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 2b9p_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGXRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 4.136 124.553 120.400 0.029 0.000 2.083 2 K HA 0.481 4.801 4.320 0.000 0.000 0.246 2 K C -1.319 175.355 176.600 0.122 0.000 1.160 2 K CA -0.142 56.185 56.287 0.067 0.000 1.060 2 K CB -0.023 32.510 32.500 0.055 0.000 1.417 2 K HN 0.572 nan 8.250 nan 0.000 0.329 3 V N 6.308 126.314 119.914 0.153 0.000 2.389 3 V HA 0.113 4.233 4.120 0.000 0.000 0.264 3 V C 1.039 177.375 176.094 0.403 0.000 1.049 3 V CA -0.261 62.197 62.300 0.262 0.000 0.932 3 V CB 0.872 32.775 31.823 0.132 0.000 1.011 3 V HN 0.711 nan 8.190 nan 0.000 0.475 4 I N 7.347 128.112 120.570 0.324 0.000 3.780 4 I HA 0.144 4.314 4.170 0.000 0.000 0.312 4 I C 0.660 176.452 176.117 -0.541 0.000 1.377 4 I CA -0.013 61.251 61.300 -0.059 0.000 1.224 4 I CB -0.886 36.898 38.000 -0.362 0.000 1.110 4 I HN 0.808 nan 8.210 nan 0.000 0.418 5 F N -0.492 119.608 119.950 0.250 0.000 1.389 5 F HA -0.325 4.202 4.527 0.000 0.000 0.070 5 F C 0.545 176.419 175.800 0.125 0.000 0.145 5 F CA 0.444 58.564 58.000 0.200 0.000 0.295 5 F CB -0.464 38.593 39.000 0.096 0.000 0.715 5 F HN 0.050 nan 8.300 nan 0.000 0.664 6 L N -0.418 120.933 121.223 0.212 0.000 5.779 6 L HA 0.140 4.480 4.340 0.000 0.000 0.585 6 L C 0.160 177.102 176.870 0.119 0.000 0.604 6 L CA 1.137 56.013 54.840 0.060 0.000 2.463 6 L CB -0.655 41.380 42.059 -0.040 0.000 1.850 6 L HN 1.144 nan 8.230 nan 0.000 0.564 7 K N -0.426 120.077 120.400 0.172 0.000 2.958 7 K HA 0.076 4.396 4.320 0.000 0.000 0.299 7 K C -0.259 176.412 176.600 0.117 0.000 2.901 7 K CA 0.443 56.804 56.287 0.124 0.000 1.550 7 K CB -0.091 32.468 32.500 0.098 0.000 3.146 7 K HN -0.047 nan 8.250 nan 0.000 0.326 8 D N 0.405 120.869 120.400 0.106 0.000 1.905 8 D HA 0.166 4.806 4.640 0.000 0.000 0.296 8 D C 0.189 176.534 176.300 0.076 0.000 1.073 8 D CA 2.013 56.060 54.000 0.078 0.000 0.957 8 D CB 0.308 41.147 40.800 0.065 0.000 1.165 8 D HN 0.206 nan 8.370 nan 0.000 0.422 9 V N -0.490 119.460 119.914 0.060 0.000 5.287 9 V HA -0.229 3.891 4.120 0.000 0.000 0.298 9 V C 0.543 176.657 176.094 0.032 0.000 0.368 9 V CA 1.335 63.663 62.300 0.046 0.000 0.757 9 V CB -2.031 29.817 31.823 0.043 0.000 0.626 9 V HN 0.847 nan 8.190 nan 0.000 1.445 10 K N -3.208 117.213 120.400 0.034 0.000 2.726 10 K HA 0.106 4.426 4.320 0.000 0.000 0.229 10 K C 0.711 177.327 176.600 0.028 0.000 1.527 10 K CA 0.793 57.096 56.287 0.026 0.000 1.173 10 K CB -1.098 31.413 32.500 0.019 0.000 1.867 10 K HN 1.569 nan 8.250 nan 0.000 0.611 11 G N 0.419 109.241 108.800 0.036 0.000 3.307 11 G HA2 0.215 4.175 3.960 0.000 0.000 0.147 11 G HA3 0.215 4.175 3.960 0.000 0.000 0.147 11 G C -0.358 174.572 174.900 0.050 0.000 1.183 11 G CA 0.284 45.406 45.100 0.037 0.000 1.485 11 G HN -0.029 nan 8.290 nan 0.000 0.726 12 K N 0.517 120.948 120.400 0.052 0.000 2.544 12 K HA 0.215 4.536 4.320 0.000 0.000 0.213 12 K C 1.367 178.015 176.600 0.079 0.000 1.392 12 K CA 0.657 56.983 56.287 0.065 0.000 0.980 12 K CB 0.486 33.017 32.500 0.051 0.000 1.177 12 K HN 0.626 nan 8.250 nan 0.000 0.570 13 G N 3.942 112.780 108.800 0.063 0.000 2.554 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.302 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.302 13 G C -0.024 174.943 174.900 0.111 0.000 0.537 13 G CA 0.406 45.543 45.100 0.063 0.000 1.710 13 G HN 0.220 nan 8.290 nan 0.000 0.372 14 K N 0.986 121.474 120.400 0.147 0.000 3.277 14 K HA 0.095 4.415 4.320 0.000 0.000 0.280 14 K C -0.057 176.734 176.600 0.318 0.000 1.182 14 K CA 0.126 56.574 56.287 0.267 0.000 1.219 14 K CB 0.150 32.749 32.500 0.165 0.000 1.373 14 K HN 0.286 nan 8.250 nan 0.000 0.392 15 K N 0.195 120.707 120.400 0.188 0.000 2.540 15 K HA 0.243 4.563 4.320 0.000 0.000 0.218 15 K C 0.465 177.005 176.600 -0.100 0.000 1.017 15 K CA -0.543 55.801 56.287 0.095 0.000 1.029 15 K CB 1.098 33.620 32.500 0.036 0.000 1.348 15 K HN 0.266 nan 8.250 nan 0.000 0.508 16 G N 1.703 110.432 108.800 -0.119 0.000 2.258 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 16 G C -0.508 173.692 174.900 -1.167 0.000 1.021 16 G CA 0.006 44.783 45.100 -0.538 0.000 0.798 16 G HN 0.619 nan 8.290 nan 0.000 0.507 17 E N 0.092 119.160 120.200 -1.887 0.000 2.069 17 E HA 0.318 4.668 4.350 0.000 0.000 0.254 17 E C 0.680 176.745 176.600 -0.890 0.000 1.088 17 E CA -0.556 55.236 56.400 -1.014 0.000 1.017 17 E CB 0.763 30.246 29.700 -0.362 0.000 1.226 17 E HN 0.608 nan 8.360 nan 0.000 0.458 18 I N 1.653 121.878 120.570 -0.575 0.000 2.396 18 I HA 0.180 4.350 4.170 0.000 0.000 0.289 18 I C -0.682 175.449 176.117 0.024 0.000 1.056 18 I CA -0.055 61.287 61.300 0.070 0.000 1.365 18 I CB 0.326 38.408 38.000 0.136 0.000 1.407 18 I HN 0.027 nan 8.210 nan 0.000 0.509 19 K N 5.933 126.385 120.400 0.087 0.000 2.541 19 K HA 0.279 4.599 4.320 0.000 0.000 0.250 19 K C -0.859 175.757 176.600 0.028 0.000 0.950 19 K CA -0.680 55.628 56.287 0.034 0.000 0.805 19 K CB 1.517 34.032 32.500 0.025 0.000 1.166 19 K HN 0.600 nan 8.250 nan 0.000 0.430 20 N N 2.964 121.668 118.700 0.007 0.000 2.797 20 N HA -0.065 4.675 4.740 0.000 0.000 0.317 20 N C 1.279 176.772 175.510 -0.029 0.000 1.198 20 N CA 0.138 53.178 53.050 -0.016 0.000 1.176 20 N CB -0.321 38.151 38.487 -0.025 0.000 1.446 20 N HN 0.287 nan 8.380 nan 0.000 0.523 21 V N 0.428 120.320 119.914 -0.036 0.000 2.380 21 V HA -0.207 3.913 4.120 0.000 0.000 0.251 21 V C 1.026 177.099 176.094 -0.034 0.000 1.063 21 V CA 1.450 63.728 62.300 -0.036 0.000 1.055 21 V CB -1.428 30.309 31.823 -0.144 0.000 0.657 21 V HN 0.795 nan 8.190 nan 0.000 0.455 22 A N -0.624 122.114 122.820 -0.136 0.000 2.435 22 A HA 0.089 4.409 4.320 0.000 0.000 0.686 22 A C 0.016 177.322 177.584 -0.463 0.000 0.138 22 A CA -0.424 51.412 52.037 -0.336 0.000 0.024 22 A CB -1.566 17.173 19.000 -0.434 0.000 3.974 22 A HN 0.596 nan 8.150 nan 0.000 0.548 23 D N 0.425 120.565 120.400 -0.432 0.000 4.246 23 D HA -0.084 4.556 4.640 0.000 0.000 0.282 23 D C 1.729 178.091 176.300 0.103 0.000 2.340 23 D CA 2.633 56.499 54.000 -0.224 0.000 0.956 23 D CB -0.739 39.883 40.800 -0.297 0.000 1.058 23 D HN 1.983 nan 8.370 nan 0.000 1.192 24 G N -1.034 107.943 108.800 0.296 0.000 2.728 24 G HA2 -0.392 3.568 3.960 0.000 0.000 0.224 24 G HA3 -0.392 3.568 3.960 0.000 0.000 0.224 24 G C 1.141 176.377 174.900 0.559 0.000 1.123 24 G CA 2.106 47.407 45.100 0.335 0.000 0.755 24 G HN 0.644 nan 8.290 nan 0.000 0.622 25 Y N 0.685 121.284 120.300 0.498 0.000 1.681 25 Y HA -0.276 4.274 4.550 0.000 0.000 0.166 25 Y C 3.214 178.374 175.900 -1.233 0.000 0.885 25 Y CA 0.612 59.645 58.100 1.556 0.000 0.810 25 Y CB -1.087 37.843 38.460 0.783 0.000 0.765 25 Y HN 0.255 nan 8.280 nan 0.000 0.630 26 A N 0.435 122.995 122.820 -0.434 0.000 2.042 26 A HA -0.311 4.009 4.320 0.000 0.000 0.222 26 A C 1.912 178.876 177.584 -1.034 0.000 1.167 26 A CA 2.081 53.550 52.037 -0.946 0.000 0.649 26 A CB -1.065 17.723 19.000 -0.353 0.000 0.809 26 A HN 0.701 nan 8.150 nan 0.000 0.457 27 N N 0.914 119.244 118.700 -0.616 0.000 2.004 27 N HA -0.209 4.532 4.740 0.000 0.000 0.196 27 N C 1.725 177.015 175.510 -0.367 0.000 1.064 27 N CA 2.087 54.938 53.050 -0.332 0.000 0.855 27 N CB -0.550 37.886 38.487 -0.085 0.000 1.056 27 N HN 0.508 nan 8.380 nan 0.000 0.423 28 N N 0.100 118.643 118.700 -0.262 0.000 2.106 28 N HA -0.123 4.617 4.740 0.000 0.000 0.188 28 N C 1.783 177.287 175.510 -0.010 0.000 1.029 28 N CA 1.556 54.597 53.050 -0.014 0.000 0.848 28 N CB -0.458 38.156 38.487 0.211 0.000 1.007 28 N HN 0.356 nan 8.380 nan 0.000 0.423 29 F N 0.037 119.971 119.950 -0.027 0.000 2.407 29 F HA 0.226 4.753 4.527 0.000 0.000 0.299 29 F C 2.167 177.928 175.800 -0.065 0.000 1.097 29 F CA 0.230 58.209 58.000 -0.035 0.000 1.422 29 F CB -0.790 38.190 39.000 -0.034 0.000 1.067 29 F HN -0.056 nan 8.300 nan 0.000 0.539 30 L N -1.734 119.247 121.223 -0.403 0.000 2.221 30 L HA 0.085 4.425 4.340 0.000 0.000 0.202 30 L C 1.737 178.476 176.870 -0.219 0.000 1.074 30 L CA 0.640 55.222 54.840 -0.429 0.000 0.795 30 L CB -0.336 41.184 42.059 -0.898 0.000 0.960 30 L HN 0.038 nan 8.230 nan 0.000 0.458 31 F N -0.756 119.133 119.950 -0.102 0.000 2.637 31 F HA 0.165 4.692 4.527 0.000 0.000 0.284 31 F C 2.223 177.998 175.800 -0.043 0.000 1.105 31 F CA -0.341 57.618 58.000 -0.068 0.000 1.356 31 F CB -0.474 38.476 39.000 -0.084 0.000 1.096 31 F HN -0.231 nan 8.300 nan 0.000 0.616 32 K N 1.017 121.492 120.400 0.125 0.000 2.059 32 K HA -0.244 4.076 4.320 0.000 0.000 0.212 32 K C 1.850 178.501 176.600 0.084 0.000 1.050 32 K CA 1.584 57.921 56.287 0.083 0.000 0.927 32 K CB -0.799 31.739 32.500 0.064 0.000 0.714 32 K HN 0.434 nan 8.250 nan 0.000 0.447 33 Q N -0.760 119.093 119.800 0.088 0.000 2.135 33 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 33 Q C 0.401 176.457 176.000 0.094 0.000 0.981 33 Q CA 1.064 56.918 55.803 0.085 0.000 0.856 33 Q CB -0.000 28.786 28.738 0.081 0.000 0.902 33 Q HN 0.538 nan 8.270 nan 0.000 0.425 34 G N 0.247 109.133 108.800 0.143 0.000 2.780 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.364 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.364 34 G C -0.433 174.549 174.900 0.136 0.000 1.045 34 G CA -0.463 44.703 45.100 0.111 0.000 1.202 34 G HN 0.195 nan 8.290 nan 0.000 0.534 35 L N -0.027 121.336 121.223 0.233 0.000 2.679 35 L HA 0.586 4.926 4.340 0.000 0.000 0.314 35 L C 0.515 177.501 176.870 0.193 0.000 1.303 35 L CA 0.135 55.122 54.840 0.245 0.000 0.677 35 L CB -0.407 41.830 42.059 0.297 0.000 1.040 35 L HN 2.317 nan 8.230 nan 0.000 0.531 36 A N -0.533 122.058 122.820 -0.382 0.000 5.692 36 A HA 0.408 4.728 4.320 0.000 0.000 0.254 36 A C -1.570 175.026 177.584 -1.647 0.000 2.453 36 A CA -0.124 51.384 52.037 -0.881 0.000 0.662 36 A CB -0.664 17.992 19.000 -0.573 0.000 1.176 36 A HN 0.127 nan 8.150 nan 0.000 0.339 37 I N -1.035 118.665 120.570 -1.449 0.000 3.437 37 I HA 0.491 4.661 4.170 0.000 0.000 0.319 37 I C -0.356 175.531 176.117 -0.384 0.000 1.259 37 I CA -0.284 60.425 61.300 -0.986 0.000 0.927 37 I CB 1.221 38.931 38.000 -0.484 0.000 1.322 37 I HN 0.805 nan 8.210 nan 0.000 0.473 38 E N 0.387 120.506 120.200 -0.136 0.000 2.248 38 E HA 0.604 4.954 4.350 0.000 0.000 0.272 38 E C 0.648 177.228 176.600 -0.034 0.000 1.008 38 E CA 0.040 56.441 56.400 0.000 0.000 0.856 38 E CB 1.303 31.028 29.700 0.041 0.000 1.120 38 E HN 0.677 nan 8.360 nan 0.000 0.397 39 A N 2.516 125.340 122.820 0.006 0.000 1.670 39 A HA -0.361 3.959 4.320 0.000 0.000 0.312 39 A C 0.995 178.564 177.584 -0.025 0.000 3.495 39 A CA 2.464 54.503 52.037 0.003 0.000 0.917 39 A CB -2.106 16.903 19.000 0.014 0.000 0.783 39 A HN 0.811 nan 8.150 nan 0.000 0.530 40 T N 0.342 114.880 114.554 -0.027 0.000 1.821 40 T HA -0.072 4.278 4.350 0.000 0.000 0.600 40 T C -1.104 173.578 174.700 -0.032 0.000 0.922 40 T CA 0.611 62.690 62.100 -0.035 0.000 3.215 40 T CB -0.788 68.046 68.868 -0.056 0.000 1.808 40 T HN 0.540 nan 8.240 nan 0.000 0.359 41 P HA -0.339 nan 4.420 nan 0.000 0.222 41 P C 1.660 178.947 177.300 -0.021 0.000 1.157 41 P CA 2.099 65.191 63.100 -0.014 0.000 0.905 41 P CB -0.161 31.533 31.700 -0.011 0.000 0.792 42 A N -0.364 122.440 122.820 -0.027 0.000 1.906 42 A HA -0.379 3.941 4.320 0.000 0.000 0.222 42 A C 2.046 179.607 177.584 -0.040 0.000 1.282 42 A CA 3.003 55.020 52.037 -0.033 0.000 0.675 42 A CB -1.887 17.089 19.000 -0.040 0.000 0.838 42 A HN 0.389 nan 8.150 nan 0.000 0.469 43 N N -0.085 118.582 118.700 -0.056 0.000 2.081 43 N HA -0.019 4.721 4.740 0.000 0.000 0.191 43 N C 1.558 177.042 175.510 -0.044 0.000 1.053 43 N CA 1.192 54.199 53.050 -0.072 0.000 0.846 43 N CB -0.439 37.977 38.487 -0.119 0.000 1.032 43 N HN 0.391 nan 8.380 nan 0.000 0.431 44 L N 1.053 122.259 121.223 -0.029 0.000 2.525 44 L HA -0.258 4.082 4.340 0.000 0.000 0.223 44 L C 2.060 178.933 176.870 0.005 0.000 1.128 44 L CA 1.307 56.150 54.840 0.005 0.000 0.790 44 L CB -0.423 41.644 42.059 0.012 0.000 0.902 44 L HN 0.285 nan 8.230 nan 0.000 0.445 45 K N -1.067 119.327 120.400 -0.010 0.000 2.244 45 K HA 0.100 4.420 4.320 0.000 0.000 0.200 45 K C 2.290 178.883 176.600 -0.013 0.000 1.052 45 K CA 0.711 56.993 56.287 -0.008 0.000 0.980 45 K CB 0.034 32.526 32.500 -0.012 0.000 0.838 45 K HN 0.230 nan 8.250 nan 0.000 0.481 46 A N 2.105 124.907 122.820 -0.030 0.000 1.873 46 A HA -0.205 4.115 4.320 0.000 0.000 0.218 46 A C 2.167 179.735 177.584 -0.027 0.000 1.193 46 A CA 1.899 53.911 52.037 -0.041 0.000 0.629 46 A CB -0.753 18.204 19.000 -0.073 0.000 0.826 46 A HN 0.270 nan 8.150 nan 0.000 0.447 47 L N -1.527 119.685 121.223 -0.018 0.000 2.046 47 L HA -0.036 4.304 4.340 0.000 0.000 0.208 47 L C 2.005 178.899 176.870 0.040 0.000 1.077 47 L CA 2.577 57.433 54.840 0.027 0.000 0.747 47 L CB -1.370 40.745 42.059 0.094 0.000 0.896 47 L HN 0.280 nan 8.230 nan 0.000 0.432 48 E N 0.290 120.509 120.200 0.031 0.000 2.274 48 E HA 0.031 4.381 4.350 0.000 0.000 0.194 48 E C 2.161 178.771 176.600 0.016 0.000 0.996 48 E CA 1.101 57.518 56.400 0.027 0.000 0.840 48 E CB -0.210 29.504 29.700 0.023 0.000 0.772 48 E HN 0.569 nan 8.360 nan 0.000 0.491 49 A N 0.335 123.160 122.820 0.008 0.000 1.873 49 A HA -0.191 4.129 4.320 0.000 0.000 0.215 49 A C 2.147 179.734 177.584 0.005 0.000 1.186 49 A CA 1.676 53.715 52.037 0.003 0.000 0.616 49 A CB -0.492 18.505 19.000 -0.005 0.000 0.823 49 A HN 0.354 nan 8.150 nan 0.000 0.442 50 Q N -0.734 119.069 119.800 0.005 0.000 2.424 50 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 50 Q C 1.537 177.548 176.000 0.018 0.000 0.933 50 Q CA 0.590 56.398 55.803 0.007 0.000 0.929 50 Q CB 0.023 28.762 28.738 0.001 0.000 1.037 50 Q HN 0.616 nan 8.270 nan 0.000 0.511 51 K N -0.149 120.266 120.400 0.025 0.000 2.296 51 K HA -0.081 4.239 4.320 0.000 0.000 0.200 51 K C 1.822 178.435 176.600 0.022 0.000 1.048 51 K CA 1.065 57.370 56.287 0.030 0.000 0.966 51 K CB 0.252 32.775 32.500 0.039 0.000 0.754 51 K HN 0.348 nan 8.250 nan 0.000 0.466 52 Q N 0.284 120.094 119.800 0.017 0.000 2.163 52 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 52 Q C 1.673 177.679 176.000 0.011 0.000 0.954 52 Q CA 0.634 56.445 55.803 0.013 0.000 0.851 52 Q CB 0.177 28.921 28.738 0.010 0.000 0.928 52 Q HN 0.032 nan 8.270 nan 0.000 0.459 53 K N 1.206 121.612 120.400 0.010 0.000 2.002 53 K HA -0.132 4.188 4.320 0.000 0.000 0.209 53 K C 1.849 178.456 176.600 0.012 0.000 1.048 53 K CA 1.084 57.376 56.287 0.008 0.000 0.930 53 K CB -0.322 32.181 32.500 0.006 0.000 0.714 53 K HN 0.191 nan 8.250 nan 0.000 0.438 54 E N 1.494 121.703 120.200 0.015 0.000 2.171 54 E HA -0.202 4.148 4.350 0.000 0.000 0.197 54 E C 1.990 178.602 176.600 0.019 0.000 0.997 54 E CA 1.151 57.562 56.400 0.019 0.000 0.810 54 E CB -0.119 29.594 29.700 0.022 0.000 0.738 54 E HN 0.495 nan 8.360 nan 0.000 0.467 55 Q N -0.262 119.548 119.800 0.017 0.000 2.297 55 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 55 Q C 2.139 178.148 176.000 0.014 0.000 0.962 55 Q CA 0.561 56.373 55.803 0.016 0.000 0.879 55 Q CB 0.026 28.773 28.738 0.014 0.000 0.947 55 Q HN 0.136 nan 8.270 nan 0.000 0.462 56 R N 0.204 120.711 120.500 0.012 0.000 2.127 56 R HA -0.036 4.304 4.340 0.000 0.000 0.217 56 R C 1.741 178.047 176.300 0.010 0.000 1.074 56 R CA 0.722 56.827 56.100 0.009 0.000 0.991 56 R CB 0.222 30.525 30.300 0.006 0.000 0.895 56 R HN 0.138 nan 8.270 nan 0.000 0.450 57 Q N -0.348 119.461 119.800 0.015 0.000 2.436 57 Q HA 0.043 4.383 4.340 0.000 0.000 0.209 57 Q C 1.372 177.391 176.000 0.032 0.000 0.965 57 Q CA 1.177 56.991 55.803 0.020 0.000 0.910 57 Q CB 0.335 29.086 28.738 0.021 0.000 0.980 57 Q HN 0.304 nan 8.270 nan 0.000 0.491 58 A N -0.439 122.402 122.820 0.035 0.000 1.909 58 A HA 0.318 4.638 4.320 0.000 0.000 0.210 58 A C 2.077 179.691 177.584 0.049 0.000 1.273 58 A CA 0.747 52.817 52.037 0.056 0.000 0.654 58 A CB -0.877 18.153 19.000 0.050 0.000 0.945 58 A HN 0.301 nan 8.150 nan 0.000 0.471 59 A N 0.102 122.939 122.820 0.028 0.000 1.933 59 A HA -0.180 4.140 4.320 0.000 0.000 0.218 59 A C 1.971 179.550 177.584 -0.008 0.000 1.175 59 A CA 1.904 53.949 52.037 0.014 0.000 0.628 59 A CB -0.575 18.431 19.000 0.010 0.000 0.814 59 A HN 0.688 nan 8.150 nan 0.000 0.444 60 E N -0.153 120.041 120.200 -0.009 0.000 1.997 60 E HA -0.272 4.078 4.350 0.000 0.000 0.201 60 E C 1.733 178.299 176.600 -0.057 0.000 1.011 60 E CA 1.587 57.972 56.400 -0.024 0.000 0.847 60 E CB -0.276 29.416 29.700 -0.013 0.000 0.787 60 E HN 0.451 nan 8.360 nan 0.000 0.472 61 E N 0.310 120.480 120.200 -0.049 0.000 2.401 61 E HA -0.187 4.163 4.350 0.000 0.000 0.204 61 E C 1.839 178.246 176.600 -0.320 0.000 1.036 61 E CA 0.724 57.056 56.400 -0.113 0.000 0.856 61 E CB -0.163 29.545 29.700 0.012 0.000 0.770 61 E HN 0.376 nan 8.360 nan 0.000 0.527 62 L N -1.189 119.933 121.223 -0.168 0.000 2.131 62 L HA -0.005 4.335 4.340 0.000 0.000 0.206 62 L C 2.120 178.898 176.870 -0.155 0.000 1.087 62 L CA 0.961 55.701 54.840 -0.168 0.000 0.767 62 L CB -0.285 41.764 42.059 -0.017 0.000 0.917 62 L HN 0.124 nan 8.230 nan 0.000 0.441 63 A N -0.688 122.070 122.820 -0.104 0.000 2.169 63 A HA -0.068 4.252 4.320 0.000 0.000 0.212 63 A C 1.810 179.341 177.584 -0.089 0.000 1.153 63 A CA 0.777 52.769 52.037 -0.075 0.000 0.756 63 A CB -0.465 18.508 19.000 -0.045 0.000 0.813 63 A HN 0.451 nan 8.150 nan 0.000 0.471 64 N N -0.535 118.085 118.700 -0.133 0.000 2.405 64 N HA 0.101 4.841 4.740 0.000 0.000 0.175 64 N C 1.187 176.607 175.510 -0.150 0.000 1.051 64 N CA 0.659 53.637 53.050 -0.119 0.000 0.899 64 N CB 0.173 38.598 38.487 -0.103 0.000 1.000 64 N HN 0.428 nan 8.380 nan 0.000 0.451 65 A N 0.363 123.027 122.820 -0.259 0.000 2.423 65 A HA 0.201 4.521 4.320 0.000 0.000 0.246 65 A C 1.303 178.823 177.584 -0.106 0.000 1.278 65 A CA 0.015 51.922 52.037 -0.217 0.000 0.903 65 A CB 0.240 18.967 19.000 -0.456 0.000 0.997 65 A HN 0.060 nan 8.150 nan 0.000 0.510 66 K N -0.717 119.629 120.400 -0.090 0.000 2.450 66 K HA 0.123 4.443 4.320 0.000 0.000 0.206 66 K C 1.106 177.688 176.600 -0.030 0.000 1.148 66 K CA -0.056 56.204 56.287 -0.044 0.000 1.014 66 K CB 0.428 32.904 32.500 -0.040 0.000 0.966 66 K HN 0.057 nan 8.250 nan 0.000 0.566 67 K N 1.317 121.695 120.400 -0.036 0.000 2.029 67 K HA 0.096 4.416 4.320 0.000 0.000 0.205 67 K C 1.980 178.571 176.600 -0.015 0.000 1.042 67 K CA 0.768 57.041 56.287 -0.023 0.000 0.949 67 K CB -0.495 31.990 32.500 -0.024 0.000 0.740 67 K HN 0.037 nan 8.250 nan 0.000 0.442 68 L N 1.898 123.110 121.223 -0.018 0.000 2.127 68 L HA -0.200 4.140 4.340 0.000 0.000 0.211 68 L C 2.668 179.534 176.870 -0.007 0.000 1.089 68 L CA 1.288 56.122 54.840 -0.010 0.000 0.757 68 L CB -0.479 41.574 42.059 -0.011 0.000 0.899 68 L HN 0.340 nan 8.230 nan 0.000 0.434 69 K N 0.977 121.372 120.400 -0.010 0.000 1.981 69 K HA -0.313 4.007 4.320 0.000 0.000 0.228 69 K C 1.975 178.575 176.600 0.001 0.000 1.050 69 K CA 2.614 58.900 56.287 -0.002 0.000 1.001 69 K CB -0.178 32.321 32.500 -0.003 0.000 0.738 69 K HN 0.335 nan 8.250 nan 0.000 0.447 70 E N 0.786 120.986 120.200 0.000 0.000 2.047 70 E HA -0.215 4.135 4.350 0.000 0.000 0.191 70 E C 2.001 178.605 176.600 0.006 0.000 0.987 70 E CA 1.939 58.341 56.400 0.004 0.000 0.799 70 E CB -0.648 29.054 29.700 0.003 0.000 0.752 70 E HN 0.561 nan 8.360 nan 0.000 0.449 71 Q N 0.245 120.048 119.800 0.005 0.000 2.248 71 Q HA -0.096 4.244 4.340 0.000 0.000 0.208 71 Q C 2.268 178.273 176.000 0.008 0.000 0.984 71 Q CA 1.766 57.575 55.803 0.009 0.000 0.875 71 Q CB -0.318 28.425 28.738 0.009 0.000 0.910 71 Q HN 0.414 nan 8.270 nan 0.000 0.433 72 L N -0.419 120.804 121.223 0.001 0.000 2.202 72 L HA 0.005 4.345 4.340 0.000 0.000 0.205 72 L C 1.405 178.270 176.870 -0.009 0.000 1.083 72 L CA 0.600 55.434 54.840 -0.010 0.000 0.790 72 L CB -0.171 41.880 42.059 -0.014 0.000 0.942 72 L HN 0.071 nan 8.230 nan 0.000 0.452 73 E N 0.435 120.635 120.200 0.000 0.000 2.494 73 E HA -0.035 4.315 4.350 0.000 0.000 0.193 73 E C 1.421 178.029 176.600 0.013 0.000 1.074 73 E CA 0.171 56.574 56.400 0.005 0.000 0.867 73 E CB 0.266 29.971 29.700 0.008 0.000 0.924 73 E HN 0.387 nan 8.360 nan 0.000 0.502 74 K N -0.223 120.187 120.400 0.015 0.000 2.286 74 K HA 0.123 4.443 4.320 0.000 0.000 0.203 74 K C 0.746 177.368 176.600 0.036 0.000 1.078 74 K CA -0.183 56.118 56.287 0.025 0.000 0.957 74 K CB 0.522 33.035 32.500 0.023 0.000 1.018 74 K HN 0.025 nan 8.250 nan 0.000 0.484 75 L N 1.785 123.028 121.223 0.033 0.000 2.490 75 L HA 0.141 4.481 4.340 0.000 0.000 0.245 75 L C 0.887 177.786 176.870 0.047 0.000 1.185 75 L CA 0.677 55.549 54.840 0.053 0.000 0.813 75 L CB 1.079 43.178 42.059 0.066 0.000 1.233 75 L HN 0.320 nan 8.230 nan 0.000 0.489 76 T N -1.250 113.360 114.554 0.093 0.000 2.793 76 T HA 0.437 4.787 4.350 0.000 0.000 0.299 76 T C -0.152 174.506 174.700 -0.072 0.000 1.038 76 T CA -0.575 61.607 62.100 0.137 0.000 0.948 76 T CB 0.968 70.078 68.868 0.402 0.000 1.231 76 T HN 0.306 nan 8.240 nan 0.000 0.538 77 V N 1.769 121.575 119.914 -0.180 0.000 2.658 77 V HA 0.346 4.466 4.120 0.000 0.000 0.259 77 V C 0.047 175.642 176.094 -0.832 0.000 0.933 77 V CA -0.722 61.331 62.300 -0.411 0.000 0.871 77 V CB 0.835 32.495 31.823 -0.271 0.000 1.062 77 V HN 1.281 nan 8.190 nan 0.000 0.479 78 T N 1.653 115.781 114.554 -0.710 0.000 2.767 78 T HA 0.835 5.185 4.350 0.000 0.000 0.288 78 T C -0.622 173.945 174.700 -0.222 0.000 0.963 78 T CA -0.477 61.202 62.100 -0.703 0.000 1.019 78 T CB 1.458 70.344 68.868 0.030 0.000 0.923 78 T HN 0.278 nan 8.240 nan 0.000 0.468 79 I N 3.164 123.621 120.570 -0.188 0.000 2.700 79 I HA 0.332 4.502 4.170 0.000 0.000 0.272 79 I C -2.952 173.137 176.117 -0.047 0.000 1.293 79 I CA -2.223 59.028 61.300 -0.081 0.000 0.989 79 I CB 1.425 39.376 38.000 -0.083 0.000 1.301 79 I HN 0.351 nan 8.210 nan 0.000 0.525 80 P HA 0.462 nan 4.420 nan 0.000 0.266 80 P C 0.296 177.602 177.300 0.009 0.000 1.586 80 P CA 0.022 63.124 63.100 0.004 0.000 1.088 80 P CB 0.953 32.666 31.700 0.023 0.000 1.584 81 A N 4.292 127.115 122.820 0.005 0.000 2.768 81 A HA 0.412 4.732 4.320 0.000 0.000 0.239 81 A C 0.536 178.142 177.584 0.036 0.000 1.794 81 A CA -0.040 52.010 52.037 0.021 0.000 0.853 81 A CB 0.296 19.308 19.000 0.021 0.000 1.725 81 A HN 0.272 nan 8.150 nan 0.000 0.648 82 K N -2.044 118.396 120.400 0.067 0.000 2.267 82 K HA 0.709 5.029 4.320 0.000 0.000 0.236 82 K C -0.344 176.282 176.600 0.043 0.000 1.030 82 K CA 0.138 56.487 56.287 0.104 0.000 0.930 82 K CB 1.797 34.417 32.500 0.200 0.000 1.182 82 K HN 1.045 nan 8.250 nan 0.000 0.474 83 A N -0.908 121.915 122.820 0.005 0.000 2.396 83 A HA 0.441 4.761 4.320 0.000 0.000 0.291 83 A C -0.105 177.290 177.584 -0.314 0.000 1.021 83 A CA -0.075 51.731 52.037 -0.385 0.000 0.563 83 A CB -0.198 18.647 19.000 -0.258 0.000 1.507 83 A HN 0.700 nan 8.150 nan 0.000 0.646 84 G N -1.513 107.060 108.800 -0.378 0.000 2.710 84 G HA2 0.497 4.457 3.960 0.000 0.000 0.215 84 G HA3 0.497 4.457 3.960 0.000 0.000 0.215 84 G C 0.264 175.116 174.900 -0.080 0.000 1.345 84 G CA 1.058 46.064 45.100 -0.156 0.000 0.812 84 G HN 0.744 nan 8.290 nan 0.000 0.606 85 E N -0.809 119.335 120.200 -0.094 0.000 3.068 85 E HA 0.325 4.675 4.350 0.000 0.000 0.156 85 E C 0.061 176.629 176.600 -0.052 0.000 0.914 85 E CA -0.052 56.318 56.400 -0.050 0.000 1.393 85 E CB 1.397 31.082 29.700 -0.025 0.000 1.016 85 E HN 0.452 nan 8.360 nan 0.000 0.434 89 L N 0.678 121.773 121.223 -0.212 0.000 2.456 89 L HA 0.062 4.402 4.340 0.000 0.000 0.266 89 L C 1.081 177.765 176.870 -0.310 0.000 1.258 89 L CA 0.681 55.380 54.840 -0.235 0.000 0.823 89 L CB 0.066 42.076 42.059 -0.082 0.000 1.100 89 L HN 0.574 nan 8.230 nan 0.000 0.531 90 F N -0.633 119.317 119.950 0.001 0.000 2.582 90 F HA 0.172 4.699 4.527 0.000 0.000 0.290 90 F C 1.549 177.349 175.800 -0.000 0.000 1.115 90 F CA 0.230 58.231 58.000 0.001 0.000 1.445 90 F CB 0.230 39.231 39.000 0.001 0.000 1.126 90 F HN 0.481 nan 8.300 nan 0.000 0.574 91 G N 0.450 109.343 108.800 0.154 0.000 4.487 91 G HA2 0.389 4.349 3.960 0.000 0.000 0.339 91 G HA3 0.389 4.349 3.960 0.000 0.000 0.339 91 G C 0.161 175.085 174.900 0.040 0.000 1.482 91 G CA 0.053 45.204 45.100 0.085 0.000 1.069 91 G HN 0.189 nan 8.290 nan 0.000 0.515 92 S N 0.629 116.342 115.700 0.021 0.000 4.228 92 S HA -0.287 4.183 4.470 0.000 0.000 0.448 92 S C 0.611 175.209 174.600 -0.004 0.000 1.527 92 S CA 1.365 59.565 58.200 -0.001 0.000 2.784 92 S CB -0.659 62.542 63.200 0.001 0.000 1.734 92 S HN 1.852 nan 8.310 nan 0.000 0.489 93 I N -3.161 117.404 120.570 -0.009 0.000 2.622 93 I HA 0.567 4.737 4.170 0.000 0.000 0.283 93 I C -0.636 175.473 176.117 -0.013 0.000 1.202 93 I CA -0.446 60.846 61.300 -0.013 0.000 1.075 93 I CB 1.878 39.863 38.000 -0.024 0.000 1.274 93 I HN 0.715 nan 8.210 nan 0.000 0.450 94 T N 2.928 117.477 114.554 -0.010 0.000 2.907 94 T HA 0.219 4.569 4.350 0.000 0.000 0.284 94 T C 1.060 175.752 174.700 -0.014 0.000 1.004 94 T CA 0.341 62.436 62.100 -0.009 0.000 1.063 94 T CB 1.824 70.690 68.868 -0.004 0.000 0.992 94 T HN 0.777 nan 8.240 nan 0.000 0.483 95 S N 3.020 118.711 115.700 -0.014 0.000 2.528 95 S HA -0.089 4.381 4.470 0.000 0.000 0.244 95 S C 1.797 176.390 174.600 -0.012 0.000 0.982 95 S CA 1.587 59.778 58.200 -0.016 0.000 0.953 95 S CB -0.432 62.760 63.200 -0.014 0.000 0.754 95 S HN 0.756 nan 8.310 nan 0.000 0.529 96 K N 0.739 121.134 120.400 -0.008 0.000 1.973 96 K HA -0.120 4.200 4.320 0.000 0.000 0.210 96 K C 2.082 178.678 176.600 -0.006 0.000 1.045 96 K CA 1.673 57.957 56.287 -0.005 0.000 0.937 96 K CB -0.434 32.065 32.500 -0.002 0.000 0.721 96 K HN 0.449 nan 8.250 nan 0.000 0.438 97 Q N 0.826 120.622 119.800 -0.007 0.000 2.449 97 Q HA -0.137 4.203 4.340 0.000 0.000 0.214 97 Q C 1.814 177.805 176.000 -0.014 0.000 0.986 97 Q CA 0.882 56.680 55.803 -0.008 0.000 0.893 97 Q CB -0.289 28.444 28.738 -0.008 0.000 0.940 97 Q HN 0.413 nan 8.270 nan 0.000 0.477 98 I N 0.709 121.269 120.570 -0.018 0.000 2.222 98 I HA -0.362 3.808 4.170 0.000 0.000 0.178 98 I C 2.198 178.305 176.117 -0.017 0.000 1.004 98 I CA 0.755 62.041 61.300 -0.024 0.000 1.334 98 I CB -0.788 37.198 38.000 -0.023 0.000 1.097 98 I HN 0.288 nan 8.210 nan 0.000 0.406 99 A N 0.462 123.275 122.820 -0.013 0.000 2.428 99 A HA -0.421 3.899 4.320 0.000 0.000 0.232 99 A C 1.825 179.409 177.584 0.000 0.000 1.624 99 A CA 3.022 55.056 52.037 -0.006 0.000 0.985 99 A CB -1.576 17.422 19.000 -0.002 0.000 0.733 99 A HN 0.703 nan 8.150 nan 0.000 0.525 100 E N -1.638 118.563 120.200 0.002 0.000 2.786 100 E HA -0.359 3.991 4.350 0.000 0.000 0.237 100 E C 1.971 178.577 176.600 0.010 0.000 0.950 100 E CA 1.966 58.368 56.400 0.005 0.000 1.380 100 E CB -0.956 28.745 29.700 0.003 0.000 1.351 100 E HN 0.578 nan 8.360 nan 0.000 0.484 101 S N 0.292 115.998 115.700 0.010 0.000 2.172 101 S HA -0.139 4.331 4.470 0.000 0.000 0.183 101 S C 1.806 176.434 174.600 0.047 0.000 1.393 101 S CA 0.771 58.985 58.200 0.025 0.000 2.441 101 S CB -0.544 62.667 63.200 0.019 0.000 0.372 101 S HN 0.435 nan 8.310 nan 0.000 0.349 102 L N 1.237 122.500 121.223 0.066 0.000 2.443 102 L HA -0.361 3.979 4.340 0.000 0.000 0.228 102 L C 1.606 178.535 176.870 0.099 0.000 1.137 102 L CA 2.242 57.141 54.840 0.098 0.000 0.859 102 L CB -2.009 40.028 42.059 -0.036 0.000 0.949 102 L HN 0.480 nan 8.230 nan 0.000 0.449 103 Q N -0.151 119.676 119.800 0.045 0.000 0.806 103 Q HA -0.116 4.224 4.340 0.000 0.000 0.842 103 Q C 2.131 178.154 176.000 0.038 0.000 0.883 103 Q CA 1.444 57.268 55.803 0.036 0.000 0.881 103 Q CB -0.680 28.069 28.738 0.018 0.000 0.933 103 Q HN 0.675 nan 8.270 nan 0.000 0.215 104 A N 0.652 123.486 122.820 0.023 0.000 2.030 104 A HA -0.405 3.915 4.320 0.000 0.000 0.266 104 A C 1.786 179.380 177.584 0.016 0.000 2.529 104 A CA 2.752 54.798 52.037 0.015 0.000 0.955 104 A CB -1.606 17.400 19.000 0.011 0.000 0.765 104 A HN 0.640 nan 8.150 nan 0.000 0.502 105 Q N -2.310 117.501 119.800 0.018 0.000 0.806 105 Q HA -0.193 4.148 4.340 0.000 0.000 0.842 105 Q C 1.764 177.771 176.000 0.012 0.000 0.883 105 Q CA 1.630 57.432 55.803 -0.003 0.000 0.881 105 Q CB -0.429 28.307 28.738 -0.002 0.000 0.933 105 Q HN 0.797 nan 8.270 nan 0.000 0.215 106 H N -0.955 118.109 119.070 -0.010 0.000 2.456 106 H HA -0.280 4.276 4.556 0.000 0.000 0.288 106 H C 1.175 176.500 175.328 -0.005 0.000 1.130 106 H CA 1.774 57.818 56.048 -0.007 0.000 1.173 106 H CB -0.277 29.478 29.762 -0.012 0.000 1.350 106 H HN 0.632 nan 8.280 nan 0.000 0.498 107 G N -0.942 107.918 108.800 0.100 0.000 1.676 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.199 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.199 107 G C -0.298 174.627 174.900 0.041 0.000 1.990 107 G CA -0.209 44.922 45.100 0.053 0.000 1.393 107 G HN 0.368 nan 8.290 nan 0.000 0.449 108 L N 3.398 124.644 121.223 0.039 0.000 2.499 108 L HA 0.375 4.715 4.340 0.000 0.000 0.273 108 L C 1.175 178.054 176.870 0.016 0.000 1.195 108 L CA -0.682 54.172 54.840 0.022 0.000 0.882 108 L CB 0.403 42.472 42.059 0.017 0.000 1.133 108 L HN 0.569 nan 8.230 nan 0.000 0.483 109 K N 5.998 126.405 120.400 0.012 0.000 2.489 109 K HA 0.190 4.510 4.320 0.000 0.000 0.278 109 K C -1.091 175.513 176.600 0.007 0.000 1.000 109 K CA -0.092 56.200 56.287 0.009 0.000 1.012 109 K CB 1.218 33.722 32.500 0.008 0.000 0.903 109 K HN 0.687 nan 8.250 nan 0.000 0.485 110 L N 1.426 122.653 121.223 0.005 0.000 2.506 110 L HA 0.210 4.550 4.340 0.000 0.000 0.257 110 L C -0.357 176.516 176.870 0.004 0.000 0.964 110 L CA -0.839 54.004 54.840 0.004 0.000 0.836 110 L CB 2.244 44.303 42.059 -0.000 0.000 1.384 110 L HN 0.728 nan 8.230 nan 0.000 0.410 111 D N 1.420 121.824 120.400 0.007 0.000 2.126 111 D HA 0.063 4.703 4.640 0.000 0.000 0.240 111 D C 0.233 176.534 176.300 0.001 0.000 1.316 111 D CA 0.607 54.611 54.000 0.006 0.000 0.945 111 D CB 0.592 41.398 40.800 0.010 0.000 1.301 111 D HN 0.536 nan 8.370 nan 0.000 0.537 112 K N -0.375 120.026 120.400 0.001 0.000 2.618 112 K HA 0.142 4.462 4.320 0.000 0.000 0.205 112 K C 0.920 177.519 176.600 -0.002 0.000 1.445 112 K CA -0.129 56.156 56.287 -0.002 0.000 1.034 112 K CB 0.257 32.755 32.500 -0.002 0.000 1.209 112 K HN 0.170 nan 8.250 nan 0.000 0.627 113 R N 1.310 121.811 120.500 0.000 0.000 2.254 113 R HA 0.196 4.536 4.340 0.000 0.000 0.195 113 R C 1.040 177.339 176.300 -0.001 0.000 0.957 113 R CA 0.101 56.201 56.100 -0.000 0.000 1.024 113 R CB 0.104 30.404 30.300 0.001 0.000 0.952 113 R HN 0.088 nan 8.270 nan 0.000 0.484 114 K N 1.548 121.948 120.400 -0.000 0.000 2.353 114 K HA 0.079 4.399 4.320 0.000 0.000 0.191 114 K C 1.077 177.675 176.600 -0.003 0.000 1.102 114 K CA -0.252 56.035 56.287 0.000 0.000 1.131 114 K CB -0.609 31.894 32.500 0.004 0.000 1.566 114 K HN -0.056 nan 8.250 nan 0.000 0.490 115 I N 2.366 122.933 120.570 -0.004 0.000 2.749 115 I HA -0.272 3.898 4.170 0.000 0.000 0.127 115 I C -0.215 175.898 176.117 -0.006 0.000 0.884 115 I CA 0.650 61.946 61.300 -0.007 0.000 2.784 115 I CB -0.632 37.361 38.000 -0.012 0.000 0.569 115 I HN 0.362 nan 8.210 nan 0.000 0.352 116 E N 7.503 127.700 120.200 -0.005 0.000 1.865 116 E HA 0.375 4.725 4.350 0.000 0.000 0.269 116 E C -0.598 175.999 176.600 -0.005 0.000 1.177 116 E CA -0.165 56.233 56.400 -0.004 0.000 0.932 116 E CB 0.405 30.103 29.700 -0.003 0.000 1.066 116 E HN 0.346 nan 8.360 nan 0.000 0.405 117 L N 2.227 123.447 121.223 -0.005 0.000 2.298 117 L HA 0.320 4.660 4.340 0.000 0.000 0.284 117 L C 1.174 178.042 176.870 -0.004 0.000 1.013 117 L CA -0.457 54.379 54.840 -0.006 0.000 0.824 117 L CB 1.414 43.468 42.059 -0.007 0.000 1.221 117 L HN 0.563 nan 8.230 nan 0.000 0.418 118 A N 3.034 125.852 122.820 -0.003 0.000 1.865 118 A HA -0.126 4.194 4.320 0.000 0.000 0.217 118 A C 0.702 178.284 177.584 -0.002 0.000 1.191 118 A CA 2.037 54.072 52.037 -0.002 0.000 0.623 118 A CB -0.164 18.835 19.000 -0.002 0.000 0.826 118 A HN 0.849 nan 8.150 nan 0.000 0.444 119 D N -3.314 117.084 120.400 -0.003 0.000 3.236 119 D HA 0.441 5.081 4.640 0.000 0.000 0.325 119 D C -0.634 175.664 176.300 -0.005 0.000 1.352 119 D CA 0.142 54.141 54.000 -0.003 0.000 0.979 119 D CB 0.520 41.319 40.800 -0.002 0.000 1.410 119 D HN 0.375 nan 8.370 nan 0.000 0.588 120 A N 0.914 123.731 122.820 -0.004 0.000 2.666 120 A HA 0.484 4.804 4.320 0.000 0.000 0.312 120 A C 0.812 178.391 177.584 -0.008 0.000 1.471 120 A CA -0.477 51.557 52.037 -0.006 0.000 1.134 120 A CB -1.259 17.739 19.000 -0.002 0.000 1.129 120 A HN 0.402 nan 8.150 nan 0.000 0.539 121 I N 0.909 121.472 120.570 -0.011 0.000 1.986 121 I HA -0.166 4.004 4.170 0.000 0.000 0.152 121 I C 2.111 178.217 176.117 -0.018 0.000 1.459 121 I CA 1.615 62.906 61.300 -0.014 0.000 0.615 121 I CB -0.199 37.791 38.000 -0.016 0.000 1.899 121 I HN 0.884 nan 8.210 nan 0.000 1.154 122 R N -2.925 117.560 120.500 -0.025 0.000 1.507 122 R HA 0.001 4.341 4.340 0.000 0.000 0.044 122 R C 1.283 177.558 176.300 -0.042 0.000 0.803 122 R CA 0.627 56.705 56.100 -0.036 0.000 3.420 122 R CB -1.328 28.949 30.300 -0.037 0.000 0.729 122 R HN 0.545 nan 8.270 nan 0.000 0.578 123 A N 2.384 125.187 122.820 -0.029 0.000 2.309 123 A HA 0.060 4.380 4.320 0.000 0.000 0.210 123 A C 0.931 178.504 177.584 -0.019 0.000 1.216 123 A CA 1.279 53.303 52.037 -0.023 0.000 0.731 123 A CB -0.801 18.194 19.000 -0.007 0.000 0.762 123 A HN 0.420 nan 8.150 nan 0.000 0.497 124 L N -4.132 117.074 121.223 -0.029 0.000 0.631 124 L HA -0.010 4.330 4.340 0.000 0.000 0.356 124 L C 0.773 177.637 176.870 -0.008 0.000 1.053 124 L CA 1.709 56.533 54.840 -0.027 0.000 1.222 124 L CB -1.081 40.960 42.059 -0.031 0.000 0.053 124 L HN 2.302 nan 8.230 nan 0.000 0.105 125 G N 0.270 109.059 108.800 -0.017 0.000 2.564 125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 125 G C -0.421 174.452 174.900 -0.044 0.000 1.242 125 G CA 0.423 45.519 45.100 -0.008 0.000 0.951 125 G HN 1.528 nan 8.290 nan 0.000 0.564 126 Y N 2.011 122.350 120.300 0.065 0.000 2.531 126 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 126 Y C 0.874 176.793 175.900 0.031 0.000 1.024 126 Y CA 1.068 59.206 58.100 0.063 0.000 1.306 126 Y CB 1.010 39.498 38.460 0.047 0.000 1.149 126 Y HN 0.516 nan 8.280 nan 0.000 0.527 127 T N 3.766 118.392 114.554 0.120 0.000 3.422 127 T HA 0.082 4.432 4.350 0.000 0.000 0.327 127 T C -0.734 173.993 174.700 0.045 0.000 0.840 127 T CA -1.301 60.842 62.100 0.072 0.000 1.126 127 T CB -0.186 68.703 68.868 0.035 0.000 1.008 127 T HN 0.597 nan 8.240 nan 0.000 0.485 128 N N 1.470 120.207 118.700 0.061 0.000 2.344 128 N HA 0.234 4.974 4.740 0.000 0.000 0.236 128 N C -0.537 174.983 175.510 0.016 0.000 1.279 128 N CA -0.298 52.776 53.050 0.040 0.000 0.882 128 N CB 0.543 39.059 38.487 0.049 0.000 1.110 128 N HN 0.287 nan 8.380 nan 0.000 0.436 129 V N 0.947 120.864 119.914 0.004 0.000 2.462 129 V HA 0.305 4.425 4.120 0.000 0.000 0.288 129 V C -2.367 173.725 176.094 -0.003 0.000 1.020 129 V CA -1.358 60.940 62.300 -0.004 0.000 0.857 129 V CB 1.682 33.495 31.823 -0.015 0.000 1.013 129 V HN 0.728 nan 8.190 nan 0.000 0.431 130 P HA 0.046 nan 4.420 nan 0.000 0.262 130 P C -0.150 177.149 177.300 -0.001 0.000 1.455 130 P CA 0.342 63.443 63.100 0.001 0.000 1.217 130 P CB 0.391 32.093 31.700 0.003 0.000 1.625 131 V N 5.271 125.184 119.914 -0.003 0.000 2.408 131 V HA 0.074 4.194 4.120 0.000 0.000 0.267 131 V C 1.052 177.147 176.094 0.003 0.000 1.047 131 V CA -0.350 61.948 62.300 -0.004 0.000 0.937 131 V CB 0.200 32.017 31.823 -0.010 0.000 0.999 131 V HN 0.330 nan 8.190 nan 0.000 0.472 132 K N 5.785 126.187 120.400 0.003 0.000 2.294 132 K HA 0.252 4.572 4.320 0.000 0.000 0.288 132 K C 0.338 176.948 176.600 0.016 0.000 1.072 132 K CA -0.046 56.244 56.287 0.006 0.000 0.960 132 K CB 0.426 32.925 32.500 -0.002 0.000 1.043 132 K HN 0.536 nan 8.250 nan 0.000 0.455 133 L N 0.877 122.120 121.223 0.033 0.000 2.121 133 L HA 0.060 4.400 4.340 0.000 0.000 0.200 133 L C 0.797 177.732 176.870 0.108 0.000 1.132 133 L CA 0.530 55.405 54.840 0.057 0.000 0.782 133 L CB -0.171 41.920 42.059 0.055 0.000 0.940 133 L HN 0.581 nan 8.230 nan 0.000 0.458 134 H N 0.094 119.162 119.070 -0.002 0.000 2.457 134 H HA 0.216 4.772 4.556 0.000 0.000 0.335 134 H C -1.882 173.446 175.328 -0.001 0.000 1.115 134 H CA -2.309 53.739 56.048 -0.001 0.000 1.219 134 H CB 1.622 31.384 29.762 -0.001 0.000 1.471 134 H HN -0.195 nan 8.280 nan 0.000 0.491 135 P HA -0.280 nan 4.420 nan 0.000 0.225 135 P C 0.066 177.267 177.300 -0.166 0.000 1.154 135 P CA 1.940 64.854 63.100 -0.311 0.000 0.885 135 P CB 0.467 31.903 31.700 -0.439 0.000 0.785 136 E N -2.065 118.054 120.200 -0.134 0.000 2.364 136 E HA 0.092 4.442 4.350 0.000 0.000 0.203 136 E C 0.489 177.097 176.600 0.014 0.000 0.888 136 E CA 0.066 56.446 56.400 -0.034 0.000 0.989 136 E CB -0.097 29.599 29.700 -0.006 0.000 0.985 136 E HN 0.160 nan 8.360 nan 0.000 0.499 137 V N -0.203 119.747 119.914 0.061 0.000 2.540 137 V HA 0.791 4.911 4.120 0.000 0.000 0.302 137 V C 0.068 176.211 176.094 0.082 0.000 1.035 137 V CA -0.238 62.105 62.300 0.071 0.000 0.873 137 V CB 1.467 33.341 31.823 0.085 0.000 0.992 137 V HN 0.233 nan 8.190 nan 0.000 0.428 138 T N 1.332 115.915 114.554 0.047 0.000 2.412 138 T HA 0.917 5.267 4.350 0.000 0.000 0.202 138 T C 0.284 175.001 174.700 0.028 0.000 0.848 138 T CA -0.337 61.787 62.100 0.040 0.000 1.196 138 T CB 1.295 70.177 68.868 0.022 0.000 2.323 138 T HN 2.201 nan 8.240 nan 0.000 0.482 139 A N 1.001 123.831 122.820 0.016 0.000 2.599 139 A HA 0.546 4.866 4.320 0.000 0.000 0.300 139 A C -0.278 177.308 177.584 0.003 0.000 1.151 139 A CA -0.635 51.407 52.037 0.009 0.000 0.883 139 A CB 0.209 19.211 19.000 0.004 0.000 1.480 139 A HN 0.586 nan 8.150 nan 0.000 0.401 140 T N 4.132 118.690 114.554 0.006 0.000 3.781 140 T HA 0.237 4.587 4.350 0.000 0.000 0.286 140 T C 0.532 175.237 174.700 0.008 0.000 1.277 140 T CA 0.199 62.303 62.100 0.006 0.000 1.136 140 T CB -0.673 68.201 68.868 0.009 0.000 1.202 140 T HN 0.601 nan 8.240 nan 0.000 0.884 141 L N 2.679 123.902 121.223 -0.000 0.000 2.479 141 L HA 0.533 4.873 4.340 0.000 0.000 0.249 141 L C 0.435 177.310 176.870 0.009 0.000 1.178 141 L CA -0.507 54.332 54.840 -0.002 0.000 0.811 141 L CB 0.771 42.814 42.059 -0.026 0.000 1.187 141 L HN 0.434 nan 8.230 nan 0.000 0.480 142 K N 1.113 121.527 120.400 0.023 0.000 2.118 142 K HA 0.584 4.904 4.320 0.000 0.000 0.267 142 K C -1.339 175.255 176.600 -0.009 0.000 0.991 142 K CA -0.829 55.493 56.287 0.059 0.000 0.916 142 K CB 1.670 34.259 32.500 0.148 0.000 1.041 142 K HN 0.334 nan 8.250 nan 0.000 0.455 143 V N 3.645 123.544 119.914 -0.026 0.000 2.462 143 V HA 0.124 4.244 4.120 0.000 0.000 0.288 143 V C -0.801 175.167 176.094 -0.211 0.000 1.020 143 V CA -0.819 61.391 62.300 -0.150 0.000 0.857 143 V CB 1.002 32.757 31.823 -0.112 0.000 1.013 143 V HN 0.966 nan 8.190 nan 0.000 0.431 144 H N 4.588 123.451 119.070 -0.345 0.000 2.673 144 H HA 0.682 5.238 4.556 0.000 0.000 0.293 144 H C -0.562 174.588 175.328 -0.295 0.000 1.065 144 H CA -0.598 55.111 56.048 -0.565 0.000 1.236 144 H CB 1.230 30.298 29.762 -1.158 0.000 1.389 144 H HN 0.306 nan 8.280 nan 0.000 0.481 145 V N 3.024 122.843 119.914 -0.157 0.000 4.410 145 V HA 0.348 4.468 4.120 0.000 0.000 0.268 145 V C 0.858 176.935 176.094 -0.030 0.000 1.081 145 V CA 0.264 62.505 62.300 -0.097 0.000 0.733 145 V CB 0.988 32.766 31.823 -0.075 0.000 1.170 145 V HN 1.053 nan 8.190 nan 0.000 0.374 146 T N -0.754 113.788 114.554 -0.021 0.000 3.137 146 T HA -0.034 4.316 4.350 0.000 0.000 0.396 146 T C -0.860 173.840 174.700 -0.001 0.000 1.675 146 T CA -0.513 61.586 62.100 -0.002 0.000 0.999 146 T CB -0.124 68.758 68.868 0.022 0.000 1.779 146 T HN 0.731 nan 8.240 nan 0.000 0.485 147 E N 2.900 123.098 120.200 -0.003 0.000 2.545 147 E HA 0.078 4.428 4.350 0.000 0.000 0.271 147 E C 1.230 177.845 176.600 0.025 0.000 1.508 147 E CA -0.005 56.399 56.400 0.007 0.000 1.774 147 E CB -0.004 29.690 29.700 -0.010 0.000 1.460 147 E HN 0.664 nan 8.360 nan 0.000 0.449 148 Q N 0.652 120.467 119.800 0.024 0.000 2.337 148 Q HA -0.361 3.979 4.340 0.000 0.000 0.214 148 Q C 0.276 176.295 176.000 0.031 0.000 1.024 148 Q CA 2.072 57.891 55.803 0.028 0.000 1.017 148 Q CB -1.241 27.514 28.738 0.027 0.000 1.005 148 Q HN 0.441 nan 8.270 nan 0.000 0.445 149 K N 0.000 120.422 120.400 0.037 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.316 56.287 0.047 0.000 0.838 149 K CB 0.000 32.522 32.500 0.037 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543