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 1wls_1_A DATA FIRST_RESID 2 DATA SEQUENCE RILILGXGGT IASVKGERGY ESALSVSKIL KLAGISSEAK IEARDLXNVD DATA SEQUENCE STLIQPSDWE RLAKEIEKEV WEYDGIVITH GTDTXAYSAS XLSFXLRNPP DATA SEQUENCE IPIVLTGSXL PITEKNSDAP FNLRTALEFV KLGIRGIYIA FNGKVXLGVR DATA SEQUENCE ASKIRSXGFD AFESINYPNV AEIKDDKLRI LHIPDFYGDE FFSDIKYEPK DATA SEQUENCE VLVIKLIPGL SGDIVREALR LGYKGIILEG YGVGGIPYRG TDLFEVVSSI DATA SEQUENCE SKRIPVVLTT QAIYDGVDLQ RYKVGRIALE AGVIPAGDXT KEATITKLXW DATA SEQUENCE ILGHTKNIEE VKQLXGKNIT GELTRVS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.416 176.300 0.194 0.000 0.893 2 R CA 0.000 56.166 56.100 0.110 0.000 0.921 2 R CB 0.000 30.331 30.300 0.052 0.000 0.687 3 I N 3.933 124.609 120.570 0.177 0.000 2.465 3 I HA 0.406 4.575 4.170 -0.001 0.000 0.291 3 I C -0.594 175.506 176.117 -0.029 0.000 1.014 3 I CA -1.116 60.226 61.300 0.071 0.000 1.093 3 I CB 2.028 40.033 38.000 0.009 0.000 1.267 3 I HN 0.323 nan 8.210 nan 0.000 0.431 4 L N 7.645 128.676 121.223 -0.320 0.000 2.329 4 L HA 0.612 4.952 4.340 -0.001 0.000 0.279 4 L C -1.018 175.683 176.870 -0.281 0.000 1.014 4 L CA -0.430 54.070 54.840 -0.566 0.000 0.814 4 L CB 1.688 42.936 42.059 -1.351 0.000 1.257 4 L HN 0.533 nan 8.230 nan 0.000 0.424 5 I N 6.249 126.709 120.570 -0.182 0.000 2.410 5 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 5 I C -0.578 175.488 176.117 -0.086 0.000 1.009 5 I CA -0.569 60.667 61.300 -0.107 0.000 1.111 5 I CB 1.918 39.883 38.000 -0.058 0.000 1.262 5 I HN 0.475 nan 8.210 nan 0.000 0.443 6 L N 5.721 126.901 121.223 -0.073 0.000 2.309 6 L HA 0.672 5.012 4.340 -0.001 0.000 0.282 6 L C 0.748 177.608 176.870 -0.017 0.000 1.036 6 L CA -0.398 54.415 54.840 -0.045 0.000 0.806 6 L CB 1.594 43.627 42.059 -0.043 0.000 1.220 6 L HN 0.597 nan 8.230 nan 0.000 0.429 10 G N -2.340 106.445 108.800 -0.025 0.000 2.619 10 G HA2 0.295 4.254 3.960 -0.001 0.000 0.686 10 G HA3 0.295 4.254 3.960 -0.001 0.000 0.686 10 G C 0.764 175.666 174.900 0.003 0.000 1.256 10 G CA 0.528 45.633 45.100 0.008 0.000 0.826 10 G HN 1.488 nan 8.290 nan 0.000 0.619 11 T N 0.418 114.967 114.554 -0.009 0.000 2.721 11 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 11 T C 2.399 177.068 174.700 -0.051 0.000 1.038 11 T CA 1.905 63.950 62.100 -0.092 0.000 1.145 11 T CB -0.244 68.550 68.868 -0.124 0.000 0.858 11 T HN 0.675 nan 8.240 nan 0.000 0.459 12 I N 0.320 120.898 120.570 0.015 0.000 2.567 12 I HA -0.091 4.078 4.170 -0.001 0.000 0.257 12 I C 1.670 177.800 176.117 0.021 0.000 1.184 12 I CA 0.939 62.256 61.300 0.028 0.000 1.451 12 I CB -0.153 37.879 38.000 0.053 0.000 1.089 12 I HN 0.184 nan 8.210 nan 0.000 0.441 13 A N -0.145 122.684 122.820 0.016 0.000 2.594 13 A HA 0.342 4.661 4.320 -0.001 0.000 0.287 13 A C 0.733 178.334 177.584 0.029 0.000 1.227 13 A CA 0.116 52.166 52.037 0.021 0.000 0.952 13 A CB -0.270 18.739 19.000 0.014 0.000 1.161 13 A HN 0.424 nan 8.150 nan 0.000 0.524 14 S N -0.427 115.293 115.700 0.033 0.000 2.745 14 S HA 0.832 5.302 4.470 -0.001 0.000 0.292 14 S C -0.315 174.360 174.600 0.126 0.000 1.127 14 S CA -0.075 58.169 58.200 0.073 0.000 1.007 14 S CB 1.334 64.579 63.200 0.076 0.000 1.165 14 S HN 1.225 nan 8.310 nan 0.000 0.544 15 V N -2.401 117.617 119.914 0.173 0.000 2.823 15 V HA 0.516 4.636 4.120 -0.001 0.000 0.296 15 V C -0.913 175.268 176.094 0.144 0.000 1.250 15 V CA -1.259 61.141 62.300 0.167 0.000 0.939 15 V CB 0.998 32.877 31.823 0.093 0.000 1.062 15 V HN 0.819 nan 8.190 nan 0.000 0.433 16 K N 3.646 124.101 120.400 0.093 0.000 2.591 16 K HA 0.235 4.555 4.320 -0.001 0.000 0.222 16 K C 1.345 177.924 176.600 -0.034 0.000 1.070 16 K CA 0.882 57.132 56.287 -0.062 0.000 1.187 16 K CB -0.690 31.697 32.500 -0.189 0.000 1.124 16 K HN 1.041 nan 8.250 nan 0.000 0.243 17 G N 1.658 110.463 108.800 0.008 0.000 2.224 17 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.357 17 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.357 17 G C 1.008 175.899 174.900 -0.014 0.000 1.436 17 G CA 0.113 45.216 45.100 0.004 0.000 1.070 17 G HN 0.538 nan 8.290 nan 0.000 0.556 18 E N -0.054 120.143 120.200 -0.006 0.000 2.072 18 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 18 E C 1.458 178.048 176.600 -0.017 0.000 0.985 18 E CA 0.837 57.230 56.400 -0.012 0.000 0.801 18 E CB -0.097 29.600 29.700 -0.005 0.000 0.750 18 E HN 0.483 nan 8.360 nan 0.000 0.452 19 R N 1.025 121.519 120.500 -0.009 0.000 3.335 19 R HA 0.423 4.763 4.340 -0.001 0.000 0.337 19 R C 0.020 176.315 176.300 -0.008 0.000 1.283 19 R CA 0.259 56.353 56.100 -0.009 0.000 1.246 19 R CB 0.858 31.159 30.300 0.001 0.000 1.464 19 R HN 0.328 nan 8.270 nan 0.000 0.607 20 G N 0.389 109.164 108.800 -0.041 0.000 2.631 20 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.504 20 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.504 20 G C -0.779 174.126 174.900 0.007 0.000 1.306 20 G CA -1.042 44.020 45.100 -0.063 0.000 0.897 20 G HN 0.248 nan 8.290 nan 0.000 0.520 21 Y N 1.258 121.570 120.300 0.020 0.000 2.480 21 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 21 Y C 1.260 177.172 175.900 0.020 0.000 1.220 21 Y CA 0.768 58.882 58.100 0.023 0.000 1.430 21 Y CB 0.728 39.207 38.460 0.033 0.000 1.311 21 Y HN 0.704 nan 8.280 nan 0.000 0.575 22 E N 0.070 120.382 120.200 0.187 0.000 2.304 22 E HA 0.354 4.703 4.350 -0.001 0.000 0.277 22 E C -1.280 175.367 176.600 0.078 0.000 0.898 22 E CA -1.018 55.443 56.400 0.101 0.000 0.764 22 E CB 1.707 31.448 29.700 0.068 0.000 1.216 22 E HN 0.429 nan 8.360 nan 0.000 0.419 23 S N 1.309 117.037 115.700 0.047 0.000 2.563 23 S HA 0.252 4.722 4.470 -0.001 0.000 0.294 23 S C 0.292 174.909 174.600 0.028 0.000 1.279 23 S CA 0.757 58.974 58.200 0.028 0.000 1.069 23 S CB 0.477 63.680 63.200 0.005 0.000 0.828 23 S HN 0.682 nan 8.310 nan 0.000 0.497 24 A N 4.715 127.552 122.820 0.029 0.000 1.704 24 A HA 0.377 4.697 4.320 -0.001 0.000 0.211 24 A C -0.160 177.435 177.584 0.020 0.000 1.792 24 A CA -0.195 51.857 52.037 0.026 0.000 1.264 24 A CB -0.263 18.759 19.000 0.036 0.000 1.235 24 A HN 0.590 nan 8.150 nan 0.000 0.440 25 L N 1.352 122.589 121.223 0.022 0.000 2.439 25 L HA 0.393 4.732 4.340 -0.001 0.000 0.269 25 L C 1.086 177.963 176.870 0.012 0.000 1.179 25 L CA 0.510 55.361 54.840 0.018 0.000 0.828 25 L CB 0.921 42.994 42.059 0.023 0.000 1.106 25 L HN 0.325 nan 8.230 nan 0.000 0.467 26 S N 1.174 116.881 115.700 0.010 0.000 2.603 26 S HA 0.203 4.673 4.470 -0.001 0.000 0.268 26 S C 1.267 175.871 174.600 0.006 0.000 1.317 26 S CA -0.731 57.473 58.200 0.007 0.000 1.012 26 S CB 0.937 64.141 63.200 0.007 0.000 0.926 26 S HN 0.355 nan 8.310 nan 0.000 0.539 27 V N 3.717 123.633 119.914 0.003 0.000 2.515 27 V HA -0.087 4.033 4.120 -0.001 0.000 0.250 27 V C 2.527 178.622 176.094 0.002 0.000 1.058 27 V CA 2.124 64.425 62.300 0.001 0.000 1.064 27 V CB -1.116 30.704 31.823 -0.005 0.000 0.675 27 V HN 0.860 nan 8.190 nan 0.000 0.461 28 S N -0.518 115.185 115.700 0.004 0.000 2.355 28 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 28 S C 1.979 176.583 174.600 0.008 0.000 1.031 28 S CA 1.227 59.431 58.200 0.006 0.000 0.993 28 S CB -0.191 63.014 63.200 0.008 0.000 0.859 28 S HN 0.568 nan 8.310 nan 0.000 0.453 29 K N 1.061 121.466 120.400 0.009 0.000 1.969 29 K HA -0.091 4.229 4.320 -0.001 0.000 0.216 29 K C 2.037 178.644 176.600 0.011 0.000 1.048 29 K CA 1.637 57.931 56.287 0.011 0.000 0.948 29 K CB -0.618 31.890 32.500 0.013 0.000 0.726 29 K HN 0.276 nan 8.250 nan 0.000 0.442 30 I N 1.422 121.999 120.570 0.012 0.000 2.113 30 I HA -0.361 3.808 4.170 -0.001 0.000 0.242 30 I C 2.398 178.520 176.117 0.008 0.000 1.057 30 I CA 1.027 62.334 61.300 0.011 0.000 1.314 30 I CB -0.433 37.574 38.000 0.011 0.000 1.022 30 I HN 0.219 nan 8.210 nan 0.000 0.408 31 L N 0.826 122.052 121.223 0.005 0.000 2.051 31 L HA -0.266 4.074 4.340 -0.001 0.000 0.214 31 L C 2.494 179.367 176.870 0.005 0.000 1.076 31 L CA 2.086 56.928 54.840 0.003 0.000 0.758 31 L CB -1.029 41.032 42.059 0.002 0.000 0.890 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 K N -0.851 119.553 120.400 0.007 0.000 2.103 32 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 32 K C 1.762 178.367 176.600 0.008 0.000 1.052 32 K CA 0.448 56.739 56.287 0.007 0.000 0.945 32 K CB -0.088 32.416 32.500 0.008 0.000 0.722 32 K HN 0.248 nan 8.250 nan 0.000 0.443 33 L N 1.058 122.286 121.223 0.009 0.000 2.834 33 L HA -0.071 4.268 4.340 -0.001 0.000 0.252 33 L C 0.621 177.496 176.870 0.008 0.000 1.152 33 L CA -0.302 54.544 54.840 0.011 0.000 0.898 33 L CB -0.580 41.487 42.059 0.014 0.000 1.078 33 L HN 0.165 nan 8.230 nan 0.000 0.439 34 A N -1.353 121.471 122.820 0.006 0.000 2.525 34 A HA 0.655 4.974 4.320 -0.001 0.000 0.291 34 A C 0.703 178.290 177.584 0.005 0.000 1.268 34 A CA 0.054 52.094 52.037 0.005 0.000 0.712 34 A CB 0.199 19.202 19.000 0.005 0.000 1.320 34 A HN 0.006 nan 8.150 nan 0.000 0.456 35 G N 0.253 109.057 108.800 0.006 0.000 3.356 35 G HA2 0.268 4.227 3.960 -0.001 0.000 0.239 35 G HA3 0.268 4.227 3.960 -0.001 0.000 0.239 35 G C 0.813 175.716 174.900 0.005 0.000 1.252 35 G CA 0.507 45.610 45.100 0.005 0.000 1.611 35 G HN 0.791 nan 8.290 nan 0.000 0.580 36 I N -0.251 120.322 120.570 0.004 0.000 2.623 36 I HA -0.211 3.958 4.170 -0.001 0.000 0.261 36 I C 2.061 178.181 176.117 0.004 0.000 1.204 36 I CA 1.040 62.343 61.300 0.004 0.000 1.444 36 I CB 0.208 38.211 38.000 0.005 0.000 1.094 36 I HN 0.205 nan 8.210 nan 0.000 0.451 37 S N 0.548 116.250 115.700 0.004 0.000 2.547 37 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 37 S C 1.279 175.881 174.600 0.002 0.000 0.980 37 S CA 0.765 58.967 58.200 0.003 0.000 0.941 37 S CB -0.307 62.894 63.200 0.002 0.000 0.763 37 S HN 0.481 nan 8.310 nan 0.000 0.532 38 S N 2.215 117.917 115.700 0.003 0.000 3.305 38 S HA 0.097 4.567 4.470 -0.001 0.000 0.248 38 S C 0.144 174.745 174.600 0.002 0.000 1.288 38 S CA -0.138 58.064 58.200 0.003 0.000 1.249 38 S CB -0.561 62.642 63.200 0.004 0.000 1.116 38 S HN 0.359 nan 8.310 nan 0.000 0.465 39 E N 2.486 122.688 120.200 0.002 0.000 3.434 39 E HA 0.091 4.441 4.350 -0.001 0.000 0.248 39 E C 0.043 176.645 176.600 0.003 0.000 0.895 39 E CA 0.409 56.812 56.400 0.003 0.000 0.953 39 E CB -0.259 29.442 29.700 0.003 0.000 0.893 39 E HN 0.592 nan 8.360 nan 0.000 0.570 40 A N 4.411 127.234 122.820 0.005 0.000 2.587 40 A HA 0.510 4.830 4.320 -0.001 0.000 0.293 40 A C -0.989 176.604 177.584 0.015 0.000 1.087 40 A CA -1.037 51.004 52.037 0.006 0.000 0.692 40 A CB 1.256 20.258 19.000 0.003 0.000 1.291 40 A HN 0.266 nan 8.150 nan 0.000 0.407 41 K N 1.605 122.017 120.400 0.021 0.000 2.419 41 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 41 K C -0.462 176.171 176.600 0.055 0.000 1.056 41 K CA 0.810 57.118 56.287 0.035 0.000 1.035 41 K CB -0.281 32.241 32.500 0.035 0.000 0.921 41 K HN 0.562 nan 8.250 nan 0.000 0.472 42 I N 0.801 121.402 120.570 0.053 0.000 3.206 42 I HA 0.375 4.544 4.170 -0.001 0.000 0.313 42 I C -0.284 175.873 176.117 0.067 0.000 1.103 42 I CA -0.898 60.433 61.300 0.052 0.000 0.985 42 I CB 2.319 40.332 38.000 0.022 0.000 1.240 42 I HN 0.539 nan 8.210 nan 0.000 0.464 43 E N 1.693 121.919 120.200 0.044 0.000 2.830 43 E HA 0.517 4.867 4.350 -0.001 0.000 0.333 43 E C -2.065 174.532 176.600 -0.005 0.000 0.974 43 E CA -0.516 55.911 56.400 0.046 0.000 0.819 43 E CB 1.604 31.377 29.700 0.123 0.000 1.293 43 E HN 0.727 nan 8.360 nan 0.000 0.419 44 A N 4.149 126.968 122.820 -0.001 0.000 2.282 44 A HA 0.870 5.190 4.320 -0.001 0.000 0.319 44 A C -0.431 177.146 177.584 -0.013 0.000 1.121 44 A CA -0.546 51.481 52.037 -0.017 0.000 0.836 44 A CB 1.269 20.264 19.000 -0.008 0.000 1.146 44 A HN 0.616 nan 8.150 nan 0.000 0.494 45 R N 0.949 121.436 120.500 -0.022 0.000 2.522 45 R HA 0.309 4.648 4.340 -0.001 0.000 0.273 45 R C -2.076 174.216 176.300 -0.014 0.000 1.133 45 R CA -0.548 55.544 56.100 -0.013 0.000 0.969 45 R CB 1.250 31.539 30.300 -0.019 0.000 1.235 45 R HN 0.741 nan 8.270 nan 0.000 0.433 46 D N 5.005 125.402 120.400 -0.006 0.000 2.347 46 D HA 0.246 4.886 4.640 -0.001 0.000 0.235 46 D C 0.429 176.725 176.300 -0.006 0.000 1.149 46 D CA -0.100 53.896 54.000 -0.007 0.000 0.850 46 D CB 1.161 41.958 40.800 -0.005 0.000 1.061 46 D HN 0.295 nan 8.370 nan 0.000 0.487 50 V N -1.005 118.873 119.914 -0.060 0.000 2.919 50 V HA 0.630 4.749 4.120 -0.001 0.000 0.316 50 V C 0.347 176.410 176.094 -0.052 0.000 1.077 50 V CA -0.930 61.337 62.300 -0.055 0.000 0.977 50 V CB 2.027 33.806 31.823 -0.073 0.000 1.039 50 V HN 0.275 nan 8.190 nan 0.000 0.441 51 D N 1.787 122.169 120.400 -0.030 0.000 2.425 51 D HA 0.036 4.676 4.640 -0.001 0.000 0.247 51 D C 1.420 177.703 176.300 -0.029 0.000 1.147 51 D CA 1.016 55.007 54.000 -0.015 0.000 0.879 51 D CB 1.964 42.767 40.800 0.004 0.000 1.179 51 D HN 0.818 nan 8.370 nan 0.000 0.456 52 S N 2.674 118.364 115.700 -0.016 0.000 2.389 52 S HA -0.286 4.183 4.470 -0.001 0.000 0.231 52 S C 1.941 176.552 174.600 0.018 0.000 1.052 52 S CA 2.581 60.785 58.200 0.007 0.000 1.053 52 S CB -0.556 62.713 63.200 0.115 0.000 0.886 52 S HN 0.760 nan 8.310 nan 0.000 0.456 53 T N -0.301 114.264 114.554 0.017 0.000 3.077 53 T HA 0.044 4.393 4.350 -0.001 0.000 0.269 53 T C 1.436 176.115 174.700 -0.033 0.000 1.146 53 T CA 0.748 62.849 62.100 0.001 0.000 1.091 53 T CB -0.301 68.572 68.868 0.009 0.000 0.892 53 T HN 0.321 nan 8.240 nan 0.000 0.533 54 L N 0.057 121.252 121.223 -0.046 0.000 2.554 54 L HA 0.486 4.825 4.340 -0.001 0.000 0.225 54 L C 1.068 177.871 176.870 -0.112 0.000 1.104 54 L CA -0.025 54.773 54.840 -0.069 0.000 0.866 54 L CB -0.717 41.308 42.059 -0.058 0.000 1.047 54 L HN 0.383 nan 8.230 nan 0.000 0.468 55 I N 1.436 121.933 120.570 -0.122 0.000 2.845 55 I HA -0.155 4.014 4.170 -0.001 0.000 0.296 55 I C 0.933 176.858 176.117 -0.319 0.000 1.216 55 I CA 0.744 61.927 61.300 -0.195 0.000 1.438 55 I CB 0.326 38.252 38.000 -0.123 0.000 1.342 55 I HN 0.330 nan 8.210 nan 0.000 0.577 56 Q N 6.601 126.141 119.800 -0.433 0.000 2.445 56 Q HA 0.474 4.814 4.340 -0.001 0.000 0.281 56 Q C -2.508 172.919 176.000 -0.956 0.000 1.101 56 Q CA -1.993 53.487 55.803 -0.539 0.000 0.833 56 Q CB 1.286 29.845 28.738 -0.299 0.000 1.416 56 Q HN 0.191 nan 8.270 nan 0.000 0.451 57 P HA -0.255 nan 4.420 nan 0.000 0.216 57 P C 1.351 178.289 177.300 -0.603 0.000 1.153 57 P CA 2.365 64.821 63.100 -1.074 0.000 0.858 57 P CB 0.061 31.541 31.700 -0.367 0.000 0.789 58 S N -0.777 114.768 115.700 -0.257 0.000 2.383 58 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 58 S C 1.599 176.149 174.600 -0.083 0.000 1.030 58 S CA 1.610 59.788 58.200 -0.036 0.000 1.002 58 S CB -1.433 61.776 63.200 0.016 0.000 0.829 58 S HN 0.131 nan 8.310 nan 0.000 0.467 59 D N 0.701 120.967 120.400 -0.224 0.000 2.182 59 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 59 D C 1.452 177.751 176.300 -0.002 0.000 0.986 59 D CA 0.871 54.784 54.000 -0.145 0.000 0.847 59 D CB -0.304 40.358 40.800 -0.229 0.000 0.942 59 D HN 0.558 nan 8.370 nan 0.000 0.467 60 W N 1.523 122.788 121.300 -0.058 0.000 2.418 60 W HA 0.026 4.686 4.660 -0.001 0.000 0.292 60 W C 2.235 178.734 176.519 -0.035 0.000 1.213 60 W CA 0.087 57.395 57.345 -0.062 0.000 1.283 60 W CB -0.933 28.446 29.460 -0.134 0.000 1.119 60 W HN 0.156 nan 8.180 nan 0.000 0.542 61 E N 0.631 120.950 120.200 0.197 0.000 2.047 61 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 61 E C 2.270 178.963 176.600 0.154 0.000 0.987 61 E CA 1.318 57.843 56.400 0.208 0.000 0.799 61 E CB 0.015 29.887 29.700 0.285 0.000 0.752 61 E HN -0.073 nan 8.360 nan 0.000 0.449 62 R N 0.896 121.465 120.500 0.115 0.000 2.094 62 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 62 R C 2.389 178.740 176.300 0.085 0.000 1.137 62 R CA 1.600 57.751 56.100 0.084 0.000 0.943 62 R CB -0.995 29.334 30.300 0.049 0.000 0.850 62 R HN 0.274 nan 8.270 nan 0.000 0.433 63 L N 0.164 121.445 121.223 0.098 0.000 2.083 63 L HA 0.046 4.386 4.340 -0.001 0.000 0.209 63 L C 2.069 178.988 176.870 0.081 0.000 1.083 63 L CA 2.283 57.178 54.840 0.091 0.000 0.752 63 L CB -1.040 41.097 42.059 0.129 0.000 0.899 63 L HN 0.299 nan 8.230 nan 0.000 0.433 64 A N -0.898 121.984 122.820 0.104 0.000 1.968 64 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 64 A C 2.223 179.868 177.584 0.101 0.000 1.169 64 A CA 1.205 53.298 52.037 0.093 0.000 0.638 64 A CB -0.392 18.675 19.000 0.111 0.000 0.812 64 A HN 0.400 nan 8.150 nan 0.000 0.446 65 K N -0.105 120.360 120.400 0.108 0.000 2.057 65 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 65 K C 1.809 178.462 176.600 0.087 0.000 1.050 65 K CA 0.918 57.270 56.287 0.108 0.000 0.935 65 K CB -0.262 32.301 32.500 0.104 0.000 0.715 65 K HN 0.446 nan 8.250 nan 0.000 0.439 66 E N 1.173 121.414 120.200 0.068 0.000 2.023 66 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 66 E C 2.179 178.798 176.600 0.031 0.000 1.003 66 E CA 1.027 57.456 56.400 0.047 0.000 0.809 66 E CB -0.266 29.453 29.700 0.032 0.000 0.755 66 E HN 0.271 nan 8.360 nan 0.000 0.449 67 I N 0.958 121.538 120.570 0.016 0.000 2.208 67 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 67 I C 2.676 178.776 176.117 -0.028 0.000 1.097 67 I CA 1.248 62.533 61.300 -0.026 0.000 1.363 67 I CB -0.357 37.623 38.000 -0.033 0.000 1.051 67 I HN 0.214 nan 8.210 nan 0.000 0.413 68 E N 2.001 122.232 120.200 0.051 0.000 2.049 68 E HA -0.312 4.037 4.350 -0.001 0.000 0.198 68 E C 2.210 178.854 176.600 0.074 0.000 1.007 68 E CA 2.040 58.509 56.400 0.116 0.000 0.809 68 E CB -0.089 29.730 29.700 0.199 0.000 0.749 68 E HN 0.524 nan 8.360 nan 0.000 0.450 69 K N -0.249 120.206 120.400 0.091 0.000 2.209 69 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 69 K C 1.235 177.892 176.600 0.094 0.000 1.048 69 K CA 1.403 57.756 56.287 0.110 0.000 0.940 69 K CB 0.098 32.661 32.500 0.105 0.000 0.729 69 K HN 0.049 nan 8.250 nan 0.000 0.451 70 E N 1.263 121.492 120.200 0.049 0.000 2.474 70 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 70 E C 1.884 178.476 176.600 -0.013 0.000 1.039 70 E CA 0.516 56.976 56.400 0.100 0.000 0.881 70 E CB 0.698 30.483 29.700 0.141 0.000 0.970 70 E HN 0.362 nan 8.360 nan 0.000 0.486 71 V N -2.705 117.030 119.914 -0.299 0.000 3.026 71 V HA -0.109 4.010 4.120 -0.001 0.000 0.265 71 V C 1.514 177.198 176.094 -0.684 0.000 1.121 71 V CA 1.090 63.002 62.300 -0.647 0.000 1.142 71 V CB -0.969 30.112 31.823 -1.236 0.000 0.730 71 V HN 0.220 nan 8.190 nan 0.000 0.503 72 W N -0.756 120.506 121.300 -0.064 0.000 2.808 72 W HA 0.287 4.947 4.660 -0.001 0.000 0.266 72 W C 2.431 178.917 176.519 -0.056 0.000 1.247 72 W CA -0.123 57.185 57.345 -0.061 0.000 1.440 72 W CB 0.306 29.739 29.460 -0.045 0.000 1.040 72 W HN 0.038 nan 8.180 nan 0.000 0.606 73 E N -0.155 120.122 120.200 0.129 0.000 2.150 73 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 73 E C -0.270 176.125 176.600 -0.343 0.000 0.985 73 E CA 1.136 57.468 56.400 -0.113 0.000 0.814 73 E CB -0.192 29.412 29.700 -0.159 0.000 0.752 73 E HN 0.291 nan 8.360 nan 0.000 0.466 74 Y N -0.778 119.507 120.300 -0.026 0.000 2.633 74 Y HA 0.232 4.781 4.550 -0.001 0.000 0.339 74 Y C 1.030 176.892 175.900 -0.062 0.000 1.045 74 Y CA -1.102 56.974 58.100 -0.040 0.000 1.098 74 Y CB 1.096 39.525 38.460 -0.051 0.000 1.296 74 Y HN -0.261 nan 8.280 nan 0.000 0.494 75 D N 0.312 120.786 120.400 0.123 0.000 2.349 75 D HA 0.246 4.886 4.640 -0.001 0.000 0.215 75 D C 0.356 176.641 176.300 -0.025 0.000 1.016 75 D CA 0.731 54.745 54.000 0.022 0.000 0.870 75 D CB 0.694 41.499 40.800 0.007 0.000 0.917 75 D HN 0.705 nan 8.370 nan 0.000 0.524 76 G N 0.202 108.996 108.800 -0.010 0.000 2.442 76 G HA2 0.432 4.392 3.960 -0.001 0.000 0.296 76 G HA3 0.432 4.392 3.960 -0.001 0.000 0.296 76 G C -1.598 173.253 174.900 -0.081 0.000 1.564 76 G CA -0.795 44.267 45.100 -0.063 0.000 0.828 76 G HN -0.005 nan 8.290 nan 0.000 0.571 77 I N 0.579 121.089 120.570 -0.099 0.000 2.569 77 I HA 0.598 4.768 4.170 -0.001 0.000 0.296 77 I C -0.431 175.640 176.117 -0.076 0.000 1.028 77 I CA -1.282 59.940 61.300 -0.130 0.000 1.082 77 I CB 2.314 40.222 38.000 -0.154 0.000 1.264 77 I HN 0.236 nan 8.210 nan 0.000 0.429 78 V N 6.509 126.376 119.914 -0.078 0.000 2.604 78 V HA 0.514 4.633 4.120 -0.001 0.000 0.305 78 V C -0.245 175.825 176.094 -0.040 0.000 1.043 78 V CA -0.498 61.777 62.300 -0.041 0.000 0.888 78 V CB 2.359 34.163 31.823 -0.033 0.000 0.995 78 V HN 0.454 nan 8.190 nan 0.000 0.429 79 I N 3.799 124.360 120.570 -0.015 0.000 2.418 79 I HA 0.418 4.587 4.170 -0.001 0.000 0.287 79 I C 0.261 176.406 176.117 0.047 0.000 1.008 79 I CA -0.424 60.885 61.300 0.014 0.000 1.104 79 I CB 2.226 40.247 38.000 0.035 0.000 1.264 79 I HN 0.694 nan 8.210 nan 0.000 0.438 80 T N 2.115 116.700 114.554 0.052 0.000 2.806 80 T HA 0.466 4.816 4.350 -0.001 0.000 0.290 80 T C -0.501 174.278 174.700 0.131 0.000 0.966 80 T CA -0.408 61.737 62.100 0.075 0.000 1.060 80 T CB 1.508 70.401 68.868 0.041 0.000 0.927 80 T HN 0.583 nan 8.240 nan 0.000 0.485 81 H N 0.841 119.930 119.070 0.031 0.000 3.008 81 H HA 0.526 5.082 4.556 -0.001 0.000 0.354 81 H C 0.005 175.371 175.328 0.063 0.000 1.252 81 H CA -0.358 55.715 56.048 0.041 0.000 1.117 81 H CB 1.806 31.586 29.762 0.031 0.000 1.857 81 H HN 1.024 nan 8.280 nan 0.000 0.547 82 G N 0.215 109.180 108.800 0.276 0.000 2.432 82 G HA2 0.205 4.165 3.960 -0.001 0.000 0.257 82 G HA3 0.205 4.165 3.960 -0.001 0.000 0.257 82 G C 1.141 176.258 174.900 0.361 0.000 1.238 82 G CA 0.260 45.509 45.100 0.248 0.000 0.838 82 G HN 0.670 nan 8.290 nan 0.000 0.547 83 T N -0.596 114.111 114.554 0.255 0.000 2.867 83 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 83 T C 1.536 176.392 174.700 0.260 0.000 1.057 83 T CA 1.680 63.951 62.100 0.284 0.000 1.136 83 T CB -0.167 68.819 68.868 0.198 0.000 0.874 83 T HN 0.364 nan 8.240 nan 0.000 0.466 84 D N 2.302 122.812 120.400 0.182 0.000 2.116 84 D HA -0.046 4.593 4.640 -0.001 0.000 0.193 84 D C 1.559 178.005 176.300 0.243 0.000 0.998 84 D CA 1.911 56.005 54.000 0.156 0.000 0.836 84 D CB -0.377 40.491 40.800 0.114 0.000 0.951 84 D HN 0.742 nan 8.370 nan 0.000 0.449 88 Y N 1.346 121.591 120.300 -0.091 0.000 2.220 88 Y HA -0.083 4.467 4.550 -0.001 0.000 0.291 88 Y C 2.941 178.580 175.900 -0.436 0.000 1.129 88 Y CA 2.273 60.287 58.100 -0.144 0.000 1.161 88 Y CB -0.102 38.462 38.460 0.174 0.000 0.997 88 Y HN 0.323 nan 8.280 nan 0.000 0.522 89 S N -0.171 115.483 115.700 -0.077 0.000 2.356 89 S HA -0.222 4.248 4.470 -0.001 0.000 0.223 89 S C 2.339 176.709 174.600 -0.383 0.000 1.032 89 S CA 1.063 59.108 58.200 -0.259 0.000 1.005 89 S CB -0.695 62.554 63.200 0.081 0.000 0.867 89 S HN 0.511 nan 8.310 nan 0.000 0.449 90 A N 1.393 124.005 122.820 -0.345 0.000 1.908 90 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 90 A C 1.657 178.989 177.584 -0.421 0.000 1.181 90 A CA 1.046 52.872 52.037 -0.352 0.000 0.627 90 A CB -0.700 18.092 19.000 -0.347 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.445 94 S N -0.118 115.278 115.700 -0.505 0.000 2.402 94 S HA 0.107 4.577 4.470 -0.001 0.000 0.229 94 S C 0.718 174.886 174.600 -0.720 0.000 1.021 94 S CA 0.709 58.547 58.200 -0.604 0.000 0.974 94 S CB -0.215 62.518 63.200 -0.777 0.000 0.800 94 S HN 0.187 nan 8.310 nan 0.000 0.484 98 R N 2.639 122.782 120.500 -0.595 0.000 2.441 98 R HA 0.447 4.786 4.340 -0.001 0.000 0.284 98 R C 0.569 176.651 176.300 -0.363 0.000 1.070 98 R CA 0.202 55.927 56.100 -0.626 0.000 1.047 98 R CB 0.457 29.956 30.300 -1.335 0.000 1.016 98 R HN 0.550 nan 8.270 nan 0.000 0.477 99 N N 2.150 120.862 118.700 0.019 0.000 2.725 99 N HA -0.135 4.604 4.740 -0.001 0.000 0.251 99 N C -2.451 173.219 175.510 0.266 0.000 1.031 99 N CA 0.911 54.093 53.050 0.219 0.000 0.720 99 N CB -1.393 37.217 38.487 0.204 0.000 0.930 99 N HN 0.594 nan 8.380 nan 0.000 0.543 100 P HA -0.003 nan 4.420 nan 0.000 0.262 100 P C -1.501 175.655 177.300 -0.240 0.000 1.182 100 P CA -0.681 62.379 63.100 -0.068 0.000 0.761 100 P CB 0.609 32.203 31.700 -0.176 0.000 0.795 101 P HA 0.014 nan 4.420 nan 0.000 0.227 101 P C 0.608 177.752 177.300 -0.261 0.000 1.161 101 P CA 1.058 63.980 63.100 -0.298 0.000 0.788 101 P CB 0.219 31.631 31.700 -0.479 0.000 0.822 102 I N -4.092 116.288 120.570 -0.316 0.000 2.892 102 I HA 0.624 4.794 4.170 -0.001 0.000 0.306 102 I C -2.945 173.065 176.117 -0.178 0.000 1.078 102 I CA -3.592 57.573 61.300 -0.224 0.000 1.032 102 I CB 2.037 39.911 38.000 -0.211 0.000 1.229 102 I HN -0.400 nan 8.210 nan 0.000 0.435 103 P HA 0.300 nan 4.420 nan 0.000 0.271 103 P C -0.870 176.438 177.300 0.014 0.000 1.226 103 P CA 0.364 63.459 63.100 -0.008 0.000 0.765 103 P CB 0.912 32.541 31.700 -0.119 0.000 0.835 104 I N 3.595 124.208 120.570 0.072 0.000 2.406 104 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 104 I C -0.198 175.978 176.117 0.099 0.000 0.999 104 I CA -0.988 60.319 61.300 0.011 0.000 1.124 104 I CB 2.185 40.146 38.000 -0.066 0.000 1.289 104 I HN 0.020 nan 8.210 nan 0.000 0.441 105 V N 7.173 127.124 119.914 0.061 0.000 2.577 105 V HA 0.400 4.519 4.120 -0.001 0.000 0.303 105 V C -0.360 175.726 176.094 -0.013 0.000 1.042 105 V CA -0.573 61.765 62.300 0.063 0.000 0.872 105 V CB 2.015 33.896 31.823 0.097 0.000 0.998 105 V HN 0.407 nan 8.190 nan 0.000 0.423 106 L N 3.886 125.071 121.223 -0.063 0.000 2.334 106 L HA 0.840 5.179 4.340 -0.001 0.000 0.277 106 L C 0.348 177.168 176.870 -0.084 0.000 1.075 106 L CA 0.703 55.491 54.840 -0.087 0.000 0.804 106 L CB 1.803 43.752 42.059 -0.184 0.000 1.174 106 L HN 0.817 nan 8.230 nan 0.000 0.438 107 T N 0.578 115.121 114.554 -0.017 0.000 2.769 107 T HA 0.846 5.195 4.350 -0.001 0.000 0.306 107 T C -0.631 174.145 174.700 0.126 0.000 1.400 107 T CA 0.088 62.215 62.100 0.045 0.000 1.007 107 T CB 1.609 70.477 68.868 0.001 0.000 1.392 107 T HN 0.836 nan 8.240 nan 0.000 0.500 108 G N 0.874 109.821 108.800 0.245 0.000 2.510 108 G HA2 0.690 4.649 3.960 -0.001 0.000 0.277 108 G HA3 0.690 4.649 3.960 -0.001 0.000 0.277 108 G C -0.958 174.116 174.900 0.290 0.000 1.223 108 G CA 0.285 45.544 45.100 0.265 0.000 0.887 108 G HN 1.624 nan 8.290 nan 0.000 0.485 112 P HA 0.031 nan 4.420 nan 0.000 0.262 112 P C 0.682 178.023 177.300 0.068 0.000 1.182 112 P CA -0.036 63.093 63.100 0.049 0.000 0.761 112 P CB 0.570 32.340 31.700 0.117 0.000 0.795 113 I N 3.370 123.968 120.570 0.047 0.000 2.761 113 I HA -0.190 3.980 4.170 -0.001 0.000 0.266 113 I C 1.448 177.591 176.117 0.044 0.000 1.239 113 I CA 1.876 63.198 61.300 0.037 0.000 1.451 113 I CB -0.678 37.337 38.000 0.026 0.000 1.096 113 I HN 0.236 nan 8.210 nan 0.000 0.465 114 T N 1.149 115.738 114.554 0.058 0.000 3.324 114 T HA 0.164 4.514 4.350 -0.001 0.000 0.250 114 T C 0.343 175.085 174.700 0.070 0.000 1.059 114 T CA 0.045 62.181 62.100 0.059 0.000 0.951 114 T CB -0.473 68.433 68.868 0.063 0.000 1.030 114 T HN 0.480 nan 8.240 nan 0.000 0.576 115 E N 0.163 120.409 120.200 0.077 0.000 2.423 115 E HA 0.573 4.923 4.350 -0.001 0.000 0.269 115 E C -1.110 175.531 176.600 0.069 0.000 0.948 115 E CA -1.071 55.379 56.400 0.084 0.000 0.802 115 E CB 1.366 31.140 29.700 0.123 0.000 1.339 115 E HN -0.157 nan 8.360 nan 0.000 0.445 116 K N 0.384 120.825 120.400 0.068 0.000 2.166 116 K HA 0.372 4.691 4.320 -0.001 0.000 0.245 116 K C -0.825 175.820 176.600 0.076 0.000 0.967 116 K CA -0.323 55.995 56.287 0.053 0.000 0.863 116 K CB 0.667 33.189 32.500 0.038 0.000 1.107 116 K HN 0.547 nan 8.250 nan 0.000 0.436 117 N N -0.854 117.877 118.700 0.052 0.000 2.882 117 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 117 N C -1.293 174.263 175.510 0.078 0.000 1.079 117 N CA 1.086 54.182 53.050 0.077 0.000 0.800 117 N CB -1.413 37.170 38.487 0.159 0.000 1.124 117 N HN 0.406 nan 8.380 nan 0.000 0.557 118 S N 0.359 116.075 115.700 0.028 0.000 2.545 118 S HA 0.237 4.707 4.470 -0.001 0.000 0.275 118 S C 1.056 175.586 174.600 -0.117 0.000 1.299 118 S CA -0.218 57.993 58.200 0.018 0.000 1.048 118 S CB 0.694 63.918 63.200 0.040 0.000 0.938 118 S HN 0.249 nan 8.310 nan 0.000 0.496 119 D N 4.472 124.764 120.400 -0.181 0.000 2.323 119 D HA 0.043 4.683 4.640 -0.001 0.000 0.209 119 D C 1.884 178.099 176.300 -0.142 0.000 0.973 119 D CA 0.854 54.693 54.000 -0.269 0.000 0.874 119 D CB -0.758 39.785 40.800 -0.428 0.000 0.930 119 D HN 0.522 nan 8.370 nan 0.000 0.521 120 A N 2.528 125.302 122.820 -0.077 0.000 1.884 120 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 120 A C 0.175 177.733 177.584 -0.044 0.000 1.197 120 A CA 2.229 54.233 52.037 -0.054 0.000 0.637 120 A CB -1.723 17.273 19.000 -0.007 0.000 0.827 120 A HN 0.301 nan 8.150 nan 0.000 0.450 121 P HA -0.174 nan 4.420 nan 0.000 0.216 121 P C 1.732 179.066 177.300 0.057 0.000 1.153 121 P CA 1.265 64.373 63.100 0.013 0.000 0.848 121 P CB -0.311 31.397 31.700 0.013 0.000 0.787 122 F N 1.148 121.018 119.950 -0.133 0.000 2.126 122 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 122 F C 1.887 177.599 175.800 -0.146 0.000 1.096 122 F CA 1.072 58.986 58.000 -0.142 0.000 1.255 122 F CB -0.278 38.607 39.000 -0.192 0.000 0.997 122 F HN -0.154 nan 8.300 nan 0.000 0.479 123 N N 0.718 119.233 118.700 -0.309 0.000 2.142 123 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 123 N C 1.878 177.249 175.510 -0.231 0.000 1.023 123 N CA 0.952 53.746 53.050 -0.426 0.000 0.852 123 N CB -0.533 37.695 38.487 -0.431 0.000 0.998 123 N HN 0.245 nan 8.380 nan 0.000 0.424 124 L N 1.352 122.502 121.223 -0.121 0.000 2.046 124 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 124 L C 2.179 179.020 176.870 -0.049 0.000 1.077 124 L CA 1.330 56.132 54.840 -0.065 0.000 0.747 124 L CB -0.898 41.142 42.059 -0.031 0.000 0.896 124 L HN 0.211 nan 8.230 nan 0.000 0.432 125 R N -0.996 119.488 120.500 -0.026 0.000 2.081 125 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 125 R C 2.107 178.400 176.300 -0.011 0.000 1.131 125 R CA 1.852 57.958 56.100 0.011 0.000 0.960 125 R CB -0.485 29.861 30.300 0.076 0.000 0.856 125 R HN 0.374 nan 8.270 nan 0.000 0.436 126 T N 0.837 115.338 114.554 -0.087 0.000 2.746 126 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 126 T C 1.963 176.626 174.700 -0.062 0.000 1.039 126 T CA 1.314 63.345 62.100 -0.114 0.000 1.142 126 T CB -0.203 68.472 68.868 -0.321 0.000 0.866 126 T HN 0.361 nan 8.240 nan 0.000 0.444 127 A N 1.614 124.388 122.820 -0.076 0.000 1.902 127 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 127 A C 2.217 179.821 177.584 0.034 0.000 1.181 127 A CA 1.046 53.070 52.037 -0.020 0.000 0.623 127 A CB -0.645 18.330 19.000 -0.041 0.000 0.818 127 A HN 0.320 nan 8.150 nan 0.000 0.443 128 L N -0.343 120.885 121.223 0.008 0.000 2.027 128 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 128 L C 2.406 179.284 176.870 0.013 0.000 1.074 128 L CA 2.125 56.969 54.840 0.007 0.000 0.745 128 L CB -1.599 40.459 42.059 -0.001 0.000 0.898 128 L HN 0.606 nan 8.230 nan 0.000 0.433 129 E N -0.708 119.507 120.200 0.024 0.000 2.160 129 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 129 E C 2.184 178.809 176.600 0.041 0.000 0.991 129 E CA 1.144 57.559 56.400 0.026 0.000 0.810 129 E CB -0.088 29.634 29.700 0.037 0.000 0.742 129 E HN 0.332 nan 8.360 nan 0.000 0.466 130 F N 0.282 120.171 119.950 -0.102 0.000 2.206 130 F HA -0.112 4.414 4.527 -0.000 0.000 0.298 130 F C 1.898 177.611 175.800 -0.144 0.000 1.090 130 F CA 0.849 58.763 58.000 -0.143 0.000 1.323 130 F CB -0.153 38.734 39.000 -0.189 0.000 1.028 130 F HN -0.146 nan 8.300 nan 0.000 0.492 131 V N 0.223 120.058 119.914 -0.132 0.000 2.720 131 V HA -0.258 3.861 4.120 -0.001 0.000 0.256 131 V C 2.089 178.048 176.094 -0.225 0.000 1.082 131 V CA 1.609 63.779 62.300 -0.217 0.000 1.101 131 V CB -0.805 30.969 31.823 -0.082 0.000 0.693 131 V HN 0.146 nan 8.190 nan 0.000 0.479 132 K N -0.040 120.255 120.400 -0.175 0.000 2.366 132 K HA 0.102 4.422 4.320 -0.001 0.000 0.198 132 K C 1.585 178.076 176.600 -0.182 0.000 1.044 132 K CA 0.551 56.756 56.287 -0.137 0.000 0.973 132 K CB -0.274 32.176 32.500 -0.084 0.000 0.767 132 K HN 0.245 nan 8.250 nan 0.000 0.475 133 L N -0.313 120.735 121.223 -0.292 0.000 2.610 133 L HA 0.109 4.448 4.340 -0.001 0.000 0.232 133 L C 0.971 177.646 176.870 -0.325 0.000 1.149 133 L CA 1.185 55.836 54.840 -0.315 0.000 0.872 133 L CB -1.467 40.330 42.059 -0.438 0.000 0.992 133 L HN 0.437 nan 8.230 nan 0.000 0.447 134 G N 1.110 109.716 108.800 -0.323 0.000 2.233 134 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.270 134 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.270 134 G C 0.522 175.252 174.900 -0.282 0.000 1.011 134 G CA 0.135 45.083 45.100 -0.253 0.000 0.762 134 G HN 0.405 nan 8.290 nan 0.000 0.511 135 I N 1.770 122.067 120.570 -0.454 0.000 2.281 135 I HA 0.195 4.365 4.170 -0.001 0.000 0.293 135 I C 1.417 177.387 176.117 -0.245 0.000 1.085 135 I CA -0.748 60.338 61.300 -0.357 0.000 1.257 135 I CB 0.242 37.976 38.000 -0.443 0.000 1.430 135 I HN 0.347 nan 8.210 nan 0.000 0.489 136 R N 5.337 125.746 120.500 -0.153 0.000 2.774 136 R HA 0.725 5.065 4.340 -0.001 0.000 0.269 136 R C 0.319 176.534 176.300 -0.142 0.000 1.068 136 R CA -0.192 55.812 56.100 -0.160 0.000 1.180 136 R CB 0.520 30.661 30.300 -0.265 0.000 1.077 136 R HN 0.720 nan 8.270 nan 0.000 0.513 137 G N 0.387 109.032 108.800 -0.257 0.000 2.334 137 G HA2 0.083 4.043 3.960 -0.001 0.000 0.315 137 G HA3 0.083 4.043 3.960 -0.001 0.000 0.315 137 G C -1.270 173.471 174.900 -0.264 0.000 1.284 137 G CA -0.814 44.006 45.100 -0.466 0.000 0.985 137 G HN 0.545 nan 8.290 nan 0.000 0.504 138 I N 1.192 121.444 120.570 -0.530 0.000 2.382 138 I HA 0.571 4.741 4.170 -0.001 0.000 0.286 138 I C -0.613 175.102 176.117 -0.671 0.000 1.002 138 I CA -0.619 60.441 61.300 -0.399 0.000 1.135 138 I CB 1.259 39.073 38.000 -0.309 0.000 1.288 138 I HN 0.506 nan 8.210 nan 0.000 0.448 139 Y N 5.551 125.792 120.300 -0.097 0.000 2.665 139 Y HA 0.668 5.217 4.550 -0.001 0.000 0.336 139 Y C -0.241 175.528 175.900 -0.218 0.000 1.085 139 Y CA -0.987 57.018 58.100 -0.159 0.000 1.096 139 Y CB 1.853 40.187 38.460 -0.211 0.000 1.301 139 Y HN 0.248 nan 8.280 nan 0.000 0.493 140 I N 1.174 121.691 120.570 -0.088 0.000 2.608 140 I HA 0.728 4.898 4.170 -0.001 0.000 0.295 140 I C -0.938 175.069 176.117 -0.182 0.000 1.049 140 I CA -0.945 60.228 61.300 -0.212 0.000 1.063 140 I CB 1.991 39.746 38.000 -0.408 0.000 1.248 140 I HN 0.714 nan 8.210 nan 0.000 0.424 141 A N 6.069 128.797 122.820 -0.153 0.000 2.355 141 A HA 0.885 5.204 4.320 -0.001 0.000 0.317 141 A C -1.405 176.179 177.584 -0.000 0.000 1.094 141 A CA -0.365 51.582 52.037 -0.151 0.000 0.764 141 A CB 1.206 20.084 19.000 -0.203 0.000 1.230 141 A HN 0.592 nan 8.150 nan 0.000 0.448 142 F N 1.551 121.377 119.950 -0.207 0.000 2.690 142 F HA 0.326 4.852 4.527 -0.001 0.000 0.311 142 F C 0.529 176.253 175.800 -0.126 0.000 1.111 142 F CA -0.237 57.687 58.000 -0.127 0.000 1.003 142 F CB 1.365 40.389 39.000 0.040 0.000 1.283 142 F HN 0.839 nan 8.300 nan 0.000 0.442 143 N N 3.057 121.521 118.700 -0.394 0.000 2.701 143 N HA -0.235 4.505 4.740 -0.001 0.000 0.252 143 N C 0.758 176.202 175.510 -0.109 0.000 1.002 143 N CA 1.195 54.141 53.050 -0.173 0.000 0.758 143 N CB -0.662 37.917 38.487 0.153 0.000 0.937 143 N HN 1.486 nan 8.380 nan 0.000 0.538 144 G N -0.648 107.896 108.800 -0.427 0.000 2.143 144 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.249 144 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.249 144 G C -0.270 174.590 174.900 -0.067 0.000 0.981 144 G CA 0.887 45.897 45.100 -0.151 0.000 0.665 144 G HN 0.583 nan 8.290 nan 0.000 0.528 145 K N -0.471 119.876 120.400 -0.088 0.000 2.426 145 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 145 K C -0.237 176.283 176.600 -0.133 0.000 0.941 145 K CA -0.948 55.306 56.287 -0.055 0.000 0.808 145 K CB 3.156 35.673 32.500 0.028 0.000 1.265 145 K HN 0.060 nan 8.250 nan 0.000 0.432 149 G N 2.362 110.961 108.800 -0.335 0.000 2.469 149 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 149 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 149 G C 0.988 175.682 174.900 -0.343 0.000 1.150 149 G CA 1.483 46.383 45.100 -0.333 0.000 0.763 149 G HN 1.106 nan 8.290 nan 0.000 0.561 150 V N -2.358 117.316 119.914 -0.401 0.000 3.510 150 V HA 0.278 4.398 4.120 -0.001 0.000 0.270 150 V C 2.058 177.969 176.094 -0.305 0.000 1.201 150 V CA 0.838 62.895 62.300 -0.405 0.000 1.166 150 V CB -0.258 31.247 31.823 -0.531 0.000 0.825 150 V HN 0.157 nan 8.190 nan 0.000 0.484 151 R N 0.675 121.017 120.500 -0.264 0.000 2.404 151 R HA 0.528 4.867 4.340 -0.001 0.000 0.237 151 R C 0.879 177.134 176.300 -0.075 0.000 0.907 151 R CA 0.652 56.647 56.100 -0.174 0.000 1.063 151 R CB 0.527 30.705 30.300 -0.203 0.000 1.134 151 R HN 0.552 nan 8.270 nan 0.000 0.529 152 A N 0.963 123.725 122.820 -0.097 0.000 2.354 152 A HA 0.515 4.835 4.320 -0.001 0.000 0.269 152 A C -0.162 177.421 177.584 -0.002 0.000 1.109 152 A CA 0.119 52.140 52.037 -0.026 0.000 0.800 152 A CB 0.801 19.741 19.000 -0.101 0.000 1.045 152 A HN 0.065 nan 8.150 nan 0.000 0.489 153 S N 0.154 115.904 115.700 0.084 0.000 2.540 153 S HA 0.420 4.890 4.470 -0.001 0.000 0.275 153 S C -0.755 173.839 174.600 -0.010 0.000 1.123 153 S CA -0.691 57.521 58.200 0.021 0.000 0.907 153 S CB 1.259 64.412 63.200 -0.079 0.000 1.081 153 S HN 0.712 nan 8.310 nan 0.000 0.476 154 K N 3.751 124.055 120.400 -0.161 0.000 2.285 154 K HA 0.372 4.692 4.320 -0.001 0.000 0.286 154 K C 0.786 177.186 176.600 -0.333 0.000 1.072 154 K CA -0.223 55.724 56.287 -0.566 0.000 0.913 154 K CB 0.083 32.207 32.500 -0.627 0.000 1.067 154 K HN 0.707 nan 8.250 nan 0.000 0.479 155 I N 0.535 120.917 120.570 -0.314 0.000 4.139 155 I HA 0.280 4.450 4.170 -0.001 0.000 0.335 155 I C 0.138 176.158 176.117 -0.162 0.000 1.327 155 I CA -0.540 60.642 61.300 -0.195 0.000 1.112 155 I CB 0.436 38.348 38.000 -0.147 0.000 1.058 155 I HN 0.280 nan 8.210 nan 0.000 0.396 156 R N 1.759 122.137 120.500 -0.204 0.000 2.621 156 R HA 0.505 4.845 4.340 -0.001 0.000 0.292 156 R C -0.141 176.066 176.300 -0.155 0.000 0.969 156 R CA -0.319 55.698 56.100 -0.138 0.000 0.887 156 R CB 2.405 32.648 30.300 -0.095 0.000 1.180 156 R HN 0.392 nan 8.270 nan 0.000 0.450 160 F N -0.332 119.695 119.950 0.128 0.000 2.236 160 F HA -0.056 4.471 4.527 -0.001 0.000 0.302 160 F C 1.812 177.775 175.800 0.272 0.000 1.073 160 F CA 0.925 59.031 58.000 0.176 0.000 1.336 160 F CB 0.434 39.500 39.000 0.111 0.000 1.040 160 F HN 0.342 nan 8.300 nan 0.000 0.507 161 D N 0.311 120.934 120.400 0.371 0.000 3.134 161 D HA 0.220 4.860 4.640 -0.001 0.000 0.248 161 D C 1.270 177.691 176.300 0.200 0.000 1.273 161 D CA 0.160 54.342 54.000 0.302 0.000 0.904 161 D CB 0.176 41.096 40.800 0.201 0.000 1.089 161 D HN 0.149 nan 8.370 nan 0.000 0.478 162 A N 0.401 123.347 122.820 0.210 0.000 2.015 162 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 162 A C 0.581 177.853 177.584 -0.521 0.000 1.163 162 A CA 0.655 52.574 52.037 -0.197 0.000 0.646 162 A CB -0.161 18.631 19.000 -0.346 0.000 0.806 162 A HN 0.305 nan 8.150 nan 0.000 0.448 163 F N -1.189 118.699 119.950 -0.104 0.000 2.470 163 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 163 F C 0.265 176.060 175.800 -0.008 0.000 1.072 163 F CA -0.808 57.119 58.000 -0.122 0.000 0.989 163 F CB 1.501 40.368 39.000 -0.221 0.000 1.193 163 F HN 0.188 nan 8.300 nan 0.000 0.481 164 E N 0.046 120.350 120.200 0.173 0.000 2.383 164 E HA 0.397 4.747 4.350 -0.001 0.000 0.275 164 E C -1.580 175.107 176.600 0.146 0.000 0.918 164 E CA -0.722 55.769 56.400 0.152 0.000 0.764 164 E CB 1.981 31.759 29.700 0.131 0.000 1.252 164 E HN 0.438 nan 8.360 nan 0.000 0.449 165 S N 3.878 119.673 115.700 0.159 0.000 2.411 165 S HA 0.331 4.801 4.470 -0.001 0.000 0.294 165 S C -0.288 174.429 174.600 0.195 0.000 1.115 165 S CA -0.738 57.563 58.200 0.169 0.000 1.071 165 S CB -0.039 63.289 63.200 0.213 0.000 0.967 165 S HN 0.365 nan 8.310 nan 0.000 0.488 166 I N 5.856 126.520 120.570 0.156 0.000 2.337 166 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 166 I C 0.700 176.933 176.117 0.195 0.000 1.046 166 I CA 0.037 61.443 61.300 0.178 0.000 1.324 166 I CB -0.199 37.832 38.000 0.052 0.000 1.409 166 I HN 0.727 nan 8.210 nan 0.000 0.494 167 N N 4.625 123.465 118.700 0.233 0.000 2.741 167 N HA -0.296 4.444 4.740 -0.001 0.000 0.251 167 N C -0.691 174.957 175.510 0.230 0.000 1.112 167 N CA 0.940 54.099 53.050 0.182 0.000 0.750 167 N CB -1.519 37.055 38.487 0.144 0.000 1.119 167 N HN 0.757 nan 8.380 nan 0.000 0.561 168 Y N -0.726 119.608 120.300 0.056 0.000 2.521 168 Y HA 0.408 4.958 4.550 -0.001 0.000 0.328 168 Y C -2.622 173.316 175.900 0.063 0.000 1.151 168 Y CA -1.479 56.652 58.100 0.051 0.000 1.054 168 Y CB 1.806 40.308 38.460 0.070 0.000 1.338 168 Y HN -0.163 nan 8.280 nan 0.000 0.453 169 P HA 0.102 nan 4.420 nan 0.000 0.274 169 P C -0.889 176.509 177.300 0.163 0.000 1.231 169 P CA -0.086 62.930 63.100 -0.139 0.000 0.790 169 P CB 0.935 32.414 31.700 -0.368 0.000 0.951 170 N N 0.833 119.632 118.700 0.166 0.000 2.441 170 N HA 0.004 4.743 4.740 -0.001 0.000 0.251 170 N C 1.445 177.106 175.510 0.252 0.000 1.242 170 N CA -0.146 53.020 53.050 0.194 0.000 0.898 170 N CB 0.501 39.053 38.487 0.108 0.000 1.100 170 N HN 0.141 nan 8.380 nan 0.000 0.443 171 V N 0.398 120.394 119.914 0.137 0.000 2.446 171 V HA 0.098 4.218 4.120 -0.001 0.000 0.244 171 V C 0.878 176.956 176.094 -0.027 0.000 1.039 171 V CA 1.426 63.691 62.300 -0.058 0.000 1.045 171 V CB -0.395 31.390 31.823 -0.064 0.000 0.681 171 V HN 0.802 nan 8.190 nan 0.000 0.459 172 A N -0.606 122.177 122.820 -0.062 0.000 2.498 172 A HA 0.806 5.126 4.320 -0.001 0.000 0.298 172 A C -0.843 176.724 177.584 -0.028 0.000 1.075 172 A CA -0.505 51.510 52.037 -0.037 0.000 0.714 172 A CB 1.958 20.917 19.000 -0.069 0.000 1.299 172 A HN 0.298 nan 8.150 nan 0.000 0.407 173 E N 0.172 120.376 120.200 0.008 0.000 2.392 173 E HA 0.391 4.741 4.350 -0.001 0.000 0.279 173 E C -1.576 175.047 176.600 0.039 0.000 0.964 173 E CA -0.845 55.568 56.400 0.023 0.000 0.777 173 E CB 2.064 31.787 29.700 0.039 0.000 1.249 173 E HN 0.499 nan 8.360 nan 0.000 0.449 174 I N 2.687 123.293 120.570 0.060 0.000 2.533 174 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 174 I C -0.397 175.755 176.117 0.058 0.000 1.109 174 I CA 0.367 61.714 61.300 0.079 0.000 1.412 174 I CB 0.083 38.168 38.000 0.141 0.000 1.396 174 I HN 0.130 nan 8.210 nan 0.000 0.543 175 K N 5.663 126.090 120.400 0.045 0.000 2.463 175 K HA 0.251 4.570 4.320 -0.001 0.000 0.255 175 K C -0.477 176.138 176.600 0.024 0.000 0.942 175 K CA -0.567 55.739 56.287 0.032 0.000 0.814 175 K CB 1.483 33.999 32.500 0.027 0.000 1.122 175 K HN 0.557 nan 8.250 nan 0.000 0.425 176 D N 2.481 122.892 120.400 0.018 0.000 2.733 176 D HA -0.210 4.429 4.640 -0.001 0.000 0.232 176 D C -0.809 175.496 176.300 0.008 0.000 1.161 176 D CA 1.102 55.107 54.000 0.009 0.000 0.653 176 D CB -0.533 40.271 40.800 0.007 0.000 1.052 176 D HN 0.712 nan 8.370 nan 0.000 0.424 177 D N -1.821 118.588 120.400 0.014 0.000 3.017 177 D HA -0.189 4.451 4.640 -0.001 0.000 0.220 177 D C 0.095 176.412 176.300 0.029 0.000 1.141 177 D CA 1.493 55.502 54.000 0.015 0.000 0.848 177 D CB -1.041 39.754 40.800 -0.008 0.000 1.102 177 D HN 0.490 nan 8.370 nan 0.000 0.427 178 K N 0.226 120.648 120.400 0.037 0.000 2.535 178 K HA 0.496 4.816 4.320 -0.001 0.000 0.251 178 K C -0.962 175.664 176.600 0.043 0.000 0.942 178 K CA -0.612 55.697 56.287 0.037 0.000 0.798 178 K CB 1.323 33.835 32.500 0.021 0.000 1.267 178 K HN 0.048 nan 8.250 nan 0.000 0.434 179 L N 3.742 124.994 121.223 0.049 0.000 2.540 179 L HA 0.193 4.532 4.340 -0.001 0.000 0.276 179 L C 0.127 177.023 176.870 0.043 0.000 1.212 179 L CA 0.257 55.128 54.840 0.052 0.000 0.893 179 L CB 0.386 42.487 42.059 0.070 0.000 1.138 179 L HN 0.583 nan 8.230 nan 0.000 0.491 180 R N 3.648 124.173 120.500 0.042 0.000 2.480 180 R HA 0.424 4.764 4.340 -0.001 0.000 0.306 180 R C -0.965 175.362 176.300 0.044 0.000 0.958 180 R CA -0.585 55.536 56.100 0.035 0.000 0.861 180 R CB 1.016 31.334 30.300 0.031 0.000 1.171 180 R HN 0.366 nan 8.270 nan 0.000 0.445 181 I N 5.813 126.408 120.570 0.041 0.000 2.452 181 I HA 0.020 4.189 4.170 -0.001 0.000 0.287 181 I C 0.432 176.577 176.117 0.046 0.000 1.079 181 I CA 0.107 61.435 61.300 0.047 0.000 1.387 181 I CB 1.170 39.182 38.000 0.021 0.000 1.404 181 I HN 0.742 nan 8.210 nan 0.000 0.522 182 L N 6.811 128.074 121.223 0.066 0.000 2.307 182 L HA 0.137 4.477 4.340 -0.001 0.000 0.211 182 L C 0.166 177.148 176.870 0.187 0.000 1.099 182 L CA 0.707 55.612 54.840 0.109 0.000 0.816 182 L CB -1.155 40.986 42.059 0.136 0.000 0.952 182 L HN 0.893 nan 8.230 nan 0.000 0.455 183 H N -3.600 115.485 119.070 0.026 0.000 3.057 183 H HA 0.458 5.014 4.556 -0.001 0.000 0.308 183 H C -1.191 174.169 175.328 0.052 0.000 1.276 183 H CA -0.936 55.123 56.048 0.017 0.000 1.325 183 H CB 0.038 29.790 29.762 -0.017 0.000 1.963 183 H HN -0.124 nan 8.280 nan 0.000 0.524 184 I N 3.611 124.164 120.570 -0.028 0.000 2.307 184 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 184 I C -2.109 173.986 176.117 -0.037 0.000 1.021 184 I CA -2.027 59.237 61.300 -0.059 0.000 1.224 184 I CB 1.538 39.530 38.000 -0.014 0.000 1.376 184 I HN 0.467 nan 8.210 nan 0.000 0.470 185 P HA -0.008 nan 4.420 nan 0.000 0.261 185 P C -0.336 176.703 177.300 -0.435 0.000 1.203 185 P CA 0.082 63.014 63.100 -0.280 0.000 0.767 185 P CB 0.580 32.219 31.700 -0.103 0.000 0.785 186 D N 2.876 122.941 120.400 -0.558 0.000 2.587 186 D HA 0.013 4.653 4.640 -0.001 0.000 0.233 186 D C 0.480 176.562 176.300 -0.363 0.000 1.213 186 D CA -0.390 53.424 54.000 -0.309 0.000 0.827 186 D CB -0.329 40.404 40.800 -0.113 0.000 1.006 186 D HN 0.107 nan 8.370 nan 0.000 0.490 187 F N 1.045 120.867 119.950 -0.213 0.000 2.039 187 F HA 0.052 4.578 4.527 -0.001 0.000 0.294 187 F C 0.833 176.506 175.800 -0.211 0.000 1.130 187 F CA -0.377 57.446 58.000 -0.295 0.000 1.189 187 F CB -1.877 36.804 39.000 -0.533 0.000 0.983 187 F HN -0.143 nan 8.300 nan 0.000 0.471 188 Y N 1.292 121.704 120.300 0.187 0.000 3.079 188 Y HA 0.053 4.603 4.550 -0.001 0.000 0.368 188 Y C 1.206 177.166 175.900 0.101 0.000 1.224 188 Y CA -0.117 58.053 58.100 0.117 0.000 1.599 188 Y CB -0.834 37.668 38.460 0.070 0.000 1.098 188 Y HN 0.176 nan 8.280 nan 0.000 0.588 189 G N 2.295 111.247 108.800 0.252 0.000 2.543 189 G HA2 0.151 4.110 3.960 -0.001 0.000 0.267 189 G HA3 0.151 4.110 3.960 -0.001 0.000 0.267 189 G C 0.124 175.150 174.900 0.211 0.000 1.406 189 G CA -0.287 44.933 45.100 0.200 0.000 1.048 189 G HN 0.549 nan 8.290 nan 0.000 0.548 190 D N -0.639 119.875 120.400 0.190 0.000 2.255 190 D HA 0.006 4.646 4.640 -0.001 0.000 0.224 190 D C 1.061 177.511 176.300 0.250 0.000 0.997 190 D CA 0.424 54.540 54.000 0.192 0.000 0.906 190 D CB -0.324 40.567 40.800 0.151 0.000 1.047 190 D HN 0.492 nan 8.370 nan 0.000 0.458 191 E N 0.587 120.938 120.200 0.252 0.000 2.498 191 E HA -0.053 4.297 4.350 -0.001 0.000 0.252 191 E C -0.598 176.244 176.600 0.404 0.000 1.025 191 E CA -0.256 56.332 56.400 0.312 0.000 0.938 191 E CB 0.048 29.900 29.700 0.254 0.000 0.947 191 E HN -0.078 nan 8.360 nan 0.000 0.478 192 F N 6.600 126.733 119.950 0.304 0.000 2.382 192 F HA 0.456 4.983 4.527 -0.001 0.000 0.331 192 F C -0.824 175.185 175.800 0.349 0.000 1.121 192 F CA -0.417 57.714 58.000 0.219 0.000 1.183 192 F CB 0.448 39.550 39.000 0.169 0.000 1.207 192 F HN 0.411 nan 8.300 nan 0.000 0.555 193 F N 2.220 121.483 119.950 -1.145 0.000 2.708 193 F HA 0.486 5.013 4.527 -0.001 0.000 0.309 193 F C -1.526 173.794 175.800 -0.800 0.000 1.120 193 F CA -0.973 56.533 58.000 -0.823 0.000 0.978 193 F CB 0.284 39.129 39.000 -0.260 0.000 1.283 193 F HN 0.572 nan 8.300 nan 0.000 0.439 194 S N 1.097 116.648 115.700 -0.249 0.000 2.578 194 S HA 0.543 5.013 4.470 -0.001 0.000 0.283 194 S C -0.987 173.740 174.600 0.212 0.000 1.195 194 S CA -0.382 57.772 58.200 -0.076 0.000 1.050 194 S CB 1.637 64.860 63.200 0.039 0.000 1.012 194 S HN 0.809 nan 8.310 nan 0.000 0.511 195 D N 2.510 123.053 120.400 0.238 0.000 2.861 195 D HA 0.272 4.912 4.640 -0.001 0.000 0.357 195 D C -0.533 176.016 176.300 0.415 0.000 1.250 195 D CA -0.352 53.877 54.000 0.381 0.000 0.802 195 D CB 0.068 41.220 40.800 0.587 0.000 1.141 195 D HN 0.661 nan 8.370 nan 0.000 0.489 196 I N 3.167 123.913 120.570 0.293 0.000 2.453 196 I HA 0.039 4.209 4.170 -0.001 0.000 0.300 196 I C 0.622 176.944 176.117 0.341 0.000 1.159 196 I CA 0.376 61.866 61.300 0.316 0.000 1.379 196 I CB -0.294 37.849 38.000 0.239 0.000 1.460 196 I HN 0.071 nan 8.210 nan 0.000 0.601 197 K N 6.950 127.628 120.400 0.463 0.000 2.607 197 K HA 0.553 4.873 4.320 -0.001 0.000 0.287 197 K C -1.791 175.112 176.600 0.504 0.000 0.996 197 K CA -0.766 55.719 56.287 0.330 0.000 0.876 197 K CB 2.639 35.218 32.500 0.132 0.000 1.496 197 K HN 0.365 nan 8.250 nan 0.000 0.415 198 Y N -2.094 118.310 120.300 0.173 0.000 2.717 198 Y HA 0.505 5.055 4.550 -0.001 0.000 0.345 198 Y C -2.011 173.956 175.900 0.112 0.000 1.187 198 Y CA -1.015 57.193 58.100 0.180 0.000 1.128 198 Y CB 0.839 39.473 38.460 0.290 0.000 1.360 198 Y HN 0.721 nan 8.280 nan 0.000 0.467 199 E N 4.047 124.317 120.200 0.117 0.000 2.145 199 E HA 0.540 4.890 4.350 -0.001 0.000 0.262 199 E C -2.442 174.290 176.600 0.220 0.000 0.883 199 E CA -2.596 53.826 56.400 0.038 0.000 0.748 199 E CB 1.773 31.473 29.700 0.001 0.000 1.140 199 E HN 0.473 nan 8.360 nan 0.000 0.417 200 P HA 0.014 nan 4.420 nan 0.000 0.240 200 P C -0.172 177.228 177.300 0.167 0.000 1.190 200 P CA 0.201 63.479 63.100 0.297 0.000 0.781 200 P CB 0.323 32.217 31.700 0.324 0.000 0.931 201 K N 1.807 122.256 120.400 0.082 0.000 2.150 201 K HA 0.303 4.623 4.320 -0.001 0.000 0.261 201 K C -0.255 176.437 176.600 0.155 0.000 1.127 201 K CA -0.347 55.956 56.287 0.026 0.000 0.989 201 K CB -0.087 32.302 32.500 -0.184 0.000 1.475 201 K HN -0.070 nan 8.250 nan 0.000 0.391 202 V N 1.085 121.165 119.914 0.277 0.000 3.001 202 V HA 0.598 4.718 4.120 -0.001 0.000 0.314 202 V C -0.980 175.292 176.094 0.297 0.000 1.099 202 V CA -1.207 61.271 62.300 0.296 0.000 0.989 202 V CB 1.966 33.894 31.823 0.175 0.000 1.040 202 V HN 0.473 nan 8.190 nan 0.000 0.434 203 L N 2.784 124.059 121.223 0.088 0.000 2.362 203 L HA 0.707 5.047 4.340 -0.001 0.000 0.275 203 L C -1.146 175.681 176.870 -0.072 0.000 0.998 203 L CA -0.701 54.053 54.840 -0.143 0.000 0.820 203 L CB 2.114 43.848 42.059 -0.540 0.000 1.270 203 L HN 0.698 nan 8.230 nan 0.000 0.415 204 V N 6.057 125.945 119.914 -0.042 0.000 2.384 204 V HA 0.485 4.604 4.120 -0.001 0.000 0.287 204 V C -0.021 176.045 176.094 -0.046 0.000 1.020 204 V CA -0.358 61.929 62.300 -0.022 0.000 0.850 204 V CB 1.763 33.602 31.823 0.025 0.000 0.987 204 V HN 0.539 nan 8.190 nan 0.000 0.436 205 I N 4.230 124.766 120.570 -0.057 0.000 2.545 205 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 205 I C -0.066 176.016 176.117 -0.059 0.000 1.040 205 I CA -0.652 60.611 61.300 -0.061 0.000 1.068 205 I CB 2.139 40.093 38.000 -0.076 0.000 1.251 205 I HN 0.487 nan 8.210 nan 0.000 0.424 206 K N 6.474 126.843 120.400 -0.052 0.000 2.234 206 K HA 0.496 4.815 4.320 -0.001 0.000 0.282 206 K C -0.859 175.688 176.600 -0.090 0.000 1.039 206 K CA -0.537 55.712 56.287 -0.064 0.000 0.928 206 K CB 0.827 33.309 32.500 -0.031 0.000 1.039 206 K HN 0.540 nan 8.250 nan 0.000 0.470 207 L N 6.519 127.635 121.223 -0.179 0.000 2.397 207 L HA 0.351 4.691 4.340 -0.001 0.000 0.271 207 L C 0.397 177.180 176.870 -0.145 0.000 1.148 207 L CA -0.390 54.305 54.840 -0.242 0.000 0.825 207 L CB 0.279 42.023 42.059 -0.525 0.000 1.117 207 L HN 0.630 nan 8.230 nan 0.000 0.456 208 I N 0.128 120.712 120.570 0.023 0.000 3.095 208 I HA 0.569 4.739 4.170 -0.001 0.000 0.310 208 I C -2.708 173.543 176.117 0.224 0.000 1.196 208 I CA -2.801 58.612 61.300 0.188 0.000 0.985 208 I CB 1.970 40.029 38.000 0.099 0.000 1.250 208 I HN 0.253 nan 8.210 nan 0.000 0.446 209 P HA 0.224 nan 4.420 nan 0.000 0.267 209 P C 0.675 178.021 177.300 0.077 0.000 1.209 209 P CA 1.068 64.244 63.100 0.127 0.000 0.763 209 P CB 0.658 32.385 31.700 0.044 0.000 0.816 210 G N 2.690 111.531 108.800 0.069 0.000 2.199 210 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 210 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 210 G C 0.144 175.070 174.900 0.043 0.000 0.982 210 G CA -0.460 44.668 45.100 0.046 0.000 0.632 210 G HN 0.574 nan 8.290 nan 0.000 0.529 211 L N 1.915 123.166 121.223 0.048 0.000 2.578 211 L HA 0.371 4.711 4.340 -0.001 0.000 0.279 211 L C 1.109 177.997 176.870 0.030 0.000 1.227 211 L CA 1.007 55.865 54.840 0.030 0.000 0.900 211 L CB 0.815 42.883 42.059 0.016 0.000 1.144 211 L HN 0.452 nan 8.230 nan 0.000 0.496 212 S N 2.703 118.416 115.700 0.022 0.000 2.687 212 S HA 0.430 4.900 4.470 -0.001 0.000 0.283 212 S C 0.989 175.599 174.600 0.016 0.000 1.170 212 S CA -0.100 58.116 58.200 0.026 0.000 1.008 212 S CB 1.728 64.941 63.200 0.021 0.000 1.026 212 S HN 0.794 nan 8.310 nan 0.000 0.541 213 G N 1.160 109.973 108.800 0.021 0.000 2.744 213 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.211 213 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.211 213 G C 0.951 175.849 174.900 -0.003 0.000 1.143 213 G CA 0.727 45.831 45.100 0.006 0.000 0.788 213 G HN 0.892 nan 8.290 nan 0.000 0.534 214 D N 1.536 121.938 120.400 0.002 0.000 2.133 214 D HA -0.227 4.412 4.640 -0.001 0.000 0.192 214 D C 2.064 178.358 176.300 -0.010 0.000 1.001 214 D CA 0.789 54.789 54.000 -0.001 0.000 0.844 214 D CB -0.551 40.251 40.800 0.003 0.000 0.944 214 D HN 0.273 nan 8.370 nan 0.000 0.447 215 I N 0.043 120.603 120.570 -0.018 0.000 2.493 215 I HA -0.155 4.015 4.170 -0.001 0.000 0.254 215 I C 2.114 178.202 176.117 -0.049 0.000 1.160 215 I CA 0.656 61.936 61.300 -0.034 0.000 1.445 215 I CB 0.044 38.019 38.000 -0.043 0.000 1.086 215 I HN -0.059 nan 8.210 nan 0.000 0.433 216 V N 0.786 120.675 119.914 -0.042 0.000 2.488 216 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 216 V C 2.640 178.716 176.094 -0.029 0.000 1.046 216 V CA 1.678 63.949 62.300 -0.048 0.000 1.053 216 V CB -0.813 30.983 31.823 -0.045 0.000 0.679 216 V HN 0.411 nan 8.190 nan 0.000 0.458 217 R N 0.419 120.908 120.500 -0.018 0.000 2.081 217 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 217 R C 2.117 178.420 176.300 0.005 0.000 1.131 217 R CA 1.719 57.815 56.100 -0.007 0.000 0.960 217 R CB -0.122 30.175 30.300 -0.005 0.000 0.856 217 R HN 0.479 nan 8.270 nan 0.000 0.436 218 E N 0.297 120.499 120.200 0.004 0.000 2.208 218 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 218 E C 1.829 178.458 176.600 0.049 0.000 0.988 218 E CA 0.937 57.350 56.400 0.021 0.000 0.828 218 E CB -0.156 29.553 29.700 0.016 0.000 0.763 218 E HN 0.445 nan 8.360 nan 0.000 0.478 219 A N 1.432 124.266 122.820 0.024 0.000 1.972 219 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 219 A C 2.238 179.944 177.584 0.202 0.000 1.169 219 A CA 1.128 53.213 52.037 0.079 0.000 0.635 219 A CB -0.522 18.388 19.000 -0.150 0.000 0.810 219 A HN 0.247 nan 8.150 nan 0.000 0.446 220 L N -0.413 120.868 121.223 0.097 0.000 2.046 220 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 220 L C 2.399 179.308 176.870 0.066 0.000 1.077 220 L CA 2.157 57.044 54.840 0.078 0.000 0.747 220 L CB -0.507 41.572 42.059 0.033 0.000 0.896 220 L HN 0.387 nan 8.230 nan 0.000 0.432 221 R N -0.712 119.821 120.500 0.056 0.000 2.092 221 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 221 R C 2.091 178.418 176.300 0.046 0.000 1.119 221 R CA 1.346 57.469 56.100 0.039 0.000 0.970 221 R CB -0.270 30.049 30.300 0.031 0.000 0.864 221 R HN 0.419 nan 8.270 nan 0.000 0.440 222 L N -0.471 120.806 121.223 0.091 0.000 2.610 222 L HA 0.069 4.408 4.340 -0.001 0.000 0.232 222 L C 1.081 177.951 176.870 -0.001 0.000 1.149 222 L CA 0.721 55.609 54.840 0.081 0.000 0.872 222 L CB 0.147 42.323 42.059 0.195 0.000 0.992 222 L HN 0.570 nan 8.230 nan 0.000 0.447 223 G N -1.568 107.239 108.800 0.011 0.000 2.141 223 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.231 223 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.231 223 G C -0.000 174.822 174.900 -0.130 0.000 0.984 223 G CA -0.561 44.498 45.100 -0.069 0.000 0.660 223 G HN 0.230 nan 8.290 nan 0.000 0.525 224 Y N 0.633 120.929 120.300 -0.007 0.000 2.511 224 Y HA 0.362 4.911 4.550 -0.000 0.000 0.332 224 Y C 1.735 177.630 175.900 -0.008 0.000 1.177 224 Y CA 0.347 58.445 58.100 -0.003 0.000 1.422 224 Y CB 0.806 39.266 38.460 -0.001 0.000 1.271 224 Y HN -0.076 nan 8.280 nan 0.000 0.550 225 K N 1.782 122.242 120.400 0.099 0.000 2.379 225 K HA 0.272 4.591 4.320 -0.001 0.000 0.194 225 K C 0.479 177.114 176.600 0.057 0.000 1.031 225 K CA 0.440 56.756 56.287 0.049 0.000 1.037 225 K CB 0.417 32.922 32.500 0.009 0.000 0.824 225 K HN 0.811 nan 8.250 nan 0.000 0.516 226 G N 0.385 109.246 108.800 0.103 0.000 2.703 226 G HA2 0.597 4.557 3.960 -0.001 0.000 0.294 226 G HA3 0.597 4.557 3.960 -0.001 0.000 0.294 226 G C -1.486 173.456 174.900 0.069 0.000 1.451 226 G CA -0.644 44.494 45.100 0.063 0.000 0.869 226 G HN -0.012 nan 8.290 nan 0.000 0.516 227 I N 1.373 121.956 120.570 0.022 0.000 2.478 227 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 227 I C -0.689 175.419 176.117 -0.015 0.000 1.042 227 I CA -0.685 60.608 61.300 -0.011 0.000 1.067 227 I CB 2.232 40.209 38.000 -0.037 0.000 1.233 227 I HN 0.236 nan 8.210 nan 0.000 0.431 228 I N 6.922 127.483 120.570 -0.014 0.000 2.339 228 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 228 I C -0.543 175.554 176.117 -0.034 0.000 0.994 228 I CA -0.530 60.761 61.300 -0.015 0.000 1.191 228 I CB 1.366 39.370 38.000 0.006 0.000 1.343 228 I HN 0.282 nan 8.210 nan 0.000 0.458 229 L N 6.477 127.674 121.223 -0.043 0.000 2.272 229 L HA 0.396 4.736 4.340 -0.001 0.000 0.289 229 L C 0.289 177.117 176.870 -0.070 0.000 1.032 229 L CA -0.408 54.395 54.840 -0.063 0.000 0.810 229 L CB 1.148 43.166 42.059 -0.068 0.000 1.205 229 L HN 0.602 nan 8.230 nan 0.000 0.422 230 E N 2.737 122.890 120.200 -0.078 0.000 1.941 230 E HA 0.288 4.637 4.350 -0.001 0.000 0.275 230 E C 0.233 176.751 176.600 -0.137 0.000 1.113 230 E CA -0.372 55.981 56.400 -0.079 0.000 0.878 230 E CB 0.861 30.529 29.700 -0.053 0.000 1.070 230 E HN 0.757 nan 8.360 nan 0.000 0.399 231 G N 2.346 111.060 108.800 -0.144 0.000 2.588 231 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.281 231 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.281 231 G C 0.059 174.859 174.900 -0.167 0.000 1.236 231 G CA -0.248 44.707 45.100 -0.240 0.000 0.969 231 G HN 0.549 nan 8.290 nan 0.000 0.504 232 Y N 0.020 120.331 120.300 0.018 0.000 2.133 232 Y HA 0.166 4.716 4.550 -0.000 0.000 0.287 232 Y C 2.091 178.003 175.900 0.019 0.000 1.134 232 Y CA 1.344 59.458 58.100 0.024 0.000 1.133 232 Y CB -0.501 37.987 38.460 0.047 0.000 0.987 232 Y HN 0.639 nan 8.280 nan 0.000 0.502 233 G N -2.127 106.777 108.800 0.173 0.000 3.508 233 G HA2 0.117 4.077 3.960 -0.001 0.000 0.172 233 G HA3 0.117 4.077 3.960 -0.001 0.000 0.172 233 G C 0.413 175.296 174.900 -0.029 0.000 1.231 233 G CA 0.235 45.378 45.100 0.073 0.000 1.218 233 G HN -0.088 nan 8.290 nan 0.000 0.709 234 V N 0.833 120.658 119.914 -0.148 0.000 2.594 234 V HA 0.383 4.503 4.120 -0.001 0.000 0.253 234 V C 1.078 177.020 176.094 -0.253 0.000 1.069 234 V CA 2.522 64.666 62.300 -0.260 0.000 1.082 234 V CB -0.178 31.389 31.823 -0.426 0.000 0.680 234 V HN 1.965 nan 8.190 nan 0.000 0.469 235 G N -2.215 106.455 108.800 -0.217 0.000 2.350 235 G HA2 0.518 4.477 3.960 -0.001 0.000 0.274 235 G HA3 0.518 4.477 3.960 -0.001 0.000 0.274 235 G C -0.494 174.431 174.900 0.041 0.000 1.621 235 G CA -0.233 44.819 45.100 -0.080 0.000 0.935 235 G HN 1.128 nan 8.290 nan 0.000 0.694 236 G N -0.082 108.780 108.800 0.103 0.000 2.405 236 G HA2 0.573 4.533 3.960 -0.001 0.000 0.303 236 G HA3 0.573 4.533 3.960 -0.001 0.000 0.303 236 G C -1.200 173.787 174.900 0.144 0.000 1.644 236 G CA -0.704 44.502 45.100 0.176 0.000 0.899 236 G HN 1.012 nan 8.290 nan 0.000 0.667 237 I N 2.311 122.998 120.570 0.196 0.000 2.355 237 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 237 I C -2.091 174.151 176.117 0.209 0.000 0.999 237 I CA -2.132 59.287 61.300 0.198 0.000 1.163 237 I CB 2.467 40.628 38.000 0.268 0.000 1.316 237 I HN 0.151 nan 8.210 nan 0.000 0.454 238 P HA -0.074 nan 4.420 nan 0.000 0.264 238 P C -0.612 176.726 177.300 0.063 0.000 1.183 238 P CA 0.481 63.568 63.100 -0.021 0.000 0.763 238 P CB 0.141 31.868 31.700 0.045 0.000 0.807 239 Y N 0.345 120.673 120.300 0.046 0.000 2.610 239 Y HA 0.410 4.959 4.550 -0.001 0.000 0.254 239 Y C 0.459 176.364 175.900 0.009 0.000 1.110 239 Y CA -0.626 57.492 58.100 0.031 0.000 1.238 239 Y CB -0.122 38.225 38.460 -0.188 0.000 1.322 239 Y HN 0.072 nan 8.280 nan 0.000 0.547 240 R N 1.842 122.284 120.500 -0.097 0.000 2.196 240 R HA 0.470 4.809 4.340 -0.001 0.000 0.340 240 R C 0.898 177.206 176.300 0.014 0.000 1.043 240 R CA 0.536 56.626 56.100 -0.018 0.000 0.883 240 R CB 0.045 30.261 30.300 -0.139 0.000 1.078 240 R HN 0.704 nan 8.270 nan 0.000 0.462 241 G N 2.373 111.204 108.800 0.052 0.000 2.160 241 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 241 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 241 G C -0.062 174.867 174.900 0.049 0.000 1.008 241 G CA 0.671 45.796 45.100 0.041 0.000 0.724 241 G HN 0.739 nan 8.290 nan 0.000 0.514 242 T N -1.205 113.393 114.554 0.073 0.000 2.840 242 T HA 0.494 4.844 4.350 -0.001 0.000 0.317 242 T C 0.052 174.817 174.700 0.108 0.000 1.401 242 T CA 0.506 62.652 62.100 0.077 0.000 1.028 242 T CB 1.344 70.255 68.868 0.073 0.000 1.317 242 T HN 0.272 nan 8.240 nan 0.000 0.495 243 D N 2.810 123.264 120.400 0.091 0.000 2.342 243 D HA 0.049 4.689 4.640 -0.001 0.000 0.221 243 D C 1.709 178.074 176.300 0.107 0.000 1.101 243 D CA -0.227 53.834 54.000 0.102 0.000 0.837 243 D CB 0.003 40.841 40.800 0.065 0.000 0.938 243 D HN 0.304 nan 8.370 nan 0.000 0.508 244 L N -0.049 121.243 121.223 0.116 0.000 2.012 244 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 244 L C 1.975 178.919 176.870 0.122 0.000 1.073 244 L CA 1.529 56.426 54.840 0.096 0.000 0.748 244 L CB -0.851 41.261 42.059 0.088 0.000 0.891 244 L HN 0.085 nan 8.230 nan 0.000 0.431 245 F N 0.385 120.383 119.950 0.080 0.000 2.186 245 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 245 F C 2.486 178.323 175.800 0.062 0.000 1.090 245 F CA 1.911 59.968 58.000 0.096 0.000 1.307 245 F CB -0.323 38.793 39.000 0.193 0.000 1.019 245 F HN 0.382 nan 8.300 nan 0.000 0.489 246 E N 0.003 120.319 120.200 0.193 0.000 2.051 246 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 246 E C 2.175 178.736 176.600 -0.065 0.000 0.991 246 E CA 1.782 58.220 56.400 0.064 0.000 0.799 246 E CB -0.253 29.517 29.700 0.117 0.000 0.748 246 E HN 0.332 nan 8.360 nan 0.000 0.449 247 V N 0.736 120.629 119.914 -0.034 0.000 2.358 247 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 247 V C 2.508 178.540 176.094 -0.104 0.000 1.047 247 V CA 1.330 63.600 62.300 -0.051 0.000 1.035 247 V CB -0.167 31.644 31.823 -0.020 0.000 0.658 247 V HN 0.200 nan 8.190 nan 0.000 0.452 248 V N -0.177 119.648 119.914 -0.148 0.000 2.343 248 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 248 V C 2.577 178.522 176.094 -0.247 0.000 1.051 248 V CA 2.281 64.472 62.300 -0.182 0.000 1.036 248 V CB -0.825 30.886 31.823 -0.186 0.000 0.654 248 V HN 0.563 nan 8.190 nan 0.000 0.451 249 S N 0.831 116.289 115.700 -0.403 0.000 2.380 249 S HA -0.250 4.219 4.470 -0.001 0.000 0.229 249 S C 2.132 176.626 174.600 -0.177 0.000 1.043 249 S CA 2.092 60.079 58.200 -0.356 0.000 1.038 249 S CB -0.339 62.634 63.200 -0.379 0.000 0.872 249 S HN 0.862 nan 8.310 nan 0.000 0.456 250 S N 0.490 116.111 115.700 -0.132 0.000 2.475 250 S HA 0.203 4.673 4.470 -0.001 0.000 0.224 250 S C 1.678 176.238 174.600 -0.067 0.000 1.042 250 S CA -0.055 58.097 58.200 -0.080 0.000 0.935 250 S CB -0.293 62.874 63.200 -0.056 0.000 0.801 250 S HN 0.316 nan 8.310 nan 0.000 0.509 251 I N 3.924 124.451 120.570 -0.071 0.000 2.361 251 I HA -0.102 4.068 4.170 -0.001 0.000 0.251 251 I C 2.761 178.846 176.117 -0.053 0.000 1.133 251 I CA 1.585 62.854 61.300 -0.051 0.000 1.413 251 I CB -1.679 36.292 38.000 -0.048 0.000 1.073 251 I HN 0.569 nan 8.210 nan 0.000 0.424 252 S N 0.552 116.209 115.700 -0.073 0.000 2.500 252 S HA -0.128 4.341 4.470 -0.001 0.000 0.239 252 S C 1.629 176.198 174.600 -0.052 0.000 0.989 252 S CA 0.720 58.880 58.200 -0.066 0.000 0.951 252 S CB -0.338 62.810 63.200 -0.087 0.000 0.759 252 S HN 0.468 nan 8.310 nan 0.000 0.523 253 K N 0.067 120.437 120.400 -0.050 0.000 2.374 253 K HA 0.293 4.612 4.320 -0.001 0.000 0.196 253 K C 2.073 178.652 176.600 -0.034 0.000 1.023 253 K CA -0.107 56.156 56.287 -0.040 0.000 1.103 253 K CB 0.278 32.755 32.500 -0.039 0.000 0.848 253 K HN 0.321 nan 8.250 nan 0.000 0.528 254 R N 0.339 120.819 120.500 -0.033 0.000 2.164 254 R HA 0.283 4.623 4.340 -0.001 0.000 0.198 254 R C 1.020 177.305 176.300 -0.025 0.000 1.028 254 R CA 0.462 56.546 56.100 -0.027 0.000 1.083 254 R CB 0.333 30.619 30.300 -0.022 0.000 1.026 254 R HN 0.120 nan 8.270 nan 0.000 0.514 255 I N -0.856 119.700 120.570 -0.023 0.000 2.969 255 I HA 0.521 4.691 4.170 -0.001 0.000 0.307 255 I C -2.947 173.156 176.117 -0.024 0.000 1.149 255 I CA -3.271 58.018 61.300 -0.019 0.000 1.008 255 I CB 2.464 40.464 38.000 0.001 0.000 1.232 255 I HN -0.272 nan 8.210 nan 0.000 0.435 256 P HA 0.178 nan 4.420 nan 0.000 0.271 256 P C -0.734 176.553 177.300 -0.022 0.000 1.226 256 P CA -0.082 63.001 63.100 -0.028 0.000 0.765 256 P CB 0.939 32.619 31.700 -0.032 0.000 0.835 257 V N 5.467 125.364 119.914 -0.028 0.000 2.350 257 V HA 0.223 4.342 4.120 -0.001 0.000 0.285 257 V C 0.194 176.272 176.094 -0.026 0.000 1.014 257 V CA -0.621 61.661 62.300 -0.030 0.000 0.831 257 V CB 1.838 33.634 31.823 -0.044 0.000 1.000 257 V HN 0.239 nan 8.190 nan 0.000 0.433 258 V N 6.131 126.032 119.914 -0.022 0.000 2.472 258 V HA 0.488 4.608 4.120 -0.001 0.000 0.290 258 V C -0.319 175.762 176.094 -0.022 0.000 1.037 258 V CA -0.663 61.626 62.300 -0.019 0.000 0.908 258 V CB 1.857 33.671 31.823 -0.014 0.000 0.985 258 V HN 0.633 nan 8.190 nan 0.000 0.454 259 L N 4.655 125.866 121.223 -0.020 0.000 2.305 259 L HA 0.724 5.063 4.340 -0.001 0.000 0.284 259 L C 0.007 176.861 176.870 -0.028 0.000 1.013 259 L CA 0.791 55.615 54.840 -0.026 0.000 0.819 259 L CB 1.608 43.658 42.059 -0.015 0.000 1.227 259 L HN 0.844 nan 8.230 nan 0.000 0.417 260 T N 2.223 116.756 114.554 -0.035 0.000 2.762 260 T HA 0.632 4.982 4.350 -0.001 0.000 0.272 260 T C -0.604 174.071 174.700 -0.041 0.000 0.982 260 T CA -0.173 61.907 62.100 -0.034 0.000 1.013 260 T CB 1.641 70.491 68.868 -0.031 0.000 1.309 260 T HN 0.683 nan 8.240 nan 0.000 0.572 261 T N -0.037 114.496 114.554 -0.036 0.000 2.924 261 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 261 T C 0.758 175.441 174.700 -0.030 0.000 1.045 261 T CA -0.367 61.715 62.100 -0.031 0.000 1.015 261 T CB 1.853 70.711 68.868 -0.017 0.000 1.103 261 T HN 0.640 nan 8.240 nan 0.000 0.496 262 Q N 1.350 121.141 119.800 -0.015 0.000 2.079 262 Q HA 0.209 4.549 4.340 -0.001 0.000 0.200 262 Q C 1.100 177.091 176.000 -0.016 0.000 0.974 262 Q CA 1.040 56.839 55.803 -0.007 0.000 0.840 262 Q CB -0.200 28.559 28.738 0.035 0.000 0.898 262 Q HN 0.841 nan 8.270 nan 0.000 0.430 263 A N 1.105 123.926 122.820 0.002 0.000 2.561 263 A HA -0.101 4.218 4.320 -0.001 0.000 0.234 263 A C 1.001 178.541 177.584 -0.073 0.000 1.055 263 A CA 0.006 52.037 52.037 -0.010 0.000 0.756 263 A CB 0.092 19.109 19.000 0.029 0.000 0.986 263 A HN 0.447 nan 8.150 nan 0.000 0.505 264 I N 0.945 121.419 120.570 -0.161 0.000 2.353 264 I HA -0.027 4.142 4.170 -0.001 0.000 0.248 264 I C -0.142 175.752 176.117 -0.371 0.000 1.119 264 I CA 1.454 62.544 61.300 -0.351 0.000 1.417 264 I CB -0.476 37.181 38.000 -0.573 0.000 1.078 264 I HN 0.603 nan 8.210 nan 0.000 0.421 265 Y N 1.210 121.512 120.300 0.003 0.000 2.487 265 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 265 Y C 0.926 176.827 175.900 0.003 0.000 1.076 265 Y CA -1.040 57.063 58.100 0.005 0.000 1.115 265 Y CB 1.021 39.486 38.460 0.009 0.000 1.235 265 Y HN 0.084 nan 8.280 nan 0.000 0.468 266 D N -0.961 119.550 120.400 0.185 0.000 2.001 266 D HA -0.137 4.502 4.640 -0.001 0.000 0.175 266 D C 0.807 177.135 176.300 0.048 0.000 1.313 266 D CA 1.586 55.643 54.000 0.095 0.000 1.259 266 D CB -1.287 39.560 40.800 0.078 0.000 1.284 266 D HN 1.154 nan 8.370 nan 0.000 0.549 267 G N -0.467 108.354 108.800 0.034 0.000 2.642 267 G HA2 0.063 4.023 3.960 -0.001 0.000 0.231 267 G HA3 0.063 4.023 3.960 -0.001 0.000 0.231 267 G C -0.014 174.877 174.900 -0.015 0.000 1.338 267 G CA 1.332 46.436 45.100 0.006 0.000 0.883 267 G HN 1.316 nan 8.290 nan 0.000 0.570 268 V N -2.937 116.962 119.914 -0.025 0.000 3.103 268 V HA 0.918 5.038 4.120 -0.001 0.000 0.318 268 V C -0.523 175.543 176.094 -0.047 0.000 1.114 268 V CA 0.179 62.451 62.300 -0.047 0.000 1.020 268 V CB 2.178 33.975 31.823 -0.043 0.000 1.085 268 V HN 1.480 nan 8.190 nan 0.000 0.446 269 D N 1.472 121.829 120.400 -0.073 0.000 2.318 269 D HA 0.266 4.906 4.640 -0.001 0.000 0.233 269 D C 0.288 176.547 176.300 -0.068 0.000 1.348 269 D CA -0.348 53.617 54.000 -0.057 0.000 0.983 269 D CB 1.096 41.861 40.800 -0.058 0.000 1.416 269 D HN 0.603 nan 8.370 nan 0.000 0.558 270 L N 1.958 123.163 121.223 -0.030 0.000 2.622 270 L HA -0.007 4.332 4.340 -0.001 0.000 0.233 270 L C 1.661 178.542 176.870 0.018 0.000 1.156 270 L CA 0.511 55.347 54.840 -0.006 0.000 0.866 270 L CB 0.011 42.082 42.059 0.020 0.000 0.980 270 L HN 0.284 nan 8.230 nan 0.000 0.448 271 Q N -0.151 119.656 119.800 0.010 0.000 2.376 271 Q HA -0.045 4.294 4.340 -0.001 0.000 0.206 271 Q C 2.037 178.067 176.000 0.050 0.000 0.921 271 Q CA 0.539 56.361 55.803 0.033 0.000 0.911 271 Q CB 0.188 28.941 28.738 0.024 0.000 1.032 271 Q HN 0.164 nan 8.270 nan 0.000 0.510 272 R N -0.743 119.768 120.500 0.020 0.000 2.082 272 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 272 R C -0.132 176.312 176.300 0.240 0.000 1.136 272 R CA 1.336 57.472 56.100 0.060 0.000 0.935 272 R CB -0.240 30.004 30.300 -0.094 0.000 0.842 272 R HN 0.071 nan 8.270 nan 0.000 0.430 273 Y N 0.493 120.816 120.300 0.037 0.000 2.376 273 Y HA 0.245 4.795 4.550 -0.000 0.000 0.325 273 Y C 1.267 177.193 175.900 0.043 0.000 1.199 273 Y CA -1.568 56.555 58.100 0.038 0.000 1.206 273 Y CB 1.053 39.540 38.460 0.044 0.000 1.229 273 Y HN 0.046 nan 8.280 nan 0.000 0.480 274 K N 0.699 121.211 120.400 0.185 0.000 2.057 274 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 274 K C 1.377 178.066 176.600 0.147 0.000 1.049 274 K CA 1.426 57.786 56.287 0.121 0.000 0.931 274 K CB -0.142 32.400 32.500 0.071 0.000 0.714 274 K HN 0.536 nan 8.250 nan 0.000 0.440 275 V N 0.807 120.832 119.914 0.185 0.000 2.469 275 V HA -0.198 3.921 4.120 -0.001 0.000 0.251 275 V C 2.330 178.556 176.094 0.220 0.000 1.064 275 V CA 2.089 64.519 62.300 0.216 0.000 1.066 275 V CB -0.772 31.167 31.823 0.193 0.000 0.667 275 V HN 0.629 nan 8.190 nan 0.000 0.461 276 G N -0.305 108.631 108.800 0.228 0.000 2.403 276 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 276 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 276 G C 1.732 176.711 174.900 0.130 0.000 1.154 276 G CA 0.335 45.528 45.100 0.156 0.000 0.784 276 G HN 0.428 nan 8.290 nan 0.000 0.538 277 R N -0.121 120.453 120.500 0.123 0.000 2.096 277 R HA 0.081 4.421 4.340 -0.001 0.000 0.235 277 R C 2.503 178.869 176.300 0.110 0.000 1.127 277 R CA 0.877 57.035 56.100 0.096 0.000 0.968 277 R CB -0.415 29.932 30.300 0.078 0.000 0.861 277 R HN 0.360 nan 8.270 nan 0.000 0.440 278 I N 0.788 121.432 120.570 0.123 0.000 2.286 278 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 278 I C 2.592 178.885 176.117 0.295 0.000 1.115 278 I CA 1.183 62.566 61.300 0.139 0.000 1.392 278 I CB -0.322 37.690 38.000 0.018 0.000 1.065 278 I HN 0.189 nan 8.210 nan 0.000 0.418 279 A N 0.570 123.570 122.820 0.301 0.000 1.898 279 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 279 A C 2.359 180.042 177.584 0.164 0.000 1.181 279 A CA 1.140 53.366 52.037 0.316 0.000 0.620 279 A CB -0.787 18.356 19.000 0.240 0.000 0.819 279 A HN 0.383 nan 8.150 nan 0.000 0.442 280 L N -0.610 120.685 121.223 0.120 0.000 2.042 280 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 280 L C 2.472 179.381 176.870 0.065 0.000 1.076 280 L CA 2.254 57.137 54.840 0.071 0.000 0.749 280 L CB -0.432 41.662 42.059 0.060 0.000 0.893 280 L HN 0.479 nan 8.230 nan 0.000 0.432 281 E N -0.540 119.713 120.200 0.088 0.000 2.268 281 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 281 E C 1.784 178.426 176.600 0.070 0.000 0.995 281 E CA 0.973 57.419 56.400 0.076 0.000 0.836 281 E CB -0.044 29.707 29.700 0.085 0.000 0.763 281 E HN 0.509 nan 8.360 nan 0.000 0.491 282 A N -0.533 122.338 122.820 0.086 0.000 2.251 282 A HA 0.357 4.676 4.320 -0.001 0.000 0.209 282 A C 1.578 179.127 177.584 -0.058 0.000 1.187 282 A CA 0.757 52.790 52.037 -0.007 0.000 0.823 282 A CB -0.159 18.762 19.000 -0.131 0.000 0.846 282 A HN 0.302 nan 8.150 nan 0.000 0.486 283 G N -1.883 106.905 108.800 -0.020 0.000 2.184 283 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.206 283 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.206 283 G C 0.121 175.005 174.900 -0.027 0.000 0.995 283 G CA -0.068 45.014 45.100 -0.029 0.000 0.651 283 G HN 0.637 nan 8.290 nan 0.000 0.511 284 V N 1.996 121.901 119.914 -0.016 0.000 2.614 284 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 284 V C 1.023 177.115 176.094 -0.003 0.000 1.049 284 V CA 0.026 62.319 62.300 -0.012 0.000 1.038 284 V CB 1.403 33.230 31.823 0.006 0.000 0.980 284 V HN 0.300 nan 8.190 nan 0.000 0.481 285 I N 7.847 128.411 120.570 -0.011 0.000 2.304 285 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 285 I C -2.029 174.083 176.117 -0.008 0.000 1.018 285 I CA -1.847 59.448 61.300 -0.009 0.000 1.260 285 I CB 1.722 39.713 38.000 -0.016 0.000 1.390 285 I HN 0.467 nan 8.210 nan 0.000 0.475 286 P HA 0.110 nan 4.420 nan 0.000 0.275 286 P C -0.105 177.189 177.300 -0.010 0.000 1.228 286 P CA -0.342 62.754 63.100 -0.007 0.000 0.786 286 P CB 1.595 33.293 31.700 -0.004 0.000 0.927 287 A N 2.302 125.114 122.820 -0.014 0.000 2.345 287 A HA 0.470 4.790 4.320 -0.001 0.000 0.225 287 A C 1.289 178.866 177.584 -0.013 0.000 1.243 287 A CA 0.606 52.634 52.037 -0.015 0.000 0.875 287 A CB -1.228 17.761 19.000 -0.018 0.000 0.929 287 A HN 0.775 nan 8.150 nan 0.000 0.502 288 G N 1.057 109.851 108.800 -0.010 0.000 2.611 288 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.301 288 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.301 288 G C -0.015 174.882 174.900 -0.006 0.000 1.233 288 G CA 0.530 45.627 45.100 -0.006 0.000 0.993 288 G HN 0.987 nan 8.290 nan 0.000 0.553 292 K N 0.522 120.854 120.400 -0.113 0.000 2.097 292 K HA 0.065 4.384 4.320 -0.001 0.000 0.205 292 K C 1.966 178.477 176.600 -0.148 0.000 1.050 292 K CA 1.781 58.008 56.287 -0.100 0.000 0.938 292 K CB -0.377 32.070 32.500 -0.089 0.000 0.718 292 K HN 0.718 nan 8.250 nan 0.000 0.442 293 E N -0.363 119.662 120.200 -0.293 0.000 2.072 293 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 293 E C 1.852 178.310 176.600 -0.236 0.000 0.985 293 E CA 1.248 57.343 56.400 -0.508 0.000 0.801 293 E CB -0.200 29.025 29.700 -0.792 0.000 0.750 293 E HN 0.318 nan 8.360 nan 0.000 0.452 294 A N 0.439 123.169 122.820 -0.149 0.000 1.969 294 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 294 A C 2.280 179.899 177.584 0.059 0.000 1.169 294 A CA 1.726 53.768 52.037 0.008 0.000 0.635 294 A CB -0.871 18.117 19.000 -0.019 0.000 0.810 294 A HN 0.223 nan 8.150 nan 0.000 0.445 295 T N 0.503 115.054 114.554 -0.005 0.000 2.684 295 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 295 T C 1.785 176.490 174.700 0.009 0.000 1.036 295 T CA 1.698 63.794 62.100 -0.007 0.000 1.148 295 T CB -0.411 68.448 68.868 -0.014 0.000 0.863 295 T HN 0.436 nan 8.240 nan 0.000 0.436 296 I N 1.609 122.206 120.570 0.044 0.000 2.202 296 I HA -0.177 3.993 4.170 -0.001 0.000 0.242 296 I C 2.932 179.124 176.117 0.124 0.000 1.091 296 I CA 1.594 62.962 61.300 0.114 0.000 1.368 296 I CB -0.634 37.501 38.000 0.225 0.000 1.058 296 I HN 0.395 nan 8.210 nan 0.000 0.410 297 T N -1.583 113.030 114.554 0.098 0.000 2.942 297 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 297 T C 1.867 176.551 174.700 -0.027 0.000 1.062 297 T CA 0.853 62.988 62.100 0.059 0.000 1.139 297 T CB -0.237 68.596 68.868 -0.059 0.000 0.883 297 T HN 0.252 nan 8.240 nan 0.000 0.468 298 K N 0.231 120.505 120.400 -0.209 0.000 2.148 298 K HA 0.114 4.434 4.320 -0.001 0.000 0.204 298 K C 1.270 177.784 176.600 -0.143 0.000 1.050 298 K CA 0.225 56.114 56.287 -0.665 0.000 0.942 298 K CB -0.246 31.777 32.500 -0.795 0.000 0.724 298 K HN 0.360 nan 8.250 nan 0.000 0.446 302 I N 1.991 122.510 120.570 -0.084 0.000 2.226 302 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 302 I C 2.069 177.982 176.117 -0.339 0.000 1.100 302 I CA 1.651 62.749 61.300 -0.336 0.000 1.374 302 I CB -0.525 37.364 38.000 -0.184 0.000 1.057 302 I HN -0.019 nan 8.210 nan 0.000 0.413 303 L N 0.542 121.666 121.223 -0.165 0.000 2.549 303 L HA -0.081 4.259 4.340 -0.001 0.000 0.229 303 L C 2.417 179.204 176.870 -0.138 0.000 1.158 303 L CA 0.688 55.438 54.840 -0.150 0.000 0.842 303 L CB -0.807 41.220 42.059 -0.053 0.000 0.952 303 L HN 0.312 nan 8.230 nan 0.000 0.452 304 G N -0.618 108.115 108.800 -0.113 0.000 2.443 304 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 304 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 304 G C 1.334 176.194 174.900 -0.065 0.000 1.131 304 G CA 0.854 45.909 45.100 -0.075 0.000 0.775 304 G HN 0.649 nan 8.290 nan 0.000 0.547 305 H N -2.197 116.748 119.070 -0.208 0.000 3.360 305 H HA 0.225 4.780 4.556 -0.001 0.000 0.262 305 H C -0.208 175.034 175.328 -0.143 0.000 1.149 305 H CA 0.737 56.681 56.048 -0.173 0.000 1.181 305 H CB 0.557 30.197 29.762 -0.203 0.000 1.564 305 H HN 0.101 nan 8.280 nan 0.000 0.565 306 T N 0.152 114.345 114.554 -0.601 0.000 2.868 306 T HA 0.401 4.750 4.350 -0.001 0.000 0.306 306 T C -0.288 174.255 174.700 -0.262 0.000 1.224 306 T CA -0.632 61.223 62.100 -0.408 0.000 1.012 306 T CB 2.086 70.654 68.868 -0.500 0.000 1.221 306 T HN 0.062 nan 8.240 nan 0.000 0.499 307 K N 1.826 122.126 120.400 -0.166 0.000 2.438 307 K HA 0.210 4.530 4.320 -0.001 0.000 0.206 307 K C 0.465 177.006 176.600 -0.098 0.000 1.081 307 K CA -0.263 55.955 56.287 -0.117 0.000 1.053 307 K CB 0.279 32.729 32.500 -0.084 0.000 0.908 307 K HN 0.558 nan 8.250 nan 0.000 0.556 308 N N 2.976 121.612 118.700 -0.107 0.000 2.431 308 N HA -0.001 4.739 4.740 -0.001 0.000 0.265 308 N C 1.130 176.595 175.510 -0.075 0.000 1.184 308 N CA 0.078 53.081 53.050 -0.079 0.000 0.943 308 N CB 0.591 39.035 38.487 -0.071 0.000 1.080 308 N HN -0.083 nan 8.380 nan 0.000 0.477 309 I N 2.519 123.055 120.570 -0.057 0.000 2.151 309 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 309 I C 2.047 178.137 176.117 -0.044 0.000 1.080 309 I CA 1.323 62.593 61.300 -0.050 0.000 1.339 309 I CB -0.926 37.050 38.000 -0.040 0.000 1.039 309 I HN 0.568 nan 8.210 nan 0.000 0.409 310 E N 1.287 121.465 120.200 -0.037 0.000 2.110 310 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 310 E C 2.118 178.700 176.600 -0.031 0.000 0.988 310 E CA 1.549 57.932 56.400 -0.028 0.000 0.804 310 E CB -0.177 29.510 29.700 -0.021 0.000 0.745 310 E HN 0.523 nan 8.360 nan 0.000 0.458 311 E N -0.716 119.458 120.200 -0.043 0.000 2.107 311 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 311 E C 1.954 178.517 176.600 -0.061 0.000 0.982 311 E CA 1.042 57.415 56.400 -0.045 0.000 0.809 311 E CB 0.135 29.801 29.700 -0.057 0.000 0.756 311 E HN 0.170 nan 8.360 nan 0.000 0.459 312 V N 1.689 121.553 119.914 -0.083 0.000 2.343 312 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 312 V C 2.518 178.584 176.094 -0.047 0.000 1.051 312 V CA 2.191 64.441 62.300 -0.085 0.000 1.036 312 V CB -0.538 31.235 31.823 -0.083 0.000 0.654 312 V HN 0.286 nan 8.190 nan 0.000 0.451 313 K N -0.342 120.037 120.400 -0.036 0.000 2.057 313 K HA -0.255 4.065 4.320 -0.001 0.000 0.207 313 K C 2.257 178.850 176.600 -0.010 0.000 1.049 313 K CA 1.868 58.143 56.287 -0.021 0.000 0.931 313 K CB -0.122 32.367 32.500 -0.018 0.000 0.714 313 K HN 0.513 nan 8.250 nan 0.000 0.440 314 Q N 0.392 120.187 119.800 -0.009 0.000 2.079 314 Q HA -0.029 4.310 4.340 -0.001 0.000 0.200 314 Q C 0.831 176.840 176.000 0.015 0.000 0.974 314 Q CA 0.827 56.632 55.803 0.004 0.000 0.840 314 Q CB -0.023 28.718 28.738 0.006 0.000 0.898 314 Q HN 0.263 nan 8.270 nan 0.000 0.430 318 K N 1.158 121.576 120.400 0.030 0.000 2.156 318 K HA 0.397 4.716 4.320 -0.001 0.000 0.271 318 K C -0.652 175.968 176.600 0.032 0.000 0.995 318 K CA -0.789 55.521 56.287 0.037 0.000 0.890 318 K CB 0.748 33.282 32.500 0.058 0.000 1.073 318 K HN -0.002 nan 8.250 nan 0.000 0.454 319 N N 5.712 124.416 118.700 0.007 0.000 2.421 319 N HA 0.009 4.749 4.740 -0.001 0.000 0.260 319 N C 0.831 176.310 175.510 -0.051 0.000 1.173 319 N CA -0.099 52.924 53.050 -0.045 0.000 0.960 319 N CB 0.191 38.637 38.487 -0.067 0.000 1.273 319 N HN 0.554 nan 8.380 nan 0.000 0.497 320 I N 0.817 121.379 120.570 -0.014 0.000 2.333 320 I HA -0.064 4.105 4.170 -0.001 0.000 0.246 320 I C 1.316 177.341 176.117 -0.154 0.000 1.106 320 I CA 1.077 62.385 61.300 0.014 0.000 1.411 320 I CB -0.701 37.398 38.000 0.164 0.000 1.082 320 I HN 0.505 nan 8.210 nan 0.000 0.420 321 T N -0.640 113.697 114.554 -0.362 0.000 3.948 321 T HA 0.428 4.777 4.350 -0.001 0.000 0.303 321 T C 0.748 174.741 174.700 -1.180 0.000 0.942 321 T CA 0.532 62.269 62.100 -0.606 0.000 1.028 321 T CB -0.685 67.902 68.868 -0.468 0.000 1.154 321 T HN 0.587 nan 8.240 nan 0.000 0.471 322 G N 2.270 110.159 108.800 -1.519 0.000 2.175 322 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 322 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 322 G C 0.784 175.174 174.900 -0.851 0.000 0.982 322 G CA 0.586 44.553 45.100 -1.889 0.000 0.641 322 G HN 0.671 nan 8.290 nan 0.000 0.527 323 E N 0.085 119.940 120.200 -0.576 0.000 2.418 323 E HA 0.120 4.470 4.350 -0.001 0.000 0.197 323 E C 1.070 177.545 176.600 -0.208 0.000 1.026 323 E CA 0.718 56.908 56.400 -0.350 0.000 0.862 323 E CB 0.322 29.907 29.700 -0.191 0.000 0.799 323 E HN 0.881 nan 8.360 nan 0.000 0.518 324 L N 0.876 121.987 121.223 -0.187 0.000 2.436 324 L HA 0.397 4.736 4.340 -0.001 0.000 0.268 324 L C -1.130 175.717 176.870 -0.038 0.000 0.974 324 L CA -0.527 54.264 54.840 -0.082 0.000 0.826 324 L CB 2.361 44.391 42.059 -0.050 0.000 1.291 324 L HN -0.256 nan 8.230 nan 0.000 0.406 325 T N 4.155 118.718 114.554 0.014 0.000 2.817 325 T HA 0.349 4.699 4.350 -0.001 0.000 0.293 325 T C 0.110 174.831 174.700 0.035 0.000 0.964 325 T CA -0.530 61.601 62.100 0.052 0.000 1.085 325 T CB 0.557 69.468 68.868 0.071 0.000 0.921 325 T HN 0.454 nan 8.240 nan 0.000 0.502 326 R N 2.281 122.806 120.500 0.042 0.000 2.501 326 R HA 0.005 4.345 4.340 -0.001 0.000 0.319 326 R C 0.119 176.435 176.300 0.027 0.000 0.913 326 R CA 0.019 56.139 56.100 0.033 0.000 1.104 326 R CB -0.143 30.180 30.300 0.038 0.000 0.901 326 R HN 0.440 nan 8.270 nan 0.000 0.407 327 V N 3.473 123.399 119.914 0.021 0.000 2.686 327 V HA 0.115 4.234 4.120 -0.001 0.000 0.295 327 V C 0.734 176.839 176.094 0.017 0.000 1.057 327 V CA -0.241 62.070 62.300 0.017 0.000 1.012 327 V CB 1.542 33.373 31.823 0.013 0.000 1.006 327 V HN 1.042 nan 8.190 nan 0.000 0.477 328 S N 0.000 115.710 115.700 0.016 0.000 2.498 328 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 328 S CA 0.000 58.209 58.200 0.016 0.000 1.107 328 S CB 0.000 63.209 63.200 0.014 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517