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 1tug_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 T N 0.503 115.063 114.554 0.010 0.000 2.525 2 T HA -0.154 4.196 4.350 -0.000 0.000 0.239 2 T C 0.271 174.999 174.700 0.047 0.000 1.047 2 T CA 0.857 62.977 62.100 0.032 0.000 1.215 2 T CB -0.556 68.332 68.868 0.034 0.000 1.025 2 T HN 0.341 nan 8.240 nan 0.000 0.487 3 H N 2.859 121.922 119.070 -0.012 0.000 4.158 3 H HA 0.005 4.561 4.556 -0.000 0.000 0.186 3 H C -0.044 175.284 175.328 0.000 0.000 0.890 3 H CA 0.463 56.506 56.048 -0.008 0.000 1.373 3 H CB -0.325 29.431 29.762 -0.011 0.000 1.595 3 H HN 0.524 nan 8.280 nan 0.000 0.739 4 D N 2.744 123.105 120.400 -0.065 0.000 2.438 4 D HA 0.169 4.809 4.640 -0.000 0.000 0.257 4 D C 0.370 176.635 176.300 -0.058 0.000 1.148 4 D CA -0.345 53.645 54.000 -0.016 0.000 0.902 4 D CB 0.439 41.239 40.800 0.001 0.000 1.062 4 D HN 0.590 nan 8.370 nan 0.000 0.518 5 N N 1.433 120.112 118.700 -0.035 0.000 2.510 5 N HA 0.084 4.824 4.740 -0.000 0.000 0.186 5 N C 0.899 176.416 175.510 0.011 0.000 1.051 5 N CA 0.183 53.218 53.050 -0.025 0.000 0.877 5 N CB 0.905 39.380 38.487 -0.020 0.000 1.183 5 N HN 0.171 nan 8.380 nan 0.000 0.443 6 K N -0.029 120.391 120.400 0.034 0.000 4.563 6 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 6 K C -0.390 176.229 176.600 0.033 0.000 1.045 6 K CA -0.260 56.047 56.287 0.033 0.000 1.901 6 K CB 0.602 33.126 32.500 0.040 0.000 3.095 6 K HN -0.134 nan 8.250 nan 0.000 0.770 7 L N -0.495 120.750 121.223 0.038 0.000 2.656 7 L HA 0.182 4.521 4.340 -0.000 0.000 0.252 7 L C -0.572 176.320 176.870 0.037 0.000 1.129 7 L CA -0.319 54.542 54.840 0.035 0.000 0.962 7 L CB 1.460 43.536 42.059 0.027 0.000 1.565 7 L HN 0.613 nan 8.230 nan 0.000 0.389 8 Q N -0.381 119.439 119.800 0.034 0.000 2.452 8 Q HA -0.192 4.147 4.340 -0.000 0.000 0.248 8 Q C -0.499 175.520 176.000 0.032 0.000 0.874 8 Q CA 0.503 56.325 55.803 0.030 0.000 1.208 8 Q CB -0.637 28.115 28.738 0.023 0.000 1.569 8 Q HN 0.354 nan 8.270 nan 0.000 0.579 9 V N 2.199 122.138 119.914 0.042 0.000 2.814 9 V HA -0.095 4.025 4.120 -0.000 0.000 0.307 9 V C 0.407 176.521 176.094 0.034 0.000 1.089 9 V CA 1.048 63.377 62.300 0.048 0.000 1.212 9 V CB 0.683 32.541 31.823 0.059 0.000 0.912 9 V HN 0.305 nan 8.190 nan 0.000 0.497 10 E N 5.751 125.966 120.200 0.025 0.000 2.493 10 E HA 0.372 4.722 4.350 -0.000 0.000 0.255 10 E C 0.393 176.992 176.600 -0.003 0.000 0.999 10 E CA 0.468 56.870 56.400 0.004 0.000 0.934 10 E CB 0.693 30.393 29.700 -0.001 0.000 0.940 10 E HN 0.722 nan 8.360 nan 0.000 0.473 11 A N 4.393 127.192 122.820 -0.036 0.000 1.795 11 A HA 0.637 4.957 4.320 -0.000 0.000 0.182 11 A C 0.204 177.708 177.584 -0.133 0.000 2.073 11 A CA 0.293 52.289 52.037 -0.068 0.000 1.402 11 A CB -0.187 18.770 19.000 -0.071 0.000 0.977 11 A HN 1.109 nan 8.150 nan 0.000 0.648 12 I N -3.479 116.944 120.570 -0.245 0.000 8.267 12 I HA -0.149 4.020 4.170 -0.000 0.000 0.310 12 I C 0.011 175.821 176.117 -0.513 0.000 1.867 12 I CA 0.705 61.828 61.300 -0.294 0.000 2.029 12 I CB -0.966 36.942 38.000 -0.153 0.000 3.798 12 I HN 0.720 nan 8.210 nan 0.000 0.183 13 K N 3.544 123.656 120.400 -0.480 0.000 2.240 13 K HA 0.352 4.672 4.320 -0.000 0.000 0.202 13 K C 0.864 177.416 176.600 -0.081 0.000 1.053 13 K CA 0.474 56.510 56.287 -0.418 0.000 0.973 13 K CB 0.307 32.690 32.500 -0.195 0.000 0.924 13 K HN 0.776 nan 8.250 nan 0.000 0.477 14 R N 0.134 120.606 120.500 -0.048 0.000 2.686 14 R HA 0.514 4.854 4.340 -0.000 0.000 0.283 14 R C -0.877 175.410 176.300 -0.022 0.000 0.978 14 R CA -0.105 56.021 56.100 0.043 0.000 0.897 14 R CB 2.178 32.504 30.300 0.044 0.000 1.192 14 R HN 0.425 nan 8.270 nan 0.000 0.457 15 G N 0.763 109.630 108.800 0.112 0.000 2.291 15 G HA2 0.041 4.001 3.960 -0.000 0.000 0.249 15 G HA3 0.041 4.001 3.960 -0.000 0.000 0.249 15 G C -1.442 173.625 174.900 0.278 0.000 1.340 15 G CA -0.569 44.503 45.100 -0.046 0.000 1.017 15 G HN 0.584 nan 8.290 nan 0.000 0.470 16 T N 0.006 114.639 114.554 0.132 0.000 2.841 16 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 16 T C -0.714 174.022 174.700 0.060 0.000 1.000 16 T CA -0.316 61.874 62.100 0.150 0.000 0.977 16 T CB 1.899 70.858 68.868 0.152 0.000 0.979 16 T HN 0.866 nan 8.240 nan 0.000 0.446 17 V N 4.762 124.706 119.914 0.049 0.000 2.378 17 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 17 V C -0.390 175.715 176.094 0.019 0.000 1.016 17 V CA -0.724 61.589 62.300 0.021 0.000 0.840 17 V CB 1.217 33.047 31.823 0.012 0.000 0.994 17 V HN 0.778 nan 8.190 nan 0.000 0.431 18 I N 4.621 125.197 120.570 0.010 0.000 2.306 18 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 18 I C -0.095 176.027 176.117 0.010 0.000 1.036 18 I CA -0.007 61.300 61.300 0.011 0.000 1.221 18 I CB 0.995 38.995 38.000 0.001 0.000 1.385 18 I HN 0.492 nan 8.210 nan 0.000 0.472 19 D N 3.980 124.393 120.400 0.022 0.000 2.442 19 D HA 0.305 4.945 4.640 -0.000 0.000 0.254 19 D C 0.443 176.784 176.300 0.068 0.000 1.069 19 D CA -0.075 53.917 54.000 -0.014 0.000 1.017 19 D CB 0.745 41.505 40.800 -0.066 0.000 1.172 19 D HN 0.445 nan 8.370 nan 0.000 0.561 20 H N -0.291 118.794 119.070 0.025 0.000 2.770 20 H HA -0.151 4.405 4.556 -0.000 0.000 0.309 20 H C -0.265 175.082 175.328 0.031 0.000 1.206 20 H CA 0.177 56.240 56.048 0.027 0.000 1.147 20 H CB -1.419 28.355 29.762 0.021 0.000 1.422 20 H HN 0.179 nan 8.280 nan 0.000 0.420 21 I N 1.310 121.933 120.570 0.089 0.000 2.529 21 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 21 I C -1.476 174.695 176.117 0.089 0.000 1.082 21 I CA -3.005 58.346 61.300 0.085 0.000 1.406 21 I CB 0.062 38.101 38.000 0.065 0.000 1.405 21 I HN -0.083 nan 8.210 nan 0.000 0.548 22 P HA 0.090 nan 4.420 nan 0.000 0.267 22 P C -0.509 176.838 177.300 0.078 0.000 1.200 22 P CA -0.260 62.891 63.100 0.086 0.000 0.772 22 P CB 0.462 32.214 31.700 0.087 0.000 0.855 23 A N 3.311 126.171 122.820 0.067 0.000 2.540 23 A HA 0.014 4.334 4.320 -0.000 0.000 0.239 23 A C 0.908 178.530 177.584 0.065 0.000 1.061 23 A CA 0.414 52.486 52.037 0.059 0.000 0.758 23 A CB -0.505 18.523 19.000 0.048 0.000 0.991 23 A HN 0.682 nan 8.150 nan 0.000 0.502 24 Q N -0.344 119.496 119.800 0.068 0.000 2.311 24 Q HA -0.228 4.112 4.340 -0.000 0.000 0.178 24 Q C 0.829 176.893 176.000 0.106 0.000 0.596 24 Q CA 1.770 57.620 55.803 0.078 0.000 1.377 24 Q CB -1.853 26.920 28.738 0.058 0.000 1.372 24 Q HN 0.792 nan 8.270 nan 0.000 0.896 25 I N 0.094 120.727 120.570 0.104 0.000 2.716 25 I HA -0.003 4.167 4.170 -0.000 0.000 0.259 25 I C 2.376 178.552 176.117 0.099 0.000 1.172 25 I CA 1.499 62.868 61.300 0.114 0.000 1.478 25 I CB -0.440 37.640 38.000 0.132 0.000 1.104 25 I HN 0.324 nan 8.210 nan 0.000 0.439 26 G N 0.610 109.469 108.800 0.099 0.000 2.553 26 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.218 26 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.218 26 G C 1.765 176.717 174.900 0.087 0.000 1.195 26 G CA 1.087 46.237 45.100 0.083 0.000 0.779 26 G HN 0.362 nan 8.290 nan 0.000 0.577 27 F N 1.669 121.621 119.950 0.004 0.000 2.069 27 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 27 F C 2.770 178.562 175.800 -0.015 0.000 1.113 27 F CA 2.149 60.146 58.000 -0.005 0.000 1.214 27 F CB -0.246 38.749 39.000 -0.008 0.000 0.978 27 F HN 0.063 nan 8.300 nan 0.000 0.474 28 K N 0.170 120.565 120.400 -0.008 0.000 2.127 28 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 28 K C 2.006 178.475 176.600 -0.218 0.000 1.047 28 K CA 2.040 58.252 56.287 -0.125 0.000 0.927 28 K CB -0.479 31.988 32.500 -0.055 0.000 0.716 28 K HN 0.381 nan 8.250 nan 0.000 0.450 29 L N 0.618 121.774 121.223 -0.113 0.000 2.217 29 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 29 L C 2.176 179.038 176.870 -0.014 0.000 1.107 29 L CA 0.617 55.474 54.840 0.029 0.000 0.783 29 L CB -0.345 41.742 42.059 0.047 0.000 0.919 29 L HN 0.160 nan 8.230 nan 0.000 0.442 30 L N -0.894 120.221 121.223 -0.180 0.000 2.056 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 30 L C 2.731 179.427 176.870 -0.290 0.000 1.078 30 L CA 1.067 55.774 54.840 -0.223 0.000 0.749 30 L CB -0.644 41.244 42.059 -0.286 0.000 0.901 30 L HN 0.260 nan 8.230 nan 0.000 0.433 31 S N 0.707 116.115 115.700 -0.486 0.000 2.363 31 S HA -0.210 4.260 4.470 -0.000 0.000 0.218 31 S C 1.939 176.385 174.600 -0.256 0.000 1.035 31 S CA 1.274 59.235 58.200 -0.397 0.000 1.043 31 S CB -0.673 62.281 63.200 -0.410 0.000 0.986 31 S HN 0.149 nan 8.310 nan 0.000 0.423 32 L N 0.175 121.216 121.223 -0.303 0.000 1.971 32 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 32 L C 1.816 178.392 176.870 -0.490 0.000 1.072 32 L CA 1.688 56.251 54.840 -0.461 0.000 0.758 32 L CB -0.525 41.085 42.059 -0.748 0.000 0.889 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 F N -0.182 119.689 119.950 -0.131 0.000 2.692 33 F HA 0.137 4.664 4.527 -0.000 0.000 0.303 33 F C 0.611 176.369 175.800 -0.070 0.000 1.114 33 F CA -0.428 57.528 58.000 -0.074 0.000 1.361 33 F CB -0.442 38.525 39.000 -0.056 0.000 1.063 33 F HN -0.079 nan 8.300 nan 0.000 0.550 34 K N 0.797 121.200 120.400 0.006 0.000 3.451 34 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 34 K C 0.541 177.144 176.600 0.005 0.000 0.944 34 K CA 0.207 56.483 56.287 -0.019 0.000 0.734 34 K CB -1.931 30.559 32.500 -0.017 0.000 1.437 34 K HN 0.486 nan 8.250 nan 0.000 0.454 35 L N 0.179 121.401 121.223 -0.001 0.000 2.509 35 L HA -0.060 4.280 4.340 -0.000 0.000 0.222 35 L C 2.375 179.233 176.870 -0.019 0.000 1.123 35 L CA 1.404 56.244 54.840 0.000 0.000 0.856 35 L CB -0.136 41.922 42.059 -0.001 0.000 0.985 35 L HN 0.529 nan 8.230 nan 0.000 0.456 36 T N -4.515 110.020 114.554 -0.032 0.000 3.067 36 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 36 T C 0.934 175.621 174.700 -0.021 0.000 1.105 36 T CA -0.087 61.995 62.100 -0.029 0.000 1.104 36 T CB -0.118 68.730 68.868 -0.034 0.000 0.925 36 T HN 0.197 nan 8.240 nan 0.000 0.498 37 E N 2.226 122.415 120.200 -0.019 0.000 2.443 37 E HA 0.158 4.508 4.350 -0.000 0.000 0.310 37 E C -0.414 176.178 176.600 -0.014 0.000 1.202 37 E CA 0.125 56.517 56.400 -0.014 0.000 1.301 37 E CB -0.365 29.328 29.700 -0.011 0.000 1.104 37 E HN 0.282 nan 8.360 nan 0.000 0.487 38 T N 0.712 115.255 114.554 -0.017 0.000 2.932 38 T HA 0.089 4.439 4.350 -0.000 0.000 0.318 38 T C -0.243 174.444 174.700 -0.022 0.000 1.265 38 T CA -0.839 61.248 62.100 -0.021 0.000 1.036 38 T CB 1.266 70.117 68.868 -0.027 0.000 1.209 38 T HN 0.251 nan 8.240 nan 0.000 0.484 39 D N 1.583 121.969 120.400 -0.023 0.000 2.349 39 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 39 D C 0.710 176.994 176.300 -0.027 0.000 1.029 39 D CA 0.159 54.147 54.000 -0.022 0.000 0.879 39 D CB 0.188 40.977 40.800 -0.019 0.000 0.906 39 D HN 0.283 nan 8.370 nan 0.000 0.528 40 Q N 0.515 120.294 119.800 -0.035 0.000 2.396 40 Q HA 0.240 4.580 4.340 -0.000 0.000 0.221 40 Q C -0.251 175.726 176.000 -0.039 0.000 1.025 40 Q CA -0.536 55.240 55.803 -0.044 0.000 0.946 40 Q CB 0.909 29.611 28.738 -0.061 0.000 1.224 40 Q HN 0.031 nan 8.270 nan 0.000 0.539 41 R N 1.907 122.381 120.500 -0.044 0.000 2.221 41 R HA 0.397 4.737 4.340 -0.000 0.000 0.327 41 R C -0.937 175.339 176.300 -0.039 0.000 1.033 41 R CA -0.146 55.931 56.100 -0.038 0.000 0.887 41 R CB 0.216 30.493 30.300 -0.037 0.000 1.057 41 R HN 0.594 nan 8.270 nan 0.000 0.455 42 I N 2.787 123.339 120.570 -0.030 0.000 2.530 42 I HA 0.362 4.532 4.170 -0.000 0.000 0.297 42 I C -0.339 175.764 176.117 -0.023 0.000 1.011 42 I CA -0.888 60.395 61.300 -0.028 0.000 1.107 42 I CB 2.444 40.430 38.000 -0.023 0.000 1.285 42 I HN 0.519 nan 8.210 nan 0.000 0.436 43 T N 5.840 120.379 114.554 -0.024 0.000 2.876 43 T HA 0.733 5.083 4.350 -0.000 0.000 0.289 43 T C -0.555 174.134 174.700 -0.017 0.000 1.014 43 T CA -0.437 61.650 62.100 -0.021 0.000 0.986 43 T CB 2.138 70.990 68.868 -0.027 0.000 1.021 43 T HN 0.236 nan 8.240 nan 0.000 0.458 44 I N 1.409 121.971 120.570 -0.013 0.000 2.619 44 I HA 0.642 4.811 4.170 -0.000 0.000 0.292 44 I C 0.223 176.331 176.117 -0.015 0.000 1.100 44 I CA -0.409 60.888 61.300 -0.006 0.000 1.043 44 I CB 2.390 40.397 38.000 0.012 0.000 1.239 44 I HN 0.828 nan 8.210 nan 0.000 0.420 45 G N 6.266 115.056 108.800 -0.016 0.000 2.644 45 G HA2 0.720 4.680 3.960 -0.000 0.000 0.300 45 G HA3 0.720 4.680 3.960 -0.000 0.000 0.300 45 G C -1.133 173.761 174.900 -0.011 0.000 1.395 45 G CA -0.403 44.677 45.100 -0.033 0.000 0.964 45 G HN 0.405 nan 8.290 nan 0.000 0.511 46 L N 2.027 123.246 121.223 -0.007 0.000 2.325 46 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 46 L C 0.214 177.086 176.870 0.003 0.000 1.023 46 L CA -1.076 53.771 54.840 0.012 0.000 0.811 46 L CB 1.464 43.538 42.059 0.025 0.000 1.249 46 L HN 0.521 nan 8.230 nan 0.000 0.431 47 N N 1.992 120.702 118.700 0.016 0.000 2.738 47 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 47 N C -0.798 174.724 175.510 0.020 0.000 1.047 47 N CA 0.683 53.744 53.050 0.018 0.000 0.707 47 N CB -1.004 37.490 38.487 0.011 0.000 0.937 47 N HN 0.471 nan 8.380 nan 0.000 0.545 48 L N 0.981 122.219 121.223 0.025 0.000 2.395 48 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 48 L C -1.413 175.505 176.870 0.081 0.000 1.133 48 L CA -1.515 53.357 54.840 0.053 0.000 0.812 48 L CB 0.597 42.686 42.059 0.050 0.000 1.125 48 L HN -0.108 nan 8.230 nan 0.000 0.452 49 P HA -0.000 nan 4.420 nan 0.000 0.267 49 P C -0.123 177.211 177.300 0.056 0.000 1.328 49 P CA -0.141 63.008 63.100 0.081 0.000 0.990 49 P CB 0.505 32.254 31.700 0.081 0.000 1.168 50 S N 3.068 118.800 115.700 0.053 0.000 2.558 50 S HA 0.057 4.527 4.470 -0.000 0.000 0.291 50 S C 2.029 176.670 174.600 0.068 0.000 1.306 50 S CA 0.419 58.656 58.200 0.061 0.000 1.056 50 S CB -0.171 63.080 63.200 0.085 0.000 0.836 50 S HN 0.541 nan 8.310 nan 0.000 0.504 51 G N 3.387 112.249 108.800 0.103 0.000 2.843 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.232 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.232 51 G C 1.179 176.126 174.900 0.079 0.000 1.186 51 G CA 1.490 46.668 45.100 0.131 0.000 0.766 51 G HN 0.820 nan 8.290 nan 0.000 0.647 52 E N -1.102 119.144 120.200 0.077 0.000 2.156 52 E HA 0.235 4.585 4.350 -0.000 0.000 0.225 52 E C 0.529 177.152 176.600 0.038 0.000 0.906 52 E CA 0.056 56.482 56.400 0.044 0.000 0.988 52 E CB 0.023 29.742 29.700 0.033 0.000 1.151 52 E HN 0.188 nan 8.360 nan 0.000 0.504 53 M N -0.108 119.515 119.600 0.037 0.000 2.383 53 M HA 0.439 4.919 4.480 -0.000 0.000 0.325 53 M C 0.173 176.497 176.300 0.039 0.000 1.092 53 M CA -0.142 55.177 55.300 0.033 0.000 0.961 53 M CB 0.917 33.531 32.600 0.024 0.000 1.672 53 M HN 0.490 nan 8.290 nan 0.000 0.438 54 G N 4.095 112.918 108.800 0.038 0.000 2.483 54 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.521 54 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.521 54 G C -1.117 173.811 174.900 0.046 0.000 1.278 54 G CA -1.052 44.072 45.100 0.040 0.000 0.965 54 G HN 0.813 nan 8.290 nan 0.000 0.504 55 R N -0.188 120.340 120.500 0.047 0.000 2.720 55 R HA 0.823 5.163 4.340 -0.000 0.000 0.272 55 R C -0.396 175.935 176.300 0.053 0.000 0.991 55 R CA -0.812 55.316 56.100 0.047 0.000 1.010 55 R CB 1.820 32.143 30.300 0.039 0.000 1.141 55 R HN 0.895 nan 8.270 nan 0.000 0.494 56 K N -0.437 119.990 120.400 0.046 0.000 2.546 56 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 56 K C -1.641 174.975 176.600 0.028 0.000 0.937 56 K CA -0.933 55.382 56.287 0.046 0.000 0.833 56 K CB 1.474 34.004 32.500 0.050 0.000 1.378 56 K HN 0.297 nan 8.250 nan 0.000 0.432 57 D N 0.906 121.327 120.400 0.034 0.000 2.348 57 D HA 0.544 5.183 4.640 -0.000 0.000 0.249 57 D C -0.716 175.588 176.300 0.006 0.000 1.110 57 D CA -0.359 53.657 54.000 0.026 0.000 0.967 57 D CB 1.368 42.196 40.800 0.046 0.000 1.139 57 D HN 0.552 nan 8.370 nan 0.000 0.466 58 L N -0.378 120.845 121.223 0.000 0.000 2.472 58 L HA 0.612 4.951 4.340 -0.000 0.000 0.260 58 L C -1.890 174.976 176.870 -0.007 0.000 0.963 58 L CA -0.479 54.354 54.840 -0.013 0.000 0.829 58 L CB 1.763 43.802 42.059 -0.032 0.000 1.348 58 L HN 0.340 nan 8.230 nan 0.000 0.408 59 I N 3.083 123.648 120.570 -0.007 0.000 2.533 59 I HA 0.511 4.680 4.170 -0.000 0.000 0.290 59 I C -0.757 175.354 176.117 -0.010 0.000 1.056 59 I CA -0.609 60.686 61.300 -0.008 0.000 1.057 59 I CB 2.152 40.148 38.000 -0.007 0.000 1.240 59 I HN 0.548 nan 8.210 nan 0.000 0.423 60 K N 7.065 127.456 120.400 -0.015 0.000 2.450 60 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 60 K C -1.266 175.319 176.600 -0.026 0.000 0.953 60 K CA -0.576 55.700 56.287 -0.018 0.000 0.844 60 K CB 2.372 34.856 32.500 -0.025 0.000 1.103 60 K HN 0.426 nan 8.250 nan 0.000 0.429 61 I N 2.396 122.952 120.570 -0.025 0.000 2.437 61 I HA 0.104 4.274 4.170 -0.000 0.000 0.279 61 I C 0.051 176.124 176.117 -0.073 0.000 1.028 61 I CA -0.715 60.559 61.300 -0.043 0.000 1.142 61 I CB 1.443 39.420 38.000 -0.038 0.000 1.266 61 I HN 0.515 nan 8.210 nan 0.000 0.461 62 E N 5.122 125.271 120.200 -0.084 0.000 2.568 62 E HA -0.083 4.267 4.350 -0.000 0.000 0.262 62 E C 0.361 176.854 176.600 -0.178 0.000 0.961 62 E CA 0.644 56.977 56.400 -0.112 0.000 0.945 62 E CB 0.069 29.715 29.700 -0.089 0.000 0.924 62 E HN 0.584 nan 8.360 nan 0.000 0.467 63 N N 1.841 120.389 118.700 -0.253 0.000 2.693 63 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 63 N C -1.151 174.068 175.510 -0.485 0.000 1.033 63 N CA 0.905 53.719 53.050 -0.393 0.000 0.747 63 N CB -0.876 37.477 38.487 -0.225 0.000 0.964 63 N HN 0.277 nan 8.380 nan 0.000 0.540 64 T N 0.646 114.895 114.554 -0.509 0.000 2.890 64 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 64 T C -0.556 173.956 174.700 -0.313 0.000 0.993 64 T CA -0.479 61.407 62.100 -0.357 0.000 0.979 64 T CB 0.806 69.581 68.868 -0.155 0.000 0.967 64 T HN 0.113 nan 8.240 nan 0.000 0.441 65 F N 2.776 122.719 119.950 -0.012 0.000 2.507 65 F HA 0.764 5.291 4.527 -0.000 0.000 0.327 65 F C -0.112 175.680 175.800 -0.014 0.000 1.068 65 F CA -1.423 56.569 58.000 -0.013 0.000 0.965 65 F CB 1.427 40.422 39.000 -0.009 0.000 1.192 65 F HN 0.258 nan 8.300 nan 0.000 0.476 66 L N 0.245 121.580 121.223 0.187 0.000 2.354 66 L HA 0.599 4.938 4.340 -0.000 0.000 0.264 66 L C -0.081 176.820 176.870 0.052 0.000 1.008 66 L CA -1.115 53.776 54.840 0.086 0.000 0.819 66 L CB 1.669 43.750 42.059 0.037 0.000 1.339 66 L HN 0.613 nan 8.230 nan 0.000 0.420 67 S N -0.688 115.033 115.700 0.034 0.000 2.576 67 S HA 0.075 4.545 4.470 -0.000 0.000 0.272 67 S C 0.783 175.384 174.600 0.002 0.000 1.352 67 S CA -0.044 58.168 58.200 0.019 0.000 1.021 67 S CB 0.569 63.782 63.200 0.022 0.000 0.887 67 S HN 0.804 nan 8.310 nan 0.000 0.542 68 E N 1.155 121.354 120.200 -0.002 0.000 2.160 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 68 E C 0.969 177.564 176.600 -0.008 0.000 0.991 68 E CA 1.469 57.863 56.400 -0.009 0.000 0.810 68 E CB -0.260 29.434 29.700 -0.009 0.000 0.742 68 E HN 0.705 nan 8.360 nan 0.000 0.466 69 D N 0.804 121.205 120.400 0.001 0.000 2.194 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 69 D C 1.911 178.213 176.300 0.003 0.000 0.964 69 D CA 0.682 54.687 54.000 0.009 0.000 0.846 69 D CB -0.162 40.650 40.800 0.021 0.000 0.962 69 D HN 0.168 nan 8.370 nan 0.000 0.490 70 Q N 0.703 120.499 119.800 -0.007 0.000 1.975 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 70 Q C 2.383 178.321 176.000 -0.103 0.000 0.990 70 Q CA 1.111 56.890 55.803 -0.041 0.000 0.845 70 Q CB -0.206 28.515 28.738 -0.028 0.000 0.913 70 Q HN 0.007 nan 8.270 nan 0.000 0.420 71 V N 1.389 121.259 119.914 -0.073 0.000 2.277 71 V HA -0.350 3.769 4.120 -0.000 0.000 0.253 71 V C 1.541 177.592 176.094 -0.071 0.000 1.067 71 V CA 2.289 64.546 62.300 -0.072 0.000 1.047 71 V CB -0.551 31.249 31.823 -0.038 0.000 0.649 71 V HN 0.440 nan 8.190 nan 0.000 0.447 72 D N -1.322 119.051 120.400 -0.044 0.000 2.183 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 72 D C 2.347 178.637 176.300 -0.017 0.000 0.969 72 D CA 0.540 54.525 54.000 -0.024 0.000 0.842 72 D CB -0.249 40.546 40.800 -0.007 0.000 0.957 72 D HN 0.349 nan 8.370 nan 0.000 0.484 73 Q N 0.138 119.921 119.800 -0.028 0.000 2.152 73 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 73 Q C 2.309 178.334 176.000 0.043 0.000 0.985 73 Q CA 0.784 56.607 55.803 0.033 0.000 0.863 73 Q CB -0.434 28.283 28.738 -0.034 0.000 0.904 73 Q HN 0.438 nan 8.270 nan 0.000 0.422 74 L N -0.546 120.609 121.223 -0.114 0.000 2.465 74 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 74 L C 2.183 179.090 176.870 0.060 0.000 1.145 74 L CA 0.583 55.415 54.840 -0.013 0.000 0.834 74 L CB -0.761 41.238 42.059 -0.100 0.000 0.944 74 L HN -0.003 nan 8.230 nan 0.000 0.451 75 A N 0.236 123.056 122.820 -0.001 0.000 2.186 75 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 75 A C 2.182 179.713 177.584 -0.090 0.000 1.159 75 A CA 1.167 53.185 52.037 -0.032 0.000 0.680 75 A CB -0.311 18.666 19.000 -0.039 0.000 0.787 75 A HN 0.321 nan 8.150 nan 0.000 0.467 76 L N -2.143 118.961 121.223 -0.200 0.000 2.416 76 L HA 0.123 4.463 4.340 -0.000 0.000 0.216 76 L C 1.438 177.991 176.870 -0.528 0.000 1.098 76 L CA 1.520 56.097 54.840 -0.438 0.000 0.840 76 L CB -0.914 40.749 42.059 -0.660 0.000 0.981 76 L HN 0.613 nan 8.230 nan 0.000 0.462 77 Y N -1.470 118.885 120.300 0.092 0.000 2.535 77 Y HA 0.516 5.066 4.550 0.000 0.000 0.264 77 Y C 1.015 176.955 175.900 0.067 0.000 1.087 77 Y CA 0.178 58.334 58.100 0.093 0.000 1.285 77 Y CB 0.176 38.717 38.460 0.135 0.000 1.200 77 Y HN 0.030 nan 8.280 nan 0.000 0.514 78 A N 1.127 124.059 122.820 0.186 0.000 3.158 78 A HA 0.398 4.718 4.320 -0.000 0.000 0.302 78 A C -2.356 175.264 177.584 0.060 0.000 1.162 78 A CA -0.902 51.203 52.037 0.113 0.000 0.824 78 A CB 0.399 19.468 19.000 0.115 0.000 1.322 78 A HN -0.029 nan 8.150 nan 0.000 0.510 79 P HA -0.095 nan 4.420 nan 0.000 0.221 79 P C 1.034 178.338 177.300 0.005 0.000 1.155 79 P CA 0.991 64.094 63.100 0.004 0.000 0.812 79 P CB 0.486 32.178 31.700 -0.013 0.000 0.801 80 Q N 0.132 119.942 119.800 0.016 0.000 2.311 80 Q HA 0.167 4.507 4.340 -0.000 0.000 0.203 80 Q C 1.029 177.045 176.000 0.027 0.000 0.954 80 Q CA 0.063 55.870 55.803 0.006 0.000 0.885 80 Q CB -1.135 27.607 28.738 0.006 0.000 0.963 80 Q HN 0.143 nan 8.270 nan 0.000 0.471 81 A N 0.694 123.549 122.820 0.057 0.000 2.577 81 A HA 0.227 4.546 4.320 -0.000 0.000 0.233 81 A C 0.428 178.052 177.584 0.066 0.000 1.076 81 A CA 1.019 53.106 52.037 0.084 0.000 0.767 81 A CB -0.044 18.994 19.000 0.062 0.000 1.017 81 A HN 0.302 nan 8.150 nan 0.000 0.511 82 T N -0.839 113.770 114.554 0.093 0.000 2.916 82 T HA 0.563 4.912 4.350 -0.000 0.000 0.298 82 T C -0.871 173.859 174.700 0.050 0.000 1.031 82 T CA -0.596 61.543 62.100 0.065 0.000 0.993 82 T CB 1.055 69.974 68.868 0.085 0.000 1.045 82 T HN 0.887 nan 8.240 nan 0.000 0.454 83 V N 4.795 124.724 119.914 0.025 0.000 2.427 83 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 83 V C -0.083 176.019 176.094 0.014 0.000 1.034 83 V CA -0.967 61.343 62.300 0.016 0.000 0.893 83 V CB 1.312 33.137 31.823 0.002 0.000 0.982 83 V HN 0.918 nan 8.190 nan 0.000 0.452 84 N N 4.021 122.734 118.700 0.021 0.000 2.342 84 N HA 0.440 5.180 4.740 -0.000 0.000 0.293 84 N C -0.473 175.050 175.510 0.021 0.000 1.026 84 N CA -0.661 52.399 53.050 0.016 0.000 0.857 84 N CB 2.625 41.127 38.487 0.026 0.000 1.256 84 N HN 0.510 nan 8.380 nan 0.000 0.484 85 R N 1.903 122.386 120.500 -0.028 0.000 3.585 85 R HA 0.251 4.591 4.340 -0.000 0.000 0.324 85 R C 0.377 176.627 176.300 -0.083 0.000 1.372 85 R CA -0.424 55.611 56.100 -0.108 0.000 1.291 85 R CB -0.211 29.918 30.300 -0.285 0.000 1.470 85 R HN 0.639 nan 8.270 nan 0.000 0.633 86 I N -1.891 118.711 120.570 0.054 0.000 2.752 86 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 86 I C -0.314 175.891 176.117 0.147 0.000 1.188 86 I CA 0.302 61.645 61.300 0.071 0.000 1.427 86 I CB 0.637 38.673 38.000 0.060 0.000 1.365 86 I HN 0.005 nan 8.210 nan 0.000 0.585 87 D N 4.309 124.775 120.400 0.110 0.000 2.966 87 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 87 D C -0.396 175.982 176.300 0.130 0.000 1.292 87 D CA -0.365 53.723 54.000 0.146 0.000 0.907 87 D CB 1.240 42.117 40.800 0.127 0.000 1.621 87 D HN 0.816 nan 8.370 nan 0.000 0.557 88 N N 2.872 121.667 118.700 0.158 0.000 2.776 88 N HA -0.278 4.462 4.740 -0.000 0.000 0.250 88 N C -0.446 175.271 175.510 0.345 0.000 1.112 88 N CA 1.433 54.610 53.050 0.213 0.000 0.733 88 N CB -1.494 37.072 38.487 0.132 0.000 1.097 88 N HN 0.650 nan 8.380 nan 0.000 0.558 89 Y N -4.288 116.035 120.300 0.039 0.000 4.928 89 Y HA -0.343 4.207 4.550 -0.000 0.000 0.272 89 Y C 0.365 176.283 175.900 0.029 0.000 0.889 89 Y CA 1.187 59.306 58.100 0.032 0.000 1.783 89 Y CB -1.326 37.148 38.460 0.023 0.000 1.218 89 Y HN 0.512 nan 8.280 nan 0.000 0.500 90 E N 0.405 120.697 120.200 0.155 0.000 2.222 90 E HA 0.603 4.953 4.350 -0.000 0.000 0.267 90 E C -0.615 176.019 176.600 0.057 0.000 0.884 90 E CA -0.789 55.669 56.400 0.095 0.000 0.764 90 E CB 1.553 31.299 29.700 0.078 0.000 1.169 90 E HN 0.023 nan 8.360 nan 0.000 0.413 91 V N 6.125 126.064 119.914 0.041 0.000 2.324 91 V HA -0.000 4.120 4.120 -0.000 0.000 0.244 91 V C 1.072 177.168 176.094 0.004 0.000 1.144 91 V CA 0.343 62.656 62.300 0.022 0.000 1.158 91 V CB -0.468 31.369 31.823 0.023 0.000 1.254 91 V HN 0.715 nan 8.190 nan 0.000 0.492 92 V N 1.382 121.288 119.914 -0.014 0.000 3.129 92 V HA 0.396 4.516 4.120 -0.000 0.000 0.259 92 V C 1.078 177.145 176.094 -0.046 0.000 1.116 92 V CA 0.854 63.136 62.300 -0.030 0.000 1.127 92 V CB -0.608 31.189 31.823 -0.044 0.000 0.742 92 V HN 0.730 nan 8.190 nan 0.000 0.474 93 G N -0.156 108.612 108.800 -0.053 0.000 2.746 93 G HA2 0.632 4.592 3.960 -0.000 0.000 0.297 93 G HA3 0.632 4.592 3.960 -0.000 0.000 0.297 93 G C -1.324 173.554 174.900 -0.037 0.000 1.426 93 G CA -0.809 44.258 45.100 -0.055 0.000 0.989 93 G HN 0.130 nan 8.290 nan 0.000 0.520 94 K N 1.548 121.934 120.400 -0.025 0.000 2.572 94 K HA 0.528 4.848 4.320 -0.000 0.000 0.244 94 K C -0.524 176.068 176.600 -0.013 0.000 0.965 94 K CA -0.459 55.822 56.287 -0.010 0.000 0.943 94 K CB 1.950 34.450 32.500 0.001 0.000 1.154 94 K HN 0.376 nan 8.250 nan 0.000 0.447 95 S N 1.814 117.506 115.700 -0.013 0.000 2.608 95 S HA 0.504 4.974 4.470 -0.000 0.000 0.291 95 S C -0.567 174.029 174.600 -0.008 0.000 1.146 95 S CA -0.790 57.401 58.200 -0.015 0.000 1.043 95 S CB 0.833 64.020 63.200 -0.020 0.000 1.037 95 S HN 0.430 nan 8.310 nan 0.000 0.520 96 R N 1.650 122.143 120.500 -0.011 0.000 2.670 96 R HA 0.457 4.797 4.340 -0.000 0.000 0.289 96 R C -2.971 173.320 176.300 -0.014 0.000 0.965 96 R CA -2.224 53.870 56.100 -0.009 0.000 0.899 96 R CB 0.712 31.005 30.300 -0.012 0.000 1.173 96 R HN 0.323 nan 8.270 nan 0.000 0.456 97 P HA 0.034 nan 4.420 nan 0.000 0.265 97 P C -0.771 176.517 177.300 -0.021 0.000 1.222 97 P CA 0.242 63.331 63.100 -0.019 0.000 0.767 97 P CB 0.812 32.502 31.700 -0.017 0.000 0.801 98 S N 3.489 119.176 115.700 -0.021 0.000 2.454 98 S HA 0.316 4.786 4.470 -0.000 0.000 0.306 98 S C -0.272 174.314 174.600 -0.022 0.000 1.100 98 S CA -0.641 57.546 58.200 -0.022 0.000 1.087 98 S CB 0.238 63.427 63.200 -0.019 0.000 1.019 98 S HN 0.264 nan 8.310 nan 0.000 0.480 99 L N 6.956 128.162 121.223 -0.029 0.000 2.795 99 L HA 0.052 4.392 4.340 -0.000 0.000 0.290 99 L C -1.645 175.217 176.870 -0.014 0.000 1.206 99 L CA -0.317 54.505 54.840 -0.030 0.000 0.919 99 L CB -0.684 41.351 42.059 -0.040 0.000 1.227 99 L HN 0.493 nan 8.230 nan 0.000 0.483 100 P HA 0.179 nan 4.420 nan 0.000 0.282 100 P C 0.477 177.787 177.300 0.016 0.000 1.287 100 P CA -0.479 62.629 63.100 0.014 0.000 0.792 100 P CB 0.953 32.674 31.700 0.035 0.000 1.163 101 E N 0.035 120.248 120.200 0.021 0.000 2.015 101 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 101 E C 0.789 177.410 176.600 0.034 0.000 0.991 101 E CA 1.341 57.753 56.400 0.020 0.000 0.802 101 E CB 0.060 29.770 29.700 0.016 0.000 0.759 101 E HN 0.510 nan 8.360 nan 0.000 0.447 102 R N -0.034 120.495 120.500 0.049 0.000 2.808 102 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 102 R C -0.400 175.964 176.300 0.105 0.000 0.995 102 R CA -0.652 55.492 56.100 0.073 0.000 0.917 102 R CB 1.178 31.507 30.300 0.049 0.000 1.217 102 R HN -0.124 nan 8.270 nan 0.000 0.471 103 I N 1.634 122.297 120.570 0.155 0.000 2.420 103 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 103 I C -0.851 175.395 176.117 0.215 0.000 1.019 103 I CA -0.803 60.613 61.300 0.193 0.000 1.130 103 I CB 1.814 39.936 38.000 0.204 0.000 1.262 103 I HN 0.361 nan 8.210 nan 0.000 0.454 104 D N 5.519 126.020 120.400 0.169 0.000 2.177 104 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 104 D C 0.079 176.455 176.300 0.128 0.000 1.063 104 D CA -0.275 53.806 54.000 0.135 0.000 0.867 104 D CB 1.458 42.315 40.800 0.094 0.000 1.168 104 D HN 0.533 nan 8.370 nan 0.000 0.445 105 N N 1.434 120.203 118.700 0.115 0.000 2.631 105 N HA -0.242 4.498 4.740 -0.000 0.000 0.303 105 N C 0.304 175.823 175.510 0.015 0.000 1.241 105 N CA 0.693 53.788 53.050 0.075 0.000 0.725 105 N CB -0.183 38.330 38.487 0.043 0.000 0.989 105 N HN 0.329 nan 8.380 nan 0.000 0.548 106 V N -1.252 118.678 119.914 0.027 0.000 3.304 106 V HA 0.115 4.235 4.120 -0.000 0.000 0.254 106 V C 0.327 176.425 176.094 0.007 0.000 1.811 106 V CA -0.442 61.812 62.300 -0.077 0.000 1.006 106 V CB -0.232 31.454 31.823 -0.228 0.000 0.948 106 V HN 0.262 nan 8.190 nan 0.000 0.346 107 L N 1.750 123.031 121.223 0.097 0.000 2.379 107 L HA 0.758 5.098 4.340 -0.000 0.000 0.269 107 L C -0.497 176.463 176.870 0.150 0.000 1.084 107 L CA -0.698 54.174 54.840 0.054 0.000 0.802 107 L CB 1.953 43.976 42.059 -0.061 0.000 1.175 107 L HN 0.071 nan 8.230 nan 0.000 0.448 108 V N 1.198 121.140 119.914 0.046 0.000 2.555 108 V HA 0.203 4.323 4.120 -0.000 0.000 0.302 108 V C -0.235 175.957 176.094 0.164 0.000 1.038 108 V CA -0.748 61.652 62.300 0.167 0.000 0.887 108 V CB 2.187 34.087 31.823 0.129 0.000 0.991 108 V HN 0.881 nan 8.190 nan 0.000 0.434 109 C N 7.636 127.163 119.300 0.378 0.000 2.627 109 C HA 0.297 4.757 4.460 -0.000 0.000 0.404 109 C C -0.683 174.378 174.990 0.117 0.000 1.340 109 C CA -1.084 58.158 59.018 0.374 0.000 1.758 109 C CB 0.317 28.254 27.740 0.328 0.000 2.501 109 C HN 0.813 nan 8.230 nan 0.000 0.588 110 P HA -0.071 nan 4.420 nan 0.000 0.225 110 P C -0.064 177.152 177.300 -0.140 0.000 1.148 110 P CA 0.936 63.828 63.100 -0.346 0.000 0.779 110 P CB -0.173 31.055 31.700 -0.786 0.000 0.780 111 N N -0.161 118.551 118.700 0.020 0.000 2.458 111 N HA 0.037 4.777 4.740 -0.000 0.000 0.270 111 N C 0.813 176.482 175.510 0.266 0.000 1.102 111 N CA 0.113 53.283 53.050 0.199 0.000 0.967 111 N CB 0.421 39.116 38.487 0.347 0.000 1.078 111 N HN -0.152 nan 8.380 nan 0.000 0.471 112 S N 2.188 117.983 115.700 0.158 0.000 2.558 112 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 112 S C 1.093 175.792 174.600 0.166 0.000 0.975 112 S CA 0.001 58.265 58.200 0.106 0.000 0.912 112 S CB -0.150 63.043 63.200 -0.012 0.000 0.776 112 S HN 0.665 nan 8.310 nan 0.000 0.526 113 N N 0.717 119.510 118.700 0.155 0.000 2.280 113 N HA 0.153 4.893 4.740 -0.000 0.000 0.192 113 N C 0.062 175.640 175.510 0.113 0.000 1.109 113 N CA -0.337 52.782 53.050 0.115 0.000 0.855 113 N CB 0.110 38.648 38.487 0.085 0.000 0.974 113 N HN 0.466 nan 8.380 nan 0.000 0.482 114 C N 0.185 119.572 119.300 0.146 0.000 2.676 114 C HA 0.173 4.633 4.460 -0.000 0.000 0.416 114 C C 2.180 177.144 174.990 -0.043 0.000 1.299 114 C CA -0.600 58.444 59.018 0.043 0.000 2.048 114 C CB -0.858 26.882 27.740 0.000 0.000 2.713 114 C HN 0.519 nan 8.230 nan 0.000 0.624 115 I N 3.994 124.498 120.570 -0.110 0.000 2.928 115 I HA -0.040 4.130 4.170 -0.000 0.000 0.266 115 I C 2.364 178.315 176.117 -0.276 0.000 1.234 115 I CA 1.897 63.102 61.300 -0.158 0.000 1.483 115 I CB 0.008 37.905 38.000 -0.172 0.000 1.097 115 I HN 0.894 nan 8.210 nan 0.000 0.455 116 S N -0.554 114.901 115.700 -0.409 0.000 2.399 116 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 116 S C 2.069 176.490 174.600 -0.298 0.000 1.022 116 S CA 1.166 59.085 58.200 -0.470 0.000 0.983 116 S CB -0.811 62.142 63.200 -0.411 0.000 0.803 116 S HN 0.523 nan 8.310 nan 0.000 0.480 117 H N 2.255 121.283 119.070 -0.070 0.000 2.293 117 H HA 0.119 4.675 4.556 -0.000 0.000 0.300 117 H C 2.559 177.859 175.328 -0.047 0.000 1.082 117 H CA 1.610 57.636 56.048 -0.038 0.000 1.308 117 H CB -0.987 28.763 29.762 -0.020 0.000 1.375 117 H HN 0.612 nan 8.280 nan 0.000 0.495 118 A N 0.906 123.763 122.820 0.061 0.000 2.206 118 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 118 A C 0.675 178.246 177.584 -0.022 0.000 1.158 118 A CA 0.513 52.560 52.037 0.017 0.000 0.761 118 A CB 0.204 19.208 19.000 0.005 0.000 0.801 118 A HN 0.224 nan 8.150 nan 0.000 0.473 119 E N -0.616 119.547 120.200 -0.061 0.000 2.359 119 E HA 0.321 4.671 4.350 -0.000 0.000 0.266 119 E C -2.613 173.947 176.600 -0.066 0.000 0.920 119 E CA -2.097 54.258 56.400 -0.075 0.000 0.788 119 E CB 0.968 30.593 29.700 -0.126 0.000 1.279 119 E HN -0.055 nan 8.360 nan 0.000 0.438 120 P HA 0.029 nan 4.420 nan 0.000 0.249 120 P C 0.098 177.385 177.300 -0.023 0.000 1.686 120 P CA 0.188 63.273 63.100 -0.025 0.000 0.873 120 P CB -0.535 31.157 31.700 -0.014 0.000 1.828 121 V N -3.622 116.263 119.914 -0.048 0.000 2.881 121 V HA 0.607 4.727 4.120 -0.000 0.000 0.316 121 V C 0.249 176.362 176.094 0.032 0.000 1.070 121 V CA -1.027 61.271 62.300 -0.002 0.000 0.976 121 V CB 1.741 33.538 31.823 -0.044 0.000 1.038 121 V HN -0.036 nan 8.190 nan 0.000 0.446 122 S N 1.866 117.617 115.700 0.084 0.000 2.562 122 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 122 S C 0.434 175.110 174.600 0.127 0.000 1.281 122 S CA -0.170 58.081 58.200 0.084 0.000 1.045 122 S CB 0.709 63.950 63.200 0.069 0.000 0.962 122 S HN 1.359 nan 8.310 nan 0.000 0.503 123 S N 2.866 118.633 115.700 0.111 0.000 2.593 123 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 123 S C -0.061 174.568 174.600 0.047 0.000 1.334 123 S CA -0.645 57.619 58.200 0.108 0.000 1.015 123 S CB 1.249 64.573 63.200 0.208 0.000 0.912 123 S HN 0.545 nan 8.310 nan 0.000 0.541 124 S N 0.953 116.554 115.700 -0.165 0.000 2.668 124 S HA 0.633 5.103 4.470 -0.000 0.000 0.277 124 S C -1.720 172.644 174.600 -0.393 0.000 1.170 124 S CA -0.755 57.358 58.200 -0.145 0.000 0.994 124 S CB 0.059 63.166 63.200 -0.155 0.000 1.051 124 S HN 0.555 nan 8.310 nan 0.000 0.484 125 F N 2.664 122.643 119.950 0.048 0.000 2.495 125 F HA 0.740 5.267 4.527 -0.000 0.000 0.327 125 F C 0.620 176.440 175.800 0.034 0.000 1.103 125 F CA -0.635 57.400 58.000 0.058 0.000 0.949 125 F CB 1.951 41.006 39.000 0.092 0.000 1.142 125 F HN 0.704 nan 8.300 nan 0.000 0.457 126 A N 2.548 125.465 122.820 0.160 0.000 2.331 126 A HA 0.621 4.941 4.320 -0.000 0.000 0.283 126 A C -0.784 176.874 177.584 0.125 0.000 1.142 126 A CA -0.525 51.570 52.037 0.097 0.000 0.812 126 A CB 0.627 19.648 19.000 0.036 0.000 1.074 126 A HN 0.564 nan 8.150 nan 0.000 0.497 127 V N 4.013 123.977 119.914 0.083 0.000 2.383 127 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 127 V C 0.351 176.462 176.094 0.028 0.000 1.036 127 V CA -0.212 62.123 62.300 0.058 0.000 0.889 127 V CB 0.946 32.791 31.823 0.037 0.000 0.985 127 V HN 0.880 nan 8.190 nan 0.000 0.459 128 R N 5.273 125.786 120.500 0.022 0.000 2.518 128 R HA 0.346 4.686 4.340 -0.000 0.000 0.296 128 R C -0.484 175.813 176.300 -0.006 0.000 1.080 128 R CA -0.777 55.327 56.100 0.006 0.000 0.922 128 R CB 1.362 31.669 30.300 0.012 0.000 1.184 128 R HN 0.817 nan 8.270 nan 0.000 0.445 129 K N 4.126 124.512 120.400 -0.022 0.000 2.383 129 K HA 0.162 4.482 4.320 -0.000 0.000 0.286 129 K C -0.498 176.093 176.600 -0.015 0.000 1.051 129 K CA -0.154 56.112 56.287 -0.035 0.000 0.974 129 K CB 0.747 33.219 32.500 -0.047 0.000 0.968 129 K HN 0.505 nan 8.250 nan 0.000 0.475 130 R N 3.286 123.784 120.500 -0.003 0.000 4.048 130 R HA 0.280 4.620 4.340 -0.000 0.000 0.290 130 R C -0.512 175.793 176.300 0.007 0.000 1.519 130 R CA -0.200 55.905 56.100 0.008 0.000 1.446 130 R CB 0.172 30.485 30.300 0.022 0.000 1.455 130 R HN 0.809 nan 8.270 nan 0.000 0.706 131 A N 2.537 125.355 122.820 -0.003 0.000 2.018 131 A HA -0.277 4.043 4.320 -0.000 0.000 0.263 131 A C 0.623 178.208 177.584 0.002 0.000 1.361 131 A CA 0.882 52.917 52.037 -0.003 0.000 0.737 131 A CB -1.505 17.495 19.000 0.001 0.000 1.189 131 A HN 0.909 nan 8.150 nan 0.000 0.304 132 N N -0.860 117.833 118.700 -0.011 0.000 2.829 132 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 132 N C -0.070 175.460 175.510 0.034 0.000 1.090 132 N CA 1.976 55.024 53.050 -0.004 0.000 0.781 132 N CB -0.927 37.568 38.487 0.013 0.000 1.124 132 N HN 0.889 nan 8.380 nan 0.000 0.559 133 D N -0.212 120.204 120.400 0.027 0.000 2.535 133 D HA 0.244 4.884 4.640 -0.000 0.000 0.229 133 D C -0.045 176.332 176.300 0.128 0.000 1.238 133 D CA -0.441 53.623 54.000 0.106 0.000 0.824 133 D CB -0.101 40.746 40.800 0.079 0.000 1.045 133 D HN 0.367 nan 8.370 nan 0.000 0.500 134 I N 1.838 122.423 120.570 0.025 0.000 3.136 134 I HA -0.077 4.093 4.170 -0.000 0.000 0.298 134 I C 0.768 176.922 176.117 0.062 0.000 1.232 134 I CA 0.409 61.670 61.300 -0.064 0.000 1.379 134 I CB 0.007 37.828 38.000 -0.299 0.000 1.411 134 I HN 0.046 nan 8.210 nan 0.000 0.532 135 A N 8.017 130.874 122.820 0.062 0.000 2.309 135 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 135 A C -0.418 177.226 177.584 0.101 0.000 1.165 135 A CA -0.583 51.511 52.037 0.094 0.000 0.821 135 A CB 0.407 19.442 19.000 0.058 0.000 1.102 135 A HN 0.629 nan 8.150 nan 0.000 0.500 136 L N 2.602 123.918 121.223 0.154 0.000 2.313 136 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 136 L C 0.257 177.329 176.870 0.336 0.000 1.013 136 L CA -0.491 54.484 54.840 0.226 0.000 0.816 136 L CB 1.562 43.711 42.059 0.149 0.000 1.236 136 L HN 0.657 nan 8.230 nan 0.000 0.419 137 K N 2.597 123.177 120.400 0.301 0.000 2.244 137 K HA 0.327 4.647 4.320 -0.000 0.000 0.260 137 K C -1.032 175.678 176.600 0.183 0.000 0.951 137 K CA -0.509 55.897 56.287 0.199 0.000 0.826 137 K CB 1.907 34.438 32.500 0.052 0.000 1.108 137 K HN 0.719 nan 8.250 nan 0.000 0.433 138 C N 5.363 124.741 119.300 0.130 0.000 2.576 138 C HA 0.146 4.606 4.460 -0.000 0.000 0.401 138 C C 1.913 176.768 174.990 -0.225 0.000 1.314 138 C CA -0.214 58.643 59.018 -0.268 0.000 1.855 138 C CB -0.208 27.504 27.740 -0.048 0.000 2.537 138 C HN 1.082 nan 8.230 nan 0.000 0.578 139 K N 3.497 123.675 120.400 -0.370 0.000 2.074 139 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 139 K C 0.751 177.110 176.600 -0.402 0.000 1.048 139 K CA 2.209 58.257 56.287 -0.399 0.000 0.926 139 K CB -0.157 32.000 32.500 -0.571 0.000 0.713 139 K HN 0.895 nan 8.250 nan 0.000 0.444 140 Y N 0.393 120.603 120.300 -0.149 0.000 2.226 140 Y HA -0.122 4.428 4.550 -0.000 0.000 0.275 140 Y C 2.806 178.670 175.900 -0.060 0.000 1.087 140 Y CA 0.975 59.018 58.100 -0.095 0.000 1.086 140 Y CB -0.946 37.454 38.460 -0.101 0.000 1.026 140 Y HN 0.325 nan 8.280 nan 0.000 0.484 141 C N 0.480 119.866 119.300 0.144 0.000 2.466 141 C HA 0.018 4.478 4.460 -0.000 0.000 0.283 141 C C 1.123 176.144 174.990 0.052 0.000 1.472 141 C CA 0.312 59.388 59.018 0.096 0.000 1.765 141 C CB -1.749 26.066 27.740 0.126 0.000 1.724 141 C HN 0.735 nan 8.230 nan 0.000 0.560 142 E N -0.422 119.789 120.200 0.018 0.000 3.253 142 E HA -0.198 4.152 4.350 -0.000 0.000 0.284 142 E C -0.236 176.335 176.600 -0.048 0.000 0.958 142 E CA 0.910 57.296 56.400 -0.023 0.000 0.917 142 E CB -0.627 29.058 29.700 -0.025 0.000 1.466 142 E HN 0.756 nan 8.360 nan 0.000 0.455 143 K N 1.094 121.467 120.400 -0.045 0.000 2.168 143 K HA 0.283 4.602 4.320 -0.000 0.000 0.258 143 K C 0.205 176.539 176.600 -0.443 0.000 1.010 143 K CA 0.021 56.169 56.287 -0.233 0.000 0.929 143 K CB 0.796 33.162 32.500 -0.223 0.000 0.998 143 K HN 0.120 nan 8.250 nan 0.000 0.479 144 E N 1.132 120.953 120.200 -0.631 0.000 2.199 144 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 144 E C -1.336 174.813 176.600 -0.751 0.000 0.899 144 E CA -0.545 55.544 56.400 -0.518 0.000 0.772 144 E CB 0.891 30.470 29.700 -0.203 0.000 1.155 144 E HN 0.302 nan 8.360 nan 0.000 0.408 145 F N 0.730 120.736 119.950 0.093 0.000 2.588 145 F HA 0.325 4.852 4.527 0.000 0.000 0.314 145 F C 0.527 176.353 175.800 0.042 0.000 1.069 145 F CA -1.018 57.014 58.000 0.053 0.000 0.931 145 F CB 1.925 40.947 39.000 0.036 0.000 1.260 145 F HN 0.234 nan 8.300 nan 0.000 0.465 146 S N 0.985 116.813 115.700 0.214 0.000 2.572 146 S HA 0.024 4.494 4.470 -0.000 0.000 0.279 146 S C 1.390 176.048 174.600 0.097 0.000 1.341 146 S CA -0.505 57.781 58.200 0.143 0.000 1.043 146 S CB 0.223 63.458 63.200 0.059 0.000 0.887 146 S HN 0.808 nan 8.310 nan 0.000 0.516 147 H N 4.566 123.645 119.070 0.014 0.000 2.421 147 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 147 H C 1.374 176.679 175.328 -0.039 0.000 1.087 147 H CA 1.689 57.717 56.048 -0.034 0.000 1.330 147 H CB -0.692 29.038 29.762 -0.053 0.000 1.388 147 H HN 0.583 nan 8.280 nan 0.000 0.526 148 N N 1.306 119.536 118.700 -0.784 0.000 2.061 148 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 148 N C 2.239 177.627 175.510 -0.203 0.000 1.030 148 N CA 1.876 54.655 53.050 -0.451 0.000 0.856 148 N CB -0.413 37.851 38.487 -0.372 0.000 1.023 148 N HN 0.320 nan 8.380 nan 0.000 0.424 149 V N 0.951 120.780 119.914 -0.142 0.000 2.295 149 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 149 V C 2.480 178.485 176.094 -0.148 0.000 1.049 149 V CA 1.302 63.540 62.300 -0.104 0.000 1.024 149 V CB -0.801 30.998 31.823 -0.040 0.000 0.648 149 V HN 0.053 nan 8.190 nan 0.000 0.447 150 V N -0.263 119.553 119.914 -0.163 0.000 2.970 150 V HA -0.002 4.118 4.120 -0.000 0.000 0.260 150 V C 1.130 177.126 176.094 -0.162 0.000 1.100 150 V CA 0.824 62.981 62.300 -0.239 0.000 1.122 150 V CB -0.451 31.163 31.823 -0.349 0.000 0.721 150 V HN 0.370 nan 8.190 nan 0.000 0.483 151 L N 1.135 122.297 121.223 -0.103 0.000 2.598 151 L HA 0.520 4.860 4.340 -0.000 0.000 0.241 151 L C 0.714 177.566 176.870 -0.031 0.000 1.244 151 L CA 0.467 55.286 54.840 -0.035 0.000 1.198 151 L CB 0.142 42.202 42.059 0.001 0.000 1.448 151 L HN 0.140 nan 8.230 nan 0.000 0.406 152 A N 0.759 123.553 122.820 -0.043 0.000 2.524 152 A HA 0.515 4.834 4.320 -0.000 0.000 0.267 152 A C 0.282 177.847 177.584 -0.032 0.000 0.881 152 A CA -0.234 51.781 52.037 -0.036 0.000 1.077 152 A CB 0.079 19.047 19.000 -0.053 0.000 1.220 152 A HN 0.406 nan 8.150 nan 0.000 0.488 153 N N 0.000 118.689 118.700 -0.018 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 153 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667