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 1t39_1_B DATA FIRST_RESID 7 DATA SEQUENCE MKRTTLDSPL GKLELSGCEQ GLHEIKLLGX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE EPLMQCTAWL NAYFHQPEAI EEFPVPALHH PVFQQESFTR QVLWKLLKVV DATA SEQUENCE KFGEVISYQQ LAALAGNPKA ARAVGGAMRG NPVPILIPCH RVVCSSGAVG DATA SEQUENCE NYSGGLAVKE WLLAHEGH 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.294 176.300 -0.010 0.000 1.140 7 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 7 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 8 K N 2.658 123.060 120.400 0.003 0.000 2.346 8 K HA 0.882 5.202 4.320 -0.000 0.000 0.238 8 K C -0.723 175.889 176.600 0.021 0.000 1.039 8 K CA -1.097 55.196 56.287 0.010 0.000 0.861 8 K CB 2.459 34.965 32.500 0.010 0.000 1.278 8 K HN 0.636 nan 8.250 nan 0.000 0.460 9 R N -0.143 120.370 120.500 0.022 0.000 2.854 9 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 9 R C -0.884 175.433 176.300 0.029 0.000 0.996 9 R CA -0.920 55.198 56.100 0.030 0.000 0.961 9 R CB 2.123 32.439 30.300 0.027 0.000 1.182 9 R HN 0.492 nan 8.270 nan 0.000 0.479 10 T N 0.131 114.705 114.554 0.034 0.000 3.105 10 T HA 0.241 4.591 4.350 -0.000 0.000 0.321 10 T C -1.086 173.634 174.700 0.033 0.000 1.135 10 T CA -0.367 61.752 62.100 0.032 0.000 1.053 10 T CB 1.775 70.665 68.868 0.036 0.000 1.133 10 T HN 0.530 nan 8.240 nan 0.000 0.463 11 T N 3.384 117.953 114.554 0.026 0.000 2.936 11 T HA 0.868 5.218 4.350 -0.000 0.000 0.282 11 T C -1.160 173.552 174.700 0.021 0.000 1.003 11 T CA -0.524 61.590 62.100 0.022 0.000 1.005 11 T CB 1.085 69.960 68.868 0.012 0.000 1.097 11 T HN 0.619 nan 8.240 nan 0.000 0.532 12 L N 1.843 123.074 121.223 0.013 0.000 2.582 12 L HA 0.524 4.864 4.340 -0.000 0.000 0.257 12 L C -1.663 175.190 176.870 -0.029 0.000 0.974 12 L CA -0.602 54.242 54.840 0.006 0.000 0.851 12 L CB 2.395 44.473 42.059 0.032 0.000 1.424 12 L HN 0.674 nan 8.230 nan 0.000 0.412 13 D N 1.629 122.000 120.400 -0.049 0.000 2.233 13 D HA 0.591 5.231 4.640 -0.000 0.000 0.240 13 D C -1.151 175.041 176.300 -0.180 0.000 1.074 13 D CA 0.174 54.115 54.000 -0.099 0.000 0.838 13 D CB 1.614 42.366 40.800 -0.081 0.000 1.124 13 D HN 0.663 nan 8.370 nan 0.000 0.475 14 S N 2.168 117.684 115.700 -0.306 0.000 2.632 14 S HA 0.509 4.979 4.470 -0.000 0.000 0.289 14 S C -2.392 171.845 174.600 -0.605 0.000 1.115 14 S CA -1.182 56.621 58.200 -0.663 0.000 0.889 14 S CB 2.096 64.756 63.200 -0.899 0.000 1.116 14 S HN 0.162 nan 8.310 nan 0.000 0.486 15 P HA 0.096 nan 4.420 nan 0.000 0.236 15 P C 0.324 177.209 177.300 -0.692 0.000 1.172 15 P CA 0.632 63.370 63.100 -0.603 0.000 0.759 15 P CB -0.062 31.285 31.700 -0.589 0.000 0.843 16 L N -2.518 118.327 121.223 -0.631 0.000 2.728 16 L HA 0.411 4.751 4.340 -0.000 0.000 0.238 16 L C 1.334 178.051 176.870 -0.256 0.000 1.143 16 L CA 0.381 54.957 54.840 -0.440 0.000 0.937 16 L CB -0.690 41.195 42.059 -0.290 0.000 1.225 16 L HN 0.017 nan 8.230 nan 0.000 0.507 17 G N -0.677 107.972 108.800 -0.252 0.000 2.526 17 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.250 17 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.250 17 G C -0.598 174.221 174.900 -0.135 0.000 1.289 17 G CA -0.967 44.038 45.100 -0.159 0.000 0.947 17 G HN -0.059 nan 8.290 nan 0.000 0.517 18 K N 0.461 120.812 120.400 -0.082 0.000 2.202 18 K HA 0.571 4.891 4.320 -0.000 0.000 0.264 18 K C 0.483 177.067 176.600 -0.027 0.000 1.010 18 K CA -0.147 56.108 56.287 -0.054 0.000 0.940 18 K CB 0.895 33.376 32.500 -0.033 0.000 0.983 18 K HN 1.304 nan 8.250 nan 0.000 0.475 19 L N -1.082 120.138 121.223 -0.004 0.000 2.568 19 L HA 0.351 4.691 4.340 -0.000 0.000 0.262 19 L C -0.298 176.597 176.870 0.041 0.000 0.980 19 L CA -0.755 54.103 54.840 0.030 0.000 0.882 19 L CB 1.692 43.786 42.059 0.058 0.000 1.198 19 L HN 0.605 nan 8.230 nan 0.000 0.425 20 E N 5.646 125.869 120.200 0.038 0.000 2.220 20 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 20 E C -0.905 175.726 176.600 0.052 0.000 1.099 20 E CA -0.531 55.894 56.400 0.041 0.000 0.907 20 E CB 0.781 30.503 29.700 0.036 0.000 1.022 20 E HN 0.773 nan 8.360 nan 0.000 0.428 21 L N 2.876 124.132 121.223 0.055 0.000 2.313 21 L HA 0.464 4.803 4.340 -0.000 0.000 0.273 21 L C -0.139 176.770 176.870 0.066 0.000 1.028 21 L CA -0.951 53.925 54.840 0.059 0.000 0.871 21 L CB 1.114 43.206 42.059 0.055 0.000 1.242 21 L HN 0.278 nan 8.230 nan 0.000 0.434 22 S N 1.607 117.357 115.700 0.082 0.000 2.652 22 S HA 0.980 5.450 4.470 -0.000 0.000 0.270 22 S C 0.332 175.015 174.600 0.138 0.000 1.243 22 S CA -0.046 58.209 58.200 0.091 0.000 0.999 22 S CB 1.710 64.960 63.200 0.084 0.000 0.973 22 S HN 1.174 nan 8.310 nan 0.000 0.544 23 G N -0.899 107.977 108.800 0.127 0.000 2.340 23 G HA2 0.399 4.359 3.960 -0.000 0.000 0.300 23 G HA3 0.399 4.359 3.960 -0.000 0.000 0.300 23 G C -0.429 174.536 174.900 0.108 0.000 1.488 23 G CA -0.424 44.788 45.100 0.186 0.000 0.878 23 G HN 1.583 nan 8.290 nan 0.000 0.618 24 C N -0.551 118.815 119.300 0.110 0.000 2.478 24 C HA 0.806 5.266 4.460 -0.000 0.000 0.379 24 C C 1.648 176.624 174.990 -0.024 0.000 1.470 24 C CA -0.080 58.932 59.018 -0.009 0.000 2.066 24 C CB 1.360 29.021 27.740 -0.130 0.000 2.001 24 C HN 0.993 nan 8.230 nan 0.000 0.550 25 E N -0.616 119.553 120.200 -0.052 0.000 2.516 25 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 25 E C 2.015 178.584 176.600 -0.051 0.000 1.069 25 E CA 0.450 56.829 56.400 -0.036 0.000 0.876 25 E CB -0.087 29.595 29.700 -0.030 0.000 0.843 25 E HN 0.707 nan 8.360 nan 0.000 0.530 26 Q N -0.207 119.526 119.800 -0.113 0.000 2.354 26 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 26 Q C 0.350 176.345 176.000 -0.008 0.000 0.933 26 Q CA 1.014 56.751 55.803 -0.109 0.000 0.901 26 Q CB 0.925 29.506 28.738 -0.263 0.000 1.007 26 Q HN 0.284 nan 8.270 nan 0.000 0.495 27 G N 0.334 109.157 108.800 0.039 0.000 2.313 27 G HA2 0.219 4.179 3.960 -0.000 0.000 0.296 27 G HA3 0.219 4.179 3.960 -0.000 0.000 0.296 27 G C -2.221 172.777 174.900 0.163 0.000 1.356 27 G CA -0.805 44.367 45.100 0.119 0.000 0.833 27 G HN 0.084 nan 8.290 nan 0.000 0.552 28 L N 0.587 121.863 121.223 0.089 0.000 2.313 28 L HA 0.632 4.972 4.340 -0.000 0.000 0.282 28 L C 1.110 178.071 176.870 0.151 0.000 1.092 28 L CA -0.078 54.810 54.840 0.082 0.000 0.831 28 L CB 0.692 42.728 42.059 -0.040 0.000 1.159 28 L HN 0.762 nan 8.230 nan 0.000 0.442 29 H N 2.600 121.756 119.070 0.144 0.000 2.431 29 H HA 0.307 4.863 4.556 -0.000 0.000 0.295 29 H C 0.291 175.712 175.328 0.155 0.000 1.038 29 H CA 1.228 57.392 56.048 0.193 0.000 1.360 29 H CB 0.663 30.544 29.762 0.198 0.000 1.433 29 H HN 0.785 nan 8.280 nan 0.000 0.536 30 E N -0.765 119.553 120.200 0.196 0.000 2.449 30 E HA 0.323 4.673 4.350 -0.000 0.000 0.278 30 E C -1.703 174.933 176.600 0.061 0.000 1.059 30 E CA -0.764 55.697 56.400 0.103 0.000 0.854 30 E CB 1.790 31.579 29.700 0.148 0.000 1.465 30 E HN 0.108 nan 8.360 nan 0.000 0.462 31 I N 2.247 122.842 120.570 0.042 0.000 2.552 31 I HA 0.207 4.377 4.170 -0.000 0.000 0.253 31 I C -1.770 174.379 176.117 0.054 0.000 1.386 31 I CA -0.245 61.081 61.300 0.044 0.000 1.057 31 I CB 0.461 38.474 38.000 0.023 0.000 1.451 31 I HN 0.350 nan 8.210 nan 0.000 0.483 32 K N 5.955 126.389 120.400 0.057 0.000 2.234 32 K HA 0.461 4.781 4.320 -0.000 0.000 0.282 32 K C -0.747 175.892 176.600 0.064 0.000 1.039 32 K CA -0.631 55.692 56.287 0.060 0.000 0.928 32 K CB 0.968 33.499 32.500 0.052 0.000 1.039 32 K HN 0.556 nan 8.250 nan 0.000 0.470 33 L N 7.193 128.463 121.223 0.079 0.000 2.399 33 L HA 0.197 4.537 4.340 -0.000 0.000 0.257 33 L C 0.365 177.262 176.870 0.046 0.000 1.236 33 L CA -0.153 54.730 54.840 0.071 0.000 1.144 33 L CB -0.926 41.195 42.059 0.103 0.000 1.379 33 L HN 0.491 nan 8.230 nan 0.000 0.414 34 L N -1.030 120.212 121.223 0.031 0.000 2.540 34 L HA 0.772 5.112 4.340 -0.000 0.000 0.215 34 L C 1.027 177.899 176.870 0.004 0.000 1.204 34 L CA -0.538 54.314 54.840 0.020 0.000 0.841 34 L CB -0.161 41.909 42.059 0.017 0.000 1.420 34 L HN 0.407 nan 8.230 nan 0.000 0.519 57 E N 0.099 120.309 120.200 0.016 0.000 2.017 57 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 57 E C -0.992 175.623 176.600 0.025 0.000 0.997 57 E CA 1.941 58.353 56.400 0.020 0.000 0.804 57 E CB -0.985 28.723 29.700 0.014 0.000 0.757 57 E HN 0.241 nan 8.360 nan 0.000 0.448 58 P HA -0.199 nan 4.420 nan 0.000 0.213 58 P C 1.388 178.702 177.300 0.023 0.000 1.176 58 P CA 1.193 64.302 63.100 0.015 0.000 0.919 58 P CB -0.047 31.663 31.700 0.017 0.000 0.791 59 L N -1.776 119.467 121.223 0.033 0.000 1.990 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 59 L C 2.559 179.461 176.870 0.053 0.000 1.072 59 L CA 2.080 56.944 54.840 0.041 0.000 0.755 59 L CB -1.362 40.723 42.059 0.044 0.000 0.889 59 L HN -0.035 nan 8.230 nan 0.000 0.432 60 M N -1.716 117.916 119.600 0.054 0.000 2.460 60 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 60 M C 2.180 178.534 176.300 0.090 0.000 1.071 60 M CA 1.124 56.464 55.300 0.067 0.000 1.096 60 M CB -0.272 32.362 32.600 0.056 0.000 1.408 60 M HN 0.359 nan 8.290 nan 0.000 0.463 61 Q N -0.371 119.477 119.800 0.080 0.000 2.212 61 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 61 Q C 2.286 178.366 176.000 0.133 0.000 0.950 61 Q CA 1.184 57.049 55.803 0.104 0.000 0.863 61 Q CB 0.071 28.847 28.738 0.064 0.000 0.944 61 Q HN 0.645 nan 8.270 nan 0.000 0.465 62 C N 0.074 119.422 119.300 0.081 0.000 2.457 62 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 62 C C 2.557 177.643 174.990 0.160 0.000 1.309 62 C CA 1.383 60.440 59.018 0.065 0.000 1.735 62 C CB -0.940 26.794 27.740 -0.011 0.000 1.992 62 C HN 0.573 nan 8.230 nan 0.000 0.493 63 T N 1.277 115.913 114.554 0.137 0.000 2.720 63 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 63 T C 2.139 176.944 174.700 0.176 0.000 1.037 63 T CA 1.886 64.074 62.100 0.147 0.000 1.144 63 T CB -0.559 68.373 68.868 0.108 0.000 0.864 63 T HN 0.731 nan 8.240 nan 0.000 0.444 64 A N 0.477 123.413 122.820 0.194 0.000 1.858 64 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 64 A C 2.066 179.721 177.584 0.117 0.000 1.190 64 A CA 1.592 53.750 52.037 0.202 0.000 0.617 64 A CB -1.286 17.912 19.000 0.330 0.000 0.827 64 A HN 0.715 nan 8.150 nan 0.000 0.443 65 W N 0.623 121.926 121.300 0.006 0.000 2.335 65 W HA -0.216 4.444 4.660 0.000 0.000 0.311 65 W C 1.858 178.320 176.519 -0.094 0.000 1.213 65 W CA 2.028 59.320 57.345 -0.088 0.000 1.274 65 W CB -0.249 29.210 29.460 -0.002 0.000 1.148 65 W HN 0.279 nan 8.180 nan 0.000 0.498 66 L N 0.490 122.010 121.223 0.495 0.000 1.989 66 L HA -0.309 4.031 4.340 -0.000 0.000 0.211 66 L C 2.070 179.110 176.870 0.283 0.000 1.071 66 L CA 2.267 57.380 54.840 0.455 0.000 0.749 66 L CB -1.147 41.180 42.059 0.446 0.000 0.890 66 L HN 0.091 nan 8.230 nan 0.000 0.431 67 N N -0.699 118.093 118.700 0.154 0.000 2.289 67 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 67 N C 1.770 177.211 175.510 -0.116 0.000 1.016 67 N CA 0.862 53.952 53.050 0.067 0.000 0.872 67 N CB -0.067 38.494 38.487 0.122 0.000 0.973 67 N HN 0.352 nan 8.380 nan 0.000 0.433 68 A N 0.533 123.159 122.820 -0.322 0.000 1.854 68 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 68 A C 1.945 179.208 177.584 -0.534 0.000 1.192 68 A CA 0.875 52.547 52.037 -0.608 0.000 0.611 68 A CB -1.057 17.196 19.000 -1.245 0.000 0.832 68 A HN 0.496 nan 8.150 nan 0.000 0.442 69 Y N -0.573 119.247 120.300 -0.800 0.000 2.114 69 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 69 Y C 1.953 177.551 175.900 -0.504 0.000 1.165 69 Y CA 2.153 59.736 58.100 -0.863 0.000 1.148 69 Y CB -0.354 37.441 38.460 -1.108 0.000 0.972 69 Y HN 0.291 nan 8.280 nan 0.000 0.504 70 F N -0.250 119.433 119.950 -0.446 0.000 1.999 70 F HA -0.216 4.311 4.527 -0.000 0.000 0.293 70 F C 2.293 177.779 175.800 -0.522 0.000 1.173 70 F CA 1.670 59.298 58.000 -0.620 0.000 1.162 70 F CB -0.670 37.868 39.000 -0.770 0.000 0.981 70 F HN 0.091 nan 8.300 nan 0.000 0.479 71 H N -0.651 118.455 119.070 0.060 0.000 2.555 71 H HA 0.167 4.723 4.556 -0.000 0.000 0.283 71 H C 0.095 175.385 175.328 -0.063 0.000 1.037 71 H CA 0.535 56.580 56.048 -0.006 0.000 1.169 71 H CB 0.082 29.837 29.762 -0.011 0.000 1.375 71 H HN 0.311 nan 8.280 nan 0.000 0.582 72 Q N -0.045 119.697 119.800 -0.098 0.000 2.354 72 Q HA 0.115 4.455 4.340 -0.000 0.000 0.276 72 Q C -2.133 173.703 176.000 -0.274 0.000 0.774 72 Q CA -0.669 55.049 55.803 -0.142 0.000 1.046 72 Q CB 0.806 29.463 28.738 -0.135 0.000 1.381 72 Q HN 0.130 nan 8.270 nan 0.000 0.378 73 P HA -0.139 nan 4.420 nan 0.000 0.228 73 P C 0.283 177.315 177.300 -0.445 0.000 1.151 73 P CA 0.810 63.536 63.100 -0.624 0.000 0.770 73 P CB 0.552 31.728 31.700 -0.873 0.000 0.786 74 E N 0.458 120.522 120.200 -0.226 0.000 2.393 74 E HA -0.031 4.319 4.350 -0.000 0.000 0.201 74 E C 0.969 177.517 176.600 -0.087 0.000 1.025 74 E CA 1.188 57.520 56.400 -0.114 0.000 0.856 74 E CB -0.477 29.189 29.700 -0.057 0.000 0.771 74 E HN 0.303 nan 8.360 nan 0.000 0.526 75 A N -0.242 122.508 122.820 -0.115 0.000 3.411 75 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 75 A C 0.536 178.104 177.584 -0.026 0.000 1.140 75 A CA -0.530 51.488 52.037 -0.032 0.000 0.980 75 A CB -0.412 18.617 19.000 0.048 0.000 1.371 75 A HN 0.116 nan 8.150 nan 0.000 0.700 76 I N 0.060 120.520 120.570 -0.182 0.000 2.546 76 I HA -0.015 4.155 4.170 -0.000 0.000 0.255 76 I C 1.674 177.778 176.117 -0.021 0.000 1.163 76 I CA 1.777 62.913 61.300 -0.272 0.000 1.457 76 I CB -0.026 37.660 38.000 -0.523 0.000 1.092 76 I HN 0.606 nan 8.210 nan 0.000 0.434 77 E N -0.015 120.210 120.200 0.042 0.000 2.427 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 77 E C 1.471 178.144 176.600 0.121 0.000 1.028 77 E CA 0.276 56.738 56.400 0.103 0.000 0.864 77 E CB -0.005 29.739 29.700 0.073 0.000 0.813 77 E HN 0.574 nan 8.360 nan 0.000 0.514 78 E N -0.139 120.151 120.200 0.149 0.000 2.516 78 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 78 E C -0.562 176.006 176.600 -0.053 0.000 1.069 78 E CA 0.283 56.722 56.400 0.066 0.000 0.876 78 E CB 0.223 29.969 29.700 0.076 0.000 0.843 78 E HN 0.038 nan 8.360 nan 0.000 0.530 79 F N 1.230 121.196 119.950 0.026 0.000 2.467 79 F HA 0.287 4.814 4.527 0.000 0.000 0.336 79 F C -1.994 173.904 175.800 0.164 0.000 1.123 79 F CA -3.110 54.943 58.000 0.087 0.000 0.964 79 F CB 1.250 40.298 39.000 0.081 0.000 1.136 79 F HN -0.179 nan 8.300 nan 0.000 0.447 80 P HA 0.130 nan 4.420 nan 0.000 0.271 80 P C -0.646 176.753 177.300 0.165 0.000 1.216 80 P CA -0.054 63.132 63.100 0.144 0.000 0.771 80 P CB 1.231 32.968 31.700 0.062 0.000 0.864 81 V N 5.669 125.615 119.914 0.054 0.000 2.614 81 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 81 V C -1.122 174.892 176.094 -0.133 0.000 1.049 81 V CA -1.274 60.947 62.300 -0.133 0.000 1.038 81 V CB 0.297 31.985 31.823 -0.227 0.000 0.980 81 V HN 0.645 nan 8.190 nan 0.000 0.481 82 P HA 0.342 nan 4.420 nan 0.000 0.277 82 P C -0.636 176.570 177.300 -0.157 0.000 1.271 82 P CA -0.445 62.579 63.100 -0.127 0.000 0.795 82 P CB 0.850 32.478 31.700 -0.119 0.000 1.101 83 A N 1.007 123.772 122.820 -0.091 0.000 2.401 83 A HA 0.351 4.671 4.320 -0.000 0.000 0.259 83 A C 0.411 177.930 177.584 -0.108 0.000 1.103 83 A CA -0.532 51.464 52.037 -0.068 0.000 0.789 83 A CB -0.609 18.391 19.000 -0.001 0.000 1.035 83 A HN 0.484 nan 8.150 nan 0.000 0.491 84 L N 3.607 124.722 121.223 -0.180 0.000 2.397 84 L HA 0.177 4.517 4.340 -0.000 0.000 0.263 84 L C 0.133 176.993 176.870 -0.017 0.000 1.136 84 L CA -0.361 54.282 54.840 -0.328 0.000 1.019 84 L CB -0.300 41.127 42.059 -1.054 0.000 1.352 84 L HN 0.849 nan 8.230 nan 0.000 0.420 85 H N 3.454 122.542 119.070 0.031 0.000 2.969 85 H HA 0.291 4.847 4.556 -0.000 0.000 0.269 85 H C -0.910 174.501 175.328 0.140 0.000 1.223 85 H CA 0.149 56.278 56.048 0.136 0.000 1.400 85 H CB -0.002 29.855 29.762 0.158 0.000 1.500 85 H HN 0.465 nan 8.280 nan 0.000 0.486 86 H N 4.683 123.599 119.070 -0.257 0.000 3.112 86 H HA 0.139 4.695 4.556 -0.000 0.000 0.347 86 H C -2.487 172.723 175.328 -0.196 0.000 1.188 86 H CA -1.692 54.076 56.048 -0.466 0.000 1.240 86 H CB 2.123 31.757 29.762 -0.213 0.000 1.920 86 H HN 0.406 nan 8.280 nan 0.000 0.535 87 P HA -0.180 nan 4.420 nan 0.000 0.218 87 P C 1.437 178.627 177.300 -0.185 0.000 1.146 87 P CA 1.102 63.967 63.100 -0.391 0.000 0.820 87 P CB 0.396 31.818 31.700 -0.462 0.000 0.778 88 V N -2.129 117.758 119.914 -0.047 0.000 2.667 88 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 88 V C 1.589 177.506 176.094 -0.295 0.000 1.065 88 V CA 1.598 63.782 62.300 -0.195 0.000 1.083 88 V CB -0.829 30.764 31.823 -0.382 0.000 0.692 88 V HN -0.004 nan 8.190 nan 0.000 0.468 89 F N -0.751 119.275 119.950 0.127 0.000 2.619 89 F HA 0.111 4.638 4.527 -0.000 0.000 0.293 89 F C 2.378 178.192 175.800 0.022 0.000 1.119 89 F CA 0.375 58.454 58.000 0.133 0.000 1.445 89 F CB -0.210 38.957 39.000 0.279 0.000 1.119 89 F HN 0.099 nan 8.300 nan 0.000 0.573 90 Q N 0.363 120.254 119.800 0.152 0.000 2.119 90 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 90 Q C 1.195 177.200 176.000 0.008 0.000 0.972 90 Q CA 1.028 56.872 55.803 0.067 0.000 0.847 90 Q CB 0.012 28.771 28.738 0.035 0.000 0.903 90 Q HN 0.442 nan 8.270 nan 0.000 0.433 91 Q N 0.297 120.088 119.800 -0.015 0.000 2.166 91 Q HA 0.142 4.482 4.340 -0.000 0.000 0.226 91 Q C -1.075 174.898 176.000 -0.046 0.000 0.989 91 Q CA -0.457 55.327 55.803 -0.031 0.000 0.966 91 Q CB 1.159 29.877 28.738 -0.033 0.000 1.173 91 Q HN -0.170 nan 8.270 nan 0.000 0.509 92 E N 0.439 120.613 120.200 -0.043 0.000 2.129 92 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 92 E C -1.693 174.896 176.600 -0.018 0.000 0.900 92 E CA -0.201 56.171 56.400 -0.047 0.000 0.755 92 E CB 1.384 31.054 29.700 -0.049 0.000 1.117 92 E HN 0.489 nan 8.360 nan 0.000 0.410 93 S N 3.507 119.204 115.700 -0.005 0.000 2.794 93 S HA 0.378 4.848 4.470 -0.000 0.000 0.299 93 S C -0.137 174.527 174.600 0.107 0.000 1.179 93 S CA -0.605 57.621 58.200 0.043 0.000 0.838 93 S CB 0.126 63.339 63.200 0.022 0.000 1.206 93 S HN 0.453 nan 8.310 nan 0.000 0.523 94 F N 2.067 122.003 119.950 -0.024 0.000 2.098 94 F HA 0.114 4.641 4.527 -0.000 0.000 0.294 94 F C 2.325 178.119 175.800 -0.011 0.000 1.107 94 F CA 2.584 60.576 58.000 -0.012 0.000 1.234 94 F CB -1.217 37.777 39.000 -0.010 0.000 1.002 94 F HN 0.624 nan 8.300 nan 0.000 0.472 95 T N 1.058 115.543 114.554 -0.115 0.000 2.760 95 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 95 T C 1.910 176.493 174.700 -0.196 0.000 1.047 95 T CA 1.761 63.717 62.100 -0.241 0.000 1.139 95 T CB -0.358 68.432 68.868 -0.130 0.000 0.855 95 T HN 0.157 nan 8.240 nan 0.000 0.471 96 R N 1.243 121.685 120.500 -0.097 0.000 2.109 96 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 96 R C 2.598 178.937 176.300 0.065 0.000 1.132 96 R CA 1.645 57.735 56.100 -0.016 0.000 0.907 96 R CB -0.699 29.585 30.300 -0.026 0.000 0.825 96 R HN 0.220 nan 8.270 nan 0.000 0.432 97 Q N 0.052 119.867 119.800 0.025 0.000 2.062 97 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 97 Q C 2.243 178.259 176.000 0.027 0.000 0.996 97 Q CA 2.064 57.910 55.803 0.071 0.000 0.859 97 Q CB -0.865 27.912 28.738 0.065 0.000 0.920 97 Q HN 0.326 nan 8.270 nan 0.000 0.415 98 V N 1.284 121.085 119.914 -0.188 0.000 2.317 98 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 98 V C 2.485 178.501 176.094 -0.130 0.000 1.065 98 V CA 1.890 64.030 62.300 -0.268 0.000 1.049 98 V CB -0.724 30.752 31.823 -0.578 0.000 0.651 98 V HN 0.239 nan 8.190 nan 0.000 0.450 99 L N -1.956 119.228 121.223 -0.066 0.000 2.044 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 99 L C 2.444 179.357 176.870 0.071 0.000 1.075 99 L CA 1.693 56.535 54.840 0.003 0.000 0.747 99 L CB -0.521 41.572 42.059 0.057 0.000 0.903 99 L HN 0.439 nan 8.230 nan 0.000 0.435 100 W N 1.094 122.401 121.300 0.012 0.000 2.338 100 W HA -0.252 4.408 4.660 0.000 0.000 0.304 100 W C 2.429 178.939 176.519 -0.016 0.000 1.212 100 W CA 1.560 58.916 57.345 0.019 0.000 1.264 100 W CB 0.047 29.526 29.460 0.033 0.000 1.142 100 W HN 0.062 nan 8.180 nan 0.000 0.512 101 K N 0.385 120.881 120.400 0.160 0.000 2.217 101 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 101 K C 2.081 178.674 176.600 -0.011 0.000 1.051 101 K CA 0.636 56.968 56.287 0.074 0.000 0.952 101 K CB -0.921 31.619 32.500 0.066 0.000 0.736 101 K HN 0.140 nan 8.250 nan 0.000 0.453 102 L N 0.244 121.437 121.223 -0.050 0.000 2.141 102 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 102 L C 1.603 178.409 176.870 -0.107 0.000 1.094 102 L CA 1.040 55.824 54.840 -0.093 0.000 0.763 102 L CB -0.038 41.945 42.059 -0.127 0.000 0.908 102 L HN 0.235 nan 8.230 nan 0.000 0.437 103 L N -3.610 117.530 121.223 -0.139 0.000 2.693 103 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 103 L C 1.671 178.471 176.870 -0.117 0.000 1.127 103 L CA 0.643 55.393 54.840 -0.151 0.000 0.914 103 L CB -0.048 41.862 42.059 -0.248 0.000 1.193 103 L HN -0.175 nan 8.230 nan 0.000 0.502 104 K N -0.356 119.989 120.400 -0.093 0.000 2.354 104 K HA 0.348 4.668 4.320 -0.000 0.000 0.194 104 K C 1.312 177.913 176.600 0.002 0.000 1.045 104 K CA 0.824 57.086 56.287 -0.042 0.000 1.026 104 K CB 0.930 33.422 32.500 -0.013 0.000 0.866 104 K HN 0.327 nan 8.250 nan 0.000 0.530 105 V N 0.383 120.297 119.914 0.000 0.000 3.562 105 V HA 0.103 4.223 4.120 -0.000 0.000 0.270 105 V C 0.501 176.600 176.094 0.009 0.000 1.418 105 V CA 0.003 62.311 62.300 0.013 0.000 1.033 105 V CB 1.216 33.050 31.823 0.019 0.000 0.820 105 V HN -0.225 nan 8.190 nan 0.000 0.441 106 V N 2.418 122.328 119.914 -0.006 0.000 2.259 106 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 106 V C 0.178 176.284 176.094 0.020 0.000 1.051 106 V CA -0.906 61.391 62.300 -0.005 0.000 0.830 106 V CB -0.056 31.744 31.823 -0.039 0.000 1.080 106 V HN 0.380 nan 8.190 nan 0.000 0.467 107 K N 2.526 122.956 120.400 0.049 0.000 2.118 107 K HA 0.436 4.756 4.320 -0.000 0.000 0.240 107 K C 0.011 176.702 176.600 0.151 0.000 1.035 107 K CA -0.688 55.660 56.287 0.103 0.000 0.899 107 K CB 0.697 33.255 32.500 0.097 0.000 1.085 107 K HN 0.416 nan 8.250 nan 0.000 0.498 108 F N 1.044 121.024 119.950 0.050 0.000 2.612 108 F HA 0.070 4.597 4.527 -0.000 0.000 0.389 108 F C 1.279 177.100 175.800 0.034 0.000 1.055 108 F CA 1.849 59.888 58.000 0.065 0.000 1.232 108 F CB -0.258 38.765 39.000 0.038 0.000 1.044 108 F HN 0.825 nan 8.300 nan 0.000 0.560 109 G N 4.040 112.476 108.800 -0.607 0.000 2.527 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 109 G C 0.416 175.242 174.900 -0.124 0.000 1.177 109 G CA 0.072 44.838 45.100 -0.557 0.000 0.695 109 G HN 0.694 nan 8.290 nan 0.000 0.517 110 E N 0.349 120.520 120.200 -0.049 0.000 2.458 110 E HA 0.384 4.734 4.350 -0.000 0.000 0.264 110 E C -0.121 176.502 176.600 0.038 0.000 1.097 110 E CA 0.659 57.067 56.400 0.013 0.000 0.973 110 E CB 1.264 30.971 29.700 0.013 0.000 0.963 110 E HN 0.340 nan 8.360 nan 0.000 0.451 111 V N 3.036 122.963 119.914 0.022 0.000 2.876 111 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 111 V C -0.343 175.749 176.094 -0.005 0.000 1.085 111 V CA -0.804 61.500 62.300 0.006 0.000 0.945 111 V CB 2.020 33.822 31.823 -0.035 0.000 1.017 111 V HN 0.573 nan 8.190 nan 0.000 0.428 112 I N 1.783 122.347 120.570 -0.011 0.000 2.827 112 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 112 I C -0.195 175.924 176.117 0.003 0.000 1.235 112 I CA -0.199 61.096 61.300 -0.008 0.000 1.021 112 I CB 2.468 40.454 38.000 -0.022 0.000 1.259 112 I HN 0.744 nan 8.210 nan 0.000 0.427 113 S N 4.430 120.153 115.700 0.039 0.000 2.580 113 S HA 0.234 4.704 4.470 -0.000 0.000 0.274 113 S C 0.849 175.519 174.600 0.118 0.000 1.329 113 S CA 0.159 58.423 58.200 0.106 0.000 1.036 113 S CB 0.612 63.873 63.200 0.101 0.000 0.919 113 S HN 0.613 nan 8.310 nan 0.000 0.515 114 Y N 1.754 122.065 120.300 0.017 0.000 2.069 114 Y HA -0.244 4.306 4.550 -0.000 0.000 0.278 114 Y C 2.891 178.813 175.900 0.037 0.000 1.175 114 Y CA 2.242 60.355 58.100 0.022 0.000 1.134 114 Y CB -0.252 38.224 38.460 0.026 0.000 0.965 114 Y HN 0.732 nan 8.280 nan 0.000 0.498 115 Q N 0.703 120.634 119.800 0.219 0.000 1.993 115 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 115 Q C 2.069 178.131 176.000 0.102 0.000 0.984 115 Q CA 1.984 57.871 55.803 0.139 0.000 0.837 115 Q CB -0.333 28.465 28.738 0.100 0.000 0.902 115 Q HN 0.596 nan 8.270 nan 0.000 0.423 116 Q N 0.130 119.978 119.800 0.081 0.000 2.217 116 Q HA -0.210 4.130 4.340 -0.000 0.000 0.209 116 Q C 2.138 178.167 176.000 0.049 0.000 0.988 116 Q CA 1.542 57.379 55.803 0.056 0.000 0.878 116 Q CB -0.142 28.621 28.738 0.042 0.000 0.909 116 Q HN 0.285 nan 8.270 nan 0.000 0.424 117 L N 0.075 121.322 121.223 0.041 0.000 2.044 117 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 117 L C 2.161 179.070 176.870 0.064 0.000 1.075 117 L CA 1.795 56.646 54.840 0.018 0.000 0.747 117 L CB -0.723 41.310 42.059 -0.044 0.000 0.903 117 L HN 0.109 nan 8.230 nan 0.000 0.435 118 A N -0.374 122.517 122.820 0.119 0.000 1.986 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 118 A C 2.406 180.096 177.584 0.177 0.000 1.171 118 A CA 1.952 54.126 52.037 0.228 0.000 0.640 118 A CB -1.102 18.044 19.000 0.242 0.000 0.811 118 A HN 0.593 nan 8.150 nan 0.000 0.451 119 A N -0.374 122.512 122.820 0.110 0.000 1.855 119 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 119 A C 2.101 179.735 177.584 0.083 0.000 1.191 119 A CA 1.466 53.552 52.037 0.082 0.000 0.613 119 A CB -0.672 18.363 19.000 0.059 0.000 0.829 119 A HN 0.443 nan 8.150 nan 0.000 0.442 120 L N -0.426 120.841 121.223 0.073 0.000 2.081 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 120 L C 2.625 179.547 176.870 0.087 0.000 1.080 120 L CA 1.395 56.275 54.840 0.066 0.000 0.754 120 L CB -0.319 41.768 42.059 0.047 0.000 0.893 120 L HN 0.400 nan 8.230 nan 0.000 0.433 121 A N -1.072 121.821 122.820 0.121 0.000 2.276 121 A HA 0.429 4.749 4.320 -0.000 0.000 0.212 121 A C 1.501 179.227 177.584 0.238 0.000 1.230 121 A CA 0.741 52.885 52.037 0.178 0.000 0.844 121 A CB -0.780 18.323 19.000 0.173 0.000 0.860 121 A HN 0.550 nan 8.150 nan 0.000 0.486 122 G N 0.467 109.357 108.800 0.150 0.000 3.298 122 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 122 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 122 G C 0.237 175.181 174.900 0.074 0.000 1.681 122 G CA -0.002 45.158 45.100 0.099 0.000 1.094 122 G HN 0.776 nan 8.290 nan 0.000 0.575 123 N N 3.832 122.548 118.700 0.027 0.000 2.394 123 N HA 0.201 4.941 4.740 -0.000 0.000 0.277 123 N C -0.547 174.970 175.510 0.012 0.000 1.346 123 N CA -0.464 52.556 53.050 -0.049 0.000 0.910 123 N CB 1.127 39.478 38.487 -0.227 0.000 1.201 123 N HN 0.317 nan 8.380 nan 0.000 0.488 124 P HA -0.006 nan 4.420 nan 0.000 0.235 124 P C 0.068 177.388 177.300 0.032 0.000 1.177 124 P CA 0.761 63.888 63.100 0.046 0.000 0.785 124 P CB 0.341 32.063 31.700 0.037 0.000 0.885 125 K N 0.128 120.528 120.400 -0.000 0.000 2.458 125 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 125 K C 0.713 177.306 176.600 -0.011 0.000 1.024 125 K CA -0.018 56.266 56.287 -0.006 0.000 1.108 125 K CB 0.245 32.732 32.500 -0.022 0.000 0.846 125 K HN 0.005 nan 8.250 nan 0.000 0.518 126 A N 0.749 123.566 122.820 -0.005 0.000 3.064 126 A HA 0.531 4.851 4.320 -0.000 0.000 0.339 126 A C 0.758 178.434 177.584 0.154 0.000 1.078 126 A CA -0.431 51.606 52.037 0.001 0.000 0.869 126 A CB 0.344 19.219 19.000 -0.207 0.000 1.067 126 A HN 0.201 nan 8.150 nan 0.000 0.480 127 A N 0.825 123.729 122.820 0.141 0.000 1.911 127 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 127 A C 2.006 179.719 177.584 0.215 0.000 1.189 127 A CA 1.084 53.241 52.037 0.200 0.000 0.639 127 A CB -0.331 18.763 19.000 0.157 0.000 0.839 127 A HN 0.637 nan 8.150 nan 0.000 0.449 128 R N -0.160 120.419 120.500 0.131 0.000 2.139 128 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 128 R C 2.098 178.489 176.300 0.151 0.000 1.145 128 R CA 1.455 57.617 56.100 0.103 0.000 0.976 128 R CB -0.278 30.052 30.300 0.050 0.000 0.866 128 R HN 0.480 nan 8.270 nan 0.000 0.449 129 A N -0.223 122.722 122.820 0.207 0.000 1.970 129 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 129 A C 2.070 179.848 177.584 0.324 0.000 1.170 129 A CA 0.963 53.178 52.037 0.298 0.000 0.645 129 A CB -0.109 19.121 19.000 0.383 0.000 0.816 129 A HN 0.197 nan 8.150 nan 0.000 0.447 130 V N 0.143 120.249 119.914 0.320 0.000 2.867 130 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 130 V C 2.497 178.639 176.094 0.080 0.000 1.099 130 V CA 1.515 63.868 62.300 0.089 0.000 1.122 130 V CB -1.286 30.602 31.823 0.107 0.000 0.708 130 V HN 0.598 nan 8.190 nan 0.000 0.490 131 G N 0.559 109.479 108.800 0.200 0.000 2.456 131 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.213 131 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.213 131 G C 1.648 176.600 174.900 0.086 0.000 1.215 131 G CA 0.640 45.868 45.100 0.214 0.000 0.805 131 G HN 0.525 nan 8.290 nan 0.000 0.537 132 G N 0.993 109.839 108.800 0.077 0.000 2.499 132 G HA2 0.035 3.995 3.960 -0.000 0.000 0.221 132 G HA3 0.035 3.995 3.960 -0.000 0.000 0.221 132 G C 1.904 176.800 174.900 -0.007 0.000 1.109 132 G CA 1.606 46.728 45.100 0.037 0.000 0.749 132 G HN 0.675 nan 8.290 nan 0.000 0.568 133 A N 0.478 123.282 122.820 -0.027 0.000 1.872 133 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 133 A C 2.424 179.923 177.584 -0.141 0.000 1.187 133 A CA 1.715 53.679 52.037 -0.121 0.000 0.614 133 A CB -0.276 18.580 19.000 -0.241 0.000 0.826 133 A HN 0.278 nan 8.150 nan 0.000 0.442 134 M N 0.405 119.931 119.600 -0.123 0.000 2.117 134 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 134 M C 2.251 178.466 176.300 -0.142 0.000 1.065 134 M CA 1.984 57.193 55.300 -0.153 0.000 1.114 134 M CB -1.263 31.238 32.600 -0.165 0.000 1.361 134 M HN 0.689 nan 8.290 nan 0.000 0.408 135 R N -0.204 120.242 120.500 -0.091 0.000 2.115 135 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 135 R C 2.044 178.285 176.300 -0.098 0.000 1.111 135 R CA 1.568 57.615 56.100 -0.088 0.000 0.976 135 R CB -1.309 28.967 30.300 -0.040 0.000 0.870 135 R HN 0.368 nan 8.270 nan 0.000 0.445 136 G N 1.523 110.262 108.800 -0.101 0.000 2.625 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 136 G C 0.260 175.051 174.900 -0.182 0.000 1.132 136 G CA -0.182 44.848 45.100 -0.117 0.000 0.782 136 G HN 0.311 nan 8.290 nan 0.000 0.538 137 N N 1.390 119.981 118.700 -0.182 0.000 2.427 137 N HA 0.097 4.837 4.740 -0.000 0.000 0.269 137 N C -0.628 174.772 175.510 -0.184 0.000 1.235 137 N CA -1.802 51.131 53.050 -0.195 0.000 0.934 137 N CB 1.626 40.007 38.487 -0.176 0.000 1.121 137 N HN 0.051 nan 8.380 nan 0.000 0.480 138 P HA -0.035 nan 4.420 nan 0.000 0.222 138 P C 0.168 177.403 177.300 -0.109 0.000 1.157 138 P CA 0.584 63.554 63.100 -0.218 0.000 0.816 138 P CB 0.241 31.644 31.700 -0.495 0.000 0.813 139 V N -1.110 118.755 119.914 -0.083 0.000 2.180 139 V HA 0.400 4.520 4.120 -0.000 0.000 0.265 139 V C -2.522 173.517 176.094 -0.092 0.000 1.214 139 V CA -2.684 59.563 62.300 -0.088 0.000 1.130 139 V CB -0.053 31.685 31.823 -0.143 0.000 1.266 139 V HN 0.002 nan 8.190 nan 0.000 0.473 140 P HA 0.422 nan 4.420 nan 0.000 0.274 140 P C 1.142 178.477 177.300 0.059 0.000 1.256 140 P CA 0.105 63.221 63.100 0.026 0.000 0.795 140 P CB 1.946 33.709 31.700 0.105 0.000 1.038 141 I N -3.344 117.320 120.570 0.156 0.000 4.205 141 I HA -0.380 3.790 4.170 -0.000 0.000 0.094 141 I C 1.627 177.738 176.117 -0.010 0.000 0.521 141 I CA 1.234 62.614 61.300 0.133 0.000 1.179 141 I CB -1.510 36.564 38.000 0.123 0.000 1.046 141 I HN 0.272 nan 8.210 nan 0.000 0.179 142 L N 1.042 122.116 121.223 -0.248 0.000 2.068 142 L HA 0.283 4.623 4.340 -0.000 0.000 0.204 142 L C 1.062 177.688 176.870 -0.407 0.000 1.076 142 L CA 1.977 56.384 54.840 -0.722 0.000 0.753 142 L CB 0.098 41.711 42.059 -0.744 0.000 0.910 142 L HN 0.230 nan 8.230 nan 0.000 0.439 143 I N 2.672 123.078 120.570 -0.273 0.000 2.347 143 I HA 0.221 4.391 4.170 -0.000 0.000 0.283 143 I C -1.921 174.087 176.117 -0.182 0.000 1.058 143 I CA -1.758 59.412 61.300 -0.216 0.000 1.202 143 I CB 1.153 39.048 38.000 -0.175 0.000 1.386 143 I HN 0.104 nan 8.210 nan 0.000 0.475 144 P HA -0.059 nan 4.420 nan 0.000 0.232 144 P C 1.047 178.090 177.300 -0.428 0.000 1.606 144 P CA -0.035 62.766 63.100 -0.498 0.000 1.105 144 P CB -0.636 30.727 31.700 -0.563 0.000 1.919 145 C N -0.406 118.767 119.300 -0.212 0.000 2.525 145 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 145 C C 2.166 177.143 174.990 -0.021 0.000 1.437 145 C CA -0.175 58.737 59.018 -0.177 0.000 1.704 145 C CB -2.464 25.145 27.740 -0.218 0.000 1.672 145 C HN 0.538 nan 8.230 nan 0.000 0.582 146 H N 0.519 119.706 119.070 0.195 0.000 2.520 146 H HA 0.157 4.713 4.556 0.000 0.000 0.279 146 H C 1.584 176.997 175.328 0.141 0.000 0.990 146 H CA 0.318 56.548 56.048 0.304 0.000 1.288 146 H CB -0.439 29.541 29.762 0.363 0.000 1.446 146 H HN 0.362 nan 8.280 nan 0.000 0.538 147 R N 1.559 122.056 120.500 -0.004 0.000 2.237 147 R HA 0.074 4.414 4.340 -0.000 0.000 0.219 147 R C 0.582 176.880 176.300 -0.002 0.000 1.080 147 R CA 0.118 56.247 56.100 0.050 0.000 0.995 147 R CB -0.395 29.878 30.300 -0.045 0.000 0.875 147 R HN 0.116 nan 8.270 nan 0.000 0.462 148 V N 2.913 122.784 119.914 -0.072 0.000 2.585 148 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 148 V C 0.439 176.511 176.094 -0.036 0.000 1.035 148 V CA -0.054 62.141 62.300 -0.176 0.000 1.084 148 V CB 1.233 32.798 31.823 -0.430 0.000 0.953 148 V HN 0.089 nan 8.190 nan 0.000 0.483 149 V N 2.569 122.535 119.914 0.086 0.000 2.932 149 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 149 V C -0.179 176.166 176.094 0.419 0.000 1.147 149 V CA -1.211 61.258 62.300 0.281 0.000 0.951 149 V CB 0.859 32.760 31.823 0.129 0.000 1.031 149 V HN 0.795 nan 8.190 nan 0.000 0.426 150 C N 2.373 121.853 119.300 0.300 0.000 2.641 150 C HA 0.137 4.597 4.460 -0.000 0.000 0.412 150 C C 2.372 177.405 174.990 0.072 0.000 1.312 150 C CA 0.960 60.006 59.018 0.047 0.000 1.838 150 C CB 0.416 28.115 27.740 -0.067 0.000 2.682 150 C HN 1.108 nan 8.230 nan 0.000 0.627 151 S N 1.472 117.193 115.700 0.036 0.000 2.447 151 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 151 S C 1.990 176.599 174.600 0.014 0.000 1.006 151 S CA 1.281 59.503 58.200 0.036 0.000 0.957 151 S CB -0.115 63.101 63.200 0.027 0.000 0.773 151 S HN 0.874 nan 8.310 nan 0.000 0.507 152 S N 0.406 116.105 115.700 -0.001 0.000 2.370 152 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 152 S C 1.818 176.419 174.600 0.002 0.000 1.033 152 S CA 1.258 59.455 58.200 -0.005 0.000 1.011 152 S CB -0.371 62.820 63.200 -0.015 0.000 0.852 152 S HN 0.774 nan 8.310 nan 0.000 0.457 153 G N 0.001 108.807 108.800 0.010 0.000 2.227 153 G HA2 0.104 4.064 3.960 -0.000 0.000 0.168 153 G HA3 0.104 4.064 3.960 -0.000 0.000 0.168 153 G C -0.021 174.883 174.900 0.007 0.000 1.006 153 G CA -0.115 44.989 45.100 0.006 0.000 0.684 153 G HN 0.803 nan 8.290 nan 0.000 0.489 154 A N -0.193 122.637 122.820 0.017 0.000 2.252 154 A HA 0.827 5.147 4.320 -0.000 0.000 0.305 154 A C 1.627 179.241 177.584 0.050 0.000 1.097 154 A CA 0.412 52.463 52.037 0.024 0.000 0.849 154 A CB 1.107 20.119 19.000 0.020 0.000 1.142 154 A HN 0.832 nan 8.150 nan 0.000 0.499 155 V N 0.841 120.789 119.914 0.056 0.000 2.515 155 V HA 0.131 4.251 4.120 -0.000 0.000 0.250 155 V C 1.859 178.037 176.094 0.141 0.000 1.058 155 V CA 2.031 64.383 62.300 0.087 0.000 1.064 155 V CB -1.920 29.948 31.823 0.075 0.000 0.675 155 V HN 1.906 nan 8.190 nan 0.000 0.461 156 G N 0.141 109.010 108.800 0.116 0.000 2.498 156 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.245 156 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.245 156 G C -0.210 174.780 174.900 0.150 0.000 1.204 156 G CA 0.224 45.403 45.100 0.132 0.000 0.933 156 G HN 0.430 nan 8.290 nan 0.000 0.574 157 N N -1.331 117.485 118.700 0.195 0.000 2.619 157 N HA 0.701 5.441 4.740 -0.000 0.000 0.294 157 N C -1.582 174.101 175.510 0.288 0.000 1.279 157 N CA -0.354 52.814 53.050 0.196 0.000 0.867 157 N CB 2.368 40.937 38.487 0.137 0.000 1.329 157 N HN 0.621 nan 8.380 nan 0.000 0.557 158 Y N -0.650 119.707 120.300 0.095 0.000 2.521 158 Y HA 0.106 4.656 4.550 0.000 0.000 0.328 158 Y C 0.572 176.514 175.900 0.070 0.000 1.151 158 Y CA -0.409 57.745 58.100 0.090 0.000 1.054 158 Y CB 1.447 39.967 38.460 0.100 0.000 1.338 158 Y HN 0.481 nan 8.280 nan 0.000 0.453 159 S N 2.066 117.758 115.700 -0.014 0.000 2.348 159 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 159 S C 1.383 176.085 174.600 0.171 0.000 1.033 159 S CA 1.430 59.655 58.200 0.042 0.000 1.010 159 S CB -0.398 62.764 63.200 -0.064 0.000 0.891 159 S HN 0.876 nan 8.310 nan 0.000 0.442 160 G N 1.032 110.035 108.800 0.338 0.000 3.471 160 G HA2 0.459 4.419 3.960 -0.000 0.000 0.254 160 G HA3 0.459 4.419 3.960 -0.000 0.000 0.254 160 G C 0.457 175.494 174.900 0.227 0.000 1.199 160 G CA 0.033 45.301 45.100 0.279 0.000 1.683 160 G HN 0.742 nan 8.290 nan 0.000 0.625 161 G N -0.278 108.641 108.800 0.199 0.000 3.137 161 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 161 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 161 G C 0.629 175.598 174.900 0.116 0.000 0.988 161 G CA -0.122 45.054 45.100 0.128 0.000 0.789 161 G HN 0.819 nan 8.290 nan 0.000 0.544 162 L N 2.132 123.421 121.223 0.111 0.000 2.189 162 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 162 L C 2.963 179.848 176.870 0.025 0.000 1.097 162 L CA 2.646 57.540 54.840 0.091 0.000 0.764 162 L CB -0.325 41.788 42.059 0.091 0.000 0.900 162 L HN 1.196 nan 8.230 nan 0.000 0.436 163 A N -0.600 122.237 122.820 0.027 0.000 1.892 163 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 163 A C 2.175 179.765 177.584 0.010 0.000 1.188 163 A CA 2.235 54.289 52.037 0.028 0.000 0.631 163 A CB -1.059 17.959 19.000 0.030 0.000 0.822 163 A HN 0.336 nan 8.150 nan 0.000 0.447 164 V N -0.044 119.829 119.914 -0.068 0.000 2.407 164 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 164 V C 2.480 178.435 176.094 -0.232 0.000 1.055 164 V CA 2.361 64.578 62.300 -0.139 0.000 1.049 164 V CB -0.713 30.971 31.823 -0.232 0.000 0.662 164 V HN 0.661 nan 8.190 nan 0.000 0.455 165 K N -0.225 119.939 120.400 -0.393 0.000 2.097 165 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 165 K C 2.214 178.782 176.600 -0.054 0.000 1.049 165 K CA 1.385 57.495 56.287 -0.296 0.000 0.933 165 K CB -0.035 32.401 32.500 -0.106 0.000 0.717 165 K HN 0.474 nan 8.250 nan 0.000 0.442 166 E N -0.041 120.163 120.200 0.006 0.000 2.012 166 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 166 E C 1.719 178.369 176.600 0.083 0.000 1.007 166 E CA 1.406 57.838 56.400 0.053 0.000 0.816 166 E CB -0.686 29.054 29.700 0.067 0.000 0.762 166 E HN 0.465 nan 8.360 nan 0.000 0.451 167 W N 1.959 123.235 121.300 -0.039 0.000 2.304 167 W HA -0.241 4.419 4.660 -0.000 0.000 0.315 167 W C 2.267 178.787 176.519 0.003 0.000 1.233 167 W CA 1.814 59.153 57.345 -0.009 0.000 1.261 167 W CB -0.468 28.987 29.460 -0.008 0.000 1.150 167 W HN -0.001 nan 8.180 nan 0.000 0.494 168 L N -0.188 121.225 121.223 0.317 0.000 1.970 168 L HA -0.310 4.030 4.340 -0.000 0.000 0.212 168 L C 2.597 179.438 176.870 -0.049 0.000 1.071 168 L CA 1.778 56.700 54.840 0.137 0.000 0.751 168 L CB -1.332 40.591 42.059 -0.227 0.000 0.889 168 L HN 0.069 nan 8.230 nan 0.000 0.432 169 L N -0.496 120.715 121.223 -0.019 0.000 2.013 169 L HA -0.290 4.049 4.340 -0.000 0.000 0.212 169 L C 2.880 179.744 176.870 -0.011 0.000 1.073 169 L CA 1.411 56.318 54.840 0.111 0.000 0.753 169 L CB -0.857 41.305 42.059 0.171 0.000 0.890 169 L HN 0.318 nan 8.230 nan 0.000 0.432 170 A N -0.232 122.530 122.820 -0.097 0.000 1.849 170 A HA -0.356 3.964 4.320 -0.000 0.000 0.217 170 A C 2.161 179.519 177.584 -0.377 0.000 1.202 170 A CA 2.278 54.184 52.037 -0.218 0.000 0.629 170 A CB -1.133 17.711 19.000 -0.260 0.000 0.834 170 A HN 0.593 nan 8.150 nan 0.000 0.447 171 H N 0.343 119.014 119.070 -0.665 0.000 2.426 171 H HA -0.106 4.449 4.556 -0.000 0.000 0.298 171 H C 1.697 176.775 175.328 -0.416 0.000 1.107 171 H CA 2.020 57.641 56.048 -0.712 0.000 1.298 171 H CB -0.173 28.911 29.762 -1.129 0.000 1.377 171 H HN 0.655 nan 8.280 nan 0.000 0.519 172 E N -0.554 119.304 120.200 -0.570 0.000 2.427 172 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 172 E C 0.359 176.460 176.600 -0.832 0.000 1.028 172 E CA 0.451 56.371 56.400 -0.800 0.000 0.864 172 E CB 0.257 29.549 29.700 -0.681 0.000 0.813 172 E HN 0.622 nan 8.360 nan 0.000 0.514 173 G N 2.049 110.431 108.800 -0.696 0.000 2.721 173 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.462 173 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.462 173 G C -0.713 173.745 174.900 -0.736 0.000 1.062 173 G CA -0.621 44.121 45.100 -0.597 0.000 1.233 173 G HN 0.154 nan 8.290 nan 0.000 0.545 174 H N 0.000 118.978 119.070 -0.153 0.000 2.539 174 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 174 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 174 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496