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 2p38_1_B DATA FIRST_RESID 5 DATA SEQUENCE LRVRRASSWE LDLILKEAEK YGELLHEFFC VVEGKYRDVY AVNEEVWKII DATA SEQUENCE EDINMRPYSL GTFVGTIRVD ENLVEKFYPN LEFFSLIKLE KNYVILGPKA DATA SEQUENCE SFLFTTGKDA PKEAVREIKW QGSKRVVVLN DLGDIIGIGL INPKSDRRFI DATA SEQUENCE KNLKD 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.867 176.870 -0.005 0.000 1.165 5 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 5 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 6 R N 0.878 121.381 120.500 0.006 0.000 2.340 6 R HA 0.833 5.173 4.340 -0.001 0.000 0.300 6 R C -0.364 175.944 176.300 0.015 0.000 1.069 6 R CA 0.139 56.244 56.100 0.008 0.000 0.984 6 R CB 1.068 31.376 30.300 0.015 0.000 1.003 6 R HN 2.052 nan 8.270 nan 0.000 0.459 7 V N 4.195 124.110 119.914 0.000 0.000 2.531 7 V HA 0.721 4.841 4.120 -0.001 0.000 0.301 7 V C -0.232 175.859 176.094 -0.004 0.000 1.034 7 V CA -0.753 61.546 62.300 -0.002 0.000 0.865 7 V CB 1.363 33.163 31.823 -0.039 0.000 0.995 7 V HN 1.102 nan 8.190 nan 0.000 0.424 8 R N 2.867 123.379 120.500 0.021 0.000 2.781 8 R HA 0.808 5.147 4.340 -0.001 0.000 0.269 8 R C -1.052 175.262 176.300 0.023 0.000 1.025 8 R CA -1.404 54.694 56.100 -0.004 0.000 0.914 8 R CB 1.409 31.717 30.300 0.014 0.000 1.236 8 R HN 0.478 nan 8.270 nan 0.000 0.465 9 R N 0.654 121.118 120.500 -0.060 0.000 2.734 9 R HA 0.325 4.665 4.340 -0.001 0.000 0.266 9 R C 0.081 176.494 176.300 0.188 0.000 1.044 9 R CA 0.261 56.375 56.100 0.024 0.000 1.128 9 R CB 0.059 30.205 30.300 -0.256 0.000 1.010 9 R HN 0.731 nan 8.270 nan 0.000 0.461 10 A N 1.831 124.854 122.820 0.339 0.000 2.462 10 A HA 0.271 4.590 4.320 -0.001 0.000 0.243 10 A C 0.255 177.981 177.584 0.237 0.000 1.076 10 A CA -0.256 51.942 52.037 0.269 0.000 0.773 10 A CB 0.042 19.210 19.000 0.279 0.000 1.010 10 A HN 0.827 nan 8.150 nan 0.000 0.493 11 S N 1.535 117.346 115.700 0.185 0.000 2.608 11 S HA 0.185 4.655 4.470 -0.001 0.000 0.261 11 S C 1.395 176.101 174.600 0.176 0.000 1.314 11 S CA 0.182 58.494 58.200 0.187 0.000 0.992 11 S CB 1.009 64.333 63.200 0.206 0.000 0.935 11 S HN 1.175 nan 8.310 nan 0.000 0.564 12 S N 0.499 116.305 115.700 0.177 0.000 2.380 12 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 12 S C 1.419 176.116 174.600 0.161 0.000 1.043 12 S CA 1.694 59.985 58.200 0.150 0.000 1.038 12 S CB -0.764 62.523 63.200 0.144 0.000 0.872 12 S HN 0.864 nan 8.310 nan 0.000 0.456 13 W N 1.438 122.751 121.300 0.021 0.000 2.381 13 W HA -0.081 4.578 4.660 -0.002 0.000 0.301 13 W C 1.811 178.322 176.519 -0.013 0.000 1.205 13 W CA 1.334 58.682 57.345 0.005 0.000 1.285 13 W CB -0.407 29.062 29.460 0.016 0.000 1.133 13 W HN 0.441 nan 8.180 nan 0.000 0.521 14 E N 0.472 120.654 120.200 -0.030 0.000 2.077 14 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 14 E C 2.139 178.558 176.600 -0.302 0.000 0.989 14 E CA 1.346 57.623 56.400 -0.205 0.000 0.800 14 E CB -0.396 29.303 29.700 -0.002 0.000 0.746 14 E HN 0.069 nan 8.360 nan 0.000 0.452 15 L N 1.490 122.611 121.223 -0.170 0.000 2.079 15 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 15 L C 1.633 178.343 176.870 -0.266 0.000 1.081 15 L CA 1.743 56.460 54.840 -0.205 0.000 0.752 15 L CB -0.599 41.429 42.059 -0.052 0.000 0.896 15 L HN 0.090 nan 8.230 nan 0.000 0.433 16 D N -0.988 119.263 120.400 -0.249 0.000 2.144 16 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 16 D C 2.410 178.475 176.300 -0.391 0.000 0.978 16 D CA 0.910 54.747 54.000 -0.272 0.000 0.833 16 D CB 0.027 40.699 40.800 -0.214 0.000 0.961 16 D HN 0.280 nan 8.370 nan 0.000 0.470 17 L N 0.271 121.155 121.223 -0.565 0.000 2.093 17 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 17 L C 2.426 179.060 176.870 -0.394 0.000 1.085 17 L CA 0.601 55.127 54.840 -0.525 0.000 0.755 17 L CB -0.166 41.550 42.059 -0.571 0.000 0.904 17 L HN 0.010 nan 8.230 nan 0.000 0.435 18 I N -0.734 119.496 120.570 -0.567 0.000 2.233 18 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 18 I C 2.427 178.334 176.117 -0.349 0.000 1.093 18 I CA 0.900 61.714 61.300 -0.811 0.000 1.380 18 I CB -0.174 37.094 38.000 -1.221 0.000 1.067 18 I HN 0.173 nan 8.210 nan 0.000 0.413 19 L N 1.222 122.279 121.223 -0.276 0.000 2.042 19 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 19 L C 2.495 179.317 176.870 -0.080 0.000 1.076 19 L CA 1.888 56.653 54.840 -0.126 0.000 0.749 19 L CB -0.665 41.318 42.059 -0.127 0.000 0.893 19 L HN 0.119 nan 8.230 nan 0.000 0.432 20 K N -0.583 119.740 120.400 -0.128 0.000 2.032 20 K HA -0.294 4.026 4.320 -0.001 0.000 0.209 20 K C 2.124 178.694 176.600 -0.050 0.000 1.048 20 K CA 2.004 58.228 56.287 -0.106 0.000 0.927 20 K CB -0.130 32.279 32.500 -0.152 0.000 0.712 20 K HN 0.378 nan 8.250 nan 0.000 0.441 21 E N 0.305 120.502 120.200 -0.006 0.000 2.051 21 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 21 E C 1.679 178.447 176.600 0.280 0.000 0.991 21 E CA 1.589 58.057 56.400 0.113 0.000 0.799 21 E CB -0.255 29.531 29.700 0.143 0.000 0.748 21 E HN 0.399 nan 8.360 nan 0.000 0.449 22 A N 0.701 123.713 122.820 0.319 0.000 1.933 22 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 22 A C 1.952 179.654 177.584 0.198 0.000 1.175 22 A CA 1.644 53.879 52.037 0.331 0.000 0.628 22 A CB -0.543 18.561 19.000 0.175 0.000 0.814 22 A HN 0.336 nan 8.150 nan 0.000 0.444 23 E N -0.210 120.031 120.200 0.067 0.000 2.478 23 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 23 E C 1.546 178.090 176.600 -0.094 0.000 1.046 23 E CA 0.490 56.885 56.400 -0.008 0.000 0.870 23 E CB -0.067 29.611 29.700 -0.038 0.000 0.818 23 E HN 0.598 nan 8.360 nan 0.000 0.527 24 K N -0.253 120.033 120.400 -0.191 0.000 2.280 24 K HA -0.141 4.178 4.320 -0.001 0.000 0.202 24 K C 0.986 177.213 176.600 -0.623 0.000 1.047 24 K CA 1.182 57.169 56.287 -0.499 0.000 0.942 24 K CB 0.084 32.108 32.500 -0.794 0.000 0.739 24 K HN 0.267 nan 8.250 nan 0.000 0.457 25 Y N -1.372 118.979 120.300 0.086 0.000 2.526 25 Y HA 0.224 4.774 4.550 0.000 0.000 0.265 25 Y C 1.214 177.173 175.900 0.098 0.000 1.092 25 Y CA -0.099 58.079 58.100 0.129 0.000 1.277 25 Y CB 1.518 40.120 38.460 0.237 0.000 1.228 25 Y HN 0.100 nan 8.280 nan 0.000 0.507 26 G N 0.019 108.925 108.800 0.176 0.000 2.513 26 G HA2 0.042 4.002 3.960 -0.001 0.000 0.182 26 G HA3 0.042 4.002 3.960 -0.001 0.000 0.182 26 G C -1.644 173.287 174.900 0.053 0.000 1.190 26 G CA -0.880 44.281 45.100 0.102 0.000 0.987 26 G HN -0.074 nan 8.290 nan 0.000 0.479 27 E N 0.185 120.402 120.200 0.029 0.000 2.156 27 E HA 0.516 4.865 4.350 -0.001 0.000 0.279 27 E C -0.877 175.713 176.600 -0.018 0.000 0.965 27 E CA -0.767 55.631 56.400 -0.002 0.000 0.789 27 E CB 1.495 31.189 29.700 -0.011 0.000 1.098 27 E HN 0.434 nan 8.360 nan 0.000 0.397 28 L N 6.111 127.318 121.223 -0.026 0.000 2.433 28 L HA 0.089 4.428 4.340 -0.001 0.000 0.275 28 L C 0.188 177.034 176.870 -0.039 0.000 1.128 28 L CA 0.585 55.400 54.840 -0.041 0.000 0.875 28 L CB 0.409 42.465 42.059 -0.005 0.000 1.171 28 L HN 0.826 nan 8.230 nan 0.000 0.463 29 L N 3.945 125.145 121.223 -0.038 0.000 2.446 29 L HA 0.123 4.462 4.340 -0.001 0.000 0.219 29 L C 0.139 176.990 176.870 -0.031 0.000 1.116 29 L CA -0.053 54.766 54.840 -0.035 0.000 0.844 29 L CB -0.287 41.758 42.059 -0.023 0.000 0.970 29 L HN 0.656 nan 8.230 nan 0.000 0.457 30 H N -0.409 118.599 119.070 -0.104 0.000 2.459 30 H HA 0.164 4.720 4.556 -0.000 0.000 0.332 30 H C 0.547 175.742 175.328 -0.223 0.000 1.094 30 H CA -0.166 55.780 56.048 -0.171 0.000 1.224 30 H CB 1.442 31.091 29.762 -0.189 0.000 1.449 30 H HN -0.056 nan 8.280 nan 0.000 0.484 31 E N 3.187 122.764 120.200 -1.039 0.000 2.251 31 E HA 0.091 4.441 4.350 -0.001 0.000 0.194 31 E C -0.576 175.347 176.600 -1.129 0.000 0.964 31 E CA 0.037 55.805 56.400 -1.054 0.000 0.868 31 E CB 0.491 29.258 29.700 -1.555 0.000 0.828 31 E HN 0.430 nan 8.360 nan 0.000 0.481 32 F N 0.214 119.569 119.950 -0.991 0.000 2.444 32 F HA 0.428 4.955 4.527 0.000 0.000 0.342 32 F C -0.513 174.994 175.800 -0.489 0.000 1.121 32 F CA -0.895 56.706 58.000 -0.665 0.000 0.997 32 F CB 0.963 39.639 39.000 -0.539 0.000 1.130 32 F HN -0.210 nan 8.300 nan 0.000 0.454 33 F N 1.455 121.640 119.950 0.392 0.000 2.588 33 F HA 0.631 5.157 4.527 -0.001 0.000 0.310 33 F C -0.366 175.708 175.800 0.457 0.000 1.082 33 F CA -0.943 57.289 58.000 0.386 0.000 0.929 33 F CB 1.638 40.752 39.000 0.190 0.000 1.254 33 F HN 0.357 nan 8.300 nan 0.000 0.455 34 C N 1.363 120.998 119.300 0.559 0.000 2.595 34 C HA 0.898 5.358 4.460 -0.001 0.000 0.338 34 C C -0.529 174.698 174.990 0.396 0.000 1.219 34 C CA -0.838 58.417 59.018 0.395 0.000 1.811 34 C CB 2.069 29.964 27.740 0.258 0.000 2.313 34 C HN 0.562 nan 8.230 nan 0.000 0.499 35 V N 1.881 121.965 119.914 0.283 0.000 2.656 35 V HA 0.505 4.625 4.120 -0.001 0.000 0.307 35 V C -0.659 175.566 176.094 0.218 0.000 1.051 35 V CA -0.406 62.065 62.300 0.285 0.000 0.893 35 V CB 1.923 33.878 31.823 0.221 0.000 0.999 35 V HN 0.656 nan 8.190 nan 0.000 0.426 36 V N 4.289 124.366 119.914 0.272 0.000 2.328 36 V HA 0.320 4.439 4.120 -0.001 0.000 0.278 36 V C 0.223 176.424 176.094 0.178 0.000 1.021 36 V CA -0.673 61.733 62.300 0.177 0.000 0.838 36 V CB 1.334 33.262 31.823 0.174 0.000 0.999 36 V HN 0.941 nan 8.190 nan 0.000 0.447 37 E N 4.406 124.677 120.200 0.118 0.000 1.858 37 E HA 0.366 4.715 4.350 -0.001 0.000 0.267 37 E C 0.657 177.300 176.600 0.071 0.000 1.215 37 E CA -0.055 56.404 56.400 0.099 0.000 0.952 37 E CB 1.012 30.754 29.700 0.070 0.000 1.058 37 E HN 0.770 nan 8.360 nan 0.000 0.407 38 G N 1.731 110.583 108.800 0.088 0.000 3.019 38 G HA2 0.265 4.224 3.960 -0.001 0.000 0.152 38 G HA3 0.265 4.224 3.960 -0.001 0.000 0.152 38 G C 1.227 176.129 174.900 0.003 0.000 1.320 38 G CA 0.202 45.332 45.100 0.051 0.000 1.013 38 G HN 0.406 nan 8.290 nan 0.000 0.593 39 K N -1.474 118.909 120.400 -0.028 0.000 2.074 39 K HA 0.045 4.364 4.320 -0.001 0.000 0.209 39 K C 0.740 177.106 176.600 -0.391 0.000 1.048 39 K CA 1.596 57.764 56.287 -0.199 0.000 0.926 39 K CB -0.884 31.516 32.500 -0.167 0.000 0.713 39 K HN 0.492 nan 8.250 nan 0.000 0.444 40 Y N -1.494 118.842 120.300 0.061 0.000 2.633 40 Y HA 0.496 5.046 4.550 -0.001 0.000 0.339 40 Y C 0.205 176.181 175.900 0.125 0.000 1.045 40 Y CA -1.294 56.858 58.100 0.087 0.000 1.098 40 Y CB 1.884 40.391 38.460 0.078 0.000 1.296 40 Y HN -0.042 nan 8.280 nan 0.000 0.494 41 R N 1.579 122.279 120.500 0.333 0.000 2.242 41 R HA 0.182 4.522 4.340 -0.001 0.000 0.334 41 R C -1.448 175.053 176.300 0.335 0.000 1.071 41 R CA -0.326 55.943 56.100 0.282 0.000 0.922 41 R CB 0.025 30.473 30.300 0.248 0.000 1.023 41 R HN 0.520 nan 8.270 nan 0.000 0.458 42 D N 2.057 122.685 120.400 0.380 0.000 2.177 42 D HA 0.198 4.838 4.640 -0.001 0.000 0.247 42 D C -0.444 176.172 176.300 0.527 0.000 1.063 42 D CA -0.331 53.976 54.000 0.512 0.000 0.867 42 D CB 1.989 43.137 40.800 0.580 0.000 1.168 42 D HN 0.064 nan 8.370 nan 0.000 0.445 43 V N 3.210 123.372 119.914 0.414 0.000 2.398 43 V HA 0.278 4.398 4.120 -0.001 0.000 0.286 43 V C -0.778 175.483 176.094 0.279 0.000 1.026 43 V CA -0.619 61.880 62.300 0.331 0.000 0.868 43 V CB 0.658 32.542 31.823 0.101 0.000 0.982 43 V HN 0.384 nan 8.190 nan 0.000 0.443 44 Y N 2.315 122.843 120.300 0.381 0.000 2.364 44 Y HA 0.674 5.224 4.550 -0.001 0.000 0.340 44 Y C 0.522 176.654 175.900 0.388 0.000 0.975 44 Y CA -0.697 57.621 58.100 0.363 0.000 1.089 44 Y CB 1.834 40.475 38.460 0.302 0.000 1.192 44 Y HN 0.705 nan 8.280 nan 0.000 0.454 45 A N 3.617 126.650 122.820 0.355 0.000 2.404 45 A HA 0.602 4.922 4.320 -0.001 0.000 0.273 45 A C -0.306 177.310 177.584 0.054 0.000 1.144 45 A CA -0.334 51.697 52.037 -0.011 0.000 0.806 45 A CB -0.392 18.449 19.000 -0.266 0.000 1.080 45 A HN 0.725 nan 8.150 nan 0.000 0.509 46 V N 1.229 121.245 119.914 0.170 0.000 3.001 46 V HA 0.741 4.861 4.120 -0.001 0.000 0.314 46 V C -0.206 176.056 176.094 0.280 0.000 1.099 46 V CA -1.028 61.405 62.300 0.222 0.000 0.989 46 V CB 1.749 33.732 31.823 0.267 0.000 1.040 46 V HN 1.008 nan 8.190 nan 0.000 0.434 47 N N 0.313 119.108 118.700 0.158 0.000 2.379 47 N HA 0.182 4.921 4.740 -0.001 0.000 0.260 47 N C 0.731 176.164 175.510 -0.129 0.000 1.254 47 N CA 0.234 53.346 53.050 0.103 0.000 0.958 47 N CB 0.538 39.055 38.487 0.050 0.000 1.208 47 N HN 0.929 nan 8.380 nan 0.000 0.532 48 E N -0.696 119.237 120.200 -0.445 0.000 2.110 48 E HA -0.307 4.042 4.350 -0.001 0.000 0.193 48 E C 1.345 177.741 176.600 -0.340 0.000 0.988 48 E CA 1.163 56.988 56.400 -0.958 0.000 0.804 48 E CB -0.016 29.125 29.700 -0.931 0.000 0.745 48 E HN 0.797 nan 8.360 nan 0.000 0.458 49 E N -0.235 119.863 120.200 -0.170 0.000 2.072 49 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 49 E C 2.038 178.620 176.600 -0.030 0.000 0.985 49 E CA 1.341 57.696 56.400 -0.075 0.000 0.801 49 E CB 0.128 29.798 29.700 -0.051 0.000 0.750 49 E HN 0.164 nan 8.360 nan 0.000 0.452 50 V N 0.209 120.118 119.914 -0.007 0.000 2.358 50 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 50 V C 1.916 178.039 176.094 0.048 0.000 1.047 50 V CA 1.863 64.176 62.300 0.023 0.000 1.035 50 V CB -0.715 31.137 31.823 0.049 0.000 0.658 50 V HN 0.519 nan 8.190 nan 0.000 0.452 51 W N 1.189 122.426 121.300 -0.105 0.000 2.325 51 W HA -0.230 4.429 4.660 -0.000 0.000 0.299 51 W C 2.465 178.946 176.519 -0.063 0.000 1.215 51 W CA 2.107 59.412 57.345 -0.066 0.000 1.244 51 W CB -0.022 29.360 29.460 -0.130 0.000 1.140 51 W HN 0.103 nan 8.180 nan 0.000 0.523 52 K N -0.482 119.960 120.400 0.070 0.000 2.062 52 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 52 K C 1.973 178.509 176.600 -0.106 0.000 1.051 52 K CA 1.606 57.882 56.287 -0.019 0.000 0.941 52 K CB -0.424 32.098 32.500 0.036 0.000 0.719 52 K HN 0.180 nan 8.250 nan 0.000 0.440 53 I N 0.491 121.015 120.570 -0.077 0.000 2.315 53 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 53 I C 1.995 178.053 176.117 -0.099 0.000 1.117 53 I CA 0.666 61.923 61.300 -0.072 0.000 1.404 53 I CB 0.019 37.992 38.000 -0.045 0.000 1.071 53 I HN 0.107 nan 8.210 nan 0.000 0.419 54 I N 1.029 121.518 120.570 -0.135 0.000 2.916 54 I HA -0.232 3.937 4.170 -0.001 0.000 0.267 54 I C 2.121 178.135 176.117 -0.171 0.000 1.263 54 I CA 1.257 62.474 61.300 -0.140 0.000 1.471 54 I CB -0.309 37.606 38.000 -0.142 0.000 1.089 54 I HN 0.154 nan 8.210 nan 0.000 0.468 55 E N 0.474 120.544 120.200 -0.217 0.000 2.038 55 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 55 E C 1.399 177.933 176.600 -0.111 0.000 1.000 55 E CA 1.911 58.199 56.400 -0.188 0.000 0.803 55 E CB 0.065 29.648 29.700 -0.195 0.000 0.750 55 E HN 0.482 nan 8.360 nan 0.000 0.448 56 D N -1.204 119.143 120.400 -0.088 0.000 2.366 56 D HA 0.137 4.776 4.640 -0.001 0.000 0.205 56 D C -0.091 176.181 176.300 -0.047 0.000 1.022 56 D CA 0.341 54.307 54.000 -0.058 0.000 0.868 56 D CB 1.025 41.797 40.800 -0.047 0.000 0.953 56 D HN 0.143 nan 8.370 nan 0.000 0.514 57 I N 0.810 121.349 120.570 -0.052 0.000 2.500 57 I HA 0.156 4.326 4.170 -0.001 0.000 0.286 57 I C 0.288 176.381 176.117 -0.040 0.000 1.063 57 I CA -0.543 60.734 61.300 -0.038 0.000 1.062 57 I CB 1.597 39.578 38.000 -0.031 0.000 1.223 57 I HN -0.142 nan 8.210 nan 0.000 0.435 58 N N 6.739 125.420 118.700 -0.031 0.000 2.407 58 N HA 0.554 5.294 4.740 -0.001 0.000 0.250 58 N C -0.440 175.061 175.510 -0.016 0.000 1.236 58 N CA 0.413 53.447 53.050 -0.026 0.000 0.879 58 N CB 0.538 39.013 38.487 -0.019 0.000 1.088 58 N HN 0.622 nan 8.380 nan 0.000 0.450 59 M N 0.397 119.987 119.600 -0.016 0.000 2.593 59 M HA 0.513 4.993 4.480 -0.001 0.000 0.290 59 M C -0.280 176.025 176.300 0.009 0.000 1.244 59 M CA -0.801 54.502 55.300 0.006 0.000 0.857 59 M CB 2.236 34.833 32.600 -0.005 0.000 1.738 59 M HN 0.498 nan 8.290 nan 0.000 0.461 60 R N 0.921 121.464 120.500 0.072 0.000 2.528 60 R HA 0.331 4.670 4.340 -0.001 0.000 0.271 60 R C -1.940 174.393 176.300 0.054 0.000 1.056 60 R CA -1.826 54.310 56.100 0.060 0.000 1.117 60 R CB 0.041 30.399 30.300 0.098 0.000 1.085 60 R HN 0.331 nan 8.270 nan 0.000 0.530 61 P HA -0.178 nan 4.420 nan 0.000 0.216 61 P C 1.016 178.359 177.300 0.072 0.000 1.150 61 P CA 1.519 64.505 63.100 -0.191 0.000 0.843 61 P CB -0.191 31.442 31.700 -0.112 0.000 0.787 62 Y N -2.281 118.002 120.300 -0.029 0.000 2.651 62 Y HA 0.060 4.609 4.550 -0.001 0.000 0.296 62 Y C 1.179 177.090 175.900 0.020 0.000 1.150 62 Y CA 0.229 58.344 58.100 0.025 0.000 1.348 62 Y CB -0.722 37.753 38.460 0.026 0.000 0.983 62 Y HN -0.144 nan 8.280 nan 0.000 0.555 63 S N 0.414 116.175 115.700 0.103 0.000 2.539 63 S HA 0.227 4.696 4.470 -0.001 0.000 0.221 63 S C 1.464 176.062 174.600 -0.004 0.000 0.987 63 S CA -0.295 57.870 58.200 -0.060 0.000 0.929 63 S CB 0.155 63.320 63.200 -0.059 0.000 0.832 63 S HN 0.434 nan 8.310 nan 0.000 0.492 64 L N 0.843 122.075 121.223 0.015 0.000 2.127 64 L HA 0.252 4.591 4.340 -0.001 0.000 0.203 64 L C 1.546 178.491 176.870 0.125 0.000 1.080 64 L CA 0.939 55.789 54.840 0.017 0.000 0.768 64 L CB -0.351 41.607 42.059 -0.168 0.000 0.924 64 L HN 0.534 nan 8.230 nan 0.000 0.444 65 G N -1.222 107.702 108.800 0.207 0.000 2.292 65 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.194 65 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.194 65 G C -0.906 174.203 174.900 0.347 0.000 1.329 65 G CA -0.466 44.770 45.100 0.227 0.000 1.100 65 G HN -0.132 nan 8.290 nan 0.000 0.470 66 T N 1.379 116.104 114.554 0.284 0.000 2.758 66 T HA 0.518 4.867 4.350 -0.001 0.000 0.285 66 T C -0.616 174.154 174.700 0.117 0.000 0.981 66 T CA -0.116 62.104 62.100 0.201 0.000 0.965 66 T CB 1.181 70.094 68.868 0.076 0.000 0.927 66 T HN 0.718 nan 8.240 nan 0.000 0.448 67 F N 5.462 125.285 119.950 -0.212 0.000 2.541 67 F HA 0.328 4.854 4.527 -0.000 0.000 0.378 67 F C 0.963 176.665 175.800 -0.164 0.000 1.068 67 F CA -0.562 57.080 58.000 -0.597 0.000 1.199 67 F CB 0.508 39.191 39.000 -0.529 0.000 1.091 67 F HN 0.321 nan 8.300 nan 0.000 0.555 68 V N 3.315 122.816 119.914 -0.690 0.000 3.432 68 V HA 0.772 4.891 4.120 -0.001 0.000 0.298 68 V C 0.542 176.359 176.094 -0.461 0.000 1.464 68 V CA 0.451 62.548 62.300 -0.337 0.000 1.046 68 V CB -0.323 31.643 31.823 0.239 0.000 0.887 68 V HN 1.317 nan 8.190 nan 0.000 0.441 69 G N -0.272 107.937 108.800 -0.986 0.000 2.340 69 G HA2 0.393 4.352 3.960 -0.001 0.000 0.282 69 G HA3 0.393 4.352 3.960 -0.001 0.000 0.282 69 G C -0.882 173.960 174.900 -0.097 0.000 1.312 69 G CA 0.063 44.791 45.100 -0.619 0.000 0.942 69 G HN 0.419 nan 8.290 nan 0.000 0.495 70 T N 0.219 114.771 114.554 -0.003 0.000 2.933 70 T HA 0.622 4.972 4.350 -0.001 0.000 0.305 70 T C -0.352 174.506 174.700 0.264 0.000 1.092 70 T CA -0.373 61.851 62.100 0.207 0.000 1.008 70 T CB 1.647 70.589 68.868 0.122 0.000 1.102 70 T HN 0.593 nan 8.240 nan 0.000 0.469 71 I N 3.329 124.091 120.570 0.320 0.000 2.331 71 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 71 I C 0.303 176.608 176.117 0.314 0.000 0.998 71 I CA -0.496 60.993 61.300 0.314 0.000 1.267 71 I CB 0.848 38.995 38.000 0.245 0.000 1.386 71 I HN 0.411 nan 8.210 nan 0.000 0.476 72 R N 4.300 125.015 120.500 0.358 0.000 2.799 72 R HA 0.655 4.994 4.340 -0.001 0.000 0.270 72 R C -1.509 174.993 176.300 0.337 0.000 1.010 72 R CA -1.036 55.257 56.100 0.322 0.000 0.916 72 R CB 1.885 32.224 30.300 0.064 0.000 1.228 72 R HN 0.188 nan 8.270 nan 0.000 0.469 73 V N 2.564 122.642 119.914 0.273 0.000 2.432 73 V HA 0.072 4.191 4.120 -0.001 0.000 0.275 73 V C 0.148 176.367 176.094 0.208 0.000 1.043 73 V CA -0.412 62.022 62.300 0.223 0.000 0.925 73 V CB 0.855 32.785 31.823 0.178 0.000 0.985 73 V HN 0.819 nan 8.190 nan 0.000 0.466 74 D N 4.708 125.231 120.400 0.204 0.000 2.398 74 D HA 0.216 4.856 4.640 -0.001 0.000 0.264 74 D C 1.333 177.704 176.300 0.118 0.000 1.263 74 D CA 0.271 54.382 54.000 0.185 0.000 1.037 74 D CB 0.563 41.467 40.800 0.173 0.000 1.101 74 D HN 0.443 nan 8.370 nan 0.000 0.551 75 E N -1.595 118.661 120.200 0.094 0.000 2.153 75 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 75 E C 1.901 178.537 176.600 0.060 0.000 0.988 75 E CA 1.870 58.310 56.400 0.067 0.000 0.811 75 E CB -1.781 27.951 29.700 0.055 0.000 0.746 75 E HN 0.722 nan 8.360 nan 0.000 0.466 76 N N -0.292 118.446 118.700 0.063 0.000 2.383 76 N HA 0.395 5.135 4.740 -0.001 0.000 0.192 76 N C 1.228 176.774 175.510 0.060 0.000 1.141 76 N CA 0.432 53.515 53.050 0.054 0.000 0.851 76 N CB -0.562 37.953 38.487 0.048 0.000 0.976 76 N HN 0.621 nan 8.380 nan 0.000 0.465 77 L N -1.331 119.936 121.223 0.072 0.000 3.717 77 L HA -0.140 4.200 4.340 -0.001 0.000 0.414 77 L C -0.770 176.155 176.870 0.093 0.000 1.228 77 L CA -0.235 54.652 54.840 0.078 0.000 0.918 77 L CB -2.285 39.809 42.059 0.057 0.000 1.865 77 L HN 0.273 nan 8.230 nan 0.000 0.922 78 V N 0.306 120.284 119.914 0.106 0.000 2.495 78 V HA 0.292 4.412 4.120 -0.001 0.000 0.298 78 V C 0.696 176.880 176.094 0.151 0.000 1.031 78 V CA -0.680 61.695 62.300 0.124 0.000 0.871 78 V CB 1.980 33.855 31.823 0.087 0.000 0.988 78 V HN 0.146 nan 8.190 nan 0.000 0.432 79 E N 3.536 123.871 120.200 0.225 0.000 2.344 79 E HA 0.534 4.884 4.350 -0.001 0.000 0.270 79 E C 0.005 176.663 176.600 0.096 0.000 1.021 79 E CA -0.220 56.328 56.400 0.246 0.000 0.887 79 E CB 0.937 30.916 29.700 0.465 0.000 0.997 79 E HN 0.697 nan 8.360 nan 0.000 0.429 80 K N 2.373 122.792 120.400 0.032 0.000 2.477 80 K HA 0.404 4.723 4.320 -0.001 0.000 0.255 80 K C -1.408 175.095 176.600 -0.160 0.000 0.952 80 K CA -0.838 55.335 56.287 -0.190 0.000 0.826 80 K CB 1.401 33.625 32.500 -0.459 0.000 1.331 80 K HN 0.439 nan 8.250 nan 0.000 0.437 81 F N 2.087 121.804 119.950 -0.388 0.000 2.411 81 F HA 0.630 5.157 4.527 -0.001 0.000 0.350 81 F C -1.029 174.502 175.800 -0.448 0.000 1.114 81 F CA -1.370 56.420 58.000 -0.349 0.000 1.135 81 F CB 0.651 39.386 39.000 -0.442 0.000 1.120 81 F HN 0.479 nan 8.300 nan 0.000 0.495 82 Y N 7.467 127.245 120.300 -0.869 0.000 2.491 82 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 82 Y C -2.177 172.972 175.900 -1.253 0.000 0.969 82 Y CA -2.662 54.963 58.100 -0.791 0.000 1.241 82 Y CB 0.337 38.551 38.460 -0.409 0.000 1.105 82 Y HN 0.447 nan 8.280 nan 0.000 0.503 83 P HA 0.081 nan 4.420 nan 0.000 0.277 83 P C -0.622 176.491 177.300 -0.311 0.000 1.240 83 P CA -0.367 62.132 63.100 -1.003 0.000 0.798 83 P CB 1.323 32.556 31.700 -0.777 0.000 0.979 84 N N 1.857 120.427 118.700 -0.216 0.000 2.448 84 N HA 0.081 4.821 4.740 -0.001 0.000 0.274 84 N C 0.873 176.502 175.510 0.197 0.000 1.239 84 N CA -0.657 52.378 53.050 -0.026 0.000 0.982 84 N CB -0.599 37.824 38.487 -0.107 0.000 1.199 84 N HN 0.092 nan 8.380 nan 0.000 0.576 85 L N -0.566 120.775 121.223 0.197 0.000 2.131 85 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 85 L C 2.081 179.127 176.870 0.293 0.000 1.092 85 L CA 1.723 56.732 54.840 0.280 0.000 0.759 85 L CB -1.234 40.894 42.059 0.115 0.000 0.903 85 L HN 0.840 nan 8.230 nan 0.000 0.435 86 E N -1.318 118.981 120.200 0.165 0.000 2.204 86 E HA -0.286 4.064 4.350 -0.001 0.000 0.195 86 E C 2.038 178.706 176.600 0.113 0.000 0.990 86 E CA 0.929 57.396 56.400 0.111 0.000 0.821 86 E CB -0.425 29.314 29.700 0.065 0.000 0.750 86 E HN 0.443 nan 8.360 nan 0.000 0.477 87 F N -0.074 119.849 119.950 -0.045 0.000 2.161 87 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 87 F C 1.381 177.055 175.800 -0.211 0.000 1.089 87 F CA 1.341 59.256 58.000 -0.142 0.000 1.282 87 F CB -0.389 38.442 39.000 -0.282 0.000 1.010 87 F HN 0.063 nan 8.300 nan 0.000 0.485 88 F N 0.244 120.158 119.950 -0.060 0.000 2.451 88 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 88 F C 2.768 178.456 175.800 -0.187 0.000 1.101 88 F CA 1.036 58.925 58.000 -0.186 0.000 1.436 88 F CB -1.212 37.701 39.000 -0.144 0.000 1.074 88 F HN 0.098 nan 8.300 nan 0.000 0.553 89 S N 0.170 115.866 115.700 -0.006 0.000 2.507 89 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 89 S C 1.511 176.048 174.600 -0.105 0.000 0.988 89 S CA 0.748 58.926 58.200 -0.037 0.000 0.944 89 S CB -0.776 62.416 63.200 -0.014 0.000 0.762 89 S HN 0.494 nan 8.310 nan 0.000 0.526 90 L N 0.582 121.670 121.223 -0.226 0.000 2.592 90 L HA 0.467 4.806 4.340 -0.001 0.000 0.227 90 L C 0.114 176.861 176.870 -0.205 0.000 1.127 90 L CA 0.065 54.774 54.840 -0.218 0.000 0.884 90 L CB -0.269 41.626 42.059 -0.274 0.000 1.065 90 L HN 0.303 nan 8.230 nan 0.000 0.457 91 I N 0.378 120.832 120.570 -0.194 0.000 2.433 91 I HA 0.185 4.355 4.170 -0.001 0.000 0.292 91 I C 0.208 176.299 176.117 -0.043 0.000 1.001 91 I CA -0.623 60.603 61.300 -0.122 0.000 1.119 91 I CB 2.112 40.050 38.000 -0.105 0.000 1.289 91 I HN -0.044 nan 8.210 nan 0.000 0.438 92 K N 6.643 127.030 120.400 -0.023 0.000 2.315 92 K HA 0.245 4.565 4.320 -0.001 0.000 0.291 92 K C -0.772 175.842 176.600 0.023 0.000 1.074 92 K CA -0.567 55.715 56.287 -0.009 0.000 0.936 92 K CB 0.526 33.021 32.500 -0.009 0.000 1.049 92 K HN 0.417 nan 8.250 nan 0.000 0.471 93 L N 4.391 125.621 121.223 0.012 0.000 2.367 93 L HA 0.129 4.469 4.340 -0.001 0.000 0.275 93 L C 0.153 177.072 176.870 0.081 0.000 1.129 93 L CA 1.011 55.885 54.840 0.057 0.000 0.839 93 L CB 0.918 42.956 42.059 -0.034 0.000 1.133 93 L HN 0.859 nan 8.230 nan 0.000 0.453 94 E N 3.223 123.545 120.200 0.204 0.000 2.505 94 E HA 0.150 4.500 4.350 -0.001 0.000 0.212 94 E C -0.715 176.091 176.600 0.343 0.000 0.825 94 E CA 0.011 56.544 56.400 0.221 0.000 1.333 94 E CB 0.758 30.527 29.700 0.114 0.000 1.319 94 E HN 0.692 nan 8.360 nan 0.000 0.658 95 K N -0.465 120.151 120.400 0.361 0.000 2.617 95 K HA 0.372 4.691 4.320 -0.001 0.000 0.293 95 K C -0.986 175.724 176.600 0.183 0.000 1.034 95 K CA -0.897 55.474 56.287 0.140 0.000 0.884 95 K CB 0.780 33.270 32.500 -0.016 0.000 1.541 95 K HN -0.246 nan 8.250 nan 0.000 0.409 96 N N 0.272 118.948 118.700 -0.041 0.000 2.696 96 N HA -0.201 4.539 4.740 -0.001 0.000 0.256 96 N C -1.625 174.065 175.510 0.301 0.000 1.031 96 N CA 1.657 54.747 53.050 0.066 0.000 0.730 96 N CB -1.463 36.991 38.487 -0.056 0.000 0.894 96 N HN 0.655 nan 8.380 nan 0.000 0.544 97 Y N -2.999 117.413 120.300 0.186 0.000 2.588 97 Y HA 0.784 5.334 4.550 -0.001 0.000 0.343 97 Y C -0.437 175.517 175.900 0.091 0.000 1.065 97 Y CA -1.362 56.805 58.100 0.111 0.000 1.038 97 Y CB 0.949 39.449 38.460 0.067 0.000 1.297 97 Y HN -0.028 nan 8.280 nan 0.000 0.467 98 V N 0.272 120.338 119.914 0.253 0.000 3.001 98 V HA 0.752 4.871 4.120 -0.001 0.000 0.314 98 V C -0.921 175.281 176.094 0.180 0.000 1.099 98 V CA -1.273 61.129 62.300 0.170 0.000 0.989 98 V CB 2.053 33.920 31.823 0.074 0.000 1.040 98 V HN 0.878 nan 8.190 nan 0.000 0.434 99 I N 3.019 123.675 120.570 0.142 0.000 2.465 99 I HA 0.525 4.694 4.170 -0.001 0.000 0.291 99 I C -0.640 175.494 176.117 0.027 0.000 1.014 99 I CA -0.517 60.828 61.300 0.075 0.000 1.093 99 I CB 1.901 39.961 38.000 0.100 0.000 1.267 99 I HN 0.468 nan 8.210 nan 0.000 0.431 100 L N 4.498 125.712 121.223 -0.015 0.000 2.334 100 L HA 0.637 4.977 4.340 -0.001 0.000 0.272 100 L C 0.861 177.737 176.870 0.011 0.000 1.020 100 L CA -0.823 54.011 54.840 -0.011 0.000 0.812 100 L CB 1.503 43.532 42.059 -0.051 0.000 1.264 100 L HN 0.624 nan 8.230 nan 0.000 0.439 101 G N 0.790 109.604 108.800 0.024 0.000 2.664 101 G HA2 0.176 4.136 3.960 -0.001 0.000 0.242 101 G HA3 0.176 4.136 3.960 -0.001 0.000 0.242 101 G C -1.739 173.190 174.900 0.048 0.000 1.225 101 G CA -0.733 44.386 45.100 0.032 0.000 0.849 101 G HN 0.484 nan 8.290 nan 0.000 0.581 102 P HA -0.050 nan 4.420 nan 0.000 0.217 102 P C 1.506 178.875 177.300 0.114 0.000 1.150 102 P CA 1.235 64.377 63.100 0.071 0.000 0.832 102 P CB 0.267 31.995 31.700 0.047 0.000 0.787 103 K N -0.033 120.424 120.400 0.094 0.000 2.001 103 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 103 K C 2.328 179.034 176.600 0.176 0.000 1.048 103 K CA 1.507 57.869 56.287 0.125 0.000 0.932 103 K CB -0.664 31.883 32.500 0.078 0.000 0.715 103 K HN -0.015 nan 8.250 nan 0.000 0.437 104 A N 0.955 123.852 122.820 0.128 0.000 1.972 104 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 104 A C 2.206 179.886 177.584 0.160 0.000 1.169 104 A CA 1.798 53.916 52.037 0.135 0.000 0.635 104 A CB -0.492 18.567 19.000 0.098 0.000 0.810 104 A HN 0.168 nan 8.150 nan 0.000 0.446 105 S N -1.153 114.627 115.700 0.133 0.000 2.348 105 S HA -0.127 4.343 4.470 -0.001 0.000 0.221 105 S C 1.665 176.370 174.600 0.176 0.000 1.033 105 S CA 1.457 59.729 58.200 0.121 0.000 1.010 105 S CB -0.530 62.723 63.200 0.088 0.000 0.891 105 S HN 0.654 nan 8.310 nan 0.000 0.442 106 F N 2.419 122.416 119.950 0.079 0.000 2.065 106 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 106 F C 1.857 177.707 175.800 0.085 0.000 1.112 106 F CA 1.416 59.459 58.000 0.071 0.000 1.212 106 F CB -0.509 38.518 39.000 0.045 0.000 0.975 106 F HN 0.099 nan 8.300 nan 0.000 0.476 107 L N -1.124 120.140 121.223 0.069 0.000 2.079 107 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 107 L C 2.439 179.254 176.870 -0.092 0.000 1.081 107 L CA 1.389 56.206 54.840 -0.038 0.000 0.752 107 L CB -0.876 41.248 42.059 0.109 0.000 0.896 107 L HN 0.206 nan 8.230 nan 0.000 0.433 108 F N 1.230 121.111 119.950 -0.115 0.000 2.126 108 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 108 F C 2.802 178.507 175.800 -0.158 0.000 1.096 108 F CA 2.029 59.968 58.000 -0.102 0.000 1.255 108 F CB -0.294 38.672 39.000 -0.057 0.000 0.997 108 F HN 0.177 nan 8.300 nan 0.000 0.479 109 T N -3.519 110.990 114.554 -0.075 0.000 3.007 109 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 109 T C 1.674 176.195 174.700 -0.298 0.000 1.107 109 T CA 1.289 63.288 62.100 -0.169 0.000 1.118 109 T CB -1.131 67.630 68.868 -0.177 0.000 0.889 109 T HN 0.393 nan 8.240 nan 0.000 0.506 110 T N -2.189 112.133 114.554 -0.387 0.000 3.144 110 T HA 0.488 4.837 4.350 -0.001 0.000 0.249 110 T C 1.674 176.231 174.700 -0.238 0.000 1.089 110 T CA 0.381 62.299 62.100 -0.304 0.000 0.989 110 T CB -0.455 68.232 68.868 -0.301 0.000 0.992 110 T HN 0.940 nan 8.240 nan 0.000 0.540 111 G N 1.055 109.668 108.800 -0.312 0.000 2.144 111 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.218 111 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.218 111 G C -0.081 174.620 174.900 -0.331 0.000 0.988 111 G CA -0.373 44.527 45.100 -0.333 0.000 0.659 111 G HN 0.541 nan 8.290 nan 0.000 0.522 112 K N 1.482 121.701 120.400 -0.303 0.000 2.185 112 K HA 0.451 4.771 4.320 -0.001 0.000 0.271 112 K C 0.418 176.914 176.600 -0.173 0.000 1.013 112 K CA -0.637 55.550 56.287 -0.167 0.000 0.943 112 K CB 0.682 33.144 32.500 -0.065 0.000 0.998 112 K HN 0.238 nan 8.250 nan 0.000 0.468 113 D N 0.413 120.783 120.400 -0.050 0.000 2.363 113 D HA 0.220 4.860 4.640 -0.001 0.000 0.240 113 D C -0.216 176.203 176.300 0.198 0.000 1.236 113 D CA -0.004 54.042 54.000 0.077 0.000 0.927 113 D CB 0.616 41.452 40.800 0.060 0.000 1.150 113 D HN 0.468 nan 8.370 nan 0.000 0.458 114 A N 1.068 124.052 122.820 0.273 0.000 2.330 114 A HA 0.594 4.913 4.320 -0.001 0.000 0.327 114 A C -2.497 175.194 177.584 0.179 0.000 1.155 114 A CA -1.333 50.837 52.037 0.222 0.000 0.803 114 A CB 1.417 20.534 19.000 0.196 0.000 1.208 114 A HN 0.300 nan 8.150 nan 0.000 0.477 115 P HA 0.180 nan 4.420 nan 0.000 0.279 115 P C 0.355 177.705 177.300 0.083 0.000 1.252 115 P CA -0.425 62.741 63.100 0.109 0.000 0.811 115 P CB 1.226 32.960 31.700 0.058 0.000 1.035 116 K N 1.670 122.063 120.400 -0.011 0.000 2.113 116 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 116 K C 1.777 178.272 176.600 -0.174 0.000 1.047 116 K CA 2.210 58.324 56.287 -0.288 0.000 0.928 116 K CB -0.109 32.012 32.500 -0.631 0.000 0.716 116 K HN 0.553 nan 8.250 nan 0.000 0.446 117 E N -0.496 119.645 120.200 -0.098 0.000 2.268 117 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 117 E C 1.628 178.210 176.600 -0.031 0.000 0.995 117 E CA 0.928 57.287 56.400 -0.067 0.000 0.836 117 E CB -0.123 29.551 29.700 -0.043 0.000 0.763 117 E HN 0.341 nan 8.360 nan 0.000 0.491 118 A N 1.523 124.341 122.820 -0.004 0.000 2.067 118 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 118 A C 1.230 178.826 177.584 0.019 0.000 1.156 118 A CA 0.154 52.203 52.037 0.021 0.000 0.683 118 A CB -0.096 18.933 19.000 0.049 0.000 0.808 118 A HN 0.133 nan 8.150 nan 0.000 0.455 119 V N 1.464 121.386 119.914 0.013 0.000 2.421 119 V HA 0.038 4.158 4.120 -0.001 0.000 0.271 119 V C 1.351 177.452 176.094 0.012 0.000 1.031 119 V CA 0.162 62.480 62.300 0.029 0.000 1.032 119 V CB 0.161 32.026 31.823 0.070 0.000 1.009 119 V HN 0.523 nan 8.190 nan 0.000 0.477 120 R N 2.717 123.232 120.500 0.026 0.000 2.093 120 R HA 0.112 4.452 4.340 -0.001 0.000 0.224 120 R C 0.770 177.092 176.300 0.038 0.000 1.101 120 R CA 0.776 56.891 56.100 0.026 0.000 0.979 120 R CB 0.437 30.755 30.300 0.030 0.000 0.877 120 R HN 0.802 nan 8.270 nan 0.000 0.441 121 E N 0.115 120.352 120.200 0.063 0.000 2.352 121 E HA 0.365 4.715 4.350 -0.001 0.000 0.280 121 E C -1.824 174.823 176.600 0.078 0.000 0.930 121 E CA -0.564 55.882 56.400 0.077 0.000 0.765 121 E CB 2.002 31.776 29.700 0.124 0.000 1.219 121 E HN 0.002 nan 8.360 nan 0.000 0.434 122 I N 1.950 122.538 120.570 0.031 0.000 2.607 122 I HA 0.631 4.800 4.170 -0.001 0.000 0.290 122 I C -1.635 174.423 176.117 -0.097 0.000 1.129 122 I CA -0.202 61.095 61.300 -0.005 0.000 1.042 122 I CB 1.478 39.536 38.000 0.095 0.000 1.242 122 I HN 0.582 nan 8.210 nan 0.000 0.421 123 K N 6.253 126.463 120.400 -0.316 0.000 2.579 123 K HA 0.336 4.656 4.320 -0.001 0.000 0.225 123 K C -1.956 174.547 176.600 -0.162 0.000 0.992 123 K CA -0.336 55.766 56.287 -0.309 0.000 1.018 123 K CB 0.910 33.028 32.500 -0.636 0.000 1.249 123 K HN 0.669 nan 8.250 nan 0.000 0.489 124 W N 1.890 123.088 121.300 -0.170 0.000 2.573 124 W HA 0.385 5.046 4.660 0.000 0.000 0.326 124 W C 0.354 176.822 176.519 -0.084 0.000 1.049 124 W CA -0.473 56.804 57.345 -0.114 0.000 1.220 124 W CB 2.190 31.609 29.460 -0.068 0.000 1.373 124 W HN 0.626 nan 8.180 nan 0.000 0.507 125 Q N 3.902 123.077 119.800 -1.040 0.000 2.118 125 Q HA 0.268 4.607 4.340 -0.001 0.000 0.219 125 Q C 0.850 176.107 176.000 -1.238 0.000 0.794 125 Q CA 0.472 55.755 55.803 -0.867 0.000 1.035 125 Q CB 1.864 30.325 28.738 -0.462 0.000 1.177 125 Q HN 0.983 nan 8.270 nan 0.000 0.478 126 G N 0.990 108.375 108.800 -2.359 0.000 2.901 126 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.194 126 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.194 126 G C 0.213 174.824 174.900 -0.482 0.000 1.020 126 G CA -0.057 44.212 45.100 -1.385 0.000 0.787 126 G HN 0.176 nan 8.290 nan 0.000 0.477 127 S N 1.486 116.889 115.700 -0.494 0.000 2.533 127 S HA 0.471 4.941 4.470 -0.001 0.000 0.282 127 S C 1.926 176.706 174.600 0.300 0.000 1.304 127 S CA 1.323 59.483 58.200 -0.067 0.000 1.063 127 S CB 1.214 64.312 63.200 -0.170 0.000 0.881 127 S HN 1.327 nan 8.310 nan 0.000 0.493 128 K N 5.384 125.910 120.400 0.209 0.000 2.044 128 K HA -0.082 4.238 4.320 -0.001 0.000 0.210 128 K C 1.017 177.719 176.600 0.170 0.000 1.049 128 K CA 1.521 57.917 56.287 0.181 0.000 0.927 128 K CB -0.695 31.865 32.500 0.101 0.000 0.713 128 K HN 0.825 nan 8.250 nan 0.000 0.443 129 R N 0.477 121.087 120.500 0.182 0.000 2.254 129 R HA 0.424 4.764 4.340 -0.001 0.000 0.318 129 R C -0.364 176.116 176.300 0.300 0.000 1.031 129 R CA -0.193 56.025 56.100 0.198 0.000 0.905 129 R CB 1.450 31.879 30.300 0.215 0.000 1.050 129 R HN 0.381 nan 8.270 nan 0.000 0.456 130 V N -0.072 119.963 119.914 0.202 0.000 2.715 130 V HA 0.465 4.585 4.120 -0.001 0.000 0.310 130 V C 0.205 176.311 176.094 0.019 0.000 1.054 130 V CA -1.122 61.320 62.300 0.237 0.000 0.928 130 V CB 1.938 33.876 31.823 0.192 0.000 1.007 130 V HN 0.363 nan 8.190 nan 0.000 0.437 131 V N 3.999 123.895 119.914 -0.029 0.000 2.572 131 V HA 0.244 4.364 4.120 -0.001 0.000 0.291 131 V C 0.304 176.331 176.094 -0.111 0.000 1.039 131 V CA -0.009 62.140 62.300 -0.253 0.000 1.055 131 V CB 1.294 32.970 31.823 -0.244 0.000 0.969 131 V HN 0.747 nan 8.190 nan 0.000 0.482 132 V N 7.144 126.923 119.914 -0.224 0.000 2.370 132 V HA 0.432 4.552 4.120 -0.001 0.000 0.279 132 V C 0.008 175.963 176.094 -0.232 0.000 1.029 132 V CA -0.410 61.714 62.300 -0.293 0.000 0.870 132 V CB 1.356 32.771 31.823 -0.681 0.000 0.984 132 V HN 0.597 nan 8.190 nan 0.000 0.451 133 L N 4.801 125.934 121.223 -0.149 0.000 2.331 133 L HA 0.564 4.904 4.340 -0.001 0.000 0.275 133 L C 0.399 177.207 176.870 -0.102 0.000 1.022 133 L CA -0.781 53.989 54.840 -0.117 0.000 0.812 133 L CB 1.797 43.795 42.059 -0.101 0.000 1.257 133 L HN 0.787 nan 8.230 nan 0.000 0.435 134 N N 0.508 119.167 118.700 -0.068 0.000 2.328 134 N HA -0.027 4.713 4.740 -0.001 0.000 0.277 134 N C 0.356 175.857 175.510 -0.016 0.000 1.286 134 N CA -0.362 52.671 53.050 -0.029 0.000 0.949 134 N CB 0.177 38.667 38.487 0.005 0.000 1.136 134 N HN 0.651 nan 8.380 nan 0.000 0.550 135 D N -1.134 119.268 120.400 0.004 0.000 2.363 135 D HA -0.074 4.566 4.640 -0.001 0.000 0.220 135 D C 1.056 177.356 176.300 0.001 0.000 0.994 135 D CA 0.474 54.478 54.000 0.007 0.000 0.890 135 D CB -0.142 40.668 40.800 0.017 0.000 0.906 135 D HN 0.466 nan 8.370 nan 0.000 0.530 136 L N -0.313 120.907 121.223 -0.004 0.000 2.667 136 L HA 0.306 4.646 4.340 -0.001 0.000 0.232 136 L C 1.427 178.282 176.870 -0.026 0.000 1.138 136 L CA 0.263 55.097 54.840 -0.009 0.000 0.921 136 L CB 0.145 42.203 42.059 -0.001 0.000 1.180 136 L HN 0.174 nan 8.230 nan 0.000 0.487 137 G N 0.225 109.001 108.800 -0.041 0.000 2.148 137 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 137 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 137 G C -0.218 174.632 174.900 -0.083 0.000 0.981 137 G CA -0.045 45.009 45.100 -0.077 0.000 0.670 137 G HN 0.348 nan 8.290 nan 0.000 0.528 138 D N -0.014 120.353 120.400 -0.056 0.000 2.175 138 D HA 0.482 5.121 4.640 -0.001 0.000 0.248 138 D C 1.082 177.346 176.300 -0.060 0.000 1.047 138 D CA -0.474 53.497 54.000 -0.049 0.000 0.883 138 D CB 1.107 41.893 40.800 -0.022 0.000 1.180 138 D HN 0.261 nan 8.370 nan 0.000 0.438 139 I N 2.403 122.936 120.570 -0.061 0.000 2.587 139 I HA 0.001 4.170 4.170 -0.001 0.000 0.284 139 I C 1.662 177.751 176.117 -0.046 0.000 1.134 139 I CA 0.144 61.398 61.300 -0.077 0.000 1.410 139 I CB 0.384 38.341 38.000 -0.071 0.000 1.392 139 I HN 0.387 nan 8.210 nan 0.000 0.545 140 I N 2.657 123.193 120.570 -0.056 0.000 4.057 140 I HA 0.583 4.752 4.170 -0.001 0.000 0.334 140 I C 0.728 176.903 176.117 0.098 0.000 1.308 140 I CA -0.096 61.215 61.300 0.019 0.000 1.125 140 I CB 0.347 38.371 38.000 0.040 0.000 1.034 140 I HN 0.648 nan 8.210 nan 0.000 0.401 141 G N 1.461 110.275 108.800 0.023 0.000 2.327 141 G HA2 0.325 4.285 3.960 -0.001 0.000 0.291 141 G HA3 0.325 4.285 3.960 -0.001 0.000 0.291 141 G C -1.835 173.038 174.900 -0.044 0.000 1.290 141 G CA -0.665 44.504 45.100 0.116 0.000 0.857 141 G HN -0.021 nan 8.290 nan 0.000 0.520 142 I N 0.723 121.303 120.570 0.015 0.000 2.569 142 I HA 0.745 4.914 4.170 -0.001 0.000 0.296 142 I C 0.711 176.902 176.117 0.124 0.000 1.028 142 I CA -0.415 60.825 61.300 -0.100 0.000 1.082 142 I CB 1.155 39.024 38.000 -0.219 0.000 1.264 142 I HN 0.981 nan 8.210 nan 0.000 0.429 143 G N 5.067 113.917 108.800 0.083 0.000 2.605 143 G HA2 0.708 4.668 3.960 -0.001 0.000 0.296 143 G HA3 0.708 4.668 3.960 -0.001 0.000 0.296 143 G C -1.523 173.412 174.900 0.059 0.000 1.304 143 G CA -0.583 44.609 45.100 0.154 0.000 0.941 143 G HN 0.411 nan 8.290 nan 0.000 0.475 144 L N 1.477 122.720 121.223 0.034 0.000 2.280 144 L HA 0.443 4.782 4.340 -0.001 0.000 0.287 144 L C -0.073 176.735 176.870 -0.103 0.000 1.023 144 L CA -0.765 54.069 54.840 -0.009 0.000 0.819 144 L CB 1.598 43.655 42.059 -0.004 0.000 1.212 144 L HN 0.499 nan 8.230 nan 0.000 0.420 145 I N 4.386 124.856 120.570 -0.167 0.000 2.588 145 I HA 0.050 4.220 4.170 -0.001 0.000 0.283 145 I C -0.039 175.855 176.117 -0.372 0.000 1.119 145 I CA 0.291 61.337 61.300 -0.424 0.000 1.419 145 I CB 0.339 38.029 38.000 -0.516 0.000 1.394 145 I HN 0.556 nan 8.210 nan 0.000 0.562 146 N N 8.982 127.402 118.700 -0.467 0.000 2.904 146 N HA 0.289 5.029 4.740 -0.001 0.000 0.257 146 N C -2.078 173.299 175.510 -0.222 0.000 1.363 146 N CA -1.441 51.464 53.050 -0.242 0.000 0.856 146 N CB 1.143 39.561 38.487 -0.115 0.000 1.166 146 N HN 0.377 nan 8.380 nan 0.000 0.499 147 P HA -0.218 nan 4.420 nan 0.000 0.218 147 P C 1.376 178.730 177.300 0.090 0.000 1.152 147 P CA 1.970 64.988 63.100 -0.137 0.000 0.857 147 P CB 0.516 32.083 31.700 -0.222 0.000 0.787 148 K N -0.533 119.885 120.400 0.031 0.000 2.243 148 K HA 0.086 4.406 4.320 -0.001 0.000 0.201 148 K C 1.422 178.069 176.600 0.078 0.000 1.051 148 K CA 0.930 57.244 56.287 0.045 0.000 0.970 148 K CB -0.999 31.508 32.500 0.011 0.000 0.755 148 K HN 0.282 nan 8.250 nan 0.000 0.465 149 S N 0.157 115.921 115.700 0.108 0.000 2.617 149 S HA 0.289 4.759 4.470 -0.001 0.000 0.269 149 S C -0.043 174.658 174.600 0.169 0.000 1.292 149 S CA -0.149 58.117 58.200 0.110 0.000 1.010 149 S CB 1.131 64.378 63.200 0.077 0.000 0.944 149 S HN 0.379 nan 8.310 nan 0.000 0.536 150 D N 1.749 122.199 120.400 0.084 0.000 2.725 150 D HA 0.212 4.852 4.640 -0.001 0.000 0.269 150 D C 2.603 178.940 176.300 0.062 0.000 1.018 150 D CA 1.264 55.284 54.000 0.035 0.000 0.956 150 D CB -0.568 40.219 40.800 -0.021 0.000 1.141 150 D HN 0.565 nan 8.370 nan 0.000 0.478 151 R N 1.116 121.648 120.500 0.054 0.000 2.096 151 R HA 0.066 4.405 4.340 -0.001 0.000 0.235 151 R C 1.614 177.964 176.300 0.084 0.000 1.127 151 R CA 1.315 57.448 56.100 0.055 0.000 0.968 151 R CB -1.052 29.269 30.300 0.036 0.000 0.861 151 R HN 0.178 nan 8.270 nan 0.000 0.440 152 R N -1.170 119.389 120.500 0.098 0.000 2.816 152 R HA 0.249 4.588 4.340 -0.001 0.000 0.382 152 R C 0.543 176.914 176.300 0.120 0.000 1.140 152 R CA -0.342 55.815 56.100 0.095 0.000 1.050 152 R CB -0.124 30.206 30.300 0.050 0.000 1.396 152 R HN 0.385 nan 8.270 nan 0.000 0.583 153 F N 1.437 121.384 119.950 -0.004 0.000 2.126 153 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 153 F C 0.622 176.412 175.800 -0.017 0.000 1.096 153 F CA 1.183 59.166 58.000 -0.028 0.000 1.255 153 F CB 0.444 39.420 39.000 -0.039 0.000 0.997 153 F HN -0.059 nan 8.300 nan 0.000 0.479 154 I N 2.101 122.695 120.570 0.040 0.000 2.371 154 I HA 0.226 4.396 4.170 -0.001 0.000 0.282 154 I C 0.354 176.532 176.117 0.103 0.000 1.031 154 I CA -0.458 60.832 61.300 -0.017 0.000 1.180 154 I CB 0.145 38.177 38.000 0.054 0.000 1.336 154 I HN -0.036 nan 8.210 nan 0.000 0.467 155 K N 5.282 125.703 120.400 0.036 0.000 2.322 155 K HA 0.168 4.488 4.320 -0.001 0.000 0.283 155 K C 0.240 176.895 176.600 0.092 0.000 1.042 155 K CA -0.430 55.884 56.287 0.046 0.000 0.958 155 K CB 0.421 32.919 32.500 -0.003 0.000 0.984 155 K HN 0.652 nan 8.250 nan 0.000 0.473 156 N N 3.018 121.721 118.700 0.005 0.000 2.452 156 N HA 0.106 4.846 4.740 -0.001 0.000 0.266 156 N C 0.245 175.680 175.510 -0.125 0.000 1.175 156 N CA 0.038 52.969 53.050 -0.197 0.000 0.945 156 N CB 0.495 38.639 38.487 -0.571 0.000 1.063 156 N HN 0.604 nan 8.380 nan 0.000 0.472 157 L N 1.986 123.178 121.223 -0.051 0.000 2.433 157 L HA 0.254 4.594 4.340 -0.001 0.000 0.200 157 L C 0.882 177.716 176.870 -0.059 0.000 1.059 157 L CA 0.327 55.145 54.840 -0.038 0.000 0.835 157 L CB -0.346 41.718 42.059 0.009 0.000 1.076 157 L HN 0.488 nan 8.230 nan 0.000 0.481 158 K N 0.455 120.828 120.400 -0.045 0.000 2.523 158 K HA 0.675 4.995 4.320 -0.001 0.000 0.257 158 K C -1.290 175.301 176.600 -0.014 0.000 0.932 158 K CA 0.100 56.365 56.287 -0.036 0.000 0.812 158 K CB 0.996 33.492 32.500 -0.007 0.000 1.326 158 K HN 0.169 nan 8.250 nan 0.000 0.433 159 D N 0.000 120.376 120.400 -0.040 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 159 D CA 0.000 54.007 54.000 0.012 0.000 0.868 159 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683