 54.385 56.100 0.000 0.000 0.869 53 R CB -0.159 30.142 30.300 0.001 0.000 1.264 53 R HN 0.026 nan 8.270 nan 0.000 0.481 54 P HA 0.059 nan 4.420 nan 0.000 0.268 54 P C -0.835 176.486 177.300 0.035 0.000 1.204 54 P CA -0.340 62.843 63.100 0.138 0.000 0.768 54 P CB 0.362 32.107 31.700 0.074 0.000 0.842 55 L N 6.939 128.152 121.223 -0.018 0.000 2.278 55 L HA 0.330 4.670 4.340 0.000 0.000 0.287 55 L C -1.977 174.852 176.870 -0.067 0.000 1.072 55 L CA -1.853 52.948 54.840 -0.065 0.000 0.819 55 L CB -0.196 41.773 42.059 -0.150 0.000 1.176 55 L HN 0.260 nan 8.230 nan 0.000 0.435 56 P HA 0.247 nan 4.420 nan 0.000 0.265 56 P C 0.769 178.035 177.300 -0.057 0.000 1.193 56 P CA 0.476 63.551 63.100 -0.043 0.000 0.765 56 P CB 0.729 32.410 31.700 -0.032 0.000 0.823 57 G N 1.771 110.540 108.800 -0.053 0.000 2.176 57 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 57 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 57 G C 0.121 174.981 174.900 -0.066 0.000 0.986 57 G CA -0.370 44.697 45.100 -0.056 0.000 0.643 57 G HN 0.597 nan 8.290 nan 0.000 0.522 58 R N -0.304 120.152 120.500 -0.073 0.000 2.604 58 R HA 0.522 4.862 4.340 0.000 0.000 0.281 58 R C -0.158 176.101 176.300 -0.068 0.000 1.020 58 R CA -0.958 55.095 56.100 -0.078 0.000 0.899 58 R CB 1.185 31.410 30.300 -0.124 0.000 1.205 58 R HN 0.220 nan 8.270 nan 0.000 0.450 59 R N 2.118 122.588 120.500 -0.050 0.000 2.345 59 R HA 0.118 4.458 4.340 0.000 0.000 0.331 59 R C -0.523 175.744 176.300 -0.055 0.000 1.067 59 R CA -0.298 55.776 56.100 -0.043 0.000 0.962 59 R CB -0.069 30.215 30.300 -0.026 0.000 0.987 59 R HN 0.335 nan 8.270 nan 0.000 0.451 60 N N 2.968 121.630 118.700 -0.064 0.000 2.488 60 N HA 0.276 5.016 4.740 0.000 0.000 0.274 60 N C -0.667 174.805 175.510 -0.062 0.000 1.111 60 N CA 0.109 53.116 53.050 -0.072 0.000 0.974 60 N CB 0.886 39.340 38.487 -0.055 0.000 1.089 60 N HN 0.426 nan 8.380 nan 0.000 0.465 61 I N 2.960 123.495 120.570 -0.059 0.000 2.512 61 I HA 0.376 4.546 4.170 0.000 0.000 0.287 61 I C -0.673 175.412 176.117 -0.054 0.000 1.069 61 I CA -0.532 60.735 61.300 -0.055 0.000 1.056 61 I CB 1.500 39.474 38.000 -0.042 0.000 1.229 61 I HN 0.252 nan 8.210 nan 0.000 0.429 62 I N 6.163 126.695 120.570 -0.065 0.000 2.460 62 I HA 0.460 4.631 4.170 0.000 0.000 0.298 62 I C -0.515 175.546 176.117 -0.094 0.000 0.989 62 I CA -1.071 60.193 61.300 -0.061 0.000 1.173 62 I CB 2.134 40.109 38.000 -0.042 0.000 1.338 62 I HN 0.140 nan 8.210 nan 0.000 0.456 63 V N 4.386 124.247 119.914 -0.089 0.000 2.350 63 V HA 0.476 4.597 4.120 0.000 0.000 0.285 63 V C -0.256 175.760 176.094 -0.131 0.000 1.014 63 V CA -0.267 61.981 62.300 -0.087 0.000 0.831 63 V CB 1.220 33.052 31.823 0.016 0.000 1.000 63 V HN 0.840 nan 8.190 nan 0.000 0.433 64 T N 3.629 118.087 114.554 -0.159 0.000 2.909 64 T HA 0.368 4.719 4.350 0.000 0.000 0.299 64 T C 0.917 175.609 174.700 -0.013 0.000 1.073 64 T CA -0.918 61.103 62.100 -0.131 0.000 0.999 64 T CB 2.130 70.866 68.868 -0.220 0.000 1.098 64 T HN 0.698 nan 8.240 nan 0.000 0.477 65 R N 1.350 121.853 120.500 0.005 0.000 2.235 65 R HA 0.023 4.363 4.340 0.000 0.000 0.213 65 R C 0.767 177.112 176.300 0.075 0.000 1.059 65 R CA 0.381 56.511 56.100 0.050 0.000 0.997 65 R CB -0.318 29.987 30.300 0.008 0.000 0.884 65 R HN 0.558 nan 8.270 nan 0.000 0.462 66 N N 2.731 121.472 118.700 0.068 0.000 2.416 66 N HA -0.081 4.659 4.740 0.000 0.000 0.271 66 N C 0.922 176.497 175.510 0.107 0.000 1.245 66 N CA -0.190 52.897 53.050 0.062 0.000 0.940 66 N CB 0.633 39.138 38.487 0.030 0.000 1.175 66 N HN 0.376 nan 8.380 nan 0.000 0.483 67 E N 2.611 122.788 120.200 -0.039 0.000 2.472 67 E HA -0.092 4.258 4.350 0.000 0.000 0.200 67 E C 0.791 177.325 176.600 -0.111 0.000 1.046 67 E CA 0.623 56.894 56.400 -0.215 0.000 0.871 67 E CB 0.138 29.705 29.700 -0.222 0.000 0.806 67 E HN 0.659 nan 8.360 nan 0.000 0.533 68 G N 0.391 109.161 108.800 -0.049 0.000 3.839 68 G HA2 0.021 3.981 3.960 0.000 0.000 0.286 68 G HA3 0.021 3.981 3.960 0.000 0.000 0.286 68 G C -0.894 173.889 174.900 -0.195 0.000 1.005 68 G CA -0.513 44.537 45.100 -0.083 0.000 0.824 68 G HN 0.235 nan 8.290 nan 0.000 0.489 69 Y N 2.685 122.777 120.300 -0.347 0.000 2.365 69 Y HA 0.527 5.077 4.550 -0.001 0.000 0.340 69 Y C -0.382 175.154 175.900 -0.607 0.000 1.016 69 Y CA -0.588 57.318 58.100 -0.323 0.000 1.196 69 Y CB 0.355 38.723 38.460 -0.153 0.000 1.167 69 Y HN 0.183 nan 8.280 nan 0.000 0.509 70 H N 4.823 123.585 119.070 -0.513 0.000 2.771 70 H HA 0.574 5.128 4.556 -0.004 0.000 0.361 70 H C -1.309 173.682 175.328 -0.562 0.000 1.108 70 H CA -0.750 55.053 56.048 -0.407 0.000 1.201 70 H CB 1.721 31.374 29.762 -0.181 0.000 1.681 70 H HN 0.578 nan 8.280 nan 0.000 0.534 71 V N 1.697 121.419 119.914 -0.321 0.000 2.925 71 V HA 0.354 4.474 4.120 0.000 0.000 0.311 71 V C -0.580 175.422 176.094 -0.153 0.000 1.104 71 V CA -0.738 61.400 62.300 -0.269 0.000 0.954 71 V CB 2.576 34.166 31.823 -0.388 0.000 1.022 71 V HN 0.695 nan 8.190 nan 0.000 0.427 72 E N 3.091 123.235 120.200 -0.092 0.000 2.354 72 E HA 0.575 4.925 4.350 0.000 0.000 0.269 72 E C 0.941 177.509 176.600 -0.053 0.000 1.036 72 E CA 1.241 57.605 56.400 -0.060 0.000 0.876 72 E CB 0.992 30.670 29.700 -0.036 0.000 1.009 72 E HN 1.592 nan 8.360 nan 0.000 0.416 73 G N 2.322 111.094 108.800 -0.048 0.000 2.176 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 73 G C 0.080 174.947 174.900 -0.053 0.000 0.979 73 G CA 0.113 45.192 45.100 -0.036 0.000 0.641 73 G HN 0.608 nan 8.290 nan 0.000 0.530 74 C N 0.743 119.991 119.300 -0.087 0.000 2.634 74 C HA 0.719 5.179 4.460 0.000 0.000 0.313 74 C C 0.280 175.225 174.990 -0.074 0.000 1.198 74 C CA -1.039 57.914 59.018 -0.108 0.000 1.605 74 C CB 1.722 29.329 27.740 -0.222 0.000 2.196 74 C HN 0.529 nan 8.230 nan 0.000 0.486 75 E N 0.628 120.793 120.200 -0.058 0.000 2.283 75 E HA 0.617 4.967 4.350 0.000 0.000 0.267 75 E C -1.053 175.518 176.600 -0.048 0.000 1.045 75 E CA -0.495 55.885 56.400 -0.035 0.000 0.884 75 E CB 1.329 31.012 29.700 -0.027 0.000 1.106 75 E HN 0.408 nan 8.360 nan 0.000 0.408 76 V N 0.925 120.809 119.914 -0.049 0.000 2.628 76 V HA 0.705 4.825 4.120 0.000 0.000 0.306 76 V C -0.444 175.466 176.094 -0.306 0.000 1.045 76 V CA -0.749 61.460 62.300 -0.152 0.000 0.905 76 V CB 1.575 33.327 31.823 -0.119 0.000 0.997 76 V HN 0.789 nan 8.190 nan 0.000 0.436 77 A N 1.855 124.447 122.820 -0.379 0.000 2.414 77 A HA 0.806 5.126 4.320 0.000 0.000 0.306 77 A C -0.587 176.745 177.584 -0.420 0.000 1.054 77 A CA -0.487 51.364 52.037 -0.310 0.000 0.724 77 A CB 0.987 19.920 19.000 -0.111 0.000 1.267 77 A HN 1.028 nan 8.150 nan 0.000 0.418 78 H N 0.004 119.067 119.070 -0.012 0.000 2.785 78 H HA 0.513 5.070 4.556 0.003 0.000 0.268 78 H C -0.316 174.990 175.328 -0.037 0.000 1.153 78 H CA 0.437 56.471 56.048 -0.024 0.000 1.111 78 H CB 0.873 30.625 29.762 -0.016 0.000 1.633 78 H HN 0.424 nan 8.280 nan 0.000 0.576 79 S N -0.841 114.865 115.700 0.010 0.000 2.552 79 S HA 0.103 4.573 4.470 0.000 0.000 0.272 79 S C 0.845 175.368 174.600 -0.128 0.000 1.150 79 S CA -0.691 57.483 58.200 -0.044 0.000 0.849 79 S CB 1.698 64.888 63.200 -0.017 0.000 1.113 79 S HN -0.037 nan 8.310 nan 0.000 0.458 80 V N 1.821 121.590 119.914 -0.242 0.000 2.453 80 V HA -0.232 3.888 4.120 0.000 0.000 0.252 80 V C 2.507 178.298 176.094 -0.506 0.000 1.068 80 V CA 2.686 64.687 62.300 -0.498 0.000 1.070 80 V CB -0.953 30.461 31.823 -0.681 0.000 0.664 80 V HN 0.975 nan 8.190 nan 0.000 0.461 81 E N 0.872 120.930 120.200 -0.237 0.000 2.072 81 E HA -0.230 4.120 4.350 0.000 0.000 0.191 81 E C 1.944 178.514 176.600 -0.050 0.000 0.985 81 E CA 1.801 58.140 56.400 -0.102 0.000 0.801 81 E CB -0.618 29.078 29.700 -0.007 0.000 0.750 81 E HN 0.619 nan 8.360 nan 0.000 0.452 82 E N 0.436 120.609 120.200 -0.045 0.000 2.077 82 E HA -0.137 4.213 4.350 0.000 0.000 0.193 82 E C 2.174 178.770 176.600 -0.006 0.000 0.989 82 E CA 1.392 57.793 56.400 0.001 0.000 0.800 82 E CB -0.069 29.643 29.700 0.020 0.000 0.746 82 E HN 0.189 nan 8.360 nan 0.000 0.452 83 V N 0.857 120.730 119.914 -0.069 0.000 2.282 83 V HA -0.280 3.840 4.120 0.000 0.000 0.249 83 V C 1.988 178.116 176.094 0.057 0.000 1.057 83 V CA 1.878 64.150 62.300 -0.047 0.000 1.032 83 V CB -0.562 31.229 31.823 -0.054 0.000 0.645 83 V HN 0.295 nan 8.190 nan 0.000 0.447 84 F N -0.536 119.437 119.950 0.038 0.000 2.325 84 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 84 F C 2.469 178.273 175.800 0.007 0.000 1.090 84 F CA 0.871 58.876 58.000 0.008 0.000 1.392 84 F CB -0.022 38.959 39.000 -0.032 0.000 1.053 84 F HN 0.192 nan 8.300 nan 0.000 0.521 85 E N 1.333 121.641 120.200 0.180 0.000 2.028 85 E HA -0.132 4.218 4.350 0.000 0.000 0.190 85 E C 2.102 178.751 176.600 0.082 0.000 0.984 85 E CA 1.111 57.576 56.400 0.107 0.000 0.800 85 E CB -0.436 29.310 29.700 0.077 0.000 0.758 85 E HN 0.312 nan 8.360 nan 0.000 0.448 86 L N -0.364 120.900 121.223 0.069 0.000 2.129 86 L HA -0.206 4.135 4.340 0.000 0.000 0.212 86 L C 1.764 178.669 176.870 0.059 0.000 1.087 86 L CA 0.975 55.845 54.840 0.051 0.000 0.757 86 L CB -0.303 41.776 42.059 0.032 0.000 0.896 86 L HN 0.289 nan 8.230 nan 0.000 0.434 87 C N -1.519 117.838 119.300 0.094 0.000 2.778 87 C HA 0.122 4.582 4.460 0.000 0.000 0.294 87 C C 2.231 177.271 174.990 0.083 0.000 1.331 87 C CA -1.069 58.005 59.018 0.093 0.000 1.741 87 C CB -0.621 27.194 27.740 0.124 0.000 2.106 87 C HN 0.416 nan 8.230 nan 0.000 0.603 88 K N 2.344 122.790 120.400 0.077 0.000 2.097 88 K HA -0.301 4.019 4.320 0.000 0.000 0.223 88 K C 1.044 177.656 176.600 0.019 0.000 1.049 88 K CA 2.438 58.751 56.287 0.043 0.000 0.956 88 K CB -0.143 32.380 32.500 0.038 0.000 0.746 88 K HN 0.460 nan 8.250 nan 0.000 0.461 89 N N 0.366 119.076 118.700 0.018 0.000 2.314 89 N HA 0.027 4.767 4.740 0.000 0.000 0.200 89 N C -0.934 174.580 175.510 0.008 0.000 1.135 89 N CA 0.140 53.194 53.050 0.007 0.000 0.835 89 N CB 0.536 39.025 38.487 0.003 0.000 0.989 89 N HN 0.208 nan 8.380 nan 0.000 0.478 90 E N 0.290 120.501 120.200 0.019 0.000 2.167 90 E HA 0.119 4.469 4.350 0.000 0.000 0.284 90 E C 0.452 177.073 176.600 0.036 0.000 1.016 90 E CA -0.239 56.179 56.400 0.030 0.000 0.817 90 E CB 0.690 30.422 29.700 0.054 0.000 1.080 90 E HN 0.062 nan 8.360 nan 0.000 0.397 91 E N 2.652 122.878 120.200 0.043 0.000 2.103 91 E HA -0.242 4.108 4.350 0.000 0.000 0.229 91 E C 0.060 176.708 176.600 0.081 0.000 1.061 91 E CA 1.783 58.225 56.400 0.070 0.000 0.916 91 E CB -0.040 29.726 29.700 0.111 0.000 0.806 91 E HN 0.529 nan 8.360 nan 0.000 0.489 92 E N -0.659 119.633 120.200 0.154 0.000 2.340 92 E HA 0.353 4.703 4.350 0.000 0.000 0.273 92 E C -1.309 175.324 176.600 0.054 0.000 0.891 92 E CA -0.609 55.813 56.400 0.037 0.000 0.757 92 E CB 1.236 30.900 29.700 -0.059 0.000 1.231 92 E HN -0.064 nan 8.360 nan 0.000 0.439 93 I N 3.188 123.689 120.570 -0.116 0.000 2.474 93 I HA 0.374 4.544 4.170 0.000 0.000 0.294 93 I C -0.749 175.200 176.117 -0.280 0.000 1.005 93 I CA -0.653 60.617 61.300 -0.050 0.000 1.113 93 I CB 0.974 38.993 38.000 0.032 0.000 1.289 93 I HN 0.508 nan 8.210 nan 0.000 0.436 94 F N 5.364 125.316 119.950 0.003 0.000 2.402 94 F HA 0.416 4.946 4.527 0.004 0.000 0.355 94 F C 0.463 176.290 175.800 0.045 0.000 1.123 94 F CA -0.776 57.240 58.000 0.026 0.000 1.021 94 F CB 1.158 40.147 39.000 -0.017 0.000 1.160 94 F HN 0.123 nan 8.300 nan 0.000 0.451 95 I N 4.689 125.380 120.570 0.202 0.000 2.406 95 I HA -0.064 4.106 4.170 0.000 0.000 0.293 95 I C 0.818 177.023 176.117 0.148 0.000 1.101 95 I CA 0.218 61.543 61.300 0.043 0.000 1.334 95 I CB -0.581 37.421 38.000 0.003 0.000 1.421 95 I HN 0.623 nan 8.210 nan 0.000 0.513 96 F N 5.122 125.009 119.950 -0.104 0.000 2.416 96 F HA 0.302 4.838 4.527 0.016 0.000 0.296 96 F C 1.513 177.221 175.800 -0.152 0.000 1.099 96 F CA 0.825 58.800 58.000 -0.042 0.000 1.427 96 F CB 0.228 39.210 39.000 -0.029 0.000 1.079 96 F HN 0.688 nan 8.300 nan 0.000 0.536 97 G N -1.049 107.531 108.800 -0.367 0.000 2.342 97 G HA2 0.404 4.364 3.960 0.000 0.000 0.220 97 G HA3 0.404 4.364 3.960 0.000 0.000 0.220 97 G C -0.130 174.546 174.900 -0.374 0.000 1.243 97 G CA -0.285 44.335 45.100 -0.799 0.000 1.083 97 G HN 1.123 nan 8.290 nan 0.000 0.500 98 G N -1.835 106.827 108.800 -0.231 0.000 3.190 98 G HA2 0.462 4.422 3.960 0.000 0.000 0.686 98 G HA3 0.462 4.422 3.960 0.000 0.000 0.686 98 G C 1.072 175.916 174.900 -0.094 0.000 1.033 98 G CA 0.780 45.812 45.100 -0.114 0.000 0.797 98 G HN 2.432 nan 8.290 nan 0.000 0.567 99 A N 1.770 124.651 122.820 0.102 0.000 1.917 99 A HA -0.138 4.182 4.320 0.000 0.000 0.219 99 A C 2.401 180.060 177.584 0.125 0.000 1.182 99 A CA 2.448 54.621 52.037 0.226 0.000 0.633 99 A CB -0.310 18.791 19.000 0.169 0.000 0.819 99 A HN 0.848 nan 8.150 nan 0.000 0.448 100 Q N -0.639 119.189 119.800 0.047 0.000 2.167 100 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 100 Q C 2.121 178.139 176.000 0.030 0.000 0.970 100 Q CA 0.977 56.799 55.803 0.032 0.000 0.855 100 Q CB -0.444 28.300 28.738 0.011 0.000 0.911 100 Q HN 0.655 nan 8.270 nan 0.000 0.438 101 I N 0.080 120.633 120.570 -0.029 0.000 2.226 101 I HA -0.250 3.921 4.170 0.000 0.000 0.245 101 I C 2.132 178.278 176.117 0.049 0.000 1.100 101 I CA 1.278 62.574 61.300 -0.008 0.000 1.374 101 I CB -1.440 36.480 38.000 -0.134 0.000 1.057 101 I HN 0.132 nan 8.210 nan 0.000 0.413 102 Y N 1.537 121.835 120.300 -0.004 0.000 2.165 102 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 102 Y C 2.507 178.492 175.900 0.141 0.000 1.155 102 Y CA 1.240 59.235 58.100 -0.175 0.000 1.164 102 Y CB -0.927 37.320 38.460 -0.355 0.000 0.978 102 Y HN 0.249 nan 8.280 nan 0.000 0.513 103 D N -0.012 120.528 120.400 0.234 0.000 2.104 103 D HA -0.189 4.451 4.640 0.000 0.000 0.194 103 D C 2.422 178.820 176.300 0.163 0.000 0.994 103 D CA 1.028 55.130 54.000 0.169 0.000 0.830 103 D CB -0.574 40.276 40.800 0.083 0.000 0.959 103 D HN 0.267 nan 8.370 nan 0.000 0.452 104 L N -0.372 120.926 121.223 0.125 0.000 2.021 104 L HA -0.220 4.120 4.340 0.000 0.000 0.215 104 L C 1.816 178.687 176.870 0.002 0.000 1.074 104 L CA 1.379 56.214 54.840 -0.008 0.000 0.760 104 L CB -0.307 41.675 42.059 -0.129 0.000 0.889 104 L HN 0.034 nan 8.230 nan 0.000 0.433 105 F N -1.950 118.227 119.950 0.378 0.000 2.641 105 F HA 0.022 4.551 4.527 0.003 0.000 0.302 105 F C 1.628 177.761 175.800 0.555 0.000 1.098 105 F CA -0.432 57.928 58.000 0.600 0.000 1.318 105 F CB 0.152 39.520 39.000 0.615 0.000 1.035 105 F HN -0.059 nan 8.300 nan 0.000 0.551 106 L N 1.557 123.086 121.223 0.510 0.000 2.012 106 L HA -0.090 4.250 4.340 0.000 0.000 0.210 106 L C -0.398 176.516 176.870 0.074 0.000 1.073 106 L CA 2.068 57.093 54.840 0.309 0.000 0.748 106 L CB -1.790 40.400 42.059 0.219 0.000 0.891 106 L HN -0.033 nan 8.230 nan 0.000 0.431 107 P HA -0.109 nan 4.420 nan 0.000 0.234 107 P C 0.388 177.482 177.300 -0.343 0.000 1.167 107 P CA 1.294 64.177 63.100 -0.361 0.000 0.763 107 P CB -0.055 31.252 31.700 -0.655 0.000 0.835 108 Y N -2.120 118.307 120.300 0.212 0.000 2.483 108 Y HA 0.114 4.665 4.550 0.001 0.000 0.258 108 Y C 1.144 177.136 175.900 0.154 0.000 1.083 108 Y CA -0.666 57.568 58.100 0.224 0.000 1.283 108 Y CB -0.875 37.836 38.460 0.419 0.000 1.178 108 Y HN -0.333 nan 8.280 nan 0.000 0.515 109 V N 1.642 121.699 119.914 0.239 0.000 2.681 109 V HA -0.073 4.047 4.120 0.000 0.000 0.306 109 V C -0.215 175.891 176.094 0.020 0.000 1.077 109 V CA 0.319 62.675 62.300 0.093 0.000 1.224 109 V CB 0.274 32.030 31.823 -0.111 0.000 0.879 109 V HN 0.373 nan 8.190 nan 0.000 0.494 110 D N 1.165 121.549 120.400 -0.026 0.000 2.500 110 D HA 0.253 4.893 4.640 0.000 0.000 0.218 110 D C 0.278 176.450 176.300 -0.212 0.000 1.140 110 D CA -0.112 53.761 54.000 -0.212 0.000 0.830 110 D CB 0.511 41.233 40.800 -0.130 0.000 1.055 110 D HN 0.693 nan 8.370 nan 0.000 0.512 111 K N 0.618 121.076 120.400 0.097 0.000 2.523 111 K HA 0.505 4.825 4.320 0.000 0.000 0.257 111 K C -2.010 174.955 176.600 0.609 0.000 0.932 111 K CA -0.747 55.734 56.287 0.324 0.000 0.812 111 K CB 2.014 34.665 32.500 0.252 0.000 1.326 111 K HN -0.053 nan 8.250 nan 0.000 0.433 112 L N 4.682 126.319 121.223 0.689 0.000 2.356 112 L HA 0.485 4.826 4.340 0.000 0.000 0.277 112 L C -1.565 175.616 176.870 0.518 0.000 0.996 112 L CA -0.902 54.288 54.840 0.583 0.000 0.822 112 L CB 1.095 43.333 42.059 0.299 0.000 1.256 112 L HN 0.746 nan 8.230 nan 0.000 0.413 113 Y N 5.446 125.978 120.300 0.387 0.000 2.721 113 Y HA 0.419 4.972 4.550 0.005 0.000 0.328 113 Y C 0.221 176.294 175.900 0.288 0.000 1.003 113 Y CA -0.633 57.701 58.100 0.390 0.000 1.275 113 Y CB 0.636 39.354 38.460 0.429 0.000 1.097 113 Y HN 0.300 nan 8.280 nan 0.000 0.514 114 I N 2.658 123.445 120.570 0.362 0.000 2.359 114 I HA 0.309 4.479 4.170 0.000 0.000 0.294 114 I C -0.070 176.174 176.117 0.212 0.000 0.987 114 I CA -0.412 60.980 61.300 0.153 0.000 1.225 114 I CB 1.782 39.786 38.000 0.007 0.000 1.366 114 I HN 0.376 nan 8.210 nan 0.000 0.466 115 T N 6.431 121.046 114.554 0.101 0.000 2.771 115 T HA 0.335 4.686 4.350 0.000 0.000 0.281 115 T C -0.264 174.361 174.700 -0.126 0.000 0.982 115 T CA -0.751 61.375 62.100 0.042 0.000 0.978 115 T CB 0.856 69.726 68.868 0.005 0.000 0.930 115 T HN 0.414 nan 8.240 nan 0.000 0.447 116 K N 3.488 123.798 120.400 -0.150 0.000 2.414 116 K HA 0.385 4.706 4.320 0.000 0.000 0.251 116 K C -0.778 175.581 176.600 -0.401 0.000 1.037 116 K CA -0.756 55.362 56.287 -0.283 0.000 0.980 116 K CB 0.808 33.127 32.500 -0.301 0.000 1.280 116 K HN 0.375 nan 8.250 nan 0.000 0.451 117 I N 3.083 123.412 120.570 -0.402 0.000 2.452 117 I HA -0.001 4.169 4.170 0.000 0.000 0.287 117 I C 0.201 176.118 176.117 -0.333 0.000 1.079 117 I CA -0.119 60.972 61.300 -0.348 0.000 1.387 117 I CB -0.007 37.677 38.000 -0.526 0.000 1.404 117 I HN 0.405 nan 8.210 nan 0.000 0.522 118 H N 6.259 125.287 119.070 -0.069 0.000 2.872 118 H HA 0.474 5.030 4.556 0.001 0.000 0.273 118 H C -0.316 175.011 175.328 -0.001 0.000 1.205 118 H CA 0.054 56.076 56.048 -0.044 0.000 1.342 118 H CB 0.001 29.734 29.762 -0.049 0.000 1.469 118 H HN 0.486 nan 8.280 nan 0.000 0.487 119 H N 1.659 120.650 119.070 -0.131 0.000 2.917 119 H HA 0.283 4.839 4.556 0.001 0.000 0.272 119 H C -1.859 173.174 175.328 -0.493 0.000 1.228 119 H CA -0.686 55.158 56.048 -0.339 0.000 1.614 119 H CB 0.404 29.846 29.762 -0.534 0.000 1.959 119 H HN 0.644 nan 8.280 nan 0.000 0.500 120 A N 4.912 127.311 122.820 -0.702 0.000 2.287 120 A HA 0.660 4.980 4.320 0.000 0.000 0.317 120 A C -1.245 176.125 177.584 -0.356 0.000 1.220 120 A CA -0.471 51.355 52.037 -0.351 0.000 0.835 120 A CB 0.255 19.145 19.000 -0.183 0.000 1.180 120 A HN 0.288 nan 8.150 nan 0.000 0.500 121 F N 0.193 120.206 119.950 0.106 0.000 2.509 121 F HA 0.579 5.108 4.527 0.003 0.000 0.334 121 F C 0.688 176.522 175.800 0.058 0.000 1.060 121 F CA -0.760 57.321 58.000 0.134 0.000 0.997 121 F CB 1.099 40.205 39.000 0.176 0.000 1.271 121 F HN 0.559 nan 8.300 nan 0.000 0.488 122 E N 0.551 120.898 120.200 0.243 0.000 2.223 122 E HA 0.572 4.922 4.350 0.000 0.000 0.282 122 E C -0.067 176.576 176.600 0.073 0.000 1.046 122 E CA 0.008 56.484 56.400 0.127 0.000 0.857 122 E CB 0.604 30.363 29.700 0.097 0.000 1.055 122 E HN 0.764 nan 8.360 nan 0.000 0.409 123 G N 3.157 111.970 108.800 0.022 0.000 2.321 123 G HA2 0.301 4.262 3.960 0.000 0.000 0.296 123 G HA3 0.301 4.262 3.960 0.000 0.000 0.296 123 G C -0.981 173.874 174.900 -0.076 0.000 1.287 123 G CA -0.044 45.024 45.100 -0.054 0.000 0.846 123 G HN 0.505 nan 8.290 nan 0.000 0.508 124 D N -2.090 118.237 120.400 -0.122 0.000 2.430 124 D HA 0.232 4.872 4.640 0.000 0.000 0.289 124 D C 0.586 176.904 176.300 0.031 0.000 1.215 124 D CA 0.537 54.539 54.000 0.004 0.000 0.838 124 D CB 0.734 41.567 40.800 0.055 0.000 1.290 124 D HN 0.526 nan 8.370 nan 0.000 0.521 125 T N -0.388 114.090 114.554 -0.126 0.000 2.902 125 T HA 0.638 4.988 4.350 0.000 0.000 0.283 125 T C -1.362 173.220 174.700 -0.196 0.000 1.009 125 T CA -0.293 61.796 62.100 -0.019 0.000 1.051 125 T CB 0.619 69.481 68.868 -0.010 0.000 0.999 125 T HN -0.035 nan 8.240 nan 0.000 0.474 126 F N 1.848 121.839 119.950 0.069 0.000 2.613 126 F HA 0.536 5.064 4.527 0.002 0.000 0.314 126 F C -0.578 175.297 175.800 0.125 0.000 1.075 126 F CA -1.262 56.794 58.000 0.093 0.000 0.945 126 F CB 1.471 40.505 39.000 0.056 0.000 1.310 126 F HN 0.524 nan 8.300 nan 0.000 0.467 127 F N 4.938 124.995 119.950 0.178 0.000 2.444 127 F HA 0.446 4.973 4.527 -0.000 0.000 0.360 127 F C -2.194 173.634 175.800 0.047 0.000 1.106 127 F CA -2.977 55.038 58.000 0.025 0.000 1.170 127 F CB 0.435 39.372 39.000 -0.105 0.000 1.113 127 F HN 0.121 nan 8.300 nan 0.000 0.521 128 P HA -0.079 nan 4.420 nan 0.000 0.253 128 P C -0.848 176.083 177.300 -0.615 0.000 1.170 128 P CA 0.379 63.217 63.100 -0.437 0.000 0.806 128 P CB -0.068 31.433 31.700 -0.331 0.000 0.775 129 E N 3.459 123.472 120.200 -0.312 0.000 2.371 129 E HA 0.404 4.754 4.350 0.000 0.000 0.257 129 E C -0.048 176.442 176.600 -0.184 0.000 1.134 129 E CA -0.440 55.823 56.400 -0.228 0.000 0.919 129 E CB 0.750 30.394 29.700 -0.093 0.000 1.025 129 E HN 0.272 nan 8.360 nan 0.000 0.438 130 M N 0.365 119.865 119.600 -0.167 0.000 2.485 130 M HA 0.288 4.768 4.480 0.000 0.000 0.193 130 M C -0.831 175.380 176.300 -0.148 0.000 2.165 130 M CA -0.451 54.751 55.300 -0.164 0.000 1.310 130 M CB 0.551 33.005 32.600 -0.244 0.000 1.536 130 M HN 0.278 nan 8.290 nan 0.000 0.657 131 D N 0.691 120.946 120.400 -0.241 0.000 2.462 131 D HA 0.394 5.034 4.640 0.000 0.000 0.245 131 D C -0.283 175.933 176.300 -0.140 0.000 1.122 131 D CA -0.097 53.808 54.000 -0.158 0.000 0.864 131 D CB 1.852 42.587 40.800 -0.107 0.000 1.098 131 D HN 0.222 nan 8.370 nan 0.000 0.541 132 M N 0.256 119.820 119.600 -0.059 0.000 2.541 132 M HA -0.025 4.455 4.480 0.000 0.000 0.252 132 M C 1.928 178.248 176.300 0.034 0.000 1.125 132 M CA 0.685 55.980 55.300 -0.007 0.000 1.091 132 M CB 0.130 32.729 32.600 -0.003 0.000 1.420 132 M HN 0.262 nan 8.290 nan 0.000 0.486 133 T N -0.672 113.904 114.554 0.037 0.000 3.160 133 T HA 0.075 4.425 4.350 0.000 0.000 0.257 133 T C 0.604 175.379 174.700 0.124 0.000 1.147 133 T CA 0.708 62.847 62.100 0.066 0.000 1.064 133 T CB -0.123 68.774 68.868 0.050 0.000 0.949 133 T HN 0.329 nan 8.240 nan 0.000 0.526 134 N N -2.237 116.573 118.700 0.183 0.000 3.574 134 N HA 0.490 5.231 4.740 0.000 0.000 0.340 134 N C -1.136 174.547 175.510 0.288 0.000 1.650 134 N CA -0.633 52.600 53.050 0.307 0.000 0.762 134 N CB 0.326 39.129 38.487 0.525 0.000 2.206 134 N HN 0.042 nan 8.380 nan 0.000 0.621 135 W N 0.304 121.649 121.300 0.075 0.000 4.082 135 W HA 0.528 5.187 4.660 -0.001 0.000 0.205 135 W C -0.593 176.010 176.519 0.141 0.000 1.080 135 W CA 0.625 58.026 57.345 0.093 0.000 2.482 135 W CB 0.050 29.569 29.460 0.098 0.000 1.155 135 W HN 0.399 nan 8.180 nan 0.000 0.738 136 K N 0.817 121.542 120.400 0.543 0.000 2.362 136 K HA 0.010 4.330 4.320 0.000 0.000 0.355 136 K C -0.820 175.972 176.600 0.319 0.000 1.434 136 K CA 0.009 56.496 56.287 0.333 0.000 1.207 136 K CB -0.047 32.562 32.500 0.183 0.000 1.428 136 K HN -0.222 nan 8.250 nan 0.000 0.457 137 E N 1.747 122.043 120.200 0.160 0.000 2.508 137 E HA -0.018 4.332 4.350 0.000 0.000 0.266 137 E C -0.141 176.408 176.600 -0.086 0.000 1.010 137 E CA 0.572 56.841 56.400 -0.219 0.000 0.955 137 E CB 1.309 30.909 29.700 -0.166 0.000 0.946 137 E HN 0.367 nan 8.360 nan 0.000 0.454 138 V N 4.528 124.374 119.914 -0.113 0.000 3.415 138 V HA 0.203 4.323 4.120 0.000 0.000 0.315 138 V C -1.218 174.947 176.094 0.118 0.000 1.516 138 V CA -0.228 62.077 62.300 0.008 0.000 1.122 138 V CB 0.172 32.012 31.823 0.028 0.000 0.988 138 V HN 0.583 nan 8.190 nan 0.000 0.474 139 F N -0.714 119.117 119.950 -0.197 0.000 2.690 139 F HA 0.488 5.016 4.527 0.001 0.000 0.314 139 F C -1.770 173.863 175.800 -0.279 0.000 1.057 139 F CA -0.692 57.203 58.000 -0.174 0.000 0.998 139 F CB 0.772 39.708 39.000 -0.108 0.000 1.249 139 F HN -0.235 nan 8.300 nan 0.000 0.486 140 V N 4.348 123.700 119.914 -0.937 0.000 3.078 140 V HA 0.851 4.971 4.120 0.000 0.000 0.311 140 V C -0.840 174.726 176.094 -0.880 0.000 1.138 140 V CA -0.770 61.004 62.300 -0.877 0.000 1.007 140 V CB 2.089 33.473 31.823 -0.731 0.000 1.045 140 V HN 0.851 nan 8.190 nan 0.000 0.432 141 E N 1.003 120.915 120.200 -0.480 0.000 2.422 141 E HA 0.403 4.753 4.350 0.000 0.000 0.280 141 E C -1.839 174.837 176.600 0.127 0.000 1.091 141 E CA -0.751 55.527 56.400 -0.203 0.000 0.849 141 E CB 2.728 32.366 29.700 -0.103 0.000 1.353 141 E HN 0.712 nan 8.360 nan 0.000 0.449 142 K N 0.279 120.779 120.400 0.167 0.000 2.238 142 K HA 0.745 5.065 4.320 0.000 0.000 0.239 142 K C -0.522 176.042 176.600 -0.061 0.000 0.987 142 K CA -0.321 56.035 56.287 0.114 0.000 0.857 142 K CB 1.754 34.325 32.500 0.117 0.000 1.154 142 K HN 0.519 nan 8.250 nan 0.000 0.439 143 G N 1.040 109.627 108.800 -0.354 0.000 3.042 143 G HA2 0.368 4.328 3.960 0.000 0.000 0.278 143 G HA3 0.368 4.328 3.960 0.000 0.000 0.278 143 G C -1.295 173.417 174.900 -0.314 0.000 1.371 143 G CA -0.970 43.990 45.100 -0.234 0.000 1.009 143 G HN 0.552 nan 8.290 nan 0.000 0.523 144 L N 1.200 122.387 121.223 -0.060 0.000 2.433 144 L HA 0.283 4.623 4.340 0.000 0.000 0.275 144 L C -0.072 176.730 176.870 -0.114 0.000 1.128 144 L CA 0.145 54.965 54.840 -0.034 0.000 0.875 144 L CB 0.561 42.678 42.059 0.097 0.000 1.171 144 L HN 0.375 nan 8.230 nan 0.000 0.463 145 T N 3.422 117.885 114.554 -0.152 0.000 2.771 145 T HA 0.458 4.808 4.350 0.000 0.000 0.281 145 T C -0.848 173.808 174.700 -0.075 0.000 0.982 145 T CA -0.605 61.415 62.100 -0.134 0.000 0.978 145 T CB 1.642 70.395 68.868 -0.192 0.000 0.930 145 T HN 0.532 nan 8.240 nan 0.000 0.447 146 D N 0.571 120.938 120.400 -0.055 0.000 2.837 146 D HA 0.299 4.939 4.640 0.000 0.000 0.294 146 D C 1.095 177.365 176.300 -0.051 0.000 1.158 146 D CA -0.793 53.187 54.000 -0.033 0.000 1.073 146 D CB 0.819 41.621 40.800 0.003 0.000 1.419 146 D HN 0.395 nan 8.370 nan 0.000 0.584 147 E N -0.458 119.722 120.200 -0.032 0.000 2.208 147 E HA -0.072 4.279 4.350 0.000 0.000 0.193 147 E C 0.154 176.737 176.600 -0.028 0.000 0.988 147 E CA 0.899 57.279 56.400 -0.035 0.000 0.828 147 E CB 0.241 29.930 29.700 -0.018 0.000 0.763 147 E HN -0.010 nan 8.360 nan 0.000 0.478 148 K N 0.614 121.012 120.400 -0.004 0.000 2.559 148 K HA 0.172 4.492 4.320 0.000 0.000 0.249 148 K C -0.892 175.738 176.600 0.050 0.000 0.958 148 K CA -0.289 56.011 56.287 0.022 0.000 0.901 148 K CB 0.548 33.071 32.500 0.038 0.000 1.124 148 K HN -0.163 nan 8.250 nan 0.000 0.437 149 N N 2.946 121.682 118.700 0.061 0.000 3.592 149 N HA -0.066 4.674 4.740 0.000 0.000 0.241 149 N C -2.745 172.765 175.510 0.001 0.000 1.119 149 N CA 0.077 53.204 53.050 0.128 0.000 0.874 149 N CB -0.598 37.983 38.487 0.157 0.000 1.182 149 N HN 0.467 nan 8.380 nan 0.000 0.548 150 P HA 0.280 nan 4.420 nan 0.000 0.230 150 P C -1.109 175.671 177.300 -0.867 0.000 1.791 150 P CA 0.596 63.401 63.100 -0.492 0.000 1.020 150 P CB -0.976 30.393 31.700 -0.552 0.000 1.977 151 Y N -2.344 117.948 120.300 -0.013 0.000 2.465 151 Y HA 0.195 4.744 4.550 -0.001 0.000 0.323 151 Y C 0.549 176.341 175.900 -0.179 0.000 1.191 151 Y CA -1.065 57.015 58.100 -0.034 0.000 1.082 151 Y CB 0.859 39.344 38.460 0.042 0.000 1.334 151 Y HN -0.213 nan 8.280 nan 0.000 0.449 152 T N 3.584 118.112 114.554 -0.043 0.000 3.474 152 T HA 0.275 4.625 4.350 0.000 0.000 0.270 152 T C -0.674 173.816 174.700 -0.349 0.000 1.079 152 T CA -0.198 61.727 62.100 -0.291 0.000 1.110 152 T CB -1.415 67.305 68.868 -0.246 0.000 1.087 152 T HN 0.424 nan 8.240 nan 0.000 0.784 153 Y N 1.724 121.795 120.300 -0.381 0.000 2.354 153 Y HA 0.633 5.184 4.550 0.002 0.000 0.322 153 Y C -0.674 174.860 175.900 -0.610 0.000 1.253 153 Y CA -1.957 55.848 58.100 -0.492 0.000 1.272 153 Y CB 0.651 38.835 38.460 -0.460 0.000 1.255 153 Y HN 0.346 nan 8.280 nan 0.000 0.500 154 Y N 1.234 121.508 120.300 -0.043 0.000 2.338 154 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 154 Y C -1.034 174.902 175.900 0.061 0.000 0.965 154 Y CA -1.263 56.824 58.100 -0.022 0.000 1.208 154 Y CB 0.975 39.540 38.460 0.176 0.000 1.132 154 Y HN 0.599 nan 8.280 nan 0.000 0.469 155 Y N 3.869 124.301 120.300 0.219 0.000 2.569 155 Y HA 0.063 4.613 4.550 0.001 0.000 0.332 155 Y C 0.735 176.701 175.900 0.110 0.000 1.120 155 Y CA 0.330 58.461 58.100 0.051 0.000 1.416 155 Y CB 0.127 38.391 38.460 -0.326 0.000 1.210 155 Y HN 0.514 nan 8.280 nan 0.000 0.528 156 H N 1.740 120.952 119.070 0.237 0.000 2.670 156 H HA 0.723 5.279 4.556 -0.000 0.000 0.361 156 H C -0.962 174.471 175.328 0.176 0.000 1.169 156 H CA -0.998 55.133 56.048 0.137 0.000 1.198 156 H CB 2.314 32.156 29.762 0.133 0.000 1.700 156 H HN 0.315 nan 8.280 nan 0.000 0.542 157 V N 1.923 121.891 119.914 0.091 0.000 2.971 157 V HA 0.305 4.425 4.120 0.000 0.000 0.309 157 V C -1.355 174.674 176.094 -0.108 0.000 1.130 157 V CA -0.886 61.403 62.300 -0.018 0.000 0.964 157 V CB 2.024 33.747 31.823 -0.166 0.000 1.029 157 V HN 0.659 nan 8.190 nan 0.000 0.427 158 Y N 0.638 121.038 120.300 0.167 0.000 2.634 158 Y HA 0.720 5.269 4.550 -0.001 0.000 0.340 158 Y C -0.093 176.001 175.900 0.323 0.000 1.058 158 Y CA -0.952 57.334 58.100 0.310 0.000 1.081 158 Y CB 2.332 41.071 38.460 0.464 0.000 1.295 158 Y HN 0.558 nan 8.280 nan 0.000 0.487 159 E N 1.073 121.513 120.200 0.400 0.000 2.265 159 E HA 0.208 4.559 4.350 0.000 0.000 0.262 159 E C -1.524 174.926 176.600 -0.249 0.000 0.889 159 E CA -1.001 55.431 56.400 0.053 0.000 0.789 159 E CB 2.237 31.941 29.700 0.008 0.000 1.221 159 E HN 0.337 nan 8.360 nan 0.000 0.414 160 K N 2.749 122.600 120.400 -0.914 0.000 2.292 160 K HA 0.043 4.364 4.320 0.000 0.000 0.290 160 K C 0.052 176.368 176.600 -0.473 0.000 1.083 160 K CA 0.216 55.900 56.287 -1.005 0.000 0.918 160 K CB 0.497 32.010 32.500 -1.645 0.000 1.089 160 K HN 0.369 nan 8.250 nan 0.000 0.473 161 Q N 1.807 121.443 119.800 -0.273 0.000 2.317 161 Q HA 0.084 4.424 4.340 0.000 0.000 0.220 161 Q C 0.356 176.282 176.000 -0.123 0.000 0.873 161 Q CA 0.071 55.779 55.803 -0.157 0.000 0.936 161 Q CB 0.349 29.032 28.738 -0.092 0.000 1.105 161 Q HN 0.589 nan 8.270 nan 0.000 0.520 162 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 162 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 162 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 162 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481