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 3d1m_1_B DATA FIRST_RESID 40 DATA SEQUENCE LTPLAYKQFI PNVAEKTLGA SGRYEGKITR NSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDKLNA LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRSKY GMLARLAVEA GFDWVYYESK AHIHCSVKAE 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.872 176.870 0.003 0.000 1.165 40 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 40 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 41 T N -0.280 114.282 114.554 0.013 0.000 2.771 41 T HA 0.637 4.988 4.350 0.001 0.000 0.281 41 T C -2.505 172.221 174.700 0.043 0.000 0.982 41 T CA -2.039 60.077 62.100 0.027 0.000 0.978 41 T CB 1.558 70.440 68.868 0.022 0.000 0.930 41 T HN 0.231 nan 8.240 nan 0.000 0.447 42 P HA 0.136 nan 4.420 nan 0.000 0.269 42 P C 0.112 177.475 177.300 0.105 0.000 1.209 42 P CA -0.513 62.645 63.100 0.096 0.000 0.776 42 P CB 0.723 32.498 31.700 0.127 0.000 0.876 43 L N 1.000 122.301 121.223 0.129 0.000 2.452 43 L HA 0.332 4.673 4.340 0.001 0.000 0.267 43 L C 1.153 178.189 176.870 0.277 0.000 1.188 43 L CA -0.497 54.442 54.840 0.164 0.000 0.821 43 L CB 0.078 42.239 42.059 0.170 0.000 1.102 43 L HN 0.436 nan 8.230 nan 0.000 0.470 44 A N 1.772 124.690 122.820 0.162 0.000 2.286 44 A HA 0.272 4.593 4.320 0.001 0.000 0.286 44 A C -0.689 176.843 177.584 -0.087 0.000 1.097 44 A CA -0.404 51.680 52.037 0.079 0.000 0.821 44 A CB 0.297 19.298 19.000 0.002 0.000 1.076 44 A HN 0.563 nan 8.150 nan 0.000 0.490 45 Y N 1.446 121.402 120.300 -0.574 0.000 2.810 45 Y HA 0.114 4.665 4.550 0.001 0.000 0.332 45 Y C 0.955 176.608 175.900 -0.411 0.000 1.243 45 Y CA 1.004 58.503 58.100 -1.002 0.000 1.537 45 Y CB 0.249 38.275 38.460 -0.724 0.000 1.265 45 Y HN 0.830 nan 8.280 nan 0.000 0.572 46 K N 2.112 122.076 120.400 -0.727 0.000 3.547 46 K HA -0.312 4.008 4.320 0.001 0.000 0.309 46 K C -0.002 176.624 176.600 0.043 0.000 1.324 46 K CA 1.279 57.337 56.287 -0.382 0.000 0.988 46 K CB -1.341 30.809 32.500 -0.584 0.000 1.261 46 K HN 0.957 nan 8.250 nan 0.000 0.444 47 Q N 0.191 119.978 119.800 -0.021 0.000 2.340 47 Q HA 0.405 4.745 4.340 0.001 0.000 0.249 47 Q C -0.354 175.691 176.000 0.076 0.000 0.957 47 Q CA -0.322 55.426 55.803 -0.091 0.000 0.882 47 Q CB 0.461 29.149 28.738 -0.082 0.000 1.235 47 Q HN 0.140 nan 8.270 nan 0.000 0.439 48 F N 1.577 121.514 119.950 -0.021 0.000 2.576 48 F HA 0.725 5.253 4.527 0.000 0.000 0.313 48 F C -1.092 174.596 175.800 -0.186 0.000 1.078 48 F CA -1.195 56.654 58.000 -0.252 0.000 0.921 48 F CB 1.097 39.750 39.000 -0.578 0.000 1.232 48 F HN 0.276 nan 8.300 nan 0.000 0.459 49 I N 3.181 123.693 120.570 -0.097 0.000 2.534 49 I HA 0.366 4.537 4.170 0.001 0.000 0.288 49 I C -2.448 173.707 176.117 0.064 0.000 1.077 49 I CA -2.326 58.979 61.300 0.008 0.000 1.051 49 I CB 2.869 40.867 38.000 -0.004 0.000 1.234 49 I HN 0.380 nan 8.210 nan 0.000 0.425 50 P HA 0.015 nan 4.420 nan 0.000 0.272 50 P C -0.451 177.063 177.300 0.357 0.000 1.240 50 P CA -0.300 62.941 63.100 0.235 0.000 0.791 50 P CB 0.635 32.476 31.700 0.235 0.000 0.978 51 N N 0.490 119.329 118.700 0.232 0.000 3.115 51 N HA 0.150 4.890 4.740 0.001 0.000 0.305 51 N C -0.411 175.356 175.510 0.427 0.000 1.305 51 N CA -0.171 53.019 53.050 0.233 0.000 1.154 51 N CB -1.096 37.392 38.487 0.002 0.000 1.454 51 N HN 0.200 nan 8.380 nan 0.000 0.551 52 V N -3.212 117.037 119.914 0.558 0.000 3.182 52 V HA 0.856 4.977 4.120 0.001 0.000 0.308 52 V C 0.008 176.187 176.094 0.141 0.000 1.240 52 V CA -1.488 61.003 62.300 0.319 0.000 1.063 52 V CB 0.867 32.785 31.823 0.159 0.000 1.076 52 V HN 0.117 nan 8.190 nan 0.000 0.446 53 A N 0.123 122.880 122.820 -0.105 0.000 2.498 53 A HA 0.306 4.627 4.320 0.001 0.000 0.239 53 A C 1.173 178.353 177.584 -0.672 0.000 1.068 53 A CA 0.707 52.504 52.037 -0.401 0.000 0.766 53 A CB -0.074 18.747 19.000 -0.297 0.000 1.003 53 A HN 1.191 nan 8.150 nan 0.000 0.497 54 E N 1.414 120.824 120.200 -1.317 0.000 2.070 54 E HA -0.213 4.137 4.350 0.001 0.000 0.197 54 E C 0.729 176.889 176.600 -0.734 0.000 1.004 54 E CA 1.676 57.025 56.400 -1.752 0.000 0.805 54 E CB -0.016 28.528 29.700 -1.927 0.000 0.744 54 E HN 0.619 nan 8.360 nan 0.000 0.451 55 K N 1.054 121.160 120.400 -0.490 0.000 2.437 55 K HA 0.047 4.368 4.320 0.001 0.000 0.198 55 K C 0.485 176.985 176.600 -0.166 0.000 1.024 55 K CA 0.439 56.577 56.287 -0.249 0.000 1.148 55 K CB 0.568 32.959 32.500 -0.182 0.000 0.860 55 K HN 0.261 nan 8.250 nan 0.000 0.515 56 T N -2.471 111.973 114.554 -0.184 0.000 2.902 56 T HA 0.302 4.652 4.350 0.001 0.000 0.280 56 T C 1.595 176.261 174.700 -0.057 0.000 0.992 56 T CA -0.735 61.305 62.100 -0.099 0.000 1.015 56 T CB 1.259 70.077 68.868 -0.084 0.000 1.044 56 T HN -0.065 nan 8.240 nan 0.000 0.520 57 L N 1.149 122.356 121.223 -0.027 0.000 2.079 57 L HA 0.017 4.358 4.340 0.001 0.000 0.210 57 L C 2.839 179.716 176.870 0.011 0.000 1.081 57 L CA 1.686 56.523 54.840 -0.006 0.000 0.752 57 L CB -0.831 41.228 42.059 -0.000 0.000 0.896 57 L HN 1.025 nan 8.230 nan 0.000 0.433 58 G N -1.394 107.418 108.800 0.021 0.000 2.598 58 G HA2 0.125 4.085 3.960 0.001 0.000 0.215 58 G HA3 0.125 4.085 3.960 0.001 0.000 0.215 58 G C 0.959 175.908 174.900 0.082 0.000 1.131 58 G CA 0.739 45.869 45.100 0.051 0.000 0.785 58 G HN 0.477 nan 8.290 nan 0.000 0.539 59 A N -0.052 122.804 122.820 0.060 0.000 3.245 59 A HA 0.636 4.956 4.320 0.001 0.000 0.202 59 A C 1.940 179.569 177.584 0.076 0.000 1.796 59 A CA 0.854 52.958 52.037 0.112 0.000 1.861 59 A CB -0.344 18.672 19.000 0.026 0.000 1.445 59 A HN 0.066 nan 8.150 nan 0.000 0.438 60 S N -0.680 115.027 115.700 0.011 0.000 2.524 60 S HA 0.435 4.906 4.470 0.001 0.000 0.216 60 S C 0.901 175.500 174.600 -0.002 0.000 0.987 60 S CA 0.801 59.023 58.200 0.037 0.000 0.909 60 S CB -0.248 62.988 63.200 0.060 0.000 0.781 60 S HN 1.947 nan 8.310 nan 0.000 0.521 61 G N 2.340 111.116 108.800 -0.040 0.000 2.828 61 G HA2 -0.191 3.769 3.960 0.001 0.000 0.463 61 G HA3 -0.191 3.769 3.960 0.001 0.000 0.463 61 G C -0.753 174.134 174.900 -0.022 0.000 1.394 61 G CA -1.037 44.046 45.100 -0.028 0.000 0.862 61 G HN 0.283 nan 8.290 nan 0.000 0.540 62 R N -0.704 119.795 120.500 -0.002 0.000 2.734 62 R HA 0.201 4.541 4.340 0.001 0.000 0.266 62 R C 0.362 176.714 176.300 0.086 0.000 1.044 62 R CA -0.371 55.748 56.100 0.032 0.000 1.128 62 R CB 0.156 30.475 30.300 0.032 0.000 1.010 62 R HN 0.593 nan 8.270 nan 0.000 0.461 63 Y N 1.548 121.833 120.300 -0.024 0.000 2.610 63 Y HA -0.093 4.458 4.550 0.001 0.000 0.332 63 Y C 0.823 176.733 175.900 0.018 0.000 1.201 63 Y CA 0.694 58.797 58.100 0.005 0.000 1.465 63 Y CB 0.523 38.991 38.460 0.014 0.000 1.283 63 Y HN 0.598 nan 8.280 nan 0.000 0.563 64 E N 3.708 123.709 120.200 -0.332 0.000 2.538 64 E HA 0.328 4.679 4.350 0.001 0.000 0.207 64 E C 0.202 176.552 176.600 -0.417 0.000 1.002 64 E CA 0.353 56.592 56.400 -0.269 0.000 0.952 64 E CB 0.300 29.916 29.700 -0.139 0.000 1.031 64 E HN 0.908 nan 8.360 nan 0.000 0.476 65 G N 2.259 110.467 108.800 -0.987 0.000 2.592 65 G HA2 -0.161 3.800 3.960 0.001 0.000 0.685 65 G HA3 -0.161 3.800 3.960 0.001 0.000 0.685 65 G C -0.916 173.719 174.900 -0.442 0.000 1.278 65 G CA -0.997 43.714 45.100 -0.649 0.000 0.822 65 G HN 0.033 nan 8.290 nan 0.000 0.652 66 K N 0.418 120.809 120.400 -0.015 0.000 2.448 66 K HA 0.390 4.710 4.320 0.001 0.000 0.278 66 K C 0.281 176.980 176.600 0.164 0.000 1.009 66 K CA -0.149 56.261 56.287 0.205 0.000 0.995 66 K CB 0.191 32.801 32.500 0.183 0.000 0.917 66 K HN 0.393 nan 8.250 nan 0.000 0.481 67 I N 4.359 125.115 120.570 0.311 0.000 2.330 67 I HA 0.097 4.268 4.170 0.001 0.000 0.289 67 I C 0.476 176.880 176.117 0.477 0.000 1.001 67 I CA -0.607 60.897 61.300 0.339 0.000 1.193 67 I CB 1.622 39.822 38.000 0.333 0.000 1.345 67 I HN 0.725 nan 8.210 nan 0.000 0.461 68 T N 2.066 116.775 114.554 0.259 0.000 2.944 68 T HA 0.347 4.698 4.350 0.001 0.000 0.284 68 T C 1.037 175.697 174.700 -0.068 0.000 1.010 68 T CA -0.722 61.491 62.100 0.190 0.000 1.025 68 T CB 1.924 70.828 68.868 0.059 0.000 1.079 68 T HN 0.618 nan 8.240 nan 0.000 0.516 69 R N 0.477 120.822 120.500 -0.258 0.000 2.139 69 R HA -0.102 4.238 4.340 0.001 0.000 0.243 69 R C 1.140 177.067 176.300 -0.622 0.000 1.145 69 R CA 1.775 57.316 56.100 -0.933 0.000 0.976 69 R CB -0.325 29.681 30.300 -0.489 0.000 0.866 69 R HN 0.663 nan 8.270 nan 0.000 0.449 70 N N -0.152 118.404 118.700 -0.241 0.000 2.336 70 N HA -0.013 4.728 4.740 0.001 0.000 0.189 70 N C -0.336 175.155 175.510 -0.032 0.000 1.113 70 N CA 0.366 53.351 53.050 -0.108 0.000 0.858 70 N CB 0.571 39.019 38.487 -0.064 0.000 0.970 70 N HN 0.211 nan 8.380 nan 0.000 0.471 71 S N -0.278 115.416 115.700 -0.008 0.000 2.587 71 S HA 0.107 4.578 4.470 0.001 0.000 0.260 71 S C 1.094 175.737 174.600 0.072 0.000 1.353 71 S CA -0.298 57.927 58.200 0.042 0.000 0.995 71 S CB 1.130 64.371 63.200 0.068 0.000 0.912 71 S HN 0.053 nan 8.310 nan 0.000 0.568 72 E N 0.693 120.924 120.200 0.051 0.000 2.170 72 E HA 0.017 4.368 4.350 0.001 0.000 0.191 72 E C 2.094 178.718 176.600 0.040 0.000 0.981 72 E CA 0.493 56.919 56.400 0.043 0.000 0.830 72 E CB -0.193 29.519 29.700 0.019 0.000 0.775 72 E HN 0.637 nan 8.360 nan 0.000 0.470 73 R N -0.238 120.286 120.500 0.040 0.000 2.241 73 R HA -0.092 4.248 4.340 0.001 0.000 0.224 73 R C 2.016 178.322 176.300 0.010 0.000 1.101 73 R CA 0.485 56.594 56.100 0.016 0.000 0.995 73 R CB -0.268 30.042 30.300 0.017 0.000 0.870 73 R HN 0.077 nan 8.270 nan 0.000 0.463 74 F N 1.768 121.646 119.950 -0.119 0.000 2.161 74 F HA -0.188 4.340 4.527 0.001 0.000 0.300 74 F C 1.529 177.209 175.800 -0.200 0.000 1.089 74 F CA 1.560 59.431 58.000 -0.215 0.000 1.282 74 F CB 0.085 38.965 39.000 -0.201 0.000 1.010 74 F HN -0.178 nan 8.300 nan 0.000 0.485 75 K N 0.238 120.565 120.400 -0.121 0.000 2.442 75 K HA -0.176 4.144 4.320 0.001 0.000 0.198 75 K C 1.816 178.286 176.600 -0.217 0.000 1.042 75 K CA 1.235 57.410 56.287 -0.187 0.000 0.958 75 K CB -0.314 32.149 32.500 -0.060 0.000 0.766 75 K HN 0.565 nan 8.250 nan 0.000 0.474 76 E N 1.035 121.117 120.200 -0.196 0.000 2.482 76 E HA -0.070 4.281 4.350 0.001 0.000 0.196 76 E C -0.107 176.361 176.600 -0.220 0.000 1.047 76 E CA 0.169 56.469 56.400 -0.167 0.000 0.869 76 E CB 0.020 29.657 29.700 -0.106 0.000 0.836 76 E HN 0.193 nan 8.360 nan 0.000 0.520 77 L N 2.294 123.298 121.223 -0.366 0.000 2.289 77 L HA 0.380 4.721 4.340 0.001 0.000 0.285 77 L C 0.085 176.710 176.870 -0.408 0.000 1.049 77 L CA -0.714 53.888 54.840 -0.396 0.000 0.804 77 L CB 1.551 43.270 42.059 -0.566 0.000 1.195 77 L HN 0.016 nan 8.230 nan 0.000 0.428 78 T N 0.258 114.652 114.554 -0.267 0.000 2.916 78 T HA 0.652 5.002 4.350 0.001 0.000 0.292 78 T C -2.865 171.715 174.700 -0.200 0.000 1.055 78 T CA -2.437 59.530 62.100 -0.221 0.000 1.009 78 T CB 2.107 70.894 68.868 -0.136 0.000 1.118 78 T HN 0.180 nan 8.240 nan 0.000 0.497 79 P HA 0.312 nan 4.420 nan 0.000 0.279 79 P C -0.847 176.260 177.300 -0.322 0.000 1.239 79 P CA -0.463 62.437 63.100 -0.335 0.000 0.789 79 P CB 0.228 31.671 31.700 -0.429 0.000 0.933 80 N N 1.847 120.301 118.700 -0.411 0.000 2.420 80 N HA 0.135 4.876 4.740 0.001 0.000 0.249 80 N C -0.496 174.752 175.510 -0.438 0.000 1.033 80 N CA -0.292 52.610 53.050 -0.247 0.000 0.944 80 N CB 0.082 38.548 38.487 -0.036 0.000 1.113 80 N HN 0.351 nan 8.380 nan 0.000 0.502 81 Y N 1.882 122.152 120.300 -0.049 0.000 2.658 81 Y HA 0.204 4.755 4.550 0.001 0.000 0.276 81 Y C 0.502 176.449 175.900 0.078 0.000 1.167 81 Y CA -0.640 57.450 58.100 -0.016 0.000 1.230 81 Y CB -0.418 38.026 38.460 -0.028 0.000 1.144 81 Y HN 0.575 nan 8.280 nan 0.000 0.529 82 N N 3.124 121.964 118.700 0.233 0.000 2.386 82 N HA -0.064 4.676 4.740 0.001 0.000 0.273 82 N C -1.671 173.974 175.510 0.224 0.000 1.331 82 N CA -0.758 52.419 53.050 0.212 0.000 0.891 82 N CB 0.933 39.539 38.487 0.197 0.000 1.139 82 N HN 0.129 nan 8.380 nan 0.000 0.487 83 P HA -0.007 nan 4.420 nan 0.000 0.237 83 P C -0.188 177.180 177.300 0.112 0.000 1.178 83 P CA 0.688 63.874 63.100 0.144 0.000 0.766 83 P CB 0.431 32.194 31.700 0.105 0.000 0.876 84 D N -0.080 120.380 120.400 0.099 0.000 2.328 84 D HA 0.153 4.793 4.640 0.001 0.000 0.226 84 D C 0.736 177.063 176.300 0.045 0.000 1.066 84 D CA 0.394 54.435 54.000 0.069 0.000 0.861 84 D CB 0.323 41.160 40.800 0.060 0.000 0.912 84 D HN 0.317 nan 8.370 nan 0.000 0.521 85 I N 0.842 121.443 120.570 0.051 0.000 2.545 85 I HA 0.301 4.471 4.170 0.001 0.000 0.292 85 I C -0.133 175.925 176.117 -0.099 0.000 1.040 85 I CA -0.882 60.363 61.300 -0.092 0.000 1.068 85 I CB 2.644 40.519 38.000 -0.208 0.000 1.251 85 I HN -0.369 nan 8.210 nan 0.000 0.424 86 I N 5.359 125.813 120.570 -0.192 0.000 2.331 86 I HA 0.282 4.453 4.170 0.001 0.000 0.292 86 I C -0.915 175.034 176.117 -0.280 0.000 0.998 86 I CA -0.213 61.025 61.300 -0.103 0.000 1.267 86 I CB 0.628 38.596 38.000 -0.054 0.000 1.386 86 I HN 0.314 nan 8.210 nan 0.000 0.476 87 F N 5.873 125.839 119.950 0.026 0.000 2.411 87 F HA 0.312 4.839 4.527 0.001 0.000 0.352 87 F C 1.327 177.142 175.800 0.025 0.000 1.123 87 F CA -0.610 57.403 58.000 0.021 0.000 1.044 87 F CB 1.514 40.522 39.000 0.012 0.000 1.135 87 F HN 0.457 nan 8.300 nan 0.000 0.461 88 K N 1.532 122.019 120.400 0.144 0.000 2.032 88 K HA -0.258 4.063 4.320 0.001 0.000 0.209 88 K C 0.475 177.142 176.600 0.112 0.000 1.048 88 K CA 2.071 58.413 56.287 0.092 0.000 0.927 88 K CB -0.128 32.402 32.500 0.051 0.000 0.712 88 K HN 0.744 nan 8.250 nan 0.000 0.441 89 D N 0.195 120.678 120.400 0.140 0.000 2.708 89 D HA -0.160 4.480 4.640 0.001 0.000 0.236 89 D C 0.830 177.180 176.300 0.083 0.000 1.146 89 D CA 0.999 55.070 54.000 0.119 0.000 0.662 89 D CB -0.805 40.069 40.800 0.123 0.000 1.059 89 D HN 0.649 nan 8.370 nan 0.000 0.428 90 E N 0.208 120.448 120.200 0.066 0.000 2.267 90 E HA -0.238 4.113 4.350 0.001 0.000 0.197 90 E C 1.306 177.932 176.600 0.044 0.000 0.998 90 E CA 1.576 58.002 56.400 0.043 0.000 0.830 90 E CB -0.230 29.483 29.700 0.021 0.000 0.751 90 E HN 0.574 nan 8.360 nan 0.000 0.491 91 E N 1.072 121.308 120.200 0.060 0.000 2.274 91 E HA -0.047 4.304 4.350 0.001 0.000 0.194 91 E C 0.248 176.886 176.600 0.064 0.000 0.996 91 E CA 0.518 56.954 56.400 0.061 0.000 0.840 91 E CB -0.161 29.586 29.700 0.078 0.000 0.772 91 E HN 0.235 nan 8.360 nan 0.000 0.491 92 N N -0.022 118.719 118.700 0.068 0.000 2.735 92 N HA -0.175 4.566 4.740 0.001 0.000 0.248 92 N C 0.225 175.781 175.510 0.076 0.000 1.083 92 N CA 1.483 54.573 53.050 0.067 0.000 0.703 92 N CB -1.596 36.923 38.487 0.053 0.000 1.005 92 N HN 0.487 nan 8.380 nan 0.000 0.550 93 T N -5.745 108.865 114.554 0.094 0.000 2.975 93 T HA 0.411 4.761 4.350 0.001 0.000 0.261 93 T C 1.291 176.065 174.700 0.124 0.000 0.984 93 T CA 1.046 63.215 62.100 0.115 0.000 0.911 93 T CB 0.913 69.869 68.868 0.146 0.000 1.127 93 T HN 0.619 nan 8.240 nan 0.000 0.514 94 G N 1.294 110.153 108.800 0.099 0.000 2.162 94 G HA2 -0.221 3.739 3.960 0.001 0.000 0.260 94 G HA3 -0.221 3.739 3.960 0.001 0.000 0.260 94 G C 1.214 176.159 174.900 0.075 0.000 0.976 94 G CA 0.369 45.496 45.100 0.045 0.000 0.655 94 G HN 1.149 nan 8.290 nan 0.000 0.533 95 A N 0.264 123.207 122.820 0.204 0.000 1.978 95 A HA 0.002 4.322 4.320 0.001 0.000 0.220 95 A C 1.985 179.754 177.584 0.309 0.000 1.170 95 A CA 2.259 54.528 52.037 0.387 0.000 0.636 95 A CB -0.337 18.921 19.000 0.429 0.000 0.810 95 A HN 0.412 nan 8.150 nan 0.000 0.448 96 D N -0.621 119.898 120.400 0.197 0.000 2.263 96 D HA -0.093 4.547 4.640 0.001 0.000 0.208 96 D C 1.983 178.388 176.300 0.174 0.000 0.971 96 D CA 0.797 54.947 54.000 0.250 0.000 0.867 96 D CB -0.253 40.744 40.800 0.329 0.000 0.929 96 D HN 0.491 nan 8.370 nan 0.000 0.492 97 R N -0.315 120.062 120.500 -0.204 0.000 2.240 97 R HA 0.146 4.486 4.340 0.001 0.000 0.203 97 R C 0.584 176.728 176.300 -0.261 0.000 1.011 97 R CA 0.063 55.769 56.100 -0.657 0.000 1.007 97 R CB 0.247 29.979 30.300 -0.946 0.000 0.911 97 R HN 0.131 nan 8.270 nan 0.000 0.468 98 L N 2.717 123.904 121.223 -0.060 0.000 2.319 98 L HA 0.327 4.668 4.340 0.001 0.000 0.280 98 L C 0.185 177.092 176.870 0.061 0.000 1.099 98 L CA 0.056 54.860 54.840 -0.060 0.000 0.828 98 L CB 0.857 42.853 42.059 -0.106 0.000 1.150 98 L HN 0.108 nan 8.230 nan 0.000 0.442 99 M N 0.832 120.422 119.600 -0.016 0.000 2.895 99 M HA 0.415 4.895 4.480 0.001 0.000 0.271 99 M C -0.471 175.818 176.300 -0.017 0.000 1.174 99 M CA -0.915 54.413 55.300 0.046 0.000 0.816 99 M CB 1.894 34.556 32.600 0.104 0.000 1.647 99 M HN 0.420 nan 8.290 nan 0.000 0.506 100 T N -1.380 113.178 114.554 0.006 0.000 2.766 100 T HA 0.167 4.518 4.350 0.001 0.000 0.295 100 T C 0.746 175.431 174.700 -0.025 0.000 1.024 100 T CA 0.283 62.369 62.100 -0.023 0.000 1.018 100 T CB 1.108 69.971 68.868 -0.008 0.000 1.002 100 T HN 0.851 nan 8.240 nan 0.000 0.532 101 Q N 0.389 120.166 119.800 -0.038 0.000 2.096 101 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 101 Q C 2.462 178.438 176.000 -0.040 0.000 0.982 101 Q CA 1.901 57.681 55.803 -0.037 0.000 0.850 101 Q CB -0.364 28.350 28.738 -0.040 0.000 0.901 101 Q HN 0.791 nan 8.270 nan 0.000 0.422 102 R N -0.972 119.503 120.500 -0.042 0.000 2.081 102 R HA -0.143 4.197 4.340 0.001 0.000 0.235 102 R C 2.441 178.682 176.300 -0.097 0.000 1.131 102 R CA 1.475 57.535 56.100 -0.067 0.000 0.960 102 R CB -0.899 29.370 30.300 -0.052 0.000 0.856 102 R HN 0.491 nan 8.270 nan 0.000 0.436 103 C N 1.146 120.423 119.300 -0.037 0.000 2.413 103 C HA -0.104 4.357 4.460 0.001 0.000 0.276 103 C C 2.426 177.410 174.990 -0.010 0.000 1.236 103 C CA 1.260 60.283 59.018 0.009 0.000 1.735 103 C CB -0.677 27.124 27.740 0.101 0.000 2.031 103 C HN 0.511 nan 8.230 nan 0.000 0.474 104 K N 0.079 120.481 120.400 0.003 0.000 2.063 104 K HA -0.160 4.161 4.320 0.001 0.000 0.208 104 K C 1.614 178.199 176.600 -0.024 0.000 1.048 104 K CA 2.019 58.318 56.287 0.019 0.000 0.928 104 K CB -0.306 32.200 32.500 0.010 0.000 0.713 104 K HN 0.537 nan 8.250 nan 0.000 0.442 105 D N 0.600 120.957 120.400 -0.072 0.000 2.097 105 D HA -0.131 4.510 4.640 0.001 0.000 0.195 105 D C 1.824 178.031 176.300 -0.154 0.000 0.989 105 D CA 1.150 55.096 54.000 -0.091 0.000 0.827 105 D CB 0.044 40.787 40.800 -0.095 0.000 0.966 105 D HN 0.028 nan 8.370 nan 0.000 0.456 106 K N 0.397 120.609 120.400 -0.313 0.000 2.103 106 K HA -0.035 4.286 4.320 0.001 0.000 0.204 106 K C 2.165 178.571 176.600 -0.323 0.000 1.052 106 K CA 0.130 56.082 56.287 -0.558 0.000 0.945 106 K CB -0.809 30.874 32.500 -1.361 0.000 0.722 106 K HN 0.149 nan 8.250 nan 0.000 0.443 107 L N 2.179 123.340 121.223 -0.103 0.000 2.046 107 L HA -0.150 4.191 4.340 0.001 0.000 0.208 107 L C 1.598 178.535 176.870 0.111 0.000 1.077 107 L CA 1.665 56.632 54.840 0.212 0.000 0.747 107 L CB -0.555 41.657 42.059 0.256 0.000 0.896 107 L HN 0.135 nan 8.230 nan 0.000 0.432 108 N N -0.042 118.690 118.700 0.053 0.000 2.120 108 N HA -0.131 4.610 4.740 0.001 0.000 0.188 108 N C 1.842 177.371 175.510 0.032 0.000 1.024 108 N CA 1.467 54.546 53.050 0.048 0.000 0.852 108 N CB -0.532 37.978 38.487 0.038 0.000 1.003 108 N HN 0.494 nan 8.380 nan 0.000 0.424 109 A N 1.157 123.980 122.820 0.005 0.000 1.908 109 A HA -0.112 4.209 4.320 0.001 0.000 0.218 109 A C 2.211 179.816 177.584 0.035 0.000 1.181 109 A CA 1.070 53.109 52.037 0.004 0.000 0.627 109 A CB -0.775 18.208 19.000 -0.027 0.000 0.818 109 A HN 0.234 nan 8.150 nan 0.000 0.445 110 L N -0.170 121.099 121.223 0.077 0.000 2.046 110 L HA -0.074 4.267 4.340 0.001 0.000 0.208 110 L C 2.669 179.588 176.870 0.081 0.000 1.077 110 L CA 2.137 57.045 54.840 0.114 0.000 0.747 110 L CB -0.933 41.260 42.059 0.223 0.000 0.896 110 L HN 0.363 nan 8.230 nan 0.000 0.432 111 A N -0.277 122.585 122.820 0.071 0.000 1.908 111 A HA -0.228 4.093 4.320 0.001 0.000 0.218 111 A C 2.290 179.904 177.584 0.050 0.000 1.181 111 A CA 2.265 54.335 52.037 0.055 0.000 0.627 111 A CB -0.888 18.142 19.000 0.049 0.000 0.818 111 A HN 0.523 nan 8.150 nan 0.000 0.445 112 I N 0.465 121.059 120.570 0.039 0.000 2.179 112 I HA -0.249 3.921 4.170 0.001 0.000 0.242 112 I C 2.892 179.017 176.117 0.015 0.000 1.088 112 I CA 1.682 62.998 61.300 0.026 0.000 1.357 112 I CB -0.216 37.794 38.000 0.016 0.000 1.051 112 I HN 0.520 nan 8.210 nan 0.000 0.409 113 S N 0.004 115.710 115.700 0.010 0.000 2.406 113 S HA -0.068 4.403 4.470 0.001 0.000 0.228 113 S C 1.978 176.551 174.600 -0.044 0.000 1.020 113 S CA 0.692 58.876 58.200 -0.026 0.000 0.965 113 S CB -0.722 62.461 63.200 -0.029 0.000 0.798 113 S HN 0.216 nan 8.310 nan 0.000 0.488 114 V N 2.444 122.378 119.914 0.034 0.000 2.295 114 V HA -0.178 3.943 4.120 0.001 0.000 0.246 114 V C 2.687 178.869 176.094 0.147 0.000 1.049 114 V CA 2.341 64.724 62.300 0.139 0.000 1.024 114 V CB -0.782 31.174 31.823 0.222 0.000 0.648 114 V HN 0.504 nan 8.190 nan 0.000 0.447 115 M N 0.047 119.706 119.600 0.097 0.000 2.159 115 M HA -0.175 4.306 4.480 0.001 0.000 0.263 115 M C 2.143 178.470 176.300 0.044 0.000 1.063 115 M CA 2.165 57.519 55.300 0.091 0.000 1.110 115 M CB -0.686 31.953 32.600 0.064 0.000 1.374 115 M HN 0.477 nan 8.290 nan 0.000 0.411 116 N N 0.323 119.016 118.700 -0.011 0.000 2.084 116 N HA -0.228 4.512 4.740 0.001 0.000 0.190 116 N C 1.705 177.133 175.510 -0.136 0.000 1.030 116 N CA 1.519 54.535 53.050 -0.058 0.000 0.849 116 N CB -0.050 38.395 38.487 -0.069 0.000 1.012 116 N HN 0.161 nan 8.380 nan 0.000 0.423 117 Q N -0.742 118.894 119.800 -0.273 0.000 2.050 117 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 117 Q C -0.527 175.138 176.000 -0.558 0.000 0.980 117 Q CA 1.274 56.700 55.803 -0.629 0.000 0.840 117 Q CB 0.066 28.052 28.738 -1.253 0.000 0.898 117 Q HN 0.417 nan 8.270 nan 0.000 0.424 118 W N 0.812 122.118 121.300 0.009 0.000 2.492 118 W HA 0.375 5.035 4.660 0.001 0.000 0.287 118 W C -2.554 173.970 176.519 0.008 0.000 1.008 118 W CA -2.689 54.661 57.345 0.009 0.000 1.557 118 W CB 0.601 30.067 29.460 0.011 0.000 1.419 118 W HN 0.015 nan 8.180 nan 0.000 0.408 119 P HA 0.061 nan 4.420 nan 0.000 0.262 119 P C 1.056 178.426 177.300 0.116 0.000 1.182 119 P CA 2.010 65.177 63.100 0.113 0.000 0.761 119 P CB 0.634 32.379 31.700 0.074 0.000 0.795 120 G N 0.987 109.841 108.800 0.091 0.000 2.195 120 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 120 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 120 G C -0.003 174.938 174.900 0.070 0.000 0.984 120 G CA -0.073 45.069 45.100 0.070 0.000 0.633 120 G HN 0.544 nan 8.290 nan 0.000 0.525 121 V N 0.842 120.820 119.914 0.107 0.000 2.581 121 V HA 0.711 4.832 4.120 0.001 0.000 0.303 121 V C 0.266 176.424 176.094 0.108 0.000 1.041 121 V CA -0.630 61.724 62.300 0.091 0.000 0.907 121 V CB 1.856 33.736 31.823 0.094 0.000 0.994 121 V HN 0.314 nan 8.190 nan 0.000 0.442 122 K N 2.164 122.602 120.400 0.063 0.000 2.400 122 K HA 0.609 4.929 4.320 0.001 0.000 0.246 122 K C -1.202 175.413 176.600 0.026 0.000 0.995 122 K CA -1.111 55.208 56.287 0.053 0.000 0.840 122 K CB 2.281 34.796 32.500 0.026 0.000 1.293 122 K HN 0.418 nan 8.250 nan 0.000 0.445 123 L N 2.044 123.275 121.223 0.013 0.000 2.453 123 L HA 0.166 4.506 4.340 0.001 0.000 0.272 123 L C -0.218 176.577 176.870 -0.124 0.000 1.182 123 L CA 0.735 55.551 54.840 -0.040 0.000 0.858 123 L CB 0.217 42.255 42.059 -0.035 0.000 1.120 123 L HN 0.584 nan 8.230 nan 0.000 0.474 124 R N 3.798 124.206 120.500 -0.154 0.000 2.561 124 R HA 0.679 5.019 4.340 0.001 0.000 0.297 124 R C -1.928 174.234 176.300 -0.230 0.000 0.969 124 R CA -0.749 55.233 56.100 -0.198 0.000 0.879 124 R CB 1.608 31.835 30.300 -0.122 0.000 1.178 124 R HN 0.504 nan 8.270 nan 0.000 0.445 125 V N 4.377 124.099 119.914 -0.319 0.000 2.370 125 V HA 0.191 4.311 4.120 0.001 0.000 0.283 125 V C 1.166 177.213 176.094 -0.078 0.000 1.023 125 V CA -0.240 61.929 62.300 -0.218 0.000 0.857 125 V CB 1.376 33.014 31.823 -0.309 0.000 0.985 125 V HN 1.078 nan 8.190 nan 0.000 0.443 126 T N 0.825 115.349 114.554 -0.050 0.000 3.031 126 T HA 0.213 4.563 4.350 0.001 0.000 0.254 126 T C 0.456 175.175 174.700 0.031 0.000 1.060 126 T CA 0.262 62.349 62.100 -0.021 0.000 1.135 126 T CB 0.383 69.206 68.868 -0.076 0.000 0.896 126 T HN 0.503 nan 8.240 nan 0.000 0.472 127 E N 0.485 120.711 120.200 0.044 0.000 2.263 127 E HA 0.588 4.938 4.350 0.001 0.000 0.268 127 E C -0.095 176.614 176.600 0.181 0.000 0.884 127 E CA -0.506 55.947 56.400 0.090 0.000 0.766 127 E CB 2.139 31.826 29.700 -0.021 0.000 1.196 127 E HN 0.366 nan 8.360 nan 0.000 0.416 128 G N 1.485 110.425 108.800 0.233 0.000 3.410 128 G HA2 0.159 4.119 3.960 0.001 0.000 0.189 128 G HA3 0.159 4.119 3.960 0.001 0.000 0.189 128 G C -0.724 174.367 174.900 0.318 0.000 1.404 128 G CA -0.541 44.731 45.100 0.288 0.000 0.898 128 G HN 0.474 nan 8.290 nan 0.000 0.650 129 W N 1.676 123.065 121.300 0.148 0.000 2.257 129 W HA 0.416 5.077 4.660 0.001 0.000 0.337 129 W C -0.662 175.968 176.519 0.184 0.000 1.321 129 W CA 0.294 57.736 57.345 0.160 0.000 1.267 129 W CB 0.553 30.105 29.460 0.152 0.000 1.187 129 W HN 0.341 nan 8.180 nan 0.000 0.565 130 D N 3.234 123.231 120.400 -0.671 0.000 2.646 130 D HA 0.187 4.827 4.640 0.001 0.000 0.245 130 D C 0.251 176.008 176.300 -0.905 0.000 1.099 130 D CA -0.410 53.225 54.000 -0.608 0.000 0.849 130 D CB 1.522 42.215 40.800 -0.180 0.000 1.448 130 D HN 0.595 nan 8.370 nan 0.000 0.489 131 E N 1.741 121.497 120.200 -0.740 0.000 2.601 131 E HA 0.119 4.469 4.350 0.001 0.000 0.219 131 E C -0.017 176.473 176.600 -0.184 0.000 0.964 131 E CA -0.279 55.847 56.400 -0.458 0.000 1.050 131 E CB 0.431 29.891 29.700 -0.399 0.000 1.068 131 E HN 0.321 nan 8.360 nan 0.000 0.496 132 D N 1.716 122.056 120.400 -0.099 0.000 2.194 132 D HA -0.027 4.613 4.640 0.001 0.000 0.204 132 D C 1.314 177.629 176.300 0.024 0.000 0.964 132 D CA 1.700 55.703 54.000 0.004 0.000 0.846 132 D CB 0.368 41.236 40.800 0.114 0.000 0.962 132 D HN 0.450 nan 8.370 nan 0.000 0.490 133 G N 1.297 110.113 108.800 0.028 0.000 2.131 133 G HA2 -0.248 3.713 3.960 0.001 0.000 0.223 133 G HA3 -0.248 3.713 3.960 0.001 0.000 0.223 133 G C 0.533 175.487 174.900 0.089 0.000 0.990 133 G CA 0.533 45.664 45.100 0.053 0.000 0.671 133 G HN 0.567 nan 8.290 nan 0.000 0.521 134 H N -1.413 117.662 119.070 0.010 0.000 2.539 134 H HA 0.376 4.933 4.556 0.001 0.000 0.269 134 H C 1.115 176.331 175.328 -0.186 0.000 0.980 134 H CA 0.301 56.278 56.048 -0.118 0.000 1.152 134 H CB 0.045 29.678 29.762 -0.214 0.000 1.407 134 H HN 0.557 nan 8.280 nan 0.000 0.564 135 H N 1.116 120.068 119.070 -0.197 0.000 2.581 135 H HA 0.166 4.723 4.556 0.001 0.000 0.369 135 H C 0.703 176.032 175.328 0.001 0.000 1.351 135 H CA 0.208 56.157 56.048 -0.165 0.000 1.434 135 H CB 1.006 30.486 29.762 -0.469 0.000 1.558 135 H HN 0.465 nan 8.280 nan 0.000 0.608 136 S N 0.970 116.736 115.700 0.110 0.000 2.576 136 S HA -0.022 4.449 4.470 0.001 0.000 0.272 136 S C 0.313 174.968 174.600 0.092 0.000 1.352 136 S CA -0.897 57.344 58.200 0.068 0.000 1.021 136 S CB 0.677 63.887 63.200 0.017 0.000 0.887 136 S HN 0.458 nan 8.310 nan 0.000 0.542 137 E N 1.465 121.695 120.200 0.050 0.000 2.452 137 E HA -0.003 4.348 4.350 0.001 0.000 0.261 137 E C 0.496 177.013 176.600 -0.138 0.000 0.987 137 E CA 0.497 56.907 56.400 0.016 0.000 0.926 137 E CB -0.068 29.614 29.700 -0.031 0.000 0.934 137 E HN 0.799 nan 8.360 nan 0.000 0.452 138 E N -0.138 119.895 120.200 -0.279 0.000 2.586 138 E HA -0.213 4.138 4.350 0.001 0.000 0.259 138 E C -0.296 175.918 176.600 -0.643 0.000 1.107 138 E CA 0.536 56.296 56.400 -1.067 0.000 0.754 138 E CB -1.431 27.613 29.700 -1.093 0.000 1.335 138 E HN 0.372 nan 8.360 nan 0.000 0.411 139 S N 0.019 115.577 115.700 -0.237 0.000 2.549 139 S HA 0.131 4.601 4.470 0.001 0.000 0.286 139 S C 1.398 175.965 174.600 -0.056 0.000 1.314 139 S CA -0.298 57.763 58.200 -0.231 0.000 1.062 139 S CB 0.593 63.489 63.200 -0.507 0.000 0.865 139 S HN 0.364 nan 8.310 nan 0.000 0.498 140 L N 4.581 125.807 121.223 0.006 0.000 2.362 140 L HA -0.067 4.274 4.340 0.001 0.000 0.219 140 L C 2.141 178.980 176.870 -0.051 0.000 1.134 140 L CA 0.687 55.567 54.840 0.067 0.000 0.807 140 L CB -0.642 41.442 42.059 0.041 0.000 0.927 140 L HN 0.788 nan 8.230 nan 0.000 0.447 141 H N -0.749 118.186 119.070 -0.225 0.000 2.422 141 H HA -0.168 4.389 4.556 0.001 0.000 0.298 141 H C 1.870 177.111 175.328 -0.145 0.000 1.098 141 H CA 1.550 57.392 56.048 -0.344 0.000 1.315 141 H CB -0.030 29.188 29.762 -0.907 0.000 1.382 141 H HN 0.348 nan 8.280 nan 0.000 0.523 142 Y N 1.137 121.532 120.300 0.158 0.000 2.571 142 Y HA -0.066 4.484 4.550 0.000 0.000 0.294 142 Y C 1.627 177.750 175.900 0.372 0.000 1.141 142 Y CA 0.728 58.933 58.100 0.176 0.000 1.308 142 Y CB -0.006 38.597 38.460 0.239 0.000 1.002 142 Y HN 0.476 nan 8.280 nan 0.000 0.551 143 E N -1.823 118.645 120.200 0.447 0.000 2.693 143 E HA 0.369 4.719 4.350 0.001 0.000 0.214 143 E C 1.174 177.946 176.600 0.286 0.000 0.990 143 E CA 0.259 56.864 56.400 0.341 0.000 1.047 143 E CB 0.274 30.049 29.700 0.124 0.000 1.039 143 E HN 0.159 nan 8.360 nan 0.000 0.475 144 G N 2.196 111.233 108.800 0.395 0.000 2.176 144 G HA2 -0.330 3.631 3.960 0.001 0.000 0.252 144 G HA3 -0.330 3.631 3.960 0.001 0.000 0.252 144 G C 0.740 175.722 174.900 0.136 0.000 1.024 144 G CA 0.344 45.614 45.100 0.283 0.000 0.755 144 G HN 0.317 nan 8.290 nan 0.000 0.507 145 R N -0.501 120.052 120.500 0.088 0.000 2.432 145 R HA 0.546 4.887 4.340 0.001 0.000 0.260 145 R C 0.794 177.083 176.300 -0.017 0.000 0.935 145 R CA 0.796 56.926 56.100 0.051 0.000 1.080 145 R CB 0.704 31.037 30.300 0.055 0.000 1.155 145 R HN 0.697 nan 8.270 nan 0.000 0.531 146 A N 0.608 123.334 122.820 -0.158 0.000 2.539 146 A HA 0.612 4.932 4.320 0.001 0.000 0.296 146 A C -0.794 176.575 177.584 -0.358 0.000 1.073 146 A CA -0.654 51.118 52.037 -0.442 0.000 0.700 146 A CB 1.763 20.168 19.000 -0.992 0.000 1.296 146 A HN -0.007 nan 8.150 nan 0.000 0.405 147 V N -0.998 118.731 119.914 -0.309 0.000 2.789 147 V HA 0.765 4.886 4.120 0.001 0.000 0.311 147 V C -1.408 174.659 176.094 -0.045 0.000 1.073 147 V CA -0.937 61.330 62.300 -0.056 0.000 0.921 147 V CB 2.016 33.819 31.823 -0.033 0.000 1.009 147 V HN 0.697 nan 8.190 nan 0.000 0.426 148 D N 3.844 124.322 120.400 0.131 0.000 2.193 148 D HA 0.760 5.401 4.640 0.001 0.000 0.244 148 D C -0.226 176.047 176.300 -0.044 0.000 1.064 148 D CA 0.152 54.193 54.000 0.069 0.000 0.845 148 D CB 2.101 42.861 40.800 -0.067 0.000 1.148 148 D HN 0.923 nan 8.370 nan 0.000 0.464 149 I N -1.763 118.763 120.570 -0.073 0.000 2.865 149 I HA 0.732 4.902 4.170 0.001 0.000 0.302 149 I C -0.226 175.719 176.117 -0.287 0.000 1.140 149 I CA -0.800 60.398 61.300 -0.171 0.000 1.021 149 I CB 2.508 40.391 38.000 -0.195 0.000 1.233 149 I HN 0.297 nan 8.210 nan 0.000 0.427 150 T N -0.476 113.887 114.554 -0.318 0.000 2.716 150 T HA 0.657 5.007 4.350 0.001 0.000 0.286 150 T C 0.010 174.548 174.700 -0.269 0.000 1.052 150 T CA -0.266 61.525 62.100 -0.515 0.000 1.024 150 T CB 1.446 70.112 68.868 -0.337 0.000 1.349 150 T HN 0.895 nan 8.240 nan 0.000 0.525 151 T N -0.585 113.876 114.554 -0.154 0.000 2.899 151 T HA 0.385 4.735 4.350 0.001 0.000 0.284 151 T C 1.666 176.337 174.700 -0.047 0.000 1.004 151 T CA -0.074 61.979 62.100 -0.079 0.000 1.043 151 T CB 0.967 69.742 68.868 -0.154 0.000 1.013 151 T HN 0.989 nan 8.240 nan 0.000 0.518 152 S N 0.406 116.079 115.700 -0.045 0.000 2.442 152 S HA -0.170 4.301 4.470 0.001 0.000 0.236 152 S C 1.279 175.864 174.600 -0.026 0.000 1.007 152 S CA 1.109 59.291 58.200 -0.031 0.000 0.965 152 S CB -0.706 62.484 63.200 -0.016 0.000 0.773 152 S HN 0.916 nan 8.310 nan 0.000 0.504 153 D N 0.238 120.611 120.400 -0.045 0.000 2.339 153 D HA 0.074 4.715 4.640 0.001 0.000 0.217 153 D C 0.579 176.856 176.300 -0.039 0.000 1.050 153 D CA -0.166 53.803 54.000 -0.052 0.000 0.856 153 D CB -0.560 40.187 40.800 -0.087 0.000 0.922 153 D HN 0.204 nan 8.370 nan 0.000 0.518 154 R N -0.078 120.431 120.500 0.015 0.000 3.741 154 R HA -0.199 4.141 4.340 0.001 0.000 0.292 154 R C -0.601 175.669 176.300 -0.049 0.000 1.176 154 R CA 0.897 57.049 56.100 0.086 0.000 0.794 154 R CB -2.664 27.669 30.300 0.054 0.000 1.213 154 R HN 0.276 nan 8.270 nan 0.000 0.494 155 D N 0.175 120.488 120.400 -0.144 0.000 2.383 155 D HA 0.092 4.732 4.640 0.001 0.000 0.245 155 D C 0.938 176.863 176.300 -0.625 0.000 1.263 155 D CA -0.106 53.716 54.000 -0.297 0.000 0.936 155 D CB 0.476 41.109 40.800 -0.277 0.000 1.053 155 D HN 0.221 nan 8.370 nan 0.000 0.507 156 R N 1.470 121.508 120.500 -0.770 0.000 2.159 156 R HA -0.146 4.194 4.340 0.001 0.000 0.237 156 R C 2.052 177.919 176.300 -0.722 0.000 1.131 156 R CA 1.437 56.812 56.100 -1.207 0.000 0.982 156 R CB -0.131 29.801 30.300 -0.613 0.000 0.868 156 R HN 0.491 nan 8.270 nan 0.000 0.453 157 S N 0.519 115.978 115.700 -0.402 0.000 2.507 157 S HA -0.078 4.392 4.470 0.001 0.000 0.235 157 S C 1.527 176.041 174.600 -0.143 0.000 0.988 157 S CA 0.822 58.902 58.200 -0.200 0.000 0.944 157 S CB 0.061 63.181 63.200 -0.133 0.000 0.762 157 S HN 0.265 nan 8.310 nan 0.000 0.526 158 K N -0.540 119.709 120.400 -0.252 0.000 2.400 158 K HA 0.136 4.456 4.320 0.001 0.000 0.194 158 K C 1.040 177.690 176.600 0.084 0.000 1.033 158 K CA 0.238 56.432 56.287 -0.155 0.000 1.021 158 K CB -0.096 32.032 32.500 -0.621 0.000 0.808 158 K HN 0.372 nan 8.250 nan 0.000 0.505 159 Y N 0.473 120.680 120.300 -0.154 0.000 2.293 159 Y HA -0.045 4.506 4.550 0.001 0.000 0.291 159 Y C 2.467 178.129 175.900 -0.397 0.000 1.137 159 Y CA 0.754 58.678 58.100 -0.293 0.000 1.202 159 Y CB -1.194 37.024 38.460 -0.403 0.000 0.990 159 Y HN 0.091 nan 8.280 nan 0.000 0.537 160 G N -0.456 108.307 108.800 -0.061 0.000 2.418 160 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 160 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 160 G C 1.734 176.684 174.900 0.083 0.000 1.158 160 G CA 1.110 46.234 45.100 0.040 0.000 0.771 160 G HN 0.301 nan 8.290 nan 0.000 0.545 161 M N 0.136 119.838 119.600 0.170 0.000 2.200 161 M HA 0.180 4.660 4.480 0.001 0.000 0.265 161 M C 2.176 178.613 176.300 0.228 0.000 1.066 161 M CA 0.899 56.326 55.300 0.212 0.000 1.127 161 M CB -0.547 32.261 32.600 0.348 0.000 1.379 161 M HN 0.157 nan 8.290 nan 0.000 0.420 162 L N 0.566 121.978 121.223 0.315 0.000 2.043 162 L HA -0.107 4.234 4.340 0.001 0.000 0.212 162 L C 2.289 179.183 176.870 0.041 0.000 1.075 162 L CA 2.396 57.370 54.840 0.223 0.000 0.752 162 L CB -1.335 40.784 42.059 0.100 0.000 0.891 162 L HN 0.349 nan 8.230 nan 0.000 0.432 163 A N -0.399 122.393 122.820 -0.046 0.000 1.877 163 A HA -0.267 4.053 4.320 0.001 0.000 0.216 163 A C 2.430 180.009 177.584 -0.008 0.000 1.186 163 A CA 1.878 53.869 52.037 -0.077 0.000 0.620 163 A CB -0.684 18.244 19.000 -0.120 0.000 0.822 163 A HN 0.503 nan 8.150 nan 0.000 0.443 164 R N 0.263 120.776 120.500 0.022 0.000 2.083 164 R HA -0.067 4.273 4.340 0.001 0.000 0.237 164 R C 1.854 178.172 176.300 0.029 0.000 1.137 164 R CA 1.919 58.036 56.100 0.029 0.000 0.951 164 R CB -1.023 29.297 30.300 0.032 0.000 0.851 164 R HN 0.513 nan 8.270 nan 0.000 0.434 165 L N -0.139 121.102 121.223 0.029 0.000 2.083 165 L HA -0.106 4.235 4.340 0.001 0.000 0.209 165 L C 2.520 179.435 176.870 0.074 0.000 1.083 165 L CA 1.373 56.229 54.840 0.026 0.000 0.752 165 L CB -0.691 41.375 42.059 0.011 0.000 0.899 165 L HN 0.361 nan 8.230 nan 0.000 0.433 166 A N -0.312 122.559 122.820 0.086 0.000 1.930 166 A HA -0.128 4.193 4.320 0.001 0.000 0.217 166 A C 2.345 180.068 177.584 0.233 0.000 1.175 166 A CA 1.584 53.726 52.037 0.175 0.000 0.627 166 A CB -0.727 18.262 19.000 -0.017 0.000 0.815 166 A HN 0.186 nan 8.150 nan 0.000 0.443 167 V N 0.487 120.474 119.914 0.122 0.000 2.295 167 V HA -0.221 3.899 4.120 0.001 0.000 0.246 167 V C 2.470 178.624 176.094 0.100 0.000 1.049 167 V CA 2.152 64.521 62.300 0.114 0.000 1.024 167 V CB -0.717 31.145 31.823 0.064 0.000 0.648 167 V HN 0.525 nan 8.190 nan 0.000 0.447 168 E N 0.342 120.584 120.200 0.070 0.000 2.268 168 E HA -0.083 4.268 4.350 0.001 0.000 0.195 168 E C 2.188 178.813 176.600 0.040 0.000 0.995 168 E CA 1.243 57.669 56.400 0.042 0.000 0.836 168 E CB -0.440 29.271 29.700 0.018 0.000 0.763 168 E HN 0.595 nan 8.360 nan 0.000 0.491 169 A N 0.086 122.948 122.820 0.071 0.000 2.168 169 A HA 0.217 4.537 4.320 0.001 0.000 0.215 169 A C 1.741 179.309 177.584 -0.026 0.000 1.152 169 A CA 1.281 53.343 52.037 0.043 0.000 0.716 169 A CB -0.146 18.916 19.000 0.104 0.000 0.794 169 A HN 0.300 nan 8.150 nan 0.000 0.465 170 G N -2.527 106.284 108.800 0.019 0.000 2.168 170 G HA2 -0.186 3.775 3.960 0.001 0.000 0.197 170 G HA3 -0.186 3.775 3.960 0.001 0.000 0.197 170 G C -0.022 174.851 174.900 -0.046 0.000 0.997 170 G CA -0.215 44.866 45.100 -0.031 0.000 0.658 170 G HN 0.250 nan 8.290 nan 0.000 0.513 171 F N 1.956 121.926 119.950 0.034 0.000 2.607 171 F HA 0.230 4.757 4.527 0.001 0.000 0.374 171 F C 1.626 177.478 175.800 0.087 0.000 1.104 171 F CA 0.646 58.677 58.000 0.052 0.000 1.296 171 F CB 0.633 39.657 39.000 0.041 0.000 1.085 171 F HN 0.036 nan 8.300 nan 0.000 0.584 172 D N 1.608 122.189 120.400 0.302 0.000 2.277 172 D HA -0.126 4.514 4.640 0.001 0.000 0.208 172 D C -0.213 176.316 176.300 0.381 0.000 0.962 172 D CA 1.155 55.307 54.000 0.254 0.000 0.865 172 D CB 0.158 41.068 40.800 0.182 0.000 0.939 172 D HN 0.471 nan 8.370 nan 0.000 0.510 173 W N 0.555 121.961 121.300 0.177 0.000 3.274 173 W HA 0.362 5.022 4.660 0.001 0.000 0.327 173 W C -1.718 174.907 176.519 0.176 0.000 1.172 173 W CA -0.626 56.816 57.345 0.162 0.000 1.217 173 W CB 1.244 30.779 29.460 0.126 0.000 1.376 173 W HN -0.480 nan 8.180 nan 0.000 0.507 174 V N 6.288 126.055 119.914 -0.246 0.000 2.638 174 V HA 0.443 4.564 4.120 0.001 0.000 0.306 174 V C -1.681 174.162 176.094 -0.419 0.000 1.052 174 V CA -0.918 61.240 62.300 -0.238 0.000 0.885 174 V CB 1.726 33.489 31.823 -0.099 0.000 0.999 174 V HN 0.309 nan 8.190 nan 0.000 0.424 175 Y N 4.875 124.914 120.300 -0.435 0.000 2.354 175 Y HA 0.455 5.006 4.550 0.001 0.000 0.330 175 Y C -1.052 174.821 175.900 -0.045 0.000 1.011 175 Y CA -1.957 55.922 58.100 -0.368 0.000 1.099 175 Y CB 1.517 39.616 38.460 -0.603 0.000 1.179 175 Y HN 0.684 nan 8.280 nan 0.000 0.442 176 Y N 6.370 126.590 120.300 -0.132 0.000 2.623 176 Y HA 0.203 4.753 4.550 0.001 0.000 0.341 176 Y C 1.331 176.909 175.900 -0.536 0.000 1.292 176 Y CA -0.116 57.853 58.100 -0.218 0.000 1.840 176 Y CB -0.240 38.197 38.460 -0.037 0.000 1.865 176 Y HN 0.874 nan 8.280 nan 0.000 0.440 177 E N 1.354 121.164 120.200 -0.649 0.000 2.152 177 E HA -0.046 4.305 4.350 0.001 0.000 0.192 177 E C 0.115 176.482 176.600 -0.389 0.000 0.983 177 E CA 0.681 56.446 56.400 -1.057 0.000 0.818 177 E CB 0.289 29.487 29.700 -0.837 0.000 0.758 177 E HN 0.398 nan 8.360 nan 0.000 0.467 178 S N -1.545 114.052 115.700 -0.171 0.000 2.564 178 S HA 0.255 4.726 4.470 0.001 0.000 0.274 178 S C 0.060 174.815 174.600 0.258 0.000 1.124 178 S CA -0.846 57.390 58.200 0.059 0.000 0.869 178 S CB 1.499 64.615 63.200 -0.139 0.000 1.105 178 S HN 0.110 nan 8.310 nan 0.000 0.472 179 K N 1.447 121.930 120.400 0.138 0.000 2.281 179 K HA -0.062 4.258 4.320 0.001 0.000 0.203 179 K C 1.632 178.393 176.600 0.268 0.000 1.046 179 K CA 1.381 57.720 56.287 0.086 0.000 0.938 179 K CB -0.228 32.151 32.500 -0.202 0.000 0.737 179 K HN 0.594 nan 8.250 nan 0.000 0.458 180 A N 1.329 124.289 122.820 0.234 0.000 2.220 180 A HA -0.004 4.316 4.320 0.001 0.000 0.211 180 A C 0.496 178.271 177.584 0.317 0.000 1.176 180 A CA 0.158 52.385 52.037 0.317 0.000 0.834 180 A CB -0.139 18.991 19.000 0.218 0.000 0.868 180 A HN 0.465 nan 8.150 nan 0.000 0.488 181 H N -2.281 116.839 119.070 0.083 0.000 2.987 181 H HA 0.442 4.998 4.556 0.001 0.000 0.316 181 H C -2.105 173.139 175.328 -0.139 0.000 1.380 181 H CA -1.195 54.745 56.048 -0.179 0.000 1.160 181 H CB 0.053 29.757 29.762 -0.097 0.000 1.865 181 H HN -0.093 nan 8.280 nan 0.000 0.521 182 I N 2.022 122.473 120.570 -0.198 0.000 2.392 182 I HA 0.196 4.366 4.170 0.001 0.000 0.295 182 I C 0.218 176.372 176.117 0.061 0.000 0.985 182 I CA -0.212 60.981 61.300 -0.178 0.000 1.221 182 I CB 0.674 38.507 38.000 -0.279 0.000 1.366 182 I HN 0.716 nan 8.210 nan 0.000 0.467 183 H N 4.826 123.892 119.070 -0.007 0.000 2.519 183 H HA 0.564 5.121 4.556 0.001 0.000 0.316 183 H C -1.209 174.103 175.328 -0.027 0.000 1.065 183 H CA -0.181 55.935 56.048 0.113 0.000 1.264 183 H CB 1.111 31.049 29.762 0.293 0.000 1.413 183 H HN 0.642 nan 8.280 nan 0.000 0.465 184 C N 4.280 123.285 119.300 -0.491 0.000 2.498 184 C HA 0.715 5.175 4.460 0.001 0.000 0.316 184 C C -0.568 174.163 174.990 -0.432 0.000 1.209 184 C CA -0.682 58.007 59.018 -0.548 0.000 1.518 184 C CB 0.543 27.506 27.740 -1.294 0.000 2.147 184 C HN 0.954 nan 8.230 nan 0.000 0.483 185 S N 1.078 116.799 115.700 0.035 0.000 2.651 185 S HA 0.927 5.398 4.470 0.001 0.000 0.279 185 S C -0.800 174.018 174.600 0.364 0.000 1.148 185 S CA -0.585 57.717 58.200 0.170 0.000 0.837 185 S CB 1.282 64.579 63.200 0.162 0.000 1.138 185 S HN 1.567 nan 8.310 nan 0.000 0.478 186 V N -1.607 118.446 119.914 0.232 0.000 3.074 186 V HA 0.687 4.808 4.120 0.001 0.000 0.314 186 V C -0.529 175.621 176.094 0.094 0.000 1.117 186 V CA -1.335 61.062 62.300 0.162 0.000 1.014 186 V CB 1.118 32.992 31.823 0.084 0.000 1.057 186 V HN 1.031 nan 8.190 nan 0.000 0.438 187 K N 1.441 121.880 120.400 0.065 0.000 2.276 187 K HA 0.576 4.896 4.320 0.001 0.000 0.259 187 K C 0.492 177.104 176.600 0.022 0.000 1.001 187 K CA 0.329 56.638 56.287 0.037 0.000 0.927 187 K CB 0.804 33.320 32.500 0.027 0.000 0.969 187 K HN 1.089 nan 8.250 nan 0.000 0.490 188 A N 2.219 125.046 122.820 0.012 0.000 2.386 188 A HA 0.038 4.359 4.320 0.001 0.000 0.246 188 A C 0.261 177.842 177.584 -0.006 0.000 1.089 188 A CA -0.244 51.793 52.037 0.000 0.000 0.790 188 A CB 0.212 19.207 19.000 -0.008 0.000 1.042 188 A HN 0.638 nan 8.150 nan 0.000 0.497 189 E N 0.000 120.192 120.200 -0.013 0.000 2.725 189 E HA 0.000 4.350 4.350 0.001 0.000 0.291 189 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 189 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440