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 2is8_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 0.000 175.996 176.300 -0.507 0.000 1.140 1 M CA 0.000 55.031 55.300 -0.448 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.237 0.000 1.302 2 F N 1.343 121.291 119.950 -0.003 0.000 2.436 2 F HA 0.655 5.182 4.527 0.000 0.000 0.340 2 F C -0.013 175.845 175.800 0.098 0.000 1.113 2 F CA -0.524 57.512 58.000 0.060 0.000 1.022 2 F CB 1.399 40.463 39.000 0.106 0.000 1.128 2 F HN 0.318 nan 8.300 nan 0.000 0.466 3 R N 2.172 122.812 120.500 0.233 0.000 2.265 3 R HA 0.589 4.930 4.340 0.001 0.000 0.314 3 R C -1.003 175.353 176.300 0.094 0.000 1.053 3 R CA -0.533 55.638 56.100 0.117 0.000 0.931 3 R CB 1.007 31.334 30.300 0.045 0.000 1.024 3 R HN 0.403 nan 8.270 nan 0.000 0.457 4 V N 1.568 121.511 119.914 0.048 0.000 2.667 4 V HA 0.660 4.780 4.120 0.001 0.000 0.308 4 V C 0.564 176.549 176.094 -0.181 0.000 1.048 4 V CA -0.870 61.416 62.300 -0.022 0.000 0.928 4 V CB 2.071 33.895 31.823 0.002 0.000 1.004 4 V HN 0.932 nan 8.190 nan 0.000 0.444 5 G N 2.852 111.507 108.800 -0.241 0.000 2.530 5 G HA2 0.735 4.695 3.960 0.001 0.000 0.316 5 G HA3 0.735 4.695 3.960 0.001 0.000 0.316 5 G C -1.101 173.735 174.900 -0.107 0.000 1.298 5 G CA -0.511 44.228 45.100 -0.601 0.000 0.948 5 G HN 0.593 nan 8.290 nan 0.000 0.486 6 I N 2.524 123.115 120.570 0.034 0.000 2.354 6 I HA 0.256 4.426 4.170 0.001 0.000 0.286 6 I C -0.868 175.532 176.117 0.471 0.000 1.007 6 I CA -0.725 60.752 61.300 0.294 0.000 1.167 6 I CB 1.870 40.058 38.000 0.314 0.000 1.320 6 I HN 0.202 nan 8.210 nan 0.000 0.458 7 L N 7.015 128.466 121.223 0.381 0.000 2.294 7 L HA 0.468 4.808 4.340 0.001 0.000 0.283 7 L C -0.153 176.758 176.870 0.069 0.000 1.015 7 L CA 0.228 55.161 54.840 0.156 0.000 0.831 7 L CB 1.401 43.449 42.059 -0.018 0.000 1.217 7 L HN 0.437 nan 8.230 nan 0.000 0.420 8 T N 4.603 119.173 114.554 0.026 0.000 2.771 8 T HA 0.488 4.838 4.350 0.001 0.000 0.291 8 T C -0.336 174.359 174.700 -0.008 0.000 0.954 8 T CA -0.254 61.885 62.100 0.065 0.000 1.045 8 T CB 1.004 69.968 68.868 0.159 0.000 0.917 8 T HN 0.335 nan 8.240 nan 0.000 0.484 9 V N 3.587 123.499 119.914 -0.003 0.000 2.334 9 V HA 0.709 4.830 4.120 0.001 0.000 0.281 9 V C -0.021 176.070 176.094 -0.004 0.000 1.016 9 V CA -0.512 61.765 62.300 -0.039 0.000 0.832 9 V CB 1.279 33.068 31.823 -0.056 0.000 0.999 9 V HN 0.917 nan 8.190 nan 0.000 0.439 10 S N 2.855 118.560 115.700 0.007 0.000 2.584 10 S HA 0.267 4.737 4.470 0.001 0.000 0.282 10 S C 0.237 174.882 174.600 0.074 0.000 1.138 10 S CA -0.609 57.616 58.200 0.041 0.000 0.987 10 S CB 1.552 64.793 63.200 0.067 0.000 1.137 10 S HN 0.699 nan 8.310 nan 0.000 0.457 11 D N 3.580 124.012 120.400 0.054 0.000 2.092 11 D HA -0.092 4.549 4.640 0.001 0.000 0.193 11 D C 1.644 178.014 176.300 0.117 0.000 0.994 11 D CA 1.526 55.577 54.000 0.085 0.000 0.828 11 D CB 0.123 40.953 40.800 0.049 0.000 0.963 11 D HN 0.653 nan 8.370 nan 0.000 0.450 12 K N 0.055 120.501 120.400 0.077 0.000 2.063 12 K HA -0.097 4.224 4.320 0.001 0.000 0.208 12 K C 2.183 178.827 176.600 0.075 0.000 1.048 12 K CA 1.303 57.629 56.287 0.065 0.000 0.928 12 K CB -0.363 32.165 32.500 0.047 0.000 0.713 12 K HN 0.124 nan 8.250 nan 0.000 0.442 13 G N 0.722 109.579 108.800 0.095 0.000 2.402 13 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 13 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 13 G C 1.335 176.308 174.900 0.121 0.000 1.162 13 G CA 0.328 45.489 45.100 0.102 0.000 0.777 13 G HN 0.222 nan 8.290 nan 0.000 0.539 14 F N 2.680 122.630 119.950 0.001 0.000 2.134 14 F HA -0.031 4.496 4.527 0.001 0.000 0.299 14 F C 2.712 178.509 175.800 -0.006 0.000 1.097 14 F CA 1.596 59.589 58.000 -0.011 0.000 1.264 14 F CB -0.003 38.982 39.000 -0.025 0.000 1.001 14 F HN 0.190 nan 8.300 nan 0.000 0.479 15 R N 0.048 120.547 120.500 -0.002 0.000 2.319 15 R HA 0.247 4.587 4.340 0.001 0.000 0.204 15 R C 1.324 177.570 176.300 -0.089 0.000 0.954 15 R CA 0.763 56.806 56.100 -0.094 0.000 1.066 15 R CB -0.856 29.455 30.300 0.019 0.000 0.991 15 R HN 0.359 nan 8.270 nan 0.000 0.486 16 G N 1.514 110.272 108.800 -0.070 0.000 2.143 16 G HA2 -0.359 3.602 3.960 0.001 0.000 0.248 16 G HA3 -0.359 3.602 3.960 0.001 0.000 0.248 16 G C 0.521 175.414 174.900 -0.012 0.000 0.991 16 G CA 0.573 45.647 45.100 -0.044 0.000 0.689 16 G HN 0.566 nan 8.290 nan 0.000 0.522 17 E N -0.138 120.064 120.200 0.004 0.000 2.152 17 E HA 0.014 4.364 4.350 0.001 0.000 0.192 17 E C 1.480 178.090 176.600 0.018 0.000 0.983 17 E CA 1.159 57.566 56.400 0.012 0.000 0.818 17 E CB 0.087 29.798 29.700 0.019 0.000 0.758 17 E HN 0.844 nan 8.360 nan 0.000 0.467 18 R N -0.805 119.712 120.500 0.028 0.000 2.764 18 R HA 0.360 4.701 4.340 0.001 0.000 0.270 18 R C -1.155 175.172 176.300 0.046 0.000 1.014 18 R CA -0.921 55.200 56.100 0.034 0.000 0.904 18 R CB 0.881 31.203 30.300 0.037 0.000 1.236 18 R HN -0.179 nan 8.270 nan 0.000 0.466 19 Q N 0.588 120.418 119.800 0.050 0.000 2.230 19 Q HA 0.162 4.503 4.340 0.001 0.000 0.248 19 Q C -1.071 174.985 176.000 0.094 0.000 0.915 19 Q CA -0.814 55.030 55.803 0.068 0.000 0.900 19 Q CB 1.498 30.271 28.738 0.058 0.000 1.229 19 Q HN 0.497 nan 8.270 nan 0.000 0.439 20 D N 1.036 121.517 120.400 0.136 0.000 2.365 20 D HA 0.043 4.684 4.640 0.001 0.000 0.237 20 D C 0.392 176.832 176.300 0.233 0.000 1.190 20 D CA -0.123 53.993 54.000 0.194 0.000 0.867 20 D CB 0.794 41.748 40.800 0.256 0.000 1.050 20 D HN 0.612 nan 8.370 nan 0.000 0.491 21 T N -0.669 113.964 114.554 0.132 0.000 3.054 21 T HA 0.040 4.390 4.350 0.001 0.000 0.255 21 T C 1.487 176.182 174.700 -0.007 0.000 1.035 21 T CA -0.028 62.094 62.100 0.037 0.000 0.941 21 T CB 0.068 68.941 68.868 0.008 0.000 1.026 21 T HN 0.210 nan 8.240 nan 0.000 0.533 22 T N 2.308 116.908 114.554 0.077 0.000 2.857 22 T HA -0.116 4.234 4.350 0.001 0.000 0.266 22 T C 1.872 176.600 174.700 0.046 0.000 1.048 22 T CA 1.530 63.664 62.100 0.057 0.000 1.139 22 T CB -0.490 68.434 68.868 0.093 0.000 0.874 22 T HN 0.762 nan 8.240 nan 0.000 0.455 23 H N 1.541 120.630 119.070 0.033 0.000 2.456 23 H HA 0.066 4.622 4.556 0.001 0.000 0.296 23 H C 2.059 177.354 175.328 -0.056 0.000 1.079 23 H CA 0.905 56.956 56.048 0.004 0.000 1.322 23 H CB -0.812 28.918 29.762 -0.053 0.000 1.388 23 H HN 0.334 nan 8.280 nan 0.000 0.538 24 L N 0.641 121.400 121.223 -0.774 0.000 2.056 24 L HA -0.062 4.278 4.340 0.001 0.000 0.207 24 L C 3.174 179.898 176.870 -0.244 0.000 1.078 24 L CA 1.009 55.505 54.840 -0.573 0.000 0.749 24 L CB -0.535 41.246 42.059 -0.464 0.000 0.901 24 L HN 0.366 nan 8.230 nan 0.000 0.433 25 A N 0.289 123.013 122.820 -0.160 0.000 1.930 25 A HA -0.129 4.192 4.320 0.001 0.000 0.217 25 A C 2.208 179.750 177.584 -0.070 0.000 1.175 25 A CA 1.258 53.243 52.037 -0.087 0.000 0.627 25 A CB -0.556 18.411 19.000 -0.054 0.000 0.815 25 A HN 0.337 nan 8.150 nan 0.000 0.443 26 I N -0.881 119.653 120.570 -0.061 0.000 2.226 26 I HA -0.261 3.909 4.170 0.001 0.000 0.245 26 I C 2.741 178.823 176.117 -0.059 0.000 1.100 26 I CA 1.293 62.565 61.300 -0.047 0.000 1.374 26 I CB -0.357 37.641 38.000 -0.005 0.000 1.057 26 I HN 0.283 nan 8.210 nan 0.000 0.413 27 R N 0.464 120.926 120.500 -0.064 0.000 2.091 27 R HA -0.207 4.133 4.340 0.001 0.000 0.238 27 R C 2.265 178.543 176.300 -0.037 0.000 1.136 27 R CA 1.476 57.547 56.100 -0.048 0.000 0.959 27 R CB -0.336 29.924 30.300 -0.065 0.000 0.856 27 R HN 0.417 nan 8.270 nan 0.000 0.437 28 E N 0.498 120.667 120.200 -0.051 0.000 2.077 28 E HA -0.165 4.185 4.350 0.001 0.000 0.193 28 E C 1.898 178.490 176.600 -0.014 0.000 0.989 28 E CA 1.318 57.700 56.400 -0.030 0.000 0.800 28 E CB 0.189 29.865 29.700 -0.039 0.000 0.746 28 E HN 0.117 nan 8.360 nan 0.000 0.452 29 V N 1.331 121.228 119.914 -0.029 0.000 2.407 29 V HA -0.256 3.865 4.120 0.001 0.000 0.248 29 V C 2.353 178.439 176.094 -0.013 0.000 1.055 29 V CA 1.361 63.645 62.300 -0.027 0.000 1.049 29 V CB -0.372 31.418 31.823 -0.056 0.000 0.662 29 V HN 0.322 nan 8.190 nan 0.000 0.455 30 L N -0.077 121.126 121.223 -0.034 0.000 2.240 30 L HA 0.181 4.521 4.340 0.001 0.000 0.211 30 L C 1.543 178.520 176.870 0.179 0.000 1.106 30 L CA 0.368 55.216 54.840 0.014 0.000 0.793 30 L CB -0.498 41.505 42.059 -0.093 0.000 0.927 30 L HN 0.299 nan 8.230 nan 0.000 0.446 31 A N 0.181 123.058 122.820 0.095 0.000 2.546 31 A HA 0.366 4.686 4.320 0.001 0.000 0.243 31 A C 1.352 178.999 177.584 0.106 0.000 1.063 31 A CA 0.798 52.891 52.037 0.093 0.000 0.757 31 A CB -0.176 18.852 19.000 0.046 0.000 0.991 31 A HN 0.566 nan 8.150 nan 0.000 0.503 32 G N 1.523 110.385 108.800 0.103 0.000 2.317 32 G HA2 -0.019 3.941 3.960 0.001 0.000 0.227 32 G HA3 -0.019 3.941 3.960 0.001 0.000 0.227 32 G C 0.967 175.931 174.900 0.108 0.000 1.042 32 G CA 0.417 45.571 45.100 0.090 0.000 0.623 32 G HN 1.948 nan 8.290 nan 0.000 0.509 33 G N 0.549 109.452 108.800 0.170 0.000 2.557 33 G HA2 0.627 4.587 3.960 0.001 0.000 0.292 33 G HA3 0.627 4.587 3.960 0.001 0.000 0.292 33 G C -1.560 173.283 174.900 -0.095 0.000 1.237 33 G CA -0.302 44.866 45.100 0.112 0.000 0.978 33 G HN 0.255 nan 8.290 nan 0.000 0.498 34 P HA 0.200 nan 4.420 nan 0.000 0.238 34 P C -1.215 175.690 177.300 -0.657 0.000 1.714 34 P CA 0.138 62.988 63.100 -0.417 0.000 0.908 34 P CB -0.565 31.022 31.700 -0.188 0.000 1.893 35 F N -0.265 119.749 119.950 0.106 0.000 2.563 35 F HA 0.528 5.056 4.527 0.001 0.000 0.316 35 F C 0.529 176.359 175.800 0.050 0.000 1.076 35 F CA -1.187 56.871 58.000 0.096 0.000 0.921 35 F CB 2.314 41.356 39.000 0.070 0.000 1.209 35 F HN -0.103 nan 8.300 nan 0.000 0.462 36 E N 1.538 121.879 120.200 0.234 0.000 2.283 36 E HA 0.453 4.803 4.350 0.001 0.000 0.258 36 E C -1.740 174.908 176.600 0.079 0.000 0.893 36 E CA -0.557 55.913 56.400 0.115 0.000 0.798 36 E CB 1.822 31.560 29.700 0.062 0.000 1.242 36 E HN 0.466 nan 8.360 nan 0.000 0.414 37 V N 4.350 124.294 119.914 0.051 0.000 2.403 37 V HA 0.092 4.213 4.120 0.001 0.000 0.265 37 V C 1.038 177.111 176.094 -0.036 0.000 1.034 37 V CA 0.862 63.163 62.300 0.002 0.000 1.036 37 V CB 0.472 32.304 31.823 0.014 0.000 1.032 37 V HN 0.825 nan 8.190 nan 0.000 0.478 38 A N 4.264 127.023 122.820 -0.101 0.000 2.095 38 A HA 0.737 5.057 4.320 0.001 0.000 0.212 38 A C 1.005 178.468 177.584 -0.200 0.000 1.162 38 A CA 0.817 52.775 52.037 -0.132 0.000 0.753 38 A CB 0.248 19.160 19.000 -0.147 0.000 0.840 38 A HN 1.143 nan 8.150 nan 0.000 0.468 39 A N -1.646 120.986 122.820 -0.314 0.000 2.604 39 A HA 0.597 4.917 4.320 0.001 0.000 0.295 39 A C -1.641 175.841 177.584 -0.170 0.000 1.067 39 A CA -0.368 51.472 52.037 -0.328 0.000 0.683 39 A CB 0.724 19.267 19.000 -0.761 0.000 1.281 39 A HN 0.936 nan 8.150 nan 0.000 0.407 40 Y N 0.467 120.774 120.300 0.012 0.000 2.433 40 Y HA 0.719 5.269 4.550 0.001 0.000 0.337 40 Y C -0.820 175.251 175.900 0.285 0.000 1.026 40 Y CA -0.567 57.624 58.100 0.152 0.000 1.037 40 Y CB 1.968 40.446 38.460 0.030 0.000 1.245 40 Y HN 0.917 nan 8.280 nan 0.000 0.443 41 E N 4.054 123.950 120.200 -0.507 0.000 2.390 41 E HA 0.591 4.942 4.350 0.001 0.000 0.277 41 E C -2.531 173.693 176.600 -0.627 0.000 0.939 41 E CA -0.696 55.422 56.400 -0.471 0.000 0.769 41 E CB 2.031 31.645 29.700 -0.143 0.000 1.251 41 E HN 0.667 nan 8.360 nan 0.000 0.450 42 L N 4.664 125.663 121.223 -0.374 0.000 2.349 42 L HA 0.790 5.131 4.340 0.001 0.000 0.278 42 L C -1.398 175.469 176.870 -0.005 0.000 0.996 42 L CA -0.757 53.994 54.840 -0.149 0.000 0.825 42 L CB 1.493 43.545 42.059 -0.011 0.000 1.243 42 L HN 0.472 nan 8.230 nan 0.000 0.412 43 V N 3.221 123.066 119.914 -0.116 0.000 3.102 43 V HA 0.846 4.966 4.120 0.001 0.000 0.312 43 V C -2.761 173.096 176.094 -0.396 0.000 1.135 43 V CA -1.744 60.322 62.300 -0.390 0.000 1.022 43 V CB 1.739 33.335 31.823 -0.378 0.000 1.056 43 V HN 0.710 nan 8.190 nan 0.000 0.436 44 P HA 0.279 nan 4.420 nan 0.000 0.293 44 P C -0.744 176.423 177.300 -0.222 0.000 1.304 44 P CA -0.248 62.650 63.100 -0.338 0.000 0.767 44 P CB 0.725 32.185 31.700 -0.399 0.000 1.247 45 D N 1.100 121.430 120.400 -0.117 0.000 2.671 45 D HA 0.094 4.735 4.640 0.001 0.000 0.228 45 D C -0.128 176.110 176.300 -0.103 0.000 1.102 45 D CA 0.779 54.724 54.000 -0.091 0.000 1.044 45 D CB -0.054 40.718 40.800 -0.048 0.000 1.113 45 D HN 0.190 nan 8.370 nan 0.000 0.480 46 E N 0.575 120.687 120.200 -0.145 0.000 2.255 46 E HA 0.185 4.536 4.350 0.001 0.000 0.256 46 E C -1.831 174.690 176.600 -0.132 0.000 0.887 46 E CA -1.940 54.381 56.400 -0.133 0.000 0.782 46 E CB 2.325 31.929 29.700 -0.160 0.000 1.214 46 E HN -0.058 nan 8.360 nan 0.000 0.417 47 P HA -0.165 nan 4.420 nan 0.000 0.217 47 P C -1.476 175.760 177.300 -0.105 0.000 1.158 47 P CA 1.488 64.531 63.100 -0.094 0.000 0.887 47 P CB -0.469 31.189 31.700 -0.070 0.000 0.792 48 P HA -0.149 nan 4.420 nan 0.000 0.216 48 P C 1.545 178.768 177.300 -0.129 0.000 1.153 48 P CA 1.833 64.873 63.100 -0.100 0.000 0.858 48 P CB -0.545 31.103 31.700 -0.086 0.000 0.789 49 M N -2.191 117.311 119.600 -0.163 0.000 2.288 49 M HA -0.040 4.440 4.480 0.001 0.000 0.266 49 M C 2.055 178.218 176.300 -0.229 0.000 1.072 49 M CA 1.383 56.559 55.300 -0.206 0.000 1.132 49 M CB -0.589 31.845 32.600 -0.277 0.000 1.386 49 M HN -0.106 nan 8.290 nan 0.000 0.432 50 I N 0.442 120.887 120.570 -0.208 0.000 2.202 50 I HA -0.286 3.884 4.170 0.001 0.000 0.242 50 I C 2.271 178.264 176.117 -0.207 0.000 1.091 50 I CA 1.439 62.613 61.300 -0.210 0.000 1.368 50 I CB -0.398 37.507 38.000 -0.159 0.000 1.058 50 I HN 0.259 nan 8.210 nan 0.000 0.410 51 K N 0.854 121.157 120.400 -0.161 0.000 2.057 51 K HA -0.225 4.096 4.320 0.001 0.000 0.207 51 K C 2.156 178.660 176.600 -0.161 0.000 1.049 51 K CA 1.295 57.499 56.287 -0.138 0.000 0.931 51 K CB -0.209 32.231 32.500 -0.100 0.000 0.714 51 K HN 0.184 nan 8.250 nan 0.000 0.440 52 K N 1.192 121.492 120.400 -0.167 0.000 2.044 52 K HA -0.182 4.139 4.320 0.001 0.000 0.210 52 K C 1.937 178.391 176.600 -0.243 0.000 1.049 52 K CA 1.562 57.749 56.287 -0.167 0.000 0.927 52 K CB -0.031 32.379 32.500 -0.151 0.000 0.713 52 K HN -0.058 nan 8.250 nan 0.000 0.443 53 V N 1.571 121.267 119.914 -0.364 0.000 2.427 53 V HA -0.228 3.893 4.120 0.001 0.000 0.248 53 V C 2.302 177.992 176.094 -0.673 0.000 1.051 53 V CA 1.482 63.388 62.300 -0.656 0.000 1.048 53 V CB -0.357 30.960 31.823 -0.844 0.000 0.666 53 V HN 0.324 nan 8.190 nan 0.000 0.456 54 L N -0.519 120.468 121.223 -0.393 0.000 2.046 54 L HA -0.153 4.187 4.340 0.001 0.000 0.208 54 L C 2.844 179.662 176.870 -0.087 0.000 1.077 54 L CA 1.658 56.380 54.840 -0.198 0.000 0.747 54 L CB -0.581 41.404 42.059 -0.124 0.000 0.896 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 R N -0.364 120.076 120.500 -0.099 0.000 2.075 55 R HA -0.165 4.175 4.340 0.001 0.000 0.232 55 R C 2.218 178.513 176.300 -0.008 0.000 1.126 55 R CA 1.102 57.177 56.100 -0.041 0.000 0.963 55 R CB -0.551 29.720 30.300 -0.050 0.000 0.858 55 R HN 0.182 nan 8.270 nan 0.000 0.435 56 L N 0.225 121.416 121.223 -0.054 0.000 1.989 56 L HA -0.170 4.171 4.340 0.001 0.000 0.211 56 L C 1.838 178.826 176.870 0.197 0.000 1.071 56 L CA 1.740 56.592 54.840 0.020 0.000 0.749 56 L CB -0.449 41.572 42.059 -0.063 0.000 0.890 56 L HN 0.201 nan 8.230 nan 0.000 0.431 57 W N -0.586 120.711 121.300 -0.005 0.000 2.402 57 W HA 0.047 4.708 4.660 0.001 0.000 0.286 57 W C 2.522 179.047 176.519 0.010 0.000 1.221 57 W CA 1.081 58.429 57.345 0.005 0.000 1.257 57 W CB -1.330 28.131 29.460 0.002 0.000 1.120 57 W HN 0.357 nan 8.180 nan 0.000 0.551 58 A N 0.041 122.995 122.820 0.222 0.000 1.887 58 A HA -0.082 4.238 4.320 0.001 0.000 0.212 58 A C 1.763 179.402 177.584 0.092 0.000 1.198 58 A CA 1.606 53.722 52.037 0.132 0.000 0.628 58 A CB -0.535 18.519 19.000 0.090 0.000 0.847 58 A HN 0.063 nan 8.150 nan 0.000 0.449 59 D N -0.883 119.562 120.400 0.076 0.000 2.162 59 D HA -0.034 4.607 4.640 0.001 0.000 0.205 59 D C 2.102 178.437 176.300 0.059 0.000 0.964 59 D CA 1.067 55.100 54.000 0.054 0.000 0.847 59 D CB -0.218 40.602 40.800 0.034 0.000 0.988 59 D HN 0.446 nan 8.370 nan 0.000 0.480 60 R N 0.587 121.131 120.500 0.075 0.000 2.055 60 R HA -0.035 4.305 4.340 0.001 0.000 0.221 60 R C 1.775 178.124 176.300 0.082 0.000 1.154 60 R CA 0.733 56.877 56.100 0.072 0.000 0.975 60 R CB 0.285 30.631 30.300 0.076 0.000 0.869 60 R HN -0.122 nan 8.270 nan 0.000 0.437 61 E N -0.169 120.101 120.200 0.117 0.000 2.208 61 E HA 0.004 4.355 4.350 0.001 0.000 0.193 61 E C 0.918 177.559 176.600 0.068 0.000 0.988 61 E CA 0.986 57.441 56.400 0.092 0.000 0.828 61 E CB -0.089 29.675 29.700 0.107 0.000 0.763 61 E HN 0.649 nan 8.360 nan 0.000 0.478 62 G N 1.699 110.550 108.800 0.085 0.000 2.273 62 G HA2 -0.278 3.683 3.960 0.001 0.000 0.280 62 G HA3 -0.278 3.683 3.960 0.001 0.000 0.280 62 G C -0.050 174.890 174.900 0.067 0.000 1.047 62 G CA 0.173 45.316 45.100 0.071 0.000 0.869 62 G HN 0.104 nan 8.290 nan 0.000 0.502 63 L N 0.355 121.619 121.223 0.070 0.000 2.483 63 L HA 0.252 4.592 4.340 0.001 0.000 0.276 63 L C 1.609 178.523 176.870 0.074 0.000 1.213 63 L CA 0.522 55.387 54.840 0.042 0.000 0.843 63 L CB 0.507 42.562 42.059 -0.007 0.000 1.107 63 L HN 0.252 nan 8.230 nan 0.000 0.487 64 D N 1.059 121.515 120.400 0.093 0.000 2.183 64 D HA 0.030 4.671 4.640 0.001 0.000 0.205 64 D C 0.165 176.494 176.300 0.048 0.000 0.962 64 D CA 1.022 55.088 54.000 0.110 0.000 0.849 64 D CB 0.370 41.318 40.800 0.246 0.000 0.978 64 D HN 0.201 nan 8.370 nan 0.000 0.488 65 L N 0.444 121.698 121.223 0.051 0.000 2.431 65 L HA 0.448 4.788 4.340 0.001 0.000 0.266 65 L C -1.616 175.275 176.870 0.035 0.000 0.978 65 L CA -0.547 54.302 54.840 0.015 0.000 0.822 65 L CB 2.448 44.500 42.059 -0.011 0.000 1.310 65 L HN -0.224 nan 8.230 nan 0.000 0.409 66 I N 5.853 126.460 120.570 0.062 0.000 2.418 66 I HA 0.383 4.553 4.170 0.001 0.000 0.287 66 I C -1.053 175.118 176.117 0.091 0.000 1.008 66 I CA -0.508 60.877 61.300 0.141 0.000 1.104 66 I CB 1.779 39.921 38.000 0.236 0.000 1.264 66 I HN 0.444 nan 8.210 nan 0.000 0.438 67 L N 6.446 127.727 121.223 0.097 0.000 2.295 67 L HA 0.395 4.735 4.340 0.001 0.000 0.281 67 L C 0.386 177.319 176.870 0.106 0.000 1.018 67 L CA -0.474 54.400 54.840 0.057 0.000 0.841 67 L CB 1.510 43.571 42.059 0.004 0.000 1.218 67 L HN 0.614 nan 8.230 nan 0.000 0.424 68 T N -0.105 114.494 114.554 0.075 0.000 2.918 68 T HA 0.474 4.824 4.350 0.001 0.000 0.283 68 T C -0.318 174.412 174.700 0.050 0.000 1.001 68 T CA -0.836 61.303 62.100 0.066 0.000 1.041 68 T CB 1.628 70.509 68.868 0.021 0.000 1.028 68 T HN 0.646 nan 8.240 nan 0.000 0.511 69 N N 0.218 118.950 118.700 0.055 0.000 2.287 69 N HA 0.549 5.289 4.740 0.001 0.000 0.289 69 N C -0.145 175.388 175.510 0.038 0.000 1.066 69 N CA -0.449 52.630 53.050 0.048 0.000 0.841 69 N CB 1.805 40.335 38.487 0.072 0.000 1.599 69 N HN 1.431 nan 8.380 nan 0.000 0.476 70 G N -0.126 108.688 108.800 0.023 0.000 2.663 70 G HA2 0.380 4.341 3.960 0.001 0.000 0.686 70 G HA3 0.380 4.341 3.960 0.001 0.000 0.686 70 G C 0.507 175.406 174.900 -0.001 0.000 1.246 70 G CA 0.127 45.237 45.100 0.016 0.000 0.795 70 G HN 1.754 nan 8.290 nan 0.000 0.627 71 G N -1.282 107.516 108.800 -0.004 0.000 2.160 71 G HA2 0.099 4.060 3.960 0.001 0.000 0.251 71 G HA3 0.099 4.060 3.960 0.001 0.000 0.251 71 G C 1.133 176.024 174.900 -0.015 0.000 1.008 71 G CA 1.761 46.851 45.100 -0.015 0.000 0.724 71 G HN 2.641 nan 8.290 nan 0.000 0.514 72 T N -2.505 112.044 114.554 -0.009 0.000 3.085 72 T HA 0.576 4.926 4.350 0.001 0.000 0.264 72 T C 1.408 176.104 174.700 -0.007 0.000 1.019 72 T CA 0.993 63.087 62.100 -0.009 0.000 0.910 72 T CB 0.985 69.849 68.868 -0.007 0.000 1.059 72 T HN 1.247 nan 8.240 nan 0.000 0.542 73 G N 1.270 110.067 108.800 -0.005 0.000 2.553 73 G HA2 0.491 4.451 3.960 0.001 0.000 0.278 73 G HA3 0.491 4.451 3.960 0.001 0.000 0.278 73 G C 0.246 175.143 174.900 -0.005 0.000 1.349 73 G CA -0.704 44.394 45.100 -0.004 0.000 1.037 73 G HN 0.234 nan 8.290 nan 0.000 0.508 74 L N 0.592 121.813 121.223 -0.004 0.000 2.592 74 L HA 0.343 4.683 4.340 0.001 0.000 0.227 74 L C 1.941 178.808 176.870 -0.005 0.000 1.127 74 L CA -0.080 54.757 54.840 -0.005 0.000 0.884 74 L CB -0.647 41.410 42.059 -0.004 0.000 1.065 74 L HN 0.519 nan 8.230 nan 0.000 0.457 75 A N -0.022 122.796 122.820 -0.004 0.000 2.477 75 A HA 0.330 4.651 4.320 0.001 0.000 0.246 75 A C -1.163 176.418 177.584 -0.007 0.000 1.078 75 A CA -0.760 51.274 52.037 -0.004 0.000 0.770 75 A CB -0.106 18.893 19.000 -0.002 0.000 1.011 75 A HN 0.122 nan 8.150 nan 0.000 0.494 76 P HA -0.196 nan 4.420 nan 0.000 0.217 76 P C 1.408 178.701 177.300 -0.012 0.000 1.151 76 P CA 1.241 64.336 63.100 -0.009 0.000 0.849 76 P CB 0.127 31.823 31.700 -0.007 0.000 0.787 77 R N -0.725 119.768 120.500 -0.011 0.000 2.148 77 R HA -0.000 4.340 4.340 0.001 0.000 0.223 77 R C 0.040 176.327 176.300 -0.021 0.000 1.088 77 R CA 0.715 56.806 56.100 -0.016 0.000 0.985 77 R CB -1.219 29.073 30.300 -0.012 0.000 0.880 77 R HN 0.261 nan 8.270 nan 0.000 0.451 78 D N 1.616 122.006 120.400 -0.017 0.000 2.402 78 D HA -0.011 4.630 4.640 0.001 0.000 0.268 78 D C 0.453 176.739 176.300 -0.024 0.000 1.294 78 D CA 0.638 54.627 54.000 -0.019 0.000 0.945 78 D CB 0.276 41.069 40.800 -0.013 0.000 1.112 78 D HN -0.004 nan 8.370 nan 0.000 0.517 79 R N 1.292 121.772 120.500 -0.032 0.000 2.642 79 R HA 0.097 4.437 4.340 0.001 0.000 0.435 79 R C 1.090 177.365 176.300 -0.042 0.000 1.046 79 R CA -0.124 55.954 56.100 -0.035 0.000 1.103 79 R CB 0.549 30.826 30.300 -0.039 0.000 1.425 79 R HN 0.191 nan 8.270 nan 0.000 0.586 80 T N 1.400 115.930 114.554 -0.040 0.000 2.746 80 T HA -0.067 4.284 4.350 0.001 0.000 0.267 80 T C -1.100 173.578 174.700 -0.037 0.000 1.039 80 T CA 1.188 63.261 62.100 -0.044 0.000 1.142 80 T CB -0.494 68.352 68.868 -0.037 0.000 0.866 80 T HN 0.141 nan 8.240 nan 0.000 0.444 81 P HA -0.038 nan 4.420 nan 0.000 0.215 81 P C 1.325 178.609 177.300 -0.026 0.000 1.157 81 P CA 1.120 64.206 63.100 -0.024 0.000 0.863 81 P CB -0.012 31.676 31.700 -0.019 0.000 0.787 82 E N -0.281 119.902 120.200 -0.028 0.000 2.077 82 E HA -0.149 4.201 4.350 0.001 0.000 0.193 82 E C 2.133 178.712 176.600 -0.034 0.000 0.989 82 E CA 1.557 57.940 56.400 -0.028 0.000 0.800 82 E CB -1.091 28.592 29.700 -0.028 0.000 0.746 82 E HN 0.128 nan 8.360 nan 0.000 0.452 83 A N 0.426 123.220 122.820 -0.043 0.000 1.877 83 A HA -0.210 4.110 4.320 0.001 0.000 0.216 83 A C 2.375 179.930 177.584 -0.048 0.000 1.186 83 A CA 2.114 54.120 52.037 -0.052 0.000 0.620 83 A CB -1.054 17.905 19.000 -0.068 0.000 0.822 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 T N -0.793 113.735 114.554 -0.043 0.000 2.737 84 T HA -0.143 4.207 4.350 0.001 0.000 0.265 84 T C 2.062 176.746 174.700 -0.027 0.000 1.038 84 T CA 1.426 63.504 62.100 -0.036 0.000 1.144 84 T CB -0.262 68.588 68.868 -0.029 0.000 0.866 84 T HN 0.541 nan 8.240 nan 0.000 0.434 85 R N 1.131 121.616 120.500 -0.024 0.000 2.117 85 R HA -0.142 4.199 4.340 0.001 0.000 0.243 85 R C 2.180 178.468 176.300 -0.020 0.000 1.143 85 R CA 1.607 57.695 56.100 -0.020 0.000 0.968 85 R CB -0.165 30.124 30.300 -0.018 0.000 0.863 85 R HN 0.520 nan 8.270 nan 0.000 0.444 86 E N -0.064 120.122 120.200 -0.024 0.000 2.265 86 E HA -0.169 4.181 4.350 0.001 0.000 0.196 86 E C 1.479 178.065 176.600 -0.023 0.000 0.996 86 E CA 0.938 57.324 56.400 -0.024 0.000 0.832 86 E CB 0.079 29.762 29.700 -0.029 0.000 0.756 86 E HN 0.432 nan 8.360 nan 0.000 0.491 87 L N 0.463 121.671 121.223 -0.024 0.000 2.640 87 L HA 0.196 4.537 4.340 0.001 0.000 0.230 87 L C 0.415 177.277 176.870 -0.013 0.000 1.123 87 L CA -0.250 54.578 54.840 -0.020 0.000 0.900 87 L CB 0.292 42.335 42.059 -0.027 0.000 1.146 87 L HN -0.003 nan 8.230 nan 0.000 0.484 88 L N 0.420 121.636 121.223 -0.012 0.000 2.326 88 L HA 0.152 4.492 4.340 0.001 0.000 0.278 88 L C 0.828 177.694 176.870 -0.006 0.000 1.092 88 L CA -0.367 54.468 54.840 -0.008 0.000 0.810 88 L CB 1.032 43.085 42.059 -0.009 0.000 1.153 88 L HN 0.040 nan 8.230 nan 0.000 0.439 89 D N 1.782 122.180 120.400 -0.004 0.000 2.162 89 D HA -0.004 4.637 4.640 0.001 0.000 0.203 89 D C 0.542 176.839 176.300 -0.004 0.000 0.967 89 D CA 0.979 54.978 54.000 -0.003 0.000 0.840 89 D CB 0.403 41.203 40.800 -0.000 0.000 0.972 89 D HN 0.551 nan 8.370 nan 0.000 0.482 90 R N -0.270 120.228 120.500 -0.004 0.000 2.692 90 R HA 0.517 4.858 4.340 0.001 0.000 0.269 90 R C -1.115 175.181 176.300 -0.007 0.000 1.030 90 R CA -0.771 55.326 56.100 -0.005 0.000 0.882 90 R CB 1.699 31.997 30.300 -0.004 0.000 1.250 90 R HN -0.259 nan 8.270 nan 0.000 0.465 91 E N 0.761 120.957 120.200 -0.007 0.000 2.232 91 E HA 0.440 4.791 4.350 0.001 0.000 0.265 91 E C -0.869 175.726 176.600 -0.008 0.000 1.001 91 E CA -1.270 55.125 56.400 -0.008 0.000 0.870 91 E CB 2.546 32.241 29.700 -0.008 0.000 1.175 91 E HN 0.296 nan 8.360 nan 0.000 0.407 92 V N 3.452 123.360 119.914 -0.010 0.000 2.313 92 V HA 0.117 4.238 4.120 0.001 0.000 0.262 92 V C -1.650 174.439 176.094 -0.009 0.000 1.011 92 V CA -1.076 61.218 62.300 -0.009 0.000 0.858 92 V CB 0.748 32.563 31.823 -0.013 0.000 1.104 92 V HN 0.618 nan 8.190 nan 0.000 0.456 93 P HA -0.182 nan 4.420 nan 0.000 0.217 93 P C 1.730 179.026 177.300 -0.006 0.000 1.148 93 P CA 1.799 64.895 63.100 -0.006 0.000 0.828 93 P CB 0.335 32.032 31.700 -0.004 0.000 0.783 94 G N 0.439 109.237 108.800 -0.004 0.000 2.442 94 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 94 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 94 G C 1.696 176.592 174.900 -0.007 0.000 1.141 94 G CA 0.560 45.658 45.100 -0.003 0.000 0.763 94 G HN 0.267 nan 8.290 nan 0.000 0.554 95 L N 0.324 121.541 121.223 -0.010 0.000 2.179 95 L HA 0.081 4.421 4.340 0.001 0.000 0.208 95 L C 3.341 180.202 176.870 -0.016 0.000 1.096 95 L CA 0.738 55.568 54.840 -0.016 0.000 0.779 95 L CB -0.316 41.729 42.059 -0.023 0.000 0.922 95 L HN 0.293 nan 8.230 nan 0.000 0.443 96 A N 0.247 123.059 122.820 -0.013 0.000 1.930 96 A HA -0.195 4.125 4.320 0.001 0.000 0.217 96 A C 2.142 179.720 177.584 -0.010 0.000 1.175 96 A CA 1.483 53.512 52.037 -0.012 0.000 0.627 96 A CB -0.322 18.672 19.000 -0.011 0.000 0.815 96 A HN 0.441 nan 8.150 nan 0.000 0.443 97 E N -0.029 120.166 120.200 -0.009 0.000 2.072 97 E HA -0.110 4.241 4.350 0.001 0.000 0.191 97 E C 1.914 178.510 176.600 -0.008 0.000 0.985 97 E CA 1.021 57.417 56.400 -0.007 0.000 0.801 97 E CB -0.299 29.398 29.700 -0.005 0.000 0.750 97 E HN 0.598 nan 8.360 nan 0.000 0.452 98 L N 0.402 121.619 121.223 -0.009 0.000 2.042 98 L HA -0.195 4.146 4.340 0.001 0.000 0.210 98 L C 2.544 179.406 176.870 -0.012 0.000 1.076 98 L CA 1.093 55.927 54.840 -0.010 0.000 0.749 98 L CB -0.321 41.730 42.059 -0.013 0.000 0.893 98 L HN 0.243 nan 8.230 nan 0.000 0.432 99 M N -1.104 118.487 119.600 -0.014 0.000 2.374 99 M HA -0.157 4.324 4.480 0.001 0.000 0.264 99 M C 1.837 178.131 176.300 -0.011 0.000 1.067 99 M CA 1.362 56.653 55.300 -0.015 0.000 1.103 99 M CB -0.256 32.334 32.600 -0.017 0.000 1.402 99 M HN 0.154 nan 8.290 nan 0.000 0.444 100 R N 0.423 120.918 120.500 -0.009 0.000 2.310 100 R HA 0.209 4.549 4.340 0.001 0.000 0.202 100 R C 0.375 176.671 176.300 -0.006 0.000 0.933 100 R CA -0.023 56.073 56.100 -0.007 0.000 1.054 100 R CB 0.041 30.337 30.300 -0.006 0.000 0.985 100 R HN 0.384 nan 8.270 nan 0.000 0.489 101 L N 0.724 121.943 121.223 -0.007 0.000 3.678 101 L HA -0.202 4.139 4.340 0.001 0.000 0.425 101 L C -0.308 176.560 176.870 -0.004 0.000 1.240 101 L CA -0.039 54.797 54.840 -0.006 0.000 0.876 101 L CB -1.924 40.132 42.059 -0.005 0.000 1.766 101 L HN -0.071 nan 8.230 nan 0.000 0.917 102 V N 0.512 120.424 119.914 -0.004 0.000 2.540 102 V HA 0.348 4.468 4.120 0.001 0.000 0.297 102 V C 1.557 177.650 176.094 -0.002 0.000 1.024 102 V CA 1.502 63.800 62.300 -0.003 0.000 1.105 102 V CB 0.944 32.766 31.823 -0.003 0.000 0.938 102 V HN 0.792 nan 8.190 nan 0.000 0.482 103 G N 3.747 112.546 108.800 -0.002 0.000 2.316 103 G HA2 -0.166 3.795 3.960 0.001 0.000 0.203 103 G HA3 -0.166 3.795 3.960 0.001 0.000 0.203 103 G C 0.100 174.999 174.900 -0.001 0.000 0.999 103 G CA -0.324 44.776 45.100 -0.001 0.000 0.649 103 G HN 0.545 nan 8.290 nan 0.000 0.489 104 L N 0.916 122.138 121.223 -0.001 0.000 2.514 104 L HA 0.221 4.561 4.340 0.001 0.000 0.280 104 L C 2.073 178.942 176.870 -0.001 0.000 1.223 104 L CA 0.213 55.052 54.840 -0.001 0.000 0.864 104 L CB 0.499 42.557 42.059 -0.001 0.000 1.118 104 L HN 0.316 nan 8.230 nan 0.000 0.494 105 R N 1.685 122.185 120.500 -0.000 0.000 2.115 105 R HA -0.088 4.252 4.340 0.001 0.000 0.226 105 R C 0.537 176.837 176.300 -0.000 0.000 1.100 105 R CA 0.960 57.060 56.100 -0.000 0.000 0.980 105 R CB 0.164 30.464 30.300 0.000 0.000 0.875 105 R HN 0.392 nan 8.270 nan 0.000 0.445 106 K N 0.840 121.240 120.400 -0.000 0.000 2.267 106 K HA 0.099 4.419 4.320 0.001 0.000 0.282 106 K C -1.170 175.429 176.600 -0.001 0.000 1.078 106 K CA -0.138 56.148 56.287 -0.001 0.000 0.903 106 K CB 1.365 33.864 32.500 -0.000 0.000 1.111 106 K HN -0.121 nan 8.250 nan 0.000 0.475 107 T N 7.677 122.230 114.554 -0.001 0.000 2.750 107 T HA 0.022 4.372 4.350 0.001 0.000 0.277 107 T C -2.057 172.642 174.700 -0.001 0.000 0.996 107 T CA -0.457 61.643 62.100 -0.001 0.000 1.195 107 T CB -0.096 68.771 68.868 -0.001 0.000 0.963 107 T HN 0.552 nan 8.240 nan 0.000 0.516 108 P HA 0.312 nan 4.420 nan 0.000 0.286 108 P C 0.757 178.056 177.300 -0.002 0.000 1.261 108 P CA -0.783 62.316 63.100 -0.002 0.000 0.821 108 P CB 0.990 32.689 31.700 -0.002 0.000 1.013 109 M N 1.544 121.143 119.600 -0.001 0.000 2.460 109 M HA -0.072 4.408 4.480 0.001 0.000 0.263 109 M C 1.872 178.171 176.300 -0.002 0.000 1.071 109 M CA 1.036 56.336 55.300 -0.001 0.000 1.096 109 M CB -1.576 31.024 32.600 -0.000 0.000 1.408 109 M HN 0.508 nan 8.290 nan 0.000 0.463 110 A N 0.149 122.968 122.820 -0.002 0.000 2.076 110 A HA -0.009 4.312 4.320 0.001 0.000 0.220 110 A C 2.324 179.905 177.584 -0.004 0.000 1.160 110 A CA 1.656 53.691 52.037 -0.003 0.000 0.653 110 A CB -0.648 18.349 19.000 -0.004 0.000 0.801 110 A HN 0.485 nan 8.150 nan 0.000 0.455 111 A N -0.417 122.401 122.820 -0.003 0.000 2.125 111 A HA 0.062 4.383 4.320 0.001 0.000 0.219 111 A C 1.820 179.401 177.584 -0.004 0.000 1.156 111 A CA 1.115 53.150 52.037 -0.003 0.000 0.671 111 A CB -0.460 18.538 19.000 -0.003 0.000 0.794 111 A HN 0.493 nan 8.150 nan 0.000 0.459 112 L N -0.272 120.949 121.223 -0.003 0.000 2.599 112 L HA 0.070 4.410 4.340 0.001 0.000 0.230 112 L C 1.116 177.984 176.870 -0.004 0.000 1.141 112 L CA -0.021 54.817 54.840 -0.003 0.000 0.877 112 L CB -0.137 41.921 42.059 -0.002 0.000 1.009 112 L HN 0.329 nan 8.230 nan 0.000 0.447 113 S N 0.420 116.118 115.700 -0.004 0.000 2.499 113 S HA 0.225 4.695 4.470 0.001 0.000 0.275 113 S C 1.023 175.619 174.600 -0.006 0.000 1.257 113 S CA -0.517 57.680 58.200 -0.005 0.000 1.050 113 S CB 0.661 63.858 63.200 -0.005 0.000 0.937 113 S HN 0.280 nan 8.310 nan 0.000 0.490 114 R N 3.306 123.801 120.500 -0.008 0.000 2.388 114 R HA 0.188 4.528 4.340 0.001 0.000 0.247 114 R C 1.210 177.504 176.300 -0.010 0.000 0.931 114 R CA -0.034 56.060 56.100 -0.009 0.000 1.082 114 R CB -0.002 30.292 30.300 -0.010 0.000 1.135 114 R HN 0.680 nan 8.270 nan 0.000 0.525 115 G N 1.201 109.995 108.800 -0.010 0.000 2.414 115 G HA2 0.209 4.169 3.960 0.001 0.000 0.236 115 G HA3 0.209 4.169 3.960 0.001 0.000 0.236 115 G C 0.323 175.216 174.900 -0.012 0.000 1.293 115 G CA -0.256 44.837 45.100 -0.011 0.000 0.869 115 G HN 0.091 nan 8.290 nan 0.000 0.556 116 V N -0.132 119.774 119.914 -0.013 0.000 3.177 116 V HA 0.985 5.106 4.120 0.001 0.000 0.319 116 V C 0.212 176.298 176.094 -0.013 0.000 1.125 116 V CA -0.724 61.569 62.300 -0.013 0.000 1.029 116 V CB 1.629 33.444 31.823 -0.013 0.000 1.119 116 V HN 1.566 nan 8.190 nan 0.000 0.452 117 A N -0.110 122.702 122.820 -0.014 0.000 2.455 117 A HA 1.041 5.362 4.320 0.001 0.000 0.300 117 A C -0.109 177.467 177.584 -0.014 0.000 1.040 117 A CA 0.050 52.077 52.037 -0.016 0.000 0.697 117 A CB 1.423 20.412 19.000 -0.019 0.000 1.265 117 A HN 2.284 nan 8.150 nan 0.000 0.407 118 G N -0.658 108.134 108.800 -0.014 0.000 2.488 118 G HA2 0.594 4.554 3.960 0.001 0.000 0.301 118 G HA3 0.594 4.554 3.960 0.001 0.000 0.301 118 G C -1.861 173.033 174.900 -0.011 0.000 1.339 118 G CA -0.222 44.871 45.100 -0.012 0.000 0.803 118 G HN 1.236 nan 8.290 nan 0.000 0.482 119 V N 0.235 120.144 119.914 -0.009 0.000 2.680 119 V HA 0.779 4.899 4.120 0.001 0.000 0.309 119 V C -0.052 176.042 176.094 0.001 0.000 1.052 119 V CA -0.815 61.482 62.300 -0.005 0.000 0.908 119 V CB 1.821 33.639 31.823 -0.008 0.000 1.001 119 V HN 0.808 nan 8.190 nan 0.000 0.431 120 R N 2.393 122.897 120.500 0.008 0.000 2.473 120 R HA 0.577 4.918 4.340 0.001 0.000 0.303 120 R C 0.750 177.060 176.300 0.017 0.000 1.002 120 R CA 0.619 56.726 56.100 0.011 0.000 0.884 120 R CB 1.204 31.512 30.300 0.014 0.000 1.173 120 R HN 1.087 nan 8.270 nan 0.000 0.464 121 G N 4.053 112.862 108.800 0.014 0.000 2.677 121 G HA2 -0.367 3.593 3.960 0.001 0.000 0.321 121 G HA3 -0.367 3.593 3.960 0.001 0.000 0.321 121 G C 0.250 175.162 174.900 0.019 0.000 1.181 121 G CA 0.337 45.448 45.100 0.018 0.000 0.965 121 G HN 0.605 nan 8.290 nan 0.000 0.548 122 R N 0.976 121.492 120.500 0.027 0.000 2.659 122 R HA 0.344 4.685 4.340 0.001 0.000 0.418 122 R C -0.528 175.791 176.300 0.031 0.000 1.076 122 R CA 0.222 56.339 56.100 0.028 0.000 1.093 122 R CB 0.967 31.290 30.300 0.038 0.000 1.400 122 R HN 0.358 nan 8.270 nan 0.000 0.583 123 T N 1.667 116.239 114.554 0.029 0.000 2.792 123 T HA 0.292 4.643 4.350 0.001 0.000 0.280 123 T C -0.745 173.963 174.700 0.013 0.000 0.990 123 T CA -0.505 61.614 62.100 0.033 0.000 0.960 123 T CB 1.874 70.777 68.868 0.059 0.000 0.939 123 T HN -0.002 nan 8.240 nan 0.000 0.439 124 L N 5.110 126.329 121.223 -0.008 0.000 2.305 124 L HA 0.625 4.965 4.340 0.001 0.000 0.281 124 L C -1.008 175.858 176.870 -0.005 0.000 1.085 124 L CA -0.208 54.617 54.840 -0.025 0.000 0.813 124 L CB 0.197 42.215 42.059 -0.067 0.000 1.157 124 L HN 0.600 nan 8.230 nan 0.000 0.436 125 I N 5.937 126.506 120.570 -0.002 0.000 2.436 125 I HA 0.365 4.536 4.170 0.001 0.000 0.289 125 I C -1.212 174.903 176.117 -0.004 0.000 1.010 125 I CA -0.745 60.562 61.300 0.011 0.000 1.098 125 I CB 1.789 39.800 38.000 0.019 0.000 1.266 125 I HN 0.366 nan 8.210 nan 0.000 0.434 126 L N 6.067 127.287 121.223 -0.004 0.000 2.362 126 L HA 0.450 4.791 4.340 0.001 0.000 0.275 126 L C -0.427 176.440 176.870 -0.005 0.000 0.998 126 L CA -0.538 54.294 54.840 -0.014 0.000 0.820 126 L CB 1.649 43.689 42.059 -0.032 0.000 1.270 126 L HN 0.428 nan 8.230 nan 0.000 0.415 127 N N 4.406 123.101 118.700 -0.008 0.000 2.500 127 N HA 0.434 5.174 4.740 0.001 0.000 0.236 127 N C -0.646 174.861 175.510 -0.005 0.000 1.022 127 N CA -0.218 52.829 53.050 -0.005 0.000 0.935 127 N CB 1.024 39.505 38.487 -0.009 0.000 1.147 127 N HN 0.451 nan 8.380 nan 0.000 0.512 128 L N 2.651 123.874 121.223 0.000 0.000 2.421 128 L HA 0.480 4.820 4.340 0.001 0.000 0.263 128 L C -1.874 174.999 176.870 0.005 0.000 1.122 128 L CA -1.808 53.032 54.840 -0.001 0.000 0.804 128 L CB 0.653 42.712 42.059 0.001 0.000 1.150 128 L HN 0.145 nan 8.230 nan 0.000 0.457 129 P HA 0.030 nan 4.420 nan 0.000 0.272 129 P C 0.405 177.714 177.300 0.015 0.000 1.240 129 P CA -0.069 63.034 63.100 0.006 0.000 0.791 129 P CB 0.645 32.347 31.700 0.003 0.000 0.978 130 G N 0.162 108.972 108.800 0.018 0.000 2.511 130 G HA2 -0.063 3.897 3.960 0.001 0.000 0.217 130 G HA3 -0.063 3.897 3.960 0.001 0.000 0.217 130 G C 0.424 175.344 174.900 0.032 0.000 1.133 130 G CA 0.281 45.398 45.100 0.029 0.000 0.792 130 G HN 0.626 nan 8.290 nan 0.000 0.539 131 S N 0.511 116.224 115.700 0.022 0.000 2.592 131 S HA 0.337 4.808 4.470 0.001 0.000 0.271 131 S C -1.460 173.151 174.600 0.017 0.000 1.326 131 S CA -0.978 57.234 58.200 0.020 0.000 1.024 131 S CB 2.085 65.293 63.200 0.013 0.000 0.921 131 S HN -0.091 nan 8.310 nan 0.000 0.527 132 P HA -0.134 nan 4.420 nan 0.000 0.214 132 P C 1.522 178.821 177.300 -0.002 0.000 1.163 132 P CA 1.279 64.382 63.100 0.005 0.000 0.883 132 P CB 0.053 31.752 31.700 -0.001 0.000 0.788 133 K N -0.372 120.027 120.400 -0.002 0.000 2.026 133 K HA -0.117 4.204 4.320 0.001 0.000 0.208 133 K C 2.208 178.805 176.600 -0.004 0.000 1.048 133 K CA 1.979 58.264 56.287 -0.004 0.000 0.929 133 K CB -1.125 31.374 32.500 -0.002 0.000 0.713 133 K HN 0.065 nan 8.250 nan 0.000 0.439 134 G N 0.555 109.355 108.800 -0.000 0.000 2.433 134 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 134 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 134 G C 1.631 176.529 174.900 -0.003 0.000 1.186 134 G CA 1.099 46.198 45.100 -0.001 0.000 0.779 134 G HN 0.468 nan 8.290 nan 0.000 0.543 135 A N 0.626 123.446 122.820 0.000 0.000 1.908 135 A HA -0.090 4.231 4.320 0.001 0.000 0.218 135 A C 2.327 179.902 177.584 -0.014 0.000 1.181 135 A CA 2.062 54.097 52.037 -0.002 0.000 0.627 135 A CB -0.508 18.498 19.000 0.009 0.000 0.818 135 A HN 0.407 nan 8.150 nan 0.000 0.445 136 R N -0.133 120.358 120.500 -0.015 0.000 2.070 136 R HA -0.171 4.169 4.340 0.001 0.000 0.232 136 R C 2.088 178.376 176.300 -0.021 0.000 1.138 136 R CA 1.882 57.969 56.100 -0.022 0.000 0.936 136 R CB -0.394 29.895 30.300 -0.020 0.000 0.839 136 R HN 0.668 nan 8.270 nan 0.000 0.429 137 E N -0.036 120.155 120.200 -0.015 0.000 2.085 137 E HA -0.152 4.198 4.350 0.001 0.000 0.194 137 E C 2.097 178.688 176.600 -0.016 0.000 0.994 137 E CA 1.609 58.001 56.400 -0.013 0.000 0.801 137 E CB -0.017 29.677 29.700 -0.009 0.000 0.743 137 E HN 0.337 nan 8.360 nan 0.000 0.453 138 S N 0.980 116.670 115.700 -0.017 0.000 2.383 138 S HA -0.122 4.348 4.470 0.001 0.000 0.227 138 S C 1.884 176.466 174.600 -0.030 0.000 1.026 138 S CA 0.600 58.789 58.200 -0.020 0.000 0.981 138 S CB -0.127 63.063 63.200 -0.017 0.000 0.818 138 S HN 0.119 nan 8.310 nan 0.000 0.472 139 L N 2.094 123.294 121.223 -0.038 0.000 2.109 139 L HA 0.053 4.394 4.340 0.001 0.000 0.207 139 L C 2.102 178.939 176.870 -0.055 0.000 1.086 139 L CA 1.702 56.506 54.840 -0.059 0.000 0.760 139 L CB -0.634 41.380 42.059 -0.075 0.000 0.910 139 L HN 0.097 nan 8.230 nan 0.000 0.437 140 E N -0.157 120.020 120.200 -0.037 0.000 2.204 140 E HA -0.144 4.207 4.350 0.001 0.000 0.195 140 E C 2.125 178.713 176.600 -0.020 0.000 0.990 140 E CA 1.094 57.479 56.400 -0.025 0.000 0.821 140 E CB -0.192 29.499 29.700 -0.015 0.000 0.750 140 E HN 0.609 nan 8.360 nan 0.000 0.477 141 A N 1.024 123.831 122.820 -0.021 0.000 1.969 141 A HA -0.115 4.206 4.320 0.001 0.000 0.218 141 A C 2.410 179.982 177.584 -0.020 0.000 1.169 141 A CA 1.598 53.625 52.037 -0.016 0.000 0.635 141 A CB -0.332 18.659 19.000 -0.015 0.000 0.810 141 A HN 0.208 nan 8.150 nan 0.000 0.445 142 V N -3.369 116.527 119.914 -0.030 0.000 3.307 142 V HA 0.079 4.199 4.120 0.001 0.000 0.253 142 V C 2.057 178.128 176.094 -0.037 0.000 1.149 142 V CA 0.892 63.171 62.300 -0.035 0.000 1.112 142 V CB -0.644 31.151 31.823 -0.047 0.000 0.777 142 V HN 0.233 nan 8.190 nan 0.000 0.464 143 L N 1.706 122.907 121.223 -0.037 0.000 2.021 143 L HA -0.063 4.278 4.340 0.001 0.000 0.215 143 L C 0.072 176.935 176.870 -0.011 0.000 1.074 143 L CA 2.721 57.550 54.840 -0.019 0.000 0.760 143 L CB -1.747 40.309 42.059 -0.005 0.000 0.889 143 L HN 0.285 nan 8.230 nan 0.000 0.433 144 P HA -0.144 nan 4.420 nan 0.000 0.217 144 P C 1.479 178.765 177.300 -0.023 0.000 1.148 144 P CA 1.994 65.088 63.100 -0.009 0.000 0.828 144 P CB -0.097 31.604 31.700 0.002 0.000 0.783 145 V N -5.405 114.495 119.914 -0.022 0.000 3.578 145 V HA 0.157 4.278 4.120 0.001 0.000 0.290 145 V C 1.761 177.835 176.094 -0.033 0.000 1.376 145 V CA 0.076 62.372 62.300 -0.007 0.000 1.083 145 V CB -0.914 30.916 31.823 0.013 0.000 0.911 145 V HN -0.089 nan 8.190 nan 0.000 0.433 146 L N 1.623 122.808 121.223 -0.063 0.000 1.989 146 L HA 0.085 4.425 4.340 0.001 0.000 0.211 146 L C 0.035 176.793 176.870 -0.187 0.000 1.071 146 L CA 2.614 57.404 54.840 -0.084 0.000 0.749 146 L CB -1.601 40.448 42.059 -0.017 0.000 0.890 146 L HN 0.260 nan 8.230 nan 0.000 0.431 147 P HA -0.204 nan 4.420 nan 0.000 0.215 147 P C 1.350 178.425 177.300 -0.374 0.000 1.157 147 P CA 1.697 64.417 63.100 -0.633 0.000 0.874 147 P CB -0.090 30.669 31.700 -1.568 0.000 0.790 148 H N -0.340 118.587 119.070 -0.239 0.000 2.387 148 H HA -0.024 4.533 4.556 0.001 0.000 0.299 148 H C 1.805 177.113 175.328 -0.034 0.000 1.090 148 H CA 1.795 57.848 56.048 0.009 0.000 1.332 148 H CB -0.721 29.079 29.762 0.064 0.000 1.386 148 H HN -0.046 nan 8.280 nan 0.000 0.516 149 A N 0.427 123.189 122.820 -0.097 0.000 1.902 149 A HA -0.106 4.214 4.320 0.001 0.000 0.217 149 A C 2.496 179.949 177.584 -0.220 0.000 1.181 149 A CA 1.530 53.482 52.037 -0.141 0.000 0.623 149 A CB -0.869 18.076 19.000 -0.091 0.000 0.818 149 A HN 0.471 nan 8.150 nan 0.000 0.443 150 L N 0.470 121.484 121.223 -0.347 0.000 2.083 150 L HA -0.187 4.153 4.340 0.001 0.000 0.209 150 L C 3.050 179.743 176.870 -0.296 0.000 1.083 150 L CA 1.532 56.054 54.840 -0.531 0.000 0.752 150 L CB -0.475 40.794 42.059 -1.318 0.000 0.899 150 L HN 0.629 nan 8.230 nan 0.000 0.433 151 S N -0.288 115.344 115.700 -0.114 0.000 2.368 151 S HA -0.163 4.308 4.470 0.001 0.000 0.225 151 S C 1.985 176.585 174.600 -0.001 0.000 1.030 151 S CA 0.771 59.054 58.200 0.138 0.000 0.999 151 S CB -0.488 62.847 63.200 0.225 0.000 0.844 151 S HN 0.223 nan 8.310 nan 0.000 0.459 152 L N 1.246 122.386 121.223 -0.138 0.000 2.093 152 L HA 0.068 4.408 4.340 0.001 0.000 0.208 152 L C 2.645 179.482 176.870 -0.056 0.000 1.085 152 L CA 1.146 55.915 54.840 -0.117 0.000 0.755 152 L CB -1.186 40.767 42.059 -0.178 0.000 0.904 152 L HN 0.314 nan 8.230 nan 0.000 0.435 153 V N -0.568 119.308 119.914 -0.064 0.000 2.407 153 V HA -0.175 3.945 4.120 0.001 0.000 0.245 153 V C 2.619 178.714 176.094 0.002 0.000 1.041 153 V CA 1.893 64.172 62.300 -0.035 0.000 1.040 153 V CB -0.656 31.134 31.823 -0.056 0.000 0.671 153 V HN 0.576 nan 8.190 nan 0.000 0.455 154 T N -2.716 111.855 114.554 0.027 0.000 2.976 154 T HA 0.254 4.605 4.350 0.001 0.000 0.257 154 T C 1.604 176.363 174.700 0.098 0.000 1.051 154 T CA 1.148 63.301 62.100 0.088 0.000 1.141 154 T CB 0.415 69.392 68.868 0.183 0.000 0.881 154 T HN 1.081 nan 8.240 nan 0.000 0.461 155 G N 1.418 110.283 108.800 0.108 0.000 2.130 155 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 155 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 155 G C -0.220 174.750 174.900 0.117 0.000 0.999 155 G CA -0.023 45.131 45.100 0.090 0.000 0.686 155 G HN 0.722 nan 8.290 nan 0.000 0.515 156 K N 0.406 120.929 120.400 0.205 0.000 2.203 156 K HA 0.594 4.914 4.320 0.001 0.000 0.251 156 K C -2.653 174.056 176.600 0.182 0.000 0.944 156 K CA -2.037 54.343 56.287 0.155 0.000 0.829 156 K CB 2.226 34.800 32.500 0.124 0.000 1.125 156 K HN 0.018 nan 8.250 nan 0.000 0.430 157 P HA 0.200 nan 4.420 nan 0.000 0.278 157 P C -0.236 177.046 177.300 -0.030 0.000 1.258 157 P CA -0.466 62.663 63.100 0.047 0.000 0.811 157 P CB 0.465 32.137 31.700 -0.047 0.000 1.063 158 W N -0.512 120.714 121.300 -0.124 0.000 4.853 158 W HA 0.355 5.016 4.660 0.000 0.000 0.186 158 W C 0.192 176.645 176.519 -0.111 0.000 1.039 158 W CA 0.085 57.309 57.345 -0.201 0.000 1.894 158 W CB -1.190 28.238 29.460 -0.054 0.000 0.673 158 W HN 0.127 nan 8.180 nan 0.000 1.004 159 K N 0.000 119.548 120.400 -1.420 0.000 2.780 159 K HA 0.000 4.320 4.320 0.001 0.000 0.191 159 K CA 0.000 55.522 56.287 -1.275 0.000 0.838 159 K CB 0.000 31.585 32.500 -1.525 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543