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 1qwd_1_B DATA FIRST_RESID 10 DATA SEQUENCE HLESTSLYKK SSSTPPRGVT VVNNFDAKRY LGTWYEIARF DHRFERGLEK DATA SEQUENCE VTATYSLRDD GGLNVINKGY NPDRGMWQQS EGKAYFTGAP TRAALKVSFF DATA SEQUENCE GPFYGGYNVI ALDREYRHAL VCGPDRDYLW ILSRTPTISD EVKQEMLAVA DATA SEQUENCE TREGFDVSKF IWVQQP 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.371 175.328 0.071 0.000 0.993 10 H CA 0.000 56.089 56.048 0.069 0.000 1.023 10 H CB 0.000 29.797 29.762 0.057 0.000 1.292 11 L N 1.746 123.007 121.223 0.063 0.000 2.330 11 L HA 0.490 4.828 4.340 -0.003 0.000 0.271 11 L C 0.176 177.074 176.870 0.047 0.000 1.013 11 L CA -1.182 53.692 54.840 0.056 0.000 0.816 11 L CB 1.889 43.982 42.059 0.058 0.000 1.287 11 L HN 0.748 nan 8.230 nan 0.000 0.435 12 E N 1.068 121.289 120.200 0.034 0.000 2.404 12 E HA 0.065 4.414 4.350 -0.003 0.000 0.261 12 E C -0.148 176.477 176.600 0.042 0.000 1.074 12 E CA -0.067 56.358 56.400 0.041 0.000 0.917 12 E CB 1.107 30.825 29.700 0.030 0.000 0.965 12 E HN 0.611 nan 8.360 nan 0.000 0.433 13 S N 1.189 116.918 115.700 0.048 0.000 2.568 13 S HA 0.238 4.706 4.470 -0.003 0.000 0.282 13 S C 0.310 174.932 174.600 0.037 0.000 1.338 13 S CA -0.470 57.755 58.200 0.043 0.000 1.045 13 S CB 0.627 63.852 63.200 0.042 0.000 0.873 13 S HN 0.535 nan 8.310 nan 0.000 0.516 14 T N -1.103 113.471 114.554 0.034 0.000 2.887 14 T HA 0.828 5.176 4.350 -0.003 0.000 0.292 14 T C -0.503 174.217 174.700 0.034 0.000 1.087 14 T CA -0.617 61.501 62.100 0.030 0.000 1.009 14 T CB 1.430 70.317 68.868 0.032 0.000 1.203 14 T HN 1.209 nan 8.240 nan 0.000 0.518 15 S N 0.383 116.106 115.700 0.038 0.000 2.618 15 S HA 0.647 5.116 4.470 -0.003 0.000 0.277 15 S C -0.943 173.703 174.600 0.075 0.000 1.138 15 S CA -1.092 57.137 58.200 0.049 0.000 0.844 15 S CB 1.174 64.399 63.200 0.042 0.000 1.127 15 S HN 0.990 nan 8.310 nan 0.000 0.474 16 L N 2.291 123.561 121.223 0.079 0.000 2.499 16 L HA 0.393 4.732 4.340 -0.003 0.000 0.273 16 L C -0.886 176.082 176.870 0.163 0.000 1.195 16 L CA 0.418 55.317 54.840 0.098 0.000 0.882 16 L CB -0.233 41.865 42.059 0.066 0.000 1.133 16 L HN 0.774 nan 8.230 nan 0.000 0.483 17 Y N 5.628 125.939 120.300 0.018 0.000 2.373 17 Y HA 0.487 5.035 4.550 -0.003 0.000 0.336 17 Y C -0.851 175.061 175.900 0.021 0.000 0.979 17 Y CA -0.984 57.126 58.100 0.016 0.000 1.080 17 Y CB 0.999 39.467 38.460 0.013 0.000 1.190 17 Y HN 0.658 nan 8.280 nan 0.000 0.446 18 K N 5.754 125.928 120.400 -0.378 0.000 2.578 18 K HA 0.443 4.761 4.320 -0.003 0.000 0.250 18 K C -1.996 174.314 176.600 -0.483 0.000 0.955 18 K CA -0.854 55.208 56.287 -0.375 0.000 0.825 18 K CB 1.276 33.689 32.500 -0.144 0.000 1.151 18 K HN 0.549 nan 8.250 nan 0.000 0.432 19 K N 2.783 122.881 120.400 -0.503 0.000 2.656 19 K HA 0.338 4.657 4.320 -0.003 0.000 0.253 19 K C -1.109 175.387 176.600 -0.173 0.000 1.002 19 K CA -0.126 55.975 56.287 -0.310 0.000 0.880 19 K CB 1.459 33.762 32.500 -0.328 0.000 1.232 19 K HN 0.699 nan 8.250 nan 0.000 0.456 20 S N 2.162 117.804 115.700 -0.095 0.000 2.546 20 S HA 0.430 4.898 4.470 -0.003 0.000 0.290 20 S C 1.218 175.807 174.600 -0.018 0.000 1.290 20 S CA 1.069 59.241 58.200 -0.047 0.000 1.069 20 S CB -0.540 62.644 63.200 -0.027 0.000 0.846 20 S HN 1.715 nan 8.310 nan 0.000 0.495 21 S N 0.714 116.417 115.700 0.005 0.000 2.044 21 S HA -0.143 4.326 4.470 -0.003 0.000 0.248 21 S C 1.578 176.207 174.600 0.049 0.000 1.146 21 S CA 1.776 59.998 58.200 0.037 0.000 1.370 21 S CB -1.986 nan 63.200 nan 0.000 1.698 21 S HN 1.096 nan 8.310 nan 0.000 0.578 22 S N -0.173 115.542 115.700 0.025 0.000 2.731 22 S HA 0.379 4.847 4.470 -0.003 0.000 0.244 22 S C 0.815 175.445 174.600 0.051 0.000 1.084 22 S CA 1.070 59.306 58.200 0.060 0.000 0.877 22 S CB 0.723 63.978 63.200 0.091 0.000 0.798 22 S HN 1.484 nan 8.310 nan 0.000 0.496 23 T N 1.056 115.589 114.554 -0.035 0.000 2.940 23 T HA 0.647 4.996 4.350 -0.003 0.000 0.288 23 T C -3.238 171.458 174.700 -0.007 0.000 1.033 23 T CA -2.472 59.614 62.100 -0.022 0.000 1.033 23 T CB 1.383 70.161 68.868 -0.150 0.000 1.079 23 T HN -0.178 nan 8.240 nan 0.000 0.496 24 P HA 0.253 nan 4.420 nan 0.000 0.269 24 P C -2.530 174.743 177.300 -0.045 0.000 1.217 24 P CA -1.046 62.050 63.100 -0.006 0.000 0.783 24 P CB -0.857 30.820 31.700 -0.038 0.000 0.898 25 P HA -0.017 nan 4.420 nan 0.000 0.265 25 P C 0.302 177.566 177.300 -0.061 0.000 1.187 25 P CA 0.631 63.698 63.100 -0.056 0.000 0.766 25 P CB 0.068 31.735 31.700 -0.055 0.000 0.820 26 R N 0.250 120.719 120.500 -0.051 0.000 3.884 26 R HA -0.187 4.151 4.340 -0.003 0.000 0.464 26 R C 0.992 177.269 176.300 -0.038 0.000 0.963 26 R CA 0.859 56.935 56.100 -0.041 0.000 1.408 26 R CB -2.628 27.649 30.300 -0.037 0.000 2.054 26 R HN 0.941 nan 8.270 nan 0.000 0.522 27 G N -0.569 108.200 108.800 -0.051 0.000 2.829 27 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.628 27 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.628 27 G C -0.272 174.637 174.900 0.015 0.000 1.412 27 G CA -0.278 44.795 45.100 -0.046 0.000 0.864 27 G HN 1.032 nan 8.290 nan 0.000 0.544 28 V N -3.642 116.307 119.914 0.058 0.000 3.114 28 V HA 0.924 5.042 4.120 -0.003 0.000 0.308 28 V C 0.544 176.707 176.094 0.115 0.000 1.168 28 V CA -0.049 62.318 62.300 0.111 0.000 1.015 28 V CB 1.644 33.571 31.823 0.173 0.000 1.050 28 V HN 2.197 nan 8.190 nan 0.000 0.433 29 T N 0.405 115.021 114.554 0.103 0.000 2.769 29 T HA 0.599 4.947 4.350 -0.003 0.000 0.293 29 T C -0.154 174.589 174.700 0.072 0.000 0.931 29 T CA -0.315 61.836 62.100 0.084 0.000 1.139 29 T CB 0.465 69.374 68.868 0.068 0.000 0.881 29 T HN 0.898 nan 8.240 nan 0.000 0.532 30 V N 4.479 124.434 119.914 0.068 0.000 2.513 30 V HA 0.297 4.415 4.120 -0.003 0.000 0.299 30 V C 0.596 176.676 176.094 -0.022 0.000 1.035 30 V CA -1.128 61.181 62.300 0.016 0.000 0.889 30 V CB 1.948 33.789 31.823 0.030 0.000 0.988 30 V HN 0.881 nan 8.190 nan 0.000 0.440 31 V N 4.579 124.455 119.914 -0.063 0.000 2.644 31 V HA -0.054 4.064 4.120 -0.003 0.000 0.305 31 V C 1.244 177.322 176.094 -0.026 0.000 1.053 31 V CA 1.181 63.458 62.300 -0.037 0.000 1.186 31 V CB 0.195 31.985 31.823 -0.054 0.000 0.895 31 V HN 1.135 nan 8.190 nan 0.000 0.490 32 N N 2.963 121.675 118.700 0.020 0.000 2.170 32 N HA 0.104 4.842 4.740 -0.003 0.000 0.222 32 N C 0.520 176.059 175.510 0.048 0.000 1.218 32 N CA -0.199 52.861 53.050 0.017 0.000 0.889 32 N CB 0.293 38.784 38.487 0.007 0.000 1.083 32 N HN 0.692 nan 8.380 nan 0.000 0.520 33 N N 0.531 119.289 118.700 0.098 0.000 2.610 33 N HA 0.082 4.820 4.740 -0.003 0.000 0.307 33 N C -1.214 174.421 175.510 0.207 0.000 1.813 33 N CA -0.489 52.629 53.050 0.114 0.000 0.901 33 N CB 0.282 38.822 38.487 0.089 0.000 1.354 33 N HN 0.011 nan 8.380 nan 0.000 0.491 34 F N 1.768 121.742 119.950 0.041 0.000 2.529 34 F HA 0.139 4.664 4.527 -0.003 0.000 0.365 34 F C 0.266 176.130 175.800 0.106 0.000 1.102 34 F CA -0.012 58.051 58.000 0.106 0.000 1.271 34 F CB 0.721 39.749 39.000 0.047 0.000 1.120 34 F HN 0.131 nan 8.300 nan 0.000 0.579 35 D N 4.664 124.925 120.400 -0.233 0.000 2.454 35 D HA 0.389 5.028 4.640 -0.003 0.000 0.247 35 D C 0.515 176.447 176.300 -0.612 0.000 1.129 35 D CA -0.116 53.687 54.000 -0.329 0.000 0.877 35 D CB 1.361 42.040 40.800 -0.201 0.000 1.082 35 D HN 0.612 nan 8.370 nan 0.000 0.537 36 A N 4.499 126.984 122.820 -0.558 0.000 1.972 36 A HA -0.195 4.124 4.320 -0.003 0.000 0.219 36 A C 1.938 179.416 177.584 -0.177 0.000 1.169 36 A CA 1.661 53.438 52.037 -0.433 0.000 0.635 36 A CB -0.435 18.597 19.000 0.053 0.000 0.810 36 A HN 0.661 nan 8.150 nan 0.000 0.446 37 K N -0.298 120.001 120.400 -0.168 0.000 2.209 37 K HA -0.128 4.190 4.320 -0.003 0.000 0.204 37 K C 1.693 178.204 176.600 -0.150 0.000 1.048 37 K CA 1.499 57.718 56.287 -0.112 0.000 0.940 37 K CB -0.246 32.189 32.500 -0.108 0.000 0.729 37 K HN 0.415 nan 8.250 nan 0.000 0.451 38 R N -0.912 119.393 120.500 -0.327 0.000 2.275 38 R HA -0.024 4.314 4.340 -0.003 0.000 0.199 38 R C 1.255 177.494 176.300 -0.101 0.000 0.989 38 R CA 0.556 56.379 56.100 -0.461 0.000 1.016 38 R CB -0.112 29.491 30.300 -1.162 0.000 0.918 38 R HN 0.256 nan 8.270 nan 0.000 0.473 39 Y N 1.091 121.402 120.300 0.019 0.000 2.523 39 Y HA 0.159 4.707 4.550 -0.003 0.000 0.279 39 Y C 0.528 176.735 175.900 0.510 0.000 1.139 39 Y CA -0.037 58.359 58.100 0.493 0.000 1.296 39 Y CB 0.319 39.026 38.460 0.411 0.000 1.045 39 Y HN -0.122 nan 8.280 nan 0.000 0.538 40 L N -0.136 121.272 121.223 0.309 0.000 2.473 40 L HA 0.309 4.647 4.340 -0.003 0.000 0.268 40 L C 1.124 178.077 176.870 0.137 0.000 1.215 40 L CA 0.706 55.694 54.840 0.247 0.000 0.823 40 L CB -0.270 41.857 42.059 0.113 0.000 1.099 40 L HN 0.437 nan 8.230 nan 0.000 0.483 41 G N 1.351 110.221 108.800 0.116 0.000 2.451 41 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.208 41 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.208 41 G C -0.510 174.357 174.900 -0.054 0.000 1.248 41 G CA -0.432 44.653 45.100 -0.026 0.000 0.989 41 G HN 0.587 nan 8.290 nan 0.000 0.559 42 T N 0.628 115.063 114.554 -0.198 0.000 2.829 42 T HA 0.607 4.955 4.350 -0.003 0.000 0.282 42 T C -1.008 173.510 174.700 -0.304 0.000 0.990 42 T CA 0.258 62.232 62.100 -0.211 0.000 1.028 42 T CB 1.163 69.882 68.868 -0.248 0.000 0.951 42 T HN 0.534 nan 8.240 nan 0.000 0.460 43 W N 1.517 122.705 121.300 -0.187 0.000 2.915 43 W HA 0.538 5.196 4.660 -0.003 0.000 0.337 43 W C -1.057 175.376 176.519 -0.143 0.000 1.102 43 W CA -1.040 56.262 57.345 -0.071 0.000 1.224 43 W CB 0.974 30.445 29.460 0.018 0.000 1.416 43 W HN 0.590 nan 8.180 nan 0.000 0.503 44 Y N 1.219 121.694 120.300 0.291 0.000 2.304 44 Y HA 0.166 4.714 4.550 -0.003 0.000 0.328 44 Y C 0.722 176.774 175.900 0.254 0.000 1.123 44 Y CA -0.591 57.644 58.100 0.226 0.000 1.218 44 Y CB 0.938 39.506 38.460 0.180 0.000 1.207 44 Y HN 0.327 nan 8.280 nan 0.000 0.495 45 E N 3.950 124.358 120.200 0.346 0.000 2.052 45 E HA 0.111 4.459 4.350 -0.003 0.000 0.283 45 E C 0.167 176.929 176.600 0.271 0.000 1.071 45 E CA -0.198 56.383 56.400 0.303 0.000 0.851 45 E CB 0.358 30.236 29.700 0.297 0.000 1.066 45 E HN 0.654 nan 8.360 nan 0.000 0.396 46 I N 2.906 123.610 120.570 0.223 0.000 2.480 46 I HA 0.083 4.252 4.170 -0.003 0.000 0.251 46 I C 0.901 177.042 176.117 0.042 0.000 1.124 46 I CA 0.789 62.196 61.300 0.177 0.000 1.444 46 I CB -0.751 37.355 38.000 0.177 0.000 1.098 46 I HN 0.449 nan 8.210 nan 0.000 0.428 47 A N 1.269 124.009 122.820 -0.135 0.000 2.574 47 A HA 0.748 5.066 4.320 -0.003 0.000 0.297 47 A C -0.414 177.103 177.584 -0.112 0.000 1.062 47 A CA -0.671 51.092 52.037 -0.457 0.000 0.686 47 A CB 1.739 19.850 19.000 -1.481 0.000 1.285 47 A HN 0.293 nan 8.150 nan 0.000 0.403 48 R N 0.432 120.921 120.500 -0.019 0.000 2.740 48 R HA 0.785 5.124 4.340 -0.003 0.000 0.273 48 R C -1.569 174.671 176.300 -0.100 0.000 0.998 48 R CA -0.766 55.291 56.100 -0.071 0.000 0.900 48 R CB 0.818 31.078 30.300 -0.067 0.000 1.223 48 R HN 0.328 nan 8.270 nan 0.000 0.466 49 F N 0.799 120.293 119.950 -0.761 0.000 2.418 49 F HA 0.135 4.660 4.527 -0.002 0.000 0.341 49 F C 0.850 175.944 175.800 -1.177 0.000 1.120 49 F CA -0.905 56.592 58.000 -0.838 0.000 1.232 49 F CB 0.626 39.228 39.000 -0.664 0.000 1.175 49 F HN 0.624 nan 8.300 nan 0.000 0.569 50 D N 2.506 122.633 120.400 -0.455 0.000 2.398 50 D HA -0.003 4.636 4.640 -0.003 0.000 0.250 50 D C -0.194 175.965 176.300 -0.235 0.000 1.287 50 D CA 0.118 53.927 54.000 -0.317 0.000 0.992 50 D CB -0.478 40.203 40.800 -0.198 0.000 1.071 50 D HN 0.222 nan 8.370 nan 0.000 0.514 51 H N 2.348 121.417 119.070 -0.002 0.000 2.502 51 H HA 0.135 4.690 4.556 -0.002 0.000 0.327 51 H C 1.329 176.711 175.328 0.089 0.000 1.099 51 H CA -0.407 55.694 56.048 0.088 0.000 1.323 51 H CB 1.491 31.420 29.762 0.278 0.000 1.450 51 H HN 0.357 nan 8.280 nan 0.000 0.502 52 R N 2.429 123.022 120.500 0.156 0.000 2.092 52 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 52 R C 0.708 176.942 176.300 -0.110 0.000 1.119 52 R CA 1.162 57.227 56.100 -0.059 0.000 0.970 52 R CB -0.167 30.009 30.300 -0.206 0.000 0.864 52 R HN 0.396 nan 8.270 nan 0.000 0.440 53 F N 0.990 121.013 119.950 0.122 0.000 2.771 53 F HA 0.029 4.555 4.527 -0.003 0.000 0.299 53 F C 1.410 177.259 175.800 0.082 0.000 1.177 53 F CA 0.840 58.880 58.000 0.067 0.000 1.450 53 F CB 0.232 39.252 39.000 0.033 0.000 1.114 53 F HN 0.119 nan 8.300 nan 0.000 0.587 54 E N -0.628 119.735 120.200 0.271 0.000 2.601 54 E HA 0.092 4.441 4.350 -0.003 0.000 0.219 54 E C 0.532 177.202 176.600 0.116 0.000 0.964 54 E CA -0.331 56.198 56.400 0.215 0.000 1.050 54 E CB 0.420 30.316 29.700 0.327 0.000 1.068 54 E HN 0.145 nan 8.360 nan 0.000 0.496 55 R N 0.452 120.990 120.500 0.063 0.000 2.538 55 R HA 0.061 4.400 4.340 -0.003 0.000 0.282 55 R C 1.037 177.335 176.300 -0.004 0.000 1.009 55 R CA 1.500 57.606 56.100 0.010 0.000 1.063 55 R CB 0.073 30.355 30.300 -0.029 0.000 0.945 55 R HN 0.286 nan 8.270 nan 0.000 0.414 56 G N 3.353 112.150 108.800 -0.006 0.000 2.234 56 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.260 56 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.260 56 G C 0.198 175.089 174.900 -0.016 0.000 0.987 56 G CA 0.127 45.216 45.100 -0.019 0.000 0.625 56 G HN 0.499 nan 8.290 nan 0.000 0.532 57 L N 1.106 122.335 121.223 0.009 0.000 2.453 57 L HA 0.420 4.758 4.340 -0.003 0.000 0.272 57 L C 0.696 177.600 176.870 0.056 0.000 1.182 57 L CA 0.293 55.143 54.840 0.016 0.000 0.858 57 L CB 0.536 42.633 42.059 0.064 0.000 1.120 57 L HN 0.336 nan 8.230 nan 0.000 0.474 58 E N 2.623 122.857 120.200 0.056 0.000 2.263 58 E HA 0.322 4.670 4.350 -0.003 0.000 0.264 58 E C -0.574 176.111 176.600 0.143 0.000 0.923 58 E CA -0.963 55.498 56.400 0.102 0.000 0.802 58 E CB 1.597 31.359 29.700 0.104 0.000 1.228 58 E HN 0.335 nan 8.360 nan 0.000 0.417 59 K N -0.326 120.194 120.400 0.200 0.000 3.071 59 K HA -0.152 4.166 4.320 -0.003 0.000 0.265 59 K C -0.649 176.170 176.600 0.365 0.000 1.060 59 K CA 0.022 56.494 56.287 0.308 0.000 0.767 59 K CB -1.562 31.152 32.500 0.357 0.000 1.241 59 K HN 0.233 nan 8.250 nan 0.000 0.486 60 V N 1.521 121.607 119.914 0.286 0.000 2.614 60 V HA 0.161 4.279 4.120 -0.003 0.000 0.291 60 V C 0.989 177.209 176.094 0.209 0.000 1.049 60 V CA 0.499 62.949 62.300 0.250 0.000 1.038 60 V CB 1.358 33.314 31.823 0.222 0.000 0.980 60 V HN 0.419 nan 8.190 nan 0.000 0.481 61 T N 1.940 116.569 114.554 0.125 0.000 2.906 61 T HA 0.861 5.209 4.350 -0.003 0.000 0.295 61 T C -0.595 174.090 174.700 -0.025 0.000 1.075 61 T CA -0.600 61.496 62.100 -0.006 0.000 1.005 61 T CB 2.119 70.890 68.868 -0.161 0.000 1.136 61 T HN 0.997 nan 8.240 nan 0.000 0.498 62 A N 1.399 124.176 122.820 -0.073 0.000 2.343 62 A HA 0.769 5.088 4.320 -0.003 0.000 0.316 62 A C -0.212 177.138 177.584 -0.391 0.000 1.104 62 A CA -0.815 51.081 52.037 -0.234 0.000 0.768 62 A CB 1.299 20.174 19.000 -0.207 0.000 1.213 62 A HN 0.886 nan 8.150 nan 0.000 0.456 63 T N 2.287 116.533 114.554 -0.514 0.000 2.841 63 T HA 0.593 4.942 4.350 -0.003 0.000 0.285 63 T C -1.430 172.981 174.700 -0.482 0.000 0.991 63 T CA 0.006 61.874 62.100 -0.388 0.000 0.966 63 T CB 0.483 69.237 68.868 -0.190 0.000 0.962 63 T HN 0.406 nan 8.240 nan 0.000 0.438 64 Y N 1.501 121.849 120.300 0.080 0.000 2.393 64 Y HA 0.649 5.198 4.550 -0.003 0.000 0.341 64 Y C 0.633 176.554 175.900 0.035 0.000 0.988 64 Y CA -0.980 57.153 58.100 0.055 0.000 1.078 64 Y CB 1.914 40.459 38.460 0.142 0.000 1.203 64 Y HN 0.725 nan 8.280 nan 0.000 0.453 65 S N 2.219 118.004 115.700 0.141 0.000 2.595 65 S HA 0.701 5.170 4.470 -0.003 0.000 0.281 65 S C -1.354 173.270 174.600 0.041 0.000 1.117 65 S CA -1.035 57.208 58.200 0.071 0.000 0.873 65 S CB 1.442 64.656 63.200 0.023 0.000 1.108 65 S HN 0.627 nan 8.310 nan 0.000 0.477 66 L N 1.729 122.970 121.223 0.029 0.000 2.349 66 L HA 0.489 4.828 4.340 -0.003 0.000 0.275 66 L C 0.484 177.354 176.870 -0.000 0.000 1.115 66 L CA -0.534 54.316 54.840 0.016 0.000 0.820 66 L CB 0.915 42.987 42.059 0.023 0.000 1.135 66 L HN 0.708 nan 8.230 nan 0.000 0.445 67 R N 1.500 121.994 120.500 -0.010 0.000 2.643 67 R HA 0.177 4.515 4.340 -0.003 0.000 0.272 67 R C 0.073 176.386 176.300 0.021 0.000 0.995 67 R CA -0.847 55.250 56.100 -0.004 0.000 1.032 67 R CB 1.019 31.306 30.300 -0.023 0.000 1.126 67 R HN 0.529 nan 8.270 nan 0.000 0.505 68 D N 0.775 121.190 120.400 0.025 0.000 2.144 68 D HA -0.163 4.475 4.640 -0.003 0.000 0.199 68 D C 0.961 177.291 176.300 0.048 0.000 0.984 68 D CA 1.410 55.428 54.000 0.030 0.000 0.834 68 D CB -0.055 40.759 40.800 0.022 0.000 0.955 68 D HN 0.597 nan 8.370 nan 0.000 0.465 69 D N -0.869 119.575 120.400 0.072 0.000 2.371 69 D HA 0.056 4.694 4.640 -0.003 0.000 0.234 69 D C 1.490 177.881 176.300 0.152 0.000 1.049 69 D CA 0.815 54.879 54.000 0.108 0.000 0.907 69 D CB -0.370 40.514 40.800 0.141 0.000 0.891 69 D HN 0.250 nan 8.370 nan 0.000 0.531 70 G N -1.316 107.557 108.800 0.123 0.000 2.176 70 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.253 70 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.253 70 G C 0.640 175.647 174.900 0.178 0.000 0.979 70 G CA 0.159 45.350 45.100 0.151 0.000 0.641 70 G HN 0.830 nan 8.290 nan 0.000 0.530 71 G N -0.877 107.974 108.800 0.084 0.000 2.525 71 G HA2 0.696 4.655 3.960 -0.003 0.000 0.287 71 G HA3 0.696 4.655 3.960 -0.003 0.000 0.287 71 G C -0.157 174.585 174.900 -0.263 0.000 1.350 71 G CA -0.821 44.105 45.100 -0.290 0.000 1.039 71 G HN 0.705 nan 8.290 nan 0.000 0.513 72 L N -0.248 120.733 121.223 -0.403 0.000 2.362 72 L HA 0.330 4.668 4.340 -0.003 0.000 0.271 72 L C -0.428 176.301 176.870 -0.234 0.000 1.002 72 L CA -0.774 53.928 54.840 -0.229 0.000 0.818 72 L CB 2.154 44.088 42.059 -0.208 0.000 1.298 72 L HN 0.486 nan 8.230 nan 0.000 0.420 73 N N 0.828 119.458 118.700 -0.116 0.000 2.514 73 N HA 0.392 5.130 4.740 -0.003 0.000 0.277 73 N C -1.065 174.421 175.510 -0.040 0.000 1.126 73 N CA -0.386 52.602 53.050 -0.103 0.000 0.978 73 N CB 1.731 40.181 38.487 -0.062 0.000 1.106 73 N HN 0.182 nan 8.380 nan 0.000 0.461 74 V N 3.543 123.407 119.914 -0.084 0.000 2.409 74 V HA 0.403 4.521 4.120 -0.003 0.000 0.291 74 V C -0.195 175.882 176.094 -0.029 0.000 1.020 74 V CA -0.615 61.660 62.300 -0.042 0.000 0.848 74 V CB 1.083 32.874 31.823 -0.053 0.000 0.990 74 V HN 0.571 nan 8.190 nan 0.000 0.430 75 I N 4.483 125.006 120.570 -0.078 0.000 2.382 75 I HA 0.423 4.591 4.170 -0.003 0.000 0.286 75 I C -0.225 175.873 176.117 -0.032 0.000 1.002 75 I CA -0.335 60.958 61.300 -0.012 0.000 1.135 75 I CB 1.422 39.399 38.000 -0.037 0.000 1.288 75 I HN 0.620 nan 8.210 nan 0.000 0.448 76 N N 6.733 125.466 118.700 0.054 0.000 2.422 76 N HA 0.368 5.106 4.740 -0.003 0.000 0.266 76 N C -0.764 174.777 175.510 0.051 0.000 1.007 76 N CA -0.676 52.388 53.050 0.023 0.000 0.941 76 N CB 1.723 40.212 38.487 0.004 0.000 1.115 76 N HN 0.487 nan 8.380 nan 0.000 0.492 77 K N 1.621 122.067 120.400 0.077 0.000 2.422 77 K HA 0.712 5.030 4.320 -0.003 0.000 0.251 77 K C -1.141 175.606 176.600 0.245 0.000 0.933 77 K CA -0.725 55.654 56.287 0.154 0.000 0.798 77 K CB 1.829 34.404 32.500 0.125 0.000 1.238 77 K HN 0.640 nan 8.250 nan 0.000 0.428 78 G N 1.639 110.636 108.800 0.328 0.000 2.646 78 G HA2 0.237 4.195 3.960 -0.003 0.000 0.291 78 G HA3 0.237 4.195 3.960 -0.003 0.000 0.291 78 G C -2.433 172.575 174.900 0.179 0.000 1.445 78 G CA -0.707 44.573 45.100 0.300 0.000 0.814 78 G HN 0.535 nan 8.290 nan 0.000 0.495 79 Y N 1.644 121.733 120.300 -0.352 0.000 2.341 79 Y HA 0.542 5.090 4.550 -0.003 0.000 0.340 79 Y C 0.027 175.711 175.900 -0.360 0.000 0.997 79 Y CA -0.863 56.754 58.100 -0.804 0.000 1.149 79 Y CB 1.334 38.995 38.460 -1.332 0.000 1.171 79 Y HN 0.438 nan 8.280 nan 0.000 0.494 80 N N 8.693 126.850 118.700 -0.905 0.000 2.527 80 N HA 0.261 4.999 4.740 -0.003 0.000 0.236 80 N C -2.281 172.718 175.510 -0.853 0.000 0.999 80 N CA -2.523 50.144 53.050 -0.637 0.000 0.935 80 N CB 1.557 39.827 38.487 -0.362 0.000 1.132 80 N HN 0.415 nan 8.380 nan 0.000 0.511 81 P HA -0.043 nan 4.420 nan 0.000 0.218 81 P C 0.475 177.651 177.300 -0.207 0.000 1.149 81 P CA 0.943 63.850 63.100 -0.321 0.000 0.817 81 P CB 0.513 32.166 31.700 -0.078 0.000 0.785 82 D N -0.805 119.487 120.400 -0.181 0.000 2.178 82 D HA -0.114 4.524 4.640 -0.003 0.000 0.201 82 D C 1.954 178.180 176.300 -0.122 0.000 0.980 82 D CA 0.980 54.908 54.000 -0.120 0.000 0.842 82 D CB -0.279 40.462 40.800 -0.099 0.000 0.948 82 D HN 0.194 nan 8.370 nan 0.000 0.472 83 R N -0.612 119.781 120.500 -0.178 0.000 2.223 83 R HA 0.164 4.503 4.340 -0.003 0.000 0.198 83 R C 1.193 177.409 176.300 -0.140 0.000 0.984 83 R CA 0.658 56.672 56.100 -0.142 0.000 1.018 83 R CB 0.295 30.512 30.300 -0.139 0.000 0.945 83 R HN 0.123 nan 8.270 nan 0.000 0.479 84 G N 2.156 110.818 108.800 -0.230 0.000 2.273 84 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.280 84 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.280 84 G C -0.058 174.799 174.900 -0.072 0.000 1.047 84 G CA 0.635 45.664 45.100 -0.118 0.000 0.869 84 G HN 0.218 nan 8.290 nan 0.000 0.502 85 M N -1.796 117.611 119.600 -0.322 0.000 2.484 85 M HA 0.520 4.998 4.480 -0.003 0.000 0.289 85 M C -0.508 175.672 176.300 -0.200 0.000 1.206 85 M CA -0.951 54.308 55.300 -0.069 0.000 0.892 85 M CB 1.733 34.328 32.600 -0.007 0.000 1.712 85 M HN 0.168 nan 8.290 nan 0.000 0.462 86 W N 1.972 123.375 121.300 0.171 0.000 2.158 86 W HA 0.334 4.993 4.660 -0.003 0.000 0.339 86 W C -0.029 176.520 176.519 0.051 0.000 1.294 86 W CA 0.281 57.716 57.345 0.150 0.000 1.231 86 W CB 0.287 29.850 29.460 0.171 0.000 1.143 86 W HN 0.435 nan 8.180 nan 0.000 0.571 87 Q N 1.722 121.685 119.800 0.271 0.000 2.359 87 Q HA 0.362 4.700 4.340 -0.003 0.000 0.274 87 Q C -0.834 175.265 176.000 0.165 0.000 1.074 87 Q CA -1.023 54.871 55.803 0.151 0.000 0.810 87 Q CB 2.648 31.425 28.738 0.066 0.000 1.342 87 Q HN 0.568 nan 8.270 nan 0.000 0.427 88 Q N -0.168 119.701 119.800 0.116 0.000 2.418 88 Q HA 0.755 5.093 4.340 -0.003 0.000 0.282 88 Q C -1.477 174.567 176.000 0.074 0.000 1.044 88 Q CA -0.899 54.961 55.803 0.095 0.000 0.813 88 Q CB 2.180 30.971 28.738 0.089 0.000 1.428 88 Q HN 0.393 nan 8.270 nan 0.000 0.402 89 S N 0.998 116.739 115.700 0.068 0.000 2.500 89 S HA 0.413 4.881 4.470 -0.003 0.000 0.301 89 S C -1.183 173.555 174.600 0.230 0.000 1.092 89 S CA -0.819 57.441 58.200 0.101 0.000 1.030 89 S CB 1.407 64.563 63.200 -0.072 0.000 1.031 89 S HN 0.548 nan 8.310 nan 0.000 0.483 90 E N 1.159 121.515 120.200 0.260 0.000 2.158 90 E HA 0.626 4.974 4.350 -0.003 0.000 0.271 90 E C -0.003 176.684 176.600 0.145 0.000 0.911 90 E CA -0.774 55.735 56.400 0.182 0.000 0.767 90 E CB 1.970 31.718 29.700 0.079 0.000 1.120 90 E HN 0.665 nan 8.360 nan 0.000 0.405 91 G N 2.124 110.832 108.800 -0.153 0.000 2.818 91 G HA2 0.589 4.547 3.960 -0.003 0.000 0.286 91 G HA3 0.589 4.547 3.960 -0.003 0.000 0.286 91 G C -1.057 173.573 174.900 -0.451 0.000 1.364 91 G CA -0.687 44.016 45.100 -0.661 0.000 0.938 91 G HN 0.262 nan 8.290 nan 0.000 0.490 92 K N -0.690 119.430 120.400 -0.466 0.000 2.371 92 K HA 0.719 5.038 4.320 -0.003 0.000 0.251 92 K C -0.899 175.429 176.600 -0.454 0.000 0.934 92 K CA -0.659 55.395 56.287 -0.389 0.000 0.798 92 K CB 2.649 35.006 32.500 -0.238 0.000 1.204 92 K HN 0.670 nan 8.250 nan 0.000 0.427 93 A N 2.366 124.830 122.820 -0.594 0.000 2.371 93 A HA 0.724 5.042 4.320 -0.003 0.000 0.311 93 A C -1.774 175.338 177.584 -0.787 0.000 1.068 93 A CA -0.580 51.128 52.037 -0.549 0.000 0.744 93 A CB 0.668 19.345 19.000 -0.538 0.000 1.239 93 A HN 0.633 nan 8.150 nan 0.000 0.435 94 Y N 0.084 120.241 120.300 -0.238 0.000 2.512 94 Y HA 0.588 5.136 4.550 -0.003 0.000 0.348 94 Y C -0.409 175.351 175.900 -0.233 0.000 0.990 94 Y CA -0.825 57.152 58.100 -0.206 0.000 1.033 94 Y CB 1.624 40.028 38.460 -0.092 0.000 1.259 94 Y HN 0.628 nan 8.280 nan 0.000 0.461 95 F N 0.852 120.851 119.950 0.082 0.000 2.529 95 F HA 0.087 4.612 4.527 -0.003 0.000 0.365 95 F C 1.692 177.492 175.800 0.001 0.000 1.102 95 F CA 0.194 58.195 58.000 0.001 0.000 1.271 95 F CB 0.925 39.922 39.000 -0.006 0.000 1.120 95 F HN 0.619 nan 8.300 nan 0.000 0.579 96 T N -0.989 113.650 114.554 0.141 0.000 3.055 96 T HA 0.341 4.689 4.350 -0.003 0.000 0.265 96 T C 0.949 175.676 174.700 0.046 0.000 1.111 96 T CA 0.604 62.751 62.100 0.078 0.000 1.118 96 T CB -0.234 68.691 68.868 0.095 0.000 0.909 96 T HN 0.702 nan 8.240 nan 0.000 0.501 97 G N 0.721 109.538 108.800 0.029 0.000 3.100 97 G HA2 0.622 4.580 3.960 -0.003 0.000 0.174 97 G HA3 0.622 4.580 3.960 -0.003 0.000 0.174 97 G C -0.771 174.096 174.900 -0.055 0.000 1.136 97 G CA -0.423 44.658 45.100 -0.031 0.000 0.881 97 G HN 0.497 nan 8.290 nan 0.000 0.616 98 A N 1.011 123.761 122.820 -0.117 0.000 2.445 98 A HA 0.555 4.873 4.320 -0.003 0.000 0.242 98 A C -0.846 176.512 177.584 -0.377 0.000 1.075 98 A CA -0.440 51.488 52.037 -0.181 0.000 0.777 98 A CB 0.352 19.266 19.000 -0.143 0.000 1.013 98 A HN 0.353 nan 8.150 nan 0.000 0.493 99 P HA -0.081 nan 4.420 nan 0.000 0.234 99 P C 0.966 177.912 177.300 -0.590 0.000 1.167 99 P CA 1.535 63.919 63.100 -1.194 0.000 0.763 99 P CB -0.181 31.025 31.700 -0.822 0.000 0.835 100 T N -3.747 110.652 114.554 -0.259 0.000 3.100 100 T HA 0.067 4.416 4.350 -0.003 0.000 0.253 100 T C 1.025 175.731 174.700 0.010 0.000 1.118 100 T CA -0.153 61.922 62.100 -0.042 0.000 1.058 100 T CB -0.105 68.740 68.868 -0.039 0.000 0.953 100 T HN 0.047 nan 8.240 nan 0.000 0.515 101 R N 1.327 121.771 120.500 -0.093 0.000 2.229 101 R HA 0.617 4.956 4.340 -0.003 0.000 0.332 101 R C -0.252 175.979 176.300 -0.114 0.000 0.989 101 R CA -0.500 55.531 56.100 -0.115 0.000 0.842 101 R CB 0.578 30.764 30.300 -0.190 0.000 1.119 101 R HN 0.187 nan 8.270 nan 0.000 0.456 102 A N 3.910 126.554 122.820 -0.293 0.000 3.074 102 A HA 0.399 4.718 4.320 -0.003 0.000 0.251 102 A C -0.267 177.114 177.584 -0.339 0.000 1.695 102 A CA -0.045 51.618 52.037 -0.624 0.000 1.343 102 A CB -0.165 18.084 19.000 -1.252 0.000 1.078 102 A HN 0.681 nan 8.150 nan 0.000 0.644 103 A N 1.095 123.816 122.820 -0.166 0.000 2.332 103 A HA 0.727 5.045 4.320 -0.003 0.000 0.300 103 A C -0.751 176.812 177.584 -0.035 0.000 1.153 103 A CA -0.330 51.653 52.037 -0.090 0.000 0.764 103 A CB 0.601 19.472 19.000 -0.215 0.000 1.174 103 A HN 0.452 nan 8.150 nan 0.000 0.467 104 L N 1.526 122.721 121.223 -0.047 0.000 2.309 104 L HA 0.675 5.013 4.340 -0.003 0.000 0.261 104 L C 0.061 176.928 176.870 -0.005 0.000 1.021 104 L CA -0.569 54.189 54.840 -0.137 0.000 0.823 104 L CB 2.270 44.078 42.059 -0.419 0.000 1.366 104 L HN 0.765 nan 8.230 nan 0.000 0.423 105 K N -0.051 120.346 120.400 -0.005 0.000 2.324 105 K HA 0.855 5.174 4.320 -0.003 0.000 0.253 105 K C -1.558 175.081 176.600 0.065 0.000 0.932 105 K CA -0.790 55.544 56.287 0.078 0.000 0.799 105 K CB 2.235 34.794 32.500 0.100 0.000 1.154 105 K HN 0.232 nan 8.250 nan 0.000 0.425 106 V N 1.348 121.311 119.914 0.082 0.000 2.540 106 V HA 0.466 4.585 4.120 -0.003 0.000 0.302 106 V C -0.819 175.261 176.094 -0.025 0.000 1.035 106 V CA -0.747 61.519 62.300 -0.055 0.000 0.873 106 V CB 1.682 33.445 31.823 -0.100 0.000 0.992 106 V HN 0.921 nan 8.190 nan 0.000 0.428 107 S N 2.497 118.086 115.700 -0.184 0.000 2.521 107 S HA 0.744 5.212 4.470 -0.003 0.000 0.295 107 S C -0.297 174.050 174.600 -0.423 0.000 1.098 107 S CA -0.344 57.710 58.200 -0.243 0.000 0.999 107 S CB 1.137 64.132 63.200 -0.341 0.000 1.034 107 S HN 0.479 nan 8.310 nan 0.000 0.483 108 F N 2.404 122.316 119.950 -0.063 0.000 2.667 108 F HA 0.464 4.989 4.527 -0.003 0.000 0.288 108 F C 0.105 175.945 175.800 0.067 0.000 1.086 108 F CA -0.389 57.602 58.000 -0.015 0.000 1.297 108 F CB 0.546 39.525 39.000 -0.034 0.000 1.059 108 F HN 0.584 nan 8.300 nan 0.000 0.624 109 F N 1.023 121.042 119.950 0.116 0.000 2.553 109 F HA 0.601 5.127 4.527 -0.003 0.000 0.335 109 F C 0.260 176.133 175.800 0.122 0.000 1.148 109 F CA -0.476 57.578 58.000 0.089 0.000 0.963 109 F CB 0.619 39.657 39.000 0.062 0.000 1.217 109 F HN 0.208 nan 8.300 nan 0.000 0.441 110 G N 6.157 114.591 108.800 -0.610 0.000 2.698 110 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.233 110 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.233 110 G C -2.668 171.963 174.900 -0.449 0.000 1.352 110 G CA -0.448 44.276 45.100 -0.627 0.000 0.879 110 G HN 0.598 nan 8.290 nan 0.000 0.567 111 P HA 0.404 nan 4.420 nan 0.000 0.226 111 P C -0.797 175.861 177.300 -1.071 0.000 1.758 111 P CA 0.235 62.910 63.100 -0.707 0.000 0.896 111 P CB -0.700 30.679 31.700 -0.535 0.000 1.784 112 F N 0.456 120.024 119.950 -0.637 0.000 2.529 112 F HA 0.456 4.982 4.527 -0.003 0.000 0.320 112 F C 0.005 175.416 175.800 -0.647 0.000 1.118 112 F CA -0.946 56.822 58.000 -0.386 0.000 0.915 112 F CB 1.593 40.527 39.000 -0.109 0.000 1.161 112 F HN -0.107 nan 8.300 nan 0.000 0.445 113 Y N 0.496 120.904 120.300 0.180 0.000 2.425 113 Y HA 0.713 5.261 4.550 -0.003 0.000 0.344 113 Y C 0.313 176.270 175.900 0.095 0.000 0.969 113 Y CA -1.622 56.538 58.100 0.100 0.000 1.052 113 Y CB 2.261 40.752 38.460 0.051 0.000 1.215 113 Y HN 0.717 nan 8.280 nan 0.000 0.451 114 G N 0.324 109.244 108.800 0.200 0.000 2.452 114 G HA2 0.525 4.483 3.960 -0.003 0.000 0.324 114 G HA3 0.525 4.483 3.960 -0.003 0.000 0.324 114 G C -0.333 174.649 174.900 0.138 0.000 1.214 114 G CA -0.900 44.276 45.100 0.127 0.000 0.947 114 G HN 0.893 nan 8.290 nan 0.000 0.478 115 G N -0.643 108.229 108.800 0.120 0.000 2.442 115 G HA2 0.426 4.384 3.960 -0.003 0.000 0.249 115 G HA3 0.426 4.384 3.960 -0.003 0.000 0.249 115 G C -1.241 173.764 174.900 0.175 0.000 1.263 115 G CA -0.136 45.050 45.100 0.144 0.000 0.846 115 G HN 0.635 nan 8.290 nan 0.000 0.555 116 Y N 1.480 121.782 120.300 0.004 0.000 2.329 116 Y HA 0.446 4.994 4.550 -0.002 0.000 0.328 116 Y C -0.782 175.072 175.900 -0.075 0.000 0.992 116 Y CA -1.280 56.789 58.100 -0.051 0.000 1.151 116 Y CB 1.397 39.773 38.460 -0.140 0.000 1.150 116 Y HN 0.576 nan 8.280 nan 0.000 0.450 117 N N 4.532 123.177 118.700 -0.091 0.000 2.448 117 N HA 0.464 5.203 4.740 -0.003 0.000 0.279 117 N C -1.735 173.663 175.510 -0.187 0.000 1.025 117 N CA -0.759 52.261 53.050 -0.051 0.000 0.898 117 N CB 2.378 40.903 38.487 0.063 0.000 1.303 117 N HN 0.255 nan 8.380 nan 0.000 0.495 118 V N 3.708 123.484 119.914 -0.231 0.000 2.372 118 V HA 0.138 4.257 4.120 -0.003 0.000 0.261 118 V C 1.332 177.338 176.094 -0.146 0.000 1.055 118 V CA -0.224 61.928 62.300 -0.247 0.000 0.930 118 V CB -0.166 31.434 31.823 -0.370 0.000 1.031 118 V HN 0.740 nan 8.190 nan 0.000 0.479 119 I N 1.927 122.438 120.570 -0.099 0.000 3.941 119 I HA 0.673 4.841 4.170 -0.003 0.000 0.321 119 I C 0.780 176.884 176.117 -0.021 0.000 1.284 119 I CA 0.204 61.480 61.300 -0.041 0.000 1.226 119 I CB 0.418 38.404 38.000 -0.023 0.000 1.045 119 I HN 0.499 nan 8.210 nan 0.000 0.420 120 A N 1.712 124.517 122.820 -0.025 0.000 2.488 120 A HA 0.812 5.130 4.320 -0.003 0.000 0.298 120 A C -1.615 175.979 177.584 0.018 0.000 1.044 120 A CA -0.445 51.598 52.037 0.010 0.000 0.693 120 A CB 2.093 21.113 19.000 0.033 0.000 1.272 120 A HN 0.258 nan 8.150 nan 0.000 0.402 121 L N 2.612 123.848 121.223 0.022 0.000 2.526 121 L HA 0.504 4.843 4.340 -0.003 0.000 0.263 121 L C -0.972 175.899 176.870 0.002 0.000 0.943 121 L CA -0.351 54.497 54.840 0.013 0.000 0.859 121 L CB 1.989 44.014 42.059 -0.057 0.000 1.313 121 L HN 0.873 nan 8.230 nan 0.000 0.406 122 D N 3.393 123.818 120.400 0.043 0.000 2.344 122 D HA 0.141 4.779 4.640 -0.003 0.000 0.244 122 D C 0.363 176.651 176.300 -0.019 0.000 1.134 122 D CA -0.318 53.711 54.000 0.048 0.000 0.930 122 D CB 1.247 42.107 40.800 0.099 0.000 1.175 122 D HN 0.674 nan 8.370 nan 0.000 0.437 123 R N 0.299 120.825 120.500 0.043 0.000 2.237 123 R HA -0.060 4.278 4.340 -0.003 0.000 0.219 123 R C 1.144 177.573 176.300 0.214 0.000 1.080 123 R CA 0.855 57.014 56.100 0.098 0.000 0.995 123 R CB 0.080 30.441 30.300 0.103 0.000 0.875 123 R HN 0.606 nan 8.270 nan 0.000 0.462 124 E N -0.293 120.007 120.200 0.167 0.000 2.465 124 E HA -0.022 4.327 4.350 -0.003 0.000 0.191 124 E C -0.778 175.999 176.600 0.296 0.000 1.053 124 E CA -0.184 56.335 56.400 0.199 0.000 0.869 124 E CB 0.290 30.035 29.700 0.074 0.000 0.977 124 E HN 0.223 nan 8.360 nan 0.000 0.483 125 Y N 0.124 120.482 120.300 0.097 0.000 3.389 125 Y HA -0.292 4.256 4.550 -0.003 0.000 0.213 125 Y C 1.105 177.034 175.900 0.048 0.000 1.272 125 Y CA 0.413 58.636 58.100 0.206 0.000 1.444 125 Y CB -2.188 36.402 38.460 0.216 0.000 1.445 125 Y HN 0.143 nan 8.280 nan 0.000 0.583 126 R N -0.981 119.511 120.500 -0.013 0.000 2.254 126 R HA 0.244 4.582 4.340 -0.003 0.000 0.193 126 R C -0.176 176.015 176.300 -0.182 0.000 0.929 126 R CA 0.812 56.727 56.100 -0.310 0.000 1.038 126 R CB 0.483 30.392 30.300 -0.652 0.000 1.009 126 R HN 0.551 nan 8.270 nan 0.000 0.512 127 H N -1.201 118.120 119.070 0.418 0.000 2.996 127 H HA 0.693 5.248 4.556 -0.002 0.000 0.368 127 H C -1.356 174.162 175.328 0.316 0.000 1.185 127 H CA -1.024 55.275 56.048 0.419 0.000 1.160 127 H CB 2.139 32.038 29.762 0.229 0.000 1.820 127 H HN 0.092 nan 8.280 nan 0.000 0.547 128 A N 1.596 124.601 122.820 0.307 0.000 2.594 128 A HA 0.601 4.920 4.320 -0.003 0.000 0.295 128 A C -2.040 175.579 177.584 0.058 0.000 1.071 128 A CA -0.611 51.488 52.037 0.104 0.000 0.685 128 A CB 1.733 20.683 19.000 -0.082 0.000 1.285 128 A HN 0.457 nan 8.150 nan 0.000 0.405 129 L N 1.743 122.974 121.223 0.014 0.000 2.325 129 L HA 0.746 5.084 4.340 -0.003 0.000 0.281 129 L C -1.197 175.620 176.870 -0.088 0.000 1.004 129 L CA -0.335 54.492 54.840 -0.022 0.000 0.823 129 L CB 1.631 43.673 42.059 -0.029 0.000 1.236 129 L HN 0.482 nan 8.230 nan 0.000 0.415 130 V N 4.322 124.184 119.914 -0.086 0.000 2.588 130 V HA 0.539 4.657 4.120 -0.003 0.000 0.304 130 V C -0.161 175.909 176.094 -0.040 0.000 1.042 130 V CA -0.661 61.528 62.300 -0.184 0.000 0.877 130 V CB 1.640 33.221 31.823 -0.404 0.000 0.996 130 V HN 1.004 nan 8.190 nan 0.000 0.425 131 C N 2.499 121.747 119.300 -0.088 0.000 2.595 131 C HA 1.023 5.481 4.460 -0.003 0.000 0.338 131 C C 0.874 175.976 174.990 0.187 0.000 1.219 131 C CA 0.008 59.052 59.018 0.044 0.000 1.811 131 C CB 0.981 28.732 27.740 0.018 0.000 2.313 131 C HN 0.988 nan 8.230 nan 0.000 0.499 132 G N 0.499 109.488 108.800 0.316 0.000 2.695 132 G HA2 0.628 4.586 3.960 -0.003 0.000 0.213 132 G HA3 0.628 4.586 3.960 -0.003 0.000 0.213 132 G C -1.771 173.248 174.900 0.198 0.000 1.406 132 G CA -0.439 44.816 45.100 0.257 0.000 1.049 132 G HN 0.620 nan 8.290 nan 0.000 0.573 133 P HA 0.138 nan 4.420 nan 0.000 0.245 133 P C -0.686 176.699 177.300 0.141 0.000 1.212 133 P CA 0.837 64.003 63.100 0.111 0.000 0.774 133 P CB 0.138 31.875 31.700 0.061 0.000 0.999 134 D N -2.646 117.894 120.400 0.233 0.000 2.779 134 D HA 0.146 4.785 4.640 -0.003 0.000 0.331 134 D C 0.245 176.652 176.300 0.178 0.000 1.331 134 D CA -0.863 53.231 54.000 0.156 0.000 0.866 134 D CB 0.189 41.072 40.800 0.137 0.000 1.409 134 D HN -0.335 nan 8.370 nan 0.000 0.486 135 R N -0.554 119.933 120.500 -0.022 0.000 2.335 135 R HA 0.164 4.503 4.340 -0.003 0.000 0.223 135 R C -0.248 176.140 176.300 0.146 0.000 0.940 135 R CA 0.041 56.059 56.100 -0.137 0.000 1.086 135 R CB -0.039 29.922 30.300 -0.565 0.000 1.073 135 R HN 0.345 nan 8.270 nan 0.000 0.504 136 D N -0.508 119.942 120.400 0.084 0.000 2.339 136 D HA -0.004 4.634 4.640 -0.003 0.000 0.217 136 D C -0.568 175.565 176.300 -0.277 0.000 1.050 136 D CA 0.701 54.658 54.000 -0.071 0.000 0.856 136 D CB 0.330 40.943 40.800 -0.312 0.000 0.922 136 D HN 0.167 nan 8.370 nan 0.000 0.518 137 Y N 0.505 120.868 120.300 0.105 0.000 2.332 137 Y HA 0.470 5.018 4.550 -0.002 0.000 0.326 137 Y C -0.449 175.112 175.900 -0.564 0.000 0.978 137 Y CA -0.983 56.953 58.100 -0.274 0.000 1.205 137 Y CB 1.680 40.008 38.460 -0.220 0.000 1.131 137 Y HN -0.263 nan 8.280 nan 0.000 0.462 138 L N 3.965 124.612 121.223 -0.961 0.000 2.513 138 L HA 0.603 4.941 4.340 -0.003 0.000 0.261 138 L C -2.056 174.357 176.870 -0.761 0.000 0.945 138 L CA -0.886 53.364 54.840 -0.984 0.000 0.848 138 L CB 1.779 42.856 42.059 -1.635 0.000 1.334 138 L HN 0.584 nan 8.230 nan 0.000 0.407 139 W N 5.599 126.847 121.300 -0.087 0.000 3.032 139 W HA 0.579 5.238 4.660 -0.002 0.000 0.335 139 W C -0.976 175.527 176.519 -0.027 0.000 1.154 139 W CA -0.689 56.680 57.345 0.040 0.000 1.204 139 W CB 2.117 31.589 29.460 0.020 0.000 1.416 139 W HN 0.282 nan 8.180 nan 0.000 0.521 140 I N 3.686 124.340 120.570 0.140 0.000 2.339 140 I HA 0.335 4.503 4.170 -0.003 0.000 0.290 140 I C -0.254 175.955 176.117 0.154 0.000 0.994 140 I CA -0.628 60.700 61.300 0.047 0.000 1.191 140 I CB 1.017 38.935 38.000 -0.136 0.000 1.343 140 I HN 0.038 nan 8.210 nan 0.000 0.458 141 L N 5.231 126.564 121.223 0.183 0.000 2.342 141 L HA 0.681 5.019 4.340 -0.003 0.000 0.271 141 L C -0.117 177.056 176.870 0.505 0.000 1.008 141 L CA -0.485 54.528 54.840 0.288 0.000 0.818 141 L CB 1.994 44.097 42.059 0.074 0.000 1.296 141 L HN 0.542 nan 8.230 nan 0.000 0.427 142 S N 0.244 116.338 115.700 0.656 0.000 2.556 142 S HA 0.438 4.906 4.470 -0.003 0.000 0.271 142 S C 0.334 175.236 174.600 0.503 0.000 1.135 142 S CA -0.720 57.863 58.200 0.638 0.000 0.858 142 S CB 1.866 65.333 63.200 0.445 0.000 1.114 142 S HN 0.604 nan 8.310 nan 0.000 0.468 143 R N 1.132 121.744 120.500 0.186 0.000 2.235 143 R HA 0.068 4.406 4.340 -0.003 0.000 0.213 143 R C 0.827 177.245 176.300 0.196 0.000 1.059 143 R CA 0.837 56.919 56.100 -0.029 0.000 0.997 143 R CB -0.860 29.290 30.300 -0.250 0.000 0.884 143 R HN 0.819 nan 8.270 nan 0.000 0.462 144 T N -1.634 113.032 114.554 0.186 0.000 2.918 144 T HA 0.341 4.689 4.350 -0.003 0.000 0.286 144 T C -2.039 172.533 174.700 -0.214 0.000 1.026 144 T CA -2.049 60.059 62.100 0.012 0.000 1.031 144 T CB 2.711 71.593 68.868 0.023 0.000 1.046 144 T HN -0.170 nan 8.240 nan 0.000 0.479 145 P HA 0.066 nan 4.420 nan 0.000 0.229 145 P C 0.596 177.779 177.300 -0.195 0.000 1.160 145 P CA 0.595 63.270 63.100 -0.707 0.000 0.777 145 P CB -0.130 31.084 31.700 -0.809 0.000 0.814 146 T N -1.818 112.668 114.554 -0.113 0.000 2.916 146 T HA 0.704 5.052 4.350 -0.003 0.000 0.292 146 T C -0.005 174.696 174.700 0.002 0.000 1.055 146 T CA -1.025 61.059 62.100 -0.028 0.000 1.009 146 T CB 1.969 70.815 68.868 -0.037 0.000 1.118 146 T HN 0.011 nan 8.240 nan 0.000 0.497 147 I N -0.894 119.676 120.570 0.000 0.000 2.846 147 I HA 0.753 4.921 4.170 -0.003 0.000 0.307 147 I C 0.211 176.292 176.117 -0.060 0.000 1.053 147 I CA -1.224 60.052 61.300 -0.040 0.000 1.050 147 I CB 2.293 40.243 38.000 -0.083 0.000 1.239 147 I HN 0.845 nan 8.210 nan 0.000 0.439 148 S N 1.253 116.908 115.700 -0.074 0.000 2.593 148 S HA 0.077 4.545 4.470 -0.003 0.000 0.269 148 S C 0.659 175.214 174.600 -0.075 0.000 1.334 148 S CA -0.152 58.011 58.200 -0.060 0.000 1.015 148 S CB 1.209 64.387 63.200 -0.037 0.000 0.912 148 S HN 0.821 nan 8.310 nan 0.000 0.541 149 D N 0.503 120.862 120.400 -0.068 0.000 2.149 149 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 149 D C 1.749 178.020 176.300 -0.047 0.000 0.990 149 D CA 1.521 55.478 54.000 -0.072 0.000 0.839 149 D CB -0.206 40.554 40.800 -0.067 0.000 0.948 149 D HN 0.876 nan 8.370 nan 0.000 0.460 150 E N -0.263 119.917 120.200 -0.033 0.000 2.077 150 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 150 E C 2.169 178.759 176.600 -0.017 0.000 0.989 150 E CA 0.819 57.211 56.400 -0.014 0.000 0.800 150 E CB 0.181 29.881 29.700 -0.000 0.000 0.746 150 E HN 0.054 nan 8.360 nan 0.000 0.452 151 V N 1.393 121.276 119.914 -0.052 0.000 2.358 151 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 151 V C 2.494 178.551 176.094 -0.061 0.000 1.047 151 V CA 2.060 64.302 62.300 -0.097 0.000 1.035 151 V CB -0.509 31.127 31.823 -0.312 0.000 0.658 151 V HN 0.286 nan 8.190 nan 0.000 0.452 152 K N -0.258 120.111 120.400 -0.052 0.000 2.032 152 K HA -0.238 4.080 4.320 -0.003 0.000 0.209 152 K C 2.239 178.863 176.600 0.040 0.000 1.048 152 K CA 1.662 57.952 56.287 0.004 0.000 0.927 152 K CB -0.130 32.340 32.500 -0.049 0.000 0.712 152 K HN 0.429 nan 8.250 nan 0.000 0.441 153 Q N 0.365 120.176 119.800 0.018 0.000 2.119 153 Q HA -0.200 4.138 4.340 -0.003 0.000 0.201 153 Q C 1.986 178.021 176.000 0.058 0.000 0.972 153 Q CA 1.457 57.286 55.803 0.042 0.000 0.847 153 Q CB -0.083 28.669 28.738 0.023 0.000 0.903 153 Q HN 0.561 nan 8.270 nan 0.000 0.433 154 E N 0.228 120.456 120.200 0.047 0.000 2.077 154 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 154 E C 1.937 178.580 176.600 0.073 0.000 0.989 154 E CA 0.829 57.264 56.400 0.058 0.000 0.800 154 E CB 0.170 29.903 29.700 0.055 0.000 0.746 154 E HN 0.177 nan 8.360 nan 0.000 0.452 155 M N 0.396 120.040 119.600 0.073 0.000 2.099 155 M HA -0.118 4.360 4.480 -0.003 0.000 0.262 155 M C 2.476 178.849 176.300 0.122 0.000 1.067 155 M CA 1.115 56.465 55.300 0.084 0.000 1.124 155 M CB -0.860 31.780 32.600 0.068 0.000 1.353 155 M HN 0.245 nan 8.290 nan 0.000 0.410 156 L N -0.031 121.286 121.223 0.157 0.000 2.079 156 L HA -0.186 4.153 4.340 -0.003 0.000 0.210 156 L C 2.757 179.731 176.870 0.172 0.000 1.081 156 L CA 1.198 56.173 54.840 0.225 0.000 0.752 156 L CB -0.960 41.242 42.059 0.239 0.000 0.896 156 L HN 0.279 nan 8.230 nan 0.000 0.433 157 A N -0.427 122.468 122.820 0.125 0.000 1.930 157 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 157 A C 2.309 179.955 177.584 0.104 0.000 1.175 157 A CA 1.516 53.616 52.037 0.105 0.000 0.627 157 A CB -0.643 18.405 19.000 0.081 0.000 0.815 157 A HN 0.201 nan 8.150 nan 0.000 0.443 158 V N -0.139 119.832 119.914 0.096 0.000 2.358 158 V HA -0.209 3.910 4.120 -0.003 0.000 0.246 158 V C 3.044 179.202 176.094 0.107 0.000 1.047 158 V CA 1.738 64.090 62.300 0.087 0.000 1.035 158 V CB -1.246 30.615 31.823 0.063 0.000 0.658 158 V HN 0.605 nan 8.190 nan 0.000 0.452 159 A N 0.010 122.892 122.820 0.104 0.000 1.883 159 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 159 A C 2.415 180.155 177.584 0.260 0.000 1.186 159 A CA 2.745 54.847 52.037 0.109 0.000 0.624 159 A CB -1.142 17.922 19.000 0.107 0.000 0.822 159 A HN 0.489 nan 8.150 nan 0.000 0.444 160 T N -0.862 113.814 114.554 0.204 0.000 2.720 160 T HA -0.166 4.183 4.350 -0.003 0.000 0.268 160 T C 2.047 176.837 174.700 0.150 0.000 1.037 160 T CA 1.506 63.711 62.100 0.176 0.000 1.144 160 T CB -0.262 68.689 68.868 0.137 0.000 0.864 160 T HN 0.556 nan 8.240 nan 0.000 0.444 161 R N 0.933 121.513 120.500 0.134 0.000 2.105 161 R HA -0.096 4.242 4.340 -0.003 0.000 0.239 161 R C 1.453 177.827 176.300 0.123 0.000 1.135 161 R CA 1.229 57.394 56.100 0.108 0.000 0.967 161 R CB 0.011 30.367 30.300 0.094 0.000 0.861 161 R HN 0.225 nan 8.270 nan 0.000 0.442 162 E N -0.914 119.404 120.200 0.196 0.000 2.476 162 E HA 0.083 4.432 4.350 -0.003 0.000 0.191 162 E C 0.764 177.467 176.600 0.171 0.000 1.064 162 E CA 0.672 57.213 56.400 0.235 0.000 0.866 162 E CB 0.902 30.820 29.700 0.363 0.000 0.952 162 E HN 0.629 nan 8.360 nan 0.000 0.492 163 G N 0.741 109.616 108.800 0.125 0.000 2.176 163 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.232 163 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.232 163 G C 0.054 174.894 174.900 -0.100 0.000 0.986 163 G CA -0.298 44.780 45.100 -0.037 0.000 0.643 163 G HN 0.173 nan 8.290 nan 0.000 0.522 164 F N 1.188 121.158 119.950 0.034 0.000 2.382 164 F HA 0.543 5.068 4.527 -0.004 0.000 0.331 164 F C 0.672 176.506 175.800 0.057 0.000 1.121 164 F CA -0.706 57.330 58.000 0.060 0.000 1.183 164 F CB 0.856 39.884 39.000 0.046 0.000 1.207 164 F HN -0.015 nan 8.300 nan 0.000 0.555 165 D N 1.480 122.008 120.400 0.212 0.000 2.443 165 D HA 0.170 4.808 4.640 -0.003 0.000 0.221 165 D C 0.778 177.063 176.300 -0.025 0.000 1.097 165 D CA -0.316 53.707 54.000 0.040 0.000 0.865 165 D CB 1.123 41.869 40.800 -0.089 0.000 1.034 165 D HN 0.342 nan 8.370 nan 0.000 0.511 166 V N 2.079 122.046 119.914 0.089 0.000 3.141 166 V HA -0.101 4.017 4.120 -0.003 0.000 0.265 166 V C 1.813 177.975 176.094 0.113 0.000 1.126 166 V CA 1.479 63.871 62.300 0.154 0.000 1.141 166 V CB -0.991 31.048 31.823 0.359 0.000 0.743 166 V HN 0.499 nan 8.190 nan 0.000 0.492 167 S N 0.287 115.991 115.700 0.007 0.000 2.507 167 S HA -0.096 4.372 4.470 -0.003 0.000 0.235 167 S C 1.719 176.232 174.600 -0.144 0.000 0.988 167 S CA 1.078 59.275 58.200 -0.005 0.000 0.944 167 S CB -0.644 62.539 63.200 -0.028 0.000 0.762 167 S HN 0.742 nan 8.310 nan 0.000 0.526 168 K N 0.030 120.161 120.400 -0.449 0.000 2.486 168 K HA 0.158 4.477 4.320 -0.003 0.000 0.194 168 K C -0.522 175.734 176.600 -0.573 0.000 1.033 168 K CA -0.053 55.786 56.287 -0.748 0.000 1.004 168 K CB -0.147 31.443 32.500 -1.517 0.000 0.798 168 K HN 0.368 nan 8.250 nan 0.000 0.495 169 F N 1.700 121.511 119.950 -0.230 0.000 2.578 169 F HA -0.014 4.511 4.527 -0.004 0.000 0.376 169 F C 0.901 176.499 175.800 -0.336 0.000 1.085 169 F CA -0.388 57.470 58.000 -0.236 0.000 1.260 169 F CB 0.225 38.951 39.000 -0.456 0.000 1.095 169 F HN -0.152 nan 8.300 nan 0.000 0.573 170 I N 3.614 124.114 120.570 -0.117 0.000 2.331 170 I HA 0.041 4.209 4.170 -0.003 0.000 0.292 170 I C -0.645 175.277 176.117 -0.325 0.000 0.998 170 I CA -1.341 59.883 61.300 -0.127 0.000 1.267 170 I CB 0.573 38.532 38.000 -0.068 0.000 1.386 170 I HN 0.536 nan 8.210 nan 0.000 0.476 171 W N 6.269 127.609 121.300 0.066 0.000 2.357 171 W HA 0.412 5.070 4.660 -0.002 0.000 0.317 171 W C 0.141 176.688 176.519 0.048 0.000 1.101 171 W CA -0.545 56.819 57.345 0.032 0.000 1.380 171 W CB 0.572 30.037 29.460 0.009 0.000 1.266 171 W HN 0.141 nan 8.180 nan 0.000 0.419 172 V N 4.639 124.655 119.914 0.170 0.000 2.715 172 V HA -0.029 4.090 4.120 -0.003 0.000 0.299 172 V C 0.728 176.924 176.094 0.169 0.000 1.054 172 V CA -0.760 61.632 62.300 0.153 0.000 1.077 172 V CB 0.520 32.436 31.823 0.154 0.000 0.972 172 V HN 0.330 nan 8.190 nan 0.000 0.484 173 Q N 4.370 124.254 119.800 0.140 0.000 2.271 173 Q HA 0.223 4.562 4.340 -0.003 0.000 0.273 173 Q C -0.465 175.619 176.000 0.140 0.000 1.051 173 Q CA 0.283 56.159 55.803 0.123 0.000 0.901 173 Q CB 0.744 29.542 28.738 0.099 0.000 1.174 173 Q HN 0.599 nan 8.270 nan 0.000 0.385 174 Q N 1.944 121.816 119.800 0.120 0.000 2.456 174 Q HA 0.547 4.885 4.340 -0.003 0.000 0.283 174 Q C -2.029 174.008 176.000 0.062 0.000 1.084 174 Q CA -1.665 54.208 55.803 0.116 0.000 0.801 174 Q CB 1.197 29.989 28.738 0.091 0.000 1.434 174 Q HN 0.442 nan 8.270 nan 0.000 0.419 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.110 63.100 0.017 0.000 0.800 175 P CB 0.000 31.716 31.700 0.027 0.000 0.726