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 3ezy_1_C DATA FIRST_RESID 1 DATA SEQUENCE LRIGVIGLGR IGTIHAENLK MIXXAILYAI SDVREDRLRE MKEKLGVEKA DATA SEQUENCE YKDPHELIED PNVDAVLVCS STNTHSELVI ACAKAKKHVF CEKPLSLNLA DATA SEQUENCE DVDRMIEETK KADVILFTGF NRRFDRNFKK LKEAVENGTI GKPHVLRITS DATA SEQUENCE RDPAPPPLDY IRVSGGIFLD MTIHDFDMAR YIMGEEVEEV FADGSVLVDE DATA SEQUENCE EIGKAGDVDT AVVVLRFKSG ALGVIDNSRR AVYGYDQRIE VFGSKGRIFA DATA SEQUENCE DNVRETTVVL TDEQGDRGSR YLYFFLERYR DSYLEELKTF IKNVKSGEPP DATA SEQUENCE AVSGEDGKMA LLLGYAAKKS LEEKRSVKLE EV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.846 176.870 -0.039 0.000 1.165 1 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 1 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 2 R N 4.763 125.238 120.500 -0.043 0.000 2.255 2 R HA 0.657 4.997 4.340 -0.000 0.000 0.326 2 R C -0.651 175.683 176.300 0.058 0.000 0.986 2 R CA -0.703 55.389 56.100 -0.014 0.000 0.847 2 R CB 1.820 32.021 30.300 -0.164 0.000 1.111 2 R HN 0.311 nan 8.270 nan 0.000 0.452 3 I N 1.956 122.587 120.570 0.101 0.000 2.412 3 I HA 0.352 4.522 4.170 -0.000 0.000 0.296 3 I C 0.789 176.989 176.117 0.138 0.000 0.987 3 I CA -0.513 60.848 61.300 0.102 0.000 1.180 3 I CB 1.655 39.690 38.000 0.058 0.000 1.340 3 I HN 0.662 nan 8.210 nan 0.000 0.455 4 G N 5.159 114.033 108.800 0.122 0.000 2.372 4 G HA2 0.554 4.514 3.960 -0.000 0.000 0.323 4 G HA3 0.554 4.514 3.960 -0.000 0.000 0.323 4 G C -0.914 174.017 174.900 0.051 0.000 1.152 4 G CA -0.305 44.854 45.100 0.100 0.000 0.906 4 G HN 0.329 nan 8.290 nan 0.000 0.460 5 V N 3.818 123.755 119.914 0.038 0.000 2.384 5 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 5 V C 0.005 176.113 176.094 0.024 0.000 1.020 5 V CA -0.534 61.778 62.300 0.019 0.000 0.850 5 V CB 1.260 33.092 31.823 0.016 0.000 0.987 5 V HN 0.606 nan 8.190 nan 0.000 0.436 6 I N 4.499 125.078 120.570 0.014 0.000 2.321 6 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 6 I C 0.746 176.879 176.117 0.026 0.000 0.998 6 I CA -0.064 61.244 61.300 0.013 0.000 1.227 6 I CB 1.357 39.349 38.000 -0.013 0.000 1.368 6 I HN 0.864 nan 8.210 nan 0.000 0.466 7 G N 6.335 115.153 108.800 0.030 0.000 3.436 7 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.685 7 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.685 7 G C -0.680 174.235 174.900 0.024 0.000 1.039 7 G CA -0.911 44.209 45.100 0.034 0.000 0.879 7 G HN 0.601 nan 8.290 nan 0.000 0.478 8 L N 3.101 124.331 121.223 0.011 0.000 3.048 8 L HA 0.458 4.798 4.340 -0.000 0.000 0.234 8 L C 1.635 178.493 176.870 -0.019 0.000 1.318 8 L CA -0.030 54.807 54.840 -0.004 0.000 1.109 8 L CB 0.053 42.108 42.059 -0.006 0.000 1.480 8 L HN 0.735 nan 8.230 nan 0.000 0.495 9 G N -0.256 108.531 108.800 -0.022 0.000 2.514 9 G HA2 0.069 4.029 3.960 -0.000 0.000 0.245 9 G HA3 0.069 4.029 3.960 -0.000 0.000 0.245 9 G C 0.856 175.707 174.900 -0.082 0.000 1.488 9 G CA -0.305 44.768 45.100 -0.046 0.000 1.063 9 G HN 0.345 nan 8.290 nan 0.000 0.557 10 R N -1.217 119.206 120.500 -0.128 0.000 2.073 10 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 10 R C 2.521 178.712 176.300 -0.182 0.000 1.134 10 R CA 1.456 57.448 56.100 -0.180 0.000 0.952 10 R CB -0.345 29.760 30.300 -0.326 0.000 0.850 10 R HN 0.547 nan 8.270 nan 0.000 0.433 11 I N -0.527 119.926 120.570 -0.194 0.000 2.400 11 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 11 I C 2.475 178.407 176.117 -0.308 0.000 1.109 11 I CA 0.940 62.045 61.300 -0.324 0.000 1.425 11 I CB -0.457 37.377 38.000 -0.276 0.000 1.094 11 I HN 0.341 nan 8.210 nan 0.000 0.425 12 G N 0.582 109.323 108.800 -0.098 0.000 2.476 12 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 12 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 12 G C 1.657 176.529 174.900 -0.046 0.000 1.164 12 G CA 1.712 46.807 45.100 -0.009 0.000 0.768 12 G HN 0.273 nan 8.290 nan 0.000 0.560 13 T N 1.175 115.685 114.554 -0.073 0.000 2.759 13 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 13 T C 2.383 177.031 174.700 -0.086 0.000 1.042 13 T CA 1.091 63.154 62.100 -0.063 0.000 1.140 13 T CB -0.143 68.691 68.868 -0.056 0.000 0.864 13 T HN 0.287 nan 8.240 nan 0.000 0.455 14 I N 0.142 120.610 120.570 -0.170 0.000 2.202 14 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 14 I C 2.579 178.581 176.117 -0.192 0.000 1.091 14 I CA 1.122 62.304 61.300 -0.197 0.000 1.368 14 I CB -0.400 37.420 38.000 -0.300 0.000 1.058 14 I HN 0.278 nan 8.210 nan 0.000 0.410 15 H N 0.878 119.845 119.070 -0.171 0.000 2.352 15 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 15 H C 2.378 177.637 175.328 -0.114 0.000 1.097 15 H CA 1.614 57.558 56.048 -0.173 0.000 1.311 15 H CB -0.453 29.167 29.762 -0.236 0.000 1.377 15 H HN 0.358 nan 8.280 nan 0.000 0.504 16 A N 1.276 124.115 122.820 0.031 0.000 1.908 16 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 16 A C 2.295 179.880 177.584 0.000 0.000 1.181 16 A CA 1.864 53.907 52.037 0.010 0.000 0.627 16 A CB -0.351 18.649 19.000 0.000 0.000 0.818 16 A HN 0.514 nan 8.150 nan 0.000 0.445 17 E N -0.364 119.831 120.200 -0.009 0.000 2.158 17 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 17 E C 1.435 178.034 176.600 -0.002 0.000 0.982 17 E CA 0.678 57.074 56.400 -0.007 0.000 0.823 17 E CB -0.190 29.503 29.700 -0.011 0.000 0.766 17 E HN 0.493 nan 8.360 nan 0.000 0.468 18 N N 1.033 119.733 118.700 0.001 0.000 2.381 18 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 18 N C 1.794 177.304 175.510 0.000 0.000 1.025 18 N CA 0.560 53.615 53.050 0.007 0.000 0.888 18 N CB -0.074 38.426 38.487 0.022 0.000 0.965 18 N HN 0.178 nan 8.380 nan 0.000 0.438 19 L N 1.105 122.327 121.223 -0.002 0.000 2.127 19 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 19 L C 2.014 178.881 176.870 -0.004 0.000 1.089 19 L CA 1.187 56.023 54.840 -0.008 0.000 0.757 19 L CB -0.245 41.812 42.059 -0.005 0.000 0.899 19 L HN 0.145 nan 8.230 nan 0.000 0.434 20 K N -0.701 119.698 120.400 -0.000 0.000 2.211 20 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 20 K C 1.773 178.373 176.600 -0.001 0.000 1.047 20 K CA 1.084 57.371 56.287 0.001 0.000 0.935 20 K CB -0.105 32.396 32.500 0.001 0.000 0.728 20 K HN 0.244 nan 8.250 nan 0.000 0.452 21 M N 0.425 120.024 119.600 -0.002 0.000 2.561 21 M HA 0.163 4.643 4.480 -0.000 0.000 0.238 21 M C 0.781 177.078 176.300 -0.007 0.000 1.131 21 M CA 0.597 55.896 55.300 -0.002 0.000 1.046 21 M CB -0.312 32.289 32.600 0.002 0.000 1.532 21 M HN 0.041 nan 8.290 nan 0.000 0.497 26 I N 1.002 121.577 120.570 0.008 0.000 2.465 26 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 26 I C -0.514 175.645 176.117 0.069 0.000 1.014 26 I CA -0.695 60.627 61.300 0.038 0.000 1.093 26 I CB 1.831 39.860 38.000 0.047 0.000 1.267 26 I HN 0.645 nan 8.210 nan 0.000 0.431 27 L N 8.085 129.346 121.223 0.063 0.000 2.536 27 L HA 0.087 4.427 4.340 -0.000 0.000 0.282 27 L C 0.103 177.046 176.870 0.121 0.000 1.147 27 L CA 0.729 55.612 54.840 0.072 0.000 0.936 27 L CB -0.602 41.477 42.059 0.033 0.000 1.279 27 L HN 0.671 nan 8.230 nan 0.000 0.461 28 Y N 4.819 125.131 120.300 0.019 0.000 2.230 28 Y HA 0.468 5.018 4.550 -0.000 0.000 0.294 28 Y C 0.785 176.714 175.900 0.048 0.000 1.120 28 Y CA 0.629 58.747 58.100 0.030 0.000 1.129 28 Y CB 0.252 38.734 38.460 0.036 0.000 1.040 28 Y HN 0.559 nan 8.280 nan 0.000 0.519 29 A N 0.718 123.520 122.820 -0.030 0.000 2.386 29 A HA 0.673 4.993 4.320 -0.000 0.000 0.311 29 A C -1.118 176.486 177.584 0.033 0.000 1.068 29 A CA -0.584 51.416 52.037 -0.062 0.000 0.743 29 A CB 0.781 19.842 19.000 0.102 0.000 1.258 29 A HN 0.365 nan 8.150 nan 0.000 0.429 30 I N -1.100 119.486 120.570 0.027 0.000 2.785 30 I HA 0.887 5.057 4.170 -0.000 0.000 0.302 30 I C -0.399 175.769 176.117 0.085 0.000 1.069 30 I CA -0.682 60.644 61.300 0.042 0.000 1.045 30 I CB 2.324 40.328 38.000 0.005 0.000 1.236 30 I HN 0.494 nan 8.210 nan 0.000 0.429 31 S N 2.671 118.415 115.700 0.073 0.000 2.548 31 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 31 S C -1.746 172.883 174.600 0.049 0.000 1.129 31 S CA -0.410 57.841 58.200 0.085 0.000 0.931 31 S CB 1.565 64.821 63.200 0.093 0.000 1.068 31 S HN 0.923 nan 8.310 nan 0.000 0.480 32 D N 2.421 122.849 120.400 0.045 0.000 2.836 32 D HA 0.142 4.782 4.640 -0.000 0.000 0.215 32 D C 1.115 177.435 176.300 0.034 0.000 1.255 32 D CA -0.352 53.667 54.000 0.032 0.000 0.822 32 D CB 2.023 42.835 40.800 0.020 0.000 1.656 32 D HN 0.534 nan 8.370 nan 0.000 0.511 33 V N 2.016 121.949 119.914 0.033 0.000 2.720 33 V HA 0.058 4.178 4.120 -0.000 0.000 0.256 33 V C 0.827 176.935 176.094 0.023 0.000 1.082 33 V CA 0.928 63.247 62.300 0.032 0.000 1.101 33 V CB -0.578 31.265 31.823 0.032 0.000 0.693 33 V HN 0.341 nan 8.190 nan 0.000 0.479 34 R N 1.064 121.574 120.500 0.017 0.000 2.308 34 R HA 0.454 4.794 4.340 -0.000 0.000 0.325 34 R C 1.717 178.020 176.300 0.006 0.000 1.161 34 R CA 0.588 56.694 56.100 0.010 0.000 1.022 34 R CB 0.489 30.793 30.300 0.006 0.000 1.091 34 R HN 0.607 nan 8.270 nan 0.000 0.497 35 E N 2.597 122.801 120.200 0.006 0.000 2.172 35 E HA -0.318 4.032 4.350 -0.000 0.000 0.213 35 E C 1.062 177.659 176.600 -0.005 0.000 1.051 35 E CA 2.345 58.745 56.400 0.001 0.000 0.860 35 E CB -0.439 29.261 29.700 0.000 0.000 0.755 35 E HN 0.606 nan 8.360 nan 0.000 0.462 36 D N -0.844 119.554 120.400 -0.005 0.000 2.091 36 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 36 D C 2.133 178.428 176.300 -0.010 0.000 0.980 36 D CA 1.544 55.540 54.000 -0.008 0.000 0.831 36 D CB -0.433 40.363 40.800 -0.006 0.000 0.987 36 D HN 0.362 nan 8.370 nan 0.000 0.460 37 R N 0.564 121.060 120.500 -0.007 0.000 2.127 37 R HA -0.092 4.247 4.340 -0.000 0.000 0.238 37 R C 2.040 178.334 176.300 -0.011 0.000 1.134 37 R CA 0.739 56.833 56.100 -0.009 0.000 0.975 37 R CB -0.737 29.559 30.300 -0.007 0.000 0.865 37 R HN 0.151 nan 8.270 nan 0.000 0.447 38 L N 0.342 121.560 121.223 -0.009 0.000 2.005 38 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 38 L C 2.404 179.260 176.870 -0.023 0.000 1.072 38 L CA 1.873 56.705 54.840 -0.013 0.000 0.744 38 L CB -0.597 41.458 42.059 -0.008 0.000 0.895 38 L HN 0.163 nan 8.230 nan 0.000 0.433 39 R N -0.508 119.978 120.500 -0.024 0.000 2.081 39 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 39 R C 2.326 178.610 176.300 -0.026 0.000 1.131 39 R CA 1.733 57.816 56.100 -0.029 0.000 0.960 39 R CB -0.331 29.954 30.300 -0.025 0.000 0.856 39 R HN 0.596 nan 8.270 nan 0.000 0.436 40 E N -0.372 119.815 120.200 -0.021 0.000 2.204 40 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 40 E C 1.523 178.111 176.600 -0.020 0.000 0.990 40 E CA 1.018 57.407 56.400 -0.019 0.000 0.821 40 E CB 0.164 29.855 29.700 -0.016 0.000 0.750 40 E HN 0.288 nan 8.360 nan 0.000 0.477 41 M N 0.394 119.981 119.600 -0.022 0.000 2.466 41 M HA 0.025 4.504 4.480 -0.000 0.000 0.265 41 M C 2.161 178.444 176.300 -0.027 0.000 1.122 41 M CA 0.729 56.016 55.300 -0.022 0.000 1.157 41 M CB -0.452 32.137 32.600 -0.019 0.000 1.352 41 M HN 0.032 nan 8.290 nan 0.000 0.464 42 K N 0.675 121.054 120.400 -0.035 0.000 2.032 42 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 42 K C 1.902 178.478 176.600 -0.040 0.000 1.048 42 K CA 1.485 57.744 56.287 -0.047 0.000 0.927 42 K CB -0.000 32.462 32.500 -0.063 0.000 0.712 42 K HN 0.255 nan 8.250 nan 0.000 0.441 43 E N 0.887 121.067 120.200 -0.034 0.000 2.007 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 43 E C 2.055 178.641 176.600 -0.023 0.000 0.999 43 E CA 1.417 57.800 56.400 -0.028 0.000 0.811 43 E CB -0.066 29.619 29.700 -0.025 0.000 0.762 43 E HN 0.228 nan 8.360 nan 0.000 0.450 44 K N 0.330 120.718 120.400 -0.020 0.000 2.211 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 44 K C 2.014 178.605 176.600 -0.015 0.000 1.047 44 K CA 0.917 57.194 56.287 -0.017 0.000 0.935 44 K CB 0.003 32.493 32.500 -0.016 0.000 0.728 44 K HN 0.162 nan 8.250 nan 0.000 0.452 45 L N -0.397 120.815 121.223 -0.018 0.000 2.640 45 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 45 L C 0.748 177.609 176.870 -0.015 0.000 1.123 45 L CA 0.163 54.994 54.840 -0.015 0.000 0.900 45 L CB 0.382 42.432 42.059 -0.015 0.000 1.146 45 L HN 0.328 nan 8.230 nan 0.000 0.484 46 G N 1.751 110.539 108.800 -0.020 0.000 2.371 46 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.299 46 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.299 46 G C -0.058 174.826 174.900 -0.027 0.000 1.014 46 G CA 0.099 45.186 45.100 -0.022 0.000 1.097 46 G HN 0.110 nan 8.290 nan 0.000 0.512 47 V N 0.000 119.887 119.914 -0.044 0.000 2.567 47 V HA 0.385 4.505 4.120 -0.000 0.000 0.289 47 V C 1.518 177.545 176.094 -0.112 0.000 1.049 47 V CA 0.010 62.270 62.300 -0.066 0.000 0.969 47 V CB 1.730 33.509 31.823 -0.073 0.000 0.995 47 V HN 0.477 nan 8.190 nan 0.000 0.471 48 E N 3.119 123.227 120.200 -0.153 0.000 2.001 48 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 48 E C 0.683 177.105 176.600 -0.296 0.000 1.002 48 E CA 1.509 57.787 56.400 -0.204 0.000 0.819 48 E CB 0.130 29.709 29.700 -0.202 0.000 0.769 48 E HN 0.526 nan 8.360 nan 0.000 0.454 49 K N -0.273 119.847 120.400 -0.466 0.000 2.110 49 K HA 0.637 4.957 4.320 -0.000 0.000 0.263 49 K C -0.877 175.515 176.600 -0.347 0.000 0.975 49 K CA -0.503 55.510 56.287 -0.456 0.000 0.895 49 K CB 1.883 34.086 32.500 -0.495 0.000 1.060 49 K HN 0.123 nan 8.250 nan 0.000 0.448 50 A N 2.992 125.554 122.820 -0.430 0.000 2.446 50 A HA 0.532 4.852 4.320 -0.000 0.000 0.282 50 A C -1.702 175.684 177.584 -0.330 0.000 1.102 50 A CA -0.731 51.151 52.037 -0.258 0.000 0.737 50 A CB 0.392 19.296 19.000 -0.160 0.000 1.212 50 A HN 0.594 nan 8.150 nan 0.000 0.434 51 Y N 1.681 121.959 120.300 -0.038 0.000 2.328 51 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 51 Y C 1.227 177.123 175.900 -0.007 0.000 0.966 51 Y CA -0.504 57.586 58.100 -0.017 0.000 1.136 51 Y CB 2.239 40.694 38.460 -0.008 0.000 1.170 51 Y HN 0.771 nan 8.280 nan 0.000 0.470 52 K N 0.577 121.054 120.400 0.128 0.000 2.365 52 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 52 K C -0.144 176.519 176.600 0.105 0.000 1.045 52 K CA 0.869 57.210 56.287 0.090 0.000 0.962 52 K CB 0.214 32.746 32.500 0.053 0.000 0.759 52 K HN 0.500 nan 8.250 nan 0.000 0.469 53 D N 0.149 120.635 120.400 0.144 0.000 2.412 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 53 D C -1.809 174.541 176.300 0.083 0.000 1.093 53 D CA -2.668 51.404 54.000 0.121 0.000 0.850 53 D CB 1.476 42.349 40.800 0.122 0.000 1.046 53 D HN -0.133 nan 8.370 nan 0.000 0.507 54 P HA -0.189 nan 4.420 nan 0.000 0.218 54 P C 1.057 178.264 177.300 -0.156 0.000 1.148 54 P CA 1.123 64.184 63.100 -0.065 0.000 0.822 54 P CB 0.178 31.820 31.700 -0.097 0.000 0.784 55 H N -0.123 118.909 119.070 -0.063 0.000 2.491 55 H HA -0.023 4.533 4.556 -0.000 0.000 0.290 55 H C 1.987 177.230 175.328 -0.142 0.000 1.050 55 H CA 0.876 56.878 56.048 -0.077 0.000 1.309 55 H CB 0.100 29.838 29.762 -0.041 0.000 1.392 55 H HN 0.306 nan 8.280 nan 0.000 0.554 56 E N 0.929 121.069 120.200 -0.101 0.000 2.028 56 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 56 E C 2.427 178.603 176.600 -0.708 0.000 0.988 56 E CA 0.287 56.497 56.400 -0.316 0.000 0.799 56 E CB -0.431 29.127 29.700 -0.236 0.000 0.755 56 E HN 0.355 nan 8.360 nan 0.000 0.447 57 L N 1.145 121.822 121.223 -0.910 0.000 2.013 57 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 57 L C 2.418 179.106 176.870 -0.303 0.000 1.073 57 L CA 1.326 55.724 54.840 -0.736 0.000 0.753 57 L CB -0.213 41.660 42.059 -0.310 0.000 0.890 57 L HN 0.077 nan 8.230 nan 0.000 0.432 58 I N -0.362 120.081 120.570 -0.212 0.000 2.361 58 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 58 I C 2.110 178.179 176.117 -0.080 0.000 1.133 58 I CA 1.373 62.604 61.300 -0.114 0.000 1.413 58 I CB -0.221 37.710 38.000 -0.115 0.000 1.073 58 I HN 0.354 nan 8.210 nan 0.000 0.424 59 E N -0.138 120.003 120.200 -0.098 0.000 2.442 59 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 59 E C 0.524 177.102 176.600 -0.037 0.000 1.030 59 E CA -0.126 56.244 56.400 -0.050 0.000 0.869 59 E CB 0.096 29.778 29.700 -0.029 0.000 0.857 59 E HN 0.270 nan 8.360 nan 0.000 0.505 60 D N 1.605 121.965 120.400 -0.067 0.000 2.487 60 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 60 D C -1.425 174.910 176.300 0.057 0.000 1.154 60 D CA -1.358 52.664 54.000 0.037 0.000 0.876 60 D CB 1.137 42.001 40.800 0.106 0.000 1.161 60 D HN -0.022 nan 8.370 nan 0.000 0.478 61 P HA -0.046 nan 4.420 nan 0.000 0.229 61 P C 0.332 177.636 177.300 0.006 0.000 1.160 61 P CA 0.427 63.542 63.100 0.026 0.000 0.777 61 P CB 0.437 32.152 31.700 0.025 0.000 0.814 62 N N -0.491 118.223 118.700 0.024 0.000 2.322 62 N HA 0.052 4.792 4.740 -0.000 0.000 0.194 62 N C -0.044 175.364 175.510 -0.170 0.000 1.126 62 N CA 0.103 53.070 53.050 -0.138 0.000 0.845 62 N CB 0.073 38.386 38.487 -0.290 0.000 0.976 62 N HN 0.041 nan 8.380 nan 0.000 0.475 63 V N 1.428 121.362 119.914 0.033 0.000 2.383 63 V HA 0.128 4.248 4.120 -0.000 0.000 0.275 63 V C 0.592 176.703 176.094 0.028 0.000 1.036 63 V CA -0.381 61.970 62.300 0.084 0.000 0.889 63 V CB 1.783 33.693 31.823 0.146 0.000 0.985 63 V HN 0.078 nan 8.190 nan 0.000 0.459 64 D N 3.573 123.987 120.400 0.024 0.000 2.277 64 D HA 0.254 4.894 4.640 -0.000 0.000 0.209 64 D C 0.568 176.920 176.300 0.087 0.000 0.970 64 D CA 0.896 54.913 54.000 0.030 0.000 0.874 64 D CB 1.024 41.830 40.800 0.009 0.000 0.982 64 D HN 0.611 nan 8.370 nan 0.000 0.504 65 A N 0.399 123.286 122.820 0.111 0.000 2.549 65 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 65 A C -1.080 176.613 177.584 0.182 0.000 1.061 65 A CA -0.547 51.609 52.037 0.199 0.000 0.690 65 A CB 1.909 21.035 19.000 0.211 0.000 1.287 65 A HN -0.105 nan 8.150 nan 0.000 0.402 66 V N 1.974 122.002 119.914 0.190 0.000 2.555 66 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 66 V C -0.983 175.146 176.094 0.058 0.000 1.038 66 V CA -0.629 61.728 62.300 0.096 0.000 0.887 66 V CB 1.480 33.326 31.823 0.037 0.000 0.991 66 V HN 0.691 nan 8.190 nan 0.000 0.434 67 L N 5.054 126.278 121.223 0.003 0.000 2.255 67 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 67 L C 0.023 176.892 176.870 -0.003 0.000 1.046 67 L CA -0.098 54.727 54.840 -0.024 0.000 0.816 67 L CB 1.361 43.336 42.059 -0.139 0.000 1.197 67 L HN 0.422 nan 8.230 nan 0.000 0.427 68 V N 3.348 123.240 119.914 -0.037 0.000 2.356 68 V HA 0.109 4.229 4.120 -0.000 0.000 0.258 68 V C 0.417 176.448 176.094 -0.105 0.000 1.065 68 V CA -0.137 62.101 62.300 -0.104 0.000 0.935 68 V CB 0.550 32.246 31.823 -0.212 0.000 1.061 68 V HN 0.933 nan 8.190 nan 0.000 0.484 69 C N 3.297 122.605 119.300 0.013 0.000 2.849 69 C HA 0.301 4.761 4.460 -0.000 0.000 0.271 69 C C 1.440 176.505 174.990 0.126 0.000 1.519 69 C CA -0.556 58.515 59.018 0.090 0.000 1.783 69 C CB -1.376 26.435 27.740 0.118 0.000 2.869 69 C HN 0.868 nan 8.230 nan 0.000 0.527 70 S N 0.061 115.854 115.700 0.155 0.000 2.666 70 S HA 0.501 4.971 4.470 -0.000 0.000 0.279 70 S C 0.172 174.895 174.600 0.204 0.000 1.149 70 S CA -0.251 58.040 58.200 0.152 0.000 1.020 70 S CB 0.248 63.515 63.200 0.112 0.000 1.127 70 S HN 0.286 nan 8.310 nan 0.000 0.537 71 S N 0.776 116.526 115.700 0.084 0.000 2.568 71 S HA 0.137 4.606 4.470 -0.000 0.000 0.282 71 S C 1.387 175.836 174.600 -0.252 0.000 1.338 71 S CA -0.329 57.862 58.200 -0.016 0.000 1.045 71 S CB 0.354 63.551 63.200 -0.004 0.000 0.873 71 S HN 0.717 nan 8.310 nan 0.000 0.516 72 T N 3.137 117.438 114.554 -0.422 0.000 2.778 72 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 72 T C 1.750 176.191 174.700 -0.433 0.000 1.050 72 T CA 1.747 63.385 62.100 -0.770 0.000 1.137 72 T CB -0.456 68.192 68.868 -0.367 0.000 0.860 72 T HN 0.787 nan 8.240 nan 0.000 0.468 73 N N 1.474 120.054 118.700 -0.200 0.000 2.457 73 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 73 N C 1.682 177.171 175.510 -0.035 0.000 1.050 73 N CA 1.407 54.404 53.050 -0.090 0.000 0.906 73 N CB -1.042 37.414 38.487 -0.051 0.000 0.968 73 N HN 0.555 nan 8.380 nan 0.000 0.445 74 T N -3.369 111.173 114.554 -0.020 0.000 3.067 74 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 74 T C 1.496 176.271 174.700 0.125 0.000 1.105 74 T CA 0.330 62.464 62.100 0.058 0.000 1.104 74 T CB -0.684 68.229 68.868 0.075 0.000 0.925 74 T HN 0.297 nan 8.240 nan 0.000 0.498 75 H N 0.934 119.998 119.070 -0.010 0.000 2.289 75 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 75 H C 2.773 178.086 175.328 -0.025 0.000 1.091 75 H CA 1.257 57.290 56.048 -0.026 0.000 1.274 75 H CB -0.155 29.586 29.762 -0.035 0.000 1.364 75 H HN 0.416 nan 8.280 nan 0.000 0.490 76 S N 0.129 115.903 115.700 0.124 0.000 2.359 76 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 76 S C 2.168 176.797 174.600 0.048 0.000 1.035 76 S CA 1.812 60.051 58.200 0.065 0.000 1.018 76 S CB -0.162 63.068 63.200 0.049 0.000 0.876 76 S HN 0.600 nan 8.310 nan 0.000 0.448 77 E N 0.671 120.904 120.200 0.056 0.000 2.028 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 77 E C 2.105 178.727 176.600 0.037 0.000 0.988 77 E CA 1.456 57.894 56.400 0.064 0.000 0.799 77 E CB -0.545 29.212 29.700 0.094 0.000 0.755 77 E HN 0.582 nan 8.360 nan 0.000 0.447 78 L N 0.738 121.957 121.223 -0.007 0.000 2.131 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 78 L C 2.585 179.420 176.870 -0.060 0.000 1.092 78 L CA 0.708 55.493 54.840 -0.092 0.000 0.759 78 L CB -0.371 41.627 42.059 -0.102 0.000 0.903 78 L HN 0.142 nan 8.230 nan 0.000 0.435 79 V N -0.032 119.864 119.914 -0.029 0.000 2.453 79 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 79 V C 2.283 178.372 176.094 -0.008 0.000 1.048 79 V CA 1.451 63.733 62.300 -0.030 0.000 1.049 79 V CB -0.082 31.720 31.823 -0.036 0.000 0.672 79 V HN 0.306 nan 8.190 nan 0.000 0.457 80 I N 0.467 121.042 120.570 0.007 0.000 2.315 80 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 80 I C 2.595 178.724 176.117 0.021 0.000 1.117 80 I CA 1.302 62.612 61.300 0.017 0.000 1.404 80 I CB -0.461 37.555 38.000 0.027 0.000 1.071 80 I HN 0.284 nan 8.210 nan 0.000 0.419 81 A N -0.274 122.562 122.820 0.026 0.000 1.969 81 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 81 A C 2.377 179.961 177.584 0.000 0.000 1.169 81 A CA 1.537 53.595 52.037 0.035 0.000 0.635 81 A CB -1.014 18.011 19.000 0.042 0.000 0.810 81 A HN 0.533 nan 8.150 nan 0.000 0.445 82 C N -1.263 118.025 119.300 -0.019 0.000 2.457 82 C HA 0.184 4.644 4.460 -0.000 0.000 0.278 82 C C 3.262 178.243 174.990 -0.014 0.000 1.309 82 C CA 0.443 59.450 59.018 -0.019 0.000 1.735 82 C CB -1.171 26.562 27.740 -0.012 0.000 1.992 82 C HN 0.713 nan 8.230 nan 0.000 0.493 83 A N 0.653 123.470 122.820 -0.004 0.000 1.933 83 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 83 A C 2.067 179.647 177.584 -0.008 0.000 1.175 83 A CA 1.683 53.718 52.037 -0.003 0.000 0.628 83 A CB -0.297 18.707 19.000 0.007 0.000 0.814 83 A HN 0.461 nan 8.150 nan 0.000 0.444 84 K N -0.188 120.213 120.400 0.001 0.000 2.155 84 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 84 K C 1.692 178.289 176.600 -0.005 0.000 1.052 84 K CA 1.239 57.528 56.287 0.004 0.000 0.948 84 K CB -0.689 31.822 32.500 0.017 0.000 0.728 84 K HN 0.426 nan 8.250 nan 0.000 0.448 85 A N 0.830 123.644 122.820 -0.010 0.000 2.337 85 A HA 0.088 4.408 4.320 -0.000 0.000 0.227 85 A C -0.244 177.317 177.584 -0.038 0.000 1.259 85 A CA -0.128 51.898 52.037 -0.017 0.000 0.870 85 A CB -0.377 18.614 19.000 -0.013 0.000 0.927 85 A HN 0.303 nan 8.150 nan 0.000 0.497 86 K N -0.143 120.227 120.400 -0.050 0.000 3.148 86 K HA -0.139 4.180 4.320 -0.000 0.000 0.267 86 K C -0.930 175.583 176.600 -0.145 0.000 0.996 86 K CA 0.696 56.928 56.287 -0.093 0.000 0.737 86 K CB -1.023 31.430 32.500 -0.079 0.000 1.308 86 K HN 0.282 nan 8.250 nan 0.000 0.470 87 K N 1.409 121.741 120.400 -0.113 0.000 2.244 87 K HA 0.291 4.611 4.320 -0.000 0.000 0.260 87 K C -0.020 176.538 176.600 -0.070 0.000 0.951 87 K CA -0.655 55.571 56.287 -0.101 0.000 0.826 87 K CB 0.827 33.315 32.500 -0.020 0.000 1.108 87 K HN 0.131 nan 8.250 nan 0.000 0.433 88 H N 0.770 119.894 119.070 0.089 0.000 2.928 88 H HA 0.091 4.647 4.556 -0.000 0.000 0.338 88 H C -0.173 175.306 175.328 0.252 0.000 1.047 88 H CA 0.083 56.228 56.048 0.162 0.000 1.435 88 H CB 1.002 30.843 29.762 0.131 0.000 1.428 88 H HN 0.149 nan 8.280 nan 0.000 0.590 89 V N 5.891 126.035 119.914 0.382 0.000 2.638 89 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 89 V C -1.287 174.848 176.094 0.069 0.000 1.052 89 V CA -0.903 61.517 62.300 0.200 0.000 0.885 89 V CB 1.690 33.550 31.823 0.062 0.000 0.999 89 V HN 0.578 nan 8.190 nan 0.000 0.424 90 F N 7.372 127.067 119.950 -0.425 0.000 2.436 90 F HA 0.725 5.251 4.527 -0.000 0.000 0.340 90 F C -0.278 175.275 175.800 -0.412 0.000 1.113 90 F CA -0.370 57.186 58.000 -0.742 0.000 1.022 90 F CB 1.167 39.259 39.000 -1.515 0.000 1.128 90 F HN 0.713 nan 8.300 nan 0.000 0.466 91 C N 7.617 126.355 119.300 -0.935 0.000 2.345 91 C HA 0.449 4.909 4.460 -0.000 0.000 0.323 91 C C -0.136 174.333 174.990 -0.869 0.000 1.276 91 C CA -0.582 57.994 59.018 -0.736 0.000 1.543 91 C CB 0.271 27.709 27.740 -0.503 0.000 2.211 91 C HN 0.858 nan 8.230 nan 0.000 0.493 92 E N 3.350 123.225 120.200 -0.541 0.000 2.415 92 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 92 E C 0.072 176.598 176.600 -0.123 0.000 1.038 92 E CA 0.246 56.526 56.400 -0.200 0.000 0.921 92 E CB 0.627 30.387 29.700 0.100 0.000 0.950 92 E HN 0.630 nan 8.360 nan 0.000 0.438 93 K N 4.148 124.529 120.400 -0.031 0.000 2.524 93 K HA 0.029 4.349 4.320 -0.000 0.000 0.279 93 K C -2.333 174.362 176.600 0.159 0.000 0.993 93 K CA -0.674 55.617 56.287 0.006 0.000 1.030 93 K CB 0.082 32.653 32.500 0.119 0.000 0.891 93 K HN 0.230 nan 8.250 nan 0.000 0.488 94 P HA 0.164 nan 4.420 nan 0.000 0.285 94 P C 1.101 178.469 177.300 0.114 0.000 1.280 94 P CA -0.653 62.479 63.100 0.052 0.000 0.862 94 P CB 1.001 32.735 31.700 0.056 0.000 1.153 95 L N -0.242 120.983 121.223 0.004 0.000 1.971 95 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 95 L C 1.458 178.403 176.870 0.125 0.000 1.072 95 L CA 2.069 56.930 54.840 0.034 0.000 0.758 95 L CB -0.566 41.471 42.059 -0.037 0.000 0.889 95 L HN 0.562 nan 8.230 nan 0.000 0.433 96 S N -2.833 112.905 115.700 0.064 0.000 2.587 96 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 96 S C -0.050 174.572 174.600 0.037 0.000 1.154 96 S CA -0.793 57.432 58.200 0.041 0.000 0.824 96 S CB 0.939 64.167 63.200 0.047 0.000 1.118 96 S HN 0.124 nan 8.310 nan 0.000 0.462 97 L N 1.849 123.090 121.223 0.030 0.000 2.554 97 L HA 0.296 4.636 4.340 -0.000 0.000 0.226 97 L C 0.848 177.822 176.870 0.172 0.000 1.137 97 L CA 0.210 55.089 54.840 0.066 0.000 0.863 97 L CB -0.261 41.821 42.059 0.039 0.000 0.985 97 L HN 0.517 nan 8.230 nan 0.000 0.451 98 N N 0.763 119.533 118.700 0.117 0.000 2.446 98 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 98 N C 0.528 176.093 175.510 0.092 0.000 0.975 98 N CA -0.280 52.832 53.050 0.103 0.000 0.928 98 N CB 2.103 40.620 38.487 0.050 0.000 1.160 98 N HN -0.039 nan 8.380 nan 0.000 0.495 99 L N 4.740 126.024 121.223 0.101 0.000 2.131 99 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 99 L C 2.080 178.971 176.870 0.035 0.000 1.092 99 L CA 1.899 56.785 54.840 0.077 0.000 0.759 99 L CB -0.324 41.764 42.059 0.048 0.000 0.903 99 L HN 0.740 nan 8.230 nan 0.000 0.435 100 A N -0.935 121.896 122.820 0.018 0.000 1.873 100 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 100 A C 1.966 179.560 177.584 0.016 0.000 1.186 100 A CA 1.636 53.679 52.037 0.009 0.000 0.616 100 A CB -0.727 18.273 19.000 -0.001 0.000 0.823 100 A HN 0.451 nan 8.150 nan 0.000 0.442 101 D N -0.009 120.404 120.400 0.022 0.000 2.106 101 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 101 D C 2.063 178.378 176.300 0.026 0.000 0.997 101 D CA 1.633 55.648 54.000 0.025 0.000 0.834 101 D CB -0.728 40.090 40.800 0.031 0.000 0.956 101 D HN 0.172 nan 8.370 nan 0.000 0.448 102 V N 1.406 121.339 119.914 0.032 0.000 2.282 102 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 102 V C 1.993 178.099 176.094 0.019 0.000 1.057 102 V CA 1.951 64.267 62.300 0.027 0.000 1.032 102 V CB -0.414 31.431 31.823 0.037 0.000 0.645 102 V HN 0.120 nan 8.190 nan 0.000 0.447 103 D N -0.836 119.576 120.400 0.020 0.000 2.144 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 103 D C 2.365 178.673 176.300 0.013 0.000 0.984 103 D CA 1.146 55.155 54.000 0.015 0.000 0.834 103 D CB -0.149 40.658 40.800 0.012 0.000 0.955 103 D HN 0.330 nan 8.370 nan 0.000 0.465 104 R N -0.254 120.255 120.500 0.014 0.000 2.062 104 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 104 R C 2.498 178.806 176.300 0.013 0.000 1.136 104 R CA 0.972 57.080 56.100 0.013 0.000 0.948 104 R CB -0.068 30.241 30.300 0.014 0.000 0.845 104 R HN 0.113 nan 8.270 nan 0.000 0.430 105 M N 0.009 119.617 119.600 0.013 0.000 2.082 105 M HA -0.245 4.234 4.480 -0.000 0.000 0.258 105 M C 2.184 178.490 176.300 0.009 0.000 1.069 105 M CA 1.837 57.143 55.300 0.009 0.000 1.102 105 M CB -0.400 32.202 32.600 0.003 0.000 1.336 105 M HN 0.183 nan 8.290 nan 0.000 0.404 106 I N -0.311 120.265 120.570 0.009 0.000 2.226 106 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 106 I C 2.574 178.700 176.117 0.016 0.000 1.100 106 I CA 1.509 62.816 61.300 0.012 0.000 1.374 106 I CB -0.530 37.477 38.000 0.012 0.000 1.057 106 I HN 0.404 nan 8.210 nan 0.000 0.413 107 E N 1.045 121.254 120.200 0.014 0.000 2.031 107 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 107 E C 2.086 178.695 176.600 0.015 0.000 0.994 107 E CA 1.272 57.681 56.400 0.014 0.000 0.800 107 E CB 0.101 29.808 29.700 0.012 0.000 0.752 107 E HN 0.347 nan 8.360 nan 0.000 0.447 108 E N 0.032 120.241 120.200 0.014 0.000 2.077 108 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 108 E C 2.365 178.975 176.600 0.016 0.000 0.989 108 E CA 1.877 58.285 56.400 0.014 0.000 0.800 108 E CB -0.571 29.137 29.700 0.014 0.000 0.746 108 E HN 0.537 nan 8.360 nan 0.000 0.452 109 T N -0.405 114.162 114.554 0.021 0.000 2.821 109 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 109 T C 1.946 176.668 174.700 0.036 0.000 1.046 109 T CA 1.414 63.532 62.100 0.031 0.000 1.139 109 T CB -0.069 68.825 68.868 0.042 0.000 0.871 109 T HN 0.039 nan 8.240 nan 0.000 0.454 110 K N 1.177 121.597 120.400 0.033 0.000 2.057 110 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 110 K C 2.512 179.128 176.600 0.026 0.000 1.049 110 K CA 1.308 57.614 56.287 0.033 0.000 0.931 110 K CB -0.185 32.331 32.500 0.027 0.000 0.714 110 K HN 0.352 nan 8.250 nan 0.000 0.440 111 K N 0.105 120.517 120.400 0.020 0.000 2.001 111 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 111 K C 1.743 178.350 176.600 0.012 0.000 1.050 111 K CA 1.668 57.964 56.287 0.014 0.000 0.934 111 K CB -0.222 32.285 32.500 0.011 0.000 0.718 111 K HN 0.225 nan 8.250 nan 0.000 0.443 112 A N 0.815 123.640 122.820 0.009 0.000 2.239 112 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 112 A C 0.254 177.838 177.584 -0.000 0.000 1.171 112 A CA 1.182 53.219 52.037 -0.001 0.000 0.768 112 A CB -0.509 18.485 19.000 -0.010 0.000 0.790 112 A HN 0.679 nan 8.150 nan 0.000 0.478 113 D N -1.350 119.061 120.400 0.019 0.000 2.689 113 D HA -0.134 4.506 4.640 -0.000 0.000 0.237 113 D C -0.031 176.303 176.300 0.057 0.000 1.148 113 D CA 0.870 54.893 54.000 0.038 0.000 0.656 113 D CB -1.619 39.200 40.800 0.032 0.000 1.050 113 D HN 0.786 nan 8.370 nan 0.000 0.426 114 V N -2.000 117.953 119.914 0.064 0.000 2.919 114 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 114 V C 1.010 177.254 176.094 0.250 0.000 1.077 114 V CA -1.249 61.124 62.300 0.121 0.000 0.977 114 V CB 1.755 33.568 31.823 -0.017 0.000 1.039 114 V HN 0.150 nan 8.190 nan 0.000 0.441 115 I N 2.677 123.534 120.570 0.478 0.000 2.618 115 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 115 I C -0.304 175.994 176.117 0.303 0.000 1.146 115 I CA 0.164 61.663 61.300 0.332 0.000 1.425 115 I CB 1.178 39.347 38.000 0.283 0.000 1.383 115 I HN 0.559 nan 8.210 nan 0.000 0.562 116 L N 8.867 130.214 121.223 0.207 0.000 2.318 116 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 116 L C -1.317 175.636 176.870 0.138 0.000 1.008 116 L CA -0.009 54.917 54.840 0.143 0.000 0.846 116 L CB 0.816 42.906 42.059 0.052 0.000 1.220 116 L HN 0.349 nan 8.230 nan 0.000 0.423 117 F N 3.897 123.840 119.950 -0.011 0.000 2.404 117 F HA 0.512 5.039 4.527 -0.000 0.000 0.354 117 F C 0.343 175.918 175.800 -0.376 0.000 1.122 117 F CA -0.328 57.638 58.000 -0.057 0.000 1.080 117 F CB 1.118 40.189 39.000 0.120 0.000 1.131 117 F HN 0.522 nan 8.300 nan 0.000 0.471 118 T N 4.466 118.863 114.554 -0.261 0.000 2.832 118 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 118 T C 0.809 175.289 174.700 -0.366 0.000 0.968 118 T CA -0.219 61.616 62.100 -0.443 0.000 1.107 118 T CB 1.200 69.743 68.868 -0.542 0.000 0.916 118 T HN 0.824 nan 8.240 nan 0.000 0.517 119 G N 2.381 110.832 108.800 -0.582 0.000 3.284 119 G HA2 0.260 4.220 3.960 -0.000 0.000 0.251 119 G HA3 0.260 4.220 3.960 -0.000 0.000 0.251 119 G C -0.280 174.690 174.900 0.117 0.000 0.913 119 G CA -0.376 44.622 45.100 -0.170 0.000 1.947 119 G HN 0.600 nan 8.290 nan 0.000 0.635 120 F N 2.023 122.140 119.950 0.279 0.000 2.499 120 F HA 0.134 4.661 4.527 0.000 0.000 0.353 120 F C 1.718 177.730 175.800 0.353 0.000 1.196 120 F CA -2.111 56.055 58.000 0.277 0.000 1.244 120 F CB 0.147 39.232 39.000 0.142 0.000 1.577 120 F HN 0.415 nan 8.300 nan 0.000 0.614 121 N N 2.127 121.117 118.700 0.485 0.000 2.364 121 N HA -0.201 4.539 4.740 -0.000 0.000 0.183 121 N C 1.458 177.128 175.510 0.266 0.000 1.022 121 N CA 1.000 54.257 53.050 0.346 0.000 0.883 121 N CB -0.174 38.235 38.487 -0.131 0.000 0.965 121 N HN 0.463 nan 8.380 nan 0.000 0.438 122 R N 0.574 121.183 120.500 0.181 0.000 2.148 122 R HA 0.116 4.456 4.340 -0.000 0.000 0.227 122 R C 2.145 178.550 176.300 0.174 0.000 1.103 122 R CA 0.601 56.810 56.100 0.182 0.000 0.983 122 R CB -0.179 30.234 30.300 0.189 0.000 0.874 122 R HN 0.307 nan 8.270 nan 0.000 0.451 123 R N -0.141 120.332 120.500 -0.045 0.000 2.249 123 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 123 R C 0.706 176.710 176.300 -0.493 0.000 1.121 123 R CA 1.021 56.823 56.100 -0.498 0.000 0.997 123 R CB -0.053 29.568 30.300 -1.132 0.000 0.867 123 R HN 0.224 nan 8.270 nan 0.000 0.465 124 F N 0.134 120.131 119.950 0.078 0.000 2.653 124 F HA 0.132 4.659 4.527 -0.000 0.000 0.304 124 F C 0.785 176.604 175.800 0.031 0.000 1.092 124 F CA -0.772 57.277 58.000 0.082 0.000 1.279 124 F CB 0.166 39.223 39.000 0.095 0.000 1.044 124 F HN -0.123 nan 8.300 nan 0.000 0.564 125 D N 1.797 122.258 120.400 0.101 0.000 2.425 125 D HA -0.049 4.591 4.640 -0.000 0.000 0.247 125 D C 1.572 177.818 176.300 -0.089 0.000 1.147 125 D CA 0.105 54.053 54.000 -0.086 0.000 0.879 125 D CB 0.890 41.497 40.800 -0.321 0.000 1.179 125 D HN 0.198 nan 8.370 nan 0.000 0.456 126 R N 3.820 124.250 120.500 -0.117 0.000 2.096 126 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 126 R C 1.176 177.420 176.300 -0.094 0.000 1.127 126 R CA 1.090 57.150 56.100 -0.068 0.000 0.968 126 R CB 0.047 30.304 30.300 -0.071 0.000 0.861 126 R HN 0.518 nan 8.270 nan 0.000 0.440 127 N N -0.020 118.551 118.700 -0.215 0.000 2.216 127 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 127 N C 1.597 177.100 175.510 -0.012 0.000 1.017 127 N CA 1.085 54.028 53.050 -0.179 0.000 0.861 127 N CB -0.306 37.994 38.487 -0.312 0.000 0.986 127 N HN 0.158 nan 8.380 nan 0.000 0.428 128 F N 1.777 121.707 119.950 -0.032 0.000 2.186 128 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 128 F C 2.427 178.250 175.800 0.039 0.000 1.090 128 F CA 0.428 58.429 58.000 0.001 0.000 1.307 128 F CB -0.799 38.219 39.000 0.029 0.000 1.019 128 F HN -0.003 nan 8.300 nan 0.000 0.489 129 K N 0.723 121.255 120.400 0.220 0.000 2.057 129 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 129 K C 2.226 178.867 176.600 0.068 0.000 1.049 129 K CA 1.454 57.836 56.287 0.158 0.000 0.931 129 K CB -0.054 32.518 32.500 0.119 0.000 0.714 129 K HN -0.072 nan 8.250 nan 0.000 0.440 130 K N 1.072 121.499 120.400 0.046 0.000 2.032 130 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 130 K C 1.986 178.589 176.600 0.005 0.000 1.048 130 K CA 1.548 57.844 56.287 0.015 0.000 0.927 130 K CB -0.458 32.043 32.500 0.001 0.000 0.712 130 K HN 0.270 nan 8.250 nan 0.000 0.441 131 L N 0.593 121.830 121.223 0.024 0.000 2.017 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 131 L C 2.440 179.281 176.870 -0.048 0.000 1.073 131 L CA 1.676 56.519 54.840 0.006 0.000 0.745 131 L CB -0.446 41.638 42.059 0.041 0.000 0.894 131 L HN 0.197 nan 8.230 nan 0.000 0.432 132 K N 0.431 120.782 120.400 -0.082 0.000 2.032 132 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 132 K C 1.823 178.315 176.600 -0.181 0.000 1.048 132 K CA 2.323 58.472 56.287 -0.230 0.000 0.927 132 K CB -0.209 31.995 32.500 -0.493 0.000 0.712 132 K HN 0.556 nan 8.250 nan 0.000 0.441 133 E N -0.071 120.063 120.200 -0.109 0.000 2.077 133 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 133 E C 2.025 178.587 176.600 -0.063 0.000 0.989 133 E CA 1.126 57.481 56.400 -0.074 0.000 0.800 133 E CB -0.169 29.511 29.700 -0.033 0.000 0.746 133 E HN 0.421 nan 8.360 nan 0.000 0.452 134 A N 0.959 123.748 122.820 -0.052 0.000 1.908 134 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 134 A C 2.504 180.049 177.584 -0.064 0.000 1.181 134 A CA 1.286 53.295 52.037 -0.046 0.000 0.627 134 A CB -0.687 18.295 19.000 -0.030 0.000 0.818 134 A HN 0.125 nan 8.150 nan 0.000 0.445 135 V N -0.064 119.799 119.914 -0.084 0.000 2.307 135 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 135 V C 2.528 178.560 176.094 -0.105 0.000 1.045 135 V CA 2.258 64.496 62.300 -0.102 0.000 1.024 135 V CB -0.677 31.072 31.823 -0.124 0.000 0.651 135 V HN 0.797 nan 8.190 nan 0.000 0.449 136 E N 0.350 120.484 120.200 -0.111 0.000 2.153 136 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 136 E C 1.737 178.294 176.600 -0.071 0.000 0.988 136 E CA 1.307 57.648 56.400 -0.097 0.000 0.811 136 E CB -0.070 29.568 29.700 -0.104 0.000 0.746 136 E HN 0.565 nan 8.360 nan 0.000 0.466 137 N N -0.433 118.229 118.700 -0.063 0.000 2.550 137 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 137 N C 0.937 176.417 175.510 -0.050 0.000 1.110 137 N CA 1.090 54.111 53.050 -0.048 0.000 0.912 137 N CB 0.651 39.114 38.487 -0.040 0.000 0.968 137 N HN 0.377 nan 8.380 nan 0.000 0.448 138 G N -1.076 107.686 108.800 -0.063 0.000 2.176 138 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 138 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 138 G C 1.118 175.976 174.900 -0.070 0.000 0.986 138 G CA 0.668 45.728 45.100 -0.067 0.000 0.643 138 G HN 0.321 nan 8.290 nan 0.000 0.522 139 T N 0.775 115.291 114.554 -0.064 0.000 2.803 139 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 139 T C 2.017 176.675 174.700 -0.071 0.000 1.052 139 T CA 1.806 63.873 62.100 -0.056 0.000 1.136 139 T CB -0.170 68.672 68.868 -0.042 0.000 0.864 139 T HN 1.126 nan 8.240 nan 0.000 0.467 140 I N -1.354 119.157 120.570 -0.098 0.000 3.927 140 I HA 0.631 4.800 4.170 -0.000 0.000 0.332 140 I C 1.079 177.078 176.117 -0.197 0.000 1.485 140 I CA -0.753 60.465 61.300 -0.136 0.000 1.131 140 I CB -0.575 37.346 38.000 -0.133 0.000 1.092 140 I HN 0.199 nan 8.210 nan 0.000 0.410 141 G N 1.931 110.638 108.800 -0.156 0.000 2.547 141 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.271 141 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.271 141 G C -0.145 174.639 174.900 -0.192 0.000 1.209 141 G CA 0.283 45.285 45.100 -0.165 0.000 0.959 141 G HN 0.653 nan 8.290 nan 0.000 0.563 142 K N 2.590 122.858 120.400 -0.220 0.000 2.312 142 K HA 0.567 4.887 4.320 -0.000 0.000 0.287 142 K C -2.302 174.115 176.600 -0.304 0.000 1.062 142 K CA -1.588 54.590 56.287 -0.181 0.000 0.934 142 K CB 0.868 33.333 32.500 -0.059 0.000 1.027 142 K HN 0.253 nan 8.250 nan 0.000 0.478 143 P HA 0.078 nan 4.420 nan 0.000 0.267 143 P C -0.516 176.759 177.300 -0.042 0.000 1.205 143 P CA 0.166 63.138 63.100 -0.213 0.000 0.765 143 P CB 0.677 32.264 31.700 -0.189 0.000 0.828 144 H N 0.343 119.335 119.070 -0.130 0.000 2.430 144 H HA 0.237 4.793 4.556 -0.000 0.000 0.297 144 H C -0.057 175.328 175.328 0.096 0.000 1.016 144 H CA -0.064 55.976 56.048 -0.013 0.000 1.294 144 H CB 0.779 30.547 29.762 0.011 0.000 1.465 144 H HN 0.096 nan 8.280 nan 0.000 0.547 145 V N 2.232 122.323 119.914 0.296 0.000 2.623 145 V HA 0.179 4.299 4.120 -0.000 0.000 0.304 145 V C -1.187 175.013 176.094 0.176 0.000 1.054 145 V CA -0.769 61.683 62.300 0.254 0.000 0.882 145 V CB 2.607 34.606 31.823 0.294 0.000 1.002 145 V HN 0.086 nan 8.190 nan 0.000 0.424 146 L N 5.631 126.937 121.223 0.138 0.000 2.307 146 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 146 L C -0.319 176.629 176.870 0.129 0.000 1.023 146 L CA 0.033 54.937 54.840 0.108 0.000 0.810 146 L CB 1.251 43.365 42.059 0.092 0.000 1.231 146 L HN 0.524 nan 8.230 nan 0.000 0.423 147 R N 6.249 126.813 120.500 0.107 0.000 2.480 147 R HA 0.612 4.952 4.340 -0.000 0.000 0.306 147 R C -1.333 175.012 176.300 0.074 0.000 0.958 147 R CA -0.487 55.671 56.100 0.097 0.000 0.861 147 R CB 1.638 31.998 30.300 0.099 0.000 1.171 147 R HN 0.712 nan 8.270 nan 0.000 0.445 148 I N 1.768 122.370 120.570 0.053 0.000 2.466 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 148 I C -0.256 175.879 176.117 0.029 0.000 1.026 148 I CA -0.538 60.768 61.300 0.010 0.000 1.078 148 I CB 2.625 40.602 38.000 -0.039 0.000 1.249 148 I HN 0.293 nan 8.210 nan 0.000 0.429 149 T N 3.999 118.583 114.554 0.051 0.000 2.792 149 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 149 T C -0.419 174.320 174.700 0.065 0.000 0.990 149 T CA -0.504 61.638 62.100 0.069 0.000 0.960 149 T CB 1.349 70.287 68.868 0.116 0.000 0.939 149 T HN 0.476 nan 8.240 nan 0.000 0.439 150 S N 3.491 119.220 115.700 0.048 0.000 2.779 150 S HA 0.511 4.981 4.470 -0.000 0.000 0.293 150 S C -0.448 174.184 174.600 0.054 0.000 1.150 150 S CA -0.895 57.342 58.200 0.062 0.000 1.057 150 S CB 1.019 64.243 63.200 0.041 0.000 1.021 150 S HN 0.523 nan 8.310 nan 0.000 0.485 151 R N 1.749 122.286 120.500 0.061 0.000 2.561 151 R HA 0.519 4.859 4.340 -0.000 0.000 0.297 151 R C -1.437 174.842 176.300 -0.035 0.000 0.969 151 R CA -0.923 55.171 56.100 -0.010 0.000 0.879 151 R CB 1.431 31.696 30.300 -0.058 0.000 1.178 151 R HN 0.415 nan 8.270 nan 0.000 0.445 152 D N 2.709 123.058 120.400 -0.085 0.000 2.277 152 D HA 0.193 4.833 4.640 -0.000 0.000 0.250 152 D C -1.573 174.477 176.300 -0.418 0.000 1.032 152 D CA -2.052 51.814 54.000 -0.223 0.000 0.947 152 D CB 1.394 42.152 40.800 -0.070 0.000 1.159 152 D HN 0.150 nan 8.370 nan 0.000 0.460 153 P HA 0.083 nan 4.420 nan 0.000 0.225 153 P C -0.484 176.585 177.300 -0.385 0.000 1.156 153 P CA 0.781 63.475 63.100 -0.678 0.000 0.787 153 P CB 0.560 31.535 31.700 -1.208 0.000 0.802 154 A N -1.219 121.430 122.820 -0.284 0.000 2.606 154 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 154 A C -3.061 174.471 177.584 -0.087 0.000 1.082 154 A CA -1.577 50.373 52.037 -0.144 0.000 0.685 154 A CB 0.514 19.455 19.000 -0.098 0.000 1.284 154 A HN -0.225 nan 8.150 nan 0.000 0.408 155 P HA 0.471 nan 4.420 nan 0.000 0.277 155 P C -2.462 174.837 177.300 -0.003 0.000 1.240 155 P CA -0.914 62.178 63.100 -0.013 0.000 0.798 155 P CB -0.130 31.567 31.700 -0.004 0.000 0.979 156 P HA 0.308 nan 4.420 nan 0.000 0.274 156 P C -2.521 174.807 177.300 0.045 0.000 1.256 156 P CA -1.653 61.440 63.100 -0.011 0.000 0.795 156 P CB -1.230 30.436 31.700 -0.057 0.000 1.038 157 P HA -0.016 nan 4.420 nan 0.000 0.267 157 P C 1.135 178.499 177.300 0.106 0.000 1.201 157 P CA -0.188 62.948 63.100 0.060 0.000 0.775 157 P CB 0.166 31.896 31.700 0.050 0.000 0.854 158 L N 1.995 123.259 121.223 0.069 0.000 2.043 158 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 158 L C 1.703 178.610 176.870 0.062 0.000 1.075 158 L CA 2.017 56.892 54.840 0.058 0.000 0.752 158 L CB -1.390 40.690 42.059 0.034 0.000 0.891 158 L HN 0.401 nan 8.230 nan 0.000 0.432 159 D N -2.174 118.268 120.400 0.069 0.000 2.144 159 D HA -0.249 4.390 4.640 -0.000 0.000 0.199 159 D C 2.090 178.428 176.300 0.064 0.000 0.984 159 D CA 1.121 55.154 54.000 0.055 0.000 0.834 159 D CB -0.164 40.670 40.800 0.058 0.000 0.955 159 D HN 0.407 nan 8.370 nan 0.000 0.465 160 Y N 1.258 121.557 120.300 -0.003 0.000 2.163 160 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 160 Y C 2.240 178.139 175.900 -0.002 0.000 1.136 160 Y CA 1.211 59.309 58.100 -0.003 0.000 1.147 160 Y CB -0.383 38.076 38.460 -0.001 0.000 0.987 160 Y HN -0.129 nan 8.280 nan 0.000 0.509 161 I N 0.255 120.866 120.570 0.067 0.000 2.194 161 I HA -0.380 3.790 4.170 -0.000 0.000 0.246 161 I C 2.465 178.521 176.117 -0.102 0.000 1.093 161 I CA 1.640 62.926 61.300 -0.023 0.000 1.355 161 I CB -0.395 37.634 38.000 0.048 0.000 1.046 161 I HN 0.201 nan 8.210 nan 0.000 0.413 162 R N 0.083 120.543 120.500 -0.066 0.000 2.127 162 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 162 R C 1.752 177.998 176.300 -0.091 0.000 1.134 162 R CA 1.771 57.836 56.100 -0.059 0.000 0.975 162 R CB -0.303 29.979 30.300 -0.031 0.000 0.865 162 R HN 0.444 nan 8.270 nan 0.000 0.447 163 V N -1.655 118.166 119.914 -0.155 0.000 3.271 163 V HA 0.156 4.276 4.120 -0.000 0.000 0.327 163 V C 1.441 177.386 176.094 -0.248 0.000 1.389 163 V CA 0.483 62.686 62.300 -0.162 0.000 1.156 163 V CB 0.709 32.450 31.823 -0.136 0.000 1.103 163 V HN 0.177 nan 8.190 nan 0.000 0.453 164 S N 0.141 115.648 115.700 -0.322 0.000 2.496 164 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 164 S C 1.870 176.371 174.600 -0.164 0.000 0.996 164 S CA 1.115 59.093 58.200 -0.370 0.000 0.927 164 S CB 0.048 63.009 63.200 -0.398 0.000 0.774 164 S HN 1.850 nan 8.310 nan 0.000 0.524 165 G N 0.228 108.968 108.800 -0.099 0.000 2.175 165 G HA2 0.261 4.221 3.960 -0.000 0.000 0.244 165 G HA3 0.261 4.221 3.960 -0.000 0.000 0.244 165 G C 0.947 175.844 174.900 -0.005 0.000 0.982 165 G CA 0.024 45.105 45.100 -0.032 0.000 0.641 165 G HN 1.947 nan 8.290 nan 0.000 0.527 166 G N -1.339 107.443 108.800 -0.031 0.000 2.690 166 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 166 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 166 G C 0.733 175.588 174.900 -0.074 0.000 1.277 166 G CA 0.007 45.089 45.100 -0.029 0.000 0.799 166 G HN 1.275 nan 8.290 nan 0.000 0.613 167 I N 0.047 120.498 120.570 -0.198 0.000 2.315 167 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 167 I C 2.417 178.362 176.117 -0.287 0.000 1.125 167 I CA 2.044 63.167 61.300 -0.296 0.000 1.392 167 I CB -0.165 37.541 38.000 -0.490 0.000 1.065 167 I HN 0.498 nan 8.210 nan 0.000 0.424 168 F N -0.569 119.395 119.950 0.023 0.000 2.367 168 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 168 F C 1.869 177.722 175.800 0.089 0.000 1.094 168 F CA 0.659 58.706 58.000 0.079 0.000 1.409 168 F CB -0.448 38.621 39.000 0.116 0.000 1.064 168 F HN 0.036 nan 8.300 nan 0.000 0.528 169 L N -0.659 120.644 121.223 0.134 0.000 2.298 169 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 169 L C 1.781 178.672 176.870 0.035 0.000 1.084 169 L CA 1.398 56.255 54.840 0.028 0.000 0.816 169 L CB -0.740 41.273 42.059 -0.077 0.000 0.967 169 L HN -0.008 nan 8.230 nan 0.000 0.460 170 D N -1.849 118.571 120.400 0.032 0.000 2.277 170 D HA -0.084 4.556 4.640 -0.000 0.000 0.209 170 D C 2.092 178.456 176.300 0.107 0.000 0.970 170 D CA 0.747 54.789 54.000 0.070 0.000 0.874 170 D CB 0.545 41.390 40.800 0.075 0.000 0.982 170 D HN 0.171 nan 8.370 nan 0.000 0.504 171 M N -1.570 118.070 119.600 0.066 0.000 2.971 171 M HA 0.073 4.553 4.480 -0.000 0.000 0.238 171 M C 1.249 177.579 176.300 0.049 0.000 1.582 171 M CA 0.618 55.975 55.300 0.096 0.000 1.223 171 M CB 0.379 32.998 32.600 0.030 0.000 1.238 171 M HN -0.200 nan 8.290 nan 0.000 0.568 172 T N 1.902 116.424 114.554 -0.054 0.000 3.007 172 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 172 T C 1.697 176.238 174.700 -0.265 0.000 1.107 172 T CA 1.290 63.243 62.100 -0.245 0.000 1.118 172 T CB -0.590 68.079 68.868 -0.332 0.000 0.889 172 T HN 0.477 nan 8.240 nan 0.000 0.506 173 I N 0.952 121.528 120.570 0.010 0.000 2.145 173 I HA -0.376 3.794 4.170 -0.000 0.000 0.244 173 I C 2.268 178.291 176.117 -0.157 0.000 1.075 173 I CA 1.890 63.234 61.300 0.074 0.000 1.332 173 I CB -0.153 37.874 38.000 0.045 0.000 1.033 173 I HN 0.347 nan 8.210 nan 0.000 0.410 174 H N 0.660 119.670 119.070 -0.099 0.000 2.353 174 H HA -0.183 4.372 4.556 -0.000 0.000 0.300 174 H C 1.909 177.096 175.328 -0.236 0.000 1.090 174 H CA 1.924 57.851 56.048 -0.202 0.000 1.327 174 H CB -0.072 29.667 29.762 -0.039 0.000 1.383 174 H HN 0.456 nan 8.280 nan 0.000 0.508 175 D N 0.196 120.537 120.400 -0.100 0.000 2.117 175 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 175 D C 1.837 178.046 176.300 -0.151 0.000 0.982 175 D CA 0.817 54.713 54.000 -0.174 0.000 0.828 175 D CB -0.357 40.294 40.800 -0.247 0.000 0.967 175 D HN 0.258 nan 8.370 nan 0.000 0.464 176 F N 1.537 121.447 119.950 -0.066 0.000 2.091 176 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 176 F C 2.279 178.011 175.800 -0.113 0.000 1.103 176 F CA 1.191 59.145 58.000 -0.077 0.000 1.228 176 F CB -0.959 37.990 39.000 -0.086 0.000 0.984 176 F HN -0.035 nan 8.300 nan 0.000 0.477 177 D N -0.529 119.823 120.400 -0.080 0.000 2.117 177 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 177 D C 2.173 178.430 176.300 -0.072 0.000 0.987 177 D CA 1.083 54.949 54.000 -0.223 0.000 0.829 177 D CB -0.132 40.161 40.800 -0.845 0.000 0.961 177 D HN 0.096 nan 8.370 nan 0.000 0.460 178 M N 0.371 119.927 119.600 -0.073 0.000 2.159 178 M HA 0.019 4.499 4.480 -0.000 0.000 0.263 178 M C 1.908 178.264 176.300 0.093 0.000 1.063 178 M CA 1.689 57.001 55.300 0.019 0.000 1.110 178 M CB -0.539 32.009 32.600 -0.087 0.000 1.374 178 M HN 0.107 nan 8.290 nan 0.000 0.411 179 A N 0.153 123.037 122.820 0.107 0.000 1.902 179 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 179 A C 2.250 179.995 177.584 0.268 0.000 1.181 179 A CA 1.956 54.124 52.037 0.217 0.000 0.623 179 A CB -0.650 18.547 19.000 0.328 0.000 0.818 179 A HN 0.607 nan 8.150 nan 0.000 0.443 180 R N -2.281 118.364 120.500 0.242 0.000 2.092 180 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 180 R C 2.170 178.578 176.300 0.180 0.000 1.119 180 R CA 1.579 57.815 56.100 0.226 0.000 0.970 180 R CB -0.499 29.899 30.300 0.163 0.000 0.864 180 R HN 0.696 nan 8.270 nan 0.000 0.440 181 Y N 1.458 121.771 120.300 0.022 0.000 2.163 181 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 181 Y C 1.970 177.854 175.900 -0.027 0.000 1.136 181 Y CA 1.227 59.320 58.100 -0.012 0.000 1.147 181 Y CB -0.043 38.395 38.460 -0.038 0.000 0.987 181 Y HN -0.129 nan 8.280 nan 0.000 0.509 182 I N -0.139 120.375 120.570 -0.093 0.000 2.286 182 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 182 I C 2.023 178.026 176.117 -0.191 0.000 1.104 182 I CA 1.284 62.455 61.300 -0.215 0.000 1.397 182 I CB -1.027 36.903 38.000 -0.117 0.000 1.072 182 I HN 0.336 nan 8.210 nan 0.000 0.417 183 M N -0.131 119.378 119.600 -0.151 0.000 2.514 183 M HA 0.168 4.648 4.480 -0.000 0.000 0.258 183 M C 1.506 177.708 176.300 -0.165 0.000 1.119 183 M CA 0.810 55.958 55.300 -0.254 0.000 1.111 183 M CB -0.859 31.386 32.600 -0.592 0.000 1.390 183 M HN 0.412 nan 8.290 nan 0.000 0.475 184 G N 2.804 111.557 108.800 -0.077 0.000 2.198 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 184 G C -0.130 174.775 174.900 0.009 0.000 1.025 184 G CA 0.934 46.012 45.100 -0.037 0.000 0.769 184 G HN 0.617 nan 8.290 nan 0.000 0.507 185 E N -1.732 118.508 120.200 0.066 0.000 2.447 185 E HA 0.667 5.017 4.350 -0.000 0.000 0.279 185 E C -0.992 175.758 176.600 0.250 0.000 1.053 185 E CA -1.318 55.158 56.400 0.127 0.000 0.840 185 E CB 0.877 30.640 29.700 0.106 0.000 1.409 185 E HN -0.013 nan 8.360 nan 0.000 0.461 186 E N 0.480 120.800 120.200 0.199 0.000 2.319 186 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 186 E C -0.428 176.231 176.600 0.099 0.000 1.050 186 E CA -0.713 55.772 56.400 0.142 0.000 0.878 186 E CB 1.892 31.630 29.700 0.063 0.000 1.066 186 E HN 0.308 nan 8.360 nan 0.000 0.406 187 V N 2.810 122.668 119.914 -0.092 0.000 2.461 187 V HA 0.043 4.163 4.120 -0.000 0.000 0.275 187 V C 1.231 177.225 176.094 -0.166 0.000 1.047 187 V CA 0.124 62.224 62.300 -0.334 0.000 0.955 187 V CB 0.932 32.514 31.823 -0.403 0.000 0.988 187 V HN 0.645 nan 8.190 nan 0.000 0.471 188 E N 2.785 122.902 120.200 -0.139 0.000 2.340 188 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 188 E C 0.326 176.877 176.600 -0.083 0.000 0.961 188 E CA 0.162 56.516 56.400 -0.077 0.000 0.905 188 E CB 1.148 30.828 29.700 -0.034 0.000 0.884 188 E HN 0.759 nan 8.360 nan 0.000 0.491 189 E N 0.387 120.526 120.200 -0.101 0.000 2.356 189 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 189 E C -1.827 174.729 176.600 -0.073 0.000 0.904 189 E CA -0.553 55.805 56.400 -0.070 0.000 0.757 189 E CB 2.668 32.349 29.700 -0.032 0.000 1.232 189 E HN -0.196 nan 8.360 nan 0.000 0.442 190 V N 3.564 123.450 119.914 -0.047 0.000 2.789 190 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 190 V C -1.272 174.854 176.094 0.053 0.000 1.073 190 V CA -0.739 61.548 62.300 -0.021 0.000 0.921 190 V CB 1.753 33.517 31.823 -0.099 0.000 1.009 190 V HN 0.639 nan 8.190 nan 0.000 0.426 191 F N 3.981 123.905 119.950 -0.042 0.000 2.520 191 F HA 0.882 5.409 4.527 -0.000 0.000 0.322 191 F C -0.071 175.709 175.800 -0.033 0.000 1.103 191 F CA -0.411 57.565 58.000 -0.039 0.000 0.926 191 F CB 1.626 40.617 39.000 -0.015 0.000 1.154 191 F HN 0.616 nan 8.300 nan 0.000 0.453 192 A N 4.308 126.516 122.820 -1.021 0.000 2.435 192 A HA 0.683 5.003 4.320 -0.000 0.000 0.304 192 A C -1.845 175.264 177.584 -0.791 0.000 1.064 192 A CA -0.491 51.136 52.037 -0.682 0.000 0.727 192 A CB 1.642 20.242 19.000 -0.667 0.000 1.284 192 A HN 0.711 nan 8.150 nan 0.000 0.415 193 D N -0.683 119.572 120.400 -0.241 0.000 2.570 193 D HA 0.756 5.396 4.640 -0.000 0.000 0.244 193 D C -0.295 176.080 176.300 0.126 0.000 1.178 193 D CA 0.494 54.461 54.000 -0.055 0.000 0.881 193 D CB 2.325 43.153 40.800 0.047 0.000 1.453 193 D HN 1.005 nan 8.370 nan 0.000 0.447 194 G N -0.190 108.677 108.800 0.112 0.000 2.698 194 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 194 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 194 G C -1.411 173.518 174.900 0.048 0.000 1.437 194 G CA -0.432 44.718 45.100 0.084 0.000 0.852 194 G HN 0.377 nan 8.290 nan 0.000 0.499 195 S N -1.706 114.007 115.700 0.022 0.000 2.685 195 S HA 0.686 5.156 4.470 -0.000 0.000 0.282 195 S C -0.999 173.602 174.600 0.002 0.000 1.159 195 S CA -0.580 57.632 58.200 0.019 0.000 0.833 195 S CB 1.999 65.215 63.200 0.025 0.000 1.151 195 S HN 0.722 nan 8.310 nan 0.000 0.485 196 V N 2.493 122.410 119.914 0.005 0.000 2.293 196 V HA 0.388 4.507 4.120 -0.000 0.000 0.275 196 V C -0.159 175.935 176.094 0.001 0.000 1.021 196 V CA -0.084 62.215 62.300 -0.001 0.000 0.815 196 V CB 0.267 32.091 31.823 0.001 0.000 1.025 196 V HN 0.770 nan 8.190 nan 0.000 0.448 197 L N 3.304 124.525 121.223 -0.002 0.000 2.878 197 L HA 0.185 4.525 4.340 -0.000 0.000 0.253 197 L C 1.558 178.427 176.870 -0.002 0.000 1.135 197 L CA 0.308 55.148 54.840 0.001 0.000 0.943 197 L CB 0.846 42.908 42.059 0.004 0.000 1.307 197 L HN 0.487 nan 8.230 nan 0.000 0.545 198 V N -1.461 118.448 119.914 -0.008 0.000 2.403 198 V HA 0.098 4.218 4.120 -0.000 0.000 0.239 198 V C 0.032 176.122 176.094 -0.007 0.000 1.041 198 V CA 0.880 63.173 62.300 -0.011 0.000 1.051 198 V CB 0.148 31.959 31.823 -0.020 0.000 0.704 198 V HN 0.234 nan 8.190 nan 0.000 0.472 199 D N -1.252 119.144 120.400 -0.006 0.000 2.736 199 D HA 0.219 4.859 4.640 -0.000 0.000 0.243 199 D C 0.640 176.939 176.300 -0.000 0.000 1.304 199 D CA -0.349 53.650 54.000 -0.002 0.000 0.934 199 D CB 1.933 42.731 40.800 -0.002 0.000 1.382 199 D HN 0.165 nan 8.370 nan 0.000 0.571 200 E N 1.711 121.912 120.200 0.002 0.000 2.136 200 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 200 E C 0.983 177.586 176.600 0.004 0.000 1.019 200 E CA 1.411 57.813 56.400 0.003 0.000 0.819 200 E CB 0.385 30.087 29.700 0.004 0.000 0.739 200 E HN 0.477 nan 8.360 nan 0.000 0.458 201 E N 0.021 120.224 120.200 0.005 0.000 2.204 201 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 201 E C 2.137 178.740 176.600 0.005 0.000 0.990 201 E CA 0.682 57.086 56.400 0.006 0.000 0.821 201 E CB -0.131 29.574 29.700 0.008 0.000 0.750 201 E HN 0.474 nan 8.360 nan 0.000 0.477 202 I N 0.587 121.159 120.570 0.003 0.000 2.252 202 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 202 I C 2.484 178.600 176.117 -0.002 0.000 1.102 202 I CA 1.280 62.580 61.300 -0.000 0.000 1.385 202 I CB -0.609 37.388 38.000 -0.006 0.000 1.064 202 I HN 0.101 nan 8.210 nan 0.000 0.414 203 G N 0.855 109.655 108.800 -0.001 0.000 2.422 203 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 203 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 203 G C 1.749 176.652 174.900 0.005 0.000 1.146 203 G CA 0.509 45.611 45.100 0.002 0.000 0.769 203 G HN 0.312 nan 8.290 nan 0.000 0.547 204 K N 0.455 120.858 120.400 0.005 0.000 2.097 204 K HA 0.060 4.379 4.320 -0.000 0.000 0.206 204 K C 2.637 179.240 176.600 0.005 0.000 1.049 204 K CA 0.913 57.203 56.287 0.006 0.000 0.933 204 K CB -0.152 32.351 32.500 0.006 0.000 0.717 204 K HN 0.264 nan 8.250 nan 0.000 0.442 205 A N 0.274 123.096 122.820 0.003 0.000 2.239 205 A HA 0.118 4.438 4.320 -0.000 0.000 0.209 205 A C 1.328 178.913 177.584 0.002 0.000 1.171 205 A CA 0.976 53.014 52.037 0.001 0.000 0.768 205 A CB -0.550 18.450 19.000 -0.001 0.000 0.790 205 A HN 0.463 nan 8.150 nan 0.000 0.478 206 G N -0.983 107.820 108.800 0.005 0.000 2.157 206 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 206 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 206 G C 0.007 174.914 174.900 0.012 0.000 0.979 206 G CA 0.465 45.572 45.100 0.010 0.000 0.650 206 G HN 0.649 nan 8.290 nan 0.000 0.529 207 D N -0.672 119.728 120.400 -0.000 0.000 2.592 207 D HA 0.736 5.376 4.640 -0.000 0.000 0.259 207 D C 0.590 176.876 176.300 -0.024 0.000 1.144 207 D CA 0.329 54.321 54.000 -0.014 0.000 1.080 207 D CB 1.941 42.722 40.800 -0.031 0.000 1.225 207 D HN 0.840 nan 8.370 nan 0.000 0.619 208 V N -1.012 118.865 119.914 -0.062 0.000 2.960 208 V HA 0.617 4.737 4.120 -0.000 0.000 0.315 208 V C -0.246 175.793 176.094 -0.091 0.000 1.087 208 V CA -0.635 61.626 62.300 -0.065 0.000 0.982 208 V CB 1.876 33.658 31.823 -0.068 0.000 1.039 208 V HN 0.611 nan 8.190 nan 0.000 0.437 209 D N -0.347 120.015 120.400 -0.064 0.000 2.433 209 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 209 D C 0.337 176.598 176.300 -0.065 0.000 1.114 209 D CA 0.042 54.004 54.000 -0.063 0.000 0.837 209 D CB 0.548 41.326 40.800 -0.037 0.000 0.984 209 D HN 0.628 nan 8.370 nan 0.000 0.505 210 T N 0.055 114.570 114.554 -0.065 0.000 2.991 210 T HA 0.762 5.112 4.350 -0.000 0.000 0.303 210 T C -1.125 173.550 174.700 -0.043 0.000 1.015 210 T CA -0.642 61.433 62.100 -0.042 0.000 1.007 210 T CB 1.838 70.699 68.868 -0.011 0.000 1.034 210 T HN 0.263 nan 8.240 nan 0.000 0.446 211 A N 2.271 125.070 122.820 -0.034 0.000 2.587 211 A HA 0.936 5.256 4.320 -0.000 0.000 0.293 211 A C -1.522 176.105 177.584 0.071 0.000 1.087 211 A CA -0.709 51.337 52.037 0.015 0.000 0.692 211 A CB 1.620 20.567 19.000 -0.089 0.000 1.291 211 A HN 0.658 nan 8.150 nan 0.000 0.407 212 V N 0.307 120.301 119.914 0.133 0.000 2.789 212 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 212 V C -0.924 175.268 176.094 0.163 0.000 1.073 212 V CA -0.498 61.881 62.300 0.132 0.000 0.921 212 V CB 2.002 33.905 31.823 0.133 0.000 1.009 212 V HN 0.832 nan 8.190 nan 0.000 0.426 213 V N 4.243 124.243 119.914 0.144 0.000 2.623 213 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 213 V C -0.452 175.734 176.094 0.154 0.000 1.054 213 V CA -0.664 61.720 62.300 0.140 0.000 0.882 213 V CB 2.038 33.952 31.823 0.152 0.000 1.002 213 V HN 0.585 nan 8.190 nan 0.000 0.424 214 V N 6.169 126.200 119.914 0.195 0.000 2.481 214 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 214 V C -0.140 176.023 176.094 0.114 0.000 1.042 214 V CA -0.428 61.975 62.300 0.172 0.000 0.928 214 V CB 1.556 33.496 31.823 0.196 0.000 0.986 214 V HN 0.639 nan 8.190 nan 0.000 0.462 215 L N 5.230 126.493 121.223 0.066 0.000 2.322 215 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 215 L C -0.031 176.776 176.870 -0.106 0.000 1.014 215 L CA -0.580 54.208 54.840 -0.087 0.000 0.815 215 L CB 1.708 43.628 42.059 -0.231 0.000 1.247 215 L HN 0.586 nan 8.230 nan 0.000 0.421 216 R N 2.441 122.843 120.500 -0.164 0.000 2.343 216 R HA 0.544 4.883 4.340 -0.000 0.000 0.320 216 R C -1.316 174.874 176.300 -0.183 0.000 0.956 216 R CA -0.437 55.619 56.100 -0.073 0.000 0.836 216 R CB 0.919 31.210 30.300 -0.014 0.000 1.151 216 R HN 0.345 nan 8.270 nan 0.000 0.450 217 F N 2.803 122.776 119.950 0.038 0.000 2.378 217 F HA 0.228 4.755 4.527 -0.000 0.000 0.325 217 F C 1.838 177.651 175.800 0.022 0.000 1.097 217 F CA -0.387 57.633 58.000 0.032 0.000 1.079 217 F CB 1.232 40.254 39.000 0.036 0.000 1.240 217 F HN 0.543 nan 8.300 nan 0.000 0.519 218 K N 0.483 121.002 120.400 0.198 0.000 2.127 218 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 218 K C 1.827 178.491 176.600 0.106 0.000 1.047 218 K CA 2.190 58.547 56.287 0.115 0.000 0.927 218 K CB -0.232 32.325 32.500 0.094 0.000 0.716 218 K HN 0.734 nan 8.250 nan 0.000 0.450 219 S N -1.563 114.216 115.700 0.132 0.000 2.522 219 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 219 S C 1.443 176.088 174.600 0.075 0.000 0.986 219 S CA 0.722 58.971 58.200 0.082 0.000 0.929 219 S CB 0.217 63.453 63.200 0.060 0.000 0.769 219 S HN 0.644 nan 8.310 nan 0.000 0.529 220 G N 0.816 109.682 108.800 0.110 0.000 2.232 220 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.226 220 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.226 220 G C 0.345 175.312 174.900 0.112 0.000 0.996 220 G CA -0.118 45.032 45.100 0.084 0.000 0.626 220 G HN 1.289 nan 8.290 nan 0.000 0.509 221 A N 0.339 123.246 122.820 0.145 0.000 2.555 221 A HA 0.556 4.876 4.320 -0.000 0.000 0.233 221 A C 0.473 178.255 177.584 0.330 0.000 1.060 221 A CA 0.754 52.894 52.037 0.171 0.000 0.759 221 A CB 0.151 19.172 19.000 0.034 0.000 0.995 221 A HN 1.049 nan 8.150 nan 0.000 0.506 222 L N 1.239 122.635 121.223 0.288 0.000 2.342 222 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 222 L C 0.654 177.740 176.870 0.359 0.000 1.008 222 L CA -0.531 54.492 54.840 0.305 0.000 0.818 222 L CB 2.350 44.514 42.059 0.175 0.000 1.296 222 L HN 0.845 nan 8.230 nan 0.000 0.427 223 G N 0.935 109.957 108.800 0.369 0.000 2.533 223 G HA2 0.692 4.652 3.960 -0.000 0.000 0.304 223 G HA3 0.692 4.652 3.960 -0.000 0.000 0.304 223 G C -1.636 173.383 174.900 0.198 0.000 1.263 223 G CA -0.450 44.851 45.100 0.335 0.000 0.964 223 G HN 0.279 nan 8.290 nan 0.000 0.479 224 V N 1.556 121.566 119.914 0.159 0.000 2.524 224 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 224 V C -0.498 175.651 176.094 0.092 0.000 1.035 224 V CA -0.454 61.919 62.300 0.121 0.000 0.867 224 V CB 1.383 33.269 31.823 0.105 0.000 1.004 224 V HN 0.640 nan 8.190 nan 0.000 0.426 225 I N 5.488 126.099 120.570 0.070 0.000 2.359 225 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 225 I C -0.477 175.661 176.117 0.035 0.000 0.987 225 I CA -0.282 61.031 61.300 0.022 0.000 1.225 225 I CB 1.645 39.606 38.000 -0.065 0.000 1.366 225 I HN 0.703 nan 8.210 nan 0.000 0.466 226 D N 4.915 125.334 120.400 0.031 0.000 2.481 226 D HA 0.415 5.055 4.640 -0.000 0.000 0.244 226 D C -1.261 175.047 176.300 0.013 0.000 1.057 226 D CA -0.672 53.349 54.000 0.035 0.000 0.848 226 D CB 1.924 42.755 40.800 0.052 0.000 1.388 226 D HN 0.490 nan 8.370 nan 0.000 0.475 227 N N -0.210 118.487 118.700 -0.004 0.000 2.265 227 N HA 0.512 5.252 4.740 -0.000 0.000 0.300 227 N C -1.533 173.961 175.510 -0.027 0.000 1.148 227 N CA -0.756 52.279 53.050 -0.025 0.000 0.772 227 N CB 2.353 40.797 38.487 -0.070 0.000 1.434 227 N HN 0.402 nan 8.380 nan 0.000 0.481 228 S N 0.125 115.808 115.700 -0.029 0.000 2.546 228 S HA 0.336 4.806 4.470 -0.000 0.000 0.272 228 S C 0.031 174.599 174.600 -0.053 0.000 1.140 228 S CA -0.687 57.489 58.200 -0.041 0.000 0.920 228 S CB 1.096 64.274 63.200 -0.036 0.000 1.083 228 S HN 0.489 nan 8.310 nan 0.000 0.476 229 R N 1.949 122.416 120.500 -0.054 0.000 2.323 229 R HA 0.151 4.491 4.340 -0.000 0.000 0.198 229 R C 0.527 176.776 176.300 -0.085 0.000 0.988 229 R CA 0.370 56.438 56.100 -0.054 0.000 1.041 229 R CB -0.440 29.837 30.300 -0.038 0.000 0.926 229 R HN 0.597 nan 8.270 nan 0.000 0.476 230 R N 0.015 120.455 120.500 -0.101 0.000 2.605 230 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 230 R C -1.895 174.302 176.300 -0.172 0.000 1.226 230 R CA -0.123 55.896 56.100 -0.135 0.000 0.981 230 R CB 1.391 31.639 30.300 -0.087 0.000 1.215 230 R HN 0.002 nan 8.270 nan 0.000 0.428 231 A N 4.058 126.700 122.820 -0.297 0.000 2.310 231 A HA 0.322 4.642 4.320 -0.000 0.000 0.304 231 A C 1.015 178.320 177.584 -0.466 0.000 1.231 231 A CA -0.637 51.125 52.037 -0.458 0.000 0.799 231 A CB 1.060 19.601 19.000 -0.765 0.000 1.162 231 A HN 0.703 nan 8.150 nan 0.000 0.486 232 V N 0.854 120.632 119.914 -0.227 0.000 2.720 232 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 232 V C 1.510 177.597 176.094 -0.012 0.000 1.082 232 V CA 2.137 64.395 62.300 -0.070 0.000 1.101 232 V CB -1.833 30.002 31.823 0.020 0.000 0.693 232 V HN 0.994 nan 8.190 nan 0.000 0.479 233 Y N 0.960 121.209 120.300 -0.085 0.000 2.529 233 Y HA 0.642 5.192 4.550 -0.000 0.000 0.290 233 Y C 1.042 176.900 175.900 -0.070 0.000 1.177 233 Y CA -0.210 57.808 58.100 -0.138 0.000 1.305 233 Y CB -0.714 37.535 38.460 -0.351 0.000 1.047 233 Y HN 0.540 nan 8.280 nan 0.000 0.522 234 G N -0.578 108.035 108.800 -0.312 0.000 2.343 234 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.562 234 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.562 234 G C -1.473 173.159 174.900 -0.448 0.000 1.269 234 G CA -1.172 43.735 45.100 -0.322 0.000 1.011 234 G HN 0.155 nan 8.290 nan 0.000 0.498 235 Y N 1.015 121.184 120.300 -0.219 0.000 2.610 235 Y HA 0.423 4.972 4.550 -0.000 0.000 0.332 235 Y C 0.733 176.635 175.900 0.005 0.000 1.201 235 Y CA 1.128 59.133 58.100 -0.158 0.000 1.465 235 Y CB 0.936 39.289 38.460 -0.178 0.000 1.283 235 Y HN 0.466 nan 8.280 nan 0.000 0.563 236 D N 3.738 124.229 120.400 0.152 0.000 2.440 236 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 236 D C -1.377 175.053 176.300 0.215 0.000 1.180 236 D CA -0.569 53.589 54.000 0.263 0.000 0.894 236 D CB 0.530 41.498 40.800 0.280 0.000 1.111 236 D HN 0.601 nan 8.370 nan 0.000 0.544 237 Q N 3.321 123.258 119.800 0.227 0.000 2.616 237 Q HA 0.420 4.760 4.340 -0.000 0.000 0.250 237 Q C -0.419 175.729 176.000 0.248 0.000 0.991 237 Q CA -0.530 55.405 55.803 0.220 0.000 0.707 237 Q CB 2.080 30.980 28.738 0.270 0.000 1.247 237 Q HN 0.167 nan 8.270 nan 0.000 0.491 238 R N 1.755 122.355 120.500 0.167 0.000 2.711 238 R HA 0.692 5.032 4.340 -0.000 0.000 0.284 238 R C -0.603 175.727 176.300 0.050 0.000 0.968 238 R CA -0.653 55.529 56.100 0.137 0.000 0.924 238 R CB 1.936 32.388 30.300 0.252 0.000 1.162 238 R HN 0.415 nan 8.270 nan 0.000 0.465 239 I N 0.941 121.517 120.570 0.010 0.000 2.533 239 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 239 I C -0.634 175.556 176.117 0.122 0.000 1.056 239 I CA -0.584 60.709 61.300 -0.013 0.000 1.057 239 I CB 2.284 40.190 38.000 -0.156 0.000 1.240 239 I HN 0.589 nan 8.210 nan 0.000 0.423 240 E N 5.911 126.210 120.200 0.165 0.000 2.248 240 E HA 0.657 5.007 4.350 -0.000 0.000 0.267 240 E C -1.949 174.730 176.600 0.132 0.000 0.877 240 E CA -0.614 55.918 56.400 0.220 0.000 0.759 240 E CB 2.624 32.472 29.700 0.247 0.000 1.182 240 E HN 0.365 nan 8.360 nan 0.000 0.418 241 V N 4.982 124.967 119.914 0.118 0.000 2.487 241 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 241 V C -0.846 175.323 176.094 0.125 0.000 1.028 241 V CA -0.832 61.515 62.300 0.078 0.000 0.860 241 V CB 1.243 33.059 31.823 -0.010 0.000 0.991 241 V HN 0.632 nan 8.190 nan 0.000 0.427 242 F N 3.768 123.706 119.950 -0.019 0.000 2.458 242 F HA 0.918 5.445 4.527 0.000 0.000 0.336 242 F C 0.338 176.076 175.800 -0.103 0.000 1.114 242 F CA -0.173 57.806 58.000 -0.034 0.000 0.987 242 F CB 1.631 40.633 39.000 0.003 0.000 1.130 242 F HN 0.637 nan 8.300 nan 0.000 0.458 243 G N 1.849 110.064 108.800 -0.974 0.000 2.921 243 G HA2 0.334 4.294 3.960 -0.000 0.000 0.291 243 G HA3 0.334 4.294 3.960 -0.000 0.000 0.291 243 G C -0.062 174.138 174.900 -1.166 0.000 1.370 243 G CA -0.256 44.198 45.100 -1.077 0.000 0.847 243 G HN 0.821 nan 8.290 nan 0.000 0.532 244 S N -1.107 114.016 115.700 -0.962 0.000 2.469 244 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 244 S C 1.397 175.819 174.600 -0.297 0.000 0.998 244 S CA 1.407 59.295 58.200 -0.520 0.000 0.957 244 S CB -0.064 62.973 63.200 -0.272 0.000 0.764 244 S HN 0.468 nan 8.310 nan 0.000 0.514 245 K N 0.602 120.829 120.400 -0.288 0.000 2.402 245 K HA 0.473 4.793 4.320 -0.000 0.000 0.204 245 K C 0.655 177.179 176.600 -0.128 0.000 1.056 245 K CA 0.191 56.381 56.287 -0.161 0.000 1.069 245 K CB 1.298 33.725 32.500 -0.122 0.000 0.888 245 K HN 0.461 nan 8.250 nan 0.000 0.546 246 G N 0.707 109.403 108.800 -0.174 0.000 2.351 246 G HA2 0.119 4.079 3.960 -0.000 0.000 0.279 246 G HA3 0.119 4.079 3.960 -0.000 0.000 0.279 246 G C -1.914 172.973 174.900 -0.021 0.000 1.297 246 G CA -0.957 44.111 45.100 -0.054 0.000 0.886 246 G HN 0.024 nan 8.290 nan 0.000 0.493 247 R N -0.777 119.766 120.500 0.070 0.000 2.744 247 R HA 0.804 5.144 4.340 -0.000 0.000 0.279 247 R C -1.586 174.772 176.300 0.097 0.000 0.977 247 R CA -0.850 55.330 56.100 0.134 0.000 0.906 247 R CB 1.980 32.399 30.300 0.198 0.000 1.197 247 R HN 0.742 nan 8.270 nan 0.000 0.463 248 I N 3.275 123.914 120.570 0.115 0.000 2.686 248 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 248 I C -1.892 174.358 176.117 0.221 0.000 1.114 248 I CA -0.889 60.488 61.300 0.127 0.000 1.038 248 I CB 1.923 39.957 38.000 0.056 0.000 1.238 248 I HN 0.676 nan 8.210 nan 0.000 0.420 249 F N 7.026 126.998 119.950 0.037 0.000 2.591 249 F HA 0.829 5.356 4.527 0.000 0.000 0.309 249 F C -1.378 174.460 175.800 0.064 0.000 1.098 249 F CA -0.575 57.455 58.000 0.049 0.000 0.937 249 F CB 1.796 40.822 39.000 0.043 0.000 1.250 249 F HN 0.449 nan 8.300 nan 0.000 0.447 250 A N 4.498 126.975 122.820 -0.571 0.000 2.318 250 A HA 0.569 4.888 4.320 -0.000 0.000 0.317 250 A C -1.182 175.842 177.584 -0.934 0.000 1.159 250 A CA -0.531 51.176 52.037 -0.550 0.000 0.799 250 A CB 0.829 19.804 19.000 -0.042 0.000 1.194 250 A HN 0.760 nan 8.150 nan 0.000 0.479 251 D N 1.064 120.944 120.400 -0.865 0.000 2.432 251 D HA 0.234 4.874 4.640 -0.000 0.000 0.258 251 D C 0.117 176.275 176.300 -0.236 0.000 1.146 251 D CA -0.313 53.379 54.000 -0.514 0.000 1.015 251 D CB 0.753 41.423 40.800 -0.217 0.000 1.107 251 D HN 0.517 nan 8.370 nan 0.000 0.529 252 N N -0.496 118.116 118.700 -0.145 0.000 2.326 252 N HA 0.120 4.860 4.740 -0.000 0.000 0.239 252 N C -0.633 174.716 175.510 -0.268 0.000 1.301 252 N CA -0.116 52.826 53.050 -0.180 0.000 0.909 252 N CB 0.709 39.076 38.487 -0.200 0.000 1.156 252 N HN 0.100 nan 8.380 nan 0.000 0.462 253 V N 1.879 121.644 119.914 -0.248 0.000 2.472 253 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 253 V C 0.423 176.393 176.094 -0.206 0.000 1.037 253 V CA -0.698 61.477 62.300 -0.207 0.000 0.908 253 V CB 1.355 33.074 31.823 -0.173 0.000 0.985 253 V HN 0.489 nan 8.190 nan 0.000 0.454 254 R N 2.339 122.743 120.500 -0.161 0.000 2.643 254 R HA 0.335 4.675 4.340 -0.000 0.000 0.272 254 R C 1.184 177.471 176.300 -0.022 0.000 0.995 254 R CA -0.695 55.349 56.100 -0.093 0.000 1.032 254 R CB 0.763 31.017 30.300 -0.076 0.000 1.126 254 R HN 0.873 nan 8.270 nan 0.000 0.505 255 E N 0.485 120.703 120.200 0.029 0.000 2.118 255 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 255 E C -0.383 176.230 176.600 0.021 0.000 0.992 255 E CA 1.206 57.631 56.400 0.041 0.000 0.804 255 E CB 0.421 30.164 29.700 0.071 0.000 0.741 255 E HN 0.437 nan 8.360 nan 0.000 0.458 256 T N -1.926 112.637 114.554 0.015 0.000 2.792 256 T HA 0.134 4.484 4.350 -0.000 0.000 0.303 256 T C 0.004 174.706 174.700 0.003 0.000 1.310 256 T CA -0.094 62.012 62.100 0.011 0.000 1.007 256 T CB 1.728 70.608 68.868 0.021 0.000 1.335 256 T HN 0.087 nan 8.240 nan 0.000 0.504 257 T N -0.787 113.768 114.554 0.002 0.000 3.163 257 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 257 T C 0.472 175.176 174.700 0.006 0.000 1.056 257 T CA -0.199 61.901 62.100 -0.000 0.000 0.947 257 T CB -0.365 68.501 68.868 -0.003 0.000 1.016 257 T HN 0.269 nan 8.240 nan 0.000 0.554 258 V N 1.741 121.661 119.914 0.011 0.000 2.649 258 V HA 0.473 4.593 4.120 -0.000 0.000 0.292 258 V C 0.035 176.139 176.094 0.017 0.000 1.055 258 V CA -0.659 61.649 62.300 0.013 0.000 1.023 258 V CB 1.476 33.308 31.823 0.015 0.000 0.992 258 V HN 0.310 nan 8.190 nan 0.000 0.480 259 V N 5.575 125.498 119.914 0.015 0.000 2.577 259 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 259 V C -0.596 175.506 176.094 0.014 0.000 1.042 259 V CA -0.588 61.722 62.300 0.016 0.000 0.872 259 V CB 1.752 33.584 31.823 0.014 0.000 0.998 259 V HN 0.674 nan 8.190 nan 0.000 0.423 260 L N 4.959 126.191 121.223 0.015 0.000 2.282 260 L HA 0.762 5.102 4.340 -0.000 0.000 0.288 260 L C 0.100 176.976 176.870 0.010 0.000 1.033 260 L CA 0.657 55.504 54.840 0.012 0.000 0.807 260 L CB 1.822 43.889 42.059 0.013 0.000 1.209 260 L HN 0.723 nan 8.230 nan 0.000 0.423 261 T N 4.258 118.816 114.554 0.008 0.000 2.770 261 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 261 T C -0.785 173.918 174.700 0.005 0.000 0.988 261 T CA -0.502 61.602 62.100 0.006 0.000 0.957 261 T CB 1.119 69.991 68.868 0.006 0.000 0.930 261 T HN 0.771 nan 8.240 nan 0.000 0.443 262 D N 1.480 121.882 120.400 0.004 0.000 2.784 262 D HA 0.329 4.969 4.640 -0.000 0.000 0.256 262 D C 0.874 177.175 176.300 0.002 0.000 1.129 262 D CA -0.763 53.239 54.000 0.003 0.000 1.102 262 D CB 0.204 41.006 40.800 0.003 0.000 1.330 262 D HN 0.211 nan 8.370 nan 0.000 0.626 263 E N -0.775 119.425 120.200 0.001 0.000 2.209 263 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 263 E C 1.660 178.260 176.600 -0.000 0.000 0.993 263 E CA 1.458 57.858 56.400 0.000 0.000 0.819 263 E CB -0.179 29.521 29.700 0.000 0.000 0.745 263 E HN 0.419 nan 8.360 nan 0.000 0.477 264 Q N -0.687 119.113 119.800 -0.000 0.000 2.425 264 Q HA 0.203 4.543 4.340 -0.000 0.000 0.204 264 Q C 0.550 176.550 176.000 -0.001 0.000 0.933 264 Q CA 0.313 56.116 55.803 -0.001 0.000 0.939 264 Q CB 0.825 29.562 28.738 -0.002 0.000 1.044 264 Q HN 0.253 nan 8.270 nan 0.000 0.513 265 G N 0.653 109.453 108.800 0.001 0.000 2.362 265 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.517 265 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.517 265 G C -1.659 173.243 174.900 0.004 0.000 1.256 265 G CA -0.942 44.159 45.100 0.002 0.000 1.027 265 G HN 0.074 nan 8.290 nan 0.000 0.491 266 D N 1.076 121.480 120.400 0.006 0.000 2.345 266 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 266 D C 0.624 176.931 176.300 0.012 0.000 1.108 266 D CA 0.356 54.362 54.000 0.009 0.000 0.894 266 D CB 0.803 41.610 40.800 0.011 0.000 1.203 266 D HN 0.477 nan 8.370 nan 0.000 0.430 267 R N 1.077 121.587 120.500 0.016 0.000 2.476 267 R HA 0.540 4.880 4.340 -0.000 0.000 0.305 267 R C 0.290 176.609 176.300 0.031 0.000 0.965 267 R CA -0.776 55.338 56.100 0.022 0.000 0.867 267 R CB 2.114 32.425 30.300 0.018 0.000 1.176 267 R HN 0.416 nan 8.270 nan 0.000 0.447 268 G N 0.798 109.625 108.800 0.045 0.000 2.537 268 G HA2 0.257 4.216 3.960 -0.000 0.000 0.297 268 G HA3 0.257 4.216 3.960 -0.000 0.000 0.297 268 G C 0.014 174.955 174.900 0.068 0.000 1.310 268 G CA -0.454 44.677 45.100 0.053 0.000 1.027 268 G HN 0.546 nan 8.290 nan 0.000 0.505 269 S N -1.239 114.501 115.700 0.067 0.000 2.632 269 S HA 0.387 4.857 4.470 -0.000 0.000 0.267 269 S C 0.682 175.365 174.600 0.138 0.000 1.276 269 S CA -0.618 57.628 58.200 0.078 0.000 0.998 269 S CB 0.796 64.030 63.200 0.056 0.000 0.953 269 S HN 0.951 nan 8.310 nan 0.000 0.547 270 R N 0.055 120.638 120.500 0.138 0.000 2.756 270 R HA 0.126 4.466 4.340 -0.000 0.000 0.264 270 R C -0.904 175.581 176.300 0.308 0.000 1.026 270 R CA -0.299 55.927 56.100 0.210 0.000 1.121 270 R CB -0.161 30.215 30.300 0.127 0.000 0.999 270 R HN 0.633 nan 8.270 nan 0.000 0.449 271 Y N 1.174 121.539 120.300 0.109 0.000 2.357 271 Y HA 0.118 4.668 4.550 -0.000 0.000 0.340 271 Y C 0.966 176.932 175.900 0.110 0.000 1.260 271 Y CA -0.916 57.255 58.100 0.118 0.000 1.425 271 Y CB 0.327 38.897 38.460 0.183 0.000 1.326 271 Y HN 0.375 nan 8.280 nan 0.000 0.580 272 L N 2.102 123.451 121.223 0.209 0.000 2.490 272 L HA -0.136 4.204 4.340 -0.000 0.000 0.274 272 L C 0.336 177.348 176.870 0.236 0.000 1.201 272 L CA 0.678 55.622 54.840 0.175 0.000 0.869 272 L CB 0.042 42.136 42.059 0.058 0.000 1.123 272 L HN 0.823 nan 8.230 nan 0.000 0.484 273 Y N 2.222 122.519 120.300 -0.005 0.000 2.652 273 Y HA 0.274 4.824 4.550 -0.000 0.000 0.274 273 Y C 0.350 176.060 175.900 -0.318 0.000 1.148 273 Y CA -0.399 57.525 58.100 -0.293 0.000 1.219 273 Y CB 0.654 38.754 38.460 -0.601 0.000 1.337 273 Y HN 0.305 nan 8.280 nan 0.000 0.490 274 F N -0.203 119.957 119.950 0.351 0.000 2.399 274 F HA 0.209 4.736 4.527 0.000 0.000 0.328 274 F C 0.954 176.967 175.800 0.355 0.000 1.084 274 F CA -0.797 57.399 58.000 0.326 0.000 1.053 274 F CB 0.480 39.643 39.000 0.271 0.000 1.209 274 F HN -0.035 nan 8.300 nan 0.000 0.502 275 F N 1.051 121.272 119.950 0.451 0.000 2.095 275 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 275 F C 1.983 177.956 175.800 0.288 0.000 1.104 275 F CA 1.676 59.911 58.000 0.392 0.000 1.232 275 F CB -0.214 39.001 39.000 0.358 0.000 0.987 275 F HN 0.372 nan 8.300 nan 0.000 0.475 276 L N 0.962 122.444 121.223 0.431 0.000 2.005 276 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 276 L C 2.593 179.537 176.870 0.123 0.000 1.072 276 L CA 2.321 57.324 54.840 0.272 0.000 0.744 276 L CB -1.160 41.045 42.059 0.242 0.000 0.895 276 L HN 0.438 nan 8.230 nan 0.000 0.433 277 E N -0.963 119.322 120.200 0.141 0.000 2.110 277 E HA -0.321 4.029 4.350 -0.000 0.000 0.193 277 E C 2.235 178.800 176.600 -0.059 0.000 0.988 277 E CA 1.217 57.660 56.400 0.071 0.000 0.804 277 E CB -0.438 29.348 29.700 0.143 0.000 0.745 277 E HN 0.319 nan 8.360 nan 0.000 0.458 278 R N 0.446 120.845 120.500 -0.168 0.000 2.066 278 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 278 R C 1.325 177.269 176.300 -0.593 0.000 1.131 278 R CA 1.848 57.632 56.100 -0.527 0.000 0.955 278 R CB -0.533 29.132 30.300 -1.058 0.000 0.851 278 R HN 0.426 nan 8.270 nan 0.000 0.432 279 Y N -1.313 118.750 120.300 -0.395 0.000 2.430 279 Y HA 0.312 4.862 4.550 -0.000 0.000 0.248 279 Y C 2.088 177.861 175.900 -0.213 0.000 1.108 279 Y CA -0.224 57.604 58.100 -0.453 0.000 1.264 279 Y CB 0.200 38.220 38.460 -0.734 0.000 1.172 279 Y HN 0.001 nan 8.280 nan 0.000 0.520 280 R N 1.098 121.651 120.500 0.087 0.000 2.091 280 R HA -0.227 4.112 4.340 -0.000 0.000 0.238 280 R C 1.670 178.029 176.300 0.098 0.000 1.136 280 R CA 2.349 58.543 56.100 0.157 0.000 0.959 280 R CB -0.282 30.082 30.300 0.107 0.000 0.856 280 R HN 0.276 nan 8.270 nan 0.000 0.437 281 D N -0.429 119.986 120.400 0.024 0.000 2.117 281 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 281 D C 1.931 178.244 176.300 0.021 0.000 0.987 281 D CA 1.850 55.858 54.000 0.014 0.000 0.829 281 D CB -0.045 40.744 40.800 -0.018 0.000 0.961 281 D HN 0.336 nan 8.370 nan 0.000 0.460 282 S N -1.104 114.581 115.700 -0.026 0.000 2.368 282 S HA -0.226 4.243 4.470 -0.000 0.000 0.225 282 S C 2.089 176.694 174.600 0.008 0.000 1.030 282 S CA 0.859 59.052 58.200 -0.012 0.000 0.999 282 S CB -0.986 62.163 63.200 -0.084 0.000 0.844 282 S HN 0.323 nan 8.310 nan 0.000 0.459 283 Y N 1.604 121.936 120.300 0.055 0.000 2.224 283 Y HA 0.088 4.638 4.550 -0.000 0.000 0.289 283 Y C 2.419 178.324 175.900 0.007 0.000 1.146 283 Y CA 0.613 58.737 58.100 0.041 0.000 1.182 283 Y CB -0.882 37.549 38.460 -0.047 0.000 0.983 283 Y HN 0.326 nan 8.280 nan 0.000 0.524 284 L N 0.138 121.451 121.223 0.151 0.000 2.046 284 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 284 L C 2.068 178.936 176.870 -0.004 0.000 1.077 284 L CA 1.952 56.829 54.840 0.063 0.000 0.747 284 L CB -0.550 41.539 42.059 0.049 0.000 0.896 284 L HN 0.007 nan 8.230 nan 0.000 0.432 285 E N -0.178 120.025 120.200 0.005 0.000 2.152 285 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 285 E C 2.069 178.517 176.600 -0.254 0.000 0.983 285 E CA 1.098 57.488 56.400 -0.017 0.000 0.818 285 E CB -0.116 29.661 29.700 0.128 0.000 0.758 285 E HN 0.690 nan 8.360 nan 0.000 0.467 286 E N 0.266 120.225 120.200 -0.402 0.000 2.051 286 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 286 E C 2.073 178.322 176.600 -0.586 0.000 0.991 286 E CA 0.807 56.677 56.400 -0.883 0.000 0.799 286 E CB -0.048 29.450 29.700 -0.338 0.000 0.748 286 E HN 0.081 nan 8.360 nan 0.000 0.449 287 L N 1.607 122.608 121.223 -0.370 0.000 2.046 287 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 287 L C 2.016 178.736 176.870 -0.250 0.000 1.077 287 L CA 1.872 56.477 54.840 -0.393 0.000 0.747 287 L CB -0.381 41.519 42.059 -0.264 0.000 0.896 287 L HN 0.001 nan 8.230 nan 0.000 0.432 288 K N -1.393 118.900 120.400 -0.177 0.000 2.103 288 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 288 K C 1.867 178.398 176.600 -0.115 0.000 1.048 288 K CA 1.883 58.100 56.287 -0.117 0.000 0.930 288 K CB -0.311 32.151 32.500 -0.063 0.000 0.716 288 K HN 0.406 nan 8.250 nan 0.000 0.444 289 T N 0.816 115.280 114.554 -0.151 0.000 2.812 289 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 289 T C 1.405 176.106 174.700 0.002 0.000 1.042 289 T CA 0.907 62.993 62.100 -0.023 0.000 1.140 289 T CB -0.297 68.606 68.868 0.058 0.000 0.870 289 T HN 0.187 nan 8.240 nan 0.000 0.445 290 F N 2.014 121.721 119.950 -0.405 0.000 2.095 290 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 290 F C 1.917 177.579 175.800 -0.231 0.000 1.104 290 F CA 0.974 58.681 58.000 -0.489 0.000 1.232 290 F CB -0.639 37.795 39.000 -0.943 0.000 0.987 290 F HN 0.089 nan 8.300 nan 0.000 0.475 291 I N 0.221 120.552 120.570 -0.399 0.000 2.286 291 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 291 I C 2.638 178.576 176.117 -0.298 0.000 1.115 291 I CA 1.376 62.431 61.300 -0.407 0.000 1.392 291 I CB -0.584 37.287 38.000 -0.216 0.000 1.065 291 I HN 0.110 nan 8.210 nan 0.000 0.418 292 K N 1.270 121.562 120.400 -0.180 0.000 2.057 292 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 292 K C 1.707 178.241 176.600 -0.109 0.000 1.049 292 K CA 1.779 58.003 56.287 -0.105 0.000 0.931 292 K CB -0.324 32.157 32.500 -0.032 0.000 0.714 292 K HN 0.466 nan 8.250 nan 0.000 0.440 293 N N -0.034 118.608 118.700 -0.097 0.000 2.069 293 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 293 N C 1.917 177.286 175.510 -0.234 0.000 1.031 293 N CA 1.343 54.346 53.050 -0.079 0.000 0.852 293 N CB -0.081 38.450 38.487 0.073 0.000 1.018 293 N HN -0.082 nan 8.380 nan 0.000 0.423 294 V N 1.689 121.335 119.914 -0.447 0.000 2.220 294 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 294 V C 2.095 177.992 176.094 -0.328 0.000 1.049 294 V CA 1.753 63.719 62.300 -0.557 0.000 1.003 294 V CB -0.466 30.942 31.823 -0.692 0.000 0.634 294 V HN 0.283 nan 8.190 nan 0.000 0.444 295 K N -0.108 120.148 120.400 -0.241 0.000 2.113 295 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 295 K C 2.010 178.549 176.600 -0.102 0.000 1.047 295 K CA 1.873 58.075 56.287 -0.142 0.000 0.928 295 K CB -0.254 32.176 32.500 -0.116 0.000 0.716 295 K HN 0.379 nan 8.250 nan 0.000 0.446 296 S N -0.872 114.769 115.700 -0.099 0.000 2.556 296 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 296 S C 0.702 175.273 174.600 -0.050 0.000 0.970 296 S CA 0.385 58.550 58.200 -0.057 0.000 0.912 296 S CB 1.086 64.264 63.200 -0.036 0.000 0.790 296 S HN 0.557 nan 8.310 nan 0.000 0.504 297 G N 2.332 111.083 108.800 -0.081 0.000 2.273 297 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 297 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 297 G C -0.344 174.539 174.900 -0.029 0.000 1.047 297 G CA 0.019 45.085 45.100 -0.057 0.000 0.869 297 G HN 0.525 nan 8.290 nan 0.000 0.502 298 E N 0.338 120.518 120.200 -0.033 0.000 2.283 298 E HA 0.455 4.805 4.350 -0.000 0.000 0.271 298 E C -2.082 174.535 176.600 0.028 0.000 1.031 298 E CA -2.065 54.340 56.400 0.008 0.000 0.868 298 E CB 1.052 30.767 29.700 0.025 0.000 1.094 298 E HN 0.159 nan 8.360 nan 0.000 0.401 299 P HA 0.015 nan 4.420 nan 0.000 0.268 299 P C -2.476 174.878 177.300 0.090 0.000 1.208 299 P CA -0.887 62.249 63.100 0.060 0.000 0.777 299 P CB -0.297 31.433 31.700 0.049 0.000 0.875 300 P HA 0.041 nan 4.420 nan 0.000 0.275 300 P C 0.267 177.561 177.300 -0.009 0.000 1.228 300 P CA -0.032 63.159 63.100 0.153 0.000 0.786 300 P CB 0.695 32.480 31.700 0.141 0.000 0.927 301 A N 3.317 126.163 122.820 0.044 0.000 1.940 301 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 301 A C 0.932 178.406 177.584 -0.184 0.000 1.176 301 A CA 1.514 53.580 52.037 0.049 0.000 0.631 301 A CB -0.619 18.633 19.000 0.419 0.000 0.814 301 A HN 0.458 nan 8.150 nan 0.000 0.446 302 V N 0.690 120.198 119.914 -0.678 0.000 2.443 302 V HA 0.460 4.579 4.120 -0.000 0.000 0.293 302 V C 0.064 175.867 176.094 -0.485 0.000 1.021 302 V CA -0.245 61.766 62.300 -0.482 0.000 0.848 302 V CB 1.401 32.994 31.823 -0.383 0.000 0.998 302 V HN 0.516 nan 8.190 nan 0.000 0.424 303 S N 3.368 118.948 115.700 -0.199 0.000 2.738 303 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 303 S C 1.377 175.923 174.600 -0.089 0.000 1.146 303 S CA 0.090 58.219 58.200 -0.118 0.000 0.997 303 S CB 1.595 64.769 63.200 -0.042 0.000 1.081 303 S HN 0.913 nan 8.310 nan 0.000 0.553 304 G N 0.212 108.982 108.800 -0.051 0.000 2.418 304 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 304 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 304 G C 1.214 176.108 174.900 -0.010 0.000 1.158 304 G CA 1.005 46.081 45.100 -0.041 0.000 0.771 304 G HN 0.782 nan 8.290 nan 0.000 0.545 305 E N 1.195 121.398 120.200 0.006 0.000 2.160 305 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 305 E C 1.935 178.564 176.600 0.049 0.000 0.991 305 E CA 1.310 57.725 56.400 0.024 0.000 0.810 305 E CB -0.306 29.409 29.700 0.024 0.000 0.742 305 E HN 0.336 nan 8.360 nan 0.000 0.466 306 D N -0.708 119.728 120.400 0.060 0.000 2.117 306 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 306 D C 1.843 178.286 176.300 0.239 0.000 0.987 306 D CA 1.509 55.591 54.000 0.138 0.000 0.829 306 D CB -0.711 40.180 40.800 0.152 0.000 0.961 306 D HN 0.394 nan 8.370 nan 0.000 0.460 307 G N 0.779 109.665 108.800 0.142 0.000 2.422 307 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 307 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 307 G C 1.599 176.575 174.900 0.126 0.000 1.146 307 G CA 0.875 46.049 45.100 0.123 0.000 0.769 307 G HN 0.266 nan 8.290 nan 0.000 0.547 308 K N -0.560 119.884 120.400 0.074 0.000 2.025 308 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 308 K C 2.605 179.233 176.600 0.047 0.000 1.049 308 K CA 0.955 57.275 56.287 0.055 0.000 0.933 308 K CB -0.161 32.361 32.500 0.036 0.000 0.714 308 K HN 0.102 nan 8.250 nan 0.000 0.438 309 M N 0.588 120.215 119.600 0.046 0.000 2.117 309 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 309 M C 2.377 178.659 176.300 -0.031 0.000 1.065 309 M CA 1.603 56.907 55.300 0.007 0.000 1.114 309 M CB -1.112 31.498 32.600 0.018 0.000 1.361 309 M HN 0.270 nan 8.290 nan 0.000 0.408 310 A N -0.008 122.834 122.820 0.037 0.000 1.933 310 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 310 A C 2.231 179.791 177.584 -0.039 0.000 1.175 310 A CA 1.291 53.343 52.037 0.025 0.000 0.628 310 A CB -0.824 18.245 19.000 0.116 0.000 0.814 310 A HN 0.419 nan 8.150 nan 0.000 0.444 311 L N -0.364 120.858 121.223 -0.001 0.000 2.056 311 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 311 L C 2.223 179.019 176.870 -0.125 0.000 1.078 311 L CA 1.536 56.333 54.840 -0.072 0.000 0.749 311 L CB -0.458 41.605 42.059 0.007 0.000 0.901 311 L HN 0.383 nan 8.230 nan 0.000 0.433 312 L N -1.290 119.902 121.223 -0.053 0.000 2.083 312 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 312 L C 2.440 179.194 176.870 -0.193 0.000 1.083 312 L CA 1.132 55.954 54.840 -0.029 0.000 0.752 312 L CB -0.497 41.545 42.059 -0.029 0.000 0.899 312 L HN 0.288 nan 8.230 nan 0.000 0.433 313 L N -0.749 120.231 121.223 -0.405 0.000 2.141 313 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 313 L C 2.622 178.934 176.870 -0.929 0.000 1.094 313 L CA 1.130 55.501 54.840 -0.780 0.000 0.763 313 L CB -0.954 40.381 42.059 -1.207 0.000 0.908 313 L HN 0.302 nan 8.230 nan 0.000 0.437 314 G N -1.086 107.312 108.800 -0.671 0.000 2.408 314 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 314 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 314 G C 1.297 176.043 174.900 -0.257 0.000 1.150 314 G CA 0.440 45.376 45.100 -0.275 0.000 0.776 314 G HN 0.217 nan 8.290 nan 0.000 0.542 315 Y N 1.260 121.484 120.300 -0.127 0.000 2.200 315 Y HA 0.103 4.653 4.550 -0.000 0.000 0.290 315 Y C 3.106 178.913 175.900 -0.155 0.000 1.137 315 Y CA 0.278 58.317 58.100 -0.103 0.000 1.163 315 Y CB -0.708 37.703 38.460 -0.081 0.000 0.988 315 Y HN 0.255 nan 8.280 nan 0.000 0.518 316 A N -0.164 122.620 122.820 -0.060 0.000 1.978 316 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 316 A C 2.433 179.894 177.584 -0.206 0.000 1.170 316 A CA 1.904 53.864 52.037 -0.128 0.000 0.636 316 A CB -1.065 17.831 19.000 -0.173 0.000 0.810 316 A HN 0.384 nan 8.150 nan 0.000 0.448 317 A N -0.287 122.345 122.820 -0.314 0.000 1.930 317 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 317 A C 2.055 179.254 177.584 -0.642 0.000 1.176 317 A CA 1.406 53.108 52.037 -0.557 0.000 0.632 317 A CB -0.292 18.272 19.000 -0.726 0.000 0.819 317 A HN 0.530 nan 8.150 nan 0.000 0.445 318 K N -0.025 120.175 120.400 -0.333 0.000 2.097 318 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 318 K C 2.110 178.661 176.600 -0.083 0.000 1.050 318 K CA 1.389 57.614 56.287 -0.103 0.000 0.938 318 K CB -0.112 32.458 32.500 0.117 0.000 0.718 318 K HN 0.416 nan 8.250 nan 0.000 0.442 319 K N 0.958 121.311 120.400 -0.077 0.000 2.097 319 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 319 K C 2.350 178.893 176.600 -0.095 0.000 1.050 319 K CA 1.293 57.544 56.287 -0.060 0.000 0.938 319 K CB -0.042 32.432 32.500 -0.045 0.000 0.718 319 K HN 0.003 nan 8.250 nan 0.000 0.442 320 S N 0.983 116.583 115.700 -0.167 0.000 2.368 320 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 320 S C 1.968 176.423 174.600 -0.241 0.000 1.030 320 S CA 1.074 59.157 58.200 -0.196 0.000 0.999 320 S CB -0.270 62.748 63.200 -0.303 0.000 0.844 320 S HN 0.361 nan 8.310 nan 0.000 0.459 321 L N 1.831 122.888 121.223 -0.276 0.000 2.042 321 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 321 L C 2.438 179.270 176.870 -0.064 0.000 1.076 321 L CA 2.047 56.779 54.840 -0.179 0.000 0.749 321 L CB -0.761 41.252 42.059 -0.077 0.000 0.893 321 L HN 0.243 nan 8.230 nan 0.000 0.432 322 E N -0.142 120.034 120.200 -0.041 0.000 2.076 322 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 322 E C 1.996 178.596 176.600 -0.000 0.000 0.979 322 E CA 1.144 57.541 56.400 -0.006 0.000 0.807 322 E CB 0.132 29.832 29.700 0.001 0.000 0.761 322 E HN 0.657 nan 8.360 nan 0.000 0.454 323 E N 0.211 120.407 120.200 -0.007 0.000 2.474 323 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 323 E C -0.184 176.444 176.600 0.046 0.000 1.041 323 E CA -0.056 56.352 56.400 0.014 0.000 0.874 323 E CB 0.348 30.052 29.700 0.007 0.000 0.914 323 E HN 0.036 nan 8.360 nan 0.000 0.498 324 K N 0.570 121.006 120.400 0.060 0.000 3.117 324 K HA -0.223 4.097 4.320 -0.000 0.000 0.269 324 K C -0.179 176.575 176.600 0.257 0.000 1.098 324 K CA 0.914 57.300 56.287 0.166 0.000 0.785 324 K CB -1.919 30.658 32.500 0.129 0.000 1.242 324 K HN 0.379 nan 8.250 nan 0.000 0.491 325 R N -2.340 118.308 120.500 0.246 0.000 2.795 325 R HA 0.483 4.823 4.340 -0.000 0.000 0.268 325 R C -0.668 175.816 176.300 0.306 0.000 1.041 325 R CA -0.848 55.401 56.100 0.248 0.000 0.927 325 R CB 1.120 31.484 30.300 0.106 0.000 1.235 325 R HN -0.037 nan 8.270 nan 0.000 0.463 326 S N 0.336 116.176 115.700 0.234 0.000 2.549 326 S HA 0.287 4.757 4.470 -0.000 0.000 0.279 326 S C -0.395 174.248 174.600 0.071 0.000 1.321 326 S CA -0.435 57.871 58.200 0.177 0.000 1.054 326 S CB 0.563 63.821 63.200 0.097 0.000 0.899 326 S HN 0.338 nan 8.310 nan 0.000 0.497 327 V N 6.703 126.634 119.914 0.028 0.000 2.444 327 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 327 V C 0.064 176.138 176.094 -0.033 0.000 1.022 327 V CA -0.864 61.427 62.300 -0.014 0.000 0.850 327 V CB 1.629 33.425 31.823 -0.045 0.000 0.992 327 V HN 0.863 nan 8.190 nan 0.000 0.426 328 K N 2.686 123.069 120.400 -0.029 0.000 2.295 328 K HA 0.201 4.521 4.320 -0.000 0.000 0.270 328 K C 0.779 177.349 176.600 -0.050 0.000 1.011 328 K CA -0.533 55.731 56.287 -0.037 0.000 0.953 328 K CB 0.850 33.334 32.500 -0.026 0.000 0.956 328 K HN 0.408 nan 8.250 nan 0.000 0.477 329 L N 3.437 124.624 121.223 -0.060 0.000 2.131 329 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 329 L C 2.211 179.054 176.870 -0.045 0.000 1.092 329 L CA 1.706 56.507 54.840 -0.066 0.000 0.759 329 L CB -0.678 41.336 42.059 -0.075 0.000 0.903 329 L HN 0.796 nan 8.230 nan 0.000 0.435 330 E N -0.804 119.375 120.200 -0.036 0.000 2.171 330 E HA -0.299 4.050 4.350 -0.000 0.000 0.197 330 E C 1.532 178.114 176.600 -0.029 0.000 0.997 330 E CA 1.834 58.218 56.400 -0.028 0.000 0.810 330 E CB -0.552 29.135 29.700 -0.021 0.000 0.738 330 E HN 0.652 nan 8.360 nan 0.000 0.467 331 E N 1.112 121.292 120.200 -0.032 0.000 2.347 331 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 331 E C 1.182 177.757 176.600 -0.041 0.000 1.008 331 E CA 0.872 57.252 56.400 -0.034 0.000 0.852 331 E CB 0.221 29.902 29.700 -0.032 0.000 0.783 331 E HN 0.337 nan 8.360 nan 0.000 0.505 332 V N 0.000 119.890 119.914 -0.041 0.000 2.409 332 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 332 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 332 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 332 V HN 0.000 nan 8.190 nan 0.000 0.556