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 1ihc_1_A DATA FIRST_RESID 13 DATA SEQUENCE HQIRVGVLTV SDSCFRNLAE DRSGINLKDL VQDPSLLGGT ISAYKIVPDE DATA SEQUENCE IEEIKETLID WCDEKELNLI LTTGGTGFAP RDVTPEATKE VIEREAPGMA DATA SEQUENCE LAMLMGSLNV TPLGMLSRPV CGIRGKTLII NLPGSKKGSQ ECFQFILPAL DATA SEQUENCE PHAIDLLRDA IVKVKEVHD 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.323 175.328 -0.009 0.000 0.993 13 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 13 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 14 Q N 1.026 120.846 119.800 0.033 0.000 2.205 14 Q HA 0.557 4.897 4.340 0.000 0.000 0.249 14 Q C -0.585 175.401 176.000 -0.024 0.000 0.948 14 Q CA -0.917 54.891 55.803 0.009 0.000 0.895 14 Q CB 1.336 30.077 28.738 0.005 0.000 1.249 14 Q HN 0.450 nan 8.270 nan 0.000 0.458 15 I N 3.635 124.196 120.570 -0.016 0.000 2.337 15 I HA 0.337 4.507 4.170 0.000 0.000 0.285 15 I C -0.339 175.766 176.117 -0.020 0.000 1.041 15 I CA -0.429 60.860 61.300 -0.019 0.000 1.199 15 I CB 0.905 38.905 38.000 -0.001 0.000 1.370 15 I HN 0.467 nan 8.210 nan 0.000 0.470 16 R N 5.268 125.750 120.500 -0.031 0.000 2.220 16 R HA 0.466 4.806 4.340 0.000 0.000 0.340 16 R C -0.735 175.539 176.300 -0.044 0.000 1.076 16 R CA -0.391 55.682 56.100 -0.045 0.000 0.920 16 R CB 1.069 31.336 30.300 -0.054 0.000 1.062 16 R HN 0.356 nan 8.270 nan 0.000 0.469 17 V N 1.799 121.684 119.914 -0.049 0.000 2.630 17 V HA 0.612 4.732 4.120 0.000 0.000 0.305 17 V C 0.687 176.725 176.094 -0.092 0.000 1.046 17 V CA -0.852 61.427 62.300 -0.036 0.000 0.934 17 V CB 1.987 33.805 31.823 -0.008 0.000 1.003 17 V HN 0.878 nan 8.190 nan 0.000 0.451 18 G N 2.071 110.837 108.800 -0.056 0.000 2.461 18 G HA2 0.615 4.575 3.960 0.000 0.000 0.323 18 G HA3 0.615 4.575 3.960 0.000 0.000 0.323 18 G C -1.335 173.666 174.900 0.169 0.000 1.229 18 G CA -0.461 44.549 45.100 -0.150 0.000 0.941 18 G HN 0.534 nan 8.290 nan 0.000 0.477 19 V N 2.894 122.952 119.914 0.241 0.000 2.384 19 V HA 0.468 4.588 4.120 0.000 0.000 0.287 19 V C -0.637 175.772 176.094 0.524 0.000 1.020 19 V CA -0.760 61.750 62.300 0.350 0.000 0.850 19 V CB 1.397 33.387 31.823 0.279 0.000 0.987 19 V HN 0.632 nan 8.190 nan 0.000 0.436 20 L N 5.194 126.633 121.223 0.359 0.000 2.316 20 L HA 0.628 4.968 4.340 0.000 0.000 0.280 20 L C 0.152 177.056 176.870 0.056 0.000 1.006 20 L CA 0.397 55.327 54.840 0.150 0.000 0.836 20 L CB 1.829 43.821 42.059 -0.112 0.000 1.221 20 L HN 0.659 nan 8.230 nan 0.000 0.418 21 T N 4.771 119.333 114.554 0.014 0.000 2.728 21 T HA 0.487 4.837 4.350 0.000 0.000 0.296 21 T C -0.351 174.332 174.700 -0.027 0.000 0.940 21 T CA -0.265 61.852 62.100 0.028 0.000 1.013 21 T CB 0.826 69.740 68.868 0.076 0.000 0.912 21 T HN 0.333 nan 8.240 nan 0.000 0.484 22 V N 3.743 123.642 119.914 -0.024 0.000 2.328 22 V HA 0.753 4.873 4.120 0.000 0.000 0.278 22 V C 0.063 176.144 176.094 -0.021 0.000 1.021 22 V CA -0.553 61.714 62.300 -0.055 0.000 0.838 22 V CB 0.988 32.770 31.823 -0.068 0.000 0.999 22 V HN 0.941 nan 8.190 nan 0.000 0.447 23 S N 2.760 118.450 115.700 -0.016 0.000 2.581 23 S HA 0.199 4.669 4.470 0.000 0.000 0.306 23 S C 0.147 174.782 174.600 0.059 0.000 1.080 23 S CA -0.616 57.597 58.200 0.021 0.000 0.925 23 S CB 1.477 64.704 63.200 0.046 0.000 1.128 23 S HN 0.656 nan 8.310 nan 0.000 0.451 24 D N 2.675 123.104 120.400 0.048 0.000 2.123 24 D HA -0.085 4.555 4.640 0.000 0.000 0.196 24 D C 1.935 178.317 176.300 0.136 0.000 0.992 24 D CA 1.707 55.767 54.000 0.101 0.000 0.833 24 D CB -0.190 40.646 40.800 0.060 0.000 0.954 24 D HN 0.525 nan 8.370 nan 0.000 0.455 25 S N -0.164 115.588 115.700 0.087 0.000 2.351 25 S HA -0.180 4.290 4.470 0.000 0.000 0.220 25 S C 2.293 176.942 174.600 0.081 0.000 1.035 25 S CA 1.529 59.772 58.200 0.072 0.000 1.031 25 S CB -0.491 62.740 63.200 0.052 0.000 0.928 25 S HN 0.354 nan 8.310 nan 0.000 0.433 26 C N 0.670 120.026 119.300 0.094 0.000 2.435 26 C HA 0.084 4.544 4.460 0.000 0.000 0.279 26 C C 2.270 177.331 174.990 0.117 0.000 1.321 26 C CA 0.442 59.517 59.018 0.094 0.000 1.752 26 C CB -1.845 25.955 27.740 0.100 0.000 1.959 26 C HN 0.743 nan 8.230 nan 0.000 0.500 27 F N 2.038 121.985 119.950 -0.004 0.000 2.171 27 F HA -0.092 4.435 4.527 0.000 0.000 0.300 27 F C 2.215 178.012 175.800 -0.006 0.000 1.090 27 F CA 1.469 59.461 58.000 -0.012 0.000 1.293 27 F CB -0.270 38.718 39.000 -0.021 0.000 1.013 27 F HN 0.118 nan 8.300 nan 0.000 0.486 28 R N 0.349 120.846 120.500 -0.005 0.000 2.391 28 R HA 0.035 4.375 4.340 0.000 0.000 0.249 28 R C 0.445 176.704 176.300 -0.067 0.000 0.957 28 R CA 0.472 56.519 56.100 -0.087 0.000 1.093 28 R CB -0.640 29.669 30.300 0.015 0.000 1.156 28 R HN 0.196 nan 8.270 nan 0.000 0.526 29 N N 0.045 118.711 118.700 -0.056 0.000 2.714 29 N HA -0.186 4.554 4.740 0.000 0.000 0.250 29 N C 0.006 175.511 175.510 -0.008 0.000 1.117 29 N CA 0.413 53.444 53.050 -0.032 0.000 0.719 29 N CB -0.771 37.683 38.487 -0.055 0.000 1.081 29 N HN 0.168 nan 8.380 nan 0.000 0.557 30 L N -1.303 119.924 121.223 0.007 0.000 2.395 30 L HA 0.417 4.758 4.340 0.000 0.000 0.218 30 L C 1.183 178.064 176.870 0.018 0.000 1.130 30 L CA 1.441 56.288 54.840 0.013 0.000 0.826 30 L CB -0.357 41.714 42.059 0.020 0.000 0.941 30 L HN 0.418 nan 8.230 nan 0.000 0.451 31 A N -0.852 121.983 122.820 0.025 0.000 2.594 31 A HA 0.593 4.913 4.320 0.000 0.000 0.295 31 A C -0.839 176.765 177.584 0.034 0.000 1.071 31 A CA -0.782 51.272 52.037 0.028 0.000 0.685 31 A CB 0.973 19.992 19.000 0.032 0.000 1.285 31 A HN 0.059 nan 8.150 nan 0.000 0.405 32 E N 1.046 121.265 120.200 0.031 0.000 2.338 32 E HA 0.147 4.497 4.350 0.000 0.000 0.272 32 E C -1.066 175.563 176.600 0.049 0.000 1.029 32 E CA -0.242 56.180 56.400 0.036 0.000 0.872 32 E CB 1.231 30.946 29.700 0.025 0.000 1.015 32 E HN 0.474 nan 8.360 nan 0.000 0.417 33 D N 3.139 123.581 120.400 0.071 0.000 2.608 33 D HA 0.053 4.693 4.640 0.000 0.000 0.224 33 D C 0.768 177.105 176.300 0.061 0.000 1.123 33 D CA -0.170 53.885 54.000 0.091 0.000 1.030 33 D CB -0.062 40.839 40.800 0.168 0.000 1.093 33 D HN 0.357 nan 8.370 nan 0.000 0.497 34 R N 0.459 120.981 120.500 0.037 0.000 2.096 34 R HA -0.112 4.228 4.340 0.000 0.000 0.235 34 R C 2.062 178.366 176.300 0.007 0.000 1.127 34 R CA 1.050 57.158 56.100 0.014 0.000 0.968 34 R CB -0.224 30.082 30.300 0.011 0.000 0.861 34 R HN 0.271 nan 8.270 nan 0.000 0.440 35 S N 0.124 115.837 115.700 0.022 0.000 2.356 35 S HA -0.098 4.372 4.470 0.000 0.000 0.223 35 S C 2.103 176.709 174.600 0.009 0.000 1.032 35 S CA 1.488 59.697 58.200 0.015 0.000 1.005 35 S CB -0.366 62.853 63.200 0.031 0.000 0.867 35 S HN 0.493 nan 8.310 nan 0.000 0.449 36 G N 1.562 110.397 108.800 0.058 0.000 2.408 36 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 36 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 36 G C 1.414 176.275 174.900 -0.065 0.000 1.150 36 G CA 0.755 45.908 45.100 0.089 0.000 0.776 36 G HN 0.505 nan 8.290 nan 0.000 0.542 37 I N 1.416 121.933 120.570 -0.088 0.000 2.252 37 I HA -0.152 4.018 4.170 0.000 0.000 0.245 37 I C 2.340 178.377 176.117 -0.133 0.000 1.102 37 I CA 1.030 62.230 61.300 -0.167 0.000 1.385 37 I CB -1.088 36.850 38.000 -0.104 0.000 1.064 37 I HN 0.311 nan 8.210 nan 0.000 0.414 38 N N 1.115 119.762 118.700 -0.089 0.000 2.244 38 N HA -0.137 4.603 4.740 0.000 0.000 0.183 38 N C 2.055 177.490 175.510 -0.125 0.000 1.016 38 N CA 0.717 53.716 53.050 -0.085 0.000 0.866 38 N CB 0.221 38.675 38.487 -0.056 0.000 0.980 38 N HN 0.276 nan 8.380 nan 0.000 0.430 39 L N 1.011 122.144 121.223 -0.150 0.000 2.093 39 L HA -0.103 4.238 4.340 0.000 0.000 0.208 39 L C 2.371 179.094 176.870 -0.246 0.000 1.085 39 L CA 1.008 55.698 54.840 -0.250 0.000 0.755 39 L CB -0.208 41.723 42.059 -0.214 0.000 0.904 39 L HN 0.121 nan 8.230 nan 0.000 0.435 40 K N -0.473 119.814 120.400 -0.188 0.000 2.147 40 K HA -0.208 4.112 4.320 0.000 0.000 0.205 40 K C 1.718 178.233 176.600 -0.142 0.000 1.049 40 K CA 1.287 57.469 56.287 -0.175 0.000 0.936 40 K CB -0.158 32.206 32.500 -0.226 0.000 0.722 40 K HN 0.297 nan 8.250 nan 0.000 0.446 41 D N 1.049 121.372 120.400 -0.129 0.000 2.194 41 D HA -0.081 4.559 4.640 0.000 0.000 0.204 41 D C 1.803 178.062 176.300 -0.068 0.000 0.964 41 D CA 0.736 54.684 54.000 -0.087 0.000 0.846 41 D CB 0.255 41.011 40.800 -0.072 0.000 0.962 41 D HN 0.134 nan 8.370 nan 0.000 0.490 42 L N 0.635 121.795 121.223 -0.105 0.000 2.131 42 L HA -0.088 4.252 4.340 0.000 0.000 0.206 42 L C 2.758 179.621 176.870 -0.012 0.000 1.087 42 L CA 0.725 55.532 54.840 -0.054 0.000 0.767 42 L CB -0.408 41.562 42.059 -0.148 0.000 0.917 42 L HN -0.011 nan 8.230 nan 0.000 0.441 43 V N -2.834 116.998 119.914 -0.136 0.000 2.515 43 V HA -0.209 3.911 4.120 0.000 0.000 0.250 43 V C 1.938 178.042 176.094 0.017 0.000 1.058 43 V CA 1.263 63.542 62.300 -0.035 0.000 1.064 43 V CB -0.785 30.973 31.823 -0.108 0.000 0.675 43 V HN 0.490 nan 8.190 nan 0.000 0.461 44 Q N 0.491 120.280 119.800 -0.019 0.000 2.432 44 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 44 Q C 0.667 176.671 176.000 0.006 0.000 0.945 44 Q CA 0.253 56.050 55.803 -0.011 0.000 0.924 44 Q CB -0.030 28.689 28.738 -0.033 0.000 1.016 44 Q HN 0.656 nan 8.270 nan 0.000 0.503 45 D N 1.370 121.782 120.400 0.020 0.000 2.401 45 D HA -0.005 4.635 4.640 0.000 0.000 0.254 45 D C -1.840 174.479 176.300 0.031 0.000 1.192 45 D CA -1.670 52.345 54.000 0.025 0.000 0.885 45 D CB 1.399 42.221 40.800 0.037 0.000 1.147 45 D HN -0.076 nan 8.370 nan 0.000 0.478 46 P HA -0.131 nan 4.420 nan 0.000 0.219 46 P C 1.206 178.517 177.300 0.018 0.000 1.146 46 P CA 1.086 64.195 63.100 0.016 0.000 0.808 46 P CB 0.169 31.874 31.700 0.009 0.000 0.779 47 S N -2.673 113.039 115.700 0.020 0.000 2.527 47 S HA 0.067 4.537 4.470 0.000 0.000 0.222 47 S C 1.448 176.063 174.600 0.024 0.000 0.985 47 S CA 0.456 58.666 58.200 0.018 0.000 0.921 47 S CB -0.938 62.271 63.200 0.016 0.000 0.772 47 S HN 0.048 nan 8.310 nan 0.000 0.529 48 L N -0.886 120.363 121.223 0.042 0.000 2.985 48 L HA 0.443 4.783 4.340 0.000 0.000 0.177 48 L C 2.018 178.922 176.870 0.056 0.000 1.387 48 L CA 0.063 54.937 54.840 0.057 0.000 0.982 48 L CB -0.432 41.705 42.059 0.130 0.000 1.376 48 L HN 0.247 nan 8.230 nan 0.000 0.603 49 L N -0.321 120.965 121.223 0.105 0.000 2.500 49 L HA 0.401 4.741 4.340 0.000 0.000 0.219 49 L C 1.105 178.011 176.870 0.060 0.000 1.057 49 L CA 1.205 56.103 54.840 0.096 0.000 0.854 49 L CB 0.229 42.404 42.059 0.194 0.000 1.078 49 L HN 0.505 nan 8.230 nan 0.000 0.480 50 G N 0.003 108.836 108.800 0.055 0.000 2.225 50 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 50 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 50 G C 0.665 175.578 174.900 0.022 0.000 1.024 50 G CA 0.357 45.474 45.100 0.030 0.000 0.784 50 G HN 0.808 nan 8.290 nan 0.000 0.507 51 G N -1.253 107.565 108.800 0.029 0.000 2.525 51 G HA2 0.757 4.717 3.960 0.000 0.000 0.287 51 G HA3 0.757 4.717 3.960 0.000 0.000 0.287 51 G C 0.281 175.177 174.900 -0.006 0.000 1.350 51 G CA 0.585 45.693 45.100 0.014 0.000 1.039 51 G HN 1.419 nan 8.290 nan 0.000 0.513 52 T N -1.514 113.028 114.554 -0.019 0.000 2.841 52 T HA 0.497 4.847 4.350 0.000 0.000 0.283 52 T C -0.181 174.488 174.700 -0.052 0.000 1.000 52 T CA -0.878 61.202 62.100 -0.034 0.000 0.977 52 T CB 1.173 70.021 68.868 -0.033 0.000 0.979 52 T HN 0.237 nan 8.240 nan 0.000 0.446 53 I N 4.533 125.064 120.570 -0.064 0.000 2.421 53 I HA 0.186 4.356 4.170 0.000 0.000 0.291 53 I C 0.974 177.033 176.117 -0.098 0.000 1.089 53 I CA 0.129 61.380 61.300 -0.083 0.000 1.354 53 I CB 0.496 38.443 38.000 -0.089 0.000 1.413 53 I HN 0.807 nan 8.210 nan 0.000 0.513 54 S N 4.378 119.995 115.700 -0.138 0.000 2.523 54 S HA 0.488 4.958 4.470 0.000 0.000 0.217 54 S C 0.559 174.995 174.600 -0.273 0.000 0.996 54 S CA -0.170 57.929 58.200 -0.169 0.000 0.921 54 S CB 0.742 63.847 63.200 -0.158 0.000 0.829 54 S HN 0.799 nan 8.310 nan 0.000 0.495 55 A N 1.077 123.688 122.820 -0.348 0.000 2.594 55 A HA 0.714 5.034 4.320 0.000 0.000 0.296 55 A C -2.045 175.353 177.584 -0.309 0.000 1.061 55 A CA -0.545 51.159 52.037 -0.554 0.000 0.689 55 A CB 1.220 19.383 19.000 -1.395 0.000 1.280 55 A HN 0.212 nan 8.150 nan 0.000 0.406 56 Y N 0.774 120.945 120.300 -0.215 0.000 2.521 56 Y HA 0.702 5.252 4.550 0.000 0.000 0.328 56 Y C -1.076 174.979 175.900 0.258 0.000 1.151 56 Y CA -0.613 57.531 58.100 0.075 0.000 1.054 56 Y CB 1.620 40.092 38.460 0.020 0.000 1.338 56 Y HN 1.025 nan 8.280 nan 0.000 0.453 57 K N 5.829 125.923 120.400 -0.511 0.000 2.622 57 K HA 0.561 4.882 4.320 0.000 0.000 0.273 57 K C -2.327 174.025 176.600 -0.414 0.000 0.957 57 K CA -0.578 55.497 56.287 -0.354 0.000 0.861 57 K CB 1.462 34.028 32.500 0.110 0.000 1.405 57 K HN 0.714 nan 8.250 nan 0.000 0.406 58 I N 4.344 124.769 120.570 -0.242 0.000 2.362 58 I HA 0.354 4.524 4.170 0.000 0.000 0.289 58 I C -0.140 176.005 176.117 0.046 0.000 0.994 58 I CA -0.984 60.274 61.300 -0.070 0.000 1.158 58 I CB 1.654 39.677 38.000 0.038 0.000 1.315 58 I HN 0.401 nan 8.210 nan 0.000 0.451 59 V N 4.805 124.660 119.914 -0.098 0.000 3.046 59 V HA 0.750 4.870 4.120 0.000 0.000 0.316 59 V C -2.720 173.106 176.094 -0.447 0.000 1.104 59 V CA -2.200 59.898 62.300 -0.336 0.000 1.006 59 V CB 1.746 33.386 31.823 -0.305 0.000 1.058 59 V HN 0.443 nan 8.190 nan 0.000 0.440 60 P HA 0.292 nan 4.420 nan 0.000 0.282 60 P C -0.867 176.273 177.300 -0.267 0.000 1.287 60 P CA -0.320 62.485 63.100 -0.492 0.000 0.792 60 P CB 0.775 32.090 31.700 -0.640 0.000 1.163 61 D N 1.282 121.588 120.400 -0.156 0.000 2.600 61 D HA 0.112 4.753 4.640 0.000 0.000 0.226 61 D C -0.094 176.138 176.300 -0.113 0.000 1.119 61 D CA 0.726 54.661 54.000 -0.109 0.000 1.051 61 D CB 0.047 40.811 40.800 -0.059 0.000 1.106 61 D HN 0.208 nan 8.370 nan 0.000 0.491 62 E N 1.489 121.603 120.200 -0.143 0.000 2.244 62 E HA 0.126 4.476 4.350 0.000 0.000 0.260 62 E C 1.087 177.614 176.600 -0.121 0.000 0.884 62 E CA -0.543 55.782 56.400 -0.125 0.000 0.777 62 E CB 2.455 32.067 29.700 -0.146 0.000 1.197 62 E HN 0.224 nan 8.360 nan 0.000 0.416 63 I N 2.223 122.736 120.570 -0.095 0.000 2.194 63 I HA -0.309 3.861 4.170 0.000 0.000 0.246 63 I C 1.656 177.716 176.117 -0.096 0.000 1.093 63 I CA 1.459 62.705 61.300 -0.089 0.000 1.355 63 I CB 0.465 38.422 38.000 -0.070 0.000 1.046 63 I HN 0.377 nan 8.210 nan 0.000 0.413 64 E N 0.264 120.410 120.200 -0.090 0.000 2.106 64 E HA -0.294 4.056 4.350 0.000 0.000 0.192 64 E C 1.938 178.473 176.600 -0.108 0.000 0.984 64 E CA 1.333 57.681 56.400 -0.087 0.000 0.806 64 E CB -0.258 29.399 29.700 -0.071 0.000 0.750 64 E HN 0.640 nan 8.360 nan 0.000 0.458 65 E N 0.263 120.383 120.200 -0.133 0.000 2.216 65 E HA -0.054 4.296 4.350 0.000 0.000 0.192 65 E C 2.082 178.565 176.600 -0.196 0.000 0.988 65 E CA 0.258 56.560 56.400 -0.162 0.000 0.834 65 E CB 0.083 29.664 29.700 -0.198 0.000 0.772 65 E HN 0.181 nan 8.360 nan 0.000 0.479 66 I N 0.665 121.122 120.570 -0.188 0.000 2.233 66 I HA -0.222 3.948 4.170 0.000 0.000 0.243 66 I C 2.325 178.321 176.117 -0.201 0.000 1.093 66 I CA 0.946 62.121 61.300 -0.209 0.000 1.380 66 I CB -0.162 37.740 38.000 -0.165 0.000 1.067 66 I HN 0.004 nan 8.210 nan 0.000 0.413 67 K N 0.643 120.954 120.400 -0.148 0.000 2.063 67 K HA -0.251 4.069 4.320 0.000 0.000 0.208 67 K C 2.095 178.616 176.600 -0.132 0.000 1.048 67 K CA 1.672 57.886 56.287 -0.123 0.000 0.928 67 K CB -0.189 32.258 32.500 -0.089 0.000 0.713 67 K HN 0.313 nan 8.250 nan 0.000 0.442 68 E N 0.261 120.381 120.200 -0.134 0.000 2.077 68 E HA -0.165 4.185 4.350 0.000 0.000 0.193 68 E C 1.677 178.174 176.600 -0.173 0.000 0.989 68 E CA 1.534 57.862 56.400 -0.121 0.000 0.800 68 E CB 0.128 29.768 29.700 -0.100 0.000 0.746 68 E HN 0.191 nan 8.360 nan 0.000 0.452 69 T N 1.585 115.973 114.554 -0.278 0.000 2.708 69 T HA -0.135 4.215 4.350 0.000 0.000 0.266 69 T C 1.915 176.242 174.700 -0.622 0.000 1.037 69 T CA 1.161 62.959 62.100 -0.503 0.000 1.146 69 T CB -0.212 68.254 68.868 -0.670 0.000 0.865 69 T HN 0.146 nan 8.240 nan 0.000 0.435 70 L N 0.606 121.567 121.223 -0.438 0.000 1.989 70 L HA -0.110 4.230 4.340 0.000 0.000 0.211 70 L C 2.547 179.358 176.870 -0.097 0.000 1.071 70 L CA 1.062 55.741 54.840 -0.268 0.000 0.749 70 L CB -0.642 41.316 42.059 -0.168 0.000 0.890 70 L HN 0.245 nan 8.230 nan 0.000 0.431 71 I N 0.101 120.622 120.570 -0.083 0.000 2.208 71 I HA -0.321 3.849 4.170 0.000 0.000 0.245 71 I C 2.263 178.399 176.117 0.031 0.000 1.097 71 I CA 1.821 63.110 61.300 -0.018 0.000 1.363 71 I CB -1.172 36.812 38.000 -0.027 0.000 1.051 71 I HN 0.364 nan 8.210 nan 0.000 0.413 72 D N 0.112 120.526 120.400 0.025 0.000 2.097 72 D HA -0.234 4.406 4.640 0.000 0.000 0.195 72 D C 2.060 178.527 176.300 0.279 0.000 0.989 72 D CA 1.400 55.474 54.000 0.123 0.000 0.827 72 D CB -0.085 40.790 40.800 0.125 0.000 0.966 72 D HN 0.221 nan 8.370 nan 0.000 0.456 73 W N 0.387 121.685 121.300 -0.004 0.000 2.402 73 W HA -0.020 4.641 4.660 0.000 0.000 0.286 73 W C 2.547 179.067 176.519 0.002 0.000 1.221 73 W CA 0.096 57.441 57.345 0.001 0.000 1.257 73 W CB -1.244 28.217 29.460 0.002 0.000 1.120 73 W HN 0.202 nan 8.180 nan 0.000 0.551 74 C N -0.476 118.958 119.300 0.222 0.000 2.544 74 C HA -0.083 4.377 4.460 0.000 0.000 0.280 74 C C 2.165 177.205 174.990 0.085 0.000 1.295 74 C CA 1.014 60.107 59.018 0.125 0.000 1.702 74 C CB -1.047 26.745 27.740 0.087 0.000 2.090 74 C HN 0.163 nan 8.230 nan 0.000 0.493 75 D N 0.476 120.921 120.400 0.075 0.000 2.194 75 D HA -0.051 4.590 4.640 0.000 0.000 0.204 75 D C 2.211 178.542 176.300 0.052 0.000 0.964 75 D CA 1.018 55.049 54.000 0.052 0.000 0.846 75 D CB -0.306 40.518 40.800 0.040 0.000 0.962 75 D HN 0.503 nan 8.370 nan 0.000 0.490 76 E N 0.305 120.547 120.200 0.070 0.000 2.132 76 E HA 0.092 4.442 4.350 0.000 0.000 0.193 76 E C 1.768 178.396 176.600 0.048 0.000 0.951 76 E CA 0.458 56.893 56.400 0.058 0.000 0.843 76 E CB -0.014 29.727 29.700 0.070 0.000 0.807 76 E HN 0.230 nan 8.360 nan 0.000 0.467 77 K N 0.849 121.285 120.400 0.061 0.000 2.305 77 K HA 0.028 4.348 4.320 0.000 0.000 0.199 77 K C -0.107 176.496 176.600 0.005 0.000 1.047 77 K CA 0.126 56.419 56.287 0.010 0.000 0.976 77 K CB 0.232 32.703 32.500 -0.048 0.000 0.765 77 K HN 0.097 nan 8.250 nan 0.000 0.474 78 E N 1.386 121.607 120.200 0.035 0.000 2.269 78 E HA -0.209 4.141 4.350 0.000 0.000 0.223 78 E C -0.723 175.884 176.600 0.012 0.000 1.244 78 E CA 0.092 56.508 56.400 0.027 0.000 0.713 78 E CB -1.799 27.909 29.700 0.014 0.000 1.178 78 E HN 0.334 nan 8.360 nan 0.000 0.370 79 L N 0.072 121.307 121.223 0.022 0.000 2.467 79 L HA 0.052 4.392 4.340 0.000 0.000 0.270 79 L C 1.613 178.495 176.870 0.020 0.000 1.205 79 L CA 0.183 55.024 54.840 0.002 0.000 0.828 79 L CB 0.168 42.229 42.059 0.003 0.000 1.101 79 L HN 0.134 nan 8.230 nan 0.000 0.479 80 N N 0.833 119.536 118.700 0.006 0.000 2.376 80 N HA 0.142 4.882 4.740 0.000 0.000 0.177 80 N C -0.527 175.006 175.510 0.037 0.000 1.024 80 N CA 0.335 53.390 53.050 0.010 0.000 0.893 80 N CB 0.289 38.768 38.487 -0.013 0.000 0.980 80 N HN 0.338 nan 8.380 nan 0.000 0.439 81 L N -0.012 121.242 121.223 0.052 0.000 2.505 81 L HA 0.540 4.880 4.340 0.000 0.000 0.259 81 L C -2.034 174.903 176.870 0.111 0.000 0.952 81 L CA -0.588 54.301 54.840 0.082 0.000 0.840 81 L CB 1.882 43.994 42.059 0.087 0.000 1.358 81 L HN -0.121 nan 8.230 nan 0.000 0.409 82 I N 5.285 125.940 120.570 0.143 0.000 2.478 82 I HA 0.413 4.583 4.170 0.000 0.000 0.287 82 I C -1.155 175.060 176.117 0.163 0.000 1.042 82 I CA -0.507 60.915 61.300 0.203 0.000 1.067 82 I CB 1.931 40.089 38.000 0.263 0.000 1.233 82 I HN 0.426 nan 8.210 nan 0.000 0.431 83 L N 5.944 127.263 121.223 0.159 0.000 2.280 83 L HA 0.457 4.797 4.340 0.000 0.000 0.287 83 L C 0.339 177.281 176.870 0.121 0.000 1.023 83 L CA -0.536 54.376 54.840 0.120 0.000 0.819 83 L CB 1.709 43.806 42.059 0.064 0.000 1.212 83 L HN 0.604 nan 8.230 nan 0.000 0.420 84 T N -0.932 113.676 114.554 0.089 0.000 2.907 84 T HA 0.427 4.777 4.350 0.000 0.000 0.284 84 T C -0.061 174.674 174.700 0.057 0.000 1.004 84 T CA -0.617 61.519 62.100 0.060 0.000 1.063 84 T CB 1.887 70.764 68.868 0.015 0.000 0.992 84 T HN 0.495 nan 8.240 nan 0.000 0.483 85 T N 1.284 115.870 114.554 0.053 0.000 2.847 85 T HA 0.655 5.005 4.350 0.000 0.000 0.291 85 T C 0.080 174.804 174.700 0.040 0.000 0.998 85 T CA 0.714 62.845 62.100 0.051 0.000 0.967 85 T CB -0.152 68.751 68.868 0.058 0.000 0.954 85 T HN 1.856 nan 8.240 nan 0.000 0.441 86 G N 2.342 111.164 108.800 0.037 0.000 2.587 86 G HA2 0.414 4.374 3.960 0.000 0.000 0.686 86 G HA3 0.414 4.374 3.960 0.000 0.000 0.686 86 G C 0.534 175.444 174.900 0.017 0.000 1.236 86 G CA 0.284 45.401 45.100 0.030 0.000 0.820 86 G HN 2.052 nan 8.290 nan 0.000 0.645 87 G N -1.239 107.572 108.800 0.018 0.000 2.176 87 G HA2 0.123 4.083 3.960 0.000 0.000 0.252 87 G HA3 0.123 4.083 3.960 0.000 0.000 0.252 87 G C 1.002 175.912 174.900 0.016 0.000 1.024 87 G CA 1.666 46.771 45.100 0.008 0.000 0.755 87 G HN 2.597 nan 8.290 nan 0.000 0.507 88 T N -2.689 111.888 114.554 0.039 0.000 3.182 88 T HA 0.603 4.953 4.350 0.000 0.000 0.277 88 T C 1.245 175.998 174.700 0.089 0.000 1.013 88 T CA 0.903 63.033 62.100 0.050 0.000 0.900 88 T CB 1.167 70.069 68.868 0.056 0.000 1.098 88 T HN 1.233 nan 8.240 nan 0.000 0.543 89 G N 0.333 109.196 108.800 0.106 0.000 2.606 89 G HA2 0.523 4.484 3.960 0.000 0.000 0.262 89 G HA3 0.523 4.484 3.960 0.000 0.000 0.262 89 G C -0.174 174.878 174.900 0.254 0.000 1.394 89 G CA -0.859 44.360 45.100 0.199 0.000 1.044 89 G HN 0.119 nan 8.290 nan 0.000 0.553 90 F N 0.952 120.906 119.950 0.006 0.000 2.615 90 F HA 0.345 4.872 4.527 0.000 0.000 0.297 90 F C 2.186 177.987 175.800 0.001 0.000 1.124 90 F CA -0.131 57.871 58.000 0.003 0.000 1.451 90 F CB -0.382 38.621 39.000 0.004 0.000 1.103 90 F HN 0.339 nan 8.300 nan 0.000 0.569 91 A N 1.156 124.074 122.820 0.163 0.000 2.565 91 A HA 0.044 4.364 4.320 0.000 0.000 0.237 91 A C -1.176 176.430 177.584 0.037 0.000 1.053 91 A CA -0.814 51.274 52.037 0.086 0.000 0.755 91 A CB -0.460 18.579 19.000 0.064 0.000 0.980 91 A HN 0.131 nan 8.150 nan 0.000 0.506 92 P HA -0.221 nan 4.420 nan 0.000 0.220 92 P C 1.241 178.531 177.300 -0.016 0.000 1.155 92 P CA 1.736 64.834 63.100 -0.003 0.000 0.880 92 P CB 0.070 31.772 31.700 0.003 0.000 0.790 93 R N -1.427 119.069 120.500 -0.008 0.000 2.276 93 R HA 0.034 4.374 4.340 0.000 0.000 0.196 93 R C -0.055 176.231 176.300 -0.024 0.000 0.961 93 R CA 0.285 56.374 56.100 -0.019 0.000 1.024 93 R CB -0.495 29.797 30.300 -0.014 0.000 0.940 93 R HN 0.231 nan 8.270 nan 0.000 0.480 94 D N 1.500 121.892 120.400 -0.014 0.000 2.359 94 D HA -0.023 4.617 4.640 0.000 0.000 0.273 94 D C 0.827 177.107 176.300 -0.035 0.000 1.362 94 D CA 0.380 54.372 54.000 -0.014 0.000 1.010 94 D CB 0.882 41.689 40.800 0.012 0.000 1.090 94 D HN 0.027 nan 8.370 nan 0.000 0.521 95 V N -0.073 119.815 119.914 -0.042 0.000 3.159 95 V HA 0.111 4.231 4.120 0.000 0.000 0.333 95 V C 1.514 177.577 176.094 -0.052 0.000 1.424 95 V CA -0.321 61.948 62.300 -0.052 0.000 1.125 95 V CB 0.346 32.134 31.823 -0.058 0.000 1.075 95 V HN 0.218 nan 8.190 nan 0.000 0.482 96 T N 2.130 116.658 114.554 -0.043 0.000 2.684 96 T HA -0.048 4.303 4.350 0.000 0.000 0.267 96 T C -0.242 174.437 174.700 -0.035 0.000 1.036 96 T CA 2.626 64.699 62.100 -0.044 0.000 1.148 96 T CB -0.977 67.874 68.868 -0.029 0.000 0.863 96 T HN 0.510 nan 8.240 nan 0.000 0.436 97 P HA -0.024 nan 4.420 nan 0.000 0.216 97 P C 1.293 178.575 177.300 -0.030 0.000 1.153 97 P CA 1.042 64.130 63.100 -0.019 0.000 0.848 97 P CB -0.008 31.683 31.700 -0.015 0.000 0.787 98 E N -0.354 119.823 120.200 -0.040 0.000 2.110 98 E HA -0.117 4.233 4.350 0.000 0.000 0.193 98 E C 2.118 178.691 176.600 -0.044 0.000 0.988 98 E CA 1.491 57.865 56.400 -0.043 0.000 0.804 98 E CB -1.237 28.433 29.700 -0.050 0.000 0.745 98 E HN 0.136 nan 8.360 nan 0.000 0.458 99 A N 0.089 122.878 122.820 -0.052 0.000 1.930 99 A HA -0.150 4.170 4.320 0.000 0.000 0.217 99 A C 2.327 179.879 177.584 -0.053 0.000 1.175 99 A CA 1.880 53.881 52.037 -0.060 0.000 0.627 99 A CB -0.879 18.073 19.000 -0.079 0.000 0.815 99 A HN 0.264 nan 8.150 nan 0.000 0.443 100 T N 0.046 114.574 114.554 -0.044 0.000 2.788 100 T HA -0.124 4.226 4.350 0.000 0.000 0.268 100 T C 1.887 176.574 174.700 -0.022 0.000 1.044 100 T CA 1.667 63.748 62.100 -0.031 0.000 1.139 100 T CB -0.177 68.681 68.868 -0.017 0.000 0.867 100 T HN 0.513 nan 8.240 nan 0.000 0.454 101 K N 0.862 121.248 120.400 -0.022 0.000 2.147 101 K HA -0.059 4.261 4.320 0.000 0.000 0.205 101 K C 2.203 178.791 176.600 -0.020 0.000 1.049 101 K CA 1.019 57.295 56.287 -0.018 0.000 0.936 101 K CB -0.023 32.465 32.500 -0.020 0.000 0.722 101 K HN 0.486 nan 8.250 nan 0.000 0.446 102 E N 0.337 120.521 120.200 -0.027 0.000 2.427 102 E HA -0.092 4.258 4.350 0.000 0.000 0.196 102 E C 1.713 178.299 176.600 -0.025 0.000 1.028 102 E CA 0.969 57.353 56.400 -0.027 0.000 0.864 102 E CB 0.341 30.021 29.700 -0.033 0.000 0.813 102 E HN 0.232 nan 8.360 nan 0.000 0.514 103 V N -0.994 118.906 119.914 -0.024 0.000 3.570 103 V HA 0.184 4.304 4.120 0.000 0.000 0.257 103 V C 0.988 177.077 176.094 -0.008 0.000 1.272 103 V CA -0.337 61.951 62.300 -0.020 0.000 1.079 103 V CB -0.377 31.428 31.823 -0.030 0.000 0.829 103 V HN 0.107 nan 8.190 nan 0.000 0.454 104 I N -0.709 119.858 120.570 -0.005 0.000 2.720 104 I HA 0.434 4.604 4.170 0.000 0.000 0.287 104 I C 1.028 177.147 176.117 0.003 0.000 1.090 104 I CA 0.022 61.324 61.300 0.004 0.000 1.384 104 I CB 0.958 38.962 38.000 0.007 0.000 1.420 104 I HN 0.051 nan 8.210 nan 0.000 0.575 105 E N 3.208 123.412 120.200 0.008 0.000 2.244 105 E HA 0.210 4.560 4.350 0.000 0.000 0.196 105 E C -0.163 176.442 176.600 0.007 0.000 0.939 105 E CA 0.238 56.642 56.400 0.007 0.000 0.884 105 E CB 0.446 30.151 29.700 0.009 0.000 0.850 105 E HN 0.588 nan 8.360 nan 0.000 0.481 106 R N 1.018 121.524 120.500 0.010 0.000 2.575 106 R HA 0.316 4.656 4.340 0.000 0.000 0.293 106 R C -0.900 175.408 176.300 0.012 0.000 0.983 106 R CA -0.427 55.679 56.100 0.010 0.000 0.887 106 R CB 2.391 32.698 30.300 0.012 0.000 1.184 106 R HN -0.018 nan 8.270 nan 0.000 0.445 107 E N 1.389 121.595 120.200 0.010 0.000 2.313 107 E HA 0.411 4.762 4.350 0.000 0.000 0.272 107 E C -0.819 175.789 176.600 0.014 0.000 1.038 107 E CA -0.378 56.029 56.400 0.011 0.000 0.863 107 E CB 1.325 31.029 29.700 0.008 0.000 1.060 107 E HN 0.693 nan 8.360 nan 0.000 0.402 108 A N 5.739 128.569 122.820 0.018 0.000 3.047 108 A HA 0.283 4.603 4.320 0.000 0.000 0.337 108 A C -1.774 175.820 177.584 0.017 0.000 1.143 108 A CA -1.183 50.866 52.037 0.019 0.000 0.905 108 A CB 0.321 19.337 19.000 0.027 0.000 1.088 108 A HN 0.558 nan 8.150 nan 0.000 0.488 109 P HA -0.206 nan 4.420 nan 0.000 0.216 109 P C 1.679 178.982 177.300 0.006 0.000 1.150 109 P CA 2.109 65.215 63.100 0.009 0.000 0.843 109 P CB 0.052 31.754 31.700 0.004 0.000 0.787 110 G N -0.015 108.788 108.800 0.004 0.000 2.442 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 110 G C 1.650 176.552 174.900 0.004 0.000 1.141 110 G CA 0.881 45.981 45.100 -0.001 0.000 0.763 110 G HN 0.215 nan 8.290 nan 0.000 0.554 111 M N 0.564 120.175 119.600 0.018 0.000 2.200 111 M HA 0.086 4.566 4.480 0.000 0.000 0.265 111 M C 3.070 179.393 176.300 0.038 0.000 1.066 111 M CA 1.209 56.529 55.300 0.032 0.000 1.127 111 M CB -0.273 32.355 32.600 0.046 0.000 1.379 111 M HN 0.307 nan 8.290 nan 0.000 0.420 112 A N 0.633 123.472 122.820 0.032 0.000 1.930 112 A HA -0.145 4.175 4.320 0.000 0.000 0.217 112 A C 2.110 179.703 177.584 0.015 0.000 1.175 112 A CA 1.227 53.285 52.037 0.034 0.000 0.627 112 A CB -0.745 18.272 19.000 0.029 0.000 0.815 112 A HN 0.427 nan 8.150 nan 0.000 0.443 113 L N -0.089 121.134 121.223 -0.001 0.000 2.017 113 L HA -0.050 4.291 4.340 0.000 0.000 0.208 113 L C 2.620 179.457 176.870 -0.054 0.000 1.073 113 L CA 2.246 57.072 54.840 -0.023 0.000 0.745 113 L CB -0.938 41.107 42.059 -0.022 0.000 0.894 113 L HN 0.331 nan 8.230 nan 0.000 0.432 114 A N -0.371 122.421 122.820 -0.046 0.000 1.883 114 A HA -0.273 4.047 4.320 0.000 0.000 0.217 114 A C 2.287 179.770 177.584 -0.169 0.000 1.186 114 A CA 2.497 54.482 52.037 -0.086 0.000 0.624 114 A CB -0.637 18.351 19.000 -0.020 0.000 0.822 114 A HN 0.577 nan 8.150 nan 0.000 0.444 115 M N -0.893 118.684 119.600 -0.037 0.000 2.175 115 M HA -0.035 4.446 4.480 0.000 0.000 0.264 115 M C 2.116 178.373 176.300 -0.072 0.000 1.063 115 M CA 1.130 56.453 55.300 0.039 0.000 1.119 115 M CB -0.431 32.281 32.600 0.186 0.000 1.377 115 M HN 0.357 nan 8.290 nan 0.000 0.415 116 L N -0.403 120.786 121.223 -0.057 0.000 2.072 116 L HA -0.165 4.175 4.340 0.000 0.000 0.205 116 L C 2.571 179.373 176.870 -0.114 0.000 1.079 116 L CA 1.131 55.942 54.840 -0.048 0.000 0.752 116 L CB -0.423 41.626 42.059 -0.016 0.000 0.906 116 L HN 0.356 nan 8.230 nan 0.000 0.436 117 M N -0.614 118.887 119.600 -0.166 0.000 2.117 117 M HA -0.130 4.350 4.480 0.000 0.000 0.262 117 M C 2.299 178.425 176.300 -0.291 0.000 1.065 117 M CA 1.877 57.067 55.300 -0.183 0.000 1.114 117 M CB -0.834 31.663 32.600 -0.170 0.000 1.361 117 M HN 0.350 nan 8.290 nan 0.000 0.408 118 G N -0.576 107.867 108.800 -0.595 0.000 2.422 118 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 118 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 118 G C 1.577 176.261 174.900 -0.361 0.000 1.146 118 G CA 1.221 45.710 45.100 -1.017 0.000 0.769 118 G HN 0.443 nan 8.290 nan 0.000 0.547 119 S N 0.460 116.067 115.700 -0.156 0.000 2.357 119 S HA 0.055 4.526 4.470 0.000 0.000 0.221 119 S C 2.182 176.790 174.600 0.013 0.000 1.031 119 S CA 0.541 58.776 58.200 0.057 0.000 0.982 119 S CB -0.219 63.032 63.200 0.085 0.000 0.853 119 S HN 0.282 nan 8.310 nan 0.000 0.458 120 L N 1.809 123.012 121.223 -0.032 0.000 2.362 120 L HA -0.014 4.327 4.340 0.000 0.000 0.219 120 L C 2.127 178.982 176.870 -0.026 0.000 1.134 120 L CA 0.647 55.472 54.840 -0.025 0.000 0.807 120 L CB -0.536 41.502 42.059 -0.035 0.000 0.927 120 L HN 0.291 nan 8.230 nan 0.000 0.447 121 N N -0.606 118.071 118.700 -0.040 0.000 2.354 121 N HA -0.098 4.642 4.740 0.000 0.000 0.179 121 N C 1.547 177.064 175.510 0.012 0.000 1.021 121 N CA 0.701 53.736 53.050 -0.025 0.000 0.887 121 N CB 0.293 38.751 38.487 -0.050 0.000 0.974 121 N HN 0.015 nan 8.380 nan 0.000 0.437 122 V N -1.614 118.322 119.914 0.037 0.000 2.426 122 V HA 0.138 4.258 4.120 0.000 0.000 0.242 122 V C 0.915 177.029 176.094 0.033 0.000 1.036 122 V CA 1.272 63.606 62.300 0.056 0.000 1.044 122 V CB 0.140 32.023 31.823 0.100 0.000 0.688 122 V HN 0.412 nan 8.190 nan 0.000 0.462 123 T N -0.767 113.802 114.554 0.026 0.000 2.982 123 T HA 0.328 4.678 4.350 0.000 0.000 0.321 123 T C -2.463 172.237 174.700 -0.001 0.000 1.229 123 T CA -0.999 61.108 62.100 0.011 0.000 1.044 123 T CB 2.176 71.053 68.868 0.014 0.000 1.184 123 T HN 0.022 nan 8.240 nan 0.000 0.477 124 P HA 0.032 nan 4.420 nan 0.000 0.228 124 P C 1.336 178.615 177.300 -0.035 0.000 1.151 124 P CA 0.424 63.511 63.100 -0.021 0.000 0.770 124 P CB 0.183 31.869 31.700 -0.023 0.000 0.786 125 L N -0.201 121.002 121.223 -0.033 0.000 2.610 125 L HA 0.134 4.474 4.340 0.000 0.000 0.232 125 L C 2.536 179.383 176.870 -0.039 0.000 1.149 125 L CA 1.016 55.823 54.840 -0.054 0.000 0.872 125 L CB -1.357 40.676 42.059 -0.043 0.000 0.992 125 L HN -0.008 nan 8.230 nan 0.000 0.447 126 G N -0.047 108.745 108.800 -0.013 0.000 2.471 126 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 126 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 126 G C 1.414 176.318 174.900 0.006 0.000 1.125 126 G CA 0.697 45.802 45.100 0.009 0.000 0.775 126 G HN 0.555 nan 8.290 nan 0.000 0.548 127 M N -0.636 118.953 119.600 -0.019 0.000 2.628 127 M HA 0.419 4.899 4.480 0.000 0.000 0.232 127 M C 1.265 177.556 176.300 -0.015 0.000 1.128 127 M CA 0.727 56.025 55.300 -0.003 0.000 1.040 127 M CB -0.043 32.550 32.600 -0.012 0.000 1.608 127 M HN 0.010 nan 8.290 nan 0.000 0.507 128 L N -0.125 121.051 121.223 -0.078 0.000 2.607 128 L HA 0.271 4.611 4.340 0.000 0.000 0.228 128 L C 0.805 177.764 176.870 0.148 0.000 1.123 128 L CA -0.252 54.478 54.840 -0.184 0.000 0.890 128 L CB 0.312 42.176 42.059 -0.325 0.000 1.103 128 L HN 0.275 nan 8.230 nan 0.000 0.468 129 S N 0.505 116.283 115.700 0.130 0.000 2.508 129 S HA 0.413 4.883 4.470 0.000 0.000 0.284 129 S C 0.487 175.177 174.600 0.150 0.000 1.192 129 S CA -0.526 57.757 58.200 0.138 0.000 1.070 129 S CB 0.603 63.860 63.200 0.095 0.000 1.004 129 S HN 0.276 nan 8.310 nan 0.000 0.493 130 R N 3.169 123.744 120.500 0.125 0.000 2.834 130 R HA 0.261 4.601 4.340 0.000 0.000 0.362 130 R C -2.545 173.786 176.300 0.051 0.000 1.147 130 R CA -1.343 54.806 56.100 0.081 0.000 1.125 130 R CB 0.570 30.897 30.300 0.045 0.000 1.361 130 R HN 0.484 nan 8.270 nan 0.000 0.598 131 P HA 0.043 nan 4.420 nan 0.000 0.269 131 P C -0.198 177.125 177.300 0.038 0.000 1.209 131 P CA 0.069 63.200 63.100 0.051 0.000 0.776 131 P CB 1.573 33.313 31.700 0.068 0.000 0.876 132 V N 3.040 122.973 119.914 0.032 0.000 2.680 132 V HA 0.348 4.468 4.120 0.000 0.000 0.309 132 V C -0.041 176.073 176.094 0.033 0.000 1.052 132 V CA -0.287 62.028 62.300 0.024 0.000 0.908 132 V CB 2.102 33.931 31.823 0.011 0.000 1.001 132 V HN 0.727 nan 8.190 nan 0.000 0.431 133 C N 3.243 122.562 119.300 0.033 0.000 2.441 133 C HA 0.993 5.453 4.460 0.000 0.000 0.318 133 C C 0.600 175.609 174.990 0.032 0.000 1.222 133 C CA -0.392 58.650 59.018 0.040 0.000 1.474 133 C CB 0.697 28.465 27.740 0.047 0.000 2.125 133 C HN 1.161 nan 8.230 nan 0.000 0.479 134 G N 1.838 110.659 108.800 0.034 0.000 2.649 134 G HA2 0.762 4.722 3.960 0.000 0.000 0.290 134 G HA3 0.762 4.722 3.960 0.000 0.000 0.290 134 G C -1.808 173.112 174.900 0.032 0.000 1.426 134 G CA -0.482 44.634 45.100 0.027 0.000 0.794 134 G HN 0.645 nan 8.290 nan 0.000 0.483 135 I N 0.112 120.698 120.570 0.027 0.000 2.509 135 I HA 0.632 4.802 4.170 0.000 0.000 0.293 135 I C -0.072 176.060 176.117 0.024 0.000 1.020 135 I CA -0.823 60.494 61.300 0.029 0.000 1.088 135 I CB 2.400 40.416 38.000 0.026 0.000 1.267 135 I HN 0.383 nan 8.210 nan 0.000 0.430 136 R N 4.208 124.725 120.500 0.029 0.000 2.510 136 R HA 0.547 4.887 4.340 0.000 0.000 0.294 136 R C 0.272 176.590 176.300 0.029 0.000 1.056 136 R CA 0.259 56.374 56.100 0.025 0.000 0.918 136 R CB 1.516 31.832 30.300 0.026 0.000 1.187 136 R HN 0.916 nan 8.270 nan 0.000 0.437 137 G N 4.475 113.288 108.800 0.023 0.000 2.591 137 G HA2 -0.436 3.524 3.960 0.000 0.000 0.298 137 G HA3 -0.436 3.524 3.960 0.000 0.000 0.298 137 G C 0.153 175.066 174.900 0.021 0.000 1.195 137 G CA 0.657 45.770 45.100 0.022 0.000 0.989 137 G HN 0.699 nan 8.290 nan 0.000 0.551 138 K N 0.280 120.692 120.400 0.021 0.000 2.446 138 K HA 0.371 4.691 4.320 0.000 0.000 0.203 138 K C 0.071 176.684 176.600 0.022 0.000 1.027 138 K CA 0.634 56.930 56.287 0.015 0.000 1.166 138 K CB 0.241 32.744 32.500 0.004 0.000 0.869 138 K HN 0.391 nan 8.250 nan 0.000 0.504 139 T N 2.025 116.600 114.554 0.035 0.000 2.794 139 T HA 0.336 4.686 4.350 0.000 0.000 0.280 139 T C -0.963 173.768 174.700 0.052 0.000 0.987 139 T CA -0.821 61.309 62.100 0.049 0.000 0.993 139 T CB 1.630 70.541 68.868 0.071 0.000 0.939 139 T HN 0.135 nan 8.240 nan 0.000 0.449 140 L N 4.244 125.502 121.223 0.059 0.000 2.295 140 L HA 0.673 5.013 4.340 0.000 0.000 0.285 140 L C -1.156 175.761 176.870 0.078 0.000 1.035 140 L CA -0.567 54.311 54.840 0.062 0.000 0.806 140 L CB 0.514 42.611 42.059 0.064 0.000 1.214 140 L HN 0.628 nan 8.230 nan 0.000 0.426 141 I N 6.181 126.793 120.570 0.071 0.000 2.389 141 I HA 0.416 4.586 4.170 0.000 0.000 0.288 141 I C -0.823 175.338 176.117 0.074 0.000 0.999 141 I CA -0.544 60.801 61.300 0.075 0.000 1.129 141 I CB 1.627 39.660 38.000 0.055 0.000 1.288 141 I HN 0.384 nan 8.210 nan 0.000 0.444 142 I N 5.207 125.831 120.570 0.090 0.000 2.406 142 I HA 0.311 4.481 4.170 0.000 0.000 0.290 142 I C -0.437 175.733 176.117 0.087 0.000 0.999 142 I CA -0.745 60.612 61.300 0.096 0.000 1.124 142 I CB 1.428 39.507 38.000 0.132 0.000 1.289 142 I HN 0.476 nan 8.210 nan 0.000 0.441 143 N N 7.081 125.825 118.700 0.073 0.000 2.406 143 N HA 0.461 5.201 4.740 0.000 0.000 0.251 143 N C -0.495 175.064 175.510 0.081 0.000 1.069 143 N CA -0.140 52.948 53.050 0.063 0.000 0.947 143 N CB 1.227 39.742 38.487 0.047 0.000 1.111 143 N HN 0.464 nan 8.380 nan 0.000 0.497 144 L N 3.555 124.827 121.223 0.081 0.000 2.334 144 L HA 0.595 4.935 4.340 0.000 0.000 0.272 144 L C -1.876 175.039 176.870 0.074 0.000 1.020 144 L CA -2.002 52.893 54.840 0.091 0.000 0.812 144 L CB 1.910 44.024 42.059 0.092 0.000 1.264 144 L HN 0.251 nan 8.230 nan 0.000 0.439 145 P HA 0.025 nan 4.420 nan 0.000 0.272 145 P C 0.327 177.660 177.300 0.054 0.000 1.240 145 P CA -0.216 62.924 63.100 0.067 0.000 0.791 145 P CB 0.773 32.517 31.700 0.073 0.000 0.978 146 G N 0.367 109.197 108.800 0.049 0.000 2.484 146 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 146 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 146 G C 0.709 175.633 174.900 0.040 0.000 1.130 146 G CA 0.378 45.504 45.100 0.044 0.000 0.784 146 G HN 0.700 nan 8.290 nan 0.000 0.543 147 S N -0.420 115.303 115.700 0.038 0.000 2.580 147 S HA 0.249 4.719 4.470 0.000 0.000 0.274 147 S C 1.251 175.866 174.600 0.025 0.000 1.329 147 S CA -0.087 58.132 58.200 0.031 0.000 1.036 147 S CB 2.061 65.279 63.200 0.030 0.000 0.919 147 S HN 0.291 nan 8.310 nan 0.000 0.515 148 K N 1.991 122.402 120.400 0.018 0.000 2.057 148 K HA -0.160 4.160 4.320 0.000 0.000 0.207 148 K C 2.107 178.710 176.600 0.005 0.000 1.049 148 K CA 1.541 57.833 56.287 0.008 0.000 0.931 148 K CB -0.282 32.220 32.500 0.004 0.000 0.714 148 K HN 0.758 nan 8.250 nan 0.000 0.440 149 K N -0.367 120.038 120.400 0.008 0.000 2.057 149 K HA -0.097 4.223 4.320 0.000 0.000 0.206 149 K C 2.066 178.667 176.600 0.003 0.000 1.050 149 K CA 1.588 57.877 56.287 0.003 0.000 0.935 149 K CB -0.309 32.196 32.500 0.008 0.000 0.715 149 K HN 0.326 nan 8.250 nan 0.000 0.439 150 G N 0.278 109.090 108.800 0.021 0.000 2.404 150 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 150 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 150 G C 1.535 176.458 174.900 0.037 0.000 1.174 150 G CA 1.047 46.169 45.100 0.037 0.000 0.780 150 G HN 0.495 nan 8.290 nan 0.000 0.537 151 S N -0.092 115.631 115.700 0.038 0.000 2.402 151 S HA -0.141 4.329 4.470 0.000 0.000 0.229 151 S C 2.194 176.826 174.600 0.052 0.000 1.021 151 S CA 1.619 59.848 58.200 0.049 0.000 0.974 151 S CB -0.285 62.933 63.200 0.029 0.000 0.800 151 S HN 0.534 nan 8.310 nan 0.000 0.484 152 Q N 1.059 120.872 119.800 0.021 0.000 2.049 152 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 152 Q C 2.125 178.124 176.000 -0.002 0.000 0.971 152 Q CA 1.338 57.164 55.803 0.038 0.000 0.833 152 Q CB -0.152 28.590 28.738 0.006 0.000 0.896 152 Q HN 0.727 nan 8.270 nan 0.000 0.434 153 E N -0.324 119.808 120.200 -0.113 0.000 2.077 153 E HA -0.183 4.167 4.350 0.000 0.000 0.193 153 E C 2.184 178.376 176.600 -0.679 0.000 0.989 153 E CA 1.242 57.418 56.400 -0.374 0.000 0.800 153 E CB -0.057 29.464 29.700 -0.300 0.000 0.746 153 E HN 0.438 nan 8.360 nan 0.000 0.452 154 C N 0.539 119.691 119.300 -0.245 0.000 2.440 154 C HA -0.120 4.340 4.460 0.000 0.000 0.278 154 C C 2.423 177.455 174.990 0.071 0.000 1.295 154 C CA 0.200 59.234 59.018 0.028 0.000 1.738 154 C CB -1.024 26.841 27.740 0.209 0.000 1.987 154 C HN 0.424 nan 8.230 nan 0.000 0.492 155 F N 1.899 121.805 119.950 -0.075 0.000 2.126 155 F HA -0.203 4.324 4.527 0.000 0.000 0.299 155 F C 2.438 178.208 175.800 -0.050 0.000 1.096 155 F CA 1.791 59.773 58.000 -0.029 0.000 1.255 155 F CB -0.691 38.290 39.000 -0.030 0.000 0.997 155 F HN 0.321 nan 8.300 nan 0.000 0.479 156 Q N -0.967 118.692 119.800 -0.235 0.000 2.167 156 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 156 Q C 2.154 178.044 176.000 -0.184 0.000 0.970 156 Q CA 1.465 57.086 55.803 -0.304 0.000 0.855 156 Q CB -0.397 28.186 28.738 -0.258 0.000 0.911 156 Q HN 0.385 nan 8.270 nan 0.000 0.438 157 F N 0.698 120.613 119.950 -0.059 0.000 2.171 157 F HA -0.162 4.365 4.527 0.000 0.000 0.300 157 F C 2.152 177.912 175.800 -0.067 0.000 1.090 157 F CA 0.903 58.877 58.000 -0.043 0.000 1.293 157 F CB -0.489 38.506 39.000 -0.008 0.000 1.013 157 F HN 0.149 nan 8.300 nan 0.000 0.486 158 I N -3.565 117.058 120.570 0.087 0.000 3.645 158 I HA 0.049 4.219 4.170 0.000 0.000 0.300 158 I C 2.062 178.124 176.117 -0.091 0.000 1.260 158 I CA 0.302 61.610 61.300 0.013 0.000 1.365 158 I CB -0.503 37.524 38.000 0.045 0.000 1.077 158 I HN -0.013 nan 8.210 nan 0.000 0.439 159 L N 2.852 123.917 121.223 -0.263 0.000 2.103 159 L HA -0.110 4.230 4.340 0.000 0.000 0.215 159 L C -0.488 176.313 176.870 -0.115 0.000 1.080 159 L CA 2.463 57.105 54.840 -0.330 0.000 0.764 159 L CB -1.597 40.154 42.059 -0.513 0.000 0.890 159 L HN 0.202 nan 8.230 nan 0.000 0.435 160 P HA -0.100 nan 4.420 nan 0.000 0.218 160 P C 1.062 178.420 177.300 0.097 0.000 1.149 160 P CA 1.762 64.877 63.100 0.025 0.000 0.817 160 P CB -0.084 31.620 31.700 0.005 0.000 0.785 161 A N -1.712 121.141 122.820 0.056 0.000 2.267 161 A HA 0.128 4.448 4.320 0.000 0.000 0.213 161 A C 1.905 179.595 177.584 0.178 0.000 1.192 161 A CA 0.083 52.174 52.037 0.090 0.000 0.851 161 A CB -1.066 17.934 19.000 -0.000 0.000 0.881 161 A HN 0.071 nan 8.150 nan 0.000 0.494 162 L N -0.200 121.088 121.223 0.109 0.000 2.046 162 L HA -0.106 4.234 4.340 0.000 0.000 0.208 162 L C -0.544 176.371 176.870 0.075 0.000 1.077 162 L CA 1.485 56.372 54.840 0.079 0.000 0.747 162 L CB -1.336 40.744 42.059 0.035 0.000 0.896 162 L HN 0.219 nan 8.230 nan 0.000 0.432 163 P HA -0.141 nan 4.420 nan 0.000 0.215 163 P C 1.065 178.290 177.300 -0.125 0.000 1.157 163 P CA 1.508 64.548 63.100 -0.100 0.000 0.863 163 P CB -0.041 31.511 31.700 -0.248 0.000 0.787 164 H N -0.749 118.329 119.070 0.013 0.000 2.395 164 H HA 0.066 4.622 4.556 0.000 0.000 0.299 164 H C 1.972 177.308 175.328 0.014 0.000 1.070 164 H CA 1.328 57.385 56.048 0.015 0.000 1.356 164 H CB -1.271 28.498 29.762 0.012 0.000 1.401 164 H HN 0.036 nan 8.280 nan 0.000 0.524 165 A N 1.202 124.119 122.820 0.162 0.000 1.858 165 A HA -0.137 4.183 4.320 0.000 0.000 0.216 165 A C 2.374 179.991 177.584 0.055 0.000 1.190 165 A CA 1.696 53.787 52.037 0.090 0.000 0.617 165 A CB -0.854 18.193 19.000 0.079 0.000 0.827 165 A HN 0.355 nan 8.150 nan 0.000 0.443 166 I N -0.389 120.205 120.570 0.040 0.000 2.226 166 I HA -0.244 3.926 4.170 0.000 0.000 0.245 166 I C 2.061 178.167 176.117 -0.020 0.000 1.100 166 I CA 1.544 62.850 61.300 0.009 0.000 1.374 166 I CB -0.430 37.569 38.000 -0.001 0.000 1.057 166 I HN 0.317 nan 8.210 nan 0.000 0.413 167 D N 0.786 121.176 120.400 -0.016 0.000 2.144 167 D HA -0.131 4.509 4.640 0.000 0.000 0.199 167 D C 2.357 178.661 176.300 0.006 0.000 0.984 167 D CA 1.226 55.212 54.000 -0.023 0.000 0.834 167 D CB -0.015 40.796 40.800 0.017 0.000 0.955 167 D HN 0.305 nan 8.370 nan 0.000 0.465 168 L N 0.291 121.532 121.223 0.030 0.000 2.131 168 L HA -0.124 4.216 4.340 0.000 0.000 0.210 168 L C 2.340 179.222 176.870 0.019 0.000 1.092 168 L CA 0.574 55.434 54.840 0.034 0.000 0.759 168 L CB -0.155 41.930 42.059 0.044 0.000 0.903 168 L HN 0.031 nan 8.230 nan 0.000 0.435 169 L N -1.309 119.920 121.223 0.010 0.000 2.509 169 L HA 0.003 4.343 4.340 0.000 0.000 0.222 169 L C 2.497 179.361 176.870 -0.010 0.000 1.123 169 L CA 0.140 54.984 54.840 0.006 0.000 0.856 169 L CB -0.323 41.743 42.059 0.011 0.000 0.985 169 L HN 0.136 nan 8.230 nan 0.000 0.456 170 R N 0.413 120.892 120.500 -0.034 0.000 2.133 170 R HA -0.174 4.167 4.340 0.000 0.000 0.247 170 R C 0.779 177.064 176.300 -0.025 0.000 1.151 170 R CA 1.452 57.516 56.100 -0.061 0.000 0.971 170 R CB -0.186 30.029 30.300 -0.142 0.000 0.866 170 R HN 0.348 nan 8.270 nan 0.000 0.447 171 D N -0.042 120.357 120.400 -0.002 0.000 2.358 171 D HA 0.142 4.782 4.640 0.000 0.000 0.224 171 D C -0.165 176.141 176.300 0.011 0.000 1.123 171 D CA 0.084 54.090 54.000 0.010 0.000 0.833 171 D CB 0.418 41.232 40.800 0.022 0.000 0.946 171 D HN 0.206 nan 8.370 nan 0.000 0.505 172 A N 0.783 123.608 122.820 0.008 0.000 2.313 172 A HA 0.481 4.801 4.320 0.000 0.000 0.261 172 A C 0.239 177.830 177.584 0.011 0.000 1.090 172 A CA -0.376 51.668 52.037 0.011 0.000 0.807 172 A CB 0.341 19.348 19.000 0.012 0.000 1.055 172 A HN 0.190 nan 8.150 nan 0.000 0.492 173 I N -1.615 118.962 120.570 0.012 0.000 2.562 173 I HA 0.574 4.744 4.170 0.000 0.000 0.301 173 I C -0.322 175.803 176.117 0.013 0.000 1.003 173 I CA -0.874 60.433 61.300 0.012 0.000 1.127 173 I CB 1.519 39.526 38.000 0.011 0.000 1.304 173 I HN 0.154 nan 8.210 nan 0.000 0.446 174 V N 6.014 125.937 119.914 0.014 0.000 2.370 174 V HA 0.143 4.263 4.120 0.000 0.000 0.257 174 V C 1.500 177.602 176.094 0.014 0.000 1.064 174 V CA -0.182 62.128 62.300 0.017 0.000 0.975 174 V CB -0.225 31.609 31.823 0.019 0.000 1.067 174 V HN 0.806 nan 8.190 nan 0.000 0.485 175 K N 3.112 123.520 120.400 0.013 0.000 2.071 175 K HA -0.246 4.074 4.320 0.000 0.000 0.217 175 K C 1.956 178.562 176.600 0.009 0.000 1.054 175 K CA 2.168 58.461 56.287 0.010 0.000 0.937 175 K CB -0.340 32.166 32.500 0.009 0.000 0.719 175 K HN 0.780 nan 8.250 nan 0.000 0.454 176 V N -0.443 119.477 119.914 0.010 0.000 2.660 176 V HA -0.223 3.897 4.120 0.000 0.000 0.257 176 V C 1.685 177.784 176.094 0.009 0.000 1.088 176 V CA 1.593 63.898 62.300 0.009 0.000 1.106 176 V CB -0.408 31.422 31.823 0.010 0.000 0.686 176 V HN 0.185 nan 8.190 nan 0.000 0.481 177 K N 0.504 120.911 120.400 0.011 0.000 2.211 177 K HA 0.047 4.367 4.320 0.000 0.000 0.201 177 K C 2.104 178.710 176.600 0.009 0.000 1.052 177 K CA 1.344 57.637 56.287 0.010 0.000 0.973 177 K CB -0.004 32.503 32.500 0.012 0.000 0.766 177 K HN 0.624 nan 8.250 nan 0.000 0.466 178 E N 1.305 121.510 120.200 0.009 0.000 2.051 178 E HA -0.064 4.286 4.350 0.000 0.000 0.189 178 E C 1.859 178.463 176.600 0.007 0.000 0.979 178 E CA 0.802 57.206 56.400 0.008 0.000 0.803 178 E CB -0.122 29.583 29.700 0.008 0.000 0.761 178 E HN -0.100 nan 8.360 nan 0.000 0.451 179 V N 0.569 120.486 119.914 0.006 0.000 2.469 179 V HA -0.274 3.846 4.120 0.000 0.000 0.251 179 V C 2.707 178.804 176.094 0.005 0.000 1.064 179 V CA 2.608 64.912 62.300 0.005 0.000 1.066 179 V CB -1.482 30.343 31.823 0.005 0.000 0.667 179 V HN 0.686 nan 8.190 nan 0.000 0.461 180 H N -0.960 118.114 119.070 0.006 0.000 2.436 180 H HA 0.201 4.757 4.556 0.000 0.000 0.294 180 H C 1.316 176.647 175.328 0.005 0.000 1.048 180 H CA 1.253 57.304 56.048 0.005 0.000 1.353 180 H CB -0.761 29.005 29.762 0.006 0.000 1.414 180 H HN 0.678 nan 8.280 nan 0.000 0.536 181 D N 0.000 120.403 120.400 0.006 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 54.003 54.000 0.006 0.000 0.868 181 D CB 0.000 40.804 40.800 0.006 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683