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 2vco_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.694 175.800 -0.177 0.000 0.967 1 F CA 0.000 57.886 58.000 -0.190 0.000 1.383 1 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 2 A N 3.454 125.679 122.820 -0.992 0.000 2.593 2 A HA 0.912 5.233 4.320 0.002 0.000 0.290 2 A C -1.635 175.536 177.584 -0.689 0.000 1.126 2 A CA -0.633 51.086 52.037 -0.529 0.000 0.695 2 A CB 1.466 20.405 19.000 -0.102 0.000 1.290 2 A HN 1.015 nan 8.150 nan 0.000 0.414 3 c N 0.093 118.583 118.600 -0.184 0.000 2.889 3 c HA 0.890 5.461 4.570 0.002 0.000 0.307 3 c C -0.391 173.848 174.090 0.248 0.000 1.251 3 c CA -0.691 55.643 56.329 0.008 0.000 1.593 3 c CB 1.778 44.385 42.510 0.162 0.000 2.104 3 c HN 1.052 nan 8.230 nan 0.000 0.476 4 K N -0.314 120.257 120.400 0.286 0.000 2.512 4 K HA 0.784 5.105 4.320 0.002 0.000 0.263 4 K C -0.764 176.029 176.600 0.320 0.000 0.966 4 K CA -0.251 56.212 56.287 0.293 0.000 0.851 4 K CB 1.585 34.194 32.500 0.181 0.000 1.395 4 K HN 0.720 nan 8.250 nan 0.000 0.440 5 T N -1.645 113.086 114.554 0.296 0.000 2.918 5 T HA 0.442 4.793 4.350 0.002 0.000 0.283 5 T C 1.397 176.245 174.700 0.246 0.000 1.001 5 T CA -0.250 62.003 62.100 0.256 0.000 1.041 5 T CB 1.562 70.572 68.868 0.237 0.000 1.028 5 T HN 0.708 nan 8.240 nan 0.000 0.511 6 A N 1.832 124.830 122.820 0.295 0.000 1.881 6 A HA -0.161 4.161 4.320 0.002 0.000 0.219 6 A C 1.698 179.337 177.584 0.091 0.000 1.215 6 A CA 1.763 53.936 52.037 0.227 0.000 0.648 6 A CB -0.821 18.333 19.000 0.256 0.000 0.832 6 A HN 0.898 nan 8.150 nan 0.000 0.455 7 N N -0.773 117.986 118.700 0.098 0.000 2.696 7 N HA 0.409 5.150 4.740 0.002 0.000 0.308 7 N C 0.055 175.606 175.510 0.067 0.000 1.915 7 N CA 0.758 53.843 53.050 0.059 0.000 0.906 7 N CB 0.600 39.112 38.487 0.041 0.000 1.284 7 N HN 0.568 nan 8.380 nan 0.000 0.488 8 G N -0.754 108.097 108.800 0.084 0.000 2.649 8 G HA2 -0.007 3.955 3.960 0.002 0.000 0.078 8 G HA3 -0.007 3.955 3.960 0.002 0.000 0.078 8 G C -0.774 174.189 174.900 0.105 0.000 1.110 8 G CA -0.129 45.023 45.100 0.088 0.000 1.269 8 G HN 0.143 nan 8.290 nan 0.000 0.581 9 T N 0.393 115.028 114.554 0.136 0.000 2.849 9 T HA 0.636 4.987 4.350 0.002 0.000 0.284 9 T C 0.194 174.989 174.700 0.159 0.000 1.004 9 T CA 0.803 62.977 62.100 0.123 0.000 1.021 9 T CB 0.738 69.674 68.868 0.114 0.000 1.013 9 T HN 1.386 nan 8.240 nan 0.000 0.527 10 A N 2.589 125.478 122.820 0.115 0.000 2.356 10 A HA 0.792 5.113 4.320 0.002 0.000 0.323 10 A C -0.819 176.811 177.584 0.077 0.000 1.119 10 A CA -0.786 51.328 52.037 0.129 0.000 0.790 10 A CB 0.861 19.914 19.000 0.087 0.000 1.273 10 A HN 0.808 nan 8.150 nan 0.000 0.452 11 I N 2.746 123.377 120.570 0.102 0.000 2.362 11 I HA 0.366 4.538 4.170 0.002 0.000 0.289 11 I C -2.147 174.025 176.117 0.092 0.000 0.994 11 I CA -2.049 59.251 61.300 0.000 0.000 1.158 11 I CB 2.233 40.175 38.000 -0.096 0.000 1.315 11 I HN 0.499 nan 8.210 nan 0.000 0.451 12 P HA 0.268 nan 4.420 nan 0.000 0.279 12 P C -0.043 177.251 177.300 -0.011 0.000 1.276 12 P CA -0.509 62.584 63.100 -0.012 0.000 0.801 12 P CB 1.061 32.720 31.700 -0.068 0.000 1.127 13 I N 0.174 120.750 120.570 0.010 0.000 2.989 13 I HA -0.053 4.118 4.170 0.002 0.000 0.311 13 I C 1.707 177.659 176.117 -0.275 0.000 1.221 13 I CA 2.211 63.511 61.300 0.001 0.000 1.449 13 I CB -0.841 37.181 38.000 0.036 0.000 1.325 13 I HN 0.839 nan 8.210 nan 0.000 0.557 14 G N 3.354 111.769 108.800 -0.643 0.000 2.195 14 G HA2 0.013 3.974 3.960 0.002 0.000 0.224 14 G HA3 0.013 3.974 3.960 0.002 0.000 0.224 14 G C 0.586 174.717 174.900 -1.283 0.000 0.990 14 G CA -0.254 43.940 45.100 -1.510 0.000 0.639 14 G HN 1.648 nan 8.290 nan 0.000 0.514 15 G N -1.187 106.936 108.800 -1.129 0.000 2.660 15 G HA2 0.510 4.471 3.960 0.002 0.000 0.215 15 G HA3 0.510 4.471 3.960 0.002 0.000 0.215 15 G C 0.921 175.257 174.900 -0.941 0.000 1.345 15 G CA 0.933 45.110 45.100 -1.539 0.000 0.877 15 G HN 2.735 nan 8.290 nan 0.000 0.549 16 G N -2.646 105.702 108.800 -0.754 0.000 2.302 16 G HA2 0.635 4.596 3.960 0.002 0.000 0.276 16 G HA3 0.635 4.596 3.960 0.002 0.000 0.276 16 G C -0.463 174.153 174.900 -0.474 0.000 1.316 16 G CA 0.544 45.352 45.100 -0.488 0.000 0.988 16 G HN 2.268 nan 8.290 nan 0.000 0.479 17 S N -0.960 114.521 115.700 -0.365 0.000 2.595 17 S HA 1.001 5.473 4.470 0.002 0.000 0.281 17 S C -0.073 174.358 174.600 -0.282 0.000 1.117 17 S CA 0.098 58.093 58.200 -0.342 0.000 0.873 17 S CB 1.752 64.833 63.200 -0.198 0.000 1.108 17 S HN 2.244 nan 8.310 nan 0.000 0.477 18 A N 1.627 124.303 122.820 -0.240 0.000 2.606 18 A HA 0.780 5.101 4.320 0.002 0.000 0.293 18 A C -1.726 175.947 177.584 0.148 0.000 1.082 18 A CA -0.957 51.068 52.037 -0.021 0.000 0.685 18 A CB 1.121 20.150 19.000 0.049 0.000 1.284 18 A HN 0.661 nan 8.150 nan 0.000 0.408 19 N N 0.079 118.897 118.700 0.196 0.000 2.399 19 N HA 0.588 5.329 4.740 0.002 0.000 0.295 19 N C -1.329 174.343 175.510 0.270 0.000 1.048 19 N CA -0.208 52.988 53.050 0.242 0.000 0.886 19 N CB 2.030 40.613 38.487 0.160 0.000 1.185 19 N HN 0.365 nan 8.380 nan 0.000 0.487 20 V N 2.764 122.819 119.914 0.235 0.000 2.577 20 V HA 0.337 4.459 4.120 0.002 0.000 0.303 20 V C -1.032 175.112 176.094 0.084 0.000 1.042 20 V CA -0.752 61.678 62.300 0.216 0.000 0.872 20 V CB 0.916 32.861 31.823 0.203 0.000 0.998 20 V HN 0.497 nan 8.190 nan 0.000 0.423 21 Y N 3.553 123.948 120.300 0.158 0.000 2.334 21 Y HA 0.669 5.220 4.550 0.002 0.000 0.328 21 Y C 0.325 176.272 175.900 0.079 0.000 1.130 21 Y CA -0.595 57.585 58.100 0.133 0.000 1.163 21 Y CB 2.005 40.518 38.460 0.088 0.000 1.207 21 Y HN 0.544 nan 8.280 nan 0.000 0.471 22 V N 0.408 120.424 119.914 0.170 0.000 2.735 22 V HA 0.585 4.706 4.120 0.002 0.000 0.310 22 V C -0.805 175.333 176.094 0.073 0.000 1.061 22 V CA -1.225 61.123 62.300 0.081 0.000 0.913 22 V CB 1.948 33.774 31.823 0.005 0.000 1.005 22 V HN 0.675 nan 8.190 nan 0.000 0.428 23 N N 3.631 122.357 118.700 0.043 0.000 2.444 23 N HA 0.609 5.350 4.740 0.002 0.000 0.271 23 N C -0.800 174.710 175.510 -0.000 0.000 1.069 23 N CA -0.070 52.998 53.050 0.030 0.000 0.965 23 N CB 1.486 39.987 38.487 0.024 0.000 1.092 23 N HN 0.721 nan 8.380 nan 0.000 0.476 24 L N 1.033 122.258 121.223 0.002 0.000 2.342 24 L HA 0.583 4.924 4.340 0.002 0.000 0.271 24 L C 0.554 177.425 176.870 0.002 0.000 1.008 24 L CA -1.338 53.491 54.840 -0.018 0.000 0.818 24 L CB 1.557 43.596 42.059 -0.033 0.000 1.296 24 L HN 0.394 nan 8.230 nan 0.000 0.427 25 A N 3.414 126.235 122.820 0.002 0.000 2.548 25 A HA 0.216 4.537 4.320 0.002 0.000 0.247 25 A C -1.499 176.107 177.584 0.038 0.000 1.067 25 A CA -0.715 51.334 52.037 0.021 0.000 0.757 25 A CB -0.306 18.710 19.000 0.027 0.000 0.996 25 A HN 0.628 nan 8.150 nan 0.000 0.504 26 P HA 0.026 nan 4.420 nan 0.000 0.229 26 P C -0.102 177.233 177.300 0.059 0.000 1.160 26 P CA 0.824 63.952 63.100 0.047 0.000 0.777 26 P CB 0.073 31.796 31.700 0.038 0.000 0.814 27 V N 0.542 120.491 119.914 0.058 0.000 2.623 27 V HA 0.321 4.442 4.120 0.002 0.000 0.304 27 V C -0.449 175.689 176.094 0.073 0.000 1.054 27 V CA -0.796 61.542 62.300 0.062 0.000 0.882 27 V CB 2.739 34.589 31.823 0.044 0.000 1.002 27 V HN -0.273 nan 8.190 nan 0.000 0.424 28 V N 3.410 123.378 119.914 0.091 0.000 2.623 28 V HA 0.572 4.693 4.120 0.002 0.000 0.304 28 V C -0.488 175.641 176.094 0.058 0.000 1.054 28 V CA -0.910 61.449 62.300 0.099 0.000 0.882 28 V CB 1.985 33.922 31.823 0.190 0.000 1.002 28 V HN 0.807 nan 8.190 nan 0.000 0.424 29 N N 1.375 120.098 118.700 0.039 0.000 2.495 29 N HA 0.505 5.246 4.740 0.002 0.000 0.280 29 N C -0.160 175.349 175.510 -0.001 0.000 1.168 29 N CA -0.491 52.565 53.050 0.011 0.000 0.978 29 N CB 2.247 40.742 38.487 0.013 0.000 1.191 29 N HN 0.476 nan 8.380 nan 0.000 0.497 30 V N 0.776 120.674 119.914 -0.027 0.000 2.814 30 V HA 0.078 4.199 4.120 0.002 0.000 0.307 30 V C 1.531 177.623 176.094 -0.003 0.000 1.089 30 V CA 1.604 63.885 62.300 -0.031 0.000 1.212 30 V CB 0.196 31.996 31.823 -0.038 0.000 0.912 30 V HN 1.055 nan 8.190 nan 0.000 0.497 31 G N 3.342 112.147 108.800 0.008 0.000 2.179 31 G HA2 -0.223 3.739 3.960 0.002 0.000 0.260 31 G HA3 -0.223 3.739 3.960 0.002 0.000 0.260 31 G C 0.090 175.012 174.900 0.037 0.000 0.977 31 G CA 0.349 45.462 45.100 0.021 0.000 0.641 31 G HN 0.686 nan 8.290 nan 0.000 0.533 32 Q N -0.190 119.640 119.800 0.049 0.000 2.257 32 Q HA 0.506 4.847 4.340 0.002 0.000 0.262 32 Q C -0.265 175.800 176.000 0.108 0.000 0.997 32 Q CA -0.644 55.201 55.803 0.070 0.000 0.873 32 Q CB 1.170 29.947 28.738 0.066 0.000 1.312 32 Q HN 0.429 nan 8.270 nan 0.000 0.450 33 N N 1.097 119.869 118.700 0.119 0.000 2.430 33 N HA 0.335 5.077 4.740 0.002 0.000 0.292 33 N C -0.960 174.615 175.510 0.109 0.000 1.051 33 N CA -0.419 52.721 53.050 0.150 0.000 0.917 33 N CB 1.159 39.761 38.487 0.193 0.000 1.164 33 N HN 0.242 nan 8.380 nan 0.000 0.484 34 L N 2.420 123.706 121.223 0.106 0.000 2.367 34 L HA 0.265 4.606 4.340 0.002 0.000 0.275 34 L C -0.363 176.445 176.870 -0.103 0.000 1.129 34 L CA -0.502 54.337 54.840 -0.001 0.000 0.839 34 L CB 0.798 42.822 42.059 -0.058 0.000 1.133 34 L HN 0.223 nan 8.230 nan 0.000 0.453 35 V N 4.799 124.607 119.914 -0.175 0.000 2.357 35 V HA 0.256 4.377 4.120 0.002 0.000 0.284 35 V C 0.010 175.910 176.094 -0.323 0.000 1.018 35 V CA -0.560 61.507 62.300 -0.388 0.000 0.841 35 V CB 1.792 33.396 31.823 -0.365 0.000 0.991 35 V HN 0.433 nan 8.190 nan 0.000 0.437 36 V N 3.598 123.287 119.914 -0.376 0.000 2.275 36 V HA 0.332 4.453 4.120 0.002 0.000 0.272 36 V C -0.240 175.688 176.094 -0.277 0.000 1.028 36 V CA -0.512 61.626 62.300 -0.271 0.000 0.810 36 V CB 1.290 32.966 31.823 -0.244 0.000 1.043 36 V HN 0.838 nan 8.190 nan 0.000 0.453 37 D N 4.495 124.762 120.400 -0.222 0.000 2.411 37 D HA 0.231 4.872 4.640 0.002 0.000 0.225 37 D C 0.767 176.970 176.300 -0.161 0.000 1.156 37 D CA -0.444 53.440 54.000 -0.193 0.000 0.874 37 D CB 1.451 42.160 40.800 -0.150 0.000 1.034 37 D HN 0.190 nan 8.370 nan 0.000 0.502 38 L N 2.996 124.109 121.223 -0.184 0.000 2.552 38 L HA -0.048 4.293 4.340 0.002 0.000 0.227 38 L C 2.207 178.943 176.870 -0.224 0.000 1.146 38 L CA 0.692 55.423 54.840 -0.182 0.000 0.858 38 L CB -1.413 40.537 42.059 -0.182 0.000 0.969 38 L HN 0.442 nan 8.230 nan 0.000 0.451 39 S N -1.378 114.195 115.700 -0.212 0.000 2.481 39 S HA -0.109 4.363 4.470 0.002 0.000 0.231 39 S C 1.756 176.159 174.600 -0.329 0.000 0.996 39 S CA 1.030 59.073 58.200 -0.262 0.000 0.942 39 S CB -0.589 62.513 63.200 -0.164 0.000 0.768 39 S HN 0.545 nan 8.310 nan 0.000 0.520 40 T N -1.795 112.655 114.554 -0.173 0.000 3.129 40 T HA 0.261 4.613 4.350 0.002 0.000 0.251 40 T C 1.414 176.132 174.700 0.031 0.000 1.117 40 T CA 0.166 62.255 62.100 -0.019 0.000 1.034 40 T CB -0.090 68.797 68.868 0.031 0.000 0.968 40 T HN 0.516 nan 8.240 nan 0.000 0.526 41 Q N -0.278 119.416 119.800 -0.178 0.000 2.404 41 Q HA 0.446 4.788 4.340 0.002 0.000 0.262 41 Q C -0.070 175.838 176.000 -0.153 0.000 0.846 41 Q CA 0.126 55.907 55.803 -0.035 0.000 0.978 41 Q CB 1.071 29.794 28.738 -0.025 0.000 1.156 41 Q HN 0.501 nan 8.270 nan 0.000 0.548 42 I N 1.257 121.518 120.570 -0.515 0.000 2.389 42 I HA 0.365 4.536 4.170 0.002 0.000 0.288 42 I C -1.222 174.527 176.117 -0.612 0.000 0.999 42 I CA -0.624 60.385 61.300 -0.486 0.000 1.129 42 I CB 1.157 38.769 38.000 -0.647 0.000 1.288 42 I HN -0.099 nan 8.210 nan 0.000 0.444 43 F N 4.657 124.599 119.950 -0.015 0.000 2.540 43 F HA 0.611 5.140 4.527 0.002 0.000 0.317 43 F C -0.018 175.800 175.800 0.030 0.000 1.104 43 F CA -0.560 57.476 58.000 0.060 0.000 0.913 43 F CB 1.727 40.757 39.000 0.050 0.000 1.170 43 F HN 0.356 nan 8.300 nan 0.000 0.450 44 c N 1.912 120.636 118.600 0.208 0.000 3.044 44 c HA 0.791 5.362 4.570 0.002 0.000 0.315 44 c C -0.870 173.289 174.090 0.114 0.000 1.320 44 c CA -0.647 55.620 56.329 -0.102 0.000 1.582 44 c CB 2.247 44.386 42.510 -0.618 0.000 2.039 44 c HN 0.955 nan 8.230 nan 0.000 0.466 45 H N 0.250 119.141 119.070 -0.298 0.000 3.037 45 H HA 0.446 5.003 4.556 0.002 0.000 0.355 45 H C -1.781 173.499 175.328 -0.081 0.000 1.263 45 H CA -0.434 55.592 56.048 -0.037 0.000 1.129 45 H CB 0.999 30.742 29.762 -0.032 0.000 1.861 45 H HN 0.605 nan 8.280 nan 0.000 0.546 46 N N 0.701 119.458 118.700 0.095 0.000 2.455 46 N HA 0.043 4.784 4.740 0.002 0.000 0.280 46 N C 0.049 175.590 175.510 0.052 0.000 1.055 46 N CA -0.016 53.100 53.050 0.111 0.000 0.961 46 N CB 1.120 39.721 38.487 0.190 0.000 1.121 46 N HN 0.584 nan 8.380 nan 0.000 0.476 47 D N 2.117 122.516 120.400 -0.003 0.000 2.249 47 D HA -0.052 4.589 4.640 0.002 0.000 0.205 47 D C -0.326 175.691 176.300 -0.470 0.000 0.962 47 D CA 1.211 55.110 54.000 -0.169 0.000 0.860 47 D CB 0.387 41.103 40.800 -0.140 0.000 0.955 47 D HN 0.558 nan 8.370 nan 0.000 0.505 48 Y N -0.312 119.996 120.300 0.013 0.000 2.490 48 Y HA 0.221 4.773 4.550 0.002 0.000 0.346 48 Y C -1.813 174.072 175.900 -0.024 0.000 1.023 48 Y CA -1.591 56.495 58.100 -0.024 0.000 1.142 48 Y CB 1.470 39.877 38.460 -0.088 0.000 1.126 48 Y HN -0.104 nan 8.280 nan 0.000 0.647 49 P HA -0.134 nan 4.420 nan 0.000 0.221 49 P C 1.324 178.658 177.300 0.057 0.000 1.150 49 P CA 1.929 65.070 63.100 0.068 0.000 0.800 49 P CB 0.350 32.084 31.700 0.057 0.000 0.787 50 E N 0.264 120.500 120.200 0.060 0.000 2.347 50 E HA -0.082 4.269 4.350 0.002 0.000 0.196 50 E C 1.562 178.191 176.600 0.049 0.000 1.008 50 E CA 1.795 58.225 56.400 0.050 0.000 0.852 50 E CB -1.458 28.271 29.700 0.049 0.000 0.783 50 E HN 0.520 nan 8.360 nan 0.000 0.505 51 T N -3.528 111.055 114.554 0.048 0.000 2.986 51 T HA 0.480 4.832 4.350 0.002 0.000 0.264 51 T C 0.473 175.173 174.700 -0.001 0.000 0.964 51 T CA -0.166 61.947 62.100 0.021 0.000 0.895 51 T CB 0.078 68.934 68.868 -0.020 0.000 1.163 51 T HN 0.272 nan 8.240 nan 0.000 0.517 52 I N 1.509 122.078 120.570 -0.001 0.000 2.656 52 I HA 0.401 4.572 4.170 0.002 0.000 0.292 52 I C -1.079 175.030 176.117 -0.013 0.000 1.144 52 I CA -0.828 60.462 61.300 -0.016 0.000 1.038 52 I CB 2.720 40.667 38.000 -0.089 0.000 1.244 52 I HN -0.101 nan 8.210 nan 0.000 0.420 53 T N 3.890 118.402 114.554 -0.070 0.000 2.758 53 T HA 0.292 4.643 4.350 0.002 0.000 0.285 53 T C -0.658 173.790 174.700 -0.420 0.000 0.981 53 T CA -0.550 61.428 62.100 -0.203 0.000 0.965 53 T CB 0.806 69.528 68.868 -0.243 0.000 0.927 53 T HN 0.349 nan 8.240 nan 0.000 0.448 54 D N 2.258 122.485 120.400 -0.289 0.000 2.210 54 D HA 0.297 4.938 4.640 0.002 0.000 0.249 54 D C -0.616 175.459 176.300 -0.375 0.000 1.062 54 D CA -0.054 53.757 54.000 -0.314 0.000 0.891 54 D CB 1.208 41.951 40.800 -0.096 0.000 1.186 54 D HN 0.500 nan 8.370 nan 0.000 0.432 55 Y N -0.034 120.260 120.300 -0.010 0.000 2.364 55 Y HA 0.473 5.025 4.550 0.002 0.000 0.340 55 Y C 0.022 175.906 175.900 -0.027 0.000 0.975 55 Y CA -1.019 57.106 58.100 0.042 0.000 1.089 55 Y CB 1.954 40.436 38.460 0.037 0.000 1.192 55 Y HN -0.040 nan 8.280 nan 0.000 0.454 56 V N 2.920 122.997 119.914 0.272 0.000 2.525 56 V HA 0.441 4.563 4.120 0.002 0.000 0.299 56 V C -0.288 176.062 176.094 0.427 0.000 1.034 56 V CA -0.742 61.678 62.300 0.200 0.000 0.863 56 V CB 1.938 33.856 31.823 0.159 0.000 0.999 56 V HN 0.904 nan 8.190 nan 0.000 0.423 57 T N 2.308 117.043 114.554 0.302 0.000 2.950 57 T HA 0.714 5.065 4.350 0.002 0.000 0.288 57 T C -0.566 174.216 174.700 0.136 0.000 1.035 57 T CA -0.776 61.477 62.100 0.255 0.000 1.028 57 T CB 1.783 70.725 68.868 0.124 0.000 1.109 57 T HN 0.401 nan 8.240 nan 0.000 0.514 58 L N 2.334 123.332 121.223 -0.374 0.000 2.385 58 L HA 0.335 4.676 4.340 0.002 0.000 0.285 58 L C 1.542 178.349 176.870 -0.105 0.000 1.125 58 L CA 0.138 54.815 54.840 -0.272 0.000 0.890 58 L CB 0.057 41.634 42.059 -0.804 0.000 1.251 58 L HN 0.939 nan 8.230 nan 0.000 0.445 59 Q N 4.097 123.926 119.800 0.049 0.000 2.137 59 Q HA 0.008 4.350 4.340 0.002 0.000 0.198 59 Q C 0.234 176.246 176.000 0.020 0.000 0.960 59 Q CA 0.767 56.588 55.803 0.030 0.000 0.847 59 Q CB 0.416 29.192 28.738 0.063 0.000 0.915 59 Q HN 0.712 nan 8.270 nan 0.000 0.448 60 R N -1.318 119.219 120.500 0.063 0.000 2.579 60 R HA 0.427 4.768 4.340 0.002 0.000 0.260 60 R C -1.708 174.675 176.300 0.139 0.000 1.103 60 R CA -0.111 56.030 56.100 0.068 0.000 0.942 60 R CB 1.491 31.828 30.300 0.062 0.000 1.251 60 R HN 0.152 nan 8.270 nan 0.000 0.450 61 G N 1.274 110.167 108.800 0.154 0.000 2.513 61 G HA2 0.607 4.568 3.960 0.002 0.000 0.317 61 G HA3 0.607 4.568 3.960 0.002 0.000 0.317 61 G C -1.283 173.688 174.900 0.119 0.000 1.277 61 G CA -0.381 44.908 45.100 0.316 0.000 0.955 61 G HN 0.436 nan 8.290 nan 0.000 0.484 62 S N -0.776 115.010 115.700 0.142 0.000 2.549 62 S HA 0.819 5.290 4.470 0.002 0.000 0.280 62 S C -0.151 174.384 174.600 -0.108 0.000 1.109 62 S CA -0.406 57.713 58.200 -0.136 0.000 0.905 62 S CB 1.965 65.164 63.200 -0.002 0.000 1.081 62 S HN 1.214 nan 8.310 nan 0.000 0.477 63 A N 1.691 124.257 122.820 -0.424 0.000 2.325 63 A HA 0.895 5.216 4.320 0.002 0.000 0.333 63 A C -1.691 175.619 177.584 -0.456 0.000 1.155 63 A CA -0.407 51.498 52.037 -0.220 0.000 0.814 63 A CB 0.560 19.412 19.000 -0.248 0.000 1.206 63 A HN 0.724 nan 8.150 nan 0.000 0.482 64 Y N -0.112 120.188 120.300 -0.001 0.000 2.581 64 Y HA 0.559 5.110 4.550 0.002 0.000 0.345 64 Y C 1.172 177.074 175.900 0.003 0.000 1.036 64 Y CA 0.274 58.364 58.100 -0.015 0.000 1.042 64 Y CB 1.909 40.342 38.460 -0.046 0.000 1.289 64 Y HN 1.444 nan 8.280 nan 0.000 0.471 65 G N 1.101 109.994 108.800 0.155 0.000 2.651 65 G HA2 -0.348 3.613 3.960 0.002 0.000 0.315 65 G HA3 -0.348 3.613 3.960 0.002 0.000 0.315 65 G C 1.311 176.274 174.900 0.104 0.000 1.258 65 G CA 0.688 45.857 45.100 0.115 0.000 1.002 65 G HN 1.392 nan 8.290 nan 0.000 0.551 66 G N -1.005 107.864 108.800 0.115 0.000 2.421 66 G HA2 0.151 4.112 3.960 0.002 0.000 0.217 66 G HA3 0.151 4.112 3.960 0.002 0.000 0.217 66 G C 1.834 176.877 174.900 0.238 0.000 1.143 66 G CA 2.093 47.289 45.100 0.161 0.000 0.784 66 G HN 1.110 nan 8.290 nan 0.000 0.541 67 V N 0.700 120.701 119.914 0.146 0.000 2.307 67 V HA -0.113 4.009 4.120 0.002 0.000 0.245 67 V C 2.643 178.852 176.094 0.193 0.000 1.045 67 V CA 1.547 63.941 62.300 0.157 0.000 1.024 67 V CB -0.440 31.407 31.823 0.040 0.000 0.651 67 V HN 0.359 nan 8.190 nan 0.000 0.449 68 L N 1.113 122.390 121.223 0.090 0.000 2.012 68 L HA -0.170 4.171 4.340 0.002 0.000 0.210 68 L C 2.696 179.594 176.870 0.046 0.000 1.073 68 L CA 2.648 57.494 54.840 0.010 0.000 0.748 68 L CB -0.721 41.292 42.059 -0.077 0.000 0.891 68 L HN 0.507 nan 8.230 nan 0.000 0.431 69 S N -1.277 114.470 115.700 0.077 0.000 2.387 69 S HA -0.063 4.408 4.470 0.002 0.000 0.226 69 S C 1.539 176.184 174.600 0.075 0.000 1.026 69 S CA 1.144 59.383 58.200 0.065 0.000 0.972 69 S CB -0.415 62.822 63.200 0.061 0.000 0.814 69 S HN 0.613 nan 8.310 nan 0.000 0.477 70 N N -0.123 118.670 118.700 0.155 0.000 2.171 70 N HA 0.393 5.134 4.740 0.002 0.000 0.212 70 N C -1.265 174.165 175.510 -0.134 0.000 1.184 70 N CA 0.052 53.127 53.050 0.041 0.000 0.888 70 N CB 0.712 39.237 38.487 0.065 0.000 1.038 70 N HN 0.356 nan 8.380 nan 0.000 0.517 71 F N 0.341 120.315 119.950 0.040 0.000 2.599 71 F HA 0.401 4.930 4.527 0.002 0.000 0.311 71 F C 0.451 176.286 175.800 0.059 0.000 1.076 71 F CA -1.113 56.922 58.000 0.057 0.000 0.937 71 F CB 1.616 40.665 39.000 0.082 0.000 1.282 71 F HN -0.250 nan 8.300 nan 0.000 0.460 72 S N 0.371 116.210 115.700 0.231 0.000 2.681 72 S HA 0.993 5.464 4.470 0.002 0.000 0.299 72 S C -0.458 174.299 174.600 0.261 0.000 1.113 72 S CA -0.441 57.871 58.200 0.188 0.000 1.013 72 S CB 1.939 65.203 63.200 0.107 0.000 1.076 72 S HN 1.090 nan 8.310 nan 0.000 0.534 73 G N 0.097 109.055 108.800 0.264 0.000 2.690 73 G HA2 0.697 4.659 3.960 0.002 0.000 0.291 73 G HA3 0.697 4.659 3.960 0.002 0.000 0.291 73 G C -0.936 174.145 174.900 0.302 0.000 1.403 73 G CA -0.416 44.886 45.100 0.337 0.000 0.864 73 G HN 1.182 nan 8.290 nan 0.000 0.480 74 T N -2.671 112.048 114.554 0.276 0.000 2.906 74 T HA 0.735 5.086 4.350 0.002 0.000 0.295 74 T C -1.183 173.663 174.700 0.243 0.000 1.075 74 T CA -0.933 61.312 62.100 0.240 0.000 1.005 74 T CB 1.910 70.843 68.868 0.109 0.000 1.136 74 T HN 1.298 nan 8.240 nan 0.000 0.498 75 V N 1.147 121.208 119.914 0.244 0.000 2.495 75 V HA 0.635 4.756 4.120 0.002 0.000 0.298 75 V C -0.614 175.627 176.094 0.246 0.000 1.031 75 V CA -0.878 61.532 62.300 0.183 0.000 0.871 75 V CB 1.478 33.376 31.823 0.125 0.000 0.988 75 V HN 1.007 nan 8.190 nan 0.000 0.432 76 K N 5.625 126.161 120.400 0.226 0.000 2.263 76 K HA 0.366 4.688 4.320 0.002 0.000 0.272 76 K C -1.929 174.795 176.600 0.207 0.000 1.033 76 K CA -0.577 55.827 56.287 0.195 0.000 0.884 76 K CB 0.965 33.572 32.500 0.177 0.000 1.107 76 K HN 0.741 nan 8.250 nan 0.000 0.460 77 Y N 2.878 123.250 120.300 0.120 0.000 2.326 77 Y HA 0.116 4.667 4.550 0.002 0.000 0.331 77 Y C 0.060 175.996 175.900 0.060 0.000 0.962 77 Y CA -0.502 57.606 58.100 0.013 0.000 1.167 77 Y CB 1.520 39.965 38.460 -0.025 0.000 1.148 77 Y HN 0.796 nan 8.280 nan 0.000 0.463 78 S N 4.354 119.796 115.700 -0.430 0.000 3.559 78 S HA -0.198 4.273 4.470 0.002 0.000 0.369 78 S C 1.153 175.668 174.600 -0.141 0.000 0.987 78 S CA 1.909 59.892 58.200 -0.362 0.000 1.187 78 S CB -1.587 61.289 63.200 -0.541 0.000 0.914 78 S HN 2.231 nan 8.310 nan 0.000 0.480 79 G N -1.123 107.632 108.800 -0.076 0.000 2.217 79 G HA2 -0.246 3.716 3.960 0.002 0.000 0.246 79 G HA3 -0.246 3.716 3.960 0.002 0.000 0.246 79 G C 0.079 174.947 174.900 -0.053 0.000 0.990 79 G CA 0.324 45.392 45.100 -0.055 0.000 0.627 79 G HN 1.303 nan 8.290 nan 0.000 0.522 80 S N 0.132 115.818 115.700 -0.023 0.000 2.549 80 S HA 0.775 5.246 4.470 0.002 0.000 0.297 80 S C 0.036 174.490 174.600 -0.245 0.000 1.115 80 S CA -0.129 57.989 58.200 -0.137 0.000 1.059 80 S CB 1.928 65.066 63.200 -0.103 0.000 1.046 80 S HN 0.487 nan 8.310 nan 0.000 0.506 81 S N 1.383 116.808 115.700 -0.459 0.000 2.549 81 S HA 0.759 5.230 4.470 0.002 0.000 0.297 81 S C -1.418 172.795 174.600 -0.644 0.000 1.115 81 S CA -0.506 57.473 58.200 -0.369 0.000 1.059 81 S CB 0.520 63.579 63.200 -0.235 0.000 1.046 81 S HN 0.606 nan 8.310 nan 0.000 0.506 82 Y N 0.585 120.911 120.300 0.042 0.000 2.588 82 Y HA 0.475 5.026 4.550 0.002 0.000 0.343 82 Y C -2.526 173.425 175.900 0.085 0.000 1.065 82 Y CA -2.351 55.785 58.100 0.060 0.000 1.038 82 Y CB 1.116 39.621 38.460 0.075 0.000 1.297 82 Y HN 0.407 nan 8.280 nan 0.000 0.467 83 P HA 0.143 nan 4.420 nan 0.000 0.274 83 P C -1.130 176.323 177.300 0.254 0.000 1.231 83 P CA 0.148 63.359 63.100 0.186 0.000 0.790 83 P CB 0.925 32.692 31.700 0.111 0.000 0.951 84 F N 2.676 122.673 119.950 0.078 0.000 2.536 84 F HA 0.490 5.018 4.527 0.002 0.000 0.322 84 F C -2.634 173.191 175.800 0.042 0.000 1.144 84 F CA -2.901 55.136 58.000 0.061 0.000 0.924 84 F CB 1.376 40.419 39.000 0.071 0.000 1.181 84 F HN 0.137 nan 8.300 nan 0.000 0.438 85 P HA 0.114 nan 4.420 nan 0.000 0.267 85 P C -0.511 176.690 177.300 -0.166 0.000 1.200 85 P CA 0.033 62.753 63.100 -0.633 0.000 0.772 85 P CB 0.498 31.908 31.700 -0.483 0.000 0.855 86 T N -1.855 112.669 114.554 -0.051 0.000 2.860 86 T HA 0.231 4.582 4.350 0.002 0.000 0.299 86 T C 1.110 175.809 174.700 -0.002 0.000 1.045 86 T CA 0.239 62.360 62.100 0.035 0.000 1.071 86 T CB 0.331 69.219 68.868 0.034 0.000 0.985 86 T HN 0.529 nan 8.240 nan 0.000 0.537 87 T N -2.615 111.952 114.554 0.022 0.000 2.971 87 T HA 0.355 4.706 4.350 0.002 0.000 0.252 87 T C 0.730 175.434 174.700 0.007 0.000 1.022 87 T CA 0.200 62.307 62.100 0.013 0.000 0.980 87 T CB -0.144 68.743 68.868 0.031 0.000 1.044 87 T HN 1.003 nan 8.240 nan 0.000 0.501 88 S N -0.102 115.596 115.700 -0.003 0.000 2.656 88 S HA 0.522 4.994 4.470 0.002 0.000 0.273 88 S C -1.100 173.462 174.600 -0.063 0.000 1.168 88 S CA -1.075 57.114 58.200 -0.018 0.000 0.817 88 S CB 1.868 65.070 63.200 0.003 0.000 1.146 88 S HN 0.376 nan 8.310 nan 0.000 0.475 89 E N 1.218 121.387 120.200 -0.052 0.000 2.384 89 E HA 0.314 4.665 4.350 0.002 0.000 0.266 89 E C 0.434 176.967 176.600 -0.111 0.000 1.012 89 E CA -0.260 56.097 56.400 -0.073 0.000 0.901 89 E CB 0.526 30.210 29.700 -0.026 0.000 0.967 89 E HN 0.715 nan 8.360 nan 0.000 0.435 90 T N 2.119 116.562 114.554 -0.185 0.000 2.766 90 T HA 0.287 4.639 4.350 0.002 0.000 0.295 90 T C -2.195 172.523 174.700 0.029 0.000 1.024 90 T CA -1.447 60.543 62.100 -0.183 0.000 1.018 90 T CB 0.612 69.357 68.868 -0.204 0.000 1.002 90 T HN 0.315 nan 8.240 nan 0.000 0.532 91 P HA 0.197 nan 4.420 nan 0.000 0.271 91 P C -0.112 177.323 177.300 0.225 0.000 1.233 91 P CA -0.590 62.597 63.100 0.145 0.000 0.789 91 P CB 0.368 32.162 31.700 0.157 0.000 0.951 92 R N 0.078 120.687 120.500 0.183 0.000 2.457 92 R HA 0.546 4.887 4.340 0.002 0.000 0.284 92 R C -1.136 175.326 176.300 0.269 0.000 1.024 92 R CA -0.774 55.480 56.100 0.257 0.000 1.025 92 R CB 0.292 30.702 30.300 0.183 0.000 1.063 92 R HN 0.138 nan 8.270 nan 0.000 0.493 93 V N 2.859 122.984 119.914 0.351 0.000 2.483 93 V HA 0.209 4.330 4.120 0.002 0.000 0.295 93 V C 0.057 176.359 176.094 0.346 0.000 1.035 93 V CA -0.923 61.530 62.300 0.255 0.000 0.896 93 V CB 1.864 33.806 31.823 0.198 0.000 0.986 93 V HN 0.566 nan 8.190 nan 0.000 0.447 94 V N 5.143 125.179 119.914 0.204 0.000 2.461 94 V HA 0.288 4.410 4.120 0.002 0.000 0.275 94 V C -0.789 175.354 176.094 0.081 0.000 1.047 94 V CA -0.319 62.100 62.300 0.198 0.000 0.955 94 V CB 0.748 32.659 31.823 0.148 0.000 0.988 94 V HN 0.692 nan 8.190 nan 0.000 0.471 95 Y N 4.821 125.167 120.300 0.078 0.000 2.331 95 Y HA 0.414 4.965 4.550 0.002 0.000 0.338 95 Y C 0.734 176.672 175.900 0.064 0.000 0.976 95 Y CA -1.097 57.071 58.100 0.114 0.000 1.137 95 Y CB 1.332 39.932 38.460 0.234 0.000 1.172 95 Y HN 0.797 nan 8.280 nan 0.000 0.478 96 N N 0.252 119.029 118.700 0.128 0.000 2.466 96 N HA 0.201 4.942 4.740 0.002 0.000 0.272 96 N C -0.867 174.689 175.510 0.076 0.000 1.455 96 N CA -0.303 52.796 53.050 0.081 0.000 0.875 96 N CB 1.039 39.551 38.487 0.041 0.000 1.372 96 N HN 0.279 nan 8.380 nan 0.000 0.492 97 S N -0.447 115.320 115.700 0.112 0.000 2.537 97 S HA 0.414 4.885 4.470 0.002 0.000 0.271 97 S C 0.209 174.887 174.600 0.130 0.000 1.148 97 S CA -0.684 57.570 58.200 0.090 0.000 0.868 97 S CB 1.305 64.542 63.200 0.061 0.000 1.115 97 S HN 0.162 nan 8.310 nan 0.000 0.461 98 R N 0.970 121.521 120.500 0.085 0.000 2.189 98 R HA 0.040 4.382 4.340 0.002 0.000 0.218 98 R C 0.256 176.574 176.300 0.030 0.000 1.074 98 R CA 0.824 56.979 56.100 0.091 0.000 0.991 98 R CB -0.464 29.836 30.300 0.000 0.000 0.883 98 R HN 0.610 nan 8.270 nan 0.000 0.457 99 T N 2.035 116.606 114.554 0.028 0.000 2.888 99 T HA -0.002 4.349 4.350 0.002 0.000 0.301 99 T C -0.109 174.637 174.700 0.077 0.000 1.001 99 T CA -0.133 61.971 62.100 0.006 0.000 1.147 99 T CB 0.665 69.537 68.868 0.008 0.000 0.931 99 T HN 0.039 nan 8.240 nan 0.000 0.541 100 D N 2.852 123.275 120.400 0.038 0.000 2.533 100 D HA 0.069 4.711 4.640 0.002 0.000 0.236 100 D C 0.280 176.720 176.300 0.233 0.000 1.137 100 D CA 0.693 54.784 54.000 0.151 0.000 0.867 100 D CB 0.599 41.436 40.800 0.062 0.000 1.170 100 D HN 0.438 nan 8.370 nan 0.000 0.474 101 K N 2.864 123.469 120.400 0.342 0.000 2.397 101 K HA 0.427 4.749 4.320 0.002 0.000 0.253 101 K C -2.815 174.008 176.600 0.371 0.000 0.932 101 K CA -1.995 54.467 56.287 0.292 0.000 0.795 101 K CB 1.908 34.477 32.500 0.116 0.000 1.159 101 K HN -0.018 nan 8.250 nan 0.000 0.424 102 P HA -0.065 nan 4.420 nan 0.000 0.268 102 P C -1.334 176.076 177.300 0.183 0.000 1.208 102 P CA -0.142 62.924 63.100 -0.057 0.000 0.777 102 P CB 0.303 31.909 31.700 -0.157 0.000 0.875 103 W N 5.717 126.955 121.300 -0.104 0.000 2.387 103 W HA 0.284 4.945 4.660 0.003 0.000 0.310 103 W C -1.947 174.575 176.519 0.006 0.000 1.181 103 W CA -2.674 54.708 57.345 0.061 0.000 1.333 103 W CB 0.053 29.491 29.460 -0.037 0.000 1.286 103 W HN 0.298 nan 8.180 nan 0.000 0.455 104 P HA 0.030 nan 4.420 nan 0.000 0.230 104 P C -0.797 176.376 177.300 -0.210 0.000 1.791 104 P CA 0.366 63.358 63.100 -0.179 0.000 1.020 104 P CB -0.048 31.519 31.700 -0.223 0.000 1.977 105 V N 1.437 121.179 119.914 -0.285 0.000 2.540 105 V HA 0.782 4.903 4.120 0.002 0.000 0.302 105 V C 0.076 176.036 176.094 -0.225 0.000 1.035 105 V CA -0.850 61.264 62.300 -0.309 0.000 0.873 105 V CB 1.912 33.299 31.823 -0.727 0.000 0.992 105 V HN 0.415 nan 8.190 nan 0.000 0.428 106 A N 5.438 128.171 122.820 -0.144 0.000 2.427 106 A HA 0.853 5.174 4.320 0.002 0.000 0.298 106 A C -1.177 176.297 177.584 -0.183 0.000 1.036 106 A CA -0.523 51.404 52.037 -0.183 0.000 0.701 106 A CB 1.215 20.136 19.000 -0.132 0.000 1.250 106 A HN 0.762 nan 8.150 nan 0.000 0.412 107 L N 1.689 122.703 121.223 -0.348 0.000 2.325 107 L HA 0.507 4.848 4.340 0.002 0.000 0.279 107 L C -1.212 175.428 176.870 -0.385 0.000 1.054 107 L CA -0.578 54.053 54.840 -0.349 0.000 0.804 107 L CB 0.932 42.674 42.059 -0.528 0.000 1.200 107 L HN 0.695 nan 8.230 nan 0.000 0.436 108 Y N 3.601 123.834 120.300 -0.112 0.000 2.376 108 Y HA 0.540 5.090 4.550 0.001 0.000 0.326 108 Y C -0.345 175.571 175.900 0.028 0.000 0.970 108 Y CA -0.492 57.589 58.100 -0.033 0.000 1.248 108 Y CB 1.231 39.687 38.460 -0.007 0.000 1.117 108 Y HN 0.319 nan 8.280 nan 0.000 0.476 109 L N 3.107 124.407 121.223 0.128 0.000 2.341 109 L HA 0.687 5.028 4.340 0.002 0.000 0.278 109 L C -0.058 177.036 176.870 0.374 0.000 1.005 109 L CA -0.635 54.330 54.840 0.208 0.000 0.818 109 L CB 2.274 44.328 42.059 -0.008 0.000 1.259 109 L HN 0.481 nan 8.230 nan 0.000 0.418 110 T N 3.523 118.335 114.554 0.430 0.000 2.848 110 T HA 0.538 4.889 4.350 0.002 0.000 0.285 110 T C -2.730 172.027 174.700 0.095 0.000 0.995 110 T CA -1.850 60.424 62.100 0.291 0.000 0.970 110 T CB 1.962 70.922 68.868 0.153 0.000 0.976 110 T HN 0.172 nan 8.240 nan 0.000 0.441 111 P HA 0.199 nan 4.420 nan 0.000 0.271 111 P C -0.050 177.066 177.300 -0.307 0.000 1.216 111 P CA -0.472 62.207 63.100 -0.701 0.000 0.771 111 P CB 0.422 31.779 31.700 -0.572 0.000 0.864 112 V N 0.643 120.390 119.914 -0.278 0.000 3.385 112 V HA 0.180 4.301 4.120 0.002 0.000 0.301 112 V C 1.498 177.516 176.094 -0.127 0.000 1.082 112 V CA 0.502 62.721 62.300 -0.134 0.000 1.085 112 V CB 0.200 31.973 31.823 -0.084 0.000 1.152 112 V HN 0.608 nan 8.190 nan 0.000 0.465 113 S N 0.283 115.937 115.700 -0.077 0.000 2.423 113 S HA -0.158 4.313 4.470 0.002 0.000 0.231 113 S C 1.757 176.320 174.600 -0.061 0.000 1.014 113 S CA 1.216 59.378 58.200 -0.062 0.000 0.965 113 S CB -1.007 62.169 63.200 -0.039 0.000 0.785 113 S HN 1.240 nan 8.310 nan 0.000 0.495 114 S N 2.597 118.261 115.700 -0.061 0.000 2.428 114 S HA 0.335 4.806 4.470 0.002 0.000 0.230 114 S C 1.125 175.689 174.600 -0.059 0.000 1.014 114 S CA 0.252 58.423 58.200 -0.049 0.000 0.957 114 S CB -0.946 62.234 63.200 -0.034 0.000 0.784 114 S HN 0.839 nan 8.310 nan 0.000 0.499 115 A N 1.442 124.200 122.820 -0.103 0.000 2.587 115 A HA 0.496 4.817 4.320 0.002 0.000 0.235 115 A C 0.714 178.255 177.584 -0.073 0.000 1.044 115 A CA 0.580 52.545 52.037 -0.121 0.000 0.754 115 A CB -0.686 18.148 19.000 -0.276 0.000 0.968 115 A HN 1.070 nan 8.150 nan 0.000 0.509 116 G N 0.277 109.056 108.800 -0.035 0.000 2.556 116 G HA2 0.666 4.628 3.960 0.002 0.000 0.294 116 G HA3 0.666 4.628 3.960 0.002 0.000 0.294 116 G C 0.266 175.171 174.900 0.009 0.000 1.516 116 G CA 0.502 45.594 45.100 -0.013 0.000 0.824 116 G HN 2.434 nan 8.290 nan 0.000 0.535 117 G N -0.866 107.944 108.800 0.016 0.000 2.594 117 G HA2 -0.012 3.949 3.960 0.002 0.000 0.297 117 G HA3 -0.012 3.949 3.960 0.002 0.000 0.297 117 G C 0.445 175.372 174.900 0.046 0.000 1.273 117 G CA 0.340 45.458 45.100 0.029 0.000 0.974 117 G HN 1.783 nan 8.290 nan 0.000 0.552 118 V N 1.702 121.648 119.914 0.054 0.000 2.377 118 V HA 0.405 4.526 4.120 0.002 0.000 0.254 118 V C 1.682 177.833 176.094 0.096 0.000 1.060 118 V CA 1.146 63.491 62.300 0.074 0.000 1.068 118 V CB 0.050 31.913 31.823 0.066 0.000 1.113 118 V HN 1.432 nan 8.190 nan 0.000 0.484 119 A N 5.993 128.895 122.820 0.136 0.000 2.016 119 A HA 0.292 4.614 4.320 0.002 0.000 0.217 119 A C 0.848 178.585 177.584 0.256 0.000 1.162 119 A CA 0.816 52.973 52.037 0.201 0.000 0.662 119 A CB 0.035 19.186 19.000 0.252 0.000 0.812 119 A HN 0.655 nan 8.150 nan 0.000 0.450 120 I N 0.091 120.780 120.570 0.199 0.000 2.499 120 I HA 0.235 4.406 4.170 0.002 0.000 0.288 120 I C -0.794 175.382 176.117 0.097 0.000 1.048 120 I CA -0.656 60.721 61.300 0.127 0.000 1.062 120 I CB 2.208 40.242 38.000 0.056 0.000 1.238 120 I HN 0.005 nan 8.210 nan 0.000 0.426 121 K N 4.063 124.517 120.400 0.090 0.000 2.174 121 K HA 0.613 4.934 4.320 0.002 0.000 0.275 121 K C 0.023 176.680 176.600 0.095 0.000 1.015 121 K CA -0.558 55.781 56.287 0.087 0.000 0.933 121 K CB 1.487 34.038 32.500 0.085 0.000 1.025 121 K HN 0.700 nan 8.250 nan 0.000 0.463 122 A N 1.286 124.161 122.820 0.092 0.000 2.520 122 A HA 0.365 4.687 4.320 0.002 0.000 0.245 122 A C 1.221 178.889 177.584 0.140 0.000 1.072 122 A CA 0.792 52.892 52.037 0.106 0.000 0.761 122 A CB -0.625 18.424 19.000 0.082 0.000 1.004 122 A HN 0.949 nan 8.150 nan 0.000 0.499 123 G N 1.465 110.389 108.800 0.206 0.000 2.184 123 G HA2 -0.206 3.755 3.960 0.002 0.000 0.264 123 G HA3 -0.206 3.755 3.960 0.002 0.000 0.264 123 G C 0.587 175.686 174.900 0.332 0.000 0.975 123 G CA 0.989 46.265 45.100 0.294 0.000 0.642 123 G HN 2.193 nan 8.290 nan 0.000 0.536 124 S N -0.195 115.651 115.700 0.242 0.000 2.586 124 S HA 0.694 5.165 4.470 0.002 0.000 0.274 124 S C 0.243 174.898 174.600 0.091 0.000 1.281 124 S CA -0.459 57.863 58.200 0.203 0.000 1.035 124 S CB 2.192 65.463 63.200 0.119 0.000 0.962 124 S HN 1.434 nan 8.310 nan 0.000 0.512 125 L N 3.521 124.684 121.223 -0.100 0.000 2.477 125 L HA 0.321 4.662 4.340 0.002 0.000 0.272 125 L C 0.670 177.427 176.870 -0.188 0.000 1.157 125 L CA 0.236 54.747 54.840 -0.547 0.000 0.889 125 L CB -0.082 41.611 42.059 -0.610 0.000 1.158 125 L HN 0.857 nan 8.230 nan 0.000 0.473 126 I N 2.321 122.790 120.570 -0.168 0.000 4.032 126 I HA 0.663 4.834 4.170 0.002 0.000 0.313 126 I C 0.558 176.768 176.117 0.155 0.000 1.272 126 I CA 0.262 61.568 61.300 0.010 0.000 1.307 126 I CB 0.201 38.178 38.000 -0.038 0.000 1.155 126 I HN 0.623 nan 8.210 nan 0.000 0.431 127 A N 0.625 123.519 122.820 0.123 0.000 2.604 127 A HA 0.762 5.084 4.320 0.002 0.000 0.295 127 A C -1.396 176.311 177.584 0.205 0.000 1.067 127 A CA -0.444 51.781 52.037 0.313 0.000 0.683 127 A CB 1.829 20.994 19.000 0.274 0.000 1.281 127 A HN -0.056 nan 8.150 nan 0.000 0.407 128 V N 1.686 121.808 119.914 0.346 0.000 2.487 128 V HA 0.547 4.669 4.120 0.002 0.000 0.298 128 V C -0.749 175.535 176.094 0.316 0.000 1.028 128 V CA -0.282 62.164 62.300 0.243 0.000 0.860 128 V CB 1.358 33.299 31.823 0.196 0.000 0.991 128 V HN 0.706 nan 8.190 nan 0.000 0.427 129 L N 5.986 127.420 121.223 0.352 0.000 2.333 129 L HA 0.640 4.981 4.340 0.002 0.000 0.280 129 L C -0.691 176.485 176.870 0.510 0.000 1.004 129 L CA -0.424 54.682 54.840 0.443 0.000 0.820 129 L CB 1.937 44.297 42.059 0.500 0.000 1.247 129 L HN 0.455 nan 8.230 nan 0.000 0.416 130 I N 4.473 125.282 120.570 0.398 0.000 2.330 130 I HA 0.310 4.482 4.170 0.002 0.000 0.289 130 I C -0.340 175.970 176.117 0.322 0.000 1.001 130 I CA -0.421 61.045 61.300 0.277 0.000 1.193 130 I CB 1.862 39.955 38.000 0.155 0.000 1.345 130 I HN 0.477 nan 8.210 nan 0.000 0.461 131 L N 7.487 128.831 121.223 0.202 0.000 2.281 131 L HA 0.441 4.783 4.340 0.002 0.000 0.285 131 L C 0.000 176.938 176.870 0.113 0.000 1.074 131 L CA -0.323 54.544 54.840 0.045 0.000 0.817 131 L CB 0.496 42.258 42.059 -0.495 0.000 1.168 131 L HN 0.639 nan 8.230 nan 0.000 0.434 132 R N 5.204 125.772 120.500 0.114 0.000 2.338 132 R HA 0.327 4.669 4.340 0.002 0.000 0.317 132 R C -1.047 175.260 176.300 0.012 0.000 0.968 132 R CA -0.554 55.602 56.100 0.093 0.000 0.849 132 R CB 1.204 31.549 30.300 0.076 0.000 1.128 132 R HN 0.658 nan 8.270 nan 0.000 0.448 133 Q N 3.501 123.293 119.800 -0.015 0.000 2.333 133 Q HA 0.335 4.677 4.340 0.002 0.000 0.267 133 Q C -1.353 174.580 176.000 -0.113 0.000 1.012 133 Q CA -0.381 55.282 55.803 -0.235 0.000 0.824 133 Q CB 2.077 30.411 28.738 -0.673 0.000 1.290 133 Q HN 0.893 nan 8.270 nan 0.000 0.449 134 T N 0.837 115.339 114.554 -0.086 0.000 2.742 134 T HA 0.742 5.093 4.350 0.002 0.000 0.282 134 T C -0.479 174.229 174.700 0.012 0.000 1.025 134 T CA -0.733 61.360 62.100 -0.012 0.000 1.020 134 T CB 1.367 70.284 68.868 0.081 0.000 1.317 134 T HN 0.757 nan 8.240 nan 0.000 0.538 135 N N -1.005 117.744 118.700 0.081 0.000 2.972 135 N HA 0.349 5.090 4.740 0.002 0.000 0.262 135 N C -0.845 174.772 175.510 0.178 0.000 1.478 135 N CA -0.930 52.123 53.050 0.005 0.000 0.841 135 N CB 0.365 38.859 38.487 0.012 0.000 1.512 135 N HN 0.660 nan 8.380 nan 0.000 0.548 136 N N -1.175 117.593 118.700 0.115 0.000 2.378 136 N HA 0.079 4.820 4.740 0.002 0.000 0.243 136 N C -0.619 175.008 175.510 0.194 0.000 1.137 136 N CA -0.255 52.926 53.050 0.218 0.000 0.862 136 N CB -0.361 38.256 38.487 0.216 0.000 1.116 136 N HN 0.660 nan 8.380 nan 0.000 0.499 137 Y N 0.671 120.987 120.300 0.027 0.000 2.769 137 Y HA 0.258 4.809 4.550 0.002 0.000 0.266 137 Y C -0.042 175.857 175.900 -0.001 0.000 1.091 137 Y CA 0.356 58.460 58.100 0.008 0.000 1.272 137 Y CB 0.394 38.852 38.460 -0.004 0.000 1.469 137 Y HN 0.224 nan 8.280 nan 0.000 0.475 138 N N -1.450 117.243 118.700 -0.012 0.000 3.506 138 N HA 0.123 4.865 4.740 0.002 0.000 0.331 138 N C -0.027 175.454 175.510 -0.048 0.000 1.631 138 N CA 0.120 53.107 53.050 -0.104 0.000 0.786 138 N CB 0.239 38.680 38.487 -0.077 0.000 2.023 138 N HN -0.067 nan 8.380 nan 0.000 0.621 139 S N -2.010 113.648 115.700 -0.070 0.000 2.701 139 S HA 0.101 4.573 4.470 0.002 0.000 0.220 139 S C -0.514 173.985 174.600 -0.168 0.000 0.954 139 S CA -0.320 57.826 58.200 -0.091 0.000 0.936 139 S CB -0.920 62.232 63.200 -0.080 0.000 0.777 139 S HN 0.456 nan 8.310 nan 0.000 0.518 140 D N 3.104 123.383 120.400 -0.202 0.000 2.487 140 D HA 0.244 4.885 4.640 0.002 0.000 0.243 140 D C -0.574 175.376 176.300 -0.584 0.000 1.154 140 D CA 0.868 54.554 54.000 -0.524 0.000 0.876 140 D CB 0.491 41.073 40.800 -0.363 0.000 1.161 140 D HN 0.262 nan 8.370 nan 0.000 0.478 141 D N 3.064 122.969 120.400 -0.825 0.000 2.386 141 D HA 0.221 4.862 4.640 0.002 0.000 0.247 141 D C -1.323 174.761 176.300 -0.360 0.000 1.336 141 D CA -0.422 53.316 54.000 -0.437 0.000 0.976 141 D CB -0.012 40.659 40.800 -0.214 0.000 1.257 141 D HN 0.174 nan 8.370 nan 0.000 0.570 142 F N 1.113 121.086 119.950 0.038 0.000 2.532 142 F HA 0.409 4.938 4.527 0.002 0.000 0.321 142 F C 0.652 176.495 175.800 0.070 0.000 1.089 142 F CA -0.990 57.030 58.000 0.034 0.000 0.926 142 F CB 2.110 41.169 39.000 0.099 0.000 1.168 142 F HN -0.092 nan 8.300 nan 0.000 0.459 143 Q N 2.524 122.427 119.800 0.171 0.000 2.290 143 Q HA 0.410 4.751 4.340 0.002 0.000 0.259 143 Q C -1.568 174.354 176.000 -0.129 0.000 0.941 143 Q CA -0.673 55.177 55.803 0.078 0.000 0.912 143 Q CB 1.932 30.674 28.738 0.006 0.000 1.244 143 Q HN 0.433 nan 8.270 nan 0.000 0.441 144 F N 1.745 121.588 119.950 -0.177 0.000 2.347 144 F HA 0.293 4.821 4.527 0.002 0.000 0.366 144 F C -0.266 175.161 175.800 -0.623 0.000 1.107 144 F CA -0.856 56.887 58.000 -0.429 0.000 1.058 144 F CB 1.158 39.950 39.000 -0.347 0.000 1.236 144 F HN 0.183 nan 8.300 nan 0.000 0.456 145 V N 3.367 122.965 119.914 -0.526 0.000 2.348 145 V HA 0.179 4.300 4.120 0.002 0.000 0.270 145 V C -0.907 174.939 176.094 -0.413 0.000 1.037 145 V CA -0.941 61.157 62.300 -0.338 0.000 0.872 145 V CB 0.239 31.950 31.823 -0.186 0.000 1.002 145 V HN 0.614 nan 8.190 nan 0.000 0.464 146 W N 4.152 125.493 121.300 0.068 0.000 2.294 146 W HA 0.492 5.153 4.660 0.003 0.000 0.314 146 W C 0.286 176.836 176.519 0.051 0.000 1.044 146 W CA -0.660 56.733 57.345 0.081 0.000 1.284 146 W CB 0.597 30.141 29.460 0.140 0.000 1.231 146 W HN 0.407 nan 8.180 nan 0.000 0.419 147 N N 4.202 123.024 118.700 0.203 0.000 2.414 147 N HA 0.243 4.984 4.740 0.002 0.000 0.256 147 N C -0.616 174.899 175.510 0.009 0.000 1.029 147 N CA -0.309 52.759 53.050 0.031 0.000 0.948 147 N CB 1.293 39.796 38.487 0.027 0.000 1.102 147 N HN 0.183 nan 8.380 nan 0.000 0.496 148 I N 3.390 123.881 120.570 -0.131 0.000 2.321 148 I HA 0.268 4.440 4.170 0.002 0.000 0.291 148 I C -0.209 175.686 176.117 -0.372 0.000 0.998 148 I CA -0.638 60.588 61.300 -0.124 0.000 1.227 148 I CB -0.429 37.547 38.000 -0.040 0.000 1.368 148 I HN 0.289 nan 8.210 nan 0.000 0.466 149 Y N 3.469 123.595 120.300 -0.289 0.000 2.409 149 Y HA 0.625 5.176 4.550 0.002 0.000 0.339 149 Y C 0.670 176.470 175.900 -0.168 0.000 1.033 149 Y CA -0.933 56.956 58.100 -0.351 0.000 1.094 149 Y CB 1.796 39.728 38.460 -0.881 0.000 1.210 149 Y HN 0.648 nan 8.280 nan 0.000 0.456 150 A N 2.881 125.757 122.820 0.093 0.000 2.454 150 A HA 0.090 4.411 4.320 0.002 0.000 0.260 150 A C 1.231 178.963 177.584 0.246 0.000 1.106 150 A CA -0.185 51.925 52.037 0.121 0.000 0.780 150 A CB -0.002 19.044 19.000 0.077 0.000 1.044 150 A HN 1.068 nan 8.150 nan 0.000 0.498 151 N N 2.375 121.216 118.700 0.236 0.000 2.025 151 N HA -0.142 4.599 4.740 0.002 0.000 0.194 151 N C 0.319 175.907 175.510 0.130 0.000 1.044 151 N CA 1.501 54.675 53.050 0.207 0.000 0.851 151 N CB -0.118 38.450 38.487 0.135 0.000 1.036 151 N HN 0.909 nan 8.380 nan 0.000 0.422 152 N N 0.391 119.147 118.700 0.093 0.000 2.402 152 N HA 0.129 4.870 4.740 0.002 0.000 0.294 152 N C -1.409 174.142 175.510 0.068 0.000 1.203 152 N CA -0.544 52.547 53.050 0.069 0.000 0.838 152 N CB 0.834 39.352 38.487 0.051 0.000 1.306 152 N HN -0.097 nan 8.380 nan 0.000 0.510 153 D N -0.025 120.412 120.400 0.063 0.000 2.472 153 D HA 0.167 4.808 4.640 0.002 0.000 0.237 153 D C -0.404 175.935 176.300 0.066 0.000 1.141 153 D CA 0.225 54.264 54.000 0.066 0.000 0.875 153 D CB 0.891 41.727 40.800 0.060 0.000 1.192 153 D HN 0.211 nan 8.370 nan 0.000 0.450 154 V N 2.765 122.729 119.914 0.083 0.000 2.487 154 V HA 0.288 4.410 4.120 0.002 0.000 0.298 154 V C 0.061 176.230 176.094 0.126 0.000 1.028 154 V CA -0.818 61.544 62.300 0.104 0.000 0.860 154 V CB 2.011 33.906 31.823 0.121 0.000 0.991 154 V HN 0.218 nan 8.190 nan 0.000 0.427 155 V N 5.590 125.566 119.914 0.102 0.000 2.435 155 V HA 0.423 4.544 4.120 0.002 0.000 0.290 155 V C -0.095 176.047 176.094 0.081 0.000 1.030 155 V CA -0.582 61.768 62.300 0.084 0.000 0.881 155 V CB 2.048 33.905 31.823 0.057 0.000 0.983 155 V HN 0.616 nan 8.190 nan 0.000 0.445 156 V N 7.633 127.582 119.914 0.058 0.000 2.364 156 V HA 0.298 4.419 4.120 0.002 0.000 0.272 156 V C -2.218 173.882 176.094 0.010 0.000 1.036 156 V CA -1.969 60.343 62.300 0.019 0.000 0.880 156 V CB 1.317 33.114 31.823 -0.043 0.000 0.991 156 V HN 0.756 nan 8.190 nan 0.000 0.460 157 P HA 0.105 nan 4.420 nan 0.000 0.264 157 P C 0.319 177.619 177.300 -0.001 0.000 1.183 157 P CA 0.363 63.468 63.100 0.009 0.000 0.763 157 P CB 0.326 32.032 31.700 0.010 0.000 0.807 158 T N 0.000 114.555 114.554 0.001 0.000 3.816 158 T HA 0.000 4.351 4.350 0.002 0.000 0.228 158 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 158 T CB 0.000 68.868 68.868 0.000 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658