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 2qjw_1_C DATA FIRST_RESID 3 DATA SEQUENCE RGHCILAHGF ESGPDALKVT ALAEVAERLG WTHERPDFTD LDARRDLGQL DATA SEQUENCE GDVRGRLQRL LEIARAATEK GPVVLAGSSL GSYIAAQVSL QVPTRALFLX DATA SEQUENCE VPPTKXGPLP ALDAAAVPIS IVHAWHDELI PAADVIAWAQ ARSARLLLVD DATA SEQUENCE DGHRLGAHVQ AASRAFAELL QSL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 175.624 176.300 -1.127 0.000 0.893 3 R CA 0.000 55.530 56.100 -0.951 0.000 0.921 3 R CB 0.000 29.363 30.300 -1.562 0.000 0.687 4 G N -0.534 107.620 108.800 -1.076 0.000 2.344 4 G HA2 0.333 4.294 3.960 0.002 0.000 0.282 4 G HA3 0.333 4.294 3.960 0.002 0.000 0.282 4 G C -2.027 172.971 174.900 0.164 0.000 1.281 4 G CA -0.193 44.669 45.100 -0.397 0.000 0.877 4 G HN 0.480 nan 8.290 nan 0.000 0.494 5 H N -1.414 117.854 119.070 0.331 0.000 2.538 5 H HA 0.699 5.256 4.556 0.002 0.000 0.353 5 H C -0.716 174.869 175.328 0.427 0.000 1.109 5 H CA -0.476 55.779 56.048 0.345 0.000 1.192 5 H CB 1.627 31.494 29.762 0.176 0.000 1.555 5 H HN 0.652 nan 8.280 nan 0.000 0.518 6 C N 6.380 125.645 119.300 -0.058 0.000 2.329 6 C HA 0.501 4.962 4.460 0.002 0.000 0.329 6 C C -0.008 174.852 174.990 -0.217 0.000 1.275 6 C CA -0.816 58.182 59.018 -0.032 0.000 1.726 6 C CB -0.690 27.114 27.740 0.108 0.000 2.291 6 C HN 0.658 nan 8.230 nan 0.000 0.514 7 I N 4.182 124.729 120.570 -0.038 0.000 2.362 7 I HA 0.405 4.576 4.170 0.002 0.000 0.289 7 I C -0.602 175.545 176.117 0.050 0.000 0.994 7 I CA -0.155 61.158 61.300 0.022 0.000 1.158 7 I CB 0.851 38.918 38.000 0.112 0.000 1.315 7 I HN 0.423 nan 8.210 nan 0.000 0.451 8 L N 6.606 127.860 121.223 0.052 0.000 2.294 8 L HA 0.678 5.019 4.340 0.002 0.000 0.283 8 L C 0.125 177.061 176.870 0.109 0.000 1.015 8 L CA -0.591 54.266 54.840 0.030 0.000 0.831 8 L CB 1.494 43.541 42.059 -0.021 0.000 1.217 8 L HN 0.636 nan 8.230 nan 0.000 0.420 9 A N 2.028 124.914 122.820 0.110 0.000 2.253 9 A HA 0.513 4.834 4.320 0.002 0.000 0.316 9 A C -0.155 177.487 177.584 0.097 0.000 1.327 9 A CA -0.556 51.583 52.037 0.169 0.000 0.917 9 A CB -0.248 18.772 19.000 0.033 0.000 1.162 9 A HN 0.849 nan 8.150 nan 0.000 0.535 10 H N 1.313 120.506 119.070 0.205 0.000 2.836 10 H HA 0.501 5.058 4.556 0.002 0.000 0.368 10 H C 0.756 176.142 175.328 0.098 0.000 1.164 10 H CA 0.100 56.224 56.048 0.127 0.000 1.425 10 H CB 0.419 30.261 29.762 0.133 0.000 1.414 10 H HN 0.553 nan 8.280 nan 0.000 0.614 11 G N 0.584 109.542 108.800 0.264 0.000 2.553 11 G HA2 0.184 4.146 3.960 0.002 0.000 0.278 11 G HA3 0.184 4.146 3.960 0.002 0.000 0.278 11 G C -0.913 174.200 174.900 0.354 0.000 1.349 11 G CA -0.821 44.412 45.100 0.223 0.000 1.037 11 G HN 0.700 nan 8.290 nan 0.000 0.508 12 F N 0.790 120.819 119.950 0.131 0.000 2.571 12 F HA 0.141 4.669 4.527 0.002 0.000 0.390 12 F C 1.462 177.341 175.800 0.132 0.000 1.043 12 F CA 0.811 58.881 58.000 0.116 0.000 1.164 12 F CB -0.121 38.911 39.000 0.054 0.000 1.049 12 F HN 0.880 nan 8.300 nan 0.000 0.552 13 E N 0.961 120.893 120.200 -0.446 0.000 3.870 13 E HA -0.335 4.016 4.350 0.002 0.000 0.329 13 E C 1.636 178.105 176.600 -0.218 0.000 0.702 13 E CA 1.119 57.262 56.400 -0.427 0.000 1.174 13 E CB -1.347 27.968 29.700 -0.642 0.000 1.619 13 E HN 0.713 nan 8.360 nan 0.000 0.441 14 S N 0.080 115.703 115.700 -0.129 0.000 2.406 14 S HA 0.197 4.668 4.470 0.002 0.000 0.228 14 S C 1.232 175.618 174.600 -0.357 0.000 1.020 14 S CA 0.955 59.057 58.200 -0.164 0.000 0.965 14 S CB 0.283 63.465 63.200 -0.031 0.000 0.798 14 S HN 1.072 nan 8.310 nan 0.000 0.488 15 G N 1.685 109.942 108.800 -0.905 0.000 2.746 15 G HA2 -0.090 3.872 3.960 0.002 0.000 0.685 15 G HA3 -0.090 3.872 3.960 0.002 0.000 0.685 15 G C -2.256 172.284 174.900 -0.600 0.000 1.350 15 G CA -0.378 44.167 45.100 -0.926 0.000 0.837 15 G HN 0.198 nan 8.290 nan 0.000 0.564 16 P HA 0.089 nan 4.420 nan 0.000 0.230 16 P C 0.502 177.797 177.300 -0.008 0.000 1.158 16 P CA 1.262 64.371 63.100 0.015 0.000 0.769 16 P CB 0.193 31.917 31.700 0.040 0.000 0.807 17 D N -0.327 120.039 120.400 -0.055 0.000 2.342 17 D HA 0.184 4.826 4.640 0.002 0.000 0.221 17 D C 0.836 177.114 176.300 -0.037 0.000 1.101 17 D CA -0.074 53.906 54.000 -0.033 0.000 0.837 17 D CB 0.188 40.967 40.800 -0.035 0.000 0.938 17 D HN 0.088 nan 8.370 nan 0.000 0.508 18 A N 0.506 123.299 122.820 -0.046 0.000 2.507 18 A HA 0.064 4.386 4.320 0.002 0.000 0.235 18 A C 1.602 179.178 177.584 -0.013 0.000 1.070 18 A CA -0.145 51.873 52.037 -0.030 0.000 0.768 18 A CB 0.373 19.365 19.000 -0.013 0.000 1.011 18 A HN 0.188 nan 8.150 nan 0.000 0.502 19 L N 0.911 122.126 121.223 -0.013 0.000 2.012 19 L HA -0.212 4.129 4.340 0.002 0.000 0.210 19 L C 2.510 179.372 176.870 -0.014 0.000 1.073 19 L CA 1.999 56.832 54.840 -0.013 0.000 0.748 19 L CB -0.461 41.591 42.059 -0.011 0.000 0.891 19 L HN 0.820 nan 8.230 nan 0.000 0.431 20 K N -0.237 120.156 120.400 -0.011 0.000 2.031 20 K HA -0.106 4.216 4.320 0.002 0.000 0.205 20 K C 2.036 178.613 176.600 -0.038 0.000 1.049 20 K CA 1.532 57.808 56.287 -0.018 0.000 0.939 20 K CB -0.261 32.231 32.500 -0.013 0.000 0.717 20 K HN 0.283 nan 8.250 nan 0.000 0.438 21 V N -0.693 119.208 119.914 -0.021 0.000 2.490 21 V HA -0.185 3.936 4.120 0.002 0.000 0.250 21 V C 1.925 177.991 176.094 -0.046 0.000 1.061 21 V CA 1.979 64.257 62.300 -0.035 0.000 1.064 21 V CB -1.107 30.735 31.823 0.032 0.000 0.670 21 V HN 0.148 nan 8.190 nan 0.000 0.461 22 T N 1.096 115.634 114.554 -0.027 0.000 2.821 22 T HA 0.004 4.356 4.350 0.002 0.000 0.267 22 T C 2.174 176.842 174.700 -0.053 0.000 1.046 22 T CA 1.871 63.952 62.100 -0.031 0.000 1.139 22 T CB -0.499 68.359 68.868 -0.017 0.000 0.871 22 T HN 0.752 nan 8.240 nan 0.000 0.454 23 A N 1.318 124.108 122.820 -0.050 0.000 1.930 23 A HA 0.053 4.374 4.320 0.002 0.000 0.217 23 A C 2.284 179.825 177.584 -0.072 0.000 1.175 23 A CA 1.034 53.041 52.037 -0.050 0.000 0.627 23 A CB -0.748 18.232 19.000 -0.034 0.000 0.815 23 A HN 0.465 nan 8.150 nan 0.000 0.443 24 L N -0.889 120.261 121.223 -0.121 0.000 2.093 24 L HA -0.180 4.162 4.340 0.002 0.000 0.208 24 L C 3.079 179.887 176.870 -0.104 0.000 1.085 24 L CA 1.056 55.785 54.840 -0.184 0.000 0.755 24 L CB -0.718 41.028 42.059 -0.520 0.000 0.904 24 L HN 0.456 nan 8.230 nan 0.000 0.435 25 A N 0.472 123.191 122.820 -0.168 0.000 1.933 25 A HA -0.232 4.089 4.320 0.002 0.000 0.218 25 A C 2.438 179.779 177.584 -0.404 0.000 1.175 25 A CA 2.012 53.833 52.037 -0.360 0.000 0.628 25 A CB -0.758 18.073 19.000 -0.283 0.000 0.814 25 A HN 0.460 nan 8.150 nan 0.000 0.444 26 E N -0.544 119.542 120.200 -0.189 0.000 2.085 26 E HA -0.089 4.262 4.350 0.002 0.000 0.194 26 E C 2.055 178.604 176.600 -0.084 0.000 0.994 26 E CA 1.657 57.989 56.400 -0.114 0.000 0.801 26 E CB -1.207 28.459 29.700 -0.058 0.000 0.743 26 E HN 0.413 nan 8.360 nan 0.000 0.453 27 V N 1.014 120.895 119.914 -0.055 0.000 2.295 27 V HA -0.145 3.977 4.120 0.002 0.000 0.246 27 V C 2.977 179.031 176.094 -0.067 0.000 1.049 27 V CA 1.908 64.184 62.300 -0.040 0.000 1.024 27 V CB -0.888 30.948 31.823 0.020 0.000 0.648 27 V HN 0.687 nan 8.190 nan 0.000 0.447 28 A N 0.035 122.819 122.820 -0.059 0.000 1.908 28 A HA -0.298 4.024 4.320 0.002 0.000 0.218 28 A C 2.199 179.859 177.584 0.127 0.000 1.181 28 A CA 2.281 54.313 52.037 -0.009 0.000 0.627 28 A CB -0.558 18.480 19.000 0.064 0.000 0.818 28 A HN 0.588 nan 8.150 nan 0.000 0.445 29 E N 0.048 120.257 120.200 0.015 0.000 2.051 29 E HA -0.209 4.142 4.350 0.002 0.000 0.192 29 E C 2.161 178.827 176.600 0.111 0.000 0.991 29 E CA 1.707 58.193 56.400 0.142 0.000 0.799 29 E CB -0.276 29.481 29.700 0.095 0.000 0.748 29 E HN 0.582 nan 8.360 nan 0.000 0.449 30 R N -0.632 119.900 120.500 0.054 0.000 2.148 30 R HA -0.052 4.290 4.340 0.002 0.000 0.227 30 R C 1.064 177.404 176.300 0.066 0.000 1.103 30 R CA 0.948 57.076 56.100 0.046 0.000 0.983 30 R CB -0.058 30.251 30.300 0.015 0.000 0.874 30 R HN 0.203 nan 8.270 nan 0.000 0.451 31 L N -0.179 121.105 121.223 0.103 0.000 2.607 31 L HA 0.342 4.684 4.340 0.002 0.000 0.228 31 L C 1.090 178.111 176.870 0.250 0.000 1.123 31 L CA 1.074 56.012 54.840 0.164 0.000 0.890 31 L CB 0.670 42.817 42.059 0.146 0.000 1.103 31 L HN 0.446 nan 8.230 nan 0.000 0.468 32 G N -2.311 106.614 108.800 0.208 0.000 2.132 32 G HA2 -0.280 3.681 3.960 0.002 0.000 0.234 32 G HA3 -0.280 3.681 3.960 0.002 0.000 0.234 32 G C -0.255 174.700 174.900 0.091 0.000 0.989 32 G CA -0.316 44.855 45.100 0.117 0.000 0.676 32 G HN 0.192 nan 8.290 nan 0.000 0.522 33 W N 1.132 122.466 121.300 0.057 0.000 2.449 33 W HA 0.639 5.298 4.660 -0.001 0.000 0.331 33 W C 1.160 177.781 176.519 0.170 0.000 1.119 33 W CA 0.126 57.524 57.345 0.088 0.000 1.240 33 W CB 0.951 30.442 29.460 0.053 0.000 1.251 33 W HN 0.367 nan 8.180 nan 0.000 0.576 34 T N -0.390 114.384 114.554 0.367 0.000 2.874 34 T HA 0.666 5.017 4.350 0.002 0.000 0.281 34 T C -0.733 174.129 174.700 0.270 0.000 0.994 34 T CA -0.369 61.899 62.100 0.280 0.000 1.015 34 T CB 1.130 70.172 68.868 0.291 0.000 1.028 34 T HN 0.569 nan 8.240 nan 0.000 0.523 35 H N -2.038 117.103 119.070 0.119 0.000 3.042 35 H HA 0.724 5.281 4.556 0.002 0.000 0.346 35 H C -1.299 174.035 175.328 0.011 0.000 1.294 35 H CA -1.162 54.828 56.048 -0.096 0.000 1.141 35 H CB 1.315 31.082 29.762 0.009 0.000 1.872 35 H HN 0.919 nan 8.280 nan 0.000 0.541 36 E N 1.120 121.349 120.200 0.048 0.000 2.390 36 E HA 0.545 4.897 4.350 0.002 0.000 0.277 36 E C -1.193 175.470 176.600 0.105 0.000 0.939 36 E CA -1.399 55.068 56.400 0.111 0.000 0.769 36 E CB 2.574 32.366 29.700 0.153 0.000 1.251 36 E HN 0.656 nan 8.360 nan 0.000 0.450 37 R N 1.976 122.533 120.500 0.095 0.000 2.402 37 R HA 0.342 4.684 4.340 0.002 0.000 0.290 37 R C -2.525 173.791 176.300 0.027 0.000 1.321 37 R CA -1.757 54.396 56.100 0.087 0.000 1.283 37 R CB 1.206 31.566 30.300 0.101 0.000 1.111 37 R HN 0.359 nan 8.270 nan 0.000 0.578 38 P HA -0.051 nan 4.420 nan 0.000 0.269 38 P C -0.701 176.355 177.300 -0.406 0.000 1.209 38 P CA -0.131 62.780 63.100 -0.314 0.000 0.776 38 P CB 0.646 31.988 31.700 -0.597 0.000 0.876 39 D N 1.563 121.758 120.400 -0.341 0.000 2.313 39 D HA 0.165 4.806 4.640 0.002 0.000 0.239 39 D C -0.451 175.709 176.300 -0.233 0.000 1.142 39 D CA -0.232 53.701 54.000 -0.112 0.000 0.847 39 D CB 0.103 40.875 40.800 -0.047 0.000 1.082 39 D HN 0.156 nan 8.370 nan 0.000 0.480 40 F N 1.085 121.212 119.950 0.294 0.000 2.639 40 F HA 0.054 4.582 4.527 0.002 0.000 0.302 40 F C 2.386 178.285 175.800 0.166 0.000 1.097 40 F CA -0.145 57.924 58.000 0.114 0.000 1.294 40 F CB 0.129 39.065 39.000 -0.108 0.000 1.027 40 F HN 0.336 nan 8.300 nan 0.000 0.550 41 T N -2.483 112.253 114.554 0.304 0.000 2.833 41 T HA -0.211 4.140 4.350 0.002 0.000 0.269 41 T C 1.741 176.493 174.700 0.087 0.000 1.054 41 T CA 1.529 63.716 62.100 0.146 0.000 1.135 41 T CB -0.404 68.479 68.868 0.024 0.000 0.869 41 T HN 0.369 nan 8.240 nan 0.000 0.466 42 D N 2.129 122.582 120.400 0.088 0.000 2.117 42 D HA -0.124 4.517 4.640 0.002 0.000 0.197 42 D C 2.140 178.494 176.300 0.091 0.000 0.987 42 D CA 0.924 54.965 54.000 0.068 0.000 0.829 42 D CB -0.712 40.120 40.800 0.054 0.000 0.961 42 D HN 0.446 nan 8.370 nan 0.000 0.460 43 L N 0.376 121.680 121.223 0.135 0.000 2.109 43 L HA -0.109 4.232 4.340 0.002 0.000 0.207 43 L C 2.104 179.068 176.870 0.157 0.000 1.086 43 L CA 1.282 56.209 54.840 0.144 0.000 0.760 43 L CB -0.404 41.766 42.059 0.185 0.000 0.910 43 L HN -0.128 nan 8.230 nan 0.000 0.437 44 D N 0.530 121.035 120.400 0.175 0.000 2.218 44 D HA -0.141 4.500 4.640 0.002 0.000 0.204 44 D C 2.112 178.502 176.300 0.149 0.000 0.976 44 D CA 1.348 55.467 54.000 0.199 0.000 0.853 44 D CB 0.009 40.816 40.800 0.011 0.000 0.939 44 D HN 0.302 nan 8.370 nan 0.000 0.481 45 A N 0.456 123.319 122.820 0.071 0.000 2.206 45 A HA -0.041 4.280 4.320 0.002 0.000 0.211 45 A C 1.104 178.738 177.584 0.083 0.000 1.158 45 A CA 0.239 52.308 52.037 0.053 0.000 0.761 45 A CB -0.043 18.971 19.000 0.023 0.000 0.801 45 A HN -0.056 nan 8.150 nan 0.000 0.473 46 R N 0.523 121.085 120.500 0.102 0.000 3.688 46 R HA 0.060 4.401 4.340 0.002 0.000 0.194 46 R C 1.142 177.494 176.300 0.087 0.000 1.677 46 R CA -0.023 56.127 56.100 0.082 0.000 1.351 46 R CB -0.717 29.628 30.300 0.075 0.000 1.338 46 R HN 0.375 nan 8.270 nan 0.000 0.731 47 R N 1.541 122.092 120.500 0.085 0.000 2.193 47 R HA -0.094 4.248 4.340 0.002 0.000 0.229 47 R C 1.342 177.669 176.300 0.044 0.000 1.110 47 R CA 1.800 57.945 56.100 0.076 0.000 0.988 47 R CB -0.490 29.855 30.300 0.074 0.000 0.871 47 R HN 0.701 nan 8.270 nan 0.000 0.458 48 D N -0.026 120.397 120.400 0.038 0.000 2.263 48 D HA -0.165 4.476 4.640 0.002 0.000 0.208 48 D C 1.544 177.857 176.300 0.021 0.000 0.971 48 D CA 1.088 55.103 54.000 0.026 0.000 0.867 48 D CB -0.154 40.660 40.800 0.024 0.000 0.929 48 D HN 0.452 nan 8.370 nan 0.000 0.492 49 L N -0.346 120.893 121.223 0.027 0.000 2.628 49 L HA 0.396 4.738 4.340 0.002 0.000 0.229 49 L C 1.102 177.975 176.870 0.005 0.000 1.137 49 L CA 0.061 54.913 54.840 0.019 0.000 0.909 49 L CB 0.288 42.365 42.059 0.029 0.000 1.137 49 L HN 0.245 nan 8.230 nan 0.000 0.470 50 G N 0.188 108.989 108.800 0.002 0.000 2.347 50 G HA2 -0.120 3.841 3.960 0.002 0.000 0.477 50 G HA3 -0.120 3.841 3.960 0.002 0.000 0.477 50 G C 0.090 174.965 174.900 -0.043 0.000 1.349 50 G CA -0.091 44.992 45.100 -0.029 0.000 1.000 50 G HN 0.172 nan 8.290 nan 0.000 0.605 51 Q N -0.857 118.883 119.800 -0.101 0.000 2.291 51 Q HA 0.118 4.459 4.340 0.002 0.000 0.206 51 Q C 1.618 177.395 176.000 -0.373 0.000 0.976 51 Q CA 1.579 57.282 55.803 -0.166 0.000 0.875 51 Q CB -0.030 28.599 28.738 -0.182 0.000 0.927 51 Q HN 0.464 nan 8.270 nan 0.000 0.450 52 L N 0.644 121.653 121.223 -0.357 0.000 2.965 52 L HA 0.399 4.740 4.340 0.002 0.000 0.254 52 L C 0.746 177.610 176.870 -0.010 0.000 1.220 52 L CA -0.084 54.436 54.840 -0.534 0.000 1.023 52 L CB 0.370 42.175 42.059 -0.423 0.000 1.355 52 L HN 0.504 nan 8.230 nan 0.000 0.545 53 G N 0.884 109.741 108.800 0.094 0.000 2.569 53 G HA2 -0.360 3.602 3.960 0.002 0.000 0.259 53 G HA3 -0.360 3.602 3.960 0.002 0.000 0.259 53 G C -0.100 174.851 174.900 0.084 0.000 1.263 53 G CA 0.059 45.256 45.100 0.162 0.000 0.928 53 G HN 0.344 nan 8.290 nan 0.000 0.572 54 D N 0.692 121.151 120.400 0.098 0.000 2.608 54 D HA 0.411 5.052 4.640 0.002 0.000 0.224 54 D C 1.831 178.165 176.300 0.057 0.000 1.123 54 D CA 0.481 54.522 54.000 0.068 0.000 1.030 54 D CB 0.214 41.059 40.800 0.074 0.000 1.093 54 D HN 0.373 nan 8.370 nan 0.000 0.497 55 V N 3.272 123.204 119.914 0.029 0.000 2.407 55 V HA -0.229 3.892 4.120 0.002 0.000 0.248 55 V C 2.498 178.614 176.094 0.038 0.000 1.055 55 V CA 1.520 63.831 62.300 0.019 0.000 1.049 55 V CB -0.374 31.441 31.823 -0.014 0.000 0.662 55 V HN 0.473 nan 8.190 nan 0.000 0.455 56 R N 0.235 120.759 120.500 0.040 0.000 2.092 56 R HA -0.083 4.258 4.340 0.002 0.000 0.231 56 R C 2.507 178.836 176.300 0.049 0.000 1.119 56 R CA 1.393 57.520 56.100 0.045 0.000 0.970 56 R CB -0.785 29.537 30.300 0.038 0.000 0.864 56 R HN 0.589 nan 8.270 nan 0.000 0.440 57 G N 0.738 109.572 108.800 0.057 0.000 2.422 57 G HA2 -0.270 3.692 3.960 0.002 0.000 0.218 57 G HA3 -0.270 3.692 3.960 0.002 0.000 0.218 57 G C 1.468 176.429 174.900 0.102 0.000 1.146 57 G CA 0.304 45.450 45.100 0.076 0.000 0.769 57 G HN 0.222 nan 8.290 nan 0.000 0.547 58 R N -0.394 120.153 120.500 0.079 0.000 2.073 58 R HA 0.062 4.403 4.340 0.002 0.000 0.234 58 R C 2.663 178.965 176.300 0.003 0.000 1.134 58 R CA 1.040 57.158 56.100 0.030 0.000 0.952 58 R CB -0.383 29.832 30.300 -0.141 0.000 0.850 58 R HN 0.363 nan 8.270 nan 0.000 0.433 59 L N 0.326 121.548 121.223 -0.002 0.000 2.012 59 L HA -0.263 4.079 4.340 0.002 0.000 0.210 59 L C 2.710 179.606 176.870 0.042 0.000 1.073 59 L CA 1.563 56.405 54.840 0.002 0.000 0.748 59 L CB -0.443 41.623 42.059 0.012 0.000 0.891 59 L HN 0.234 nan 8.230 nan 0.000 0.431 60 Q N 0.253 120.089 119.800 0.059 0.000 2.084 60 Q HA -0.234 4.108 4.340 0.002 0.000 0.202 60 Q C 2.240 178.296 176.000 0.092 0.000 0.978 60 Q CA 1.690 57.532 55.803 0.065 0.000 0.844 60 Q CB -0.180 28.593 28.738 0.059 0.000 0.898 60 Q HN 0.258 nan 8.270 nan 0.000 0.426 61 R N -0.686 119.897 120.500 0.139 0.000 2.081 61 R HA -0.141 4.200 4.340 0.002 0.000 0.235 61 R C 2.064 178.479 176.300 0.192 0.000 1.131 61 R CA 1.465 57.666 56.100 0.168 0.000 0.960 61 R CB -0.435 30.010 30.300 0.241 0.000 0.856 61 R HN 0.398 nan 8.270 nan 0.000 0.436 62 L N 0.996 122.371 121.223 0.253 0.000 2.093 62 L HA -0.105 4.236 4.340 0.002 0.000 0.208 62 L C 2.071 179.016 176.870 0.124 0.000 1.085 62 L CA 1.374 56.347 54.840 0.222 0.000 0.755 62 L CB -0.666 41.501 42.059 0.181 0.000 0.904 62 L HN 0.298 nan 8.230 nan 0.000 0.435 63 L N -0.174 121.101 121.223 0.087 0.000 2.012 63 L HA -0.244 4.097 4.340 0.002 0.000 0.210 63 L C 2.378 179.286 176.870 0.063 0.000 1.073 63 L CA 1.964 56.840 54.840 0.060 0.000 0.748 63 L CB -0.738 41.346 42.059 0.043 0.000 0.891 63 L HN 0.413 nan 8.230 nan 0.000 0.431 64 E N -0.480 119.759 120.200 0.065 0.000 2.051 64 E HA -0.227 4.124 4.350 0.002 0.000 0.192 64 E C 2.269 178.903 176.600 0.057 0.000 0.991 64 E CA 1.739 58.171 56.400 0.054 0.000 0.799 64 E CB -0.249 29.480 29.700 0.048 0.000 0.748 64 E HN 0.572 nan 8.360 nan 0.000 0.449 65 I N 1.104 121.718 120.570 0.074 0.000 2.179 65 I HA -0.278 3.893 4.170 0.002 0.000 0.242 65 I C 2.555 178.731 176.117 0.097 0.000 1.088 65 I CA 1.019 62.367 61.300 0.081 0.000 1.357 65 I CB -0.336 37.722 38.000 0.097 0.000 1.051 65 I HN 0.098 nan 8.210 nan 0.000 0.409 66 A N 0.807 123.691 122.820 0.107 0.000 1.898 66 A HA -0.244 4.078 4.320 0.002 0.000 0.216 66 A C 2.327 179.962 177.584 0.085 0.000 1.181 66 A CA 1.859 53.965 52.037 0.115 0.000 0.620 66 A CB -0.532 18.530 19.000 0.103 0.000 0.819 66 A HN 0.299 nan 8.150 nan 0.000 0.442 67 R N 0.434 120.971 120.500 0.063 0.000 2.083 67 R HA -0.094 4.248 4.340 0.002 0.000 0.237 67 R C 2.133 178.454 176.300 0.034 0.000 1.137 67 R CA 2.243 58.370 56.100 0.045 0.000 0.951 67 R CB -1.036 29.287 30.300 0.037 0.000 0.851 67 R HN 0.379 nan 8.270 nan 0.000 0.434 68 A N 0.163 123.001 122.820 0.029 0.000 1.908 68 A HA -0.081 4.240 4.320 0.002 0.000 0.218 68 A C 2.400 179.979 177.584 -0.008 0.000 1.181 68 A CA 2.024 54.066 52.037 0.008 0.000 0.627 68 A CB -1.106 17.896 19.000 0.002 0.000 0.818 68 A HN 0.544 nan 8.150 nan 0.000 0.445 69 A N -0.404 122.421 122.820 0.009 0.000 1.929 69 A HA -0.046 4.275 4.320 0.002 0.000 0.216 69 A C 2.371 179.967 177.584 0.019 0.000 1.176 69 A CA 2.254 54.280 52.037 -0.018 0.000 0.628 69 A CB -1.336 17.718 19.000 0.090 0.000 0.816 69 A HN 0.815 nan 8.150 nan 0.000 0.444 70 T N -1.861 112.722 114.554 0.048 0.000 3.007 70 T HA -0.082 4.269 4.350 0.002 0.000 0.270 70 T C 1.226 175.938 174.700 0.021 0.000 1.107 70 T CA 1.468 63.595 62.100 0.046 0.000 1.118 70 T CB -0.392 68.509 68.868 0.053 0.000 0.889 70 T HN 0.623 nan 8.240 nan 0.000 0.506 71 E N 0.422 120.626 120.200 0.007 0.000 2.511 71 E HA 0.046 4.397 4.350 0.002 0.000 0.196 71 E C 1.746 178.337 176.600 -0.015 0.000 1.066 71 E CA 0.284 56.682 56.400 -0.003 0.000 0.871 71 E CB 0.189 29.887 29.700 -0.004 0.000 0.863 71 E HN 0.352 nan 8.360 nan 0.000 0.520 72 K N -0.556 119.830 120.400 -0.022 0.000 2.399 72 K HA 0.245 4.566 4.320 0.002 0.000 0.196 72 K C 0.684 177.269 176.600 -0.026 0.000 1.103 72 K CA 0.462 56.728 56.287 -0.035 0.000 0.986 72 K CB 1.938 34.398 32.500 -0.067 0.000 0.952 72 K HN 0.131 nan 8.250 nan 0.000 0.541 73 G N 1.503 110.300 108.800 -0.005 0.000 2.315 73 G HA2 0.202 4.164 3.960 0.002 0.000 0.294 73 G HA3 0.202 4.164 3.960 0.002 0.000 0.294 73 G C -3.219 171.706 174.900 0.042 0.000 1.300 73 G CA -0.943 44.158 45.100 0.001 0.000 0.843 73 G HN -0.272 nan 8.290 nan 0.000 0.527 74 P HA 0.489 nan 4.420 nan 0.000 0.272 74 P C -0.556 176.866 177.300 0.203 0.000 1.223 74 P CA -0.321 62.842 63.100 0.106 0.000 0.784 74 P CB 1.338 33.093 31.700 0.093 0.000 0.923 75 V N 2.601 122.650 119.914 0.225 0.000 2.638 75 V HA 0.299 4.420 4.120 0.002 0.000 0.306 75 V C -0.156 176.085 176.094 0.246 0.000 1.052 75 V CA -0.690 61.771 62.300 0.269 0.000 0.885 75 V CB 2.369 34.321 31.823 0.215 0.000 0.999 75 V HN 0.204 nan 8.190 nan 0.000 0.424 76 V N 6.103 126.170 119.914 0.255 0.000 2.398 76 V HA 0.507 4.628 4.120 0.002 0.000 0.286 76 V C -0.252 175.928 176.094 0.143 0.000 1.026 76 V CA -0.486 61.911 62.300 0.161 0.000 0.868 76 V CB 1.693 33.532 31.823 0.027 0.000 0.982 76 V HN 0.632 nan 8.190 nan 0.000 0.443 77 L N 4.674 125.975 121.223 0.131 0.000 2.307 77 L HA 0.891 5.233 4.340 0.002 0.000 0.284 77 L C 0.166 177.099 176.870 0.105 0.000 1.023 77 L CA -0.285 54.617 54.840 0.103 0.000 0.810 77 L CB 1.592 43.697 42.059 0.078 0.000 1.231 77 L HN 0.741 nan 8.230 nan 0.000 0.423 78 A N 2.098 124.956 122.820 0.063 0.000 2.498 78 A HA 0.997 5.319 4.320 0.002 0.000 0.298 78 A C -0.394 177.184 177.584 -0.010 0.000 1.075 78 A CA -0.199 51.858 52.037 0.034 0.000 0.714 78 A CB 2.060 21.004 19.000 -0.093 0.000 1.299 78 A HN 0.775 nan 8.150 nan 0.000 0.407 79 G N -0.890 107.892 108.800 -0.031 0.000 2.600 79 G HA2 0.589 4.551 3.960 0.002 0.000 0.293 79 G HA3 0.589 4.551 3.960 0.002 0.000 0.293 79 G C -1.259 173.602 174.900 -0.064 0.000 1.408 79 G CA 0.274 45.349 45.100 -0.041 0.000 0.782 79 G HN 1.379 nan 8.290 nan 0.000 0.482 80 S N -0.608 115.067 115.700 -0.041 0.000 2.519 80 S HA 0.657 5.128 4.470 0.002 0.000 0.309 80 S C 0.696 175.279 174.600 -0.028 0.000 1.100 80 S CA 0.965 59.131 58.200 -0.057 0.000 1.059 80 S CB 1.090 64.267 63.200 -0.039 0.000 1.008 80 S HN 2.190 nan 8.310 nan 0.000 0.478 81 S N 3.427 119.106 115.700 -0.035 0.000 4.138 81 S HA -0.271 4.200 4.470 0.002 0.000 0.574 81 S C 1.186 175.809 174.600 0.037 0.000 1.895 81 S CA 1.499 59.730 58.200 0.052 0.000 4.239 81 S CB -1.795 61.507 63.200 0.170 0.000 0.264 81 S HN 1.387 nan 8.310 nan 0.000 0.489 82 L N 2.791 124.044 121.223 0.050 0.000 2.043 82 L HA 0.075 4.416 4.340 0.002 0.000 0.212 82 L C 2.464 179.323 176.870 -0.018 0.000 1.075 82 L CA 3.186 58.034 54.840 0.014 0.000 0.752 82 L CB -1.443 40.632 42.059 0.025 0.000 0.891 82 L HN 0.711 nan 8.230 nan 0.000 0.432 83 G N -2.010 106.752 108.800 -0.063 0.000 2.422 83 G HA2 -0.232 3.730 3.960 0.002 0.000 0.218 83 G HA3 -0.232 3.730 3.960 0.002 0.000 0.218 83 G C 1.588 176.434 174.900 -0.089 0.000 1.146 83 G CA 0.835 45.856 45.100 -0.132 0.000 0.769 83 G HN 0.486 nan 8.290 nan 0.000 0.547 84 S N -0.285 115.377 115.700 -0.064 0.000 2.368 84 S HA -0.159 4.312 4.470 0.002 0.000 0.225 84 S C 1.945 176.490 174.600 -0.092 0.000 1.030 84 S CA 1.287 59.433 58.200 -0.091 0.000 0.999 84 S CB -0.442 62.684 63.200 -0.123 0.000 0.844 84 S HN 0.541 nan 8.310 nan 0.000 0.459 85 Y N 2.987 123.188 120.300 -0.164 0.000 2.145 85 Y HA -0.170 4.382 4.550 0.002 0.000 0.286 85 Y C 2.021 177.842 175.900 -0.132 0.000 1.145 85 Y CA 1.791 59.793 58.100 -0.163 0.000 1.148 85 Y CB -0.481 37.888 38.460 -0.152 0.000 0.981 85 Y HN 0.361 nan 8.280 nan 0.000 0.507 86 I N -1.235 119.244 120.570 -0.150 0.000 2.439 86 I HA -0.011 4.160 4.170 0.002 0.000 0.251 86 I C 2.356 178.356 176.117 -0.195 0.000 1.139 86 I CA 1.366 62.529 61.300 -0.227 0.000 1.438 86 I CB -0.980 36.911 38.000 -0.181 0.000 1.085 86 I HN 0.174 nan 8.210 nan 0.000 0.427 87 A N 1.823 124.559 122.820 -0.141 0.000 1.877 87 A HA -0.041 4.280 4.320 0.002 0.000 0.216 87 A C 2.624 180.156 177.584 -0.087 0.000 1.186 87 A CA 2.085 54.076 52.037 -0.077 0.000 0.620 87 A CB -1.107 17.867 19.000 -0.043 0.000 0.822 87 A HN 0.580 nan 8.150 nan 0.000 0.443 88 A N -1.163 121.575 122.820 -0.136 0.000 1.883 88 A HA -0.208 4.114 4.320 0.002 0.000 0.217 88 A C 2.134 179.639 177.584 -0.133 0.000 1.186 88 A CA 1.765 53.738 52.037 -0.107 0.000 0.624 88 A CB -0.507 18.404 19.000 -0.149 0.000 0.822 88 A HN 0.511 nan 8.150 nan 0.000 0.444 89 Q N -0.392 119.244 119.800 -0.273 0.000 2.119 89 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 89 Q C 2.307 178.235 176.000 -0.119 0.000 0.972 89 Q CA 1.461 57.119 55.803 -0.241 0.000 0.847 89 Q CB -0.756 27.745 28.738 -0.395 0.000 0.903 89 Q HN 0.487 nan 8.270 nan 0.000 0.433 90 V N 1.756 121.611 119.914 -0.097 0.000 2.490 90 V HA -0.229 3.893 4.120 0.002 0.000 0.250 90 V C 2.493 178.582 176.094 -0.007 0.000 1.061 90 V CA 1.873 64.153 62.300 -0.034 0.000 1.064 90 V CB -0.865 30.951 31.823 -0.011 0.000 0.670 90 V HN 0.453 nan 8.190 nan 0.000 0.461 91 S N 0.051 115.748 115.700 -0.005 0.000 2.442 91 S HA -0.105 4.367 4.470 0.002 0.000 0.236 91 S C 1.783 176.392 174.600 0.016 0.000 1.007 91 S CA 1.261 59.473 58.200 0.019 0.000 0.965 91 S CB -0.619 62.600 63.200 0.033 0.000 0.773 91 S HN 0.575 nan 8.310 nan 0.000 0.504 92 L N 0.111 121.335 121.223 0.002 0.000 2.465 92 L HA 0.098 4.439 4.340 0.002 0.000 0.224 92 L C 2.527 179.400 176.870 0.006 0.000 1.145 92 L CA 0.836 55.678 54.840 0.003 0.000 0.834 92 L CB -0.341 41.714 42.059 -0.005 0.000 0.944 92 L HN 0.421 nan 8.230 nan 0.000 0.451 93 Q N -1.389 118.415 119.800 0.007 0.000 2.211 93 Q HA 0.247 4.588 4.340 0.002 0.000 0.242 93 Q C -0.495 175.516 176.000 0.019 0.000 0.825 93 Q CA 0.045 55.855 55.803 0.012 0.000 0.951 93 Q CB 1.986 30.730 28.738 0.009 0.000 1.130 93 Q HN 0.181 nan 8.270 nan 0.000 0.496 94 V N 1.990 121.919 119.914 0.026 0.000 2.760 94 V HA 0.328 4.449 4.120 0.002 0.000 0.309 94 V C -2.595 173.523 176.094 0.039 0.000 1.077 94 V CA -2.191 60.130 62.300 0.034 0.000 0.910 94 V CB 2.029 33.878 31.823 0.043 0.000 1.008 94 V HN -0.035 nan 8.190 nan 0.000 0.424 95 P HA 0.226 nan 4.420 nan 0.000 0.262 95 P C -0.480 176.857 177.300 0.062 0.000 1.199 95 P CA 0.429 63.556 63.100 0.045 0.000 0.763 95 P CB 0.191 31.915 31.700 0.040 0.000 0.790 96 T N 3.271 117.864 114.554 0.065 0.000 2.841 96 T HA 0.266 4.617 4.350 0.002 0.000 0.283 96 T C 1.039 175.793 174.700 0.090 0.000 1.000 96 T CA -0.444 61.706 62.100 0.084 0.000 0.977 96 T CB 2.075 70.988 68.868 0.075 0.000 0.979 96 T HN 0.176 nan 8.240 nan 0.000 0.446 97 R N 2.013 122.584 120.500 0.118 0.000 2.090 97 R HA 0.428 4.770 4.340 0.002 0.000 0.228 97 R C 0.330 176.696 176.300 0.110 0.000 1.110 97 R CA 1.193 57.369 56.100 0.126 0.000 0.973 97 R CB -0.112 30.301 30.300 0.188 0.000 0.869 97 R HN 0.817 nan 8.270 nan 0.000 0.440 98 A N -1.280 121.606 122.820 0.111 0.000 2.567 98 A HA 0.520 4.841 4.320 0.002 0.000 0.291 98 A C -1.917 175.739 177.584 0.120 0.000 1.048 98 A CA -0.797 51.301 52.037 0.102 0.000 0.661 98 A CB 0.736 19.788 19.000 0.087 0.000 1.288 98 A HN 0.088 nan 8.150 nan 0.000 0.424 99 L N 0.524 121.827 121.223 0.133 0.000 2.386 99 L HA 0.685 5.026 4.340 0.002 0.000 0.271 99 L C -1.389 175.606 176.870 0.208 0.000 0.993 99 L CA -0.398 54.528 54.840 0.144 0.000 0.819 99 L CB 2.122 44.244 42.059 0.105 0.000 1.294 99 L HN 0.724 nan 8.230 nan 0.000 0.414 100 F N 4.492 124.479 119.950 0.061 0.000 2.445 100 F HA 0.659 5.188 4.527 0.003 0.000 0.348 100 F C -1.065 174.715 175.800 -0.033 0.000 1.125 100 F CA -0.402 57.627 58.000 0.048 0.000 0.983 100 F CB 0.784 39.858 39.000 0.124 0.000 1.198 100 F HN 0.182 nan 8.300 nan 0.000 0.436 104 P HA 0.421 nan 4.420 nan 0.000 0.276 104 P C -2.607 174.592 177.300 -0.169 0.000 1.235 104 P CA -0.979 62.022 63.100 -0.165 0.000 0.772 104 P CB 1.059 32.551 31.700 -0.347 0.000 0.871 105 P HA 0.088 nan 4.420 nan 0.000 0.279 105 P C 0.835 178.017 177.300 -0.198 0.000 1.239 105 P CA -0.054 62.969 63.100 -0.128 0.000 0.789 105 P CB 0.691 32.315 31.700 -0.126 0.000 0.933 106 T N -0.413 114.019 114.554 -0.203 0.000 3.051 106 T HA 0.171 4.523 4.350 0.002 0.000 0.255 106 T C 0.627 175.275 174.700 -0.087 0.000 1.085 106 T CA 0.584 62.562 62.100 -0.204 0.000 1.109 106 T CB 0.052 68.822 68.868 -0.163 0.000 0.921 106 T HN 0.312 nan 8.240 nan 0.000 0.488 110 P HA 0.329 nan 4.420 nan 0.000 0.245 110 P C 0.368 177.657 177.300 -0.018 0.000 1.212 110 P CA 0.189 63.269 63.100 -0.032 0.000 0.774 110 P CB 0.328 32.010 31.700 -0.030 0.000 0.999 111 L N 0.676 121.881 121.223 -0.031 0.000 2.416 111 L HA 0.388 4.729 4.340 0.002 0.000 0.262 111 L C -1.937 174.971 176.870 0.063 0.000 1.093 111 L CA -2.439 52.410 54.840 0.016 0.000 0.801 111 L CB -0.323 41.729 42.059 -0.012 0.000 1.191 111 L HN -0.243 nan 8.230 nan 0.000 0.459 112 P HA 0.025 nan 4.420 nan 0.000 0.265 112 P C -0.644 176.775 177.300 0.200 0.000 1.187 112 P CA -0.125 63.057 63.100 0.136 0.000 0.766 112 P CB 0.438 32.209 31.700 0.118 0.000 0.820 113 A N 3.168 126.070 122.820 0.137 0.000 2.466 113 A HA 0.153 4.475 4.320 0.002 0.000 0.238 113 A C 0.126 177.831 177.584 0.202 0.000 1.074 113 A CA -0.349 51.776 52.037 0.146 0.000 0.774 113 A CB -0.300 18.766 19.000 0.110 0.000 1.015 113 A HN 0.632 nan 8.150 nan 0.000 0.498 114 L N 1.437 122.766 121.223 0.177 0.000 2.578 114 L HA 0.256 4.597 4.340 0.002 0.000 0.279 114 L C -0.133 176.911 176.870 0.291 0.000 1.227 114 L CA 1.134 56.020 54.840 0.077 0.000 0.900 114 L CB -0.029 41.845 42.059 -0.309 0.000 1.144 114 L HN 0.829 nan 8.230 nan 0.000 0.496 115 D N 3.045 123.583 120.400 0.230 0.000 2.615 115 D HA 0.845 5.486 4.640 0.002 0.000 0.267 115 D C -1.822 174.629 176.300 0.252 0.000 1.236 115 D CA 0.223 54.428 54.000 0.341 0.000 0.839 115 D CB 2.062 42.959 40.800 0.162 0.000 1.380 115 D HN 0.818 nan 8.370 nan 0.000 0.433 116 A N 0.181 123.131 122.820 0.216 0.000 2.612 116 A HA 0.765 5.086 4.320 0.002 0.000 0.293 116 A C -0.825 176.795 177.584 0.060 0.000 1.075 116 A CA -0.145 51.980 52.037 0.146 0.000 0.680 116 A CB 0.904 20.063 19.000 0.264 0.000 1.279 116 A HN 0.786 nan 8.150 nan 0.000 0.411 117 A N 0.215 123.061 122.820 0.042 0.000 2.492 117 A HA 0.513 4.835 4.320 0.002 0.000 0.236 117 A C 0.924 178.512 177.584 0.006 0.000 1.078 117 A CA 0.416 52.465 52.037 0.020 0.000 0.773 117 A CB -0.134 18.882 19.000 0.026 0.000 1.023 117 A HN 2.327 nan 8.150 nan 0.000 0.504 118 A N 1.369 124.184 122.820 -0.008 0.000 3.077 118 A HA 0.470 4.791 4.320 0.002 0.000 0.255 118 A C 0.404 177.986 177.584 -0.004 0.000 1.728 118 A CA 0.310 52.333 52.037 -0.022 0.000 1.383 118 A CB -1.591 17.392 19.000 -0.029 0.000 1.097 118 A HN 1.908 nan 8.150 nan 0.000 0.634 119 V N -2.813 117.108 119.914 0.012 0.000 3.158 119 V HA 0.742 4.863 4.120 0.002 0.000 0.315 119 V C -3.038 173.076 176.094 0.034 0.000 1.148 119 V CA -2.904 59.413 62.300 0.029 0.000 1.042 119 V CB 1.142 32.992 31.823 0.046 0.000 1.101 119 V HN 0.248 nan 8.190 nan 0.000 0.448 120 P HA 0.410 nan 4.420 nan 0.000 0.264 120 P C -0.850 176.494 177.300 0.073 0.000 1.193 120 P CA 0.576 63.706 63.100 0.051 0.000 0.763 120 P CB 0.085 31.818 31.700 0.056 0.000 0.810 121 I N 1.564 122.177 120.570 0.072 0.000 2.498 121 I HA 0.366 4.537 4.170 0.002 0.000 0.290 121 I C -0.049 176.125 176.117 0.095 0.000 1.032 121 I CA -0.529 60.831 61.300 0.099 0.000 1.073 121 I CB 2.171 40.244 38.000 0.121 0.000 1.251 121 I HN 0.198 nan 8.210 nan 0.000 0.426 122 S N 6.854 122.622 115.700 0.113 0.000 2.561 122 S HA 0.754 5.226 4.470 0.002 0.000 0.303 122 S C -0.926 173.618 174.600 -0.094 0.000 1.110 122 S CA -0.422 57.840 58.200 0.104 0.000 1.034 122 S CB 0.868 64.238 63.200 0.284 0.000 1.010 122 S HN 0.446 nan 8.310 nan 0.000 0.482 123 I N 3.834 124.331 120.570 -0.121 0.000 2.569 123 I HA 0.540 4.711 4.170 0.002 0.000 0.296 123 I C -0.955 175.031 176.117 -0.218 0.000 1.028 123 I CA -1.040 60.115 61.300 -0.241 0.000 1.082 123 I CB 2.310 40.239 38.000 -0.118 0.000 1.264 123 I HN 0.308 nan 8.210 nan 0.000 0.429 124 V N 4.530 124.271 119.914 -0.289 0.000 2.407 124 V HA 0.400 4.522 4.120 0.002 0.000 0.291 124 V C -0.868 175.145 176.094 -0.135 0.000 1.018 124 V CA -0.541 61.654 62.300 -0.175 0.000 0.842 124 V CB 1.271 33.025 31.823 -0.116 0.000 0.996 124 V HN 0.642 nan 8.190 nan 0.000 0.426 125 H N 2.710 121.619 119.070 -0.268 0.000 2.797 125 H HA 0.832 5.389 4.556 0.002 0.000 0.372 125 H C -0.187 174.947 175.328 -0.323 0.000 1.168 125 H CA -0.008 55.879 56.048 -0.268 0.000 1.163 125 H CB 2.041 31.651 29.762 -0.254 0.000 1.778 125 H HN 0.790 nan 8.280 nan 0.000 0.551 126 A N 2.435 124.799 122.820 -0.761 0.000 2.276 126 A HA 0.188 4.509 4.320 0.002 0.000 0.316 126 A C 0.091 177.470 177.584 -0.342 0.000 1.229 126 A CA -0.664 51.084 52.037 -0.481 0.000 0.851 126 A CB 0.006 18.799 19.000 -0.345 0.000 1.165 126 A HN 1.004 nan 8.150 nan 0.000 0.513 127 W N 0.535 121.652 121.300 -0.306 0.000 2.325 127 W HA -0.155 4.506 4.660 0.002 0.000 0.299 127 W C 1.082 177.317 176.519 -0.473 0.000 1.215 127 W CA 1.210 58.309 57.345 -0.409 0.000 1.244 127 W CB 0.047 29.111 29.460 -0.660 0.000 1.140 127 W HN 0.738 nan 8.180 nan 0.000 0.523 128 H N -0.582 118.603 119.070 0.191 0.000 2.524 128 H HA 0.093 4.650 4.556 0.002 0.000 0.297 128 H C -0.394 174.971 175.328 0.060 0.000 1.115 128 H CA -0.048 56.070 56.048 0.117 0.000 1.027 128 H CB -0.717 29.103 29.762 0.097 0.000 1.591 128 H HN -0.048 nan 8.280 nan 0.000 0.543 129 D N 1.719 122.161 120.400 0.070 0.000 2.363 129 D HA -0.031 4.611 4.640 0.002 0.000 0.263 129 D C 0.875 177.228 176.300 0.090 0.000 1.258 129 D CA 0.213 54.249 54.000 0.061 0.000 0.907 129 D CB 0.883 41.657 40.800 -0.043 0.000 1.107 129 D HN 0.399 nan 8.370 nan 0.000 0.495 130 E N 2.754 122.992 120.200 0.064 0.000 2.358 130 E HA -0.055 4.296 4.350 0.002 0.000 0.195 130 E C 1.500 178.090 176.600 -0.017 0.000 1.010 130 E CA 0.405 56.824 56.400 0.032 0.000 0.856 130 E CB 0.529 30.243 29.700 0.022 0.000 0.795 130 E HN 0.572 nan 8.360 nan 0.000 0.504 131 L N 0.087 121.266 121.223 -0.072 0.000 2.408 131 L HA 0.189 4.530 4.340 0.002 0.000 0.215 131 L C 0.816 177.646 176.870 -0.068 0.000 1.081 131 L CA 0.359 55.119 54.840 -0.133 0.000 0.840 131 L CB 0.512 42.368 42.059 -0.337 0.000 1.002 131 L HN -0.005 nan 8.230 nan 0.000 0.468 132 I N 0.537 121.122 120.570 0.025 0.000 2.563 132 I HA 0.274 4.446 4.170 0.002 0.000 0.276 132 I C -2.471 173.750 176.117 0.173 0.000 1.074 132 I CA -1.851 59.502 61.300 0.090 0.000 1.124 132 I CB 1.487 39.597 38.000 0.183 0.000 1.225 132 I HN -0.264 nan 8.210 nan 0.000 0.482 133 P HA -0.022 nan 4.420 nan 0.000 0.262 133 P C 0.825 178.197 177.300 0.120 0.000 1.182 133 P CA 0.257 63.422 63.100 0.109 0.000 0.761 133 P CB 1.045 32.781 31.700 0.060 0.000 0.795 134 A N 4.900 127.834 122.820 0.191 0.000 1.948 134 A HA -0.228 4.093 4.320 0.002 0.000 0.220 134 A C 2.159 179.774 177.584 0.052 0.000 1.177 134 A CA 2.209 54.346 52.037 0.167 0.000 0.636 134 A CB -1.570 17.571 19.000 0.236 0.000 0.815 134 A HN 0.549 nan 8.150 nan 0.000 0.449 135 A N -0.017 122.855 122.820 0.087 0.000 1.986 135 A HA -0.234 4.088 4.320 0.002 0.000 0.220 135 A C 1.720 179.318 177.584 0.023 0.000 1.171 135 A CA 2.035 54.111 52.037 0.064 0.000 0.640 135 A CB -0.560 18.481 19.000 0.069 0.000 0.811 135 A HN 0.509 nan 8.150 nan 0.000 0.451 136 D N -0.537 119.861 120.400 -0.004 0.000 2.149 136 D HA -0.059 4.583 4.640 0.002 0.000 0.201 136 D C 2.034 178.314 176.300 -0.034 0.000 0.972 136 D CA 1.316 55.308 54.000 -0.014 0.000 0.835 136 D CB -0.374 40.406 40.800 -0.033 0.000 0.966 136 D HN 0.250 nan 8.370 nan 0.000 0.476 137 V N 1.102 120.920 119.914 -0.160 0.000 2.453 137 V HA -0.148 3.973 4.120 0.002 0.000 0.247 137 V C 2.487 178.548 176.094 -0.054 0.000 1.048 137 V CA 0.785 62.954 62.300 -0.220 0.000 1.049 137 V CB -0.268 31.161 31.823 -0.656 0.000 0.672 137 V HN 0.145 nan 8.190 nan 0.000 0.457 138 I N 0.747 121.281 120.570 -0.059 0.000 2.163 138 I HA -0.293 3.878 4.170 0.002 0.000 0.243 138 I C 2.656 178.795 176.117 0.036 0.000 1.085 138 I CA 1.761 63.056 61.300 -0.009 0.000 1.347 138 I CB -0.542 37.465 38.000 0.010 0.000 1.044 138 I HN 0.296 nan 8.210 nan 0.000 0.408 139 A N -0.420 122.430 122.820 0.051 0.000 1.930 139 A HA -0.264 4.058 4.320 0.002 0.000 0.217 139 A C 2.097 179.728 177.584 0.079 0.000 1.175 139 A CA 1.356 53.426 52.037 0.055 0.000 0.627 139 A CB -1.135 17.898 19.000 0.056 0.000 0.815 139 A HN 0.657 nan 8.150 nan 0.000 0.443 140 W N 0.516 121.778 121.300 -0.065 0.000 2.355 140 W HA -0.097 4.564 4.660 0.001 0.000 0.309 140 W C 2.490 178.971 176.519 -0.063 0.000 1.206 140 W CA 2.236 59.544 57.345 -0.063 0.000 1.284 140 W CB -0.102 29.312 29.460 -0.077 0.000 1.145 140 W HN 0.345 nan 8.180 nan 0.000 0.502 141 A N -0.245 122.708 122.820 0.223 0.000 1.902 141 A HA -0.285 4.036 4.320 0.002 0.000 0.217 141 A C 1.972 179.522 177.584 -0.057 0.000 1.181 141 A CA 1.914 54.000 52.037 0.082 0.000 0.623 141 A CB -1.192 17.865 19.000 0.095 0.000 0.818 141 A HN 0.540 nan 8.150 nan 0.000 0.443 142 Q N -0.523 119.256 119.800 -0.036 0.000 2.124 142 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 142 Q C 2.106 178.049 176.000 -0.095 0.000 0.977 142 Q CA 1.536 57.309 55.803 -0.050 0.000 0.850 142 Q CB -0.343 28.382 28.738 -0.022 0.000 0.901 142 Q HN 0.611 nan 8.270 nan 0.000 0.429 143 A N 0.594 123.327 122.820 -0.144 0.000 2.019 143 A HA -0.137 4.184 4.320 0.002 0.000 0.219 143 A C 1.713 179.166 177.584 -0.218 0.000 1.164 143 A CA 1.327 53.255 52.037 -0.181 0.000 0.644 143 A CB -0.157 18.704 19.000 -0.232 0.000 0.805 143 A HN 0.347 nan 8.150 nan 0.000 0.449 144 R N -1.270 119.067 120.500 -0.272 0.000 2.437 144 R HA 0.229 4.570 4.340 0.002 0.000 0.257 144 R C 0.250 176.458 176.300 -0.153 0.000 0.927 144 R CA 0.530 56.476 56.100 -0.257 0.000 1.078 144 R CB 0.330 30.379 30.300 -0.419 0.000 1.161 144 R HN 0.301 nan 8.270 nan 0.000 0.529 145 S N 0.558 116.190 115.700 -0.113 0.000 3.581 145 S HA -0.231 4.240 4.470 0.002 0.000 0.354 145 S C 0.304 174.875 174.600 -0.047 0.000 1.059 145 S CA 0.553 58.715 58.200 -0.064 0.000 1.060 145 S CB -1.371 61.800 63.200 -0.048 0.000 0.908 145 S HN 0.591 nan 8.310 nan 0.000 0.475 146 A N 0.914 123.702 122.820 -0.052 0.000 2.462 146 A HA 0.480 4.801 4.320 0.002 0.000 0.243 146 A C 0.616 178.206 177.584 0.011 0.000 1.076 146 A CA -0.129 51.904 52.037 -0.007 0.000 0.773 146 A CB 0.215 19.235 19.000 0.034 0.000 1.010 146 A HN 0.549 nan 8.150 nan 0.000 0.493 147 R N 0.892 121.406 120.500 0.023 0.000 2.489 147 R HA 0.343 4.685 4.340 0.002 0.000 0.287 147 R C -1.087 175.221 176.300 0.013 0.000 1.053 147 R CA -0.067 56.046 56.100 0.022 0.000 1.036 147 R CB 0.156 30.479 30.300 0.038 0.000 0.966 147 R HN 0.587 nan 8.270 nan 0.000 0.432 148 L N 5.737 126.955 121.223 -0.008 0.000 2.406 148 L HA 0.426 4.767 4.340 0.002 0.000 0.272 148 L C -1.971 174.861 176.870 -0.064 0.000 0.980 148 L CA -0.789 54.025 54.840 -0.044 0.000 0.831 148 L CB 1.793 43.820 42.059 -0.053 0.000 1.253 148 L HN 0.590 nan 8.230 nan 0.000 0.406 149 L N 5.860 127.031 121.223 -0.087 0.000 2.305 149 L HA 0.658 4.999 4.340 0.002 0.000 0.284 149 L C -1.557 175.181 176.870 -0.221 0.000 1.013 149 L CA -0.099 54.676 54.840 -0.107 0.000 0.819 149 L CB 1.345 43.376 42.059 -0.047 0.000 1.227 149 L HN 0.635 nan 8.230 nan 0.000 0.417 150 L N 6.265 127.287 121.223 -0.336 0.000 2.322 150 L HA 0.781 5.122 4.340 0.002 0.000 0.281 150 L C -0.517 176.011 176.870 -0.569 0.000 1.014 150 L CA -0.788 53.647 54.840 -0.675 0.000 0.815 150 L CB 1.902 43.202 42.059 -1.265 0.000 1.247 150 L HN 0.544 nan 8.230 nan 0.000 0.421 151 V N -1.373 118.194 119.914 -0.578 0.000 3.040 151 V HA 0.525 4.646 4.120 0.002 0.000 0.312 151 V C -0.809 175.187 176.094 -0.163 0.000 1.115 151 V CA -0.863 61.201 62.300 -0.393 0.000 0.998 151 V CB 2.125 33.451 31.823 -0.829 0.000 1.042 151 V HN 0.636 nan 8.190 nan 0.000 0.433 152 D N 2.238 122.679 120.400 0.068 0.000 2.435 152 D HA 0.479 5.120 4.640 0.002 0.000 0.230 152 D C -0.536 175.918 176.300 0.257 0.000 1.215 152 D CA 0.790 54.966 54.000 0.294 0.000 0.947 152 D CB -0.184 40.803 40.800 0.310 0.000 1.048 152 D HN 0.810 nan 8.370 nan 0.000 0.512 153 D N 1.049 121.576 120.400 0.212 0.000 2.713 153 D HA 0.472 5.114 4.640 0.002 0.000 0.306 153 D C -0.163 176.234 176.300 0.162 0.000 1.299 153 D CA -0.572 53.542 54.000 0.190 0.000 0.823 153 D CB 1.287 42.173 40.800 0.144 0.000 1.353 153 D HN 0.341 nan 8.370 nan 0.000 0.447 154 G N -1.188 107.686 108.800 0.123 0.000 2.642 154 G HA2 0.216 4.177 3.960 0.002 0.000 0.291 154 G HA3 0.216 4.177 3.960 0.002 0.000 0.291 154 G C 0.596 175.519 174.900 0.038 0.000 1.345 154 G CA 0.061 45.223 45.100 0.104 0.000 1.043 154 G HN 0.610 nan 8.290 nan 0.000 0.528 155 H N -0.909 118.139 119.070 -0.038 0.000 2.422 155 H HA -0.094 4.463 4.556 0.003 0.000 0.298 155 H C 2.640 177.941 175.328 -0.046 0.000 1.098 155 H CA 2.010 58.014 56.048 -0.073 0.000 1.315 155 H CB 0.348 30.088 29.762 -0.037 0.000 1.382 155 H HN 0.207 nan 8.280 nan 0.000 0.523 156 R N -0.029 120.450 120.500 -0.035 0.000 2.276 156 R HA 0.143 4.484 4.340 0.002 0.000 0.203 156 R C 1.428 177.687 176.300 -0.069 0.000 1.017 156 R CA 0.647 56.705 56.100 -0.070 0.000 1.010 156 R CB -1.123 29.191 30.300 0.023 0.000 0.900 156 R HN 0.557 nan 8.270 nan 0.000 0.469 157 L N -0.451 120.743 121.223 -0.048 0.000 3.737 157 L HA -0.274 4.068 4.340 0.002 0.000 0.418 157 L C 1.699 178.608 176.870 0.065 0.000 1.216 157 L CA 0.238 55.088 54.840 0.017 0.000 0.915 157 L CB -1.769 40.273 42.059 -0.028 0.000 1.834 157 L HN 0.470 nan 8.230 nan 0.000 0.943 158 G N -0.116 108.716 108.800 0.053 0.000 2.450 158 G HA2 -0.087 3.874 3.960 0.002 0.000 0.220 158 G HA3 -0.087 3.874 3.960 0.002 0.000 0.220 158 G C 1.337 176.245 174.900 0.014 0.000 1.130 158 G CA 0.841 45.960 45.100 0.032 0.000 0.760 158 G HN 0.694 nan 8.290 nan 0.000 0.557 159 A N -0.763 122.072 122.820 0.025 0.000 2.345 159 A HA 0.409 4.730 4.320 0.002 0.000 0.225 159 A C 0.936 178.274 177.584 -0.411 0.000 1.243 159 A CA 0.109 52.062 52.037 -0.141 0.000 0.875 159 A CB -0.047 18.869 19.000 -0.139 0.000 0.929 159 A HN 0.415 nan 8.150 nan 0.000 0.502 160 H N -1.871 117.202 119.070 0.004 0.000 2.549 160 H HA 0.262 4.819 4.556 0.002 0.000 0.253 160 H C 1.154 176.486 175.328 0.006 0.000 1.170 160 H CA -0.120 55.931 56.048 0.006 0.000 0.943 160 H CB 0.542 30.304 29.762 0.000 0.000 1.849 160 H HN 0.122 nan 8.280 nan 0.000 0.603 161 V N -0.051 119.886 119.914 0.038 0.000 2.343 161 V HA -0.294 3.828 4.120 0.002 0.000 0.247 161 V C 2.441 178.555 176.094 0.033 0.000 1.051 161 V CA 2.234 64.552 62.300 0.030 0.000 1.036 161 V CB -0.287 31.538 31.823 0.003 0.000 0.654 161 V HN 0.488 nan 8.190 nan 0.000 0.451 162 Q N -0.226 119.583 119.800 0.016 0.000 2.050 162 Q HA -0.196 4.146 4.340 0.002 0.000 0.202 162 Q C 2.412 178.442 176.000 0.049 0.000 0.980 162 Q CA 2.039 57.853 55.803 0.018 0.000 0.840 162 Q CB -0.777 27.961 28.738 -0.001 0.000 0.898 162 Q HN 0.802 nan 8.270 nan 0.000 0.424 163 A N 0.548 123.420 122.820 0.085 0.000 1.908 163 A HA 0.049 4.370 4.320 0.002 0.000 0.218 163 A C 2.509 180.170 177.584 0.129 0.000 1.181 163 A CA 2.237 54.348 52.037 0.123 0.000 0.627 163 A CB -1.264 17.861 19.000 0.209 0.000 0.818 163 A HN 0.838 nan 8.150 nan 0.000 0.445 164 A N -0.615 122.292 122.820 0.145 0.000 1.898 164 A HA -0.045 4.276 4.320 0.002 0.000 0.216 164 A C 2.435 180.101 177.584 0.137 0.000 1.181 164 A CA 1.988 54.150 52.037 0.209 0.000 0.620 164 A CB -0.860 18.253 19.000 0.189 0.000 0.819 164 A HN 0.457 nan 8.150 nan 0.000 0.442 165 S N -0.300 115.432 115.700 0.054 0.000 2.370 165 S HA -0.180 4.291 4.470 0.002 0.000 0.226 165 S C 2.065 176.662 174.600 -0.005 0.000 1.033 165 S CA 1.565 59.769 58.200 0.006 0.000 1.011 165 S CB -0.312 62.890 63.200 0.003 0.000 0.852 165 S HN 0.618 nan 8.310 nan 0.000 0.457 166 R N 1.198 121.707 120.500 0.014 0.000 2.075 166 R HA 0.026 4.368 4.340 0.002 0.000 0.232 166 R C 2.621 178.919 176.300 -0.004 0.000 1.126 166 R CA 1.226 57.326 56.100 0.001 0.000 0.963 166 R CB -0.521 29.793 30.300 0.022 0.000 0.858 166 R HN 0.405 nan 8.270 nan 0.000 0.435 167 A N 0.783 123.636 122.820 0.054 0.000 1.902 167 A HA -0.199 4.122 4.320 0.002 0.000 0.217 167 A C 1.948 179.512 177.584 -0.034 0.000 1.181 167 A CA 1.154 53.260 52.037 0.115 0.000 0.623 167 A CB -0.606 18.587 19.000 0.322 0.000 0.818 167 A HN 0.346 nan 8.150 nan 0.000 0.443 168 F N 1.014 120.619 119.950 -0.575 0.000 2.102 168 F HA -0.036 4.494 4.527 0.005 0.000 0.298 168 F C 2.540 178.046 175.800 -0.489 0.000 1.105 168 F CA 0.888 58.302 58.000 -0.976 0.000 1.239 168 F CB -0.691 37.569 39.000 -1.233 0.000 0.991 168 F HN 0.251 nan 8.300 nan 0.000 0.474 169 A N 0.118 122.714 122.820 -0.372 0.000 1.883 169 A HA -0.243 4.078 4.320 0.002 0.000 0.217 169 A C 2.127 179.546 177.584 -0.274 0.000 1.186 169 A CA 2.021 53.843 52.037 -0.359 0.000 0.624 169 A CB -1.004 17.889 19.000 -0.177 0.000 0.822 169 A HN 0.541 nan 8.150 nan 0.000 0.444 170 E N -0.784 119.318 120.200 -0.163 0.000 2.058 170 E HA -0.219 4.133 4.350 0.002 0.000 0.194 170 E C 1.963 178.495 176.600 -0.113 0.000 0.997 170 E CA 1.341 57.685 56.400 -0.093 0.000 0.801 170 E CB -0.324 29.358 29.700 -0.030 0.000 0.746 170 E HN 0.518 nan 8.360 nan 0.000 0.450 171 L N 1.043 122.181 121.223 -0.141 0.000 1.990 171 L HA -0.216 4.125 4.340 0.002 0.000 0.213 171 L C 2.067 178.800 176.870 -0.228 0.000 1.072 171 L CA 1.704 56.470 54.840 -0.124 0.000 0.755 171 L CB -0.423 41.599 42.059 -0.061 0.000 0.889 171 L HN 0.150 nan 8.230 nan 0.000 0.432 172 L N -1.135 119.802 121.223 -0.477 0.000 2.042 172 L HA -0.271 4.071 4.340 0.002 0.000 0.210 172 L C 2.631 179.435 176.870 -0.109 0.000 1.076 172 L CA 1.519 56.051 54.840 -0.514 0.000 0.749 172 L CB -0.879 40.593 42.059 -0.978 0.000 0.893 172 L HN 0.275 nan 8.230 nan 0.000 0.432 173 Q N -0.582 119.155 119.800 -0.105 0.000 2.364 173 Q HA -0.109 4.232 4.340 0.002 0.000 0.207 173 Q C 2.344 178.358 176.000 0.023 0.000 0.970 173 Q CA 1.099 56.903 55.803 0.002 0.000 0.888 173 Q CB -0.409 28.316 28.738 -0.022 0.000 0.951 173 Q HN 0.829 nan 8.270 nan 0.000 0.469 174 S N -1.063 114.640 115.700 0.006 0.000 2.558 174 S HA 0.167 4.638 4.470 0.002 0.000 0.217 174 S C 0.781 175.414 174.600 0.054 0.000 0.975 174 S CA -0.170 58.044 58.200 0.024 0.000 0.912 174 S CB -0.187 63.020 63.200 0.012 0.000 0.776 174 S HN 0.414 nan 8.310 nan 0.000 0.526 175 L N 0.000 121.281 121.223 0.097 0.000 2.949 175 L HA 0.000 4.341 4.340 0.002 0.000 0.249 175 L CA 0.000 54.924 54.840 0.139 0.000 0.813 175 L CB 0.000 42.207 42.059 0.246 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502