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 2nrd_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.234 176.300 -0.110 0.000 2.045 8 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 8 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 9 I N 2.133 122.596 120.570 -0.177 0.000 2.361 9 I HA -0.134 4.059 4.170 0.039 0.000 0.251 9 I C 2.222 178.232 176.117 -0.179 0.000 1.133 9 I CA 1.643 62.777 61.300 -0.277 0.000 1.413 9 I CB -1.636 36.131 38.000 -0.388 0.000 1.073 9 I HN 0.186 nan 8.210 nan 0.000 0.424 10 S N 0.406 116.029 115.700 -0.128 0.000 2.380 10 S HA -0.215 4.279 4.470 0.039 0.000 0.229 10 S C 1.891 176.445 174.600 -0.076 0.000 1.043 10 S CA 2.045 60.190 58.200 -0.090 0.000 1.038 10 S CB -1.142 62.017 63.200 -0.068 0.000 0.872 10 S HN 0.445 nan 8.310 nan 0.000 0.456 11 T N 2.023 116.535 114.554 -0.071 0.000 3.118 11 T HA 0.298 4.672 4.350 0.039 0.000 0.260 11 T C 0.551 175.219 174.700 -0.053 0.000 1.139 11 T CA 0.151 62.219 62.100 -0.054 0.000 1.085 11 T CB -0.381 68.460 68.868 -0.043 0.000 0.934 11 T HN 0.263 nan 8.240 nan 0.000 0.518 12 L N 2.836 124.017 121.223 -0.070 0.000 2.436 12 L HA 0.303 4.667 4.340 0.039 0.000 0.265 12 L C -1.754 175.085 176.870 -0.051 0.000 1.168 12 L CA -2.079 52.728 54.840 -0.056 0.000 0.815 12 L CB 0.305 42.322 42.059 -0.070 0.000 1.109 12 L HN -0.019 nan 8.230 nan 0.000 0.462 13 P HA 0.286 nan 4.420 nan 0.000 0.274 13 P C -1.336 175.937 177.300 -0.045 0.000 1.237 13 P CA -0.480 62.597 63.100 -0.038 0.000 0.793 13 P CB 0.862 32.544 31.700 -0.029 0.000 0.977 14 R N 0.120 120.588 120.500 -0.053 0.000 2.686 14 R HA 0.698 5.061 4.340 0.039 0.000 0.283 14 R C -1.187 175.068 176.300 -0.076 0.000 0.978 14 R CA -1.087 54.972 56.100 -0.068 0.000 0.897 14 R CB 2.455 32.711 30.300 -0.073 0.000 1.192 14 R HN 0.276 nan 8.270 nan 0.000 0.457 15 V N 2.336 122.189 119.914 -0.102 0.000 2.709 15 V HA 0.490 4.634 4.120 0.039 0.000 0.308 15 V C -1.294 174.690 176.094 -0.183 0.000 1.062 15 V CA -0.796 61.435 62.300 -0.115 0.000 0.901 15 V CB 2.007 33.774 31.823 -0.094 0.000 1.003 15 V HN 0.673 nan 8.190 nan 0.000 0.425 16 K N 4.844 125.144 120.400 -0.166 0.000 2.156 16 K HA 0.710 5.054 4.320 0.039 0.000 0.271 16 K C -1.233 175.222 176.600 -0.243 0.000 0.995 16 K CA -0.252 55.908 56.287 -0.211 0.000 0.890 16 K CB 1.712 34.133 32.500 -0.132 0.000 1.073 16 K HN 0.746 nan 8.250 nan 0.000 0.454 17 V N 3.404 123.094 119.914 -0.374 0.000 2.588 17 V HA 0.491 4.635 4.120 0.039 0.000 0.304 17 V C -1.487 174.487 176.094 -0.199 0.000 1.042 17 V CA -0.640 61.452 62.300 -0.347 0.000 0.877 17 V CB 1.806 33.282 31.823 -0.578 0.000 0.996 17 V HN 0.901 nan 8.190 nan 0.000 0.425 18 D N 6.833 127.177 120.400 -0.093 0.000 2.280 18 D HA 0.326 4.990 4.640 0.039 0.000 0.243 18 D C -0.190 176.142 176.300 0.054 0.000 1.129 18 D CA -0.251 53.751 54.000 0.005 0.000 0.848 18 D CB 1.831 42.641 40.800 0.017 0.000 1.107 18 D HN 0.359 nan 8.370 nan 0.000 0.471 19 L N 2.039 123.335 121.223 0.122 0.000 2.453 19 L HA 0.306 4.670 4.340 0.039 0.000 0.261 19 L C 0.704 177.690 176.870 0.194 0.000 1.179 19 L CA -0.421 54.536 54.840 0.195 0.000 0.813 19 L CB 0.917 43.097 42.059 0.201 0.000 1.110 19 L HN 0.198 nan 8.230 nan 0.000 0.466 20 V N -0.760 119.301 119.914 0.244 0.000 3.046 20 V HA 0.575 4.719 4.120 0.039 0.000 0.316 20 V C -0.124 176.117 176.094 0.245 0.000 1.104 20 V CA -1.436 60.997 62.300 0.222 0.000 1.006 20 V CB 1.787 33.749 31.823 0.232 0.000 1.058 20 V HN 0.590 nan 8.190 nan 0.000 0.440 21 K N 2.773 123.316 120.400 0.237 0.000 2.412 21 K HA 0.404 4.748 4.320 0.039 0.000 0.281 21 K C -2.531 174.244 176.600 0.292 0.000 1.027 21 K CA -1.210 55.220 56.287 0.238 0.000 0.989 21 K CB 0.471 33.096 32.500 0.209 0.000 0.935 21 K HN 0.578 nan 8.250 nan 0.000 0.475 22 P HA -0.005 nan 4.420 nan 0.000 0.270 22 P C -2.104 175.192 177.300 -0.007 0.000 1.223 22 P CA -1.025 62.145 63.100 0.118 0.000 0.785 22 P CB 0.383 32.097 31.700 0.024 0.000 0.923 23 P HA 0.018 nan 4.420 nan 0.000 0.245 23 P C -0.298 176.891 177.300 -0.185 0.000 1.212 23 P CA 0.532 63.462 63.100 -0.285 0.000 0.774 23 P CB 0.024 31.441 31.700 -0.472 0.000 0.999 24 F N 0.005 120.070 119.950 0.192 0.000 2.380 24 F HA 0.272 4.824 4.527 0.042 0.000 0.325 24 F C 1.070 176.964 175.800 0.157 0.000 1.136 24 F CA -0.660 57.442 58.000 0.170 0.000 1.171 24 F CB 0.389 39.474 39.000 0.142 0.000 1.230 24 F HN -0.366 nan 8.300 nan 0.000 0.554 25 V N 0.810 120.905 119.914 0.303 0.000 2.735 25 V HA 0.230 4.374 4.120 0.039 0.000 0.310 25 V C -0.063 176.158 176.094 0.212 0.000 1.061 25 V CA -1.123 61.291 62.300 0.189 0.000 0.913 25 V CB 1.547 33.420 31.823 0.083 0.000 1.005 25 V HN 0.830 nan 8.190 nan 0.000 0.428 26 H N 2.759 121.967 119.070 0.231 0.000 2.852 26 H HA 0.500 5.080 4.556 0.040 0.000 0.362 26 H C 0.206 175.706 175.328 0.287 0.000 1.122 26 H CA 0.007 56.189 56.048 0.223 0.000 1.419 26 H CB 0.989 30.879 29.762 0.214 0.000 1.401 26 H HN 0.808 nan 8.280 nan 0.000 0.609 27 A N 2.963 125.994 122.820 0.351 0.000 2.531 27 A HA 0.270 4.614 4.320 0.039 0.000 0.236 27 A C -0.286 177.501 177.584 0.339 0.000 1.062 27 A CA 0.677 52.841 52.037 0.212 0.000 0.760 27 A CB -0.657 18.418 19.000 0.124 0.000 0.995 27 A HN 1.055 nan 8.150 nan 0.000 0.501 28 H N -1.244 117.899 119.070 0.122 0.000 2.950 28 H HA 0.628 5.208 4.556 0.040 0.000 0.307 28 H C -1.838 173.551 175.328 0.102 0.000 1.403 28 H CA -1.058 55.071 56.048 0.134 0.000 1.145 28 H CB 0.773 30.583 29.762 0.079 0.000 1.844 28 H HN 0.394 nan 8.280 nan 0.000 0.515 29 D N 0.720 121.265 120.400 0.242 0.000 2.192 29 D HA 0.134 4.798 4.640 0.039 0.000 0.246 29 D C 0.391 176.882 176.300 0.318 0.000 1.042 29 D CA -0.437 53.655 54.000 0.154 0.000 0.847 29 D CB 2.442 43.311 40.800 0.116 0.000 1.186 29 D HN 0.660 nan 8.370 nan 0.000 0.461 30 Q N 0.252 120.127 119.800 0.126 0.000 2.020 30 Q HA 0.023 4.387 4.340 0.039 0.000 0.198 30 Q C 0.407 176.532 176.000 0.207 0.000 0.974 30 Q CA 0.769 56.653 55.803 0.135 0.000 0.829 30 Q CB 0.305 28.964 28.738 -0.132 0.000 0.894 30 Q HN 0.259 nan 8.270 nan 0.000 0.433 31 V N 1.620 121.566 119.914 0.053 0.000 2.432 31 V HA 0.313 4.457 4.120 0.039 0.000 0.275 31 V C -0.173 175.851 176.094 -0.116 0.000 1.043 31 V CA -0.686 61.605 62.300 -0.014 0.000 0.925 31 V CB 0.993 32.788 31.823 -0.047 0.000 0.985 31 V HN 0.251 nan 8.190 nan 0.000 0.466 32 A N 4.573 127.204 122.820 -0.315 0.000 2.524 32 A HA 0.285 4.629 4.320 0.039 0.000 0.250 32 A C 0.973 178.433 177.584 -0.206 0.000 1.078 32 A CA -0.044 51.713 52.037 -0.466 0.000 0.761 32 A CB 0.062 18.704 19.000 -0.596 0.000 1.012 32 A HN 0.860 nan 8.150 nan 0.000 0.500 33 K N 0.497 120.807 120.400 -0.150 0.000 2.356 33 K HA 0.095 4.439 4.320 0.039 0.000 0.195 33 K C 0.995 177.551 176.600 -0.073 0.000 1.037 33 K CA 1.277 57.512 56.287 -0.086 0.000 1.014 33 K CB 0.331 32.797 32.500 -0.057 0.000 0.815 33 K HN 0.911 nan 8.250 nan 0.000 0.507 34 T N -3.955 110.548 114.554 -0.084 0.000 2.807 34 T HA 0.712 5.086 4.350 0.039 0.000 0.277 34 T C 0.719 175.382 174.700 -0.063 0.000 1.006 34 T CA -0.780 61.285 62.100 -0.058 0.000 1.006 34 T CB 1.474 70.317 68.868 -0.041 0.000 1.274 34 T HN 0.017 nan 8.240 nan 0.000 0.569 35 G N -0.064 108.713 108.800 -0.038 0.000 2.531 35 G HA2 0.614 4.598 3.960 0.039 0.000 0.281 35 G HA3 0.614 4.598 3.960 0.039 0.000 0.281 35 G C -2.663 172.230 174.900 -0.012 0.000 1.382 35 G CA -1.679 43.405 45.100 -0.027 0.000 1.045 35 G HN 0.661 nan 8.290 nan 0.000 0.533 36 P HA 0.224 nan 4.420 nan 0.000 0.265 36 P C -0.280 177.052 177.300 0.053 0.000 1.193 36 P CA 0.451 63.576 63.100 0.042 0.000 0.765 36 P CB 0.596 32.337 31.700 0.069 0.000 0.823 37 R N 1.137 121.675 120.500 0.062 0.000 2.905 37 R HA 0.640 5.004 4.340 0.039 0.000 0.260 37 R C -1.202 175.139 176.300 0.068 0.000 1.086 37 R CA -1.214 54.911 56.100 0.041 0.000 0.978 37 R CB 1.390 31.693 30.300 0.006 0.000 1.215 37 R HN 0.105 nan 8.270 nan 0.000 0.480 38 V N 2.244 122.165 119.914 0.011 0.000 2.350 38 V HA 0.241 4.384 4.120 0.039 0.000 0.276 38 V C -0.336 175.715 176.094 -0.071 0.000 1.028 38 V CA -0.603 61.694 62.300 -0.006 0.000 0.860 38 V CB 1.450 33.235 31.823 -0.063 0.000 0.990 38 V HN 0.388 nan 8.190 nan 0.000 0.453 39 V N 5.388 125.244 119.914 -0.097 0.000 2.383 39 V HA 0.367 4.511 4.120 0.039 0.000 0.275 39 V C 0.155 176.056 176.094 -0.321 0.000 1.036 39 V CA -0.633 61.527 62.300 -0.234 0.000 0.889 39 V CB 1.239 32.942 31.823 -0.200 0.000 0.985 39 V HN 0.893 nan 8.190 nan 0.000 0.459 40 E N 4.550 124.507 120.200 -0.405 0.000 2.175 40 E HA 0.632 5.006 4.350 0.039 0.000 0.278 40 E C -1.378 174.946 176.600 -0.460 0.000 0.969 40 E CA -0.263 55.959 56.400 -0.298 0.000 0.796 40 E CB 1.678 31.275 29.700 -0.172 0.000 1.104 40 E HN 0.533 nan 8.360 nan 0.000 0.395 41 F N 0.366 120.273 119.950 -0.072 0.000 2.593 41 F HA 0.469 5.021 4.527 0.041 0.000 0.320 41 F C 0.163 175.943 175.800 -0.033 0.000 1.060 41 F CA -0.758 57.205 58.000 -0.062 0.000 0.940 41 F CB 2.430 41.392 39.000 -0.064 0.000 1.268 41 F HN 0.144 nan 8.300 nan 0.000 0.475 42 T N 3.068 117.738 114.554 0.193 0.000 2.879 42 T HA 0.593 4.966 4.350 0.039 0.000 0.290 42 T C -0.675 174.092 174.700 0.111 0.000 0.993 42 T CA -0.586 61.584 62.100 0.116 0.000 0.975 42 T CB 1.074 69.986 68.868 0.074 0.000 0.981 42 T HN 0.386 nan 8.240 nan 0.000 0.439 43 M N 2.287 121.944 119.600 0.096 0.000 2.395 43 M HA 0.444 4.948 4.480 0.039 0.000 0.307 43 M C -0.600 175.770 176.300 0.118 0.000 1.091 43 M CA -0.707 54.657 55.300 0.105 0.000 0.919 43 M CB 2.537 35.186 32.600 0.082 0.000 1.662 43 M HN 0.440 nan 8.290 nan 0.000 0.440 44 T N 3.612 118.234 114.554 0.114 0.000 2.779 44 T HA 0.570 4.944 4.350 0.039 0.000 0.280 44 T C -0.042 174.699 174.700 0.069 0.000 0.987 44 T CA -0.513 61.637 62.100 0.084 0.000 0.966 44 T CB 0.846 69.751 68.868 0.061 0.000 0.933 44 T HN 0.445 nan 8.240 nan 0.000 0.442 45 I N 2.953 123.537 120.570 0.023 0.000 2.529 45 I HA 0.214 4.408 4.170 0.039 0.000 0.284 45 I C 0.807 176.863 176.117 -0.101 0.000 1.082 45 I CA 0.118 61.355 61.300 -0.105 0.000 1.406 45 I CB 0.525 38.401 38.000 -0.206 0.000 1.405 45 I HN 0.451 nan 8.210 nan 0.000 0.548 46 E N 6.206 126.322 120.200 -0.140 0.000 2.283 46 E HA 0.264 4.637 4.350 0.039 0.000 0.258 46 E C -1.205 175.324 176.600 -0.118 0.000 0.893 46 E CA -0.531 55.816 56.400 -0.088 0.000 0.798 46 E CB 1.481 31.157 29.700 -0.040 0.000 1.242 46 E HN 0.540 nan 8.360 nan 0.000 0.414 47 E N 3.611 123.759 120.200 -0.086 0.000 2.229 47 E HA 0.217 4.591 4.350 0.039 0.000 0.283 47 E C -0.358 176.228 176.600 -0.023 0.000 1.030 47 E CA -0.081 56.278 56.400 -0.067 0.000 0.836 47 E CB 1.017 30.706 29.700 -0.018 0.000 1.068 47 E HN 0.344 nan 8.360 nan 0.000 0.401 48 K N 1.731 122.112 120.400 -0.033 0.000 2.579 48 K HA 0.403 4.747 4.320 0.039 0.000 0.284 48 K C -0.990 175.548 176.600 -0.103 0.000 0.990 48 K CA -1.077 55.188 56.287 -0.038 0.000 0.880 48 K CB 1.419 33.892 32.500 -0.045 0.000 1.488 48 K HN 0.059 nan 8.250 nan 0.000 0.425 49 K N 1.348 121.655 120.400 -0.155 0.000 2.270 49 K HA 0.372 4.716 4.320 0.039 0.000 0.276 49 K C -0.829 175.658 176.600 -0.189 0.000 1.023 49 K CA -0.494 55.630 56.287 -0.271 0.000 0.955 49 K CB 0.724 33.054 32.500 -0.284 0.000 0.975 49 K HN 0.464 nan 8.250 nan 0.000 0.471 50 L N 2.991 124.083 121.223 -0.218 0.000 2.464 50 L HA 0.306 4.669 4.340 0.039 0.000 0.266 50 L C -1.010 175.733 176.870 -0.212 0.000 0.965 50 L CA -1.048 53.682 54.840 -0.182 0.000 0.833 50 L CB 2.101 44.052 42.059 -0.181 0.000 1.296 50 L HN 0.415 nan 8.230 nan 0.000 0.405 51 V N 4.665 124.480 119.914 -0.165 0.000 2.407 51 V HA 0.376 4.520 4.120 0.039 0.000 0.278 51 V C 0.659 176.647 176.094 -0.177 0.000 1.037 51 V CA -0.195 62.004 62.300 -0.168 0.000 0.900 51 V CB 1.373 33.131 31.823 -0.110 0.000 0.983 51 V HN 0.787 nan 8.190 nan 0.000 0.459 52 I N 1.324 121.744 120.570 -0.250 0.000 3.968 52 I HA 0.465 4.658 4.170 0.039 0.000 0.328 52 I C 0.178 176.214 176.117 -0.134 0.000 1.290 52 I CA 0.025 61.180 61.300 -0.242 0.000 1.163 52 I CB 0.027 37.747 38.000 -0.468 0.000 1.024 52 I HN 0.757 nan 8.210 nan 0.000 0.413 53 D N -0.180 120.166 120.400 -0.089 0.000 2.652 53 D HA 0.288 4.952 4.640 0.039 0.000 0.285 53 D C 0.577 176.879 176.300 0.004 0.000 1.173 53 D CA -0.866 53.136 54.000 0.004 0.000 0.981 53 D CB 0.943 41.807 40.800 0.108 0.000 1.440 53 D HN -0.213 nan 8.370 nan 0.000 0.485 54 R N -0.713 119.801 120.500 0.025 0.000 2.120 54 R HA 0.007 4.370 4.340 0.039 0.000 0.234 54 R C 0.944 177.259 176.300 0.024 0.000 1.123 54 R CA 1.274 57.387 56.100 0.021 0.000 0.975 54 R CB -0.150 30.164 30.300 0.024 0.000 0.866 54 R HN 0.452 nan 8.270 nan 0.000 0.446 55 E N -0.806 119.419 120.200 0.042 0.000 2.502 55 E HA 0.105 4.479 4.350 0.039 0.000 0.194 55 E C 0.761 177.381 176.600 0.035 0.000 1.062 55 E CA 0.662 57.090 56.400 0.047 0.000 0.867 55 E CB 0.564 30.312 29.700 0.079 0.000 0.888 55 E HN 0.453 nan 8.360 nan 0.000 0.510 56 G N 0.544 109.352 108.800 0.013 0.000 2.132 56 G HA2 -0.277 3.707 3.960 0.039 0.000 0.234 56 G HA3 -0.277 3.707 3.960 0.039 0.000 0.234 56 G C 0.311 175.195 174.900 -0.027 0.000 0.989 56 G CA 0.217 45.310 45.100 -0.012 0.000 0.676 56 G HN 0.247 nan 8.290 nan 0.000 0.522 57 T N 0.732 115.272 114.554 -0.024 0.000 2.867 57 T HA 0.393 4.767 4.350 0.039 0.000 0.297 57 T C 0.242 174.838 174.700 -0.173 0.000 0.989 57 T CA 0.779 62.835 62.100 -0.074 0.000 1.159 57 T CB 1.498 70.287 68.868 -0.132 0.000 0.928 57 T HN 0.453 nan 8.240 nan 0.000 0.538 58 E N 2.280 122.385 120.200 -0.159 0.000 2.212 58 E HA 0.664 5.038 4.350 0.039 0.000 0.268 58 E C -0.548 175.923 176.600 -0.215 0.000 0.902 58 E CA -0.817 55.465 56.400 -0.195 0.000 0.779 58 E CB 1.189 30.801 29.700 -0.147 0.000 1.172 58 E HN 0.677 nan 8.360 nan 0.000 0.409 59 I N 0.113 120.512 120.570 -0.286 0.000 3.042 59 I HA 0.475 4.669 4.170 0.039 0.000 0.310 59 I C -1.284 174.664 176.117 -0.281 0.000 1.117 59 I CA -0.966 60.188 61.300 -0.243 0.000 1.003 59 I CB 2.150 39.901 38.000 -0.414 0.000 1.228 59 I HN 0.546 nan 8.210 nan 0.000 0.443 60 H N 3.522 122.551 119.070 -0.068 0.000 2.818 60 H HA 0.636 5.215 4.556 0.039 0.000 0.269 60 H C 0.140 175.392 175.328 -0.127 0.000 1.277 60 H CA -0.014 55.994 56.048 -0.066 0.000 1.290 60 H CB 0.945 30.702 29.762 -0.009 0.000 1.479 60 H HN 0.754 nan 8.280 nan 0.000 0.507 61 A N 3.738 126.502 122.820 -0.093 0.000 2.371 61 A HA 0.434 4.777 4.320 0.039 0.000 0.257 61 A C -0.012 177.497 177.584 -0.126 0.000 1.089 61 A CA -0.444 51.537 52.037 -0.094 0.000 0.794 61 A CB 0.287 19.242 19.000 -0.075 0.000 1.029 61 A HN 0.697 nan 8.150 nan 0.000 0.488 62 M N 2.718 122.210 119.600 -0.180 0.000 2.078 62 M HA 0.356 4.860 4.480 0.039 0.000 0.320 62 M C -0.017 176.112 176.300 -0.284 0.000 0.969 62 M CA -0.232 54.899 55.300 -0.281 0.000 0.929 62 M CB 1.836 34.206 32.600 -0.383 0.000 1.504 62 M HN 0.866 nan 8.290 nan 0.000 0.419 63 T N -0.637 113.744 114.554 -0.288 0.000 2.930 63 T HA 0.723 5.097 4.350 0.039 0.000 0.290 63 T C -0.858 173.678 174.700 -0.273 0.000 1.052 63 T CA -0.665 61.305 62.100 -0.216 0.000 1.017 63 T CB 1.407 70.235 68.868 -0.066 0.000 1.137 63 T HN 0.279 nan 8.240 nan 0.000 0.511 64 F N 2.046 122.002 119.950 0.010 0.000 2.361 64 F HA 0.485 5.035 4.527 0.039 0.000 0.364 64 F C 0.968 176.798 175.800 0.050 0.000 1.117 64 F CA -0.685 57.335 58.000 0.033 0.000 1.071 64 F CB 0.599 39.673 39.000 0.123 0.000 1.188 64 F HN 0.752 nan 8.300 nan 0.000 0.464 65 N N 2.230 121.048 118.700 0.197 0.000 2.782 65 N HA -0.192 4.572 4.740 0.039 0.000 0.251 65 N C 1.054 176.623 175.510 0.099 0.000 1.101 65 N CA 1.303 54.437 53.050 0.140 0.000 0.764 65 N CB -1.156 37.429 38.487 0.163 0.000 1.122 65 N HN 1.074 nan 8.380 nan 0.000 0.561 66 G N -2.212 106.625 108.800 0.062 0.000 2.184 66 G HA2 -0.276 3.707 3.960 0.039 0.000 0.264 66 G HA3 -0.276 3.707 3.960 0.039 0.000 0.264 66 G C 0.036 174.962 174.900 0.043 0.000 0.975 66 G CA 1.151 46.273 45.100 0.036 0.000 0.642 66 G HN 1.508 nan 8.290 nan 0.000 0.536 67 S N -1.469 114.276 115.700 0.075 0.000 2.600 67 S HA 0.814 5.308 4.470 0.039 0.000 0.300 67 S C -0.713 173.931 174.600 0.075 0.000 1.087 67 S CA -0.516 57.727 58.200 0.072 0.000 0.965 67 S CB 3.143 66.401 63.200 0.097 0.000 1.089 67 S HN 1.014 nan 8.310 nan 0.000 0.496 68 V N 3.382 123.324 119.914 0.047 0.000 2.409 68 V HA 0.504 4.647 4.120 0.039 0.000 0.290 68 V C -2.180 173.904 176.094 -0.017 0.000 1.017 68 V CA -1.654 60.668 62.300 0.037 0.000 0.841 68 V CB 1.336 33.201 31.823 0.070 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.273 nan 4.420 nan 0.000 0.277 69 P C 0.338 177.719 177.300 0.136 0.000 1.271 69 P CA -0.032 63.078 63.100 0.015 0.000 0.795 69 P CB 0.973 32.637 31.700 -0.060 0.000 1.101 70 G N 0.256 109.190 108.800 0.223 0.000 2.634 70 G HA2 0.323 4.307 3.960 0.039 0.000 0.255 70 G HA3 0.323 4.307 3.960 0.039 0.000 0.255 70 G C -2.277 172.818 174.900 0.325 0.000 1.205 70 G CA -1.071 44.233 45.100 0.339 0.000 0.884 70 G HN 0.422 nan 8.290 nan 0.000 0.549 71 P HA 0.078 nan 4.420 nan 0.000 0.269 71 P C -0.441 176.982 177.300 0.206 0.000 1.215 71 P CA -0.450 62.813 63.100 0.273 0.000 0.780 71 P CB 1.153 32.990 31.700 0.227 0.000 0.898 72 L N 3.386 124.664 121.223 0.091 0.000 2.319 72 L HA 0.273 4.636 4.340 0.039 0.000 0.280 72 L C 0.230 177.114 176.870 0.023 0.000 1.099 72 L CA 0.101 54.854 54.840 -0.144 0.000 0.828 72 L CB -0.093 41.743 42.059 -0.371 0.000 1.150 72 L HN 0.313 nan 8.230 nan 0.000 0.442 73 M N 4.981 124.572 119.600 -0.015 0.000 2.264 73 M HA 0.486 4.990 4.480 0.039 0.000 0.352 73 M C -0.939 175.394 176.300 0.055 0.000 1.173 73 M CA -0.537 54.739 55.300 -0.039 0.000 1.075 73 M CB 1.717 34.008 32.600 -0.514 0.000 1.621 73 M HN 0.282 nan 8.290 nan 0.000 0.457 74 V N 4.321 124.405 119.914 0.284 0.000 2.483 74 V HA 0.708 4.852 4.120 0.039 0.000 0.297 74 V C -0.326 175.866 176.094 0.163 0.000 1.027 74 V CA -0.702 61.596 62.300 -0.004 0.000 0.855 74 V CB 1.557 33.088 31.823 -0.486 0.000 0.995 74 V HN 0.768 nan 8.190 nan 0.000 0.424 75 V N 1.299 121.227 119.914 0.023 0.000 3.105 75 V HA 0.718 4.862 4.120 0.039 0.000 0.311 75 V C -0.923 175.071 176.094 -0.167 0.000 1.287 75 V CA -0.798 61.517 62.300 0.025 0.000 1.066 75 V CB 2.544 34.411 31.823 0.073 0.000 1.105 75 V HN 0.781 nan 8.190 nan 0.000 0.462 76 H N -0.111 118.988 119.070 0.048 0.000 2.621 76 H HA 0.470 5.050 4.556 0.040 0.000 0.360 76 H C -0.543 174.791 175.328 0.010 0.000 1.163 76 H CA -0.365 55.706 56.048 0.038 0.000 1.194 76 H CB 2.133 31.914 29.762 0.032 0.000 1.649 76 H HN 0.945 nan 8.280 nan 0.000 0.532 77 E N 1.198 121.483 120.200 0.143 0.000 2.558 77 E HA -0.154 4.219 4.350 0.039 0.000 0.255 77 E C -0.277 176.334 176.600 0.018 0.000 0.968 77 E CA 0.592 57.033 56.400 0.069 0.000 0.939 77 E CB -0.049 29.701 29.700 0.084 0.000 0.921 77 E HN 0.761 nan 8.360 nan 0.000 0.477 78 N N 2.112 120.775 118.700 -0.062 0.000 2.979 78 N HA -0.167 4.597 4.740 0.039 0.000 0.234 78 N C -1.028 174.361 175.510 -0.202 0.000 0.938 78 N CA 0.670 53.635 53.050 -0.142 0.000 0.961 78 N CB -0.470 37.974 38.487 -0.072 0.000 1.089 78 N HN 0.516 nan 8.380 nan 0.000 0.576 79 D N -0.446 119.867 120.400 -0.146 0.000 2.383 79 D HA 0.242 4.905 4.640 0.039 0.000 0.248 79 D C -0.147 175.966 176.300 -0.312 0.000 1.170 79 D CA 0.406 54.346 54.000 -0.100 0.000 0.977 79 D CB 0.397 41.186 40.800 -0.017 0.000 1.120 79 D HN 0.046 nan 8.370 nan 0.000 0.481 80 Y N -0.480 119.726 120.300 -0.156 0.000 2.341 80 Y HA 0.364 4.939 4.550 0.041 0.000 0.337 80 Y C 0.111 175.817 175.900 -0.323 0.000 1.014 80 Y CA -0.821 57.131 58.100 -0.246 0.000 1.111 80 Y CB 1.513 39.872 38.460 -0.167 0.000 1.194 80 Y HN -0.084 nan 8.280 nan 0.000 0.462 81 V N 3.493 123.114 119.914 -0.489 0.000 2.370 81 V HA 0.278 4.422 4.120 0.039 0.000 0.279 81 V C -0.334 175.578 176.094 -0.302 0.000 1.029 81 V CA -0.826 61.182 62.300 -0.486 0.000 0.870 81 V CB 1.285 32.463 31.823 -1.075 0.000 0.984 81 V HN 0.729 nan 8.190 nan 0.000 0.451 82 E N 3.974 124.123 120.200 -0.086 0.000 2.145 82 E HA 0.515 4.888 4.350 0.039 0.000 0.262 82 E C -1.496 175.136 176.600 0.054 0.000 0.883 82 E CA -0.705 55.678 56.400 -0.027 0.000 0.748 82 E CB 1.738 31.418 29.700 -0.034 0.000 1.140 82 E HN 0.573 nan 8.360 nan 0.000 0.417 83 L N 4.468 125.732 121.223 0.069 0.000 2.313 83 L HA 0.459 4.823 4.340 0.039 0.000 0.283 83 L C -0.796 176.129 176.870 0.092 0.000 1.013 83 L CA -0.441 54.467 54.840 0.114 0.000 0.816 83 L CB 1.312 43.444 42.059 0.123 0.000 1.236 83 L HN 0.430 nan 8.230 nan 0.000 0.419 84 R N 4.817 125.370 120.500 0.088 0.000 2.229 84 R HA 0.542 4.906 4.340 0.039 0.000 0.332 84 R C -1.651 174.698 176.300 0.082 0.000 0.989 84 R CA -0.720 55.423 56.100 0.071 0.000 0.842 84 R CB 0.965 31.297 30.300 0.055 0.000 1.119 84 R HN 0.664 nan 8.270 nan 0.000 0.456 85 L N 6.827 128.101 121.223 0.085 0.000 2.305 85 L HA 0.503 4.866 4.340 0.039 0.000 0.284 85 L C -1.214 175.710 176.870 0.091 0.000 1.013 85 L CA -0.371 54.529 54.840 0.100 0.000 0.819 85 L CB 1.466 43.596 42.059 0.119 0.000 1.227 85 L HN 0.623 nan 8.230 nan 0.000 0.417 86 I N 4.746 125.369 120.570 0.089 0.000 2.406 86 I HA 0.388 4.582 4.170 0.039 0.000 0.290 86 I C -0.397 175.763 176.117 0.073 0.000 0.999 86 I CA -0.496 60.847 61.300 0.073 0.000 1.124 86 I CB 1.628 39.664 38.000 0.060 0.000 1.289 86 I HN 0.547 nan 8.210 nan 0.000 0.441 87 N N 8.798 127.542 118.700 0.074 0.000 2.707 87 N HA 0.363 5.126 4.740 0.039 0.000 0.235 87 N C -2.657 172.891 175.510 0.063 0.000 1.028 87 N CA -2.268 50.829 53.050 0.079 0.000 0.906 87 N CB 1.158 39.719 38.487 0.124 0.000 1.131 87 N HN 0.193 nan 8.380 nan 0.000 0.509 88 P HA 0.058 nan 4.420 nan 0.000 0.268 88 P C 0.221 177.545 177.300 0.039 0.000 1.208 88 P CA 0.020 63.143 63.100 0.039 0.000 0.777 88 P CB 0.970 32.688 31.700 0.031 0.000 0.875 89 D N 0.451 120.870 120.400 0.033 0.000 2.384 89 D HA -0.120 4.544 4.640 0.039 0.000 0.222 89 D C 1.019 177.336 176.300 0.028 0.000 0.976 89 D CA 1.280 55.298 54.000 0.029 0.000 0.915 89 D CB -0.946 39.869 40.800 0.024 0.000 0.896 89 D HN 0.422 nan 8.370 nan 0.000 0.523 90 T N -2.507 112.064 114.554 0.028 0.000 3.085 90 T HA -0.028 4.345 4.350 0.039 0.000 0.263 90 T C 0.987 175.706 174.700 0.031 0.000 1.127 90 T CA -0.182 61.934 62.100 0.026 0.000 1.103 90 T CB -0.060 68.822 68.868 0.023 0.000 0.921 90 T HN -0.053 nan 8.240 nan 0.000 0.510 91 N N 2.036 120.759 118.700 0.039 0.000 2.445 91 N HA 0.277 5.040 4.740 0.039 0.000 0.264 91 N C 1.308 176.847 175.510 0.048 0.000 1.227 91 N CA 0.431 53.513 53.050 0.054 0.000 0.963 91 N CB 1.495 40.035 38.487 0.089 0.000 1.188 91 N HN 0.460 nan 8.380 nan 0.000 0.491 92 T N -2.881 111.700 114.554 0.046 0.000 2.971 92 T HA 0.348 4.722 4.350 0.039 0.000 0.252 92 T C 0.664 175.363 174.700 -0.002 0.000 1.022 92 T CA 0.086 62.198 62.100 0.020 0.000 0.980 92 T CB 0.069 68.943 68.868 0.011 0.000 1.044 92 T HN 0.227 nan 8.240 nan 0.000 0.501 93 L N 1.087 122.301 121.223 -0.016 0.000 2.319 93 L HA 0.681 5.045 4.340 0.039 0.000 0.267 93 L C -0.628 176.071 176.870 -0.285 0.000 1.011 93 L CA -1.640 53.111 54.840 -0.147 0.000 0.818 93 L CB 2.049 43.968 42.059 -0.235 0.000 1.316 93 L HN 0.072 nan 8.230 nan 0.000 0.432 94 L N 1.173 122.231 121.223 -0.275 0.000 2.380 94 L HA 0.379 4.743 4.340 0.039 0.000 0.273 94 L C -0.606 175.987 176.870 -0.462 0.000 1.138 94 L CA 0.489 55.191 54.840 -0.231 0.000 0.832 94 L CB 0.127 42.109 42.059 -0.128 0.000 1.124 94 L HN 0.441 nan 8.230 nan 0.000 0.454 95 H N 3.067 122.152 119.070 0.024 0.000 2.949 95 H HA 0.609 5.188 4.556 0.039 0.000 0.356 95 H C -0.933 174.407 175.328 0.020 0.000 1.212 95 H CA -0.784 55.273 56.048 0.015 0.000 1.136 95 H CB 1.958 31.733 29.762 0.022 0.000 1.869 95 H HN 0.798 nan 8.280 nan 0.000 0.556 96 N N 0.257 119.067 118.700 0.185 0.000 3.449 96 N HA 0.373 5.137 4.740 0.039 0.000 0.312 96 N C -1.553 174.075 175.510 0.196 0.000 1.582 96 N CA -0.678 52.458 53.050 0.143 0.000 0.850 96 N CB 1.887 40.412 38.487 0.065 0.000 1.822 96 N HN 0.636 nan 8.380 nan 0.000 0.577 97 I N -0.527 120.104 120.570 0.101 0.000 2.644 97 I HA 0.367 4.561 4.170 0.039 0.000 0.291 97 I C -1.973 174.065 176.117 -0.133 0.000 1.180 97 I CA -0.449 60.844 61.300 -0.013 0.000 1.040 97 I CB 1.896 39.789 38.000 -0.178 0.000 1.255 97 I HN 0.668 nan 8.210 nan 0.000 0.422 98 D N 6.857 127.090 120.400 -0.279 0.000 2.492 98 D HA 0.373 5.036 4.640 0.039 0.000 0.248 98 D C -1.697 174.359 176.300 -0.406 0.000 1.101 98 D CA -0.037 53.800 54.000 -0.271 0.000 0.840 98 D CB 1.026 41.646 40.800 -0.300 0.000 1.209 98 D HN 0.200 nan 8.370 nan 0.000 0.524 99 F N 2.708 122.507 119.950 -0.252 0.000 2.404 99 F HA 0.288 4.838 4.527 0.037 0.000 0.354 99 F C 1.752 177.451 175.800 -0.168 0.000 1.122 99 F CA -0.519 57.319 58.000 -0.270 0.000 1.080 99 F CB 1.361 40.011 39.000 -0.582 0.000 1.131 99 F HN 0.544 nan 8.300 nan 0.000 0.471 100 H N 1.920 120.984 119.070 -0.009 0.000 2.521 100 H HA -0.086 4.492 4.556 0.037 0.000 0.286 100 H C 1.876 177.076 175.328 -0.213 0.000 1.034 100 H CA 0.591 56.647 56.048 0.014 0.000 1.278 100 H CB 0.462 30.355 29.762 0.219 0.000 1.386 100 H HN 0.757 nan 8.280 nan 0.000 0.567 101 A N 1.107 123.695 122.820 -0.385 0.000 2.119 101 A HA 0.223 4.566 4.320 0.039 0.000 0.217 101 A C 1.440 178.627 177.584 -0.661 0.000 1.153 101 A CA 0.590 51.959 52.037 -1.114 0.000 0.692 101 A CB -0.068 18.459 19.000 -0.788 0.000 0.799 101 A HN 0.324 nan 8.150 nan 0.000 0.458 102 A N -0.837 121.602 122.820 -0.635 0.000 2.264 102 A HA 0.606 4.949 4.320 0.039 0.000 0.304 102 A C 0.002 177.420 177.584 -0.275 0.000 1.100 102 A CA -0.157 51.513 52.037 -0.612 0.000 0.839 102 A CB 0.389 18.749 19.000 -1.067 0.000 1.121 102 A HN 0.159 nan 8.150 nan 0.000 0.496 103 T N 0.732 115.189 114.554 -0.163 0.000 2.791 103 T HA 0.659 5.033 4.350 0.039 0.000 0.288 103 T C 0.156 174.823 174.700 -0.054 0.000 0.999 103 T CA 0.634 62.684 62.100 -0.083 0.000 0.952 103 T CB 0.783 69.626 68.868 -0.042 0.000 0.938 103 T HN 2.178 nan 8.240 nan 0.000 0.444 104 G N 2.049 110.821 108.800 -0.047 0.000 2.619 104 G HA2 0.382 4.365 3.960 0.039 0.000 0.686 104 G HA3 0.382 4.365 3.960 0.039 0.000 0.686 104 G C 0.251 175.135 174.900 -0.027 0.000 1.256 104 G CA -0.320 44.765 45.100 -0.026 0.000 0.826 104 G HN 1.777 nan 8.290 nan 0.000 0.619 105 A N -0.743 122.070 122.820 -0.011 0.000 2.665 105 A HA 0.157 4.500 4.320 0.039 0.000 0.301 105 A C 1.518 179.096 177.584 -0.010 0.000 1.509 105 A CA 1.446 53.480 52.037 -0.005 0.000 0.789 105 A CB -1.391 17.611 19.000 0.003 0.000 1.024 105 A HN 2.678 nan 8.150 nan 0.000 0.460 106 L N -3.771 117.443 121.223 -0.015 0.000 3.608 106 L HA -0.178 4.186 4.340 0.039 0.000 0.422 106 L C 1.751 178.603 176.870 -0.029 0.000 1.260 106 L CA 2.049 56.881 54.840 -0.014 0.000 0.889 106 L CB -2.240 39.819 42.059 -0.001 0.000 1.821 106 L HN 2.376 nan 8.230 nan 0.000 0.884 107 G N -1.763 107.007 108.800 -0.050 0.000 2.168 107 G HA2 0.083 4.067 3.960 0.039 0.000 0.263 107 G HA3 0.083 4.067 3.960 0.039 0.000 0.263 107 G C 1.628 176.487 174.900 -0.069 0.000 0.977 107 G CA 0.985 46.037 45.100 -0.081 0.000 0.659 107 G HN 2.078 nan 8.290 nan 0.000 0.533 108 G N -1.881 106.899 108.800 -0.033 0.000 2.211 108 G HA2 0.140 4.124 3.960 0.039 0.000 0.201 108 G HA3 0.140 4.124 3.960 0.039 0.000 0.201 108 G C 1.936 176.849 174.900 0.022 0.000 0.997 108 G CA 1.045 46.152 45.100 0.012 0.000 0.652 108 G HN 1.822 nan 8.290 nan 0.000 0.500 109 G N 1.076 109.875 108.800 -0.002 0.000 2.440 109 G HA2 0.169 4.152 3.960 0.039 0.000 0.218 109 G HA3 0.169 4.152 3.960 0.039 0.000 0.218 109 G C 1.901 176.810 174.900 0.014 0.000 1.154 109 G CA 2.507 47.608 45.100 0.003 0.000 0.767 109 G HN 1.603 nan 8.290 nan 0.000 0.552 110 A N -0.490 122.337 122.820 0.011 0.000 2.168 110 A HA 0.312 4.656 4.320 0.039 0.000 0.215 110 A C 1.920 179.516 177.584 0.019 0.000 1.152 110 A CA 0.794 52.839 52.037 0.013 0.000 0.716 110 A CB -0.054 18.952 19.000 0.010 0.000 0.794 110 A HN 0.295 nan 8.150 nan 0.000 0.465 111 L N -0.697 120.542 121.223 0.027 0.000 2.640 111 L HA 0.118 4.482 4.340 0.039 0.000 0.230 111 L C 1.636 178.533 176.870 0.045 0.000 1.123 111 L CA 1.708 56.569 54.840 0.035 0.000 0.900 111 L CB 0.099 42.182 42.059 0.040 0.000 1.146 111 L HN 0.480 nan 8.230 nan 0.000 0.484 112 T N -4.748 109.835 114.554 0.049 0.000 3.252 112 T HA 0.225 4.598 4.350 0.039 0.000 0.286 112 T C 0.568 175.305 174.700 0.063 0.000 1.013 112 T CA -0.369 61.770 62.100 0.064 0.000 0.914 112 T CB -0.192 68.726 68.868 0.084 0.000 1.131 112 T HN 0.085 nan 8.240 nan 0.000 0.529 113 Q N 2.277 122.103 119.800 0.043 0.000 2.286 113 Q HA 0.417 4.781 4.340 0.039 0.000 0.265 113 Q C -0.275 175.749 176.000 0.040 0.000 1.080 113 Q CA -0.375 55.449 55.803 0.034 0.000 0.906 113 Q CB 0.776 29.521 28.738 0.013 0.000 1.227 113 Q HN 0.567 nan 8.270 nan 0.000 0.409 114 V N 0.501 120.448 119.914 0.056 0.000 2.487 114 V HA 0.518 4.662 4.120 0.039 0.000 0.298 114 V C -0.301 175.825 176.094 0.053 0.000 1.028 114 V CA -1.180 61.156 62.300 0.059 0.000 0.860 114 V CB 1.744 33.615 31.823 0.081 0.000 0.991 114 V HN 0.574 nan 8.190 nan 0.000 0.427 115 N N 3.530 122.251 118.700 0.034 0.000 2.434 115 N HA 0.489 5.253 4.740 0.039 0.000 0.266 115 N C -2.744 172.792 175.510 0.043 0.000 1.223 115 N CA -1.518 51.545 53.050 0.022 0.000 0.972 115 N CB 1.148 39.641 38.487 0.010 0.000 1.207 115 N HN 0.444 nan 8.380 nan 0.000 0.525 116 P HA 0.050 nan 4.420 nan 0.000 0.264 116 P C 0.620 177.943 177.300 0.038 0.000 1.193 116 P CA 0.907 64.036 63.100 0.049 0.000 0.763 116 P CB 0.260 31.984 31.700 0.039 0.000 0.810 117 G N 1.603 110.427 108.800 0.040 0.000 2.176 117 G HA2 -0.189 3.795 3.960 0.039 0.000 0.232 117 G HA3 -0.189 3.795 3.960 0.039 0.000 0.232 117 G C -0.038 174.882 174.900 0.034 0.000 0.986 117 G CA -0.308 44.811 45.100 0.033 0.000 0.643 117 G HN 0.538 nan 8.290 nan 0.000 0.522 118 E N 0.202 120.427 120.200 0.041 0.000 2.281 118 E HA 0.638 5.011 4.350 0.039 0.000 0.262 118 E C -0.002 176.628 176.600 0.049 0.000 0.933 118 E CA -0.552 55.872 56.400 0.040 0.000 0.809 118 E CB 1.490 31.213 29.700 0.039 0.000 1.242 118 E HN 0.604 nan 8.360 nan 0.000 0.418 119 E N -0.176 120.052 120.200 0.046 0.000 2.449 119 E HA 0.669 5.043 4.350 0.039 0.000 0.278 119 E C -1.179 175.451 176.600 0.050 0.000 0.992 119 E CA -0.820 55.612 56.400 0.053 0.000 0.807 119 E CB 2.486 32.214 29.700 0.047 0.000 1.350 119 E HN 0.334 nan 8.360 nan 0.000 0.462 120 T N -0.398 114.190 114.554 0.057 0.000 2.802 120 T HA 0.467 4.840 4.350 0.039 0.000 0.311 120 T C -1.646 173.089 174.700 0.058 0.000 1.405 120 T CA -0.427 61.705 62.100 0.054 0.000 1.016 120 T CB 2.102 71.005 68.868 0.059 0.000 1.352 120 T HN 0.484 nan 8.240 nan 0.000 0.498 121 T N 3.021 117.606 114.554 0.052 0.000 2.881 121 T HA 0.628 5.002 4.350 0.039 0.000 0.291 121 T C -1.206 173.529 174.700 0.058 0.000 0.990 121 T CA -0.449 61.682 62.100 0.052 0.000 0.976 121 T CB 1.092 69.981 68.868 0.034 0.000 0.970 121 T HN 0.545 nan 8.240 nan 0.000 0.438 122 L N 3.193 124.463 121.223 0.078 0.000 2.334 122 L HA 0.816 5.180 4.340 0.039 0.000 0.273 122 L C -0.318 176.605 176.870 0.089 0.000 1.013 122 L CA -0.617 54.279 54.840 0.095 0.000 0.816 122 L CB 1.478 43.620 42.059 0.137 0.000 1.278 122 L HN 0.600 nan 8.230 nan 0.000 0.431 123 R N 3.899 124.457 120.500 0.096 0.000 2.628 123 R HA 0.688 5.051 4.340 0.039 0.000 0.288 123 R C -1.915 174.484 176.300 0.165 0.000 0.980 123 R CA -0.567 55.575 56.100 0.070 0.000 0.891 123 R CB 1.407 31.730 30.300 0.039 0.000 1.188 123 R HN 0.657 nan 8.270 nan 0.000 0.450 124 F N 0.564 120.495 119.950 -0.032 0.000 2.631 124 F HA 0.509 5.059 4.527 0.039 0.000 0.308 124 F C -1.468 174.267 175.800 -0.108 0.000 1.097 124 F CA -1.187 56.773 58.000 -0.067 0.000 0.952 124 F CB 1.454 40.358 39.000 -0.161 0.000 1.307 124 F HN 0.335 nan 8.300 nan 0.000 0.450 125 K N 2.268 122.660 120.400 -0.014 0.000 2.234 125 K HA 0.713 5.057 4.320 0.039 0.000 0.282 125 K C -0.479 176.022 176.600 -0.165 0.000 1.039 125 K CA -0.613 55.452 56.287 -0.370 0.000 0.928 125 K CB 1.353 33.615 32.500 -0.396 0.000 1.039 125 K HN 0.934 nan 8.250 nan 0.000 0.470 126 A N 3.781 126.422 122.820 -0.299 0.000 2.922 126 A HA 0.085 4.428 4.320 0.039 0.000 0.298 126 A C 1.004 178.532 177.584 -0.093 0.000 1.588 126 A CA -0.349 51.615 52.037 -0.121 0.000 1.288 126 A CB -0.567 18.342 19.000 -0.152 0.000 1.130 126 A HN 0.936 nan 8.150 nan 0.000 0.557 127 T N -1.022 113.496 114.554 -0.061 0.000 3.023 127 T HA 0.089 4.463 4.350 0.039 0.000 0.266 127 T C 0.658 175.369 174.700 0.019 0.000 1.093 127 T CA 0.881 62.960 62.100 -0.035 0.000 1.129 127 T CB -0.157 68.693 68.868 -0.029 0.000 0.899 127 T HN 0.503 nan 8.240 nan 0.000 0.491 128 K N 2.560 122.992 120.400 0.053 0.000 2.345 128 K HA 0.469 4.813 4.320 0.039 0.000 0.255 128 K C -3.001 173.747 176.600 0.246 0.000 0.934 128 K CA -2.481 53.897 56.287 0.151 0.000 0.801 128 K CB 2.244 34.879 32.500 0.225 0.000 1.137 128 K HN 0.102 nan 8.250 nan 0.000 0.424 129 P HA 0.348 nan 4.420 nan 0.000 0.284 129 P C -0.267 177.024 177.300 -0.015 0.000 1.253 129 P CA -0.055 63.153 63.100 0.180 0.000 0.800 129 P CB 1.600 33.408 31.700 0.180 0.000 0.961 130 G N 0.757 109.434 108.800 -0.205 0.000 2.368 130 G HA2 0.295 4.279 3.960 0.039 0.000 0.302 130 G HA3 0.295 4.279 3.960 0.039 0.000 0.302 130 G C -1.235 173.223 174.900 -0.736 0.000 1.329 130 G CA -0.432 44.024 45.100 -1.074 0.000 0.935 130 G HN 0.465 nan 8.290 nan 0.000 0.590 131 V N -1.686 117.704 119.914 -0.873 0.000 2.439 131 V HA 0.899 5.042 4.120 0.039 0.000 0.282 131 V C -0.370 175.416 176.094 -0.513 0.000 1.039 131 V CA -0.866 61.194 62.300 -0.400 0.000 0.913 131 V CB 0.696 32.382 31.823 -0.229 0.000 0.983 131 V HN 0.703 nan 8.190 nan 0.000 0.460 132 F N 1.868 121.787 119.950 -0.051 0.000 2.611 132 F HA 0.750 5.307 4.527 0.050 0.000 0.324 132 F C 0.134 175.919 175.800 -0.026 0.000 1.061 132 F CA -1.078 56.932 58.000 0.017 0.000 0.954 132 F CB 2.126 41.178 39.000 0.087 0.000 1.301 132 F HN 0.349 nan 8.300 nan 0.000 0.482 133 V N 1.535 121.529 119.914 0.133 0.000 2.617 133 V HA 0.356 4.500 4.120 0.039 0.000 0.298 133 V C -1.094 174.840 176.094 -0.266 0.000 1.048 133 V CA -0.604 61.608 62.300 -0.146 0.000 0.964 133 V CB 1.406 33.103 31.823 -0.209 0.000 1.004 133 V HN 0.622 nan 8.190 nan 0.000 0.466 134 Y N 2.709 122.836 120.300 -0.288 0.000 2.462 134 Y HA 0.891 5.465 4.550 0.041 0.000 0.346 134 Y C -0.645 175.067 175.900 -0.314 0.000 0.976 134 Y CA -1.550 56.229 58.100 -0.535 0.000 1.044 134 Y CB 1.249 39.157 38.460 -0.920 0.000 1.230 134 Y HN 0.875 nan 8.280 nan 0.000 0.455 135 H N 0.383 119.429 119.070 -0.040 0.000 3.014 135 H HA 0.505 5.084 4.556 0.038 0.000 0.337 135 H C -1.447 174.024 175.328 0.239 0.000 1.320 135 H CA -1.528 54.620 56.048 0.167 0.000 1.128 135 H CB 0.774 30.567 29.762 0.052 0.000 1.862 135 H HN 1.112 nan 8.280 nan 0.000 0.536 136 C N 1.793 121.397 119.300 0.506 0.000 2.652 136 C HA 0.760 5.244 4.460 0.039 0.000 0.412 136 C C 0.695 175.868 174.990 0.304 0.000 1.294 136 C CA 0.692 59.915 59.018 0.341 0.000 2.127 136 C CB -1.158 26.733 27.740 0.250 0.000 2.691 136 C HN 0.996 nan 8.230 nan 0.000 0.615 137 A N 6.711 129.616 122.820 0.142 0.000 3.277 137 A HA 0.532 4.875 4.320 0.039 0.000 0.281 137 A C -2.970 174.616 177.584 0.002 0.000 1.179 137 A CA -0.662 51.447 52.037 0.119 0.000 0.879 137 A CB 0.231 19.328 19.000 0.162 0.000 1.374 137 A HN 0.722 nan 8.150 nan 0.000 0.590 138 P HA 0.357 nan 4.420 nan 0.000 0.286 138 P C -0.088 177.168 177.300 -0.074 0.000 1.269 138 P CA -0.168 62.845 63.100 -0.144 0.000 0.787 138 P CB 0.901 32.397 31.700 -0.340 0.000 0.920 139 E N 2.787 122.966 120.200 -0.036 0.000 2.694 139 E HA 0.145 4.518 4.350 0.039 0.000 0.250 139 E C 1.440 178.039 176.600 -0.002 0.000 0.963 139 E CA 1.940 58.335 56.400 -0.008 0.000 0.949 139 E CB -0.901 28.795 29.700 -0.007 0.000 0.911 139 E HN 0.753 nan 8.360 nan 0.000 0.500 140 G N 3.870 112.685 108.800 0.025 0.000 2.253 140 G HA2 -0.299 3.685 3.960 0.039 0.000 0.251 140 G HA3 -0.299 3.685 3.960 0.039 0.000 0.251 140 G C 0.641 175.598 174.900 0.096 0.000 0.998 140 G CA 0.585 45.713 45.100 0.046 0.000 0.621 140 G HN 0.710 nan 8.290 nan 0.000 0.524 141 M N -0.410 119.251 119.600 0.101 0.000 2.747 141 M HA 0.585 5.089 4.480 0.039 0.000 0.402 141 M C 1.256 177.707 176.300 0.252 0.000 1.238 141 M CA -0.254 55.198 55.300 0.254 0.000 0.877 141 M CB 0.449 33.249 32.600 0.334 0.000 1.424 141 M HN -0.062 nan 8.290 nan 0.000 0.511 142 V N 2.329 122.331 119.914 0.148 0.000 2.219 142 V HA -0.146 3.998 4.120 0.039 0.000 0.248 142 V C -0.114 176.096 176.094 0.193 0.000 1.053 142 V CA 2.462 64.848 62.300 0.142 0.000 1.009 142 V CB -1.923 29.972 31.823 0.121 0.000 0.636 142 V HN 0.410 nan 8.190 nan 0.000 0.445 143 P HA -0.216 nan 4.420 nan 0.000 0.216 143 P C 1.469 178.927 177.300 0.264 0.000 1.150 143 P CA 1.901 65.093 63.100 0.153 0.000 0.837 143 P CB -0.205 31.545 31.700 0.084 0.000 0.786 144 W N 1.273 122.665 121.300 0.154 0.000 2.358 144 W HA -0.145 4.538 4.660 0.038 0.000 0.303 144 W C 2.477 179.119 176.519 0.206 0.000 1.208 144 W CA 1.506 58.964 57.345 0.188 0.000 1.274 144 W CB -1.299 28.326 29.460 0.276 0.000 1.138 144 W HN 0.109 nan 8.180 nan 0.000 0.515 145 H N -1.500 117.604 119.070 0.056 0.000 2.395 145 H HA -0.107 4.473 4.556 0.039 0.000 0.299 145 H C 2.185 177.496 175.328 -0.028 0.000 1.070 145 H CA 1.747 57.736 56.048 -0.098 0.000 1.356 145 H CB -0.298 29.458 29.762 -0.011 0.000 1.401 145 H HN -0.019 nan 8.280 nan 0.000 0.524 146 V N 0.986 120.998 119.914 0.162 0.000 2.307 146 V HA -0.205 3.938 4.120 0.039 0.000 0.245 146 V C 2.607 178.736 176.094 0.058 0.000 1.045 146 V CA 2.220 64.565 62.300 0.075 0.000 1.024 146 V CB -0.661 31.146 31.823 -0.026 0.000 0.651 146 V HN 0.600 nan 8.190 nan 0.000 0.449 147 T N -3.249 111.373 114.554 0.113 0.000 3.160 147 T HA 0.003 4.377 4.350 0.039 0.000 0.257 147 T C 1.328 176.178 174.700 0.251 0.000 1.147 147 T CA 0.961 63.168 62.100 0.179 0.000 1.064 147 T CB -0.044 69.007 68.868 0.305 0.000 0.949 147 T HN 0.313 nan 8.240 nan 0.000 0.526 148 S N 0.450 116.228 115.700 0.130 0.000 2.572 148 S HA 0.507 5.000 4.470 0.039 0.000 0.228 148 S C 1.594 176.283 174.600 0.148 0.000 0.963 148 S CA -0.019 58.251 58.200 0.116 0.000 0.939 148 S CB 0.046 63.119 63.200 -0.212 0.000 0.804 148 S HN 0.917 nan 8.310 nan 0.000 0.480 149 G N 1.707 110.580 108.800 0.121 0.000 2.157 149 G HA2 -0.253 3.731 3.960 0.039 0.000 0.239 149 G HA3 -0.253 3.731 3.960 0.039 0.000 0.239 149 G C 0.179 175.087 174.900 0.012 0.000 0.982 149 G CA 0.019 45.156 45.100 0.062 0.000 0.650 149 G HN 0.486 nan 8.290 nan 0.000 0.527 150 M N 1.657 121.248 119.600 -0.016 0.000 3.422 150 M HA 0.417 4.921 4.480 0.039 0.000 0.248 150 M C 0.259 176.690 176.300 0.219 0.000 1.433 150 M CA 0.109 55.377 55.300 -0.053 0.000 1.592 150 M CB -0.599 31.880 32.600 -0.203 0.000 1.078 150 M HN 0.573 nan 8.290 nan 0.000 0.578 151 N N 0.019 118.881 118.700 0.270 0.000 2.859 151 N HA 0.860 5.624 4.740 0.039 0.000 0.250 151 N C -0.827 174.648 175.510 -0.058 0.000 1.341 151 N CA -0.954 52.207 53.050 0.185 0.000 0.881 151 N CB 1.338 39.859 38.487 0.057 0.000 1.516 151 N HN 0.185 nan 8.380 nan 0.000 0.503 152 G N -0.789 107.602 108.800 -0.682 0.000 2.772 152 G HA2 0.898 4.882 3.960 0.039 0.000 0.284 152 G HA3 0.898 4.882 3.960 0.039 0.000 0.284 152 G C -1.772 172.537 174.900 -0.985 0.000 1.217 152 G CA -0.325 44.287 45.100 -0.813 0.000 0.831 152 G HN 1.050 nan 8.290 nan 0.000 0.523 153 A N -1.061 121.270 122.820 -0.814 0.000 2.606 153 A HA 0.786 5.129 4.320 0.039 0.000 0.293 153 A C -1.771 175.761 177.584 -0.086 0.000 1.082 153 A CA -0.448 51.348 52.037 -0.402 0.000 0.685 153 A CB 1.580 20.370 19.000 -0.349 0.000 1.284 153 A HN 1.534 nan 8.150 nan 0.000 0.408 154 I N 0.930 121.561 120.570 0.101 0.000 2.533 154 I HA 0.656 4.850 4.170 0.039 0.000 0.290 154 I C -0.912 175.280 176.117 0.125 0.000 1.056 154 I CA -0.913 60.477 61.300 0.151 0.000 1.057 154 I CB 1.597 39.784 38.000 0.311 0.000 1.240 154 I HN 0.842 nan 8.210 nan 0.000 0.423 155 M N 8.139 127.757 119.600 0.030 0.000 2.149 155 M HA 0.471 4.975 4.480 0.039 0.000 0.342 155 M C -1.719 174.619 176.300 0.064 0.000 1.068 155 M CA -0.611 54.710 55.300 0.035 0.000 0.991 155 M CB 1.342 33.913 32.600 -0.049 0.000 1.596 155 M HN 0.423 nan 8.290 nan 0.000 0.439 156 V N 7.215 127.220 119.914 0.152 0.000 2.259 156 V HA 0.311 4.454 4.120 0.039 0.000 0.267 156 V C -0.078 176.109 176.094 0.155 0.000 1.051 156 V CA -0.563 61.817 62.300 0.133 0.000 0.830 156 V CB 0.555 32.510 31.823 0.219 0.000 1.080 156 V HN 0.822 nan 8.190 nan 0.000 0.467 157 L N 6.775 128.013 121.223 0.025 0.000 2.397 157 L HA 0.346 4.709 4.340 0.039 0.000 0.271 157 L C -2.102 174.844 176.870 0.127 0.000 1.148 157 L CA -1.537 53.325 54.840 0.038 0.000 0.825 157 L CB 1.029 42.999 42.059 -0.149 0.000 1.117 157 L HN 0.344 nan 8.230 nan 0.000 0.456 158 P HA 0.036 nan 4.420 nan 0.000 0.269 158 P C 0.152 177.556 177.300 0.173 0.000 1.209 158 P CA -0.296 62.876 63.100 0.119 0.000 0.776 158 P CB 0.497 32.228 31.700 0.051 0.000 0.876 159 R N 2.278 122.856 120.500 0.130 0.000 2.249 159 R HA -0.138 4.225 4.340 0.039 0.000 0.230 159 R C 0.309 176.612 176.300 0.006 0.000 1.121 159 R CA 1.545 57.684 56.100 0.066 0.000 0.997 159 R CB -0.333 29.971 30.300 0.006 0.000 0.867 159 R HN 0.587 nan 8.270 nan 0.000 0.465 160 D N -1.367 119.044 120.400 0.019 0.000 2.559 160 D HA 0.164 4.828 4.640 0.039 0.000 0.234 160 D C 0.664 176.954 176.300 -0.016 0.000 1.226 160 D CA 0.327 54.321 54.000 -0.010 0.000 0.830 160 D CB 0.041 40.831 40.800 -0.017 0.000 1.028 160 D HN 0.236 nan 8.370 nan 0.000 0.492 161 G N 0.346 109.152 108.800 0.009 0.000 2.796 161 G HA2 -0.216 3.768 3.960 0.039 0.000 0.226 161 G HA3 -0.216 3.768 3.960 0.039 0.000 0.226 161 G C -0.535 174.292 174.900 -0.122 0.000 1.381 161 G CA -0.392 44.685 45.100 -0.038 0.000 0.867 161 G HN 0.336 nan 8.290 nan 0.000 0.552 162 L N 0.314 121.426 121.223 -0.184 0.000 2.436 162 L HA 0.584 4.947 4.340 0.039 0.000 0.265 162 L C 0.510 177.278 176.870 -0.169 0.000 1.168 162 L CA -0.470 54.203 54.840 -0.278 0.000 0.815 162 L CB 0.917 42.775 42.059 -0.336 0.000 1.109 162 L HN 0.483 nan 8.230 nan 0.000 0.462 163 K N 0.780 121.115 120.400 -0.108 0.000 2.477 163 K HA 0.362 4.705 4.320 0.039 0.000 0.255 163 K C -1.084 175.461 176.600 -0.091 0.000 0.952 163 K CA -0.847 55.383 56.287 -0.095 0.000 0.826 163 K CB 1.969 34.447 32.500 -0.037 0.000 1.331 163 K HN 0.566 nan 8.250 nan 0.000 0.437 164 D N -0.091 120.171 120.400 -0.230 0.000 2.478 164 D HA 0.105 4.768 4.640 0.039 0.000 0.274 164 D C 0.527 176.766 176.300 -0.102 0.000 1.234 164 D CA -0.191 53.615 54.000 -0.322 0.000 1.069 164 D CB 0.409 40.953 40.800 -0.426 0.000 1.113 164 D HN 0.318 nan 8.370 nan 0.000 0.571 165 E N -1.123 119.047 120.200 -0.051 0.000 2.268 165 E HA -0.081 4.293 4.350 0.039 0.000 0.195 165 E C 1.070 177.664 176.600 -0.009 0.000 0.995 165 E CA 1.061 57.451 56.400 -0.017 0.000 0.836 165 E CB -0.191 29.501 29.700 -0.012 0.000 0.763 165 E HN 0.437 nan 8.360 nan 0.000 0.491 166 K N -0.796 119.593 120.400 -0.017 0.000 2.387 166 K HA 0.242 4.585 4.320 0.039 0.000 0.198 166 K C 0.767 177.356 176.600 -0.019 0.000 1.022 166 K CA 0.468 56.747 56.287 -0.014 0.000 1.128 166 K CB 0.764 33.256 32.500 -0.012 0.000 0.853 166 K HN 0.188 nan 8.250 nan 0.000 0.523 167 G N 2.117 110.902 108.800 -0.025 0.000 2.143 167 G HA2 -0.315 3.668 3.960 0.039 0.000 0.249 167 G HA3 -0.315 3.668 3.960 0.039 0.000 0.249 167 G C -0.085 174.789 174.900 -0.043 0.000 0.981 167 G CA 0.174 45.260 45.100 -0.023 0.000 0.665 167 G HN 0.392 nan 8.290 nan 0.000 0.528 168 Q N 0.587 120.348 119.800 -0.065 0.000 2.230 168 Q HA 0.599 4.962 4.340 0.039 0.000 0.248 168 Q C -2.331 173.599 176.000 -0.116 0.000 0.915 168 Q CA -1.949 53.809 55.803 -0.076 0.000 0.900 168 Q CB 1.366 30.062 28.738 -0.069 0.000 1.229 168 Q HN 0.197 nan 8.270 nan 0.000 0.439 169 P HA 0.032 nan 4.420 nan 0.000 0.268 169 P C -1.211 175.983 177.300 -0.176 0.000 1.205 169 P CA 0.414 63.442 63.100 -0.120 0.000 0.771 169 P CB 0.440 32.091 31.700 -0.082 0.000 0.858 170 L N 3.057 124.151 121.223 -0.215 0.000 2.343 170 L HA 0.405 4.768 4.340 0.039 0.000 0.278 170 L C -0.158 176.668 176.870 -0.074 0.000 0.996 170 L CA -0.225 54.426 54.840 -0.314 0.000 0.831 170 L CB 1.826 43.488 42.059 -0.660 0.000 1.232 170 L HN 0.249 nan 8.230 nan 0.000 0.413 171 T N 1.892 116.497 114.554 0.086 0.000 2.786 171 T HA 0.468 4.842 4.350 0.039 0.000 0.283 171 T C -0.686 174.187 174.700 0.289 0.000 0.992 171 T CA -0.429 61.716 62.100 0.076 0.000 0.954 171 T CB 0.703 69.556 68.868 -0.024 0.000 0.934 171 T HN 0.306 nan 8.240 nan 0.000 0.440 172 Y N 0.677 121.132 120.300 0.259 0.000 2.352 172 Y HA 0.583 5.157 4.550 0.040 0.000 0.326 172 Y C 0.601 176.506 175.900 0.009 0.000 1.166 172 Y CA -1.191 56.955 58.100 0.077 0.000 1.182 172 Y CB 0.708 39.173 38.460 0.007 0.000 1.216 172 Y HN 0.425 nan 8.280 nan 0.000 0.474 173 D N 1.016 121.496 120.400 0.134 0.000 2.277 173 D HA 0.071 4.735 4.640 0.039 0.000 0.209 173 D C -0.141 176.222 176.300 0.105 0.000 0.970 173 D CA 0.929 54.971 54.000 0.069 0.000 0.874 173 D CB 0.444 41.270 40.800 0.044 0.000 0.982 173 D HN 0.548 nan 8.370 nan 0.000 0.504 174 K N 0.290 120.766 120.400 0.127 0.000 2.435 174 K HA 0.614 4.958 4.320 0.039 0.000 0.251 174 K C -1.028 175.534 176.600 -0.064 0.000 0.954 174 K CA -0.649 55.639 56.287 0.002 0.000 0.820 174 K CB 3.295 35.755 32.500 -0.067 0.000 1.292 174 K HN -0.112 nan 8.250 nan 0.000 0.436 175 I N 1.846 122.268 120.570 -0.246 0.000 2.656 175 I HA 0.426 4.619 4.170 0.039 0.000 0.292 175 I C -1.885 174.014 176.117 -0.364 0.000 1.144 175 I CA -0.713 60.417 61.300 -0.283 0.000 1.038 175 I CB 1.262 39.107 38.000 -0.258 0.000 1.244 175 I HN 0.586 nan 8.210 nan 0.000 0.420 176 Y N 6.130 126.417 120.300 -0.022 0.000 2.512 176 Y HA 0.436 5.008 4.550 0.038 0.000 0.348 176 Y C -1.152 174.750 175.900 0.004 0.000 0.990 176 Y CA -0.625 57.439 58.100 -0.060 0.000 1.033 176 Y CB 1.826 40.193 38.460 -0.155 0.000 1.259 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.315 122.620 120.300 0.009 0.000 2.328 177 Y HA 0.683 5.254 4.550 0.036 0.000 0.333 177 Y C -1.467 174.347 175.900 -0.143 0.000 0.958 177 Y CA -1.896 56.170 58.100 -0.056 0.000 1.167 177 Y CB 0.913 39.349 38.460 -0.040 0.000 1.151 177 Y HN 0.347 nan 8.280 nan 0.000 0.470 178 V N 6.411 126.073 119.914 -0.419 0.000 2.328 178 V HA 0.549 4.693 4.120 0.039 0.000 0.278 178 V C 0.452 176.004 176.094 -0.904 0.000 1.021 178 V CA -0.511 61.360 62.300 -0.714 0.000 0.838 178 V CB 1.145 32.549 31.823 -0.699 0.000 0.999 178 V HN 0.996 nan 8.190 nan 0.000 0.447 179 G N 3.416 111.670 108.800 -0.910 0.000 2.329 179 G HA2 0.521 4.505 3.960 0.039 0.000 0.309 179 G HA3 0.521 4.505 3.960 0.039 0.000 0.309 179 G C -0.473 174.233 174.900 -0.323 0.000 1.110 179 G CA -0.320 44.423 45.100 -0.596 0.000 0.923 179 G HN 0.717 nan 8.290 nan 0.000 0.430 180 E N 1.544 121.629 120.200 -0.192 0.000 2.197 180 E HA 0.411 4.785 4.350 0.039 0.000 0.281 180 E C -0.614 175.950 176.600 -0.060 0.000 0.995 180 E CA -0.619 55.812 56.400 0.052 0.000 0.808 180 E CB 1.121 30.987 29.700 0.277 0.000 1.093 180 E HN 0.367 nan 8.360 nan 0.000 0.394 181 Q N 3.605 123.307 119.800 -0.163 0.000 2.321 181 Q HA 0.206 4.570 4.340 0.039 0.000 0.270 181 Q C -1.806 173.898 176.000 -0.493 0.000 1.032 181 Q CA -0.831 54.737 55.803 -0.391 0.000 0.784 181 Q CB 1.347 29.697 28.738 -0.647 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.277 123.445 120.400 -0.385 0.000 2.232 182 D HA 0.325 4.988 4.640 0.039 0.000 0.242 182 D C -0.832 175.242 176.300 -0.377 0.000 1.093 182 D CA -0.176 53.626 54.000 -0.331 0.000 0.845 182 D CB 0.525 41.231 40.800 -0.158 0.000 1.124 182 D HN 0.219 nan 8.370 nan 0.000 0.467 183 F N 0.964 120.767 119.950 -0.245 0.000 2.522 183 F HA 0.366 4.919 4.527 0.043 0.000 0.324 183 F C -0.435 175.154 175.800 -0.351 0.000 1.077 183 F CA -1.104 56.805 58.000 -0.150 0.000 0.944 183 F CB 1.573 40.494 39.000 -0.132 0.000 1.175 183 F HN 0.197 nan 8.300 nan 0.000 0.468 184 Y N 1.563 122.039 120.300 0.294 0.000 2.748 184 Y HA 0.442 5.014 4.550 0.037 0.000 0.359 184 Y C -0.503 175.506 175.900 0.182 0.000 1.030 184 Y CA -1.023 57.200 58.100 0.206 0.000 1.169 184 Y CB 0.729 39.286 38.460 0.161 0.000 1.127 184 Y HN 0.147 nan 8.280 nan 0.000 0.644 185 V N 4.096 124.146 119.914 0.228 0.000 2.508 185 V HA 0.180 4.324 4.120 0.039 0.000 0.281 185 V C -2.023 174.264 176.094 0.321 0.000 1.041 185 V CA -1.891 60.517 62.300 0.180 0.000 1.016 185 V CB 0.540 32.296 31.823 -0.112 0.000 0.984 185 V HN 0.394 nan 8.190 nan 0.000 0.478 186 P HA 0.233 nan 4.420 nan 0.000 0.268 186 P C -0.482 176.988 177.300 0.284 0.000 1.205 186 P CA -0.034 63.234 63.100 0.280 0.000 0.771 186 P CB 0.563 32.450 31.700 0.312 0.000 0.858 187 K N 1.550 122.063 120.400 0.188 0.000 2.340 187 K HA 0.345 4.689 4.320 0.039 0.000 0.244 187 K C -0.206 176.417 176.600 0.040 0.000 0.973 187 K CA -0.861 55.482 56.287 0.093 0.000 0.828 187 K CB 1.280 33.791 32.500 0.019 0.000 1.226 187 K HN 0.472 nan 8.250 nan 0.000 0.437 188 D N -0.088 120.307 120.400 -0.007 0.000 2.478 188 D HA 0.018 4.682 4.640 0.039 0.000 0.274 188 D C 0.632 176.918 176.300 -0.023 0.000 1.234 188 D CA -0.171 53.822 54.000 -0.012 0.000 1.069 188 D CB 0.420 41.204 40.800 -0.026 0.000 1.113 188 D HN 0.507 nan 8.370 nan 0.000 0.571 189 E N -0.872 119.316 120.200 -0.021 0.000 2.118 189 E HA -0.161 4.212 4.350 0.039 0.000 0.195 189 E C 1.796 178.375 176.600 -0.035 0.000 0.992 189 E CA 1.405 57.792 56.400 -0.022 0.000 0.804 189 E CB -0.217 29.472 29.700 -0.017 0.000 0.741 189 E HN 0.557 nan 8.360 nan 0.000 0.458 190 A N -0.207 122.586 122.820 -0.045 0.000 2.169 190 A HA 0.201 4.545 4.320 0.039 0.000 0.212 190 A C 1.734 179.268 177.584 -0.084 0.000 1.153 190 A CA 1.000 53.003 52.037 -0.056 0.000 0.756 190 A CB -0.035 18.933 19.000 -0.054 0.000 0.813 190 A HN 0.362 nan 8.150 nan 0.000 0.471 191 G N -0.989 107.749 108.800 -0.104 0.000 2.163 191 G HA2 -0.186 3.797 3.960 0.039 0.000 0.213 191 G HA3 -0.186 3.797 3.960 0.039 0.000 0.213 191 G C -0.242 174.476 174.900 -0.303 0.000 0.991 191 G CA -0.068 44.930 45.100 -0.170 0.000 0.653 191 G HN 0.446 nan 8.290 nan 0.000 0.518 192 N N 0.353 118.916 118.700 -0.228 0.000 2.529 192 N HA 0.435 5.199 4.740 0.039 0.000 0.278 192 N C -0.232 175.148 175.510 -0.216 0.000 1.146 192 N CA -0.139 52.758 53.050 -0.256 0.000 0.980 192 N CB 0.573 38.989 38.487 -0.119 0.000 1.124 192 N HN 0.141 nan 8.380 nan 0.000 0.458 193 Y N 1.048 121.353 120.300 0.009 0.000 2.411 193 Y HA 0.065 4.638 4.550 0.039 0.000 0.333 193 Y C 1.083 176.966 175.900 -0.029 0.000 1.186 193 Y CA 0.161 58.272 58.100 0.019 0.000 1.381 193 Y CB 0.377 38.865 38.460 0.046 0.000 1.273 193 Y HN 0.247 nan 8.280 nan 0.000 0.546 194 K N 1.866 122.344 120.400 0.130 0.000 2.126 194 K HA 0.391 4.735 4.320 0.039 0.000 0.257 194 K C -0.599 175.865 176.600 -0.226 0.000 1.007 194 K CA -0.689 55.533 56.287 -0.109 0.000 0.928 194 K CB 0.691 33.080 32.500 -0.186 0.000 1.013 194 K HN 0.435 nan 8.250 nan 0.000 0.473 195 K N 1.197 121.332 120.400 -0.441 0.000 2.371 195 K HA 0.433 4.777 4.320 0.039 0.000 0.251 195 K C -1.740 174.535 176.600 -0.543 0.000 0.934 195 K CA -0.515 55.582 56.287 -0.315 0.000 0.798 195 K CB 0.792 33.211 32.500 -0.135 0.000 1.204 195 K HN 0.423 nan 8.250 nan 0.000 0.427 196 Y N 0.489 120.879 120.300 0.151 0.000 2.576 196 Y HA 0.305 4.878 4.550 0.039 0.000 0.346 196 Y C 1.077 177.121 175.900 0.239 0.000 1.018 196 Y CA -0.842 57.351 58.100 0.155 0.000 1.050 196 Y CB 2.125 40.661 38.460 0.126 0.000 1.280 196 Y HN 0.695 nan 8.280 nan 0.000 0.474 197 E N 0.104 120.472 120.200 0.280 0.000 2.076 197 E HA -0.017 4.357 4.350 0.039 0.000 0.190 197 E C 0.070 176.730 176.600 0.101 0.000 0.979 197 E CA 1.313 57.830 56.400 0.195 0.000 0.807 197 E CB 0.390 30.157 29.700 0.112 0.000 0.761 197 E HN 0.741 nan 8.360 nan 0.000 0.454 198 T N -3.768 110.707 114.554 -0.131 0.000 2.887 198 T HA 0.293 4.667 4.350 0.039 0.000 0.292 198 T C -2.440 171.914 174.700 -0.576 0.000 1.087 198 T CA -1.828 60.057 62.100 -0.358 0.000 1.009 198 T CB 1.718 70.526 68.868 -0.100 0.000 1.203 198 T HN -0.315 nan 8.240 nan 0.000 0.518 199 P HA 0.055 nan 4.420 nan 0.000 0.216 199 P C 1.834 179.230 177.300 0.160 0.000 1.153 199 P CA 1.376 64.399 63.100 -0.127 0.000 0.848 199 P CB -0.404 31.255 31.700 -0.069 0.000 0.787 200 G N -0.082 108.780 108.800 0.103 0.000 2.450 200 G HA2 -0.291 3.693 3.960 0.039 0.000 0.220 200 G HA3 -0.291 3.693 3.960 0.039 0.000 0.220 200 G C 1.579 176.481 174.900 0.003 0.000 1.130 200 G CA 0.582 45.739 45.100 0.094 0.000 0.760 200 G HN 0.303 nan 8.290 nan 0.000 0.557 201 E N 0.294 120.472 120.200 -0.037 0.000 2.204 201 E HA 0.000 4.374 4.350 0.039 0.000 0.195 201 E C 2.625 179.067 176.600 -0.263 0.000 0.990 201 E CA 0.777 57.154 56.400 -0.038 0.000 0.821 201 E CB -0.125 29.625 29.700 0.084 0.000 0.750 201 E HN 0.401 nan 8.360 nan 0.000 0.477 202 A N 0.002 122.538 122.820 -0.474 0.000 2.021 202 A HA -0.106 4.237 4.320 0.039 0.000 0.216 202 A C 1.773 179.043 177.584 -0.523 0.000 1.163 202 A CA 0.542 52.004 52.037 -0.959 0.000 0.676 202 A CB -0.598 18.029 19.000 -0.621 0.000 0.818 202 A HN 0.468 nan 8.150 nan 0.000 0.453 203 Y N 1.674 121.653 120.300 -0.536 0.000 1.997 203 Y HA -0.353 4.221 4.550 0.039 0.000 0.265 203 Y C 2.317 177.849 175.900 -0.613 0.000 1.193 203 Y CA 2.516 60.092 58.100 -0.874 0.000 1.106 203 Y CB -0.306 37.645 38.460 -0.849 0.000 0.940 203 Y HN 0.407 nan 8.280 nan 0.000 0.494 204 E N -0.081 119.748 120.200 -0.619 0.000 2.070 204 E HA -0.224 4.149 4.350 0.039 0.000 0.197 204 E C 1.902 178.246 176.600 -0.426 0.000 1.004 204 E CA 1.688 57.763 56.400 -0.541 0.000 0.805 204 E CB -0.598 28.961 29.700 -0.236 0.000 0.744 204 E HN 0.607 nan 8.360 nan 0.000 0.451 205 D N 0.605 120.828 120.400 -0.296 0.000 2.144 205 D HA -0.059 4.604 4.640 0.039 0.000 0.200 205 D C 1.875 178.077 176.300 -0.162 0.000 0.978 205 D CA 1.329 55.240 54.000 -0.148 0.000 0.833 205 D CB -0.296 40.516 40.800 0.020 0.000 0.961 205 D HN 0.168 nan 8.370 nan 0.000 0.470 206 A N 0.629 123.285 122.820 -0.273 0.000 1.908 206 A HA -0.171 4.172 4.320 0.039 0.000 0.218 206 A C 2.507 179.958 177.584 -0.221 0.000 1.181 206 A CA 1.434 53.364 52.037 -0.178 0.000 0.627 206 A CB -0.805 18.053 19.000 -0.236 0.000 0.818 206 A HN 0.156 nan 8.150 nan 0.000 0.445 207 V N 0.458 120.113 119.914 -0.431 0.000 2.343 207 V HA -0.274 3.870 4.120 0.039 0.000 0.247 207 V C 2.558 178.529 176.094 -0.205 0.000 1.051 207 V CA 2.369 64.458 62.300 -0.352 0.000 1.036 207 V CB -0.679 30.838 31.823 -0.510 0.000 0.654 207 V HN 0.706 nan 8.190 nan 0.000 0.451 208 K N 0.410 120.705 120.400 -0.175 0.000 2.097 208 K HA -0.133 4.210 4.320 0.039 0.000 0.205 208 K C 2.180 178.757 176.600 -0.038 0.000 1.050 208 K CA 1.450 57.681 56.287 -0.093 0.000 0.938 208 K CB -0.251 32.206 32.500 -0.072 0.000 0.718 208 K HN 0.415 nan 8.250 nan 0.000 0.442 209 A N 1.431 124.246 122.820 -0.007 0.000 1.902 209 A HA -0.143 4.201 4.320 0.039 0.000 0.217 209 A C 2.151 179.770 177.584 0.059 0.000 1.181 209 A CA 1.574 53.661 52.037 0.085 0.000 0.623 209 A CB -0.435 18.663 19.000 0.164 0.000 0.818 209 A HN 0.337 nan 8.150 nan 0.000 0.443 210 M N -0.970 118.575 119.600 -0.091 0.000 2.159 210 M HA -0.149 4.355 4.480 0.039 0.000 0.263 210 M C 2.204 178.364 176.300 -0.234 0.000 1.063 210 M CA 1.404 56.484 55.300 -0.367 0.000 1.110 210 M CB -0.352 32.037 32.600 -0.352 0.000 1.374 210 M HN 0.344 nan 8.290 nan 0.000 0.411 211 R N -0.046 120.383 120.500 -0.119 0.000 2.241 211 R HA -0.105 4.258 4.340 0.039 0.000 0.224 211 R C 2.215 178.501 176.300 -0.024 0.000 1.101 211 R CA 1.747 57.805 56.100 -0.070 0.000 0.995 211 R CB -0.791 29.474 30.300 -0.058 0.000 0.870 211 R HN 0.535 nan 8.270 nan 0.000 0.463 212 T N -1.530 113.031 114.554 0.012 0.000 2.995 212 T HA -0.046 4.328 4.350 0.039 0.000 0.269 212 T C 1.033 175.780 174.700 0.079 0.000 1.091 212 T CA 0.427 62.560 62.100 0.054 0.000 1.128 212 T CB 0.023 68.946 68.868 0.093 0.000 0.891 212 T HN 0.117 nan 8.240 nan 0.000 0.492 213 L N 0.561 121.837 121.223 0.087 0.000 4.496 213 L HA -0.124 4.239 4.340 0.039 0.000 0.419 213 L C 0.053 177.076 176.870 0.255 0.000 1.139 213 L CA 1.143 56.066 54.840 0.137 0.000 0.975 213 L CB -2.841 39.261 42.059 0.072 0.000 2.099 213 L HN 0.505 nan 8.230 nan 0.000 0.818 214 T N 0.248 114.983 114.554 0.302 0.000 2.864 214 T HA 0.564 4.937 4.350 0.039 0.000 0.310 214 T C -2.275 172.511 174.700 0.144 0.000 1.040 214 T CA -1.216 61.000 62.100 0.193 0.000 0.977 214 T CB 1.963 70.896 68.868 0.109 0.000 0.976 214 T HN -0.150 nan 8.240 nan 0.000 0.459 215 P HA 0.149 nan 4.420 nan 0.000 0.269 215 P C 1.138 178.321 177.300 -0.196 0.000 1.215 215 P CA -0.312 62.441 63.100 -0.578 0.000 0.780 215 P CB 0.561 31.948 31.700 -0.522 0.000 0.898 216 T N -2.068 112.420 114.554 -0.110 0.000 3.044 216 T HA 0.082 4.455 4.350 0.039 0.000 0.255 216 T C 0.194 174.763 174.700 -0.218 0.000 1.073 216 T CA 0.726 62.818 62.100 -0.015 0.000 1.125 216 T CB -0.430 68.543 68.868 0.175 0.000 0.908 216 T HN 0.424 nan 8.240 nan 0.000 0.480 217 H N -0.613 118.395 119.070 -0.102 0.000 2.930 217 H HA 0.693 5.272 4.556 0.039 0.000 0.371 217 H C -1.305 173.954 175.328 -0.115 0.000 1.169 217 H CA -1.003 55.005 56.048 -0.067 0.000 1.157 217 H CB 1.713 31.488 29.762 0.023 0.000 1.789 217 H HN 0.127 nan 8.280 nan 0.000 0.547 218 I N 2.990 123.539 120.570 -0.034 0.000 2.503 218 I HA 0.379 4.573 4.170 0.039 0.000 0.282 218 I C -0.725 175.270 176.117 -0.203 0.000 1.059 218 I CA -0.920 60.287 61.300 -0.155 0.000 1.081 218 I CB 1.336 39.228 38.000 -0.181 0.000 1.210 218 I HN 0.359 nan 8.210 nan 0.000 0.450 219 V N 1.959 121.760 119.914 -0.187 0.000 3.074 219 V HA 0.643 4.787 4.120 0.039 0.000 0.314 219 V C -1.023 175.020 176.094 -0.085 0.000 1.117 219 V CA -0.744 61.442 62.300 -0.191 0.000 1.014 219 V CB 2.426 34.233 31.823 -0.026 0.000 1.057 219 V HN 0.313 nan 8.190 nan 0.000 0.438 220 F N 1.707 121.577 119.950 -0.133 0.000 2.420 220 F HA 0.569 5.119 4.527 0.037 0.000 0.342 220 F C 1.200 176.897 175.800 -0.171 0.000 1.113 220 F CA -0.898 56.996 58.000 -0.175 0.000 1.059 220 F CB 0.496 39.405 39.000 -0.152 0.000 1.128 220 F HN 0.924 nan 8.300 nan 0.000 0.475 221 N N 1.871 120.557 118.700 -0.023 0.000 2.740 221 N HA -0.230 4.534 4.740 0.039 0.000 0.248 221 N C 1.099 176.588 175.510 -0.035 0.000 1.062 221 N CA 0.704 53.704 53.050 -0.084 0.000 0.704 221 N CB -0.652 37.768 38.487 -0.112 0.000 0.968 221 N HN 1.151 nan 8.380 nan 0.000 0.547 222 G N -1.800 107.000 108.800 0.001 0.000 2.212 222 G HA2 -0.137 3.847 3.960 0.039 0.000 0.266 222 G HA3 -0.137 3.847 3.960 0.039 0.000 0.266 222 G C 0.043 174.997 174.900 0.090 0.000 0.978 222 G CA 0.971 46.117 45.100 0.077 0.000 0.632 222 G HN 1.381 nan 8.290 nan 0.000 0.537 223 A N -1.311 121.526 122.820 0.028 0.000 2.604 223 A HA 0.747 5.091 4.320 0.039 0.000 0.295 223 A C -0.224 177.347 177.584 -0.021 0.000 1.067 223 A CA 0.100 52.138 52.037 0.000 0.000 0.683 223 A CB 1.317 20.294 19.000 -0.038 0.000 1.281 223 A HN 1.371 nan 8.150 nan 0.000 0.407 224 V N 1.646 121.550 119.914 -0.016 0.000 2.540 224 V HA 0.397 4.540 4.120 0.039 0.000 0.297 224 V C 1.623 177.691 176.094 -0.042 0.000 1.024 224 V CA 2.066 64.344 62.300 -0.036 0.000 1.105 224 V CB 0.349 32.172 31.823 0.001 0.000 0.938 224 V HN 2.397 nan 8.190 nan 0.000 0.482 225 G N 4.100 112.860 108.800 -0.067 0.000 2.148 225 G HA2 -0.241 3.743 3.960 0.039 0.000 0.254 225 G HA3 -0.241 3.743 3.960 0.039 0.000 0.254 225 G C 0.980 175.860 174.900 -0.034 0.000 0.981 225 G CA 0.476 45.544 45.100 -0.053 0.000 0.670 225 G HN 1.349 nan 8.290 nan 0.000 0.528 226 A N -0.454 122.340 122.820 -0.045 0.000 1.940 226 A HA 0.273 4.617 4.320 0.039 0.000 0.219 226 A C 1.839 179.394 177.584 -0.048 0.000 1.176 226 A CA 1.629 53.626 52.037 -0.068 0.000 0.631 226 A CB -0.152 18.806 19.000 -0.069 0.000 0.814 226 A HN 0.966 nan 8.150 nan 0.000 0.446 227 L N 1.056 122.263 121.223 -0.027 0.000 3.073 227 L HA 0.217 4.580 4.340 0.039 0.000 0.242 227 L C 0.282 177.127 176.870 -0.042 0.000 1.317 227 L CA -0.101 54.716 54.840 -0.038 0.000 1.081 227 L CB -0.279 41.733 42.059 -0.079 0.000 1.456 227 L HN 0.455 nan 8.230 nan 0.000 0.525 228 T N -4.557 109.995 114.554 -0.003 0.000 2.864 228 T HA 0.788 5.162 4.350 0.039 0.000 0.289 228 T C 0.753 175.506 174.700 0.088 0.000 1.082 228 T CA 0.028 62.110 62.100 -0.030 0.000 1.009 228 T CB 2.473 71.242 68.868 -0.166 0.000 1.234 228 T HN 0.289 nan 8.240 nan 0.000 0.526 229 G N 1.215 110.099 108.800 0.140 0.000 2.629 229 G HA2 -0.323 3.661 3.960 0.039 0.000 0.313 229 G HA3 -0.323 3.661 3.960 0.039 0.000 0.313 229 G C 0.559 175.458 174.900 -0.001 0.000 1.217 229 G CA 0.712 45.864 45.100 0.086 0.000 0.994 229 G HN 0.849 nan 8.290 nan 0.000 0.549 230 D N 1.017 121.345 120.400 -0.120 0.000 2.378 230 D HA 0.012 4.676 4.640 0.039 0.000 0.227 230 D C 1.334 177.364 176.300 -0.450 0.000 1.012 230 D CA 0.774 54.602 54.000 -0.286 0.000 0.905 230 D CB -0.161 40.430 40.800 -0.348 0.000 0.895 230 D HN 0.569 nan 8.370 nan 0.000 0.532 231 H N -0.665 118.417 119.070 0.021 0.000 2.592 231 H HA 0.354 4.934 4.556 0.039 0.000 0.279 231 H C 0.608 175.894 175.328 -0.070 0.000 1.089 231 H CA -0.261 55.785 56.048 -0.004 0.000 1.150 231 H CB 0.379 30.134 29.762 -0.011 0.000 1.575 231 H HN -0.031 nan 8.280 nan 0.000 0.547 232 A N 1.578 124.401 122.820 0.004 0.000 2.466 232 A HA 0.270 4.614 4.320 0.039 0.000 0.238 232 A C 0.582 178.032 177.584 -0.225 0.000 1.074 232 A CA -0.328 51.673 52.037 -0.060 0.000 0.774 232 A CB 0.207 19.244 19.000 0.061 0.000 1.015 232 A HN 0.327 nan 8.150 nan 0.000 0.498 233 L N 1.309 122.209 121.223 -0.537 0.000 2.417 233 L HA 0.400 4.764 4.340 0.039 0.000 0.268 233 L C 0.961 177.546 176.870 -0.474 0.000 1.158 233 L CA -0.156 54.126 54.840 -0.929 0.000 0.819 233 L CB 0.750 41.625 42.059 -1.974 0.000 1.112 233 L HN 0.898 nan 8.230 nan 0.000 0.458 234 T N -0.360 114.088 114.554 -0.176 0.000 2.908 234 T HA 0.900 5.274 4.350 0.039 0.000 0.290 234 T C -0.491 174.311 174.700 0.170 0.000 1.034 234 T CA -0.628 61.501 62.100 0.048 0.000 1.010 234 T CB 2.385 71.307 68.868 0.089 0.000 1.068 234 T HN 0.850 nan 8.240 nan 0.000 0.481 235 A N 0.582 123.426 122.820 0.040 0.000 2.564 235 A HA 0.962 5.306 4.320 0.039 0.000 0.291 235 A C -1.262 176.268 177.584 -0.090 0.000 1.102 235 A CA -0.713 51.312 52.037 -0.020 0.000 0.660 235 A CB 0.827 19.712 19.000 -0.191 0.000 1.283 235 A HN 1.768 nan 8.150 nan 0.000 0.430 236 A N -0.401 122.392 122.820 -0.046 0.000 2.413 236 A HA 0.706 5.049 4.320 0.039 0.000 0.307 236 A C -0.483 177.118 177.584 0.028 0.000 1.087 236 A CA -0.509 51.524 52.037 -0.007 0.000 0.750 236 A CB 1.067 20.084 19.000 0.029 0.000 1.296 236 A HN 1.665 nan 8.150 nan 0.000 0.423 237 V N 1.546 121.493 119.914 0.056 0.000 2.557 237 V HA 0.373 4.517 4.120 0.039 0.000 0.301 237 V C 1.577 177.711 176.094 0.066 0.000 1.026 237 V CA 2.270 64.625 62.300 0.092 0.000 1.137 237 V CB 0.227 32.099 31.823 0.082 0.000 0.917 237 V HN 2.122 nan 8.190 nan 0.000 0.484 238 G N 3.732 112.568 108.800 0.059 0.000 2.213 238 G HA2 -0.183 3.800 3.960 0.039 0.000 0.226 238 G HA3 -0.183 3.800 3.960 0.039 0.000 0.226 238 G C 0.078 174.998 174.900 0.033 0.000 0.992 238 G CA 0.045 45.163 45.100 0.029 0.000 0.632 238 G HN 0.643 nan 8.290 nan 0.000 0.511 239 E N 0.620 120.860 120.200 0.067 0.000 2.313 239 E HA 0.511 4.885 4.350 0.039 0.000 0.276 239 E C 0.119 176.738 176.600 0.030 0.000 1.031 239 E CA -0.531 55.909 56.400 0.067 0.000 0.857 239 E CB 0.600 30.360 29.700 0.100 0.000 1.040 239 E HN 0.272 nan 8.360 nan 0.000 0.408 240 R N 1.396 121.874 120.500 -0.036 0.000 2.221 240 R HA 0.302 4.665 4.340 0.039 0.000 0.327 240 R C -0.876 175.263 176.300 -0.269 0.000 1.033 240 R CA -0.337 55.616 56.100 -0.245 0.000 0.887 240 R CB 1.002 31.185 30.300 -0.195 0.000 1.057 240 R HN 0.168 nan 8.270 nan 0.000 0.455 241 V N 4.656 124.372 119.914 -0.331 0.000 2.495 241 V HA 0.366 4.510 4.120 0.039 0.000 0.298 241 V C -0.810 175.132 176.094 -0.253 0.000 1.031 241 V CA -0.955 61.270 62.300 -0.126 0.000 0.871 241 V CB 1.781 33.735 31.823 0.219 0.000 0.988 241 V HN 0.510 nan 8.190 nan 0.000 0.432 242 L N 6.361 127.460 121.223 -0.206 0.000 2.272 242 L HA 0.664 5.027 4.340 0.039 0.000 0.289 242 L C -0.532 176.325 176.870 -0.021 0.000 1.032 242 L CA 0.128 54.872 54.840 -0.160 0.000 0.810 242 L CB 1.579 43.355 42.059 -0.471 0.000 1.205 242 L HN 0.461 nan 8.230 nan 0.000 0.422 243 V N 6.233 126.212 119.914 0.107 0.000 2.334 243 V HA 0.398 4.541 4.120 0.039 0.000 0.281 243 V C -0.130 176.092 176.094 0.213 0.000 1.016 243 V CA -0.714 61.684 62.300 0.163 0.000 0.832 243 V CB 1.502 33.414 31.823 0.149 0.000 0.999 243 V HN 0.514 nan 8.190 nan 0.000 0.439 244 V N 4.682 124.713 119.914 0.196 0.000 2.465 244 V HA 0.396 4.540 4.120 0.039 0.000 0.279 244 V C -0.295 176.010 176.094 0.352 0.000 1.045 244 V CA -0.365 62.084 62.300 0.248 0.000 0.938 244 V CB 1.201 33.114 31.823 0.149 0.000 0.986 244 V HN 0.950 nan 8.190 nan 0.000 0.467 245 H N 2.762 121.983 119.070 0.251 0.000 2.689 245 H HA 0.653 5.238 4.556 0.048 0.000 0.346 245 H C -0.315 175.125 175.328 0.186 0.000 1.037 245 H CA -0.252 55.916 56.048 0.200 0.000 1.234 245 H CB 1.551 31.461 29.762 0.246 0.000 1.572 245 H HN 0.782 nan 8.280 nan 0.000 0.524 246 S N 4.589 120.472 115.700 0.305 0.000 2.568 246 S HA 0.440 4.933 4.470 0.039 0.000 0.293 246 S C -1.056 173.658 174.600 0.191 0.000 1.089 246 S CA -0.985 57.363 58.200 0.247 0.000 0.945 246 S CB 2.422 65.742 63.200 0.200 0.000 1.077 246 S HN 0.620 nan 8.310 nan 0.000 0.485 247 Q N 0.729 120.617 119.800 0.148 0.000 2.374 247 Q HA 0.496 4.859 4.340 0.039 0.000 0.250 247 Q C 0.106 176.140 176.000 0.056 0.000 0.918 247 Q CA -0.378 55.483 55.803 0.097 0.000 0.778 247 Q CB 1.595 30.407 28.738 0.123 0.000 1.328 247 Q HN 0.976 nan 8.270 nan 0.000 0.445 248 A N 3.129 125.953 122.820 0.007 0.000 2.167 248 A HA -0.040 4.304 4.320 0.039 0.000 0.214 248 A C 1.192 178.748 177.584 -0.046 0.000 1.151 248 A CA 1.598 53.614 52.037 -0.035 0.000 0.735 248 A CB 0.141 19.079 19.000 -0.104 0.000 0.802 248 A HN 0.636 nan 8.150 nan 0.000 0.467 249 N N -2.064 116.632 118.700 -0.007 0.000 2.104 249 N HA 0.143 4.906 4.740 0.039 0.000 0.227 249 N C 0.093 175.631 175.510 0.047 0.000 1.321 249 N CA -0.041 53.016 53.050 0.011 0.000 0.877 249 N CB 0.574 39.075 38.487 0.024 0.000 1.117 249 N HN 0.323 nan 8.380 nan 0.000 0.486 250 R N 0.164 120.695 120.500 0.051 0.000 2.668 250 R HA 0.275 4.639 4.340 0.039 0.000 0.272 250 R C -1.496 174.833 176.300 0.048 0.000 1.019 250 R CA -0.638 55.496 56.100 0.057 0.000 0.894 250 R CB 0.975 31.316 30.300 0.069 0.000 1.228 250 R HN 0.025 nan 8.270 nan 0.000 0.460 251 D N 1.108 121.532 120.400 0.040 0.000 2.400 251 D HA 0.133 4.797 4.640 0.039 0.000 0.238 251 D C -0.180 176.128 176.300 0.015 0.000 1.157 251 D CA 0.719 54.736 54.000 0.030 0.000 0.889 251 D CB 1.567 42.380 40.800 0.022 0.000 1.199 251 D HN 0.421 nan 8.370 nan 0.000 0.436 252 T N -0.423 114.127 114.554 -0.005 0.000 2.864 252 T HA 0.574 4.948 4.350 0.039 0.000 0.299 252 T C -1.492 173.136 174.700 -0.120 0.000 1.166 252 T CA -0.995 61.078 62.100 -0.044 0.000 1.007 252 T CB 1.086 69.955 68.868 0.002 0.000 1.219 252 T HN 0.511 nan 8.240 nan 0.000 0.506 253 R N 2.000 122.388 120.500 -0.186 0.000 2.629 253 R HA 0.402 4.766 4.340 0.039 0.000 0.275 253 R C -3.215 172.818 176.300 -0.445 0.000 1.719 253 R CA -1.788 54.147 56.100 -0.276 0.000 1.472 253 R CB 0.719 30.928 30.300 -0.152 0.000 1.237 253 R HN 0.325 nan 8.270 nan 0.000 0.589 254 P HA 0.018 nan 4.420 nan 0.000 0.267 254 P C -1.023 175.652 177.300 -1.043 0.000 1.200 254 P CA 0.183 62.715 63.100 -0.947 0.000 0.772 254 P CB 0.417 31.495 31.700 -1.036 0.000 0.855 255 H N 1.131 119.727 119.070 -0.790 0.000 3.086 255 H HA 0.515 5.092 4.556 0.035 0.000 0.353 255 H C -1.912 173.298 175.328 -0.197 0.000 1.134 255 H CA -0.827 54.944 56.048 -0.462 0.000 1.248 255 H CB 0.731 30.405 29.762 -0.147 0.000 1.878 255 H HN 0.178 nan 8.280 nan 0.000 0.527 256 L N 6.639 127.542 121.223 -0.534 0.000 2.272 256 L HA 0.431 4.794 4.340 0.039 0.000 0.284 256 L C -0.901 175.782 176.870 -0.312 0.000 1.045 256 L CA -0.268 54.477 54.840 -0.158 0.000 0.842 256 L CB 0.028 42.017 42.059 -0.118 0.000 1.224 256 L HN 0.644 nan 8.230 nan 0.000 0.430 257 I N 6.472 127.095 120.570 0.088 0.000 2.664 257 I HA 0.214 4.407 4.170 0.039 0.000 0.284 257 I C 1.412 177.636 176.117 0.178 0.000 1.154 257 I CA 0.986 62.420 61.300 0.223 0.000 1.402 257 I CB -0.118 38.071 38.000 0.314 0.000 1.395 257 I HN 0.927 nan 8.210 nan 0.000 0.545 258 G N 4.116 112.966 108.800 0.084 0.000 2.176 258 G HA2 -0.144 3.840 3.960 0.039 0.000 0.232 258 G HA3 -0.144 3.840 3.960 0.039 0.000 0.232 258 G C 0.248 175.246 174.900 0.164 0.000 0.986 258 G CA -0.248 44.883 45.100 0.053 0.000 0.643 258 G HN 0.995 nan 8.290 nan 0.000 0.522 259 G N -1.427 107.342 108.800 -0.052 0.000 3.135 259 G HA2 0.783 4.766 3.960 0.039 0.000 0.278 259 G HA3 0.783 4.766 3.960 0.039 0.000 0.278 259 G C -1.003 173.340 174.900 -0.929 0.000 1.302 259 G CA -0.225 44.656 45.100 -0.364 0.000 0.880 259 G HN 0.584 nan 8.290 nan 0.000 0.574 260 H N -2.443 116.128 119.070 -0.832 0.000 2.942 260 H HA 0.583 5.161 4.556 0.036 0.000 0.316 260 H C -0.056 174.985 175.328 -0.479 0.000 1.323 260 H CA -0.122 55.668 56.048 -0.430 0.000 1.144 260 H CB 1.842 31.498 29.762 -0.176 0.000 1.866 260 H HN 0.792 nan 8.280 nan 0.000 0.545 261 G N 0.251 109.043 108.800 -0.014 0.000 2.655 261 G HA2 0.143 4.127 3.960 0.039 0.000 0.334 261 G HA3 0.143 4.127 3.960 0.039 0.000 0.334 261 G C -0.193 174.627 174.900 -0.134 0.000 1.099 261 G CA -0.420 44.568 45.100 -0.187 0.000 1.075 261 G HN 0.580 nan 8.290 nan 0.000 0.463 262 D N 1.107 121.512 120.400 0.007 0.000 2.123 262 D HA -0.089 4.575 4.640 0.039 0.000 0.196 262 D C -0.156 175.781 176.300 -0.605 0.000 0.992 262 D CA 1.648 55.515 54.000 -0.221 0.000 0.833 262 D CB 0.124 40.858 40.800 -0.111 0.000 0.954 262 D HN 0.492 nan 8.370 nan 0.000 0.455 263 Y N -0.841 119.389 120.300 -0.117 0.000 2.346 263 Y HA 0.452 5.023 4.550 0.034 0.000 0.332 263 Y C -0.407 175.234 175.900 -0.430 0.000 0.985 263 Y CA -0.847 57.039 58.100 -0.357 0.000 1.112 263 Y CB 2.260 40.457 38.460 -0.437 0.000 1.170 263 Y HN -0.406 nan 8.280 nan 0.000 0.447 264 V N 2.682 122.310 119.914 -0.476 0.000 2.638 264 V HA 0.321 4.465 4.120 0.039 0.000 0.306 264 V C -1.155 174.688 176.094 -0.419 0.000 1.052 264 V CA -1.126 60.885 62.300 -0.481 0.000 0.885 264 V CB 2.194 33.552 31.823 -0.775 0.000 0.999 264 V HN 0.773 nan 8.190 nan 0.000 0.424 265 W N 3.579 124.825 121.300 -0.090 0.000 2.351 265 W HA 0.415 5.096 4.660 0.035 0.000 0.320 265 W C 0.943 177.430 176.519 -0.055 0.000 0.947 265 W CA -0.384 56.950 57.345 -0.019 0.000 1.565 265 W CB 1.472 30.981 29.460 0.082 0.000 1.409 265 W HN 0.840 nan 8.180 nan 0.000 0.399 266 A N 1.808 124.682 122.820 0.089 0.000 1.940 266 A HA -0.210 4.133 4.320 0.039 0.000 0.219 266 A C 1.891 179.566 177.584 0.152 0.000 1.176 266 A CA 2.481 54.606 52.037 0.148 0.000 0.631 266 A CB -0.579 18.525 19.000 0.174 0.000 0.814 266 A HN 0.436 nan 8.150 nan 0.000 0.446 267 T N -4.089 110.529 114.554 0.106 0.000 3.163 267 T HA 0.421 4.795 4.350 0.039 0.000 0.252 267 T C 1.228 175.905 174.700 -0.039 0.000 1.056 267 T CA 0.881 63.010 62.100 0.048 0.000 0.947 267 T CB -0.155 68.734 68.868 0.036 0.000 1.016 267 T HN 1.637 nan 8.240 nan 0.000 0.554 268 G N 2.161 110.954 108.800 -0.012 0.000 2.269 268 G HA2 -0.256 3.727 3.960 0.039 0.000 0.277 268 G HA3 -0.256 3.727 3.960 0.039 0.000 0.277 268 G C -0.105 174.414 174.900 -0.634 0.000 1.008 268 G CA 0.008 44.963 45.100 -0.241 0.000 0.774 268 G HN 0.547 nan 8.290 nan 0.000 0.511 269 K N 0.031 120.196 120.400 -0.392 0.000 2.316 269 K HA 0.449 4.793 4.320 0.039 0.000 0.267 269 K C 0.723 177.158 176.600 -0.275 0.000 1.025 269 K CA -1.222 54.794 56.287 -0.451 0.000 0.896 269 K CB 0.535 32.907 32.500 -0.213 0.000 1.124 269 K HN 0.010 nan 8.250 nan 0.000 0.451 270 F N 0.997 120.781 119.950 -0.278 0.000 2.494 270 F HA -0.050 4.500 4.527 0.039 0.000 0.298 270 F C 1.733 177.517 175.800 -0.026 0.000 1.106 270 F CA 0.710 58.518 58.000 -0.320 0.000 1.452 270 F CB -0.403 38.342 39.000 -0.426 0.000 1.085 270 F HN 0.332 nan 8.300 nan 0.000 0.569 271 R N -0.000 120.592 120.500 0.153 0.000 2.307 271 R HA 0.020 4.384 4.340 0.039 0.000 0.199 271 R C 0.077 176.477 176.300 0.166 0.000 1.000 271 R CA 0.173 56.359 56.100 0.144 0.000 1.023 271 R CB -0.260 30.096 30.300 0.095 0.000 0.908 271 R HN 0.206 nan 8.270 nan 0.000 0.473 272 N N 1.588 120.426 118.700 0.230 0.000 2.443 272 N HA 0.233 4.996 4.740 0.039 0.000 0.295 272 N C -2.524 173.169 175.510 0.305 0.000 1.076 272 N CA -1.540 51.642 53.050 0.219 0.000 0.919 272 N CB 1.440 40.044 38.487 0.194 0.000 1.176 272 N HN -0.072 nan 8.380 nan 0.000 0.487 273 P HA 0.233 nan 4.420 nan 0.000 0.275 273 P C -2.633 174.591 177.300 -0.126 0.000 1.228 273 P CA -0.956 62.188 63.100 0.073 0.000 0.786 273 P CB 0.104 31.814 31.700 0.017 0.000 0.927 274 P HA 0.253 nan 4.420 nan 0.000 0.276 274 P C -0.593 176.454 177.300 -0.423 0.000 1.244 274 P CA -0.069 62.504 63.100 -0.877 0.000 0.801 274 P CB 0.383 31.151 31.700 -1.555 0.000 1.006 275 D N 0.143 120.313 120.400 -0.384 0.000 2.350 275 D HA 0.287 4.951 4.640 0.039 0.000 0.249 275 D C -0.162 175.984 176.300 -0.258 0.000 1.119 275 D CA 0.048 53.906 54.000 -0.237 0.000 0.886 275 D CB 0.276 40.970 40.800 -0.175 0.000 1.195 275 D HN 0.173 nan 8.370 nan 0.000 0.437 276 L N 2.606 123.703 121.223 -0.210 0.000 2.343 276 L HA 0.252 4.615 4.340 0.039 0.000 0.275 276 L C 0.196 176.948 176.870 -0.198 0.000 1.056 276 L CA -0.690 53.995 54.840 -0.258 0.000 0.804 276 L CB 1.115 43.038 42.059 -0.227 0.000 1.203 276 L HN 0.497 nan 8.230 nan 0.000 0.440 277 D N 0.664 120.928 120.400 -0.228 0.000 2.792 277 D HA -0.166 4.498 4.640 0.039 0.000 0.231 277 D C 0.004 176.292 176.300 -0.021 0.000 1.160 277 D CA 0.774 54.685 54.000 -0.147 0.000 0.697 277 D CB -0.694 40.008 40.800 -0.164 0.000 1.070 277 D HN 0.466 nan 8.370 nan 0.000 0.426 278 Q N 0.191 119.990 119.800 -0.001 0.000 2.361 278 Q HA 0.033 4.397 4.340 0.039 0.000 0.276 278 Q C 1.806 177.987 176.000 0.303 0.000 1.022 278 Q CA 0.482 56.372 55.803 0.146 0.000 0.898 278 Q CB 0.717 29.552 28.738 0.163 0.000 1.246 278 Q HN 0.612 nan 8.270 nan 0.000 0.410 279 E N 0.797 121.172 120.200 0.291 0.000 2.127 279 E HA 0.048 4.422 4.350 0.039 0.000 0.191 279 E C -0.243 176.558 176.600 0.335 0.000 0.964 279 E CA 0.571 57.141 56.400 0.283 0.000 0.832 279 E CB 0.411 30.237 29.700 0.210 0.000 0.790 279 E HN 0.402 nan 8.360 nan 0.000 0.465 280 T N 0.434 115.145 114.554 0.261 0.000 2.916 280 T HA 0.482 4.855 4.350 0.039 0.000 0.305 280 T C -1.824 173.002 174.700 0.210 0.000 1.119 280 T CA -0.787 61.341 62.100 0.047 0.000 1.008 280 T CB 1.349 70.150 68.868 -0.112 0.000 1.129 280 T HN 0.405 nan 8.240 nan 0.000 0.480 281 W N 1.744 123.045 121.300 0.003 0.000 3.033 281 W HA 0.796 5.460 4.660 0.006 0.000 0.336 281 W C -1.794 174.714 176.519 -0.018 0.000 1.173 281 W CA -1.291 56.050 57.345 -0.006 0.000 1.185 281 W CB 0.952 30.415 29.460 0.005 0.000 1.425 281 W HN 0.450 nan 8.180 nan 0.000 0.536 282 L N 4.285 125.606 121.223 0.163 0.000 2.264 282 L HA 0.539 4.903 4.340 0.039 0.000 0.289 282 L C -0.876 176.065 176.870 0.118 0.000 1.044 282 L CA -0.904 53.977 54.840 0.067 0.000 0.807 282 L CB 0.727 42.816 42.059 0.051 0.000 1.192 282 L HN 0.699 nan 8.230 nan 0.000 0.425 283 I N 7.718 128.329 120.570 0.067 0.000 2.328 283 I HA 0.281 4.474 4.170 0.039 0.000 0.287 283 I C -2.082 174.073 176.117 0.063 0.000 1.012 283 I CA -1.884 59.472 61.300 0.093 0.000 1.195 283 I CB 1.759 39.807 38.000 0.079 0.000 1.350 283 I HN 0.441 nan 8.210 nan 0.000 0.464 284 P HA 0.062 nan 4.420 nan 0.000 0.271 284 P C 0.292 177.633 177.300 0.070 0.000 1.216 284 P CA -0.184 62.953 63.100 0.061 0.000 0.776 284 P CB 0.573 32.308 31.700 0.060 0.000 0.881 285 G N 1.771 110.608 108.800 0.062 0.000 2.321 285 G HA2 0.298 4.281 3.960 0.039 0.000 0.237 285 G HA3 0.298 4.281 3.960 0.039 0.000 0.237 285 G C 0.938 175.890 174.900 0.086 0.000 1.282 285 G CA 0.323 45.463 45.100 0.066 0.000 0.886 285 G HN 0.905 nan 8.290 nan 0.000 0.528 286 G N 0.859 109.721 108.800 0.103 0.000 2.132 286 G HA2 -0.058 3.926 3.960 0.039 0.000 0.228 286 G HA3 -0.058 3.926 3.960 0.039 0.000 0.228 286 G C 0.251 175.295 174.900 0.240 0.000 1.000 286 G CA 0.515 45.730 45.100 0.191 0.000 0.693 286 G HN 1.315 nan 8.290 nan 0.000 0.515 287 T N -0.788 113.860 114.554 0.157 0.000 2.883 287 T HA 0.844 5.217 4.350 0.039 0.000 0.301 287 T C -0.277 174.487 174.700 0.106 0.000 1.158 287 T CA 0.147 62.328 62.100 0.136 0.000 1.007 287 T CB 2.201 71.126 68.868 0.096 0.000 1.186 287 T HN 1.593 nan 8.240 nan 0.000 0.499 288 A N 0.537 123.394 122.820 0.061 0.000 2.365 288 A HA 0.963 5.307 4.320 0.039 0.000 0.318 288 A C 0.008 177.616 177.584 0.041 0.000 1.091 288 A CA -0.563 51.516 52.037 0.071 0.000 0.763 288 A CB 1.537 20.547 19.000 0.018 0.000 1.248 288 A HN 1.155 nan 8.150 nan 0.000 0.442 289 G N -0.625 108.259 108.800 0.140 0.000 2.730 289 G HA2 0.845 4.829 3.960 0.039 0.000 0.289 289 G HA3 0.845 4.829 3.960 0.039 0.000 0.289 289 G C -0.848 174.192 174.900 0.233 0.000 1.341 289 G CA -0.100 45.098 45.100 0.164 0.000 0.932 289 G HN 1.785 nan 8.290 nan 0.000 0.481 290 A N -1.002 121.983 122.820 0.276 0.000 2.455 290 A HA 0.917 5.261 4.320 0.039 0.000 0.300 290 A C -0.434 177.351 177.584 0.335 0.000 1.040 290 A CA -0.029 52.205 52.037 0.329 0.000 0.697 290 A CB 1.635 20.845 19.000 0.350 0.000 1.265 290 A HN 2.123 nan 8.150 nan 0.000 0.407 291 A N 1.266 124.238 122.820 0.253 0.000 2.371 291 A HA 0.783 5.126 4.320 0.039 0.000 0.311 291 A C -1.316 176.424 177.584 0.260 0.000 1.068 291 A CA -0.392 51.699 52.037 0.091 0.000 0.744 291 A CB 0.811 19.722 19.000 -0.149 0.000 1.239 291 A HN 1.439 nan 8.150 nan 0.000 0.435 292 F N 2.429 122.464 119.950 0.142 0.000 2.458 292 F HA 0.723 5.272 4.527 0.037 0.000 0.336 292 F C -1.146 174.770 175.800 0.193 0.000 1.114 292 F CA -0.625 57.498 58.000 0.205 0.000 0.987 292 F CB 1.420 40.611 39.000 0.318 0.000 1.130 292 F HN 0.617 nan 8.300 nan 0.000 0.458 293 Y N 3.013 123.235 120.300 -0.131 0.000 2.544 293 Y HA 0.497 5.071 4.550 0.041 0.000 0.342 293 Y C -1.285 174.414 175.900 -0.335 0.000 1.062 293 Y CA -1.046 56.938 58.100 -0.193 0.000 1.023 293 Y CB 2.042 40.270 38.460 -0.387 0.000 1.308 293 Y HN 0.537 nan 8.280 nan 0.000 0.457 294 T N 6.390 120.386 114.554 -0.930 0.000 2.770 294 T HA 0.407 4.781 4.350 0.039 0.000 0.283 294 T C -0.858 173.178 174.700 -1.107 0.000 0.988 294 T CA -0.303 61.374 62.100 -0.706 0.000 0.957 294 T CB -0.123 68.572 68.868 -0.288 0.000 0.930 294 T HN 0.349 nan 8.240 nan 0.000 0.443 295 F N 2.472 122.078 119.950 -0.574 0.000 2.538 295 F HA 0.247 4.800 4.527 0.043 0.000 0.371 295 F C 1.738 177.407 175.800 -0.219 0.000 1.087 295 F CA -0.057 57.711 58.000 -0.386 0.000 1.250 295 F CB 0.675 39.552 39.000 -0.205 0.000 1.110 295 F HN 0.481 nan 8.300 nan 0.000 0.570 296 R N 0.445 120.974 120.500 0.048 0.000 2.469 296 R HA 0.189 4.553 4.340 0.039 0.000 0.250 296 R C -0.347 175.981 176.300 0.047 0.000 0.909 296 R CA 0.016 56.130 56.100 0.024 0.000 1.050 296 R CB 0.600 30.883 30.300 -0.029 0.000 1.256 296 R HN 0.521 nan 8.270 nan 0.000 0.550 297 Q N 0.557 120.471 119.800 0.191 0.000 2.397 297 Q HA 0.408 4.772 4.340 0.039 0.000 0.275 297 Q C -2.678 173.541 176.000 0.365 0.000 1.090 297 Q CA -2.036 53.842 55.803 0.125 0.000 0.809 297 Q CB 2.960 31.682 28.738 -0.028 0.000 1.362 297 Q HN -0.058 nan 8.270 nan 0.000 0.431 298 P HA 0.604 nan 4.420 nan 0.000 0.280 298 P C -0.082 177.442 177.300 0.375 0.000 1.272 298 P CA 0.142 63.442 63.100 0.333 0.000 0.819 298 P CB 1.431 33.289 31.700 0.265 0.000 1.122 299 G N -1.307 107.660 108.800 0.277 0.000 2.373 299 G HA2 -0.001 3.983 3.960 0.039 0.000 0.634 299 G HA3 -0.001 3.983 3.960 0.039 0.000 0.634 299 G C -1.472 173.547 174.900 0.198 0.000 1.267 299 G CA -0.617 44.592 45.100 0.182 0.000 1.008 299 G HN 0.440 nan 8.290 nan 0.000 0.497 300 V N 0.712 120.670 119.914 0.073 0.000 2.509 300 V HA 0.649 4.792 4.120 0.039 0.000 0.284 300 V C -0.534 175.601 176.094 0.070 0.000 1.047 300 V CA -0.246 62.106 62.300 0.088 0.000 0.952 300 V CB 1.027 32.802 31.823 -0.080 0.000 0.988 300 V HN 0.614 nan 8.190 nan 0.000 0.469 301 Y N 1.960 122.357 120.300 0.161 0.000 2.446 301 Y HA 0.716 5.289 4.550 0.038 0.000 0.345 301 Y C 0.333 176.422 175.900 0.316 0.000 0.984 301 Y CA -0.773 57.468 58.100 0.236 0.000 1.058 301 Y CB 2.000 40.638 38.460 0.296 0.000 1.220 301 Y HN 0.676 nan 8.280 nan 0.000 0.455 302 A N 2.796 125.894 122.820 0.463 0.000 2.276 302 A HA 0.511 4.855 4.320 0.039 0.000 0.316 302 A C -1.901 175.985 177.584 0.504 0.000 1.229 302 A CA -0.524 51.827 52.037 0.524 0.000 0.851 302 A CB 0.076 19.347 19.000 0.450 0.000 1.165 302 A HN 0.675 nan 8.150 nan 0.000 0.513 303 Y N 3.601 124.139 120.300 0.398 0.000 2.353 303 Y HA 0.514 5.087 4.550 0.038 0.000 0.340 303 Y C -0.141 175.951 175.900 0.321 0.000 0.972 303 Y CA -0.514 57.788 58.100 0.335 0.000 1.157 303 Y CB 1.275 39.976 38.460 0.403 0.000 1.157 303 Y HN 0.832 nan 8.280 nan 0.000 0.495 304 V N 3.235 123.064 119.914 -0.143 0.000 3.159 304 V HA 0.558 4.701 4.120 0.039 0.000 0.308 304 V C -1.089 174.895 176.094 -0.183 0.000 1.190 304 V CA -1.234 60.994 62.300 -0.120 0.000 1.037 304 V CB 1.992 33.679 31.823 -0.227 0.000 1.060 304 V HN 0.795 nan 8.190 nan 0.000 0.437 305 N N 1.135 119.760 118.700 -0.125 0.000 2.422 305 N HA 0.184 4.948 4.740 0.039 0.000 0.264 305 N C 0.453 175.860 175.510 -0.172 0.000 1.063 305 N CA 0.012 52.991 53.050 -0.119 0.000 0.959 305 N CB 0.473 38.905 38.487 -0.092 0.000 1.087 305 N HN 0.950 nan 8.380 nan 0.000 0.483 306 H N 2.938 121.888 119.070 -0.201 0.000 2.562 306 H HA 0.002 4.583 4.556 0.042 0.000 0.274 306 H C -0.441 174.808 175.328 -0.132 0.000 1.038 306 H CA 0.300 56.241 56.048 -0.178 0.000 1.161 306 H CB -0.167 29.457 29.762 -0.229 0.000 1.318 306 H HN 0.624 nan 8.280 nan 0.000 0.617 307 N N 0.690 119.352 118.700 -0.063 0.000 2.469 307 N HA 0.045 4.809 4.740 0.039 0.000 0.239 307 N C 1.072 176.512 175.510 -0.117 0.000 1.053 307 N CA -0.293 52.730 53.050 -0.045 0.000 0.937 307 N CB 0.480 38.938 38.487 -0.048 0.000 1.163 307 N HN 0.147 nan 8.380 nan 0.000 0.509 308 L N 3.377 124.532 121.223 -0.113 0.000 2.261 308 L HA -0.168 4.196 4.340 0.039 0.000 0.216 308 L C 1.652 178.531 176.870 0.014 0.000 1.114 308 L CA 0.864 55.666 54.840 -0.064 0.000 0.777 308 L CB -0.315 41.754 42.059 0.017 0.000 0.910 308 L HN 0.725 nan 8.230 nan 0.000 0.440 309 I N -0.423 120.136 120.570 -0.019 0.000 2.233 309 I HA -0.213 3.980 4.170 0.039 0.000 0.243 309 I C 2.372 178.448 176.117 -0.070 0.000 1.093 309 I CA 1.181 62.471 61.300 -0.016 0.000 1.380 309 I CB -0.262 37.725 38.000 -0.021 0.000 1.067 309 I HN 0.236 nan 8.210 nan 0.000 0.413 310 E N 1.155 121.290 120.200 -0.108 0.000 2.110 310 E HA -0.193 4.181 4.350 0.039 0.000 0.193 310 E C 2.295 178.745 176.600 -0.249 0.000 0.988 310 E CA 1.279 57.587 56.400 -0.155 0.000 0.804 310 E CB -0.149 29.466 29.700 -0.140 0.000 0.745 310 E HN 0.523 nan 8.360 nan 0.000 0.458 311 A N 0.708 123.334 122.820 -0.323 0.000 1.840 311 A HA -0.092 4.252 4.320 0.039 0.000 0.214 311 A C 1.747 178.956 177.584 -0.626 0.000 1.198 311 A CA 1.038 52.730 52.037 -0.574 0.000 0.608 311 A CB -0.537 17.998 19.000 -0.775 0.000 0.839 311 A HN 0.163 nan 8.150 nan 0.000 0.443 312 F N -0.270 119.598 119.950 -0.136 0.000 2.569 312 F HA 0.127 4.678 4.527 0.040 0.000 0.295 312 F C 2.321 178.068 175.800 -0.089 0.000 1.115 312 F CA 0.829 58.768 58.000 -0.102 0.000 1.450 312 F CB 0.181 39.131 39.000 -0.083 0.000 1.107 312 F HN 0.157 nan 8.300 nan 0.000 0.563 313 E N -0.426 119.795 120.200 0.035 0.000 2.162 313 E HA 0.095 4.468 4.350 0.039 0.000 0.193 313 E C 1.999 178.562 176.600 -0.062 0.000 0.953 313 E CA 0.599 56.997 56.400 -0.003 0.000 0.849 313 E CB -0.271 29.423 29.700 -0.010 0.000 0.810 313 E HN 0.245 nan 8.360 nan 0.000 0.470 314 L N -0.622 120.537 121.223 -0.107 0.000 2.446 314 L HA 0.238 4.602 4.340 0.039 0.000 0.219 314 L C 1.512 178.297 176.870 -0.142 0.000 1.116 314 L CA 1.235 55.992 54.840 -0.137 0.000 0.844 314 L CB 0.086 42.061 42.059 -0.141 0.000 0.970 314 L HN 0.331 nan 8.230 nan 0.000 0.457 315 G N -1.558 107.125 108.800 -0.194 0.000 2.205 315 G HA2 -0.155 3.829 3.960 0.039 0.000 0.180 315 G HA3 -0.155 3.829 3.960 0.039 0.000 0.180 315 G C 0.649 175.284 174.900 -0.441 0.000 1.004 315 G CA -0.126 44.836 45.100 -0.230 0.000 0.670 315 G HN 0.443 nan 8.290 nan 0.000 0.496 316 A N 0.318 122.791 122.820 -0.579 0.000 3.063 316 A HA 0.826 5.169 4.320 0.039 0.000 0.263 316 A C 0.739 177.681 177.584 -1.070 0.000 1.736 316 A CA 1.339 52.747 52.037 -1.048 0.000 1.408 316 A CB -0.828 17.740 19.000 -0.721 0.000 1.108 316 A HN 2.066 nan 8.150 nan 0.000 0.621 317 A N 0.149 122.460 122.820 -0.848 0.000 2.488 317 A HA 0.822 5.165 4.320 0.039 0.000 0.298 317 A C -0.042 177.496 177.584 -0.078 0.000 1.044 317 A CA 0.084 51.890 52.037 -0.385 0.000 0.693 317 A CB 1.179 19.900 19.000 -0.467 0.000 1.272 317 A HN 1.442 nan 8.150 nan 0.000 0.402 318 G N 0.388 109.313 108.800 0.207 0.000 2.733 318 G HA2 0.687 4.671 3.960 0.039 0.000 0.288 318 G HA3 0.687 4.671 3.960 0.039 0.000 0.288 318 G C -1.580 173.441 174.900 0.201 0.000 1.373 318 G CA -0.509 44.687 45.100 0.160 0.000 0.895 318 G HN 0.730 nan 8.290 nan 0.000 0.479 319 H N -1.167 117.993 119.070 0.150 0.000 2.797 319 H HA 0.683 5.262 4.556 0.039 0.000 0.372 319 H C -1.471 173.904 175.328 0.078 0.000 1.168 319 H CA -1.233 54.928 56.048 0.188 0.000 1.163 319 H CB 1.957 31.800 29.762 0.135 0.000 1.778 319 H HN 0.308 nan 8.280 nan 0.000 0.551 320 F N 0.706 120.805 119.950 0.249 0.000 2.547 320 F HA 0.379 4.929 4.527 0.039 0.000 0.316 320 F C -0.266 175.595 175.800 0.102 0.000 1.121 320 F CA -0.625 57.424 58.000 0.082 0.000 0.911 320 F CB 1.656 40.702 39.000 0.077 0.000 1.179 320 F HN 0.153 nan 8.300 nan 0.000 0.443 321 K N 3.555 124.070 120.400 0.192 0.000 2.450 321 K HA 0.672 5.016 4.320 0.039 0.000 0.257 321 K C -1.415 175.228 176.600 0.071 0.000 0.953 321 K CA -0.609 55.760 56.287 0.136 0.000 0.844 321 K CB 2.193 34.741 32.500 0.080 0.000 1.103 321 K HN 0.295 nan 8.250 nan 0.000 0.429 322 V N 2.333 122.288 119.914 0.070 0.000 2.513 322 V HA 0.392 4.536 4.120 0.039 0.000 0.299 322 V C 0.224 176.348 176.094 0.051 0.000 1.035 322 V CA -0.826 61.447 62.300 -0.046 0.000 0.889 322 V CB 1.758 33.455 31.823 -0.210 0.000 0.988 322 V HN 0.905 nan 8.190 nan 0.000 0.440 323 T N 0.829 115.401 114.554 0.030 0.000 2.934 323 T HA 0.925 5.299 4.350 0.039 0.000 0.283 323 T C 0.162 174.906 174.700 0.074 0.000 1.005 323 T CA 0.081 62.218 62.100 0.061 0.000 1.041 323 T CB 1.763 70.659 68.868 0.048 0.000 1.042 323 T HN 1.728 nan 8.240 nan 0.000 0.505 324 G N 0.223 109.077 108.800 0.089 0.000 2.346 324 G HA2 0.214 4.197 3.960 0.039 0.000 0.294 324 G HA3 0.214 4.197 3.960 0.039 0.000 0.294 324 G C -1.519 173.453 174.900 0.120 0.000 1.294 324 G CA -0.859 44.296 45.100 0.092 0.000 0.962 324 G HN 0.977 nan 8.290 nan 0.000 0.508 325 E N -0.093 120.173 120.200 0.110 0.000 2.249 325 E HA 0.338 4.712 4.350 0.039 0.000 0.280 325 E C -0.214 176.491 176.600 0.174 0.000 1.016 325 E CA -0.902 55.580 56.400 0.137 0.000 0.830 325 E CB 0.878 30.635 29.700 0.095 0.000 1.081 325 E HN 0.550 nan 8.360 nan 0.000 0.395 326 W N 4.976 126.306 121.300 0.051 0.000 2.216 326 W HA 0.093 4.777 4.660 0.040 0.000 0.326 326 W C -0.566 175.983 176.519 0.051 0.000 1.319 326 W CA -0.245 57.132 57.345 0.054 0.000 1.213 326 W CB 0.847 30.332 29.460 0.042 0.000 1.171 326 W HN 0.489 nan 8.180 nan 0.000 0.557 327 N N 4.425 122.728 118.700 -0.662 0.000 2.501 327 N HA 0.033 4.796 4.740 0.039 0.000 0.245 327 N C 0.361 175.600 175.510 -0.452 0.000 0.974 327 N CA -0.078 52.730 53.050 -0.402 0.000 0.941 327 N CB 0.613 38.913 38.487 -0.312 0.000 1.122 327 N HN 0.348 nan 8.380 nan 0.000 0.507 328 D N 1.722 122.091 120.400 -0.051 0.000 2.312 328 D HA -0.136 4.528 4.640 0.039 0.000 0.211 328 D C 0.693 177.027 176.300 0.056 0.000 0.964 328 D CA 0.775 54.856 54.000 0.136 0.000 0.877 328 D CB 0.393 41.319 40.800 0.210 0.000 0.924 328 D HN 0.651 nan 8.370 nan 0.000 0.515 329 D N -0.228 120.165 120.400 -0.011 0.000 2.149 329 D HA -0.111 4.552 4.640 0.039 0.000 0.201 329 D C 1.933 178.222 176.300 -0.019 0.000 0.972 329 D CA 0.422 54.419 54.000 -0.006 0.000 0.835 329 D CB 0.135 40.925 40.800 -0.016 0.000 0.966 329 D HN -0.029 nan 8.370 nan 0.000 0.476 330 L N -0.353 120.823 121.223 -0.077 0.000 2.072 330 L HA 0.238 4.602 4.340 0.039 0.000 0.205 330 L C 0.869 177.725 176.870 -0.023 0.000 1.079 330 L CA 1.173 55.967 54.840 -0.076 0.000 0.752 330 L CB -0.333 41.629 42.059 -0.161 0.000 0.906 330 L HN 0.212 nan 8.230 nan 0.000 0.436 331 M N -1.947 117.649 119.600 -0.006 0.000 2.414 331 M HA 0.388 4.891 4.480 0.039 0.000 0.287 331 M C -1.345 175.185 176.300 0.383 0.000 1.181 331 M CA -0.143 55.264 55.300 0.178 0.000 0.933 331 M CB 2.095 34.847 32.600 0.254 0.000 1.732 331 M HN -0.106 nan 8.290 nan 0.000 0.486 332 T N 1.351 116.082 114.554 0.294 0.000 2.942 332 T HA 0.377 4.751 4.350 0.039 0.000 0.327 332 T C -1.714 173.069 174.700 0.139 0.000 1.360 332 T CA -0.407 61.853 62.100 0.266 0.000 1.055 332 T CB 1.844 70.839 68.868 0.212 0.000 1.261 332 T HN 0.676 nan 8.240 nan 0.000 0.485 333 S N 3.023 118.769 115.700 0.076 0.000 2.400 333 S HA 0.366 4.860 4.470 0.039 0.000 0.295 333 S C 1.415 176.032 174.600 0.028 0.000 1.113 333 S CA -0.658 57.560 58.200 0.030 0.000 1.064 333 S CB 0.042 63.230 63.200 -0.020 0.000 0.990 333 S HN 0.540 nan 8.310 nan 0.000 0.502 334 V N 5.495 125.429 119.914 0.034 0.000 2.323 334 V HA 0.031 4.175 4.120 0.039 0.000 0.244 334 V C 0.556 176.659 176.094 0.015 0.000 1.041 334 V CA 0.987 63.304 62.300 0.028 0.000 1.025 334 V CB -0.197 31.644 31.823 0.030 0.000 0.656 334 V HN 0.696 nan 8.190 nan 0.000 0.451 335 V N 1.837 121.757 119.914 0.010 0.000 2.409 335 V HA 0.350 4.494 4.120 0.039 0.000 0.290 335 V C -0.162 175.929 176.094 -0.004 0.000 1.017 335 V CA -1.160 61.142 62.300 0.003 0.000 0.841 335 V CB 1.644 33.470 31.823 0.004 0.000 1.003 335 V HN 0.231 nan 8.190 nan 0.000 0.426 336 K N 4.047 124.440 120.400 -0.011 0.000 2.414 336 K HA 0.245 4.588 4.320 0.039 0.000 0.272 336 K C -2.294 174.296 176.600 -0.016 0.000 0.993 336 K CA -1.513 54.762 56.287 -0.020 0.000 0.964 336 K CB 0.242 32.725 32.500 -0.027 0.000 0.925 336 K HN 0.366 nan 8.250 nan 0.000 0.487 337 P HA -0.018 nan 4.420 nan 0.000 0.258 337 P C -1.086 176.205 177.300 -0.015 0.000 1.172 337 P CA 0.614 63.704 63.100 -0.016 0.000 0.762 337 P CB 0.446 32.133 31.700 -0.020 0.000 0.764 338 A N 2.545 125.358 122.820 -0.012 0.000 2.609 338 A HA 0.574 4.917 4.320 0.039 0.000 0.291 338 A C -0.397 177.182 177.584 -0.009 0.000 1.096 338 A CA -0.588 51.442 52.037 -0.011 0.000 0.684 338 A CB 0.932 19.926 19.000 -0.009 0.000 1.282 338 A HN 0.279 nan 8.150 nan 0.000 0.412 339 S N 1.188 116.883 115.700 -0.008 0.000 2.544 339 S HA 0.240 4.734 4.470 0.039 0.000 0.290 339 S C 0.853 175.449 174.600 -0.006 0.000 1.276 339 S CA 0.140 58.336 58.200 -0.007 0.000 1.075 339 S CB -0.344 62.852 63.200 -0.007 0.000 0.849 339 S HN 0.554 nan 8.310 nan 0.000 0.494 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.504 4.480 0.039 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411