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 2oin_1_A DATA FIRST_RESID 55 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFKAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 55 V HA 0.000 nan 4.120 nan 0.000 0.244 55 V C 0.000 176.093 176.094 -0.002 0.000 1.182 55 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 55 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 56 E N 2.031 122.231 120.200 0.000 0.000 2.207 56 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 56 E C 0.080 176.683 176.600 0.004 0.000 0.927 56 E CA -0.607 55.793 56.400 0.001 0.000 0.799 56 E CB 2.713 32.414 29.700 0.003 0.000 1.172 56 E HN 0.849 nan 8.360 nan 0.000 0.404 57 G N 1.018 109.820 108.800 0.003 0.000 2.417 57 G HA2 0.254 4.214 3.960 -0.000 0.000 0.334 57 G HA3 0.254 4.214 3.960 -0.000 0.000 0.334 57 G C -0.060 174.850 174.900 0.017 0.000 1.150 57 G CA -0.363 44.741 45.100 0.008 0.000 0.923 57 G HN 0.450 nan 8.290 nan 0.000 0.485 58 E N -0.415 119.801 120.200 0.027 0.000 2.340 58 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 58 E C 0.567 177.199 176.600 0.054 0.000 0.996 58 E CA 0.251 56.676 56.400 0.043 0.000 0.869 58 E CB 0.821 30.551 29.700 0.049 0.000 0.835 58 E HN 0.202 nan 8.360 nan 0.000 0.493 59 V N 2.882 122.819 119.914 0.040 0.000 2.495 59 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 59 V C -0.702 175.401 176.094 0.014 0.000 1.031 59 V CA -0.912 61.413 62.300 0.043 0.000 0.871 59 V CB 1.583 33.430 31.823 0.040 0.000 0.988 59 V HN 0.081 nan 8.190 nan 0.000 0.432 60 Q N 4.879 124.683 119.800 0.006 0.000 2.312 60 Q HA 0.592 4.932 4.340 -0.000 0.000 0.263 60 Q C -0.826 175.130 176.000 -0.073 0.000 0.995 60 Q CA -0.739 55.041 55.803 -0.038 0.000 0.853 60 Q CB 2.481 31.185 28.738 -0.057 0.000 1.300 60 Q HN 0.681 nan 8.270 nan 0.000 0.448 61 I N 2.909 123.423 120.570 -0.093 0.000 2.347 61 I HA 0.136 4.306 4.170 -0.000 0.000 0.294 61 I C 0.541 176.540 176.117 -0.197 0.000 1.090 61 I CA -0.737 60.485 61.300 -0.131 0.000 1.314 61 I CB 0.482 38.421 38.000 -0.102 0.000 1.423 61 I HN 0.434 nan 8.210 nan 0.000 0.503 62 V N 2.486 122.204 119.914 -0.326 0.000 2.966 62 V HA 0.766 4.886 4.120 -0.000 0.000 0.317 62 V C -0.098 175.693 176.094 -0.505 0.000 1.070 62 V CA -0.406 61.634 62.300 -0.434 0.000 1.008 62 V CB 1.893 33.380 31.823 -0.561 0.000 1.070 62 V HN 0.656 nan 8.190 nan 0.000 0.457 63 S N 0.590 116.075 115.700 -0.359 0.000 2.543 63 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 63 S C -0.410 174.150 174.600 -0.066 0.000 1.148 63 S CA -0.304 57.788 58.200 -0.180 0.000 0.914 63 S CB 1.965 65.100 63.200 -0.109 0.000 1.096 63 S HN 1.129 nan 8.310 nan 0.000 0.471 64 T N 2.538 117.134 114.554 0.070 0.000 2.922 64 T HA 0.628 4.977 4.350 -0.000 0.000 0.281 64 T C 1.568 176.303 174.700 0.058 0.000 1.005 64 T CA 0.073 62.230 62.100 0.095 0.000 0.982 64 T CB 1.152 70.132 68.868 0.187 0.000 1.158 64 T HN 0.752 nan 8.240 nan 0.000 0.566 65 A N 0.370 123.217 122.820 0.045 0.000 1.969 65 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 65 A C 2.150 179.758 177.584 0.039 0.000 1.169 65 A CA 2.161 54.217 52.037 0.031 0.000 0.635 65 A CB -1.004 18.009 19.000 0.023 0.000 0.810 65 A HN 0.860 nan 8.150 nan 0.000 0.445 66 T N -4.494 110.092 114.554 0.053 0.000 2.990 66 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 66 T C 0.665 175.407 174.700 0.070 0.000 1.041 66 T CA 0.270 62.401 62.100 0.050 0.000 1.010 66 T CB 0.149 69.040 68.868 0.038 0.000 1.003 66 T HN 0.423 nan 8.240 nan 0.000 0.499 67 Q N -0.073 119.793 119.800 0.110 0.000 2.528 67 Q HA 0.628 4.968 4.340 -0.000 0.000 0.289 67 Q C -1.703 174.433 176.000 0.226 0.000 1.091 67 Q CA -0.737 55.163 55.803 0.162 0.000 0.797 67 Q CB 2.643 31.476 28.738 0.158 0.000 1.466 67 Q HN 0.198 nan 8.270 nan 0.000 0.436 68 T N 1.101 115.823 114.554 0.280 0.000 2.993 68 T HA 0.749 5.099 4.350 -0.000 0.000 0.312 68 T C -1.691 173.219 174.700 0.350 0.000 1.115 68 T CA -0.363 61.866 62.100 0.215 0.000 1.027 68 T CB 0.524 69.432 68.868 0.066 0.000 1.116 68 T HN 0.520 nan 8.240 nan 0.000 0.464 69 F N 1.902 121.853 119.950 0.002 0.000 3.306 69 F HA 0.766 5.293 4.527 -0.000 0.000 0.326 69 F C -2.154 173.654 175.800 0.014 0.000 1.169 69 F CA -1.553 56.451 58.000 0.007 0.000 0.883 69 F CB 0.885 39.883 39.000 -0.004 0.000 1.505 69 F HN 0.434 nan 8.300 nan 0.000 0.504 70 L N 1.411 122.717 121.223 0.139 0.000 2.322 70 L HA 0.913 5.253 4.340 -0.000 0.000 0.269 70 L C -0.435 176.505 176.870 0.117 0.000 1.012 70 L CA -1.192 53.677 54.840 0.048 0.000 0.815 70 L CB 1.791 43.915 42.059 0.109 0.000 1.295 70 L HN 0.932 nan 8.230 nan 0.000 0.438 71 A N 0.563 123.431 122.820 0.081 0.000 2.413 71 A HA 0.854 5.174 4.320 -0.000 0.000 0.307 71 A C -0.805 176.878 177.584 0.165 0.000 1.087 71 A CA -0.439 51.707 52.037 0.182 0.000 0.750 71 A CB 1.859 20.979 19.000 0.200 0.000 1.296 71 A HN 0.604 nan 8.150 nan 0.000 0.423 72 T N 0.871 115.562 114.554 0.228 0.000 2.848 72 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 72 T C -0.690 174.173 174.700 0.272 0.000 0.995 72 T CA -0.215 62.010 62.100 0.207 0.000 0.970 72 T CB 0.806 69.789 68.868 0.191 0.000 0.976 72 T HN 0.687 nan 8.240 nan 0.000 0.441 73 C N 4.457 123.874 119.300 0.195 0.000 2.394 73 C HA 0.622 5.082 4.460 -0.000 0.000 0.362 73 C C 0.239 175.369 174.990 0.233 0.000 1.268 73 C CA -0.669 58.465 59.018 0.194 0.000 1.828 73 C CB -1.715 26.088 27.740 0.104 0.000 2.442 73 C HN 0.712 nan 8.230 nan 0.000 0.549 74 I N 3.979 124.770 120.570 0.367 0.000 2.619 74 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 74 I C -0.258 176.058 176.117 0.331 0.000 1.100 74 I CA -0.462 61.020 61.300 0.302 0.000 1.043 74 I CB 1.646 39.792 38.000 0.243 0.000 1.239 74 I HN 0.579 nan 8.210 nan 0.000 0.420 75 N N 4.355 123.162 118.700 0.179 0.000 2.710 75 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 75 N C 0.877 176.472 175.510 0.142 0.000 1.059 75 N CA 1.502 54.641 53.050 0.148 0.000 0.720 75 N CB -0.889 37.696 38.487 0.164 0.000 0.983 75 N HN 1.196 nan 8.380 nan 0.000 0.544 76 G N -3.318 105.547 108.800 0.107 0.000 2.179 76 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 76 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 76 G C 0.003 174.914 174.900 0.017 0.000 0.977 76 G CA 0.378 45.514 45.100 0.061 0.000 0.641 76 G HN 0.498 nan 8.290 nan 0.000 0.533 77 V N 0.353 120.252 119.914 -0.024 0.000 2.581 77 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 77 V C 0.773 176.650 176.094 -0.361 0.000 1.041 77 V CA -0.455 61.655 62.300 -0.317 0.000 0.907 77 V CB 1.811 33.138 31.823 -0.826 0.000 0.994 77 V HN 0.568 nan 8.190 nan 0.000 0.442 78 C N 6.348 125.506 119.300 -0.237 0.000 2.227 78 C HA 0.532 4.992 4.460 -0.000 0.000 0.333 78 C C -0.398 174.590 174.990 -0.003 0.000 1.145 78 C CA -0.985 58.035 59.018 0.003 0.000 1.643 78 C CB -1.553 26.294 27.740 0.179 0.000 2.185 78 C HN 0.801 nan 8.230 nan 0.000 0.497 79 W N 4.279 125.676 121.300 0.161 0.000 2.449 79 W HA 0.635 5.295 4.660 -0.000 0.000 0.331 79 W C 0.679 177.279 176.519 0.134 0.000 1.119 79 W CA -0.166 57.233 57.345 0.090 0.000 1.240 79 W CB 1.363 30.849 29.460 0.043 0.000 1.251 79 W HN 0.650 nan 8.180 nan 0.000 0.576 80 T N -0.186 114.568 114.554 0.332 0.000 2.665 80 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 80 T C -1.306 173.485 174.700 0.153 0.000 1.334 80 T CA -0.769 61.506 62.100 0.292 0.000 1.011 80 T CB 0.396 69.540 68.868 0.460 0.000 1.573 80 T HN 0.408 nan 8.240 nan 0.000 0.492 81 V N 2.382 122.323 119.914 0.045 0.000 2.498 81 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 81 V C 1.104 177.063 176.094 -0.224 0.000 1.048 81 V CA -0.418 61.784 62.300 -0.164 0.000 0.967 81 V CB 0.406 31.915 31.823 -0.523 0.000 0.988 81 V HN 0.918 nan 8.190 nan 0.000 0.473 82 Y N 4.437 124.630 120.300 -0.179 0.000 2.274 82 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 82 Y C 2.398 178.208 175.900 -0.149 0.000 1.145 82 Y CA 2.308 60.332 58.100 -0.126 0.000 1.203 82 Y CB -0.139 38.292 38.460 -0.049 0.000 0.984 82 Y HN 0.912 nan 8.280 nan 0.000 0.533 83 H N -2.528 116.516 119.070 -0.043 0.000 2.563 83 H HA 0.180 4.736 4.556 -0.000 0.000 0.272 83 H C 1.589 176.724 175.328 -0.322 0.000 1.005 83 H CA 0.846 56.816 56.048 -0.131 0.000 1.171 83 H CB -0.115 29.601 29.762 -0.077 0.000 1.351 83 H HN 0.465 nan 8.280 nan 0.000 0.602 84 G N 0.074 108.431 108.800 -0.737 0.000 2.834 84 G HA2 0.208 4.168 3.960 -0.000 0.000 0.198 84 G HA3 0.208 4.168 3.960 -0.000 0.000 0.198 84 G C 1.659 176.222 174.900 -0.561 0.000 1.070 84 G CA 0.390 44.867 45.100 -1.038 0.000 0.771 84 G HN 0.470 nan 8.290 nan 0.000 0.601 85 A N -0.061 122.580 122.820 -0.298 0.000 1.984 85 A HA 0.511 4.831 4.320 -0.000 0.000 0.214 85 A C 2.005 179.508 177.584 -0.135 0.000 1.173 85 A CA 1.588 53.682 52.037 0.094 0.000 0.673 85 A CB -0.712 18.465 19.000 0.295 0.000 0.830 85 A HN 1.720 nan 8.150 nan 0.000 0.453 86 G N -0.615 107.867 108.800 -0.531 0.000 2.556 86 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.283 86 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.283 86 G C 0.905 175.513 174.900 -0.488 0.000 1.177 86 G CA 1.636 46.256 45.100 -0.799 0.000 0.978 86 G HN 1.394 nan 8.290 nan 0.000 0.554 87 T N -1.126 113.338 114.554 -0.150 0.000 3.134 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.260 87 T C 0.995 175.744 174.700 0.082 0.000 1.027 87 T CA 0.560 62.674 62.100 0.023 0.000 0.913 87 T CB 0.130 69.045 68.868 0.077 0.000 1.046 87 T HN 0.700 nan 8.240 nan 0.000 0.553 88 R N 2.795 123.362 120.500 0.112 0.000 2.697 88 R HA 0.264 4.604 4.340 -0.000 0.000 0.265 88 R C 0.723 177.235 176.300 0.354 0.000 1.009 88 R CA 0.391 56.605 56.100 0.191 0.000 1.099 88 R CB 0.260 30.676 30.300 0.194 0.000 0.965 88 R HN 0.514 nan 8.270 nan 0.000 0.428 89 T N -0.064 114.632 114.554 0.237 0.000 2.868 89 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 89 T C 0.488 175.188 174.700 0.001 0.000 1.028 89 T CA -0.790 61.451 62.100 0.235 0.000 1.059 89 T CB 0.882 69.801 68.868 0.086 0.000 0.991 89 T HN 0.481 nan 8.240 nan 0.000 0.531 90 I N 1.175 121.505 120.570 -0.400 0.000 2.437 90 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 90 I C 0.471 176.354 176.117 -0.389 0.000 0.984 90 I CA -1.058 59.787 61.300 -0.758 0.000 1.214 90 I CB 1.060 38.129 38.000 -1.552 0.000 1.365 90 I HN 0.981 nan 8.210 nan 0.000 0.469 91 A N 5.375 128.009 122.820 -0.310 0.000 2.425 91 A HA 0.547 4.867 4.320 -0.000 0.000 0.249 91 A C -0.134 177.342 177.584 -0.180 0.000 1.084 91 A CA 0.218 52.139 52.037 -0.193 0.000 0.781 91 A CB 0.223 19.128 19.000 -0.157 0.000 1.019 91 A HN 0.807 nan 8.150 nan 0.000 0.490 92 S N 1.256 116.882 115.700 -0.125 0.000 2.607 92 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 92 S C -2.494 172.063 174.600 -0.073 0.000 1.148 92 S CA -0.793 57.347 58.200 -0.101 0.000 0.833 92 S CB 1.711 64.856 63.200 -0.091 0.000 1.130 92 S HN 0.432 nan 8.310 nan 0.000 0.470 93 P HA 0.146 nan 4.420 nan 0.000 0.239 93 P C 0.092 177.369 177.300 -0.039 0.000 1.184 93 P CA 0.596 63.667 63.100 -0.047 0.000 0.760 93 P CB -0.164 31.511 31.700 -0.042 0.000 0.884 94 K N 0.000 120.376 120.400 -0.041 0.000 2.537 94 K HA 0.435 4.755 4.320 -0.000 0.000 0.206 94 K C 0.628 177.208 176.600 -0.033 0.000 1.041 94 K CA 0.050 56.318 56.287 -0.033 0.000 1.090 94 K CB 0.728 33.211 32.500 -0.029 0.000 0.833 94 K HN 0.123 nan 8.250 nan 0.000 0.493 95 G N 2.831 111.607 108.800 -0.040 0.000 2.712 95 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.683 95 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.683 95 G C -2.958 171.915 174.900 -0.046 0.000 1.320 95 G CA -1.281 43.796 45.100 -0.038 0.000 0.847 95 G HN -0.040 nan 8.290 nan 0.000 0.553 96 P HA 0.404 nan 4.420 nan 0.000 0.267 96 P C -0.163 177.118 177.300 -0.031 0.000 1.200 96 P CA -0.037 63.036 63.100 -0.045 0.000 0.772 96 P CB 1.101 32.788 31.700 -0.023 0.000 0.855 97 V N 4.300 124.191 119.914 -0.038 0.000 2.448 97 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 97 V C 0.715 176.874 176.094 0.109 0.000 1.025 97 V CA -0.917 61.388 62.300 0.008 0.000 0.859 97 V CB 1.392 33.202 31.823 -0.022 0.000 0.988 97 V HN 0.461 nan 8.190 nan 0.000 0.431 98 I N 1.563 122.204 120.570 0.117 0.000 2.581 98 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 98 I C 0.364 176.601 176.117 0.199 0.000 1.047 98 I CA -0.527 60.868 61.300 0.158 0.000 1.374 98 I CB 0.621 38.660 38.000 0.066 0.000 1.423 98 I HN 0.612 nan 8.210 nan 0.000 0.549 99 Q N 4.103 123.989 119.800 0.145 0.000 2.333 99 Q HA 0.045 4.385 4.340 -0.000 0.000 0.299 99 Q C 0.414 176.322 176.000 -0.154 0.000 1.067 99 Q CA 0.392 56.115 55.803 -0.132 0.000 0.943 99 Q CB 1.104 29.662 28.738 -0.300 0.000 1.233 99 Q HN 0.750 nan 8.270 nan 0.000 0.401 100 M N 1.052 120.500 119.600 -0.252 0.000 2.287 100 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 100 M C -0.425 175.435 176.300 -0.733 0.000 1.079 100 M CA 1.190 56.196 55.300 -0.490 0.000 1.146 100 M CB 0.485 32.727 32.600 -0.597 0.000 1.374 100 M HN 0.513 nan 8.290 nan 0.000 0.435 101 Y N -1.100 119.108 120.300 -0.154 0.000 2.512 101 Y HA 0.450 5.000 4.550 -0.000 0.000 0.348 101 Y C -0.505 175.358 175.900 -0.062 0.000 0.990 101 Y CA -1.167 56.899 58.100 -0.057 0.000 1.033 101 Y CB 1.824 40.314 38.460 0.050 0.000 1.259 101 Y HN -0.271 nan 8.280 nan 0.000 0.461 102 T N 2.716 117.351 114.554 0.135 0.000 3.143 102 T HA 0.230 4.580 4.350 -0.000 0.000 0.312 102 T C -1.299 173.434 174.700 0.054 0.000 0.986 102 T CA -0.965 61.184 62.100 0.083 0.000 1.024 102 T CB 0.608 69.510 68.868 0.057 0.000 1.030 102 T HN 0.605 nan 8.240 nan 0.000 0.448 103 N N 3.551 122.268 118.700 0.028 0.000 2.716 103 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 103 N C 0.865 176.288 175.510 -0.146 0.000 1.170 103 N CA -0.242 52.787 53.050 -0.034 0.000 0.807 103 N CB 1.327 39.821 38.487 0.011 0.000 1.183 103 N HN 0.289 nan 8.380 nan 0.000 0.524 104 V N 1.532 121.270 119.914 -0.294 0.000 2.626 104 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 104 V C 1.753 177.688 176.094 -0.264 0.000 1.067 104 V CA 1.116 63.106 62.300 -0.516 0.000 1.081 104 V CB -0.256 31.192 31.823 -0.626 0.000 0.686 104 V HN 0.506 nan 8.190 nan 0.000 0.468 105 D N 0.348 120.650 120.400 -0.163 0.000 2.149 105 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 105 D C 2.071 178.322 176.300 -0.083 0.000 0.990 105 D CA 1.452 55.390 54.000 -0.103 0.000 0.839 105 D CB -0.029 40.726 40.800 -0.075 0.000 0.948 105 D HN 0.551 nan 8.370 nan 0.000 0.460 106 Q N -0.402 119.352 119.800 -0.076 0.000 2.194 106 Q HA 0.067 4.407 4.340 -0.000 0.000 0.214 106 Q C -0.512 175.475 176.000 -0.021 0.000 0.838 106 Q CA -0.151 55.622 55.803 -0.051 0.000 0.972 106 Q CB 1.224 29.930 28.738 -0.054 0.000 1.131 106 Q HN -0.037 nan 8.270 nan 0.000 0.498 107 D N 0.595 120.984 120.400 -0.018 0.000 2.800 107 D HA -0.177 4.463 4.640 -0.000 0.000 0.232 107 D C -1.495 174.861 176.300 0.094 0.000 1.137 107 D CA 0.490 54.532 54.000 0.071 0.000 0.718 107 D CB -0.835 40.032 40.800 0.111 0.000 1.084 107 D HN 0.202 nan 8.370 nan 0.000 0.432 108 L N 0.132 121.403 121.223 0.080 0.000 2.385 108 L HA 0.742 5.082 4.340 -0.000 0.000 0.273 108 L C -0.739 176.226 176.870 0.158 0.000 0.990 108 L CA -0.812 54.095 54.840 0.112 0.000 0.821 108 L CB 2.014 44.109 42.059 0.059 0.000 1.279 108 L HN 0.037 nan 8.230 nan 0.000 0.412 109 V N 1.209 121.208 119.914 0.142 0.000 3.078 109 V HA 1.091 5.211 4.120 -0.000 0.000 0.311 109 V C -0.406 175.631 176.094 -0.095 0.000 1.138 109 V CA -0.043 62.253 62.300 -0.008 0.000 1.007 109 V CB 1.614 33.285 31.823 -0.253 0.000 1.045 109 V HN 0.991 nan 8.190 nan 0.000 0.432 110 G N 1.645 110.252 108.800 -0.321 0.000 2.701 110 G HA2 0.642 4.602 3.960 -0.000 0.000 0.300 110 G HA3 0.642 4.602 3.960 -0.000 0.000 0.300 110 G C -1.421 173.175 174.900 -0.507 0.000 1.410 110 G CA -0.594 44.168 45.100 -0.563 0.000 1.014 110 G HN 0.744 nan 8.290 nan 0.000 0.509 111 W N 0.411 121.592 121.300 -0.199 0.000 2.703 111 W HA 0.450 5.110 4.660 -0.000 0.000 0.359 111 W C -2.308 174.104 176.519 -0.180 0.000 1.168 111 W CA -1.990 55.267 57.345 -0.147 0.000 1.177 111 W CB 1.529 30.932 29.460 -0.095 0.000 1.434 111 W HN 0.263 nan 8.180 nan 0.000 0.618 112 P HA 0.097 nan 4.420 nan 0.000 0.271 112 P C -0.370 176.949 177.300 0.032 0.000 1.216 112 P CA 0.154 63.273 63.100 0.032 0.000 0.776 112 P CB 0.366 32.078 31.700 0.019 0.000 0.881 113 A N 5.430 128.253 122.820 0.005 0.000 2.524 113 A HA 0.330 4.650 4.320 -0.000 0.000 0.250 113 A C -1.600 175.979 177.584 -0.008 0.000 1.078 113 A CA -0.710 51.331 52.037 0.006 0.000 0.761 113 A CB -1.150 17.857 19.000 0.011 0.000 1.012 113 A HN 0.434 nan 8.150 nan 0.000 0.500 114 P HA 0.125 nan 4.420 nan 0.000 0.275 114 P C -0.635 176.644 177.300 -0.035 0.000 1.266 114 P CA -0.353 62.718 63.100 -0.050 0.000 0.793 114 P CB 0.403 32.052 31.700 -0.084 0.000 1.074 115 Q N -0.673 119.103 119.800 -0.041 0.000 2.364 115 Q HA 0.371 4.711 4.340 -0.000 0.000 0.267 115 Q C 1.017 176.998 176.000 -0.031 0.000 0.999 115 Q CA 0.550 56.334 55.803 -0.031 0.000 0.886 115 Q CB -0.022 28.697 28.738 -0.033 0.000 1.243 115 Q HN 0.885 nan 8.270 nan 0.000 0.415 116 G N 1.169 109.956 108.800 -0.021 0.000 2.175 116 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 116 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 116 G C 0.161 175.053 174.900 -0.013 0.000 0.982 116 G CA 0.227 45.316 45.100 -0.019 0.000 0.641 116 G HN 0.771 nan 8.290 nan 0.000 0.527 117 S N -0.799 114.895 115.700 -0.009 0.000 2.718 117 S HA 0.873 5.342 4.470 -0.000 0.000 0.300 117 S C -0.221 174.385 174.600 0.010 0.000 1.117 117 S CA 0.129 58.331 58.200 0.002 0.000 1.002 117 S CB 2.585 65.788 63.200 0.004 0.000 1.092 117 S HN 1.181 nan 8.310 nan 0.000 0.542 118 R N 0.746 121.258 120.500 0.021 0.000 2.536 118 R HA 0.393 4.732 4.340 -0.000 0.000 0.269 118 R C -1.564 174.758 176.300 0.037 0.000 1.113 118 R CA -0.293 55.822 56.100 0.024 0.000 0.948 118 R CB 1.686 31.997 30.300 0.019 0.000 1.237 118 R HN 0.727 nan 8.270 nan 0.000 0.441 119 S N 4.007 119.730 115.700 0.040 0.000 2.565 119 S HA 0.337 4.807 4.470 -0.000 0.000 0.274 119 S C 0.285 174.911 174.600 0.044 0.000 1.309 119 S CA -0.579 57.655 58.200 0.056 0.000 1.043 119 S CB 0.812 64.049 63.200 0.061 0.000 0.939 119 S HN 0.428 nan 8.310 nan 0.000 0.504 120 L N 2.213 123.471 121.223 0.057 0.000 2.436 120 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 120 L C 0.488 177.351 176.870 -0.012 0.000 1.168 120 L CA -0.179 54.681 54.840 0.033 0.000 0.815 120 L CB 0.857 42.950 42.059 0.057 0.000 1.109 120 L HN 0.567 nan 8.230 nan 0.000 0.462 121 T N 3.149 117.643 114.554 -0.099 0.000 2.837 121 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 121 T C -2.410 172.181 174.700 -0.183 0.000 0.984 121 T CA -1.175 60.799 62.100 -0.209 0.000 1.049 121 T CB 1.471 70.057 68.868 -0.471 0.000 0.947 121 T HN 0.318 nan 8.240 nan 0.000 0.472 122 P HA 0.154 nan 4.420 nan 0.000 0.271 122 P C -0.009 177.284 177.300 -0.013 0.000 1.216 122 P CA -0.649 62.421 63.100 -0.049 0.000 0.776 122 P CB 0.283 31.959 31.700 -0.041 0.000 0.881 123 C N 3.424 122.759 119.300 0.059 0.000 2.662 123 C HA 0.272 4.732 4.460 -0.000 0.000 0.420 123 C C 1.488 176.528 174.990 0.083 0.000 1.314 123 C CA 1.080 60.174 59.018 0.126 0.000 1.963 123 C CB -1.125 26.669 27.740 0.090 0.000 2.686 123 C HN 0.804 nan 8.230 nan 0.000 0.609 124 T N 0.449 115.068 114.554 0.108 0.000 3.262 124 T HA 0.088 4.438 4.350 -0.000 0.000 0.300 124 T C 0.576 175.309 174.700 0.056 0.000 0.959 124 T CA 0.383 62.523 62.100 0.067 0.000 0.936 124 T CB -0.943 67.963 68.868 0.062 0.000 1.169 124 T HN 1.078 nan 8.240 nan 0.000 0.532 125 C N -0.044 119.288 119.300 0.054 0.000 3.038 125 C HA 0.756 5.216 4.460 -0.000 0.000 0.279 125 C C 2.347 177.352 174.990 0.024 0.000 1.276 125 C CA 0.096 59.134 59.018 0.032 0.000 1.697 125 C CB -1.103 26.648 27.740 0.018 0.000 2.032 125 C HN 0.931 nan 8.230 nan 0.000 0.636 126 G N 1.647 110.464 108.800 0.028 0.000 2.196 126 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.268 126 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.268 126 G C 0.401 175.313 174.900 0.021 0.000 0.975 126 G CA 0.855 45.971 45.100 0.025 0.000 0.648 126 G HN 1.115 nan 8.290 nan 0.000 0.538 127 S N -0.671 115.039 115.700 0.016 0.000 2.560 127 S HA 0.410 4.880 4.470 -0.000 0.000 0.276 127 S C 1.522 176.124 174.600 0.003 0.000 1.350 127 S CA 0.972 59.178 58.200 0.010 0.000 1.024 127 S CB 0.753 63.961 63.200 0.014 0.000 0.864 127 S HN 0.607 nan 8.310 nan 0.000 0.536 128 S N 1.102 116.798 115.700 -0.005 0.000 2.559 128 S HA 0.198 4.668 4.470 -0.000 0.000 0.226 128 S C -0.672 173.893 174.600 -0.059 0.000 1.000 128 S CA -0.424 57.767 58.200 -0.016 0.000 0.948 128 S CB 0.139 63.336 63.200 -0.004 0.000 0.870 128 S HN 0.696 nan 8.310 nan 0.000 0.497 129 D N 2.671 123.032 120.400 -0.065 0.000 2.411 129 D HA 0.309 4.949 4.640 -0.000 0.000 0.225 129 D C -0.292 175.859 176.300 -0.249 0.000 1.156 129 D CA 0.092 54.002 54.000 -0.150 0.000 0.874 129 D CB 0.848 41.620 40.800 -0.048 0.000 1.034 129 D HN 0.259 nan 8.370 nan 0.000 0.502 130 L N 1.537 122.516 121.223 -0.405 0.000 2.365 130 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 130 L C -0.736 175.686 176.870 -0.748 0.000 1.033 130 L CA -1.049 53.568 54.840 -0.373 0.000 0.802 130 L CB 0.906 42.793 42.059 -0.288 0.000 1.267 130 L HN 0.231 nan 8.230 nan 0.000 0.457 131 Y N 0.838 121.082 120.300 -0.092 0.000 2.332 131 Y HA 0.412 4.962 4.550 -0.000 0.000 0.325 131 Y C -0.499 175.348 175.900 -0.088 0.000 1.054 131 Y CA -0.409 57.647 58.100 -0.072 0.000 1.119 131 Y CB 1.834 40.265 38.460 -0.048 0.000 1.168 131 Y HN 0.323 nan 8.280 nan 0.000 0.439 132 L N 4.449 125.669 121.223 -0.005 0.000 2.292 132 L HA 0.750 5.090 4.340 -0.000 0.000 0.284 132 L C -1.124 175.734 176.870 -0.020 0.000 1.065 132 L CA -0.882 53.916 54.840 -0.071 0.000 0.806 132 L CB 0.812 42.746 42.059 -0.208 0.000 1.175 132 L HN 0.464 nan 8.230 nan 0.000 0.431 133 V N 3.594 123.502 119.914 -0.010 0.000 2.398 133 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 133 V C 0.546 176.631 176.094 -0.015 0.000 1.026 133 V CA -0.497 61.804 62.300 0.002 0.000 0.868 133 V CB 1.542 33.377 31.823 0.021 0.000 0.982 133 V HN 0.913 nan 8.190 nan 0.000 0.443 134 T N 1.823 116.350 114.554 -0.045 0.000 2.862 134 T HA 0.324 4.674 4.350 -0.000 0.000 0.276 134 T C 1.171 175.810 174.700 -0.102 0.000 0.974 134 T CA -0.518 61.535 62.100 -0.078 0.000 0.966 134 T CB 0.845 69.617 68.868 -0.160 0.000 1.072 134 T HN 0.747 nan 8.240 nan 0.000 0.538 135 R N -0.206 120.178 120.500 -0.193 0.000 2.341 135 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 135 R C 0.812 176.886 176.300 -0.376 0.000 1.082 135 R CA 1.123 57.056 56.100 -0.278 0.000 1.017 135 R CB -0.570 29.525 30.300 -0.343 0.000 0.860 135 R HN 0.695 nan 8.270 nan 0.000 0.473 136 H N -0.056 118.977 119.070 -0.062 0.000 2.652 136 H HA 0.345 4.901 4.556 -0.000 0.000 0.274 136 H C 0.885 176.185 175.328 -0.047 0.000 1.021 136 H CA 0.279 56.290 56.048 -0.061 0.000 1.187 136 H CB 1.189 30.891 29.762 -0.100 0.000 1.505 136 H HN 0.380 nan 8.280 nan 0.000 0.530 137 A N 0.928 123.759 122.820 0.019 0.000 2.945 137 A HA -0.191 4.129 4.320 -0.000 0.000 0.251 137 A C -0.138 177.463 177.584 0.029 0.000 1.355 137 A CA 0.781 52.830 52.037 0.019 0.000 0.905 137 A CB -1.836 17.179 19.000 0.026 0.000 1.104 137 A HN 0.340 nan 8.150 nan 0.000 0.733 138 D N -0.330 120.082 120.400 0.020 0.000 2.341 138 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 138 D C 0.228 176.553 176.300 0.041 0.000 1.106 138 D CA 0.330 54.352 54.000 0.036 0.000 0.905 138 D CB 1.457 42.243 40.800 -0.024 0.000 1.202 138 D HN 0.279 nan 8.370 nan 0.000 0.426 139 V N 3.083 123.046 119.914 0.081 0.000 2.459 139 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 139 V C 0.316 176.493 176.094 0.138 0.000 1.029 139 V CA -0.687 61.669 62.300 0.094 0.000 0.874 139 V CB 1.608 33.478 31.823 0.078 0.000 0.985 139 V HN 0.347 nan 8.190 nan 0.000 0.438 140 I N 6.099 126.744 120.570 0.125 0.000 2.439 140 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 140 I C -2.647 173.493 176.117 0.038 0.000 1.021 140 I CA -2.024 59.334 61.300 0.098 0.000 1.091 140 I CB 2.733 40.774 38.000 0.068 0.000 1.242 140 I HN 0.421 nan 8.210 nan 0.000 0.439 141 P HA 0.139 nan 4.420 nan 0.000 0.271 141 P C -0.887 176.283 177.300 -0.216 0.000 1.220 141 P CA -0.072 62.904 63.100 -0.206 0.000 0.768 141 P CB 0.817 32.463 31.700 -0.090 0.000 0.848 142 V N 4.613 124.332 119.914 -0.324 0.000 2.524 142 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 142 V C 0.170 176.146 176.094 -0.197 0.000 1.035 142 V CA -0.769 61.411 62.300 -0.200 0.000 0.867 142 V CB 1.762 33.484 31.823 -0.167 0.000 1.004 142 V HN 0.380 nan 8.190 nan 0.000 0.426 143 R N 3.988 124.416 120.500 -0.120 0.000 2.438 143 R HA 0.376 4.716 4.340 -0.000 0.000 0.287 143 R C 0.081 176.366 176.300 -0.026 0.000 1.077 143 R CA -0.133 55.917 56.100 -0.083 0.000 1.034 143 R CB 0.509 30.777 30.300 -0.053 0.000 0.993 143 R HN 0.741 nan 8.270 nan 0.000 0.459 144 R N 3.509 124.005 120.500 -0.007 0.000 2.340 144 R HA 0.175 4.515 4.340 -0.000 0.000 0.300 144 R C 0.102 176.440 176.300 0.064 0.000 1.069 144 R CA -0.392 55.751 56.100 0.071 0.000 0.984 144 R CB 0.661 31.011 30.300 0.083 0.000 1.003 144 R HN 0.637 nan 8.270 nan 0.000 0.459 145 R N 2.563 123.112 120.500 0.082 0.000 2.102 145 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 145 R C 0.767 177.085 176.300 0.030 0.000 1.131 145 R CA 0.987 57.112 56.100 0.042 0.000 1.054 145 R CB 0.104 30.422 30.300 0.030 0.000 0.954 145 R HN 0.781 nan 8.270 nan 0.000 0.465 146 G N -0.267 108.548 108.800 0.025 0.000 3.183 146 G HA2 0.186 4.146 3.960 -0.000 0.000 0.247 146 G HA3 0.186 4.146 3.960 -0.000 0.000 0.247 146 G C -0.352 174.532 174.900 -0.026 0.000 1.211 146 G CA -0.275 44.819 45.100 -0.010 0.000 0.835 146 G HN -0.129 nan 8.290 nan 0.000 0.604 147 D N 0.034 120.383 120.400 -0.084 0.000 2.144 147 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 147 D C 2.248 178.324 176.300 -0.373 0.000 0.978 147 D CA 2.018 55.949 54.000 -0.116 0.000 0.833 147 D CB 0.120 40.858 40.800 -0.102 0.000 0.961 147 D HN 0.346 nan 8.370 nan 0.000 0.470 148 S N -1.321 114.050 115.700 -0.548 0.000 2.952 148 S HA 0.315 4.785 4.470 -0.000 0.000 0.251 148 S C 0.261 174.308 174.600 -0.921 0.000 1.021 148 S CA -0.730 56.835 58.200 -1.059 0.000 1.067 148 S CB 0.917 63.794 63.200 -0.538 0.000 1.002 148 S HN -0.048 nan 8.310 nan 0.000 0.574 149 R N 0.747 120.956 120.500 -0.486 0.000 2.686 149 R HA 0.807 5.147 4.340 -0.000 0.000 0.286 149 R C -0.487 175.928 176.300 0.191 0.000 0.969 149 R CA 0.025 56.075 56.100 -0.083 0.000 0.898 149 R CB 1.513 31.780 30.300 -0.055 0.000 1.183 149 R HN 0.286 nan 8.270 nan 0.000 0.456 150 G N 0.927 109.871 108.800 0.240 0.000 2.706 150 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 150 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 150 G C -1.574 173.382 174.900 0.092 0.000 1.403 150 G CA -0.585 44.629 45.100 0.189 0.000 0.954 150 G HN 0.702 nan 8.290 nan 0.000 0.500 151 S N 0.759 116.482 115.700 0.040 0.000 2.454 151 S HA 0.626 5.096 4.470 -0.000 0.000 0.306 151 S C -0.352 174.240 174.600 -0.012 0.000 1.100 151 S CA -0.757 57.454 58.200 0.017 0.000 1.087 151 S CB 1.614 64.821 63.200 0.011 0.000 1.019 151 S HN 0.456 nan 8.310 nan 0.000 0.480 152 L N 3.318 124.535 121.223 -0.010 0.000 2.513 152 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 152 L C 1.236 178.090 176.870 -0.027 0.000 1.187 152 L CA 0.069 54.894 54.840 -0.025 0.000 0.895 152 L CB -0.191 41.862 42.059 -0.010 0.000 1.147 152 L HN 0.752 nan 8.230 nan 0.000 0.483 153 L N 1.927 123.126 121.223 -0.041 0.000 2.191 153 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 153 L C 0.665 177.522 176.870 -0.022 0.000 1.103 153 L CA 1.327 56.147 54.840 -0.033 0.000 0.769 153 L CB -0.281 41.753 42.059 -0.040 0.000 0.908 153 L HN 0.656 nan 8.230 nan 0.000 0.438 154 S N -0.892 114.795 115.700 -0.021 0.000 2.721 154 S HA 0.400 4.869 4.470 -0.000 0.000 0.264 154 S C -2.447 172.135 174.600 -0.029 0.000 1.161 154 S CA -1.096 57.089 58.200 -0.025 0.000 1.113 154 S CB 1.463 64.646 63.200 -0.029 0.000 1.079 154 S HN -0.154 nan 8.310 nan 0.000 0.479 155 P HA 0.230 nan 4.420 nan 0.000 0.266 155 P C -0.355 176.923 177.300 -0.036 0.000 1.195 155 P CA -0.203 62.889 63.100 -0.015 0.000 0.768 155 P CB 0.524 32.220 31.700 -0.007 0.000 0.838 156 R N 2.708 123.196 120.500 -0.020 0.000 2.854 156 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 156 R C -2.605 173.701 176.300 0.009 0.000 0.994 156 R CA -2.668 53.395 56.100 -0.061 0.000 0.945 156 R CB -0.112 30.137 30.300 -0.086 0.000 1.194 156 R HN 0.229 nan 8.270 nan 0.000 0.476 157 P HA -0.005 nan 4.420 nan 0.000 0.267 157 P C 1.015 178.383 177.300 0.113 0.000 1.201 157 P CA -0.258 62.873 63.100 0.051 0.000 0.775 157 P CB 0.575 32.302 31.700 0.045 0.000 0.854 158 I N 2.257 122.889 120.570 0.104 0.000 2.361 158 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 158 I C 1.750 177.963 176.117 0.160 0.000 1.133 158 I CA 2.083 63.459 61.300 0.127 0.000 1.413 158 I CB -1.118 36.941 38.000 0.098 0.000 1.073 158 I HN 0.349 nan 8.210 nan 0.000 0.424 159 S N -0.172 115.617 115.700 0.150 0.000 2.419 159 S HA -0.279 4.191 4.470 -0.000 0.000 0.233 159 S C 2.131 176.866 174.600 0.223 0.000 1.016 159 S CA 0.956 59.253 58.200 0.161 0.000 0.974 159 S CB -1.142 62.136 63.200 0.130 0.000 0.786 159 S HN 0.568 nan 8.310 nan 0.000 0.492 160 Y N 1.382 121.738 120.300 0.094 0.000 2.352 160 Y HA 0.228 4.778 4.550 0.000 0.000 0.292 160 Y C 1.451 177.441 175.900 0.149 0.000 1.136 160 Y CA 0.770 58.934 58.100 0.106 0.000 1.227 160 Y CB -0.090 38.408 38.460 0.064 0.000 0.991 160 Y HN 0.245 nan 8.280 nan 0.000 0.545 161 L N 0.294 121.643 121.223 0.210 0.000 2.640 161 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 161 L C 1.079 178.081 176.870 0.219 0.000 1.123 161 L CA 0.365 55.303 54.840 0.164 0.000 0.900 161 L CB -1.099 41.082 42.059 0.203 0.000 1.146 161 L HN -0.039 nan 8.230 nan 0.000 0.484 162 K N 0.438 120.950 120.400 0.186 0.000 2.416 162 K HA 0.483 4.803 4.320 -0.000 0.000 0.283 162 K C 1.279 177.963 176.600 0.141 0.000 1.037 162 K CA 0.312 56.700 56.287 0.169 0.000 0.995 162 K CB -0.805 31.783 32.500 0.147 0.000 0.938 162 K HN 0.518 nan 8.250 nan 0.000 0.475 163 G N 0.880 109.770 108.800 0.151 0.000 2.132 163 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 163 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 163 G C 0.786 175.771 174.900 0.141 0.000 1.000 163 G CA 0.580 45.762 45.100 0.136 0.000 0.693 163 G HN 1.102 nan 8.290 nan 0.000 0.515 164 S N -0.305 115.529 115.700 0.224 0.000 2.603 164 S HA 0.323 4.793 4.470 -0.000 0.000 0.232 164 S C 1.248 176.099 174.600 0.417 0.000 1.016 164 S CA 0.540 58.911 58.200 0.286 0.000 0.976 164 S CB 0.477 63.852 63.200 0.293 0.000 0.921 164 S HN 1.384 nan 8.310 nan 0.000 0.516 165 S N 1.068 116.879 115.700 0.186 0.000 2.549 165 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 165 S C 1.346 176.030 174.600 0.140 0.000 1.314 165 S CA 0.401 58.541 58.200 -0.101 0.000 1.062 165 S CB 0.755 63.816 63.200 -0.232 0.000 0.865 165 S HN 0.705 nan 8.310 nan 0.000 0.498 166 G N 2.105 110.996 108.800 0.152 0.000 2.254 166 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.225 166 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.225 166 G C 0.516 175.554 174.900 0.230 0.000 1.003 166 G CA -0.112 45.120 45.100 0.221 0.000 0.622 166 G HN 1.398 nan 8.290 nan 0.000 0.507 167 G N 1.228 110.185 108.800 0.262 0.000 2.636 167 G HA2 0.551 4.511 3.960 -0.000 0.000 0.246 167 G HA3 0.551 4.511 3.960 -0.000 0.000 0.246 167 G C -1.827 173.187 174.900 0.191 0.000 1.216 167 G CA -0.095 45.132 45.100 0.211 0.000 0.854 167 G HN 0.364 nan 8.290 nan 0.000 0.572 168 P HA 0.276 nan 4.420 nan 0.000 0.281 168 P C -0.704 176.615 177.300 0.033 0.000 1.249 168 P CA -0.414 62.734 63.100 0.079 0.000 0.810 168 P CB 1.625 33.365 31.700 0.067 0.000 1.008 169 L N 3.170 124.376 121.223 -0.027 0.000 2.294 169 L HA 0.394 4.734 4.340 -0.000 0.000 0.283 169 L C 0.062 176.884 176.870 -0.080 0.000 1.015 169 L CA -0.736 54.033 54.840 -0.119 0.000 0.831 169 L CB 0.683 42.538 42.059 -0.339 0.000 1.217 169 L HN 0.213 nan 8.230 nan 0.000 0.420 170 L N 3.472 124.695 121.223 0.000 0.000 2.325 170 L HA 0.454 4.794 4.340 -0.000 0.000 0.279 170 L C 0.454 177.389 176.870 0.108 0.000 1.054 170 L CA -0.779 54.099 54.840 0.062 0.000 0.804 170 L CB 1.547 43.660 42.059 0.090 0.000 1.200 170 L HN 0.694 nan 8.230 nan 0.000 0.436 171 C N 1.090 120.437 119.300 0.078 0.000 2.480 171 C HA 0.394 4.854 4.460 -0.000 0.000 0.344 171 C C -1.059 174.003 174.990 0.120 0.000 1.380 171 C CA -1.206 57.864 59.018 0.088 0.000 2.386 171 C CB 0.434 28.194 27.740 0.032 0.000 2.210 171 C HN 0.670 nan 8.230 nan 0.000 0.640 172 P HA 0.008 nan 4.420 nan 0.000 0.221 172 P C 1.088 178.330 177.300 -0.096 0.000 1.145 172 P CA 2.403 65.528 63.100 0.043 0.000 0.795 172 P CB -0.162 31.571 31.700 0.055 0.000 0.775 173 A N -1.304 121.421 122.820 -0.159 0.000 2.275 173 A HA 0.499 4.819 4.320 -0.000 0.000 0.212 173 A C 1.644 179.044 177.584 -0.307 0.000 1.201 173 A CA 0.579 52.426 52.037 -0.317 0.000 0.843 173 A CB -1.012 17.646 19.000 -0.571 0.000 0.873 173 A HN 0.225 nan 8.150 nan 0.000 0.492 174 G N -0.956 107.768 108.800 -0.127 0.000 2.159 174 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 174 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 174 G C 0.045 175.037 174.900 0.154 0.000 0.977 174 G CA 0.488 45.586 45.100 -0.003 0.000 0.652 174 G HN 0.785 nan 8.290 nan 0.000 0.531 175 H N 0.343 119.416 119.070 0.006 0.000 2.505 175 H HA 0.581 5.137 4.556 -0.000 0.000 0.351 175 H C 0.773 176.102 175.328 0.001 0.000 1.151 175 H CA -0.514 55.538 56.048 0.006 0.000 1.339 175 H CB 1.377 31.142 29.762 0.006 0.000 1.483 175 H HN 0.450 nan 8.280 nan 0.000 0.558 176 A N 2.286 125.173 122.820 0.111 0.000 2.409 176 A HA 0.198 4.518 4.320 -0.000 0.000 0.267 176 A C 0.845 178.437 177.584 0.012 0.000 1.127 176 A CA -0.445 51.617 52.037 0.041 0.000 0.795 176 A CB 0.210 19.223 19.000 0.020 0.000 1.061 176 A HN 0.586 nan 8.150 nan 0.000 0.502 177 V N 2.459 122.351 119.914 -0.037 0.000 3.085 177 V HA 0.415 4.535 4.120 -0.000 0.000 0.245 177 V C 1.254 177.306 176.094 -0.071 0.000 1.114 177 V CA 1.234 63.491 62.300 -0.071 0.000 1.108 177 V CB -0.286 31.441 31.823 -0.161 0.000 0.798 177 V HN 1.225 nan 8.190 nan 0.000 0.471 178 G N -0.555 108.184 108.800 -0.102 0.000 2.506 178 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 178 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 178 G C -2.383 172.546 174.900 0.049 0.000 1.425 178 G CA -0.647 44.471 45.100 0.031 0.000 0.788 178 G HN -0.078 nan 8.290 nan 0.000 0.490 179 L N 0.841 122.147 121.223 0.138 0.000 2.295 179 L HA 0.536 4.876 4.340 -0.000 0.000 0.285 179 L C 0.046 177.095 176.870 0.298 0.000 1.035 179 L CA -0.824 54.119 54.840 0.171 0.000 0.806 179 L CB 1.194 43.327 42.059 0.123 0.000 1.214 179 L HN 0.494 nan 8.230 nan 0.000 0.426 180 F N 3.516 123.541 119.950 0.124 0.000 2.571 180 F HA 0.008 4.535 4.527 -0.000 0.000 0.390 180 F C 1.171 177.073 175.800 0.170 0.000 1.043 180 F CA 0.287 58.378 58.000 0.151 0.000 1.164 180 F CB 0.299 39.366 39.000 0.113 0.000 1.049 180 F HN 0.649 nan 8.300 nan 0.000 0.552 181 K N 4.553 124.981 120.400 0.046 0.000 2.172 181 K HA 0.562 4.882 4.320 -0.000 0.000 0.203 181 K C -0.410 175.998 176.600 -0.321 0.000 1.040 181 K CA 0.835 57.069 56.287 -0.088 0.000 0.974 181 K CB 0.253 32.782 32.500 0.049 0.000 0.857 181 K HN 0.683 nan 8.250 nan 0.000 0.464 182 A N -0.134 122.495 122.820 -0.319 0.000 2.605 182 A HA 0.662 4.982 4.320 -0.000 0.000 0.294 182 A C -1.651 176.029 177.584 0.161 0.000 1.062 182 A CA -0.588 51.307 52.037 -0.238 0.000 0.682 182 A CB 1.185 20.097 19.000 -0.146 0.000 1.278 182 A HN 0.233 nan 8.150 nan 0.000 0.410 183 A N 0.539 123.492 122.820 0.222 0.000 2.363 183 A HA 0.600 4.920 4.320 -0.000 0.000 0.270 183 A C -0.244 177.433 177.584 0.154 0.000 1.121 183 A CA -0.258 51.967 52.037 0.314 0.000 0.800 183 A CB 0.265 19.450 19.000 0.308 0.000 1.052 183 A HN 1.483 nan 8.150 nan 0.000 0.493 184 V N 2.594 122.590 119.914 0.137 0.000 2.318 184 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 184 V C -0.287 175.846 176.094 0.066 0.000 1.030 184 V CA -0.434 61.913 62.300 0.079 0.000 0.844 184 V CB 0.123 31.987 31.823 0.068 0.000 1.015 184 V HN 0.942 nan 8.190 nan 0.000 0.460 185 C N 3.441 122.772 119.300 0.052 0.000 2.382 185 C HA 0.654 5.114 4.460 -0.000 0.000 0.327 185 C C 0.718 175.727 174.990 0.031 0.000 1.250 185 C CA -0.535 58.511 59.018 0.047 0.000 1.707 185 C CB 1.330 29.100 27.740 0.050 0.000 2.272 185 C HN 0.797 nan 8.230 nan 0.000 0.506 186 T N 3.472 118.043 114.554 0.028 0.000 2.821 186 T HA 0.371 4.721 4.350 -0.000 0.000 0.307 186 T C 0.160 174.871 174.700 0.020 0.000 1.034 186 T CA -0.397 61.715 62.100 0.020 0.000 0.953 186 T CB 0.197 69.075 68.868 0.016 0.000 0.968 186 T HN 0.760 nan 8.240 nan 0.000 0.462 187 R N 2.278 122.789 120.500 0.018 0.000 3.264 187 R HA -0.225 4.115 4.340 -0.000 0.000 0.251 187 R C 1.164 177.477 176.300 0.022 0.000 0.971 187 R CA 0.589 56.700 56.100 0.017 0.000 0.658 187 R CB -2.125 28.183 30.300 0.013 0.000 1.095 187 R HN 1.230 nan 8.270 nan 0.000 0.443 188 G N -1.535 107.282 108.800 0.029 0.000 2.184 188 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 188 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 188 G C 0.120 175.044 174.900 0.041 0.000 0.975 188 G CA 0.155 45.277 45.100 0.036 0.000 0.642 188 G HN 0.329 nan 8.290 nan 0.000 0.536 189 V N 1.341 121.276 119.914 0.035 0.000 2.334 189 V HA 0.740 4.860 4.120 -0.000 0.000 0.281 189 V C 0.716 176.836 176.094 0.043 0.000 1.016 189 V CA -0.433 61.888 62.300 0.034 0.000 0.832 189 V CB 1.221 33.055 31.823 0.019 0.000 0.999 189 V HN 1.041 nan 8.190 nan 0.000 0.439 190 A N 4.873 127.728 122.820 0.060 0.000 2.409 190 A HA 0.495 4.815 4.320 -0.000 0.000 0.267 190 A C 0.854 178.468 177.584 0.050 0.000 1.127 190 A CA -0.062 52.018 52.037 0.071 0.000 0.795 190 A CB 0.262 19.325 19.000 0.105 0.000 1.061 190 A HN 0.918 nan 8.150 nan 0.000 0.502 191 K N 1.093 121.520 120.400 0.045 0.000 2.464 191 K HA 0.436 4.756 4.320 -0.000 0.000 0.206 191 K C 0.300 176.919 176.600 0.032 0.000 1.186 191 K CA 0.795 57.099 56.287 0.029 0.000 0.990 191 K CB 0.957 33.470 32.500 0.022 0.000 1.003 191 K HN 0.776 nan 8.250 nan 0.000 0.562 192 A N 0.991 123.842 122.820 0.051 0.000 2.583 192 A HA 0.707 5.027 4.320 -0.000 0.000 0.289 192 A C -1.392 176.257 177.584 0.108 0.000 1.151 192 A CA -0.692 51.383 52.037 0.064 0.000 0.695 192 A CB 1.544 20.579 19.000 0.058 0.000 1.290 192 A HN -0.039 nan 8.150 nan 0.000 0.419 193 V N -1.606 118.397 119.914 0.148 0.000 2.925 193 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 193 V C -1.506 174.760 176.094 0.286 0.000 1.104 193 V CA -0.924 61.539 62.300 0.271 0.000 0.954 193 V CB 2.022 33.979 31.823 0.224 0.000 1.022 193 V HN 0.734 nan 8.190 nan 0.000 0.427 194 D N 2.977 123.552 120.400 0.291 0.000 2.193 194 D HA 0.706 5.346 4.640 -0.000 0.000 0.249 194 D C -0.721 175.776 176.300 0.327 0.000 1.034 194 D CA 0.319 54.417 54.000 0.163 0.000 0.902 194 D CB 1.974 42.800 40.800 0.044 0.000 1.182 194 D HN 0.711 nan 8.370 nan 0.000 0.436 195 F N -1.132 118.889 119.950 0.119 0.000 2.601 195 F HA 0.539 5.065 4.527 -0.000 0.000 0.309 195 F C -0.773 175.054 175.800 0.044 0.000 1.089 195 F CA -1.299 56.771 58.000 0.118 0.000 0.940 195 F CB 0.703 39.781 39.000 0.129 0.000 1.273 195 F HN 0.077 nan 8.300 nan 0.000 0.450 196 I N 4.907 125.619 120.570 0.236 0.000 2.347 196 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 196 I C -2.022 174.198 176.117 0.171 0.000 1.090 196 I CA -1.805 59.549 61.300 0.091 0.000 1.314 196 I CB 0.504 38.521 38.000 0.029 0.000 1.423 196 I HN 0.339 nan 8.210 nan 0.000 0.503 197 P HA -0.077 nan 4.420 nan 0.000 0.266 197 P C 0.811 178.126 177.300 0.025 0.000 1.195 197 P CA 0.102 63.318 63.100 0.194 0.000 0.768 197 P CB 1.512 33.275 31.700 0.104 0.000 0.838 198 V N 2.291 122.209 119.914 0.007 0.000 2.913 198 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 198 V C 1.923 177.939 176.094 -0.130 0.000 1.098 198 V CA 1.902 64.138 62.300 -0.107 0.000 1.121 198 V CB -1.073 30.704 31.823 -0.077 0.000 0.714 198 V HN 0.430 nan 8.190 nan 0.000 0.487 199 E N 0.484 120.642 120.200 -0.069 0.000 2.110 199 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 199 E C 1.976 178.510 176.600 -0.109 0.000 0.988 199 E CA 1.759 58.116 56.400 -0.071 0.000 0.804 199 E CB -0.395 29.285 29.700 -0.034 0.000 0.745 199 E HN 0.750 nan 8.360 nan 0.000 0.458 200 N N -0.126 118.499 118.700 -0.125 0.000 2.120 200 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 200 N C 1.411 176.767 175.510 -0.257 0.000 1.024 200 N CA 0.600 53.558 53.050 -0.153 0.000 0.852 200 N CB -0.080 38.326 38.487 -0.136 0.000 1.003 200 N HN 0.028 nan 8.380 nan 0.000 0.424 201 L N 1.856 122.836 121.223 -0.404 0.000 2.012 201 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 201 L C 2.139 178.735 176.870 -0.455 0.000 1.073 201 L CA 1.663 56.055 54.840 -0.745 0.000 0.748 201 L CB -0.603 40.828 42.059 -1.045 0.000 0.891 201 L HN 0.168 nan 8.230 nan 0.000 0.431 202 E N -1.323 118.718 120.200 -0.265 0.000 2.153 202 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 202 E C 2.045 178.590 176.600 -0.093 0.000 0.988 202 E CA 1.640 57.959 56.400 -0.134 0.000 0.811 202 E CB -0.140 29.508 29.700 -0.086 0.000 0.746 202 E HN 0.676 nan 8.360 nan 0.000 0.466 203 T N -1.956 112.538 114.554 -0.100 0.000 2.942 203 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 203 T C 2.062 176.733 174.700 -0.047 0.000 1.062 203 T CA 1.189 63.255 62.100 -0.057 0.000 1.139 203 T CB -0.398 68.440 68.868 -0.050 0.000 0.883 203 T HN -0.084 nan 8.240 nan 0.000 0.468 204 T N 2.112 116.609 114.554 -0.095 0.000 2.881 204 T HA 0.150 4.500 4.350 -0.000 0.000 0.270 204 T C 1.049 175.724 174.700 -0.042 0.000 1.068 204 T CA 0.799 62.867 62.100 -0.053 0.000 1.131 204 T CB -0.490 68.323 68.868 -0.091 0.000 0.871 204 T HN 0.446 nan 8.240 nan 0.000 0.479 205 M N 0.000 119.527 119.600 -0.122 0.000 2.572 205 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 205 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 205 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 205 M HN 0.000 nan 8.290 nan 0.000 0.411