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 1rom_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.607 177.584 0.039 0.000 1.274 5 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 5 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 6 P HA 0.365 nan 4.420 nan 0.000 0.275 6 P C 0.235 177.663 177.300 0.214 0.000 1.228 6 P CA 0.087 63.290 63.100 0.171 0.000 0.786 6 P CB 1.205 33.057 31.700 0.253 0.000 0.927 7 S N 2.213 118.025 115.700 0.187 0.000 2.564 7 S HA 0.430 4.898 4.470 -0.002 0.000 0.278 7 S C -0.434 174.287 174.600 0.202 0.000 1.333 7 S CA -0.422 57.872 58.200 0.157 0.000 1.048 7 S CB 0.032 63.294 63.200 0.104 0.000 0.900 7 S HN 0.475 nan 8.310 nan 0.000 0.505 8 F N 2.125 122.024 119.950 -0.084 0.000 2.577 8 F HA 0.639 5.165 4.527 -0.002 0.000 0.318 8 F C -2.743 172.981 175.800 -0.127 0.000 1.065 8 F CA -2.358 55.474 58.000 -0.280 0.000 0.929 8 F CB 1.461 40.191 39.000 -0.451 0.000 1.237 8 F HN 0.415 nan 8.300 nan 0.000 0.468 9 P HA 0.114 nan 4.420 nan 0.000 0.269 9 P C -1.035 175.791 177.300 -0.791 0.000 1.209 9 P CA 0.132 62.255 63.100 -1.628 0.000 0.776 9 P CB 0.266 31.431 31.700 -0.892 0.000 0.876 10 F N -0.234 119.301 119.950 -0.691 0.000 2.380 10 F HA 0.243 4.768 4.527 -0.002 0.000 0.325 10 F C 1.286 176.914 175.800 -0.287 0.000 1.136 10 F CA -0.398 57.399 58.000 -0.339 0.000 1.171 10 F CB -0.016 38.778 39.000 -0.343 0.000 1.230 10 F HN 0.132 nan 8.300 nan 0.000 0.554 11 S N 1.593 117.298 115.700 0.008 0.000 2.554 11 S HA 0.394 4.863 4.470 -0.002 0.000 0.278 11 S C 0.115 174.674 174.600 -0.068 0.000 1.242 11 S CA -0.874 57.297 58.200 -0.048 0.000 1.051 11 S CB 0.683 63.857 63.200 -0.044 0.000 0.986 11 S HN 0.364 nan 8.310 nan 0.000 0.502 12 R N 1.316 121.779 120.500 -0.062 0.000 2.623 12 R HA 0.097 4.436 4.340 -0.002 0.000 0.271 12 R C 1.421 177.673 176.300 -0.079 0.000 1.043 12 R CA 0.079 56.139 56.100 -0.065 0.000 1.083 12 R CB 0.137 30.402 30.300 -0.058 0.000 0.974 12 R HN 0.801 nan 8.270 nan 0.000 0.436 13 A N 2.093 124.862 122.820 -0.084 0.000 1.978 13 A HA -0.148 4.170 4.320 -0.002 0.000 0.220 13 A C 0.759 178.300 177.584 -0.072 0.000 1.170 13 A CA 1.915 53.903 52.037 -0.080 0.000 0.636 13 A CB -0.152 18.805 19.000 -0.073 0.000 0.810 13 A HN 0.832 nan 8.150 nan 0.000 0.448 14 S N -5.469 110.178 115.700 -0.087 0.000 2.683 14 S HA 0.515 4.984 4.470 -0.002 0.000 0.269 14 S C 1.115 175.598 174.600 -0.194 0.000 1.165 14 S CA 0.173 58.309 58.200 -0.105 0.000 0.840 14 S CB 0.516 63.666 63.200 -0.084 0.000 1.169 14 S HN 1.097 nan 8.310 nan 0.000 0.490 15 G N 1.617 110.247 108.800 -0.283 0.000 2.719 15 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.219 15 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.219 15 G C -0.633 173.675 174.900 -0.988 0.000 1.234 15 G CA 1.794 46.472 45.100 -0.703 0.000 0.788 15 G HN 0.742 nan 8.290 nan 0.000 0.619 16 P HA 0.217 nan 4.420 nan 0.000 0.262 16 P C -0.065 177.208 177.300 -0.046 0.000 1.304 16 P CA 0.214 63.113 63.100 -0.334 0.000 0.859 16 P CB 0.464 32.127 31.700 -0.062 0.000 1.310 17 E N 1.926 122.059 120.200 -0.112 0.000 2.214 17 E HA 0.341 4.690 4.350 -0.002 0.000 0.274 17 E C -2.313 174.257 176.600 -0.050 0.000 0.977 17 E CA -2.561 53.798 56.400 -0.068 0.000 0.827 17 E CB 1.320 30.984 29.700 -0.060 0.000 1.130 17 E HN 0.167 nan 8.360 nan 0.000 0.394 18 P HA 0.148 nan 4.420 nan 0.000 0.274 18 P C -2.625 174.673 177.300 -0.003 0.000 1.256 18 P CA -1.631 61.496 63.100 0.045 0.000 0.795 18 P CB -0.303 31.468 31.700 0.117 0.000 1.038 19 P HA -0.017 nan 4.420 nan 0.000 0.265 19 P C 0.692 177.840 177.300 -0.253 0.000 1.193 19 P CA 0.567 63.525 63.100 -0.238 0.000 0.765 19 P CB -0.005 31.402 31.700 -0.489 0.000 0.823 20 A N 3.747 126.433 122.820 -0.224 0.000 2.070 20 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 20 A C 1.774 179.225 177.584 -0.223 0.000 1.159 20 A CA 1.510 53.443 52.037 -0.173 0.000 0.656 20 A CB -0.825 18.087 19.000 -0.147 0.000 0.800 20 A HN 0.512 nan 8.150 nan 0.000 0.453 21 E N -0.464 119.479 120.200 -0.428 0.000 2.110 21 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 21 E C 1.436 177.939 176.600 -0.162 0.000 0.988 21 E CA 1.217 57.331 56.400 -0.478 0.000 0.804 21 E CB -0.431 28.583 29.700 -1.143 0.000 0.745 21 E HN 0.639 nan 8.360 nan 0.000 0.458 22 F N 0.967 120.934 119.950 0.029 0.000 2.091 22 F HA -0.202 4.323 4.527 -0.003 0.000 0.299 22 F C 2.362 178.189 175.800 0.044 0.000 1.103 22 F CA 1.059 59.115 58.000 0.093 0.000 1.228 22 F CB -1.356 37.715 39.000 0.119 0.000 0.984 22 F HN 0.049 nan 8.300 nan 0.000 0.477 23 A N 0.706 123.643 122.820 0.194 0.000 1.883 23 A HA -0.276 4.042 4.320 -0.002 0.000 0.217 23 A C 2.214 179.840 177.584 0.070 0.000 1.186 23 A CA 2.385 54.486 52.037 0.107 0.000 0.624 23 A CB -0.837 18.199 19.000 0.059 0.000 0.822 23 A HN 0.513 nan 8.150 nan 0.000 0.444 24 K N -0.115 120.307 120.400 0.036 0.000 2.097 24 K HA 0.060 4.378 4.320 -0.002 0.000 0.205 24 K C 1.710 178.335 176.600 0.042 0.000 1.050 24 K CA 1.522 57.819 56.287 0.017 0.000 0.938 24 K CB -0.596 31.890 32.500 -0.024 0.000 0.718 24 K HN 0.394 nan 8.250 nan 0.000 0.442 25 L N 0.765 122.034 121.223 0.077 0.000 2.056 25 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 25 L C 2.941 179.873 176.870 0.104 0.000 1.078 25 L CA 1.197 56.103 54.840 0.110 0.000 0.749 25 L CB -0.390 41.785 42.059 0.194 0.000 0.901 25 L HN 0.222 nan 8.230 nan 0.000 0.433 26 R N -0.173 120.396 120.500 0.115 0.000 2.127 26 R HA -0.179 4.159 4.340 -0.002 0.000 0.238 26 R C 2.216 178.548 176.300 0.054 0.000 1.134 26 R CA 1.483 57.633 56.100 0.085 0.000 0.975 26 R CB -0.156 30.197 30.300 0.089 0.000 0.865 26 R HN 0.393 nan 8.270 nan 0.000 0.447 27 A N -0.814 122.035 122.820 0.048 0.000 1.943 27 A HA -0.061 4.258 4.320 -0.002 0.000 0.213 27 A C 1.965 179.564 177.584 0.026 0.000 1.181 27 A CA 1.437 53.492 52.037 0.030 0.000 0.653 27 A CB -0.087 18.928 19.000 0.024 0.000 0.833 27 A HN 0.488 nan 8.150 nan 0.000 0.451 28 T N -4.655 109.918 114.554 0.032 0.000 2.990 28 T HA 0.213 4.562 4.350 -0.002 0.000 0.249 28 T C 0.409 175.132 174.700 0.037 0.000 1.039 28 T CA 0.575 62.692 62.100 0.028 0.000 1.036 28 T CB -0.168 68.713 68.868 0.021 0.000 0.994 28 T HN 0.359 nan 8.240 nan 0.000 0.489 29 N N 1.012 119.744 118.700 0.053 0.000 2.884 29 N HA 0.231 4.969 4.740 -0.002 0.000 0.211 29 N C -2.746 172.817 175.510 0.088 0.000 1.442 29 N CA -1.030 52.061 53.050 0.068 0.000 0.757 29 N CB 1.534 40.067 38.487 0.077 0.000 1.461 29 N HN -0.079 nan 8.380 nan 0.000 0.557 30 P HA -0.128 nan 4.420 nan 0.000 0.216 30 P C -0.132 177.218 177.300 0.083 0.000 1.154 30 P CA 1.115 64.255 63.100 0.066 0.000 0.865 30 P CB 0.375 32.093 31.700 0.030 0.000 0.789 31 V N -0.383 119.583 119.914 0.087 0.000 2.350 31 V HA 0.419 4.537 4.120 -0.002 0.000 0.285 31 V C 0.184 176.437 176.094 0.266 0.000 1.014 31 V CA -0.340 62.039 62.300 0.131 0.000 0.831 31 V CB 1.068 32.902 31.823 0.018 0.000 1.000 31 V HN 0.110 nan 8.190 nan 0.000 0.433 32 S N 4.005 119.896 115.700 0.319 0.000 2.697 32 S HA 0.702 5.171 4.470 -0.002 0.000 0.289 32 S C -1.081 173.597 174.600 0.130 0.000 1.149 32 S CA -1.019 57.353 58.200 0.286 0.000 0.850 32 S CB 2.164 65.462 63.200 0.164 0.000 1.151 32 S HN 0.547 nan 8.310 nan 0.000 0.491 33 Q N 0.399 120.105 119.800 -0.156 0.000 2.245 33 Q HA 0.680 5.019 4.340 -0.002 0.000 0.256 33 Q C -0.540 175.348 176.000 -0.187 0.000 0.942 33 Q CA -0.945 54.611 55.803 -0.411 0.000 0.896 33 Q CB 1.883 30.221 28.738 -0.667 0.000 1.272 33 Q HN 0.726 nan 8.270 nan 0.000 0.442 34 V N -1.350 118.442 119.914 -0.204 0.000 3.102 34 V HA 0.688 4.807 4.120 -0.002 0.000 0.312 34 V C -1.125 174.908 176.094 -0.102 0.000 1.135 34 V CA -1.241 61.007 62.300 -0.085 0.000 1.022 34 V CB 1.913 33.665 31.823 -0.118 0.000 1.056 34 V HN 0.790 nan 8.190 nan 0.000 0.436 35 K N 2.098 122.487 120.400 -0.020 0.000 2.206 35 K HA 0.752 5.070 4.320 -0.002 0.000 0.264 35 K C -1.287 175.329 176.600 0.026 0.000 0.967 35 K CA -0.751 55.519 56.287 -0.030 0.000 0.844 35 K CB 1.758 34.239 32.500 -0.031 0.000 1.099 35 K HN 0.442 nan 8.250 nan 0.000 0.441 36 L N 2.955 124.180 121.223 0.004 0.000 2.469 36 L HA 0.230 4.568 4.340 -0.002 0.000 0.253 36 L C 1.341 178.242 176.870 0.051 0.000 1.143 36 L CA -0.477 54.412 54.840 0.083 0.000 0.804 36 L CB -0.335 41.767 42.059 0.071 0.000 1.214 36 L HN 0.871 nan 8.230 nan 0.000 0.476 37 F N 0.249 120.207 119.950 0.013 0.000 2.192 37 F HA -0.188 4.337 4.527 -0.003 0.000 0.301 37 F C 1.516 177.319 175.800 0.005 0.000 1.079 37 F CA 1.286 59.290 58.000 0.007 0.000 1.303 37 F CB -0.946 38.058 39.000 0.007 0.000 1.024 37 F HN 0.628 nan 8.300 nan 0.000 0.494 38 D N -0.934 118.736 120.400 -1.215 0.000 2.325 38 D HA 0.232 4.871 4.640 -0.002 0.000 0.225 38 D C 1.869 177.936 176.300 -0.388 0.000 1.096 38 D CA 0.437 53.903 54.000 -0.891 0.000 0.844 38 D CB -0.157 39.988 40.800 -1.091 0.000 0.925 38 D HN 0.569 nan 8.370 nan 0.000 0.513 39 G N -0.298 108.347 108.800 -0.258 0.000 2.217 39 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.246 39 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.246 39 G C 0.493 175.310 174.900 -0.137 0.000 0.990 39 G CA 0.186 45.195 45.100 -0.152 0.000 0.627 39 G HN 0.431 nan 8.290 nan 0.000 0.522 40 S N 0.206 115.806 115.700 -0.165 0.000 2.573 40 S HA 0.529 4.997 4.470 -0.002 0.000 0.277 40 S C -0.010 174.514 174.600 -0.127 0.000 1.346 40 S CA 0.098 58.220 58.200 -0.131 0.000 1.034 40 S CB 1.299 64.427 63.200 -0.120 0.000 0.879 40 S HN 0.422 nan 8.310 nan 0.000 0.528 41 L N 1.951 123.085 121.223 -0.148 0.000 2.333 41 L HA 0.738 5.077 4.340 -0.002 0.000 0.280 41 L C 0.089 176.801 176.870 -0.263 0.000 1.004 41 L CA -0.235 54.476 54.840 -0.215 0.000 0.820 41 L CB 0.895 42.803 42.059 -0.250 0.000 1.247 41 L HN 0.807 nan 8.230 nan 0.000 0.416 42 A N 2.960 125.600 122.820 -0.301 0.000 2.423 42 A HA 0.768 5.086 4.320 -0.002 0.000 0.304 42 A C -1.776 175.582 177.584 -0.376 0.000 1.104 42 A CA -0.585 51.284 52.037 -0.280 0.000 0.757 42 A CB 0.740 19.623 19.000 -0.194 0.000 1.313 42 A HN 0.618 nan 8.150 nan 0.000 0.423 43 W N 0.712 121.937 121.300 -0.124 0.000 2.315 43 W HA 0.558 5.217 4.660 -0.003 0.000 0.316 43 W C -0.029 176.389 176.519 -0.169 0.000 1.211 43 W CA -0.103 57.176 57.345 -0.110 0.000 1.201 43 W CB 1.172 30.590 29.460 -0.069 0.000 1.184 43 W HN 0.456 nan 8.180 nan 0.000 0.544 44 L N 6.037 127.312 121.223 0.088 0.000 2.319 44 L HA 0.551 4.889 4.340 -0.002 0.000 0.281 44 L C -0.531 176.372 176.870 0.056 0.000 1.005 44 L CA -1.024 53.781 54.840 -0.059 0.000 0.828 44 L CB 0.877 42.840 42.059 -0.161 0.000 1.227 44 L HN 0.315 nan 8.230 nan 0.000 0.415 45 V N 1.905 121.827 119.914 0.013 0.000 2.472 45 V HA 0.578 4.696 4.120 -0.002 0.000 0.290 45 V C 0.663 176.746 176.094 -0.018 0.000 1.037 45 V CA 0.223 62.537 62.300 0.022 0.000 0.908 45 V CB 1.261 33.095 31.823 0.019 0.000 0.985 45 V HN 0.874 nan 8.190 nan 0.000 0.454 46 T N 0.448 115.006 114.554 0.006 0.000 2.959 46 T HA 0.318 4.667 4.350 -0.002 0.000 0.254 46 T C 0.632 175.321 174.700 -0.019 0.000 1.003 46 T CA -0.222 61.861 62.100 -0.028 0.000 0.950 46 T CB 0.139 69.052 68.868 0.075 0.000 1.090 46 T HN 0.581 nan 8.240 nan 0.000 0.503 47 K N 1.888 122.293 120.400 0.008 0.000 2.174 47 K HA 0.217 4.536 4.320 -0.002 0.000 0.275 47 K C 0.927 177.550 176.600 0.039 0.000 1.015 47 K CA -0.533 55.772 56.287 0.031 0.000 0.933 47 K CB 0.856 33.370 32.500 0.024 0.000 1.025 47 K HN 0.157 nan 8.250 nan 0.000 0.463 48 H N 3.508 122.558 119.070 -0.033 0.000 2.353 48 H HA -0.179 4.376 4.556 -0.003 0.000 0.298 48 H C 1.694 176.979 175.328 -0.073 0.000 1.103 48 H CA 2.234 58.253 56.048 -0.048 0.000 1.293 48 H CB 0.459 30.192 29.762 -0.048 0.000 1.372 48 H HN 0.629 nan 8.280 nan 0.000 0.501 49 K N 0.091 120.579 120.400 0.147 0.000 2.020 49 K HA -0.164 4.154 4.320 -0.002 0.000 0.212 49 K C 1.708 178.335 176.600 0.045 0.000 1.050 49 K CA 2.141 58.479 56.287 0.085 0.000 0.929 49 K CB -0.027 32.495 32.500 0.036 0.000 0.714 49 K HN 0.262 nan 8.250 nan 0.000 0.443 50 D N 0.211 120.626 120.400 0.025 0.000 2.183 50 D HA -0.098 4.541 4.640 -0.002 0.000 0.203 50 D C 2.029 178.380 176.300 0.084 0.000 0.969 50 D CA 0.833 54.865 54.000 0.053 0.000 0.842 50 D CB -0.029 40.773 40.800 0.005 0.000 0.957 50 D HN 0.097 nan 8.370 nan 0.000 0.484 51 V N 0.759 120.662 119.914 -0.017 0.000 2.307 51 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 51 V C 2.707 178.765 176.094 -0.061 0.000 1.045 51 V CA 1.187 63.450 62.300 -0.063 0.000 1.024 51 V CB -0.549 31.183 31.823 -0.153 0.000 0.651 51 V HN 0.275 nan 8.190 nan 0.000 0.449 52 C N -0.437 118.770 119.300 -0.154 0.000 2.425 52 C HA -0.162 4.296 4.460 -0.002 0.000 0.277 52 C C 2.573 177.640 174.990 0.128 0.000 1.280 52 C CA 1.163 60.102 59.018 -0.132 0.000 1.744 52 C CB -1.187 26.352 27.740 -0.335 0.000 1.989 52 C HN 0.671 nan 8.230 nan 0.000 0.491 53 F N 1.633 121.584 119.950 0.002 0.000 2.075 53 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 53 F C 2.232 178.052 175.800 0.032 0.000 1.113 53 F CA 1.883 59.900 58.000 0.028 0.000 1.218 53 F CB -0.600 38.397 39.000 -0.006 0.000 0.984 53 F HN 0.025 nan 8.300 nan 0.000 0.472 54 V N 0.674 120.604 119.914 0.026 0.000 2.392 54 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 54 V C 2.665 178.700 176.094 -0.098 0.000 1.059 54 V CA 1.806 64.058 62.300 -0.080 0.000 1.051 54 V CB -1.581 30.262 31.823 0.032 0.000 0.658 54 V HN 0.513 nan 8.190 nan 0.000 0.455 55 A N 0.047 122.866 122.820 -0.002 0.000 2.168 55 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 55 A C 2.227 179.840 177.584 0.049 0.000 1.152 55 A CA 1.839 53.915 52.037 0.065 0.000 0.716 55 A CB -0.442 18.672 19.000 0.190 0.000 0.794 55 A HN 0.654 nan 8.150 nan 0.000 0.465 56 T N -4.800 109.740 114.554 -0.023 0.000 2.958 56 T HA 0.229 4.577 4.350 -0.002 0.000 0.256 56 T C 0.852 175.464 174.700 -0.147 0.000 0.983 56 T CA 0.574 62.644 62.100 -0.050 0.000 0.924 56 T CB -0.403 68.478 68.868 0.021 0.000 1.136 56 T HN 0.182 nan 8.240 nan 0.000 0.506 57 S N 1.534 117.038 115.700 -0.326 0.000 2.552 57 S HA 0.062 4.530 4.470 -0.002 0.000 0.289 57 S C 0.889 175.382 174.600 -0.178 0.000 1.304 57 S CA -0.200 57.771 58.200 -0.383 0.000 1.063 57 S CB 0.636 63.400 63.200 -0.727 0.000 0.848 57 S HN 0.478 nan 8.310 nan 0.000 0.499 58 E N 3.296 123.429 120.200 -0.112 0.000 2.371 58 E HA 0.043 4.392 4.350 -0.002 0.000 0.194 58 E C 1.278 177.857 176.600 -0.034 0.000 1.012 58 E CA 0.648 57.019 56.400 -0.049 0.000 0.860 58 E CB 0.112 29.797 29.700 -0.024 0.000 0.811 58 E HN 0.628 nan 8.360 nan 0.000 0.502 59 K N 0.328 120.698 120.400 -0.049 0.000 2.487 59 K HA 0.138 4.457 4.320 -0.002 0.000 0.192 59 K C 0.019 176.609 176.600 -0.016 0.000 1.027 59 K CA 0.261 56.538 56.287 -0.017 0.000 1.054 59 K CB 0.277 32.779 32.500 0.004 0.000 0.824 59 K HN 0.105 nan 8.250 nan 0.000 0.510 60 L N 0.250 121.450 121.223 -0.039 0.000 2.334 60 L HA 0.326 4.664 4.340 -0.002 0.000 0.273 60 L C -0.113 176.763 176.870 0.010 0.000 1.013 60 L CA -0.799 54.030 54.840 -0.019 0.000 0.816 60 L CB 1.885 43.909 42.059 -0.058 0.000 1.278 60 L HN -0.151 nan 8.230 nan 0.000 0.431 61 S N 0.677 116.403 115.700 0.044 0.000 2.513 61 S HA 0.344 4.812 4.470 -0.002 0.000 0.299 61 S C 0.183 174.852 174.600 0.114 0.000 1.087 61 S CA -0.618 57.623 58.200 0.068 0.000 1.012 61 S CB 1.895 65.139 63.200 0.073 0.000 1.044 61 S HN 0.712 nan 8.310 nan 0.000 0.485 62 K N 2.865 123.303 120.400 0.063 0.000 2.358 62 K HA 0.334 4.653 4.320 -0.002 0.000 0.197 62 K C -0.353 176.197 176.600 -0.084 0.000 1.025 62 K CA 0.055 56.367 56.287 0.043 0.000 1.104 62 K CB 0.295 32.681 32.500 -0.189 0.000 0.855 62 K HN 0.530 nan 8.250 nan 0.000 0.531 63 V N 2.888 122.766 119.914 -0.060 0.000 2.458 63 V HA -0.002 4.117 4.120 -0.002 0.000 0.287 63 V C 1.021 176.921 176.094 -0.324 0.000 1.009 63 V CA 0.442 62.657 62.300 -0.142 0.000 1.091 63 V CB 0.803 32.601 31.823 -0.043 0.000 0.960 63 V HN 0.325 nan 8.190 nan 0.000 0.476 64 R N 2.448 122.612 120.500 -0.560 0.000 2.235 64 R HA -0.077 4.262 4.340 -0.002 0.000 0.213 64 R C 2.136 178.264 176.300 -0.287 0.000 1.059 64 R CA 1.167 56.783 56.100 -0.807 0.000 0.997 64 R CB -0.227 29.626 30.300 -0.745 0.000 0.884 64 R HN 0.933 nan 8.270 nan 0.000 0.462 65 T N -1.456 113.005 114.554 -0.157 0.000 3.023 65 T HA -0.001 4.347 4.350 -0.002 0.000 0.266 65 T C 0.942 175.641 174.700 -0.003 0.000 1.093 65 T CA 0.100 62.166 62.100 -0.056 0.000 1.129 65 T CB 0.005 68.850 68.868 -0.039 0.000 0.899 65 T HN 0.056 nan 8.240 nan 0.000 0.491 66 R N 2.375 122.883 120.500 0.013 0.000 2.522 66 R HA 0.162 4.500 4.340 -0.002 0.000 0.284 66 R C 0.313 176.673 176.300 0.101 0.000 1.032 66 R CA -0.184 55.955 56.100 0.064 0.000 1.049 66 R CB 0.336 30.690 30.300 0.089 0.000 0.956 66 R HN 0.513 nan 8.270 nan 0.000 0.422 67 Q N 1.150 120.996 119.800 0.077 0.000 2.289 67 Q HA 0.108 4.446 4.340 -0.002 0.000 0.273 67 Q C 0.626 176.679 176.000 0.090 0.000 1.029 67 Q CA 1.099 56.948 55.803 0.076 0.000 0.896 67 Q CB 0.578 29.346 28.738 0.049 0.000 1.182 67 Q HN 0.904 nan 8.270 nan 0.000 0.385 68 G N 3.715 112.574 108.800 0.098 0.000 2.211 68 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.201 68 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.201 68 G C -0.318 174.638 174.900 0.094 0.000 0.997 68 G CA -0.250 44.897 45.100 0.078 0.000 0.652 68 G HN 0.644 nan 8.290 nan 0.000 0.500 69 F N 4.602 124.566 119.950 0.023 0.000 2.543 69 F HA 0.478 5.004 4.527 -0.002 0.000 0.375 69 F C -1.220 174.600 175.800 0.033 0.000 1.075 69 F CA -1.589 56.425 58.000 0.023 0.000 1.225 69 F CB 0.794 39.804 39.000 0.018 0.000 1.099 69 F HN -0.014 nan 8.300 nan 0.000 0.561 70 P HA -0.005 nan 4.420 nan 0.000 0.264 70 P C -0.912 176.335 177.300 -0.088 0.000 1.537 70 P CA 0.039 62.987 63.100 -0.254 0.000 1.189 70 P CB 0.356 31.863 31.700 -0.322 0.000 1.687 71 E N 2.033 122.329 120.200 0.159 0.000 2.289 71 E HA 0.162 4.510 4.350 -0.002 0.000 0.278 71 E C 0.950 177.712 176.600 0.271 0.000 1.032 71 E CA -0.247 56.309 56.400 0.260 0.000 0.854 71 E CB 0.587 30.479 29.700 0.320 0.000 1.046 71 E HN 0.327 nan 8.360 nan 0.000 0.409 72 L N 1.907 123.227 121.223 0.161 0.000 2.509 72 L HA 0.169 4.508 4.340 -0.002 0.000 0.222 72 L C 0.513 177.310 176.870 -0.121 0.000 1.123 72 L CA 0.127 55.043 54.840 0.126 0.000 0.856 72 L CB -0.234 41.874 42.059 0.081 0.000 0.985 72 L HN 0.440 nan 8.230 nan 0.000 0.456 73 S N -2.568 112.894 115.700 -0.397 0.000 2.607 73 S HA 0.619 5.087 4.470 -0.002 0.000 0.273 73 S C 0.466 174.477 174.600 -0.982 0.000 1.148 73 S CA -0.265 57.380 58.200 -0.925 0.000 0.833 73 S CB 1.972 64.918 63.200 -0.423 0.000 1.130 73 S HN -0.053 nan 8.310 nan 0.000 0.470 74 A N 2.058 124.264 122.820 -1.024 0.000 1.883 74 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 74 A C 2.417 179.926 177.584 -0.125 0.000 1.186 74 A CA 2.523 54.372 52.037 -0.313 0.000 0.624 74 A CB -1.758 17.180 19.000 -0.105 0.000 0.822 74 A HN 1.687 nan 8.150 nan 0.000 0.444 75 S N -0.291 115.320 115.700 -0.149 0.000 2.370 75 S HA -0.056 4.413 4.470 -0.002 0.000 0.226 75 S C 2.037 176.610 174.600 -0.044 0.000 1.033 75 S CA 1.606 59.763 58.200 -0.072 0.000 1.011 75 S CB -1.296 61.860 63.200 -0.073 0.000 0.852 75 S HN 0.768 nan 8.310 nan 0.000 0.457 76 G N 1.643 110.403 108.800 -0.067 0.000 2.432 76 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.219 76 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.219 76 G C 1.485 176.410 174.900 0.041 0.000 1.135 76 G CA 1.028 46.124 45.100 -0.007 0.000 0.767 76 G HN 0.581 nan 8.290 nan 0.000 0.550 77 K N 0.086 120.522 120.400 0.060 0.000 2.097 77 K HA -0.012 4.306 4.320 -0.002 0.000 0.205 77 K C 2.519 179.159 176.600 0.067 0.000 1.050 77 K CA 1.176 57.532 56.287 0.115 0.000 0.938 77 K CB -0.155 32.465 32.500 0.200 0.000 0.718 77 K HN 0.247 nan 8.250 nan 0.000 0.442 78 Q N -0.690 119.136 119.800 0.043 0.000 2.172 78 Q HA 0.141 4.480 4.340 -0.002 0.000 0.200 78 Q C 1.804 177.814 176.000 0.015 0.000 0.964 78 Q CA 1.387 57.206 55.803 0.027 0.000 0.855 78 Q CB -0.070 28.680 28.738 0.020 0.000 0.918 78 Q HN 0.408 nan 8.270 nan 0.000 0.444 79 A N 0.196 123.024 122.820 0.013 0.000 2.119 79 A HA 0.051 4.369 4.320 -0.002 0.000 0.217 79 A C 2.079 179.660 177.584 -0.006 0.000 1.153 79 A CA 1.204 53.245 52.037 0.007 0.000 0.692 79 A CB -0.549 18.458 19.000 0.011 0.000 0.799 79 A HN 0.340 nan 8.150 nan 0.000 0.458 80 A N 0.698 123.513 122.820 -0.008 0.000 2.119 80 A HA -0.041 4.277 4.320 -0.002 0.000 0.217 80 A C 1.893 179.454 177.584 -0.038 0.000 1.153 80 A CA 1.698 53.711 52.037 -0.041 0.000 0.692 80 A CB -0.339 18.637 19.000 -0.039 0.000 0.799 80 A HN 0.634 nan 8.150 nan 0.000 0.458 81 K N 0.026 120.417 120.400 -0.015 0.000 2.366 81 K HA 0.393 4.712 4.320 -0.002 0.000 0.198 81 K C 0.774 177.366 176.600 -0.014 0.000 1.044 81 K CA 0.809 57.088 56.287 -0.012 0.000 0.973 81 K CB -0.626 31.874 32.500 -0.001 0.000 0.767 81 K HN 0.245 nan 8.250 nan 0.000 0.475 82 A N 1.724 124.535 122.820 -0.016 0.000 2.406 82 A HA 0.124 4.442 4.320 -0.002 0.000 0.243 82 A C -0.335 177.239 177.584 -0.015 0.000 1.082 82 A CA -0.458 51.570 52.037 -0.015 0.000 0.786 82 A CB 0.122 19.114 19.000 -0.013 0.000 1.029 82 A HN 0.371 nan 8.150 nan 0.000 0.495 83 K N 1.919 122.314 120.400 -0.009 0.000 2.447 83 K HA 0.152 4.470 4.320 -0.002 0.000 0.281 83 K C -2.071 174.529 176.600 -0.000 0.000 1.031 83 K CA -0.993 55.293 56.287 -0.002 0.000 1.019 83 K CB 0.257 32.761 32.500 0.006 0.000 0.918 83 K HN 0.545 nan 8.250 nan 0.000 0.476 84 P HA 0.054 nan 4.420 nan 0.000 0.275 84 P C -0.684 176.631 177.300 0.024 0.000 1.228 84 P CA -0.345 62.753 63.100 -0.003 0.000 0.786 84 P CB 1.183 32.877 31.700 -0.010 0.000 0.927 85 T N -1.292 113.261 114.554 -0.001 0.000 2.922 85 T HA 0.350 4.698 4.350 -0.002 0.000 0.281 85 T C 1.263 175.984 174.700 0.034 0.000 1.005 85 T CA -0.665 61.438 62.100 0.006 0.000 0.982 85 T CB 0.212 69.016 68.868 -0.107 0.000 1.158 85 T HN 0.354 nan 8.240 nan 0.000 0.566 86 F N -0.352 119.669 119.950 0.119 0.000 2.373 86 F HA 0.013 4.538 4.527 -0.003 0.000 0.300 86 F C 2.070 178.069 175.800 0.332 0.000 1.080 86 F CA 0.559 58.687 58.000 0.213 0.000 1.417 86 F CB -1.229 37.846 39.000 0.124 0.000 1.070 86 F HN 0.296 nan 8.300 nan 0.000 0.546 87 V N 1.239 121.032 119.914 -0.202 0.000 2.594 87 V HA -0.202 3.916 4.120 -0.002 0.000 0.253 87 V C 1.038 177.128 176.094 -0.007 0.000 1.069 87 V CA 2.364 64.624 62.300 -0.067 0.000 1.082 87 V CB -0.515 31.163 31.823 -0.242 0.000 0.680 87 V HN 0.402 nan 8.190 nan 0.000 0.469 88 D N -0.153 120.237 120.400 -0.017 0.000 2.463 88 D HA 0.288 4.927 4.640 -0.002 0.000 0.224 88 D C 0.231 176.534 176.300 0.004 0.000 1.174 88 D CA 0.138 54.095 54.000 -0.073 0.000 0.829 88 D CB 0.404 41.126 40.800 -0.130 0.000 0.993 88 D HN 0.440 nan 8.370 nan 0.000 0.497 89 M N 0.135 119.827 119.600 0.152 0.000 2.644 89 M HA 0.298 4.777 4.480 -0.002 0.000 0.316 89 M C -0.308 176.127 176.300 0.226 0.000 1.200 89 M CA -0.748 54.667 55.300 0.193 0.000 0.944 89 M CB 2.075 34.841 32.600 0.278 0.000 1.691 89 M HN -0.330 nan 8.290 nan 0.000 0.471 90 D N 1.079 121.579 120.400 0.168 0.000 2.384 90 D HA 0.528 5.167 4.640 -0.002 0.000 0.250 90 D C -2.445 173.949 176.300 0.157 0.000 1.029 90 D CA -1.399 52.691 54.000 0.149 0.000 0.990 90 D CB 1.107 41.961 40.800 0.091 0.000 1.175 90 D HN 0.153 nan 8.370 nan 0.000 0.532 91 P HA 0.156 nan 4.420 nan 0.000 0.272 91 P C -1.855 175.487 177.300 0.071 0.000 1.223 91 P CA -0.760 62.402 63.100 0.104 0.000 0.784 91 P CB 0.366 32.106 31.700 0.067 0.000 0.923 92 P HA 0.111 nan 4.420 nan 0.000 0.261 92 P C 0.481 177.828 177.300 0.079 0.000 1.268 92 P CA 0.485 63.617 63.100 0.053 0.000 0.833 92 P CB 0.500 32.208 31.700 0.012 0.000 1.231 93 E N -0.615 119.644 120.200 0.098 0.000 2.106 93 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 93 E C 2.116 178.825 176.600 0.182 0.000 0.984 93 E CA 0.862 57.340 56.400 0.131 0.000 0.806 93 E CB -0.791 28.981 29.700 0.119 0.000 0.750 93 E HN 0.469 nan 8.360 nan 0.000 0.458 94 H N 0.312 119.442 119.070 0.100 0.000 2.254 94 H HA -0.160 4.394 4.556 -0.002 0.000 0.294 94 H C 1.787 177.124 175.328 0.014 0.000 1.071 94 H CA 1.712 57.819 56.048 0.098 0.000 1.228 94 H CB 0.033 29.816 29.762 0.035 0.000 1.358 94 H HN 0.113 nan 8.280 nan 0.000 0.495 95 M N 0.298 119.742 119.600 -0.260 0.000 2.279 95 M HA -0.158 4.320 4.480 -0.002 0.000 0.264 95 M C 2.254 178.433 176.300 -0.201 0.000 1.062 95 M CA 1.167 56.264 55.300 -0.337 0.000 1.099 95 M CB -1.417 31.091 32.600 -0.154 0.000 1.394 95 M HN 0.497 nan 8.290 nan 0.000 0.426 96 H N -0.391 118.592 119.070 -0.145 0.000 2.353 96 H HA -0.169 4.385 4.556 -0.003 0.000 0.300 96 H C 2.044 177.304 175.328 -0.113 0.000 1.090 96 H CA 1.977 57.967 56.048 -0.097 0.000 1.327 96 H CB 0.239 29.978 29.762 -0.038 0.000 1.383 96 H HN 0.496 nan 8.280 nan 0.000 0.508 97 Q N 0.449 120.188 119.800 -0.101 0.000 2.163 97 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 97 Q C 2.574 178.358 176.000 -0.359 0.000 0.954 97 Q CA 0.567 56.298 55.803 -0.120 0.000 0.851 97 Q CB 0.133 28.945 28.738 0.122 0.000 0.928 97 Q HN 0.304 nan 8.270 nan 0.000 0.459 98 R N 0.283 120.379 120.500 -0.675 0.000 2.096 98 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 98 R C 2.247 178.172 176.300 -0.625 0.000 1.127 98 R CA 1.790 57.185 56.100 -1.174 0.000 0.968 98 R CB -0.250 29.305 30.300 -1.243 0.000 0.861 98 R HN 0.332 nan 8.270 nan 0.000 0.440 99 S N -0.028 115.421 115.700 -0.418 0.000 2.469 99 S HA -0.135 4.333 4.470 -0.002 0.000 0.238 99 S C 1.910 176.387 174.600 -0.206 0.000 0.998 99 S CA 1.102 59.144 58.200 -0.264 0.000 0.957 99 S CB -0.206 62.865 63.200 -0.214 0.000 0.764 99 S HN 0.360 nan 8.310 nan 0.000 0.514 100 M N 1.310 120.775 119.600 -0.225 0.000 2.229 100 M HA 0.007 4.486 4.480 -0.002 0.000 0.264 100 M C 1.994 178.252 176.300 -0.070 0.000 1.063 100 M CA 1.408 56.624 55.300 -0.140 0.000 1.114 100 M CB -0.370 32.157 32.600 -0.122 0.000 1.387 100 M HN 0.473 nan 8.290 nan 0.000 0.420 101 V N -4.219 115.658 119.914 -0.062 0.000 3.605 101 V HA 0.141 4.259 4.120 -0.002 0.000 0.284 101 V C 1.514 177.705 176.094 0.161 0.000 1.386 101 V CA 0.304 62.646 62.300 0.070 0.000 1.053 101 V CB -0.357 31.574 31.823 0.181 0.000 0.857 101 V HN 0.307 nan 8.190 nan 0.000 0.436 102 E N 1.867 122.094 120.200 0.045 0.000 2.118 102 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 102 E C -0.259 176.419 176.600 0.129 0.000 0.992 102 E CA 2.088 58.554 56.400 0.111 0.000 0.804 102 E CB -1.017 28.655 29.700 -0.047 0.000 0.741 102 E HN 0.529 nan 8.360 nan 0.000 0.458 103 P HA -0.161 nan 4.420 nan 0.000 0.217 103 P C 0.925 178.191 177.300 -0.057 0.000 1.151 103 P CA 1.760 64.851 63.100 -0.016 0.000 0.849 103 P CB -0.015 31.661 31.700 -0.039 0.000 0.787 104 T N -2.070 112.398 114.554 -0.144 0.000 3.035 104 T HA -0.014 4.334 4.350 -0.002 0.000 0.268 104 T C 0.781 175.218 174.700 -0.438 0.000 1.109 104 T CA 0.956 62.845 62.100 -0.352 0.000 1.119 104 T CB -0.609 67.918 68.868 -0.568 0.000 0.900 104 T HN 0.086 nan 8.240 nan 0.000 0.503 105 F N 1.694 121.656 119.950 0.020 0.000 2.664 105 F HA 0.224 4.750 4.527 -0.002 0.000 0.303 105 F C 1.543 177.383 175.800 0.066 0.000 1.092 105 F CA -0.729 57.300 58.000 0.048 0.000 1.305 105 F CB -0.572 38.460 39.000 0.053 0.000 1.054 105 F HN 0.006 nan 8.300 nan 0.000 0.565 106 T N -2.260 112.374 114.554 0.133 0.000 2.856 106 T HA 0.102 4.450 4.350 -0.002 0.000 0.306 106 T C -1.604 173.073 174.700 -0.038 0.000 1.062 106 T CA -1.449 60.679 62.100 0.045 0.000 1.083 106 T CB 1.257 70.120 68.868 -0.010 0.000 0.984 106 T HN -0.162 nan 8.240 nan 0.000 0.542 107 P HA -0.134 nan 4.420 nan 0.000 0.217 107 P C 1.446 178.679 177.300 -0.112 0.000 1.151 107 P CA 1.152 64.090 63.100 -0.271 0.000 0.849 107 P CB 0.112 31.569 31.700 -0.404 0.000 0.787 108 E N -0.354 119.795 120.200 -0.086 0.000 2.112 108 E HA -0.074 4.274 4.350 -0.002 0.000 0.190 108 E C 1.946 178.525 176.600 -0.036 0.000 0.979 108 E CA 1.263 57.631 56.400 -0.053 0.000 0.814 108 E CB -1.099 28.572 29.700 -0.048 0.000 0.762 108 E HN 0.041 nan 8.360 nan 0.000 0.460 109 A N 0.104 122.901 122.820 -0.038 0.000 1.933 109 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 109 A C 2.428 179.998 177.584 -0.023 0.000 1.175 109 A CA 1.631 53.643 52.037 -0.041 0.000 0.628 109 A CB -0.688 18.274 19.000 -0.063 0.000 0.814 109 A HN 0.199 nan 8.150 nan 0.000 0.444 110 V N -0.043 119.870 119.914 -0.002 0.000 2.515 110 V HA -0.218 3.900 4.120 -0.002 0.000 0.250 110 V C 2.348 178.460 176.094 0.031 0.000 1.058 110 V CA 2.151 64.472 62.300 0.034 0.000 1.064 110 V CB -0.602 31.268 31.823 0.079 0.000 0.675 110 V HN 0.534 nan 8.190 nan 0.000 0.461 111 K N 0.290 120.695 120.400 0.009 0.000 2.148 111 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 111 K C 1.840 178.450 176.600 0.016 0.000 1.050 111 K CA 1.325 57.618 56.287 0.010 0.000 0.942 111 K CB -0.201 32.295 32.500 -0.006 0.000 0.724 111 K HN 0.408 nan 8.250 nan 0.000 0.446 112 N N 0.757 119.462 118.700 0.009 0.000 2.457 112 N HA -0.039 4.699 4.740 -0.002 0.000 0.180 112 N C 1.361 176.892 175.510 0.034 0.000 1.050 112 N CA 0.728 53.785 53.050 0.012 0.000 0.906 112 N CB 0.136 38.619 38.487 -0.006 0.000 0.968 112 N HN 0.159 nan 8.380 nan 0.000 0.445 113 L N 0.188 121.441 121.223 0.050 0.000 2.558 113 L HA 0.045 4.383 4.340 -0.002 0.000 0.225 113 L C 2.168 179.116 176.870 0.130 0.000 1.128 113 L CA 0.135 55.040 54.840 0.108 0.000 0.868 113 L CB 0.008 42.135 42.059 0.113 0.000 1.006 113 L HN -0.003 nan 8.230 nan 0.000 0.454 114 Q N 1.347 121.194 119.800 0.078 0.000 2.077 114 Q HA -0.181 4.157 4.340 -0.002 0.000 0.206 114 Q C -0.615 175.418 176.000 0.055 0.000 0.989 114 Q CA 2.214 58.052 55.803 0.059 0.000 0.853 114 Q CB -1.138 27.626 28.738 0.042 0.000 0.907 114 Q HN 0.208 nan 8.270 nan 0.000 0.418 115 P HA -0.160 nan 4.420 nan 0.000 0.216 115 P C 0.696 178.048 177.300 0.087 0.000 1.150 115 P CA 1.262 64.399 63.100 0.062 0.000 0.837 115 P CB -0.284 31.454 31.700 0.062 0.000 0.786 116 Y N 0.261 120.571 120.300 0.016 0.000 2.163 116 Y HA -0.131 4.418 4.550 -0.002 0.000 0.288 116 Y C 2.012 177.933 175.900 0.036 0.000 1.136 116 Y CA 1.251 59.365 58.100 0.025 0.000 1.147 116 Y CB -1.073 37.401 38.460 0.025 0.000 0.987 116 Y HN -0.182 nan 8.280 nan 0.000 0.509 117 I N 0.266 120.696 120.570 -0.233 0.000 2.208 117 I HA -0.328 3.840 4.170 -0.002 0.000 0.245 117 I C 2.457 178.454 176.117 -0.199 0.000 1.097 117 I CA 1.822 62.952 61.300 -0.284 0.000 1.363 117 I CB -0.490 37.469 38.000 -0.069 0.000 1.051 117 I HN 0.272 nan 8.210 nan 0.000 0.413 118 Q N 1.691 121.432 119.800 -0.098 0.000 2.050 118 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 118 Q C 2.255 178.211 176.000 -0.074 0.000 0.980 118 Q CA 1.907 57.674 55.803 -0.060 0.000 0.840 118 Q CB -0.231 28.494 28.738 -0.022 0.000 0.898 118 Q HN 0.503 nan 8.270 nan 0.000 0.424 119 R N -1.292 119.161 120.500 -0.079 0.000 2.096 119 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 119 R C 2.045 178.302 176.300 -0.073 0.000 1.127 119 R CA 1.738 57.806 56.100 -0.054 0.000 0.968 119 R CB -1.050 29.245 30.300 -0.007 0.000 0.861 119 R HN 0.121 nan 8.270 nan 0.000 0.440 120 T N 1.409 115.854 114.554 -0.181 0.000 2.708 120 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 120 T C 2.074 176.735 174.700 -0.066 0.000 1.037 120 T CA 1.519 63.534 62.100 -0.143 0.000 1.146 120 T CB -0.197 68.472 68.868 -0.332 0.000 0.865 120 T HN 0.045 nan 8.240 nan 0.000 0.435 121 V N 2.061 121.930 119.914 -0.074 0.000 2.343 121 V HA -0.172 3.946 4.120 -0.002 0.000 0.247 121 V C 2.360 178.492 176.094 0.063 0.000 1.051 121 V CA 1.765 64.085 62.300 0.033 0.000 1.036 121 V CB -0.573 31.265 31.823 0.023 0.000 0.654 121 V HN 0.418 nan 8.190 nan 0.000 0.451 122 D N -0.047 120.347 120.400 -0.009 0.000 2.117 122 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 122 D C 1.909 178.198 176.300 -0.019 0.000 0.987 122 D CA 1.360 55.337 54.000 -0.039 0.000 0.829 122 D CB -0.338 40.433 40.800 -0.048 0.000 0.961 122 D HN 0.415 nan 8.370 nan 0.000 0.460 123 D N 0.075 120.484 120.400 0.014 0.000 2.117 123 D HA -0.060 4.579 4.640 -0.002 0.000 0.198 123 D C 2.280 178.622 176.300 0.069 0.000 0.982 123 D CA 0.377 54.404 54.000 0.045 0.000 0.828 123 D CB -0.250 40.598 40.800 0.080 0.000 0.967 123 D HN 0.221 nan 8.370 nan 0.000 0.464 124 L N 0.055 121.333 121.223 0.091 0.000 2.156 124 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 124 L C 2.388 179.343 176.870 0.141 0.000 1.095 124 L CA 0.391 55.312 54.840 0.135 0.000 0.770 124 L CB -0.170 41.974 42.059 0.141 0.000 0.914 124 L HN 0.040 nan 8.230 nan 0.000 0.439 125 L N -0.477 120.780 121.223 0.056 0.000 2.056 125 L HA -0.186 4.152 4.340 -0.002 0.000 0.207 125 L C 2.614 179.453 176.870 -0.053 0.000 1.078 125 L CA 0.971 55.746 54.840 -0.109 0.000 0.749 125 L CB -0.370 41.517 42.059 -0.288 0.000 0.901 125 L HN 0.216 nan 8.230 nan 0.000 0.433 126 E N 0.410 120.578 120.200 -0.053 0.000 2.110 126 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 126 E C 2.155 178.774 176.600 0.032 0.000 0.988 126 E CA 1.465 57.850 56.400 -0.026 0.000 0.804 126 E CB -0.030 29.656 29.700 -0.024 0.000 0.745 126 E HN 0.406 nan 8.360 nan 0.000 0.458 127 Q N -0.548 119.283 119.800 0.051 0.000 2.084 127 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 127 Q C 2.252 178.295 176.000 0.072 0.000 0.978 127 Q CA 1.672 57.518 55.803 0.071 0.000 0.844 127 Q CB -0.224 28.567 28.738 0.089 0.000 0.898 127 Q HN 0.397 nan 8.270 nan 0.000 0.426 128 M N 0.652 120.285 119.600 0.054 0.000 2.296 128 M HA -0.158 4.321 4.480 -0.002 0.000 0.265 128 M C 2.042 178.371 176.300 0.047 0.000 1.064 128 M CA 1.303 56.619 55.300 0.026 0.000 1.109 128 M CB 0.106 32.657 32.600 -0.082 0.000 1.396 128 M HN -0.065 nan 8.290 nan 0.000 0.430 129 K N -0.152 120.293 120.400 0.075 0.000 2.228 129 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 129 K C 0.541 177.252 176.600 0.185 0.000 1.051 129 K CA 0.886 57.269 56.287 0.161 0.000 0.960 129 K CB 0.199 32.803 32.500 0.173 0.000 0.743 129 K HN 0.245 nan 8.250 nan 0.000 0.458 130 Q N 1.007 120.880 119.800 0.122 0.000 2.642 130 Q HA 0.030 4.369 4.340 -0.002 0.000 0.319 130 Q C -0.528 175.530 176.000 0.097 0.000 1.030 130 Q CA 0.285 56.148 55.803 0.099 0.000 0.943 130 Q CB 0.257 29.038 28.738 0.073 0.000 1.323 130 Q HN 0.425 nan 8.270 nan 0.000 0.419 131 K N -4.218 116.256 120.400 0.123 0.000 2.434 131 K HA 0.203 4.522 4.320 -0.002 0.000 0.170 131 K C 0.915 177.565 176.600 0.083 0.000 1.738 131 K CA 0.014 56.355 56.287 0.091 0.000 1.027 131 K CB -0.508 32.041 32.500 0.082 0.000 1.595 131 K HN 0.169 nan 8.250 nan 0.000 0.546 132 G N 1.767 110.656 108.800 0.149 0.000 2.551 132 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.383 132 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.383 132 G C 0.383 175.140 174.900 -0.239 0.000 1.370 132 G CA 0.806 45.926 45.100 0.034 0.000 0.940 132 G HN 0.572 nan 8.290 nan 0.000 0.524 133 C N 0.192 119.295 119.300 -0.328 0.000 3.061 133 C HA 0.710 5.169 4.460 -0.002 0.000 0.249 133 C C 1.130 176.003 174.990 -0.195 0.000 2.060 133 C CA -0.428 58.381 59.018 -0.349 0.000 1.649 133 C CB -0.619 26.797 27.740 -0.540 0.000 3.268 133 C HN 1.392 nan 8.230 nan 0.000 0.457 134 A N 2.156 124.903 122.820 -0.123 0.000 2.569 134 A HA 0.221 4.540 4.320 -0.002 0.000 0.288 134 A C 1.045 178.584 177.584 -0.075 0.000 1.326 134 A CA 0.836 52.825 52.037 -0.079 0.000 0.978 134 A CB -0.547 18.424 19.000 -0.048 0.000 1.054 134 A HN 0.851 nan 8.150 nan 0.000 0.558 135 N N 0.379 119.031 118.700 -0.080 0.000 2.708 135 N HA -0.159 4.579 4.740 -0.002 0.000 0.251 135 N C 0.051 175.518 175.510 -0.072 0.000 1.017 135 N CA 1.723 54.732 53.050 -0.069 0.000 0.742 135 N CB -1.133 37.325 38.487 -0.049 0.000 0.943 135 N HN 1.527 nan 8.380 nan 0.000 0.539 136 G N 0.000 108.742 108.800 -0.097 0.000 2.078 136 G HA2 0.404 4.362 3.960 -0.002 0.000 0.297 136 G HA3 0.404 4.362 3.960 -0.002 0.000 0.297 136 G C -3.158 171.664 174.900 -0.130 0.000 1.370 136 G CA -0.698 44.347 45.100 -0.092 0.000 1.222 136 G HN 0.141 nan 8.290 nan 0.000 0.586 137 P HA 0.419 nan 4.420 nan 0.000 0.272 137 P C 0.485 177.720 177.300 -0.108 0.000 1.230 137 P CA -0.435 62.570 63.100 -0.159 0.000 0.788 137 P CB 1.315 32.944 31.700 -0.118 0.000 0.949 138 V N -1.724 118.134 119.914 -0.094 0.000 2.837 138 V HA 0.480 4.599 4.120 -0.002 0.000 0.310 138 V C -0.021 176.067 176.094 -0.010 0.000 1.059 138 V CA -0.834 61.452 62.300 -0.023 0.000 1.004 138 V CB 1.438 33.288 31.823 0.044 0.000 1.045 138 V HN 0.341 nan 8.190 nan 0.000 0.465 139 D N 1.994 122.395 120.400 0.001 0.000 2.339 139 D HA 0.167 4.806 4.640 -0.002 0.000 0.241 139 D C 0.649 176.963 176.300 0.023 0.000 1.183 139 D CA -0.116 53.885 54.000 0.002 0.000 0.859 139 D CB 1.243 42.042 40.800 -0.002 0.000 1.067 139 D HN 0.697 nan 8.370 nan 0.000 0.484 140 L N 4.253 125.493 121.223 0.028 0.000 2.191 140 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 140 L C 1.663 178.587 176.870 0.089 0.000 1.103 140 L CA 1.044 55.922 54.840 0.064 0.000 0.769 140 L CB 0.138 42.233 42.059 0.059 0.000 0.908 140 L HN 0.375 nan 8.230 nan 0.000 0.438 141 V N -0.079 119.860 119.914 0.043 0.000 2.270 141 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 141 V C 2.517 178.617 176.094 0.009 0.000 1.043 141 V CA 2.241 64.554 62.300 0.021 0.000 1.014 141 V CB -0.633 31.190 31.823 -0.001 0.000 0.645 141 V HN 0.477 nan 8.190 nan 0.000 0.447 142 K N -0.234 120.172 120.400 0.010 0.000 2.097 142 K HA -0.164 4.154 4.320 -0.002 0.000 0.205 142 K C 2.035 178.643 176.600 0.013 0.000 1.050 142 K CA 1.344 57.634 56.287 0.005 0.000 0.938 142 K CB 0.006 32.510 32.500 0.007 0.000 0.718 142 K HN 0.416 nan 8.250 nan 0.000 0.442 143 E N -0.947 119.278 120.200 0.043 0.000 2.299 143 E HA -0.079 4.269 4.350 -0.002 0.000 0.193 143 E C 1.113 177.788 176.600 0.126 0.000 0.998 143 E CA 0.702 57.142 56.400 0.067 0.000 0.851 143 E CB 0.204 29.948 29.700 0.073 0.000 0.795 143 E HN 0.327 nan 8.360 nan 0.000 0.492 144 F N -0.239 119.660 119.950 -0.085 0.000 1.975 144 F HA 0.348 4.874 4.527 -0.003 0.000 0.259 144 F C 1.947 177.675 175.800 -0.120 0.000 1.011 144 F CA 0.723 58.655 58.000 -0.113 0.000 1.196 144 F CB -0.516 38.423 39.000 -0.101 0.000 1.427 144 F HN -0.120 nan 8.300 nan 0.000 0.669 145 A N 1.605 124.360 122.820 -0.109 0.000 1.948 145 A HA -0.140 4.178 4.320 -0.002 0.000 0.220 145 A C 2.167 179.622 177.584 -0.215 0.000 1.177 145 A CA 2.015 53.933 52.037 -0.199 0.000 0.636 145 A CB -1.109 17.879 19.000 -0.020 0.000 0.815 145 A HN 0.534 nan 8.150 nan 0.000 0.449 146 L N -0.537 120.594 121.223 -0.154 0.000 2.049 146 L HA -0.018 4.321 4.340 -0.002 0.000 0.203 146 L C -0.705 176.052 176.870 -0.187 0.000 1.074 146 L CA 1.723 56.486 54.840 -0.127 0.000 0.749 146 L CB -1.332 40.686 42.059 -0.068 0.000 0.907 146 L HN 0.201 nan 8.230 nan 0.000 0.439 147 P HA -0.124 nan 4.420 nan 0.000 0.215 147 P C 2.053 179.011 177.300 -0.570 0.000 1.153 147 P CA 1.164 63.938 63.100 -0.543 0.000 0.853 147 P CB 0.085 31.386 31.700 -0.665 0.000 0.788 148 V N 1.770 121.367 119.914 -0.528 0.000 2.220 148 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 148 V C -0.211 175.747 176.094 -0.228 0.000 1.056 148 V CA 3.236 65.267 62.300 -0.448 0.000 1.016 148 V CB -2.528 28.894 31.823 -0.668 0.000 0.639 148 V HN 0.247 nan 8.190 nan 0.000 0.446 149 P HA -0.051 nan 4.420 nan 0.000 0.221 149 P C 1.752 179.031 177.300 -0.035 0.000 1.150 149 P CA 1.486 64.537 63.100 -0.081 0.000 0.800 149 P CB 0.020 31.673 31.700 -0.078 0.000 0.787 150 S N -0.388 115.297 115.700 -0.025 0.000 2.345 150 S HA -0.145 4.324 4.470 -0.002 0.000 0.220 150 S C 1.976 176.740 174.600 0.274 0.000 1.031 150 S CA 1.098 59.320 58.200 0.037 0.000 0.996 150 S CB -1.281 62.005 63.200 0.144 0.000 0.882 150 S HN 0.065 nan 8.310 nan 0.000 0.445 151 Y N 1.731 122.088 120.300 0.096 0.000 2.207 151 Y HA -0.032 4.517 4.550 -0.002 0.000 0.287 151 Y C 2.129 178.163 175.900 0.224 0.000 1.156 151 Y CA -0.187 58.020 58.100 0.179 0.000 1.182 151 Y CB -0.970 37.570 38.460 0.133 0.000 0.979 151 Y HN 0.230 nan 8.280 nan 0.000 0.521 152 I N -1.121 119.642 120.570 0.322 0.000 2.133 152 I HA -0.281 3.887 4.170 -0.002 0.000 0.238 152 I C 2.337 178.606 176.117 0.254 0.000 1.074 152 I CA 1.250 62.742 61.300 0.320 0.000 1.342 152 I CB -0.436 37.673 38.000 0.182 0.000 1.053 152 I HN 0.120 nan 8.210 nan 0.000 0.404 153 I N 0.140 120.791 120.570 0.136 0.000 2.226 153 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 153 I C 2.315 178.492 176.117 0.101 0.000 1.100 153 I CA 1.796 63.142 61.300 0.077 0.000 1.374 153 I CB -0.466 37.511 38.000 -0.039 0.000 1.057 153 I HN 0.100 nan 8.210 nan 0.000 0.413 154 Y N 0.825 121.191 120.300 0.109 0.000 2.145 154 Y HA -0.225 4.324 4.550 -0.002 0.000 0.286 154 Y C 2.769 178.715 175.900 0.077 0.000 1.145 154 Y CA 1.951 60.095 58.100 0.073 0.000 1.148 154 Y CB -1.495 36.978 38.460 0.021 0.000 0.981 154 Y HN 0.164 nan 8.280 nan 0.000 0.507 155 T N 0.500 115.216 114.554 0.271 0.000 2.788 155 T HA -0.159 4.189 4.350 -0.002 0.000 0.268 155 T C 2.173 176.915 174.700 0.069 0.000 1.044 155 T CA 1.289 63.484 62.100 0.159 0.000 1.139 155 T CB -0.540 68.440 68.868 0.187 0.000 0.867 155 T HN 0.219 nan 8.240 nan 0.000 0.454 156 L N 0.314 121.585 121.223 0.079 0.000 2.141 156 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 156 L C 2.417 179.309 176.870 0.037 0.000 1.094 156 L CA 0.978 55.824 54.840 0.010 0.000 0.763 156 L CB -0.523 41.538 42.059 0.003 0.000 0.908 156 L HN 0.277 nan 8.230 nan 0.000 0.437 157 L N -0.689 120.598 121.223 0.108 0.000 2.093 157 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 157 L C 1.563 178.502 176.870 0.114 0.000 1.085 157 L CA 1.288 56.207 54.840 0.132 0.000 0.755 157 L CB -0.389 41.791 42.059 0.201 0.000 0.904 157 L HN 0.534 nan 8.230 nan 0.000 0.435 158 G N -1.363 107.507 108.800 0.116 0.000 2.370 158 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.174 158 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.174 158 G C 0.032 175.000 174.900 0.113 0.000 1.002 158 G CA -0.324 44.829 45.100 0.089 0.000 0.730 158 G HN -0.010 nan 8.290 nan 0.000 0.497 159 V N 3.638 123.644 119.914 0.154 0.000 2.585 159 V HA 0.323 4.442 4.120 -0.002 0.000 0.296 159 V C -0.857 175.288 176.094 0.085 0.000 1.035 159 V CA -0.694 61.690 62.300 0.140 0.000 1.084 159 V CB 0.910 32.748 31.823 0.024 0.000 0.953 159 V HN 0.300 nan 8.190 nan 0.000 0.483 160 P HA 0.027 nan 4.420 nan 0.000 0.272 160 P C 0.655 177.987 177.300 0.055 0.000 1.223 160 P CA -0.230 62.920 63.100 0.084 0.000 0.784 160 P CB 0.698 32.447 31.700 0.081 0.000 0.923 161 F N 3.068 123.000 119.950 -0.031 0.000 2.091 161 F HA -0.255 4.271 4.527 -0.003 0.000 0.299 161 F C 1.992 177.737 175.800 -0.092 0.000 1.103 161 F CA 2.186 60.149 58.000 -0.061 0.000 1.228 161 F CB -0.603 38.384 39.000 -0.020 0.000 0.984 161 F HN 0.342 nan 8.300 nan 0.000 0.477 162 N N -0.558 118.091 118.700 -0.085 0.000 2.520 162 N HA -0.164 4.575 4.740 -0.002 0.000 0.185 162 N C 0.531 175.911 175.510 -0.217 0.000 1.068 162 N CA 1.343 54.297 53.050 -0.160 0.000 0.911 162 N CB -0.555 37.938 38.487 0.011 0.000 0.961 162 N HN 0.350 nan 8.380 nan 0.000 0.446 163 D N 0.486 120.752 120.400 -0.222 0.000 2.367 163 D HA 0.169 4.807 4.640 -0.002 0.000 0.207 163 D C 2.073 178.153 176.300 -0.367 0.000 1.034 163 D CA -0.134 53.734 54.000 -0.221 0.000 0.861 163 D CB 0.195 40.906 40.800 -0.148 0.000 0.943 163 D HN 0.220 nan 8.370 nan 0.000 0.515 164 L N 0.750 121.665 121.223 -0.513 0.000 2.012 164 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 164 L C 2.437 179.023 176.870 -0.474 0.000 1.073 164 L CA 1.365 55.814 54.840 -0.651 0.000 0.748 164 L CB -0.315 41.106 42.059 -1.064 0.000 0.891 164 L HN 0.041 nan 8.230 nan 0.000 0.431 165 E N -0.479 119.492 120.200 -0.381 0.000 2.058 165 E HA -0.295 4.053 4.350 -0.002 0.000 0.194 165 E C 2.199 178.777 176.600 -0.037 0.000 0.997 165 E CA 1.661 58.005 56.400 -0.094 0.000 0.801 165 E CB -0.201 29.467 29.700 -0.054 0.000 0.746 165 E HN 0.432 nan 8.360 nan 0.000 0.450 166 Y N 0.866 121.065 120.300 -0.168 0.000 2.200 166 Y HA -0.128 4.421 4.550 -0.002 0.000 0.290 166 Y C 1.885 177.691 175.900 -0.158 0.000 1.137 166 Y CA 1.463 59.481 58.100 -0.137 0.000 1.163 166 Y CB -0.147 38.226 38.460 -0.146 0.000 0.988 166 Y HN 0.025 nan 8.280 nan 0.000 0.518 167 L N -0.893 120.117 121.223 -0.355 0.000 2.275 167 L HA -0.184 4.155 4.340 -0.002 0.000 0.215 167 L C 2.205 178.972 176.870 -0.172 0.000 1.119 167 L CA 1.486 56.038 54.840 -0.481 0.000 0.790 167 L CB -0.717 40.799 42.059 -0.904 0.000 0.919 167 L HN 0.213 nan 8.230 nan 0.000 0.443 168 T N -0.357 114.179 114.554 -0.029 0.000 2.777 168 T HA -0.209 4.139 4.350 -0.002 0.000 0.266 168 T C 1.838 176.557 174.700 0.031 0.000 1.040 168 T CA 1.615 63.830 62.100 0.191 0.000 1.141 168 T CB -0.093 68.942 68.868 0.280 0.000 0.868 168 T HN 0.532 nan 8.240 nan 0.000 0.444 169 Q N 0.623 120.372 119.800 -0.086 0.000 2.119 169 Q HA -0.089 4.250 4.340 -0.002 0.000 0.201 169 Q C 2.227 178.134 176.000 -0.155 0.000 0.972 169 Q CA 0.978 56.713 55.803 -0.113 0.000 0.847 169 Q CB -0.229 28.429 28.738 -0.132 0.000 0.903 169 Q HN 0.257 nan 8.270 nan 0.000 0.433 170 Q N 0.845 120.482 119.800 -0.272 0.000 2.084 170 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 170 Q C 1.787 177.746 176.000 -0.068 0.000 0.978 170 Q CA 1.728 57.402 55.803 -0.216 0.000 0.844 170 Q CB -0.510 28.040 28.738 -0.314 0.000 0.898 170 Q HN 0.503 nan 8.270 nan 0.000 0.426 171 N N 0.616 119.309 118.700 -0.012 0.000 2.166 171 N HA -0.104 4.634 4.740 -0.002 0.000 0.186 171 N C 1.504 177.005 175.510 -0.015 0.000 1.019 171 N CA 1.474 54.534 53.050 0.016 0.000 0.856 171 N CB -0.191 38.320 38.487 0.040 0.000 0.993 171 N HN 0.214 nan 8.380 nan 0.000 0.426 172 A N 0.456 123.264 122.820 -0.021 0.000 1.972 172 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 172 A C 2.281 179.851 177.584 -0.023 0.000 1.169 172 A CA 0.963 52.985 52.037 -0.025 0.000 0.635 172 A CB -0.698 18.288 19.000 -0.023 0.000 0.810 172 A HN 0.398 nan 8.150 nan 0.000 0.446 173 I N -0.791 119.763 120.570 -0.027 0.000 2.361 173 I HA -0.269 3.899 4.170 -0.002 0.000 0.251 173 I C 2.686 178.799 176.117 -0.006 0.000 1.133 173 I CA 1.116 62.405 61.300 -0.019 0.000 1.413 173 I CB -0.321 37.664 38.000 -0.026 0.000 1.073 173 I HN 0.329 nan 8.210 nan 0.000 0.424 174 R N 0.395 120.896 120.500 0.001 0.000 2.073 174 R HA -0.143 4.195 4.340 -0.002 0.000 0.234 174 R C 2.123 178.424 176.300 0.002 0.000 1.134 174 R CA 2.062 58.170 56.100 0.014 0.000 0.952 174 R CB -0.722 29.596 30.300 0.031 0.000 0.850 174 R HN 0.459 nan 8.270 nan 0.000 0.433 175 T N -2.098 112.450 114.554 -0.011 0.000 3.086 175 T HA 0.049 4.398 4.350 -0.002 0.000 0.250 175 T C 0.475 175.166 174.700 -0.015 0.000 1.074 175 T CA -0.413 61.677 62.100 -0.016 0.000 0.988 175 T CB -0.203 68.649 68.868 -0.026 0.000 0.988 175 T HN -0.019 nan 8.240 nan 0.000 0.530 176 N N 1.220 119.913 118.700 -0.013 0.000 2.492 176 N HA 0.382 5.120 4.740 -0.002 0.000 0.260 176 N C 1.517 177.021 175.510 -0.010 0.000 1.215 176 N CA 0.588 53.631 53.050 -0.012 0.000 0.923 176 N CB 0.859 39.339 38.487 -0.011 0.000 1.092 176 N HN 0.156 nan 8.380 nan 0.000 0.448 177 G N 0.737 109.531 108.800 -0.009 0.000 2.402 177 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 177 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 177 G C 1.057 175.953 174.900 -0.007 0.000 1.162 177 G CA 1.018 46.113 45.100 -0.008 0.000 0.777 177 G HN 0.671 nan 8.290 nan 0.000 0.539 178 S N -0.011 115.685 115.700 -0.006 0.000 2.786 178 S HA 0.317 4.786 4.470 -0.002 0.000 0.223 178 S C 0.634 175.232 174.600 -0.003 0.000 0.956 178 S CA -0.138 58.059 58.200 -0.004 0.000 0.961 178 S CB 0.020 63.218 63.200 -0.004 0.000 0.784 178 S HN 0.037 nan 8.310 nan 0.000 0.519 179 S N 2.548 118.246 115.700 -0.004 0.000 2.480 179 S HA 0.414 4.883 4.470 -0.002 0.000 0.286 179 S C 0.353 174.953 174.600 -0.001 0.000 1.180 179 S CA -0.610 57.589 58.200 -0.002 0.000 1.075 179 S CB 1.228 64.427 63.200 -0.002 0.000 0.996 179 S HN 0.497 nan 8.310 nan 0.000 0.487 180 T N 2.593 117.148 114.554 0.002 0.000 2.748 180 T HA 0.210 4.559 4.350 -0.002 0.000 0.304 180 T C 1.639 176.341 174.700 0.003 0.000 1.041 180 T CA -0.053 62.048 62.100 0.002 0.000 1.033 180 T CB 0.443 69.313 68.868 0.004 0.000 0.995 180 T HN 0.703 nan 8.240 nan 0.000 0.536 181 A N 0.759 123.580 122.820 0.002 0.000 2.014 181 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 181 A C 2.391 179.979 177.584 0.007 0.000 1.163 181 A CA 0.854 52.893 52.037 0.003 0.000 0.652 181 A CB -0.323 18.678 19.000 0.001 0.000 0.808 181 A HN 0.681 nan 8.150 nan 0.000 0.449 182 R N 0.161 120.665 120.500 0.008 0.000 2.057 182 R HA -0.131 4.208 4.340 -0.002 0.000 0.229 182 R C 2.205 178.513 176.300 0.013 0.000 1.136 182 R CA 1.644 57.750 56.100 0.010 0.000 0.952 182 R CB -0.343 29.963 30.300 0.009 0.000 0.848 182 R HN 0.899 nan 8.270 nan 0.000 0.430 183 E N 0.027 120.235 120.200 0.013 0.000 2.204 183 E HA -0.087 4.261 4.350 -0.002 0.000 0.194 183 E C 1.733 178.344 176.600 0.017 0.000 0.989 183 E CA 1.063 57.472 56.400 0.015 0.000 0.824 183 E CB -0.104 29.603 29.700 0.012 0.000 0.756 183 E HN 0.223 nan 8.360 nan 0.000 0.477 184 A N 1.371 124.200 122.820 0.016 0.000 1.929 184 A HA -0.043 4.275 4.320 -0.002 0.000 0.216 184 A C 2.348 179.952 177.584 0.033 0.000 1.176 184 A CA 1.317 53.367 52.037 0.022 0.000 0.628 184 A CB -0.347 18.663 19.000 0.017 0.000 0.816 184 A HN 0.223 nan 8.150 nan 0.000 0.444 185 S N -0.331 115.384 115.700 0.025 0.000 2.387 185 S HA 0.066 4.534 4.470 -0.002 0.000 0.226 185 S C 2.274 176.889 174.600 0.025 0.000 1.026 185 S CA 0.947 59.161 58.200 0.024 0.000 0.972 185 S CB -0.298 62.910 63.200 0.014 0.000 0.814 185 S HN 0.748 nan 8.310 nan 0.000 0.477 186 A N 1.401 124.237 122.820 0.026 0.000 1.930 186 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 186 A C 2.280 179.889 177.584 0.042 0.000 1.175 186 A CA 1.578 53.633 52.037 0.031 0.000 0.627 186 A CB -0.871 18.148 19.000 0.031 0.000 0.815 186 A HN 0.496 nan 8.150 nan 0.000 0.443 187 A N 0.108 122.953 122.820 0.042 0.000 1.898 187 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 187 A C 2.000 179.636 177.584 0.087 0.000 1.181 187 A CA 1.594 53.661 52.037 0.049 0.000 0.620 187 A CB -0.560 18.459 19.000 0.031 0.000 0.819 187 A HN 0.517 nan 8.150 nan 0.000 0.442 188 N N 0.408 119.165 118.700 0.094 0.000 2.043 188 N HA -0.205 4.533 4.740 -0.002 0.000 0.193 188 N C 2.059 177.584 175.510 0.026 0.000 1.037 188 N CA 1.925 55.048 53.050 0.121 0.000 0.851 188 N CB -0.498 38.039 38.487 0.084 0.000 1.027 188 N HN 0.835 nan 8.380 nan 0.000 0.422 189 Q N 0.336 120.136 119.800 0.000 0.000 2.291 189 Q HA -0.094 4.244 4.340 -0.002 0.000 0.205 189 Q C 1.573 177.592 176.000 0.030 0.000 0.970 189 Q CA 1.161 56.952 55.803 -0.020 0.000 0.876 189 Q CB -0.120 28.609 28.738 -0.015 0.000 0.935 189 Q HN 0.264 nan 8.270 nan 0.000 0.455 190 E N 1.221 121.462 120.200 0.068 0.000 2.047 190 E HA -0.148 4.200 4.350 -0.002 0.000 0.191 190 E C 1.832 178.522 176.600 0.149 0.000 0.987 190 E CA 0.913 57.378 56.400 0.108 0.000 0.799 190 E CB -0.085 29.680 29.700 0.109 0.000 0.752 190 E HN 0.270 nan 8.360 nan 0.000 0.449 191 L N 0.440 121.758 121.223 0.159 0.000 2.027 191 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 191 L C 2.484 179.503 176.870 0.248 0.000 1.074 191 L CA 1.417 56.399 54.840 0.238 0.000 0.745 191 L CB -1.280 40.998 42.059 0.365 0.000 0.898 191 L HN 0.313 nan 8.230 nan 0.000 0.433 192 L N -0.682 120.597 121.223 0.093 0.000 2.046 192 L HA -0.256 4.083 4.340 -0.002 0.000 0.208 192 L C 2.252 179.149 176.870 0.046 0.000 1.077 192 L CA 1.370 56.191 54.840 -0.031 0.000 0.747 192 L CB -0.405 41.506 42.059 -0.247 0.000 0.896 192 L HN 0.247 nan 8.230 nan 0.000 0.432 193 D N -1.089 119.348 120.400 0.062 0.000 2.117 193 D HA -0.269 4.370 4.640 -0.002 0.000 0.197 193 D C 2.002 178.361 176.300 0.098 0.000 0.987 193 D CA 1.157 55.195 54.000 0.064 0.000 0.829 193 D CB -0.061 40.777 40.800 0.064 0.000 0.961 193 D HN 0.281 nan 8.370 nan 0.000 0.460 194 Y N 0.626 120.953 120.300 0.044 0.000 2.181 194 Y HA -0.104 4.444 4.550 -0.002 0.000 0.288 194 Y C 1.915 177.846 175.900 0.051 0.000 1.146 194 Y CA 1.334 59.461 58.100 0.046 0.000 1.164 194 Y CB -0.196 38.298 38.460 0.057 0.000 0.982 194 Y HN 0.004 nan 8.280 nan 0.000 0.515 195 L N -0.536 120.840 121.223 0.256 0.000 2.131 195 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 195 L C 2.733 179.635 176.870 0.052 0.000 1.092 195 L CA 1.008 55.959 54.840 0.186 0.000 0.759 195 L CB -0.885 41.319 42.059 0.241 0.000 0.903 195 L HN 0.337 nan 8.230 nan 0.000 0.435 196 A N 0.197 123.033 122.820 0.026 0.000 1.898 196 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 196 A C 2.080 179.637 177.584 -0.045 0.000 1.181 196 A CA 1.490 53.523 52.037 -0.006 0.000 0.620 196 A CB -0.486 18.511 19.000 -0.006 0.000 0.819 196 A HN 0.255 nan 8.150 nan 0.000 0.442 197 I N -0.715 119.798 120.570 -0.095 0.000 2.394 197 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 197 I C 2.183 178.203 176.117 -0.163 0.000 1.136 197 I CA 0.690 61.909 61.300 -0.135 0.000 1.425 197 I CB -0.414 37.475 38.000 -0.185 0.000 1.079 197 I HN 0.324 nan 8.210 nan 0.000 0.425 198 L N -0.250 120.850 121.223 -0.205 0.000 2.056 198 L HA -0.094 4.244 4.340 -0.002 0.000 0.207 198 L C 2.418 179.253 176.870 -0.058 0.000 1.078 198 L CA 1.630 56.376 54.840 -0.157 0.000 0.749 198 L CB -0.529 41.450 42.059 -0.134 0.000 0.901 198 L HN 0.043 nan 8.230 nan 0.000 0.433 199 V N -0.194 119.703 119.914 -0.028 0.000 2.407 199 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 199 V C 2.584 178.669 176.094 -0.015 0.000 1.055 199 V CA 1.531 63.828 62.300 -0.004 0.000 1.049 199 V CB -0.589 31.242 31.823 0.013 0.000 0.662 199 V HN 0.450 nan 8.190 nan 0.000 0.455 200 E N -0.117 120.065 120.200 -0.030 0.000 2.072 200 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 200 E C 2.251 178.832 176.600 -0.031 0.000 0.985 200 E CA 1.171 57.553 56.400 -0.029 0.000 0.801 200 E CB -0.266 29.412 29.700 -0.037 0.000 0.750 200 E HN 0.682 nan 8.360 nan 0.000 0.452 201 Q N 0.173 119.947 119.800 -0.044 0.000 2.084 201 Q HA -0.070 4.268 4.340 -0.002 0.000 0.202 201 Q C 2.091 178.076 176.000 -0.025 0.000 0.978 201 Q CA 0.831 56.610 55.803 -0.039 0.000 0.844 201 Q CB 0.008 28.714 28.738 -0.054 0.000 0.898 201 Q HN 0.047 nan 8.270 nan 0.000 0.426 202 R N 0.384 120.872 120.500 -0.020 0.000 2.235 202 R HA -0.003 4.336 4.340 -0.002 0.000 0.213 202 R C 2.020 178.315 176.300 -0.007 0.000 1.059 202 R CA 0.602 56.696 56.100 -0.010 0.000 0.997 202 R CB -0.351 29.948 30.300 -0.001 0.000 0.884 202 R HN 0.323 nan 8.270 nan 0.000 0.462 203 L N -0.158 121.060 121.223 -0.009 0.000 2.131 203 L HA -0.079 4.259 4.340 -0.002 0.000 0.206 203 L C 2.104 178.969 176.870 -0.008 0.000 1.087 203 L CA 0.672 55.508 54.840 -0.006 0.000 0.767 203 L CB -0.065 41.991 42.059 -0.006 0.000 0.917 203 L HN -0.102 nan 8.230 nan 0.000 0.441 204 V N -1.305 118.602 119.914 -0.012 0.000 2.300 204 V HA -0.100 4.018 4.120 -0.002 0.000 0.241 204 V C 0.569 176.656 176.094 -0.011 0.000 1.034 204 V CA 1.038 63.331 62.300 -0.012 0.000 1.021 204 V CB -0.125 31.689 31.823 -0.015 0.000 0.662 204 V HN 0.197 nan 8.190 nan 0.000 0.458 205 E N 0.981 121.174 120.200 -0.013 0.000 2.683 205 E HA 0.308 4.656 4.350 -0.002 0.000 0.224 205 E C -2.597 173.997 176.600 -0.011 0.000 1.046 205 E CA -2.479 53.914 56.400 -0.012 0.000 0.811 205 E CB 1.022 30.715 29.700 -0.012 0.000 1.296 205 E HN 0.362 nan 8.360 nan 0.000 0.421 206 P HA 0.154 nan 4.420 nan 0.000 0.274 206 P C -0.470 176.824 177.300 -0.010 0.000 1.237 206 P CA -0.283 62.812 63.100 -0.009 0.000 0.793 206 P CB 1.833 33.528 31.700 -0.008 0.000 0.977 207 K N -0.092 120.302 120.400 -0.010 0.000 2.092 207 K HA 0.310 4.628 4.320 -0.002 0.000 0.252 207 K C -0.973 175.616 176.600 -0.019 0.000 0.988 207 K CA -0.601 55.678 56.287 -0.014 0.000 0.837 207 K CB 0.289 32.782 32.500 -0.012 0.000 1.493 207 K HN 0.236 nan 8.250 nan 0.000 0.449 208 D N 1.895 122.279 120.400 -0.027 0.000 2.500 208 D HA 0.195 4.833 4.640 -0.002 0.000 0.219 208 D C -1.698 174.576 176.300 -0.044 0.000 1.137 208 D CA 0.071 54.048 54.000 -0.038 0.000 0.946 208 D CB -0.186 40.586 40.800 -0.047 0.000 1.022 208 D HN 0.473 nan 8.370 nan 0.000 0.518 209 D N 0.135 120.514 120.400 -0.034 0.000 2.671 209 D HA 0.131 4.770 4.640 -0.002 0.000 0.273 209 D C 0.882 177.171 176.300 -0.018 0.000 1.264 209 D CA -0.705 53.278 54.000 -0.029 0.000 0.788 209 D CB 0.162 40.960 40.800 -0.003 0.000 1.324 209 D HN 0.067 nan 8.370 nan 0.000 0.424 210 I N 0.045 120.610 120.570 -0.009 0.000 2.264 210 I HA -0.190 3.978 4.170 -0.002 0.000 0.248 210 I C 1.980 178.120 176.117 0.039 0.000 1.111 210 I CA 1.013 62.321 61.300 0.012 0.000 1.382 210 I CB -0.363 37.662 38.000 0.042 0.000 1.060 210 I HN 0.407 nan 8.210 nan 0.000 0.418 211 I N 0.119 120.720 120.570 0.052 0.000 2.252 211 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 211 I C 2.620 178.755 176.117 0.031 0.000 1.102 211 I CA 1.218 62.550 61.300 0.054 0.000 1.385 211 I CB -0.333 37.707 38.000 0.066 0.000 1.064 211 I HN 0.139 nan 8.210 nan 0.000 0.414 212 S N 0.694 116.404 115.700 0.017 0.000 2.382 212 S HA -0.179 4.289 4.470 -0.002 0.000 0.228 212 S C 1.930 176.531 174.600 0.001 0.000 1.027 212 S CA 1.295 59.499 58.200 0.005 0.000 0.991 212 S CB -0.178 63.020 63.200 -0.003 0.000 0.823 212 S HN 0.380 nan 8.310 nan 0.000 0.469 213 K N 0.953 121.352 120.400 -0.001 0.000 2.057 213 K HA 0.015 4.334 4.320 -0.002 0.000 0.207 213 K C 2.007 178.607 176.600 0.000 0.000 1.049 213 K CA 0.967 57.249 56.287 -0.007 0.000 0.931 213 K CB -0.319 32.172 32.500 -0.015 0.000 0.714 213 K HN 0.282 nan 8.250 nan 0.000 0.440 214 L N 0.454 121.685 121.223 0.014 0.000 2.017 214 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 214 L C 2.613 179.492 176.870 0.015 0.000 1.073 214 L CA 1.043 55.895 54.840 0.020 0.000 0.745 214 L CB -0.521 41.564 42.059 0.043 0.000 0.894 214 L HN 0.345 nan 8.230 nan 0.000 0.432 215 C N -0.756 118.553 119.300 0.015 0.000 2.432 215 C HA -0.159 4.300 4.460 -0.002 0.000 0.277 215 C C 2.934 177.927 174.990 0.004 0.000 1.249 215 C CA 1.421 60.446 59.018 0.011 0.000 1.725 215 C CB -0.863 26.882 27.740 0.009 0.000 2.028 215 C HN 0.528 nan 8.230 nan 0.000 0.477 216 T N 0.502 115.056 114.554 0.000 0.000 2.812 216 T HA -0.109 4.240 4.350 -0.002 0.000 0.264 216 T C 1.572 176.269 174.700 -0.006 0.000 1.042 216 T CA 1.336 63.434 62.100 -0.004 0.000 1.140 216 T CB -0.222 68.642 68.868 -0.007 0.000 0.870 216 T HN 0.670 nan 8.240 nan 0.000 0.445 217 E N 0.126 120.322 120.200 -0.008 0.000 2.340 217 E HA 0.063 4.412 4.350 -0.002 0.000 0.194 217 E C 2.059 178.651 176.600 -0.012 0.000 0.996 217 E CA 0.448 56.840 56.400 -0.013 0.000 0.869 217 E CB 0.264 29.952 29.700 -0.021 0.000 0.835 217 E HN 0.319 nan 8.360 nan 0.000 0.493 218 Q N -0.491 119.305 119.800 -0.006 0.000 2.459 218 Q HA 0.107 4.445 4.340 -0.002 0.000 0.260 218 Q C 2.284 178.290 176.000 0.009 0.000 0.828 218 Q CA 0.372 56.173 55.803 -0.003 0.000 0.987 218 Q CB 0.377 29.110 28.738 -0.007 0.000 1.216 218 Q HN 0.095 nan 8.270 nan 0.000 0.558 219 V N 2.206 122.127 119.914 0.011 0.000 2.255 219 V HA -0.178 3.940 4.120 -0.002 0.000 0.243 219 V C 2.278 178.378 176.094 0.011 0.000 1.038 219 V CA 1.754 64.063 62.300 0.014 0.000 1.008 219 V CB -0.442 31.391 31.823 0.015 0.000 0.645 219 V HN 0.252 nan 8.190 nan 0.000 0.449 220 K N 0.503 120.907 120.400 0.007 0.000 2.020 220 K HA -0.149 4.170 4.320 -0.002 0.000 0.212 220 K C -0.110 176.494 176.600 0.006 0.000 1.050 220 K CA 1.967 58.257 56.287 0.004 0.000 0.929 220 K CB -1.503 30.998 32.500 0.001 0.000 0.714 220 K HN 0.477 nan 8.250 nan 0.000 0.443 221 P HA -0.024 nan 4.420 nan 0.000 0.244 221 P C 0.395 177.702 177.300 0.012 0.000 1.211 221 P CA 1.122 64.226 63.100 0.007 0.000 0.760 221 P CB 0.053 31.757 31.700 0.006 0.000 0.961 222 G N 0.685 109.494 108.800 0.014 0.000 2.143 222 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.248 222 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.248 222 G C 0.968 175.884 174.900 0.027 0.000 0.991 222 G CA 0.248 45.359 45.100 0.018 0.000 0.689 222 G HN 0.372 nan 8.290 nan 0.000 0.522 223 N N -0.254 118.463 118.700 0.028 0.000 2.171 223 N HA 0.076 4.814 4.740 -0.002 0.000 0.184 223 N C 1.338 176.877 175.510 0.049 0.000 1.021 223 N CA 1.567 54.642 53.050 0.043 0.000 0.854 223 N CB 0.163 38.667 38.487 0.029 0.000 0.994 223 N HN 0.849 nan 8.380 nan 0.000 0.426 224 I N -2.572 118.021 120.570 0.037 0.000 3.074 224 I HA 0.423 4.591 4.170 -0.002 0.000 0.310 224 I C -1.105 175.032 176.117 0.034 0.000 1.153 224 I CA -1.031 60.294 61.300 0.042 0.000 0.993 224 I CB 2.288 40.315 38.000 0.046 0.000 1.237 224 I HN -0.312 nan 8.210 nan 0.000 0.443 225 D N 1.609 122.029 120.400 0.034 0.000 2.387 225 D HA 0.279 4.918 4.640 -0.002 0.000 0.251 225 D C 0.768 177.084 176.300 0.028 0.000 1.141 225 D CA -0.301 53.715 54.000 0.027 0.000 0.987 225 D CB 1.560 42.374 40.800 0.024 0.000 1.116 225 D HN 0.570 nan 8.370 nan 0.000 0.491 226 K N -0.237 120.175 120.400 0.021 0.000 2.097 226 K HA -0.118 4.200 4.320 -0.002 0.000 0.206 226 K C 1.976 178.591 176.600 0.025 0.000 1.049 226 K CA 1.333 57.633 56.287 0.021 0.000 0.933 226 K CB -0.124 32.383 32.500 0.012 0.000 0.717 226 K HN 0.489 nan 8.250 nan 0.000 0.442 227 S N 1.296 117.009 115.700 0.021 0.000 2.399 227 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 227 S C 1.437 176.056 174.600 0.033 0.000 1.022 227 S CA 1.335 59.546 58.200 0.018 0.000 0.983 227 S CB -0.194 63.012 63.200 0.009 0.000 0.803 227 S HN 0.173 nan 8.310 nan 0.000 0.480 228 D N 2.362 122.787 120.400 0.042 0.000 2.144 228 D HA 0.092 4.731 4.640 -0.002 0.000 0.200 228 D C 2.268 178.614 176.300 0.076 0.000 0.978 228 D CA 1.316 55.352 54.000 0.059 0.000 0.833 228 D CB -0.591 40.246 40.800 0.061 0.000 0.961 228 D HN 0.576 nan 8.370 nan 0.000 0.470 229 A N 0.786 123.647 122.820 0.067 0.000 1.930 229 A HA -0.106 4.212 4.320 -0.002 0.000 0.217 229 A C 2.506 180.148 177.584 0.096 0.000 1.175 229 A CA 0.956 53.040 52.037 0.078 0.000 0.627 229 A CB -0.572 18.463 19.000 0.058 0.000 0.815 229 A HN 0.136 nan 8.150 nan 0.000 0.443 230 V N -0.156 119.807 119.914 0.082 0.000 2.358 230 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 230 V C 2.713 178.888 176.094 0.134 0.000 1.047 230 V CA 1.862 64.219 62.300 0.096 0.000 1.035 230 V CB -0.703 31.149 31.823 0.049 0.000 0.658 230 V HN 0.521 nan 8.190 nan 0.000 0.452 231 Q N -0.223 119.641 119.800 0.106 0.000 2.020 231 Q HA -0.112 4.226 4.340 -0.002 0.000 0.202 231 Q C 2.294 178.398 176.000 0.174 0.000 0.982 231 Q CA 1.845 57.725 55.803 0.128 0.000 0.838 231 Q CB -0.375 28.410 28.738 0.079 0.000 0.899 231 Q HN 0.584 nan 8.270 nan 0.000 0.423 232 I N 0.633 121.295 120.570 0.153 0.000 2.226 232 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 232 I C 2.376 178.602 176.117 0.181 0.000 1.100 232 I CA 1.047 62.450 61.300 0.172 0.000 1.374 232 I CB -0.426 37.703 38.000 0.215 0.000 1.057 232 I HN 0.072 nan 8.210 nan 0.000 0.413 233 A N 0.570 123.504 122.820 0.189 0.000 1.902 233 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 233 A C 2.233 179.940 177.584 0.205 0.000 1.181 233 A CA 1.486 53.640 52.037 0.194 0.000 0.623 233 A CB -0.966 18.149 19.000 0.193 0.000 0.818 233 A HN 0.453 nan 8.150 nan 0.000 0.443 234 F N 0.185 120.183 119.950 0.080 0.000 2.186 234 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 234 F C 1.811 177.627 175.800 0.027 0.000 1.090 234 F CA 1.488 59.525 58.000 0.062 0.000 1.307 234 F CB -0.217 38.814 39.000 0.051 0.000 1.019 234 F HN 0.220 nan 8.300 nan 0.000 0.489 235 L N 0.404 121.663 121.223 0.061 0.000 2.046 235 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 235 L C 1.995 178.793 176.870 -0.120 0.000 1.077 235 L CA 1.844 56.636 54.840 -0.079 0.000 0.747 235 L CB -0.946 41.064 42.059 -0.082 0.000 0.896 235 L HN 0.216 nan 8.230 nan 0.000 0.432 236 L N -1.016 120.195 121.223 -0.020 0.000 2.191 236 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 236 L C 2.495 179.333 176.870 -0.053 0.000 1.103 236 L CA 0.939 55.788 54.840 0.015 0.000 0.769 236 L CB -0.519 41.635 42.059 0.157 0.000 0.908 236 L HN 0.427 nan 8.230 nan 0.000 0.438 237 L N 0.056 121.198 121.223 -0.135 0.000 2.084 237 L HA -0.101 4.238 4.340 -0.002 0.000 0.202 237 L C 2.537 179.226 176.870 -0.301 0.000 1.074 237 L CA 1.530 56.229 54.840 -0.235 0.000 0.757 237 L CB 0.010 41.928 42.059 -0.235 0.000 0.918 237 L HN 0.233 nan 8.230 nan 0.000 0.444 238 V N -2.769 116.895 119.914 -0.417 0.000 2.788 238 V HA 0.051 4.170 4.120 -0.002 0.000 0.251 238 V C 2.596 178.556 176.094 -0.223 0.000 1.068 238 V CA 1.080 63.158 62.300 -0.370 0.000 1.090 238 V CB -1.012 30.477 31.823 -0.557 0.000 0.710 238 V HN 0.351 nan 8.190 nan 0.000 0.467 239 A N 1.454 124.160 122.820 -0.190 0.000 1.884 239 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 239 A C 2.198 179.732 177.584 -0.084 0.000 1.197 239 A CA 2.415 54.378 52.037 -0.123 0.000 0.637 239 A CB -1.251 17.682 19.000 -0.112 0.000 0.827 239 A HN 1.006 nan 8.150 nan 0.000 0.450 240 G N -2.348 106.406 108.800 -0.076 0.000 3.528 240 G HA2 0.176 4.134 3.960 -0.002 0.000 0.266 240 G HA3 0.176 4.134 3.960 -0.002 0.000 0.266 240 G C 0.811 175.685 174.900 -0.044 0.000 1.004 240 G CA 0.770 45.845 45.100 -0.042 0.000 0.853 240 G HN 0.468 nan 8.290 nan 0.000 0.501 241 N N 1.544 120.196 118.700 -0.081 0.000 2.058 241 N HA -0.056 4.682 4.740 -0.002 0.000 0.191 241 N C 2.505 177.976 175.510 -0.065 0.000 1.037 241 N CA 1.766 54.764 53.050 -0.086 0.000 0.848 241 N CB -0.048 38.353 38.487 -0.142 0.000 1.021 241 N HN 0.192 nan 8.380 nan 0.000 0.422 242 A N -0.717 122.065 122.820 -0.065 0.000 1.978 242 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 242 A C 2.215 179.781 177.584 -0.030 0.000 1.170 242 A CA 2.177 54.186 52.037 -0.046 0.000 0.636 242 A CB -1.192 17.782 19.000 -0.044 0.000 0.810 242 A HN 0.450 nan 8.150 nan 0.000 0.448 243 T N -0.166 114.372 114.554 -0.028 0.000 2.737 243 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 243 T C 1.968 176.671 174.700 0.005 0.000 1.038 243 T CA 1.512 63.602 62.100 -0.016 0.000 1.144 243 T CB -0.242 68.610 68.868 -0.026 0.000 0.866 243 T HN 0.284 nan 8.240 nan 0.000 0.434 244 M N 1.074 120.680 119.600 0.009 0.000 2.108 244 M HA -0.062 4.416 4.480 -0.002 0.000 0.261 244 M C 2.507 178.815 176.300 0.013 0.000 1.066 244 M CA 1.123 56.439 55.300 0.028 0.000 1.107 244 M CB -1.377 31.230 32.600 0.012 0.000 1.356 244 M HN 0.140 nan 8.290 nan 0.000 0.406 245 V N 1.125 121.028 119.914 -0.018 0.000 2.255 245 V HA -0.302 3.816 4.120 -0.002 0.000 0.247 245 V C 2.227 178.326 176.094 0.010 0.000 1.051 245 V CA 1.839 64.122 62.300 -0.027 0.000 1.018 245 V CB -0.951 30.848 31.823 -0.039 0.000 0.641 245 V HN 0.448 nan 8.190 nan 0.000 0.445 246 N N -0.438 118.271 118.700 0.015 0.000 2.120 246 N HA -0.117 4.621 4.740 -0.002 0.000 0.188 246 N C 1.756 177.303 175.510 0.062 0.000 1.024 246 N CA 1.333 54.400 53.050 0.028 0.000 0.852 246 N CB -0.317 38.180 38.487 0.016 0.000 1.003 246 N HN 0.295 nan 8.380 nan 0.000 0.424 247 M N 0.651 120.301 119.600 0.083 0.000 2.159 247 M HA -0.031 4.448 4.480 -0.002 0.000 0.263 247 M C 2.105 178.563 176.300 0.263 0.000 1.063 247 M CA 0.836 56.225 55.300 0.147 0.000 1.110 247 M CB -0.849 31.839 32.600 0.147 0.000 1.374 247 M HN 0.110 nan 8.290 nan 0.000 0.411 248 I N -0.200 120.508 120.570 0.229 0.000 2.163 248 I HA -0.228 3.941 4.170 -0.002 0.000 0.240 248 I C 2.557 178.880 176.117 0.344 0.000 1.081 248 I CA 1.182 62.660 61.300 0.298 0.000 1.353 248 I CB -0.617 37.422 38.000 0.065 0.000 1.054 248 I HN 0.196 nan 8.210 nan 0.000 0.407 249 A N 0.600 123.535 122.820 0.191 0.000 1.933 249 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 249 A C 2.175 179.853 177.584 0.155 0.000 1.175 249 A CA 1.357 53.485 52.037 0.151 0.000 0.628 249 A CB -0.676 18.360 19.000 0.061 0.000 0.814 249 A HN 0.301 nan 8.150 nan 0.000 0.444 250 L N -0.070 121.228 121.223 0.125 0.000 2.131 250 L HA -0.052 4.286 4.340 -0.002 0.000 0.210 250 L C 2.575 179.544 176.870 0.164 0.000 1.092 250 L CA 1.753 56.620 54.840 0.045 0.000 0.759 250 L CB -1.358 40.639 42.059 -0.103 0.000 0.903 250 L HN 0.394 nan 8.230 nan 0.000 0.435 251 G N -1.673 107.318 108.800 0.317 0.000 2.402 251 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 251 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 251 G C 1.656 176.775 174.900 0.364 0.000 1.162 251 G CA 0.897 46.195 45.100 0.330 0.000 0.777 251 G HN 0.272 nan 8.290 nan 0.000 0.539 252 V N 1.435 121.643 119.914 0.491 0.000 2.358 252 V HA -0.086 4.032 4.120 -0.002 0.000 0.246 252 V C 3.301 179.522 176.094 0.211 0.000 1.047 252 V CA 1.964 64.508 62.300 0.407 0.000 1.035 252 V CB -0.674 31.350 31.823 0.334 0.000 0.658 252 V HN 0.460 nan 8.190 nan 0.000 0.452 253 A N -0.364 122.545 122.820 0.148 0.000 1.898 253 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 253 A C 2.389 180.001 177.584 0.046 0.000 1.181 253 A CA 2.405 54.489 52.037 0.078 0.000 0.620 253 A CB -0.941 18.096 19.000 0.062 0.000 0.819 253 A HN 0.492 nan 8.150 nan 0.000 0.442 254 T N 0.459 115.050 114.554 0.060 0.000 2.788 254 T HA -0.074 4.274 4.350 -0.002 0.000 0.268 254 T C 1.737 176.351 174.700 -0.143 0.000 1.044 254 T CA 1.435 63.496 62.100 -0.066 0.000 1.139 254 T CB -0.340 68.416 68.868 -0.187 0.000 0.867 254 T HN 0.364 nan 8.240 nan 0.000 0.454 255 L N 0.506 121.685 121.223 -0.074 0.000 2.217 255 L HA 0.025 4.364 4.340 -0.002 0.000 0.211 255 L C 2.917 179.721 176.870 -0.110 0.000 1.107 255 L CA 0.806 55.564 54.840 -0.137 0.000 0.783 255 L CB -0.512 41.416 42.059 -0.218 0.000 0.919 255 L HN 0.237 nan 8.230 nan 0.000 0.442 256 A N -0.500 122.286 122.820 -0.057 0.000 1.929 256 A HA -0.197 4.121 4.320 -0.002 0.000 0.216 256 A C 2.182 179.698 177.584 -0.113 0.000 1.176 256 A CA 1.150 53.158 52.037 -0.049 0.000 0.628 256 A CB -0.282 18.716 19.000 -0.004 0.000 0.816 256 A HN 0.437 nan 8.150 nan 0.000 0.444 257 Q N -0.902 118.774 119.800 -0.206 0.000 2.297 257 Q HA -0.045 4.293 4.340 -0.002 0.000 0.204 257 Q C -0.229 175.409 176.000 -0.603 0.000 0.962 257 Q CA 0.760 56.322 55.803 -0.402 0.000 0.879 257 Q CB 0.128 28.557 28.738 -0.514 0.000 0.947 257 Q HN 0.722 nan 8.270 nan 0.000 0.462 258 H N -0.330 118.691 119.070 -0.082 0.000 2.541 258 H HA 0.145 4.699 4.556 -0.002 0.000 0.246 258 H C -1.898 173.385 175.328 -0.074 0.000 1.341 258 H CA -2.072 53.933 56.048 -0.071 0.000 1.469 258 H CB 0.951 30.659 29.762 -0.089 0.000 1.472 258 H HN 0.090 nan 8.280 nan 0.000 0.503 259 P HA -0.205 nan 4.420 nan 0.000 0.218 259 P C 1.105 178.395 177.300 -0.016 0.000 1.146 259 P CA 1.272 64.358 63.100 -0.025 0.000 0.813 259 P CB 0.471 32.160 31.700 -0.019 0.000 0.778 260 D N -0.215 120.198 120.400 0.021 0.000 2.144 260 D HA -0.186 4.452 4.640 -0.002 0.000 0.200 260 D C 1.778 178.083 176.300 0.008 0.000 0.978 260 D CA 1.012 55.021 54.000 0.015 0.000 0.833 260 D CB -0.657 40.160 40.800 0.029 0.000 0.961 260 D HN 0.178 nan 8.370 nan 0.000 0.470 261 Q N 0.048 119.865 119.800 0.029 0.000 2.083 261 Q HA -0.043 4.295 4.340 -0.002 0.000 0.198 261 Q C 2.495 178.454 176.000 -0.069 0.000 0.969 261 Q CA 0.387 56.210 55.803 0.034 0.000 0.838 261 Q CB -0.432 28.373 28.738 0.111 0.000 0.900 261 Q HN 0.299 nan 8.270 nan 0.000 0.436 262 L N 1.046 122.188 121.223 -0.136 0.000 2.046 262 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 262 L C 2.215 178.959 176.870 -0.209 0.000 1.077 262 L CA 2.062 56.736 54.840 -0.277 0.000 0.747 262 L CB -0.926 40.953 42.059 -0.301 0.000 0.896 262 L HN 0.131 nan 8.230 nan 0.000 0.432 263 A N -1.040 121.710 122.820 -0.115 0.000 1.883 263 A HA -0.297 4.021 4.320 -0.002 0.000 0.217 263 A C 2.183 179.735 177.584 -0.054 0.000 1.186 263 A CA 2.062 54.056 52.037 -0.072 0.000 0.624 263 A CB -0.647 18.331 19.000 -0.037 0.000 0.822 263 A HN 0.679 nan 8.150 nan 0.000 0.444 264 Q N -1.311 118.465 119.800 -0.040 0.000 2.124 264 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 264 Q C 2.088 178.076 176.000 -0.019 0.000 0.977 264 Q CA 1.362 57.157 55.803 -0.013 0.000 0.850 264 Q CB -0.301 28.444 28.738 0.012 0.000 0.901 264 Q HN 0.574 nan 8.270 nan 0.000 0.429 265 L N 1.176 122.361 121.223 -0.063 0.000 2.056 265 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 265 L C 1.864 178.711 176.870 -0.037 0.000 1.078 265 L CA 1.810 56.611 54.840 -0.065 0.000 0.749 265 L CB -0.189 41.758 42.059 -0.187 0.000 0.901 265 L HN -0.022 nan 8.230 nan 0.000 0.433 266 K N -0.619 119.737 120.400 -0.074 0.000 2.057 266 K HA -0.108 4.210 4.320 -0.002 0.000 0.207 266 K C 2.051 178.654 176.600 0.005 0.000 1.049 266 K CA 1.373 57.648 56.287 -0.019 0.000 0.931 266 K CB -0.401 32.075 32.500 -0.039 0.000 0.714 266 K HN 0.450 nan 8.250 nan 0.000 0.440 267 A N 1.244 124.061 122.820 -0.004 0.000 1.969 267 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 267 A C 0.887 178.481 177.584 0.017 0.000 1.169 267 A CA 1.201 53.243 52.037 0.007 0.000 0.635 267 A CB -0.101 18.901 19.000 0.004 0.000 0.810 267 A HN 0.269 nan 8.150 nan 0.000 0.445 268 N N -1.315 117.398 118.700 0.022 0.000 2.653 268 N HA 0.226 4.964 4.740 -0.002 0.000 0.261 268 N C -2.527 173.012 175.510 0.049 0.000 1.216 268 N CA -1.777 51.294 53.050 0.035 0.000 0.784 268 N CB 1.447 39.956 38.487 0.037 0.000 1.327 268 N HN -0.091 nan 8.380 nan 0.000 0.539 269 P HA -0.061 nan 4.420 nan 0.000 0.226 269 P C 0.550 177.904 177.300 0.090 0.000 1.146 269 P CA 0.720 63.867 63.100 0.078 0.000 0.773 269 P CB 0.356 32.098 31.700 0.069 0.000 0.772 270 S N -0.075 115.671 115.700 0.075 0.000 2.507 270 S HA 0.021 4.490 4.470 -0.002 0.000 0.235 270 S C 1.719 176.379 174.600 0.099 0.000 0.988 270 S CA 0.592 58.839 58.200 0.079 0.000 0.944 270 S CB -0.729 62.508 63.200 0.062 0.000 0.762 270 S HN 0.233 nan 8.310 nan 0.000 0.526 271 L N 0.888 122.176 121.223 0.108 0.000 2.599 271 L HA 0.116 4.454 4.340 -0.002 0.000 0.230 271 L C 2.505 179.495 176.870 0.200 0.000 1.141 271 L CA 0.262 55.184 54.840 0.137 0.000 0.877 271 L CB -0.682 41.450 42.059 0.120 0.000 1.009 271 L HN 0.293 nan 8.230 nan 0.000 0.447 272 A N 1.474 124.418 122.820 0.207 0.000 1.892 272 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 272 A C -0.065 177.703 177.584 0.308 0.000 1.188 272 A CA 1.802 54.018 52.037 0.298 0.000 0.631 272 A CB -1.650 17.515 19.000 0.276 0.000 0.822 272 A HN 0.279 nan 8.150 nan 0.000 0.447 273 P HA -0.142 nan 4.420 nan 0.000 0.216 273 P C 1.348 178.727 177.300 0.132 0.000 1.150 273 P CA 1.526 64.716 63.100 0.151 0.000 0.837 273 P CB -0.068 31.692 31.700 0.099 0.000 0.786 274 Q N -2.081 117.818 119.800 0.164 0.000 2.123 274 Q HA -0.107 4.232 4.340 -0.002 0.000 0.199 274 Q C 1.885 178.010 176.000 0.208 0.000 0.966 274 Q CA 1.040 56.952 55.803 0.182 0.000 0.845 274 Q CB -0.859 28.003 28.738 0.207 0.000 0.907 274 Q HN 0.219 nan 8.270 nan 0.000 0.439 275 F N 0.023 120.050 119.950 0.130 0.000 2.146 275 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 275 F C 1.738 177.625 175.800 0.146 0.000 1.096 275 F CA 0.938 59.024 58.000 0.143 0.000 1.275 275 F CB -0.258 38.809 39.000 0.111 0.000 1.008 275 F HN -0.165 nan 8.300 nan 0.000 0.480 276 V N 0.324 120.232 119.914 -0.011 0.000 2.343 276 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 276 V C 2.362 178.427 176.094 -0.049 0.000 1.051 276 V CA 2.140 64.414 62.300 -0.043 0.000 1.036 276 V CB -0.669 31.263 31.823 0.181 0.000 0.654 276 V HN 0.288 nan 8.190 nan 0.000 0.451 277 E N 0.443 120.622 120.200 -0.035 0.000 2.077 277 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 277 E C 2.116 178.724 176.600 0.012 0.000 0.989 277 E CA 1.589 57.922 56.400 -0.112 0.000 0.800 277 E CB -0.208 29.292 29.700 -0.333 0.000 0.746 277 E HN 0.615 nan 8.360 nan 0.000 0.452 278 E N -0.423 119.818 120.200 0.068 0.000 2.152 278 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 278 E C 1.886 178.339 176.600 -0.246 0.000 0.983 278 E CA 0.720 57.062 56.400 -0.097 0.000 0.818 278 E CB -0.364 29.009 29.700 -0.546 0.000 0.758 278 E HN 0.304 nan 8.360 nan 0.000 0.467 279 L N -0.083 121.020 121.223 -0.199 0.000 2.046 279 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 279 L C 2.014 178.952 176.870 0.113 0.000 1.077 279 L CA 1.717 56.575 54.840 0.031 0.000 0.747 279 L CB -0.623 41.265 42.059 -0.284 0.000 0.896 279 L HN 0.278 nan 8.230 nan 0.000 0.432 280 C N -0.463 118.869 119.300 0.053 0.000 2.456 280 C HA -0.013 4.446 4.460 -0.002 0.000 0.279 280 C C 2.807 177.807 174.990 0.016 0.000 1.427 280 C CA 0.674 59.718 59.018 0.044 0.000 1.778 280 C CB -1.264 26.542 27.740 0.111 0.000 1.842 280 C HN 0.550 nan 8.230 nan 0.000 0.531 281 R N -0.588 119.932 120.500 0.033 0.000 2.064 281 R HA -0.037 4.301 4.340 -0.002 0.000 0.221 281 R C 2.266 178.537 176.300 -0.049 0.000 1.136 281 R CA 0.937 57.019 56.100 -0.030 0.000 0.980 281 R CB -0.642 29.648 30.300 -0.017 0.000 0.876 281 R HN 0.502 nan 8.270 nan 0.000 0.437 282 Y N 0.874 121.078 120.300 -0.161 0.000 2.145 282 Y HA -0.138 4.411 4.550 -0.003 0.000 0.286 282 Y C 0.450 176.241 175.900 -0.182 0.000 1.145 282 Y CA 1.484 59.472 58.100 -0.186 0.000 1.148 282 Y CB 0.159 38.534 38.460 -0.143 0.000 0.981 282 Y HN 0.130 nan 8.280 nan 0.000 0.507 283 H N 0.539 119.739 119.070 0.217 0.000 2.700 283 H HA 0.257 4.811 4.556 -0.002 0.000 0.269 283 H C -0.497 174.844 175.328 0.022 0.000 1.222 283 H CA -0.316 55.800 56.048 0.114 0.000 1.254 283 H CB 0.398 30.278 29.762 0.198 0.000 1.413 283 H HN 0.013 nan 8.280 nan 0.000 0.507 284 T N 2.979 117.581 114.554 0.079 0.000 3.414 284 T HA 0.164 4.513 4.350 -0.002 0.000 0.304 284 T C 1.505 176.212 174.700 0.011 0.000 1.241 284 T CA -0.173 61.926 62.100 -0.001 0.000 1.076 284 T CB 0.137 68.988 68.868 -0.029 0.000 1.134 284 T HN 0.611 nan 8.240 nan 0.000 0.759 285 A N 2.310 125.130 122.820 -0.000 0.000 2.172 285 A HA 0.094 4.413 4.320 -0.002 0.000 0.216 285 A C 1.616 179.185 177.584 -0.025 0.000 1.154 285 A CA 0.436 52.473 52.037 -0.001 0.000 0.701 285 A CB 0.145 19.143 19.000 -0.002 0.000 0.789 285 A HN 0.556 nan 8.150 nan 0.000 0.465 286 S N -0.854 114.813 115.700 -0.055 0.000 2.406 286 S HA 0.572 5.041 4.470 -0.002 0.000 0.224 286 S C 0.430 175.012 174.600 -0.030 0.000 1.426 286 S CA 0.057 58.229 58.200 -0.046 0.000 1.179 286 S CB 0.567 63.721 63.200 -0.076 0.000 1.042 286 S HN 0.595 nan 8.310 nan 0.000 0.479 287 A N 4.022 126.844 122.820 0.004 0.000 2.303 287 A HA 0.451 4.769 4.320 -0.002 0.000 0.217 287 A C 0.825 178.446 177.584 0.061 0.000 1.205 287 A CA 0.051 52.105 52.037 0.028 0.000 0.875 287 A CB 0.023 19.064 19.000 0.068 0.000 0.910 287 A HN 0.711 nan 8.150 nan 0.000 0.501 288 L N -1.214 120.042 121.223 0.055 0.000 3.066 288 L HA 0.341 4.680 4.340 -0.002 0.000 0.265 288 L C 1.675 178.577 176.870 0.053 0.000 1.232 288 L CA 0.409 55.300 54.840 0.084 0.000 1.031 288 L CB 0.595 42.704 42.059 0.083 0.000 1.379 288 L HN 0.275 nan 8.230 nan 0.000 0.563 289 A N 0.002 122.840 122.820 0.029 0.000 2.147 289 A HA 0.310 4.629 4.320 -0.002 0.000 0.211 289 A C 1.099 178.693 177.584 0.016 0.000 1.160 289 A CA 0.182 52.234 52.037 0.025 0.000 0.781 289 A CB 0.010 19.019 19.000 0.014 0.000 0.842 289 A HN 0.321 nan 8.150 nan 0.000 0.475 290 I N 1.578 122.149 120.570 0.002 0.000 2.241 290 I HA 0.175 4.343 4.170 -0.002 0.000 0.294 290 I C -0.567 175.521 176.117 -0.049 0.000 1.145 290 I CA 0.148 61.439 61.300 -0.015 0.000 1.261 290 I CB 0.045 38.039 38.000 -0.011 0.000 1.475 290 I HN 0.115 nan 8.210 nan 0.000 0.533 291 K N 6.028 126.390 120.400 -0.063 0.000 2.375 291 K HA 0.732 5.051 4.320 -0.002 0.000 0.249 291 K C -0.591 175.906 176.600 -0.172 0.000 0.942 291 K CA -1.073 55.099 56.287 -0.192 0.000 0.806 291 K CB 2.695 34.988 32.500 -0.344 0.000 1.227 291 K HN 0.294 nan 8.250 nan 0.000 0.430 292 R N 0.408 120.769 120.500 -0.232 0.000 2.795 292 R HA 0.525 4.863 4.340 -0.002 0.000 0.268 292 R C -1.025 175.217 176.300 -0.097 0.000 1.041 292 R CA -0.852 55.206 56.100 -0.071 0.000 0.927 292 R CB 2.041 32.325 30.300 -0.026 0.000 1.235 292 R HN 0.653 nan 8.270 nan 0.000 0.463 293 T N 0.351 114.937 114.554 0.053 0.000 2.886 293 T HA 0.551 4.900 4.350 -0.002 0.000 0.292 293 T C -0.568 174.170 174.700 0.063 0.000 1.012 293 T CA -0.664 61.477 62.100 0.069 0.000 0.982 293 T CB 2.029 70.991 68.868 0.156 0.000 1.018 293 T HN 0.640 nan 8.240 nan 0.000 0.451 294 A N 2.385 125.238 122.820 0.056 0.000 2.409 294 A HA 0.349 4.667 4.320 -0.002 0.000 0.262 294 A C 1.168 178.780 177.584 0.047 0.000 1.113 294 A CA -0.289 51.774 52.037 0.044 0.000 0.790 294 A CB 0.237 19.262 19.000 0.041 0.000 1.046 294 A HN 0.928 nan 8.150 nan 0.000 0.496 295 K N 0.699 121.121 120.400 0.037 0.000 2.228 295 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 295 K C 0.367 176.986 176.600 0.032 0.000 1.051 295 K CA 1.515 57.823 56.287 0.036 0.000 0.960 295 K CB 0.135 32.652 32.500 0.029 0.000 0.743 295 K HN 0.950 nan 8.250 nan 0.000 0.458 296 E N -0.045 120.172 120.200 0.029 0.000 2.430 296 E HA 0.188 4.537 4.350 -0.002 0.000 0.279 296 E C -1.664 174.950 176.600 0.024 0.000 1.003 296 E CA -1.052 55.364 56.400 0.026 0.000 0.801 296 E CB 0.706 30.420 29.700 0.023 0.000 1.313 296 E HN -0.226 nan 8.360 nan 0.000 0.459 297 D N 0.683 121.095 120.400 0.019 0.000 2.531 297 D HA 0.201 4.840 4.640 -0.002 0.000 0.239 297 D C -0.913 175.392 176.300 0.007 0.000 1.144 297 D CA 0.404 54.408 54.000 0.008 0.000 0.869 297 D CB 1.237 42.039 40.800 0.003 0.000 1.160 297 D HN 0.288 nan 8.370 nan 0.000 0.484 298 V N 3.836 123.745 119.914 -0.008 0.000 2.760 298 V HA 0.402 4.521 4.120 -0.002 0.000 0.309 298 V C -0.975 175.084 176.094 -0.058 0.000 1.077 298 V CA -0.827 61.485 62.300 0.019 0.000 0.910 298 V CB 1.861 33.744 31.823 0.101 0.000 1.008 298 V HN 0.447 nan 8.190 nan 0.000 0.424 299 M N 7.339 126.894 119.600 -0.075 0.000 2.080 299 M HA 0.563 5.042 4.480 -0.002 0.000 0.350 299 M C -0.904 175.232 176.300 -0.273 0.000 1.173 299 M CA -0.040 55.159 55.300 -0.168 0.000 1.052 299 M CB 1.191 33.708 32.600 -0.139 0.000 1.577 299 M HN 0.422 nan 8.290 nan 0.000 0.455 300 I N 3.283 123.671 120.570 -0.304 0.000 2.420 300 I HA 0.519 4.687 4.170 -0.002 0.000 0.282 300 I C 0.844 176.793 176.117 -0.279 0.000 1.019 300 I CA -0.349 60.735 61.300 -0.359 0.000 1.130 300 I CB 1.136 38.988 38.000 -0.247 0.000 1.262 300 I HN 0.992 nan 8.210 nan 0.000 0.454 301 G N 6.109 114.752 108.800 -0.261 0.000 2.561 301 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.289 301 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.289 301 G C 0.304 175.114 174.900 -0.151 0.000 1.169 301 G CA 0.570 45.566 45.100 -0.173 0.000 0.980 301 G HN 0.829 nan 8.290 nan 0.000 0.550 302 D N 0.283 120.613 120.400 -0.116 0.000 2.463 302 D HA 0.272 4.911 4.640 -0.002 0.000 0.224 302 D C 1.390 177.624 176.300 -0.109 0.000 1.174 302 D CA 0.294 54.238 54.000 -0.093 0.000 0.829 302 D CB 0.439 41.208 40.800 -0.052 0.000 0.993 302 D HN 0.381 nan 8.370 nan 0.000 0.497 303 K N 0.099 120.385 120.400 -0.191 0.000 2.306 303 K HA 0.160 4.479 4.320 -0.002 0.000 0.200 303 K C 0.529 176.922 176.600 -0.346 0.000 1.083 303 K CA -0.335 55.781 56.287 -0.285 0.000 0.959 303 K CB 0.383 32.591 32.500 -0.486 0.000 0.994 303 K HN 0.170 nan 8.250 nan 0.000 0.492 304 L N 1.208 122.221 121.223 -0.349 0.000 2.827 304 L HA -0.155 4.184 4.340 -0.002 0.000 0.637 304 L C -1.399 175.239 176.870 -0.386 0.000 1.007 304 L CA 0.028 54.704 54.840 -0.272 0.000 1.336 304 L CB -0.917 41.062 42.059 -0.134 0.000 1.826 304 L HN -0.144 nan 8.230 nan 0.000 0.871 305 V N 7.004 126.677 119.914 -0.402 0.000 2.383 305 V HA 0.530 4.648 4.120 -0.002 0.000 0.275 305 V C 1.052 177.098 176.094 -0.081 0.000 1.036 305 V CA -0.494 61.576 62.300 -0.382 0.000 0.889 305 V CB 1.436 33.004 31.823 -0.425 0.000 0.985 305 V HN 0.678 nan 8.190 nan 0.000 0.459 306 R N 2.940 123.472 120.500 0.052 0.000 2.560 306 R HA 0.619 4.958 4.340 -0.002 0.000 0.270 306 R C 0.389 176.730 176.300 0.067 0.000 1.074 306 R CA -0.396 55.741 56.100 0.062 0.000 1.140 306 R CB 0.804 31.157 30.300 0.088 0.000 1.073 306 R HN 0.804 nan 8.270 nan 0.000 0.527 307 A N 1.747 124.596 122.820 0.049 0.000 2.587 307 A HA -0.051 4.268 4.320 -0.002 0.000 0.235 307 A C 0.279 177.899 177.584 0.060 0.000 1.044 307 A CA 0.602 52.668 52.037 0.048 0.000 0.754 307 A CB -0.463 18.560 19.000 0.038 0.000 0.968 307 A HN 1.041 nan 8.150 nan 0.000 0.509 308 N N -0.518 118.219 118.700 0.062 0.000 2.878 308 N HA -0.149 4.589 4.740 -0.002 0.000 0.247 308 N C -0.443 175.113 175.510 0.076 0.000 1.021 308 N CA 1.250 54.340 53.050 0.066 0.000 0.873 308 N CB -0.989 37.531 38.487 0.055 0.000 1.128 308 N HN 0.873 nan 8.380 nan 0.000 0.571 309 E N 0.352 120.612 120.200 0.099 0.000 2.231 309 E HA 0.474 4.823 4.350 -0.002 0.000 0.277 309 E C 0.624 177.295 176.600 0.119 0.000 0.999 309 E CA -0.401 56.080 56.400 0.134 0.000 0.827 309 E CB 1.193 31.047 29.700 0.258 0.000 1.101 309 E HN 0.259 nan 8.360 nan 0.000 0.393 310 G N 2.083 110.924 108.800 0.070 0.000 2.420 310 G HA2 0.539 4.498 3.960 -0.002 0.000 0.284 310 G HA3 0.539 4.498 3.960 -0.002 0.000 0.284 310 G C -0.419 174.502 174.900 0.035 0.000 1.177 310 G CA -0.357 44.735 45.100 -0.014 0.000 0.841 310 G HN 0.387 nan 8.290 nan 0.000 0.527 311 I N 0.669 121.210 120.570 -0.048 0.000 2.619 311 I HA 0.385 4.553 4.170 -0.002 0.000 0.292 311 I C -0.742 175.300 176.117 -0.124 0.000 1.100 311 I CA -0.638 60.655 61.300 -0.011 0.000 1.043 311 I CB 2.552 40.569 38.000 0.029 0.000 1.239 311 I HN 0.211 nan 8.210 nan 0.000 0.420 312 I N 4.779 125.265 120.570 -0.139 0.000 2.418 312 I HA 0.559 4.727 4.170 -0.002 0.000 0.287 312 I C -0.083 175.950 176.117 -0.139 0.000 1.008 312 I CA -0.548 60.641 61.300 -0.184 0.000 1.104 312 I CB 1.955 39.759 38.000 -0.326 0.000 1.264 312 I HN 0.612 nan 8.210 nan 0.000 0.438 313 A N 4.295 127.059 122.820 -0.093 0.000 2.249 313 A HA 0.511 4.829 4.320 -0.002 0.000 0.314 313 A C -0.025 177.502 177.584 -0.094 0.000 1.290 313 A CA -0.382 51.609 52.037 -0.077 0.000 0.893 313 A CB 0.996 19.968 19.000 -0.047 0.000 1.165 313 A HN 0.612 nan 8.150 nan 0.000 0.530 314 S N 2.338 117.950 115.700 -0.147 0.000 2.400 314 S HA 0.105 4.574 4.470 -0.002 0.000 0.295 314 S C 1.298 175.771 174.600 -0.212 0.000 1.113 314 S CA -0.521 57.550 58.200 -0.214 0.000 1.064 314 S CB -0.182 62.715 63.200 -0.504 0.000 0.990 314 S HN 0.792 nan 8.310 nan 0.000 0.502 315 N N 4.972 123.593 118.700 -0.131 0.000 2.396 315 N HA -0.170 4.569 4.740 -0.002 0.000 0.180 315 N C 1.473 176.919 175.510 -0.106 0.000 1.028 315 N CA 0.796 53.783 53.050 -0.104 0.000 0.893 315 N CB -0.429 38.020 38.487 -0.062 0.000 0.967 315 N HN 0.792 nan 8.380 nan 0.000 0.440 316 Q N 0.489 120.208 119.800 -0.135 0.000 2.079 316 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 316 Q C 1.961 177.866 176.000 -0.159 0.000 0.974 316 Q CA 1.591 57.330 55.803 -0.107 0.000 0.840 316 Q CB -0.127 28.597 28.738 -0.024 0.000 0.898 316 Q HN 0.371 nan 8.270 nan 0.000 0.430 317 S N -0.460 115.009 115.700 -0.386 0.000 2.368 317 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 317 S C 1.965 176.507 174.600 -0.096 0.000 1.029 317 S CA 1.114 59.110 58.200 -0.341 0.000 0.988 317 S CB -0.387 62.407 63.200 -0.676 0.000 0.838 317 S HN 0.550 nan 8.310 nan 0.000 0.462 318 A N 1.934 124.707 122.820 -0.079 0.000 1.940 318 A HA -0.093 4.225 4.320 -0.002 0.000 0.219 318 A C 1.907 179.639 177.584 0.246 0.000 1.176 318 A CA 1.751 53.831 52.037 0.071 0.000 0.631 318 A CB -0.814 18.167 19.000 -0.031 0.000 0.814 318 A HN 0.605 nan 8.150 nan 0.000 0.446 319 N N -0.522 118.250 118.700 0.120 0.000 2.512 319 N HA -0.039 4.699 4.740 -0.002 0.000 0.183 319 N C 0.871 176.364 175.510 -0.028 0.000 1.073 319 N CA 0.549 53.623 53.050 0.041 0.000 0.911 319 N CB -0.032 38.402 38.487 -0.088 0.000 0.964 319 N HN 0.294 nan 8.380 nan 0.000 0.447 320 R N 0.267 120.805 120.500 0.062 0.000 2.577 320 R HA 0.130 4.469 4.340 -0.002 0.000 0.344 320 R C -0.467 175.912 176.300 0.132 0.000 1.037 320 R CA -0.309 55.825 56.100 0.057 0.000 1.102 320 R CB -0.233 30.074 30.300 0.011 0.000 1.313 320 R HN 0.056 nan 8.270 nan 0.000 0.561 321 D N 1.632 122.161 120.400 0.215 0.000 2.342 321 D HA 0.001 4.639 4.640 -0.002 0.000 0.260 321 D C 0.493 176.855 176.300 0.103 0.000 1.278 321 D CA 0.190 54.276 54.000 0.143 0.000 0.910 321 D CB 0.958 41.842 40.800 0.140 0.000 1.079 321 D HN -0.012 nan 8.370 nan 0.000 0.496 322 E N 2.369 122.604 120.200 0.059 0.000 2.219 322 E HA -0.212 4.136 4.350 -0.002 0.000 0.198 322 E C 1.445 178.031 176.600 -0.024 0.000 0.998 322 E CA 0.920 57.335 56.400 0.025 0.000 0.818 322 E CB 0.027 29.737 29.700 0.016 0.000 0.741 322 E HN 0.645 nan 8.360 nan 0.000 0.477 323 E N -0.205 119.970 120.200 -0.041 0.000 2.268 323 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 323 E C 1.252 177.750 176.600 -0.171 0.000 0.995 323 E CA 0.814 57.164 56.400 -0.084 0.000 0.836 323 E CB 0.346 30.007 29.700 -0.065 0.000 0.763 323 E HN 0.137 nan 8.360 nan 0.000 0.491 324 V N -0.444 119.317 119.914 -0.254 0.000 2.743 324 V HA 0.082 4.201 4.120 -0.002 0.000 0.237 324 V C 0.097 175.816 176.094 -0.626 0.000 1.113 324 V CA 0.397 62.368 62.300 -0.548 0.000 1.141 324 V CB 0.143 31.416 31.823 -0.918 0.000 0.873 324 V HN 0.055 nan 8.190 nan 0.000 0.486 325 F N 1.511 121.393 119.950 -0.113 0.000 2.361 325 F HA 0.459 4.985 4.527 -0.002 0.000 0.364 325 F C 0.415 176.142 175.800 -0.122 0.000 1.120 325 F CA -0.884 57.036 58.000 -0.134 0.000 1.102 325 F CB 0.500 39.421 39.000 -0.131 0.000 1.183 325 F HN 0.034 nan 8.300 nan 0.000 0.476 326 E N 3.617 123.814 120.200 -0.006 0.000 2.414 326 E HA -0.002 4.346 4.350 -0.002 0.000 0.263 326 E C -0.006 176.581 176.600 -0.022 0.000 1.000 326 E CA -0.102 56.281 56.400 -0.028 0.000 0.914 326 E CB 0.272 29.938 29.700 -0.057 0.000 0.948 326 E HN 0.595 nan 8.360 nan 0.000 0.444 327 N N 3.973 122.665 118.700 -0.014 0.000 2.688 327 N HA -0.151 4.588 4.740 -0.002 0.000 0.258 327 N C -2.096 173.410 175.510 -0.008 0.000 1.016 327 N CA 0.784 53.826 53.050 -0.014 0.000 0.747 327 N CB -0.815 37.651 38.487 -0.034 0.000 0.895 327 N HN 0.539 nan 8.380 nan 0.000 0.543 328 P HA -0.127 nan 4.420 nan 0.000 0.218 328 P C 0.454 177.767 177.300 0.022 0.000 1.148 328 P CA 1.190 64.304 63.100 0.023 0.000 0.822 328 P CB 0.277 32.016 31.700 0.065 0.000 0.784 329 D N -0.222 120.203 120.400 0.043 0.000 2.328 329 D HA 0.016 4.655 4.640 -0.002 0.000 0.226 329 D C 0.620 177.050 176.300 0.218 0.000 1.066 329 D CA 0.420 54.474 54.000 0.091 0.000 0.861 329 D CB 0.092 40.920 40.800 0.048 0.000 0.912 329 D HN 0.416 nan 8.370 nan 0.000 0.521 330 E N 0.515 120.794 120.200 0.131 0.000 2.175 330 E HA 0.165 4.514 4.350 -0.002 0.000 0.278 330 E C -1.087 175.491 176.600 -0.037 0.000 0.969 330 E CA -0.696 55.735 56.400 0.051 0.000 0.796 330 E CB 0.983 30.665 29.700 -0.030 0.000 1.104 330 E HN -0.184 nan 8.360 nan 0.000 0.395 331 F N 5.375 125.091 119.950 -0.390 0.000 2.421 331 F HA 0.292 4.817 4.527 -0.002 0.000 0.358 331 F C -0.529 175.022 175.800 -0.414 0.000 1.115 331 F CA -0.292 57.328 58.000 -0.634 0.000 1.160 331 F CB 0.443 38.820 39.000 -1.039 0.000 1.123 331 F HN 0.459 nan 8.300 nan 0.000 0.508 332 N N 7.301 125.681 118.700 -0.534 0.000 2.571 332 N HA 0.130 4.869 4.740 -0.002 0.000 0.286 332 N C 0.629 175.950 175.510 -0.316 0.000 1.138 332 N CA -0.482 52.401 53.050 -0.278 0.000 0.859 332 N CB 1.157 39.511 38.487 -0.221 0.000 1.414 332 N HN 0.865 nan 8.380 nan 0.000 0.529 333 M N 1.778 121.317 119.600 -0.101 0.000 2.549 333 M HA 0.080 4.559 4.480 -0.002 0.000 0.260 333 M C -0.262 176.074 176.300 0.060 0.000 1.076 333 M CA 1.109 56.423 55.300 0.024 0.000 1.090 333 M CB -0.086 32.676 32.600 0.269 0.000 1.418 333 M HN 0.242 nan 8.290 nan 0.000 0.486 334 N N 2.134 120.834 118.700 0.001 0.000 2.270 334 N HA 0.083 4.822 4.740 -0.002 0.000 0.198 334 N C -0.100 175.376 175.510 -0.057 0.000 1.117 334 N CA -0.010 53.047 53.050 0.010 0.000 0.845 334 N CB -0.029 38.464 38.487 0.010 0.000 0.980 334 N HN 0.608 nan 8.380 nan 0.000 0.486 335 R N 1.141 121.533 120.500 -0.179 0.000 2.679 335 R HA 0.114 4.453 4.340 -0.002 0.000 0.268 335 R C -0.002 176.095 176.300 -0.339 0.000 1.044 335 R CA -0.007 55.898 56.100 -0.325 0.000 1.105 335 R CB 0.818 30.784 30.300 -0.558 0.000 0.989 335 R HN -0.174 nan 8.270 nan 0.000 0.447 336 K N 3.476 123.724 120.400 -0.252 0.000 2.285 336 K HA 0.091 4.409 4.320 -0.002 0.000 0.286 336 K C -1.091 175.401 176.600 -0.180 0.000 1.072 336 K CA -0.509 55.710 56.287 -0.113 0.000 0.913 336 K CB 0.523 32.991 32.500 -0.053 0.000 1.067 336 K HN 0.459 nan 8.250 nan 0.000 0.479 337 W N 5.984 127.308 121.300 0.040 0.000 2.272 337 W HA 0.204 4.862 4.660 -0.002 0.000 0.318 337 W C -1.373 175.162 176.519 0.026 0.000 1.255 337 W CA -1.284 56.103 57.345 0.070 0.000 1.200 337 W CB 0.278 29.788 29.460 0.083 0.000 1.170 337 W HN 0.530 nan 8.180 nan 0.000 0.549 338 P HA 0.160 nan 4.420 nan 0.000 0.277 338 P C -1.762 175.585 177.300 0.077 0.000 1.271 338 P CA -0.885 62.234 63.100 0.032 0.000 0.795 338 P CB 0.673 32.268 31.700 -0.174 0.000 1.101 339 P HA -0.052 nan 4.420 nan 0.000 0.221 339 P C 0.067 177.395 177.300 0.046 0.000 1.150 339 P CA 1.059 64.183 63.100 0.040 0.000 0.800 339 P CB 0.285 31.994 31.700 0.016 0.000 0.787 340 Q N 1.747 121.531 119.800 -0.027 0.000 2.304 340 Q HA 0.191 4.530 4.340 -0.002 0.000 0.260 340 Q C -0.065 176.003 176.000 0.113 0.000 0.965 340 Q CA 0.011 55.798 55.803 -0.026 0.000 0.898 340 Q CB 0.015 28.562 28.738 -0.318 0.000 1.196 340 Q HN 0.244 nan 8.270 nan 0.000 0.402 341 D N 2.227 122.766 120.400 0.232 0.000 2.283 341 D HA 0.301 4.939 4.640 -0.002 0.000 0.248 341 D C -2.388 174.185 176.300 0.456 0.000 1.072 341 D CA -2.056 52.130 54.000 0.309 0.000 0.929 341 D CB 0.263 41.211 40.800 0.246 0.000 1.182 341 D HN 0.174 nan 8.370 nan 0.000 0.433 342 P HA 0.060 nan 4.420 nan 0.000 0.269 342 P C 0.046 177.502 177.300 0.260 0.000 1.215 342 P CA -0.241 63.114 63.100 0.424 0.000 0.780 342 P CB 0.806 32.649 31.700 0.238 0.000 0.898 343 L N 1.327 122.651 121.223 0.169 0.000 2.928 343 L HA 0.228 4.566 4.340 -0.002 0.000 0.246 343 L C 2.244 179.142 176.870 0.047 0.000 1.239 343 L CA -0.001 54.891 54.840 0.086 0.000 1.035 343 L CB -0.398 41.633 42.059 -0.047 0.000 1.360 343 L HN 0.487 nan 8.230 nan 0.000 0.529 344 G N 0.336 109.151 108.800 0.025 0.000 2.450 344 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 344 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 344 G C 0.986 175.679 174.900 -0.345 0.000 1.130 344 G CA 0.696 45.693 45.100 -0.171 0.000 0.760 344 G HN 0.345 nan 8.290 nan 0.000 0.557 345 F N 1.006 120.977 119.950 0.036 0.000 2.639 345 F HA 0.447 4.973 4.527 -0.003 0.000 0.302 345 F C 1.537 177.369 175.800 0.053 0.000 1.097 345 F CA 0.197 58.212 58.000 0.026 0.000 1.294 345 F CB 0.535 39.530 39.000 -0.008 0.000 1.027 345 F HN 0.401 nan 8.300 nan 0.000 0.550 346 G N 0.817 109.725 108.800 0.180 0.000 2.615 346 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.218 346 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.218 346 G C -1.284 173.804 174.900 0.313 0.000 1.339 346 G CA -0.611 44.600 45.100 0.186 0.000 0.884 346 G HN 0.126 nan 8.290 nan 0.000 0.559 347 F N -0.183 119.801 119.950 0.056 0.000 2.719 347 F HA 0.641 5.166 4.527 -0.002 0.000 0.309 347 F C 0.797 176.627 175.800 0.049 0.000 1.138 347 F CA 1.634 59.661 58.000 0.046 0.000 0.943 347 F CB 1.308 40.315 39.000 0.011 0.000 1.304 347 F HN 2.523 nan 8.300 nan 0.000 0.445 348 G N 3.712 112.168 108.800 -0.574 0.000 2.542 348 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.235 348 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.235 348 G C 0.161 174.963 174.900 -0.164 0.000 1.286 348 G CA 0.207 45.103 45.100 -0.340 0.000 0.904 348 G HN 0.670 nan 8.290 nan 0.000 0.577 349 D N -0.220 120.122 120.400 -0.096 0.000 2.178 349 D HA -0.018 4.621 4.640 -0.002 0.000 0.202 349 D C 1.842 178.104 176.300 -0.063 0.000 0.974 349 D CA 1.367 55.318 54.000 -0.081 0.000 0.841 349 D CB -0.213 40.522 40.800 -0.108 0.000 0.953 349 D HN 0.524 nan 8.370 nan 0.000 0.478 350 H N 0.098 119.172 119.070 0.005 0.000 2.539 350 H HA 0.102 4.657 4.556 -0.003 0.000 0.267 350 H C 0.636 176.012 175.328 0.081 0.000 0.982 350 H CA -0.151 55.918 56.048 0.036 0.000 1.146 350 H CB 0.300 30.026 29.762 -0.060 0.000 1.382 350 H HN 0.059 nan 8.280 nan 0.000 0.577 351 R N 1.077 121.656 120.500 0.131 0.000 2.583 351 R HA -0.061 4.278 4.340 -0.002 0.000 0.274 351 R C 0.006 176.372 176.300 0.111 0.000 0.998 351 R CA -0.039 56.129 56.100 0.114 0.000 1.081 351 R CB 0.175 30.497 30.300 0.036 0.000 0.940 351 R HN 0.231 nan 8.270 nan 0.000 0.413 352 C N 6.545 125.929 119.300 0.140 0.000 2.155 352 C HA -0.094 4.364 4.460 -0.002 0.000 0.396 352 C C 2.220 177.201 174.990 -0.014 0.000 1.545 352 C CA 0.022 59.106 59.018 0.111 0.000 1.442 352 C CB -1.584 26.312 27.740 0.260 0.000 2.553 352 C HN 0.973 nan 8.230 nan 0.000 0.598 353 I N 5.056 125.603 120.570 -0.040 0.000 2.361 353 I HA -0.085 4.083 4.170 -0.002 0.000 0.251 353 I C 1.988 177.925 176.117 -0.299 0.000 1.133 353 I CA 1.910 63.115 61.300 -0.159 0.000 1.413 353 I CB 0.067 37.949 38.000 -0.196 0.000 1.073 353 I HN 0.868 nan 8.210 nan 0.000 0.424 354 A N -0.128 122.503 122.820 -0.315 0.000 2.507 354 A HA 0.041 4.359 4.320 -0.002 0.000 0.270 354 A C 1.795 179.286 177.584 -0.155 0.000 1.318 354 A CA -0.069 51.840 52.037 -0.213 0.000 0.924 354 A CB -0.466 18.418 19.000 -0.195 0.000 1.061 354 A HN 0.556 nan 8.150 nan 0.000 0.516 355 E N 0.057 120.037 120.200 -0.367 0.000 2.058 355 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 355 E C 1.395 177.565 176.600 -0.718 0.000 0.997 355 E CA 1.667 57.551 56.400 -0.859 0.000 0.801 355 E CB -0.213 28.883 29.700 -1.007 0.000 0.746 355 E HN 0.767 nan 8.360 nan 0.000 0.450 356 H N -0.139 118.811 119.070 -0.200 0.000 2.389 356 H HA -0.103 4.451 4.556 -0.002 0.000 0.299 356 H C 2.275 177.589 175.328 -0.023 0.000 1.081 356 H CA 1.249 57.236 56.048 -0.102 0.000 1.345 356 H CB -0.285 29.456 29.762 -0.034 0.000 1.393 356 H HN 0.249 nan 8.280 nan 0.000 0.520 357 L N 1.209 122.515 121.223 0.138 0.000 2.056 357 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 357 L C 2.572 179.506 176.870 0.106 0.000 1.078 357 L CA 1.720 56.657 54.840 0.163 0.000 0.749 357 L CB -0.836 41.394 42.059 0.285 0.000 0.901 357 L HN 0.155 nan 8.230 nan 0.000 0.433 358 A N -0.385 122.473 122.820 0.063 0.000 1.883 358 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 358 A C 2.349 180.007 177.584 0.123 0.000 1.186 358 A CA 2.164 54.273 52.037 0.119 0.000 0.624 358 A CB -0.570 18.574 19.000 0.239 0.000 0.822 358 A HN 0.521 nan 8.150 nan 0.000 0.444 359 K N -0.485 119.932 120.400 0.027 0.000 2.097 359 K HA -0.013 4.305 4.320 -0.002 0.000 0.205 359 K C 2.291 178.956 176.600 0.108 0.000 1.050 359 K CA 0.995 57.326 56.287 0.072 0.000 0.938 359 K CB -0.295 32.194 32.500 -0.019 0.000 0.718 359 K HN 0.452 nan 8.250 nan 0.000 0.442 360 A N 1.670 124.544 122.820 0.090 0.000 1.902 360 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 360 A C 1.888 179.527 177.584 0.091 0.000 1.181 360 A CA 1.438 53.530 52.037 0.092 0.000 0.623 360 A CB -0.316 18.736 19.000 0.086 0.000 0.818 360 A HN 0.279 nan 8.150 nan 0.000 0.443 361 E N -0.250 120.002 120.200 0.087 0.000 2.072 361 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 361 E C 1.952 178.600 176.600 0.080 0.000 0.985 361 E CA 1.082 57.515 56.400 0.056 0.000 0.801 361 E CB -0.259 29.465 29.700 0.040 0.000 0.750 361 E HN 0.616 nan 8.360 nan 0.000 0.452 362 L N 0.554 121.875 121.223 0.163 0.000 2.093 362 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 362 L C 2.533 179.631 176.870 0.380 0.000 1.085 362 L CA 1.099 56.116 54.840 0.295 0.000 0.755 362 L CB -0.404 41.887 42.059 0.387 0.000 0.904 362 L HN 0.140 nan 8.230 nan 0.000 0.435 363 T N -1.393 113.331 114.554 0.284 0.000 2.821 363 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 363 T C 1.901 176.724 174.700 0.205 0.000 1.046 363 T CA 1.770 64.035 62.100 0.276 0.000 1.139 363 T CB -0.173 68.808 68.868 0.189 0.000 0.871 363 T HN 0.326 nan 8.240 nan 0.000 0.454 364 T N 1.690 116.320 114.554 0.127 0.000 2.777 364 T HA -0.041 4.308 4.350 -0.002 0.000 0.266 364 T C 2.174 176.900 174.700 0.044 0.000 1.040 364 T CA 0.729 62.870 62.100 0.069 0.000 1.141 364 T CB -0.434 68.451 68.868 0.028 0.000 0.868 364 T HN 0.128 nan 8.240 nan 0.000 0.444 365 V N 0.776 120.692 119.914 0.004 0.000 2.295 365 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 365 V C 1.955 177.935 176.094 -0.190 0.000 1.049 365 V CA 1.610 63.842 62.300 -0.113 0.000 1.024 365 V CB -0.639 30.995 31.823 -0.315 0.000 0.648 365 V HN 0.432 nan 8.190 nan 0.000 0.447 366 F N 0.716 120.787 119.950 0.201 0.000 2.802 366 F HA 0.005 4.530 4.527 -0.002 0.000 0.300 366 F C 2.256 178.145 175.800 0.149 0.000 1.168 366 F CA 0.935 59.055 58.000 0.200 0.000 1.433 366 F CB -0.501 38.678 39.000 0.298 0.000 1.115 366 F HN 0.275 nan 8.300 nan 0.000 0.582 367 S N -2.989 112.845 115.700 0.223 0.000 2.540 367 S HA 0.104 4.572 4.470 -0.002 0.000 0.218 367 S C 1.246 175.892 174.600 0.077 0.000 0.977 367 S CA 0.433 58.725 58.200 0.153 0.000 0.918 367 S CB -0.195 63.082 63.200 0.129 0.000 0.806 367 S HN 0.178 nan 8.310 nan 0.000 0.496 368 T N 1.438 116.011 114.554 0.031 0.000 3.028 368 T HA 0.272 4.620 4.350 -0.002 0.000 0.250 368 T C 1.333 175.941 174.700 -0.152 0.000 0.979 368 T CA 0.229 62.296 62.100 -0.055 0.000 1.004 368 T CB -0.367 68.460 68.868 -0.069 0.000 1.120 368 T HN 0.193 nan 8.240 nan 0.000 0.482 369 L N 1.337 122.438 121.223 -0.205 0.000 1.997 369 L HA -0.141 4.198 4.340 -0.002 0.000 0.216 369 L C 1.685 178.282 176.870 -0.454 0.000 1.074 369 L CA 2.065 56.652 54.840 -0.422 0.000 0.763 369 L CB -0.739 40.980 42.059 -0.567 0.000 0.890 369 L HN 0.341 nan 8.230 nan 0.000 0.434 370 Y N -1.476 118.805 120.300 -0.032 0.000 2.490 370 Y HA 0.041 4.590 4.550 -0.002 0.000 0.281 370 Y C 2.299 178.172 175.900 -0.045 0.000 1.174 370 Y CA 0.138 58.232 58.100 -0.009 0.000 1.295 370 Y CB -0.169 38.299 38.460 0.013 0.000 1.062 370 Y HN 0.297 nan 8.280 nan 0.000 0.522 371 Q N -0.134 119.662 119.800 -0.007 0.000 2.302 371 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 371 Q C 1.905 177.812 176.000 -0.156 0.000 0.936 371 Q CA 0.737 56.513 55.803 -0.045 0.000 0.886 371 Q CB 0.248 28.960 28.738 -0.043 0.000 0.986 371 Q HN 0.316 nan 8.270 nan 0.000 0.487 372 K N -0.318 119.892 120.400 -0.317 0.000 2.128 372 K HA 0.031 4.350 4.320 -0.002 0.000 0.202 372 K C -0.209 175.946 176.600 -0.741 0.000 1.050 372 K CA 0.710 56.624 56.287 -0.622 0.000 0.966 372 K CB 0.372 32.315 32.500 -0.928 0.000 0.759 372 K HN -0.080 nan 8.250 nan 0.000 0.454 373 F N 0.795 120.631 119.950 -0.191 0.000 2.550 373 F HA 0.376 4.901 4.527 -0.003 0.000 0.348 373 F C -2.144 173.657 175.800 0.002 0.000 1.219 373 F CA -2.766 55.154 58.000 -0.133 0.000 1.203 373 F CB 1.533 40.376 39.000 -0.261 0.000 1.436 373 F HN -0.019 nan 8.300 nan 0.000 0.541 374 P HA -0.125 nan 4.420 nan 0.000 0.218 374 P C 0.606 178.033 177.300 0.212 0.000 1.148 374 P CA 1.446 64.659 63.100 0.188 0.000 0.822 374 P CB 0.339 32.104 31.700 0.108 0.000 0.784 375 D N -1.062 119.460 120.400 0.205 0.000 2.358 375 D HA 0.083 4.722 4.640 -0.002 0.000 0.224 375 D C 0.446 176.857 176.300 0.184 0.000 1.123 375 D CA -0.248 53.852 54.000 0.166 0.000 0.833 375 D CB -0.377 40.498 40.800 0.125 0.000 0.946 375 D HN 0.123 nan 8.370 nan 0.000 0.505 376 L N 2.109 123.481 121.223 0.249 0.000 2.513 376 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 376 L C 0.164 177.144 176.870 0.183 0.000 1.187 376 L CA 0.509 55.471 54.840 0.203 0.000 0.895 376 L CB 0.022 42.170 42.059 0.149 0.000 1.147 376 L HN -0.012 nan 8.230 nan 0.000 0.483 377 K N 3.402 123.863 120.400 0.101 0.000 2.527 377 K HA 0.557 4.876 4.320 -0.002 0.000 0.260 377 K C -1.534 175.085 176.600 0.031 0.000 0.937 377 K CA -1.059 55.271 56.287 0.072 0.000 0.826 377 K CB 1.413 33.940 32.500 0.044 0.000 1.359 377 K HN 0.234 nan 8.250 nan 0.000 0.434 378 V N 2.305 122.235 119.914 0.028 0.000 2.529 378 V HA 0.083 4.202 4.120 -0.002 0.000 0.292 378 V C 1.342 177.426 176.094 -0.016 0.000 1.028 378 V CA 0.563 62.865 62.300 0.003 0.000 1.074 378 V CB 0.707 32.530 31.823 0.001 0.000 0.958 378 V HN 1.031 nan 8.190 nan 0.000 0.481 379 A N 4.992 127.793 122.820 -0.032 0.000 2.167 379 A HA 0.231 4.550 4.320 -0.002 0.000 0.214 379 A C 0.822 178.386 177.584 -0.035 0.000 1.151 379 A CA 0.907 52.919 52.037 -0.042 0.000 0.735 379 A CB -0.170 18.794 19.000 -0.059 0.000 0.802 379 A HN 0.986 nan 8.150 nan 0.000 0.467 380 V N -4.167 115.728 119.914 -0.032 0.000 2.881 380 V HA 0.628 4.747 4.120 -0.002 0.000 0.316 380 V C -3.135 172.947 176.094 -0.020 0.000 1.070 380 V CA -3.028 59.255 62.300 -0.028 0.000 0.976 380 V CB 1.058 32.861 31.823 -0.033 0.000 1.038 380 V HN 0.031 nan 8.190 nan 0.000 0.446 381 P HA 0.249 nan 4.420 nan 0.000 0.265 381 P C 1.113 178.414 177.300 0.002 0.000 1.193 381 P CA 0.003 63.100 63.100 -0.005 0.000 0.765 381 P CB 0.521 32.221 31.700 -0.001 0.000 0.823 382 L N 2.280 123.507 121.223 0.006 0.000 2.089 382 L HA -0.232 4.106 4.340 -0.002 0.000 0.213 382 L C 2.369 179.277 176.870 0.064 0.000 1.079 382 L CA 2.060 56.915 54.840 0.024 0.000 0.758 382 L CB -1.103 40.967 42.059 0.018 0.000 0.891 382 L HN 0.604 nan 8.230 nan 0.000 0.433 383 G N -0.741 108.091 108.800 0.053 0.000 2.559 383 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 383 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 383 G C 1.459 176.403 174.900 0.073 0.000 1.126 383 G CA 0.268 45.412 45.100 0.072 0.000 0.778 383 G HN 0.208 nan 8.290 nan 0.000 0.543 384 K N -0.086 120.338 120.400 0.040 0.000 2.372 384 K HA 0.344 4.662 4.320 -0.002 0.000 0.200 384 K C 0.565 177.156 176.600 -0.015 0.000 1.022 384 K CA -0.398 55.901 56.287 0.019 0.000 1.125 384 K CB 0.188 32.689 32.500 0.001 0.000 0.855 384 K HN 0.259 nan 8.250 nan 0.000 0.524 385 I N 1.805 122.350 120.570 -0.041 0.000 2.618 385 I HA -0.094 4.074 4.170 -0.002 0.000 0.284 385 I C 0.566 176.528 176.117 -0.259 0.000 1.146 385 I CA 0.198 61.367 61.300 -0.219 0.000 1.425 385 I CB 0.404 38.155 38.000 -0.415 0.000 1.383 385 I HN 0.214 nan 8.210 nan 0.000 0.562 386 N N 6.725 125.287 118.700 -0.230 0.000 2.605 386 N HA 0.082 4.820 4.740 -0.002 0.000 0.258 386 N C -0.809 174.600 175.510 -0.169 0.000 1.156 386 N CA -0.363 52.610 53.050 -0.129 0.000 1.008 386 N CB 0.277 38.717 38.487 -0.077 0.000 1.354 386 N HN 0.343 nan 8.380 nan 0.000 0.509 387 Y N 0.695 120.992 120.300 -0.005 0.000 2.299 387 Y HA 0.051 4.599 4.550 -0.002 0.000 0.335 387 Y C 1.617 177.511 175.900 -0.010 0.000 1.287 387 Y CA -0.466 57.630 58.100 -0.008 0.000 1.424 387 Y CB 0.522 38.980 38.460 -0.004 0.000 1.326 387 Y HN 0.303 nan 8.280 nan 0.000 0.567 388 T N 0.711 115.368 114.554 0.171 0.000 2.856 388 T HA 0.191 4.539 4.350 -0.002 0.000 0.306 388 T C -2.494 172.250 174.700 0.073 0.000 1.062 388 T CA -1.656 60.493 62.100 0.082 0.000 1.083 388 T CB 0.337 69.239 68.868 0.057 0.000 0.984 388 T HN 0.336 nan 8.240 nan 0.000 0.542 389 P HA 0.069 nan 4.420 nan 0.000 0.266 389 P C 1.183 178.485 177.300 0.005 0.000 1.195 389 P CA -0.240 62.872 63.100 0.019 0.000 0.768 389 P CB 0.534 32.236 31.700 0.002 0.000 0.838 390 L N 1.727 122.947 121.223 -0.005 0.000 2.189 390 L HA -0.211 4.127 4.340 -0.002 0.000 0.214 390 L C 2.013 178.859 176.870 -0.039 0.000 1.097 390 L CA 1.591 56.416 54.840 -0.025 0.000 0.764 390 L CB -0.927 41.113 42.059 -0.032 0.000 0.900 390 L HN 0.544 nan 8.230 nan 0.000 0.436 391 N N -0.656 118.019 118.700 -0.042 0.000 2.398 391 N HA -0.016 4.722 4.740 -0.002 0.000 0.188 391 N C 0.678 176.141 175.510 -0.079 0.000 1.122 391 N CA 0.108 53.117 53.050 -0.069 0.000 0.866 391 N CB 0.335 38.783 38.487 -0.065 0.000 0.970 391 N HN 0.252 nan 8.380 nan 0.000 0.462 392 R N 0.604 121.074 120.500 -0.050 0.000 2.810 392 R HA 0.311 4.650 4.340 -0.002 0.000 0.245 392 R C -0.309 175.977 176.300 -0.025 0.000 1.168 392 R CA -0.675 55.400 56.100 -0.041 0.000 1.096 392 R CB 0.368 30.654 30.300 -0.024 0.000 1.259 392 R HN 0.071 nan 8.270 nan 0.000 0.518 393 D N 0.570 120.962 120.400 -0.014 0.000 2.378 393 D HA -0.018 4.620 4.640 -0.002 0.000 0.238 393 D C -0.154 176.157 176.300 0.018 0.000 1.180 393 D CA 0.047 54.049 54.000 0.004 0.000 0.895 393 D CB 1.127 41.928 40.800 0.002 0.000 1.192 393 D HN -0.009 nan 8.370 nan 0.000 0.438 394 V N 0.879 120.812 119.914 0.032 0.000 2.655 394 V HA 0.491 4.610 4.120 -0.002 0.000 0.300 394 V C 0.622 176.744 176.094 0.047 0.000 1.044 394 V CA 0.996 63.323 62.300 0.044 0.000 1.095 394 V CB 0.517 32.377 31.823 0.062 0.000 0.952 394 V HN 0.710 nan 8.190 nan 0.000 0.485 395 G N 5.602 114.454 108.800 0.088 0.000 2.430 395 G HA2 0.492 4.450 3.960 -0.002 0.000 0.300 395 G HA3 0.492 4.450 3.960 -0.002 0.000 0.300 395 G C -1.773 173.196 174.900 0.116 0.000 1.330 395 G CA -0.713 44.430 45.100 0.072 0.000 0.813 395 G HN 0.748 nan 8.290 nan 0.000 0.487 396 I N 0.631 121.216 120.570 0.025 0.000 2.533 396 I HA 0.272 4.440 4.170 -0.002 0.000 0.290 396 I C 0.987 177.077 176.117 -0.046 0.000 1.056 396 I CA -0.904 60.358 61.300 -0.062 0.000 1.057 396 I CB 2.354 40.268 38.000 -0.143 0.000 1.240 396 I HN 0.297 nan 8.210 nan 0.000 0.423 397 V N 3.124 123.007 119.914 -0.052 0.000 2.283 397 V HA -0.082 4.037 4.120 -0.002 0.000 0.243 397 V C 0.526 176.597 176.094 -0.040 0.000 1.039 397 V CA 1.406 63.685 62.300 -0.035 0.000 1.016 397 V CB -0.563 31.244 31.823 -0.026 0.000 0.650 397 V HN 0.905 nan 8.190 nan 0.000 0.449 398 D N -1.198 119.168 120.400 -0.057 0.000 2.596 398 D HA 0.372 5.011 4.640 -0.002 0.000 0.234 398 D C -1.362 174.898 176.300 -0.067 0.000 1.181 398 D CA -0.501 53.471 54.000 -0.047 0.000 0.856 398 D CB 3.040 43.818 40.800 -0.036 0.000 1.498 398 D HN 0.078 nan 8.370 nan 0.000 0.446 399 L N 1.242 122.439 121.223 -0.045 0.000 2.573 399 L HA 0.307 4.646 4.340 -0.002 0.000 0.260 399 L C -3.006 173.846 176.870 -0.029 0.000 0.997 399 L CA -1.531 53.281 54.840 -0.047 0.000 0.890 399 L CB 2.239 44.279 42.059 -0.031 0.000 1.179 399 L HN 0.142 nan 8.230 nan 0.000 0.439 400 P HA 0.161 nan 4.420 nan 0.000 0.271 400 P C -0.797 176.481 177.300 -0.037 0.000 1.226 400 P CA 0.050 63.127 63.100 -0.039 0.000 0.765 400 P CB 1.192 32.865 31.700 -0.046 0.000 0.835 401 V N 2.433 122.322 119.914 -0.042 0.000 3.007 401 V HA 0.769 4.888 4.120 -0.002 0.000 0.311 401 V C -0.533 175.491 176.094 -0.117 0.000 1.120 401 V CA -1.187 61.089 62.300 -0.041 0.000 0.980 401 V CB 2.135 33.961 31.823 0.004 0.000 1.033 401 V HN 0.449 nan 8.190 nan 0.000 0.429 402 I N 1.124 121.610 120.570 -0.139 0.000 2.785 402 I HA 0.993 5.162 4.170 -0.002 0.000 0.302 402 I C -0.760 175.228 176.117 -0.214 0.000 1.069 402 I CA -0.756 60.354 61.300 -0.315 0.000 1.045 402 I CB 2.196 40.063 38.000 -0.222 0.000 1.236 402 I HN 0.898 nan 8.210 nan 0.000 0.429 403 F N 0.000 119.838 119.950 -0.187 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.892 58.000 -0.180 0.000 1.383 403 F CB 0.000 38.686 39.000 -0.523 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574