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 2rhr_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMATQDSE VALVTGATSG IGLEIARRLG KEGLRVFVCA RGEEGLRTTL DATA SEQUENCE KELREAGVEA DGRTCDVRSV PEIEALVAAV VERYGPVDVL VNNAGRLGGG DATA SEQUENCE ATAELADELW LDVVETNLTG VFRVTKQVLK AGGMLERGTG RIVNIASTGG DATA SEQUENCE KQGVVHAAPY SASKHGVVGF TKALGLELAR TGITVNAVCP GFVETPMAAS DATA SEQUENCE VREHXXXXXX XXTEEAFDRI TARVPIGRYV QPSEVAEMVA YLIGPGAAAV DATA SEQUENCE TAQALNVCGG LGNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.913 174.900 0.021 0.000 0.946 -2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 -1 S N -0.230 115.507 115.700 0.061 0.000 2.456 -1 S HA 0.504 4.974 4.470 -0.000 0.000 0.316 -1 S C 0.162 174.899 174.600 0.229 0.000 1.089 -1 S CA -0.614 57.673 58.200 0.144 0.000 1.101 -1 S CB 0.802 64.120 63.200 0.197 0.000 0.995 -1 S HN 0.558 nan 8.310 nan 0.000 0.468 0 H N 1.463 120.532 119.070 -0.002 0.000 2.387 0 H HA -0.160 4.396 4.556 -0.000 0.000 0.315 0 H C 0.346 175.672 175.328 -0.003 0.000 0.955 0 H CA 0.989 57.036 56.048 -0.002 0.000 1.046 0 H CB -1.693 28.071 29.762 0.002 0.000 1.615 0 H HN 0.752 nan 8.280 nan 0.000 0.346 1 M N -0.218 119.417 119.600 0.059 0.000 2.441 1 M HA 0.204 4.684 4.480 -0.000 0.000 0.244 1 M C 1.420 177.731 176.300 0.020 0.000 1.122 1 M CA 0.396 55.718 55.300 0.036 0.000 1.041 1 M CB 0.588 33.196 32.600 0.014 0.000 1.438 1 M HN 0.571 nan 8.290 nan 0.000 0.484 2 A N 1.724 124.551 122.820 0.012 0.000 2.540 2 A HA 0.328 4.648 4.320 -0.000 0.000 0.239 2 A C 0.668 178.259 177.584 0.011 0.000 1.061 2 A CA 0.532 52.564 52.037 -0.008 0.000 0.758 2 A CB -0.184 18.799 19.000 -0.027 0.000 0.991 2 A HN 0.497 nan 8.150 nan 0.000 0.502 3 T N -0.594 113.960 114.554 0.001 0.000 2.696 3 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 3 T C 0.452 175.162 174.700 0.017 0.000 1.095 3 T CA -0.532 61.579 62.100 0.017 0.000 1.026 3 T CB 0.895 69.772 68.868 0.015 0.000 1.390 3 T HN 0.529 nan 8.240 nan 0.000 0.513 4 Q N -0.130 119.690 119.800 0.033 0.000 2.541 4 Q HA 0.000 4.340 4.340 -0.000 0.000 0.215 4 Q C 0.365 176.379 176.000 0.023 0.000 0.977 4 Q CA 0.835 56.663 55.803 0.042 0.000 0.934 4 Q CB -0.096 28.671 28.738 0.049 0.000 0.988 4 Q HN 0.535 nan 8.270 nan 0.000 0.521 5 D N -0.185 120.221 120.400 0.009 0.000 2.379 5 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 5 D C 0.067 176.360 176.300 -0.012 0.000 1.065 5 D CA 0.198 54.199 54.000 0.001 0.000 0.848 5 D CB 0.427 41.228 40.800 0.001 0.000 0.949 5 D HN -0.059 nan 8.370 nan 0.000 0.509 6 S N 1.113 116.799 115.700 -0.024 0.000 2.579 6 S HA 0.067 4.537 4.470 -0.000 0.000 0.275 6 S C 0.517 175.082 174.600 -0.058 0.000 1.345 6 S CA -0.316 57.857 58.200 -0.045 0.000 1.031 6 S CB 1.111 64.272 63.200 -0.065 0.000 0.892 6 S HN 0.079 nan 8.310 nan 0.000 0.529 7 E N 0.886 121.051 120.200 -0.059 0.000 2.392 7 E HA 0.156 4.506 4.350 -0.000 0.000 0.264 7 E C -0.790 175.757 176.600 -0.087 0.000 1.024 7 E CA -0.185 56.181 56.400 -0.056 0.000 0.903 7 E CB 0.578 30.250 29.700 -0.045 0.000 0.963 7 E HN 0.216 nan 8.360 nan 0.000 0.432 8 V N 2.160 122.036 119.914 -0.064 0.000 2.394 8 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 8 V C 0.109 176.191 176.094 -0.021 0.000 1.031 8 V CA -0.456 61.803 62.300 -0.067 0.000 0.881 8 V CB 1.184 33.010 31.823 0.004 0.000 0.982 8 V HN 0.750 nan 8.190 nan 0.000 0.451 9 A N 5.110 127.924 122.820 -0.009 0.000 2.337 9 A HA 0.943 5.263 4.320 -0.000 0.000 0.331 9 A C -1.202 176.441 177.584 0.098 0.000 1.137 9 A CA -0.615 51.439 52.037 0.027 0.000 0.807 9 A CB 1.541 20.546 19.000 0.007 0.000 1.250 9 A HN 0.803 nan 8.150 nan 0.000 0.468 10 L N 2.145 123.421 121.223 0.088 0.000 2.406 10 L HA 0.674 5.014 4.340 -0.000 0.000 0.272 10 L C -1.426 175.500 176.870 0.092 0.000 0.980 10 L CA -0.272 54.646 54.840 0.129 0.000 0.831 10 L CB 1.890 43.999 42.059 0.084 0.000 1.253 10 L HN 0.392 nan 8.230 nan 0.000 0.406 11 V N 3.528 123.505 119.914 0.105 0.000 2.407 11 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 11 V C 0.285 176.419 176.094 0.068 0.000 1.018 11 V CA -0.347 61.993 62.300 0.067 0.000 0.842 11 V CB 1.727 33.579 31.823 0.049 0.000 0.996 11 V HN 0.861 nan 8.190 nan 0.000 0.426 12 T N 0.710 115.295 114.554 0.052 0.000 2.913 12 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 12 T C 1.042 175.762 174.700 0.033 0.000 1.008 12 T CA 0.339 62.466 62.100 0.045 0.000 1.067 12 T CB 1.403 70.289 68.868 0.030 0.000 0.996 12 T HN 1.949 nan 8.240 nan 0.000 0.513 13 G N 0.995 109.813 108.800 0.029 0.000 2.323 13 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.292 13 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.292 13 G C 0.574 175.487 174.900 0.021 0.000 1.040 13 G CA -0.016 45.097 45.100 0.023 0.000 0.942 13 G HN 1.581 nan 8.290 nan 0.000 0.506 14 A N -0.217 122.615 122.820 0.020 0.000 2.411 14 A HA 0.566 4.886 4.320 -0.000 0.000 0.251 14 A C 1.897 179.484 177.584 0.006 0.000 1.317 14 A CA 1.464 53.510 52.037 0.014 0.000 0.904 14 A CB -0.140 18.870 19.000 0.015 0.000 0.993 14 A HN 1.343 nan 8.150 nan 0.000 0.504 15 T N -3.568 110.990 114.554 0.006 0.000 3.145 15 T HA 0.431 4.781 4.350 -0.000 0.000 0.255 15 T C 0.297 175.001 174.700 0.006 0.000 1.039 15 T CA 0.374 62.475 62.100 0.002 0.000 0.928 15 T CB -0.179 68.689 68.868 -0.001 0.000 1.029 15 T HN 0.327 nan 8.240 nan 0.000 0.554 16 S N -1.381 114.326 115.700 0.011 0.000 2.578 16 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 16 S C 0.857 175.470 174.600 0.022 0.000 1.145 16 S CA 0.177 58.387 58.200 0.016 0.000 0.835 16 S CB 0.919 64.129 63.200 0.017 0.000 1.104 16 S HN 0.946 nan 8.310 nan 0.000 0.458 17 G N 3.205 112.021 108.800 0.027 0.000 2.700 17 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.350 17 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.350 17 G C 1.079 175.998 174.900 0.031 0.000 1.250 17 G CA 1.197 46.318 45.100 0.035 0.000 0.978 17 G HN 1.015 nan 8.290 nan 0.000 0.551 18 I N 1.510 122.099 120.570 0.032 0.000 2.127 18 I HA -0.094 4.076 4.170 -0.000 0.000 0.241 18 I C 3.215 179.345 176.117 0.022 0.000 1.075 18 I CA 1.839 63.155 61.300 0.027 0.000 1.334 18 I CB -0.965 37.050 38.000 0.025 0.000 1.040 18 I HN 0.572 nan 8.210 nan 0.000 0.405 19 G N 1.252 110.065 108.800 0.022 0.000 2.476 19 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 19 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 19 G C 1.666 176.575 174.900 0.016 0.000 1.164 19 G CA 1.052 46.163 45.100 0.019 0.000 0.768 19 G HN 0.288 nan 8.290 nan 0.000 0.560 20 L N 0.583 121.815 121.223 0.014 0.000 2.017 20 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 20 L C 2.547 179.422 176.870 0.008 0.000 1.073 20 L CA 2.568 57.413 54.840 0.009 0.000 0.745 20 L CB -0.676 41.387 42.059 0.008 0.000 0.894 20 L HN 0.239 nan 8.230 nan 0.000 0.432 21 E N -0.125 120.082 120.200 0.013 0.000 2.153 21 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 21 E C 2.078 178.684 176.600 0.010 0.000 0.988 21 E CA 1.655 58.063 56.400 0.013 0.000 0.811 21 E CB -0.348 29.363 29.700 0.019 0.000 0.746 21 E HN 0.662 nan 8.360 nan 0.000 0.466 22 I N -0.283 120.294 120.570 0.012 0.000 2.233 22 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 22 I C 2.264 178.384 176.117 0.006 0.000 1.093 22 I CA 0.915 62.222 61.300 0.011 0.000 1.380 22 I CB -0.329 37.680 38.000 0.014 0.000 1.067 22 I HN 0.141 nan 8.210 nan 0.000 0.413 23 A N 0.676 123.500 122.820 0.007 0.000 1.933 23 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 23 A C 2.430 180.010 177.584 -0.007 0.000 1.175 23 A CA 1.626 53.665 52.037 0.003 0.000 0.628 23 A CB -0.630 18.372 19.000 0.003 0.000 0.814 23 A HN 0.324 nan 8.150 nan 0.000 0.444 24 R N -0.833 119.664 120.500 -0.007 0.000 2.070 24 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 24 R C 2.417 178.708 176.300 -0.015 0.000 1.137 24 R CA 1.857 57.949 56.100 -0.012 0.000 0.945 24 R CB -0.233 30.063 30.300 -0.007 0.000 0.845 24 R HN 0.391 nan 8.270 nan 0.000 0.430 25 R N 0.409 120.905 120.500 -0.007 0.000 2.096 25 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 25 R C 1.981 178.274 176.300 -0.012 0.000 1.127 25 R CA 1.222 57.319 56.100 -0.006 0.000 0.968 25 R CB -0.629 29.673 30.300 0.004 0.000 0.861 25 R HN 0.217 nan 8.270 nan 0.000 0.440 26 L N -0.349 120.867 121.223 -0.012 0.000 2.156 26 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 26 L C 2.150 179.000 176.870 -0.033 0.000 1.095 26 L CA 2.029 56.858 54.840 -0.019 0.000 0.770 26 L CB -1.094 40.957 42.059 -0.014 0.000 0.914 26 L HN 0.401 nan 8.230 nan 0.000 0.439 27 G N -0.949 107.830 108.800 -0.035 0.000 2.408 27 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 27 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 27 G C 1.626 176.492 174.900 -0.058 0.000 1.150 27 G CA 0.310 45.379 45.100 -0.050 0.000 0.776 27 G HN 0.342 nan 8.290 nan 0.000 0.542 28 K N 0.435 120.806 120.400 -0.048 0.000 2.362 28 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 28 K C 1.535 178.110 176.600 -0.041 0.000 1.046 28 K CA 0.589 56.846 56.287 -0.050 0.000 0.952 28 K CB 0.136 32.613 32.500 -0.037 0.000 0.753 28 K HN 0.193 nan 8.250 nan 0.000 0.466 29 E N 0.037 120.217 120.200 -0.035 0.000 2.476 29 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 29 E C 0.843 177.421 176.600 -0.036 0.000 1.064 29 E CA 0.224 56.607 56.400 -0.029 0.000 0.866 29 E CB 0.415 30.101 29.700 -0.023 0.000 0.952 29 E HN 0.475 nan 8.360 nan 0.000 0.492 30 G N 1.121 109.893 108.800 -0.047 0.000 2.137 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 30 G C -0.111 174.750 174.900 -0.065 0.000 1.002 30 G CA 0.045 45.114 45.100 -0.051 0.000 0.702 30 G HN 0.153 nan 8.290 nan 0.000 0.515 31 L N 0.078 121.257 121.223 -0.074 0.000 2.322 31 L HA 0.600 4.940 4.340 -0.000 0.000 0.279 31 L C 1.098 177.876 176.870 -0.153 0.000 1.036 31 L CA -0.752 54.029 54.840 -0.099 0.000 0.807 31 L CB 1.209 43.224 42.059 -0.074 0.000 1.226 31 L HN 0.165 nan 8.230 nan 0.000 0.433 32 R N 2.042 122.385 120.500 -0.262 0.000 2.242 32 R HA 0.370 4.710 4.340 -0.000 0.000 0.334 32 R C -1.043 175.027 176.300 -0.383 0.000 1.071 32 R CA -0.462 55.336 56.100 -0.503 0.000 0.922 32 R CB 0.498 30.194 30.300 -1.007 0.000 1.023 32 R HN 0.300 nan 8.270 nan 0.000 0.458 33 V N 5.038 124.852 119.914 -0.167 0.000 2.407 33 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 33 V C -0.395 175.816 176.094 0.194 0.000 1.037 33 V CA -0.473 61.836 62.300 0.014 0.000 0.900 33 V CB 0.809 32.634 31.823 0.002 0.000 0.983 33 V HN 0.507 nan 8.190 nan 0.000 0.459 34 F N 6.084 126.120 119.950 0.143 0.000 2.426 34 F HA 0.702 5.229 4.527 0.000 0.000 0.348 34 F C 0.030 175.881 175.800 0.085 0.000 1.124 34 F CA -0.563 57.546 58.000 0.182 0.000 1.008 34 F CB 1.616 40.744 39.000 0.214 0.000 1.139 34 F HN 0.425 nan 8.300 nan 0.000 0.452 35 V N 3.231 123.094 119.914 -0.085 0.000 3.096 35 V HA 0.870 4.990 4.120 -0.000 0.000 0.319 35 V C -0.509 175.602 176.094 0.028 0.000 1.103 35 V CA -0.937 61.370 62.300 0.012 0.000 1.016 35 V CB 1.199 32.997 31.823 -0.040 0.000 1.090 35 V HN 1.098 nan 8.190 nan 0.000 0.449 36 C N 0.843 120.179 119.300 0.059 0.000 3.288 36 C HA 1.072 5.532 4.460 -0.000 0.000 0.318 36 C C -0.256 174.755 174.990 0.035 0.000 1.356 36 C CA 0.230 59.287 59.018 0.064 0.000 1.359 36 C CB 0.832 28.642 27.740 0.117 0.000 1.688 36 C HN 2.755 nan 8.230 nan 0.000 0.467 37 A N 1.794 124.631 122.820 0.029 0.000 2.490 37 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 37 A C 0.029 177.624 177.584 0.017 0.000 1.047 37 A CA -0.471 51.578 52.037 0.019 0.000 0.632 37 A CB 0.334 19.340 19.000 0.011 0.000 1.323 37 A HN 0.958 nan 8.150 nan 0.000 0.448 38 R N 0.203 120.711 120.500 0.014 0.000 2.066 38 R HA 0.156 4.496 4.340 -0.000 0.000 0.224 38 R C 1.342 177.647 176.300 0.009 0.000 1.122 38 R CA 0.841 56.948 56.100 0.012 0.000 0.974 38 R CB -0.152 30.155 30.300 0.011 0.000 0.871 38 R HN 0.888 nan 8.270 nan 0.000 0.435 39 G N 1.240 110.044 108.800 0.007 0.000 2.335 39 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.268 39 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.268 39 G C 0.265 175.165 174.900 0.001 0.000 1.228 39 G CA -0.169 44.934 45.100 0.004 0.000 0.968 39 G HN 0.306 nan 8.290 nan 0.000 0.459 40 E N 1.603 121.803 120.200 0.000 0.000 2.153 40 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 40 E C 1.911 178.507 176.600 -0.006 0.000 0.988 40 E CA 1.176 57.574 56.400 -0.003 0.000 0.811 40 E CB 0.142 29.841 29.700 -0.001 0.000 0.746 40 E HN 0.812 nan 8.360 nan 0.000 0.466 41 E N -0.558 119.639 120.200 -0.004 0.000 2.028 41 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 41 E C 2.049 178.644 176.600 -0.007 0.000 0.988 41 E CA 1.141 57.538 56.400 -0.005 0.000 0.799 41 E CB -0.312 29.386 29.700 -0.003 0.000 0.755 41 E HN 0.315 nan 8.360 nan 0.000 0.447 42 G N 1.350 110.147 108.800 -0.005 0.000 2.448 42 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 42 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 42 G C 1.497 176.390 174.900 -0.011 0.000 1.127 42 G CA 0.873 45.970 45.100 -0.005 0.000 0.766 42 G HN 0.299 nan 8.290 nan 0.000 0.552 43 L N 1.586 122.801 121.223 -0.014 0.000 2.005 43 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 43 L C 2.920 179.770 176.870 -0.033 0.000 1.072 43 L CA 2.483 57.307 54.840 -0.026 0.000 0.744 43 L CB -0.636 41.407 42.059 -0.027 0.000 0.895 43 L HN 0.371 nan 8.230 nan 0.000 0.433 44 R N -0.693 119.791 120.500 -0.027 0.000 2.115 44 R HA -0.089 4.250 4.340 -0.000 0.000 0.230 44 R C 1.976 178.263 176.300 -0.022 0.000 1.111 44 R CA 1.726 57.810 56.100 -0.027 0.000 0.976 44 R CB -2.081 28.207 30.300 -0.020 0.000 0.870 44 R HN 0.552 nan 8.270 nan 0.000 0.445 45 T N -3.036 111.508 114.554 -0.017 0.000 2.812 45 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 45 T C 1.912 176.603 174.700 -0.015 0.000 1.042 45 T CA 1.560 63.652 62.100 -0.013 0.000 1.140 45 T CB -0.765 68.098 68.868 -0.009 0.000 0.870 45 T HN 0.241 nan 8.240 nan 0.000 0.445 46 T N 2.234 116.776 114.554 -0.019 0.000 2.746 46 T HA 0.125 4.475 4.350 -0.000 0.000 0.267 46 T C 1.876 176.559 174.700 -0.028 0.000 1.039 46 T CA 1.212 63.300 62.100 -0.021 0.000 1.142 46 T CB -0.516 68.339 68.868 -0.023 0.000 0.866 46 T HN 0.300 nan 8.240 nan 0.000 0.444 47 L N 0.637 121.837 121.223 -0.038 0.000 2.083 47 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 47 L C 2.675 179.529 176.870 -0.027 0.000 1.083 47 L CA 1.312 56.125 54.840 -0.045 0.000 0.752 47 L CB -0.452 41.569 42.059 -0.062 0.000 0.899 47 L HN 0.232 nan 8.230 nan 0.000 0.433 48 K N 0.467 120.855 120.400 -0.020 0.000 2.025 48 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 48 K C 2.049 178.644 176.600 -0.007 0.000 1.049 48 K CA 1.477 57.757 56.287 -0.011 0.000 0.933 48 K CB -0.003 32.491 32.500 -0.009 0.000 0.714 48 K HN 0.227 nan 8.250 nan 0.000 0.438 49 E N 0.540 120.735 120.200 -0.010 0.000 2.085 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 49 E C 2.087 178.682 176.600 -0.009 0.000 0.994 49 E CA 1.108 57.503 56.400 -0.008 0.000 0.801 49 E CB -0.004 29.691 29.700 -0.008 0.000 0.743 49 E HN 0.326 nan 8.360 nan 0.000 0.453 50 L N 0.164 121.379 121.223 -0.013 0.000 2.093 50 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 50 L C 2.844 179.707 176.870 -0.011 0.000 1.085 50 L CA 1.050 55.881 54.840 -0.016 0.000 0.755 50 L CB -0.374 41.673 42.059 -0.020 0.000 0.904 50 L HN 0.101 nan 8.230 nan 0.000 0.435 51 R N 0.624 121.123 120.500 -0.002 0.000 2.075 51 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 51 R C 1.964 178.275 176.300 0.018 0.000 1.126 51 R CA 1.465 57.573 56.100 0.014 0.000 0.963 51 R CB -0.053 30.257 30.300 0.018 0.000 0.858 51 R HN 0.409 nan 8.270 nan 0.000 0.435 52 E N -0.428 119.779 120.200 0.011 0.000 2.338 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 52 E C 1.369 177.972 176.600 0.004 0.000 1.007 52 E CA 0.738 57.146 56.400 0.014 0.000 0.849 52 E CB 0.159 29.864 29.700 0.008 0.000 0.774 52 E HN 0.429 nan 8.360 nan 0.000 0.506 53 A N 0.287 123.100 122.820 -0.012 0.000 2.238 53 A HA 0.304 4.624 4.320 -0.000 0.000 0.210 53 A C 1.689 179.233 177.584 -0.067 0.000 1.179 53 A CA 0.688 52.707 52.037 -0.030 0.000 0.827 53 A CB 0.043 19.025 19.000 -0.029 0.000 0.856 53 A HN 0.292 nan 8.150 nan 0.000 0.488 54 G N -1.401 107.356 108.800 -0.071 0.000 2.131 54 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.223 54 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.223 54 G C 0.038 174.827 174.900 -0.185 0.000 0.990 54 G CA 0.063 45.046 45.100 -0.195 0.000 0.671 54 G HN 0.765 nan 8.290 nan 0.000 0.521 55 V N 0.647 120.512 119.914 -0.082 0.000 2.465 55 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 55 V C 0.609 176.695 176.094 -0.015 0.000 1.045 55 V CA -0.540 61.725 62.300 -0.059 0.000 0.938 55 V CB 1.760 33.557 31.823 -0.044 0.000 0.986 55 V HN 0.413 nan 8.190 nan 0.000 0.467 56 E N 4.092 124.284 120.200 -0.013 0.000 2.104 56 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 56 E C -0.251 176.385 176.600 0.059 0.000 1.127 56 E CA 0.167 56.590 56.400 0.038 0.000 0.897 56 E CB 0.431 30.137 29.700 0.009 0.000 1.043 56 E HN 0.866 nan 8.360 nan 0.000 0.410 57 A N 4.114 127.003 122.820 0.115 0.000 2.556 57 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 57 A C -1.253 176.376 177.584 0.075 0.000 1.091 57 A CA -0.813 51.298 52.037 0.125 0.000 0.704 57 A CB 1.799 20.808 19.000 0.016 0.000 1.300 57 A HN 0.580 nan 8.150 nan 0.000 0.406 58 D N -1.292 119.065 120.400 -0.071 0.000 2.583 58 D HA 0.732 5.372 4.640 -0.000 0.000 0.248 58 D C -0.287 175.499 176.300 -0.855 0.000 1.209 58 D CA 0.604 54.384 54.000 -0.368 0.000 0.848 58 D CB 2.351 42.936 40.800 -0.358 0.000 1.431 58 D HN 1.056 nan 8.370 nan 0.000 0.436 59 G N 0.206 108.532 108.800 -0.790 0.000 2.682 59 G HA2 0.699 4.659 3.960 -0.000 0.000 0.290 59 G HA3 0.699 4.659 3.960 -0.000 0.000 0.290 59 G C -1.532 173.158 174.900 -0.350 0.000 1.425 59 G CA -0.649 44.019 45.100 -0.721 0.000 0.807 59 G HN 0.457 nan 8.290 nan 0.000 0.482 60 R N -0.563 119.882 120.500 -0.092 0.000 2.629 60 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 60 R C -0.367 175.970 176.300 0.062 0.000 1.051 60 R CA -0.399 55.742 56.100 0.069 0.000 0.895 60 R CB 1.640 32.096 30.300 0.259 0.000 1.246 60 R HN 0.879 nan 8.270 nan 0.000 0.459 61 T N -0.784 113.796 114.554 0.042 0.000 2.899 61 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 61 T C -0.005 174.722 174.700 0.045 0.000 1.033 61 T CA -0.453 61.667 62.100 0.033 0.000 1.084 61 T CB 1.047 69.927 68.868 0.019 0.000 0.979 61 T HN 0.604 nan 8.240 nan 0.000 0.532 62 C N 2.402 121.724 119.300 0.037 0.000 3.199 62 C HA 0.446 4.906 4.460 -0.000 0.000 0.392 62 C C -1.793 173.210 174.990 0.022 0.000 1.050 62 C CA -0.767 58.271 59.018 0.033 0.000 1.222 62 C CB 1.161 28.929 27.740 0.047 0.000 1.595 62 C HN 1.080 nan 8.230 nan 0.000 0.560 63 D N 2.754 123.162 120.400 0.014 0.000 2.329 63 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 63 D C 1.274 177.576 176.300 0.003 0.000 1.088 63 D CA -0.090 53.915 54.000 0.009 0.000 0.835 63 D CB 2.032 42.837 40.800 0.008 0.000 1.078 63 D HN 0.698 nan 8.370 nan 0.000 0.495 64 V N 2.764 122.678 119.914 0.000 0.000 3.026 64 V HA -0.069 4.051 4.120 -0.000 0.000 0.265 64 V C 1.681 177.768 176.094 -0.012 0.000 1.121 64 V CA 1.011 63.305 62.300 -0.010 0.000 1.142 64 V CB -0.629 31.186 31.823 -0.013 0.000 0.730 64 V HN 0.395 nan 8.190 nan 0.000 0.503 65 R N 0.778 121.275 120.500 -0.005 0.000 2.313 65 R HA 0.233 4.573 4.340 -0.000 0.000 0.199 65 R C 0.952 177.254 176.300 0.002 0.000 0.958 65 R CA 0.657 56.756 56.100 -0.001 0.000 1.047 65 R CB 0.150 30.452 30.300 0.002 0.000 0.955 65 R HN 0.529 nan 8.270 nan 0.000 0.481 66 S N -0.103 115.596 115.700 -0.001 0.000 2.530 66 S HA 0.192 4.662 4.470 -0.000 0.000 0.322 66 S C 1.147 175.742 174.600 -0.009 0.000 1.085 66 S CA -0.764 57.435 58.200 -0.001 0.000 1.096 66 S CB 1.618 64.819 63.200 0.001 0.000 0.988 66 S HN -0.083 nan 8.310 nan 0.000 0.466 67 V N 7.175 127.084 119.914 -0.008 0.000 2.295 67 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 67 V C -0.539 175.542 176.094 -0.022 0.000 1.049 67 V CA 1.813 64.101 62.300 -0.020 0.000 1.024 67 V CB -1.304 30.513 31.823 -0.010 0.000 0.648 67 V HN 0.747 nan 8.190 nan 0.000 0.447 68 P HA -0.162 nan 4.420 nan 0.000 0.217 68 P C 1.444 178.736 177.300 -0.013 0.000 1.150 68 P CA 1.436 64.529 63.100 -0.012 0.000 0.832 68 P CB 0.070 31.767 31.700 -0.006 0.000 0.787 69 E N -0.235 119.960 120.200 -0.009 0.000 2.106 69 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 69 E C 2.258 178.852 176.600 -0.010 0.000 0.984 69 E CA 0.739 57.137 56.400 -0.004 0.000 0.806 69 E CB -0.411 29.291 29.700 0.003 0.000 0.750 69 E HN 0.272 nan 8.360 nan 0.000 0.458 70 I N 1.086 121.644 120.570 -0.020 0.000 2.286 70 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 70 I C 2.557 178.647 176.117 -0.044 0.000 1.115 70 I CA 1.077 62.357 61.300 -0.032 0.000 1.392 70 I CB -0.151 37.818 38.000 -0.051 0.000 1.065 70 I HN 0.128 nan 8.210 nan 0.000 0.418 71 E N 1.183 121.358 120.200 -0.043 0.000 2.072 71 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 71 E C 2.300 178.871 176.600 -0.048 0.000 0.985 71 E CA 1.206 57.578 56.400 -0.048 0.000 0.801 71 E CB -0.021 29.656 29.700 -0.039 0.000 0.750 71 E HN 0.467 nan 8.360 nan 0.000 0.452 72 A N 0.838 123.637 122.820 -0.034 0.000 1.972 72 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 72 A C 2.079 179.636 177.584 -0.045 0.000 1.169 72 A CA 1.116 53.134 52.037 -0.032 0.000 0.635 72 A CB -0.525 18.468 19.000 -0.013 0.000 0.810 72 A HN 0.379 nan 8.150 nan 0.000 0.446 73 L N -0.078 121.123 121.223 -0.038 0.000 2.005 73 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 73 L C 2.305 179.079 176.870 -0.159 0.000 1.072 73 L CA 2.055 56.867 54.840 -0.047 0.000 0.744 73 L CB -0.638 41.424 42.059 0.005 0.000 0.895 73 L HN 0.121 nan 8.230 nan 0.000 0.433 74 V N 0.402 120.240 119.914 -0.127 0.000 2.490 74 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 74 V C 2.793 178.782 176.094 -0.175 0.000 1.061 74 V CA 1.477 63.685 62.300 -0.154 0.000 1.064 74 V CB -1.458 30.305 31.823 -0.102 0.000 0.670 74 V HN 0.622 nan 8.190 nan 0.000 0.461 75 A N -0.021 122.716 122.820 -0.138 0.000 1.929 75 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 75 A C 2.433 179.918 177.584 -0.166 0.000 1.176 75 A CA 1.715 53.679 52.037 -0.121 0.000 0.628 75 A CB -0.618 18.335 19.000 -0.079 0.000 0.816 75 A HN 0.533 nan 8.150 nan 0.000 0.444 76 A N -0.548 122.147 122.820 -0.209 0.000 1.877 76 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 76 A C 2.349 179.633 177.584 -0.500 0.000 1.186 76 A CA 1.843 53.730 52.037 -0.249 0.000 0.620 76 A CB -1.151 17.766 19.000 -0.138 0.000 0.822 76 A HN 0.879 nan 8.150 nan 0.000 0.443 77 V N -0.223 119.175 119.914 -0.861 0.000 2.358 77 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 77 V C 2.352 178.253 176.094 -0.323 0.000 1.047 77 V CA 2.428 64.178 62.300 -0.916 0.000 1.035 77 V CB -0.417 30.904 31.823 -0.836 0.000 0.658 77 V HN 0.303 nan 8.190 nan 0.000 0.452 78 V N 0.428 120.206 119.914 -0.227 0.000 2.490 78 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 78 V C 2.567 178.610 176.094 -0.084 0.000 1.061 78 V CA 2.310 64.546 62.300 -0.107 0.000 1.064 78 V CB -0.715 31.055 31.823 -0.089 0.000 0.670 78 V HN 0.717 nan 8.190 nan 0.000 0.461 79 E N 0.822 120.950 120.200 -0.119 0.000 2.046 79 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 79 E C 2.254 178.801 176.600 -0.089 0.000 0.982 79 E CA 1.403 57.752 56.400 -0.085 0.000 0.800 79 E CB -0.279 29.372 29.700 -0.082 0.000 0.756 79 E HN 0.391 nan 8.360 nan 0.000 0.449 80 R N -1.113 119.296 120.500 -0.151 0.000 2.066 80 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 80 R C 1.520 177.672 176.300 -0.246 0.000 1.131 80 R CA 1.809 57.767 56.100 -0.237 0.000 0.955 80 R CB -0.609 29.499 30.300 -0.320 0.000 0.851 80 R HN 0.305 nan 8.270 nan 0.000 0.432 81 Y N -2.048 118.271 120.300 0.032 0.000 2.594 81 Y HA 0.530 5.080 4.550 -0.000 0.000 0.283 81 Y C 1.061 176.962 175.900 0.002 0.000 1.140 81 Y CA 0.443 58.563 58.100 0.033 0.000 1.261 81 Y CB 0.290 38.786 38.460 0.060 0.000 1.358 81 Y HN 0.289 nan 8.280 nan 0.000 0.513 82 G N -0.273 108.611 108.800 0.139 0.000 2.359 82 G HA2 0.063 4.023 3.960 -0.000 0.000 0.303 82 G HA3 0.063 4.023 3.960 -0.000 0.000 0.303 82 G C -2.983 171.938 174.900 0.035 0.000 1.293 82 G CA -1.169 43.968 45.100 0.063 0.000 0.964 82 G HN -0.141 nan 8.290 nan 0.000 0.531 83 P HA 0.272 nan 4.420 nan 0.000 0.266 83 P C 0.354 177.655 177.300 0.002 0.000 1.186 83 P CA 0.126 63.224 63.100 -0.004 0.000 0.767 83 P CB 0.664 32.361 31.700 -0.006 0.000 0.820 84 V N 3.401 123.310 119.914 -0.009 0.000 2.614 84 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 84 V C 1.378 177.468 176.094 -0.007 0.000 1.049 84 V CA 0.583 62.881 62.300 -0.004 0.000 1.038 84 V CB 0.616 32.432 31.823 -0.010 0.000 0.980 84 V HN 0.595 nan 8.190 nan 0.000 0.481 85 D N 2.342 122.738 120.400 -0.008 0.000 2.463 85 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 85 D C -0.029 176.262 176.300 -0.015 0.000 1.013 85 D CA 0.872 54.863 54.000 -0.015 0.000 0.910 85 D CB 1.382 42.170 40.800 -0.021 0.000 1.080 85 D HN 0.356 nan 8.370 nan 0.000 0.498 86 V N 2.133 122.041 119.914 -0.010 0.000 2.531 86 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 86 V C -0.927 175.171 176.094 0.007 0.000 1.034 86 V CA -0.840 61.456 62.300 -0.007 0.000 0.865 86 V CB 2.597 34.413 31.823 -0.013 0.000 0.995 86 V HN -0.020 nan 8.190 nan 0.000 0.424 87 L N 6.562 127.790 121.223 0.008 0.000 2.349 87 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 87 L C -0.847 176.036 176.870 0.022 0.000 0.996 87 L CA -0.095 54.756 54.840 0.019 0.000 0.825 87 L CB 1.911 43.980 42.059 0.018 0.000 1.243 87 L HN 0.423 nan 8.230 nan 0.000 0.412 88 V N 4.884 124.814 119.914 0.027 0.000 2.326 88 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 88 V C -0.210 175.900 176.094 0.027 0.000 1.015 88 V CA -0.571 61.744 62.300 0.025 0.000 0.823 88 V CB 1.198 33.035 31.823 0.022 0.000 1.009 88 V HN 0.793 nan 8.190 nan 0.000 0.436 89 N N 3.745 122.461 118.700 0.027 0.000 2.439 89 N HA 0.175 4.915 4.740 -0.000 0.000 0.243 89 N C 0.806 176.325 175.510 0.015 0.000 1.088 89 N CA -0.198 52.864 53.050 0.021 0.000 0.940 89 N CB 0.436 38.937 38.487 0.023 0.000 1.180 89 N HN 0.666 nan 8.380 nan 0.000 0.505 90 N N 1.830 120.540 118.700 0.016 0.000 2.332 90 N HA 0.135 4.875 4.740 -0.000 0.000 0.190 90 N C -0.188 175.332 175.510 0.016 0.000 1.117 90 N CA -0.207 52.852 53.050 0.016 0.000 0.883 90 N CB 0.452 38.951 38.487 0.020 0.000 1.089 90 N HN 0.485 nan 8.380 nan 0.000 0.480 91 A N 0.095 122.923 122.820 0.014 0.000 2.566 91 A HA 0.504 4.824 4.320 -0.000 0.000 0.245 91 A C 0.577 178.169 177.584 0.012 0.000 1.056 91 A CA 0.810 52.856 52.037 0.014 0.000 0.757 91 A CB -0.687 18.319 19.000 0.010 0.000 0.979 91 A HN 0.404 nan 8.150 nan 0.000 0.508 92 G N 2.029 110.844 108.800 0.025 0.000 2.632 92 G HA2 0.604 4.564 3.960 -0.000 0.000 0.292 92 G HA3 0.604 4.564 3.960 -0.000 0.000 0.292 92 G C -0.832 174.104 174.900 0.060 0.000 1.465 92 G CA -0.570 44.554 45.100 0.039 0.000 0.824 92 G HN 1.201 nan 8.290 nan 0.000 0.509 93 R N -0.518 120.029 120.500 0.077 0.000 2.950 93 R HA 0.871 5.211 4.340 -0.000 0.000 0.253 93 R C -1.028 175.332 176.300 0.099 0.000 1.168 93 R CA -1.039 55.100 56.100 0.065 0.000 1.014 93 R CB 1.334 31.654 30.300 0.034 0.000 1.228 93 R HN 0.383 nan 8.270 nan 0.000 0.487 94 L N -0.154 121.077 121.223 0.014 0.000 2.334 94 L HA 0.724 5.064 4.340 -0.000 0.000 0.272 94 L C -0.135 176.732 176.870 -0.005 0.000 1.020 94 L CA -0.851 53.949 54.840 -0.066 0.000 0.812 94 L CB 2.177 44.147 42.059 -0.149 0.000 1.264 94 L HN 0.972 nan 8.230 nan 0.000 0.439 95 G N 0.469 109.272 108.800 0.006 0.000 2.740 95 G HA2 0.671 4.631 3.960 -0.000 0.000 0.296 95 G HA3 0.671 4.631 3.960 -0.000 0.000 0.296 95 G C -1.032 173.902 174.900 0.056 0.000 1.439 95 G CA -0.193 44.933 45.100 0.044 0.000 1.066 95 G HN 0.866 nan 8.290 nan 0.000 0.527 96 G N -0.944 107.890 108.800 0.057 0.000 2.682 96 G HA2 1.030 4.990 3.960 -0.000 0.000 0.303 96 G HA3 1.030 4.990 3.960 -0.000 0.000 0.303 96 G C -0.005 174.918 174.900 0.038 0.000 1.341 96 G CA 0.252 45.393 45.100 0.069 0.000 0.784 96 G HN 2.248 nan 8.290 nan 0.000 0.497 97 G N -1.819 106.975 108.800 -0.009 0.000 2.525 97 G HA2 0.456 4.416 3.960 -0.000 0.000 0.685 97 G HA3 0.456 4.416 3.960 -0.000 0.000 0.685 97 G C 0.142 174.921 174.900 -0.201 0.000 1.290 97 G CA 0.237 45.242 45.100 -0.159 0.000 0.915 97 G HN 2.218 nan 8.290 nan 0.000 0.548 98 A N 0.150 122.794 122.820 -0.292 0.000 2.491 98 A HA 0.578 4.898 4.320 -0.000 0.000 0.261 98 A C 1.761 179.359 177.584 0.024 0.000 1.101 98 A CA 1.423 53.396 52.037 -0.107 0.000 0.772 98 A CB -0.138 18.809 19.000 -0.088 0.000 1.043 98 A HN 1.712 nan 8.150 nan 0.000 0.501 99 T N 3.069 117.683 114.554 0.100 0.000 2.649 99 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 99 T C 2.136 176.861 174.700 0.040 0.000 1.036 99 T CA 2.448 64.604 62.100 0.093 0.000 1.157 99 T CB -0.305 68.622 68.868 0.099 0.000 0.861 99 T HN 0.963 nan 8.240 nan 0.000 0.445 100 A N 1.029 123.865 122.820 0.027 0.000 2.067 100 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 100 A C 2.075 179.659 177.584 -0.001 0.000 1.158 100 A CA 1.057 53.096 52.037 0.003 0.000 0.661 100 A CB -0.147 18.856 19.000 0.006 0.000 0.801 100 A HN 0.406 nan 8.150 nan 0.000 0.452 101 E N -1.058 119.144 120.200 0.004 0.000 2.481 101 E HA 0.177 4.527 4.350 -0.000 0.000 0.198 101 E C -0.015 176.591 176.600 0.010 0.000 1.027 101 E CA -0.300 56.100 56.400 -0.001 0.000 0.900 101 E CB 0.011 29.703 29.700 -0.014 0.000 0.993 101 E HN 0.563 nan 8.360 nan 0.000 0.482 102 L N 2.023 123.263 121.223 0.028 0.000 2.462 102 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 102 L C 0.153 177.060 176.870 0.062 0.000 1.166 102 L CA -0.186 54.691 54.840 0.061 0.000 0.880 102 L CB 0.540 42.670 42.059 0.117 0.000 1.142 102 L HN -0.048 nan 8.230 nan 0.000 0.473 103 A N 3.639 126.499 122.820 0.067 0.000 2.511 103 A HA -0.019 4.301 4.320 -0.000 0.000 0.242 103 A C 0.948 178.591 177.584 0.098 0.000 1.069 103 A CA 0.180 52.255 52.037 0.063 0.000 0.763 103 A CB 0.206 19.239 19.000 0.056 0.000 1.001 103 A HN 0.966 nan 8.150 nan 0.000 0.498 104 D N 1.081 121.523 120.400 0.070 0.000 2.133 104 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 104 D C 1.575 177.963 176.300 0.147 0.000 0.997 104 D CA 1.986 56.038 54.000 0.087 0.000 0.840 104 D CB 0.212 41.035 40.800 0.038 0.000 0.947 104 D HN 0.612 nan 8.370 nan 0.000 0.452 105 E N -0.132 120.130 120.200 0.103 0.000 2.058 105 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 105 E C 2.131 178.796 176.600 0.109 0.000 0.997 105 E CA 0.441 56.898 56.400 0.095 0.000 0.801 105 E CB -0.584 29.153 29.700 0.061 0.000 0.746 105 E HN 0.339 nan 8.360 nan 0.000 0.450 106 L N 0.824 122.116 121.223 0.115 0.000 2.017 106 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 106 L C 2.234 179.185 176.870 0.135 0.000 1.073 106 L CA 1.842 56.745 54.840 0.105 0.000 0.745 106 L CB -0.822 41.297 42.059 0.101 0.000 0.894 106 L HN 0.325 nan 8.230 nan 0.000 0.432 107 W N 0.291 121.606 121.300 0.024 0.000 2.317 107 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 107 W C 2.213 178.746 176.519 0.023 0.000 1.227 107 W CA 2.239 59.600 57.345 0.027 0.000 1.269 107 W CB -0.618 28.854 29.460 0.020 0.000 1.155 107 W HN 0.219 nan 8.180 nan 0.000 0.484 108 L N 0.468 121.853 121.223 0.271 0.000 2.042 108 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 108 L C 2.325 179.198 176.870 0.006 0.000 1.076 108 L CA 2.175 57.104 54.840 0.149 0.000 0.749 108 L CB -1.144 41.014 42.059 0.165 0.000 0.893 108 L HN -0.051 nan 8.230 nan 0.000 0.432 109 D N -0.563 119.845 120.400 0.013 0.000 2.117 109 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 109 D C 2.151 178.420 176.300 -0.051 0.000 0.982 109 D CA 0.817 54.812 54.000 -0.009 0.000 0.828 109 D CB 0.206 41.014 40.800 0.013 0.000 0.967 109 D HN -0.013 nan 8.370 nan 0.000 0.464 110 V N -0.259 119.601 119.914 -0.090 0.000 2.261 110 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 110 V C 2.548 178.530 176.094 -0.186 0.000 1.047 110 V CA 1.305 63.534 62.300 -0.119 0.000 1.015 110 V CB -0.417 31.319 31.823 -0.146 0.000 0.642 110 V HN 0.145 nan 8.190 nan 0.000 0.446 111 V N -0.138 119.588 119.914 -0.313 0.000 2.343 111 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 111 V C 2.450 178.455 176.094 -0.148 0.000 1.051 111 V CA 2.329 64.451 62.300 -0.296 0.000 1.036 111 V CB -0.577 31.006 31.823 -0.400 0.000 0.654 111 V HN 0.680 nan 8.190 nan 0.000 0.451 112 E N -0.300 119.843 120.200 -0.096 0.000 2.110 112 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 112 E C 2.142 178.716 176.600 -0.043 0.000 0.988 112 E CA 1.798 58.170 56.400 -0.045 0.000 0.804 112 E CB -0.015 29.677 29.700 -0.015 0.000 0.745 112 E HN 0.645 nan 8.360 nan 0.000 0.458 113 T N 0.703 115.228 114.554 -0.050 0.000 2.735 113 T HA -0.054 4.296 4.350 -0.000 0.000 0.256 113 T C 1.556 176.226 174.700 -0.049 0.000 1.042 113 T CA 1.138 63.216 62.100 -0.037 0.000 1.147 113 T CB -0.264 68.591 68.868 -0.022 0.000 0.865 113 T HN 0.147 nan 8.240 nan 0.000 0.421 114 N N 1.055 119.715 118.700 -0.067 0.000 2.142 114 N HA 0.021 4.761 4.740 -0.000 0.000 0.186 114 N C 1.574 177.020 175.510 -0.106 0.000 1.023 114 N CA 0.669 53.669 53.050 -0.083 0.000 0.852 114 N CB -0.356 38.065 38.487 -0.109 0.000 0.998 114 N HN 0.190 nan 8.380 nan 0.000 0.424 115 L N -0.112 121.039 121.223 -0.120 0.000 2.356 115 L HA 0.196 4.536 4.340 -0.000 0.000 0.193 115 L C 1.773 178.564 176.870 -0.132 0.000 1.087 115 L CA 1.452 56.214 54.840 -0.130 0.000 0.817 115 L CB -0.984 40.998 42.059 -0.128 0.000 1.035 115 L HN -0.044 nan 8.230 nan 0.000 0.482 116 T N -0.167 114.337 114.554 -0.084 0.000 2.915 116 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 116 T C 1.636 176.333 174.700 -0.005 0.000 1.071 116 T CA 1.021 63.111 62.100 -0.016 0.000 1.132 116 T CB -0.696 68.179 68.868 0.012 0.000 0.878 116 T HN 0.567 nan 8.240 nan 0.000 0.479 117 G N 1.178 109.949 108.800 -0.048 0.000 2.418 117 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 117 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 117 G C 1.668 176.515 174.900 -0.090 0.000 1.158 117 G CA 0.741 45.808 45.100 -0.055 0.000 0.771 117 G HN 0.433 nan 8.290 nan 0.000 0.545 118 V N 0.607 120.449 119.914 -0.121 0.000 2.332 118 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 118 V C 2.344 178.284 176.094 -0.256 0.000 1.055 118 V CA 1.910 64.119 62.300 -0.153 0.000 1.038 118 V CB -0.638 31.085 31.823 -0.166 0.000 0.651 118 V HN 0.414 nan 8.190 nan 0.000 0.450 119 F N 1.449 121.077 119.950 -0.536 0.000 2.113 119 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 119 F C 2.518 178.213 175.800 -0.175 0.000 1.103 119 F CA 1.707 59.380 58.000 -0.545 0.000 1.248 119 F CB -0.408 38.289 39.000 -0.504 0.000 0.999 119 F HN -0.053 nan 8.300 nan 0.000 0.475 120 R N -0.094 120.123 120.500 -0.472 0.000 2.075 120 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 120 R C 2.170 178.279 176.300 -0.318 0.000 1.126 120 R CA 1.641 57.454 56.100 -0.478 0.000 0.963 120 R CB -0.681 29.505 30.300 -0.190 0.000 0.858 120 R HN 0.276 nan 8.270 nan 0.000 0.435 121 V N 0.197 119.994 119.914 -0.194 0.000 2.379 121 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 121 V C 2.069 178.099 176.094 -0.106 0.000 1.044 121 V CA 2.044 64.273 62.300 -0.118 0.000 1.036 121 V CB -0.479 31.307 31.823 -0.062 0.000 0.664 121 V HN 0.382 nan 8.190 nan 0.000 0.453 122 T N 0.023 114.523 114.554 -0.089 0.000 2.746 122 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 122 T C 1.939 176.610 174.700 -0.050 0.000 1.039 122 T CA 1.992 64.092 62.100 -0.001 0.000 1.142 122 T CB -0.216 68.762 68.868 0.184 0.000 0.866 122 T HN 0.500 nan 8.240 nan 0.000 0.444 123 K N 0.621 120.910 120.400 -0.186 0.000 2.057 123 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 123 K C 2.437 178.958 176.600 -0.133 0.000 1.049 123 K CA 1.126 57.296 56.287 -0.196 0.000 0.931 123 K CB -0.024 32.198 32.500 -0.463 0.000 0.714 123 K HN 0.127 nan 8.250 nan 0.000 0.440 124 Q N 0.262 119.975 119.800 -0.146 0.000 2.119 124 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 124 Q C 2.259 178.217 176.000 -0.070 0.000 0.972 124 Q CA 1.256 56.999 55.803 -0.101 0.000 0.847 124 Q CB -0.187 28.490 28.738 -0.101 0.000 0.903 124 Q HN 0.228 nan 8.270 nan 0.000 0.433 125 V N 1.264 121.141 119.914 -0.061 0.000 2.427 125 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 125 V C 2.418 178.494 176.094 -0.031 0.000 1.051 125 V CA 1.221 63.496 62.300 -0.041 0.000 1.048 125 V CB -0.555 31.253 31.823 -0.026 0.000 0.666 125 V HN 0.259 nan 8.190 nan 0.000 0.456 126 L N -0.835 120.373 121.223 -0.026 0.000 2.046 126 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 126 L C 2.630 179.489 176.870 -0.020 0.000 1.077 126 L CA 1.567 56.398 54.840 -0.015 0.000 0.747 126 L CB -0.507 41.551 42.059 -0.003 0.000 0.896 126 L HN 0.283 nan 8.230 nan 0.000 0.432 127 K N -0.384 119.999 120.400 -0.029 0.000 2.102 127 K HA 0.126 4.446 4.320 -0.000 0.000 0.208 127 K C 2.131 178.713 176.600 -0.029 0.000 1.027 127 K CA 1.099 57.371 56.287 -0.026 0.000 0.958 127 K CB -0.334 32.149 32.500 -0.029 0.000 0.819 127 K HN 0.131 nan 8.250 nan 0.000 0.453 128 A N 1.156 123.953 122.820 -0.039 0.000 1.970 128 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 128 A C 2.228 179.786 177.584 -0.044 0.000 1.170 128 A CA 1.697 53.709 52.037 -0.042 0.000 0.645 128 A CB -0.895 18.074 19.000 -0.051 0.000 0.816 128 A HN 0.421 nan 8.150 nan 0.000 0.447 129 G N -1.371 107.401 108.800 -0.046 0.000 2.625 129 G HA2 0.271 4.231 3.960 -0.000 0.000 0.214 129 G HA3 0.271 4.231 3.960 -0.000 0.000 0.214 129 G C 1.274 176.156 174.900 -0.031 0.000 1.132 129 G CA 0.648 45.721 45.100 -0.044 0.000 0.782 129 G HN 1.634 nan 8.290 nan 0.000 0.538 130 G N -0.268 108.516 108.800 -0.026 0.000 2.155 130 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.257 130 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.257 130 G C 1.076 175.967 174.900 -0.015 0.000 0.983 130 G CA 0.899 45.988 45.100 -0.019 0.000 0.676 130 G HN 0.464 nan 8.290 nan 0.000 0.528 131 M N -0.564 119.026 119.600 -0.016 0.000 2.132 131 M HA 0.178 4.658 4.480 -0.000 0.000 0.263 131 M C 2.518 178.811 176.300 -0.013 0.000 1.065 131 M CA 1.743 57.035 55.300 -0.014 0.000 1.122 131 M CB -0.145 32.447 32.600 -0.013 0.000 1.365 131 M HN 0.400 nan 8.290 nan 0.000 0.411 132 L N -0.071 121.145 121.223 -0.011 0.000 1.994 132 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 132 L C 2.445 179.310 176.870 -0.009 0.000 1.071 132 L CA 1.808 56.643 54.840 -0.009 0.000 0.745 132 L CB -0.629 41.427 42.059 -0.006 0.000 0.892 132 L HN 0.423 nan 8.230 nan 0.000 0.431 133 E N -0.056 120.139 120.200 -0.009 0.000 2.160 133 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 133 E C 2.306 178.901 176.600 -0.008 0.000 0.991 133 E CA 1.125 57.520 56.400 -0.008 0.000 0.810 133 E CB 0.069 29.765 29.700 -0.008 0.000 0.742 133 E HN 0.279 nan 8.360 nan 0.000 0.466 134 R N -0.824 119.670 120.500 -0.010 0.000 2.090 134 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 134 R C 1.408 177.701 176.300 -0.011 0.000 1.110 134 R CA 1.212 57.306 56.100 -0.010 0.000 0.973 134 R CB -0.028 30.266 30.300 -0.010 0.000 0.869 134 R HN 0.330 nan 8.270 nan 0.000 0.440 135 G N 0.177 108.970 108.800 -0.012 0.000 2.159 135 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 135 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 135 G C 0.110 175.000 174.900 -0.016 0.000 0.977 135 G CA 0.709 45.801 45.100 -0.013 0.000 0.652 135 G HN 0.611 nan 8.290 nan 0.000 0.531 136 T N -2.691 111.853 114.554 -0.017 0.000 2.883 136 T HA 0.995 5.345 4.350 -0.000 0.000 0.296 136 T C 0.161 174.849 174.700 -0.021 0.000 1.117 136 T CA 0.165 62.253 62.100 -0.021 0.000 1.006 136 T CB 2.659 71.515 68.868 -0.020 0.000 1.191 136 T HN 2.198 nan 8.240 nan 0.000 0.508 137 G N 0.552 109.336 108.800 -0.026 0.000 2.361 137 G HA2 0.459 4.419 3.960 -0.000 0.000 0.305 137 G HA3 0.459 4.419 3.960 -0.000 0.000 0.305 137 G C -2.158 172.723 174.900 -0.031 0.000 1.367 137 G CA -1.118 43.967 45.100 -0.026 0.000 0.951 137 G HN 0.734 nan 8.290 nan 0.000 0.615 138 R N -0.554 119.929 120.500 -0.028 0.000 2.574 138 R HA 0.626 4.966 4.340 -0.000 0.000 0.288 138 R C -1.104 175.185 176.300 -0.018 0.000 1.004 138 R CA -0.696 55.385 56.100 -0.033 0.000 0.895 138 R CB 1.838 32.113 30.300 -0.043 0.000 1.191 138 R HN 0.536 nan 8.270 nan 0.000 0.444 139 I N 2.473 123.034 120.570 -0.015 0.000 2.447 139 I HA 0.376 4.545 4.170 -0.000 0.000 0.287 139 I C -0.551 175.569 176.117 0.006 0.000 1.023 139 I CA -0.990 60.313 61.300 0.006 0.000 1.083 139 I CB 2.352 40.363 38.000 0.019 0.000 1.245 139 I HN 0.082 nan 8.210 nan 0.000 0.434 140 V N 5.831 125.753 119.914 0.013 0.000 2.483 140 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 140 V C -0.460 175.650 176.094 0.026 0.000 1.027 140 V CA -0.793 61.514 62.300 0.012 0.000 0.855 140 V CB 1.781 33.605 31.823 0.002 0.000 0.995 140 V HN 0.622 nan 8.190 nan 0.000 0.424 141 N N 4.724 123.444 118.700 0.033 0.000 2.421 141 N HA 0.476 5.216 4.740 -0.000 0.000 0.285 141 N C -0.756 174.760 175.510 0.010 0.000 1.027 141 N CA -0.583 52.489 53.050 0.037 0.000 0.918 141 N CB 2.284 40.815 38.487 0.073 0.000 1.152 141 N HN 0.402 nan 8.380 nan 0.000 0.485 142 I N 2.071 122.643 120.570 0.003 0.000 2.291 142 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 142 I C 1.143 177.242 176.117 -0.031 0.000 1.064 142 I CA -0.290 61.004 61.300 -0.010 0.000 1.269 142 I CB -0.185 37.815 38.000 -0.000 0.000 1.418 142 I HN 0.503 nan 8.210 nan 0.000 0.485 143 A N 5.210 127.997 122.820 -0.055 0.000 3.750 143 A HA 0.753 5.073 4.320 -0.000 0.000 0.188 143 A C 0.527 178.043 177.584 -0.113 0.000 1.870 143 A CA 0.159 52.136 52.037 -0.101 0.000 1.748 143 A CB 0.520 19.449 19.000 -0.119 0.000 1.266 143 A HN 0.619 nan 8.150 nan 0.000 0.382 144 S N -4.647 110.968 115.700 -0.142 0.000 2.707 144 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 144 S C 0.413 174.920 174.600 -0.155 0.000 1.031 144 S CA 0.294 58.422 58.200 -0.120 0.000 0.866 144 S CB 0.065 63.219 63.200 -0.075 0.000 1.114 144 S HN 0.590 nan 8.310 nan 0.000 0.465 145 T N 1.814 116.284 114.554 -0.140 0.000 2.881 145 T HA 0.056 4.406 4.350 -0.000 0.000 0.270 145 T C 1.727 176.356 174.700 -0.118 0.000 1.068 145 T CA 1.530 63.540 62.100 -0.150 0.000 1.131 145 T CB -0.719 68.058 68.868 -0.152 0.000 0.871 145 T HN 0.911 nan 8.240 nan 0.000 0.479 146 G N 0.411 109.172 108.800 -0.066 0.000 2.776 146 G HA2 0.177 4.137 3.960 -0.000 0.000 0.209 146 G HA3 0.177 4.137 3.960 -0.000 0.000 0.209 146 G C 1.379 176.235 174.900 -0.073 0.000 1.145 146 G CA 0.485 45.593 45.100 0.014 0.000 0.791 146 G HN 0.553 nan 8.290 nan 0.000 0.530 147 G N 0.254 108.885 108.800 -0.281 0.000 2.603 147 G HA2 0.069 4.029 3.960 -0.000 0.000 0.214 147 G HA3 0.069 4.029 3.960 -0.000 0.000 0.214 147 G C 1.461 175.650 174.900 -1.185 0.000 1.140 147 G CA 0.181 44.945 45.100 -0.559 0.000 0.800 147 G HN 0.480 nan 8.290 nan 0.000 0.533 148 K N -1.020 119.000 120.400 -0.634 0.000 2.438 148 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 148 K C 0.355 177.013 176.600 0.096 0.000 1.081 148 K CA -0.082 55.972 56.287 -0.388 0.000 1.053 148 K CB 1.090 33.225 32.500 -0.608 0.000 0.908 148 K HN 0.162 nan 8.250 nan 0.000 0.556 149 Q N 0.126 120.007 119.800 0.135 0.000 2.397 149 Q HA 0.407 4.747 4.340 -0.000 0.000 0.275 149 Q C -0.908 175.242 176.000 0.250 0.000 1.090 149 Q CA -0.788 55.141 55.803 0.210 0.000 0.809 149 Q CB 2.202 31.002 28.738 0.104 0.000 1.362 149 Q HN 0.229 nan 8.270 nan 0.000 0.431 150 G N 0.841 109.746 108.800 0.176 0.000 2.380 150 G HA2 0.420 4.380 3.960 -0.000 0.000 0.262 150 G HA3 0.420 4.380 3.960 -0.000 0.000 0.262 150 G C -0.787 174.180 174.900 0.113 0.000 1.243 150 G CA -0.202 44.972 45.100 0.124 0.000 0.865 150 G HN 0.361 nan 8.290 nan 0.000 0.513 151 V N 3.953 123.941 119.914 0.123 0.000 2.326 151 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 151 V C 0.489 176.646 176.094 0.105 0.000 1.015 151 V CA -0.769 61.605 62.300 0.123 0.000 0.823 151 V CB 1.242 33.166 31.823 0.168 0.000 1.009 151 V HN 0.611 nan 8.190 nan 0.000 0.436 152 V N 5.149 125.094 119.914 0.052 0.000 2.752 152 V HA -0.023 4.097 4.120 -0.000 0.000 0.306 152 V C 1.254 177.386 176.094 0.063 0.000 1.099 152 V CA 0.754 63.042 62.300 -0.021 0.000 1.240 152 V CB -0.854 30.878 31.823 -0.151 0.000 0.887 152 V HN 1.130 nan 8.190 nan 0.000 0.499 153 H N 1.105 120.210 119.070 0.059 0.000 2.820 153 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 153 H C 0.681 176.056 175.328 0.079 0.000 1.187 153 H CA 0.357 56.440 56.048 0.058 0.000 1.144 153 H CB -0.710 29.070 29.762 0.030 0.000 1.354 153 H HN 0.935 nan 8.280 nan 0.000 0.395 154 A N -0.421 122.528 122.820 0.215 0.000 2.958 154 A HA 0.686 5.006 4.320 -0.000 0.000 0.214 154 A C 1.226 178.939 177.584 0.216 0.000 0.902 154 A CA 0.427 52.582 52.037 0.196 0.000 1.136 154 A CB 0.018 19.124 19.000 0.176 0.000 1.250 154 A HN 0.429 nan 8.150 nan 0.000 0.497 155 A N 2.030 124.979 122.820 0.214 0.000 1.865 155 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 155 A C 0.435 178.142 177.584 0.206 0.000 1.191 155 A CA 2.151 54.327 52.037 0.232 0.000 0.623 155 A CB -1.207 17.968 19.000 0.292 0.000 0.826 155 A HN 0.467 nan 8.150 nan 0.000 0.444 156 P HA -0.210 nan 4.420 nan 0.000 0.216 156 P C 1.490 178.669 177.300 -0.202 0.000 1.150 156 P CA 1.539 64.463 63.100 -0.293 0.000 0.837 156 P CB -0.252 31.322 31.700 -0.210 0.000 0.786 157 Y N 1.503 121.737 120.300 -0.111 0.000 2.114 157 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 157 Y C 2.684 178.563 175.900 -0.035 0.000 1.143 157 Y CA 1.993 60.048 58.100 -0.075 0.000 1.135 157 Y CB -0.926 37.520 38.460 -0.024 0.000 0.980 157 Y HN -0.119 nan 8.280 nan 0.000 0.499 158 S N 0.310 116.038 115.700 0.046 0.000 2.359 158 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 158 S C 2.269 176.888 174.600 0.032 0.000 1.035 158 S CA 1.215 59.444 58.200 0.049 0.000 1.018 158 S CB -0.945 62.327 63.200 0.121 0.000 0.876 158 S HN 0.649 nan 8.310 nan 0.000 0.448 159 A N 1.826 124.621 122.820 -0.041 0.000 1.865 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 159 A C 2.399 179.932 177.584 -0.085 0.000 1.191 159 A CA 2.374 54.378 52.037 -0.054 0.000 0.623 159 A CB -1.177 17.801 19.000 -0.035 0.000 0.826 159 A HN 0.659 nan 8.150 nan 0.000 0.444 160 S N -0.580 114.997 115.700 -0.205 0.000 2.382 160 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 160 S C 1.838 176.333 174.600 -0.175 0.000 1.027 160 S CA 1.363 59.438 58.200 -0.209 0.000 0.991 160 S CB -0.229 62.811 63.200 -0.267 0.000 0.823 160 S HN 0.435 nan 8.310 nan 0.000 0.469 161 K N 1.104 121.360 120.400 -0.240 0.000 2.103 161 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 161 K C 2.110 178.641 176.600 -0.114 0.000 1.052 161 K CA 1.279 57.419 56.287 -0.244 0.000 0.945 161 K CB -0.792 31.456 32.500 -0.419 0.000 0.722 161 K HN 0.649 nan 8.250 nan 0.000 0.443 162 H N -0.406 118.591 119.070 -0.122 0.000 2.389 162 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 162 H C 2.032 177.345 175.328 -0.025 0.000 1.081 162 H CA 1.290 57.307 56.048 -0.051 0.000 1.345 162 H CB 0.114 29.866 29.762 -0.017 0.000 1.393 162 H HN 0.309 nan 8.280 nan 0.000 0.520 163 G N 0.546 109.398 108.800 0.087 0.000 2.440 163 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 163 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 163 G C 1.904 176.845 174.900 0.068 0.000 1.154 163 G CA 1.019 46.152 45.100 0.056 0.000 0.767 163 G HN 0.223 nan 8.290 nan 0.000 0.552 164 V N 0.427 120.354 119.914 0.022 0.000 2.343 164 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 164 V C 3.033 179.187 176.094 0.100 0.000 1.051 164 V CA 1.477 63.813 62.300 0.060 0.000 1.036 164 V CB -0.381 31.432 31.823 -0.017 0.000 0.654 164 V HN 0.251 nan 8.190 nan 0.000 0.451 165 V N 0.934 120.859 119.914 0.019 0.000 2.287 165 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 165 V C 2.645 178.764 176.094 0.042 0.000 1.053 165 V CA 2.319 64.617 62.300 -0.004 0.000 1.027 165 V CB -1.436 30.336 31.823 -0.084 0.000 0.646 165 V HN 0.617 nan 8.190 nan 0.000 0.447 166 G N -1.031 107.812 108.800 0.073 0.000 2.418 166 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 166 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 166 G C 1.553 176.516 174.900 0.104 0.000 1.158 166 G CA 1.024 46.173 45.100 0.082 0.000 0.771 166 G HN 0.482 nan 8.290 nan 0.000 0.545 167 F N 2.278 122.230 119.950 0.003 0.000 2.102 167 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 167 F C 2.849 178.658 175.800 0.015 0.000 1.105 167 F CA 2.107 60.116 58.000 0.014 0.000 1.239 167 F CB -0.666 38.351 39.000 0.028 0.000 0.991 167 F HN 0.116 nan 8.300 nan 0.000 0.474 168 T N 0.855 115.420 114.554 0.018 0.000 2.665 168 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 168 T C 1.938 176.560 174.700 -0.131 0.000 1.035 168 T CA 2.047 64.099 62.100 -0.081 0.000 1.151 168 T CB -0.299 68.576 68.868 0.012 0.000 0.862 168 T HN 0.274 nan 8.240 nan 0.000 0.438 169 K N 1.070 121.425 120.400 -0.075 0.000 2.002 169 K HA 0.038 4.358 4.320 -0.000 0.000 0.209 169 K C 2.767 179.308 176.600 -0.099 0.000 1.048 169 K CA 1.190 57.439 56.287 -0.065 0.000 0.930 169 K CB -0.379 32.106 32.500 -0.025 0.000 0.714 169 K HN 0.284 nan 8.250 nan 0.000 0.438 170 A N 1.623 124.372 122.820 -0.118 0.000 1.851 170 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 170 A C 2.175 179.644 177.584 -0.191 0.000 1.195 170 A CA 1.487 53.447 52.037 -0.129 0.000 0.622 170 A CB -0.755 18.183 19.000 -0.104 0.000 0.831 170 A HN 0.241 nan 8.150 nan 0.000 0.444 171 L N 0.042 121.049 121.223 -0.360 0.000 2.046 171 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 171 L C 2.477 179.226 176.870 -0.201 0.000 1.077 171 L CA 2.289 56.920 54.840 -0.348 0.000 0.747 171 L CB -1.087 40.597 42.059 -0.625 0.000 0.896 171 L HN 0.346 nan 8.230 nan 0.000 0.432 172 G N -0.430 108.261 108.800 -0.182 0.000 2.476 172 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 172 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 172 G C 1.617 176.469 174.900 -0.080 0.000 1.164 172 G CA 1.261 46.295 45.100 -0.109 0.000 0.768 172 G HN 0.433 nan 8.290 nan 0.000 0.560 173 L N -0.005 121.172 121.223 -0.076 0.000 2.056 173 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 173 L C 2.776 179.616 176.870 -0.050 0.000 1.078 173 L CA 1.429 56.237 54.840 -0.053 0.000 0.749 173 L CB -0.408 41.624 42.059 -0.044 0.000 0.901 173 L HN 0.366 nan 8.230 nan 0.000 0.433 174 E N 0.711 120.874 120.200 -0.063 0.000 2.085 174 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 174 E C 1.917 178.492 176.600 -0.042 0.000 0.994 174 E CA 1.216 57.585 56.400 -0.050 0.000 0.801 174 E CB 0.030 29.694 29.700 -0.060 0.000 0.743 174 E HN 0.499 nan 8.360 nan 0.000 0.453 175 L N -0.183 121.009 121.223 -0.052 0.000 2.607 175 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 175 L C 2.167 179.016 176.870 -0.036 0.000 1.123 175 L CA 0.140 54.956 54.840 -0.041 0.000 0.890 175 L CB 0.167 42.199 42.059 -0.045 0.000 1.103 175 L HN 0.115 nan 8.230 nan 0.000 0.468 176 A N 0.606 123.404 122.820 -0.037 0.000 1.948 176 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 176 A C 2.333 179.902 177.584 -0.024 0.000 1.177 176 A CA 1.467 53.486 52.037 -0.031 0.000 0.636 176 A CB -0.297 18.686 19.000 -0.028 0.000 0.815 176 A HN 0.267 nan 8.150 nan 0.000 0.449 177 R N 0.057 120.545 120.500 -0.021 0.000 2.189 177 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 177 R C 1.445 177.734 176.300 -0.017 0.000 1.074 177 R CA 1.157 57.247 56.100 -0.017 0.000 0.991 177 R CB -1.187 29.104 30.300 -0.014 0.000 0.883 177 R HN 0.768 nan 8.270 nan 0.000 0.457 178 T N -3.415 111.127 114.554 -0.020 0.000 2.793 178 T HA 0.281 4.631 4.350 -0.000 0.000 0.299 178 T C 1.380 176.067 174.700 -0.021 0.000 1.038 178 T CA -0.086 62.003 62.100 -0.019 0.000 0.948 178 T CB 1.197 70.053 68.868 -0.019 0.000 1.231 178 T HN 0.123 nan 8.240 nan 0.000 0.538 179 G N -0.549 108.239 108.800 -0.021 0.000 3.141 179 G HA2 0.325 4.285 3.960 -0.000 0.000 0.218 179 G HA3 0.325 4.285 3.960 -0.000 0.000 0.218 179 G C 0.355 175.238 174.900 -0.029 0.000 1.170 179 G CA -0.424 44.662 45.100 -0.024 0.000 0.769 179 G HN 0.716 nan 8.290 nan 0.000 0.546 180 I N 2.261 122.814 120.570 -0.029 0.000 2.365 180 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 180 I C 0.472 176.565 176.117 -0.039 0.000 1.004 180 I CA -0.481 60.799 61.300 -0.032 0.000 1.311 180 I CB 1.665 39.648 38.000 -0.029 0.000 1.401 180 I HN 0.004 nan 8.210 nan 0.000 0.491 181 T N 3.064 117.592 114.554 -0.044 0.000 2.918 181 T HA 0.744 5.094 4.350 -0.000 0.000 0.286 181 T C -0.562 174.110 174.700 -0.047 0.000 1.026 181 T CA -0.742 61.329 62.100 -0.049 0.000 1.031 181 T CB 1.999 70.832 68.868 -0.058 0.000 1.046 181 T HN 0.233 nan 8.240 nan 0.000 0.479 182 V N 2.774 122.657 119.914 -0.051 0.000 2.482 182 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 182 V C -0.764 175.305 176.094 -0.041 0.000 1.026 182 V CA -0.822 61.449 62.300 -0.048 0.000 0.856 182 V CB 1.201 32.976 31.823 -0.080 0.000 1.001 182 V HN 1.051 nan 8.190 nan 0.000 0.424 183 N N 1.774 120.460 118.700 -0.025 0.000 2.571 183 N HA 0.906 5.646 4.740 -0.000 0.000 0.273 183 N C -0.905 174.602 175.510 -0.005 0.000 1.340 183 N CA -0.585 52.454 53.050 -0.018 0.000 0.789 183 N CB 2.221 40.698 38.487 -0.018 0.000 1.514 183 N HN 0.855 nan 8.380 nan 0.000 0.499 184 A N 0.306 123.120 122.820 -0.009 0.000 2.386 184 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 184 A C -1.230 176.341 177.584 -0.022 0.000 1.068 184 A CA -0.539 51.490 52.037 -0.013 0.000 0.743 184 A CB 1.023 20.010 19.000 -0.023 0.000 1.258 184 A HN 0.362 nan 8.150 nan 0.000 0.429 185 V N 0.625 120.525 119.914 -0.023 0.000 2.495 185 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 185 V C -0.562 175.501 176.094 -0.051 0.000 1.031 185 V CA -0.490 61.794 62.300 -0.026 0.000 0.871 185 V CB 1.372 33.191 31.823 -0.007 0.000 0.988 185 V HN 0.953 nan 8.190 nan 0.000 0.432 186 C N 6.840 126.098 119.300 -0.071 0.000 2.242 186 C HA 0.450 4.910 4.460 -0.000 0.000 0.317 186 C C -2.386 172.551 174.990 -0.089 0.000 1.087 186 C CA -1.406 57.553 59.018 -0.099 0.000 1.535 186 C CB 0.161 27.815 27.740 -0.144 0.000 1.893 186 C HN 0.626 nan 8.230 nan 0.000 0.426 187 P HA 0.304 nan 4.420 nan 0.000 0.275 187 P C 0.480 177.706 177.300 -0.124 0.000 1.228 187 P CA 0.569 63.624 63.100 -0.074 0.000 0.786 187 P CB 0.889 32.559 31.700 -0.049 0.000 0.927 188 G N 1.230 109.951 108.800 -0.132 0.000 2.975 188 G HA2 0.241 4.201 3.960 -0.000 0.000 0.159 188 G HA3 0.241 4.201 3.960 -0.000 0.000 0.159 188 G C -0.828 173.881 174.900 -0.319 0.000 1.525 188 G CA -0.414 44.555 45.100 -0.217 0.000 1.075 188 G HN 0.321 nan 8.290 nan 0.000 0.574 189 F N 1.080 120.897 119.950 -0.221 0.000 2.468 189 F HA 0.385 4.912 4.527 0.000 0.000 0.356 189 F C 0.437 175.960 175.800 -0.461 0.000 1.167 189 F CA -0.145 57.597 58.000 -0.430 0.000 1.135 189 F CB 0.780 39.381 39.000 -0.664 0.000 1.197 189 F HN -0.115 nan 8.300 nan 0.000 0.569 190 V N 3.038 122.875 119.914 -0.128 0.000 2.532 190 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 190 V C 0.259 176.482 176.094 0.216 0.000 1.041 190 V CA -1.247 61.069 62.300 0.027 0.000 0.926 190 V CB 1.712 33.552 31.823 0.029 0.000 0.992 190 V HN 0.537 nan 8.190 nan 0.000 0.457 191 E N 3.179 123.602 120.200 0.373 0.000 1.944 191 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 191 E C -0.073 176.652 176.600 0.209 0.000 1.195 191 E CA 0.003 56.655 56.400 0.419 0.000 0.926 191 E CB 0.257 30.140 29.700 0.304 0.000 1.051 191 E HN 0.969 nan 8.360 nan 0.000 0.404 192 T N 0.259 114.927 114.554 0.190 0.000 2.787 192 T HA 0.341 4.691 4.350 -0.000 0.000 0.297 192 T C -2.293 172.465 174.700 0.097 0.000 1.221 192 T CA -1.566 60.601 62.100 0.111 0.000 1.006 192 T CB 1.446 70.365 68.868 0.085 0.000 1.328 192 T HN -0.054 nan 8.240 nan 0.000 0.509 193 P HA -0.011 nan 4.420 nan 0.000 0.218 193 P C 1.687 179.018 177.300 0.052 0.000 1.148 193 P CA 0.916 64.043 63.100 0.046 0.000 0.822 193 P CB -0.001 31.717 31.700 0.030 0.000 0.784 194 M N -0.958 118.673 119.600 0.053 0.000 2.175 194 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 194 M C 1.851 178.190 176.300 0.065 0.000 1.063 194 M CA 1.710 57.034 55.300 0.040 0.000 1.119 194 M CB -0.292 32.322 32.600 0.022 0.000 1.377 194 M HN -0.122 nan 8.290 nan 0.000 0.415 195 A N 0.127 123.019 122.820 0.120 0.000 1.969 195 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 195 A C 2.211 179.922 177.584 0.210 0.000 1.169 195 A CA 1.672 53.836 52.037 0.211 0.000 0.635 195 A CB -0.906 18.314 19.000 0.366 0.000 0.810 195 A HN 0.635 nan 8.150 nan 0.000 0.445 196 A N -1.020 121.887 122.820 0.145 0.000 1.970 196 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 196 A C 2.405 180.021 177.584 0.054 0.000 1.170 196 A CA 1.788 53.879 52.037 0.089 0.000 0.645 196 A CB -0.706 18.322 19.000 0.046 0.000 0.816 196 A HN 0.533 nan 8.150 nan 0.000 0.447 197 S N -0.578 115.151 115.700 0.049 0.000 2.368 197 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 197 S C 1.782 176.400 174.600 0.029 0.000 1.029 197 S CA 1.551 59.770 58.200 0.030 0.000 0.988 197 S CB -0.392 62.821 63.200 0.021 0.000 0.838 197 S HN 0.689 nan 8.310 nan 0.000 0.462 198 V N 2.217 122.153 119.914 0.037 0.000 3.630 198 V HA 0.312 4.432 4.120 -0.000 0.000 0.273 198 V C 0.378 176.460 176.094 -0.019 0.000 1.248 198 V CA 0.225 62.548 62.300 0.038 0.000 1.170 198 V CB -0.770 31.089 31.823 0.060 0.000 0.899 198 V HN 0.289 nan 8.190 nan 0.000 0.457 199 R N 1.708 122.198 120.500 -0.017 0.000 2.593 199 R HA 0.239 4.579 4.340 -0.000 0.000 0.282 199 R C 0.675 176.941 176.300 -0.057 0.000 1.300 199 R CA 0.420 56.459 56.100 -0.101 0.000 1.221 199 R CB 0.259 30.564 30.300 0.009 0.000 1.157 199 R HN 0.799 nan 8.270 nan 0.000 0.555 200 E N -0.382 119.787 120.200 -0.052 0.000 2.639 200 E HA 0.047 4.397 4.350 -0.000 0.000 0.225 200 E C -0.144 176.566 176.600 0.183 0.000 0.921 200 E CA -0.327 56.121 56.400 0.081 0.000 1.184 200 E CB 0.193 29.959 29.700 0.109 0.000 1.160 200 E HN 0.532 nan 8.360 nan 0.000 0.547 211 E N 1.028 121.234 120.200 0.010 0.000 2.206 211 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 211 E C 1.719 178.391 176.600 0.120 0.000 0.935 211 E CA 0.173 56.612 56.400 0.065 0.000 0.875 211 E CB -0.016 29.712 29.700 0.047 0.000 0.841 211 E HN 0.363 nan 8.360 nan 0.000 0.477 212 E N 1.877 122.119 120.200 0.070 0.000 2.086 212 E HA -0.230 4.120 4.350 -0.000 0.000 0.205 212 E C 2.075 178.712 176.600 0.061 0.000 1.027 212 E CA 1.561 57.996 56.400 0.058 0.000 0.830 212 E CB -0.418 29.307 29.700 0.043 0.000 0.751 212 E HN 0.255 nan 8.360 nan 0.000 0.456 213 A N 0.680 123.541 122.820 0.068 0.000 1.883 213 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 213 A C 2.173 179.777 177.584 0.033 0.000 1.186 213 A CA 1.614 53.679 52.037 0.047 0.000 0.624 213 A CB -0.926 18.090 19.000 0.026 0.000 0.822 213 A HN 0.289 nan 8.150 nan 0.000 0.444 214 F N 1.142 121.051 119.950 -0.069 0.000 2.069 214 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 214 F C 1.600 177.366 175.800 -0.057 0.000 1.113 214 F CA 2.336 60.289 58.000 -0.080 0.000 1.214 214 F CB -0.523 38.408 39.000 -0.116 0.000 0.978 214 F HN 0.304 nan 8.300 nan 0.000 0.474 215 D N -0.879 119.535 120.400 0.023 0.000 2.350 215 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 215 D C 2.135 178.377 176.300 -0.096 0.000 0.968 215 D CA 0.554 54.519 54.000 -0.059 0.000 0.894 215 D CB -0.085 40.747 40.800 0.054 0.000 0.909 215 D HN 0.242 nan 8.370 nan 0.000 0.520 216 R N -0.226 120.222 120.500 -0.087 0.000 2.156 216 R HA 0.171 4.511 4.340 -0.000 0.000 0.207 216 R C 1.776 177.996 176.300 -0.133 0.000 1.040 216 R CA 0.295 56.353 56.100 -0.071 0.000 1.013 216 R CB 0.218 30.508 30.300 -0.016 0.000 0.931 216 R HN 0.153 nan 8.270 nan 0.000 0.465 217 I N 0.353 120.786 120.570 -0.229 0.000 2.235 217 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 217 I C 2.170 178.073 176.117 -0.356 0.000 1.085 217 I CA 1.587 62.658 61.300 -0.382 0.000 1.378 217 I CB -0.406 37.254 38.000 -0.567 0.000 1.076 217 I HN 0.278 nan 8.210 nan 0.000 0.415 218 T N -0.585 113.745 114.554 -0.373 0.000 2.977 218 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 218 T C 1.747 176.348 174.700 -0.166 0.000 1.105 218 T CA 0.975 62.904 62.100 -0.284 0.000 1.116 218 T CB -0.294 68.321 68.868 -0.422 0.000 0.878 218 T HN 0.345 nan 8.240 nan 0.000 0.509 219 A N 1.308 124.039 122.820 -0.149 0.000 2.021 219 A HA 0.269 4.589 4.320 -0.000 0.000 0.216 219 A C 2.386 179.934 177.584 -0.060 0.000 1.163 219 A CA 0.984 52.972 52.037 -0.082 0.000 0.676 219 A CB -0.446 18.516 19.000 -0.064 0.000 0.818 219 A HN 0.406 nan 8.150 nan 0.000 0.453 220 R N -0.097 120.356 120.500 -0.078 0.000 2.140 220 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 220 R C 0.071 176.365 176.300 -0.011 0.000 1.059 220 R CA 0.604 56.683 56.100 -0.036 0.000 1.000 220 R CB -0.814 29.466 30.300 -0.033 0.000 0.910 220 R HN 0.172 nan 8.270 nan 0.000 0.455 221 V N 3.556 123.449 119.914 -0.034 0.000 2.479 221 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 221 V C -1.591 174.505 176.094 0.004 0.000 1.031 221 V CA -1.040 61.266 62.300 0.010 0.000 1.038 221 V CB 1.306 33.129 31.823 0.001 0.000 0.981 221 V HN 0.207 nan 8.190 nan 0.000 0.478 222 P HA -0.189 nan 4.420 nan 0.000 0.216 222 P C 1.486 178.791 177.300 0.009 0.000 1.157 222 P CA 1.475 64.583 63.100 0.012 0.000 0.880 222 P CB 0.033 31.743 31.700 0.017 0.000 0.791 223 I N -5.092 115.487 120.570 0.014 0.000 3.444 223 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 223 I C 1.063 177.189 176.117 0.015 0.000 1.302 223 I CA 0.570 61.880 61.300 0.016 0.000 1.368 223 I CB -1.326 36.688 38.000 0.022 0.000 1.048 223 I HN 0.006 nan 8.210 nan 0.000 0.487 224 G N 2.873 111.675 108.800 0.003 0.000 2.305 224 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 224 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 224 G C 0.179 175.077 174.900 -0.003 0.000 1.036 224 G CA 0.772 45.865 45.100 -0.013 0.000 0.887 224 G HN 0.946 nan 8.290 nan 0.000 0.505 225 R N -2.512 118.006 120.500 0.030 0.000 2.728 225 R HA 0.596 4.936 4.340 -0.000 0.000 0.274 225 R C -0.724 175.696 176.300 0.200 0.000 1.030 225 R CA -1.327 54.831 56.100 0.095 0.000 0.876 225 R CB 0.892 31.250 30.300 0.097 0.000 1.259 225 R HN 0.094 nan 8.270 nan 0.000 0.468 226 Y N 0.496 120.808 120.300 0.020 0.000 2.304 226 Y HA 0.295 4.845 4.550 0.000 0.000 0.327 226 Y C 0.556 176.501 175.900 0.074 0.000 1.209 226 Y CA -0.886 57.257 58.100 0.072 0.000 1.299 226 Y CB 1.698 40.235 38.460 0.128 0.000 1.249 226 Y HN 0.168 nan 8.280 nan 0.000 0.519 227 V N 4.192 124.192 119.914 0.143 0.000 2.649 227 V HA 0.035 4.155 4.120 -0.000 0.000 0.292 227 V C 0.006 176.173 176.094 0.123 0.000 1.055 227 V CA -0.786 61.571 62.300 0.095 0.000 1.023 227 V CB 1.041 32.885 31.823 0.035 0.000 0.992 227 V HN 0.643 nan 8.190 nan 0.000 0.480 228 Q N 4.975 124.833 119.800 0.097 0.000 2.259 228 Q HA 0.269 4.609 4.340 -0.000 0.000 0.246 228 Q C -1.662 174.378 176.000 0.066 0.000 0.920 228 Q CA -2.139 53.719 55.803 0.092 0.000 0.895 228 Q CB 1.158 29.939 28.738 0.072 0.000 1.220 228 Q HN 0.368 nan 8.270 nan 0.000 0.439 229 P HA -0.189 nan 4.420 nan 0.000 0.216 229 P C 1.204 178.525 177.300 0.035 0.000 1.150 229 P CA 1.772 64.901 63.100 0.047 0.000 0.843 229 P CB 0.243 31.971 31.700 0.047 0.000 0.787 230 S N -0.772 114.948 115.700 0.034 0.000 2.442 230 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 230 S C 1.799 176.415 174.600 0.025 0.000 1.007 230 S CA 1.087 59.303 58.200 0.026 0.000 0.965 230 S CB -1.022 62.193 63.200 0.024 0.000 0.773 230 S HN 0.255 nan 8.310 nan 0.000 0.504 231 E N 0.770 120.987 120.200 0.028 0.000 2.107 231 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 231 E C 2.044 178.656 176.600 0.020 0.000 0.982 231 E CA 1.001 57.414 56.400 0.022 0.000 0.809 231 E CB -0.219 29.496 29.700 0.024 0.000 0.756 231 E HN 0.412 nan 8.360 nan 0.000 0.459 232 V N 1.377 121.304 119.914 0.021 0.000 2.358 232 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 232 V C 2.306 178.414 176.094 0.024 0.000 1.047 232 V CA 1.796 64.106 62.300 0.017 0.000 1.035 232 V CB -0.596 31.236 31.823 0.014 0.000 0.658 232 V HN 0.298 nan 8.190 nan 0.000 0.452 233 A N -0.080 122.754 122.820 0.024 0.000 2.015 233 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 233 A C 2.162 179.765 177.584 0.032 0.000 1.163 233 A CA 1.820 53.871 52.037 0.024 0.000 0.646 233 A CB -0.412 18.600 19.000 0.020 0.000 0.806 233 A HN 0.557 nan 8.150 nan 0.000 0.448 234 E N -0.219 120.000 120.200 0.032 0.000 2.072 234 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 234 E C 1.921 178.562 176.600 0.069 0.000 0.985 234 E CA 1.663 58.087 56.400 0.040 0.000 0.801 234 E CB -0.351 29.364 29.700 0.025 0.000 0.750 234 E HN 0.603 nan 8.360 nan 0.000 0.452 235 M N -0.715 118.924 119.600 0.065 0.000 2.175 235 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 235 M C 1.730 178.112 176.300 0.137 0.000 1.063 235 M CA 1.161 56.527 55.300 0.110 0.000 1.119 235 M CB 0.098 32.740 32.600 0.070 0.000 1.377 235 M HN 0.089 nan 8.290 nan 0.000 0.415 236 V N 0.815 120.772 119.914 0.072 0.000 2.343 236 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 236 V C 2.666 178.780 176.094 0.033 0.000 1.051 236 V CA 1.852 64.177 62.300 0.042 0.000 1.036 236 V CB -1.507 30.330 31.823 0.023 0.000 0.654 236 V HN 0.653 nan 8.190 nan 0.000 0.451 237 A N -0.682 122.168 122.820 0.050 0.000 1.933 237 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 237 A C 2.162 179.778 177.584 0.055 0.000 1.175 237 A CA 2.133 54.194 52.037 0.039 0.000 0.628 237 A CB -0.719 18.309 19.000 0.046 0.000 0.814 237 A HN 0.689 nan 8.150 nan 0.000 0.444 238 Y N 0.495 120.789 120.300 -0.009 0.000 2.163 238 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 238 Y C 1.851 177.745 175.900 -0.010 0.000 1.136 238 Y CA 1.719 59.813 58.100 -0.009 0.000 1.147 238 Y CB -0.463 37.991 38.460 -0.009 0.000 0.987 238 Y HN 0.184 nan 8.280 nan 0.000 0.509 239 L N 0.606 121.633 121.223 -0.326 0.000 2.131 239 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 239 L C 2.455 179.169 176.870 -0.261 0.000 1.092 239 L CA 1.766 56.376 54.840 -0.383 0.000 0.759 239 L CB -0.701 41.281 42.059 -0.129 0.000 0.903 239 L HN 0.484 nan 8.230 nan 0.000 0.435 240 I N -2.594 117.882 120.570 -0.156 0.000 3.251 240 I HA 0.174 4.344 4.170 -0.000 0.000 0.277 240 I C 1.331 177.380 176.117 -0.112 0.000 1.268 240 I CA -0.024 61.211 61.300 -0.108 0.000 1.449 240 I CB -0.777 37.188 38.000 -0.060 0.000 1.083 240 I HN -0.001 nan 8.210 nan 0.000 0.464 241 G N 2.446 111.160 108.800 -0.144 0.000 2.594 241 G HA2 0.256 4.216 3.960 -0.000 0.000 0.243 241 G HA3 0.256 4.216 3.960 -0.000 0.000 0.243 241 G C -1.451 173.378 174.900 -0.118 0.000 1.229 241 G CA -0.707 44.328 45.100 -0.108 0.000 0.843 241 G HN 0.161 nan 8.290 nan 0.000 0.578 242 P HA -0.040 nan 4.420 nan 0.000 0.223 242 P C 1.677 178.939 177.300 -0.063 0.000 1.151 242 P CA 1.179 64.242 63.100 -0.063 0.000 0.787 242 P CB 0.147 31.824 31.700 -0.038 0.000 0.788 243 G N 0.423 109.189 108.800 -0.057 0.000 2.559 243 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 243 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 243 G C 1.316 176.178 174.900 -0.063 0.000 1.126 243 G CA 0.583 45.667 45.100 -0.027 0.000 0.778 243 G HN 0.417 nan 8.290 nan 0.000 0.543 244 A N 0.073 122.782 122.820 -0.186 0.000 2.545 244 A HA 0.729 5.049 4.320 -0.000 0.000 0.277 244 A C 2.058 179.546 177.584 -0.160 0.000 1.301 244 A CA 0.859 52.732 52.037 -0.275 0.000 0.935 244 A CB 0.002 18.583 19.000 -0.698 0.000 1.093 244 A HN 0.409 nan 8.150 nan 0.000 0.519 245 A N -0.254 122.507 122.820 -0.097 0.000 2.067 245 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 245 A C 2.099 179.655 177.584 -0.046 0.000 1.158 245 A CA 1.551 53.547 52.037 -0.067 0.000 0.661 245 A CB -0.338 18.633 19.000 -0.048 0.000 0.801 245 A HN 1.057 nan 8.150 nan 0.000 0.452 246 A N -0.812 121.989 122.820 -0.032 0.000 2.208 246 A HA 0.399 4.719 4.320 -0.000 0.000 0.209 246 A C 0.637 178.215 177.584 -0.009 0.000 1.161 246 A CA 0.355 52.384 52.037 -0.013 0.000 0.782 246 A CB -0.142 18.860 19.000 0.003 0.000 0.816 246 A HN 0.245 nan 8.150 nan 0.000 0.477 247 V N 0.735 120.636 119.914 -0.022 0.000 2.364 247 V HA 0.544 4.664 4.120 -0.000 0.000 0.272 247 V C 0.074 176.149 176.094 -0.031 0.000 1.036 247 V CA 0.118 62.412 62.300 -0.011 0.000 0.880 247 V CB 0.733 32.558 31.823 0.002 0.000 0.991 247 V HN 0.321 nan 8.190 nan 0.000 0.460 248 T N 3.409 117.950 114.554 -0.022 0.000 2.885 248 T HA 0.574 4.924 4.350 -0.000 0.000 0.322 248 T C 0.180 174.863 174.700 -0.028 0.000 1.387 248 T CA 0.683 62.764 62.100 -0.032 0.000 1.041 248 T CB 1.513 70.358 68.868 -0.038 0.000 1.287 248 T HN 1.881 nan 8.240 nan 0.000 0.491 249 A N 2.177 124.974 122.820 -0.038 0.000 2.899 249 A HA -0.107 4.213 4.320 -0.000 0.000 0.257 249 A C 0.218 177.788 177.584 -0.024 0.000 1.335 249 A CA 1.185 53.199 52.037 -0.039 0.000 0.924 249 A CB -1.969 17.009 19.000 -0.038 0.000 1.105 249 A HN 0.689 nan 8.150 nan 0.000 0.765 250 Q N -1.000 118.790 119.800 -0.018 0.000 2.241 250 Q HA 0.742 5.082 4.340 -0.000 0.000 0.262 250 Q C -0.087 175.901 176.000 -0.021 0.000 1.014 250 Q CA 0.206 56.002 55.803 -0.011 0.000 0.885 250 Q CB 1.795 30.536 28.738 0.004 0.000 1.311 250 Q HN 1.272 nan 8.270 nan 0.000 0.461 251 A N 2.224 125.023 122.820 -0.034 0.000 2.360 251 A HA 0.546 4.866 4.320 -0.000 0.000 0.309 251 A C -0.935 176.608 177.584 -0.067 0.000 1.311 251 A CA -0.510 51.490 52.037 -0.061 0.000 0.805 251 A CB 0.089 19.029 19.000 -0.099 0.000 1.144 251 A HN 0.462 nan 8.150 nan 0.000 0.486 252 L N 2.155 123.354 121.223 -0.041 0.000 2.334 252 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 252 L C 0.022 176.858 176.870 -0.058 0.000 1.075 252 L CA -0.186 54.633 54.840 -0.034 0.000 0.804 252 L CB 0.804 42.870 42.059 0.012 0.000 1.174 252 L HN 0.553 nan 8.230 nan 0.000 0.438 253 N N 1.695 120.355 118.700 -0.067 0.000 2.425 253 N HA 0.318 5.058 4.740 -0.000 0.000 0.268 253 N C -0.866 174.613 175.510 -0.052 0.000 0.991 253 N CA -0.371 52.632 53.050 -0.077 0.000 0.931 253 N CB 2.220 40.648 38.487 -0.098 0.000 1.130 253 N HN 0.245 nan 8.380 nan 0.000 0.493 254 V N 1.566 121.452 119.914 -0.047 0.000 2.260 254 V HA 0.127 4.247 4.120 -0.000 0.000 0.262 254 V C 1.000 177.072 176.094 -0.036 0.000 1.163 254 V CA -0.577 61.703 62.300 -0.033 0.000 1.194 254 V CB -0.558 31.254 31.823 -0.019 0.000 1.339 254 V HN 0.907 nan 8.190 nan 0.000 0.492 255 C N -1.140 118.137 119.300 -0.038 0.000 3.642 255 C HA 0.619 5.079 4.460 -0.000 0.000 0.305 255 C C 1.556 176.537 174.990 -0.014 0.000 1.492 255 C CA -0.120 58.870 59.018 -0.045 0.000 1.809 255 C CB -0.412 27.288 27.740 -0.066 0.000 2.639 255 C HN 1.080 nan 8.230 nan 0.000 0.672 256 G N 0.963 109.761 108.800 -0.004 0.000 2.221 256 G HA2 0.261 4.221 3.960 -0.000 0.000 0.265 256 G HA3 0.261 4.221 3.960 -0.000 0.000 0.265 256 G C 1.217 176.124 174.900 0.013 0.000 1.041 256 G CA 0.796 45.903 45.100 0.011 0.000 0.807 256 G HN 2.301 nan 8.290 nan 0.000 0.502 257 G N -1.947 106.856 108.800 0.004 0.000 2.159 257 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.256 257 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.256 257 G C 1.121 176.032 174.900 0.017 0.000 0.977 257 G CA 0.912 46.017 45.100 0.009 0.000 0.652 257 G HN 1.546 nan 8.290 nan 0.000 0.531 258 L N 1.170 122.404 121.223 0.017 0.000 2.217 258 L HA 0.438 4.778 4.340 -0.000 0.000 0.211 258 L C 1.829 178.711 176.870 0.019 0.000 1.107 258 L CA 1.925 56.784 54.840 0.031 0.000 0.783 258 L CB -0.410 41.675 42.059 0.043 0.000 0.919 258 L HN 0.454 nan 8.230 nan 0.000 0.442 259 G N -0.777 108.019 108.800 -0.007 0.000 2.338 259 G HA2 0.126 4.086 3.960 -0.000 0.000 0.298 259 G HA3 0.126 4.086 3.960 -0.000 0.000 0.298 259 G C 0.330 175.247 174.900 0.029 0.000 1.140 259 G CA -0.464 44.626 45.100 -0.016 0.000 0.860 259 G HN 0.181 nan 8.290 nan 0.000 0.470 260 N N 0.315 119.074 118.700 0.099 0.000 2.461 260 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 260 N C -0.164 175.494 175.510 0.247 0.000 1.134 260 N CA 0.661 53.801 53.050 0.149 0.000 0.878 260 N CB -0.019 38.561 38.487 0.154 0.000 0.972 260 N HN 0.776 nan 8.380 nan 0.000 0.456 261 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 261 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 261 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 261 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758