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 2wzj_1_D DATA FIRST_RESID 46 DATA SEQUENCE EQPHIGNYRL LKTIXXXXXA KVKLARHILT GKEVAVRIID KTQLNSSSLQ DATA SEQUENCE KLFREVRIMK VLNHPNIVKL FEVIETEKTL YLVMEYASGG EVFDYLVAHG DATA SEQUENCE RMKEKEARAK FRQIVSAVQY CHQKFIVHRD LKAENLLLDA DMNIKIADFG DATA SEQUENCE FSNEFTFGNK LDEFCGSPPY AAPELFQGKK YDGPEVDVWS LGVILYTLVS DATA SEQUENCE GSLPFDGQNL KELRERVLRG KYRIPFYMST DCENLLKKFL ILNPSKRGTL DATA SEQUENCE EQIMKDRWMN VGHEDDELKP YVEPLPDYKD PRRTELMVSM GYTREEIQDS DATA SEQUENCE LVGQRYNEVM ATYLLLGY 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.590 176.600 -0.016 0.000 1.382 46 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 46 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 47 Q N 0.044 119.824 119.800 -0.032 0.000 2.129 47 Q HA 0.312 4.652 4.340 -0.000 0.000 0.164 47 Q C -2.141 173.869 176.000 0.016 0.000 0.573 47 Q CA 0.058 55.870 55.803 0.014 0.000 0.812 47 Q CB 0.449 29.203 28.738 0.026 0.000 1.106 47 Q HN 0.185 nan 8.270 nan 0.000 0.405 48 P HA 0.088 nan 4.420 nan 0.000 0.269 48 P C -1.172 176.081 177.300 -0.078 0.000 1.215 48 P CA 0.444 63.561 63.100 0.027 0.000 0.780 48 P CB 0.429 32.144 31.700 0.025 0.000 0.898 49 H N 0.861 119.931 119.070 0.000 0.000 2.679 49 H HA 0.623 5.178 4.556 -0.000 0.000 0.367 49 H C -0.820 174.490 175.328 -0.031 0.000 1.162 49 H CA -0.550 55.492 56.048 -0.010 0.000 1.181 49 H CB 2.405 32.151 29.762 -0.027 0.000 1.693 49 H HN 0.254 nan 8.280 nan 0.000 0.538 50 I N 1.292 121.895 120.570 0.055 0.000 2.586 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 50 I C 0.622 176.753 176.117 0.023 0.000 1.147 50 I CA 0.697 61.946 61.300 -0.084 0.000 1.047 50 I CB 0.825 38.591 38.000 -0.391 0.000 1.244 50 I HN 0.950 nan 8.210 nan 0.000 0.429 51 G N 6.897 115.704 108.800 0.010 0.000 2.634 51 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.309 51 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.309 51 G C 0.571 175.478 174.900 0.011 0.000 1.265 51 G CA 0.627 45.766 45.100 0.065 0.000 0.998 51 G HN 0.697 nan 8.290 nan 0.000 0.551 52 N N 0.985 119.612 118.700 -0.121 0.000 2.362 52 N HA 0.198 4.938 4.740 -0.000 0.000 0.204 52 N C -0.573 174.546 175.510 -0.651 0.000 1.166 52 N CA 0.507 53.290 53.050 -0.445 0.000 0.831 52 N CB -0.016 38.090 38.487 -0.635 0.000 1.008 52 N HN 0.446 nan 8.380 nan 0.000 0.472 53 Y N 0.292 120.588 120.300 -0.006 0.000 2.341 53 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 53 Y C 0.675 176.489 175.900 -0.143 0.000 0.965 53 Y CA -1.031 57.047 58.100 -0.036 0.000 1.108 53 Y CB 1.395 39.846 38.460 -0.015 0.000 1.180 53 Y HN -0.222 nan 8.280 nan 0.000 0.458 54 R N 4.527 124.950 120.500 -0.129 0.000 2.221 54 R HA 0.446 4.786 4.340 -0.000 0.000 0.327 54 R C -1.337 174.845 176.300 -0.197 0.000 1.033 54 R CA -0.445 55.381 56.100 -0.456 0.000 0.887 54 R CB 0.392 30.438 30.300 -0.423 0.000 1.057 54 R HN 0.806 nan 8.270 nan 0.000 0.455 55 L N 7.111 128.217 121.223 -0.194 0.000 2.315 55 L HA 0.132 4.472 4.340 -0.000 0.000 0.283 55 L C 0.949 177.768 176.870 -0.084 0.000 1.089 55 L CA -0.222 54.564 54.840 -0.090 0.000 0.833 55 L CB 0.913 42.943 42.059 -0.048 0.000 1.170 55 L HN 0.739 nan 8.230 nan 0.000 0.442 56 L N 3.549 124.731 121.223 -0.069 0.000 2.262 56 L HA 0.188 4.528 4.340 -0.000 0.000 0.197 56 L C 0.642 177.486 176.870 -0.042 0.000 1.073 56 L CA 0.628 55.432 54.840 -0.058 0.000 0.800 56 L CB -0.006 42.014 42.059 -0.065 0.000 0.987 56 L HN 0.647 nan 8.230 nan 0.000 0.470 57 K N -0.727 119.646 120.400 -0.045 0.000 2.607 57 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 57 K C -0.763 175.826 176.600 -0.019 0.000 0.996 57 K CA -0.709 55.563 56.287 -0.025 0.000 0.876 57 K CB 1.377 33.867 32.500 -0.016 0.000 1.496 57 K HN -0.100 nan 8.250 nan 0.000 0.415 58 T N 0.012 114.565 114.554 -0.003 0.000 2.897 58 T HA 0.537 4.887 4.350 -0.000 0.000 0.294 58 T C 0.602 175.312 174.700 0.017 0.000 1.004 58 T CA -0.572 61.531 62.100 0.006 0.000 1.106 58 T CB -0.038 68.836 68.868 0.009 0.000 0.949 58 T HN 0.610 nan 8.240 nan 0.000 0.520 66 K N 1.733 122.133 120.400 0.000 0.000 2.300 66 K HA 0.589 4.909 4.320 -0.000 0.000 0.264 66 K C -1.283 175.326 176.600 0.015 0.000 1.083 66 K CA -0.191 56.096 56.287 0.000 0.000 0.958 66 K CB 0.788 33.279 32.500 -0.016 0.000 1.318 66 K HN 0.511 nan 8.250 nan 0.000 0.448 67 V N 4.491 124.418 119.914 0.021 0.000 2.604 67 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 67 V C -0.527 175.581 176.094 0.023 0.000 1.043 67 V CA -0.987 61.332 62.300 0.032 0.000 0.888 67 V CB 1.823 33.677 31.823 0.050 0.000 0.995 67 V HN 0.546 nan 8.190 nan 0.000 0.429 68 K N 3.493 123.904 120.400 0.017 0.000 2.345 68 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 68 K C -0.957 175.621 176.600 -0.037 0.000 0.934 68 K CA -0.855 55.430 56.287 -0.004 0.000 0.801 68 K CB 2.592 35.096 32.500 0.007 0.000 1.137 68 K HN 0.565 nan 8.250 nan 0.000 0.424 69 L N 2.366 123.537 121.223 -0.087 0.000 2.313 69 L HA 0.445 4.785 4.340 -0.000 0.000 0.282 69 L C -0.520 176.266 176.870 -0.140 0.000 1.092 69 L CA 0.322 55.039 54.840 -0.205 0.000 0.831 69 L CB 0.551 42.404 42.059 -0.344 0.000 1.159 69 L HN 0.763 nan 8.230 nan 0.000 0.442 70 A N 5.770 128.528 122.820 -0.103 0.000 2.430 70 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 70 A C -0.872 176.730 177.584 0.031 0.000 1.124 70 A CA -0.877 51.150 52.037 -0.017 0.000 0.766 70 A CB 1.176 20.206 19.000 0.051 0.000 1.328 70 A HN 0.747 nan 8.150 nan 0.000 0.424 71 R N 0.714 121.249 120.500 0.057 0.000 2.437 71 R HA 0.303 4.643 4.340 -0.000 0.000 0.310 71 R C -0.903 175.461 176.300 0.107 0.000 0.955 71 R CA -0.507 55.636 56.100 0.072 0.000 0.851 71 R CB 0.726 31.031 30.300 0.009 0.000 1.161 71 R HN 0.947 nan 8.270 nan 0.000 0.446 72 H N 6.302 125.384 119.070 0.020 0.000 2.878 72 H HA 0.070 4.626 4.556 -0.000 0.000 0.290 72 H C 0.888 176.130 175.328 -0.143 0.000 1.065 72 H CA 0.362 56.297 56.048 -0.189 0.000 1.477 72 H CB 0.835 30.505 29.762 -0.153 0.000 1.484 72 H HN 0.719 nan 8.280 nan 0.000 0.504 73 I N 4.908 125.193 120.570 -0.475 0.000 2.394 73 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 73 I C 2.079 178.053 176.117 -0.238 0.000 1.136 73 I CA 0.750 61.889 61.300 -0.268 0.000 1.425 73 I CB 0.104 37.974 38.000 -0.216 0.000 1.079 73 I HN 0.590 nan 8.210 nan 0.000 0.425 74 L N -0.177 120.814 121.223 -0.386 0.000 2.240 74 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 74 L C 2.355 179.252 176.870 0.044 0.000 1.106 74 L CA 1.502 56.268 54.840 -0.123 0.000 0.793 74 L CB -0.816 41.216 42.059 -0.046 0.000 0.927 74 L HN 0.381 nan 8.230 nan 0.000 0.446 75 T N -5.182 109.471 114.554 0.166 0.000 2.971 75 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 75 T C 1.504 176.250 174.700 0.076 0.000 1.022 75 T CA 0.486 62.667 62.100 0.136 0.000 0.980 75 T CB 0.843 69.789 68.868 0.131 0.000 1.044 75 T HN 0.338 nan 8.240 nan 0.000 0.501 76 G N 2.161 111.003 108.800 0.069 0.000 2.168 76 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 76 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 76 G C 0.036 174.962 174.900 0.043 0.000 0.977 76 G CA 0.237 45.361 45.100 0.039 0.000 0.659 76 G HN 0.602 nan 8.290 nan 0.000 0.533 77 K N 0.875 121.304 120.400 0.048 0.000 2.154 77 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 77 K C 0.592 177.210 176.600 0.029 0.000 1.008 77 K CA -0.296 55.993 56.287 0.002 0.000 0.937 77 K CB 0.926 33.362 32.500 -0.107 0.000 1.002 77 K HN 0.528 nan 8.250 nan 0.000 0.469 78 E N 0.679 120.896 120.200 0.028 0.000 2.301 78 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 78 E C -0.228 176.420 176.600 0.081 0.000 1.030 78 E CA -0.697 55.727 56.400 0.039 0.000 0.852 78 E CB 1.330 31.053 29.700 0.039 0.000 1.060 78 E HN 0.375 nan 8.360 nan 0.000 0.401 79 V N -1.569 118.388 119.914 0.072 0.000 3.160 79 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 79 V C -1.052 175.076 176.094 0.056 0.000 1.181 79 V CA -1.210 61.178 62.300 0.147 0.000 1.047 79 V CB 1.745 33.680 31.823 0.187 0.000 1.068 79 V HN 0.670 nan 8.190 nan 0.000 0.441 80 A N 1.091 123.984 122.820 0.122 0.000 2.303 80 A HA 0.834 5.154 4.320 -0.000 0.000 0.320 80 A C -0.657 176.941 177.584 0.023 0.000 1.192 80 A CA -0.642 51.438 52.037 0.072 0.000 0.821 80 A CB 1.299 20.401 19.000 0.169 0.000 1.188 80 A HN 1.406 nan 8.150 nan 0.000 0.492 81 V N 3.116 123.025 119.914 -0.010 0.000 2.328 81 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 81 V C 0.360 176.466 176.094 0.020 0.000 1.021 81 V CA -0.659 61.630 62.300 -0.018 0.000 0.838 81 V CB 0.921 32.723 31.823 -0.035 0.000 0.999 81 V HN 0.949 nan 8.190 nan 0.000 0.447 82 R N 5.353 125.858 120.500 0.007 0.000 2.340 82 R HA 0.515 4.855 4.340 -0.000 0.000 0.300 82 R C -0.829 175.431 176.300 -0.066 0.000 1.069 82 R CA 0.038 56.135 56.100 -0.005 0.000 0.984 82 R CB 0.389 30.687 30.300 -0.002 0.000 1.003 82 R HN 0.709 nan 8.270 nan 0.000 0.459 83 I N 6.628 127.148 120.570 -0.083 0.000 2.382 83 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 83 I C -0.490 175.493 176.117 -0.224 0.000 1.002 83 I CA -0.728 60.442 61.300 -0.217 0.000 1.135 83 I CB 1.425 39.332 38.000 -0.156 0.000 1.288 83 I HN 0.532 nan 8.210 nan 0.000 0.448 84 I N 5.107 125.486 120.570 -0.318 0.000 2.362 84 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 84 I C -0.084 175.881 176.117 -0.253 0.000 0.994 84 I CA -0.427 60.727 61.300 -0.244 0.000 1.158 84 I CB 1.537 39.364 38.000 -0.289 0.000 1.315 84 I HN 0.453 nan 8.210 nan 0.000 0.451 85 D N 6.636 126.929 120.400 -0.179 0.000 2.359 85 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 85 D C 0.974 177.187 176.300 -0.145 0.000 1.264 85 D CA 0.263 54.174 54.000 -0.147 0.000 0.911 85 D CB 0.845 41.584 40.800 -0.100 0.000 1.056 85 D HN 0.412 nan 8.370 nan 0.000 0.499 86 K N 1.211 121.529 120.400 -0.138 0.000 2.057 86 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 86 K C 1.997 178.546 176.600 -0.085 0.000 1.049 86 K CA 1.526 57.742 56.287 -0.118 0.000 0.931 86 K CB -0.126 32.333 32.500 -0.069 0.000 0.714 86 K HN 0.549 nan 8.250 nan 0.000 0.440 87 T N -0.448 114.069 114.554 -0.061 0.000 2.822 87 T HA -0.227 4.123 4.350 -0.000 0.000 0.270 87 T C 1.677 176.348 174.700 -0.048 0.000 1.064 87 T CA 1.288 63.362 62.100 -0.044 0.000 1.131 87 T CB -0.183 68.666 68.868 -0.031 0.000 0.858 87 T HN 0.244 nan 8.240 nan 0.000 0.483 88 Q N 0.178 119.939 119.800 -0.064 0.000 2.415 88 Q HA 0.352 4.692 4.340 -0.000 0.000 0.206 88 Q C 0.032 175.987 176.000 -0.075 0.000 0.946 88 Q CA 0.051 55.818 55.803 -0.059 0.000 0.951 88 Q CB 0.047 28.750 28.738 -0.058 0.000 1.026 88 Q HN 0.571 nan 8.270 nan 0.000 0.510 89 L N 1.175 122.339 121.223 -0.099 0.000 2.334 89 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 89 L C -0.322 176.509 176.870 -0.065 0.000 1.013 89 L CA -1.040 53.728 54.840 -0.121 0.000 0.816 89 L CB 1.719 43.637 42.059 -0.235 0.000 1.278 89 L HN 0.155 nan 8.230 nan 0.000 0.431 90 N N -0.689 117.986 118.700 -0.042 0.000 2.430 90 N HA 0.233 4.973 4.740 -0.000 0.000 0.298 90 N C 0.374 175.884 175.510 -0.001 0.000 1.130 90 N CA -0.734 52.309 53.050 -0.012 0.000 0.894 90 N CB 1.717 40.208 38.487 0.006 0.000 1.209 90 N HN 0.396 nan 8.380 nan 0.000 0.503 91 S N 0.694 116.399 115.700 0.008 0.000 2.381 91 S HA -0.307 4.163 4.470 -0.000 0.000 0.230 91 S C 1.846 176.465 174.600 0.033 0.000 1.052 91 S CA 1.985 60.196 58.200 0.019 0.000 1.068 91 S CB -0.634 62.576 63.200 0.016 0.000 0.918 91 S HN 0.720 nan 8.310 nan 0.000 0.448 92 S N 0.352 116.074 115.700 0.036 0.000 2.359 92 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 92 S C 2.090 176.732 174.600 0.070 0.000 1.039 92 S CA 2.185 60.416 58.200 0.052 0.000 1.042 92 S CB -0.727 62.505 63.200 0.054 0.000 0.915 92 S HN 0.546 nan 8.310 nan 0.000 0.439 93 S N 1.587 117.322 115.700 0.059 0.000 2.356 93 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 93 S C 1.854 176.447 174.600 -0.011 0.000 1.032 93 S CA 1.375 59.607 58.200 0.055 0.000 1.005 93 S CB -0.657 62.542 63.200 -0.001 0.000 0.867 93 S HN 0.503 nan 8.310 nan 0.000 0.449 94 L N 1.325 122.531 121.223 -0.028 0.000 2.089 94 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 94 L C 2.573 179.546 176.870 0.172 0.000 1.079 94 L CA 1.524 56.385 54.840 0.035 0.000 0.758 94 L CB -0.659 41.450 42.059 0.083 0.000 0.891 94 L HN 0.449 nan 8.230 nan 0.000 0.433 95 Q N -0.611 119.274 119.800 0.141 0.000 2.230 95 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 95 Q C 2.135 178.237 176.000 0.170 0.000 0.963 95 Q CA 0.961 56.862 55.803 0.164 0.000 0.866 95 Q CB -0.021 28.779 28.738 0.102 0.000 0.931 95 Q HN 0.402 nan 8.270 nan 0.000 0.452 96 K N 0.720 121.217 120.400 0.162 0.000 2.155 96 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 96 K C 1.947 178.695 176.600 0.247 0.000 1.052 96 K CA 0.467 56.879 56.287 0.207 0.000 0.948 96 K CB 0.060 32.724 32.500 0.273 0.000 0.728 96 K HN 0.103 nan 8.250 nan 0.000 0.448 97 L N 0.591 121.918 121.223 0.173 0.000 1.994 97 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 97 L C 1.769 178.582 176.870 -0.094 0.000 1.071 97 L CA 1.790 56.656 54.840 0.043 0.000 0.745 97 L CB -0.591 41.283 42.059 -0.308 0.000 0.892 97 L HN 0.112 nan 8.230 nan 0.000 0.431 98 F N -0.328 119.647 119.950 0.042 0.000 2.325 98 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 98 F C 2.699 178.522 175.800 0.039 0.000 1.090 98 F CA 1.298 59.309 58.000 0.019 0.000 1.392 98 F CB -0.483 38.516 39.000 -0.002 0.000 1.053 98 F HN 0.081 nan 8.300 nan 0.000 0.521 99 R N 0.721 121.347 120.500 0.209 0.000 2.070 99 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 99 R C 2.051 178.425 176.300 0.123 0.000 1.137 99 R CA 1.927 58.114 56.100 0.145 0.000 0.945 99 R CB -0.281 30.094 30.300 0.124 0.000 0.845 99 R HN 0.248 nan 8.270 nan 0.000 0.430 100 E N -0.538 119.749 120.200 0.145 0.000 2.110 100 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 100 E C 1.903 178.569 176.600 0.110 0.000 0.988 100 E CA 1.348 57.839 56.400 0.151 0.000 0.804 100 E CB 0.127 29.977 29.700 0.249 0.000 0.745 100 E HN 0.146 nan 8.360 nan 0.000 0.458 101 V N 0.812 120.761 119.914 0.059 0.000 2.490 101 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 101 V C 2.184 178.274 176.094 -0.006 0.000 1.061 101 V CA 1.580 63.870 62.300 -0.016 0.000 1.064 101 V CB -0.359 31.402 31.823 -0.104 0.000 0.670 101 V HN 0.191 nan 8.190 nan 0.000 0.461 102 R N -0.449 120.080 120.500 0.049 0.000 2.092 102 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 102 R C 2.226 178.539 176.300 0.022 0.000 1.119 102 R CA 1.443 57.566 56.100 0.037 0.000 0.970 102 R CB -0.281 30.060 30.300 0.069 0.000 0.864 102 R HN 0.456 nan 8.270 nan 0.000 0.440 103 I N 0.273 120.866 120.570 0.038 0.000 2.226 103 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 103 I C 2.468 178.599 176.117 0.024 0.000 1.100 103 I CA 1.314 62.634 61.300 0.034 0.000 1.374 103 I CB -0.219 37.810 38.000 0.049 0.000 1.057 103 I HN 0.237 nan 8.210 nan 0.000 0.413 104 M N 0.431 120.041 119.600 0.016 0.000 2.117 104 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 104 M C 2.156 178.418 176.300 -0.064 0.000 1.065 104 M CA 1.779 57.076 55.300 -0.005 0.000 1.114 104 M CB -0.219 32.370 32.600 -0.017 0.000 1.361 104 M HN 0.105 nan 8.290 nan 0.000 0.408 105 K N -0.926 119.384 120.400 -0.149 0.000 2.360 105 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 105 K C 1.649 178.270 176.600 0.034 0.000 1.046 105 K CA 0.781 56.925 56.287 -0.239 0.000 0.945 105 K CB 0.006 32.309 32.500 -0.328 0.000 0.750 105 K HN 0.228 nan 8.250 nan 0.000 0.464 106 V N 1.070 121.014 119.914 0.050 0.000 3.431 106 V HA 0.079 4.199 4.120 -0.000 0.000 0.253 106 V C 0.392 176.571 176.094 0.142 0.000 1.184 106 V CA 0.093 62.450 62.300 0.096 0.000 1.104 106 V CB 0.229 32.087 31.823 0.058 0.000 0.799 106 V HN 0.130 nan 8.190 nan 0.000 0.462 107 L N 2.191 123.496 121.223 0.137 0.000 2.433 107 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 107 L C 0.056 177.079 176.870 0.255 0.000 1.128 107 L CA 0.280 55.270 54.840 0.251 0.000 0.875 107 L CB -0.058 42.100 42.059 0.165 0.000 1.171 107 L HN 0.192 nan 8.230 nan 0.000 0.463 108 N N 2.291 121.181 118.700 0.317 0.000 2.918 108 N HA 0.140 4.880 4.740 -0.000 0.000 0.270 108 N C -0.947 174.555 175.510 -0.013 0.000 1.536 108 N CA -0.263 52.890 53.050 0.172 0.000 0.877 108 N CB 0.229 38.839 38.487 0.204 0.000 1.190 108 N HN 0.475 nan 8.380 nan 0.000 0.492 109 H N 1.007 119.921 119.070 -0.260 0.000 2.495 109 H HA 0.374 4.930 4.556 -0.000 0.000 0.348 109 H C -2.008 173.117 175.328 -0.338 0.000 1.113 109 H CA -1.920 53.769 56.048 -0.598 0.000 1.195 109 H CB 2.337 31.612 29.762 -0.812 0.000 1.521 109 H HN 0.210 nan 8.280 nan 0.000 0.509 110 P HA -0.032 nan 4.420 nan 0.000 0.226 110 P C -0.135 177.109 177.300 -0.093 0.000 1.146 110 P CA 1.200 64.121 63.100 -0.297 0.000 0.773 110 P CB 0.333 31.793 31.700 -0.400 0.000 0.772 111 N N -1.875 116.888 118.700 0.106 0.000 2.160 111 N HA 0.218 4.958 4.740 -0.000 0.000 0.226 111 N C -0.237 175.348 175.510 0.125 0.000 1.256 111 N CA -0.146 52.986 53.050 0.137 0.000 0.890 111 N CB 0.625 39.206 38.487 0.156 0.000 1.116 111 N HN 0.055 nan 8.380 nan 0.000 0.517 112 I N 1.522 122.179 120.570 0.145 0.000 2.404 112 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 112 I C 0.354 176.531 176.117 0.101 0.000 0.992 112 I CA -1.454 59.933 61.300 0.145 0.000 1.149 112 I CB 1.697 39.812 38.000 0.191 0.000 1.315 112 I HN -0.168 nan 8.210 nan 0.000 0.446 113 V N 4.035 123.999 119.914 0.084 0.000 2.584 113 V HA 0.080 4.200 4.120 -0.000 0.000 0.303 113 V C 0.313 176.400 176.094 -0.012 0.000 1.035 113 V CA 0.003 62.322 62.300 0.032 0.000 1.172 113 V CB 0.156 31.995 31.823 0.027 0.000 0.896 113 V HN 0.658 nan 8.190 nan 0.000 0.486 114 K N 4.089 124.424 120.400 -0.108 0.000 2.174 114 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 114 K C -0.540 175.799 176.600 -0.435 0.000 1.015 114 K CA -0.722 55.443 56.287 -0.204 0.000 0.933 114 K CB 1.549 33.947 32.500 -0.171 0.000 1.025 114 K HN 0.873 nan 8.250 nan 0.000 0.463 115 L N 3.506 124.587 121.223 -0.236 0.000 2.292 115 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 115 L C 0.140 176.985 176.870 -0.041 0.000 1.065 115 L CA 0.364 55.082 54.840 -0.202 0.000 0.806 115 L CB 0.437 42.413 42.059 -0.138 0.000 1.175 115 L HN 0.552 nan 8.230 nan 0.000 0.431 116 F N 1.474 121.552 119.950 0.212 0.000 2.453 116 F HA 0.380 4.907 4.527 -0.000 0.000 0.284 116 F C 0.762 176.753 175.800 0.317 0.000 1.065 116 F CA -0.079 58.068 58.000 0.244 0.000 1.411 116 F CB 0.118 39.195 39.000 0.128 0.000 1.131 116 F HN 0.500 nan 8.300 nan 0.000 0.582 117 E N -0.157 120.295 120.200 0.419 0.000 2.352 117 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 117 E C -1.805 174.922 176.600 0.213 0.000 0.930 117 E CA -0.445 56.162 56.400 0.346 0.000 0.765 117 E CB 2.872 32.770 29.700 0.330 0.000 1.219 117 E HN -0.263 nan 8.360 nan 0.000 0.434 118 V N 5.131 125.171 119.914 0.211 0.000 2.357 118 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 118 V C -0.077 176.119 176.094 0.170 0.000 1.018 118 V CA -0.526 61.859 62.300 0.143 0.000 0.841 118 V CB 1.084 32.974 31.823 0.112 0.000 0.991 118 V HN 0.531 nan 8.190 nan 0.000 0.437 119 I N 4.404 125.080 120.570 0.177 0.000 2.330 119 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 119 I C 0.010 176.283 176.117 0.261 0.000 1.001 119 I CA -0.268 61.152 61.300 0.199 0.000 1.193 119 I CB 1.494 39.580 38.000 0.143 0.000 1.345 119 I HN 0.651 nan 8.210 nan 0.000 0.461 120 E N 5.439 125.761 120.200 0.203 0.000 2.176 120 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 120 E C -0.514 176.185 176.600 0.166 0.000 0.893 120 E CA -0.480 56.031 56.400 0.185 0.000 0.761 120 E CB 1.737 31.540 29.700 0.171 0.000 1.133 120 E HN 0.729 nan 8.360 nan 0.000 0.409 121 T N 0.570 115.223 114.554 0.165 0.000 2.804 121 T HA 0.250 4.599 4.350 -0.000 0.000 0.272 121 T C 1.088 175.836 174.700 0.080 0.000 0.986 121 T CA -0.420 61.755 62.100 0.125 0.000 0.999 121 T CB 1.252 70.212 68.868 0.153 0.000 1.307 121 T HN 0.460 nan 8.240 nan 0.000 0.586 122 E N 0.599 120.836 120.200 0.062 0.000 2.033 122 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 122 E C 1.815 178.431 176.600 0.026 0.000 1.011 122 E CA 1.907 58.330 56.400 0.039 0.000 0.815 122 E CB -0.176 29.543 29.700 0.032 0.000 0.755 122 E HN 0.689 nan 8.360 nan 0.000 0.451 123 K N -1.201 119.210 120.400 0.019 0.000 2.352 123 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 123 K C -0.138 176.434 176.600 -0.047 0.000 1.038 123 K CA 0.537 56.819 56.287 -0.009 0.000 1.023 123 K CB 0.948 33.445 32.500 -0.006 0.000 0.840 123 K HN 0.031 nan 8.250 nan 0.000 0.519 124 T N 1.040 115.563 114.554 -0.051 0.000 2.900 124 T HA 0.444 4.794 4.350 -0.000 0.000 0.295 124 T C -1.497 173.089 174.700 -0.189 0.000 1.044 124 T CA -0.717 61.274 62.100 -0.183 0.000 0.995 124 T CB 2.165 70.865 68.868 -0.280 0.000 1.072 124 T HN -0.109 nan 8.240 nan 0.000 0.473 125 L N 2.694 123.722 121.223 -0.324 0.000 2.356 125 L HA 0.610 4.949 4.340 -0.000 0.000 0.277 125 L C -1.850 174.791 176.870 -0.382 0.000 0.996 125 L CA -0.647 54.046 54.840 -0.244 0.000 0.822 125 L CB 0.884 42.791 42.059 -0.252 0.000 1.256 125 L HN 0.631 nan 8.230 nan 0.000 0.413 126 Y N 5.532 125.782 120.300 -0.082 0.000 2.331 126 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 126 Y C -0.495 175.337 175.900 -0.115 0.000 0.976 126 Y CA -0.677 57.367 58.100 -0.093 0.000 1.137 126 Y CB 1.225 39.651 38.460 -0.056 0.000 1.172 126 Y HN 0.354 nan 8.280 nan 0.000 0.478 127 L N 4.666 125.869 121.223 -0.033 0.000 2.287 127 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 127 L C -0.736 176.110 176.870 -0.039 0.000 1.022 127 L CA -1.015 53.785 54.840 -0.066 0.000 0.814 127 L CB 1.187 43.144 42.059 -0.170 0.000 1.217 127 L HN 0.328 nan 8.230 nan 0.000 0.420 128 V N 5.309 125.208 119.914 -0.024 0.000 2.350 128 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 128 V C 0.303 176.427 176.094 0.050 0.000 1.028 128 V CA -0.320 61.958 62.300 -0.036 0.000 0.860 128 V CB 1.176 32.918 31.823 -0.135 0.000 0.990 128 V HN 0.789 nan 8.190 nan 0.000 0.453 129 M N 1.881 121.500 119.600 0.032 0.000 2.691 129 M HA 0.708 5.188 4.480 -0.000 0.000 0.293 129 M C -0.435 175.864 176.300 -0.001 0.000 1.259 129 M CA -0.927 54.300 55.300 -0.121 0.000 0.827 129 M CB 1.932 34.479 32.600 -0.089 0.000 1.753 129 M HN 0.334 nan 8.290 nan 0.000 0.465 130 E N 1.101 121.177 120.200 -0.207 0.000 2.534 130 E HA -0.063 4.287 4.350 -0.000 0.000 0.264 130 E C -1.737 174.986 176.600 0.205 0.000 0.981 130 E CA 0.612 57.092 56.400 0.133 0.000 0.948 130 E CB 0.435 30.168 29.700 0.056 0.000 0.934 130 E HN 0.489 nan 8.360 nan 0.000 0.459 131 Y N 1.565 121.933 120.300 0.113 0.000 2.328 131 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 131 Y C -0.702 175.242 175.900 0.074 0.000 1.008 131 Y CA -1.090 57.056 58.100 0.077 0.000 1.129 131 Y CB 1.064 39.567 38.460 0.072 0.000 1.185 131 Y HN 0.445 nan 8.280 nan 0.000 0.476 132 A N 4.452 127.026 122.820 -0.410 0.000 2.366 132 A HA 0.375 4.695 4.320 -0.000 0.000 0.322 132 A C 0.872 178.009 177.584 -0.744 0.000 1.397 132 A CA 0.058 51.851 52.037 -0.406 0.000 0.984 132 A CB -0.352 18.538 19.000 -0.185 0.000 1.149 132 A HN 0.972 nan 8.150 nan 0.000 0.540 133 S N 2.129 117.431 115.700 -0.663 0.000 2.453 133 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 133 S C 1.611 176.103 174.600 -0.180 0.000 1.005 133 S CA 1.120 59.029 58.200 -0.486 0.000 0.949 133 S CB -0.228 62.921 63.200 -0.086 0.000 0.774 133 S HN 0.951 nan 8.310 nan 0.000 0.510 134 G N 0.961 109.680 108.800 -0.136 0.000 2.848 134 G HA2 0.443 4.403 3.960 -0.000 0.000 0.208 134 G HA3 0.443 4.403 3.960 -0.000 0.000 0.208 134 G C 0.918 175.807 174.900 -0.018 0.000 1.152 134 G CA 0.111 45.182 45.100 -0.049 0.000 0.789 134 G HN 1.112 nan 8.290 nan 0.000 0.531 135 G N -0.093 108.673 108.800 -0.056 0.000 2.642 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 135 G C -0.295 174.620 174.900 0.025 0.000 1.338 135 G CA -0.242 44.861 45.100 0.005 0.000 0.883 135 G HN 0.486 nan 8.290 nan 0.000 0.570 136 E N -0.741 119.512 120.200 0.088 0.000 2.343 136 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 136 E C 1.536 178.227 176.600 0.151 0.000 1.047 136 E CA -0.215 56.253 56.400 0.114 0.000 0.874 136 E CB 1.710 31.518 29.700 0.179 0.000 1.033 136 E HN 0.395 nan 8.360 nan 0.000 0.409 137 V N 3.356 123.339 119.914 0.115 0.000 2.343 137 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 137 V C 1.744 177.980 176.094 0.235 0.000 1.051 137 V CA 1.813 64.198 62.300 0.140 0.000 1.036 137 V CB -0.586 31.285 31.823 0.081 0.000 0.654 137 V HN 0.740 nan 8.190 nan 0.000 0.451 138 F N 1.751 121.761 119.950 0.101 0.000 2.024 138 F HA -0.330 4.197 4.527 -0.000 0.000 0.296 138 F C 2.346 178.215 175.800 0.115 0.000 1.137 138 F CA 2.525 60.589 58.000 0.107 0.000 1.200 138 F CB -0.646 38.402 39.000 0.079 0.000 0.954 138 F HN 0.206 nan 8.300 nan 0.000 0.497 139 D N -1.173 119.392 120.400 0.275 0.000 2.190 139 D HA -0.259 4.381 4.640 -0.000 0.000 0.200 139 D C 1.940 178.260 176.300 0.033 0.000 0.992 139 D CA 1.676 55.742 54.000 0.109 0.000 0.854 139 D CB -0.576 40.367 40.800 0.239 0.000 0.936 139 D HN 0.541 nan 8.370 nan 0.000 0.462 140 Y N 0.997 121.303 120.300 0.009 0.000 2.220 140 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 140 Y C 2.239 178.155 175.900 0.027 0.000 1.129 140 Y CA 0.964 59.107 58.100 0.071 0.000 1.161 140 Y CB -0.222 38.289 38.460 0.085 0.000 0.997 140 Y HN -0.120 nan 8.280 nan 0.000 0.522 141 L N -1.158 120.091 121.223 0.042 0.000 2.056 141 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 141 L C 2.333 179.074 176.870 -0.215 0.000 1.078 141 L CA 0.955 55.749 54.840 -0.076 0.000 0.749 141 L CB -0.704 41.334 42.059 -0.035 0.000 0.901 141 L HN 0.099 nan 8.230 nan 0.000 0.433 142 V N 0.061 119.778 119.914 -0.329 0.000 2.392 142 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 142 V C 2.612 178.546 176.094 -0.267 0.000 1.059 142 V CA 1.940 64.045 62.300 -0.325 0.000 1.051 142 V CB -0.674 30.902 31.823 -0.412 0.000 0.658 142 V HN 0.497 nan 8.190 nan 0.000 0.455 143 A N -1.800 120.833 122.820 -0.312 0.000 1.935 143 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 143 A C 1.921 179.120 177.584 -0.642 0.000 1.178 143 A CA 0.997 52.763 52.037 -0.452 0.000 0.640 143 A CB -0.326 18.378 19.000 -0.493 0.000 0.825 143 A HN 0.665 nan 8.150 nan 0.000 0.447 144 H N -1.096 117.751 119.070 -0.371 0.000 2.755 144 H HA 0.334 4.890 4.556 -0.000 0.000 0.273 144 H C 1.345 176.519 175.328 -0.257 0.000 1.055 144 H CA 0.467 56.294 56.048 -0.367 0.000 1.191 144 H CB 0.249 29.638 29.762 -0.622 0.000 1.536 144 H HN 0.623 nan 8.280 nan 0.000 0.529 145 G N 2.291 111.002 108.800 -0.148 0.000 2.642 145 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.231 145 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.231 145 G C 0.210 175.063 174.900 -0.078 0.000 1.338 145 G CA -0.128 44.906 45.100 -0.109 0.000 0.883 145 G HN 0.549 nan 8.290 nan 0.000 0.570 146 R N -0.586 119.872 120.500 -0.071 0.000 2.801 146 R HA 0.509 4.849 4.340 -0.000 0.000 0.273 146 R C 0.442 176.740 176.300 -0.003 0.000 1.080 146 R CA -0.142 55.934 56.100 -0.039 0.000 1.197 146 R CB 0.260 30.521 30.300 -0.064 0.000 1.109 146 R HN 0.531 nan 8.270 nan 0.000 0.535 147 M N 1.745 121.369 119.600 0.041 0.000 2.264 147 M HA 0.289 4.769 4.480 -0.000 0.000 0.352 147 M C -0.070 176.258 176.300 0.046 0.000 1.173 147 M CA -0.423 54.919 55.300 0.071 0.000 1.075 147 M CB 1.897 34.566 32.600 0.115 0.000 1.621 147 M HN 0.489 nan 8.290 nan 0.000 0.457 148 K N 1.598 122.018 120.400 0.034 0.000 2.276 148 K HA 0.014 4.334 4.320 -0.000 0.000 0.259 148 K C 0.677 177.325 176.600 0.081 0.000 1.001 148 K CA -0.043 56.267 56.287 0.038 0.000 0.927 148 K CB 0.704 33.212 32.500 0.013 0.000 0.969 148 K HN 0.671 nan 8.250 nan 0.000 0.490 149 E N 1.610 121.879 120.200 0.115 0.000 2.097 149 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 149 E C 1.801 178.449 176.600 0.079 0.000 1.000 149 E CA 1.608 58.128 56.400 0.200 0.000 0.804 149 E CB 0.101 29.967 29.700 0.277 0.000 0.740 149 E HN 0.389 nan 8.360 nan 0.000 0.454 150 K N 0.872 121.274 120.400 0.003 0.000 2.032 150 K HA -0.237 4.082 4.320 -0.000 0.000 0.209 150 K C 2.127 178.719 176.600 -0.014 0.000 1.048 150 K CA 1.639 57.895 56.287 -0.051 0.000 0.927 150 K CB 0.002 32.478 32.500 -0.041 0.000 0.712 150 K HN 0.046 nan 8.250 nan 0.000 0.441 151 E N -0.457 119.759 120.200 0.026 0.000 2.106 151 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 151 E C 1.722 178.368 176.600 0.077 0.000 0.984 151 E CA 0.903 57.327 56.400 0.041 0.000 0.806 151 E CB -0.030 29.699 29.700 0.049 0.000 0.750 151 E HN 0.432 nan 8.360 nan 0.000 0.458 152 A N 1.578 124.474 122.820 0.127 0.000 1.873 152 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 152 A C 2.185 179.953 177.584 0.306 0.000 1.186 152 A CA 1.390 53.553 52.037 0.210 0.000 0.616 152 A CB -0.554 18.598 19.000 0.254 0.000 0.823 152 A HN 0.204 nan 8.150 nan 0.000 0.442 153 R N -0.192 120.436 120.500 0.214 0.000 2.133 153 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 153 R C 2.197 178.567 176.300 0.117 0.000 1.151 153 R CA 1.694 57.811 56.100 0.027 0.000 0.971 153 R CB -0.424 29.558 30.300 -0.529 0.000 0.866 153 R HN 0.450 nan 8.270 nan 0.000 0.447 154 A N 1.125 123.994 122.820 0.082 0.000 1.902 154 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 154 A C 1.905 179.538 177.584 0.081 0.000 1.181 154 A CA 1.590 53.672 52.037 0.075 0.000 0.623 154 A CB -0.241 18.789 19.000 0.050 0.000 0.818 154 A HN 0.368 nan 8.150 nan 0.000 0.443 155 K N -1.889 118.577 120.400 0.110 0.000 2.137 155 K HA 0.028 4.347 4.320 -0.000 0.000 0.202 155 K C 1.755 178.449 176.600 0.157 0.000 1.052 155 K CA 1.012 57.356 56.287 0.094 0.000 0.961 155 K CB -0.270 32.269 32.500 0.065 0.000 0.741 155 K HN 0.423 nan 8.250 nan 0.000 0.452 156 F N 2.843 122.840 119.950 0.079 0.000 2.234 156 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 156 F C 2.255 178.107 175.800 0.088 0.000 1.087 156 F CA 1.074 59.133 58.000 0.098 0.000 1.340 156 F CB -0.006 39.119 39.000 0.209 0.000 1.031 156 F HN -0.131 nan 8.300 nan 0.000 0.500 157 R N -0.149 120.421 120.500 0.116 0.000 2.083 157 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 157 R C 2.227 178.492 176.300 -0.058 0.000 1.137 157 R CA 2.091 58.185 56.100 -0.010 0.000 0.951 157 R CB -0.536 29.740 30.300 -0.040 0.000 0.851 157 R HN 0.389 nan 8.270 nan 0.000 0.434 158 Q N 0.101 119.886 119.800 -0.026 0.000 2.124 158 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 158 Q C 2.129 178.093 176.000 -0.061 0.000 0.977 158 Q CA 1.297 57.091 55.803 -0.014 0.000 0.850 158 Q CB -0.070 28.668 28.738 -0.001 0.000 0.901 158 Q HN 0.397 nan 8.270 nan 0.000 0.429 159 I N -0.291 120.205 120.570 -0.123 0.000 2.252 159 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 159 I C 2.066 178.024 176.117 -0.265 0.000 1.102 159 I CA 0.763 61.949 61.300 -0.190 0.000 1.385 159 I CB -0.092 37.783 38.000 -0.208 0.000 1.064 159 I HN 0.050 nan 8.210 nan 0.000 0.414 160 V N -0.462 119.241 119.914 -0.351 0.000 2.379 160 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 160 V C 2.543 178.546 176.094 -0.152 0.000 1.044 160 V CA 1.989 64.120 62.300 -0.282 0.000 1.036 160 V CB -0.389 31.257 31.823 -0.295 0.000 0.664 160 V HN 0.406 nan 8.190 nan 0.000 0.453 161 S N -0.209 115.433 115.700 -0.097 0.000 2.359 161 S HA -0.252 4.217 4.470 -0.000 0.000 0.223 161 S C 2.179 176.654 174.600 -0.209 0.000 1.039 161 S CA 1.881 60.075 58.200 -0.011 0.000 1.042 161 S CB -0.400 62.883 63.200 0.139 0.000 0.915 161 S HN 0.630 nan 8.310 nan 0.000 0.439 162 A N 0.723 123.264 122.820 -0.464 0.000 1.865 162 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 162 A C 2.350 179.768 177.584 -0.277 0.000 1.191 162 A CA 2.043 53.611 52.037 -0.781 0.000 0.623 162 A CB -1.176 17.554 19.000 -0.450 0.000 0.826 162 A HN 0.456 nan 8.150 nan 0.000 0.444 163 V N 0.264 120.103 119.914 -0.125 0.000 2.343 163 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 163 V C 2.770 178.635 176.094 -0.382 0.000 1.051 163 V CA 2.114 64.352 62.300 -0.105 0.000 1.036 163 V CB -0.791 30.941 31.823 -0.151 0.000 0.654 163 V HN 0.684 nan 8.190 nan 0.000 0.451 164 Q N -0.392 119.254 119.800 -0.256 0.000 2.124 164 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 164 Q C 2.208 178.162 176.000 -0.076 0.000 0.977 164 Q CA 2.127 57.830 55.803 -0.166 0.000 0.850 164 Q CB -0.450 28.266 28.738 -0.036 0.000 0.901 164 Q HN 0.746 nan 8.270 nan 0.000 0.429 165 Y N 0.502 120.696 120.300 -0.176 0.000 2.114 165 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 165 Y C 2.419 178.218 175.900 -0.168 0.000 1.165 165 Y CA 2.046 60.080 58.100 -0.109 0.000 1.148 165 Y CB -0.630 37.761 38.460 -0.116 0.000 0.972 165 Y HN 0.241 nan 8.280 nan 0.000 0.504 166 C N -0.353 118.739 119.300 -0.347 0.000 2.448 166 C HA -0.086 4.374 4.460 -0.000 0.000 0.280 166 C C 2.436 177.313 174.990 -0.187 0.000 1.398 166 C CA 1.053 59.803 59.018 -0.447 0.000 1.774 166 C CB -1.649 25.653 27.740 -0.729 0.000 1.888 166 C HN 0.649 nan 8.230 nan 0.000 0.519 167 H N 0.092 119.027 119.070 -0.226 0.000 2.363 167 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 167 H C 2.357 177.398 175.328 -0.479 0.000 1.074 167 H CA 0.924 56.808 56.048 -0.273 0.000 1.354 167 H CB -0.049 29.604 29.762 -0.182 0.000 1.397 167 H HN 0.551 nan 8.280 nan 0.000 0.516 168 Q N 0.847 120.504 119.800 -0.238 0.000 2.197 168 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 168 Q C 1.225 177.063 176.000 -0.270 0.000 0.984 168 Q CA 1.360 56.995 55.803 -0.280 0.000 0.869 168 Q CB 0.098 28.747 28.738 -0.149 0.000 0.906 168 Q HN 0.449 nan 8.270 nan 0.000 0.426 169 K N -0.677 119.588 120.400 -0.225 0.000 2.410 169 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 169 K C -0.603 176.074 176.600 0.128 0.000 1.023 169 K CA -0.214 56.046 56.287 -0.044 0.000 1.149 169 K CB 0.439 32.843 32.500 -0.161 0.000 0.859 169 K HN 0.043 nan 8.250 nan 0.000 0.514 170 F N 0.649 120.577 119.950 -0.037 0.000 3.074 170 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 170 F C -0.224 175.572 175.800 -0.007 0.000 0.932 170 F CA 0.297 58.284 58.000 -0.022 0.000 0.995 170 F CB -1.806 37.177 39.000 -0.030 0.000 0.966 170 F HN 0.069 nan 8.300 nan 0.000 0.721 171 I N 0.687 121.306 120.570 0.082 0.000 2.362 171 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 171 I C -0.141 176.092 176.117 0.195 0.000 0.994 171 I CA -1.169 60.183 61.300 0.087 0.000 1.158 171 I CB 1.607 39.592 38.000 -0.024 0.000 1.315 171 I HN -0.023 nan 8.210 nan 0.000 0.451 172 V N 4.570 124.617 119.914 0.222 0.000 2.513 172 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 172 V C 0.836 177.140 176.094 0.350 0.000 1.035 172 V CA -0.178 62.323 62.300 0.336 0.000 0.889 172 V CB 1.594 33.533 31.823 0.193 0.000 0.988 172 V HN 0.798 nan 8.190 nan 0.000 0.440 173 H N 4.471 123.759 119.070 0.363 0.000 2.321 173 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 173 H C 1.595 176.964 175.328 0.069 0.000 1.087 173 H CA 2.346 58.477 56.048 0.137 0.000 1.319 173 H CB 0.306 29.960 29.762 -0.180 0.000 1.379 173 H HN 0.909 nan 8.280 nan 0.000 0.501 174 R N -0.779 119.889 120.500 0.280 0.000 3.922 174 R HA -0.199 4.141 4.340 -0.000 0.000 0.447 174 R C -0.408 176.032 176.300 0.233 0.000 1.035 174 R CA 1.223 57.476 56.100 0.255 0.000 1.289 174 R CB -1.261 29.134 30.300 0.158 0.000 1.906 174 R HN 0.385 nan 8.270 nan 0.000 0.540 175 D N -0.543 120.036 120.400 0.299 0.000 2.969 175 D HA 0.124 4.764 4.640 -0.000 0.000 0.317 175 D C -0.806 175.531 176.300 0.061 0.000 1.650 175 D CA -0.288 53.828 54.000 0.193 0.000 0.789 175 D CB 0.350 41.214 40.800 0.106 0.000 1.277 175 D HN -0.092 nan 8.370 nan 0.000 0.463 176 L N 1.975 123.126 121.223 -0.119 0.000 2.578 176 L HA 0.185 4.525 4.340 -0.000 0.000 0.279 176 L C 0.864 177.478 176.870 -0.425 0.000 1.227 176 L CA 1.116 55.712 54.840 -0.406 0.000 0.900 176 L CB -0.347 41.523 42.059 -0.315 0.000 1.144 176 L HN 0.310 nan 8.230 nan 0.000 0.496 177 K N 1.431 121.477 120.400 -0.590 0.000 2.617 177 K HA 0.685 5.005 4.320 -0.000 0.000 0.293 177 K C 0.023 176.264 176.600 -0.599 0.000 1.034 177 K CA -0.378 55.244 56.287 -1.108 0.000 0.884 177 K CB 0.819 32.835 32.500 -0.807 0.000 1.541 177 K HN 0.139 nan 8.250 nan 0.000 0.409 178 A N 0.300 122.870 122.820 -0.416 0.000 2.168 178 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 178 A C 1.080 178.695 177.584 0.052 0.000 1.152 178 A CA 1.185 53.226 52.037 0.007 0.000 0.716 178 A CB -0.657 18.521 19.000 0.297 0.000 0.794 178 A HN 0.740 nan 8.150 nan 0.000 0.465 179 E N -0.462 119.705 120.200 -0.056 0.000 2.478 179 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 179 E C 1.175 177.728 176.600 -0.078 0.000 1.045 179 E CA 0.395 56.756 56.400 -0.064 0.000 0.868 179 E CB -0.065 29.524 29.700 -0.184 0.000 0.885 179 E HN 0.743 nan 8.360 nan 0.000 0.505 180 N N -0.421 118.205 118.700 -0.124 0.000 2.250 180 N HA 0.150 4.890 4.740 -0.000 0.000 0.190 180 N C -0.483 174.948 175.510 -0.131 0.000 1.116 180 N CA -0.108 52.861 53.050 -0.135 0.000 0.881 180 N CB 0.618 38.972 38.487 -0.221 0.000 1.006 180 N HN 0.027 nan 8.380 nan 0.000 0.491 181 L N 2.749 123.908 121.223 -0.107 0.000 2.282 181 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 181 L C -0.403 176.442 176.870 -0.042 0.000 1.075 181 L CA -0.205 54.586 54.840 -0.082 0.000 0.839 181 L CB 0.585 42.606 42.059 -0.063 0.000 1.219 181 L HN -0.032 nan 8.230 nan 0.000 0.434 182 L N 3.997 125.192 121.223 -0.047 0.000 2.416 182 L HA 0.578 4.918 4.340 -0.000 0.000 0.262 182 L C -0.224 176.611 176.870 -0.059 0.000 1.093 182 L CA -0.732 54.083 54.840 -0.043 0.000 0.801 182 L CB 1.399 43.431 42.059 -0.045 0.000 1.191 182 L HN 0.443 nan 8.230 nan 0.000 0.459 183 L N 0.685 121.864 121.223 -0.075 0.000 2.362 183 L HA 0.408 4.747 4.340 -0.000 0.000 0.271 183 L C -0.512 176.302 176.870 -0.093 0.000 1.002 183 L CA -0.808 53.975 54.840 -0.094 0.000 0.818 183 L CB 1.965 43.943 42.059 -0.134 0.000 1.298 183 L HN 0.632 nan 8.230 nan 0.000 0.420 184 D N 1.785 122.143 120.400 -0.069 0.000 2.539 184 D HA 0.295 4.935 4.640 -0.000 0.000 0.280 184 D C 0.897 177.174 176.300 -0.038 0.000 1.208 184 D CA -0.188 53.782 54.000 -0.051 0.000 1.088 184 D CB 1.019 41.820 40.800 0.002 0.000 1.149 184 D HN 0.461 nan 8.370 nan 0.000 0.596 185 A N -0.780 122.038 122.820 -0.004 0.000 2.067 185 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 185 A C 1.171 178.756 177.584 0.002 0.000 1.158 185 A CA 1.171 53.214 52.037 0.010 0.000 0.661 185 A CB -0.440 18.583 19.000 0.040 0.000 0.801 185 A HN 0.549 nan 8.150 nan 0.000 0.452 186 D N -0.891 119.507 120.400 -0.004 0.000 2.388 186 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 186 D C 0.260 176.538 176.300 -0.037 0.000 1.133 186 D CA 0.000 53.992 54.000 -0.013 0.000 0.831 186 D CB 0.420 41.217 40.800 -0.005 0.000 0.962 186 D HN 0.197 nan 8.370 nan 0.000 0.502 187 M N 0.087 119.651 119.600 -0.060 0.000 2.899 187 M HA -0.195 4.285 4.480 -0.000 0.000 0.195 187 M C -0.536 175.709 176.300 -0.092 0.000 0.603 187 M CA 0.600 55.834 55.300 -0.110 0.000 0.712 187 M CB -2.087 30.439 32.600 -0.124 0.000 2.569 187 M HN 0.057 nan 8.290 nan 0.000 0.406 188 N N 1.083 119.749 118.700 -0.056 0.000 2.530 188 N HA 0.354 5.094 4.740 -0.000 0.000 0.273 188 N C 0.311 175.795 175.510 -0.044 0.000 1.173 188 N CA -0.322 52.704 53.050 -0.040 0.000 0.967 188 N CB 0.993 39.467 38.487 -0.022 0.000 1.109 188 N HN 0.215 nan 8.380 nan 0.000 0.453 189 I N 1.888 122.437 120.570 -0.036 0.000 2.588 189 I HA 0.022 4.192 4.170 -0.000 0.000 0.283 189 I C 0.506 176.614 176.117 -0.015 0.000 1.119 189 I CA 0.292 61.572 61.300 -0.034 0.000 1.419 189 I CB 0.130 38.113 38.000 -0.028 0.000 1.394 189 I HN 0.159 nan 8.210 nan 0.000 0.562 190 K N 7.729 128.118 120.400 -0.019 0.000 2.616 190 K HA 0.472 4.792 4.320 -0.000 0.000 0.241 190 K C -0.599 175.995 176.600 -0.010 0.000 0.961 190 K CA -0.581 55.708 56.287 0.003 0.000 0.942 190 K CB 1.812 34.316 32.500 0.006 0.000 1.153 190 K HN 0.416 nan 8.250 nan 0.000 0.452 191 I N 2.083 122.653 120.570 -0.001 0.000 2.588 191 I HA 0.136 4.306 4.170 -0.000 0.000 0.283 191 I C 0.648 176.768 176.117 0.006 0.000 1.119 191 I CA -0.046 61.222 61.300 -0.052 0.000 1.419 191 I CB 1.009 38.944 38.000 -0.108 0.000 1.394 191 I HN 0.504 nan 8.210 nan 0.000 0.562 192 A N 3.743 126.547 122.820 -0.026 0.000 2.330 192 A HA 0.611 4.931 4.320 -0.000 0.000 0.329 192 A C -0.068 177.560 177.584 0.074 0.000 1.135 192 A CA -0.398 51.658 52.037 0.032 0.000 0.817 192 A CB 0.780 19.787 19.000 0.011 0.000 1.269 192 A HN 0.825 nan 8.150 nan 0.000 0.469 193 D N -0.779 119.657 120.400 0.060 0.000 3.051 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.218 193 D C 0.227 176.409 176.300 -0.196 0.000 1.129 193 D CA 1.286 55.264 54.000 -0.036 0.000 0.868 193 D CB -1.872 38.886 40.800 -0.072 0.000 1.100 193 D HN 0.532 nan 8.370 nan 0.000 0.429 194 F N 0.186 120.108 119.950 -0.047 0.000 2.259 194 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 194 F C 2.308 178.045 175.800 -0.105 0.000 1.088 194 F CA 1.246 59.178 58.000 -0.113 0.000 1.358 194 F CB 0.361 39.398 39.000 0.061 0.000 1.040 194 F HN 0.206 nan 8.300 nan 0.000 0.505 195 G N -0.770 108.131 108.800 0.168 0.000 2.601 195 G HA2 0.053 4.013 3.960 -0.000 0.000 0.214 195 G HA3 0.053 4.013 3.960 -0.000 0.000 0.214 195 G C -0.613 174.357 174.900 0.117 0.000 2.067 195 G CA -0.243 44.935 45.100 0.130 0.000 0.774 195 G HN 0.054 nan 8.290 nan 0.000 0.729 196 F N 1.348 121.312 119.950 0.023 0.000 2.371 196 F HA 0.657 5.184 4.527 -0.000 0.000 0.329 196 F C 0.248 176.056 175.800 0.012 0.000 1.107 196 F CA -0.855 57.167 58.000 0.036 0.000 1.137 196 F CB 2.004 41.034 39.000 0.049 0.000 1.214 196 F HN 0.192 nan 8.300 nan 0.000 0.536 197 S N 3.617 118.709 115.700 -1.014 0.000 2.438 197 S HA 0.287 4.757 4.470 -0.000 0.000 0.316 197 S C 0.120 174.388 174.600 -0.554 0.000 1.084 197 S CA -0.678 57.179 58.200 -0.573 0.000 1.107 197 S CB 0.082 63.049 63.200 -0.388 0.000 0.981 197 S HN 0.801 nan 8.310 nan 0.000 0.466 198 N N 3.224 121.834 118.700 -0.151 0.000 2.501 198 N HA 0.063 4.803 4.740 -0.000 0.000 0.195 198 N C 1.206 176.668 175.510 -0.081 0.000 1.213 198 N CA 0.121 53.165 53.050 -0.009 0.000 0.864 198 N CB 0.293 38.821 38.487 0.067 0.000 0.999 198 N HN 0.729 nan 8.380 nan 0.000 0.454 199 E N -0.118 119.986 120.200 -0.160 0.000 2.406 199 E HA 0.032 4.382 4.350 -0.000 0.000 0.204 199 E C -0.324 176.148 176.600 -0.212 0.000 0.820 199 E CA -0.262 56.043 56.400 -0.158 0.000 1.136 199 E CB 0.273 29.889 29.700 -0.140 0.000 1.129 199 E HN 0.205 nan 8.360 nan 0.000 0.530 200 F N 2.909 122.602 119.950 -0.428 0.000 2.512 200 F HA 0.201 4.728 4.527 -0.000 0.000 0.350 200 F C -0.130 175.347 175.800 -0.539 0.000 1.212 200 F CA 0.270 57.967 58.000 -0.505 0.000 1.099 200 F CB 0.607 39.259 39.000 -0.580 0.000 1.238 200 F HN -0.288 nan 8.300 nan 0.000 0.600 201 T N 6.833 120.943 114.554 -0.739 0.000 2.794 201 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 201 T C 0.143 174.315 174.700 -0.880 0.000 0.949 201 T CA -0.416 61.277 62.100 -0.678 0.000 1.101 201 T CB -0.176 68.525 68.868 -0.279 0.000 0.905 201 T HN 0.390 nan 8.240 nan 0.000 0.516 202 F N 4.714 124.121 119.950 -0.904 0.000 2.514 202 F HA 0.191 4.718 4.527 -0.000 0.000 0.319 202 F C 1.931 177.625 175.800 -0.175 0.000 1.282 202 F CA 0.678 58.258 58.000 -0.700 0.000 1.052 202 F CB -0.875 37.944 39.000 -0.302 0.000 1.479 202 F HN 0.949 nan 8.300 nan 0.000 0.659 203 G N 1.306 110.147 108.800 0.068 0.000 2.216 203 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.269 203 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.269 203 G C 1.408 176.340 174.900 0.052 0.000 0.981 203 G CA 0.833 46.010 45.100 0.129 0.000 0.658 203 G HN 0.526 nan 8.290 nan 0.000 0.539 204 N N 0.274 118.977 118.700 0.004 0.000 2.124 204 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 204 N C 1.794 177.295 175.510 -0.015 0.000 1.045 204 N CA 1.276 54.324 53.050 -0.003 0.000 0.846 204 N CB -0.170 38.308 38.487 -0.014 0.000 1.020 204 N HN 0.398 nan 8.380 nan 0.000 0.432 205 K N 0.920 121.295 120.400 -0.043 0.000 2.851 205 K HA 0.327 4.647 4.320 -0.000 0.000 0.321 205 K C 0.636 177.215 176.600 -0.035 0.000 0.977 205 K CA -0.248 56.013 56.287 -0.042 0.000 1.366 205 K CB -0.480 31.983 32.500 -0.062 0.000 1.524 205 K HN -0.003 nan 8.250 nan 0.000 0.683 206 L N 2.521 123.716 121.223 -0.046 0.000 3.030 206 L HA 0.168 4.508 4.340 -0.000 0.000 0.252 206 L C -0.710 176.119 176.870 -0.069 0.000 1.316 206 L CA -0.512 54.310 54.840 -0.031 0.000 0.975 206 L CB 0.325 42.375 42.059 -0.015 0.000 1.357 206 L HN 0.245 nan 8.230 nan 0.000 0.534 207 D N 1.223 121.536 120.400 -0.144 0.000 2.601 207 D HA -0.108 4.532 4.640 -0.000 0.000 0.229 207 D C 0.912 177.056 176.300 -0.261 0.000 1.140 207 D CA 0.764 54.573 54.000 -0.317 0.000 0.862 207 D CB 1.311 41.748 40.800 -0.605 0.000 1.192 207 D HN 0.421 nan 8.370 nan 0.000 0.480 208 E N 0.071 120.125 120.200 -0.242 0.000 2.389 208 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 208 E C 0.103 176.786 176.600 0.137 0.000 0.978 208 E CA -0.197 56.192 56.400 -0.019 0.000 0.912 208 E CB 0.212 29.899 29.700 -0.021 0.000 0.907 208 E HN 0.411 nan 8.360 nan 0.000 0.494 209 F N -0.458 119.469 119.950 -0.037 0.000 3.018 209 F HA -0.259 4.268 4.527 -0.000 0.000 0.287 209 F C 0.207 175.982 175.800 -0.042 0.000 0.813 209 F CA -0.195 57.779 58.000 -0.042 0.000 1.209 209 F CB -2.707 36.270 39.000 -0.037 0.000 1.321 209 F HN 0.060 nan 8.300 nan 0.000 0.477 210 C N 1.707 121.037 119.300 0.051 0.000 2.437 210 C HA 0.316 4.776 4.460 -0.000 0.000 0.399 210 C C 1.936 176.915 174.990 -0.018 0.000 1.478 210 C CA 1.196 60.210 59.018 -0.006 0.000 1.538 210 C CB -0.136 27.550 27.740 -0.091 0.000 2.506 210 C HN 1.338 nan 8.230 nan 0.000 0.603 211 G N 3.519 112.331 108.800 0.020 0.000 2.184 211 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 211 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 211 G C 1.128 176.156 174.900 0.213 0.000 0.975 211 G CA 0.716 45.872 45.100 0.093 0.000 0.642 211 G HN 0.712 nan 8.290 nan 0.000 0.536 212 S N 1.191 116.990 115.700 0.164 0.000 2.357 212 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 212 S C 0.440 175.187 174.600 0.244 0.000 1.031 212 S CA 1.755 60.064 58.200 0.181 0.000 0.982 212 S CB -0.572 62.708 63.200 0.134 0.000 0.853 212 S HN 0.500 nan 8.310 nan 0.000 0.458 213 P HA -0.076 nan 4.420 nan 0.000 0.214 213 P C -1.593 175.873 177.300 0.277 0.000 1.163 213 P CA 1.744 64.969 63.100 0.209 0.000 0.889 213 P CB -1.159 30.644 31.700 0.172 0.000 0.790 214 P HA -0.124 nan 4.420 nan 0.000 0.225 214 P C 0.631 177.988 177.300 0.095 0.000 1.148 214 P CA 1.324 64.488 63.100 0.107 0.000 0.779 214 P CB -0.552 31.102 31.700 -0.077 0.000 0.780 215 Y N -1.343 119.115 120.300 0.263 0.000 2.458 215 Y HA 0.418 4.968 4.550 -0.000 0.000 0.256 215 Y C 1.283 177.445 175.900 0.438 0.000 1.159 215 Y CA -0.677 57.609 58.100 0.310 0.000 1.261 215 Y CB -0.575 38.000 38.460 0.192 0.000 1.119 215 Y HN -0.197 nan 8.280 nan 0.000 0.524 216 A N 1.477 124.590 122.820 0.488 0.000 2.492 216 A HA 0.538 4.858 4.320 -0.000 0.000 0.254 216 A C 0.775 178.500 177.584 0.235 0.000 1.091 216 A CA -0.074 52.191 52.037 0.381 0.000 0.768 216 A CB -0.359 18.748 19.000 0.179 0.000 1.028 216 A HN 0.362 nan 8.150 nan 0.000 0.498 217 A N 4.609 127.452 122.820 0.037 0.000 2.507 217 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 217 A C -1.079 176.193 177.584 -0.520 0.000 1.070 217 A CA -0.528 51.016 52.037 -0.822 0.000 0.768 217 A CB -0.352 18.330 19.000 -0.529 0.000 1.011 217 A HN 0.638 nan 8.150 nan 0.000 0.502 218 P HA -0.144 nan 4.420 nan 0.000 0.218 218 P C 0.909 178.137 177.300 -0.119 0.000 1.148 218 P CA 1.513 64.384 63.100 -0.381 0.000 0.822 218 P CB 0.086 31.482 31.700 -0.506 0.000 0.784 219 E N -0.456 119.643 120.200 -0.168 0.000 2.108 219 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 219 E C 1.857 178.485 176.600 0.047 0.000 1.022 219 E CA 1.172 57.539 56.400 -0.056 0.000 0.823 219 E CB -1.305 28.331 29.700 -0.107 0.000 0.744 219 E HN 0.140 nan 8.360 nan 0.000 0.456 220 L N -0.321 120.975 121.223 0.123 0.000 2.013 220 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 220 L C 1.684 178.366 176.870 -0.315 0.000 1.073 220 L CA 1.727 56.469 54.840 -0.163 0.000 0.753 220 L CB -0.297 41.425 42.059 -0.562 0.000 0.890 220 L HN 0.126 nan 8.230 nan 0.000 0.432 221 F N -1.100 118.803 119.950 -0.079 0.000 2.816 221 F HA 0.037 4.564 4.527 -0.000 0.000 0.302 221 F C 1.998 177.753 175.800 -0.076 0.000 1.178 221 F CA 0.333 58.281 58.000 -0.088 0.000 1.421 221 F CB -0.328 38.611 39.000 -0.101 0.000 1.114 221 F HN 0.242 nan 8.300 nan 0.000 0.573 222 Q N -0.658 119.174 119.800 0.054 0.000 2.189 222 Q HA 0.263 4.603 4.340 -0.000 0.000 0.223 222 Q C 1.552 177.548 176.000 -0.007 0.000 0.828 222 Q CA 0.402 56.216 55.803 0.019 0.000 0.967 222 Q CB 1.101 29.839 28.738 -0.001 0.000 1.139 222 Q HN 0.374 nan 8.270 nan 0.000 0.497 223 G N 1.551 110.338 108.800 -0.023 0.000 2.143 223 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 223 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 223 G C 0.070 174.958 174.900 -0.020 0.000 0.991 223 G CA 0.094 45.176 45.100 -0.030 0.000 0.689 223 G HN 0.021 nan 8.290 nan 0.000 0.522 224 K N 0.206 120.598 120.400 -0.013 0.000 2.109 224 K HA 0.378 4.698 4.320 -0.000 0.000 0.243 224 K C 0.742 177.344 176.600 0.005 0.000 1.006 224 K CA -0.676 55.603 56.287 -0.012 0.000 0.917 224 K CB 0.624 33.108 32.500 -0.026 0.000 1.081 224 K HN 0.118 nan 8.250 nan 0.000 0.468 225 K N 1.647 122.045 120.400 -0.004 0.000 2.447 225 K HA -0.064 4.256 4.320 -0.000 0.000 0.281 225 K C -0.126 176.486 176.600 0.020 0.000 1.031 225 K CA 0.385 56.678 56.287 0.009 0.000 1.019 225 K CB 0.026 32.520 32.500 -0.010 0.000 0.918 225 K HN 0.491 nan 8.250 nan 0.000 0.476 226 Y N 3.513 123.775 120.300 -0.064 0.000 2.783 226 Y HA 0.050 4.600 4.550 -0.000 0.000 0.382 226 Y C 0.477 176.354 175.900 -0.039 0.000 1.076 226 Y CA 0.020 58.081 58.100 -0.065 0.000 1.530 226 Y CB -0.017 38.387 38.460 -0.093 0.000 1.546 226 Y HN 0.636 nan 8.280 nan 0.000 0.537 227 D N -0.144 120.246 120.400 -0.017 0.000 2.615 227 D HA 0.135 4.775 4.640 -0.000 0.000 0.259 227 D C 1.211 177.501 176.300 -0.017 0.000 0.999 227 D CA 0.668 54.675 54.000 0.012 0.000 0.938 227 D CB 0.209 41.012 40.800 0.005 0.000 1.121 227 D HN 0.482 nan 8.370 nan 0.000 0.487 228 G N 0.973 109.735 108.800 -0.064 0.000 2.580 228 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 228 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 228 G C -1.826 173.006 174.900 -0.114 0.000 1.212 228 G CA -0.708 44.351 45.100 -0.069 0.000 0.939 228 G HN -0.066 nan 8.290 nan 0.000 0.513 229 P HA -0.109 nan 4.420 nan 0.000 0.218 229 P C 1.858 179.090 177.300 -0.115 0.000 1.148 229 P CA 1.396 64.243 63.100 -0.422 0.000 0.822 229 P CB 0.131 31.357 31.700 -0.791 0.000 0.784 230 E N -0.068 120.090 120.200 -0.071 0.000 2.187 230 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 230 E C 1.890 178.520 176.600 0.049 0.000 1.004 230 E CA 1.291 57.700 56.400 0.016 0.000 0.813 230 E CB -1.589 28.102 29.700 -0.016 0.000 0.736 230 E HN 0.105 nan 8.360 nan 0.000 0.468 231 V N 2.448 122.322 119.914 -0.067 0.000 2.295 231 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 231 V C 2.001 178.179 176.094 0.140 0.000 1.049 231 V CA 2.384 64.606 62.300 -0.131 0.000 1.024 231 V CB -0.552 31.008 31.823 -0.439 0.000 0.648 231 V HN 0.178 nan 8.190 nan 0.000 0.447 232 D N -0.302 120.218 120.400 0.200 0.000 2.123 232 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 232 D C 2.153 178.639 176.300 0.310 0.000 0.992 232 D CA 1.378 55.548 54.000 0.285 0.000 0.833 232 D CB -0.378 40.666 40.800 0.405 0.000 0.954 232 D HN 0.318 nan 8.370 nan 0.000 0.455 233 V N 1.016 121.143 119.914 0.354 0.000 2.287 233 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 233 V C 2.221 178.621 176.094 0.510 0.000 1.053 233 V CA 1.608 64.181 62.300 0.456 0.000 1.027 233 V CB -0.576 31.459 31.823 0.352 0.000 0.646 233 V HN 0.414 nan 8.190 nan 0.000 0.447 234 W N 1.124 122.563 121.300 0.232 0.000 2.335 234 W HA -0.223 4.437 4.660 -0.000 0.000 0.311 234 W C 2.522 179.144 176.519 0.172 0.000 1.213 234 W CA 2.197 59.660 57.345 0.196 0.000 1.274 234 W CB -0.542 28.992 29.460 0.123 0.000 1.148 234 W HN 0.351 nan 8.180 nan 0.000 0.498 235 S N 1.561 117.522 115.700 0.436 0.000 2.370 235 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 235 S C 1.989 176.668 174.600 0.132 0.000 1.033 235 S CA 1.735 60.138 58.200 0.338 0.000 1.011 235 S CB -0.840 62.548 63.200 0.314 0.000 0.852 235 S HN 0.281 nan 8.310 nan 0.000 0.457 236 L N 1.076 122.330 121.223 0.051 0.000 2.079 236 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 236 L C 2.756 179.354 176.870 -0.453 0.000 1.081 236 L CA 1.256 56.013 54.840 -0.138 0.000 0.752 236 L CB -1.182 40.782 42.059 -0.157 0.000 0.896 236 L HN 0.443 nan 8.230 nan 0.000 0.433 237 G N -0.377 108.107 108.800 -0.526 0.000 2.459 237 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 237 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 237 G C 1.571 176.173 174.900 -0.497 0.000 1.183 237 G CA 1.019 45.773 45.100 -0.578 0.000 0.776 237 G HN 0.205 nan 8.290 nan 0.000 0.552 238 V N 1.194 120.858 119.914 -0.418 0.000 2.287 238 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 238 V C 2.793 178.810 176.094 -0.127 0.000 1.053 238 V CA 1.815 63.919 62.300 -0.326 0.000 1.027 238 V CB -0.512 31.183 31.823 -0.214 0.000 0.646 238 V HN 0.390 nan 8.190 nan 0.000 0.447 239 I N -0.534 120.070 120.570 0.057 0.000 2.163 239 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 239 I C 2.409 178.486 176.117 -0.067 0.000 1.085 239 I CA 1.534 62.920 61.300 0.144 0.000 1.347 239 I CB -0.411 37.686 38.000 0.161 0.000 1.044 239 I HN 0.328 nan 8.210 nan 0.000 0.408 240 L N 0.264 121.291 121.223 -0.328 0.000 1.989 240 L HA -0.301 4.039 4.340 -0.000 0.000 0.211 240 L C 2.481 179.083 176.870 -0.448 0.000 1.071 240 L CA 2.045 56.445 54.840 -0.734 0.000 0.749 240 L CB -1.173 40.146 42.059 -1.233 0.000 0.890 240 L HN 0.272 nan 8.230 nan 0.000 0.431 241 Y N 0.316 120.321 120.300 -0.492 0.000 2.207 241 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 241 Y C 2.772 178.501 175.900 -0.284 0.000 1.156 241 Y CA 2.506 60.355 58.100 -0.418 0.000 1.182 241 Y CB -0.612 37.543 38.460 -0.507 0.000 0.979 241 Y HN 0.516 nan 8.280 nan 0.000 0.521 242 T N -1.582 112.972 114.554 -0.001 0.000 2.985 242 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 242 T C 1.972 176.654 174.700 -0.030 0.000 1.076 242 T CA 1.193 63.302 62.100 0.015 0.000 1.135 242 T CB -0.666 68.247 68.868 0.075 0.000 0.890 242 T HN 0.403 nan 8.240 nan 0.000 0.480 243 L N 1.250 122.446 121.223 -0.046 0.000 2.012 243 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 243 L C 2.933 179.770 176.870 -0.055 0.000 1.073 243 L CA 1.833 56.658 54.840 -0.024 0.000 0.748 243 L CB -0.672 41.371 42.059 -0.028 0.000 0.891 243 L HN 0.383 nan 8.230 nan 0.000 0.431 244 V N -2.767 117.055 119.914 -0.154 0.000 3.506 244 V HA 0.015 4.135 4.120 -0.000 0.000 0.263 244 V C 1.882 177.910 176.094 -0.109 0.000 1.203 244 V CA 1.322 63.550 62.300 -0.120 0.000 1.133 244 V CB 0.461 32.191 31.823 -0.155 0.000 0.802 244 V HN 0.516 nan 8.190 nan 0.000 0.459 245 S N -1.197 114.370 115.700 -0.221 0.000 2.604 245 S HA 0.387 4.856 4.470 -0.000 0.000 0.235 245 S C 1.693 176.250 174.600 -0.072 0.000 1.043 245 S CA 0.745 58.851 58.200 -0.155 0.000 0.997 245 S CB 0.539 63.426 63.200 -0.521 0.000 0.956 245 S HN 1.803 nan 8.310 nan 0.000 0.535 246 G N 1.490 110.247 108.800 -0.072 0.000 2.179 246 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.257 246 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.257 246 G C 0.112 174.998 174.900 -0.023 0.000 1.010 246 G CA 0.629 45.704 45.100 -0.042 0.000 0.736 246 G HN 1.744 nan 8.290 nan 0.000 0.513 247 S N -1.876 113.824 115.700 -0.000 0.000 2.656 247 S HA 0.801 5.270 4.470 -0.000 0.000 0.273 247 S C -0.463 174.194 174.600 0.096 0.000 1.168 247 S CA -1.105 57.121 58.200 0.042 0.000 0.817 247 S CB 1.841 65.071 63.200 0.050 0.000 1.146 247 S HN 0.749 nan 8.310 nan 0.000 0.475 248 L N 1.197 122.434 121.223 0.024 0.000 2.375 248 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 248 L C -1.656 175.026 176.870 -0.313 0.000 1.107 248 L CA -2.063 52.703 54.840 -0.123 0.000 0.806 248 L CB 0.831 42.806 42.059 -0.139 0.000 1.146 248 L HN 0.540 nan 8.230 nan 0.000 0.447 249 P HA 0.008 nan 4.420 nan 0.000 0.221 249 P C -0.511 176.134 177.300 -1.093 0.000 1.155 249 P CA 0.930 63.151 63.100 -1.464 0.000 0.812 249 P CB 0.272 30.586 31.700 -2.310 0.000 0.801 250 F N -0.173 119.637 119.950 -0.234 0.000 2.427 250 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 250 F C 0.644 176.395 175.800 -0.082 0.000 1.125 250 F CA -1.011 56.925 58.000 -0.107 0.000 0.989 250 F CB 0.871 39.840 39.000 -0.052 0.000 1.165 250 F HN -0.225 nan 8.300 nan 0.000 0.442 251 D N 0.819 121.265 120.400 0.077 0.000 2.602 251 D HA 0.799 5.439 4.640 -0.000 0.000 0.228 251 D C -0.096 176.230 176.300 0.042 0.000 1.202 251 D CA -0.130 53.897 54.000 0.045 0.000 1.084 251 D CB 1.956 42.770 40.800 0.023 0.000 1.204 251 D HN 0.774 nan 8.370 nan 0.000 0.629 252 G N -0.009 108.810 108.800 0.030 0.000 2.453 252 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.665 252 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.665 252 G C -0.218 174.695 174.900 0.022 0.000 1.411 252 G CA 0.037 45.149 45.100 0.020 0.000 0.889 252 G HN 0.362 nan 8.290 nan 0.000 0.651 253 Q N -0.186 119.625 119.800 0.017 0.000 2.472 253 Q HA 0.048 4.388 4.340 -0.000 0.000 0.208 253 Q C 0.860 176.872 176.000 0.020 0.000 0.958 253 Q CA 1.513 57.328 55.803 0.020 0.000 0.932 253 Q CB -0.099 28.649 28.738 0.016 0.000 1.007 253 Q HN 0.791 nan 8.270 nan 0.000 0.508 254 N N -3.202 115.508 118.700 0.016 0.000 3.185 254 N HA 0.045 4.785 4.740 -0.000 0.000 0.238 254 N C -0.152 175.364 175.510 0.011 0.000 1.451 254 N CA -0.641 52.420 53.050 0.017 0.000 0.888 254 N CB 0.001 38.496 38.487 0.013 0.000 1.413 254 N HN -0.098 nan 8.380 nan 0.000 0.511 255 L N -0.791 120.444 121.223 0.020 0.000 2.127 255 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 255 L C 2.314 179.169 176.870 -0.025 0.000 1.089 255 L CA 1.789 56.644 54.840 0.025 0.000 0.757 255 L CB -0.506 41.596 42.059 0.070 0.000 0.899 255 L HN 0.758 nan 8.230 nan 0.000 0.434 256 K N 0.965 121.353 120.400 -0.020 0.000 2.009 256 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 256 K C 1.776 178.333 176.600 -0.072 0.000 1.049 256 K CA 1.838 58.099 56.287 -0.042 0.000 0.929 256 K CB -0.289 32.199 32.500 -0.021 0.000 0.714 256 K HN 0.280 nan 8.250 nan 0.000 0.440 257 E N -0.086 120.086 120.200 -0.047 0.000 2.106 257 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 257 E C 1.928 178.487 176.600 -0.068 0.000 0.984 257 E CA 1.038 57.411 56.400 -0.044 0.000 0.806 257 E CB -0.199 29.491 29.700 -0.016 0.000 0.750 257 E HN 0.266 nan 8.360 nan 0.000 0.458 258 L N 1.414 122.590 121.223 -0.078 0.000 2.046 258 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 258 L C 2.338 179.046 176.870 -0.271 0.000 1.077 258 L CA 1.776 56.553 54.840 -0.104 0.000 0.747 258 L CB -0.304 41.719 42.059 -0.060 0.000 0.896 258 L HN -0.073 nan 8.230 nan 0.000 0.432 259 R N -0.562 119.686 120.500 -0.420 0.000 2.091 259 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 259 R C 2.227 178.291 176.300 -0.395 0.000 1.136 259 R CA 1.857 57.547 56.100 -0.684 0.000 0.959 259 R CB -0.206 29.723 30.300 -0.618 0.000 0.856 259 R HN 0.538 nan 8.270 nan 0.000 0.437 260 E N -0.366 119.701 120.200 -0.223 0.000 2.038 260 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 260 E C 2.188 178.716 176.600 -0.120 0.000 1.000 260 E CA 1.223 57.540 56.400 -0.138 0.000 0.803 260 E CB 0.070 29.724 29.700 -0.077 0.000 0.750 260 E HN 0.209 nan 8.360 nan 0.000 0.448 261 R N 0.279 120.731 120.500 -0.079 0.000 2.083 261 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 261 R C 2.421 178.633 176.300 -0.147 0.000 1.137 261 R CA 0.953 57.064 56.100 0.018 0.000 0.951 261 R CB -1.141 29.249 30.300 0.150 0.000 0.851 261 R HN 0.171 nan 8.270 nan 0.000 0.434 262 V N 1.853 121.554 119.914 -0.355 0.000 2.261 262 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 262 V C 2.593 178.432 176.094 -0.425 0.000 1.047 262 V CA 1.674 63.592 62.300 -0.637 0.000 1.015 262 V CB -0.555 30.959 31.823 -0.514 0.000 0.642 262 V HN 0.200 nan 8.190 nan 0.000 0.446 263 L N -0.507 120.533 121.223 -0.305 0.000 2.083 263 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 263 L C 2.749 179.553 176.870 -0.111 0.000 1.083 263 L CA 1.742 56.464 54.840 -0.196 0.000 0.752 263 L CB -0.599 41.367 42.059 -0.154 0.000 0.899 263 L HN 0.280 nan 8.230 nan 0.000 0.433 264 R N 0.287 120.739 120.500 -0.080 0.000 2.073 264 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 264 R C 1.442 177.772 176.300 0.051 0.000 1.134 264 R CA 1.369 57.463 56.100 -0.010 0.000 0.952 264 R CB -0.139 30.166 30.300 0.007 0.000 0.850 264 R HN 0.442 nan 8.270 nan 0.000 0.433 265 G N 0.515 109.368 108.800 0.088 0.000 2.141 265 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 265 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 265 G C -0.552 174.607 174.900 0.433 0.000 0.982 265 G CA 0.122 45.390 45.100 0.281 0.000 0.662 265 G HN 0.214 nan 8.290 nan 0.000 0.527 266 K N 0.195 120.785 120.400 0.318 0.000 2.156 266 K HA 0.646 4.966 4.320 -0.000 0.000 0.271 266 K C -0.266 176.473 176.600 0.232 0.000 0.995 266 K CA -0.515 55.854 56.287 0.136 0.000 0.890 266 K CB 1.287 33.808 32.500 0.036 0.000 1.073 266 K HN 0.650 nan 8.250 nan 0.000 0.454 267 Y N -1.514 118.780 120.300 -0.010 0.000 2.504 267 Y HA 0.458 5.007 4.550 -0.000 0.000 0.344 267 Y C -0.291 175.543 175.900 -0.111 0.000 1.023 267 Y CA -1.610 56.369 58.100 -0.201 0.000 1.020 267 Y CB 0.974 39.080 38.460 -0.589 0.000 1.282 267 Y HN 0.503 nan 8.280 nan 0.000 0.454 268 R N 4.210 124.733 120.500 0.038 0.000 2.389 268 R HA 0.500 4.840 4.340 -0.000 0.000 0.295 268 R C -0.251 176.126 176.300 0.128 0.000 1.075 268 R CA -0.600 55.525 56.100 0.040 0.000 1.005 268 R CB 0.963 31.288 30.300 0.042 0.000 0.987 268 R HN 0.853 nan 8.270 nan 0.000 0.452 269 I N 0.818 121.406 120.570 0.031 0.000 2.312 269 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 269 I C -2.427 173.594 176.117 -0.161 0.000 1.031 269 I CA -2.769 58.513 61.300 -0.030 0.000 1.293 269 I CB 0.395 38.370 38.000 -0.042 0.000 1.403 269 I HN 0.516 nan 8.210 nan 0.000 0.484 270 P HA 0.209 nan 4.420 nan 0.000 0.271 270 P C 0.617 177.575 177.300 -0.571 0.000 1.233 270 P CA -0.184 62.505 63.100 -0.686 0.000 0.789 270 P CB 0.306 31.139 31.700 -1.446 0.000 0.951 271 F N -0.421 119.397 119.950 -0.221 0.000 2.171 271 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 271 F C 1.971 177.731 175.800 -0.066 0.000 1.090 271 F CA 0.718 58.665 58.000 -0.088 0.000 1.293 271 F CB -1.901 37.103 39.000 0.007 0.000 1.013 271 F HN 0.330 nan 8.300 nan 0.000 0.486 272 Y N 0.153 120.265 120.300 -0.313 0.000 2.546 272 Y HA 0.259 4.809 4.550 -0.000 0.000 0.287 272 Y C 1.120 176.939 175.900 -0.135 0.000 1.158 272 Y CA -1.131 56.872 58.100 -0.162 0.000 1.307 272 Y CB -0.968 37.362 38.460 -0.216 0.000 1.036 272 Y HN 0.164 nan 8.280 nan 0.000 0.532 273 M N 2.814 122.148 119.600 -0.444 0.000 2.217 273 M HA 0.175 4.655 4.480 -0.000 0.000 0.352 273 M C 0.584 176.829 176.300 -0.091 0.000 1.376 273 M CA -0.160 54.975 55.300 -0.276 0.000 1.107 273 M CB 0.527 32.886 32.600 -0.401 0.000 1.723 273 M HN 0.435 nan 8.290 nan 0.000 0.461 274 S N 3.401 119.105 115.700 0.008 0.000 2.572 274 S HA 0.031 4.501 4.470 -0.000 0.000 0.267 274 S C 0.798 175.419 174.600 0.035 0.000 1.361 274 S CA 0.118 58.360 58.200 0.070 0.000 1.009 274 S CB 0.937 64.248 63.200 0.184 0.000 0.888 274 S HN 0.839 nan 8.310 nan 0.000 0.553 275 T N 1.149 115.738 114.554 0.058 0.000 2.896 275 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 275 T C 1.232 175.967 174.700 0.059 0.000 1.050 275 T CA 1.285 63.410 62.100 0.041 0.000 1.140 275 T CB -0.549 68.346 68.868 0.044 0.000 0.877 275 T HN 0.677 nan 8.240 nan 0.000 0.457 276 D N 0.641 121.120 120.400 0.132 0.000 2.144 276 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 276 D C 2.311 178.667 176.300 0.094 0.000 0.984 276 D CA 0.773 54.891 54.000 0.197 0.000 0.834 276 D CB -0.459 40.549 40.800 0.347 0.000 0.955 276 D HN 0.359 nan 8.370 nan 0.000 0.465 277 C N 1.328 120.601 119.300 -0.045 0.000 2.436 277 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 277 C C 2.674 177.489 174.990 -0.292 0.000 1.241 277 C CA 1.183 59.879 59.018 -0.536 0.000 1.721 277 C CB -0.941 26.487 27.740 -0.520 0.000 2.043 277 C HN 0.370 nan 8.230 nan 0.000 0.472 278 E N 0.236 120.355 120.200 -0.136 0.000 2.130 278 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 278 E C 1.686 178.281 176.600 -0.007 0.000 0.998 278 E CA 1.747 58.118 56.400 -0.050 0.000 0.806 278 E CB -0.190 29.496 29.700 -0.023 0.000 0.738 278 E HN 0.675 nan 8.360 nan 0.000 0.459 279 N N 0.630 119.328 118.700 -0.004 0.000 2.270 279 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 279 N C 1.951 177.477 175.510 0.027 0.000 1.016 279 N CA 0.541 53.606 53.050 0.025 0.000 0.870 279 N CB -0.254 38.258 38.487 0.042 0.000 0.979 279 N HN 0.275 nan 8.380 nan 0.000 0.431 280 L N 0.965 122.185 121.223 -0.005 0.000 2.056 280 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 280 L C 2.010 178.944 176.870 0.106 0.000 1.078 280 L CA 0.882 55.741 54.840 0.032 0.000 0.749 280 L CB -0.240 41.795 42.059 -0.041 0.000 0.901 280 L HN 0.090 nan 8.230 nan 0.000 0.433 281 L N -0.134 121.100 121.223 0.018 0.000 2.079 281 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 281 L C 2.580 179.531 176.870 0.135 0.000 1.081 281 L CA 1.381 56.256 54.840 0.057 0.000 0.752 281 L CB -0.550 41.483 42.059 -0.044 0.000 0.896 281 L HN 0.219 nan 8.230 nan 0.000 0.433 282 K N 0.317 120.792 120.400 0.124 0.000 2.281 282 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 282 K C 1.785 178.431 176.600 0.078 0.000 1.046 282 K CA 1.108 57.468 56.287 0.122 0.000 0.938 282 K CB -0.043 32.506 32.500 0.083 0.000 0.737 282 K HN 0.451 nan 8.250 nan 0.000 0.458 283 K N -0.870 119.545 120.400 0.024 0.000 2.356 283 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 283 K C 1.474 177.978 176.600 -0.160 0.000 1.037 283 K CA 0.488 56.721 56.287 -0.090 0.000 1.014 283 K CB 0.185 32.570 32.500 -0.192 0.000 0.815 283 K HN 0.001 nan 8.250 nan 0.000 0.507 284 F N 0.939 120.903 119.950 0.024 0.000 2.315 284 F HA 0.140 4.667 4.527 -0.000 0.000 0.284 284 F C 1.209 177.004 175.800 -0.007 0.000 1.049 284 F CA 0.248 58.255 58.000 0.012 0.000 1.323 284 F CB 0.087 39.056 39.000 -0.052 0.000 1.113 284 F HN -0.212 nan 8.300 nan 0.000 0.544 285 L N 2.043 123.319 121.223 0.089 0.000 2.727 285 L HA 0.206 4.546 4.340 -0.000 0.000 0.237 285 L C -0.661 176.371 176.870 0.269 0.000 1.370 285 L CA 0.026 54.805 54.840 -0.102 0.000 1.248 285 L CB -0.976 40.856 42.059 -0.379 0.000 1.556 285 L HN 0.073 nan 8.230 nan 0.000 0.420 286 I N 0.398 121.184 120.570 0.358 0.000 2.315 286 I HA 0.057 4.226 4.170 -0.000 0.000 0.291 286 I C 1.256 177.603 176.117 0.383 0.000 1.006 286 I CA -0.420 61.068 61.300 0.313 0.000 1.265 286 I CB 1.963 40.079 38.000 0.193 0.000 1.387 286 I HN 0.367 nan 8.210 nan 0.000 0.475 287 L N 4.801 126.199 121.223 0.292 0.000 2.127 287 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 287 L C 1.198 178.084 176.870 0.027 0.000 1.089 287 L CA 1.253 56.169 54.840 0.127 0.000 0.757 287 L CB -0.399 41.703 42.059 0.072 0.000 0.899 287 L HN 0.657 nan 8.230 nan 0.000 0.434 288 N N -0.036 118.698 118.700 0.056 0.000 2.420 288 N HA 0.095 4.835 4.740 -0.000 0.000 0.249 288 N C -1.829 173.696 175.510 0.024 0.000 1.033 288 N CA -1.550 51.511 53.050 0.019 0.000 0.944 288 N CB 1.492 39.992 38.487 0.021 0.000 1.113 288 N HN -0.215 nan 8.380 nan 0.000 0.502 289 P HA -0.274 nan 4.420 nan 0.000 0.219 289 P C 1.093 178.395 177.300 0.004 0.000 1.158 289 P CA 1.692 64.782 63.100 -0.016 0.000 0.895 289 P CB 0.127 31.793 31.700 -0.057 0.000 0.792 290 S N -1.094 114.606 115.700 -0.000 0.000 2.428 290 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 290 S C 1.540 176.148 174.600 0.013 0.000 1.014 290 S CA 0.845 59.047 58.200 0.003 0.000 0.957 290 S CB -0.752 62.447 63.200 -0.001 0.000 0.784 290 S HN 0.271 nan 8.310 nan 0.000 0.499 291 K N 0.896 121.310 120.400 0.024 0.000 2.426 291 K HA 0.160 4.480 4.320 -0.000 0.000 0.193 291 K C 0.363 176.985 176.600 0.036 0.000 1.028 291 K CA -0.016 56.288 56.287 0.028 0.000 1.047 291 K CB 0.117 32.638 32.500 0.034 0.000 0.821 291 K HN 0.335 nan 8.250 nan 0.000 0.513 292 R N 1.377 121.906 120.500 0.050 0.000 2.590 292 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 292 R C 0.755 177.062 176.300 0.012 0.000 1.061 292 R CA -0.155 55.978 56.100 0.055 0.000 1.081 292 R CB 0.480 30.847 30.300 0.111 0.000 0.984 292 R HN 0.086 nan 8.270 nan 0.000 0.448 293 G N 0.873 109.652 108.800 -0.035 0.000 2.634 293 G HA2 0.111 4.071 3.960 -0.000 0.000 0.255 293 G HA3 0.111 4.071 3.960 -0.000 0.000 0.255 293 G C 0.088 174.970 174.900 -0.031 0.000 1.205 293 G CA -0.471 44.597 45.100 -0.054 0.000 0.884 293 G HN 0.615 nan 8.290 nan 0.000 0.549 294 T N -1.293 113.250 114.554 -0.018 0.000 2.899 294 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 294 T C 1.613 176.319 174.700 0.011 0.000 1.004 294 T CA -0.799 61.308 62.100 0.012 0.000 1.043 294 T CB 1.100 69.974 68.868 0.010 0.000 1.013 294 T HN 0.236 nan 8.240 nan 0.000 0.518 295 L N 0.442 121.708 121.223 0.071 0.000 2.201 295 L HA -0.000 4.340 4.340 -0.000 0.000 0.212 295 L C 2.913 179.804 176.870 0.035 0.000 1.105 295 L CA 1.522 56.399 54.840 0.061 0.000 0.775 295 L CB -0.588 41.526 42.059 0.092 0.000 0.913 295 L HN 0.908 nan 8.230 nan 0.000 0.440 296 E N 0.393 120.613 120.200 0.033 0.000 2.118 296 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 296 E C 2.116 178.727 176.600 0.019 0.000 0.992 296 E CA 1.424 57.840 56.400 0.027 0.000 0.804 296 E CB 0.116 29.829 29.700 0.022 0.000 0.741 296 E HN 0.536 nan 8.360 nan 0.000 0.458 297 Q N 0.066 119.869 119.800 0.005 0.000 2.096 297 Q HA -0.033 4.307 4.340 -0.000 0.000 0.197 297 Q C 2.338 178.333 176.000 -0.008 0.000 0.964 297 Q CA 1.224 57.026 55.803 -0.002 0.000 0.838 297 Q CB -0.013 28.718 28.738 -0.013 0.000 0.906 297 Q HN 0.363 nan 8.270 nan 0.000 0.444 298 I N 0.633 121.180 120.570 -0.038 0.000 2.423 298 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 298 I C 2.127 178.269 176.117 0.042 0.000 1.151 298 I CA 1.040 62.306 61.300 -0.056 0.000 1.421 298 I CB -0.133 37.743 38.000 -0.206 0.000 1.079 298 I HN 0.339 nan 8.210 nan 0.000 0.431 299 M N -0.011 119.619 119.600 0.049 0.000 2.346 299 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 299 M C 1.766 178.107 176.300 0.069 0.000 1.064 299 M CA 1.641 56.981 55.300 0.067 0.000 1.083 299 M CB -0.314 32.314 32.600 0.046 0.000 1.399 299 M HN 0.100 nan 8.290 nan 0.000 0.435 300 K N 0.040 120.474 120.400 0.056 0.000 2.487 300 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 300 K C 0.211 176.856 176.600 0.075 0.000 1.027 300 K CA 0.012 56.333 56.287 0.056 0.000 1.054 300 K CB -0.227 32.297 32.500 0.040 0.000 0.824 300 K HN 0.292 nan 8.250 nan 0.000 0.510 301 D N 0.759 121.220 120.400 0.101 0.000 2.419 301 D HA -0.071 4.569 4.640 -0.000 0.000 0.236 301 D C 1.236 177.632 176.300 0.160 0.000 1.165 301 D CA 0.092 54.171 54.000 0.132 0.000 0.882 301 D CB 0.898 41.802 40.800 0.173 0.000 1.201 301 D HN -0.052 nan 8.370 nan 0.000 0.443 302 R N 2.557 123.152 120.500 0.159 0.000 2.082 302 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 302 R C 1.954 178.375 176.300 0.201 0.000 1.136 302 R CA 1.614 57.805 56.100 0.153 0.000 0.935 302 R CB -0.571 29.809 30.300 0.133 0.000 0.842 302 R HN 0.810 nan 8.270 nan 0.000 0.430 303 W N 0.995 122.338 121.300 0.071 0.000 2.342 303 W HA -0.232 4.428 4.660 -0.000 0.000 0.297 303 W C 1.947 178.528 176.519 0.104 0.000 1.213 303 W CA 1.376 58.767 57.345 0.077 0.000 1.251 303 W CB -0.013 29.488 29.460 0.068 0.000 1.136 303 W HN 0.123 nan 8.180 nan 0.000 0.526 304 M N 0.294 120.179 119.600 0.476 0.000 2.149 304 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 304 M C 0.981 177.319 176.300 0.064 0.000 1.064 304 M CA 1.623 57.128 55.300 0.341 0.000 1.102 304 M CB -1.356 31.437 32.600 0.323 0.000 1.369 304 M HN 0.132 nan 8.290 nan 0.000 0.408 305 N N -0.035 118.704 118.700 0.065 0.000 2.203 305 N HA 0.089 4.829 4.740 -0.000 0.000 0.207 305 N C -0.223 175.336 175.510 0.083 0.000 1.130 305 N CA 0.004 53.095 53.050 0.068 0.000 0.861 305 N CB 1.181 39.715 38.487 0.078 0.000 1.005 305 N HN 0.101 nan 8.380 nan 0.000 0.507 306 V N 1.279 121.180 119.914 -0.022 0.000 2.625 306 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 306 V C 1.526 177.594 176.094 -0.044 0.000 1.055 306 V CA 1.129 63.391 62.300 -0.063 0.000 1.209 306 V CB -0.076 31.638 31.823 -0.181 0.000 0.877 306 V HN 0.627 nan 8.190 nan 0.000 0.489 307 G N 3.927 112.683 108.800 -0.073 0.000 2.168 307 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 307 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 307 G C 0.307 175.017 174.900 -0.317 0.000 0.997 307 G CA 0.422 45.422 45.100 -0.167 0.000 0.708 307 G HN 0.927 nan 8.290 nan 0.000 0.520 308 H N -0.856 118.187 119.070 -0.046 0.000 2.651 308 H HA 0.258 4.814 4.556 -0.000 0.000 0.241 308 H C 1.521 176.842 175.328 -0.013 0.000 1.225 308 H CA 0.060 56.091 56.048 -0.027 0.000 0.942 308 H CB 0.725 30.472 29.762 -0.025 0.000 1.996 308 H HN 0.391 nan 8.280 nan 0.000 0.600 309 E N 0.980 121.208 120.200 0.047 0.000 2.038 309 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 309 E C 1.449 178.074 176.600 0.041 0.000 1.000 309 E CA 1.883 58.306 56.400 0.038 0.000 0.803 309 E CB 0.176 29.882 29.700 0.011 0.000 0.750 309 E HN 0.568 nan 8.360 nan 0.000 0.448 310 D N -0.983 119.436 120.400 0.033 0.000 2.339 310 D HA -0.039 4.601 4.640 -0.000 0.000 0.217 310 D C 0.023 176.350 176.300 0.045 0.000 1.050 310 D CA 0.255 54.274 54.000 0.030 0.000 0.856 310 D CB 0.084 40.893 40.800 0.016 0.000 0.922 310 D HN 0.039 nan 8.370 nan 0.000 0.518 311 D N 0.872 121.317 120.400 0.075 0.000 2.957 311 D HA 0.026 4.666 4.640 -0.000 0.000 0.352 311 D C -0.537 175.821 176.300 0.098 0.000 1.352 311 D CA -0.510 53.549 54.000 0.097 0.000 0.831 311 D CB -0.096 40.792 40.800 0.146 0.000 1.147 311 D HN 0.158 nan 8.370 nan 0.000 0.467 312 E N 0.898 121.136 120.200 0.064 0.000 2.414 312 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 312 E C -0.300 176.309 176.600 0.015 0.000 1.000 312 E CA -0.609 55.817 56.400 0.043 0.000 0.914 312 E CB 0.650 30.375 29.700 0.042 0.000 0.948 312 E HN 0.237 nan 8.360 nan 0.000 0.444 313 L N 5.521 126.735 121.223 -0.015 0.000 2.534 313 L HA 0.026 4.365 4.340 -0.000 0.000 0.271 313 L C -0.549 176.333 176.870 0.021 0.000 1.178 313 L CA 1.027 55.858 54.840 -0.015 0.000 0.907 313 L CB -0.119 41.922 42.059 -0.030 0.000 1.164 313 L HN 0.484 nan 8.230 nan 0.000 0.482 314 K N 4.329 124.749 120.400 0.033 0.000 2.480 314 K HA 0.711 5.031 4.320 -0.000 0.000 0.258 314 K C -2.726 173.915 176.600 0.068 0.000 0.990 314 K CA -2.142 54.171 56.287 0.044 0.000 0.857 314 K CB 0.411 32.931 32.500 0.035 0.000 1.384 314 K HN 0.191 nan 8.250 nan 0.000 0.446 315 P HA -0.104 nan 4.420 nan 0.000 0.265 315 P C -1.125 176.271 177.300 0.159 0.000 1.187 315 P CA 0.014 63.185 63.100 0.119 0.000 0.766 315 P CB 0.087 31.843 31.700 0.093 0.000 0.820 316 Y N 3.720 124.082 120.300 0.103 0.000 2.526 316 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 316 Y C 0.005 175.964 175.900 0.098 0.000 1.156 316 Y CA -0.205 57.945 58.100 0.084 0.000 1.419 316 Y CB 0.251 38.780 38.460 0.116 0.000 1.250 316 Y HN 0.149 nan 8.280 nan 0.000 0.540 317 V N 4.257 123.860 119.914 -0.517 0.000 2.398 317 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 317 V C -0.204 175.458 176.094 -0.719 0.000 1.026 317 V CA -1.286 60.767 62.300 -0.412 0.000 0.868 317 V CB 1.406 33.097 31.823 -0.220 0.000 0.982 317 V HN 0.832 nan 8.190 nan 0.000 0.443 318 E N 5.430 125.417 120.200 -0.355 0.000 2.351 318 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 318 E C -2.068 174.444 176.600 -0.146 0.000 1.031 318 E CA -1.274 55.001 56.400 -0.209 0.000 0.911 318 E CB 0.669 30.428 29.700 0.099 0.000 0.986 318 E HN 0.726 nan 8.360 nan 0.000 0.446 319 P HA 0.024 nan 4.420 nan 0.000 0.273 319 P C -0.559 176.745 177.300 0.007 0.000 1.250 319 P CA -0.234 62.832 63.100 -0.056 0.000 0.793 319 P CB 0.458 32.147 31.700 -0.018 0.000 1.011 320 L N 1.347 122.582 121.223 0.020 0.000 2.456 320 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 320 L C -1.639 175.291 176.870 0.099 0.000 1.189 320 L CA -1.677 53.197 54.840 0.056 0.000 0.846 320 L CB -0.761 41.331 42.059 0.056 0.000 1.111 320 L HN 0.324 nan 8.230 nan 0.000 0.475 321 P HA 0.029 nan 4.420 nan 0.000 0.267 321 P C -1.007 176.468 177.300 0.292 0.000 1.200 321 P CA -0.143 63.066 63.100 0.181 0.000 0.772 321 P CB 0.431 32.200 31.700 0.114 0.000 0.855 322 D N 1.094 121.653 120.400 0.265 0.000 2.303 322 D HA 0.265 4.905 4.640 -0.000 0.000 0.236 322 D C -0.415 176.054 176.300 0.283 0.000 1.068 322 D CA -0.292 53.858 54.000 0.250 0.000 0.830 322 D CB 0.323 41.268 40.800 0.241 0.000 1.109 322 D HN 0.542 nan 8.370 nan 0.000 0.496 323 Y N 1.045 121.328 120.300 -0.028 0.000 3.027 323 Y HA 0.331 4.881 4.550 -0.000 0.000 0.315 323 Y C 0.363 176.157 175.900 -0.177 0.000 0.943 323 Y CA -0.447 57.503 58.100 -0.250 0.000 1.173 323 Y CB 0.061 38.410 38.460 -0.186 0.000 1.426 323 Y HN 0.167 nan 8.280 nan 0.000 0.574 324 K N 0.615 120.746 120.400 -0.448 0.000 2.477 324 K HA 0.080 4.400 4.320 -0.000 0.000 0.208 324 K C -0.358 176.202 176.600 -0.067 0.000 1.117 324 K CA -0.065 56.028 56.287 -0.323 0.000 1.039 324 K CB 0.626 32.819 32.500 -0.512 0.000 0.937 324 K HN 0.096 nan 8.250 nan 0.000 0.570 325 D N 2.895 123.352 120.400 0.095 0.000 2.554 325 D HA -0.044 4.596 4.640 -0.000 0.000 0.251 325 D C -1.781 174.554 176.300 0.058 0.000 1.213 325 D CA -1.197 52.843 54.000 0.067 0.000 0.900 325 D CB 1.196 42.020 40.800 0.040 0.000 1.135 325 D HN -0.012 nan 8.370 nan 0.000 0.522 326 P HA -0.058 nan 4.420 nan 0.000 0.225 326 P C 1.355 178.662 177.300 0.011 0.000 1.156 326 P CA 0.503 63.611 63.100 0.012 0.000 0.787 326 P CB 0.175 31.872 31.700 -0.005 0.000 0.802 327 R N 0.768 121.264 120.500 -0.008 0.000 2.088 327 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 327 R C 2.251 178.538 176.300 -0.021 0.000 1.136 327 R CA 1.654 57.742 56.100 -0.019 0.000 0.926 327 R CB -0.424 29.854 30.300 -0.037 0.000 0.837 327 R HN -0.006 nan 8.270 nan 0.000 0.429 328 R N -0.414 120.052 120.500 -0.056 0.000 2.081 328 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 328 R C 2.330 178.646 176.300 0.027 0.000 1.131 328 R CA 2.047 58.094 56.100 -0.088 0.000 0.960 328 R CB -0.426 29.673 30.300 -0.334 0.000 0.856 328 R HN 0.373 nan 8.270 nan 0.000 0.436 329 T N 1.073 115.687 114.554 0.100 0.000 2.685 329 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 329 T C 1.486 176.229 174.700 0.072 0.000 1.034 329 T CA 1.422 63.588 62.100 0.111 0.000 1.149 329 T CB -0.117 68.804 68.868 0.088 0.000 0.860 329 T HN 0.254 nan 8.240 nan 0.000 0.449 330 E N 1.011 121.239 120.200 0.046 0.000 2.046 330 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 330 E C 2.379 179.006 176.600 0.046 0.000 0.982 330 E CA 0.629 57.052 56.400 0.039 0.000 0.800 330 E CB -0.605 29.108 29.700 0.022 0.000 0.756 330 E HN 0.462 nan 8.360 nan 0.000 0.449 331 L N 0.225 121.470 121.223 0.038 0.000 2.081 331 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 331 L C 2.640 179.562 176.870 0.086 0.000 1.080 331 L CA 1.264 56.130 54.840 0.044 0.000 0.754 331 L CB -0.470 41.603 42.059 0.024 0.000 0.893 331 L HN 0.115 nan 8.230 nan 0.000 0.433 332 M N -1.412 118.255 119.600 0.113 0.000 2.193 332 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 332 M C 2.361 178.803 176.300 0.236 0.000 1.071 332 M CA 1.062 56.489 55.300 0.212 0.000 1.140 332 M CB -0.260 32.428 32.600 0.147 0.000 1.369 332 M HN 0.060 nan 8.290 nan 0.000 0.423 333 V N 0.607 120.609 119.914 0.147 0.000 2.324 333 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 333 V C 2.024 178.166 176.094 0.079 0.000 1.060 333 V CA 2.210 64.578 62.300 0.113 0.000 1.042 333 V CB -0.953 30.914 31.823 0.074 0.000 0.650 333 V HN 0.581 nan 8.190 nan 0.000 0.450 334 S N -1.565 114.174 115.700 0.064 0.000 2.743 334 S HA 0.217 4.687 4.470 -0.000 0.000 0.230 334 S C 1.147 175.764 174.600 0.029 0.000 0.950 334 S CA 0.247 58.468 58.200 0.035 0.000 0.976 334 S CB -0.152 63.062 63.200 0.024 0.000 0.779 334 S HN 0.546 nan 8.310 nan 0.000 0.487 335 M N 0.200 119.829 119.600 0.048 0.000 2.331 335 M HA 0.309 4.789 4.480 -0.000 0.000 0.266 335 M C 1.582 177.809 176.300 -0.121 0.000 1.055 335 M CA 0.663 55.962 55.300 -0.001 0.000 1.048 335 M CB 0.783 33.444 32.600 0.102 0.000 1.460 335 M HN 0.624 nan 8.290 nan 0.000 0.519 336 G N -0.107 108.641 108.800 -0.086 0.000 2.231 336 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 336 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 336 G C -0.256 174.565 174.900 -0.131 0.000 0.996 336 G CA -0.647 44.370 45.100 -0.139 0.000 0.645 336 G HN 0.327 nan 8.290 nan 0.000 0.498 337 Y N 2.711 123.021 120.300 0.015 0.000 2.497 337 Y HA 0.422 4.971 4.550 -0.000 0.000 0.334 337 Y C 1.638 177.550 175.900 0.020 0.000 1.199 337 Y CA 0.710 58.824 58.100 0.023 0.000 1.425 337 Y CB 0.611 39.093 38.460 0.037 0.000 1.291 337 Y HN 0.294 nan 8.280 nan 0.000 0.562 338 T N -0.021 114.644 114.554 0.184 0.000 2.847 338 T HA 0.348 4.698 4.350 -0.000 0.000 0.279 338 T C 1.141 175.900 174.700 0.098 0.000 0.984 338 T CA -0.790 61.374 62.100 0.107 0.000 0.988 338 T CB 1.161 70.072 68.868 0.071 0.000 1.040 338 T HN 0.707 nan 8.240 nan 0.000 0.528 339 R N 0.406 120.945 120.500 0.065 0.000 2.073 339 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 339 R C 2.405 178.727 176.300 0.038 0.000 1.120 339 R CA 1.392 57.521 56.100 0.049 0.000 0.967 339 R CB -0.132 30.191 30.300 0.037 0.000 0.862 339 R HN 0.860 nan 8.270 nan 0.000 0.436 340 E N 1.702 121.924 120.200 0.036 0.000 2.385 340 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 340 E C 1.509 178.125 176.600 0.027 0.000 1.013 340 E CA 1.072 57.489 56.400 0.027 0.000 0.866 340 E CB 0.075 29.790 29.700 0.024 0.000 0.832 340 E HN 0.558 nan 8.360 nan 0.000 0.500 341 E N 1.346 121.572 120.200 0.043 0.000 2.107 341 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 341 E C 2.231 178.842 176.600 0.019 0.000 0.982 341 E CA 0.962 57.391 56.400 0.049 0.000 0.809 341 E CB -0.478 29.277 29.700 0.091 0.000 0.756 341 E HN 0.309 nan 8.360 nan 0.000 0.459 342 I N 0.939 121.515 120.570 0.011 0.000 2.226 342 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 342 I C 2.804 178.883 176.117 -0.063 0.000 1.100 342 I CA 1.414 62.682 61.300 -0.053 0.000 1.374 342 I CB -0.357 37.627 38.000 -0.026 0.000 1.057 342 I HN 0.198 nan 8.210 nan 0.000 0.413 343 Q N 1.324 121.112 119.800 -0.020 0.000 2.050 343 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 343 Q C 1.720 177.713 176.000 -0.013 0.000 0.980 343 Q CA 1.948 57.748 55.803 -0.005 0.000 0.840 343 Q CB -0.124 28.624 28.738 0.017 0.000 0.898 343 Q HN 0.419 nan 8.270 nan 0.000 0.424 344 D N -0.621 119.772 120.400 -0.011 0.000 2.087 344 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 344 D C 1.991 178.269 176.300 -0.036 0.000 0.993 344 D CA 1.770 55.762 54.000 -0.015 0.000 0.828 344 D CB -0.521 40.279 40.800 0.000 0.000 0.968 344 D HN 0.208 nan 8.370 nan 0.000 0.448 345 S N 0.342 116.016 115.700 -0.044 0.000 2.383 345 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 345 S C 2.214 176.744 174.600 -0.116 0.000 1.030 345 S CA 0.599 58.760 58.200 -0.065 0.000 1.002 345 S CB -0.177 62.983 63.200 -0.067 0.000 0.829 345 S HN 0.219 nan 8.310 nan 0.000 0.467 346 L N 0.569 121.708 121.223 -0.141 0.000 2.102 346 L HA 0.009 4.349 4.340 -0.000 0.000 0.202 346 L C 2.376 179.166 176.870 -0.132 0.000 1.076 346 L CA 0.600 55.328 54.840 -0.186 0.000 0.761 346 L CB -0.614 41.276 42.059 -0.282 0.000 0.921 346 L HN 0.158 nan 8.230 nan 0.000 0.444 347 V N 0.394 120.250 119.914 -0.095 0.000 2.324 347 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 347 V C 2.368 178.362 176.094 -0.167 0.000 1.060 347 V CA 2.196 64.388 62.300 -0.180 0.000 1.042 347 V CB -1.056 30.711 31.823 -0.093 0.000 0.650 347 V HN 0.603 nan 8.190 nan 0.000 0.450 348 G N -1.732 107.007 108.800 -0.102 0.000 2.777 348 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.211 348 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.211 348 G C 0.473 175.341 174.900 -0.053 0.000 1.149 348 G CA 0.088 45.148 45.100 -0.066 0.000 0.785 348 G HN 0.523 nan 8.290 nan 0.000 0.536 349 Q N -0.862 118.879 119.800 -0.100 0.000 2.459 349 Q HA -0.199 4.141 4.340 -0.000 0.000 0.322 349 Q C 1.207 177.166 176.000 -0.068 0.000 1.427 349 Q CA 0.789 56.511 55.803 -0.134 0.000 0.861 349 Q CB -1.273 27.436 28.738 -0.048 0.000 1.137 349 Q HN 0.516 nan 8.270 nan 0.000 0.394 350 R N -0.406 120.050 120.500 -0.074 0.000 2.119 350 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 350 R C 0.285 176.696 176.300 0.185 0.000 1.088 350 R CA 1.468 57.601 56.100 0.055 0.000 0.984 350 R CB 0.127 30.445 30.300 0.029 0.000 0.884 350 R HN 0.495 nan 8.270 nan 0.000 0.447 351 Y N -0.426 119.920 120.300 0.077 0.000 4.490 351 Y HA -0.347 4.203 4.550 -0.000 0.000 0.233 351 Y C -0.140 175.830 175.900 0.117 0.000 1.101 351 Y CA 0.468 58.631 58.100 0.106 0.000 2.010 351 Y CB -2.599 35.922 38.460 0.102 0.000 1.622 351 Y HN 0.353 nan 8.280 nan 0.000 0.675 352 N N 0.869 119.671 118.700 0.170 0.000 2.431 352 N HA 0.199 4.939 4.740 -0.000 0.000 0.289 352 N C 1.197 176.805 175.510 0.165 0.000 1.277 352 N CA 0.196 53.342 53.050 0.161 0.000 0.972 352 N CB 0.168 38.726 38.487 0.118 0.000 1.143 352 N HN 0.389 nan 8.380 nan 0.000 0.578 353 E N -0.766 119.543 120.200 0.181 0.000 2.153 353 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 353 E C 1.545 178.228 176.600 0.138 0.000 0.988 353 E CA 1.007 57.538 56.400 0.220 0.000 0.811 353 E CB -0.479 29.372 29.700 0.253 0.000 0.746 353 E HN 0.284 nan 8.360 nan 0.000 0.466 354 V N 1.612 121.547 119.914 0.036 0.000 2.237 354 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 354 V C 2.581 178.578 176.094 -0.162 0.000 1.046 354 V CA 2.288 64.441 62.300 -0.245 0.000 1.007 354 V CB -0.593 31.111 31.823 -0.198 0.000 0.638 354 V HN 0.383 nan 8.190 nan 0.000 0.445 355 M N 0.214 119.766 119.600 -0.080 0.000 2.149 355 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 355 M C 2.033 178.348 176.300 0.025 0.000 1.064 355 M CA 2.278 57.536 55.300 -0.070 0.000 1.102 355 M CB -0.296 32.210 32.600 -0.157 0.000 1.369 355 M HN 0.329 nan 8.290 nan 0.000 0.408 356 A N -0.437 122.417 122.820 0.058 0.000 1.898 356 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 356 A C 2.093 179.612 177.584 -0.108 0.000 1.181 356 A CA 2.137 54.216 52.037 0.070 0.000 0.620 356 A CB -1.283 17.836 19.000 0.197 0.000 0.819 356 A HN 0.562 nan 8.150 nan 0.000 0.442 357 T N -1.500 113.006 114.554 -0.080 0.000 2.720 357 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 357 T C 1.741 176.398 174.700 -0.072 0.000 1.037 357 T CA 1.807 63.844 62.100 -0.106 0.000 1.144 357 T CB -0.436 68.468 68.868 0.059 0.000 0.864 357 T HN 0.576 nan 8.240 nan 0.000 0.444 358 Y N 1.551 121.759 120.300 -0.153 0.000 2.114 358 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 358 Y C 2.082 177.950 175.900 -0.053 0.000 1.143 358 Y CA 1.278 59.317 58.100 -0.101 0.000 1.135 358 Y CB -0.427 37.973 38.460 -0.100 0.000 0.980 358 Y HN 0.107 nan 8.280 nan 0.000 0.499 359 L N -0.289 121.027 121.223 0.155 0.000 2.012 359 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 359 L C 2.418 179.303 176.870 0.024 0.000 1.073 359 L CA 1.567 56.488 54.840 0.136 0.000 0.748 359 L CB -0.755 41.462 42.059 0.263 0.000 0.891 359 L HN 0.316 nan 8.230 nan 0.000 0.431 360 L N -0.640 120.438 121.223 -0.243 0.000 2.275 360 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 360 L C 2.275 179.095 176.870 -0.083 0.000 1.119 360 L CA 0.693 55.321 54.840 -0.353 0.000 0.790 360 L CB -0.315 41.376 42.059 -0.612 0.000 0.919 360 L HN 0.296 nan 8.230 nan 0.000 0.443 361 L N -0.290 120.871 121.223 -0.104 0.000 2.622 361 L HA -0.049 4.291 4.340 -0.000 0.000 0.233 361 L C 2.143 178.969 176.870 -0.073 0.000 1.156 361 L CA 0.523 55.310 54.840 -0.087 0.000 0.866 361 L CB -0.600 41.369 42.059 -0.150 0.000 0.980 361 L HN 0.292 nan 8.230 nan 0.000 0.448 362 G N -1.634 107.160 108.800 -0.010 0.000 2.985 362 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.209 362 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.209 362 G C 0.099 174.929 174.900 -0.117 0.000 1.165 362 G CA -0.064 44.984 45.100 -0.088 0.000 0.776 362 G HN 0.137 nan 8.290 nan 0.000 0.541 363 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 363 Y CB 0.000 38.447 38.460 -0.023 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758