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 1kcb_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 ANRDTRPHLE 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 0.000 176.239 176.300 -0.102 0.000 2.045 8 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 8 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 9 I N 2.187 122.657 120.570 -0.167 0.000 2.361 9 I HA -0.115 4.076 4.170 0.035 0.000 0.251 9 I C 2.401 178.415 176.117 -0.172 0.000 1.133 9 I CA 1.886 63.031 61.300 -0.259 0.000 1.413 9 I CB -1.746 36.023 38.000 -0.385 0.000 1.073 9 I HN 0.284 nan 8.210 nan 0.000 0.424 10 S N -0.485 115.141 115.700 -0.123 0.000 2.419 10 S HA -0.163 4.328 4.470 0.035 0.000 0.235 10 S C 1.914 176.470 174.600 -0.074 0.000 1.019 10 S CA 1.686 59.832 58.200 -0.089 0.000 0.982 10 S CB -0.925 62.234 63.200 -0.068 0.000 0.789 10 S HN 0.407 nan 8.310 nan 0.000 0.490 11 T N 1.574 116.085 114.554 -0.070 0.000 3.088 11 T HA 0.352 4.723 4.350 0.035 0.000 0.259 11 T C 0.506 175.176 174.700 -0.050 0.000 1.122 11 T CA 0.004 62.073 62.100 -0.052 0.000 1.095 11 T CB -0.335 68.508 68.868 -0.042 0.000 0.930 11 T HN 0.325 nan 8.240 nan 0.000 0.508 12 L N 3.201 124.385 121.223 -0.066 0.000 2.417 12 L HA 0.292 4.653 4.340 0.035 0.000 0.268 12 L C -1.820 175.021 176.870 -0.048 0.000 1.158 12 L CA -2.018 52.792 54.840 -0.051 0.000 0.819 12 L CB 0.388 42.410 42.059 -0.062 0.000 1.112 12 L HN 0.013 nan 8.230 nan 0.000 0.458 13 P HA 0.230 nan 4.420 nan 0.000 0.274 13 P C -1.269 176.005 177.300 -0.043 0.000 1.231 13 P CA -0.345 62.734 63.100 -0.036 0.000 0.790 13 P CB 0.746 32.429 31.700 -0.028 0.000 0.951 14 R N 0.506 120.975 120.500 -0.052 0.000 2.621 14 R HA 0.711 5.071 4.340 0.035 0.000 0.292 14 R C -1.078 175.177 176.300 -0.075 0.000 0.969 14 R CA -1.115 54.945 56.100 -0.067 0.000 0.887 14 R CB 2.422 32.678 30.300 -0.073 0.000 1.180 14 R HN 0.281 nan 8.270 nan 0.000 0.450 15 V N 2.331 122.185 119.914 -0.101 0.000 2.709 15 V HA 0.488 4.629 4.120 0.035 0.000 0.308 15 V C -1.324 174.658 176.094 -0.185 0.000 1.062 15 V CA -0.808 61.422 62.300 -0.116 0.000 0.901 15 V CB 2.055 33.822 31.823 -0.095 0.000 1.003 15 V HN 0.680 nan 8.190 nan 0.000 0.425 16 K N 4.874 125.170 120.400 -0.174 0.000 2.159 16 K HA 0.732 5.073 4.320 0.035 0.000 0.266 16 K C -1.061 175.385 176.600 -0.257 0.000 0.975 16 K CA -0.261 55.891 56.287 -0.226 0.000 0.865 16 K CB 1.768 34.183 32.500 -0.143 0.000 1.087 16 K HN 0.851 nan 8.250 nan 0.000 0.446 17 V N 1.770 121.443 119.914 -0.402 0.000 2.680 17 V HA 0.570 4.711 4.120 0.035 0.000 0.309 17 V C -1.360 174.606 176.094 -0.212 0.000 1.052 17 V CA -0.595 61.489 62.300 -0.360 0.000 0.908 17 V CB 1.907 33.374 31.823 -0.594 0.000 1.001 17 V HN 0.866 nan 8.190 nan 0.000 0.431 18 D N 5.647 125.986 120.400 -0.102 0.000 2.280 18 D HA 0.423 5.084 4.640 0.035 0.000 0.236 18 D C -0.084 176.252 176.300 0.060 0.000 1.082 18 D CA -0.068 53.933 54.000 0.001 0.000 0.834 18 D CB 2.123 42.933 40.800 0.017 0.000 1.100 18 D HN 0.555 nan 8.370 nan 0.000 0.486 19 L N 1.582 122.883 121.223 0.131 0.000 2.464 19 L HA 0.280 4.640 4.340 0.035 0.000 0.264 19 L C 0.614 177.606 176.870 0.204 0.000 1.199 19 L CA -0.492 54.474 54.840 0.210 0.000 0.818 19 L CB 0.775 42.967 42.059 0.222 0.000 1.102 19 L HN 0.173 nan 8.230 nan 0.000 0.473 20 V N -0.913 119.153 119.914 0.255 0.000 3.046 20 V HA 0.538 4.679 4.120 0.035 0.000 0.316 20 V C -0.393 175.854 176.094 0.255 0.000 1.104 20 V CA -1.311 61.128 62.300 0.232 0.000 1.006 20 V CB 1.769 33.738 31.823 0.243 0.000 1.058 20 V HN 0.556 nan 8.190 nan 0.000 0.440 21 K N 2.990 123.540 120.400 0.250 0.000 2.350 21 K HA 0.464 4.805 4.320 0.035 0.000 0.279 21 K C -2.535 174.237 176.600 0.286 0.000 1.027 21 K CA -1.412 55.023 56.287 0.245 0.000 0.969 21 K CB 0.612 33.240 32.500 0.212 0.000 0.954 21 K HN 0.604 nan 8.250 nan 0.000 0.474 22 P HA -0.008 nan 4.420 nan 0.000 0.270 22 P C -2.146 175.125 177.300 -0.049 0.000 1.223 22 P CA -1.062 62.094 63.100 0.094 0.000 0.785 22 P CB 0.261 31.962 31.700 0.002 0.000 0.923 23 P HA 0.038 nan 4.420 nan 0.000 0.245 23 P C -0.255 176.981 177.300 -0.107 0.000 1.212 23 P CA 0.390 63.334 63.100 -0.261 0.000 0.774 23 P CB 0.015 31.456 31.700 -0.431 0.000 0.999 24 F N 0.137 120.213 119.950 0.210 0.000 2.406 24 F HA 0.234 4.783 4.527 0.036 0.000 0.327 24 F C 1.138 177.044 175.800 0.177 0.000 1.153 24 F CA -0.497 57.623 58.000 0.200 0.000 1.218 24 F CB 0.287 39.386 39.000 0.164 0.000 1.215 24 F HN -0.348 nan 8.300 nan 0.000 0.570 25 V N 0.705 120.819 119.914 0.334 0.000 2.735 25 V HA 0.227 4.368 4.120 0.035 0.000 0.310 25 V C -0.053 176.176 176.094 0.226 0.000 1.061 25 V CA -1.140 61.285 62.300 0.208 0.000 0.913 25 V CB 1.568 33.451 31.823 0.100 0.000 1.005 25 V HN 0.840 nan 8.190 nan 0.000 0.428 26 H N 2.790 122.005 119.070 0.242 0.000 2.852 26 H HA 0.484 5.061 4.556 0.035 0.000 0.362 26 H C 0.221 175.728 175.328 0.298 0.000 1.122 26 H CA 0.002 56.189 56.048 0.231 0.000 1.419 26 H CB 0.983 30.877 29.762 0.221 0.000 1.401 26 H HN 0.816 nan 8.280 nan 0.000 0.609 27 A N 2.858 125.914 122.820 0.394 0.000 2.531 27 A HA 0.257 4.598 4.320 0.035 0.000 0.236 27 A C -0.285 177.539 177.584 0.401 0.000 1.062 27 A CA 0.712 52.905 52.037 0.260 0.000 0.760 27 A CB -0.683 18.409 19.000 0.153 0.000 0.995 27 A HN 1.051 nan 8.150 nan 0.000 0.501 28 H N -1.190 117.969 119.070 0.148 0.000 2.950 28 H HA 0.635 5.212 4.556 0.035 0.000 0.307 28 H C -1.854 173.545 175.328 0.118 0.000 1.403 28 H CA -1.057 55.086 56.048 0.157 0.000 1.145 28 H CB 0.805 30.634 29.762 0.112 0.000 1.844 28 H HN 0.391 nan 8.280 nan 0.000 0.515 29 D N 0.725 121.270 120.400 0.243 0.000 2.192 29 D HA 0.135 4.796 4.640 0.035 0.000 0.246 29 D C 0.396 176.876 176.300 0.299 0.000 1.042 29 D CA -0.454 53.630 54.000 0.141 0.000 0.847 29 D CB 2.457 43.319 40.800 0.103 0.000 1.186 29 D HN 0.668 nan 8.370 nan 0.000 0.461 30 Q N 0.232 120.094 119.800 0.104 0.000 2.020 30 Q HA 0.018 4.378 4.340 0.035 0.000 0.198 30 Q C 0.366 176.482 176.000 0.192 0.000 0.974 30 Q CA 0.796 56.665 55.803 0.110 0.000 0.829 30 Q CB 0.347 28.981 28.738 -0.174 0.000 0.894 30 Q HN 0.261 nan 8.270 nan 0.000 0.433 31 V N 1.661 121.606 119.914 0.052 0.000 2.383 31 V HA 0.329 4.470 4.120 0.035 0.000 0.275 31 V C -0.164 175.871 176.094 -0.097 0.000 1.036 31 V CA -0.735 61.562 62.300 -0.005 0.000 0.889 31 V CB 0.868 32.663 31.823 -0.046 0.000 0.985 31 V HN 0.237 nan 8.190 nan 0.000 0.459 32 A N 4.645 127.290 122.820 -0.292 0.000 2.546 32 A HA 0.215 4.556 4.320 0.035 0.000 0.243 32 A C 1.006 178.465 177.584 -0.209 0.000 1.063 32 A CA 0.149 51.904 52.037 -0.471 0.000 0.757 32 A CB 0.002 18.631 19.000 -0.619 0.000 0.991 32 A HN 0.940 nan 8.150 nan 0.000 0.503 33 K N 0.295 120.603 120.400 -0.154 0.000 2.353 33 K HA 0.090 4.431 4.320 0.035 0.000 0.195 33 K C 0.583 177.136 176.600 -0.078 0.000 1.031 33 K CA 0.999 57.232 56.287 -0.090 0.000 1.079 33 K CB 0.425 32.889 32.500 -0.061 0.000 0.857 33 K HN 0.924 nan 8.250 nan 0.000 0.535 34 T N -3.445 111.053 114.554 -0.094 0.000 2.888 34 T HA 0.623 4.994 4.350 0.035 0.000 0.288 34 T C 0.585 175.244 174.700 -0.070 0.000 1.063 34 T CA -0.947 61.113 62.100 -0.066 0.000 1.010 34 T CB 1.679 70.518 68.868 -0.048 0.000 1.214 34 T HN 0.027 nan 8.240 nan 0.000 0.533 35 G N 0.204 108.978 108.800 -0.043 0.000 2.535 35 G HA2 0.592 4.573 3.960 0.035 0.000 0.282 35 G HA3 0.592 4.573 3.960 0.035 0.000 0.282 35 G C -2.608 172.282 174.900 -0.018 0.000 1.350 35 G CA -1.579 43.503 45.100 -0.031 0.000 1.039 35 G HN 0.684 nan 8.290 nan 0.000 0.509 36 P HA 0.188 nan 4.420 nan 0.000 0.265 36 P C -0.249 177.082 177.300 0.052 0.000 1.187 36 P CA 0.450 63.571 63.100 0.034 0.000 0.766 36 P CB 0.538 32.273 31.700 0.059 0.000 0.820 37 R N 0.778 121.317 120.500 0.066 0.000 2.831 37 R HA 0.617 4.978 4.340 0.035 0.000 0.266 37 R C -1.280 175.068 176.300 0.079 0.000 1.051 37 R CA -1.206 54.924 56.100 0.050 0.000 0.943 37 R CB 1.370 31.676 30.300 0.009 0.000 1.228 37 R HN 0.092 nan 8.270 nan 0.000 0.467 38 V N 2.297 122.223 119.914 0.020 0.000 2.333 38 V HA 0.238 4.379 4.120 0.035 0.000 0.274 38 V C -0.347 175.708 176.094 -0.066 0.000 1.028 38 V CA -0.604 61.696 62.300 -0.001 0.000 0.851 38 V CB 1.382 33.168 31.823 -0.061 0.000 1.000 38 V HN 0.388 nan 8.190 nan 0.000 0.456 39 V N 5.385 125.247 119.914 -0.086 0.000 2.364 39 V HA 0.355 4.496 4.120 0.035 0.000 0.272 39 V C 0.179 176.088 176.094 -0.309 0.000 1.036 39 V CA -0.651 61.519 62.300 -0.217 0.000 0.880 39 V CB 1.069 32.795 31.823 -0.161 0.000 0.991 39 V HN 0.901 nan 8.190 nan 0.000 0.460 40 E N 4.802 124.761 120.200 -0.403 0.000 2.156 40 E HA 0.633 5.004 4.350 0.035 0.000 0.279 40 E C -1.338 174.971 176.600 -0.485 0.000 0.965 40 E CA -0.258 55.959 56.400 -0.305 0.000 0.789 40 E CB 1.548 31.143 29.700 -0.175 0.000 1.098 40 E HN 0.542 nan 8.360 nan 0.000 0.397 41 F N 0.487 120.396 119.950 -0.069 0.000 2.577 41 F HA 0.467 5.015 4.527 0.036 0.000 0.318 41 F C 0.206 175.990 175.800 -0.026 0.000 1.065 41 F CA -0.791 57.176 58.000 -0.056 0.000 0.929 41 F CB 2.426 41.394 39.000 -0.055 0.000 1.237 41 F HN 0.154 nan 8.300 nan 0.000 0.468 42 T N 3.294 117.965 114.554 0.195 0.000 2.879 42 T HA 0.600 4.971 4.350 0.035 0.000 0.290 42 T C -0.665 174.107 174.700 0.120 0.000 0.993 42 T CA -0.601 61.571 62.100 0.121 0.000 0.975 42 T CB 1.109 70.022 68.868 0.074 0.000 0.981 42 T HN 0.398 nan 8.240 nan 0.000 0.439 43 M N 2.278 121.941 119.600 0.105 0.000 2.457 43 M HA 0.438 4.939 4.480 0.035 0.000 0.300 43 M C -0.737 175.635 176.300 0.119 0.000 1.141 43 M CA -0.700 54.668 55.300 0.114 0.000 0.901 43 M CB 2.637 35.293 32.600 0.094 0.000 1.687 43 M HN 0.465 nan 8.290 nan 0.000 0.449 44 T N 3.440 118.063 114.554 0.114 0.000 2.792 44 T HA 0.572 4.942 4.350 0.035 0.000 0.280 44 T C -0.090 174.646 174.700 0.060 0.000 0.990 44 T CA -0.502 61.647 62.100 0.080 0.000 0.960 44 T CB 0.925 69.828 68.868 0.058 0.000 0.939 44 T HN 0.430 nan 8.240 nan 0.000 0.439 45 I N 2.789 123.363 120.570 0.007 0.000 2.634 45 I HA 0.237 4.428 4.170 0.035 0.000 0.284 45 I C 0.757 176.797 176.117 -0.129 0.000 1.124 45 I CA 0.212 61.430 61.300 -0.137 0.000 1.417 45 I CB 0.591 38.431 38.000 -0.268 0.000 1.396 45 I HN 0.565 nan 8.210 nan 0.000 0.571 46 E N 5.076 125.171 120.200 -0.175 0.000 2.302 46 E HA 0.252 4.622 4.350 0.035 0.000 0.263 46 E C -1.353 175.170 176.600 -0.129 0.000 0.897 46 E CA -0.565 55.771 56.400 -0.107 0.000 0.809 46 E CB 1.194 30.866 29.700 -0.047 0.000 1.270 46 E HN 0.504 nan 8.360 nan 0.000 0.410 47 E N 4.195 124.339 120.200 -0.094 0.000 2.194 47 E HA 0.249 4.620 4.350 0.035 0.000 0.284 47 E C -0.555 176.036 176.600 -0.015 0.000 1.035 47 E CA -0.166 56.194 56.400 -0.067 0.000 0.836 47 E CB 0.992 30.677 29.700 -0.026 0.000 1.070 47 E HN 0.324 nan 8.360 nan 0.000 0.401 48 K N 1.729 122.121 120.400 -0.013 0.000 2.555 48 K HA 0.426 4.767 4.320 0.035 0.000 0.279 48 K C -0.918 175.654 176.600 -0.046 0.000 0.986 48 K CA -1.109 55.174 56.287 -0.006 0.000 0.880 48 K CB 1.529 34.014 32.500 -0.025 0.000 1.474 48 K HN 0.053 nan 8.250 nan 0.000 0.433 49 K N 1.418 121.763 120.400 -0.093 0.000 2.218 49 K HA 0.380 4.721 4.320 0.035 0.000 0.276 49 K C -0.698 175.803 176.600 -0.166 0.000 1.022 49 K CA -0.465 55.690 56.287 -0.220 0.000 0.946 49 K CB 0.658 33.011 32.500 -0.246 0.000 1.000 49 K HN 0.418 nan 8.250 nan 0.000 0.468 50 L N 2.730 123.830 121.223 -0.206 0.000 2.436 50 L HA 0.316 4.677 4.340 0.035 0.000 0.268 50 L C -0.822 175.916 176.870 -0.220 0.000 0.974 50 L CA -1.141 53.591 54.840 -0.180 0.000 0.826 50 L CB 2.241 44.194 42.059 -0.177 0.000 1.291 50 L HN 0.390 nan 8.230 nan 0.000 0.406 51 V N 4.241 124.049 119.914 -0.176 0.000 2.394 51 V HA 0.388 4.529 4.120 0.035 0.000 0.282 51 V C 0.690 176.669 176.094 -0.192 0.000 1.031 51 V CA -0.268 61.921 62.300 -0.185 0.000 0.881 51 V CB 1.372 33.120 31.823 -0.124 0.000 0.982 51 V HN 0.769 nan 8.190 nan 0.000 0.451 52 I N 1.447 121.855 120.570 -0.271 0.000 3.860 52 I HA 0.448 4.639 4.170 0.035 0.000 0.319 52 I C 0.120 176.151 176.117 -0.143 0.000 1.279 52 I CA 0.043 61.188 61.300 -0.260 0.000 1.220 52 I CB 0.015 37.717 38.000 -0.497 0.000 1.027 52 I HN 0.750 nan 8.210 nan 0.000 0.428 53 D N -0.083 120.259 120.400 -0.097 0.000 2.652 53 D HA 0.281 4.941 4.640 0.035 0.000 0.285 53 D C 0.485 176.782 176.300 -0.006 0.000 1.173 53 D CA -0.877 53.121 54.000 -0.004 0.000 0.981 53 D CB 1.019 41.880 40.800 0.101 0.000 1.440 53 D HN -0.217 nan 8.370 nan 0.000 0.485 54 R N -0.800 119.707 120.500 0.012 0.000 2.189 54 R HA 0.031 4.392 4.340 0.035 0.000 0.223 54 R C 0.770 177.078 176.300 0.014 0.000 1.092 54 R CA 1.074 57.179 56.100 0.009 0.000 0.989 54 R CB -0.060 30.247 30.300 0.012 0.000 0.876 54 R HN 0.435 nan 8.270 nan 0.000 0.457 55 E N -0.927 119.291 120.200 0.031 0.000 2.502 55 E HA 0.122 4.493 4.350 0.035 0.000 0.194 55 E C 0.798 177.412 176.600 0.023 0.000 1.062 55 E CA 0.648 57.071 56.400 0.037 0.000 0.867 55 E CB 0.628 30.371 29.700 0.072 0.000 0.888 55 E HN 0.394 nan 8.360 nan 0.000 0.510 56 G N 0.639 109.440 108.800 0.001 0.000 2.132 56 G HA2 -0.275 3.706 3.960 0.035 0.000 0.228 56 G HA3 -0.275 3.706 3.960 0.035 0.000 0.228 56 G C 0.277 175.151 174.900 -0.044 0.000 1.000 56 G CA 0.225 45.309 45.100 -0.025 0.000 0.693 56 G HN 0.231 nan 8.290 nan 0.000 0.515 57 T N 0.771 115.297 114.554 -0.046 0.000 2.867 57 T HA 0.364 4.734 4.350 0.035 0.000 0.297 57 T C 0.302 174.883 174.700 -0.197 0.000 0.989 57 T CA 0.881 62.921 62.100 -0.101 0.000 1.159 57 T CB 1.302 70.065 68.868 -0.176 0.000 0.928 57 T HN 0.484 nan 8.240 nan 0.000 0.538 58 E N 2.785 122.881 120.200 -0.174 0.000 2.195 58 E HA 0.625 4.996 4.350 0.035 0.000 0.271 58 E C -0.401 176.057 176.600 -0.236 0.000 0.923 58 E CA -0.834 55.439 56.400 -0.212 0.000 0.790 58 E CB 0.906 30.506 29.700 -0.167 0.000 1.155 58 E HN 0.683 nan 8.360 nan 0.000 0.402 59 I N -0.314 120.074 120.570 -0.303 0.000 3.145 59 I HA 0.487 4.677 4.170 0.035 0.000 0.313 59 I C -1.117 174.825 176.117 -0.292 0.000 1.122 59 I CA -1.069 60.077 61.300 -0.257 0.000 0.987 59 I CB 2.107 39.877 38.000 -0.383 0.000 1.236 59 I HN 0.481 nan 8.210 nan 0.000 0.453 60 H N 2.507 121.543 119.070 -0.057 0.000 2.700 60 H HA 0.687 5.264 4.556 0.034 0.000 0.269 60 H C -0.027 175.241 175.328 -0.100 0.000 1.222 60 H CA -0.197 55.821 56.048 -0.050 0.000 1.254 60 H CB 1.110 30.875 29.762 0.005 0.000 1.413 60 H HN 0.814 nan 8.280 nan 0.000 0.507 61 A N 3.589 126.381 122.820 -0.046 0.000 2.322 61 A HA 0.484 4.825 4.320 0.035 0.000 0.269 61 A C -0.046 177.478 177.584 -0.100 0.000 1.094 61 A CA -0.541 51.462 52.037 -0.058 0.000 0.807 61 A CB 0.406 19.382 19.000 -0.041 0.000 1.047 61 A HN 0.693 nan 8.150 nan 0.000 0.487 62 M N 2.522 122.028 119.600 -0.155 0.000 2.078 62 M HA 0.349 4.850 4.480 0.035 0.000 0.320 62 M C -0.070 176.077 176.300 -0.256 0.000 0.969 62 M CA -0.248 54.899 55.300 -0.255 0.000 0.929 62 M CB 1.698 34.086 32.600 -0.352 0.000 1.504 62 M HN 0.864 nan 8.290 nan 0.000 0.419 63 T N -0.575 113.821 114.554 -0.264 0.000 2.924 63 T HA 0.715 5.086 4.350 0.035 0.000 0.291 63 T C -0.852 173.694 174.700 -0.257 0.000 1.045 63 T CA -0.645 61.339 62.100 -0.194 0.000 1.015 63 T CB 1.417 70.255 68.868 -0.050 0.000 1.103 63 T HN 0.283 nan 8.240 nan 0.000 0.496 64 F N 2.161 122.118 119.950 0.011 0.000 2.385 64 F HA 0.474 5.021 4.527 0.034 0.000 0.360 64 F C 1.052 176.884 175.800 0.053 0.000 1.122 64 F CA -0.625 57.396 58.000 0.035 0.000 1.090 64 F CB 0.626 39.706 39.000 0.134 0.000 1.150 64 F HN 0.767 nan 8.300 nan 0.000 0.472 65 N N 2.294 121.115 118.700 0.201 0.000 2.782 65 N HA -0.198 4.563 4.740 0.035 0.000 0.251 65 N C 1.016 176.588 175.510 0.104 0.000 1.101 65 N CA 1.329 54.466 53.050 0.145 0.000 0.764 65 N CB -1.137 37.454 38.487 0.172 0.000 1.122 65 N HN 1.083 nan 8.380 nan 0.000 0.561 66 G N -2.150 106.690 108.800 0.067 0.000 2.148 66 G HA2 -0.253 3.727 3.960 0.035 0.000 0.254 66 G HA3 -0.253 3.727 3.960 0.035 0.000 0.254 66 G C 0.005 174.934 174.900 0.048 0.000 0.981 66 G CA 1.166 46.291 45.100 0.041 0.000 0.670 66 G HN 1.529 nan 8.290 nan 0.000 0.528 67 S N -1.735 114.011 115.700 0.077 0.000 2.599 67 S HA 0.821 5.311 4.470 0.035 0.000 0.287 67 S C -0.820 173.824 174.600 0.073 0.000 1.105 67 S CA -0.512 57.731 58.200 0.070 0.000 0.899 67 S CB 3.181 66.436 63.200 0.092 0.000 1.100 67 S HN 1.062 nan 8.310 nan 0.000 0.482 68 V N 3.201 123.142 119.914 0.045 0.000 2.409 68 V HA 0.519 4.660 4.120 0.035 0.000 0.290 68 V C -2.212 173.866 176.094 -0.026 0.000 1.017 68 V CA -1.638 60.683 62.300 0.035 0.000 0.841 68 V CB 1.477 33.344 31.823 0.075 0.000 1.003 68 V HN 0.870 nan 8.190 nan 0.000 0.426 69 P HA 0.255 nan 4.420 nan 0.000 0.277 69 P C 0.336 177.703 177.300 0.111 0.000 1.271 69 P CA -0.009 63.083 63.100 -0.014 0.000 0.795 69 P CB 0.992 32.622 31.700 -0.117 0.000 1.101 70 G N 0.295 109.210 108.800 0.192 0.000 2.636 70 G HA2 0.321 4.302 3.960 0.035 0.000 0.246 70 G HA3 0.321 4.302 3.960 0.035 0.000 0.246 70 G C -2.298 172.798 174.900 0.326 0.000 1.216 70 G CA -0.993 44.300 45.100 0.321 0.000 0.854 70 G HN 0.412 nan 8.290 nan 0.000 0.572 71 P HA 0.085 nan 4.420 nan 0.000 0.269 71 P C -0.365 177.081 177.300 0.243 0.000 1.215 71 P CA -0.473 62.803 63.100 0.295 0.000 0.780 71 P CB 1.034 32.881 31.700 0.245 0.000 0.898 72 L N 3.078 124.385 121.223 0.140 0.000 2.290 72 L HA 0.302 4.663 4.340 0.035 0.000 0.284 72 L C 0.119 177.005 176.870 0.027 0.000 1.078 72 L CA 0.060 54.831 54.840 -0.113 0.000 0.815 72 L CB -0.012 41.835 42.059 -0.354 0.000 1.162 72 L HN 0.292 nan 8.230 nan 0.000 0.435 73 M N 4.919 124.508 119.600 -0.018 0.000 2.264 73 M HA 0.509 5.009 4.480 0.035 0.000 0.352 73 M C -0.973 175.340 176.300 0.021 0.000 1.173 73 M CA -0.544 54.725 55.300 -0.052 0.000 1.075 73 M CB 1.786 34.078 32.600 -0.515 0.000 1.621 73 M HN 0.299 nan 8.290 nan 0.000 0.457 74 V N 4.118 124.192 119.914 0.266 0.000 2.483 74 V HA 0.743 4.884 4.120 0.035 0.000 0.297 74 V C -0.374 175.827 176.094 0.179 0.000 1.027 74 V CA -0.690 61.606 62.300 -0.006 0.000 0.855 74 V CB 1.623 33.148 31.823 -0.495 0.000 0.995 74 V HN 0.774 nan 8.190 nan 0.000 0.424 75 V N 1.311 121.241 119.914 0.027 0.000 3.105 75 V HA 0.719 4.860 4.120 0.035 0.000 0.311 75 V C -1.013 174.990 176.094 -0.152 0.000 1.287 75 V CA -0.778 61.548 62.300 0.043 0.000 1.066 75 V CB 2.564 34.437 31.823 0.084 0.000 1.105 75 V HN 0.795 nan 8.190 nan 0.000 0.462 76 H N -0.166 118.932 119.070 0.048 0.000 2.670 76 H HA 0.481 5.058 4.556 0.035 0.000 0.361 76 H C -0.591 174.740 175.328 0.004 0.000 1.169 76 H CA -0.350 55.720 56.048 0.037 0.000 1.198 76 H CB 2.170 31.951 29.762 0.031 0.000 1.700 76 H HN 0.943 nan 8.280 nan 0.000 0.542 77 E N 1.063 121.345 120.200 0.138 0.000 2.529 77 E HA -0.151 4.220 4.350 0.035 0.000 0.259 77 E C -0.269 176.336 176.600 0.008 0.000 0.966 77 E CA 0.562 56.999 56.400 0.061 0.000 0.937 77 E CB 0.017 29.762 29.700 0.075 0.000 0.923 77 E HN 0.753 nan 8.360 nan 0.000 0.468 78 N N 1.982 120.637 118.700 -0.075 0.000 2.925 78 N HA -0.175 4.586 4.740 0.035 0.000 0.244 78 N C -1.048 174.319 175.510 -0.239 0.000 1.000 78 N CA 0.705 53.656 53.050 -0.165 0.000 0.895 78 N CB -0.452 37.982 38.487 -0.087 0.000 1.119 78 N HN 0.514 nan 8.380 nan 0.000 0.569 79 D N -0.514 119.784 120.400 -0.170 0.000 2.383 79 D HA 0.250 4.911 4.640 0.035 0.000 0.248 79 D C -0.220 175.889 176.300 -0.319 0.000 1.170 79 D CA 0.352 54.280 54.000 -0.119 0.000 0.977 79 D CB 0.412 41.202 40.800 -0.018 0.000 1.120 79 D HN 0.054 nan 8.370 nan 0.000 0.481 80 Y N -0.312 119.898 120.300 -0.150 0.000 2.335 80 Y HA 0.343 4.915 4.550 0.037 0.000 0.338 80 Y C 0.067 175.776 175.900 -0.318 0.000 0.977 80 Y CA -0.812 57.145 58.100 -0.239 0.000 1.114 80 Y CB 1.490 39.852 38.460 -0.162 0.000 1.182 80 Y HN -0.076 nan 8.280 nan 0.000 0.463 81 V N 3.800 123.418 119.914 -0.493 0.000 2.406 81 V HA 0.235 4.376 4.120 0.035 0.000 0.272 81 V C -0.238 175.654 176.094 -0.336 0.000 1.043 81 V CA -0.713 61.278 62.300 -0.515 0.000 0.915 81 V CB 1.228 32.361 31.823 -1.150 0.000 0.988 81 V HN 0.725 nan 8.190 nan 0.000 0.466 82 E N 4.100 124.243 120.200 -0.094 0.000 2.145 82 E HA 0.518 4.888 4.350 0.035 0.000 0.262 82 E C -1.431 175.205 176.600 0.059 0.000 0.883 82 E CA -0.695 55.686 56.400 -0.030 0.000 0.748 82 E CB 1.680 31.358 29.700 -0.036 0.000 1.140 82 E HN 0.592 nan 8.360 nan 0.000 0.417 83 L N 4.310 125.579 121.223 0.077 0.000 2.322 83 L HA 0.477 4.838 4.340 0.035 0.000 0.281 83 L C -0.844 176.088 176.870 0.103 0.000 1.014 83 L CA -0.447 54.469 54.840 0.128 0.000 0.815 83 L CB 1.327 43.480 42.059 0.156 0.000 1.247 83 L HN 0.431 nan 8.230 nan 0.000 0.421 84 R N 4.799 125.357 120.500 0.096 0.000 2.215 84 R HA 0.496 4.857 4.340 0.035 0.000 0.336 84 R C -1.604 174.748 176.300 0.087 0.000 0.996 84 R CA -0.754 55.392 56.100 0.076 0.000 0.847 84 R CB 0.914 31.248 30.300 0.057 0.000 1.127 84 R HN 0.664 nan 8.270 nan 0.000 0.465 85 L N 6.925 128.202 121.223 0.090 0.000 2.287 85 L HA 0.493 4.854 4.340 0.035 0.000 0.287 85 L C -1.095 175.829 176.870 0.090 0.000 1.022 85 L CA -0.306 54.596 54.840 0.103 0.000 0.814 85 L CB 1.346 43.478 42.059 0.121 0.000 1.217 85 L HN 0.586 nan 8.230 nan 0.000 0.420 86 I N 4.681 125.302 120.570 0.086 0.000 2.404 86 I HA 0.396 4.587 4.170 0.035 0.000 0.293 86 I C -0.342 175.812 176.117 0.063 0.000 0.992 86 I CA -0.534 60.807 61.300 0.068 0.000 1.149 86 I CB 1.673 39.706 38.000 0.056 0.000 1.315 86 I HN 0.538 nan 8.210 nan 0.000 0.446 87 N N 8.170 126.907 118.700 0.062 0.000 2.706 87 N HA 0.371 5.131 4.740 0.035 0.000 0.240 87 N C -2.679 172.863 175.510 0.053 0.000 1.039 87 N CA -2.209 50.880 53.050 0.065 0.000 0.888 87 N CB 1.166 39.717 38.487 0.108 0.000 1.128 87 N HN 0.175 nan 8.380 nan 0.000 0.512 88 P HA 0.027 nan 4.420 nan 0.000 0.267 88 P C 0.001 177.323 177.300 0.035 0.000 1.201 88 P CA 0.058 63.178 63.100 0.033 0.000 0.775 88 P CB 0.770 32.485 31.700 0.025 0.000 0.854 89 D N -0.779 119.638 120.400 0.030 0.000 2.378 89 D HA -0.113 4.548 4.640 0.035 0.000 0.227 89 D C 1.080 177.395 176.300 0.026 0.000 1.012 89 D CA 0.848 54.864 54.000 0.028 0.000 0.905 89 D CB -0.976 39.838 40.800 0.023 0.000 0.895 89 D HN 0.350 nan 8.370 nan 0.000 0.532 90 T N -3.862 110.708 114.554 0.026 0.000 3.081 90 T HA 0.019 4.389 4.350 0.035 0.000 0.255 90 T C 0.830 175.546 174.700 0.027 0.000 1.113 90 T CA -0.373 61.741 62.100 0.024 0.000 1.082 90 T CB -0.191 68.689 68.868 0.021 0.000 0.939 90 T HN -0.043 nan 8.240 nan 0.000 0.506 91 N N 2.103 120.824 118.700 0.035 0.000 2.463 91 N HA 0.284 5.044 4.740 0.035 0.000 0.270 91 N C 1.294 176.832 175.510 0.046 0.000 1.205 91 N CA 0.362 53.442 53.050 0.050 0.000 0.974 91 N CB 1.586 40.124 38.487 0.085 0.000 1.197 91 N HN 0.443 nan 8.380 nan 0.000 0.504 92 T N -2.691 111.888 114.554 0.042 0.000 2.985 92 T HA 0.344 4.715 4.350 0.035 0.000 0.254 92 T C 0.635 175.331 174.700 -0.007 0.000 1.021 92 T CA 0.100 62.209 62.100 0.015 0.000 0.957 92 T CB 0.025 68.895 68.868 0.003 0.000 1.047 92 T HN 0.238 nan 8.240 nan 0.000 0.511 93 L N 1.131 122.339 121.223 -0.026 0.000 2.303 93 L HA 0.703 5.064 4.340 0.035 0.000 0.266 93 L C -0.561 176.124 176.870 -0.308 0.000 1.011 93 L CA -1.677 53.064 54.840 -0.164 0.000 0.818 93 L CB 1.891 43.797 42.059 -0.254 0.000 1.326 93 L HN 0.082 nan 8.230 nan 0.000 0.435 94 L N 0.658 121.707 121.223 -0.290 0.000 2.371 94 L HA 0.439 4.800 4.340 0.035 0.000 0.272 94 L C -0.655 175.941 176.870 -0.457 0.000 1.124 94 L CA 0.517 55.217 54.840 -0.234 0.000 0.816 94 L CB 0.297 42.280 42.059 -0.127 0.000 1.129 94 L HN 0.434 nan 8.230 nan 0.000 0.448 95 H N 2.753 121.829 119.070 0.010 0.000 2.977 95 H HA 0.603 5.179 4.556 0.034 0.000 0.350 95 H C -1.022 174.309 175.328 0.006 0.000 1.238 95 H CA -0.771 55.275 56.048 -0.003 0.000 1.124 95 H CB 1.965 31.724 29.762 -0.006 0.000 1.866 95 H HN 0.822 nan 8.280 nan 0.000 0.550 96 N N 0.259 119.060 118.700 0.168 0.000 3.308 96 N HA 0.353 5.114 4.740 0.035 0.000 0.276 96 N C -1.622 173.993 175.510 0.175 0.000 1.533 96 N CA -0.688 52.439 53.050 0.128 0.000 0.878 96 N CB 1.834 40.352 38.487 0.051 0.000 1.566 96 N HN 0.628 nan 8.380 nan 0.000 0.546 97 I N -0.444 120.174 120.570 0.079 0.000 2.607 97 I HA 0.371 4.562 4.170 0.035 0.000 0.290 97 I C -1.804 174.206 176.117 -0.178 0.000 1.129 97 I CA -0.458 60.814 61.300 -0.046 0.000 1.042 97 I CB 1.781 39.657 38.000 -0.208 0.000 1.242 97 I HN 0.600 nan 8.210 nan 0.000 0.421 98 D N 7.275 127.476 120.400 -0.331 0.000 2.440 98 D HA 0.305 4.965 4.640 0.035 0.000 0.239 98 D C -1.525 174.534 176.300 -0.402 0.000 1.084 98 D CA -0.105 53.700 54.000 -0.325 0.000 0.843 98 D CB 0.828 41.374 40.800 -0.423 0.000 1.097 98 D HN 0.183 nan 8.370 nan 0.000 0.531 99 F N 2.828 122.628 119.950 -0.251 0.000 2.404 99 F HA 0.247 4.794 4.527 0.033 0.000 0.358 99 F C 1.883 177.587 175.800 -0.159 0.000 1.120 99 F CA -0.424 57.417 58.000 -0.266 0.000 1.144 99 F CB 1.114 39.759 39.000 -0.592 0.000 1.133 99 F HN 0.524 nan 8.300 nan 0.000 0.495 100 H N 1.966 121.054 119.070 0.030 0.000 2.545 100 H HA -0.068 4.507 4.556 0.033 0.000 0.282 100 H C 1.813 177.046 175.328 -0.158 0.000 1.020 100 H CA 0.556 56.639 56.048 0.058 0.000 1.243 100 H CB 0.516 30.432 29.762 0.257 0.000 1.377 100 H HN 0.744 nan 8.280 nan 0.000 0.581 101 A N 0.923 123.546 122.820 -0.329 0.000 2.123 101 A HA 0.291 4.631 4.320 0.035 0.000 0.214 101 A C 1.375 178.578 177.584 -0.634 0.000 1.152 101 A CA 0.472 51.886 52.037 -1.038 0.000 0.728 101 A CB 0.042 18.549 19.000 -0.822 0.000 0.814 101 A HN 0.301 nan 8.150 nan 0.000 0.464 102 A N -0.686 121.752 122.820 -0.637 0.000 2.264 102 A HA 0.604 4.944 4.320 0.035 0.000 0.304 102 A C -0.005 177.411 177.584 -0.281 0.000 1.100 102 A CA -0.145 51.507 52.037 -0.641 0.000 0.839 102 A CB 0.347 18.653 19.000 -1.158 0.000 1.121 102 A HN 0.153 nan 8.150 nan 0.000 0.496 103 T N 0.751 115.207 114.554 -0.163 0.000 2.772 103 T HA 0.662 5.033 4.350 0.035 0.000 0.288 103 T C 0.129 174.798 174.700 -0.052 0.000 0.994 103 T CA 0.630 62.682 62.100 -0.080 0.000 0.951 103 T CB 0.806 69.651 68.868 -0.038 0.000 0.933 103 T HN 2.154 nan 8.240 nan 0.000 0.447 104 G N 2.020 110.793 108.800 -0.044 0.000 2.587 104 G HA2 0.401 4.381 3.960 0.035 0.000 0.686 104 G HA3 0.401 4.381 3.960 0.035 0.000 0.686 104 G C 0.183 175.069 174.900 -0.024 0.000 1.236 104 G CA -0.359 44.727 45.100 -0.023 0.000 0.820 104 G HN 1.749 nan 8.290 nan 0.000 0.645 105 A N -0.294 122.521 122.820 -0.009 0.000 2.596 105 A HA 0.169 4.510 4.320 0.035 0.000 0.300 105 A C 1.513 179.092 177.584 -0.009 0.000 1.495 105 A CA 1.411 53.446 52.037 -0.003 0.000 0.769 105 A CB -1.360 17.643 19.000 0.005 0.000 1.047 105 A HN 2.669 nan 8.150 nan 0.000 0.436 106 L N -3.297 117.919 121.223 -0.011 0.000 3.634 106 L HA -0.196 4.165 4.340 0.035 0.000 0.423 106 L C 1.766 178.621 176.870 -0.025 0.000 1.253 106 L CA 2.103 56.938 54.840 -0.008 0.000 0.885 106 L CB -2.228 39.832 42.059 0.002 0.000 1.789 106 L HN 2.401 nan 8.230 nan 0.000 0.904 107 G N -1.707 107.065 108.800 -0.046 0.000 2.168 107 G HA2 0.073 4.054 3.960 0.035 0.000 0.263 107 G HA3 0.073 4.054 3.960 0.035 0.000 0.263 107 G C 1.613 176.470 174.900 -0.071 0.000 0.977 107 G CA 1.005 46.056 45.100 -0.081 0.000 0.659 107 G HN 2.077 nan 8.290 nan 0.000 0.533 108 G N -1.921 106.858 108.800 -0.035 0.000 2.211 108 G HA2 0.136 4.117 3.960 0.035 0.000 0.201 108 G HA3 0.136 4.117 3.960 0.035 0.000 0.201 108 G C 1.917 176.828 174.900 0.017 0.000 0.997 108 G CA 1.046 46.153 45.100 0.012 0.000 0.652 108 G HN 1.826 nan 8.290 nan 0.000 0.500 109 G N 0.989 109.782 108.800 -0.011 0.000 2.442 109 G HA2 0.181 4.162 3.960 0.035 0.000 0.219 109 G HA3 0.181 4.162 3.960 0.035 0.000 0.219 109 G C 1.868 176.772 174.900 0.007 0.000 1.141 109 G CA 2.453 47.548 45.100 -0.009 0.000 0.763 109 G HN 1.599 nan 8.290 nan 0.000 0.554 110 A N -0.470 122.355 122.820 0.008 0.000 2.119 110 A HA 0.335 4.675 4.320 0.035 0.000 0.216 110 A C 1.903 179.497 177.584 0.018 0.000 1.152 110 A CA 0.771 52.814 52.037 0.011 0.000 0.708 110 A CB -0.030 18.975 19.000 0.009 0.000 0.805 110 A HN 0.290 nan 8.150 nan 0.000 0.460 111 L N -0.655 120.584 121.223 0.026 0.000 2.693 111 L HA 0.125 4.486 4.340 0.035 0.000 0.235 111 L C 1.532 178.428 176.870 0.045 0.000 1.127 111 L CA 1.643 56.503 54.840 0.035 0.000 0.914 111 L CB 0.173 42.257 42.059 0.041 0.000 1.193 111 L HN 0.464 nan 8.230 nan 0.000 0.502 112 T N -4.639 109.943 114.554 0.047 0.000 3.296 112 T HA 0.243 4.613 4.350 0.035 0.000 0.285 112 T C 0.551 175.286 174.700 0.059 0.000 1.014 112 T CA -0.371 61.767 62.100 0.062 0.000 0.920 112 T CB -0.184 68.733 68.868 0.080 0.000 1.143 112 T HN 0.043 nan 8.240 nan 0.000 0.522 113 Q N 2.241 122.065 119.800 0.040 0.000 2.286 113 Q HA 0.429 4.789 4.340 0.035 0.000 0.265 113 Q C -0.289 175.734 176.000 0.037 0.000 1.080 113 Q CA -0.359 55.462 55.803 0.030 0.000 0.906 113 Q CB 0.809 29.553 28.738 0.010 0.000 1.227 113 Q HN 0.585 nan 8.270 nan 0.000 0.409 114 V N 0.688 120.635 119.914 0.054 0.000 2.487 114 V HA 0.529 4.670 4.120 0.035 0.000 0.298 114 V C -0.300 175.826 176.094 0.053 0.000 1.028 114 V CA -1.160 61.174 62.300 0.057 0.000 0.860 114 V CB 1.758 33.628 31.823 0.078 0.000 0.991 114 V HN 0.581 nan 8.190 nan 0.000 0.427 115 N N 3.730 122.450 118.700 0.034 0.000 2.463 115 N HA 0.480 5.241 4.740 0.035 0.000 0.270 115 N C -2.742 172.794 175.510 0.043 0.000 1.205 115 N CA -1.404 51.660 53.050 0.023 0.000 0.974 115 N CB 1.323 39.816 38.487 0.010 0.000 1.197 115 N HN 0.457 nan 8.380 nan 0.000 0.504 116 P HA 0.047 nan 4.420 nan 0.000 0.262 116 P C 0.605 177.927 177.300 0.037 0.000 1.182 116 P CA 0.765 63.895 63.100 0.049 0.000 0.761 116 P CB 0.227 31.951 31.700 0.039 0.000 0.795 117 G N 1.381 110.204 108.800 0.038 0.000 2.157 117 G HA2 -0.193 3.787 3.960 0.035 0.000 0.239 117 G HA3 -0.193 3.787 3.960 0.035 0.000 0.239 117 G C -0.075 174.844 174.900 0.031 0.000 0.982 117 G CA -0.302 44.816 45.100 0.031 0.000 0.650 117 G HN 0.543 nan 8.290 nan 0.000 0.527 118 E N -0.019 120.204 120.200 0.039 0.000 2.281 118 E HA 0.644 5.015 4.350 0.035 0.000 0.262 118 E C -0.053 176.575 176.600 0.047 0.000 0.933 118 E CA -0.551 55.872 56.400 0.039 0.000 0.809 118 E CB 1.600 31.322 29.700 0.038 0.000 1.242 118 E HN 0.573 nan 8.360 nan 0.000 0.418 119 E N -0.139 120.087 120.200 0.044 0.000 2.433 119 E HA 0.644 5.015 4.350 0.035 0.000 0.278 119 E C -1.273 175.356 176.600 0.048 0.000 0.976 119 E CA -0.778 55.652 56.400 0.050 0.000 0.793 119 E CB 2.490 32.217 29.700 0.045 0.000 1.311 119 E HN 0.354 nan 8.360 nan 0.000 0.460 120 T N -0.321 114.267 114.554 0.056 0.000 2.769 120 T HA 0.512 4.883 4.350 0.035 0.000 0.306 120 T C -1.597 173.139 174.700 0.059 0.000 1.400 120 T CA -0.405 61.727 62.100 0.053 0.000 1.007 120 T CB 2.097 71.000 68.868 0.058 0.000 1.392 120 T HN 0.484 nan 8.240 nan 0.000 0.500 121 T N 2.668 117.255 114.554 0.054 0.000 2.937 121 T HA 0.635 5.006 4.350 0.035 0.000 0.297 121 T C -1.308 173.429 174.700 0.062 0.000 0.991 121 T CA -0.443 61.691 62.100 0.056 0.000 0.990 121 T CB 1.131 70.021 68.868 0.036 0.000 0.991 121 T HN 0.586 nan 8.240 nan 0.000 0.440 122 L N 3.176 124.451 121.223 0.086 0.000 2.334 122 L HA 0.825 5.186 4.340 0.035 0.000 0.276 122 L C -0.387 176.541 176.870 0.096 0.000 1.014 122 L CA -0.617 54.286 54.840 0.105 0.000 0.815 122 L CB 1.518 43.668 42.059 0.152 0.000 1.268 122 L HN 0.604 nan 8.230 nan 0.000 0.428 123 R N 4.000 124.559 120.500 0.098 0.000 2.628 123 R HA 0.691 5.051 4.340 0.035 0.000 0.288 123 R C -1.935 174.459 176.300 0.157 0.000 0.980 123 R CA -0.557 55.579 56.100 0.060 0.000 0.891 123 R CB 1.403 31.718 30.300 0.025 0.000 1.188 123 R HN 0.663 nan 8.270 nan 0.000 0.450 124 F N 0.522 120.457 119.950 -0.025 0.000 2.631 124 F HA 0.493 5.041 4.527 0.034 0.000 0.308 124 F C -1.495 174.258 175.800 -0.079 0.000 1.097 124 F CA -1.202 56.767 58.000 -0.051 0.000 0.952 124 F CB 1.438 40.349 39.000 -0.147 0.000 1.307 124 F HN 0.334 nan 8.300 nan 0.000 0.450 125 K N 2.301 122.718 120.400 0.029 0.000 2.258 125 K HA 0.692 5.032 4.320 0.035 0.000 0.284 125 K C -0.365 176.161 176.600 -0.123 0.000 1.051 125 K CA -0.549 55.554 56.287 -0.306 0.000 0.923 125 K CB 1.267 33.570 32.500 -0.329 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.923 126.587 122.820 -0.261 0.000 2.990 126 A HA 0.059 4.400 4.320 0.035 0.000 0.282 126 A C 1.055 178.584 177.584 -0.093 0.000 1.688 126 A CA -0.256 51.718 52.037 -0.106 0.000 1.391 126 A CB -0.679 18.234 19.000 -0.144 0.000 1.112 126 A HN 0.925 nan 8.150 nan 0.000 0.588 127 T N -1.283 113.232 114.554 -0.064 0.000 3.055 127 T HA 0.094 4.464 4.350 0.035 0.000 0.265 127 T C 0.623 175.328 174.700 0.009 0.000 1.111 127 T CA 0.845 62.919 62.100 -0.042 0.000 1.118 127 T CB -0.182 68.667 68.868 -0.033 0.000 0.909 127 T HN 0.503 nan 8.240 nan 0.000 0.501 128 K N 2.434 122.855 120.400 0.034 0.000 2.376 128 K HA 0.474 4.815 4.320 0.035 0.000 0.257 128 K C -3.041 173.700 176.600 0.235 0.000 0.939 128 K CA -2.486 53.882 56.287 0.135 0.000 0.809 128 K CB 2.267 34.891 32.500 0.206 0.000 1.121 128 K HN 0.071 nan 8.250 nan 0.000 0.425 129 P HA 0.335 nan 4.420 nan 0.000 0.278 129 P C -0.165 177.138 177.300 0.006 0.000 1.238 129 P CA -0.015 63.196 63.100 0.185 0.000 0.794 129 P CB 1.449 33.261 31.700 0.186 0.000 0.955 130 G N 0.375 109.057 108.800 -0.198 0.000 0.000 130 G HA2 0.281 4.262 3.960 0.035 0.000 0.000 130 G HA3 0.281 4.262 3.960 0.035 0.000 0.000 130 G C -1.221 173.265 174.900 -0.690 0.000 0.000 130 G CA -0.366 44.072 45.100 -1.103 0.000 0.000 130 G HN 0.497 nan 8.290 nan 0.000 0.000 131 V N -1.877 117.533 119.914 -0.841 0.000 2.472 131 V HA 0.911 5.052 4.120 0.035 0.000 0.290 131 V C -0.390 175.441 176.094 -0.437 0.000 1.037 131 V CA -0.922 61.168 62.300 -0.350 0.000 0.908 131 V CB 0.819 32.514 31.823 -0.214 0.000 0.985 131 V HN 0.773 nan 8.190 nan 0.000 0.454 132 F N 1.768 121.687 119.950 -0.051 0.000 2.603 132 F HA 0.730 5.285 4.527 0.047 0.000 0.317 132 F C 0.099 175.897 175.800 -0.004 0.000 1.066 132 F CA -1.068 56.949 58.000 0.028 0.000 0.941 132 F CB 2.158 41.216 39.000 0.098 0.000 1.291 132 F HN 0.361 nan 8.300 nan 0.000 0.472 133 V N 1.928 121.943 119.914 0.168 0.000 2.644 133 V HA 0.321 4.462 4.120 0.035 0.000 0.295 133 V C -1.019 174.950 176.094 -0.208 0.000 1.053 133 V CA -0.555 61.678 62.300 -0.112 0.000 0.987 133 V CB 1.245 32.946 31.823 -0.203 0.000 1.006 133 V HN 0.626 nan 8.190 nan 0.000 0.472 134 Y N 2.811 122.961 120.300 -0.251 0.000 2.462 134 Y HA 0.884 5.455 4.550 0.036 0.000 0.346 134 Y C -0.603 175.128 175.900 -0.282 0.000 0.976 134 Y CA -1.522 56.295 58.100 -0.473 0.000 1.044 134 Y CB 1.252 39.208 38.460 -0.839 0.000 1.230 134 Y HN 0.871 nan 8.280 nan 0.000 0.455 135 H N 0.363 119.401 119.070 -0.054 0.000 3.042 135 H HA 0.516 5.093 4.556 0.034 0.000 0.346 135 H C -1.429 174.030 175.328 0.218 0.000 1.294 135 H CA -1.488 54.639 56.048 0.133 0.000 1.141 135 H CB 0.817 30.593 29.762 0.023 0.000 1.872 135 H HN 1.119 nan 8.280 nan 0.000 0.541 136 C N 1.872 121.447 119.300 0.459 0.000 2.652 136 C HA 0.752 5.233 4.460 0.035 0.000 0.412 136 C C 0.730 175.877 174.990 0.262 0.000 1.294 136 C CA 0.679 59.881 59.018 0.306 0.000 2.127 136 C CB -1.067 26.817 27.740 0.240 0.000 2.691 136 C HN 0.986 nan 8.230 nan 0.000 0.615 137 A N 6.606 129.488 122.820 0.103 0.000 3.422 137 A HA 0.514 4.855 4.320 0.035 0.000 0.271 137 A C -2.930 174.645 177.584 -0.015 0.000 1.104 137 A CA -0.639 51.455 52.037 0.094 0.000 0.899 137 A CB 0.237 19.311 19.000 0.123 0.000 1.309 137 A HN 0.738 nan 8.150 nan 0.000 0.580 138 P HA 0.355 nan 4.420 nan 0.000 0.286 138 P C -0.136 177.112 177.300 -0.087 0.000 1.269 138 P CA -0.119 62.883 63.100 -0.164 0.000 0.787 138 P CB 0.995 32.472 31.700 -0.372 0.000 0.920 139 E N 2.768 122.943 120.200 -0.042 0.000 2.694 139 E HA 0.177 4.548 4.350 0.035 0.000 0.250 139 E C 1.420 178.018 176.600 -0.003 0.000 0.963 139 E CA 1.906 58.300 56.400 -0.010 0.000 0.949 139 E CB -0.822 28.874 29.700 -0.007 0.000 0.911 139 E HN 0.775 nan 8.360 nan 0.000 0.500 140 G N 3.805 112.621 108.800 0.027 0.000 2.258 140 G HA2 -0.276 3.705 3.960 0.035 0.000 0.233 140 G HA3 -0.276 3.705 3.960 0.035 0.000 0.233 140 G C 0.532 175.496 174.900 0.107 0.000 1.006 140 G CA 0.396 45.526 45.100 0.051 0.000 0.620 140 G HN 0.729 nan 8.290 nan 0.000 0.511 141 M N -0.240 119.428 119.600 0.113 0.000 3.637 141 M HA 0.619 5.120 4.480 0.035 0.000 0.452 141 M C 0.955 177.410 176.300 0.259 0.000 1.718 141 M CA -0.509 54.955 55.300 0.274 0.000 0.690 141 M CB 0.642 33.488 32.600 0.410 0.000 1.448 141 M HN -0.073 nan 8.290 nan 0.000 0.524 142 V N 1.611 121.619 119.914 0.158 0.000 2.237 142 V HA -0.086 4.054 4.120 0.035 0.000 0.245 142 V C -0.253 175.962 176.094 0.201 0.000 1.046 142 V CA 2.129 64.518 62.300 0.147 0.000 1.007 142 V CB -1.728 30.170 31.823 0.124 0.000 0.638 142 V HN 0.423 nan 8.190 nan 0.000 0.445 143 P HA -0.211 nan 4.420 nan 0.000 0.216 143 P C 1.440 178.899 177.300 0.265 0.000 1.150 143 P CA 1.764 64.958 63.100 0.156 0.000 0.837 143 P CB -0.198 31.554 31.700 0.086 0.000 0.786 144 W N 1.121 122.515 121.300 0.157 0.000 2.358 144 W HA -0.153 4.527 4.660 0.034 0.000 0.303 144 W C 2.476 179.109 176.519 0.189 0.000 1.208 144 W CA 1.512 58.969 57.345 0.187 0.000 1.274 144 W CB -1.331 28.298 29.460 0.282 0.000 1.138 144 W HN 0.112 nan 8.180 nan 0.000 0.515 145 H N -1.457 117.621 119.070 0.014 0.000 2.363 145 H HA -0.113 4.464 4.556 0.034 0.000 0.301 145 H C 2.208 177.511 175.328 -0.042 0.000 1.074 145 H CA 1.905 57.871 56.048 -0.137 0.000 1.354 145 H CB -0.387 29.353 29.762 -0.036 0.000 1.397 145 H HN -0.031 nan 8.280 nan 0.000 0.516 146 V N 0.984 120.999 119.914 0.168 0.000 2.295 146 V HA -0.208 3.932 4.120 0.035 0.000 0.246 146 V C 2.581 178.708 176.094 0.055 0.000 1.049 146 V CA 2.232 64.589 62.300 0.095 0.000 1.024 146 V CB -0.674 31.165 31.823 0.028 0.000 0.648 146 V HN 0.602 nan 8.190 nan 0.000 0.447 147 T N -3.535 111.080 114.554 0.102 0.000 3.215 147 T HA 0.020 4.391 4.350 0.035 0.000 0.254 147 T C 1.388 176.209 174.700 0.201 0.000 1.149 147 T CA 0.941 63.128 62.100 0.146 0.000 1.042 147 T CB 0.049 69.090 68.868 0.290 0.000 0.966 147 T HN 0.295 nan 8.240 nan 0.000 0.534 148 S N 0.286 116.050 115.700 0.106 0.000 2.540 148 S HA 0.497 4.988 4.470 0.035 0.000 0.218 148 S C 1.631 176.321 174.600 0.151 0.000 0.977 148 S CA 0.106 58.374 58.200 0.114 0.000 0.918 148 S CB 0.076 63.142 63.200 -0.224 0.000 0.806 148 S HN 0.923 nan 8.310 nan 0.000 0.496 149 G N 1.445 110.291 108.800 0.078 0.000 2.163 149 G HA2 -0.228 3.753 3.960 0.035 0.000 0.213 149 G HA3 -0.228 3.753 3.960 0.035 0.000 0.213 149 G C 0.206 175.114 174.900 0.014 0.000 0.991 149 G CA -0.061 45.062 45.100 0.038 0.000 0.653 149 G HN 0.450 nan 8.290 nan 0.000 0.518 150 M N 1.872 121.468 119.600 -0.007 0.000 3.586 150 M HA 0.415 4.916 4.480 0.035 0.000 0.225 150 M C 0.287 176.748 176.300 0.269 0.000 1.428 150 M CA 0.199 55.492 55.300 -0.011 0.000 1.613 150 M CB -0.620 31.883 32.600 -0.162 0.000 1.063 150 M HN 0.574 nan 8.290 nan 0.000 0.593 151 N N -0.216 118.653 118.700 0.281 0.000 2.823 151 N HA 0.881 5.642 4.740 0.035 0.000 0.251 151 N C -0.761 174.676 175.510 -0.123 0.000 1.392 151 N CA -0.949 52.193 53.050 0.154 0.000 0.864 151 N CB 1.347 39.859 38.487 0.042 0.000 1.481 151 N HN 0.167 nan 8.380 nan 0.000 0.508 152 G N -0.900 107.441 108.800 -0.766 0.000 2.772 152 G HA2 0.879 4.860 3.960 0.035 0.000 0.284 152 G HA3 0.879 4.860 3.960 0.035 0.000 0.284 152 G C -1.815 172.491 174.900 -0.990 0.000 1.217 152 G CA -0.312 44.229 45.100 -0.931 0.000 0.831 152 G HN 1.053 nan 8.290 nan 0.000 0.523 153 A N -1.009 121.322 122.820 -0.815 0.000 2.606 153 A HA 0.781 5.122 4.320 0.035 0.000 0.293 153 A C -1.724 175.821 177.584 -0.065 0.000 1.082 153 A CA -0.413 51.398 52.037 -0.376 0.000 0.685 153 A CB 1.590 20.357 19.000 -0.388 0.000 1.284 153 A HN 1.621 nan 8.150 nan 0.000 0.408 154 I N 1.004 121.643 120.570 0.115 0.000 2.582 154 I HA 0.707 4.898 4.170 0.035 0.000 0.292 154 I C -0.883 175.300 176.117 0.111 0.000 1.066 154 I CA -0.986 60.400 61.300 0.142 0.000 1.053 154 I CB 1.656 39.828 38.000 0.288 0.000 1.241 154 I HN 0.840 nan 8.210 nan 0.000 0.421 155 M N 8.064 127.676 119.600 0.020 0.000 2.149 155 M HA 0.496 4.997 4.480 0.035 0.000 0.342 155 M C -1.800 174.534 176.300 0.057 0.000 1.068 155 M CA -0.616 54.705 55.300 0.035 0.000 0.991 155 M CB 1.411 33.980 32.600 -0.052 0.000 1.596 155 M HN 0.426 nan 8.290 nan 0.000 0.439 156 V N 7.107 127.110 119.914 0.148 0.000 2.277 156 V HA 0.334 4.474 4.120 0.035 0.000 0.269 156 V C -0.109 176.078 176.094 0.156 0.000 1.036 156 V CA -0.573 61.799 62.300 0.120 0.000 0.821 156 V CB 0.764 32.697 31.823 0.184 0.000 1.052 156 V HN 0.826 nan 8.190 nan 0.000 0.462 157 L N 7.257 128.491 121.223 0.019 0.000 2.371 157 L HA 0.384 4.745 4.340 0.035 0.000 0.272 157 L C -2.071 174.867 176.870 0.114 0.000 1.124 157 L CA -1.623 53.238 54.840 0.035 0.000 0.816 157 L CB 1.254 43.216 42.059 -0.162 0.000 1.129 157 L HN 0.365 nan 8.230 nan 0.000 0.448 158 P HA 0.075 nan 4.420 nan 0.000 0.269 158 P C 0.030 177.432 177.300 0.169 0.000 1.215 158 P CA -0.177 62.991 63.100 0.114 0.000 0.780 158 P CB 0.480 32.209 31.700 0.048 0.000 0.898 159 R N 1.524 122.102 120.500 0.130 0.000 2.241 159 R HA -0.098 4.263 4.340 0.035 0.000 0.224 159 R C 0.501 176.815 176.300 0.023 0.000 1.101 159 R CA 1.371 57.522 56.100 0.085 0.000 0.995 159 R CB -0.400 29.907 30.300 0.012 0.000 0.870 159 R HN 0.626 nan 8.270 nan 0.000 0.463 160 D N -0.665 119.749 120.400 0.022 0.000 2.525 160 D HA 0.168 4.829 4.640 0.035 0.000 0.229 160 D C 0.713 177.000 176.300 -0.022 0.000 1.202 160 D CA 0.186 54.180 54.000 -0.011 0.000 0.828 160 D CB 0.096 40.884 40.800 -0.019 0.000 1.008 160 D HN 0.167 nan 8.370 nan 0.000 0.493 161 G N 0.402 109.203 108.800 0.003 0.000 2.796 161 G HA2 -0.216 3.764 3.960 0.035 0.000 0.226 161 G HA3 -0.216 3.764 3.960 0.035 0.000 0.226 161 G C -0.468 174.346 174.900 -0.143 0.000 1.381 161 G CA -0.390 44.678 45.100 -0.053 0.000 0.867 161 G HN 0.333 nan 8.290 nan 0.000 0.552 162 L N 0.366 121.456 121.223 -0.222 0.000 2.436 162 L HA 0.570 4.931 4.340 0.035 0.000 0.265 162 L C 0.627 177.374 176.870 -0.204 0.000 1.168 162 L CA -0.387 54.254 54.840 -0.331 0.000 0.815 162 L CB 0.787 42.595 42.059 -0.419 0.000 1.109 162 L HN 0.514 nan 8.230 nan 0.000 0.462 163 K N 0.712 121.029 120.400 -0.138 0.000 2.482 163 K HA 0.362 4.703 4.320 0.035 0.000 0.257 163 K C -1.194 175.361 176.600 -0.074 0.000 0.969 163 K CA -0.851 55.371 56.287 -0.107 0.000 0.842 163 K CB 2.113 34.582 32.500 -0.052 0.000 1.359 163 K HN 0.584 nan 8.250 nan 0.000 0.441 164 D N -0.164 120.116 120.400 -0.201 0.000 2.478 164 D HA -0.035 4.626 4.640 0.035 0.000 0.269 164 D C 1.014 177.278 176.300 -0.060 0.000 1.232 164 D CA -0.246 53.602 54.000 -0.255 0.000 1.059 164 D CB 0.401 40.977 40.800 -0.373 0.000 1.104 164 D HN 0.523 nan 8.370 nan 0.000 0.566 165 E N 0.146 120.336 120.200 -0.016 0.000 2.267 165 E HA -0.263 4.108 4.350 0.035 0.000 0.197 165 E C 0.521 177.123 176.600 0.004 0.000 0.998 165 E CA 1.184 57.586 56.400 0.003 0.000 0.830 165 E CB -0.315 29.387 29.700 0.003 0.000 0.751 165 E HN 0.576 nan 8.360 nan 0.000 0.491 166 K N -0.230 120.167 120.400 -0.005 0.000 2.399 166 K HA 0.249 4.590 4.320 0.035 0.000 0.204 166 K C 0.757 177.349 176.600 -0.014 0.000 1.023 166 K CA 0.332 56.615 56.287 -0.007 0.000 1.127 166 K CB 0.780 33.276 32.500 -0.007 0.000 0.856 166 K HN 0.261 nan 8.250 nan 0.000 0.514 167 G N 1.723 110.513 108.800 -0.017 0.000 2.159 167 G HA2 -0.309 3.671 3.960 0.035 0.000 0.256 167 G HA3 -0.309 3.671 3.960 0.035 0.000 0.256 167 G C -0.081 174.794 174.900 -0.042 0.000 0.977 167 G CA 0.034 45.123 45.100 -0.019 0.000 0.652 167 G HN 0.364 nan 8.290 nan 0.000 0.531 168 Q N 0.593 120.355 119.800 -0.063 0.000 2.259 168 Q HA 0.512 4.873 4.340 0.035 0.000 0.246 168 Q C -2.229 173.698 176.000 -0.122 0.000 0.920 168 Q CA -1.796 53.959 55.803 -0.080 0.000 0.895 168 Q CB 1.318 30.011 28.738 -0.076 0.000 1.220 168 Q HN 0.176 nan 8.270 nan 0.000 0.439 169 P HA -0.004 nan 4.420 nan 0.000 0.268 169 P C -1.157 176.027 177.300 -0.193 0.000 1.204 169 P CA 0.456 63.477 63.100 -0.132 0.000 0.768 169 P CB 0.420 32.065 31.700 -0.093 0.000 0.842 170 L N 3.452 124.530 121.223 -0.242 0.000 2.343 170 L HA 0.408 4.769 4.340 0.035 0.000 0.278 170 L C -0.071 176.710 176.870 -0.149 0.000 0.996 170 L CA -0.162 54.462 54.840 -0.360 0.000 0.831 170 L CB 1.738 43.399 42.059 -0.663 0.000 1.232 170 L HN 0.260 nan 8.230 nan 0.000 0.413 171 T N 1.979 116.538 114.554 0.008 0.000 2.812 171 T HA 0.473 4.844 4.350 0.035 0.000 0.282 171 T C -0.760 174.102 174.700 0.270 0.000 0.990 171 T CA -0.431 61.687 62.100 0.028 0.000 0.960 171 T CB 0.787 69.624 68.868 -0.051 0.000 0.948 171 T HN 0.299 nan 8.240 nan 0.000 0.438 172 Y N 0.518 120.977 120.300 0.265 0.000 2.352 172 Y HA 0.594 5.165 4.550 0.035 0.000 0.326 172 Y C 0.583 176.498 175.900 0.025 0.000 1.166 172 Y CA -1.268 56.906 58.100 0.123 0.000 1.182 172 Y CB 0.695 39.193 38.460 0.063 0.000 1.216 172 Y HN 0.420 nan 8.280 nan 0.000 0.474 173 D N 1.047 121.536 120.400 0.149 0.000 2.277 173 D HA 0.070 4.730 4.640 0.035 0.000 0.209 173 D C -0.137 176.226 176.300 0.103 0.000 0.970 173 D CA 0.971 55.017 54.000 0.077 0.000 0.874 173 D CB 0.435 41.264 40.800 0.048 0.000 0.982 173 D HN 0.552 nan 8.370 nan 0.000 0.504 174 K N 0.231 120.704 120.400 0.121 0.000 2.477 174 K HA 0.598 4.939 4.320 0.035 0.000 0.255 174 K C -1.075 175.478 176.600 -0.078 0.000 0.952 174 K CA -0.665 55.617 56.287 -0.009 0.000 0.826 174 K CB 3.337 35.780 32.500 -0.095 0.000 1.331 174 K HN -0.115 nan 8.250 nan 0.000 0.437 175 I N 1.639 122.067 120.570 -0.238 0.000 2.619 175 I HA 0.440 4.631 4.170 0.035 0.000 0.292 175 I C -1.892 174.036 176.117 -0.315 0.000 1.100 175 I CA -0.700 60.436 61.300 -0.274 0.000 1.043 175 I CB 1.263 39.111 38.000 -0.254 0.000 1.239 175 I HN 0.564 nan 8.210 nan 0.000 0.420 176 Y N 6.182 126.483 120.300 0.003 0.000 2.512 176 Y HA 0.441 5.010 4.550 0.033 0.000 0.348 176 Y C -1.175 174.741 175.900 0.027 0.000 0.990 176 Y CA -0.645 57.440 58.100 -0.025 0.000 1.033 176 Y CB 1.818 40.213 38.460 -0.108 0.000 1.259 176 Y HN 0.427 nan 8.280 nan 0.000 0.461 177 Y N 2.474 122.797 120.300 0.038 0.000 2.345 177 Y HA 0.681 5.250 4.550 0.031 0.000 0.331 177 Y C -1.477 174.342 175.900 -0.135 0.000 0.959 177 Y CA -1.881 56.194 58.100 -0.042 0.000 1.204 177 Y CB 0.826 39.269 38.460 -0.028 0.000 1.135 177 Y HN 0.352 nan 8.280 nan 0.000 0.477 178 V N 6.340 126.029 119.914 -0.376 0.000 2.328 178 V HA 0.581 4.722 4.120 0.035 0.000 0.278 178 V C 0.428 175.987 176.094 -0.891 0.000 1.021 178 V CA -0.477 61.415 62.300 -0.681 0.000 0.838 178 V CB 1.220 32.637 31.823 -0.677 0.000 0.999 178 V HN 0.985 nan 8.190 nan 0.000 0.447 179 G N 3.458 111.725 108.800 -0.890 0.000 2.335 179 G HA2 0.548 4.529 3.960 0.035 0.000 0.314 179 G HA3 0.548 4.529 3.960 0.035 0.000 0.314 179 G C -0.574 174.128 174.900 -0.330 0.000 1.129 179 G CA -0.336 44.394 45.100 -0.617 0.000 0.912 179 G HN 0.708 nan 8.290 nan 0.000 0.443 180 E N 1.436 121.521 120.200 -0.191 0.000 2.197 180 E HA 0.420 4.791 4.350 0.035 0.000 0.281 180 E C -0.662 175.916 176.600 -0.037 0.000 0.995 180 E CA -0.638 55.801 56.400 0.065 0.000 0.808 180 E CB 1.194 31.069 29.700 0.292 0.000 1.093 180 E HN 0.370 nan 8.360 nan 0.000 0.394 181 Q N 3.700 123.427 119.800 -0.122 0.000 2.321 181 Q HA 0.206 4.567 4.340 0.035 0.000 0.270 181 Q C -1.770 173.963 176.000 -0.445 0.000 1.032 181 Q CA -0.830 54.766 55.803 -0.345 0.000 0.784 181 Q CB 1.304 29.696 28.738 -0.577 0.000 1.264 181 Q HN 0.543 nan 8.270 nan 0.000 0.448 182 D N 3.224 123.409 120.400 -0.358 0.000 2.249 182 D HA 0.320 4.981 4.640 0.035 0.000 0.246 182 D C -0.831 175.227 176.300 -0.405 0.000 1.114 182 D CA -0.166 53.646 54.000 -0.312 0.000 0.854 182 D CB 0.561 41.284 40.800 -0.130 0.000 1.132 182 D HN 0.236 nan 8.370 nan 0.000 0.461 183 F N 0.917 120.712 119.950 -0.258 0.000 2.522 183 F HA 0.343 4.893 4.527 0.038 0.000 0.324 183 F C -0.466 175.096 175.800 -0.396 0.000 1.077 183 F CA -1.070 56.828 58.000 -0.169 0.000 0.944 183 F CB 1.619 40.537 39.000 -0.136 0.000 1.175 183 F HN 0.195 nan 8.300 nan 0.000 0.468 184 Y N 1.853 122.336 120.300 0.305 0.000 2.748 184 Y HA 0.440 5.009 4.550 0.032 0.000 0.359 184 Y C -0.460 175.563 175.900 0.204 0.000 1.030 184 Y CA -1.024 57.209 58.100 0.221 0.000 1.169 184 Y CB 0.698 39.261 38.460 0.172 0.000 1.127 184 Y HN 0.145 nan 8.280 nan 0.000 0.644 185 V N 4.353 124.416 119.914 0.248 0.000 2.470 185 V HA 0.173 4.314 4.120 0.035 0.000 0.276 185 V C -2.011 174.290 176.094 0.345 0.000 1.040 185 V CA -1.920 60.502 62.300 0.203 0.000 1.008 185 V CB 0.462 32.223 31.823 -0.102 0.000 0.990 185 V HN 0.389 nan 8.190 nan 0.000 0.477 186 P HA 0.190 nan 4.420 nan 0.000 0.266 186 P C -0.414 177.064 177.300 0.296 0.000 1.195 186 P CA 0.111 63.388 63.100 0.294 0.000 0.768 186 P CB 0.530 32.423 31.700 0.322 0.000 0.838 187 K N 1.583 122.096 120.400 0.187 0.000 2.350 187 K HA 0.363 4.704 4.320 0.035 0.000 0.241 187 K C -0.227 176.393 176.600 0.033 0.000 0.994 187 K CA -0.839 55.496 56.287 0.080 0.000 0.839 187 K CB 1.390 33.886 32.500 -0.007 0.000 1.244 187 K HN 0.450 nan 8.250 nan 0.000 0.443 188 D N -0.304 120.087 120.400 -0.016 0.000 2.507 188 D HA 0.041 4.702 4.640 0.035 0.000 0.280 188 D C 0.709 176.993 176.300 -0.026 0.000 1.219 188 D CA -0.222 53.768 54.000 -0.016 0.000 1.085 188 D CB 0.361 41.143 40.800 -0.029 0.000 1.134 188 D HN 0.504 nan 8.370 nan 0.000 0.583 189 E N -0.913 119.273 120.200 -0.023 0.000 2.085 189 E HA -0.178 4.193 4.350 0.035 0.000 0.194 189 E C 1.874 178.453 176.600 -0.036 0.000 0.994 189 E CA 1.430 57.816 56.400 -0.024 0.000 0.801 189 E CB -0.247 29.442 29.700 -0.019 0.000 0.743 189 E HN 0.543 nan 8.360 nan 0.000 0.453 190 A N -0.298 122.494 122.820 -0.046 0.000 2.119 190 A HA 0.167 4.508 4.320 0.035 0.000 0.216 190 A C 1.739 179.273 177.584 -0.082 0.000 1.152 190 A CA 1.113 53.116 52.037 -0.056 0.000 0.708 190 A CB -0.009 18.959 19.000 -0.054 0.000 0.805 190 A HN 0.380 nan 8.150 nan 0.000 0.460 191 G N -1.150 107.588 108.800 -0.104 0.000 2.168 191 G HA2 -0.175 3.806 3.960 0.035 0.000 0.197 191 G HA3 -0.175 3.806 3.960 0.035 0.000 0.197 191 G C -0.236 174.488 174.900 -0.294 0.000 0.997 191 G CA -0.075 44.926 45.100 -0.164 0.000 0.658 191 G HN 0.431 nan 8.290 nan 0.000 0.513 192 N N 0.156 118.718 118.700 -0.231 0.000 2.530 192 N HA 0.457 5.218 4.740 0.035 0.000 0.277 192 N C -0.280 175.075 175.510 -0.259 0.000 1.168 192 N CA -0.100 52.786 53.050 -0.272 0.000 0.979 192 N CB 0.553 38.964 38.487 -0.127 0.000 1.141 192 N HN 0.125 nan 8.380 nan 0.000 0.459 193 Y N 0.867 121.172 120.300 0.008 0.000 2.346 193 Y HA 0.117 4.688 4.550 0.035 0.000 0.330 193 Y C 0.930 176.810 175.900 -0.034 0.000 1.178 193 Y CA 0.100 58.210 58.100 0.016 0.000 1.331 193 Y CB 0.474 38.957 38.460 0.038 0.000 1.253 193 Y HN 0.212 nan 8.280 nan 0.000 0.529 194 K N 1.924 122.396 120.400 0.121 0.000 2.144 194 K HA 0.390 4.731 4.320 0.035 0.000 0.270 194 K C -0.612 175.828 176.600 -0.267 0.000 1.005 194 K CA -0.812 55.403 56.287 -0.121 0.000 0.932 194 K CB 0.886 33.279 32.500 -0.178 0.000 1.021 194 K HN 0.374 nan 8.250 nan 0.000 0.462 195 K N 1.637 121.790 120.400 -0.412 0.000 2.207 195 K HA 0.414 4.754 4.320 0.035 0.000 0.255 195 K C -1.590 174.698 176.600 -0.520 0.000 0.941 195 K CA -0.458 55.641 56.287 -0.313 0.000 0.825 195 K CB 0.724 33.147 32.500 -0.128 0.000 1.119 195 K HN 0.380 nan 8.250 nan 0.000 0.430 196 Y N 0.444 120.838 120.300 0.156 0.000 2.570 196 Y HA 0.295 4.865 4.550 0.035 0.000 0.345 196 Y C 1.078 177.147 175.900 0.282 0.000 1.014 196 Y CA -0.767 57.441 58.100 0.180 0.000 1.063 196 Y CB 2.099 40.659 38.460 0.166 0.000 1.272 196 Y HN 0.694 nan 8.280 nan 0.000 0.477 197 E N -0.058 120.324 120.200 0.303 0.000 2.140 197 E HA 0.010 4.381 4.350 0.035 0.000 0.191 197 E C -0.065 176.574 176.600 0.065 0.000 0.973 197 E CA 0.767 57.290 56.400 0.205 0.000 0.829 197 E CB 0.538 30.307 29.700 0.115 0.000 0.781 197 E HN 0.543 nan 8.360 nan 0.000 0.466 198 T N -0.874 113.601 114.554 -0.132 0.000 2.906 198 T HA 0.237 4.608 4.350 0.035 0.000 0.295 198 T C -2.292 172.118 174.700 -0.483 0.000 1.075 198 T CA -2.141 59.755 62.100 -0.341 0.000 1.005 198 T CB 1.488 70.294 68.868 -0.102 0.000 1.136 198 T HN -0.241 nan 8.240 nan 0.000 0.498 199 P HA -0.012 nan 4.420 nan 0.000 0.215 199 P C 1.477 178.861 177.300 0.141 0.000 1.157 199 P CA 1.239 64.262 63.100 -0.129 0.000 0.874 199 P CB -0.110 31.544 31.700 -0.076 0.000 0.790 200 G N -0.122 108.739 108.800 0.101 0.000 2.432 200 G HA2 -0.283 3.698 3.960 0.035 0.000 0.219 200 G HA3 -0.283 3.698 3.960 0.035 0.000 0.219 200 G C 1.544 176.439 174.900 -0.007 0.000 1.135 200 G CA 0.494 45.650 45.100 0.094 0.000 0.767 200 G HN 0.324 nan 8.290 nan 0.000 0.550 201 E N 0.379 120.557 120.200 -0.037 0.000 2.338 201 E HA 0.047 4.417 4.350 0.035 0.000 0.197 201 E C 2.371 178.826 176.600 -0.241 0.000 1.007 201 E CA 0.697 57.079 56.400 -0.031 0.000 0.849 201 E CB -0.084 29.668 29.700 0.087 0.000 0.774 201 E HN 0.416 nan 8.360 nan 0.000 0.506 202 A N -0.284 122.266 122.820 -0.451 0.000 2.169 202 A HA -0.014 4.326 4.320 0.035 0.000 0.210 202 A C 1.593 178.899 177.584 -0.463 0.000 1.168 202 A CA -0.066 51.421 52.037 -0.917 0.000 0.813 202 A CB -0.382 18.108 19.000 -0.850 0.000 0.861 202 A HN 0.415 nan 8.150 nan 0.000 0.481 203 Y N 1.974 121.956 120.300 -0.530 0.000 2.002 203 Y HA -0.335 4.236 4.550 0.034 0.000 0.268 203 Y C 2.269 177.827 175.900 -0.570 0.000 1.177 203 Y CA 2.481 60.071 58.100 -0.850 0.000 1.111 203 Y CB -0.267 37.688 38.460 -0.842 0.000 0.952 203 Y HN 0.418 nan 8.280 nan 0.000 0.491 204 E N -0.187 119.690 120.200 -0.539 0.000 2.097 204 E HA -0.232 4.139 4.350 0.035 0.000 0.196 204 E C 1.908 178.283 176.600 -0.375 0.000 1.000 204 E CA 1.646 57.750 56.400 -0.494 0.000 0.804 204 E CB -0.555 29.008 29.700 -0.228 0.000 0.740 204 E HN 0.595 nan 8.360 nan 0.000 0.454 205 D N 0.585 120.832 120.400 -0.255 0.000 2.144 205 D HA -0.049 4.612 4.640 0.035 0.000 0.200 205 D C 1.901 178.124 176.300 -0.127 0.000 0.978 205 D CA 1.350 55.281 54.000 -0.115 0.000 0.833 205 D CB -0.236 40.587 40.800 0.038 0.000 0.961 205 D HN 0.164 nan 8.370 nan 0.000 0.470 206 A N 0.587 123.272 122.820 -0.225 0.000 1.883 206 A HA -0.164 4.177 4.320 0.035 0.000 0.217 206 A C 2.524 179.999 177.584 -0.180 0.000 1.186 206 A CA 1.420 53.378 52.037 -0.131 0.000 0.624 206 A CB -0.806 18.092 19.000 -0.170 0.000 0.822 206 A HN 0.152 nan 8.150 nan 0.000 0.444 207 V N 0.369 120.046 119.914 -0.394 0.000 2.343 207 V HA -0.281 3.859 4.120 0.035 0.000 0.247 207 V C 2.546 178.526 176.094 -0.190 0.000 1.051 207 V CA 2.390 64.492 62.300 -0.331 0.000 1.036 207 V CB -0.682 30.841 31.823 -0.499 0.000 0.654 207 V HN 0.686 nan 8.190 nan 0.000 0.451 208 K N 0.250 120.552 120.400 -0.163 0.000 2.097 208 K HA -0.146 4.195 4.320 0.035 0.000 0.205 208 K C 2.155 178.740 176.600 -0.025 0.000 1.050 208 K CA 1.470 57.707 56.287 -0.084 0.000 0.938 208 K CB -0.240 32.221 32.500 -0.064 0.000 0.718 208 K HN 0.440 nan 8.250 nan 0.000 0.442 209 A N 1.057 123.884 122.820 0.012 0.000 1.929 209 A HA -0.102 4.239 4.320 0.035 0.000 0.216 209 A C 2.086 179.721 177.584 0.086 0.000 1.176 209 A CA 1.231 53.330 52.037 0.103 0.000 0.628 209 A CB -0.348 18.766 19.000 0.190 0.000 0.816 209 A HN 0.301 nan 8.150 nan 0.000 0.444 210 M N -0.886 118.680 119.600 -0.057 0.000 2.132 210 M HA -0.131 4.369 4.480 0.035 0.000 0.263 210 M C 2.182 178.364 176.300 -0.197 0.000 1.065 210 M CA 1.313 56.426 55.300 -0.311 0.000 1.122 210 M CB -0.330 32.086 32.600 -0.307 0.000 1.365 210 M HN 0.338 nan 8.290 nan 0.000 0.411 211 R N -0.063 120.376 120.500 -0.101 0.000 2.249 211 R HA -0.112 4.249 4.340 0.035 0.000 0.230 211 R C 2.127 178.417 176.300 -0.017 0.000 1.121 211 R CA 1.726 57.789 56.100 -0.061 0.000 0.997 211 R CB -0.779 29.490 30.300 -0.051 0.000 0.867 211 R HN 0.534 nan 8.270 nan 0.000 0.465 212 T N -1.763 112.802 114.554 0.019 0.000 3.055 212 T HA -0.013 4.357 4.350 0.035 0.000 0.265 212 T C 1.045 175.794 174.700 0.082 0.000 1.111 212 T CA 0.215 62.350 62.100 0.058 0.000 1.118 212 T CB 0.054 68.980 68.868 0.096 0.000 0.909 212 T HN 0.099 nan 8.240 nan 0.000 0.501 213 L N 0.670 121.943 121.223 0.083 0.000 4.625 213 L HA -0.130 4.230 4.340 0.035 0.000 0.428 213 L C 0.081 177.104 176.870 0.254 0.000 1.129 213 L CA 1.128 56.044 54.840 0.127 0.000 0.978 213 L CB -2.856 39.245 42.059 0.069 0.000 2.043 213 L HN 0.497 nan 8.230 nan 0.000 0.847 214 T N 0.618 115.350 114.554 0.298 0.000 2.842 214 T HA 0.568 4.939 4.350 0.035 0.000 0.308 214 T C -2.225 172.577 174.700 0.169 0.000 1.041 214 T CA -1.198 61.026 62.100 0.206 0.000 0.964 214 T CB 1.903 70.842 68.868 0.117 0.000 0.972 214 T HN -0.107 nan 8.240 nan 0.000 0.460 215 P HA 0.183 nan 4.420 nan 0.000 0.272 215 P C 1.055 178.252 177.300 -0.172 0.000 1.223 215 P CA -0.367 62.433 63.100 -0.500 0.000 0.784 215 P CB 0.554 31.949 31.700 -0.508 0.000 0.923 216 T N -2.514 111.979 114.554 -0.101 0.000 3.040 216 T HA 0.117 4.488 4.350 0.035 0.000 0.252 216 T C 0.151 174.722 174.700 -0.214 0.000 1.064 216 T CA 0.617 62.717 62.100 -0.001 0.000 1.110 216 T CB -0.423 68.581 68.868 0.227 0.000 0.921 216 T HN 0.433 nan 8.240 nan 0.000 0.480 217 H N -0.495 118.520 119.070 -0.091 0.000 2.974 217 H HA 0.691 5.267 4.556 0.034 0.000 0.366 217 H C -1.295 173.981 175.328 -0.087 0.000 1.155 217 H CA -1.003 55.012 56.048 -0.056 0.000 1.186 217 H CB 1.691 31.461 29.762 0.014 0.000 1.799 217 H HN 0.132 nan 8.280 nan 0.000 0.541 218 I N 3.081 123.647 120.570 -0.007 0.000 2.497 218 I HA 0.393 4.583 4.170 0.035 0.000 0.284 218 I C -0.706 175.320 176.117 -0.150 0.000 1.060 218 I CA -0.967 60.267 61.300 -0.109 0.000 1.071 218 I CB 1.405 39.318 38.000 -0.145 0.000 1.216 218 I HN 0.365 nan 8.210 nan 0.000 0.442 219 V N 2.068 121.913 119.914 -0.115 0.000 3.074 219 V HA 0.646 4.787 4.120 0.035 0.000 0.314 219 V C -1.090 175.005 176.094 0.001 0.000 1.117 219 V CA -0.731 61.492 62.300 -0.129 0.000 1.014 219 V CB 2.523 34.355 31.823 0.014 0.000 1.057 219 V HN 0.324 nan 8.190 nan 0.000 0.438 220 F N 1.627 121.510 119.950 -0.112 0.000 2.421 220 F HA 0.569 5.115 4.527 0.033 0.000 0.337 220 F C 1.218 176.919 175.800 -0.164 0.000 1.105 220 F CA -0.915 56.990 58.000 -0.159 0.000 1.049 220 F CB 0.550 39.469 39.000 -0.136 0.000 1.139 220 F HN 0.939 nan 8.300 nan 0.000 0.479 221 N N 1.774 120.459 118.700 -0.024 0.000 2.727 221 N HA -0.234 4.526 4.740 0.035 0.000 0.249 221 N C 1.062 176.547 175.510 -0.041 0.000 1.048 221 N CA 0.696 53.691 53.050 -0.091 0.000 0.714 221 N CB -0.642 37.770 38.487 -0.125 0.000 0.959 221 N HN 1.151 nan 8.380 nan 0.000 0.544 222 G N -1.913 106.891 108.800 0.006 0.000 2.184 222 G HA2 -0.085 3.895 3.960 0.035 0.000 0.264 222 G HA3 -0.085 3.895 3.960 0.035 0.000 0.264 222 G C 0.028 174.971 174.900 0.073 0.000 0.975 222 G CA 0.888 46.033 45.100 0.074 0.000 0.642 222 G HN 1.404 nan 8.290 nan 0.000 0.536 223 A N -1.615 121.218 122.820 0.023 0.000 2.597 223 A HA 0.727 5.068 4.320 0.035 0.000 0.292 223 A C -0.287 177.277 177.584 -0.033 0.000 1.057 223 A CA 0.097 52.126 52.037 -0.013 0.000 0.674 223 A CB 0.963 19.930 19.000 -0.056 0.000 1.278 223 A HN 1.429 nan 8.150 nan 0.000 0.416 224 V N 1.574 121.469 119.914 -0.031 0.000 2.540 224 V HA 0.408 4.549 4.120 0.035 0.000 0.297 224 V C 1.640 177.695 176.094 -0.064 0.000 1.024 224 V CA 1.953 64.222 62.300 -0.052 0.000 1.105 224 V CB 0.393 32.207 31.823 -0.015 0.000 0.938 224 V HN 2.473 nan 8.190 nan 0.000 0.482 225 G N 4.147 112.891 108.800 -0.093 0.000 2.153 225 G HA2 -0.248 3.733 3.960 0.035 0.000 0.252 225 G HA3 -0.248 3.733 3.960 0.035 0.000 0.252 225 G C 0.951 175.808 174.900 -0.071 0.000 0.994 225 G CA 0.500 45.547 45.100 -0.089 0.000 0.698 225 G HN 1.356 nan 8.290 nan 0.000 0.521 226 A N -0.701 122.075 122.820 -0.074 0.000 2.019 226 A HA 0.359 4.700 4.320 0.035 0.000 0.219 226 A C 1.774 179.308 177.584 -0.083 0.000 1.164 226 A CA 1.491 53.469 52.037 -0.098 0.000 0.644 226 A CB -0.067 18.875 19.000 -0.096 0.000 0.805 226 A HN 0.908 nan 8.150 nan 0.000 0.449 227 L N 1.193 122.381 121.223 -0.058 0.000 3.096 227 L HA 0.226 4.587 4.340 0.035 0.000 0.247 227 L C 0.310 177.134 176.870 -0.077 0.000 1.321 227 L CA -0.105 54.693 54.840 -0.070 0.000 1.044 227 L CB -0.185 41.819 42.059 -0.092 0.000 1.434 227 L HN 0.455 nan 8.230 nan 0.000 0.533 228 T N -4.566 109.956 114.554 -0.054 0.000 2.831 228 T HA 0.796 5.166 4.350 0.035 0.000 0.287 228 T C 0.720 175.446 174.700 0.043 0.000 1.070 228 T CA 0.022 62.061 62.100 -0.101 0.000 1.010 228 T CB 2.324 71.026 68.868 -0.277 0.000 1.264 228 T HN 0.295 nan 8.240 nan 0.000 0.532 229 G N 1.131 109.982 108.800 0.085 0.000 2.622 229 G HA2 -0.317 3.664 3.960 0.035 0.000 0.307 229 G HA3 -0.317 3.664 3.960 0.035 0.000 0.307 229 G C 0.483 175.391 174.900 0.013 0.000 1.226 229 G CA 0.816 45.958 45.100 0.069 0.000 0.997 229 G HN 0.831 nan 8.290 nan 0.000 0.551 230 D N 0.714 121.067 120.400 -0.079 0.000 2.348 230 D HA 0.030 4.691 4.640 0.035 0.000 0.216 230 D C 1.631 177.725 176.300 -0.343 0.000 0.970 230 D CA 0.943 54.809 54.000 -0.224 0.000 0.889 230 D CB -0.202 40.402 40.800 -0.326 0.000 0.912 230 D HN 0.591 nan 8.370 nan 0.000 0.524 231 H N -0.578 118.494 119.070 0.004 0.000 2.505 231 H HA 0.414 4.991 4.556 0.034 0.000 0.286 231 H C 0.536 175.807 175.328 -0.095 0.000 1.072 231 H CA -0.267 55.766 56.048 -0.025 0.000 1.141 231 H CB 0.232 29.973 29.762 -0.034 0.000 1.550 231 H HN -0.032 nan 8.280 nan 0.000 0.547 232 A N 1.605 124.423 122.820 -0.003 0.000 2.483 232 A HA 0.249 4.590 4.320 0.035 0.000 0.238 232 A C 0.610 178.061 177.584 -0.222 0.000 1.070 232 A CA -0.335 51.665 52.037 -0.062 0.000 0.770 232 A CB 0.227 19.261 19.000 0.057 0.000 1.008 232 A HN 0.337 nan 8.150 nan 0.000 0.497 233 L N 1.489 122.406 121.223 -0.509 0.000 2.439 233 L HA 0.383 4.744 4.340 0.035 0.000 0.269 233 L C 0.963 177.570 176.870 -0.440 0.000 1.179 233 L CA -0.102 54.207 54.840 -0.885 0.000 0.828 233 L CB 0.752 41.704 42.059 -1.845 0.000 1.106 233 L HN 0.914 nan 8.230 nan 0.000 0.467 234 T N -0.244 114.230 114.554 -0.133 0.000 2.908 234 T HA 0.897 5.268 4.350 0.035 0.000 0.290 234 T C -0.512 174.314 174.700 0.209 0.000 1.034 234 T CA -0.618 61.532 62.100 0.083 0.000 1.010 234 T CB 2.442 71.371 68.868 0.102 0.000 1.068 234 T HN 0.845 nan 8.240 nan 0.000 0.481 235 A N 0.592 123.447 122.820 0.059 0.000 2.536 235 A HA 0.971 5.312 4.320 0.035 0.000 0.293 235 A C -1.271 176.261 177.584 -0.086 0.000 1.119 235 A CA -0.694 51.335 52.037 -0.013 0.000 0.654 235 A CB 0.801 19.694 19.000 -0.178 0.000 1.291 235 A HN 1.807 nan 8.150 nan 0.000 0.439 236 A N -0.485 122.309 122.820 -0.044 0.000 2.469 236 A HA 0.714 5.055 4.320 0.035 0.000 0.299 236 A C -0.520 177.086 177.584 0.037 0.000 1.098 236 A CA -0.497 51.538 52.037 -0.003 0.000 0.737 236 A CB 1.033 20.052 19.000 0.033 0.000 1.312 236 A HN 1.676 nan 8.150 nan 0.000 0.414 237 V N 1.413 121.367 119.914 0.066 0.000 2.617 237 V HA 0.383 4.524 4.120 0.035 0.000 0.304 237 V C 1.580 177.717 176.094 0.071 0.000 1.040 237 V CA 2.242 64.601 62.300 0.100 0.000 1.149 237 V CB 0.273 32.148 31.823 0.088 0.000 0.914 237 V HN 2.143 nan 8.190 nan 0.000 0.487 238 G N 3.684 112.521 108.800 0.062 0.000 2.232 238 G HA2 -0.189 3.792 3.960 0.035 0.000 0.226 238 G HA3 -0.189 3.792 3.960 0.035 0.000 0.226 238 G C 0.123 175.044 174.900 0.036 0.000 0.996 238 G CA 0.068 45.187 45.100 0.032 0.000 0.626 238 G HN 0.636 nan 8.290 nan 0.000 0.509 239 E N 0.744 120.985 120.200 0.068 0.000 2.313 239 E HA 0.473 4.844 4.350 0.035 0.000 0.276 239 E C 0.155 176.775 176.600 0.033 0.000 1.031 239 E CA -0.471 55.970 56.400 0.068 0.000 0.857 239 E CB 0.494 30.252 29.700 0.096 0.000 1.040 239 E HN 0.301 nan 8.360 nan 0.000 0.408 240 R N 1.566 122.049 120.500 -0.029 0.000 2.207 240 R HA 0.298 4.659 4.340 0.035 0.000 0.334 240 R C -0.844 175.296 176.300 -0.267 0.000 1.013 240 R CA -0.355 55.609 56.100 -0.227 0.000 0.858 240 R CB 1.016 31.240 30.300 -0.127 0.000 1.094 240 R HN 0.153 nan 8.270 nan 0.000 0.457 241 V N 4.404 124.110 119.914 -0.348 0.000 2.555 241 V HA 0.405 4.546 4.120 0.035 0.000 0.302 241 V C -0.793 175.127 176.094 -0.289 0.000 1.038 241 V CA -0.994 61.212 62.300 -0.157 0.000 0.887 241 V CB 1.842 33.769 31.823 0.173 0.000 0.991 241 V HN 0.507 nan 8.190 nan 0.000 0.434 242 L N 5.655 126.754 121.223 -0.207 0.000 2.305 242 L HA 0.685 5.046 4.340 0.035 0.000 0.284 242 L C -0.611 176.246 176.870 -0.022 0.000 1.013 242 L CA 0.051 54.798 54.840 -0.154 0.000 0.819 242 L CB 1.651 43.447 42.059 -0.438 0.000 1.227 242 L HN 0.462 nan 8.230 nan 0.000 0.417 243 V N 6.209 126.187 119.914 0.107 0.000 2.334 243 V HA 0.414 4.555 4.120 0.035 0.000 0.281 243 V C -0.180 176.046 176.094 0.220 0.000 1.016 243 V CA -0.677 61.726 62.300 0.172 0.000 0.832 243 V CB 1.584 33.508 31.823 0.168 0.000 0.999 243 V HN 0.520 nan 8.190 nan 0.000 0.439 244 V N 4.827 124.864 119.914 0.205 0.000 2.465 244 V HA 0.410 4.551 4.120 0.035 0.000 0.279 244 V C -0.332 175.977 176.094 0.359 0.000 1.045 244 V CA -0.412 62.040 62.300 0.254 0.000 0.938 244 V CB 1.231 33.145 31.823 0.153 0.000 0.986 244 V HN 0.941 nan 8.190 nan 0.000 0.467 245 H N 2.687 121.915 119.070 0.263 0.000 2.667 245 H HA 0.681 5.263 4.556 0.043 0.000 0.353 245 H C -0.329 175.117 175.328 0.198 0.000 1.072 245 H CA -0.195 55.983 56.048 0.216 0.000 1.214 245 H CB 1.634 31.551 29.762 0.257 0.000 1.600 245 H HN 0.790 nan 8.280 nan 0.000 0.527 246 S N 4.603 120.498 115.700 0.325 0.000 2.570 246 S HA 0.446 4.937 4.470 0.035 0.000 0.286 246 S C -1.294 173.421 174.600 0.192 0.000 1.099 246 S CA -0.967 57.388 58.200 0.258 0.000 0.913 246 S CB 2.468 65.800 63.200 0.220 0.000 1.085 246 S HN 0.602 nan 8.310 nan 0.000 0.480 247 Q N 0.810 120.696 119.800 0.143 0.000 2.374 247 Q HA 0.526 4.887 4.340 0.035 0.000 0.250 247 Q C 0.057 176.085 176.000 0.046 0.000 0.918 247 Q CA -0.335 55.522 55.803 0.090 0.000 0.778 247 Q CB 1.666 30.473 28.738 0.115 0.000 1.328 247 Q HN 0.983 nan 8.270 nan 0.000 0.445 248 A N 3.156 125.973 122.820 -0.005 0.000 2.169 248 A HA -0.005 4.336 4.320 0.035 0.000 0.212 248 A C 1.160 178.708 177.584 -0.059 0.000 1.153 248 A CA 1.445 53.450 52.037 -0.052 0.000 0.756 248 A CB 0.157 19.091 19.000 -0.111 0.000 0.813 248 A HN 0.644 nan 8.150 nan 0.000 0.471 249 N N -2.029 116.663 118.700 -0.014 0.000 2.149 249 N HA 0.153 4.914 4.740 0.035 0.000 0.229 249 N C 0.180 175.714 175.510 0.041 0.000 1.284 249 N CA -0.027 53.026 53.050 0.005 0.000 0.864 249 N CB 0.559 39.058 38.487 0.019 0.000 1.169 249 N HN 0.297 nan 8.380 nan 0.000 0.478 250 R N 0.172 120.701 120.500 0.050 0.000 2.771 250 R HA 0.308 4.669 4.340 0.035 0.000 0.274 250 R C -1.451 174.879 176.300 0.049 0.000 0.987 250 R CA -0.678 55.457 56.100 0.058 0.000 0.908 250 R CB 1.016 31.360 30.300 0.073 0.000 1.213 250 R HN 0.051 nan 8.270 nan 0.000 0.468 251 D N 0.883 121.308 120.400 0.041 0.000 2.399 251 D HA 0.139 4.800 4.640 0.035 0.000 0.241 251 D C -0.218 176.092 176.300 0.017 0.000 1.133 251 D CA 0.662 54.681 54.000 0.030 0.000 0.890 251 D CB 1.590 42.404 40.800 0.023 0.000 1.201 251 D HN 0.382 nan 8.370 nan 0.000 0.432 252 T N -0.293 114.258 114.554 -0.004 0.000 2.864 252 T HA 0.577 4.948 4.350 0.035 0.000 0.299 252 T C -1.430 173.198 174.700 -0.120 0.000 1.166 252 T CA -0.993 61.081 62.100 -0.044 0.000 1.007 252 T CB 0.987 69.850 68.868 -0.008 0.000 1.219 252 T HN 0.484 nan 8.240 nan 0.000 0.506 253 R N 2.177 122.570 120.500 -0.180 0.000 2.629 253 R HA 0.393 4.754 4.340 0.035 0.000 0.275 253 R C -3.154 172.888 176.300 -0.430 0.000 1.719 253 R CA -1.835 54.108 56.100 -0.262 0.000 1.472 253 R CB 0.675 30.892 30.300 -0.139 0.000 1.237 253 R HN 0.325 nan 8.270 nan 0.000 0.589 254 P HA 0.009 nan 4.420 nan 0.000 0.267 254 P C -0.987 175.688 177.300 -1.042 0.000 1.200 254 P CA 0.206 62.755 63.100 -0.918 0.000 0.772 254 P CB 0.424 31.542 31.700 -0.971 0.000 0.855 255 H N 1.013 119.614 119.070 -0.782 0.000 3.086 255 H HA 0.507 5.081 4.556 0.031 0.000 0.353 255 H C -1.840 173.374 175.328 -0.189 0.000 1.134 255 H CA -0.848 54.915 56.048 -0.476 0.000 1.248 255 H CB 0.778 30.449 29.762 -0.152 0.000 1.878 255 H HN 0.185 nan 8.280 nan 0.000 0.527 256 L N 4.451 125.448 121.223 -0.377 0.000 2.272 256 L HA 0.331 4.692 4.340 0.035 0.000 0.284 256 L C -0.509 176.370 176.870 0.015 0.000 1.045 256 L CA -0.341 54.508 54.840 0.014 0.000 0.842 256 L CB 0.727 42.745 42.059 -0.068 0.000 1.224 256 L HN 0.619 nan 8.230 nan 0.000 0.430 257 E N 4.530 124.952 120.200 0.370 0.000 2.292 257 E HA 0.323 4.694 4.350 0.035 0.000 0.265 257 E C 1.047 177.794 176.600 0.246 0.000 1.093 257 E CA 0.829 57.451 56.400 0.370 0.000 0.922 257 E CB 0.528 30.421 29.700 0.322 0.000 1.001 257 E HN 0.892 nan 8.360 nan 0.000 0.444 258 G N 2.400 111.287 108.800 0.144 0.000 2.201 258 G HA2 -0.188 3.793 3.960 0.035 0.000 0.212 258 G HA3 -0.188 3.793 3.960 0.035 0.000 0.212 258 G C 0.521 175.533 174.900 0.185 0.000 0.994 258 G CA -0.163 44.985 45.100 0.079 0.000 0.644 258 G HN 0.831 nan 8.290 nan 0.000 0.508 259 G N -1.350 107.440 108.800 -0.017 0.000 3.166 259 G HA2 0.778 4.759 3.960 0.035 0.000 0.267 259 G HA3 0.778 4.759 3.960 0.035 0.000 0.267 259 G C -0.944 173.409 174.900 -0.912 0.000 1.256 259 G CA -0.113 44.765 45.100 -0.370 0.000 0.859 259 G HN 0.609 nan 8.290 nan 0.000 0.590 260 H N -2.468 116.099 119.070 -0.838 0.000 2.933 260 H HA 0.579 5.154 4.556 0.031 0.000 0.310 260 H C -0.124 174.941 175.328 -0.438 0.000 1.351 260 H CA -0.161 55.634 56.048 -0.422 0.000 1.137 260 H CB 1.727 31.398 29.762 -0.151 0.000 1.853 260 H HN 0.801 nan 8.280 nan 0.000 0.539 261 G N 0.189 108.998 108.800 0.015 0.000 2.716 261 G HA2 0.160 4.141 3.960 0.035 0.000 0.333 261 G HA3 0.160 4.141 3.960 0.035 0.000 0.333 261 G C -0.273 174.549 174.900 -0.130 0.000 1.168 261 G CA -0.395 44.590 45.100 -0.193 0.000 1.064 261 G HN 0.551 nan 8.290 nan 0.000 0.479 262 D N 1.156 121.573 120.400 0.029 0.000 2.104 262 D HA -0.083 4.577 4.640 0.035 0.000 0.194 262 D C -0.131 175.825 176.300 -0.574 0.000 0.994 262 D CA 1.634 55.512 54.000 -0.202 0.000 0.830 262 D CB 0.094 40.850 40.800 -0.073 0.000 0.959 262 D HN 0.499 nan 8.370 nan 0.000 0.452 263 Y N -0.770 119.463 120.300 -0.112 0.000 2.346 263 Y HA 0.458 5.026 4.550 0.030 0.000 0.332 263 Y C -0.411 175.210 175.900 -0.465 0.000 0.985 263 Y CA -0.841 57.041 58.100 -0.364 0.000 1.112 263 Y CB 2.161 40.373 38.460 -0.412 0.000 1.170 263 Y HN -0.402 nan 8.280 nan 0.000 0.447 264 V N 2.653 122.249 119.914 -0.528 0.000 2.656 264 V HA 0.341 4.482 4.120 0.035 0.000 0.307 264 V C -1.083 174.716 176.094 -0.491 0.000 1.051 264 V CA -1.118 60.869 62.300 -0.522 0.000 0.893 264 V CB 2.272 33.620 31.823 -0.791 0.000 0.999 264 V HN 0.764 nan 8.190 nan 0.000 0.426 265 W N 3.366 124.611 121.300 -0.092 0.000 2.406 265 W HA 0.424 5.103 4.660 0.033 0.000 0.308 265 W C 0.919 177.404 176.519 -0.057 0.000 0.965 265 W CA -0.387 56.947 57.345 -0.019 0.000 1.589 265 W CB 1.439 30.954 29.460 0.091 0.000 1.417 265 W HN 0.844 nan 8.180 nan 0.000 0.415 266 A N 1.828 124.692 122.820 0.073 0.000 1.908 266 A HA -0.219 4.122 4.320 0.035 0.000 0.218 266 A C 1.907 179.574 177.584 0.139 0.000 1.181 266 A CA 2.564 54.679 52.037 0.130 0.000 0.627 266 A CB -0.640 18.449 19.000 0.147 0.000 0.818 266 A HN 0.431 nan 8.150 nan 0.000 0.445 267 T N -4.063 110.547 114.554 0.095 0.000 3.163 267 T HA 0.422 4.793 4.350 0.035 0.000 0.252 267 T C 1.226 175.897 174.700 -0.047 0.000 1.056 267 T CA 0.912 63.035 62.100 0.038 0.000 0.947 267 T CB -0.161 68.723 68.868 0.026 0.000 1.016 267 T HN 1.688 nan 8.240 nan 0.000 0.554 268 G N 2.031 110.822 108.800 -0.015 0.000 2.233 268 G HA2 -0.250 3.730 3.960 0.035 0.000 0.270 268 G HA3 -0.250 3.730 3.960 0.035 0.000 0.270 268 G C -0.123 174.414 174.900 -0.604 0.000 1.011 268 G CA -0.002 44.963 45.100 -0.226 0.000 0.762 268 G HN 0.554 nan 8.290 nan 0.000 0.511 269 K N -0.015 120.163 120.400 -0.370 0.000 2.316 269 K HA 0.481 4.822 4.320 0.035 0.000 0.267 269 K C 0.660 177.118 176.600 -0.238 0.000 1.025 269 K CA -1.268 54.752 56.287 -0.445 0.000 0.896 269 K CB 0.619 32.987 32.500 -0.220 0.000 1.124 269 K HN -0.005 nan 8.250 nan 0.000 0.451 270 F N 0.924 120.716 119.950 -0.263 0.000 2.494 270 F HA -0.002 4.546 4.527 0.034 0.000 0.298 270 F C 1.832 177.614 175.800 -0.029 0.000 1.106 270 F CA 0.575 58.382 58.000 -0.322 0.000 1.452 270 F CB -0.355 38.390 39.000 -0.425 0.000 1.085 270 F HN 0.365 nan 8.300 nan 0.000 0.569 271 R N 0.124 120.718 120.500 0.156 0.000 2.280 271 R HA -0.004 4.357 4.340 0.035 0.000 0.207 271 R C 0.152 176.552 176.300 0.166 0.000 1.043 271 R CA 0.256 56.441 56.100 0.141 0.000 1.006 271 R CB -0.213 30.143 30.300 0.093 0.000 0.885 271 R HN 0.234 nan 8.270 nan 0.000 0.467 272 N N 1.374 120.211 118.700 0.228 0.000 2.487 272 N HA 0.228 4.988 4.740 0.035 0.000 0.292 272 N C -2.546 173.153 175.510 0.315 0.000 1.108 272 N CA -1.482 51.700 53.050 0.221 0.000 0.956 272 N CB 1.297 39.898 38.487 0.190 0.000 1.176 272 N HN -0.064 nan 8.380 nan 0.000 0.484 273 P HA 0.214 nan 4.420 nan 0.000 0.275 273 P C -2.526 174.713 177.300 -0.103 0.000 1.228 273 P CA -0.929 62.226 63.100 0.092 0.000 0.786 273 P CB 0.024 31.740 31.700 0.027 0.000 0.927 274 P HA 0.175 nan 4.420 nan 0.000 0.274 274 P C -0.507 176.525 177.300 -0.446 0.000 1.246 274 P CA -0.011 62.543 63.100 -0.911 0.000 0.795 274 P CB 0.717 31.520 31.700 -1.495 0.000 1.006 275 D N 0.713 120.859 120.400 -0.424 0.000 2.255 275 D HA 0.338 4.998 4.640 0.035 0.000 0.249 275 D C 0.200 176.326 176.300 -0.289 0.000 1.078 275 D CA -0.054 53.790 54.000 -0.260 0.000 0.896 275 D CB 0.865 41.547 40.800 -0.197 0.000 1.194 275 D HN 0.224 nan 8.370 nan 0.000 0.429 276 L N 1.283 122.367 121.223 -0.231 0.000 2.344 276 L HA 0.253 4.614 4.340 0.035 0.000 0.272 276 L C 0.486 177.222 176.870 -0.224 0.000 1.035 276 L CA -0.877 53.792 54.840 -0.285 0.000 0.807 276 L CB 0.871 42.772 42.059 -0.263 0.000 1.237 276 L HN 0.274 nan 8.230 nan 0.000 0.442 277 D N 0.471 120.717 120.400 -0.257 0.000 2.737 277 D HA -0.159 4.502 4.640 0.035 0.000 0.233 277 D C -0.028 176.232 176.300 -0.067 0.000 1.155 277 D CA 0.819 54.706 54.000 -0.188 0.000 0.667 277 D CB -0.704 39.975 40.800 -0.202 0.000 1.060 277 D HN 0.483 nan 8.370 nan 0.000 0.427 278 Q N 0.157 119.936 119.800 -0.035 0.000 2.337 278 Q HA 0.062 4.423 4.340 0.035 0.000 0.270 278 Q C 1.781 177.952 176.000 0.285 0.000 1.002 278 Q CA 0.365 56.239 55.803 0.119 0.000 0.888 278 Q CB 0.881 29.689 28.738 0.117 0.000 1.222 278 Q HN 0.628 nan 8.270 nan 0.000 0.400 279 E N 0.957 121.323 120.200 0.276 0.000 2.099 279 E HA 0.042 4.413 4.350 0.035 0.000 0.191 279 E C -0.306 176.418 176.600 0.206 0.000 0.962 279 E CA 0.573 57.118 56.400 0.241 0.000 0.826 279 E CB 0.462 30.297 29.700 0.224 0.000 0.788 279 E HN 0.403 nan 8.360 nan 0.000 0.461 280 T N 0.413 115.106 114.554 0.232 0.000 2.916 280 T HA 0.478 4.849 4.350 0.035 0.000 0.305 280 T C -1.796 173.022 174.700 0.197 0.000 1.119 280 T CA -0.761 61.349 62.100 0.015 0.000 1.008 280 T CB 1.264 70.096 68.868 -0.060 0.000 1.129 280 T HN 0.406 nan 8.240 nan 0.000 0.480 281 W N 1.720 123.018 121.300 -0.005 0.000 3.033 281 W HA 0.811 5.472 4.660 0.002 0.000 0.336 281 W C -1.726 174.780 176.519 -0.021 0.000 1.173 281 W CA -1.299 56.039 57.345 -0.012 0.000 1.185 281 W CB 0.991 30.447 29.460 -0.005 0.000 1.425 281 W HN 0.432 nan 8.180 nan 0.000 0.536 282 L N 4.080 125.405 121.223 0.170 0.000 2.272 282 L HA 0.532 4.893 4.340 0.035 0.000 0.289 282 L C -0.874 176.066 176.870 0.116 0.000 1.032 282 L CA -0.901 53.981 54.840 0.071 0.000 0.810 282 L CB 0.764 42.855 42.059 0.054 0.000 1.205 282 L HN 0.680 nan 8.230 nan 0.000 0.422 283 I N 7.735 128.347 120.570 0.069 0.000 2.328 283 I HA 0.279 4.470 4.170 0.035 0.000 0.287 283 I C -2.048 174.107 176.117 0.062 0.000 1.012 283 I CA -1.902 59.454 61.300 0.093 0.000 1.195 283 I CB 1.761 39.812 38.000 0.084 0.000 1.350 283 I HN 0.426 nan 8.210 nan 0.000 0.464 284 P HA 0.073 nan 4.420 nan 0.000 0.271 284 P C 0.269 177.608 177.300 0.065 0.000 1.216 284 P CA -0.187 62.947 63.100 0.057 0.000 0.776 284 P CB 0.539 32.271 31.700 0.053 0.000 0.881 285 G N 1.375 110.209 108.800 0.056 0.000 2.265 285 G HA2 0.306 4.287 3.960 0.035 0.000 0.240 285 G HA3 0.306 4.287 3.960 0.035 0.000 0.240 285 G C 0.925 175.870 174.900 0.074 0.000 1.270 285 G CA 0.303 45.438 45.100 0.058 0.000 0.901 285 G HN 0.913 nan 8.290 nan 0.000 0.507 286 G N 1.031 109.883 108.800 0.086 0.000 2.132 286 G HA2 -0.057 3.923 3.960 0.035 0.000 0.228 286 G HA3 -0.057 3.923 3.960 0.035 0.000 0.228 286 G C 0.241 175.281 174.900 0.234 0.000 1.000 286 G CA 0.466 45.667 45.100 0.168 0.000 0.693 286 G HN 1.280 nan 8.290 nan 0.000 0.515 287 T N -0.810 113.833 114.554 0.149 0.000 2.883 287 T HA 0.847 5.218 4.350 0.035 0.000 0.301 287 T C -0.267 174.495 174.700 0.103 0.000 1.158 287 T CA 0.135 62.314 62.100 0.131 0.000 1.007 287 T CB 2.210 71.131 68.868 0.088 0.000 1.186 287 T HN 1.595 nan 8.240 nan 0.000 0.499 288 A N 0.559 123.414 122.820 0.059 0.000 2.355 288 A HA 0.946 5.287 4.320 0.035 0.000 0.317 288 A C 0.028 177.635 177.584 0.039 0.000 1.094 288 A CA -0.565 51.512 52.037 0.066 0.000 0.764 288 A CB 1.473 20.482 19.000 0.015 0.000 1.230 288 A HN 1.135 nan 8.150 nan 0.000 0.448 289 G N -0.500 108.385 108.800 0.141 0.000 2.714 289 G HA2 0.854 4.834 3.960 0.035 0.000 0.292 289 G HA3 0.854 4.834 3.960 0.035 0.000 0.292 289 G C -0.779 174.260 174.900 0.233 0.000 1.308 289 G CA -0.127 45.073 45.100 0.167 0.000 0.964 289 G HN 1.782 nan 8.290 nan 0.000 0.484 290 A N -1.074 121.913 122.820 0.278 0.000 2.486 290 A HA 0.924 5.264 4.320 0.035 0.000 0.300 290 A C -0.478 177.302 177.584 0.326 0.000 1.048 290 A CA -0.036 52.200 52.037 0.332 0.000 0.696 290 A CB 1.663 20.884 19.000 0.368 0.000 1.278 290 A HN 2.134 nan 8.150 nan 0.000 0.405 291 A N 1.078 124.049 122.820 0.251 0.000 2.371 291 A HA 0.787 5.127 4.320 0.035 0.000 0.311 291 A C -1.401 176.336 177.584 0.255 0.000 1.068 291 A CA -0.384 51.705 52.037 0.088 0.000 0.744 291 A CB 0.874 19.809 19.000 -0.108 0.000 1.239 291 A HN 1.451 nan 8.150 nan 0.000 0.435 292 F N 2.349 122.380 119.950 0.136 0.000 2.458 292 F HA 0.706 5.252 4.527 0.032 0.000 0.336 292 F C -1.200 174.718 175.800 0.196 0.000 1.114 292 F CA -0.533 57.590 58.000 0.206 0.000 0.987 292 F CB 1.417 40.609 39.000 0.322 0.000 1.130 292 F HN 0.613 nan 8.300 nan 0.000 0.458 293 Y N 3.298 123.472 120.300 -0.209 0.000 2.513 293 Y HA 0.479 5.050 4.550 0.035 0.000 0.340 293 Y C -1.186 174.486 175.900 -0.380 0.000 1.055 293 Y CA -0.958 56.997 58.100 -0.242 0.000 1.020 293 Y CB 2.063 40.272 38.460 -0.419 0.000 1.301 293 Y HN 0.518 nan 8.280 nan 0.000 0.453 294 T N 6.773 120.803 114.554 -0.873 0.000 2.756 294 T HA 0.390 4.761 4.350 0.035 0.000 0.290 294 T C -0.793 173.292 174.700 -1.025 0.000 0.985 294 T CA -0.279 61.435 62.100 -0.644 0.000 0.955 294 T CB -0.201 68.509 68.868 -0.264 0.000 0.930 294 T HN 0.352 nan 8.240 nan 0.000 0.451 295 F N 2.477 122.104 119.950 -0.537 0.000 2.538 295 F HA 0.239 4.789 4.527 0.038 0.000 0.371 295 F C 1.740 177.417 175.800 -0.204 0.000 1.087 295 F CA -0.054 57.733 58.000 -0.355 0.000 1.250 295 F CB 0.696 39.592 39.000 -0.173 0.000 1.110 295 F HN 0.479 nan 8.300 nan 0.000 0.570 296 R N 0.528 121.061 120.500 0.054 0.000 2.419 296 R HA 0.192 4.553 4.340 0.035 0.000 0.235 296 R C -0.345 175.986 176.300 0.053 0.000 0.899 296 R CA 0.052 56.167 56.100 0.026 0.000 1.048 296 R CB 0.577 30.860 30.300 -0.028 0.000 1.182 296 R HN 0.533 nan 8.270 nan 0.000 0.544 297 Q N 0.468 120.391 119.800 0.204 0.000 2.389 297 Q HA 0.398 4.759 4.340 0.035 0.000 0.277 297 Q C -2.686 173.540 176.000 0.377 0.000 1.082 297 Q CA -2.073 53.812 55.803 0.137 0.000 0.810 297 Q CB 2.904 31.619 28.738 -0.037 0.000 1.374 297 Q HN -0.070 nan 8.270 nan 0.000 0.422 298 P HA 0.581 nan 4.420 nan 0.000 0.279 298 P C -0.038 177.496 177.300 0.390 0.000 1.276 298 P CA 0.201 63.509 63.100 0.346 0.000 0.801 298 P CB 1.177 33.045 31.700 0.280 0.000 1.127 299 G N -1.544 107.427 108.800 0.285 0.000 2.373 299 G HA2 0.014 3.995 3.960 0.035 0.000 0.634 299 G HA3 0.014 3.995 3.960 0.035 0.000 0.634 299 G C -1.505 173.517 174.900 0.204 0.000 1.267 299 G CA -0.616 44.596 45.100 0.187 0.000 1.008 299 G HN 0.445 nan 8.290 nan 0.000 0.497 300 V N 0.733 120.694 119.914 0.078 0.000 2.439 300 V HA 0.643 4.784 4.120 0.035 0.000 0.282 300 V C -0.552 175.583 176.094 0.069 0.000 1.039 300 V CA -0.327 62.033 62.300 0.099 0.000 0.913 300 V CB 1.043 32.834 31.823 -0.054 0.000 0.983 300 V HN 0.611 nan 8.190 nan 0.000 0.460 301 Y N 2.013 122.417 120.300 0.173 0.000 2.429 301 Y HA 0.699 5.270 4.550 0.034 0.000 0.342 301 Y C 0.366 176.445 175.900 0.299 0.000 1.004 301 Y CA -0.847 57.405 58.100 0.252 0.000 1.075 301 Y CB 1.952 40.620 38.460 0.348 0.000 1.214 301 Y HN 0.657 nan 8.280 nan 0.000 0.455 302 A N 3.156 126.237 122.820 0.435 0.000 2.253 302 A HA 0.404 4.744 4.320 0.035 0.000 0.316 302 A C -1.705 176.180 177.584 0.502 0.000 1.327 302 A CA -0.488 51.831 52.037 0.470 0.000 0.917 302 A CB -0.321 18.920 19.000 0.402 0.000 1.162 302 A HN 0.669 nan 8.150 nan 0.000 0.535 303 Y N 4.101 124.658 120.300 0.428 0.000 2.425 303 Y HA 0.469 5.039 4.550 0.033 0.000 0.347 303 Y C 0.011 176.120 175.900 0.349 0.000 0.976 303 Y CA -0.377 57.950 58.100 0.378 0.000 1.190 303 Y CB 0.924 39.654 38.460 0.450 0.000 1.136 303 Y HN 0.758 nan 8.280 nan 0.000 0.517 304 V N 3.457 123.308 119.914 -0.104 0.000 3.130 304 V HA 0.545 4.686 4.120 0.035 0.000 0.310 304 V C -0.899 175.086 176.094 -0.182 0.000 1.158 304 V CA -1.276 60.952 62.300 -0.120 0.000 1.029 304 V CB 2.000 33.674 31.823 -0.249 0.000 1.057 304 V HN 0.775 nan 8.190 nan 0.000 0.436 305 N N 1.222 119.852 118.700 -0.116 0.000 2.430 305 N HA 0.164 4.925 4.740 0.035 0.000 0.265 305 N C 0.407 175.817 175.510 -0.167 0.000 1.100 305 N CA 0.027 53.012 53.050 -0.108 0.000 0.961 305 N CB 0.426 38.875 38.487 -0.064 0.000 1.075 305 N HN 0.950 nan 8.380 nan 0.000 0.478 306 H N 2.987 121.940 119.070 -0.195 0.000 2.572 306 H HA 0.008 4.586 4.556 0.037 0.000 0.278 306 H C -0.440 174.814 175.328 -0.123 0.000 1.050 306 H CA 0.255 56.201 56.048 -0.169 0.000 1.168 306 H CB -0.182 29.460 29.762 -0.201 0.000 1.316 306 H HN 0.629 nan 8.280 nan 0.000 0.610 307 N N 0.769 119.428 118.700 -0.069 0.000 2.558 307 N HA 0.055 4.816 4.740 0.035 0.000 0.233 307 N C 1.085 176.523 175.510 -0.120 0.000 1.038 307 N CA -0.311 52.709 53.050 -0.050 0.000 0.934 307 N CB 0.467 38.926 38.487 -0.046 0.000 1.175 307 N HN 0.166 nan 8.380 nan 0.000 0.512 308 L N 3.161 124.310 121.223 -0.124 0.000 2.261 308 L HA -0.173 4.188 4.340 0.035 0.000 0.216 308 L C 1.656 178.526 176.870 -0.001 0.000 1.114 308 L CA 0.867 55.659 54.840 -0.080 0.000 0.777 308 L CB -0.331 41.726 42.059 -0.005 0.000 0.910 308 L HN 0.725 nan 8.230 nan 0.000 0.440 309 I N -0.367 120.187 120.570 -0.026 0.000 2.233 309 I HA -0.217 3.974 4.170 0.035 0.000 0.243 309 I C 2.384 178.460 176.117 -0.068 0.000 1.093 309 I CA 1.188 62.476 61.300 -0.020 0.000 1.380 309 I CB -0.251 37.736 38.000 -0.023 0.000 1.067 309 I HN 0.233 nan 8.210 nan 0.000 0.413 310 E N 1.112 121.251 120.200 -0.103 0.000 2.153 310 E HA -0.193 4.178 4.350 0.035 0.000 0.194 310 E C 2.280 178.738 176.600 -0.238 0.000 0.988 310 E CA 1.242 57.555 56.400 -0.144 0.000 0.811 310 E CB -0.135 29.489 29.700 -0.126 0.000 0.746 310 E HN 0.524 nan 8.360 nan 0.000 0.466 311 A N 0.739 123.372 122.820 -0.312 0.000 1.840 311 A HA -0.089 4.251 4.320 0.035 0.000 0.214 311 A C 1.692 178.911 177.584 -0.608 0.000 1.198 311 A CA 1.033 52.732 52.037 -0.563 0.000 0.608 311 A CB -0.504 18.035 19.000 -0.768 0.000 0.839 311 A HN 0.165 nan 8.150 nan 0.000 0.443 312 F N -0.335 119.532 119.950 -0.139 0.000 2.754 312 F HA 0.166 4.715 4.527 0.036 0.000 0.297 312 F C 2.159 177.903 175.800 -0.094 0.000 1.122 312 F CA 0.663 58.599 58.000 -0.107 0.000 1.400 312 F CB 0.309 39.256 39.000 -0.087 0.000 1.117 312 F HN 0.171 nan 8.300 nan 0.000 0.587 313 E N -0.722 119.494 120.200 0.027 0.000 2.330 313 E HA 0.137 4.508 4.350 0.035 0.000 0.200 313 E C 1.803 178.362 176.600 -0.070 0.000 0.922 313 E CA 0.488 56.883 56.400 -0.009 0.000 0.935 313 E CB -0.012 29.680 29.700 -0.014 0.000 0.917 313 E HN 0.260 nan 8.360 nan 0.000 0.491 314 L N -0.674 120.482 121.223 -0.112 0.000 2.513 314 L HA 0.288 4.649 4.340 0.035 0.000 0.222 314 L C 1.444 178.225 176.870 -0.147 0.000 1.096 314 L CA 1.145 55.899 54.840 -0.143 0.000 0.857 314 L CB 0.396 42.371 42.059 -0.140 0.000 1.026 314 L HN 0.301 nan 8.230 nan 0.000 0.469 315 G N -1.301 107.380 108.800 -0.198 0.000 2.205 315 G HA2 -0.160 3.821 3.960 0.035 0.000 0.180 315 G HA3 -0.160 3.821 3.960 0.035 0.000 0.180 315 G C 0.648 175.269 174.900 -0.464 0.000 1.004 315 G CA -0.104 44.851 45.100 -0.242 0.000 0.670 315 G HN 0.445 nan 8.290 nan 0.000 0.496 316 A N 0.289 122.753 122.820 -0.593 0.000 3.063 316 A HA 0.834 5.175 4.320 0.035 0.000 0.263 316 A C 0.729 177.604 177.584 -1.181 0.000 1.736 316 A CA 1.323 52.702 52.037 -1.097 0.000 1.408 316 A CB -0.808 17.786 19.000 -0.677 0.000 1.108 316 A HN 2.084 nan 8.150 nan 0.000 0.621 317 A N 0.188 122.419 122.820 -0.982 0.000 2.517 317 A HA 0.807 5.148 4.320 0.035 0.000 0.297 317 A C -0.048 177.484 177.584 -0.087 0.000 1.050 317 A CA 0.093 51.870 52.037 -0.433 0.000 0.694 317 A CB 1.102 19.787 19.000 -0.524 0.000 1.277 317 A HN 1.433 nan 8.150 nan 0.000 0.400 318 G N 0.296 109.258 108.800 0.270 0.000 2.733 318 G HA2 0.672 4.652 3.960 0.035 0.000 0.288 318 G HA3 0.672 4.652 3.960 0.035 0.000 0.288 318 G C -1.613 173.497 174.900 0.350 0.000 1.373 318 G CA -0.534 44.706 45.100 0.232 0.000 0.895 318 G HN 0.722 nan 8.290 nan 0.000 0.479 319 H N -1.024 118.126 119.070 0.133 0.000 2.622 319 H HA 0.648 5.224 4.556 0.034 0.000 0.363 319 H C -1.422 173.931 175.328 0.041 0.000 1.151 319 H CA -1.285 54.860 56.048 0.162 0.000 1.184 319 H CB 1.822 31.655 29.762 0.119 0.000 1.643 319 H HN 0.276 nan 8.280 nan 0.000 0.531 320 F N 1.202 121.306 119.950 0.257 0.000 2.507 320 F HA 0.380 4.927 4.527 0.034 0.000 0.325 320 F C 0.026 175.898 175.800 0.120 0.000 1.116 320 F CA -0.597 57.470 58.000 0.112 0.000 0.930 320 F CB 1.436 40.514 39.000 0.129 0.000 1.146 320 F HN 0.145 nan 8.300 nan 0.000 0.447 321 K N 4.249 124.767 120.400 0.196 0.000 2.425 321 K HA 0.609 4.950 4.320 0.035 0.000 0.259 321 K C -1.442 175.205 176.600 0.078 0.000 0.978 321 K CA -0.622 55.752 56.287 0.144 0.000 0.883 321 K CB 2.125 34.678 32.500 0.089 0.000 1.110 321 K HN 0.311 nan 8.250 nan 0.000 0.436 322 V N 2.446 122.412 119.914 0.086 0.000 2.459 322 V HA 0.309 4.450 4.120 0.035 0.000 0.295 322 V C 0.390 176.526 176.094 0.070 0.000 1.029 322 V CA -0.851 61.437 62.300 -0.021 0.000 0.874 322 V CB 1.613 33.331 31.823 -0.176 0.000 0.985 322 V HN 0.861 nan 8.190 nan 0.000 0.438 323 T N 1.042 115.623 114.554 0.045 0.000 2.934 323 T HA 0.927 5.298 4.350 0.035 0.000 0.283 323 T C 0.203 174.953 174.700 0.083 0.000 1.005 323 T CA 0.112 62.255 62.100 0.072 0.000 1.041 323 T CB 1.778 70.679 68.868 0.056 0.000 1.042 323 T HN 1.751 nan 8.240 nan 0.000 0.505 324 G N 0.187 109.045 108.800 0.097 0.000 2.346 324 G HA2 0.197 4.178 3.960 0.035 0.000 0.294 324 G HA3 0.197 4.178 3.960 0.035 0.000 0.294 324 G C -1.565 173.412 174.900 0.127 0.000 1.294 324 G CA -0.949 44.211 45.100 0.099 0.000 0.962 324 G HN 0.935 nan 8.290 nan 0.000 0.508 325 E N -0.030 120.240 120.200 0.117 0.000 2.249 325 E HA 0.295 4.666 4.350 0.035 0.000 0.280 325 E C -0.326 176.383 176.600 0.181 0.000 1.016 325 E CA -0.853 55.633 56.400 0.144 0.000 0.830 325 E CB 0.955 30.715 29.700 0.100 0.000 1.081 325 E HN 0.517 nan 8.360 nan 0.000 0.395 326 W N 5.047 126.379 121.300 0.054 0.000 2.216 326 W HA 0.075 4.756 4.660 0.035 0.000 0.326 326 W C -0.467 176.084 176.519 0.054 0.000 1.319 326 W CA -0.201 57.179 57.345 0.058 0.000 1.213 326 W CB 0.762 30.249 29.460 0.045 0.000 1.171 326 W HN 0.457 nan 8.180 nan 0.000 0.557 327 N N 4.609 122.911 118.700 -0.663 0.000 2.485 327 N HA 0.017 4.778 4.740 0.035 0.000 0.243 327 N C 0.410 175.645 175.510 -0.458 0.000 0.987 327 N CA 0.003 52.807 53.050 -0.410 0.000 0.940 327 N CB 0.587 38.880 38.487 -0.323 0.000 1.122 327 N HN 0.379 nan 8.380 nan 0.000 0.509 328 D N 1.721 122.086 120.400 -0.058 0.000 2.312 328 D HA -0.136 4.525 4.640 0.035 0.000 0.211 328 D C 0.713 177.045 176.300 0.052 0.000 0.964 328 D CA 0.744 54.820 54.000 0.127 0.000 0.877 328 D CB 0.433 41.357 40.800 0.206 0.000 0.924 328 D HN 0.645 nan 8.370 nan 0.000 0.515 329 D N -0.061 120.332 120.400 -0.012 0.000 2.123 329 D HA -0.116 4.545 4.640 0.035 0.000 0.200 329 D C 1.961 178.250 176.300 -0.018 0.000 0.976 329 D CA 0.449 54.445 54.000 -0.006 0.000 0.831 329 D CB 0.108 40.898 40.800 -0.017 0.000 0.974 329 D HN -0.036 nan 8.370 nan 0.000 0.469 330 L N -0.335 120.843 121.223 -0.075 0.000 2.056 330 L HA 0.223 4.584 4.340 0.035 0.000 0.207 330 L C 0.908 177.763 176.870 -0.025 0.000 1.078 330 L CA 1.180 55.976 54.840 -0.074 0.000 0.749 330 L CB -0.381 41.587 42.059 -0.152 0.000 0.901 330 L HN 0.241 nan 8.230 nan 0.000 0.433 331 M N -2.032 117.562 119.600 -0.011 0.000 2.414 331 M HA 0.374 4.875 4.480 0.035 0.000 0.287 331 M C -1.357 175.162 176.300 0.366 0.000 1.181 331 M CA -0.130 55.270 55.300 0.168 0.000 0.933 331 M CB 2.094 34.839 32.600 0.241 0.000 1.732 331 M HN -0.131 nan 8.290 nan 0.000 0.486 332 T N 1.301 116.029 114.554 0.291 0.000 2.942 332 T HA 0.372 4.742 4.350 0.035 0.000 0.327 332 T C -1.749 173.037 174.700 0.143 0.000 1.360 332 T CA -0.384 61.876 62.100 0.267 0.000 1.055 332 T CB 1.860 70.849 68.868 0.201 0.000 1.261 332 T HN 0.657 nan 8.240 nan 0.000 0.485 333 S N 2.953 118.701 115.700 0.081 0.000 2.399 333 S HA 0.361 4.852 4.470 0.035 0.000 0.301 333 S C 1.414 176.033 174.600 0.030 0.000 1.093 333 S CA -0.674 57.546 58.200 0.033 0.000 1.077 333 S CB 0.062 63.252 63.200 -0.017 0.000 0.980 333 S HN 0.533 nan 8.310 nan 0.000 0.494 334 V N 5.384 125.319 119.914 0.035 0.000 2.379 334 V HA 0.032 4.173 4.120 0.035 0.000 0.245 334 V C 0.568 176.671 176.094 0.016 0.000 1.044 334 V CA 0.981 63.298 62.300 0.029 0.000 1.036 334 V CB -0.168 31.673 31.823 0.030 0.000 0.664 334 V HN 0.685 nan 8.190 nan 0.000 0.453 335 V N 1.924 121.844 119.914 0.011 0.000 2.419 335 V HA 0.329 4.470 4.120 0.035 0.000 0.287 335 V C -0.161 175.931 176.094 -0.004 0.000 1.017 335 V CA -1.163 61.139 62.300 0.003 0.000 0.844 335 V CB 1.686 33.511 31.823 0.004 0.000 1.011 335 V HN 0.249 nan 8.190 nan 0.000 0.429 336 K N 4.081 124.474 120.400 -0.011 0.000 2.414 336 K HA 0.228 4.569 4.320 0.035 0.000 0.272 336 K C -2.328 174.262 176.600 -0.016 0.000 0.993 336 K CA -1.471 54.804 56.287 -0.020 0.000 0.964 336 K CB 0.166 32.650 32.500 -0.027 0.000 0.925 336 K HN 0.346 nan 8.250 nan 0.000 0.487 337 P HA -0.025 nan 4.420 nan 0.000 0.258 337 P C -1.072 176.218 177.300 -0.015 0.000 1.172 337 P CA 0.591 63.681 63.100 -0.017 0.000 0.762 337 P CB 0.380 32.067 31.700 -0.021 0.000 0.764 338 A N 2.661 125.474 122.820 -0.012 0.000 2.594 338 A HA 0.588 4.929 4.320 0.035 0.000 0.291 338 A C -0.295 177.284 177.584 -0.009 0.000 1.105 338 A CA -0.578 51.453 52.037 -0.011 0.000 0.694 338 A CB 1.142 20.136 19.000 -0.009 0.000 1.291 338 A HN 0.274 nan 8.150 nan 0.000 0.410 339 S N 1.011 116.706 115.700 -0.008 0.000 2.525 339 S HA 0.284 4.775 4.470 0.035 0.000 0.285 339 S C 0.828 175.425 174.600 -0.006 0.000 1.283 339 S CA 0.031 58.227 58.200 -0.007 0.000 1.072 339 S CB -0.479 62.716 63.200 -0.007 0.000 0.867 339 S HN 0.541 nan 8.310 nan 0.000 0.492 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.501 4.480 0.035 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