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 2qty_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASISRFRGC LAGALLGDCV GAVYEAHDTV SLASVLSHVE SLEPXXXXXX DATA SEQUENCE XXXXETLYYT DDTAMTRALV QSLLAKEAFD EVDMAHRFAQ EYKKDPDRGY DATA SEQUENCE GAGVITVFKK LLNPKCRDVY EPARAQFNGK GSYGNGGAMR VAGISLAYSS DATA SEQUENCE VQDVQKFARL SAQLTHASSL GYNGAILQAL AVHLALQGVS SSEHFLEQLL DATA SEQUENCE GHMEELEGDA QSVLDAKELG MEERPYSSRL KKVGELLDQD VVSREEVVSE DATA SEQUENCE LGNGIAAFES VPTAIYCFLR CMEPHPEIPS TFNSLQRTLI YSISLGGDTD DATA SEQUENCE TIATMAGAIA GAYYGMEQVP ESWQQSCEGF EETDVLAQSL HRVFQES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 2.178 124.990 122.820 -0.013 0.000 2.388 2 A HA 0.517 4.838 4.320 0.002 0.000 0.257 2 A C 1.005 178.577 177.584 -0.020 0.000 1.095 2 A CA 0.301 52.322 52.037 -0.025 0.000 0.791 2 A CB 0.379 19.345 19.000 -0.057 0.000 1.029 2 A HN 1.142 nan 8.150 nan 0.000 0.489 3 S N 2.644 118.345 115.700 0.002 0.000 2.383 3 S HA -0.234 4.237 4.470 0.002 0.000 0.229 3 S C 1.739 176.269 174.600 -0.116 0.000 1.030 3 S CA 1.582 59.819 58.200 0.061 0.000 1.002 3 S CB -0.754 62.550 63.200 0.173 0.000 0.829 3 S HN 0.763 nan 8.310 nan 0.000 0.467 4 I N 1.480 121.758 120.570 -0.488 0.000 2.361 4 I HA -0.178 3.993 4.170 0.002 0.000 0.251 4 I C 2.614 178.640 176.117 -0.152 0.000 1.133 4 I CA 1.389 62.297 61.300 -0.653 0.000 1.413 4 I CB -0.313 37.232 38.000 -0.759 0.000 1.073 4 I HN 0.433 nan 8.210 nan 0.000 0.424 5 S N 0.685 116.343 115.700 -0.069 0.000 2.383 5 S HA -0.171 4.300 4.470 0.002 0.000 0.227 5 S C 2.144 176.797 174.600 0.088 0.000 1.026 5 S CA 1.161 59.370 58.200 0.015 0.000 0.981 5 S CB -0.242 62.962 63.200 0.008 0.000 0.818 5 S HN 0.478 nan 8.310 nan 0.000 0.472 6 R N -0.740 119.841 120.500 0.135 0.000 2.092 6 R HA -0.001 4.340 4.340 0.002 0.000 0.231 6 R C 1.950 178.397 176.300 0.246 0.000 1.119 6 R CA 1.492 57.701 56.100 0.181 0.000 0.970 6 R CB -0.478 29.943 30.300 0.202 0.000 0.864 6 R HN 0.399 nan 8.270 nan 0.000 0.440 7 F N 1.161 121.132 119.950 0.036 0.000 2.075 7 F HA -0.120 4.408 4.527 0.002 0.000 0.297 7 F C 2.497 178.327 175.800 0.050 0.000 1.113 7 F CA 1.372 59.409 58.000 0.062 0.000 1.218 7 F CB -0.447 38.610 39.000 0.095 0.000 0.984 7 F HN -0.128 nan 8.300 nan 0.000 0.472 8 R N -0.323 120.318 120.500 0.235 0.000 2.091 8 R HA -0.129 4.212 4.340 0.002 0.000 0.238 8 R C 2.535 178.907 176.300 0.119 0.000 1.136 8 R CA 1.312 57.498 56.100 0.144 0.000 0.959 8 R CB -1.284 29.076 30.300 0.100 0.000 0.856 8 R HN 0.406 nan 8.270 nan 0.000 0.437 9 G N 0.398 109.268 108.800 0.116 0.000 2.422 9 G HA2 -0.314 3.647 3.960 0.002 0.000 0.218 9 G HA3 -0.314 3.647 3.960 0.002 0.000 0.218 9 G C 1.582 176.539 174.900 0.094 0.000 1.146 9 G CA 0.834 45.998 45.100 0.107 0.000 0.769 9 G HN 0.441 nan 8.290 nan 0.000 0.547 10 C N 0.346 119.688 119.300 0.069 0.000 2.442 10 C HA 0.060 4.521 4.460 0.002 0.000 0.279 10 C C 2.902 177.911 174.990 0.032 0.000 1.237 10 C CA 1.040 60.072 59.018 0.024 0.000 1.722 10 C CB -1.093 26.619 27.740 -0.047 0.000 2.056 10 C HN 0.400 nan 8.230 nan 0.000 0.469 11 L N 1.017 122.264 121.223 0.039 0.000 2.141 11 L HA -0.045 4.296 4.340 0.002 0.000 0.209 11 L C 2.989 179.902 176.870 0.071 0.000 1.094 11 L CA 1.455 56.322 54.840 0.046 0.000 0.763 11 L CB -0.892 41.198 42.059 0.051 0.000 0.908 11 L HN 0.500 nan 8.230 nan 0.000 0.437 12 A N 0.594 123.471 122.820 0.094 0.000 1.873 12 A HA -0.100 4.221 4.320 0.002 0.000 0.215 12 A C 2.420 180.073 177.584 0.115 0.000 1.186 12 A CA 1.669 53.776 52.037 0.117 0.000 0.616 12 A CB -1.167 17.909 19.000 0.126 0.000 0.823 12 A HN 0.413 nan 8.150 nan 0.000 0.442 13 G N -0.540 108.324 108.800 0.107 0.000 2.422 13 G HA2 0.013 3.974 3.960 0.002 0.000 0.218 13 G HA3 0.013 3.974 3.960 0.002 0.000 0.218 13 G C 1.721 176.680 174.900 0.098 0.000 1.146 13 G CA 1.454 46.624 45.100 0.116 0.000 0.769 13 G HN 0.781 nan 8.290 nan 0.000 0.547 14 A N 0.519 123.381 122.820 0.070 0.000 1.877 14 A HA 0.053 4.374 4.320 0.002 0.000 0.216 14 A C 2.356 179.978 177.584 0.063 0.000 1.186 14 A CA 1.696 53.764 52.037 0.053 0.000 0.620 14 A CB -0.469 18.547 19.000 0.027 0.000 0.822 14 A HN 0.484 nan 8.150 nan 0.000 0.443 15 L N -0.389 120.877 121.223 0.071 0.000 2.046 15 L HA -0.076 4.265 4.340 0.002 0.000 0.208 15 L C 2.247 179.182 176.870 0.107 0.000 1.077 15 L CA 1.581 56.471 54.840 0.083 0.000 0.747 15 L CB -0.439 41.678 42.059 0.097 0.000 0.896 15 L HN 0.384 nan 8.230 nan 0.000 0.432 16 L N -0.568 120.727 121.223 0.121 0.000 2.017 16 L HA -0.132 4.210 4.340 0.002 0.000 0.208 16 L C 2.575 179.512 176.870 0.111 0.000 1.073 16 L CA 1.434 56.353 54.840 0.133 0.000 0.745 16 L CB -1.429 40.748 42.059 0.197 0.000 0.894 16 L HN 0.453 nan 8.230 nan 0.000 0.432 17 G N -0.434 108.431 108.800 0.110 0.000 2.476 17 G HA2 -0.386 3.575 3.960 0.002 0.000 0.218 17 G HA3 -0.386 3.575 3.960 0.002 0.000 0.218 17 G C 1.258 176.206 174.900 0.080 0.000 1.164 17 G CA 1.318 46.473 45.100 0.093 0.000 0.768 17 G HN 0.381 nan 8.290 nan 0.000 0.560 18 D N -0.529 119.918 120.400 0.079 0.000 2.103 18 D HA -0.067 4.574 4.640 0.002 0.000 0.199 18 D C 2.544 178.900 176.300 0.093 0.000 0.978 18 D CA 1.020 55.068 54.000 0.080 0.000 0.829 18 D CB -0.603 40.247 40.800 0.084 0.000 0.981 18 D HN 0.251 nan 8.370 nan 0.000 0.464 19 C N -0.385 118.977 119.300 0.103 0.000 2.436 19 C HA -0.036 4.425 4.460 0.002 0.000 0.277 19 C C 2.907 177.937 174.990 0.066 0.000 1.241 19 C CA 0.651 59.724 59.018 0.091 0.000 1.721 19 C CB -0.831 26.958 27.740 0.081 0.000 2.043 19 C HN 0.240 nan 8.230 nan 0.000 0.472 20 V N 1.098 121.041 119.914 0.049 0.000 2.548 20 V HA -0.023 4.098 4.120 0.002 0.000 0.249 20 V C 2.567 178.774 176.094 0.188 0.000 1.055 20 V CA 2.222 64.561 62.300 0.064 0.000 1.065 20 V CB -1.414 30.377 31.823 -0.052 0.000 0.681 20 V HN 0.661 nan 8.190 nan 0.000 0.462 21 G N -0.421 108.454 108.800 0.125 0.000 2.511 21 G HA2 -0.038 3.923 3.960 0.002 0.000 0.217 21 G HA3 -0.038 3.923 3.960 0.002 0.000 0.217 21 G C 1.721 176.656 174.900 0.058 0.000 1.133 21 G CA 0.826 46.001 45.100 0.124 0.000 0.792 21 G HN 0.559 nan 8.290 nan 0.000 0.539 22 A N 1.004 123.841 122.820 0.027 0.000 1.883 22 A HA -0.063 4.258 4.320 0.002 0.000 0.217 22 A C 2.668 180.173 177.584 -0.132 0.000 1.186 22 A CA 2.503 54.529 52.037 -0.018 0.000 0.624 22 A CB -0.889 18.123 19.000 0.020 0.000 0.822 22 A HN 0.757 nan 8.150 nan 0.000 0.444 23 V N -3.584 116.159 119.914 -0.286 0.000 2.594 23 V HA -0.255 3.866 4.120 0.002 0.000 0.253 23 V C 2.061 177.715 176.094 -0.734 0.000 1.069 23 V CA 1.760 63.751 62.300 -0.516 0.000 1.082 23 V CB -1.568 29.727 31.823 -0.880 0.000 0.680 23 V HN 0.612 nan 8.190 nan 0.000 0.469 24 Y N 0.386 120.394 120.300 -0.487 0.000 2.466 24 Y HA 0.325 4.876 4.550 0.003 0.000 0.272 24 Y C 1.401 176.998 175.900 -0.506 0.000 1.169 24 Y CA -0.319 57.285 58.100 -0.827 0.000 1.285 24 Y CB -0.022 38.160 38.460 -0.464 0.000 1.078 24 Y HN 0.303 nan 8.280 nan 0.000 0.523 25 E N 1.141 121.267 120.200 -0.123 0.000 2.465 25 E HA 0.151 4.502 4.350 0.002 0.000 0.260 25 E C 0.933 177.607 176.600 0.123 0.000 0.980 25 E CA 0.835 57.243 56.400 0.013 0.000 0.927 25 E CB 0.329 30.038 29.700 0.014 0.000 0.934 25 E HN 0.450 nan 8.360 nan 0.000 0.459 26 A N 3.701 126.592 122.820 0.120 0.000 3.383 26 A HA -0.235 4.086 4.320 0.002 0.000 0.264 26 A C -0.188 177.517 177.584 0.202 0.000 1.154 26 A CA 1.171 53.288 52.037 0.133 0.000 1.179 26 A CB -2.302 16.761 19.000 0.105 0.000 1.133 26 A HN 0.878 nan 8.150 nan 0.000 0.933 27 H N 0.494 119.591 119.070 0.045 0.000 2.848 27 H HA 0.198 4.755 4.556 0.002 0.000 0.317 27 H C 1.296 176.636 175.328 0.020 0.000 1.046 27 H CA 0.037 56.113 56.048 0.046 0.000 1.470 27 H CB 0.690 30.510 29.762 0.097 0.000 1.483 27 H HN 0.688 nan 8.280 nan 0.000 0.548 28 D N 1.615 122.070 120.400 0.092 0.000 2.183 28 D HA -0.101 4.540 4.640 0.002 0.000 0.203 28 D C 0.709 177.032 176.300 0.037 0.000 0.969 28 D CA 0.675 54.703 54.000 0.046 0.000 0.842 28 D CB 0.082 40.892 40.800 0.017 0.000 0.957 28 D HN 0.502 nan 8.370 nan 0.000 0.484 29 T N -2.428 112.155 114.554 0.048 0.000 2.893 29 T HA 0.668 5.019 4.350 0.002 0.000 0.291 29 T C -0.707 174.013 174.700 0.032 0.000 1.028 29 T CA -1.005 61.110 62.100 0.024 0.000 0.995 29 T CB 2.394 71.269 68.868 0.011 0.000 1.051 29 T HN -0.107 nan 8.240 nan 0.000 0.470 30 V N 2.781 122.670 119.914 -0.042 0.000 2.524 30 V HA 0.550 4.671 4.120 0.002 0.000 0.297 30 V C 0.382 176.398 176.094 -0.130 0.000 1.035 30 V CA -0.934 61.278 62.300 -0.147 0.000 0.867 30 V CB 1.778 33.380 31.823 -0.368 0.000 1.004 30 V HN 1.238 nan 8.190 nan 0.000 0.426 31 S N 4.579 120.225 115.700 -0.090 0.000 2.576 31 S HA 0.312 4.783 4.470 0.002 0.000 0.276 31 S C 0.961 175.516 174.600 -0.076 0.000 1.339 31 S CA -0.411 57.758 58.200 -0.051 0.000 1.039 31 S CB 1.356 64.549 63.200 -0.011 0.000 0.902 31 S HN 0.661 nan 8.310 nan 0.000 0.516 32 L N 3.151 124.353 121.223 -0.034 0.000 2.042 32 L HA -0.004 4.338 4.340 0.002 0.000 0.210 32 L C 2.603 179.467 176.870 -0.011 0.000 1.076 32 L CA 2.477 57.303 54.840 -0.023 0.000 0.749 32 L CB -1.518 40.549 42.059 0.014 0.000 0.893 32 L HN 0.964 nan 8.230 nan 0.000 0.432 33 A N -1.624 121.203 122.820 0.011 0.000 1.940 33 A HA -0.268 4.054 4.320 0.002 0.000 0.219 33 A C 2.532 180.140 177.584 0.039 0.000 1.176 33 A CA 2.102 54.159 52.037 0.034 0.000 0.631 33 A CB -1.176 17.846 19.000 0.037 0.000 0.814 33 A HN 0.565 nan 8.150 nan 0.000 0.446 34 S N -0.671 115.042 115.700 0.021 0.000 2.348 34 S HA -0.135 4.336 4.470 0.002 0.000 0.221 34 S C 1.923 176.573 174.600 0.083 0.000 1.033 34 S CA 1.735 59.971 58.200 0.061 0.000 1.010 34 S CB -0.545 62.687 63.200 0.052 0.000 0.891 34 S HN 0.346 nan 8.310 nan 0.000 0.442 35 V N 2.363 122.247 119.914 -0.050 0.000 2.343 35 V HA -0.137 3.984 4.120 0.002 0.000 0.247 35 V C 2.407 178.524 176.094 0.038 0.000 1.051 35 V CA 1.726 64.008 62.300 -0.030 0.000 1.036 35 V CB -0.810 30.908 31.823 -0.176 0.000 0.654 35 V HN 0.462 nan 8.190 nan 0.000 0.451 36 L N -0.010 121.224 121.223 0.017 0.000 2.093 36 L HA -0.130 4.212 4.340 0.002 0.000 0.208 36 L C 2.626 179.551 176.870 0.092 0.000 1.085 36 L CA 1.590 56.459 54.840 0.049 0.000 0.755 36 L CB -0.649 41.467 42.059 0.096 0.000 0.904 36 L HN 0.316 nan 8.230 nan 0.000 0.435 37 S N -1.449 114.310 115.700 0.099 0.000 2.382 37 S HA -0.227 4.244 4.470 0.002 0.000 0.228 37 S C 1.860 176.526 174.600 0.109 0.000 1.027 37 S CA 1.099 59.359 58.200 0.100 0.000 0.991 37 S CB -0.399 62.859 63.200 0.097 0.000 0.823 37 S HN 0.467 nan 8.310 nan 0.000 0.469 38 H N 2.048 121.126 119.070 0.013 0.000 2.267 38 H HA -0.084 4.473 4.556 0.002 0.000 0.297 38 H C 2.169 177.411 175.328 -0.144 0.000 1.080 38 H CA 2.109 58.139 56.048 -0.031 0.000 1.278 38 H CB -0.610 29.186 29.762 0.057 0.000 1.365 38 H HN 0.262 nan 8.280 nan 0.000 0.489 39 V N -1.257 118.524 119.914 -0.221 0.000 2.453 39 V HA -0.106 4.015 4.120 0.002 0.000 0.247 39 V C 1.906 177.850 176.094 -0.250 0.000 1.048 39 V CA 1.924 63.896 62.300 -0.547 0.000 1.049 39 V CB -0.592 30.769 31.823 -0.770 0.000 0.672 39 V HN 0.376 nan 8.190 nan 0.000 0.457 40 E N 1.982 122.172 120.200 -0.016 0.000 2.209 40 E HA -0.182 4.169 4.350 0.002 0.000 0.196 40 E C 2.363 178.969 176.600 0.011 0.000 0.993 40 E CA 1.666 58.112 56.400 0.076 0.000 0.819 40 E CB -0.269 29.495 29.700 0.106 0.000 0.745 40 E HN 0.891 nan 8.360 nan 0.000 0.477 41 S N 0.614 116.282 115.700 -0.053 0.000 2.474 41 S HA -0.066 4.405 4.470 0.002 0.000 0.235 41 S C 1.915 176.461 174.600 -0.090 0.000 0.997 41 S CA 0.502 58.667 58.200 -0.059 0.000 0.949 41 S CB -0.299 62.864 63.200 -0.062 0.000 0.766 41 S HN 0.206 nan 8.310 nan 0.000 0.517 42 L N 0.540 121.675 121.223 -0.147 0.000 2.313 42 L HA 0.145 4.486 4.340 0.002 0.000 0.214 42 L C 0.772 177.652 176.870 0.017 0.000 1.119 42 L CA 0.444 55.213 54.840 -0.118 0.000 0.809 42 L CB -0.485 41.420 42.059 -0.258 0.000 0.933 42 L HN 0.277 nan 8.230 nan 0.000 0.449 43 E N 1.051 121.290 120.200 0.065 0.000 2.366 43 E HA 0.275 4.627 4.350 0.002 0.000 0.266 43 E C -1.850 174.778 176.600 0.047 0.000 1.051 43 E CA -1.583 54.875 56.400 0.096 0.000 0.884 43 E CB -0.021 29.750 29.700 0.118 0.000 1.006 43 E HN 0.037 nan 8.360 nan 0.000 0.417 56 T N -1.365 113.055 114.554 -0.223 0.000 2.912 56 T HA 0.637 4.988 4.350 0.002 0.000 0.280 56 T C 0.346 174.771 174.700 -0.458 0.000 0.989 56 T CA -0.808 61.108 62.100 -0.308 0.000 0.995 56 T CB 0.492 69.170 68.868 -0.318 0.000 1.077 56 T HN 0.281 nan 8.240 nan 0.000 0.531 57 L N 2.015 123.044 121.223 -0.324 0.000 2.278 57 L HA 0.353 4.694 4.340 0.002 0.000 0.287 57 L C -0.656 176.067 176.870 -0.245 0.000 1.072 57 L CA -0.961 53.747 54.840 -0.219 0.000 0.819 57 L CB -0.039 41.951 42.059 -0.114 0.000 1.176 57 L HN 0.651 nan 8.230 nan 0.000 0.435 58 Y N 2.274 122.561 120.300 -0.022 0.000 2.301 58 Y HA 0.265 4.816 4.550 0.002 0.000 0.325 58 Y C 0.380 176.259 175.900 -0.035 0.000 1.203 58 Y CA -0.461 57.589 58.100 -0.083 0.000 1.255 58 Y CB 0.594 38.968 38.460 -0.142 0.000 1.232 58 Y HN 0.416 nan 8.280 nan 0.000 0.501 59 Y N -0.727 119.679 120.300 0.176 0.000 2.408 59 Y HA 0.726 5.277 4.550 0.002 0.000 0.324 59 Y C 0.352 176.289 175.900 0.062 0.000 1.302 59 Y CA -1.118 57.038 58.100 0.094 0.000 1.384 59 Y CB 0.023 38.529 38.460 0.077 0.000 1.367 59 Y HN 0.622 nan 8.280 nan 0.000 0.525 60 T N -2.899 111.851 114.554 0.327 0.000 2.718 60 T HA 0.198 4.549 4.350 0.002 0.000 0.267 60 T C 0.657 175.405 174.700 0.080 0.000 0.957 60 T CA -0.050 62.129 62.100 0.130 0.000 1.025 60 T CB 0.720 69.606 68.868 0.031 0.000 1.355 60 T HN 0.787 nan 8.240 nan 0.000 0.572 61 D N 0.410 120.695 120.400 -0.192 0.000 2.190 61 D HA -0.197 4.445 4.640 0.002 0.000 0.200 61 D C 1.034 177.243 176.300 -0.152 0.000 0.992 61 D CA 1.792 55.531 54.000 -0.435 0.000 0.854 61 D CB -0.818 39.498 40.800 -0.807 0.000 0.936 61 D HN 0.635 nan 8.370 nan 0.000 0.462 62 D N 0.166 120.525 120.400 -0.069 0.000 2.104 62 D HA -0.118 4.523 4.640 0.002 0.000 0.194 62 D C 2.059 178.341 176.300 -0.030 0.000 0.994 62 D CA 2.175 56.157 54.000 -0.030 0.000 0.830 62 D CB -0.534 40.262 40.800 -0.007 0.000 0.959 62 D HN 0.247 nan 8.370 nan 0.000 0.452 63 T N -0.050 114.482 114.554 -0.038 0.000 2.812 63 T HA -0.016 4.335 4.350 0.002 0.000 0.264 63 T C 2.047 176.620 174.700 -0.213 0.000 1.042 63 T CA 1.127 63.132 62.100 -0.159 0.000 1.140 63 T CB -0.398 68.292 68.868 -0.297 0.000 0.870 63 T HN 0.189 nan 8.240 nan 0.000 0.445 64 A N 1.785 124.539 122.820 -0.110 0.000 1.917 64 A HA -0.134 4.187 4.320 0.002 0.000 0.219 64 A C 2.324 179.954 177.584 0.075 0.000 1.182 64 A CA 1.700 53.753 52.037 0.026 0.000 0.633 64 A CB -0.672 18.460 19.000 0.220 0.000 0.819 64 A HN 0.457 nan 8.150 nan 0.000 0.448 65 M N -1.320 118.320 119.600 0.067 0.000 2.236 65 M HA -0.086 4.395 4.480 0.002 0.000 0.266 65 M C 2.220 178.587 176.300 0.112 0.000 1.070 65 M CA 1.663 57.006 55.300 0.072 0.000 1.137 65 M CB -0.840 31.721 32.600 -0.065 0.000 1.378 65 M HN 0.428 nan 8.290 nan 0.000 0.426 66 T N 0.730 115.311 114.554 0.046 0.000 2.635 66 T HA -0.160 4.191 4.350 0.002 0.000 0.267 66 T C 1.883 176.626 174.700 0.071 0.000 1.040 66 T CA 1.436 63.567 62.100 0.052 0.000 1.156 66 T CB -0.300 68.567 68.868 -0.001 0.000 0.863 66 T HN 0.390 nan 8.240 nan 0.000 0.430 67 R N 0.860 121.375 120.500 0.025 0.000 2.081 67 R HA 0.020 4.361 4.340 0.002 0.000 0.235 67 R C 2.852 179.209 176.300 0.094 0.000 1.131 67 R CA 1.305 57.422 56.100 0.029 0.000 0.960 67 R CB -0.523 29.755 30.300 -0.037 0.000 0.856 67 R HN 0.377 nan 8.270 nan 0.000 0.436 68 A N 1.365 124.280 122.820 0.159 0.000 1.902 68 A HA -0.153 4.168 4.320 0.002 0.000 0.217 68 A C 2.152 179.860 177.584 0.206 0.000 1.181 68 A CA 1.074 53.238 52.037 0.210 0.000 0.623 68 A CB -0.518 18.693 19.000 0.352 0.000 0.818 68 A HN 0.333 nan 8.150 nan 0.000 0.443 69 L N -0.291 121.130 121.223 0.330 0.000 2.017 69 L HA -0.128 4.213 4.340 0.002 0.000 0.208 69 L C 2.370 179.324 176.870 0.140 0.000 1.073 69 L CA 1.592 56.592 54.840 0.267 0.000 0.745 69 L CB -0.228 42.048 42.059 0.363 0.000 0.894 69 L HN 0.199 nan 8.230 nan 0.000 0.432 70 V N -0.079 119.909 119.914 0.124 0.000 2.343 70 V HA -0.271 3.850 4.120 0.002 0.000 0.247 70 V C 2.635 178.785 176.094 0.094 0.000 1.051 70 V CA 1.617 63.977 62.300 0.100 0.000 1.036 70 V CB -0.674 31.201 31.823 0.087 0.000 0.654 70 V HN 0.533 nan 8.190 nan 0.000 0.451 71 Q N -0.381 119.464 119.800 0.075 0.000 2.112 71 Q HA -0.222 4.119 4.340 0.002 0.000 0.206 71 Q C 2.570 178.589 176.000 0.032 0.000 0.987 71 Q CA 2.133 57.967 55.803 0.052 0.000 0.858 71 Q CB -0.656 28.108 28.738 0.044 0.000 0.905 71 Q HN 0.627 nan 8.270 nan 0.000 0.420 72 S N 0.241 115.946 115.700 0.009 0.000 2.355 72 S HA -0.052 4.419 4.470 0.002 0.000 0.222 72 S C 2.072 176.677 174.600 0.008 0.000 1.031 72 S CA 0.566 58.742 58.200 -0.040 0.000 0.993 72 S CB -0.121 63.000 63.200 -0.132 0.000 0.859 72 S HN 0.289 nan 8.310 nan 0.000 0.453 73 L N 0.964 122.229 121.223 0.070 0.000 2.042 73 L HA -0.129 4.212 4.340 0.002 0.000 0.210 73 L C 2.413 179.436 176.870 0.256 0.000 1.076 73 L CA 1.238 56.179 54.840 0.169 0.000 0.749 73 L CB -0.530 41.614 42.059 0.142 0.000 0.893 73 L HN 0.351 nan 8.230 nan 0.000 0.432 74 L N -0.801 120.527 121.223 0.176 0.000 2.109 74 L HA -0.132 4.209 4.340 0.002 0.000 0.207 74 L C 2.860 179.745 176.870 0.025 0.000 1.086 74 L CA 0.941 55.842 54.840 0.102 0.000 0.760 74 L CB -0.654 41.454 42.059 0.082 0.000 0.910 74 L HN 0.219 nan 8.230 nan 0.000 0.437 75 A N -0.233 122.599 122.820 0.022 0.000 1.902 75 A HA -0.156 4.165 4.320 0.002 0.000 0.217 75 A C 2.124 179.699 177.584 -0.016 0.000 1.181 75 A CA 1.506 53.539 52.037 -0.007 0.000 0.623 75 A CB -0.146 18.845 19.000 -0.014 0.000 0.818 75 A HN 0.172 nan 8.150 nan 0.000 0.443 76 K N -0.632 119.765 120.400 -0.006 0.000 2.353 76 K HA 0.131 4.452 4.320 0.002 0.000 0.195 76 K C -0.086 176.519 176.600 0.007 0.000 1.031 76 K CA 0.413 56.692 56.287 -0.014 0.000 1.079 76 K CB 0.079 32.556 32.500 -0.038 0.000 0.857 76 K HN 0.648 nan 8.250 nan 0.000 0.535 77 E N -0.026 120.189 120.200 0.026 0.000 2.539 77 E HA -0.240 4.112 4.350 0.002 0.000 0.253 77 E C -0.387 176.332 176.600 0.198 0.000 1.145 77 E CA 0.658 57.050 56.400 -0.013 0.000 0.738 77 E CB -1.464 28.133 29.700 -0.171 0.000 1.308 77 E HN 0.391 nan 8.360 nan 0.000 0.409 78 A N -0.192 122.780 122.820 0.253 0.000 2.549 78 A HA 0.512 4.833 4.320 0.002 0.000 0.291 78 A C -1.224 176.414 177.584 0.090 0.000 1.034 78 A CA -0.704 51.443 52.037 0.183 0.000 0.655 78 A CB 0.588 19.651 19.000 0.104 0.000 1.299 78 A HN 0.177 nan 8.150 nan 0.000 0.427 79 F N 2.049 121.911 119.950 -0.147 0.000 2.541 79 F HA 0.467 4.996 4.527 0.002 0.000 0.378 79 F C 0.008 175.756 175.800 -0.088 0.000 1.068 79 F CA 0.574 58.443 58.000 -0.217 0.000 1.199 79 F CB 0.464 39.121 39.000 -0.572 0.000 1.091 79 F HN 0.497 nan 8.300 nan 0.000 0.555 80 D N 6.086 125.957 120.400 -0.881 0.000 2.575 80 D HA 0.083 4.724 4.640 0.002 0.000 0.250 80 D C 0.605 176.361 176.300 -0.907 0.000 1.279 80 D CA -0.302 53.297 54.000 -0.667 0.000 0.925 80 D CB 1.071 41.679 40.800 -0.320 0.000 1.261 80 D HN 0.763 nan 8.370 nan 0.000 0.567 81 E N 1.979 121.673 120.200 -0.842 0.000 2.106 81 E HA -0.101 4.250 4.350 0.002 0.000 0.192 81 E C 1.249 177.547 176.600 -0.503 0.000 0.984 81 E CA 0.720 56.747 56.400 -0.622 0.000 0.806 81 E CB 0.079 29.687 29.700 -0.152 0.000 0.750 81 E HN 0.244 nan 8.360 nan 0.000 0.458 82 V N 2.042 121.699 119.914 -0.430 0.000 2.323 82 V HA -0.224 3.897 4.120 0.002 0.000 0.244 82 V C 2.173 177.925 176.094 -0.569 0.000 1.041 82 V CA 2.138 64.131 62.300 -0.512 0.000 1.025 82 V CB -0.682 30.939 31.823 -0.337 0.000 0.656 82 V HN 0.265 nan 8.190 nan 0.000 0.451 83 D N -0.358 119.823 120.400 -0.365 0.000 2.106 83 D HA -0.286 4.355 4.640 0.002 0.000 0.191 83 D C 2.202 178.312 176.300 -0.316 0.000 0.997 83 D CA 2.223 56.072 54.000 -0.252 0.000 0.834 83 D CB -0.135 40.541 40.800 -0.207 0.000 0.956 83 D HN 0.335 nan 8.370 nan 0.000 0.448 84 M N -0.297 119.033 119.600 -0.449 0.000 2.099 84 M HA -0.119 4.362 4.480 0.002 0.000 0.262 84 M C 2.097 177.899 176.300 -0.830 0.000 1.067 84 M CA 1.739 56.667 55.300 -0.621 0.000 1.124 84 M CB -0.086 32.155 32.600 -0.598 0.000 1.353 84 M HN 0.142 nan 8.290 nan 0.000 0.410 85 A N -0.319 122.157 122.820 -0.573 0.000 1.883 85 A HA -0.250 4.071 4.320 0.002 0.000 0.217 85 A C 1.710 179.223 177.584 -0.118 0.000 1.186 85 A CA 2.128 53.980 52.037 -0.310 0.000 0.624 85 A CB -1.499 17.314 19.000 -0.312 0.000 0.822 85 A HN 0.760 nan 8.150 nan 0.000 0.444 86 H N -1.261 117.720 119.070 -0.148 0.000 2.389 86 H HA -0.040 4.517 4.556 0.002 0.000 0.299 86 H C 2.499 177.779 175.328 -0.080 0.000 1.081 86 H CA 1.127 57.125 56.048 -0.083 0.000 1.345 86 H CB 0.022 29.733 29.762 -0.085 0.000 1.393 86 H HN 0.404 nan 8.280 nan 0.000 0.520 87 R N 0.053 120.539 120.500 -0.024 0.000 2.081 87 R HA -0.125 4.216 4.340 0.002 0.000 0.235 87 R C 1.826 178.166 176.300 0.066 0.000 1.131 87 R CA 1.207 57.292 56.100 -0.026 0.000 0.960 87 R CB -0.157 30.090 30.300 -0.089 0.000 0.856 87 R HN 0.217 nan 8.270 nan 0.000 0.436 88 F N 0.683 120.610 119.950 -0.038 0.000 2.069 88 F HA -0.154 4.374 4.527 0.002 0.000 0.298 88 F C 2.580 178.126 175.800 -0.423 0.000 1.113 88 F CA 1.047 58.958 58.000 -0.148 0.000 1.214 88 F CB -1.213 37.786 39.000 -0.001 0.000 0.978 88 F HN 0.056 nan 8.300 nan 0.000 0.474 89 A N -0.607 122.190 122.820 -0.038 0.000 1.930 89 A HA -0.162 4.159 4.320 0.002 0.000 0.217 89 A C 2.178 179.723 177.584 -0.065 0.000 1.175 89 A CA 1.222 53.191 52.037 -0.112 0.000 0.627 89 A CB -0.547 18.525 19.000 0.121 0.000 0.815 89 A HN 0.321 nan 8.150 nan 0.000 0.443 90 Q N -0.680 119.107 119.800 -0.020 0.000 2.172 90 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 90 Q C 1.962 177.941 176.000 -0.035 0.000 0.964 90 Q CA 1.665 57.456 55.803 -0.021 0.000 0.855 90 Q CB -0.257 28.476 28.738 -0.007 0.000 0.918 90 Q HN 0.821 nan 8.270 nan 0.000 0.444 91 E N 0.201 120.389 120.200 -0.020 0.000 2.072 91 E HA -0.190 4.161 4.350 0.002 0.000 0.191 91 E C 1.803 178.397 176.600 -0.009 0.000 0.985 91 E CA 0.965 57.379 56.400 0.023 0.000 0.801 91 E CB -0.432 29.328 29.700 0.100 0.000 0.750 91 E HN 0.367 nan 8.360 nan 0.000 0.452 92 Y N 1.371 121.497 120.300 -0.290 0.000 2.145 92 Y HA -0.169 4.383 4.550 0.002 0.000 0.286 92 Y C 2.173 177.977 175.900 -0.161 0.000 1.145 92 Y CA 2.469 60.330 58.100 -0.397 0.000 1.148 92 Y CB -0.427 37.521 38.460 -0.852 0.000 0.981 92 Y HN 0.066 nan 8.280 nan 0.000 0.507 93 K N 0.670 120.855 120.400 -0.357 0.000 2.063 93 K HA -0.255 4.066 4.320 0.002 0.000 0.208 93 K C 2.398 178.839 176.600 -0.265 0.000 1.048 93 K CA 1.977 58.062 56.287 -0.336 0.000 0.928 93 K CB -0.309 32.123 32.500 -0.112 0.000 0.713 93 K HN 0.339 nan 8.250 nan 0.000 0.442 94 K N -0.199 120.107 120.400 -0.156 0.000 2.057 94 K HA -0.147 4.174 4.320 0.002 0.000 0.206 94 K C -0.073 176.480 176.600 -0.079 0.000 1.050 94 K CA 1.630 57.865 56.287 -0.085 0.000 0.935 94 K CB 0.150 32.633 32.500 -0.029 0.000 0.715 94 K HN 0.081 nan 8.250 nan 0.000 0.439 95 D N -0.313 120.046 120.400 -0.067 0.000 2.468 95 D HA 0.165 4.806 4.640 0.002 0.000 0.272 95 D C -2.158 174.168 176.300 0.044 0.000 1.221 95 D CA -1.882 52.118 54.000 0.000 0.000 0.860 95 D CB 1.526 42.375 40.800 0.082 0.000 1.190 95 D HN 0.017 nan 8.370 nan 0.000 0.509 96 P HA 0.068 nan 4.420 nan 0.000 0.231 96 P C 0.179 177.626 177.300 0.245 0.000 1.168 96 P CA 0.412 63.439 63.100 -0.122 0.000 0.779 96 P CB 0.583 32.014 31.700 -0.449 0.000 0.844 97 D N -0.295 120.190 120.400 0.142 0.000 2.336 97 D HA 0.064 4.705 4.640 0.002 0.000 0.228 97 D C 1.502 177.866 176.300 0.105 0.000 1.120 97 D CA -0.027 54.048 54.000 0.125 0.000 0.839 97 D CB -0.027 40.793 40.800 0.033 0.000 0.932 97 D HN 0.041 nan 8.370 nan 0.000 0.509 98 R N 0.193 120.784 120.500 0.152 0.000 2.316 98 R HA 0.057 4.398 4.340 0.002 0.000 0.202 98 R C 1.117 177.386 176.300 -0.053 0.000 1.029 98 R CA 0.383 56.490 56.100 0.012 0.000 1.018 98 R CB -0.001 30.291 30.300 -0.013 0.000 0.888 98 R HN 0.248 nan 8.270 nan 0.000 0.471 99 G N 0.527 109.340 108.800 0.023 0.000 2.226 99 G HA2 -0.238 3.723 3.960 0.002 0.000 0.176 99 G HA3 -0.238 3.723 3.960 0.002 0.000 0.176 99 G C -0.469 174.435 174.900 0.006 0.000 1.042 99 G CA -0.620 44.491 45.100 0.018 0.000 0.732 99 G HN 0.208 nan 8.290 nan 0.000 0.494 100 Y N 0.511 120.898 120.300 0.145 0.000 2.480 100 Y HA 0.399 4.951 4.550 0.002 0.000 0.338 100 Y C 1.670 177.611 175.900 0.067 0.000 1.220 100 Y CA 0.961 59.143 58.100 0.137 0.000 1.430 100 Y CB 0.733 39.320 38.460 0.212 0.000 1.311 100 Y HN 0.352 nan 8.280 nan 0.000 0.575 101 G N 0.844 109.759 108.800 0.192 0.000 2.441 101 G HA2 0.285 4.246 3.960 0.002 0.000 0.243 101 G HA3 0.285 4.246 3.960 0.002 0.000 0.243 101 G C 0.786 175.712 174.900 0.043 0.000 1.281 101 G CA -0.046 45.110 45.100 0.094 0.000 0.854 101 G HN 0.952 nan 8.290 nan 0.000 0.560 102 A N 1.908 124.743 122.820 0.025 0.000 1.972 102 A HA 0.039 4.360 4.320 0.002 0.000 0.219 102 A C 2.561 180.096 177.584 -0.082 0.000 1.169 102 A CA 2.207 54.235 52.037 -0.015 0.000 0.635 102 A CB -0.643 18.357 19.000 0.001 0.000 0.810 102 A HN 0.959 nan 8.150 nan 0.000 0.446 103 G N -1.037 107.724 108.800 -0.064 0.000 2.404 103 G HA2 -0.087 3.874 3.960 0.002 0.000 0.215 103 G HA3 -0.087 3.874 3.960 0.002 0.000 0.215 103 G C 1.559 176.300 174.900 -0.265 0.000 1.174 103 G CA 1.056 46.076 45.100 -0.133 0.000 0.780 103 G HN 0.474 nan 8.290 nan 0.000 0.537 104 V N 0.893 120.631 119.914 -0.292 0.000 2.809 104 V HA 0.013 4.134 4.120 0.002 0.000 0.256 104 V C 2.663 178.240 176.094 -0.862 0.000 1.080 104 V CA 0.936 62.909 62.300 -0.545 0.000 1.102 104 V CB -0.298 31.229 31.823 -0.493 0.000 0.705 104 V HN 0.441 nan 8.190 nan 0.000 0.475 105 I N 1.000 121.190 120.570 -0.633 0.000 2.208 105 I HA -0.275 3.896 4.170 0.002 0.000 0.245 105 I C 2.726 178.574 176.117 -0.449 0.000 1.097 105 I CA 2.139 63.045 61.300 -0.657 0.000 1.363 105 I CB -0.796 36.970 38.000 -0.390 0.000 1.051 105 I HN 0.564 nan 8.210 nan 0.000 0.413 106 T N -1.116 113.240 114.554 -0.330 0.000 2.685 106 T HA -0.191 4.161 4.350 0.002 0.000 0.268 106 T C 1.815 176.385 174.700 -0.217 0.000 1.034 106 T CA 1.715 63.675 62.100 -0.233 0.000 1.149 106 T CB -1.110 67.617 68.868 -0.235 0.000 0.860 106 T HN 0.166 nan 8.240 nan 0.000 0.449 107 V N 0.878 120.605 119.914 -0.312 0.000 2.295 107 V HA -0.075 4.046 4.120 0.002 0.000 0.246 107 V C 2.550 178.612 176.094 -0.053 0.000 1.049 107 V CA 1.737 63.914 62.300 -0.205 0.000 1.024 107 V CB -0.998 30.669 31.823 -0.259 0.000 0.648 107 V HN 0.368 nan 8.190 nan 0.000 0.447 108 F N 0.826 120.691 119.950 -0.143 0.000 2.126 108 F HA -0.135 4.393 4.527 0.002 0.000 0.299 108 F C 2.329 178.109 175.800 -0.033 0.000 1.096 108 F CA 1.145 59.081 58.000 -0.105 0.000 1.255 108 F CB -1.120 37.700 39.000 -0.300 0.000 0.997 108 F HN 0.128 nan 8.300 nan 0.000 0.479 109 K N 0.247 120.713 120.400 0.110 0.000 2.097 109 K HA -0.165 4.157 4.320 0.002 0.000 0.206 109 K C 2.043 178.684 176.600 0.069 0.000 1.049 109 K CA 1.271 57.616 56.287 0.098 0.000 0.933 109 K CB -0.179 32.349 32.500 0.046 0.000 0.717 109 K HN 0.224 nan 8.250 nan 0.000 0.442 110 K N 0.756 121.182 120.400 0.042 0.000 2.057 110 K HA -0.049 4.272 4.320 0.002 0.000 0.206 110 K C 2.053 178.694 176.600 0.068 0.000 1.050 110 K CA 0.964 57.273 56.287 0.037 0.000 0.935 110 K CB -0.069 32.437 32.500 0.011 0.000 0.715 110 K HN 0.070 nan 8.250 nan 0.000 0.439 111 L N 0.984 122.272 121.223 0.108 0.000 2.191 111 L HA -0.167 4.174 4.340 0.002 0.000 0.212 111 L C 2.066 179.012 176.870 0.127 0.000 1.103 111 L CA 0.868 55.795 54.840 0.144 0.000 0.769 111 L CB -0.347 41.836 42.059 0.206 0.000 0.908 111 L HN 0.173 nan 8.230 nan 0.000 0.438 112 L N -0.582 120.704 121.223 0.104 0.000 2.465 112 L HA -0.082 4.259 4.340 0.002 0.000 0.224 112 L C 1.011 177.894 176.870 0.022 0.000 1.145 112 L CA -0.010 54.863 54.840 0.056 0.000 0.834 112 L CB -0.541 41.562 42.059 0.073 0.000 0.944 112 L HN 0.260 nan 8.230 nan 0.000 0.451 113 N N 1.363 120.083 118.700 0.033 0.000 2.431 113 N HA 0.027 4.769 4.740 0.002 0.000 0.265 113 N C -1.474 174.041 175.510 0.008 0.000 1.184 113 N CA -1.656 51.405 53.050 0.018 0.000 0.943 113 N CB 1.153 39.654 38.487 0.024 0.000 1.080 113 N HN -0.052 nan 8.380 nan 0.000 0.477 114 P HA -0.087 nan 4.420 nan 0.000 0.226 114 P C 0.214 177.513 177.300 -0.000 0.000 1.153 114 P CA 1.028 64.110 63.100 -0.029 0.000 0.777 114 P CB 0.354 32.029 31.700 -0.041 0.000 0.794 115 K N -0.799 119.606 120.400 0.008 0.000 2.555 115 K HA 0.012 4.333 4.320 0.002 0.000 0.193 115 K C 0.739 177.357 176.600 0.030 0.000 1.032 115 K CA -0.047 56.250 56.287 0.017 0.000 1.004 115 K CB -0.534 31.974 32.500 0.013 0.000 0.804 115 K HN 0.124 nan 8.250 nan 0.000 0.496 116 C N 1.789 121.114 119.300 0.042 0.000 2.345 116 C HA 0.227 4.688 4.460 0.002 0.000 0.349 116 C C 1.416 176.449 174.990 0.071 0.000 1.130 116 C CA -0.614 58.437 59.018 0.056 0.000 1.574 116 C CB -0.932 26.848 27.740 0.066 0.000 2.108 116 C HN 0.464 nan 8.230 nan 0.000 0.516 117 R N 1.526 122.059 120.500 0.056 0.000 2.140 117 R HA 0.041 4.382 4.340 0.002 0.000 0.213 117 R C 0.238 176.566 176.300 0.047 0.000 1.059 117 R CA 0.608 56.740 56.100 0.054 0.000 1.000 117 R CB 0.050 30.377 30.300 0.043 0.000 0.910 117 R HN 0.682 nan 8.270 nan 0.000 0.455 118 D N 0.793 121.225 120.400 0.053 0.000 2.428 118 D HA 0.004 4.646 4.640 0.002 0.000 0.221 118 D C 1.183 177.509 176.300 0.043 0.000 1.123 118 D CA -0.233 53.809 54.000 0.070 0.000 0.869 118 D CB 1.646 42.503 40.800 0.095 0.000 1.032 118 D HN -0.041 nan 8.370 nan 0.000 0.506 119 V N 2.547 122.432 119.914 -0.049 0.000 3.078 119 V HA -0.088 4.033 4.120 0.002 0.000 0.265 119 V C 1.105 177.092 176.094 -0.179 0.000 1.122 119 V CA 1.007 63.212 62.300 -0.158 0.000 1.141 119 V CB -1.414 30.206 31.823 -0.337 0.000 0.735 119 V HN 0.466 nan 8.190 nan 0.000 0.498 120 Y N 0.678 121.011 120.300 0.055 0.000 2.482 120 Y HA 0.192 4.744 4.550 0.002 0.000 0.270 120 Y C 2.563 178.498 175.900 0.058 0.000 1.152 120 Y CA 0.758 58.899 58.100 0.069 0.000 1.292 120 Y CB 0.170 38.668 38.460 0.063 0.000 1.070 120 Y HN 0.345 nan 8.280 nan 0.000 0.528 121 E N 1.491 121.791 120.200 0.168 0.000 2.047 121 E HA -0.159 4.193 4.350 0.002 0.000 0.191 121 E C -0.876 175.771 176.600 0.078 0.000 0.987 121 E CA 1.142 57.608 56.400 0.111 0.000 0.799 121 E CB -0.837 28.910 29.700 0.079 0.000 0.752 121 E HN 0.271 nan 8.360 nan 0.000 0.449 122 P HA -0.137 nan 4.420 nan 0.000 0.215 122 P C 1.245 178.551 177.300 0.010 0.000 1.157 122 P CA 2.344 65.456 63.100 0.020 0.000 0.874 122 P CB -0.206 31.504 31.700 0.016 0.000 0.790 123 A N -0.517 122.334 122.820 0.051 0.000 1.933 123 A HA -0.209 4.112 4.320 0.002 0.000 0.218 123 A C 2.370 180.002 177.584 0.081 0.000 1.175 123 A CA 1.468 53.538 52.037 0.054 0.000 0.628 123 A CB -1.115 17.962 19.000 0.128 0.000 0.814 123 A HN 0.010 nan 8.150 nan 0.000 0.444 124 R N -0.727 119.837 120.500 0.107 0.000 2.096 124 R HA -0.089 4.253 4.340 0.002 0.000 0.235 124 R C 2.248 178.591 176.300 0.071 0.000 1.127 124 R CA 1.184 57.346 56.100 0.104 0.000 0.968 124 R CB -0.283 30.079 30.300 0.103 0.000 0.861 124 R HN 0.501 nan 8.270 nan 0.000 0.440 125 A N 0.521 123.364 122.820 0.039 0.000 2.067 125 A HA -0.027 4.294 4.320 0.002 0.000 0.217 125 A C 0.681 178.252 177.584 -0.022 0.000 1.156 125 A CA 0.358 52.401 52.037 0.009 0.000 0.683 125 A CB -0.022 18.973 19.000 -0.009 0.000 0.808 125 A HN 0.269 nan 8.150 nan 0.000 0.455 126 Q N -1.304 118.471 119.800 -0.041 0.000 2.386 126 Q HA 0.148 4.489 4.340 0.002 0.000 0.282 126 Q C -0.566 175.432 176.000 -0.002 0.000 1.050 126 Q CA 0.130 55.841 55.803 -0.152 0.000 0.918 126 Q CB -0.018 28.634 28.738 -0.143 0.000 1.266 126 Q HN 0.489 nan 8.270 nan 0.000 0.423 127 F N 0.731 120.650 119.950 -0.052 0.000 2.943 127 F HA -0.309 4.219 4.527 0.002 0.000 0.258 127 F C 0.484 176.281 175.800 -0.005 0.000 0.995 127 F CA 0.737 58.717 58.000 -0.034 0.000 0.896 127 F CB -2.103 36.870 39.000 -0.045 0.000 0.821 127 F HN 0.776 nan 8.300 nan 0.000 0.828 128 N N -0.424 118.321 118.700 0.074 0.000 2.756 128 N HA -0.088 4.653 4.740 0.002 0.000 0.248 128 N C 0.921 176.473 175.510 0.070 0.000 1.062 128 N CA 1.369 54.455 53.050 0.060 0.000 0.696 128 N CB -1.003 37.526 38.487 0.071 0.000 0.946 128 N HN 1.221 nan 8.380 nan 0.000 0.548 129 G N -1.142 107.697 108.800 0.065 0.000 2.184 129 G HA2 -0.380 3.581 3.960 0.002 0.000 0.264 129 G HA3 -0.380 3.581 3.960 0.002 0.000 0.264 129 G C 1.028 175.986 174.900 0.096 0.000 0.975 129 G CA 0.820 45.961 45.100 0.069 0.000 0.642 129 G HN 0.398 nan 8.290 nan 0.000 0.536 130 K N 0.575 121.053 120.400 0.131 0.000 2.356 130 K HA 0.381 4.702 4.320 0.002 0.000 0.195 130 K C 1.478 178.179 176.600 0.168 0.000 1.037 130 K CA 0.948 57.319 56.287 0.140 0.000 1.014 130 K CB 0.135 32.721 32.500 0.144 0.000 0.815 130 K HN 1.688 nan 8.250 nan 0.000 0.507 131 G N 1.436 110.360 108.800 0.207 0.000 2.733 131 G HA2 -0.229 3.732 3.960 0.002 0.000 0.686 131 G HA3 -0.229 3.732 3.960 0.002 0.000 0.686 131 G C -0.466 174.567 174.900 0.223 0.000 1.373 131 G CA -0.158 45.072 45.100 0.215 0.000 0.838 131 G HN 0.148 nan 8.290 nan 0.000 0.588 132 S N -0.323 115.477 115.700 0.167 0.000 2.548 132 S HA 0.557 5.028 4.470 0.002 0.000 0.277 132 S C 0.920 175.527 174.600 0.011 0.000 1.315 132 S CA 0.428 58.576 58.200 -0.087 0.000 1.050 132 S CB 0.286 63.404 63.200 -0.137 0.000 0.918 132 S HN 1.625 nan 8.310 nan 0.000 0.497 133 Y N 2.310 122.600 120.300 -0.017 0.000 2.607 133 Y HA 0.552 5.103 4.550 0.002 0.000 0.266 133 Y C 0.922 176.848 175.900 0.044 0.000 1.178 133 Y CA -0.919 57.224 58.100 0.073 0.000 1.226 133 Y CB -0.789 37.725 38.460 0.091 0.000 1.144 133 Y HN 0.571 nan 8.280 nan 0.000 0.528 134 G N 1.591 110.420 108.800 0.048 0.000 2.712 134 G HA2 0.007 3.968 3.960 0.002 0.000 0.258 134 G HA3 0.007 3.968 3.960 0.002 0.000 0.258 134 G C 0.472 175.364 174.900 -0.013 0.000 1.241 134 G CA -0.096 45.034 45.100 0.049 0.000 0.923 134 G HN 0.534 nan 8.290 nan 0.000 0.548 135 N N -0.942 117.705 118.700 -0.087 0.000 2.322 135 N HA 0.066 4.807 4.740 0.002 0.000 0.194 135 N C 1.799 177.160 175.510 -0.248 0.000 1.126 135 N CA 0.780 53.745 53.050 -0.141 0.000 0.845 135 N CB 0.014 38.458 38.487 -0.071 0.000 0.976 135 N HN 0.500 nan 8.380 nan 0.000 0.475 136 G N 0.428 108.988 108.800 -0.400 0.000 2.450 136 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 136 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 136 G C 1.418 176.091 174.900 -0.379 0.000 1.130 136 G CA 0.774 45.673 45.100 -0.336 0.000 0.760 136 G HN 0.475 nan 8.290 nan 0.000 0.557 137 G N 0.689 109.108 108.800 -0.635 0.000 2.422 137 G HA2 0.126 4.087 3.960 0.002 0.000 0.218 137 G HA3 0.126 4.087 3.960 0.002 0.000 0.218 137 G C 1.899 176.743 174.900 -0.094 0.000 1.140 137 G CA 1.375 46.355 45.100 -0.201 0.000 0.775 137 G HN 0.633 nan 8.290 nan 0.000 0.545 138 A N 1.156 123.904 122.820 -0.119 0.000 1.975 138 A HA 0.176 4.497 4.320 0.002 0.000 0.215 138 A C 2.353 179.910 177.584 -0.044 0.000 1.170 138 A CA 1.406 53.407 52.037 -0.061 0.000 0.656 138 A CB -0.363 18.604 19.000 -0.053 0.000 0.821 138 A HN 0.515 nan 8.150 nan 0.000 0.449 139 M N 0.070 119.635 119.600 -0.058 0.000 2.374 139 M HA -0.094 4.388 4.480 0.002 0.000 0.264 139 M C 1.662 177.952 176.300 -0.018 0.000 1.067 139 M CA 2.146 57.425 55.300 -0.034 0.000 1.103 139 M CB -0.286 32.290 32.600 -0.039 0.000 1.402 139 M HN 0.421 nan 8.290 nan 0.000 0.444 140 R N -0.165 120.326 120.500 -0.015 0.000 2.437 140 R HA 0.274 4.615 4.340 0.002 0.000 0.257 140 R C 1.171 177.498 176.300 0.045 0.000 0.927 140 R CA 0.056 56.164 56.100 0.014 0.000 1.078 140 R CB -0.095 30.209 30.300 0.006 0.000 1.161 140 R HN 0.261 nan 8.270 nan 0.000 0.529 141 V N 1.016 120.945 119.914 0.026 0.000 3.306 141 V HA 0.115 4.237 4.120 0.002 0.000 0.264 141 V C 2.146 178.248 176.094 0.014 0.000 1.149 141 V CA 1.225 63.546 62.300 0.035 0.000 1.143 141 V CB 0.214 32.045 31.823 0.013 0.000 0.767 141 V HN 0.501 nan 8.190 nan 0.000 0.476 142 A N 0.458 123.276 122.820 -0.003 0.000 1.958 142 A HA -0.182 4.139 4.320 0.002 0.000 0.221 142 A C 2.352 179.907 177.584 -0.049 0.000 1.178 142 A CA 2.068 54.087 52.037 -0.030 0.000 0.642 142 A CB -1.292 17.688 19.000 -0.035 0.000 0.816 142 A HN 0.632 nan 8.150 nan 0.000 0.453 143 G N 0.050 108.838 108.800 -0.020 0.000 2.469 143 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 143 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 143 G C 1.375 176.245 174.900 -0.051 0.000 1.136 143 G CA 1.142 46.222 45.100 -0.032 0.000 0.759 143 G HN 0.410 nan 8.290 nan 0.000 0.562 144 I N 1.508 122.081 120.570 0.006 0.000 2.208 144 I HA -0.129 4.042 4.170 0.002 0.000 0.245 144 I C 2.747 178.890 176.117 0.043 0.000 1.097 144 I CA 1.384 62.717 61.300 0.054 0.000 1.363 144 I CB -1.180 36.850 38.000 0.051 0.000 1.051 144 I HN 0.107 nan 8.210 nan 0.000 0.413 145 S N 0.579 116.271 115.700 -0.014 0.000 2.481 145 S HA 0.052 4.523 4.470 0.002 0.000 0.231 145 S C 2.021 176.570 174.600 -0.085 0.000 0.996 145 S CA 0.587 58.784 58.200 -0.006 0.000 0.942 145 S CB -0.065 63.132 63.200 -0.005 0.000 0.768 145 S HN 0.375 nan 8.310 nan 0.000 0.520 146 L N 0.471 121.564 121.223 -0.216 0.000 2.209 146 L HA 0.116 4.457 4.340 0.002 0.000 0.207 146 L C 2.558 179.324 176.870 -0.173 0.000 1.094 146 L CA 0.902 55.482 54.840 -0.434 0.000 0.790 146 L CB -0.435 41.254 42.059 -0.617 0.000 0.932 146 L HN 0.300 nan 8.230 nan 0.000 0.447 147 A N -1.236 121.390 122.820 -0.323 0.000 2.021 147 A HA 0.016 4.338 4.320 0.002 0.000 0.216 147 A C 0.187 177.287 177.584 -0.808 0.000 1.163 147 A CA 0.605 52.099 52.037 -0.905 0.000 0.676 147 A CB -0.062 18.008 19.000 -1.550 0.000 0.818 147 A HN 0.296 nan 8.150 nan 0.000 0.453 148 Y N -0.169 120.028 120.300 -0.171 0.000 2.326 148 Y HA 0.317 4.868 4.550 0.002 0.000 0.331 148 Y C 1.328 177.259 175.900 0.051 0.000 0.962 148 Y CA -0.200 57.882 58.100 -0.031 0.000 1.167 148 Y CB 1.920 40.386 38.460 0.010 0.000 1.148 148 Y HN 0.207 nan 8.280 nan 0.000 0.463 149 S N -0.203 115.617 115.700 0.201 0.000 2.478 149 S HA -0.021 4.451 4.470 0.002 0.000 0.222 149 S C 0.915 175.660 174.600 0.242 0.000 1.008 149 S CA 0.030 58.366 58.200 0.227 0.000 0.928 149 S CB 0.051 63.358 63.200 0.178 0.000 0.781 149 S HN 0.480 nan 8.310 nan 0.000 0.518 150 S N 0.994 116.797 115.700 0.171 0.000 2.523 150 S HA 0.321 4.792 4.470 0.002 0.000 0.275 150 S C 1.034 175.581 174.600 -0.090 0.000 1.281 150 S CA -0.453 57.798 58.200 0.085 0.000 1.050 150 S CB 1.387 64.641 63.200 0.089 0.000 0.937 150 S HN 0.232 nan 8.310 nan 0.000 0.492 151 V N 5.110 124.898 119.914 -0.210 0.000 2.490 151 V HA -0.162 3.959 4.120 0.002 0.000 0.250 151 V C 2.271 178.176 176.094 -0.315 0.000 1.061 151 V CA 2.317 64.339 62.300 -0.464 0.000 1.064 151 V CB -0.814 30.777 31.823 -0.386 0.000 0.670 151 V HN 1.034 nan 8.190 nan 0.000 0.461 152 Q N -0.677 119.014 119.800 -0.181 0.000 2.096 152 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 152 Q C 2.002 177.855 176.000 -0.246 0.000 0.982 152 Q CA 2.126 57.823 55.803 -0.177 0.000 0.850 152 Q CB -0.185 28.487 28.738 -0.111 0.000 0.901 152 Q HN 0.641 nan 8.270 nan 0.000 0.422 153 D N -0.402 119.889 120.400 -0.181 0.000 2.137 153 D HA -0.079 4.562 4.640 0.002 0.000 0.202 153 D C 2.021 178.167 176.300 -0.257 0.000 0.970 153 D CA 0.628 54.496 54.000 -0.220 0.000 0.837 153 D CB -0.072 40.788 40.800 0.099 0.000 0.981 153 D HN 0.017 nan 8.370 nan 0.000 0.475 154 V N 1.317 121.126 119.914 -0.175 0.000 2.252 154 V HA -0.307 3.814 4.120 0.002 0.000 0.249 154 V C 2.516 178.459 176.094 -0.252 0.000 1.056 154 V CA 1.813 64.004 62.300 -0.182 0.000 1.022 154 V CB -0.543 31.122 31.823 -0.263 0.000 0.641 154 V HN 0.223 nan 8.190 nan 0.000 0.445 155 Q N -0.309 119.309 119.800 -0.304 0.000 2.050 155 Q HA -0.280 4.061 4.340 0.002 0.000 0.202 155 Q C 2.373 178.173 176.000 -0.332 0.000 0.980 155 Q CA 2.134 57.767 55.803 -0.285 0.000 0.840 155 Q CB -0.299 28.279 28.738 -0.268 0.000 0.898 155 Q HN 0.646 nan 8.270 nan 0.000 0.424 156 K N 0.437 120.561 120.400 -0.460 0.000 2.009 156 K HA -0.160 4.161 4.320 0.002 0.000 0.210 156 K C 1.678 177.842 176.600 -0.726 0.000 1.049 156 K CA 1.555 57.458 56.287 -0.639 0.000 0.929 156 K CB -0.141 31.830 32.500 -0.882 0.000 0.714 156 K HN 0.119 nan 8.250 nan 0.000 0.440 157 F N 0.490 120.137 119.950 -0.505 0.000 2.335 157 F HA 0.107 4.635 4.527 0.002 0.000 0.296 157 F C 2.439 177.936 175.800 -0.505 0.000 1.091 157 F CA 0.277 57.858 58.000 -0.698 0.000 1.399 157 F CB -0.189 38.319 39.000 -0.819 0.000 1.067 157 F HN 0.146 nan 8.300 nan 0.000 0.520 158 A N 0.804 123.514 122.820 -0.184 0.000 1.892 158 A HA -0.267 4.055 4.320 0.002 0.000 0.218 158 A C 2.279 179.795 177.584 -0.113 0.000 1.188 158 A CA 2.033 53.999 52.037 -0.117 0.000 0.631 158 A CB -0.877 18.059 19.000 -0.107 0.000 0.822 158 A HN 0.336 nan 8.150 nan 0.000 0.447 159 R N -0.526 119.863 120.500 -0.186 0.000 2.080 159 R HA -0.110 4.231 4.340 0.002 0.000 0.236 159 R C 2.099 178.285 176.300 -0.190 0.000 1.137 159 R CA 1.861 57.834 56.100 -0.211 0.000 0.943 159 R CB -0.435 29.654 30.300 -0.353 0.000 0.846 159 R HN 0.531 nan 8.270 nan 0.000 0.431 160 L N 0.527 121.599 121.223 -0.252 0.000 2.093 160 L HA -0.145 4.196 4.340 0.002 0.000 0.208 160 L C 2.691 179.659 176.870 0.164 0.000 1.085 160 L CA 1.535 56.315 54.840 -0.100 0.000 0.755 160 L CB -0.405 41.505 42.059 -0.250 0.000 0.904 160 L HN 0.366 nan 8.230 nan 0.000 0.435 161 S N -0.041 115.662 115.700 0.006 0.000 2.383 161 S HA -0.127 4.344 4.470 0.002 0.000 0.227 161 S C 2.157 176.962 174.600 0.342 0.000 1.026 161 S CA 0.752 59.136 58.200 0.308 0.000 0.981 161 S CB -0.419 62.944 63.200 0.272 0.000 0.818 161 S HN 0.334 nan 8.310 nan 0.000 0.472 162 A N 1.702 124.653 122.820 0.218 0.000 1.898 162 A HA -0.068 4.253 4.320 0.002 0.000 0.216 162 A C 2.284 180.073 177.584 0.341 0.000 1.181 162 A CA 1.398 53.581 52.037 0.245 0.000 0.620 162 A CB -0.806 18.313 19.000 0.199 0.000 0.819 162 A HN 0.645 nan 8.150 nan 0.000 0.442 163 Q N -0.429 119.563 119.800 0.321 0.000 2.437 163 Q HA 0.056 4.397 4.340 0.002 0.000 0.210 163 Q C 1.695 177.978 176.000 0.472 0.000 0.972 163 Q CA 0.479 56.501 55.803 0.365 0.000 0.903 163 Q CB -0.288 28.567 28.738 0.196 0.000 0.967 163 Q HN 0.677 nan 8.270 nan 0.000 0.486 164 L N -0.023 121.468 121.223 0.447 0.000 2.191 164 L HA -0.156 4.185 4.340 0.002 0.000 0.212 164 L C 2.091 179.134 176.870 0.288 0.000 1.103 164 L CA 1.583 56.607 54.840 0.307 0.000 0.769 164 L CB -0.279 41.992 42.059 0.353 0.000 0.908 164 L HN 0.403 nan 8.230 nan 0.000 0.438 165 T N -7.151 107.588 114.554 0.308 0.000 2.993 165 T HA 0.105 4.456 4.350 0.002 0.000 0.260 165 T C 0.247 174.932 174.700 -0.026 0.000 0.939 165 T CA -0.281 61.912 62.100 0.156 0.000 0.886 165 T CB 0.146 69.145 68.868 0.218 0.000 1.209 165 T HN 0.124 nan 8.240 nan 0.000 0.518 166 H N 0.657 119.831 119.070 0.172 0.000 2.854 166 H HA 0.768 5.325 4.556 0.002 0.000 0.275 166 H C 0.677 176.158 175.328 0.255 0.000 1.198 166 H CA -0.107 56.047 56.048 0.176 0.000 1.489 166 H CB 1.345 31.197 29.762 0.149 0.000 1.519 166 H HN 0.298 nan 8.280 nan 0.000 0.503 167 A N 2.077 125.062 122.820 0.276 0.000 2.178 167 A HA 0.056 4.377 4.320 0.002 0.000 0.211 167 A C 1.287 179.061 177.584 0.317 0.000 1.157 167 A CA 0.239 52.468 52.037 0.320 0.000 0.780 167 A CB 0.243 19.378 19.000 0.224 0.000 0.828 167 A HN 0.489 nan 8.150 nan 0.000 0.476 168 S N 0.419 116.243 115.700 0.207 0.000 2.564 168 S HA 0.211 4.682 4.470 0.002 0.000 0.278 168 S C 1.640 176.094 174.600 -0.243 0.000 1.333 168 S CA 0.268 58.520 58.200 0.086 0.000 1.048 168 S CB 0.713 64.014 63.200 0.169 0.000 0.900 168 S HN 0.743 nan 8.310 nan 0.000 0.505 169 S N 4.920 120.332 115.700 -0.480 0.000 2.400 169 S HA -0.135 4.336 4.470 0.002 0.000 0.232 169 S C 1.718 176.025 174.600 -0.489 0.000 1.025 169 S CA 1.285 58.848 58.200 -1.061 0.000 0.993 169 S CB -0.704 62.206 63.200 -0.483 0.000 0.808 169 S HN 0.731 nan 8.310 nan 0.000 0.478 170 L N 1.254 122.412 121.223 -0.109 0.000 2.201 170 L HA 0.110 4.451 4.340 0.002 0.000 0.212 170 L C 2.847 179.894 176.870 0.295 0.000 1.105 170 L CA 0.961 55.903 54.840 0.171 0.000 0.775 170 L CB -0.853 41.296 42.059 0.150 0.000 0.913 170 L HN 0.519 nan 8.230 nan 0.000 0.440 171 G N -0.061 108.853 108.800 0.190 0.000 2.425 171 G HA2 -0.284 3.677 3.960 0.002 0.000 0.213 171 G HA3 -0.284 3.677 3.960 0.002 0.000 0.213 171 G C 1.397 176.382 174.900 0.141 0.000 1.201 171 G CA 0.875 46.101 45.100 0.211 0.000 0.799 171 G HN 0.476 nan 8.290 nan 0.000 0.534 172 Y N 0.769 121.154 120.300 0.142 0.000 2.395 172 Y HA 0.189 4.740 4.550 0.002 0.000 0.293 172 Y C 2.170 178.059 175.900 -0.018 0.000 1.123 172 Y CA 0.625 58.761 58.100 0.060 0.000 1.227 172 Y CB -0.714 37.783 38.460 0.062 0.000 1.012 172 Y HN 0.024 nan 8.280 nan 0.000 0.552 173 N N 1.096 119.797 118.700 0.002 0.000 2.309 173 N HA -0.062 4.679 4.740 0.002 0.000 0.182 173 N C 2.058 177.319 175.510 -0.415 0.000 1.018 173 N CA 1.266 54.256 53.050 -0.101 0.000 0.876 173 N CB -0.716 37.717 38.487 -0.090 0.000 0.972 173 N HN 0.641 nan 8.380 nan 0.000 0.434 174 G N 0.446 109.052 108.800 -0.324 0.000 2.408 174 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 174 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 174 G C 1.638 176.433 174.900 -0.174 0.000 1.150 174 G CA 0.998 45.898 45.100 -0.333 0.000 0.776 174 G HN 0.414 nan 8.290 nan 0.000 0.542 175 A N 0.888 123.664 122.820 -0.074 0.000 1.873 175 A HA 0.059 4.381 4.320 0.002 0.000 0.215 175 A C 2.389 179.929 177.584 -0.073 0.000 1.186 175 A CA 1.261 53.271 52.037 -0.046 0.000 0.616 175 A CB -0.382 18.624 19.000 0.010 0.000 0.823 175 A HN 0.359 nan 8.150 nan 0.000 0.442 176 I N -0.700 119.821 120.570 -0.082 0.000 2.163 176 I HA -0.266 3.905 4.170 0.002 0.000 0.243 176 I C 2.451 178.481 176.117 -0.145 0.000 1.085 176 I CA 1.401 62.632 61.300 -0.115 0.000 1.347 176 I CB -0.359 37.580 38.000 -0.102 0.000 1.044 176 I HN 0.405 nan 8.210 nan 0.000 0.408 177 L N 0.812 121.919 121.223 -0.194 0.000 2.017 177 L HA -0.260 4.081 4.340 0.002 0.000 0.208 177 L C 2.526 179.346 176.870 -0.083 0.000 1.073 177 L CA 2.006 56.750 54.840 -0.161 0.000 0.745 177 L CB -0.878 41.026 42.059 -0.259 0.000 0.894 177 L HN 0.224 nan 8.230 nan 0.000 0.432 178 Q N -0.077 119.679 119.800 -0.074 0.000 2.061 178 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 178 Q C 2.144 178.124 176.000 -0.034 0.000 0.984 178 Q CA 2.362 58.147 55.803 -0.030 0.000 0.846 178 Q CB -0.612 28.110 28.738 -0.027 0.000 0.902 178 Q HN 0.591 nan 8.270 nan 0.000 0.421 179 A N 0.131 122.919 122.820 -0.054 0.000 1.933 179 A HA -0.131 4.190 4.320 0.002 0.000 0.218 179 A C 2.167 179.720 177.584 -0.051 0.000 1.175 179 A CA 1.483 53.489 52.037 -0.052 0.000 0.628 179 A CB -0.779 18.177 19.000 -0.072 0.000 0.814 179 A HN 0.468 nan 8.150 nan 0.000 0.444 180 L N -0.961 120.208 121.223 -0.090 0.000 2.093 180 L HA -0.176 4.165 4.340 0.002 0.000 0.208 180 L C 3.090 179.934 176.870 -0.044 0.000 1.085 180 L CA 0.942 55.721 54.840 -0.102 0.000 0.755 180 L CB -0.490 41.468 42.059 -0.168 0.000 0.904 180 L HN 0.452 nan 8.230 nan 0.000 0.435 181 A N -0.323 122.481 122.820 -0.026 0.000 1.877 181 A HA -0.144 4.177 4.320 0.002 0.000 0.216 181 A C 2.311 179.933 177.584 0.063 0.000 1.186 181 A CA 1.706 53.767 52.037 0.041 0.000 0.620 181 A CB -0.798 18.297 19.000 0.160 0.000 0.822 181 A HN 0.179 nan 8.150 nan 0.000 0.443 182 V N -0.150 119.772 119.914 0.014 0.000 2.343 182 V HA -0.312 3.809 4.120 0.002 0.000 0.247 182 V C 2.488 178.592 176.094 0.017 0.000 1.051 182 V CA 2.571 64.865 62.300 -0.010 0.000 1.036 182 V CB -1.139 30.662 31.823 -0.036 0.000 0.654 182 V HN 0.889 nan 8.190 nan 0.000 0.451 183 H N 0.072 119.103 119.070 -0.065 0.000 2.319 183 H HA -0.177 4.380 4.556 0.002 0.000 0.297 183 H C 2.070 177.378 175.328 -0.033 0.000 1.097 183 H CA 2.103 58.120 56.048 -0.053 0.000 1.285 183 H CB -0.255 29.459 29.762 -0.079 0.000 1.368 183 H HN 0.326 nan 8.280 nan 0.000 0.495 184 L N -0.262 120.879 121.223 -0.137 0.000 2.083 184 L HA -0.135 4.206 4.340 0.002 0.000 0.209 184 L C 2.829 179.725 176.870 0.043 0.000 1.083 184 L CA 0.940 55.648 54.840 -0.220 0.000 0.752 184 L CB -0.670 41.026 42.059 -0.605 0.000 0.899 184 L HN 0.515 nan 8.230 nan 0.000 0.433 185 A N 0.033 122.958 122.820 0.176 0.000 1.930 185 A HA -0.138 4.183 4.320 0.002 0.000 0.217 185 A C 2.180 179.873 177.584 0.180 0.000 1.175 185 A CA 1.066 53.292 52.037 0.315 0.000 0.627 185 A CB -0.600 18.456 19.000 0.093 0.000 0.815 185 A HN 0.374 nan 8.150 nan 0.000 0.443 186 L N -1.144 120.109 121.223 0.051 0.000 2.261 186 L HA -0.225 4.116 4.340 0.002 0.000 0.216 186 L C 2.357 179.246 176.870 0.031 0.000 1.114 186 L CA 1.168 56.030 54.840 0.037 0.000 0.777 186 L CB -0.372 41.694 42.059 0.012 0.000 0.910 186 L HN 0.400 nan 8.230 nan 0.000 0.440 187 Q N -0.490 119.317 119.800 0.010 0.000 2.403 187 Q HA 0.207 4.548 4.340 0.002 0.000 0.203 187 Q C 1.050 177.090 176.000 0.067 0.000 0.932 187 Q CA 0.574 56.389 55.803 0.020 0.000 0.945 187 Q CB 0.529 29.256 28.738 -0.018 0.000 1.045 187 Q HN 0.473 nan 8.270 nan 0.000 0.511 188 G N 0.057 108.907 108.800 0.083 0.000 2.584 188 G HA2 -0.278 3.683 3.960 0.002 0.000 0.229 188 G HA3 -0.278 3.683 3.960 0.002 0.000 0.229 188 G C -0.279 174.681 174.900 0.100 0.000 1.320 188 G CA -0.531 44.554 45.100 -0.025 0.000 0.891 188 G HN 0.652 nan 8.290 nan 0.000 0.573 189 V N -1.470 118.445 119.914 0.000 0.000 2.644 189 V HA 0.511 4.632 4.120 0.002 0.000 0.305 189 V C 0.638 176.884 176.094 0.254 0.000 1.053 189 V CA 1.226 63.606 62.300 0.133 0.000 1.186 189 V CB 0.654 32.512 31.823 0.059 0.000 0.895 189 V HN 2.506 nan 8.190 nan 0.000 0.490 190 S N 3.055 118.973 115.700 0.364 0.000 2.547 190 S HA 0.621 5.092 4.470 0.002 0.000 0.270 190 S C -0.272 174.473 174.600 0.241 0.000 1.150 190 S CA -0.118 58.266 58.200 0.307 0.000 0.850 190 S CB 1.813 65.291 63.200 0.463 0.000 1.118 190 S HN 2.095 nan 8.310 nan 0.000 0.461 191 S N 2.280 118.096 115.700 0.194 0.000 2.584 191 S HA 0.239 4.710 4.470 0.002 0.000 0.270 191 S C 1.619 176.305 174.600 0.143 0.000 1.346 191 S CA 0.196 58.479 58.200 0.139 0.000 1.018 191 S CB 0.812 64.088 63.200 0.126 0.000 0.899 191 S HN 1.442 nan 8.310 nan 0.000 0.542 192 S N 0.412 116.132 115.700 0.034 0.000 2.382 192 S HA -0.240 4.232 4.470 0.002 0.000 0.228 192 S C 1.659 176.332 174.600 0.122 0.000 1.027 192 S CA 1.173 59.372 58.200 -0.001 0.000 0.991 192 S CB -0.858 62.294 63.200 -0.079 0.000 0.823 192 S HN 0.895 nan 8.310 nan 0.000 0.469 193 E N 0.836 121.109 120.200 0.123 0.000 2.077 193 E HA -0.297 4.054 4.350 0.002 0.000 0.193 193 E C 2.077 178.782 176.600 0.175 0.000 0.989 193 E CA 1.407 57.887 56.400 0.134 0.000 0.800 193 E CB -0.292 29.475 29.700 0.112 0.000 0.746 193 E HN 0.808 nan 8.360 nan 0.000 0.452 194 H N -0.919 118.228 119.070 0.128 0.000 2.395 194 H HA -0.067 4.490 4.556 0.002 0.000 0.299 194 H C 1.654 177.081 175.328 0.165 0.000 1.070 194 H CA 1.628 57.751 56.048 0.125 0.000 1.356 194 H CB -0.310 29.520 29.762 0.115 0.000 1.401 194 H HN 0.232 nan 8.280 nan 0.000 0.524 195 F N 0.312 120.277 119.950 0.026 0.000 2.069 195 F HA -0.207 4.321 4.527 0.002 0.000 0.298 195 F C 2.315 178.104 175.800 -0.019 0.000 1.113 195 F CA 1.464 59.467 58.000 0.004 0.000 1.214 195 F CB -0.413 38.631 39.000 0.073 0.000 0.978 195 F HN 0.182 nan 8.300 nan 0.000 0.474 196 L N 0.467 121.864 121.223 0.291 0.000 2.012 196 L HA -0.256 4.085 4.340 0.002 0.000 0.210 196 L C 2.637 179.536 176.870 0.049 0.000 1.073 196 L CA 2.258 57.204 54.840 0.178 0.000 0.748 196 L CB -0.880 41.275 42.059 0.161 0.000 0.891 196 L HN 0.382 nan 8.230 nan 0.000 0.431 197 E N -0.535 119.666 120.200 0.003 0.000 2.160 197 E HA -0.300 4.052 4.350 0.002 0.000 0.195 197 E C 1.873 178.402 176.600 -0.118 0.000 0.991 197 E CA 1.321 57.695 56.400 -0.043 0.000 0.810 197 E CB -0.227 29.461 29.700 -0.020 0.000 0.742 197 E HN 0.620 nan 8.360 nan 0.000 0.466 198 Q N 0.554 120.230 119.800 -0.207 0.000 2.083 198 Q HA -0.018 4.323 4.340 0.002 0.000 0.198 198 Q C 2.508 178.453 176.000 -0.092 0.000 0.969 198 Q CA 1.285 56.958 55.803 -0.218 0.000 0.838 198 Q CB -0.028 28.537 28.738 -0.289 0.000 0.900 198 Q HN 0.343 nan 8.270 nan 0.000 0.436 199 L N 0.219 121.409 121.223 -0.056 0.000 2.046 199 L HA -0.211 4.130 4.340 0.002 0.000 0.208 199 L C 2.374 179.269 176.870 0.041 0.000 1.077 199 L CA 0.624 55.480 54.840 0.027 0.000 0.747 199 L CB -0.425 41.652 42.059 0.030 0.000 0.896 199 L HN 0.268 nan 8.230 nan 0.000 0.432 200 L N 0.248 121.481 121.223 0.016 0.000 2.017 200 L HA -0.095 4.246 4.340 0.002 0.000 0.208 200 L C 2.389 179.247 176.870 -0.021 0.000 1.073 200 L CA 2.147 56.997 54.840 0.017 0.000 0.745 200 L CB -1.070 40.999 42.059 0.017 0.000 0.894 200 L HN 0.148 nan 8.230 nan 0.000 0.432 201 G N -1.699 107.046 108.800 -0.090 0.000 2.446 201 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 201 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 201 G C 1.493 176.289 174.900 -0.173 0.000 1.168 201 G CA 0.974 45.979 45.100 -0.159 0.000 0.771 201 G HN 0.530 nan 8.290 nan 0.000 0.551 202 H N 0.006 119.051 119.070 -0.042 0.000 2.290 202 H HA -0.025 4.532 4.556 0.002 0.000 0.298 202 H C 2.800 178.107 175.328 -0.036 0.000 1.087 202 H CA 1.544 57.563 56.048 -0.049 0.000 1.291 202 H CB -0.234 29.486 29.762 -0.071 0.000 1.369 202 H HN 0.215 nan 8.280 nan 0.000 0.492 203 M N 0.683 120.340 119.600 0.095 0.000 2.229 203 M HA -0.077 4.404 4.480 0.002 0.000 0.264 203 M C 2.054 178.385 176.300 0.051 0.000 1.063 203 M CA 0.960 56.298 55.300 0.065 0.000 1.114 203 M CB -0.871 31.776 32.600 0.078 0.000 1.387 203 M HN 0.307 nan 8.290 nan 0.000 0.420 204 E N 0.082 120.300 120.200 0.030 0.000 2.118 204 E HA -0.239 4.112 4.350 0.002 0.000 0.195 204 E C 1.981 178.588 176.600 0.011 0.000 0.992 204 E CA 1.368 57.777 56.400 0.015 0.000 0.804 204 E CB -0.022 29.677 29.700 -0.002 0.000 0.741 204 E HN 0.448 nan 8.360 nan 0.000 0.458 205 E N 0.942 121.147 120.200 0.009 0.000 2.028 205 E HA -0.125 4.226 4.350 0.002 0.000 0.190 205 E C 2.012 178.623 176.600 0.018 0.000 0.984 205 E CA 0.725 57.131 56.400 0.009 0.000 0.800 205 E CB -0.185 29.521 29.700 0.009 0.000 0.758 205 E HN 0.127 nan 8.360 nan 0.000 0.448 206 L N 0.685 121.926 121.223 0.030 0.000 1.997 206 L HA -0.239 4.102 4.340 0.002 0.000 0.216 206 L C 2.209 179.102 176.870 0.038 0.000 1.074 206 L CA 1.890 56.749 54.840 0.031 0.000 0.763 206 L CB -0.418 41.660 42.059 0.031 0.000 0.890 206 L HN 0.244 nan 8.230 nan 0.000 0.434 207 E N -0.476 119.749 120.200 0.042 0.000 2.516 207 E HA -0.091 4.261 4.350 0.002 0.000 0.199 207 E C 1.932 178.542 176.600 0.017 0.000 1.069 207 E CA 0.429 56.852 56.400 0.038 0.000 0.876 207 E CB -0.100 29.630 29.700 0.050 0.000 0.843 207 E HN 0.569 nan 8.360 nan 0.000 0.530 208 G N 1.435 110.243 108.800 0.013 0.000 2.534 208 G HA2 -0.133 3.828 3.960 0.002 0.000 0.217 208 G HA3 -0.133 3.828 3.960 0.002 0.000 0.217 208 G C 0.403 175.305 174.900 0.004 0.000 1.128 208 G CA -0.101 45.001 45.100 0.004 0.000 0.784 208 G HN 0.156 nan 8.290 nan 0.000 0.542 209 D N 0.396 120.803 120.400 0.012 0.000 2.449 209 D HA 0.251 4.892 4.640 0.002 0.000 0.236 209 D C 1.430 177.736 176.300 0.010 0.000 1.149 209 D CA 0.506 54.515 54.000 0.015 0.000 0.878 209 D CB 1.318 42.138 40.800 0.033 0.000 1.198 209 D HN 0.071 nan 8.370 nan 0.000 0.446 210 A N 2.129 124.954 122.820 0.007 0.000 1.898 210 A HA -0.246 4.075 4.320 0.002 0.000 0.216 210 A C 2.003 179.590 177.584 0.005 0.000 1.181 210 A CA 1.574 53.613 52.037 0.002 0.000 0.620 210 A CB -0.478 18.523 19.000 0.001 0.000 0.819 210 A HN 0.514 nan 8.150 nan 0.000 0.442 211 Q N 0.378 120.189 119.800 0.019 0.000 2.030 211 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 211 Q C 2.275 178.284 176.000 0.015 0.000 0.986 211 Q CA 2.439 58.259 55.803 0.028 0.000 0.843 211 Q CB -0.718 28.055 28.738 0.060 0.000 0.904 211 Q HN 0.520 nan 8.270 nan 0.000 0.420 212 S N -0.951 114.761 115.700 0.021 0.000 2.372 212 S HA -0.177 4.294 4.470 0.002 0.000 0.227 212 S C 1.868 176.449 174.600 -0.031 0.000 1.044 212 S CA 1.470 59.666 58.200 -0.007 0.000 1.050 212 S CB -0.493 62.717 63.200 0.017 0.000 0.901 212 S HN 0.302 nan 8.310 nan 0.000 0.447 213 V N 1.634 121.534 119.914 -0.024 0.000 2.358 213 V HA -0.100 4.021 4.120 0.002 0.000 0.246 213 V C 2.153 178.217 176.094 -0.049 0.000 1.047 213 V CA 1.365 63.641 62.300 -0.040 0.000 1.035 213 V CB -0.565 31.240 31.823 -0.029 0.000 0.658 213 V HN 0.430 nan 8.190 nan 0.000 0.452 214 L N 0.026 121.229 121.223 -0.034 0.000 2.012 214 L HA -0.224 4.117 4.340 0.002 0.000 0.210 214 L C 2.381 179.223 176.870 -0.048 0.000 1.073 214 L CA 2.077 56.897 54.840 -0.033 0.000 0.748 214 L CB -0.504 41.546 42.059 -0.015 0.000 0.891 214 L HN 0.378 nan 8.230 nan 0.000 0.431 215 D N -0.011 120.360 120.400 -0.049 0.000 2.178 215 D HA -0.156 4.485 4.640 0.002 0.000 0.201 215 D C 2.100 178.328 176.300 -0.121 0.000 0.980 215 D CA 1.340 55.301 54.000 -0.064 0.000 0.842 215 D CB -0.038 40.728 40.800 -0.058 0.000 0.948 215 D HN 0.465 nan 8.370 nan 0.000 0.472 216 A N 0.974 123.709 122.820 -0.142 0.000 1.872 216 A HA -0.151 4.170 4.320 0.002 0.000 0.214 216 A C 2.070 179.546 177.584 -0.180 0.000 1.187 216 A CA 1.173 53.084 52.037 -0.209 0.000 0.614 216 A CB -0.313 18.567 19.000 -0.199 0.000 0.826 216 A HN 0.073 nan 8.150 nan 0.000 0.442 217 K N -0.518 119.808 120.400 -0.124 0.000 2.063 217 K HA -0.197 4.125 4.320 0.002 0.000 0.208 217 K C 2.052 178.596 176.600 -0.093 0.000 1.048 217 K CA 1.597 57.824 56.287 -0.100 0.000 0.928 217 K CB -0.149 32.309 32.500 -0.070 0.000 0.713 217 K HN 0.653 nan 8.250 nan 0.000 0.442 218 E N 0.417 120.567 120.200 -0.083 0.000 2.160 218 E HA -0.146 4.205 4.350 0.002 0.000 0.195 218 E C 1.317 177.870 176.600 -0.079 0.000 0.991 218 E CA 0.631 56.994 56.400 -0.062 0.000 0.810 218 E CB 0.232 29.907 29.700 -0.042 0.000 0.742 218 E HN 0.149 nan 8.360 nan 0.000 0.466 219 L N -0.244 120.900 121.223 -0.131 0.000 2.611 219 L HA 0.138 4.480 4.340 0.002 0.000 0.229 219 L C 1.043 177.812 176.870 -0.169 0.000 1.137 219 L CA 0.927 55.668 54.840 -0.166 0.000 0.901 219 L CB -0.040 41.846 42.059 -0.288 0.000 1.098 219 L HN 0.383 nan 8.230 nan 0.000 0.456 220 G N 0.820 109.536 108.800 -0.140 0.000 2.160 220 G HA2 -0.313 3.648 3.960 0.002 0.000 0.251 220 G HA3 -0.313 3.648 3.960 0.002 0.000 0.251 220 G C 0.278 175.080 174.900 -0.164 0.000 1.008 220 G CA 0.475 45.499 45.100 -0.126 0.000 0.724 220 G HN 0.360 nan 8.290 nan 0.000 0.514 221 M N -0.416 119.053 119.600 -0.218 0.000 2.613 221 M HA 0.569 5.050 4.480 0.002 0.000 0.301 221 M C 0.416 176.596 176.300 -0.200 0.000 1.205 221 M CA -0.917 54.225 55.300 -0.263 0.000 0.950 221 M CB 0.981 33.329 32.600 -0.420 0.000 1.585 221 M HN -0.043 nan 8.290 nan 0.000 0.490 222 E N 1.673 121.761 120.200 -0.187 0.000 2.345 222 E HA 0.144 4.495 4.350 0.002 0.000 0.259 222 E C -0.690 175.825 176.600 -0.142 0.000 1.117 222 E CA -0.203 56.114 56.400 -0.137 0.000 0.913 222 E CB 0.743 30.378 29.700 -0.107 0.000 1.057 222 E HN 0.609 nan 8.360 nan 0.000 0.432 223 E N 0.539 120.677 120.200 -0.103 0.000 2.392 223 E HA 0.124 4.475 4.350 0.002 0.000 0.259 223 E C -0.628 175.924 176.600 -0.081 0.000 1.108 223 E CA -0.499 55.848 56.400 -0.089 0.000 0.916 223 E CB 0.445 30.108 29.700 -0.061 0.000 0.989 223 E HN 0.307 nan 8.360 nan 0.000 0.432 224 R N 0.677 121.139 120.500 -0.063 0.000 3.127 224 R HA -0.110 4.231 4.340 0.002 0.000 0.247 224 R C -1.942 174.315 176.300 -0.071 0.000 0.896 224 R CA 0.291 56.370 56.100 -0.035 0.000 0.624 224 R CB -1.252 29.041 30.300 -0.013 0.000 1.154 224 R HN 0.622 nan 8.270 nan 0.000 0.474 225 P HA -0.178 nan 4.420 nan 0.000 0.217 225 P C 0.992 178.140 177.300 -0.253 0.000 1.151 225 P CA 1.287 64.222 63.100 -0.275 0.000 0.828 225 P CB -0.030 31.377 31.700 -0.488 0.000 0.788 226 Y N 0.791 121.066 120.300 -0.042 0.000 2.242 226 Y HA -0.105 4.446 4.550 0.002 0.000 0.291 226 Y C 2.819 178.724 175.900 0.008 0.000 1.137 226 Y CA 1.536 59.640 58.100 0.006 0.000 1.181 226 Y CB -1.170 37.303 38.460 0.022 0.000 0.989 226 Y HN -0.047 nan 8.280 nan 0.000 0.527 227 S N -0.400 115.381 115.700 0.134 0.000 2.356 227 S HA -0.217 4.254 4.470 0.002 0.000 0.223 227 S C 2.264 176.887 174.600 0.038 0.000 1.032 227 S CA 1.509 59.755 58.200 0.076 0.000 1.005 227 S CB -0.708 62.519 63.200 0.046 0.000 0.867 227 S HN 0.630 nan 8.310 nan 0.000 0.449 228 S N 2.168 117.867 115.700 -0.003 0.000 2.382 228 S HA -0.066 4.406 4.470 0.002 0.000 0.228 228 S C 1.790 176.383 174.600 -0.011 0.000 1.027 228 S CA 0.765 58.952 58.200 -0.022 0.000 0.991 228 S CB -0.380 62.785 63.200 -0.059 0.000 0.823 228 S HN 0.372 nan 8.310 nan 0.000 0.469 229 R N 0.805 121.300 120.500 -0.008 0.000 2.115 229 R HA 0.174 4.516 4.340 0.002 0.000 0.230 229 R C 2.278 178.615 176.300 0.060 0.000 1.111 229 R CA 1.270 57.379 56.100 0.015 0.000 0.976 229 R CB -0.555 29.756 30.300 0.017 0.000 0.870 229 R HN 0.423 nan 8.270 nan 0.000 0.445 230 L N 0.490 121.768 121.223 0.091 0.000 2.141 230 L HA -0.160 4.181 4.340 0.002 0.000 0.209 230 L C 2.146 179.063 176.870 0.079 0.000 1.094 230 L CA 1.315 56.219 54.840 0.106 0.000 0.763 230 L CB -0.260 41.870 42.059 0.117 0.000 0.908 230 L HN 0.125 nan 8.230 nan 0.000 0.437 231 K N 0.070 120.501 120.400 0.051 0.000 2.057 231 K HA -0.211 4.110 4.320 0.002 0.000 0.206 231 K C 2.155 178.772 176.600 0.029 0.000 1.050 231 K CA 1.099 57.407 56.287 0.035 0.000 0.935 231 K CB -0.069 32.442 32.500 0.018 0.000 0.715 231 K HN -0.042 nan 8.250 nan 0.000 0.439 232 K N 1.450 121.859 120.400 0.015 0.000 2.057 232 K HA -0.102 4.220 4.320 0.002 0.000 0.207 232 K C 1.805 178.406 176.600 0.001 0.000 1.049 232 K CA 1.099 57.382 56.287 -0.006 0.000 0.931 232 K CB -0.430 32.053 32.500 -0.029 0.000 0.714 232 K HN -0.094 nan 8.250 nan 0.000 0.440 233 V N 0.349 120.290 119.914 0.044 0.000 2.282 233 V HA -0.242 3.879 4.120 0.002 0.000 0.249 233 V C 2.283 178.463 176.094 0.144 0.000 1.057 233 V CA 2.237 64.607 62.300 0.117 0.000 1.032 233 V CB -1.186 30.748 31.823 0.185 0.000 0.645 233 V HN 0.591 nan 8.190 nan 0.000 0.447 234 G N -0.756 108.106 108.800 0.104 0.000 2.421 234 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 234 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 234 G C 1.435 176.378 174.900 0.071 0.000 1.171 234 G CA 0.954 46.108 45.100 0.090 0.000 0.775 234 G HN 0.582 nan 8.290 nan 0.000 0.543 235 E N 0.054 120.281 120.200 0.045 0.000 2.038 235 E HA -0.095 4.256 4.350 0.002 0.000 0.195 235 E C 2.605 179.222 176.600 0.029 0.000 1.000 235 E CA 0.869 57.285 56.400 0.026 0.000 0.803 235 E CB -0.244 29.458 29.700 0.003 0.000 0.750 235 E HN 0.384 nan 8.360 nan 0.000 0.448 236 L N 0.761 121.993 121.223 0.015 0.000 2.056 236 L HA -0.176 4.165 4.340 0.002 0.000 0.207 236 L C 2.575 179.547 176.870 0.170 0.000 1.078 236 L CA 0.625 55.471 54.840 0.010 0.000 0.749 236 L CB -0.403 41.519 42.059 -0.228 0.000 0.901 236 L HN 0.207 nan 8.230 nan 0.000 0.433 237 L N -0.022 121.357 121.223 0.260 0.000 2.034 237 L HA -0.324 4.017 4.340 0.002 0.000 0.217 237 L C 2.041 178.952 176.870 0.069 0.000 1.077 237 L CA 1.622 56.558 54.840 0.161 0.000 0.769 237 L CB -0.561 41.566 42.059 0.113 0.000 0.890 237 L HN 0.345 nan 8.230 nan 0.000 0.435 238 D N -0.892 119.549 120.400 0.069 0.000 2.312 238 D HA -0.086 4.555 4.640 0.002 0.000 0.211 238 D C 1.074 177.402 176.300 0.047 0.000 0.964 238 D CA 0.448 54.482 54.000 0.055 0.000 0.877 238 D CB 0.003 40.832 40.800 0.048 0.000 0.924 238 D HN 0.298 nan 8.370 nan 0.000 0.515 239 Q N 0.690 120.513 119.800 0.038 0.000 2.313 239 Q HA -0.010 4.331 4.340 0.002 0.000 0.266 239 Q C 0.298 176.317 176.000 0.032 0.000 0.989 239 Q CA -0.283 55.537 55.803 0.029 0.000 0.890 239 Q CB 1.021 29.771 28.738 0.021 0.000 1.200 239 Q HN -0.030 nan 8.270 nan 0.000 0.396 240 D N 1.379 121.804 120.400 0.041 0.000 2.097 240 D HA -0.103 4.538 4.640 0.002 0.000 0.195 240 D C 0.429 176.761 176.300 0.053 0.000 0.989 240 D CA 1.227 55.262 54.000 0.058 0.000 0.827 240 D CB 0.126 40.955 40.800 0.047 0.000 0.966 240 D HN 0.411 nan 8.370 nan 0.000 0.456 241 V N -1.478 118.456 119.914 0.034 0.000 2.495 241 V HA 0.684 4.805 4.120 0.002 0.000 0.298 241 V C -0.455 175.655 176.094 0.027 0.000 1.031 241 V CA -0.809 61.510 62.300 0.030 0.000 0.871 241 V CB 2.400 34.239 31.823 0.028 0.000 0.988 241 V HN -0.200 nan 8.190 nan 0.000 0.432 242 V N 4.394 124.331 119.914 0.037 0.000 2.623 242 V HA 0.663 4.784 4.120 0.002 0.000 0.304 242 V C 0.279 176.419 176.094 0.077 0.000 1.054 242 V CA 0.089 62.421 62.300 0.054 0.000 0.882 242 V CB 2.026 33.909 31.823 0.099 0.000 1.002 242 V HN 1.263 nan 8.190 nan 0.000 0.424 243 S N 4.373 120.105 115.700 0.053 0.000 2.654 243 S HA 0.447 4.918 4.470 0.002 0.000 0.283 243 S C 1.123 175.759 174.600 0.061 0.000 1.180 243 S CA -0.520 57.715 58.200 0.059 0.000 1.021 243 S CB 1.397 64.615 63.200 0.030 0.000 1.018 243 S HN 0.846 nan 8.310 nan 0.000 0.532 244 R N 0.780 121.322 120.500 0.070 0.000 2.127 244 R HA -0.109 4.232 4.340 0.002 0.000 0.238 244 R C 1.143 177.438 176.300 -0.009 0.000 1.134 244 R CA 1.666 57.786 56.100 0.034 0.000 0.975 244 R CB -0.688 29.628 30.300 0.027 0.000 0.865 244 R HN 0.647 nan 8.270 nan 0.000 0.447 245 E N 1.271 121.469 120.200 -0.004 0.000 2.106 245 E HA -0.142 4.209 4.350 0.002 0.000 0.192 245 E C 1.810 178.391 176.600 -0.031 0.000 0.984 245 E CA 1.621 58.011 56.400 -0.016 0.000 0.806 245 E CB -0.008 29.687 29.700 -0.008 0.000 0.750 245 E HN 0.546 nan 8.360 nan 0.000 0.458 246 E N -0.064 120.117 120.200 -0.033 0.000 2.072 246 E HA -0.140 4.211 4.350 0.002 0.000 0.191 246 E C 2.092 178.632 176.600 -0.099 0.000 0.985 246 E CA 1.218 57.585 56.400 -0.055 0.000 0.801 246 E CB -0.000 29.671 29.700 -0.047 0.000 0.750 246 E HN 0.065 nan 8.360 nan 0.000 0.452 247 V N 0.989 120.829 119.914 -0.124 0.000 2.295 247 V HA -0.238 3.883 4.120 0.002 0.000 0.246 247 V C 2.342 178.352 176.094 -0.140 0.000 1.049 247 V CA 1.426 63.602 62.300 -0.207 0.000 1.024 247 V CB -0.433 31.261 31.823 -0.216 0.000 0.648 247 V HN 0.136 nan 8.190 nan 0.000 0.447 248 V N -0.419 119.441 119.914 -0.090 0.000 2.427 248 V HA -0.230 3.891 4.120 0.002 0.000 0.248 248 V C 2.635 178.698 176.094 -0.052 0.000 1.051 248 V CA 2.272 64.534 62.300 -0.064 0.000 1.048 248 V CB -0.592 31.204 31.823 -0.045 0.000 0.666 248 V HN 0.603 nan 8.190 nan 0.000 0.456 249 S N -0.604 115.065 115.700 -0.052 0.000 2.357 249 S HA -0.156 4.315 4.470 0.002 0.000 0.221 249 S C 1.959 176.530 174.600 -0.048 0.000 1.031 249 S CA 1.352 59.527 58.200 -0.042 0.000 0.982 249 S CB -0.125 63.052 63.200 -0.039 0.000 0.853 249 S HN 0.638 nan 8.310 nan 0.000 0.458 250 E N 0.333 120.491 120.200 -0.069 0.000 2.190 250 E HA 0.170 4.521 4.350 0.002 0.000 0.191 250 E C 1.875 178.432 176.600 -0.071 0.000 0.978 250 E CA 0.506 56.862 56.400 -0.073 0.000 0.839 250 E CB 0.021 29.666 29.700 -0.093 0.000 0.787 250 E HN 0.494 nan 8.360 nan 0.000 0.473 251 L N -1.175 119.998 121.223 -0.084 0.000 2.515 251 L HA 0.329 4.670 4.340 0.002 0.000 0.202 251 L C 0.989 177.845 176.870 -0.022 0.000 1.056 251 L CA 0.458 55.263 54.840 -0.058 0.000 0.847 251 L CB 0.525 42.525 42.059 -0.098 0.000 1.131 251 L HN 0.132 nan 8.230 nan 0.000 0.484 252 G N 1.272 110.048 108.800 -0.041 0.000 2.392 252 G HA2 -0.108 3.854 3.960 0.002 0.000 0.677 252 G HA3 -0.108 3.854 3.960 0.002 0.000 0.677 252 G C -1.129 173.748 174.900 -0.038 0.000 1.334 252 G CA -0.144 44.938 45.100 -0.028 0.000 0.961 252 G HN 0.301 nan 8.290 nan 0.000 0.616 253 N N -0.459 118.220 118.700 -0.036 0.000 2.536 253 N HA 0.479 5.220 4.740 0.002 0.000 0.286 253 N C 0.466 175.957 175.510 -0.031 0.000 1.577 253 N CA 0.554 53.583 53.050 -0.035 0.000 0.883 253 N CB 0.784 39.248 38.487 -0.038 0.000 1.390 253 N HN 1.172 nan 8.380 nan 0.000 0.491 254 G N -0.195 108.577 108.800 -0.046 0.000 2.521 254 G HA2 0.543 4.504 3.960 0.002 0.000 0.323 254 G HA3 0.543 4.504 3.960 0.002 0.000 0.323 254 G C 0.694 175.551 174.900 -0.072 0.000 1.211 254 G CA -0.871 44.196 45.100 -0.056 0.000 0.979 254 G HN 0.120 nan 8.290 nan 0.000 0.490 255 I N 0.852 121.382 120.570 -0.068 0.000 2.546 255 I HA 0.020 4.192 4.170 0.002 0.000 0.255 255 I C 2.112 178.157 176.117 -0.120 0.000 1.163 255 I CA 0.550 61.809 61.300 -0.069 0.000 1.457 255 I CB -0.175 37.799 38.000 -0.044 0.000 1.092 255 I HN 0.395 nan 8.210 nan 0.000 0.434 256 A N 1.090 123.791 122.820 -0.199 0.000 2.567 256 A HA 0.259 4.580 4.320 0.002 0.000 0.240 256 A C 1.647 178.983 177.584 -0.413 0.000 1.053 256 A CA 0.635 52.445 52.037 -0.378 0.000 0.755 256 A CB 0.212 18.716 19.000 -0.828 0.000 0.978 256 A HN 0.420 nan 8.150 nan 0.000 0.507 257 A N 2.804 125.483 122.820 -0.235 0.000 1.978 257 A HA -0.049 4.272 4.320 0.002 0.000 0.220 257 A C 1.540 179.173 177.584 0.083 0.000 1.170 257 A CA 1.946 53.972 52.037 -0.017 0.000 0.636 257 A CB -0.823 18.265 19.000 0.147 0.000 0.810 257 A HN 1.488 nan 8.150 nan 0.000 0.448 258 F N -0.625 119.387 119.950 0.104 0.000 2.661 258 F HA 0.202 4.730 4.527 0.001 0.000 0.298 258 F C 1.359 177.124 175.800 -0.058 0.000 1.137 258 F CA 0.849 58.782 58.000 -0.112 0.000 1.454 258 F CB -0.400 38.296 39.000 -0.506 0.000 1.103 258 F HN 0.240 nan 8.300 nan 0.000 0.577 259 E N 0.227 120.314 120.200 -0.189 0.000 2.476 259 E HA 0.089 4.440 4.350 0.002 0.000 0.196 259 E C 1.213 177.788 176.600 -0.042 0.000 1.029 259 E CA 0.582 56.940 56.400 -0.070 0.000 0.896 259 E CB 0.192 29.813 29.700 -0.132 0.000 1.012 259 E HN 0.566 nan 8.360 nan 0.000 0.475 260 S N -1.600 114.090 115.700 -0.016 0.000 3.019 260 S HA 0.040 4.511 4.470 0.002 0.000 0.258 260 S C 1.864 176.498 174.600 0.056 0.000 1.082 260 S CA -0.168 58.037 58.200 0.008 0.000 0.836 260 S CB 0.010 63.198 63.200 -0.020 0.000 0.834 260 S HN 0.023 nan 8.310 nan 0.000 0.457 261 V N 3.566 123.539 119.914 0.098 0.000 2.270 261 V HA 0.025 4.146 4.120 0.002 0.000 0.245 261 V C -0.831 175.352 176.094 0.150 0.000 1.043 261 V CA 1.890 64.260 62.300 0.115 0.000 1.014 261 V CB -1.606 30.284 31.823 0.113 0.000 0.645 261 V HN 0.324 nan 8.190 nan 0.000 0.447 262 P HA -0.111 nan 4.420 nan 0.000 0.218 262 P C 1.760 179.165 177.300 0.175 0.000 1.148 262 P CA 1.603 64.818 63.100 0.193 0.000 0.822 262 P CB -0.200 31.613 31.700 0.188 0.000 0.784 263 T N -0.514 114.117 114.554 0.129 0.000 2.708 263 T HA -0.158 4.193 4.350 0.002 0.000 0.266 263 T C 1.916 176.714 174.700 0.164 0.000 1.037 263 T CA 1.693 63.870 62.100 0.128 0.000 1.146 263 T CB -1.010 67.885 68.868 0.044 0.000 0.865 263 T HN 0.050 nan 8.240 nan 0.000 0.435 264 A N 1.220 124.110 122.820 0.118 0.000 1.883 264 A HA -0.074 4.248 4.320 0.002 0.000 0.217 264 A C 2.307 179.984 177.584 0.154 0.000 1.186 264 A CA 1.430 53.533 52.037 0.110 0.000 0.624 264 A CB -0.886 18.162 19.000 0.079 0.000 0.822 264 A HN 0.528 nan 8.150 nan 0.000 0.444 265 I N -1.910 118.768 120.570 0.179 0.000 2.226 265 I HA -0.280 3.891 4.170 0.002 0.000 0.245 265 I C 2.480 178.723 176.117 0.210 0.000 1.100 265 I CA 1.862 63.297 61.300 0.226 0.000 1.374 265 I CB -0.457 37.691 38.000 0.247 0.000 1.057 265 I HN 0.583 nan 8.210 nan 0.000 0.413 266 Y N 1.090 121.452 120.300 0.104 0.000 2.128 266 Y HA -0.342 4.208 4.550 0.001 0.000 0.284 266 Y C 2.656 178.604 175.900 0.081 0.000 1.154 266 Y CA 1.597 59.738 58.100 0.068 0.000 1.149 266 Y CB -0.648 37.837 38.460 0.042 0.000 0.976 266 Y HN 0.181 nan 8.280 nan 0.000 0.505 267 C N 0.144 119.391 119.300 -0.087 0.000 2.440 267 C HA -0.140 4.322 4.460 0.002 0.000 0.278 267 C C 2.559 177.534 174.990 -0.024 0.000 1.295 267 C CA 0.980 59.946 59.018 -0.087 0.000 1.738 267 C CB -1.950 25.812 27.740 0.037 0.000 1.987 267 C HN 0.759 nan 8.230 nan 0.000 0.492 268 F N 1.678 121.569 119.950 -0.098 0.000 2.075 268 F HA -0.114 4.415 4.527 0.003 0.000 0.297 268 F C 2.065 177.737 175.800 -0.212 0.000 1.113 268 F CA 1.647 59.575 58.000 -0.120 0.000 1.218 268 F CB -0.712 38.194 39.000 -0.156 0.000 0.984 268 F HN 0.102 nan 8.300 nan 0.000 0.472 269 L N -0.088 120.769 121.223 -0.610 0.000 2.046 269 L HA -0.193 4.148 4.340 0.002 0.000 0.208 269 L C 2.645 179.230 176.870 -0.474 0.000 1.077 269 L CA 1.547 55.970 54.840 -0.696 0.000 0.747 269 L CB -0.693 41.154 42.059 -0.354 0.000 0.896 269 L HN 0.116 nan 8.230 nan 0.000 0.432 270 R N 0.191 120.416 120.500 -0.458 0.000 2.073 270 R HA -0.140 4.201 4.340 0.002 0.000 0.234 270 R C 2.065 178.279 176.300 -0.142 0.000 1.134 270 R CA 1.908 57.776 56.100 -0.387 0.000 0.952 270 R CB -0.855 29.045 30.300 -0.667 0.000 0.850 270 R HN 0.354 nan 8.270 nan 0.000 0.433 271 C N 0.495 119.696 119.300 -0.166 0.000 2.539 271 C HA 0.177 4.639 4.460 0.002 0.000 0.271 271 C C 2.132 177.072 174.990 -0.083 0.000 1.412 271 C CA -0.063 58.912 59.018 -0.071 0.000 1.729 271 C CB -1.412 26.319 27.740 -0.014 0.000 1.739 271 C HN 0.557 nan 8.230 nan 0.000 0.570 272 M N 0.364 119.858 119.600 -0.176 0.000 2.213 272 M HA -0.063 4.418 4.480 0.002 0.000 0.263 272 M C 0.734 176.999 176.300 -0.057 0.000 1.062 272 M CA 1.558 56.789 55.300 -0.116 0.000 1.105 272 M CB -0.020 32.422 32.600 -0.264 0.000 1.385 272 M HN 0.381 nan 8.290 nan 0.000 0.417 273 E N -0.773 119.369 120.200 -0.096 0.000 2.359 273 E HA 0.416 4.767 4.350 0.002 0.000 0.266 273 E C -2.505 173.906 176.600 -0.315 0.000 0.920 273 E CA -2.219 54.067 56.400 -0.190 0.000 0.788 273 E CB 0.671 30.224 29.700 -0.245 0.000 1.279 273 E HN -0.147 nan 8.360 nan 0.000 0.438 274 P HA 0.193 nan 4.420 nan 0.000 0.268 274 P C -0.895 176.084 177.300 -0.535 0.000 1.204 274 P CA 0.468 63.397 63.100 -0.285 0.000 0.768 274 P CB 0.308 31.901 31.700 -0.178 0.000 0.842 275 H N 1.617 120.636 119.070 -0.086 0.000 2.985 275 H HA 0.282 4.839 4.556 0.001 0.000 0.360 275 H C -1.713 173.566 175.328 -0.082 0.000 1.221 275 H CA -1.585 54.411 56.048 -0.088 0.000 1.121 275 H CB 1.211 30.895 29.762 -0.130 0.000 1.854 275 H HN 0.163 nan 8.280 nan 0.000 0.551 276 P HA -0.163 nan 4.420 nan 0.000 0.220 276 P C 1.214 178.515 177.300 0.001 0.000 1.148 276 P CA 1.058 64.175 63.100 0.029 0.000 0.803 276 P CB 0.408 32.129 31.700 0.034 0.000 0.782 277 E N -0.582 119.596 120.200 -0.037 0.000 2.347 277 E HA -0.064 4.287 4.350 0.002 0.000 0.196 277 E C 0.473 177.013 176.600 -0.099 0.000 1.008 277 E CA 0.941 57.298 56.400 -0.072 0.000 0.852 277 E CB -0.087 29.544 29.700 -0.116 0.000 0.783 277 E HN 0.206 nan 8.360 nan 0.000 0.505 278 I N 1.747 122.251 120.570 -0.111 0.000 2.619 278 I HA 0.308 4.479 4.170 0.002 0.000 0.292 278 I C -2.620 173.510 176.117 0.022 0.000 1.100 278 I CA -2.706 58.553 61.300 -0.068 0.000 1.043 278 I CB 1.803 39.708 38.000 -0.158 0.000 1.239 278 I HN -0.252 nan 8.210 nan 0.000 0.420 279 P HA 0.035 nan 4.420 nan 0.000 0.263 279 P C 0.887 178.288 177.300 0.168 0.000 1.195 279 P CA 0.189 63.386 63.100 0.161 0.000 0.762 279 P CB 0.538 32.411 31.700 0.288 0.000 0.799 280 S N 0.727 116.467 115.700 0.065 0.000 2.555 280 S HA -0.101 4.371 4.470 0.002 0.000 0.230 280 S C 1.369 175.972 174.600 0.005 0.000 0.978 280 S CA 1.101 59.315 58.200 0.024 0.000 0.934 280 S CB -1.127 62.059 63.200 -0.024 0.000 0.766 280 S HN 0.526 nan 8.310 nan 0.000 0.533 281 T N -1.520 113.020 114.554 -0.023 0.000 3.113 281 T HA 0.289 4.640 4.350 0.002 0.000 0.256 281 T C 0.228 174.783 174.700 -0.241 0.000 1.131 281 T CA -0.269 61.743 62.100 -0.145 0.000 1.074 281 T CB -0.624 68.120 68.868 -0.207 0.000 0.944 281 T HN 0.296 nan 8.240 nan 0.000 0.516 282 F N 3.560 123.486 119.950 -0.039 0.000 2.370 282 F HA 0.452 4.979 4.527 0.001 0.000 0.324 282 F C 1.000 176.738 175.800 -0.103 0.000 1.116 282 F CA -1.465 56.500 58.000 -0.058 0.000 1.123 282 F CB 0.558 39.556 39.000 -0.004 0.000 1.238 282 F HN 0.123 nan 8.300 nan 0.000 0.536 283 N N -0.471 118.252 118.700 0.038 0.000 2.347 283 N HA 0.092 4.833 4.740 0.002 0.000 0.253 283 N C 0.495 175.931 175.510 -0.123 0.000 1.274 283 N CA -0.236 52.759 53.050 -0.092 0.000 0.941 283 N CB 0.262 38.651 38.487 -0.164 0.000 1.200 283 N HN 0.466 nan 8.380 nan 0.000 0.514 284 S N -0.518 115.020 115.700 -0.271 0.000 2.370 284 S HA -0.134 4.338 4.470 0.002 0.000 0.226 284 S C 1.609 176.064 174.600 -0.241 0.000 1.033 284 S CA 0.866 58.883 58.200 -0.305 0.000 1.011 284 S CB -0.599 62.294 63.200 -0.512 0.000 0.852 284 S HN 0.572 nan 8.310 nan 0.000 0.457 285 L N 1.409 122.417 121.223 -0.359 0.000 2.017 285 L HA -0.207 4.134 4.340 0.002 0.000 0.208 285 L C 2.474 179.363 176.870 0.030 0.000 1.073 285 L CA 1.542 56.361 54.840 -0.036 0.000 0.745 285 L CB -0.399 41.660 42.059 -0.000 0.000 0.894 285 L HN 0.316 nan 8.230 nan 0.000 0.432 286 Q N -0.529 119.239 119.800 -0.054 0.000 2.061 286 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 286 Q C 2.325 178.376 176.000 0.084 0.000 0.984 286 Q CA 2.055 57.864 55.803 0.010 0.000 0.846 286 Q CB -0.197 28.492 28.738 -0.082 0.000 0.902 286 Q HN 0.522 nan 8.270 nan 0.000 0.421 287 R N -0.256 120.268 120.500 0.040 0.000 2.081 287 R HA -0.088 4.253 4.340 0.002 0.000 0.235 287 R C 2.388 178.744 176.300 0.093 0.000 1.131 287 R CA 1.606 57.721 56.100 0.025 0.000 0.960 287 R CB -0.474 29.836 30.300 0.016 0.000 0.856 287 R HN 0.263 nan 8.270 nan 0.000 0.436 288 T N 1.914 116.542 114.554 0.124 0.000 2.665 288 T HA -0.155 4.196 4.350 0.002 0.000 0.268 288 T C 1.930 176.737 174.700 0.178 0.000 1.035 288 T CA 1.298 63.509 62.100 0.184 0.000 1.151 288 T CB -0.195 68.821 68.868 0.247 0.000 0.862 288 T HN 0.138 nan 8.240 nan 0.000 0.438 289 L N -0.096 121.231 121.223 0.173 0.000 2.027 289 L HA 0.001 4.342 4.340 0.002 0.000 0.206 289 L C 2.499 179.435 176.870 0.110 0.000 1.074 289 L CA 1.144 56.081 54.840 0.161 0.000 0.745 289 L CB -0.533 41.669 42.059 0.238 0.000 0.898 289 L HN 0.242 nan 8.230 nan 0.000 0.433 290 I N -1.400 119.222 120.570 0.087 0.000 2.163 290 I HA -0.361 3.810 4.170 0.002 0.000 0.243 290 I C 2.573 178.736 176.117 0.077 0.000 1.085 290 I CA 1.470 62.775 61.300 0.008 0.000 1.347 290 I CB -0.444 37.482 38.000 -0.124 0.000 1.044 290 I HN 0.191 nan 8.210 nan 0.000 0.408 291 Y N 1.693 121.972 120.300 -0.035 0.000 2.145 291 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 291 Y C 2.852 178.753 175.900 0.002 0.000 1.145 291 Y CA 1.375 59.465 58.100 -0.017 0.000 1.148 291 Y CB -0.712 37.743 38.460 -0.008 0.000 0.981 291 Y HN 0.082 nan 8.280 nan 0.000 0.507 292 S N 0.443 116.143 115.700 -0.001 0.000 2.365 292 S HA -0.242 4.229 4.470 0.002 0.000 0.225 292 S C 2.159 176.710 174.600 -0.082 0.000 1.039 292 S CA 1.987 60.137 58.200 -0.083 0.000 1.033 292 S CB -0.620 62.587 63.200 0.011 0.000 0.887 292 S HN 0.491 nan 8.310 nan 0.000 0.447 293 I N 1.809 122.352 120.570 -0.044 0.000 2.353 293 I HA -0.144 4.027 4.170 0.002 0.000 0.248 293 I C 2.579 178.594 176.117 -0.170 0.000 1.119 293 I CA 1.180 62.433 61.300 -0.079 0.000 1.417 293 I CB -0.463 37.512 38.000 -0.042 0.000 1.078 293 I HN 0.359 nan 8.210 nan 0.000 0.421 294 S N 1.238 116.858 115.700 -0.133 0.000 2.442 294 S HA -0.110 4.361 4.470 0.002 0.000 0.236 294 S C 1.875 176.409 174.600 -0.110 0.000 1.007 294 S CA 0.866 58.992 58.200 -0.123 0.000 0.965 294 S CB -0.744 62.461 63.200 0.009 0.000 0.773 294 S HN 0.461 nan 8.310 nan 0.000 0.504 295 L N 1.231 122.373 121.223 -0.135 0.000 2.376 295 L HA 0.211 4.552 4.340 0.002 0.000 0.219 295 L C 1.740 178.562 176.870 -0.081 0.000 1.133 295 L CA 0.320 55.087 54.840 -0.123 0.000 0.816 295 L CB -1.617 40.339 42.059 -0.171 0.000 0.933 295 L HN 0.683 nan 8.230 nan 0.000 0.449 296 G N -0.600 108.150 108.800 -0.083 0.000 2.698 296 G HA2 0.051 4.013 3.960 0.002 0.000 0.233 296 G HA3 0.051 4.013 3.960 0.002 0.000 0.233 296 G C 0.438 175.332 174.900 -0.011 0.000 1.352 296 G CA -0.365 44.713 45.100 -0.036 0.000 0.879 296 G HN 0.767 nan 8.290 nan 0.000 0.567 297 G N -0.624 108.191 108.800 0.026 0.000 2.514 297 G HA2 0.000 3.962 3.960 0.002 0.000 0.265 297 G HA3 0.000 3.962 3.960 0.002 0.000 0.265 297 G C 0.291 175.205 174.900 0.023 0.000 1.150 297 G CA 1.254 46.366 45.100 0.021 0.000 0.959 297 G HN 2.045 nan 8.290 nan 0.000 0.556 298 D N 1.881 122.285 120.400 0.006 0.000 2.688 298 D HA 0.388 5.029 4.640 0.002 0.000 0.228 298 D C 2.180 178.484 176.300 0.007 0.000 1.116 298 D CA 1.076 55.081 54.000 0.007 0.000 1.023 298 D CB -0.401 40.396 40.800 -0.005 0.000 1.100 298 D HN 0.602 nan 8.370 nan 0.000 0.487 299 T N -1.284 113.279 114.554 0.015 0.000 2.777 299 T HA -0.216 4.135 4.350 0.002 0.000 0.266 299 T C 1.515 176.232 174.700 0.029 0.000 1.040 299 T CA 1.154 63.264 62.100 0.017 0.000 1.141 299 T CB -0.128 68.761 68.868 0.035 0.000 0.868 299 T HN 0.298 nan 8.240 nan 0.000 0.444 300 D N 1.498 121.917 120.400 0.031 0.000 2.144 300 D HA -0.117 4.524 4.640 0.002 0.000 0.199 300 D C 1.881 178.198 176.300 0.029 0.000 0.984 300 D CA 1.645 55.666 54.000 0.036 0.000 0.834 300 D CB -1.138 39.681 40.800 0.031 0.000 0.955 300 D HN 0.440 nan 8.370 nan 0.000 0.465 301 T N 0.523 115.087 114.554 0.017 0.000 2.937 301 T HA 0.139 4.490 4.350 0.002 0.000 0.260 301 T C 2.237 176.944 174.700 0.012 0.000 1.051 301 T CA 0.371 62.476 62.100 0.009 0.000 1.141 301 T CB -0.062 68.804 68.868 -0.003 0.000 0.879 301 T HN 0.144 nan 8.240 nan 0.000 0.459 302 I N 1.464 122.041 120.570 0.012 0.000 2.252 302 I HA -0.120 4.052 4.170 0.002 0.000 0.245 302 I C 2.859 178.994 176.117 0.030 0.000 1.102 302 I CA 0.979 62.288 61.300 0.016 0.000 1.385 302 I CB -0.346 37.656 38.000 0.002 0.000 1.064 302 I HN 0.188 nan 8.210 nan 0.000 0.414 303 A N -0.322 122.519 122.820 0.034 0.000 1.898 303 A HA -0.207 4.114 4.320 0.002 0.000 0.216 303 A C 2.415 180.035 177.584 0.061 0.000 1.181 303 A CA 2.251 54.321 52.037 0.054 0.000 0.620 303 A CB -1.017 18.020 19.000 0.060 0.000 0.819 303 A HN 0.347 nan 8.150 nan 0.000 0.442 304 T N -0.738 113.845 114.554 0.049 0.000 2.833 304 T HA -0.120 4.231 4.350 0.002 0.000 0.269 304 T C 1.876 176.596 174.700 0.033 0.000 1.054 304 T CA 1.840 63.967 62.100 0.044 0.000 1.135 304 T CB -0.372 68.516 68.868 0.033 0.000 0.869 304 T HN 0.448 nan 8.240 nan 0.000 0.466 305 M N 0.094 119.711 119.600 0.028 0.000 2.160 305 M HA 0.132 4.613 4.480 0.002 0.000 0.264 305 M C 2.821 179.134 176.300 0.022 0.000 1.073 305 M CA 1.300 56.611 55.300 0.018 0.000 1.142 305 M CB -0.411 32.200 32.600 0.019 0.000 1.358 305 M HN 0.297 nan 8.290 nan 0.000 0.422 306 A N 0.806 123.655 122.820 0.048 0.000 1.908 306 A HA -0.095 4.226 4.320 0.002 0.000 0.218 306 A C 2.314 179.940 177.584 0.070 0.000 1.181 306 A CA 2.073 54.155 52.037 0.075 0.000 0.627 306 A CB -1.542 17.526 19.000 0.113 0.000 0.818 306 A HN 0.563 nan 8.150 nan 0.000 0.445 307 G N -0.815 108.033 108.800 0.080 0.000 2.408 307 G HA2 0.070 4.032 3.960 0.002 0.000 0.217 307 G HA3 0.070 4.032 3.960 0.002 0.000 0.217 307 G C 1.716 176.651 174.900 0.059 0.000 1.150 307 G CA 1.304 46.463 45.100 0.099 0.000 0.776 307 G HN 0.781 nan 8.290 nan 0.000 0.542 308 A N 0.968 123.800 122.820 0.020 0.000 1.883 308 A HA -0.009 4.312 4.320 0.002 0.000 0.217 308 A C 2.392 179.936 177.584 -0.066 0.000 1.186 308 A CA 1.431 53.461 52.037 -0.012 0.000 0.624 308 A CB -0.382 18.606 19.000 -0.021 0.000 0.822 308 A HN 0.377 nan 8.150 nan 0.000 0.444 309 I N -0.337 120.148 120.570 -0.143 0.000 2.202 309 I HA -0.245 3.926 4.170 0.002 0.000 0.242 309 I C 2.990 178.824 176.117 -0.471 0.000 1.091 309 I CA 1.084 62.167 61.300 -0.361 0.000 1.368 309 I CB -0.434 37.224 38.000 -0.570 0.000 1.058 309 I HN 0.339 nan 8.210 nan 0.000 0.410 310 A N 1.089 123.743 122.820 -0.277 0.000 1.902 310 A HA -0.138 4.183 4.320 0.002 0.000 0.217 310 A C 2.455 180.179 177.584 0.233 0.000 1.181 310 A CA 1.957 54.070 52.037 0.126 0.000 0.623 310 A CB -1.544 17.735 19.000 0.465 0.000 0.818 310 A HN 0.472 nan 8.150 nan 0.000 0.443 311 G N -0.454 108.435 108.800 0.147 0.000 2.469 311 G HA2 -0.060 3.901 3.960 0.002 0.000 0.219 311 G HA3 -0.060 3.901 3.960 0.002 0.000 0.219 311 G C 1.735 176.699 174.900 0.107 0.000 1.150 311 G CA 1.604 46.790 45.100 0.143 0.000 0.763 311 G HN 0.852 nan 8.290 nan 0.000 0.561 312 A N -0.527 122.317 122.820 0.040 0.000 1.930 312 A HA 0.038 4.359 4.320 0.002 0.000 0.217 312 A C 2.224 179.840 177.584 0.054 0.000 1.175 312 A CA 1.627 53.683 52.037 0.032 0.000 0.627 312 A CB -0.521 18.468 19.000 -0.019 0.000 0.815 312 A HN 0.456 nan 8.150 nan 0.000 0.443 313 Y N -1.413 118.805 120.300 -0.135 0.000 2.243 313 Y HA -0.103 4.448 4.550 0.002 0.000 0.293 313 Y C 1.796 177.582 175.900 -0.190 0.000 1.124 313 Y CA 1.662 59.639 58.100 -0.204 0.000 1.159 313 Y CB -0.074 38.163 38.460 -0.373 0.000 1.008 313 Y HN 0.366 nan 8.280 nan 0.000 0.527 314 Y N -0.381 120.013 120.300 0.157 0.000 2.497 314 Y HA 0.383 4.934 4.550 0.002 0.000 0.265 314 Y C 1.477 177.391 175.900 0.024 0.000 1.111 314 Y CA 0.164 58.305 58.100 0.070 0.000 1.288 314 Y CB -0.183 38.369 38.460 0.154 0.000 1.082 314 Y HN 0.130 nan 8.280 nan 0.000 0.536 315 G N 0.137 109.037 108.800 0.167 0.000 2.782 315 G HA2 -0.257 3.705 3.960 0.002 0.000 0.228 315 G HA3 -0.257 3.705 3.960 0.002 0.000 0.228 315 G C 0.615 175.578 174.900 0.104 0.000 1.372 315 G CA -0.107 45.057 45.100 0.107 0.000 0.862 315 G HN -0.030 nan 8.290 nan 0.000 0.547 316 M N -0.027 119.616 119.600 0.073 0.000 2.446 316 M HA -0.038 4.443 4.480 0.002 0.000 0.263 316 M C 2.249 178.569 176.300 0.032 0.000 1.066 316 M CA 1.937 57.270 55.300 0.055 0.000 1.087 316 M CB -1.260 31.367 32.600 0.046 0.000 1.406 316 M HN 0.708 nan 8.290 nan 0.000 0.459 317 E N 0.489 120.709 120.200 0.034 0.000 2.160 317 E HA -0.185 4.167 4.350 0.002 0.000 0.195 317 E C 1.566 178.160 176.600 -0.010 0.000 0.991 317 E CA 1.129 57.537 56.400 0.013 0.000 0.810 317 E CB -0.087 29.627 29.700 0.023 0.000 0.742 317 E HN 0.600 nan 8.360 nan 0.000 0.466 318 Q N -0.356 119.446 119.800 0.004 0.000 2.247 318 Q HA 0.159 4.500 4.340 0.002 0.000 0.211 318 Q C -0.555 175.394 176.000 -0.087 0.000 0.861 318 Q CA -0.143 55.622 55.803 -0.063 0.000 0.949 318 Q CB 1.412 30.088 28.738 -0.103 0.000 1.115 318 Q HN 0.050 nan 8.270 nan 0.000 0.507 319 V N 4.140 124.032 119.914 -0.038 0.000 2.415 319 V HA 0.126 4.247 4.120 0.002 0.000 0.267 319 V C -2.152 173.872 176.094 -0.117 0.000 1.042 319 V CA -1.295 60.977 62.300 -0.046 0.000 1.000 319 V CB 0.263 32.101 31.823 0.026 0.000 1.015 319 V HN 0.080 nan 8.190 nan 0.000 0.478 320 P HA 0.202 nan 4.420 nan 0.000 0.271 320 P C 0.735 177.943 177.300 -0.153 0.000 1.226 320 P CA -0.147 62.753 63.100 -0.333 0.000 0.765 320 P CB 0.793 31.964 31.700 -0.882 0.000 0.835 321 E N 1.428 121.564 120.200 -0.108 0.000 2.085 321 E HA -0.190 4.161 4.350 0.002 0.000 0.194 321 E C 1.817 178.382 176.600 -0.059 0.000 0.994 321 E CA 1.913 58.271 56.400 -0.071 0.000 0.801 321 E CB -0.189 29.480 29.700 -0.052 0.000 0.743 321 E HN 0.556 nan 8.360 nan 0.000 0.453 322 S N 0.200 115.902 115.700 0.003 0.000 2.382 322 S HA -0.178 4.293 4.470 0.002 0.000 0.228 322 S C 1.654 176.356 174.600 0.169 0.000 1.027 322 S CA 0.804 59.050 58.200 0.077 0.000 0.991 322 S CB -0.559 62.732 63.200 0.151 0.000 0.823 322 S HN 0.301 nan 8.310 nan 0.000 0.469 323 W N 2.115 123.357 121.300 -0.098 0.000 2.378 323 W HA 0.126 4.787 4.660 0.001 0.000 0.313 323 W C 2.940 179.374 176.519 -0.143 0.000 1.197 323 W CA 0.325 57.611 57.345 -0.097 0.000 1.304 323 W CB -1.345 28.084 29.460 -0.050 0.000 1.148 323 W HN 0.434 nan 8.180 nan 0.000 0.494 324 Q N 0.314 120.170 119.800 0.093 0.000 2.061 324 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 324 Q C 1.975 177.705 176.000 -0.450 0.000 0.984 324 Q CA 1.930 57.684 55.803 -0.081 0.000 0.846 324 Q CB -0.414 28.285 28.738 -0.065 0.000 0.902 324 Q HN 0.375 nan 8.270 nan 0.000 0.421 325 Q N -0.578 118.861 119.800 -0.602 0.000 2.500 325 Q HA -0.030 4.311 4.340 0.002 0.000 0.213 325 Q C 1.602 177.317 176.000 -0.475 0.000 0.974 325 Q CA 0.693 55.902 55.803 -0.991 0.000 0.918 325 Q CB 0.244 28.655 28.738 -0.546 0.000 0.980 325 Q HN 0.199 nan 8.270 nan 0.000 0.505 326 S N -0.513 115.038 115.700 -0.249 0.000 2.558 326 S HA 0.034 4.505 4.470 0.002 0.000 0.217 326 S C 0.331 174.873 174.600 -0.098 0.000 0.975 326 S CA -0.210 57.906 58.200 -0.141 0.000 0.912 326 S CB 0.295 63.418 63.200 -0.129 0.000 0.776 326 S HN 0.326 nan 8.310 nan 0.000 0.526 327 C N 2.852 122.128 119.300 -0.040 0.000 2.369 327 C HA 0.343 4.804 4.460 0.002 0.000 0.358 327 C C 0.628 175.729 174.990 0.185 0.000 1.274 327 C CA -1.358 57.699 59.018 0.066 0.000 1.935 327 C CB 0.018 27.832 27.740 0.123 0.000 2.431 327 C HN 0.496 nan 8.230 nan 0.000 0.545 328 E N 1.422 121.693 120.200 0.119 0.000 2.493 328 E HA 0.277 4.628 4.350 0.002 0.000 0.255 328 E C 1.180 177.969 176.600 0.315 0.000 0.999 328 E CA 1.068 57.568 56.400 0.168 0.000 0.934 328 E CB 0.092 29.854 29.700 0.103 0.000 0.940 328 E HN 1.095 nan 8.360 nan 0.000 0.473 329 G N 4.541 113.484 108.800 0.239 0.000 2.176 329 G HA2 -0.333 3.629 3.960 0.002 0.000 0.252 329 G HA3 -0.333 3.629 3.960 0.002 0.000 0.252 329 G C 0.273 175.223 174.900 0.084 0.000 1.024 329 G CA 0.399 45.590 45.100 0.152 0.000 0.755 329 G HN 0.731 nan 8.290 nan 0.000 0.507 330 F N -0.382 119.613 119.950 0.075 0.000 2.216 330 F HA 0.161 4.690 4.527 0.002 0.000 0.300 330 F C 1.894 177.725 175.800 0.051 0.000 1.085 330 F CA 1.641 59.677 58.000 0.060 0.000 1.326 330 F CB -0.271 38.764 39.000 0.058 0.000 1.027 330 F HN 0.337 nan 8.300 nan 0.000 0.497 331 E N 0.558 120.192 120.200 -0.944 0.000 2.107 331 E HA -0.147 4.205 4.350 0.002 0.000 0.191 331 E C 1.920 178.377 176.600 -0.238 0.000 0.982 331 E CA 1.334 57.354 56.400 -0.634 0.000 0.809 331 E CB -0.145 29.150 29.700 -0.675 0.000 0.756 331 E HN 0.504 nan 8.360 nan 0.000 0.459 332 E N 0.278 120.376 120.200 -0.169 0.000 2.077 332 E HA -0.126 4.225 4.350 0.002 0.000 0.193 332 E C 2.105 178.689 176.600 -0.026 0.000 0.989 332 E CA 1.463 57.824 56.400 -0.066 0.000 0.800 332 E CB -0.354 29.329 29.700 -0.029 0.000 0.746 332 E HN 0.078 nan 8.360 nan 0.000 0.452 333 T N 0.590 115.136 114.554 -0.014 0.000 2.665 333 T HA -0.218 4.133 4.350 0.002 0.000 0.268 333 T C 1.582 176.308 174.700 0.043 0.000 1.035 333 T CA 1.791 63.905 62.100 0.022 0.000 1.151 333 T CB -0.450 68.449 68.868 0.051 0.000 0.862 333 T HN 0.214 nan 8.240 nan 0.000 0.438 334 D N 0.259 120.682 120.400 0.038 0.000 2.117 334 D HA -0.077 4.565 4.640 0.002 0.000 0.197 334 D C 2.058 178.386 176.300 0.046 0.000 0.987 334 D CA 0.623 54.657 54.000 0.057 0.000 0.829 334 D CB -0.136 40.695 40.800 0.052 0.000 0.961 334 D HN 0.150 nan 8.370 nan 0.000 0.460 335 V N 0.432 120.356 119.914 0.017 0.000 2.343 335 V HA -0.215 3.906 4.120 0.002 0.000 0.247 335 V C 2.523 178.647 176.094 0.050 0.000 1.051 335 V CA 1.204 63.517 62.300 0.022 0.000 1.036 335 V CB -0.472 31.351 31.823 -0.001 0.000 0.654 335 V HN 0.329 nan 8.190 nan 0.000 0.451 336 L N -0.005 121.250 121.223 0.053 0.000 2.083 336 L HA -0.151 4.190 4.340 0.002 0.000 0.209 336 L C 2.696 179.642 176.870 0.126 0.000 1.083 336 L CA 1.478 56.364 54.840 0.077 0.000 0.752 336 L CB -0.731 41.364 42.059 0.062 0.000 0.899 336 L HN 0.367 nan 8.230 nan 0.000 0.433 337 A N -0.501 122.399 122.820 0.134 0.000 1.898 337 A HA -0.226 4.095 4.320 0.002 0.000 0.216 337 A C 2.218 179.964 177.584 0.270 0.000 1.181 337 A CA 1.349 53.515 52.037 0.214 0.000 0.620 337 A CB -0.405 18.705 19.000 0.183 0.000 0.819 337 A HN 0.455 nan 8.150 nan 0.000 0.442 338 Q N -0.266 119.629 119.800 0.158 0.000 2.124 338 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 338 Q C 2.418 178.498 176.000 0.133 0.000 0.977 338 Q CA 1.701 57.570 55.803 0.111 0.000 0.850 338 Q CB -0.219 28.549 28.738 0.050 0.000 0.901 338 Q HN 0.639 nan 8.270 nan 0.000 0.429 339 S N 0.953 116.727 115.700 0.122 0.000 2.368 339 S HA -0.088 4.383 4.470 0.002 0.000 0.225 339 S C 1.949 176.641 174.600 0.153 0.000 1.030 339 S CA 0.835 59.094 58.200 0.098 0.000 0.999 339 S CB -0.165 63.080 63.200 0.074 0.000 0.844 339 S HN 0.262 nan 8.310 nan 0.000 0.459 340 L N 0.649 122.039 121.223 0.277 0.000 2.046 340 L HA -0.154 4.187 4.340 0.002 0.000 0.208 340 L C 2.617 179.770 176.870 0.471 0.000 1.077 340 L CA 1.448 56.560 54.840 0.453 0.000 0.747 340 L CB -0.621 41.717 42.059 0.464 0.000 0.896 340 L HN 0.460 nan 8.230 nan 0.000 0.432 341 H N 0.427 119.640 119.070 0.238 0.000 2.353 341 H HA -0.189 4.368 4.556 0.002 0.000 0.300 341 H C 2.460 177.722 175.328 -0.109 0.000 1.090 341 H CA 1.913 57.837 56.048 -0.206 0.000 1.327 341 H CB 0.252 29.712 29.762 -0.504 0.000 1.383 341 H HN 0.218 nan 8.280 nan 0.000 0.508 342 R N 0.220 120.729 120.500 0.014 0.000 2.066 342 R HA -0.080 4.261 4.340 0.002 0.000 0.232 342 R C 2.426 178.638 176.300 -0.146 0.000 1.131 342 R CA 1.429 57.495 56.100 -0.056 0.000 0.955 342 R CB -0.103 30.187 30.300 -0.016 0.000 0.851 342 R HN 0.118 nan 8.270 nan 0.000 0.432 343 V N 0.196 119.995 119.914 -0.191 0.000 2.358 343 V HA -0.165 3.956 4.120 0.002 0.000 0.246 343 V C 1.582 177.315 176.094 -0.601 0.000 1.047 343 V CA 1.670 63.697 62.300 -0.455 0.000 1.035 343 V CB -0.374 31.037 31.823 -0.687 0.000 0.658 343 V HN 0.269 nan 8.190 nan 0.000 0.452 344 F N -1.459 118.437 119.950 -0.090 0.000 2.694 344 F HA 0.213 4.742 4.527 0.002 0.000 0.292 344 F C 2.203 177.919 175.800 -0.140 0.000 1.121 344 F CA 0.330 58.261 58.000 -0.115 0.000 1.352 344 F CB 0.124 39.061 39.000 -0.106 0.000 1.107 344 F HN 0.079 nan 8.300 nan 0.000 0.597 345 Q N 0.379 120.110 119.800 -0.116 0.000 2.511 345 Q HA 0.163 4.504 4.340 0.002 0.000 0.236 345 Q C 0.137 175.921 176.000 -0.361 0.000 0.893 345 Q CA 0.433 56.047 55.803 -0.315 0.000 0.947 345 Q CB 0.266 28.539 28.738 -0.776 0.000 1.110 345 Q HN 0.254 nan 8.270 nan 0.000 0.591 346 E N 0.354 120.322 120.200 -0.388 0.000 2.398 346 E HA 0.255 4.606 4.350 0.002 0.000 0.263 346 E C -0.566 175.959 176.600 -0.125 0.000 1.046 346 E CA 0.009 56.280 56.400 -0.216 0.000 0.908 346 E CB 1.108 30.728 29.700 -0.133 0.000 0.963 346 E HN 0.143 nan 8.360 nan 0.000 0.431 347 S N 0.000 115.652 115.700 -0.079 0.000 2.498 347 S HA 0.000 4.471 4.470 0.002 0.000 0.327 347 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 347 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517