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 3mch_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFRVGILTVS DKGFRGERQD TTHLAIREVL AGGPFEVAAY ELVPDEPPMI DATA SEQUENCE KKVLRLWADR EGLDLILTNG GTGLAPRDRT PEATRELLDR EVPGLAELMR DATA SEQUENCE LVGLRKTPMA ALSRGVAGVR GRTLILNLPG SPKGARESLE AVLPVLPHAL DATA SEQUENCE SLVTGKPWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.948 176.300 -0.586 0.000 1.140 1 M CA 0.000 54.996 55.300 -0.506 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.259 0.000 1.302 2 F N 1.160 121.106 119.950 -0.007 0.000 2.458 2 F HA 0.671 5.198 4.527 0.000 0.000 0.336 2 F C -0.054 175.802 175.800 0.094 0.000 1.114 2 F CA -0.579 57.456 58.000 0.058 0.000 0.987 2 F CB 1.532 40.600 39.000 0.113 0.000 1.130 2 F HN 0.320 nan 8.300 nan 0.000 0.458 3 R N 2.146 122.780 120.500 0.223 0.000 2.265 3 R HA 0.626 4.966 4.340 0.001 0.000 0.314 3 R C -1.015 175.332 176.300 0.078 0.000 1.053 3 R CA -0.590 55.574 56.100 0.106 0.000 0.931 3 R CB 1.306 31.626 30.300 0.033 0.000 1.024 3 R HN 0.415 nan 8.270 nan 0.000 0.457 4 V N 1.392 121.321 119.914 0.025 0.000 2.667 4 V HA 0.638 4.758 4.120 0.001 0.000 0.308 4 V C 0.494 176.466 176.094 -0.203 0.000 1.048 4 V CA -0.881 61.389 62.300 -0.049 0.000 0.928 4 V CB 2.109 33.914 31.823 -0.029 0.000 1.004 4 V HN 0.939 nan 8.190 nan 0.000 0.444 5 G N 2.583 111.223 108.800 -0.267 0.000 2.530 5 G HA2 0.704 4.664 3.960 0.001 0.000 0.316 5 G HA3 0.704 4.664 3.960 0.001 0.000 0.316 5 G C -1.444 173.379 174.900 -0.128 0.000 1.298 5 G CA -0.440 44.285 45.100 -0.625 0.000 0.948 5 G HN 0.451 nan 8.290 nan 0.000 0.486 6 I N 2.108 122.691 120.570 0.021 0.000 2.355 6 I HA 0.327 4.497 4.170 0.001 0.000 0.288 6 I C -0.520 175.871 176.117 0.458 0.000 0.999 6 I CA -0.798 60.670 61.300 0.280 0.000 1.163 6 I CB 1.757 39.939 38.000 0.304 0.000 1.316 6 I HN 0.282 nan 8.210 nan 0.000 0.454 7 L N 6.823 128.265 121.223 0.366 0.000 2.294 7 L HA 0.577 4.917 4.340 0.001 0.000 0.283 7 L C -0.167 176.743 176.870 0.067 0.000 1.015 7 L CA 0.211 55.140 54.840 0.148 0.000 0.831 7 L CB 1.128 43.179 42.059 -0.014 0.000 1.217 7 L HN 0.554 nan 8.230 nan 0.000 0.420 8 T N 4.609 119.180 114.554 0.029 0.000 2.780 8 T HA 0.478 4.828 4.350 0.001 0.000 0.294 8 T C -0.306 174.393 174.700 -0.001 0.000 0.949 8 T CA -0.243 61.900 62.100 0.072 0.000 1.074 8 T CB 0.958 69.931 68.868 0.175 0.000 0.910 8 T HN 0.335 nan 8.240 nan 0.000 0.501 9 V N 3.626 123.541 119.914 0.001 0.000 2.334 9 V HA 0.711 4.831 4.120 0.001 0.000 0.281 9 V C 0.015 176.109 176.094 -0.000 0.000 1.016 9 V CA -0.489 61.790 62.300 -0.035 0.000 0.832 9 V CB 1.250 33.041 31.823 -0.053 0.000 0.999 9 V HN 0.913 nan 8.190 nan 0.000 0.439 10 S N 2.692 118.399 115.700 0.012 0.000 2.584 10 S HA 0.320 4.791 4.470 0.001 0.000 0.280 10 S C 0.091 174.736 174.600 0.076 0.000 1.162 10 S CA -0.591 57.636 58.200 0.046 0.000 0.951 10 S CB 1.855 65.099 63.200 0.073 0.000 1.108 10 S HN 0.693 nan 8.310 nan 0.000 0.464 11 D N 3.217 123.653 120.400 0.060 0.000 2.091 11 D HA -0.005 4.636 4.640 0.001 0.000 0.199 11 D C 1.603 177.978 176.300 0.124 0.000 0.980 11 D CA 1.271 55.327 54.000 0.092 0.000 0.831 11 D CB 0.133 40.965 40.800 0.053 0.000 0.987 11 D HN 0.616 nan 8.370 nan 0.000 0.460 12 K N 0.260 120.709 120.400 0.082 0.000 2.032 12 K HA -0.096 4.224 4.320 0.001 0.000 0.209 12 K C 2.161 178.808 176.600 0.079 0.000 1.048 12 K CA 1.324 57.652 56.287 0.068 0.000 0.927 12 K CB -0.348 32.181 32.500 0.049 0.000 0.712 12 K HN 0.098 nan 8.250 nan 0.000 0.441 13 G N 0.807 109.667 108.800 0.100 0.000 2.402 13 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 13 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 13 G C 1.344 176.319 174.900 0.126 0.000 1.162 13 G CA 0.365 45.530 45.100 0.108 0.000 0.777 13 G HN 0.224 nan 8.290 nan 0.000 0.539 14 F N 2.695 122.650 119.950 0.008 0.000 2.134 14 F HA -0.050 4.478 4.527 0.001 0.000 0.299 14 F C 2.703 178.503 175.800 -0.001 0.000 1.097 14 F CA 1.644 59.641 58.000 -0.004 0.000 1.264 14 F CB 0.007 38.995 39.000 -0.020 0.000 1.001 14 F HN 0.201 nan 8.300 nan 0.000 0.479 15 R N -0.023 120.470 120.500 -0.012 0.000 2.319 15 R HA 0.263 4.604 4.340 0.001 0.000 0.204 15 R C 1.333 177.578 176.300 -0.092 0.000 0.954 15 R CA 0.743 56.782 56.100 -0.103 0.000 1.066 15 R CB -0.811 29.499 30.300 0.016 0.000 0.991 15 R HN 0.347 nan 8.270 nan 0.000 0.486 16 G N 1.577 110.334 108.800 -0.072 0.000 2.143 16 G HA2 -0.366 3.595 3.960 0.001 0.000 0.248 16 G HA3 -0.366 3.595 3.960 0.001 0.000 0.248 16 G C 0.540 175.433 174.900 -0.011 0.000 0.991 16 G CA 0.577 45.651 45.100 -0.043 0.000 0.689 16 G HN 0.576 nan 8.290 nan 0.000 0.522 17 E N 0.027 120.230 120.200 0.005 0.000 2.208 17 E HA -0.011 4.339 4.350 0.001 0.000 0.193 17 E C 1.416 178.027 176.600 0.019 0.000 0.988 17 E CA 1.063 57.470 56.400 0.012 0.000 0.828 17 E CB 0.066 29.778 29.700 0.019 0.000 0.763 17 E HN 0.819 nan 8.360 nan 0.000 0.478 18 R N -0.502 120.015 120.500 0.029 0.000 2.710 18 R HA 0.321 4.662 4.340 0.001 0.000 0.270 18 R C -1.190 175.139 176.300 0.049 0.000 1.021 18 R CA -0.909 55.212 56.100 0.035 0.000 0.889 18 R CB 0.838 31.159 30.300 0.036 0.000 1.243 18 R HN -0.153 nan 8.270 nan 0.000 0.464 19 Q N 0.799 120.629 119.800 0.051 0.000 2.259 19 Q HA 0.141 4.481 4.340 0.001 0.000 0.246 19 Q C -1.014 175.042 176.000 0.093 0.000 0.920 19 Q CA -0.667 55.178 55.803 0.070 0.000 0.895 19 Q CB 1.355 30.127 28.738 0.056 0.000 1.220 19 Q HN 0.468 nan 8.270 nan 0.000 0.439 20 D N 1.040 121.527 120.400 0.145 0.000 2.365 20 D HA 0.048 4.688 4.640 0.001 0.000 0.237 20 D C 0.377 176.784 176.300 0.179 0.000 1.190 20 D CA -0.163 53.955 54.000 0.198 0.000 0.867 20 D CB 0.844 41.831 40.800 0.313 0.000 1.050 20 D HN 0.617 nan 8.370 nan 0.000 0.491 21 T N -0.659 113.935 114.554 0.068 0.000 3.044 21 T HA 0.038 4.388 4.350 0.001 0.000 0.260 21 T C 1.498 176.142 174.700 -0.094 0.000 1.019 21 T CA -0.004 62.065 62.100 -0.052 0.000 0.921 21 T CB 0.042 68.888 68.868 -0.038 0.000 1.053 21 T HN 0.215 nan 8.240 nan 0.000 0.533 22 T N 2.305 116.865 114.554 0.009 0.000 2.821 22 T HA -0.094 4.256 4.350 0.001 0.000 0.267 22 T C 1.663 176.368 174.700 0.008 0.000 1.046 22 T CA 1.927 64.038 62.100 0.018 0.000 1.139 22 T CB -0.491 68.420 68.868 0.073 0.000 0.871 22 T HN 0.933 nan 8.240 nan 0.000 0.454 23 H N 1.087 120.176 119.070 0.033 0.000 2.456 23 H HA 0.105 4.661 4.556 0.001 0.000 0.296 23 H C 1.961 177.256 175.328 -0.055 0.000 1.079 23 H CA 1.031 57.081 56.048 0.004 0.000 1.322 23 H CB -0.829 28.903 29.762 -0.050 0.000 1.388 23 H HN 0.275 nan 8.280 nan 0.000 0.538 24 L N 0.146 120.910 121.223 -0.765 0.000 2.093 24 L HA -0.062 4.278 4.340 0.001 0.000 0.208 24 L C 2.920 179.661 176.870 -0.216 0.000 1.085 24 L CA 0.922 55.446 54.840 -0.526 0.000 0.755 24 L CB -0.608 41.170 42.059 -0.468 0.000 0.904 24 L HN 0.571 nan 8.230 nan 0.000 0.435 25 A N 0.267 122.996 122.820 -0.153 0.000 1.898 25 A HA -0.122 4.199 4.320 0.001 0.000 0.216 25 A C 2.199 179.750 177.584 -0.055 0.000 1.181 25 A CA 1.228 53.218 52.037 -0.079 0.000 0.620 25 A CB -0.548 18.420 19.000 -0.054 0.000 0.819 25 A HN 0.331 nan 8.150 nan 0.000 0.442 26 I N -0.813 119.731 120.570 -0.043 0.000 2.226 26 I HA -0.263 3.907 4.170 0.001 0.000 0.245 26 I C 2.744 178.842 176.117 -0.031 0.000 1.100 26 I CA 1.262 62.546 61.300 -0.027 0.000 1.374 26 I CB -0.324 37.683 38.000 0.011 0.000 1.057 26 I HN 0.276 nan 8.210 nan 0.000 0.413 27 R N 0.523 121.008 120.500 -0.026 0.000 2.081 27 R HA -0.228 4.112 4.340 0.001 0.000 0.235 27 R C 2.266 178.561 176.300 -0.009 0.000 1.131 27 R CA 1.779 57.873 56.100 -0.011 0.000 0.960 27 R CB -0.390 29.904 30.300 -0.011 0.000 0.856 27 R HN 0.429 nan 8.270 nan 0.000 0.436 28 E N 0.652 120.838 120.200 -0.024 0.000 2.058 28 E HA -0.180 4.170 4.350 0.001 0.000 0.194 28 E C 1.868 178.472 176.600 0.006 0.000 0.997 28 E CA 1.464 57.858 56.400 -0.010 0.000 0.801 28 E CB 0.106 29.793 29.700 -0.022 0.000 0.746 28 E HN 0.101 nan 8.360 nan 0.000 0.450 29 V N 1.327 121.236 119.914 -0.008 0.000 2.392 29 V HA -0.266 3.855 4.120 0.001 0.000 0.249 29 V C 2.384 178.491 176.094 0.021 0.000 1.059 29 V CA 1.559 63.858 62.300 -0.003 0.000 1.051 29 V CB -0.407 31.396 31.823 -0.033 0.000 0.658 29 V HN 0.366 nan 8.190 nan 0.000 0.455 30 L N -0.147 121.080 121.223 0.007 0.000 2.313 30 L HA 0.182 4.522 4.340 0.001 0.000 0.214 30 L C 1.500 178.490 176.870 0.200 0.000 1.119 30 L CA 0.300 55.188 54.840 0.079 0.000 0.809 30 L CB -0.484 41.557 42.059 -0.029 0.000 0.933 30 L HN 0.301 nan 8.230 nan 0.000 0.449 31 A N 0.229 123.115 122.820 0.110 0.000 2.520 31 A HA 0.377 4.697 4.320 0.001 0.000 0.245 31 A C 1.369 179.017 177.584 0.106 0.000 1.072 31 A CA 0.740 52.835 52.037 0.098 0.000 0.761 31 A CB -0.160 18.873 19.000 0.055 0.000 1.004 31 A HN 0.558 nan 8.150 nan 0.000 0.499 32 G N 1.367 110.226 108.800 0.099 0.000 2.217 32 G HA2 0.015 3.975 3.960 0.001 0.000 0.246 32 G HA3 0.015 3.975 3.960 0.001 0.000 0.246 32 G C 0.833 175.794 174.900 0.101 0.000 0.990 32 G CA 0.431 45.582 45.100 0.087 0.000 0.627 32 G HN 1.945 nan 8.290 nan 0.000 0.522 33 G N -0.073 108.815 108.800 0.146 0.000 2.521 33 G HA2 0.704 4.665 3.960 0.001 0.000 0.323 33 G HA3 0.704 4.665 3.960 0.001 0.000 0.323 33 G C -1.742 173.063 174.900 -0.159 0.000 1.211 33 G CA -0.625 44.516 45.100 0.068 0.000 0.979 33 G HN 0.150 nan 8.290 nan 0.000 0.490 34 P HA 0.178 nan 4.420 nan 0.000 0.238 34 P C -1.191 175.718 177.300 -0.653 0.000 1.714 34 P CA 0.194 63.014 63.100 -0.466 0.000 0.908 34 P CB -0.605 30.920 31.700 -0.292 0.000 1.893 35 F N 0.403 120.408 119.950 0.092 0.000 2.588 35 F HA 0.530 5.057 4.527 0.001 0.000 0.314 35 F C 0.443 176.269 175.800 0.042 0.000 1.069 35 F CA -1.213 56.838 58.000 0.085 0.000 0.931 35 F CB 2.076 41.113 39.000 0.062 0.000 1.260 35 F HN -0.078 nan 8.300 nan 0.000 0.465 36 E N 0.187 120.525 120.200 0.231 0.000 2.287 36 E HA 0.557 4.907 4.350 0.001 0.000 0.274 36 E C -2.060 174.583 176.600 0.072 0.000 0.896 36 E CA -0.889 55.579 56.400 0.113 0.000 0.788 36 E CB 1.876 31.611 29.700 0.059 0.000 1.244 36 E HN 0.365 nan 8.360 nan 0.000 0.408 37 V N 3.673 123.611 119.914 0.040 0.000 2.421 37 V HA 0.218 4.338 4.120 0.001 0.000 0.271 37 V C 1.048 177.114 176.094 -0.047 0.000 1.031 37 V CA 0.826 63.120 62.300 -0.011 0.000 1.032 37 V CB 0.368 32.193 31.823 0.003 0.000 1.009 37 V HN 0.929 nan 8.190 nan 0.000 0.477 38 A N 4.235 126.987 122.820 -0.114 0.000 2.147 38 A HA 0.736 5.057 4.320 0.001 0.000 0.211 38 A C 0.986 178.445 177.584 -0.209 0.000 1.160 38 A CA 0.816 52.768 52.037 -0.141 0.000 0.781 38 A CB 0.224 19.130 19.000 -0.157 0.000 0.842 38 A HN 1.192 nan 8.150 nan 0.000 0.475 39 A N -1.667 120.962 122.820 -0.319 0.000 2.605 39 A HA 0.587 4.908 4.320 0.001 0.000 0.294 39 A C -1.633 175.843 177.584 -0.180 0.000 1.062 39 A CA -0.366 51.476 52.037 -0.325 0.000 0.682 39 A CB 0.661 19.234 19.000 -0.713 0.000 1.278 39 A HN 0.958 nan 8.150 nan 0.000 0.410 40 Y N 0.442 120.742 120.300 0.001 0.000 2.470 40 Y HA 0.719 5.269 4.550 0.001 0.000 0.341 40 Y C -0.764 175.300 175.900 0.274 0.000 1.021 40 Y CA -0.524 57.655 58.100 0.132 0.000 1.025 40 Y CB 1.967 40.416 38.460 -0.019 0.000 1.266 40 Y HN 0.983 nan 8.280 nan 0.000 0.448 41 E N 4.214 124.076 120.200 -0.563 0.000 2.390 41 E HA 0.603 4.953 4.350 0.001 0.000 0.277 41 E C -2.584 173.627 176.600 -0.649 0.000 0.939 41 E CA -0.758 55.336 56.400 -0.510 0.000 0.769 41 E CB 1.990 31.582 29.700 -0.180 0.000 1.251 41 E HN 0.670 nan 8.360 nan 0.000 0.450 42 L N 4.734 125.736 121.223 -0.369 0.000 2.376 42 L HA 0.764 5.104 4.340 0.001 0.000 0.275 42 L C -1.470 175.405 176.870 0.008 0.000 0.987 42 L CA -0.724 54.035 54.840 -0.135 0.000 0.828 42 L CB 1.490 43.555 42.059 0.010 0.000 1.249 42 L HN 0.502 nan 8.230 nan 0.000 0.409 43 V N 3.243 123.090 119.914 -0.111 0.000 3.102 43 V HA 0.849 4.970 4.120 0.001 0.000 0.312 43 V C -2.732 173.126 176.094 -0.393 0.000 1.135 43 V CA -1.797 60.270 62.300 -0.388 0.000 1.022 43 V CB 1.720 33.312 31.823 -0.385 0.000 1.056 43 V HN 0.697 nan 8.190 nan 0.000 0.436 44 P HA 0.271 nan 4.420 nan 0.000 0.282 44 P C -0.720 176.446 177.300 -0.222 0.000 1.287 44 P CA -0.249 62.649 63.100 -0.337 0.000 0.792 44 P CB 0.713 32.172 31.700 -0.402 0.000 1.163 45 D N 1.047 121.378 120.400 -0.116 0.000 2.767 45 D HA 0.085 4.725 4.640 0.001 0.000 0.231 45 D C -0.128 176.111 176.300 -0.103 0.000 1.105 45 D CA 0.775 54.720 54.000 -0.091 0.000 1.024 45 D CB -0.062 40.710 40.800 -0.047 0.000 1.123 45 D HN 0.187 nan 8.370 nan 0.000 0.470 46 E N 0.521 120.633 120.200 -0.146 0.000 2.255 46 E HA 0.186 4.536 4.350 0.001 0.000 0.256 46 E C -1.807 174.713 176.600 -0.133 0.000 0.887 46 E CA -1.993 54.327 56.400 -0.134 0.000 0.782 46 E CB 2.277 31.880 29.700 -0.162 0.000 1.214 46 E HN -0.054 nan 8.360 nan 0.000 0.417 47 P HA -0.167 nan 4.420 nan 0.000 0.217 47 P C -1.478 175.758 177.300 -0.106 0.000 1.158 47 P CA 1.482 64.525 63.100 -0.095 0.000 0.887 47 P CB -0.471 31.186 31.700 -0.071 0.000 0.792 48 P HA -0.146 nan 4.420 nan 0.000 0.216 48 P C 1.564 178.786 177.300 -0.130 0.000 1.153 48 P CA 1.820 64.859 63.100 -0.101 0.000 0.858 48 P CB -0.531 31.117 31.700 -0.087 0.000 0.789 49 M N -2.328 117.173 119.600 -0.165 0.000 2.288 49 M HA -0.076 4.404 4.480 0.001 0.000 0.266 49 M C 1.569 177.730 176.300 -0.231 0.000 1.072 49 M CA 1.250 56.425 55.300 -0.209 0.000 1.132 49 M CB -0.599 31.832 32.600 -0.281 0.000 1.386 49 M HN -0.121 nan 8.290 nan 0.000 0.432 50 I N 0.956 121.400 120.570 -0.210 0.000 2.179 50 I HA -0.236 3.935 4.170 0.001 0.000 0.242 50 I C 2.176 178.169 176.117 -0.206 0.000 1.088 50 I CA 1.663 62.837 61.300 -0.209 0.000 1.357 50 I CB -1.036 36.870 38.000 -0.157 0.000 1.051 50 I HN 0.202 nan 8.210 nan 0.000 0.409 51 K N 0.412 120.715 120.400 -0.161 0.000 2.097 51 K HA -0.211 4.109 4.320 0.001 0.000 0.205 51 K C 2.130 178.634 176.600 -0.160 0.000 1.050 51 K CA 1.270 57.474 56.287 -0.139 0.000 0.938 51 K CB -0.187 32.252 32.500 -0.101 0.000 0.718 51 K HN 0.222 nan 8.250 nan 0.000 0.442 52 K N 1.135 121.433 120.400 -0.170 0.000 2.044 52 K HA -0.174 4.146 4.320 0.001 0.000 0.210 52 K C 1.867 178.319 176.600 -0.246 0.000 1.049 52 K CA 1.491 57.676 56.287 -0.170 0.000 0.927 52 K CB -0.006 32.401 32.500 -0.156 0.000 0.713 52 K HN -0.074 nan 8.250 nan 0.000 0.443 53 V N 1.492 121.186 119.914 -0.367 0.000 2.358 53 V HA -0.216 3.904 4.120 0.001 0.000 0.246 53 V C 2.310 178.013 176.094 -0.652 0.000 1.047 53 V CA 1.500 63.405 62.300 -0.658 0.000 1.035 53 V CB -0.375 30.932 31.823 -0.860 0.000 0.658 53 V HN 0.318 nan 8.190 nan 0.000 0.452 54 L N -0.466 120.527 121.223 -0.383 0.000 2.017 54 L HA -0.171 4.169 4.340 0.001 0.000 0.208 54 L C 2.850 179.672 176.870 -0.080 0.000 1.073 54 L CA 1.716 56.445 54.840 -0.184 0.000 0.745 54 L CB -0.614 41.375 42.059 -0.116 0.000 0.894 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 R N -0.360 120.083 120.500 -0.096 0.000 2.081 55 R HA -0.176 4.165 4.340 0.001 0.000 0.235 55 R C 2.221 178.517 176.300 -0.007 0.000 1.131 55 R CA 1.199 57.276 56.100 -0.040 0.000 0.960 55 R CB -0.609 29.661 30.300 -0.050 0.000 0.856 55 R HN 0.185 nan 8.270 nan 0.000 0.436 56 L N 0.301 121.493 121.223 -0.051 0.000 1.989 56 L HA -0.169 4.172 4.340 0.001 0.000 0.211 56 L C 1.828 178.815 176.870 0.196 0.000 1.071 56 L CA 1.752 56.605 54.840 0.021 0.000 0.749 56 L CB -0.547 41.476 42.059 -0.060 0.000 0.890 56 L HN 0.199 nan 8.230 nan 0.000 0.431 57 W N -0.452 120.842 121.300 -0.010 0.000 2.402 57 W HA 0.026 4.686 4.660 0.001 0.000 0.286 57 W C 2.550 179.070 176.519 0.003 0.000 1.221 57 W CA 1.236 58.580 57.345 -0.002 0.000 1.257 57 W CB -1.349 28.108 29.460 -0.006 0.000 1.120 57 W HN 0.375 nan 8.180 nan 0.000 0.551 58 A N -0.026 122.926 122.820 0.220 0.000 1.887 58 A HA -0.082 4.238 4.320 0.001 0.000 0.212 58 A C 1.781 179.418 177.584 0.088 0.000 1.198 58 A CA 1.583 53.696 52.037 0.127 0.000 0.628 58 A CB -0.560 18.492 19.000 0.087 0.000 0.847 58 A HN 0.056 nan 8.150 nan 0.000 0.449 59 D N -0.775 119.668 120.400 0.073 0.000 2.149 59 D HA -0.057 4.583 4.640 0.001 0.000 0.206 59 D C 2.116 178.449 176.300 0.056 0.000 0.967 59 D CA 1.088 55.118 54.000 0.051 0.000 0.848 59 D CB -0.244 40.575 40.800 0.032 0.000 0.998 59 D HN 0.433 nan 8.370 nan 0.000 0.474 60 R N 0.652 121.195 120.500 0.072 0.000 2.048 60 R HA -0.048 4.293 4.340 0.001 0.000 0.221 60 R C 1.768 178.115 176.300 0.077 0.000 1.174 60 R CA 0.751 56.893 56.100 0.069 0.000 0.971 60 R CB 0.220 30.565 30.300 0.074 0.000 0.863 60 R HN -0.106 nan 8.270 nan 0.000 0.439 61 E N -0.109 120.158 120.200 0.111 0.000 2.208 61 E HA -0.016 4.334 4.350 0.001 0.000 0.193 61 E C 0.946 177.582 176.600 0.060 0.000 0.988 61 E CA 0.992 57.442 56.400 0.084 0.000 0.828 61 E CB -0.207 29.549 29.700 0.094 0.000 0.763 61 E HN 0.677 nan 8.360 nan 0.000 0.478 62 G N 1.855 110.701 108.800 0.077 0.000 2.273 62 G HA2 -0.295 3.665 3.960 0.001 0.000 0.280 62 G HA3 -0.295 3.665 3.960 0.001 0.000 0.280 62 G C 0.203 175.136 174.900 0.056 0.000 1.047 62 G CA 0.309 45.446 45.100 0.063 0.000 0.869 62 G HN 0.178 nan 8.290 nan 0.000 0.502 63 L N -0.363 120.894 121.223 0.055 0.000 2.483 63 L HA 0.159 4.499 4.340 0.001 0.000 0.276 63 L C 1.395 178.300 176.870 0.058 0.000 1.213 63 L CA -0.200 54.656 54.840 0.026 0.000 0.843 63 L CB 0.320 42.359 42.059 -0.033 0.000 1.107 63 L HN 0.123 nan 8.230 nan 0.000 0.487 64 D N 1.192 121.639 120.400 0.077 0.000 2.183 64 D HA 0.049 4.690 4.640 0.001 0.000 0.205 64 D C 0.165 176.482 176.300 0.029 0.000 0.962 64 D CA 1.178 55.233 54.000 0.092 0.000 0.849 64 D CB 0.404 41.337 40.800 0.221 0.000 0.978 64 D HN 0.155 nan 8.370 nan 0.000 0.488 65 L N 0.668 121.907 121.223 0.028 0.000 2.408 65 L HA 0.383 4.723 4.340 0.001 0.000 0.268 65 L C -1.788 175.087 176.870 0.008 0.000 0.986 65 L CA -0.600 54.233 54.840 -0.012 0.000 0.820 65 L CB 2.429 44.457 42.059 -0.052 0.000 1.303 65 L HN -0.281 nan 8.230 nan 0.000 0.411 66 I N 6.132 126.724 120.570 0.037 0.000 2.418 66 I HA 0.388 4.558 4.170 0.001 0.000 0.287 66 I C -0.862 175.298 176.117 0.073 0.000 1.008 66 I CA -0.449 60.922 61.300 0.117 0.000 1.104 66 I CB 1.690 39.819 38.000 0.214 0.000 1.264 66 I HN 0.544 nan 8.210 nan 0.000 0.438 67 L N 6.309 127.580 121.223 0.080 0.000 2.295 67 L HA 0.380 4.721 4.340 0.001 0.000 0.281 67 L C 0.585 177.513 176.870 0.097 0.000 1.018 67 L CA -0.445 54.422 54.840 0.045 0.000 0.841 67 L CB 1.598 43.653 42.059 -0.006 0.000 1.218 67 L HN 0.644 nan 8.230 nan 0.000 0.424 68 T N 0.263 114.858 114.554 0.068 0.000 2.918 68 T HA 0.572 4.923 4.350 0.001 0.000 0.283 68 T C -0.310 174.418 174.700 0.047 0.000 1.001 68 T CA -0.789 61.348 62.100 0.063 0.000 1.041 68 T CB 1.734 70.614 68.868 0.019 0.000 1.028 68 T HN 0.652 nan 8.240 nan 0.000 0.511 69 N N -0.773 117.959 118.700 0.053 0.000 2.336 69 N HA 0.628 5.368 4.740 0.001 0.000 0.290 69 N C -0.241 175.291 175.510 0.038 0.000 1.058 69 N CA -0.277 52.801 53.050 0.047 0.000 0.865 69 N CB 1.761 40.290 38.487 0.071 0.000 1.581 69 N HN 1.317 nan 8.380 nan 0.000 0.480 70 G N -0.183 108.631 108.800 0.023 0.000 2.663 70 G HA2 0.413 4.373 3.960 0.001 0.000 0.686 70 G HA3 0.413 4.373 3.960 0.001 0.000 0.686 70 G C 0.442 175.342 174.900 -0.000 0.000 1.246 70 G CA -0.022 45.088 45.100 0.017 0.000 0.795 70 G HN 2.016 nan 8.290 nan 0.000 0.627 71 G N -1.259 107.538 108.800 -0.004 0.000 2.160 71 G HA2 0.101 4.062 3.960 0.001 0.000 0.251 71 G HA3 0.101 4.062 3.960 0.001 0.000 0.251 71 G C 1.130 176.021 174.900 -0.015 0.000 1.008 71 G CA 1.772 46.863 45.100 -0.015 0.000 0.724 71 G HN 2.641 nan 8.290 nan 0.000 0.514 72 T N -2.612 111.937 114.554 -0.009 0.000 3.084 72 T HA 0.574 4.925 4.350 0.001 0.000 0.270 72 T C 1.403 176.098 174.700 -0.007 0.000 1.008 72 T CA 0.997 63.092 62.100 -0.010 0.000 0.900 72 T CB 0.991 69.854 68.868 -0.008 0.000 1.084 72 T HN 1.251 nan 8.240 nan 0.000 0.538 73 G N 1.305 110.102 108.800 -0.005 0.000 2.553 73 G HA2 0.491 4.452 3.960 0.001 0.000 0.278 73 G HA3 0.491 4.452 3.960 0.001 0.000 0.278 73 G C 0.235 175.132 174.900 -0.006 0.000 1.349 73 G CA -0.725 44.373 45.100 -0.004 0.000 1.037 73 G HN 0.232 nan 8.290 nan 0.000 0.508 74 L N 0.666 121.886 121.223 -0.004 0.000 2.611 74 L HA 0.333 4.673 4.340 0.001 0.000 0.229 74 L C 1.912 178.779 176.870 -0.005 0.000 1.137 74 L CA -0.180 54.657 54.840 -0.005 0.000 0.901 74 L CB -0.769 41.288 42.059 -0.004 0.000 1.098 74 L HN 0.512 nan 8.230 nan 0.000 0.456 75 A N -0.098 122.719 122.820 -0.004 0.000 2.477 75 A HA 0.353 4.674 4.320 0.001 0.000 0.246 75 A C -1.127 176.453 177.584 -0.007 0.000 1.078 75 A CA -0.789 51.246 52.037 -0.004 0.000 0.770 75 A CB -0.063 18.936 19.000 -0.002 0.000 1.011 75 A HN 0.125 nan 8.150 nan 0.000 0.494 76 P HA -0.194 nan 4.420 nan 0.000 0.218 76 P C 1.285 178.578 177.300 -0.012 0.000 1.154 76 P CA 1.552 64.647 63.100 -0.009 0.000 0.872 76 P CB 0.105 31.801 31.700 -0.007 0.000 0.790 77 R N -1.315 119.178 120.500 -0.012 0.000 2.240 77 R HA 0.017 4.357 4.340 0.001 0.000 0.203 77 R C -0.001 176.287 176.300 -0.021 0.000 1.011 77 R CA 0.242 56.332 56.100 -0.017 0.000 1.007 77 R CB -0.462 29.829 30.300 -0.013 0.000 0.911 77 R HN 0.208 nan 8.270 nan 0.000 0.468 78 D N 1.320 121.710 120.400 -0.017 0.000 2.356 78 D HA 0.004 4.644 4.640 0.001 0.000 0.272 78 D C 0.306 176.591 176.300 -0.024 0.000 1.337 78 D CA 0.668 54.657 54.000 -0.019 0.000 0.970 78 D CB 0.504 41.297 40.800 -0.012 0.000 1.092 78 D HN 0.018 nan 8.370 nan 0.000 0.516 79 R N 1.288 121.768 120.500 -0.033 0.000 2.616 79 R HA 0.101 4.442 4.340 0.001 0.000 0.427 79 R C 1.104 177.379 176.300 -0.042 0.000 1.030 79 R CA -0.126 55.953 56.100 -0.036 0.000 1.133 79 R CB 0.550 30.826 30.300 -0.039 0.000 1.444 79 R HN 0.184 nan 8.270 nan 0.000 0.578 80 T N 1.468 115.998 114.554 -0.040 0.000 2.746 80 T HA -0.069 4.282 4.350 0.001 0.000 0.267 80 T C -1.087 173.590 174.700 -0.037 0.000 1.039 80 T CA 1.196 63.269 62.100 -0.044 0.000 1.142 80 T CB -0.501 68.344 68.868 -0.037 0.000 0.866 80 T HN 0.146 nan 8.240 nan 0.000 0.444 81 P HA -0.028 nan 4.420 nan 0.000 0.215 81 P C 1.327 178.610 177.300 -0.027 0.000 1.157 81 P CA 1.089 64.174 63.100 -0.025 0.000 0.863 81 P CB -0.007 31.681 31.700 -0.020 0.000 0.787 82 E N -0.241 119.941 120.200 -0.029 0.000 2.077 82 E HA -0.152 4.199 4.350 0.001 0.000 0.193 82 E C 2.132 178.711 176.600 -0.035 0.000 0.989 82 E CA 1.572 57.954 56.400 -0.029 0.000 0.800 82 E CB -1.102 28.581 29.700 -0.029 0.000 0.746 82 E HN 0.125 nan 8.360 nan 0.000 0.452 83 A N 0.422 123.217 122.820 -0.043 0.000 1.877 83 A HA -0.212 4.109 4.320 0.001 0.000 0.216 83 A C 2.381 179.935 177.584 -0.049 0.000 1.186 83 A CA 2.124 54.130 52.037 -0.052 0.000 0.620 83 A CB -1.072 17.887 19.000 -0.068 0.000 0.822 83 A HN 0.268 nan 8.150 nan 0.000 0.443 84 T N -0.771 113.756 114.554 -0.044 0.000 2.674 84 T HA -0.151 4.199 4.350 0.001 0.000 0.265 84 T C 2.062 176.745 174.700 -0.029 0.000 1.039 84 T CA 1.470 63.548 62.100 -0.037 0.000 1.150 84 T CB -0.265 68.584 68.868 -0.031 0.000 0.864 84 T HN 0.546 nan 8.240 nan 0.000 0.427 85 R N 1.115 121.599 120.500 -0.026 0.000 2.117 85 R HA -0.140 4.200 4.340 0.001 0.000 0.243 85 R C 2.174 178.461 176.300 -0.022 0.000 1.143 85 R CA 1.600 57.687 56.100 -0.021 0.000 0.968 85 R CB -0.163 30.125 30.300 -0.020 0.000 0.863 85 R HN 0.518 nan 8.270 nan 0.000 0.444 86 E N -0.065 120.119 120.200 -0.026 0.000 2.265 86 E HA -0.168 4.182 4.350 0.001 0.000 0.196 86 E C 1.428 178.013 176.600 -0.024 0.000 0.996 86 E CA 0.963 57.348 56.400 -0.025 0.000 0.832 86 E CB 0.082 29.764 29.700 -0.030 0.000 0.756 86 E HN 0.430 nan 8.360 nan 0.000 0.491 87 L N 0.460 121.668 121.223 -0.025 0.000 2.693 87 L HA 0.204 4.544 4.340 0.001 0.000 0.235 87 L C 0.360 177.221 176.870 -0.015 0.000 1.127 87 L CA -0.264 54.563 54.840 -0.022 0.000 0.914 87 L CB 0.279 42.321 42.059 -0.028 0.000 1.193 87 L HN -0.004 nan 8.230 nan 0.000 0.502 88 L N 0.340 121.555 121.223 -0.014 0.000 2.350 88 L HA 0.168 4.508 4.340 0.001 0.000 0.275 88 L C 0.823 177.687 176.870 -0.009 0.000 1.099 88 L CA -0.391 54.442 54.840 -0.011 0.000 0.808 88 L CB 1.055 43.107 42.059 -0.012 0.000 1.149 88 L HN 0.028 nan 8.230 nan 0.000 0.442 89 D N 1.639 122.035 120.400 -0.007 0.000 2.162 89 D HA -0.004 4.637 4.640 0.001 0.000 0.203 89 D C 0.544 176.840 176.300 -0.007 0.000 0.967 89 D CA 1.008 55.005 54.000 -0.006 0.000 0.840 89 D CB 0.397 41.195 40.800 -0.004 0.000 0.972 89 D HN 0.548 nan 8.370 nan 0.000 0.482 90 R N -0.301 120.194 120.500 -0.008 0.000 2.692 90 R HA 0.525 4.866 4.340 0.001 0.000 0.269 90 R C -1.106 175.187 176.300 -0.011 0.000 1.030 90 R CA -0.774 55.320 56.100 -0.009 0.000 0.882 90 R CB 1.692 31.987 30.300 -0.008 0.000 1.250 90 R HN -0.257 nan 8.270 nan 0.000 0.465 91 E N 0.733 120.926 120.200 -0.011 0.000 2.232 91 E HA 0.441 4.791 4.350 0.001 0.000 0.265 91 E C -0.880 175.712 176.600 -0.013 0.000 1.001 91 E CA -1.271 55.121 56.400 -0.013 0.000 0.870 91 E CB 2.552 32.245 29.700 -0.012 0.000 1.175 91 E HN 0.291 nan 8.360 nan 0.000 0.407 92 V N 3.468 123.373 119.914 -0.016 0.000 2.313 92 V HA 0.118 4.238 4.120 0.001 0.000 0.262 92 V C -1.640 174.446 176.094 -0.013 0.000 1.011 92 V CA -1.074 61.217 62.300 -0.015 0.000 0.858 92 V CB 0.758 32.567 31.823 -0.022 0.000 1.104 92 V HN 0.621 nan 8.190 nan 0.000 0.456 93 P HA -0.176 nan 4.420 nan 0.000 0.217 93 P C 1.725 179.021 177.300 -0.007 0.000 1.148 93 P CA 1.789 64.884 63.100 -0.008 0.000 0.828 93 P CB 0.343 32.039 31.700 -0.006 0.000 0.783 94 G N 0.450 109.247 108.800 -0.006 0.000 2.442 94 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 94 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 94 G C 1.700 176.596 174.900 -0.007 0.000 1.141 94 G CA 0.558 45.657 45.100 -0.003 0.000 0.763 94 G HN 0.266 nan 8.290 nan 0.000 0.554 95 L N 0.312 121.528 121.223 -0.012 0.000 2.179 95 L HA 0.080 4.421 4.340 0.001 0.000 0.208 95 L C 3.345 180.204 176.870 -0.017 0.000 1.096 95 L CA 0.746 55.576 54.840 -0.018 0.000 0.779 95 L CB -0.324 41.719 42.059 -0.027 0.000 0.922 95 L HN 0.293 nan 8.230 nan 0.000 0.443 96 A N 0.222 123.033 122.820 -0.015 0.000 1.930 96 A HA -0.197 4.124 4.320 0.001 0.000 0.217 96 A C 2.139 179.717 177.584 -0.011 0.000 1.175 96 A CA 1.483 53.512 52.037 -0.013 0.000 0.627 96 A CB -0.327 18.666 19.000 -0.012 0.000 0.815 96 A HN 0.440 nan 8.150 nan 0.000 0.443 97 E N -0.058 120.137 120.200 -0.008 0.000 2.072 97 E HA -0.112 4.238 4.350 0.001 0.000 0.191 97 E C 1.907 178.504 176.600 -0.006 0.000 0.985 97 E CA 1.028 57.425 56.400 -0.006 0.000 0.801 97 E CB -0.291 29.407 29.700 -0.004 0.000 0.750 97 E HN 0.605 nan 8.360 nan 0.000 0.452 98 L N 0.364 121.582 121.223 -0.007 0.000 2.046 98 L HA -0.184 4.156 4.340 0.001 0.000 0.208 98 L C 2.530 179.394 176.870 -0.009 0.000 1.077 98 L CA 1.059 55.895 54.840 -0.007 0.000 0.747 98 L CB -0.307 41.747 42.059 -0.008 0.000 0.896 98 L HN 0.234 nan 8.230 nan 0.000 0.432 99 M N -1.089 118.503 119.600 -0.013 0.000 2.374 99 M HA -0.153 4.327 4.480 0.001 0.000 0.264 99 M C 1.841 178.135 176.300 -0.009 0.000 1.067 99 M CA 1.360 56.652 55.300 -0.013 0.000 1.103 99 M CB -0.251 32.339 32.600 -0.016 0.000 1.402 99 M HN 0.145 nan 8.290 nan 0.000 0.444 100 R N 0.450 120.946 120.500 -0.008 0.000 2.310 100 R HA 0.204 4.544 4.340 0.001 0.000 0.202 100 R C 0.368 176.665 176.300 -0.004 0.000 0.933 100 R CA -0.019 56.078 56.100 -0.006 0.000 1.054 100 R CB 0.004 30.300 30.300 -0.005 0.000 0.985 100 R HN 0.383 nan 8.270 nan 0.000 0.489 101 L N 0.731 121.951 121.223 -0.004 0.000 3.678 101 L HA -0.204 4.136 4.340 0.001 0.000 0.425 101 L C -0.309 176.560 176.870 -0.002 0.000 1.240 101 L CA -0.033 54.806 54.840 -0.003 0.000 0.876 101 L CB -1.900 40.158 42.059 -0.002 0.000 1.766 101 L HN -0.069 nan 8.230 nan 0.000 0.917 102 V N 0.480 120.393 119.914 -0.002 0.000 2.540 102 V HA 0.343 4.464 4.120 0.001 0.000 0.297 102 V C 1.565 177.659 176.094 0.000 0.000 1.024 102 V CA 1.470 63.770 62.300 -0.001 0.000 1.105 102 V CB 0.935 32.758 31.823 -0.001 0.000 0.938 102 V HN 0.788 nan 8.190 nan 0.000 0.482 103 G N 3.781 112.581 108.800 0.001 0.000 2.284 103 G HA2 -0.168 3.792 3.960 0.001 0.000 0.201 103 G HA3 -0.168 3.792 3.960 0.001 0.000 0.201 103 G C 0.075 174.976 174.900 0.002 0.000 0.998 103 G CA -0.351 44.750 45.100 0.001 0.000 0.651 103 G HN 0.549 nan 8.290 nan 0.000 0.489 104 L N 0.994 122.217 121.223 0.001 0.000 2.490 104 L HA 0.239 4.579 4.340 0.001 0.000 0.274 104 L C 2.144 179.015 176.870 0.001 0.000 1.201 104 L CA -0.500 54.340 54.840 0.001 0.000 0.869 104 L CB 0.558 42.617 42.059 0.001 0.000 1.123 104 L HN 0.097 nan 8.230 nan 0.000 0.484 105 R N 1.516 122.017 120.500 0.002 0.000 2.105 105 R HA -0.084 4.256 4.340 0.001 0.000 0.239 105 R C 0.570 176.871 176.300 0.001 0.000 1.135 105 R CA 1.159 57.260 56.100 0.001 0.000 0.967 105 R CB -0.253 30.048 30.300 0.002 0.000 0.861 105 R HN 0.396 nan 8.270 nan 0.000 0.442 106 K N 1.292 121.693 120.400 0.001 0.000 2.262 106 K HA 0.106 4.426 4.320 0.001 0.000 0.282 106 K C -0.814 175.786 176.600 0.000 0.000 1.066 106 K CA -0.063 56.224 56.287 0.001 0.000 0.901 106 K CB 0.909 33.409 32.500 0.001 0.000 1.089 106 K HN -0.046 nan 8.250 nan 0.000 0.476 107 T N 7.281 121.835 114.554 0.000 0.000 2.750 107 T HA 0.024 4.374 4.350 0.001 0.000 0.277 107 T C -2.002 172.698 174.700 -0.000 0.000 0.996 107 T CA -0.549 61.551 62.100 -0.000 0.000 1.195 107 T CB 0.136 69.004 68.868 -0.000 0.000 0.963 107 T HN 0.522 nan 8.240 nan 0.000 0.516 108 P HA 0.330 nan 4.420 nan 0.000 0.287 108 P C 0.759 178.059 177.300 -0.001 0.000 1.270 108 P CA -0.801 62.299 63.100 -0.001 0.000 0.844 108 P CB 1.004 32.703 31.700 -0.001 0.000 1.068 109 M N 1.343 120.942 119.600 -0.001 0.000 2.460 109 M HA -0.069 4.412 4.480 0.001 0.000 0.263 109 M C 1.883 178.182 176.300 -0.001 0.000 1.071 109 M CA 1.065 56.365 55.300 -0.001 0.000 1.096 109 M CB -1.612 30.988 32.600 0.000 0.000 1.408 109 M HN 0.511 nan 8.290 nan 0.000 0.463 110 A N 0.197 123.016 122.820 -0.002 0.000 2.024 110 A HA -0.023 4.297 4.320 0.001 0.000 0.220 110 A C 2.322 179.905 177.584 -0.003 0.000 1.164 110 A CA 1.693 53.729 52.037 -0.002 0.000 0.643 110 A CB -0.673 18.326 19.000 -0.003 0.000 0.806 110 A HN 0.486 nan 8.150 nan 0.000 0.451 111 A N -0.459 122.360 122.820 -0.002 0.000 2.125 111 A HA 0.053 4.373 4.320 0.001 0.000 0.219 111 A C 1.843 179.425 177.584 -0.003 0.000 1.156 111 A CA 1.148 53.183 52.037 -0.003 0.000 0.671 111 A CB -0.469 18.530 19.000 -0.002 0.000 0.794 111 A HN 0.497 nan 8.150 nan 0.000 0.459 112 L N -0.375 120.846 121.223 -0.003 0.000 2.599 112 L HA 0.063 4.403 4.340 0.001 0.000 0.230 112 L C 1.176 178.043 176.870 -0.004 0.000 1.141 112 L CA 0.008 54.846 54.840 -0.003 0.000 0.877 112 L CB -0.129 41.929 42.059 -0.002 0.000 1.009 112 L HN 0.342 nan 8.230 nan 0.000 0.447 113 S N 0.419 116.117 115.700 -0.004 0.000 2.523 113 S HA 0.199 4.670 4.470 0.001 0.000 0.275 113 S C 1.038 175.634 174.600 -0.007 0.000 1.281 113 S CA -0.475 57.722 58.200 -0.005 0.000 1.050 113 S CB 0.637 63.834 63.200 -0.005 0.000 0.937 113 S HN 0.274 nan 8.310 nan 0.000 0.492 114 R N 3.290 123.785 120.500 -0.008 0.000 2.388 114 R HA 0.187 4.527 4.340 0.001 0.000 0.247 114 R C 1.213 177.506 176.300 -0.011 0.000 0.931 114 R CA -0.018 56.076 56.100 -0.010 0.000 1.082 114 R CB 0.008 30.302 30.300 -0.010 0.000 1.135 114 R HN 0.685 nan 8.270 nan 0.000 0.525 115 G N 1.251 110.045 108.800 -0.011 0.000 2.391 115 G HA2 0.201 4.162 3.960 0.001 0.000 0.234 115 G HA3 0.201 4.162 3.960 0.001 0.000 0.234 115 G C 0.326 175.218 174.900 -0.013 0.000 1.284 115 G CA -0.250 44.843 45.100 -0.012 0.000 0.873 115 G HN 0.090 nan 8.290 nan 0.000 0.549 116 V N -0.061 119.844 119.914 -0.015 0.000 3.177 116 V HA 0.978 5.099 4.120 0.001 0.000 0.319 116 V C 0.226 176.310 176.094 -0.017 0.000 1.125 116 V CA -0.717 61.574 62.300 -0.015 0.000 1.029 116 V CB 1.650 33.463 31.823 -0.016 0.000 1.119 116 V HN 1.541 nan 8.190 nan 0.000 0.452 117 A N 0.099 122.909 122.820 -0.018 0.000 2.422 117 A HA 1.041 5.361 4.320 0.001 0.000 0.302 117 A C -0.086 177.485 177.584 -0.020 0.000 1.041 117 A CA 0.057 52.082 52.037 -0.021 0.000 0.708 117 A CB 1.415 20.400 19.000 -0.025 0.000 1.257 117 A HN 2.250 nan 8.150 nan 0.000 0.414 118 G N -0.630 108.157 108.800 -0.021 0.000 2.488 118 G HA2 0.595 4.555 3.960 0.001 0.000 0.301 118 G HA3 0.595 4.555 3.960 0.001 0.000 0.301 118 G C -1.850 173.039 174.900 -0.019 0.000 1.339 118 G CA -0.223 44.865 45.100 -0.019 0.000 0.803 118 G HN 1.229 nan 8.290 nan 0.000 0.482 119 V N 0.204 120.108 119.914 -0.016 0.000 2.680 119 V HA 0.790 4.911 4.120 0.001 0.000 0.309 119 V C -0.100 175.991 176.094 -0.006 0.000 1.052 119 V CA -0.820 61.472 62.300 -0.013 0.000 0.908 119 V CB 1.850 33.663 31.823 -0.017 0.000 1.001 119 V HN 0.821 nan 8.190 nan 0.000 0.431 120 R N 2.299 122.800 120.500 0.001 0.000 2.473 120 R HA 0.579 4.920 4.340 0.001 0.000 0.303 120 R C 0.720 177.027 176.300 0.012 0.000 1.002 120 R CA 0.609 56.712 56.100 0.006 0.000 0.884 120 R CB 1.288 31.593 30.300 0.010 0.000 1.173 120 R HN 1.099 nan 8.270 nan 0.000 0.464 121 G N 3.976 112.782 108.800 0.010 0.000 2.620 121 G HA2 -0.363 3.597 3.960 0.001 0.000 0.315 121 G HA3 -0.363 3.597 3.960 0.001 0.000 0.315 121 G C 0.226 175.134 174.900 0.014 0.000 1.179 121 G CA 0.314 45.422 45.100 0.014 0.000 0.971 121 G HN 0.601 nan 8.290 nan 0.000 0.544 122 R N 1.064 121.577 120.500 0.021 0.000 2.700 122 R HA 0.352 4.692 4.340 0.001 0.000 0.399 122 R C -0.550 175.764 176.300 0.023 0.000 1.115 122 R CA 0.223 56.336 56.100 0.021 0.000 1.058 122 R CB 0.917 31.236 30.300 0.032 0.000 1.389 122 R HN 0.366 nan 8.270 nan 0.000 0.582 123 T N 1.532 116.098 114.554 0.020 0.000 2.792 123 T HA 0.295 4.645 4.350 0.001 0.000 0.280 123 T C -0.808 173.893 174.700 0.002 0.000 0.990 123 T CA -0.509 61.605 62.100 0.023 0.000 0.960 123 T CB 1.923 70.820 68.868 0.049 0.000 0.939 123 T HN 0.003 nan 8.240 nan 0.000 0.439 124 L N 5.094 126.305 121.223 -0.020 0.000 2.292 124 L HA 0.642 4.983 4.340 0.001 0.000 0.284 124 L C -1.073 175.786 176.870 -0.019 0.000 1.065 124 L CA -0.256 54.561 54.840 -0.038 0.000 0.806 124 L CB 0.205 42.215 42.059 -0.082 0.000 1.175 124 L HN 0.596 nan 8.230 nan 0.000 0.431 125 I N 5.905 126.468 120.570 -0.013 0.000 2.436 125 I HA 0.383 4.554 4.170 0.001 0.000 0.289 125 I C -1.173 174.936 176.117 -0.013 0.000 1.010 125 I CA -0.703 60.598 61.300 0.001 0.000 1.098 125 I CB 1.749 39.757 38.000 0.013 0.000 1.266 125 I HN 0.357 nan 8.210 nan 0.000 0.434 126 L N 5.695 126.910 121.223 -0.014 0.000 2.362 126 L HA 0.410 4.751 4.340 0.001 0.000 0.275 126 L C -0.305 176.558 176.870 -0.010 0.000 0.998 126 L CA -0.418 54.409 54.840 -0.022 0.000 0.820 126 L CB 1.652 43.686 42.059 -0.041 0.000 1.270 126 L HN 0.463 nan 8.230 nan 0.000 0.415 127 N N 3.987 122.680 118.700 -0.012 0.000 2.500 127 N HA 0.470 5.210 4.740 0.001 0.000 0.236 127 N C -0.906 174.599 175.510 -0.007 0.000 1.022 127 N CA -0.438 52.608 53.050 -0.008 0.000 0.935 127 N CB 0.771 39.251 38.487 -0.012 0.000 1.147 127 N HN 0.391 nan 8.380 nan 0.000 0.512 128 L N 2.870 124.092 121.223 -0.002 0.000 2.421 128 L HA 0.481 4.821 4.340 0.001 0.000 0.263 128 L C -2.008 174.864 176.870 0.004 0.000 1.122 128 L CA -1.972 52.867 54.840 -0.002 0.000 0.804 128 L CB 0.641 42.700 42.059 -0.000 0.000 1.150 128 L HN 0.194 nan 8.230 nan 0.000 0.457 129 P HA 0.022 nan 4.420 nan 0.000 0.270 129 P C 0.393 177.701 177.300 0.014 0.000 1.223 129 P CA -0.029 63.074 63.100 0.006 0.000 0.785 129 P CB 0.646 32.348 31.700 0.003 0.000 0.923 130 G N 0.226 109.036 108.800 0.017 0.000 2.551 130 G HA2 -0.051 3.909 3.960 0.001 0.000 0.216 130 G HA3 -0.051 3.909 3.960 0.001 0.000 0.216 130 G C 0.385 175.303 174.900 0.030 0.000 1.137 130 G CA 0.231 45.347 45.100 0.028 0.000 0.798 130 G HN 0.618 nan 8.290 nan 0.000 0.536 131 S N 0.473 116.184 115.700 0.020 0.000 2.580 131 S HA 0.352 4.822 4.470 0.001 0.000 0.274 131 S C -1.491 173.116 174.600 0.013 0.000 1.329 131 S CA -1.028 57.182 58.200 0.016 0.000 1.036 131 S CB 2.154 65.360 63.200 0.010 0.000 0.919 131 S HN -0.100 nan 8.310 nan 0.000 0.515 132 P HA -0.151 nan 4.420 nan 0.000 0.215 132 P C 1.528 178.824 177.300 -0.006 0.000 1.157 132 P CA 1.303 64.402 63.100 -0.003 0.000 0.874 132 P CB 0.054 31.747 31.700 -0.011 0.000 0.790 133 K N -0.360 120.038 120.400 -0.004 0.000 2.032 133 K HA -0.123 4.197 4.320 0.001 0.000 0.209 133 K C 2.215 178.813 176.600 -0.004 0.000 1.048 133 K CA 2.040 58.324 56.287 -0.005 0.000 0.927 133 K CB -1.156 31.342 32.500 -0.003 0.000 0.712 133 K HN 0.072 nan 8.250 nan 0.000 0.441 134 G N 0.472 109.272 108.800 -0.001 0.000 2.433 134 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 134 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 134 G C 1.631 176.530 174.900 -0.003 0.000 1.186 134 G CA 1.035 46.134 45.100 -0.001 0.000 0.779 134 G HN 0.473 nan 8.290 nan 0.000 0.543 135 A N 0.642 123.462 122.820 0.000 0.000 1.940 135 A HA -0.058 4.263 4.320 0.001 0.000 0.219 135 A C 2.317 179.894 177.584 -0.012 0.000 1.176 135 A CA 1.988 54.024 52.037 -0.002 0.000 0.631 135 A CB -0.477 18.528 19.000 0.009 0.000 0.814 135 A HN 0.405 nan 8.150 nan 0.000 0.446 136 R N 0.469 120.962 120.500 -0.012 0.000 2.070 136 R HA -0.211 4.129 4.340 0.001 0.000 0.232 136 R C 2.223 178.514 176.300 -0.015 0.000 1.138 136 R CA 1.992 58.082 56.100 -0.017 0.000 0.936 136 R CB -0.472 29.819 30.300 -0.015 0.000 0.839 136 R HN 0.772 nan 8.270 nan 0.000 0.429 137 E N -0.066 120.128 120.200 -0.011 0.000 2.118 137 E HA -0.150 4.200 4.350 0.001 0.000 0.195 137 E C 1.921 178.515 176.600 -0.011 0.000 0.992 137 E CA 1.647 58.042 56.400 -0.009 0.000 0.804 137 E CB -0.224 29.473 29.700 -0.006 0.000 0.741 137 E HN 0.213 nan 8.360 nan 0.000 0.458 138 S N 0.873 116.565 115.700 -0.013 0.000 2.368 138 S HA -0.089 4.381 4.470 0.001 0.000 0.224 138 S C 1.808 176.392 174.600 -0.026 0.000 1.029 138 S CA 0.916 59.106 58.200 -0.016 0.000 0.988 138 S CB -0.238 62.953 63.200 -0.015 0.000 0.838 138 S HN 0.191 nan 8.310 nan 0.000 0.462 139 L N 2.123 123.327 121.223 -0.032 0.000 2.093 139 L HA 0.042 4.382 4.340 0.001 0.000 0.208 139 L C 2.096 178.940 176.870 -0.044 0.000 1.085 139 L CA 1.715 56.524 54.840 -0.052 0.000 0.755 139 L CB -0.640 41.379 42.059 -0.066 0.000 0.904 139 L HN 0.106 nan 8.230 nan 0.000 0.435 140 E N -0.159 120.025 120.200 -0.026 0.000 2.150 140 E HA -0.140 4.210 4.350 0.001 0.000 0.193 140 E C 2.141 178.736 176.600 -0.008 0.000 0.985 140 E CA 1.099 57.491 56.400 -0.012 0.000 0.814 140 E CB -0.202 29.495 29.700 -0.005 0.000 0.752 140 E HN 0.610 nan 8.360 nan 0.000 0.466 141 A N 1.075 123.888 122.820 -0.012 0.000 1.969 141 A HA -0.127 4.193 4.320 0.001 0.000 0.218 141 A C 2.418 179.997 177.584 -0.010 0.000 1.169 141 A CA 1.698 53.730 52.037 -0.008 0.000 0.635 141 A CB -0.379 18.616 19.000 -0.009 0.000 0.810 141 A HN 0.212 nan 8.150 nan 0.000 0.445 142 V N -3.389 116.513 119.914 -0.021 0.000 3.471 142 V HA 0.081 4.202 4.120 0.001 0.000 0.258 142 V C 2.058 178.138 176.094 -0.024 0.000 1.192 142 V CA 0.912 63.197 62.300 -0.026 0.000 1.116 142 V CB -0.630 31.167 31.823 -0.043 0.000 0.792 142 V HN 0.236 nan 8.190 nan 0.000 0.459 143 L N 1.681 122.891 121.223 -0.021 0.000 2.021 143 L HA -0.059 4.281 4.340 0.001 0.000 0.215 143 L C 0.076 176.958 176.870 0.020 0.000 1.074 143 L CA 2.722 57.565 54.840 0.005 0.000 0.760 143 L CB -1.741 40.331 42.059 0.022 0.000 0.889 143 L HN 0.283 nan 8.230 nan 0.000 0.433 144 P HA -0.152 nan 4.420 nan 0.000 0.217 144 P C 1.409 178.723 177.300 0.024 0.000 1.148 144 P CA 2.036 65.153 63.100 0.029 0.000 0.828 144 P CB -0.097 31.621 31.700 0.030 0.000 0.783 145 V N -5.476 114.447 119.914 0.015 0.000 3.528 145 V HA 0.181 4.302 4.120 0.001 0.000 0.294 145 V C 1.688 177.777 176.094 -0.007 0.000 1.404 145 V CA 0.016 62.334 62.300 0.031 0.000 1.065 145 V CB -0.800 31.051 31.823 0.045 0.000 0.904 145 V HN -0.088 nan 8.190 nan 0.000 0.435 146 L N 1.704 122.902 121.223 -0.040 0.000 1.994 146 L HA 0.119 4.460 4.340 0.001 0.000 0.208 146 L C -0.011 176.752 176.870 -0.178 0.000 1.071 146 L CA 2.522 57.316 54.840 -0.076 0.000 0.745 146 L CB -1.589 40.459 42.059 -0.019 0.000 0.892 146 L HN 0.256 nan 8.230 nan 0.000 0.431 147 P HA -0.203 nan 4.420 nan 0.000 0.215 147 P C 1.328 178.410 177.300 -0.363 0.000 1.157 147 P CA 1.698 64.445 63.100 -0.588 0.000 0.874 147 P CB -0.090 30.797 31.700 -1.355 0.000 0.790 148 H N -0.192 118.748 119.070 -0.217 0.000 2.357 148 H HA -0.014 4.542 4.556 0.001 0.000 0.301 148 H C 1.805 177.102 175.328 -0.052 0.000 1.082 148 H CA 1.817 57.857 56.048 -0.013 0.000 1.342 148 H CB -0.824 28.973 29.762 0.058 0.000 1.389 148 H HN -0.055 nan 8.280 nan 0.000 0.511 149 A N 0.619 123.332 122.820 -0.180 0.000 1.883 149 A HA -0.124 4.196 4.320 0.001 0.000 0.217 149 A C 2.573 179.996 177.584 -0.269 0.000 1.186 149 A CA 1.640 53.542 52.037 -0.224 0.000 0.624 149 A CB -0.973 17.945 19.000 -0.136 0.000 0.822 149 A HN 0.477 nan 8.150 nan 0.000 0.444 150 L N 0.452 121.450 121.223 -0.375 0.000 2.083 150 L HA -0.201 4.139 4.340 0.001 0.000 0.209 150 L C 3.060 179.753 176.870 -0.295 0.000 1.083 150 L CA 1.606 56.128 54.840 -0.530 0.000 0.752 150 L CB -0.507 40.779 42.059 -1.288 0.000 0.899 150 L HN 0.635 nan 8.230 nan 0.000 0.433 151 S N 0.018 115.637 115.700 -0.135 0.000 2.382 151 S HA -0.169 4.301 4.470 0.001 0.000 0.228 151 S C 1.939 176.543 174.600 0.008 0.000 1.027 151 S CA 0.993 59.273 58.200 0.133 0.000 0.991 151 S CB -0.691 62.659 63.200 0.250 0.000 0.823 151 S HN 0.366 nan 8.310 nan 0.000 0.469 152 L N 0.831 121.971 121.223 -0.139 0.000 2.093 152 L HA 0.000 4.341 4.340 0.001 0.000 0.208 152 L C 2.672 179.501 176.870 -0.068 0.000 1.085 152 L CA 0.838 55.600 54.840 -0.129 0.000 0.755 152 L CB -0.494 41.429 42.059 -0.228 0.000 0.904 152 L HN 0.255 nan 8.230 nan 0.000 0.435 153 V N -0.705 119.161 119.914 -0.080 0.000 2.407 153 V HA -0.181 3.939 4.120 0.001 0.000 0.245 153 V C 2.615 178.704 176.094 -0.007 0.000 1.041 153 V CA 2.123 64.394 62.300 -0.048 0.000 1.040 153 V CB -0.576 31.206 31.823 -0.069 0.000 0.671 153 V HN 0.643 nan 8.190 nan 0.000 0.455 154 T N -3.010 111.555 114.554 0.017 0.000 3.010 154 T HA 0.290 4.641 4.350 0.001 0.000 0.252 154 T C 1.679 176.432 174.700 0.088 0.000 1.047 154 T CA 1.342 63.486 62.100 0.075 0.000 1.140 154 T CB 0.607 69.569 68.868 0.156 0.000 0.885 154 T HN 0.947 nan 8.240 nan 0.000 0.464 155 G N 1.384 110.244 108.800 0.100 0.000 2.195 155 G HA2 -0.186 3.774 3.960 0.001 0.000 0.224 155 G HA3 -0.186 3.774 3.960 0.001 0.000 0.224 155 G C -0.006 174.968 174.900 0.124 0.000 0.990 155 G CA -0.031 45.123 45.100 0.091 0.000 0.639 155 G HN 0.700 nan 8.290 nan 0.000 0.514 156 K N 1.289 121.804 120.400 0.192 0.000 2.185 156 K HA 0.537 4.858 4.320 0.001 0.000 0.271 156 K C -2.452 174.278 176.600 0.216 0.000 1.013 156 K CA -1.369 55.019 56.287 0.167 0.000 0.943 156 K CB 1.288 33.879 32.500 0.151 0.000 0.998 156 K HN 0.152 nan 8.250 nan 0.000 0.468 157 P HA 0.377 nan 4.420 nan 0.000 0.287 157 P C -1.122 176.242 177.300 0.107 0.000 1.292 157 P CA -0.755 62.444 63.100 0.166 0.000 0.879 157 P CB 0.768 32.511 31.700 0.072 0.000 1.214 158 W N -0.401 120.853 121.300 -0.078 0.000 3.429 158 W HA 0.703 5.364 4.660 0.000 0.000 0.355 158 W C -1.548 174.925 176.519 -0.076 0.000 1.131 158 W CA -0.726 56.529 57.345 -0.150 0.000 1.031 158 W CB -0.261 29.145 29.460 -0.091 0.000 1.534 158 W HN 0.204 nan 8.180 nan 0.000 0.605 159 K N 0.000 120.197 120.400 -0.338 0.000 2.780 159 K HA 0.000 4.320 4.320 0.001 0.000 0.191 159 K CA 0.000 55.944 56.287 -0.571 0.000 0.838 159 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543