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 1wzz_1_A DATA FIRST_RESID 23 DATA SEQUENCE APDAVAQQWA IFRAKYLRPS GRVVDTGNGG ESHSEGQGYG XLFAASAGDL DATA SEQUENCE ASFQSXWXWA RTNLQHTNDK LFSWRFLKGH QPPVPDKNNA TDGDLLIALA DATA SEQUENCE LGRAGKRFQR PDYIQDAXAI YGDVLNLXTX KAGPYVVLXP GAVGFTKKDS DATA SEQUENCE VILNLSYYVX PSLLQAFDLT ADPRWRQVXE DGIRLVSAGR FGQWRLPPDW DATA SEQUENCE LAVNRATGAL SIASGWPPRF SYDAIRVPLY FYWAHXLAPN VLADFTRFWN DATA SEQUENCE NFGANALPGW VDLTTGARSP YNAPPGYLAV AECTGLDSAG ELPTLDHAPD DATA SEQUENCE YYSAALTLLV YIARAEETI 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.601 177.584 0.028 0.000 1.274 23 A CA 0.000 52.053 52.037 0.026 0.000 0.836 23 A CB 0.000 19.025 19.000 0.042 0.000 0.831 24 P HA -0.155 nan 4.420 nan 0.000 0.217 24 P C 0.775 178.087 177.300 0.020 0.000 1.148 24 P CA 1.885 64.994 63.100 0.015 0.000 0.828 24 P CB 0.240 31.946 31.700 0.010 0.000 0.783 25 D N -1.738 118.675 120.400 0.023 0.000 2.368 25 D HA 0.138 4.778 4.640 0.000 0.000 0.218 25 D C 1.417 177.730 176.300 0.021 0.000 1.112 25 D CA 0.086 54.100 54.000 0.024 0.000 0.834 25 D CB -0.331 40.482 40.800 0.022 0.000 0.953 25 D HN 0.046 nan 8.370 nan 0.000 0.505 26 A N 0.785 123.627 122.820 0.037 0.000 1.902 26 A HA -0.097 4.223 4.320 0.000 0.000 0.217 26 A C 2.345 179.902 177.584 -0.046 0.000 1.181 26 A CA 1.331 53.393 52.037 0.042 0.000 0.623 26 A CB -0.763 18.350 19.000 0.188 0.000 0.818 26 A HN 0.176 nan 8.150 nan 0.000 0.443 27 V N -0.164 119.750 119.914 -0.000 0.000 2.343 27 V HA -0.258 3.862 4.120 0.000 0.000 0.247 27 V C 3.058 179.146 176.094 -0.009 0.000 1.051 27 V CA 1.967 64.235 62.300 -0.053 0.000 1.036 27 V CB -1.207 30.608 31.823 -0.013 0.000 0.654 27 V HN 0.622 nan 8.190 nan 0.000 0.451 28 A N -0.858 121.987 122.820 0.043 0.000 1.933 28 A HA -0.280 4.040 4.320 0.000 0.000 0.218 28 A C 2.173 179.813 177.584 0.093 0.000 1.175 28 A CA 1.897 54.009 52.037 0.125 0.000 0.628 28 A CB -0.438 18.624 19.000 0.104 0.000 0.814 28 A HN 0.648 nan 8.150 nan 0.000 0.444 29 Q N -0.984 118.814 119.800 -0.002 0.000 2.079 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 29 Q C 2.236 178.169 176.000 -0.112 0.000 0.974 29 Q CA 1.323 57.095 55.803 -0.052 0.000 0.840 29 Q CB -0.172 28.527 28.738 -0.066 0.000 0.898 29 Q HN 0.612 nan 8.270 nan 0.000 0.430 30 Q N -0.113 119.565 119.800 -0.203 0.000 2.123 30 Q HA -0.152 4.188 4.340 0.000 0.000 0.199 30 Q C 1.650 177.585 176.000 -0.110 0.000 0.966 30 Q CA 0.895 56.527 55.803 -0.286 0.000 0.845 30 Q CB -0.476 27.872 28.738 -0.651 0.000 0.907 30 Q HN 0.585 nan 8.270 nan 0.000 0.439 31 W N 1.377 122.566 121.300 -0.186 0.000 2.338 31 W HA -0.200 4.460 4.660 0.001 0.000 0.304 31 W C 1.800 178.353 176.519 0.056 0.000 1.212 31 W CA 1.656 58.970 57.345 -0.051 0.000 1.264 31 W CB -0.075 29.379 29.460 -0.010 0.000 1.142 31 W HN 0.136 nan 8.180 nan 0.000 0.512 32 A N 1.208 123.893 122.820 -0.224 0.000 1.940 32 A HA -0.216 4.104 4.320 0.000 0.000 0.219 32 A C 2.002 179.394 177.584 -0.320 0.000 1.176 32 A CA 2.121 53.960 52.037 -0.330 0.000 0.631 32 A CB -1.040 17.877 19.000 -0.140 0.000 0.814 32 A HN 0.415 nan 8.150 nan 0.000 0.446 33 I N -2.342 118.097 120.570 -0.218 0.000 2.233 33 I HA -0.179 3.992 4.170 0.000 0.000 0.243 33 I C 2.330 178.326 176.117 -0.202 0.000 1.093 33 I CA 1.392 62.573 61.300 -0.199 0.000 1.380 33 I CB -0.365 37.541 38.000 -0.156 0.000 1.067 33 I HN 0.427 nan 8.210 nan 0.000 0.413 34 F N 1.902 121.689 119.950 -0.272 0.000 2.095 34 F HA -0.262 4.265 4.527 0.001 0.000 0.298 34 F C 2.802 178.429 175.800 -0.288 0.000 1.104 34 F CA 1.741 59.672 58.000 -0.114 0.000 1.232 34 F CB -0.215 38.840 39.000 0.092 0.000 0.987 34 F HN -0.154 nan 8.300 nan 0.000 0.475 35 R N 0.408 120.622 120.500 -0.476 0.000 2.091 35 R HA -0.182 4.158 4.340 0.000 0.000 0.238 35 R C 2.335 178.408 176.300 -0.378 0.000 1.136 35 R CA 1.433 57.156 56.100 -0.629 0.000 0.959 35 R CB -0.696 28.939 30.300 -1.108 0.000 0.856 35 R HN 0.378 nan 8.270 nan 0.000 0.437 36 A N 1.000 123.598 122.820 -0.371 0.000 1.933 36 A HA -0.167 4.153 4.320 0.000 0.000 0.218 36 A C 1.962 179.335 177.584 -0.353 0.000 1.175 36 A CA 1.633 53.492 52.037 -0.298 0.000 0.628 36 A CB -0.255 18.589 19.000 -0.259 0.000 0.814 36 A HN 0.365 nan 8.150 nan 0.000 0.444 37 K N -2.180 117.896 120.400 -0.540 0.000 2.137 37 K HA 0.012 4.332 4.320 0.000 0.000 0.202 37 K C 1.093 177.191 176.600 -0.837 0.000 1.052 37 K CA 1.439 57.233 56.287 -0.821 0.000 0.961 37 K CB -0.083 31.580 32.500 -1.395 0.000 0.741 37 K HN 0.709 nan 8.250 nan 0.000 0.452 38 Y N -0.537 119.569 120.300 -0.323 0.000 2.453 38 Y HA 0.202 4.753 4.550 0.000 0.000 0.247 38 Y C 0.058 175.849 175.900 -0.181 0.000 1.124 38 Y CA -0.905 57.022 58.100 -0.288 0.000 1.243 38 Y CB 0.761 38.929 38.460 -0.486 0.000 1.213 38 Y HN -0.087 nan 8.280 nan 0.000 0.523 39 L N 2.349 123.549 121.223 -0.038 0.000 2.257 39 L HA 0.459 4.799 4.340 0.000 0.000 0.290 39 L C -0.276 176.561 176.870 -0.055 0.000 1.044 39 L CA -0.868 53.975 54.840 0.006 0.000 0.810 39 L CB 0.304 42.413 42.059 0.082 0.000 1.193 39 L HN -0.050 nan 8.230 nan 0.000 0.425 40 R N 5.204 125.649 120.500 -0.091 0.000 2.560 40 R HA 0.327 4.668 4.340 0.000 0.000 0.270 40 R C -1.694 174.564 176.300 -0.070 0.000 1.074 40 R CA -2.145 53.897 56.100 -0.097 0.000 1.140 40 R CB 0.089 30.303 30.300 -0.142 0.000 1.073 40 R HN 0.429 nan 8.270 nan 0.000 0.527 41 P HA -0.132 nan 4.420 nan 0.000 0.219 41 P C 1.010 178.307 177.300 -0.005 0.000 1.146 41 P CA 1.307 64.399 63.100 -0.013 0.000 0.808 41 P CB 0.190 31.886 31.700 -0.007 0.000 0.779 42 S N -1.796 113.886 115.700 -0.029 0.000 2.474 42 S HA 0.053 4.524 4.470 0.000 0.000 0.235 42 S C 1.797 176.403 174.600 0.010 0.000 0.997 42 S CA 1.074 59.280 58.200 0.010 0.000 0.949 42 S CB -1.279 61.919 63.200 -0.005 0.000 0.766 42 S HN 0.301 nan 8.310 nan 0.000 0.517 43 G N 0.949 109.690 108.800 -0.098 0.000 2.179 43 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 43 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 43 G C 0.085 174.765 174.900 -0.366 0.000 0.990 43 G CA -0.063 44.991 45.100 -0.076 0.000 0.646 43 G HN 0.739 nan 8.290 nan 0.000 0.517 44 R N 0.724 120.746 120.500 -0.796 0.000 2.340 44 R HA 0.539 4.880 4.340 0.000 0.000 0.300 44 R C -0.031 175.936 176.300 -0.555 0.000 1.069 44 R CA -0.341 55.019 56.100 -1.232 0.000 0.984 44 R CB 0.825 30.191 30.300 -1.556 0.000 1.003 44 R HN 0.037 nan 8.270 nan 0.000 0.459 45 V N 5.808 125.474 119.914 -0.414 0.000 2.406 45 V HA 0.127 4.247 4.120 0.000 0.000 0.272 45 V C -0.038 175.938 176.094 -0.197 0.000 1.043 45 V CA -0.563 61.661 62.300 -0.127 0.000 0.915 45 V CB 1.566 33.440 31.823 0.084 0.000 0.988 45 V HN 0.541 nan 8.190 nan 0.000 0.466 46 V N 5.779 125.612 119.914 -0.136 0.000 2.338 46 V HA 0.167 4.287 4.120 0.000 0.000 0.255 46 V C 0.646 176.547 176.094 -0.321 0.000 1.082 46 V CA -0.307 61.900 62.300 -0.155 0.000 0.951 46 V CB 0.839 32.628 31.823 -0.057 0.000 1.102 46 V HN 1.079 nan 8.190 nan 0.000 0.489 47 D N 1.809 121.906 120.400 -0.504 0.000 2.427 47 D HA 0.116 4.757 4.640 0.000 0.000 0.224 47 D C 0.484 176.406 176.300 -0.630 0.000 1.157 47 D CA -0.062 53.202 54.000 -1.226 0.000 0.828 47 D CB 0.719 40.775 40.800 -1.241 0.000 0.974 47 D HN 0.403 nan 8.370 nan 0.000 0.498 48 T N -1.821 112.583 114.554 -0.250 0.000 2.901 48 T HA 0.532 4.882 4.350 0.000 0.000 0.293 48 T C 1.269 175.967 174.700 -0.003 0.000 1.084 48 T CA -0.254 61.810 62.100 -0.059 0.000 1.008 48 T CB 1.724 70.602 68.868 0.016 0.000 1.170 48 T HN -0.012 nan 8.240 nan 0.000 0.509 49 G N 1.243 110.065 108.800 0.036 0.000 2.480 49 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 49 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 49 G C 1.153 176.077 174.900 0.040 0.000 1.200 49 G CA 0.989 46.120 45.100 0.052 0.000 0.782 49 G HN 0.814 nan 8.290 nan 0.000 0.554 50 N N 0.352 119.071 118.700 0.030 0.000 2.409 50 N HA 0.150 4.890 4.740 0.000 0.000 0.179 50 N C 1.556 177.077 175.510 0.018 0.000 1.032 50 N CA 0.400 53.465 53.050 0.025 0.000 0.898 50 N CB 0.120 38.623 38.487 0.027 0.000 0.971 50 N HN 0.484 nan 8.380 nan 0.000 0.441 51 G N 0.131 108.938 108.800 0.011 0.000 2.141 51 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 51 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 51 G C 0.648 175.552 174.900 0.007 0.000 0.982 51 G CA 0.085 45.185 45.100 -0.000 0.000 0.662 51 G HN 0.472 nan 8.290 nan 0.000 0.527 52 G N -0.637 108.170 108.800 0.012 0.000 3.189 52 G HA2 0.512 4.472 3.960 0.000 0.000 0.225 52 G HA3 0.512 4.472 3.960 0.000 0.000 0.225 52 G C 0.315 175.205 174.900 -0.017 0.000 1.159 52 G CA 0.597 45.707 45.100 0.016 0.000 0.763 52 G HN 0.525 nan 8.290 nan 0.000 0.549 53 E N -0.530 119.656 120.200 -0.022 0.000 2.369 53 E HA 0.668 5.019 4.350 0.000 0.000 0.270 53 E C -1.213 175.342 176.600 -0.075 0.000 0.909 53 E CA -0.558 55.795 56.400 -0.078 0.000 0.775 53 E CB 2.312 31.959 29.700 -0.088 0.000 1.270 53 E HN 0.048 nan 8.360 nan 0.000 0.445 54 S N 0.113 115.712 115.700 -0.169 0.000 2.579 54 S HA 0.561 5.031 4.470 0.000 0.000 0.272 54 S C -1.570 172.842 174.600 -0.314 0.000 1.141 54 S CA -0.773 57.340 58.200 -0.146 0.000 0.843 54 S CB 1.131 64.179 63.200 -0.253 0.000 1.122 54 S HN 0.441 nan 8.310 nan 0.000 0.468 55 H N -0.337 118.730 119.070 -0.004 0.000 2.977 55 H HA 0.413 4.969 4.556 0.000 0.000 0.350 55 H C 1.086 176.455 175.328 0.068 0.000 1.238 55 H CA -0.375 55.696 56.048 0.039 0.000 1.124 55 H CB 1.100 30.907 29.762 0.075 0.000 1.866 55 H HN 0.544 nan 8.280 nan 0.000 0.550 56 S N 0.045 115.880 115.700 0.224 0.000 2.382 56 S HA -0.182 4.288 4.470 0.000 0.000 0.228 56 S C 1.350 175.918 174.600 -0.053 0.000 1.027 56 S CA 1.648 59.883 58.200 0.059 0.000 0.991 56 S CB -0.135 63.116 63.200 0.085 0.000 0.823 56 S HN 0.641 nan 8.310 nan 0.000 0.469 57 E N 1.844 122.053 120.200 0.015 0.000 2.077 57 E HA 0.047 4.397 4.350 0.000 0.000 0.193 57 E C 2.315 178.863 176.600 -0.088 0.000 0.989 57 E CA 1.153 57.461 56.400 -0.152 0.000 0.800 57 E CB -0.957 28.734 29.700 -0.016 0.000 0.746 57 E HN 0.657 nan 8.360 nan 0.000 0.452 58 G N 0.531 109.418 108.800 0.145 0.000 2.421 58 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 58 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 58 G C 1.458 176.433 174.900 0.125 0.000 1.171 58 G CA 0.508 45.761 45.100 0.255 0.000 0.775 58 G HN 0.091 nan 8.290 nan 0.000 0.543 59 Q N 0.573 120.379 119.800 0.010 0.000 2.084 59 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 59 Q C 2.787 178.684 176.000 -0.172 0.000 0.978 59 Q CA 1.499 57.271 55.803 -0.051 0.000 0.844 59 Q CB -1.126 27.596 28.738 -0.027 0.000 0.898 59 Q HN 0.438 nan 8.270 nan 0.000 0.426 60 G N -0.388 108.247 108.800 -0.275 0.000 2.421 60 G HA2 -0.258 3.703 3.960 0.000 0.000 0.216 60 G HA3 -0.258 3.703 3.960 0.000 0.000 0.216 60 G C 1.119 175.769 174.900 -0.417 0.000 1.171 60 G CA 0.658 45.520 45.100 -0.397 0.000 0.775 60 G HN 0.270 nan 8.290 nan 0.000 0.543 61 Y N 1.480 121.566 120.300 -0.357 0.000 2.145 61 Y HA 0.096 4.646 4.550 0.000 0.000 0.286 61 Y C 2.544 177.724 175.900 -1.199 0.000 1.145 61 Y CA -0.143 57.481 58.100 -0.792 0.000 1.148 61 Y CB -1.111 37.015 38.460 -0.558 0.000 0.981 61 Y HN 0.212 nan 8.280 nan 0.000 0.507 65 F N 1.438 121.250 119.950 -0.230 0.000 2.113 65 F HA 0.151 4.678 4.527 0.000 0.000 0.297 65 F C 2.688 178.020 175.800 -0.780 0.000 1.103 65 F CA 1.554 59.317 58.000 -0.395 0.000 1.248 65 F CB -1.635 37.146 39.000 -0.364 0.000 0.999 65 F HN 0.253 nan 8.300 nan 0.000 0.475 66 A N 0.184 122.453 122.820 -0.919 0.000 1.902 66 A HA -0.029 4.291 4.320 0.000 0.000 0.217 66 A C 2.490 179.941 177.584 -0.221 0.000 1.181 66 A CA 1.948 53.413 52.037 -0.952 0.000 0.623 66 A CB -1.266 17.425 19.000 -0.516 0.000 0.818 66 A HN 0.292 nan 8.150 nan 0.000 0.443 67 A N -0.515 122.300 122.820 -0.009 0.000 1.902 67 A HA -0.079 4.241 4.320 0.000 0.000 0.217 67 A C 2.425 179.906 177.584 -0.172 0.000 1.181 67 A CA 2.089 54.077 52.037 -0.083 0.000 0.623 67 A CB -0.890 17.995 19.000 -0.191 0.000 0.818 67 A HN 0.459 nan 8.150 nan 0.000 0.443 68 S N -0.263 115.368 115.700 -0.114 0.000 2.399 68 S HA 0.023 4.493 4.470 0.000 0.000 0.231 68 S C 1.994 176.548 174.600 -0.077 0.000 1.022 68 S CA 1.037 59.189 58.200 -0.081 0.000 0.983 68 S CB -0.276 62.924 63.200 -0.001 0.000 0.803 68 S HN 0.784 nan 8.310 nan 0.000 0.480 69 A N 0.253 123.011 122.820 -0.104 0.000 2.218 69 A HA 0.502 4.822 4.320 0.000 0.000 0.209 69 A C 1.608 179.221 177.584 0.047 0.000 1.168 69 A CA 0.709 52.731 52.037 -0.025 0.000 0.804 69 A CB -0.672 18.311 19.000 -0.028 0.000 0.834 69 A HN 0.860 nan 8.150 nan 0.000 0.482 70 G N -0.139 108.697 108.800 0.060 0.000 2.147 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 70 G C -0.097 175.022 174.900 0.364 0.000 1.005 70 G CA 0.358 45.597 45.100 0.233 0.000 0.713 70 G HN 0.551 nan 8.290 nan 0.000 0.515 71 D N 0.290 120.856 120.400 0.278 0.000 2.494 71 D HA 0.383 5.023 4.640 0.000 0.000 0.217 71 D C 1.577 177.958 176.300 0.135 0.000 1.153 71 D CA -0.673 53.465 54.000 0.229 0.000 0.954 71 D CB 0.441 41.435 40.800 0.323 0.000 1.034 71 D HN 0.113 nan 8.370 nan 0.000 0.518 72 L N 4.244 125.370 121.223 -0.162 0.000 2.056 72 L HA 0.007 4.347 4.340 0.000 0.000 0.207 72 L C 2.030 178.843 176.870 -0.095 0.000 1.078 72 L CA 2.052 56.551 54.840 -0.568 0.000 0.749 72 L CB -0.657 40.821 42.059 -0.968 0.000 0.901 72 L HN 0.359 nan 8.230 nan 0.000 0.433 73 A N -1.288 121.534 122.820 0.003 0.000 1.883 73 A HA -0.211 4.110 4.320 0.000 0.000 0.217 73 A C 2.395 180.069 177.584 0.150 0.000 1.186 73 A CA 2.179 54.263 52.037 0.078 0.000 0.624 73 A CB -1.020 18.027 19.000 0.079 0.000 0.822 73 A HN 0.536 nan 8.150 nan 0.000 0.444 74 S N -1.423 114.409 115.700 0.220 0.000 2.383 74 S HA -0.076 4.394 4.470 0.000 0.000 0.227 74 S C 1.636 176.374 174.600 0.230 0.000 1.026 74 S CA 1.202 59.574 58.200 0.286 0.000 0.981 74 S CB -0.498 63.024 63.200 0.537 0.000 0.818 74 S HN 0.592 nan 8.310 nan 0.000 0.472 75 F N 2.464 122.464 119.950 0.084 0.000 2.095 75 F HA -0.214 4.313 4.527 0.000 0.000 0.298 75 F C 2.446 178.311 175.800 0.109 0.000 1.104 75 F CA 1.670 59.696 58.000 0.044 0.000 1.232 75 F CB -0.409 38.603 39.000 0.020 0.000 0.987 75 F HN 0.181 nan 8.300 nan 0.000 0.475 76 Q N -0.201 119.801 119.800 0.337 0.000 2.061 76 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 76 Q C 1.649 177.751 176.000 0.171 0.000 0.984 76 Q CA 1.222 57.216 55.803 0.317 0.000 0.846 76 Q CB -0.513 28.383 28.738 0.263 0.000 0.902 76 Q HN 0.367 nan 8.270 nan 0.000 0.421 82 A N 1.259 124.157 122.820 0.130 0.000 1.902 82 A HA -0.103 4.217 4.320 0.000 0.000 0.217 82 A C 1.883 179.421 177.584 -0.076 0.000 1.181 82 A CA 2.053 54.139 52.037 0.083 0.000 0.623 82 A CB -0.841 18.279 19.000 0.201 0.000 0.818 82 A HN 0.345 nan 8.150 nan 0.000 0.443 83 R N -0.365 119.915 120.500 -0.366 0.000 2.075 83 R HA -0.132 4.208 4.340 0.000 0.000 0.232 83 R C 2.405 178.493 176.300 -0.353 0.000 1.126 83 R CA 2.201 58.013 56.100 -0.480 0.000 0.963 83 R CB -0.517 29.166 30.300 -1.030 0.000 0.858 83 R HN 0.673 nan 8.270 nan 0.000 0.435 84 T N -1.594 112.715 114.554 -0.408 0.000 2.904 84 T HA 0.010 4.360 4.350 0.000 0.000 0.267 84 T C 1.492 175.954 174.700 -0.398 0.000 1.059 84 T CA 1.094 62.978 62.100 -0.360 0.000 1.137 84 T CB -0.129 68.534 68.868 -0.341 0.000 0.879 84 T HN 0.250 nan 8.240 nan 0.000 0.467 85 N N 0.400 118.725 118.700 -0.624 0.000 2.414 85 N HA 0.295 5.035 4.740 0.000 0.000 0.177 85 N C 1.526 176.828 175.510 -0.345 0.000 1.062 85 N CA 0.450 53.110 53.050 -0.651 0.000 0.890 85 N CB 0.539 38.120 38.487 -1.509 0.000 1.070 85 N HN 0.391 nan 8.380 nan 0.000 0.454 86 L N 0.094 121.181 121.223 -0.227 0.000 2.685 86 L HA 0.213 4.553 4.340 0.000 0.000 0.235 86 L C 0.895 177.795 176.870 0.050 0.000 1.070 86 L CA 0.011 54.868 54.840 0.029 0.000 0.888 86 L CB 0.346 42.520 42.059 0.192 0.000 1.203 86 L HN -0.021 nan 8.230 nan 0.000 0.499 87 Q N 0.958 120.743 119.800 -0.025 0.000 2.337 87 Q HA 0.073 4.413 4.340 0.000 0.000 0.270 87 Q C -0.327 175.551 176.000 -0.203 0.000 1.002 87 Q CA 0.071 55.632 55.803 -0.402 0.000 0.888 87 Q CB 0.582 29.063 28.738 -0.429 0.000 1.222 87 Q HN 0.288 nan 8.270 nan 0.000 0.400 88 H N 0.327 119.238 119.070 -0.264 0.000 2.730 88 H HA 0.009 4.566 4.556 0.000 0.000 0.376 88 H C 1.163 176.413 175.328 -0.130 0.000 1.299 88 H CA 0.347 56.309 56.048 -0.143 0.000 1.447 88 H CB 0.978 30.673 29.762 -0.112 0.000 1.493 88 H HN 0.835 nan 8.280 nan 0.000 0.619 89 T N -2.568 112.016 114.554 0.050 0.000 3.042 89 T HA -0.059 4.292 4.350 0.000 0.000 0.245 89 T C 1.491 176.189 174.700 -0.002 0.000 1.029 89 T CA 0.436 62.534 62.100 -0.003 0.000 1.120 89 T CB -0.070 68.788 68.868 -0.017 0.000 0.917 89 T HN 0.381 nan 8.240 nan 0.000 0.467 90 N N 2.679 121.376 118.700 -0.005 0.000 2.422 90 N HA 0.136 4.876 4.740 0.000 0.000 0.181 90 N C -0.489 175.028 175.510 0.012 0.000 1.080 90 N CA 0.420 53.465 53.050 -0.007 0.000 0.893 90 N CB 0.210 38.681 38.487 -0.027 0.000 0.973 90 N HN 0.807 nan 8.380 nan 0.000 0.456 91 D N -2.733 117.691 120.400 0.040 0.000 2.610 91 D HA 0.298 4.938 4.640 0.000 0.000 0.271 91 D C -0.288 176.021 176.300 0.015 0.000 1.174 91 D CA -0.660 53.370 54.000 0.051 0.000 0.949 91 D CB 0.774 41.627 40.800 0.088 0.000 1.430 91 D HN -0.336 nan 8.370 nan 0.000 0.467 92 K N -0.084 120.297 120.400 -0.032 0.000 2.387 92 K HA 0.294 4.614 4.320 0.000 0.000 0.198 92 K C 0.217 176.592 176.600 -0.374 0.000 1.022 92 K CA -0.163 56.031 56.287 -0.155 0.000 1.128 92 K CB -0.247 32.222 32.500 -0.051 0.000 0.853 92 K HN 0.446 nan 8.250 nan 0.000 0.523 93 L N 0.103 121.168 121.223 -0.263 0.000 2.479 93 L HA 0.283 4.623 4.340 0.000 0.000 0.248 93 L C 0.107 176.428 176.870 -0.915 0.000 1.205 93 L CA -0.445 54.198 54.840 -0.328 0.000 0.817 93 L CB 0.080 42.129 42.059 -0.017 0.000 1.162 93 L HN -0.167 nan 8.230 nan 0.000 0.486 94 F N -1.143 118.585 119.950 -0.369 0.000 2.508 94 F HA 0.323 4.850 4.527 0.000 0.000 0.325 94 F C 0.515 176.153 175.800 -0.271 0.000 1.090 94 F CA -0.644 57.132 58.000 -0.373 0.000 0.945 94 F CB 1.682 40.622 39.000 -0.100 0.000 1.156 94 F HN 0.268 nan 8.300 nan 0.000 0.463 95 S N 2.986 118.682 115.700 -0.006 0.000 2.560 95 S HA -0.074 4.396 4.470 0.000 0.000 0.284 95 S C 0.957 175.748 174.600 0.318 0.000 1.327 95 S CA -0.601 57.773 58.200 0.290 0.000 1.055 95 S CB 0.369 63.729 63.200 0.267 0.000 0.868 95 S HN 0.868 nan 8.310 nan 0.000 0.506 96 W N 4.268 125.697 121.300 0.216 0.000 2.518 96 W HA 0.178 4.838 4.660 0.000 0.000 0.273 96 W C 0.388 177.050 176.519 0.238 0.000 1.247 96 W CA 0.133 57.617 57.345 0.232 0.000 1.288 96 W CB -0.159 29.460 29.460 0.264 0.000 1.107 96 W HN 0.525 nan 8.180 nan 0.000 0.586 97 R N -0.156 119.920 120.500 -0.707 0.000 2.698 97 R HA 0.451 4.791 4.340 0.000 0.000 0.275 97 R C -2.208 173.850 176.300 -0.403 0.000 1.001 97 R CA -0.765 54.801 56.100 -0.891 0.000 0.896 97 R CB 2.038 31.270 30.300 -1.780 0.000 1.218 97 R HN -0.105 nan 8.270 nan 0.000 0.462 98 F N 5.122 124.802 119.950 -0.451 0.000 2.507 98 F HA 0.513 5.040 4.527 0.000 0.000 0.325 98 F C -1.651 173.981 175.800 -0.282 0.000 1.116 98 F CA -0.744 57.133 58.000 -0.206 0.000 0.930 98 F CB 1.260 40.329 39.000 0.115 0.000 1.146 98 F HN 0.307 nan 8.300 nan 0.000 0.447 99 L N 6.770 127.493 121.223 -0.834 0.000 2.318 99 L HA 0.398 4.738 4.340 0.000 0.000 0.277 99 L C -0.262 176.121 176.870 -0.812 0.000 1.008 99 L CA -0.838 53.539 54.840 -0.771 0.000 0.846 99 L CB 1.429 42.895 42.059 -0.988 0.000 1.220 99 L HN 0.603 nan 8.230 nan 0.000 0.423 100 K N 2.064 122.192 120.400 -0.454 0.000 2.451 100 K HA 0.305 4.625 4.320 0.000 0.000 0.280 100 K C 1.173 177.764 176.600 -0.015 0.000 1.020 100 K CA 1.169 57.359 56.287 -0.161 0.000 1.008 100 K CB 0.593 33.202 32.500 0.181 0.000 0.917 100 K HN 0.772 nan 8.250 nan 0.000 0.478 101 G N 2.685 111.491 108.800 0.009 0.000 2.299 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 101 G C -0.316 174.625 174.900 0.069 0.000 1.027 101 G CA 0.138 45.276 45.100 0.064 0.000 0.619 101 G HN 0.756 nan 8.290 nan 0.000 0.513 102 H N 1.757 120.738 119.070 -0.149 0.000 2.815 102 H HA 0.450 5.006 4.556 0.000 0.000 0.350 102 H C 1.678 176.936 175.328 -0.117 0.000 1.080 102 H CA 0.326 56.297 56.048 -0.128 0.000 1.433 102 H CB 0.747 30.415 29.762 -0.156 0.000 1.432 102 H HN 0.181 nan 8.280 nan 0.000 0.592 103 Q N 2.657 122.453 119.800 -0.005 0.000 1.800 103 Q HA -0.097 4.243 4.340 0.000 0.000 0.292 103 Q C -1.300 174.690 176.000 -0.017 0.000 1.027 103 Q CA 1.340 57.133 55.803 -0.017 0.000 0.890 103 Q CB -1.705 27.019 28.738 -0.023 0.000 0.968 103 Q HN 0.597 nan 8.270 nan 0.000 0.415 104 P HA 0.105 nan 4.420 nan 0.000 0.282 104 P C -2.067 175.191 177.300 -0.070 0.000 1.262 104 P CA -1.003 62.080 63.100 -0.027 0.000 0.773 104 P CB 0.805 32.498 31.700 -0.011 0.000 0.879 105 P HA -0.062 nan 4.420 nan 0.000 0.221 105 P C -0.031 177.056 177.300 -0.355 0.000 1.150 105 P CA 1.082 63.957 63.100 -0.376 0.000 0.800 105 P CB 0.342 31.756 31.700 -0.476 0.000 0.787 106 V N 1.921 121.749 119.914 -0.144 0.000 2.260 106 V HA 0.164 4.284 4.120 0.000 0.000 0.263 106 V C -1.418 174.665 176.094 -0.018 0.000 1.036 106 V CA -0.984 61.275 62.300 -0.069 0.000 0.874 106 V CB 1.084 32.922 31.823 0.025 0.000 1.116 106 V HN 0.112 nan 8.190 nan 0.000 0.454 107 P HA 0.001 nan 4.420 nan 0.000 0.225 107 P C 0.180 177.527 177.300 0.078 0.000 1.156 107 P CA 0.827 63.943 63.100 0.027 0.000 0.787 107 P CB 0.707 32.424 31.700 0.029 0.000 0.802 108 D N 0.200 120.672 120.400 0.121 0.000 2.414 108 D HA 0.119 4.759 4.640 0.000 0.000 0.232 108 D C 0.794 177.263 176.300 0.282 0.000 1.070 108 D CA -0.467 53.674 54.000 0.235 0.000 0.839 108 D CB 1.010 42.056 40.800 0.410 0.000 1.079 108 D HN -0.306 nan 8.370 nan 0.000 0.521 109 K N 2.268 122.812 120.400 0.239 0.000 2.444 109 K HA 0.042 4.362 4.320 0.000 0.000 0.193 109 K C 0.506 177.357 176.600 0.419 0.000 1.024 109 K CA -0.247 56.213 56.287 0.288 0.000 1.077 109 K CB -0.451 32.108 32.500 0.098 0.000 0.833 109 K HN 0.331 nan 8.250 nan 0.000 0.517 110 N N 3.380 122.319 118.700 0.397 0.000 2.395 110 N HA -0.085 4.655 4.740 0.000 0.000 0.246 110 N C -0.172 175.630 175.510 0.486 0.000 1.246 110 N CA 0.237 53.510 53.050 0.372 0.000 0.879 110 N CB 0.416 39.054 38.487 0.252 0.000 1.098 110 N HN 0.223 nan 8.380 nan 0.000 0.444 111 N N 0.846 119.786 118.700 0.399 0.000 2.485 111 N HA 0.547 5.287 4.740 0.000 0.000 0.280 111 N C -1.510 174.193 175.510 0.321 0.000 1.205 111 N CA -0.764 52.506 53.050 0.367 0.000 0.959 111 N CB 1.246 39.901 38.487 0.279 0.000 1.206 111 N HN 0.421 nan 8.380 nan 0.000 0.545 112 A N 0.120 123.111 122.820 0.285 0.000 2.311 112 A HA 0.433 4.753 4.320 0.000 0.000 0.306 112 A C 0.749 178.344 177.584 0.019 0.000 1.189 112 A CA -0.708 51.439 52.037 0.184 0.000 0.791 112 A CB 0.578 19.684 19.000 0.176 0.000 1.172 112 A HN 0.707 nan 8.150 nan 0.000 0.481 113 T N 1.174 115.751 114.554 0.037 0.000 2.803 113 T HA -0.161 4.189 4.350 0.000 0.000 0.269 113 T C 1.616 176.187 174.700 -0.213 0.000 1.052 113 T CA 2.138 64.232 62.100 -0.011 0.000 1.136 113 T CB -0.236 68.695 68.868 0.105 0.000 0.864 113 T HN 0.886 nan 8.240 nan 0.000 0.467 114 D N 1.105 121.134 120.400 -0.618 0.000 2.178 114 D HA -0.015 4.625 4.640 0.000 0.000 0.202 114 D C 2.291 178.349 176.300 -0.403 0.000 0.974 114 D CA 1.179 54.844 54.000 -0.558 0.000 0.841 114 D CB -1.088 39.236 40.800 -0.794 0.000 0.953 114 D HN 0.441 nan 8.370 nan 0.000 0.478 115 G N 0.976 109.572 108.800 -0.339 0.000 2.421 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 115 G C 1.351 176.103 174.900 -0.247 0.000 1.171 115 G CA 0.987 45.928 45.100 -0.266 0.000 0.775 115 G HN 0.168 nan 8.290 nan 0.000 0.543 116 D N 0.666 121.009 120.400 -0.096 0.000 2.104 116 D HA -0.086 4.554 4.640 0.000 0.000 0.194 116 D C 2.591 178.818 176.300 -0.121 0.000 0.994 116 D CA 0.600 54.611 54.000 0.018 0.000 0.830 116 D CB -0.334 40.544 40.800 0.131 0.000 0.959 116 D HN 0.296 nan 8.370 nan 0.000 0.452 117 L N 0.160 121.290 121.223 -0.154 0.000 2.156 117 L HA -0.076 4.265 4.340 0.000 0.000 0.208 117 L C 2.518 179.231 176.870 -0.261 0.000 1.095 117 L CA 0.361 55.096 54.840 -0.175 0.000 0.770 117 L CB -0.184 41.773 42.059 -0.170 0.000 0.914 117 L HN 0.013 nan 8.230 nan 0.000 0.439 118 L N -0.600 120.430 121.223 -0.321 0.000 2.072 118 L HA -0.186 4.154 4.340 0.000 0.000 0.205 118 L C 2.408 179.066 176.870 -0.353 0.000 1.079 118 L CA 1.169 55.800 54.840 -0.348 0.000 0.752 118 L CB -0.248 41.520 42.059 -0.485 0.000 0.906 118 L HN 0.173 nan 8.230 nan 0.000 0.436 119 I N -0.230 120.093 120.570 -0.412 0.000 2.179 119 I HA -0.283 3.887 4.170 0.000 0.000 0.242 119 I C 2.776 178.627 176.117 -0.443 0.000 1.088 119 I CA 1.189 62.204 61.300 -0.475 0.000 1.357 119 I CB -0.436 37.150 38.000 -0.690 0.000 1.051 119 I HN 0.198 nan 8.210 nan 0.000 0.409 120 A N 0.691 123.250 122.820 -0.434 0.000 1.902 120 A HA -0.221 4.099 4.320 0.000 0.000 0.217 120 A C 2.250 179.585 177.584 -0.415 0.000 1.181 120 A CA 1.525 53.206 52.037 -0.593 0.000 0.623 120 A CB -0.812 17.519 19.000 -1.114 0.000 0.818 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 L N -0.057 121.008 121.223 -0.263 0.000 1.989 121 L HA -0.123 4.217 4.340 0.000 0.000 0.211 121 L C 2.677 179.462 176.870 -0.141 0.000 1.071 121 L CA 2.428 57.186 54.840 -0.136 0.000 0.749 121 L CB -0.906 41.054 42.059 -0.164 0.000 0.890 121 L HN 0.346 nan 8.230 nan 0.000 0.431 122 A N -0.603 122.119 122.820 -0.164 0.000 1.908 122 A HA -0.197 4.123 4.320 0.000 0.000 0.218 122 A C 2.292 179.820 177.584 -0.093 0.000 1.181 122 A CA 2.145 54.136 52.037 -0.077 0.000 0.627 122 A CB -0.982 17.987 19.000 -0.052 0.000 0.818 122 A HN 0.529 nan 8.150 nan 0.000 0.445 123 L N -0.833 120.267 121.223 -0.205 0.000 2.056 123 L HA -0.107 4.233 4.340 0.000 0.000 0.207 123 L C 2.834 179.595 176.870 -0.182 0.000 1.078 123 L CA 1.070 55.744 54.840 -0.276 0.000 0.749 123 L CB -0.698 41.088 42.059 -0.456 0.000 0.901 123 L HN 0.493 nan 8.230 nan 0.000 0.433 124 G N -0.578 108.141 108.800 -0.136 0.000 2.418 124 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 124 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 124 G C 1.727 176.564 174.900 -0.105 0.000 1.158 124 G CA 0.208 45.268 45.100 -0.066 0.000 0.771 124 G HN 0.136 nan 8.290 nan 0.000 0.545 125 R N 0.747 121.163 120.500 -0.141 0.000 2.075 125 R HA 0.052 4.392 4.340 0.000 0.000 0.232 125 R C 2.931 179.048 176.300 -0.304 0.000 1.126 125 R CA 1.285 57.276 56.100 -0.181 0.000 0.963 125 R CB -1.038 29.174 30.300 -0.146 0.000 0.858 125 R HN 0.351 nan 8.270 nan 0.000 0.435 126 A N 0.645 123.230 122.820 -0.393 0.000 1.930 126 A HA -0.027 4.293 4.320 0.000 0.000 0.217 126 A C 2.424 179.931 177.584 -0.129 0.000 1.175 126 A CA 1.659 53.380 52.037 -0.527 0.000 0.627 126 A CB -0.980 17.301 19.000 -1.199 0.000 0.815 126 A HN 0.411 nan 8.150 nan 0.000 0.443 127 G N -0.278 108.521 108.800 -0.002 0.000 2.440 127 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 127 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 127 G C 1.674 176.560 174.900 -0.022 0.000 1.154 127 G CA 1.293 46.447 45.100 0.090 0.000 0.767 127 G HN 0.574 nan 8.290 nan 0.000 0.552 128 K N 0.168 120.510 120.400 -0.097 0.000 2.031 128 K HA 0.017 4.337 4.320 0.000 0.000 0.205 128 K C 2.560 179.059 176.600 -0.169 0.000 1.049 128 K CA 0.870 57.090 56.287 -0.111 0.000 0.939 128 K CB -0.152 32.281 32.500 -0.111 0.000 0.717 128 K HN 0.226 nan 8.250 nan 0.000 0.438 129 R N -0.541 119.763 120.500 -0.326 0.000 2.096 129 R HA -0.091 4.249 4.340 0.000 0.000 0.235 129 R C 1.205 177.266 176.300 -0.398 0.000 1.127 129 R CA 1.562 57.374 56.100 -0.479 0.000 0.968 129 R CB -0.052 29.731 30.300 -0.860 0.000 0.861 129 R HN 0.144 nan 8.270 nan 0.000 0.440 130 F N 0.823 120.730 119.950 -0.071 0.000 2.695 130 F HA 0.289 4.817 4.527 0.001 0.000 0.303 130 F C 0.069 175.832 175.800 -0.063 0.000 1.091 130 F CA -0.247 57.719 58.000 -0.057 0.000 1.300 130 F CB 0.003 38.975 39.000 -0.047 0.000 1.071 130 F HN 0.010 nan 8.300 nan 0.000 0.578 131 Q N 1.055 120.892 119.800 0.062 0.000 2.452 131 Q HA -0.209 4.131 4.340 0.000 0.000 0.318 131 Q C -0.445 175.549 176.000 -0.010 0.000 1.386 131 Q CA 0.258 56.070 55.803 0.014 0.000 0.872 131 Q CB -1.031 27.715 28.738 0.015 0.000 1.151 131 Q HN 0.250 nan 8.270 nan 0.000 0.417 132 R N 0.830 121.311 120.500 -0.032 0.000 2.312 132 R HA 0.180 4.520 4.340 0.000 0.000 0.310 132 R C -1.722 174.514 176.300 -0.107 0.000 1.064 132 R CA -1.841 54.159 56.100 -0.166 0.000 0.983 132 R CB 0.841 30.855 30.300 -0.477 0.000 1.139 132 R HN 0.129 nan 8.270 nan 0.000 0.536 133 P HA -0.170 nan 4.420 nan 0.000 0.220 133 P C 0.556 177.862 177.300 0.010 0.000 1.148 133 P CA 1.103 64.192 63.100 -0.017 0.000 0.803 133 P CB 0.364 32.055 31.700 -0.014 0.000 0.782 134 D N -0.539 119.848 120.400 -0.021 0.000 2.144 134 D HA -0.223 4.417 4.640 0.000 0.000 0.200 134 D C 2.122 178.543 176.300 0.201 0.000 0.978 134 D CA 1.134 55.172 54.000 0.064 0.000 0.833 134 D CB -1.354 39.472 40.800 0.044 0.000 0.961 134 D HN 0.313 nan 8.370 nan 0.000 0.470 135 Y N 0.493 120.838 120.300 0.075 0.000 2.242 135 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 135 Y C 2.686 178.566 175.900 -0.034 0.000 1.137 135 Y CA -0.167 57.940 58.100 0.012 0.000 1.181 135 Y CB 0.061 38.504 38.460 -0.028 0.000 0.989 135 Y HN -0.088 nan 8.280 nan 0.000 0.527 136 I N 0.611 121.267 120.570 0.144 0.000 2.179 136 I HA -0.309 3.861 4.170 0.000 0.000 0.242 136 I C 2.181 178.341 176.117 0.073 0.000 1.088 136 I CA 1.576 62.919 61.300 0.071 0.000 1.357 136 I CB -1.295 36.730 38.000 0.042 0.000 1.051 136 I HN 0.385 nan 8.210 nan 0.000 0.409 137 Q N 0.328 120.181 119.800 0.088 0.000 2.084 137 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 137 Q C 1.834 177.895 176.000 0.101 0.000 0.978 137 Q CA 1.574 57.430 55.803 0.090 0.000 0.844 137 Q CB -0.109 28.685 28.738 0.093 0.000 0.898 137 Q HN 0.494 nan 8.270 nan 0.000 0.426 138 D N 0.753 121.231 120.400 0.131 0.000 2.144 138 D HA -0.060 4.580 4.640 0.000 0.000 0.199 138 D C 0.751 177.046 176.300 -0.008 0.000 0.984 138 D CA 0.939 55.019 54.000 0.133 0.000 0.834 138 D CB -0.252 40.665 40.800 0.195 0.000 0.955 138 D HN 0.227 nan 8.370 nan 0.000 0.465 142 I N -0.161 120.421 120.570 0.020 0.000 2.202 142 I HA -0.217 3.953 4.170 0.000 0.000 0.242 142 I C 2.310 178.475 176.117 0.080 0.000 1.091 142 I CA 1.706 63.007 61.300 0.001 0.000 1.368 142 I CB -0.409 37.541 38.000 -0.082 0.000 1.058 142 I HN 0.469 nan 8.210 nan 0.000 0.410 143 Y N 1.246 121.625 120.300 0.132 0.000 2.193 143 Y HA -0.206 4.344 4.550 0.001 0.000 0.285 143 Y C 2.628 178.716 175.900 0.314 0.000 1.166 143 Y CA 1.228 59.476 58.100 0.247 0.000 1.181 143 Y CB -1.541 37.029 38.460 0.184 0.000 0.976 143 Y HN 0.144 nan 8.280 nan 0.000 0.520 144 G N -0.453 108.556 108.800 0.348 0.000 2.440 144 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 144 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 144 G C 1.373 176.359 174.900 0.143 0.000 1.154 144 G CA 1.361 46.591 45.100 0.216 0.000 0.767 144 G HN 0.300 nan 8.290 nan 0.000 0.552 145 D N -0.098 120.384 120.400 0.136 0.000 2.194 145 D HA -0.020 4.621 4.640 0.000 0.000 0.204 145 D C 2.794 179.161 176.300 0.112 0.000 0.964 145 D CA 0.332 54.391 54.000 0.098 0.000 0.846 145 D CB -0.109 40.738 40.800 0.078 0.000 0.962 145 D HN 0.189 nan 8.370 nan 0.000 0.490 146 V N 1.247 121.270 119.914 0.181 0.000 2.343 146 V HA -0.217 3.903 4.120 0.000 0.000 0.247 146 V C 2.487 178.634 176.094 0.088 0.000 1.051 146 V CA 1.067 63.483 62.300 0.193 0.000 1.036 146 V CB -0.390 31.642 31.823 0.349 0.000 0.654 146 V HN 0.139 nan 8.190 nan 0.000 0.451 147 L N 0.731 121.962 121.223 0.014 0.000 2.017 147 L HA -0.128 4.212 4.340 0.000 0.000 0.208 147 L C 2.204 178.957 176.870 -0.195 0.000 1.073 147 L CA 2.016 56.642 54.840 -0.357 0.000 0.745 147 L CB -0.907 40.773 42.059 -0.632 0.000 0.894 147 L HN 0.313 nan 8.230 nan 0.000 0.432 148 N N -0.547 118.103 118.700 -0.083 0.000 2.171 148 N HA -0.017 4.724 4.740 0.000 0.000 0.184 148 N C 0.746 176.247 175.510 -0.016 0.000 1.021 148 N CA 0.921 53.942 53.050 -0.049 0.000 0.854 148 N CB -0.224 38.256 38.487 -0.011 0.000 0.994 148 N HN 0.289 nan 8.380 nan 0.000 0.426 154 A N 1.891 124.792 122.820 0.135 0.000 2.497 154 A HA 0.774 5.094 4.320 0.000 0.000 0.280 154 A C 0.376 178.059 177.584 0.166 0.000 1.065 154 A CA 0.149 52.279 52.037 0.154 0.000 0.781 154 A CB 0.890 20.004 19.000 0.191 0.000 1.289 154 A HN 1.113 nan 8.150 nan 0.000 0.415 155 G N 3.379 112.233 108.800 0.089 0.000 2.611 155 G HA2 -0.246 3.715 3.960 0.000 0.000 0.301 155 G HA3 -0.246 3.715 3.960 0.000 0.000 0.301 155 G C -0.873 173.978 174.900 -0.082 0.000 1.233 155 G CA 0.478 45.587 45.100 0.016 0.000 0.993 155 G HN 1.002 nan 8.290 nan 0.000 0.553 156 P HA 0.243 nan 4.420 nan 0.000 0.257 156 P C -0.375 176.714 177.300 -0.352 0.000 1.281 156 P CA 0.535 63.418 63.100 -0.361 0.000 0.826 156 P CB 0.001 31.414 31.700 -0.478 0.000 1.237 157 Y N -1.206 119.115 120.300 0.035 0.000 2.567 157 Y HA 0.456 5.006 4.550 0.000 0.000 0.333 157 Y C 0.569 176.500 175.900 0.051 0.000 1.106 157 Y CA -1.459 56.667 58.100 0.045 0.000 1.157 157 Y CB 1.397 39.890 38.460 0.056 0.000 1.277 157 Y HN -0.438 nan 8.280 nan 0.000 0.490 158 V N 3.474 123.535 119.914 0.245 0.000 2.347 158 V HA 0.452 4.572 4.120 0.000 0.000 0.280 158 V C -0.334 175.872 176.094 0.188 0.000 1.021 158 V CA -0.696 61.697 62.300 0.155 0.000 0.847 158 V CB 0.999 32.878 31.823 0.093 0.000 0.990 158 V HN 0.624 nan 8.190 nan 0.000 0.444 159 V N 4.157 124.172 119.914 0.170 0.000 2.994 159 V HA 0.794 4.914 4.120 0.000 0.000 0.318 159 V C -0.451 175.719 176.094 0.128 0.000 1.085 159 V CA -0.796 61.622 62.300 0.198 0.000 0.998 159 V CB 1.938 33.869 31.823 0.180 0.000 1.063 159 V HN 0.626 nan 8.190 nan 0.000 0.447 163 G N -0.437 108.383 108.800 0.034 0.000 2.466 163 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 163 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 163 G C 0.194 175.319 174.900 0.374 0.000 1.460 163 G CA 0.169 45.458 45.100 0.316 0.000 0.791 163 G HN 0.131 nan 8.290 nan 0.000 0.505 164 A N -0.936 122.063 122.820 0.298 0.000 1.930 164 A HA 0.444 4.764 4.320 0.000 0.000 0.217 164 A C 0.943 178.651 177.584 0.207 0.000 1.175 164 A CA 1.658 53.830 52.037 0.225 0.000 0.627 164 A CB -0.187 18.922 19.000 0.183 0.000 0.815 164 A HN 1.193 nan 8.150 nan 0.000 0.443 165 V N -1.593 118.444 119.914 0.205 0.000 2.604 165 V HA 0.628 4.748 4.120 0.000 0.000 0.305 165 V C 1.002 177.031 176.094 -0.108 0.000 1.043 165 V CA 0.244 62.587 62.300 0.072 0.000 0.888 165 V CB 0.927 32.773 31.823 0.037 0.000 0.995 165 V HN 1.079 nan 8.190 nan 0.000 0.429 166 G N 3.563 112.232 108.800 -0.219 0.000 2.176 166 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 166 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 166 G C 0.082 174.556 174.900 -0.710 0.000 0.986 166 G CA 0.337 45.114 45.100 -0.538 0.000 0.643 166 G HN 0.646 nan 8.290 nan 0.000 0.522 167 F N 1.441 121.437 119.950 0.077 0.000 2.688 167 F HA 0.426 4.953 4.527 0.001 0.000 0.310 167 F C 0.947 176.804 175.800 0.094 0.000 1.098 167 F CA 0.217 58.281 58.000 0.108 0.000 1.228 167 F CB 1.198 40.282 39.000 0.140 0.000 1.042 167 F HN 0.028 nan 8.300 nan 0.000 0.557 168 T N 1.407 116.060 114.554 0.164 0.000 2.812 168 T HA 0.481 4.831 4.350 0.000 0.000 0.282 168 T C -0.148 174.593 174.700 0.069 0.000 0.990 168 T CA -0.627 61.550 62.100 0.128 0.000 0.960 168 T CB 1.779 70.715 68.868 0.113 0.000 0.948 168 T HN -0.048 nan 8.240 nan 0.000 0.438 169 K N 1.455 121.896 120.400 0.068 0.000 2.303 169 K HA 0.486 4.806 4.320 0.000 0.000 0.233 169 K C 1.054 177.677 176.600 0.039 0.000 1.046 169 K CA -1.049 55.261 56.287 0.037 0.000 0.895 169 K CB 1.469 33.989 32.500 0.034 0.000 1.220 169 K HN 0.291 nan 8.250 nan 0.000 0.470 170 K N 0.634 121.049 120.400 0.025 0.000 2.026 170 K HA -0.146 4.174 4.320 0.000 0.000 0.208 170 K C 0.749 177.369 176.600 0.033 0.000 1.048 170 K CA 1.702 58.004 56.287 0.024 0.000 0.929 170 K CB -0.008 32.501 32.500 0.014 0.000 0.713 170 K HN 0.413 nan 8.250 nan 0.000 0.439 171 D N -0.362 120.059 120.400 0.036 0.000 2.367 171 D HA 0.025 4.665 4.640 0.000 0.000 0.207 171 D C 0.357 176.692 176.300 0.059 0.000 1.034 171 D CA 0.378 54.404 54.000 0.042 0.000 0.861 171 D CB 0.578 41.399 40.800 0.036 0.000 0.943 171 D HN 0.184 nan 8.370 nan 0.000 0.515 172 S N -0.943 114.799 115.700 0.070 0.000 2.643 172 S HA 0.623 5.093 4.470 0.000 0.000 0.270 172 S C -0.823 173.844 174.600 0.112 0.000 1.166 172 S CA -0.920 57.336 58.200 0.093 0.000 0.815 172 S CB 1.873 65.132 63.200 0.098 0.000 1.139 172 S HN -0.045 nan 8.310 nan 0.000 0.472 173 V N -0.840 119.156 119.914 0.136 0.000 2.769 173 V HA 0.769 4.889 4.120 0.000 0.000 0.312 173 V C -0.988 175.223 176.094 0.195 0.000 1.061 173 V CA -0.979 61.420 62.300 0.166 0.000 0.931 173 V CB 1.334 33.252 31.823 0.157 0.000 1.010 173 V HN 0.870 nan 8.190 nan 0.000 0.433 174 I N 4.502 125.230 120.570 0.263 0.000 2.359 174 I HA 0.575 4.746 4.170 0.000 0.000 0.294 174 I C -0.088 176.169 176.117 0.233 0.000 0.987 174 I CA -0.516 60.969 61.300 0.308 0.000 1.225 174 I CB 1.237 39.529 38.000 0.487 0.000 1.366 174 I HN 0.619 nan 8.210 nan 0.000 0.466 175 L N 5.426 126.741 121.223 0.154 0.000 2.323 175 L HA 0.547 4.887 4.340 0.000 0.000 0.265 175 L C 0.002 176.803 176.870 -0.114 0.000 1.012 175 L CA -0.798 54.059 54.840 0.029 0.000 0.820 175 L CB 2.205 44.309 42.059 0.074 0.000 1.334 175 L HN 0.484 nan 8.230 nan 0.000 0.427 176 N N 1.545 120.022 118.700 -0.372 0.000 2.524 176 N HA 0.315 5.055 4.740 0.000 0.000 0.261 176 N C 0.414 175.742 175.510 -0.304 0.000 0.998 176 N CA -0.304 52.295 53.050 -0.752 0.000 0.915 176 N CB 1.673 39.129 38.487 -1.718 0.000 1.187 176 N HN 0.640 nan 8.380 nan 0.000 0.507 177 L N 1.786 122.928 121.223 -0.134 0.000 2.191 177 L HA -0.150 4.190 4.340 0.000 0.000 0.212 177 L C 2.190 179.213 176.870 0.256 0.000 1.103 177 L CA 1.113 56.004 54.840 0.085 0.000 0.769 177 L CB -0.284 41.756 42.059 -0.033 0.000 0.908 177 L HN 0.559 nan 8.230 nan 0.000 0.438 178 S N -1.532 114.253 115.700 0.141 0.000 2.555 178 S HA -0.143 4.327 4.470 0.000 0.000 0.230 178 S C 1.623 176.522 174.600 0.498 0.000 0.978 178 S CA 0.439 58.840 58.200 0.334 0.000 0.934 178 S CB -0.412 62.916 63.200 0.213 0.000 0.766 178 S HN 0.363 nan 8.310 nan 0.000 0.533 179 Y N 0.462 120.816 120.300 0.091 0.000 2.546 179 Y HA 0.319 4.869 4.550 0.000 0.000 0.287 179 Y C 0.074 175.917 175.900 -0.095 0.000 1.158 179 Y CA -1.470 56.615 58.100 -0.025 0.000 1.307 179 Y CB -0.854 37.538 38.460 -0.113 0.000 1.036 179 Y HN 0.309 nan 8.280 nan 0.000 0.532 180 Y N 0.181 120.540 120.300 0.099 0.000 2.568 180 Y HA 0.211 4.761 4.550 0.000 0.000 0.338 180 Y C 0.756 176.452 175.900 -0.341 0.000 1.245 180 Y CA -0.659 57.427 58.100 -0.023 0.000 1.667 180 Y CB -0.583 37.966 38.460 0.149 0.000 1.568 180 Y HN -0.285 nan 8.280 nan 0.000 0.471 184 S N 0.053 115.438 115.700 -0.525 0.000 2.387 184 S HA 0.048 4.519 4.470 0.000 0.000 0.226 184 S C 1.869 176.166 174.600 -0.505 0.000 1.026 184 S CA 0.922 58.904 58.200 -0.364 0.000 0.972 184 S CB -0.301 62.738 63.200 -0.269 0.000 0.814 184 S HN 0.209 nan 8.310 nan 0.000 0.477 185 L N 0.902 121.808 121.223 -0.530 0.000 2.093 185 L HA -0.065 4.275 4.340 0.000 0.000 0.208 185 L C 2.326 178.828 176.870 -0.613 0.000 1.085 185 L CA 0.943 55.391 54.840 -0.652 0.000 0.755 185 L CB -0.554 41.296 42.059 -0.348 0.000 0.904 185 L HN 0.329 nan 8.230 nan 0.000 0.435 186 L N -0.542 120.426 121.223 -0.425 0.000 2.056 186 L HA -0.231 4.110 4.340 0.000 0.000 0.207 186 L C 2.723 179.405 176.870 -0.313 0.000 1.078 186 L CA 1.279 55.948 54.840 -0.285 0.000 0.749 186 L CB -0.443 41.484 42.059 -0.219 0.000 0.901 186 L HN 0.349 nan 8.230 nan 0.000 0.433 187 Q N -0.016 119.551 119.800 -0.389 0.000 2.124 187 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 187 Q C 2.256 177.892 176.000 -0.607 0.000 0.977 187 Q CA 1.650 57.237 55.803 -0.359 0.000 0.850 187 Q CB -0.038 28.560 28.738 -0.233 0.000 0.901 187 Q HN 0.511 nan 8.270 nan 0.000 0.429 188 A N 0.258 122.373 122.820 -1.175 0.000 1.883 188 A HA -0.204 4.116 4.320 0.000 0.000 0.217 188 A C 1.831 178.879 177.584 -0.894 0.000 1.186 188 A CA 1.392 52.403 52.037 -1.710 0.000 0.624 188 A CB -0.975 16.428 19.000 -2.661 0.000 0.822 188 A HN 0.624 nan 8.150 nan 0.000 0.444 189 F N 1.217 120.681 119.950 -0.810 0.000 2.146 189 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 189 F C 1.658 177.341 175.800 -0.195 0.000 1.096 189 F CA 1.890 59.700 58.000 -0.318 0.000 1.275 189 F CB -0.239 38.651 39.000 -0.183 0.000 1.008 189 F HN 0.229 nan 8.300 nan 0.000 0.480 190 D N 0.394 120.613 120.400 -0.301 0.000 2.144 190 D HA -0.142 4.498 4.640 0.000 0.000 0.199 190 D C 2.339 178.473 176.300 -0.277 0.000 0.984 190 D CA 1.448 55.276 54.000 -0.287 0.000 0.834 190 D CB -0.313 40.394 40.800 -0.154 0.000 0.955 190 D HN 0.340 nan 8.370 nan 0.000 0.465 191 L N -0.009 121.066 121.223 -0.247 0.000 2.307 191 L HA 0.017 4.357 4.340 0.000 0.000 0.211 191 L C 2.222 179.025 176.870 -0.112 0.000 1.099 191 L CA 1.206 55.962 54.840 -0.140 0.000 0.816 191 L CB -0.116 41.911 42.059 -0.053 0.000 0.952 191 L HN 0.114 nan 8.230 nan 0.000 0.455 192 T N -4.495 109.973 114.554 -0.143 0.000 2.990 192 T HA 0.313 4.663 4.350 0.000 0.000 0.249 192 T C 1.268 175.907 174.700 -0.102 0.000 1.039 192 T CA 0.457 62.533 62.100 -0.039 0.000 1.036 192 T CB 0.601 69.547 68.868 0.130 0.000 0.994 192 T HN 0.198 nan 8.240 nan 0.000 0.489 193 A N 1.354 123.975 122.820 -0.332 0.000 2.816 193 A HA -0.182 4.138 4.320 0.000 0.000 0.270 193 A C 0.254 177.783 177.584 -0.092 0.000 1.413 193 A CA 1.011 52.745 52.037 -0.504 0.000 0.866 193 A CB -2.505 16.311 19.000 -0.307 0.000 1.032 193 A HN 0.682 nan 8.150 nan 0.000 0.642 194 D N -0.055 120.436 120.400 0.151 0.000 2.339 194 D HA 0.278 4.918 4.640 0.000 0.000 0.256 194 D C -0.427 176.104 176.300 0.386 0.000 1.214 194 D CA -1.030 53.109 54.000 0.231 0.000 0.877 194 D CB 0.921 41.825 40.800 0.172 0.000 1.111 194 D HN 0.302 nan 8.370 nan 0.000 0.478 195 P HA -0.138 nan 4.420 nan 0.000 0.221 195 P C 1.076 178.448 177.300 0.120 0.000 1.145 195 P CA 0.687 63.934 63.100 0.245 0.000 0.795 195 P CB 0.371 32.157 31.700 0.143 0.000 0.775 196 R N -1.253 119.264 120.500 0.029 0.000 2.152 196 R HA -0.100 4.240 4.340 0.000 0.000 0.232 196 R C 2.258 178.506 176.300 -0.085 0.000 1.117 196 R CA 1.345 57.393 56.100 -0.087 0.000 0.981 196 R CB -0.646 29.525 30.300 -0.216 0.000 0.870 196 R HN 0.323 nan 8.270 nan 0.000 0.451 197 W N 0.650 121.986 121.300 0.061 0.000 2.425 197 W HA -0.055 4.605 4.660 -0.000 0.000 0.277 197 W C 2.436 178.914 176.519 -0.068 0.000 1.231 197 W CA 0.394 57.750 57.345 0.019 0.000 1.248 197 W CB -0.009 29.502 29.460 0.084 0.000 1.117 197 W HN 0.087 nan 8.180 nan 0.000 0.568 198 R N 0.904 121.448 120.500 0.073 0.000 2.070 198 R HA -0.245 4.095 4.340 0.000 0.000 0.233 198 R C 2.177 178.485 176.300 0.013 0.000 1.137 198 R CA 2.111 58.168 56.100 -0.073 0.000 0.945 198 R CB -0.647 29.563 30.300 -0.149 0.000 0.845 198 R HN 0.211 nan 8.270 nan 0.000 0.430 199 Q N 0.226 120.047 119.800 0.034 0.000 2.167 199 Q HA -0.042 4.299 4.340 0.000 0.000 0.202 199 Q C 0.471 176.538 176.000 0.111 0.000 0.970 199 Q CA 0.813 56.651 55.803 0.060 0.000 0.855 199 Q CB 0.194 28.961 28.738 0.048 0.000 0.911 199 Q HN 0.174 nan 8.270 nan 0.000 0.438 203 D N 1.094 121.576 120.400 0.136 0.000 2.224 203 D HA -0.023 4.617 4.640 0.000 0.000 0.205 203 D C 1.871 178.168 176.300 -0.004 0.000 0.965 203 D CA 1.418 55.501 54.000 0.138 0.000 0.852 203 D CB -0.247 40.690 40.800 0.228 0.000 0.947 203 D HN 0.292 nan 8.370 nan 0.000 0.494 204 G N 0.900 109.724 108.800 0.040 0.000 2.418 204 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 204 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 204 G C 1.790 176.615 174.900 -0.126 0.000 1.158 204 G CA 0.249 45.218 45.100 -0.219 0.000 0.771 204 G HN 0.263 nan 8.290 nan 0.000 0.545 205 I N 0.238 120.853 120.570 0.075 0.000 2.226 205 I HA -0.178 3.993 4.170 0.000 0.000 0.245 205 I C 3.046 179.111 176.117 -0.087 0.000 1.100 205 I CA 1.035 62.358 61.300 0.038 0.000 1.374 205 I CB -0.187 37.888 38.000 0.125 0.000 1.057 205 I HN 0.095 nan 8.210 nan 0.000 0.413 206 R N 0.482 120.955 120.500 -0.045 0.000 2.096 206 R HA -0.135 4.206 4.340 0.000 0.000 0.235 206 R C 2.302 178.510 176.300 -0.154 0.000 1.127 206 R CA 1.232 57.310 56.100 -0.036 0.000 0.968 206 R CB -0.406 29.961 30.300 0.112 0.000 0.861 206 R HN 0.354 nan 8.270 nan 0.000 0.440 207 L N 0.006 121.052 121.223 -0.296 0.000 2.056 207 L HA -0.134 4.206 4.340 0.000 0.000 0.207 207 L C 2.379 179.063 176.870 -0.310 0.000 1.078 207 L CA 0.801 55.413 54.840 -0.380 0.000 0.749 207 L CB -0.319 41.454 42.059 -0.476 0.000 0.901 207 L HN -0.001 nan 8.230 nan 0.000 0.433 208 V N -1.097 118.596 119.914 -0.369 0.000 2.343 208 V HA -0.301 3.819 4.120 0.000 0.000 0.247 208 V C 2.695 178.632 176.094 -0.262 0.000 1.051 208 V CA 2.014 64.086 62.300 -0.379 0.000 1.036 208 V CB -0.228 31.186 31.823 -0.682 0.000 0.654 208 V HN 0.473 nan 8.190 nan 0.000 0.451 209 S N -0.137 115.430 115.700 -0.221 0.000 2.356 209 S HA -0.160 4.310 4.470 0.000 0.000 0.223 209 S C 1.988 176.484 174.600 -0.173 0.000 1.032 209 S CA 1.781 59.885 58.200 -0.160 0.000 1.005 209 S CB -0.253 62.884 63.200 -0.105 0.000 0.867 209 S HN 0.613 nan 8.310 nan 0.000 0.449 210 A N -0.105 122.615 122.820 -0.166 0.000 2.081 210 A HA 0.417 4.737 4.320 0.000 0.000 0.214 210 A C 1.657 179.079 177.584 -0.270 0.000 1.158 210 A CA 0.785 52.717 52.037 -0.174 0.000 0.724 210 A CB -0.568 18.385 19.000 -0.079 0.000 0.826 210 A HN 0.576 nan 8.150 nan 0.000 0.463 211 G N 0.381 109.026 108.800 -0.258 0.000 3.741 211 G HA2 0.450 4.410 3.960 0.000 0.000 0.263 211 G HA3 0.450 4.410 3.960 0.000 0.000 0.263 211 G C 0.153 174.846 174.900 -0.344 0.000 1.175 211 G CA -0.470 44.476 45.100 -0.257 0.000 1.642 211 G HN 0.362 nan 8.290 nan 0.000 0.644 212 R N -0.521 119.576 120.500 -0.672 0.000 2.807 212 R HA 0.731 5.072 4.340 0.000 0.000 0.276 212 R C -1.327 174.463 176.300 -0.851 0.000 0.979 212 R CA -0.587 55.209 56.100 -0.506 0.000 0.928 212 R CB 1.969 32.063 30.300 -0.343 0.000 1.191 212 R HN 0.192 nan 8.270 nan 0.000 0.471 213 F N -0.492 119.402 119.950 -0.094 0.000 2.664 213 F HA 0.669 5.196 4.527 0.001 0.000 0.317 213 F C 0.736 176.492 175.800 -0.074 0.000 1.108 213 F CA -0.366 57.595 58.000 -0.064 0.000 0.957 213 F CB 1.901 40.890 39.000 -0.018 0.000 1.365 213 F HN 0.740 nan 8.300 nan 0.000 0.475 214 G N 0.873 109.764 108.800 0.151 0.000 2.828 214 G HA2 -0.180 3.780 3.960 0.000 0.000 0.463 214 G HA3 -0.180 3.780 3.960 0.000 0.000 0.463 214 G C 0.486 175.334 174.900 -0.087 0.000 1.394 214 G CA 0.022 45.150 45.100 0.046 0.000 0.862 214 G HN 1.037 nan 8.290 nan 0.000 0.540 215 Q N -1.316 118.367 119.800 -0.196 0.000 2.234 215 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 215 Q C 1.923 177.596 176.000 -0.545 0.000 0.980 215 Q CA 2.171 57.716 55.803 -0.431 0.000 0.869 215 Q CB -0.077 28.284 28.738 -0.628 0.000 0.912 215 Q HN 0.728 nan 8.270 nan 0.000 0.436 216 W N 0.774 122.007 121.300 -0.112 0.000 3.278 216 W HA 0.349 5.009 4.660 0.000 0.000 0.308 216 W C -0.141 176.148 176.519 -0.383 0.000 1.253 216 W CA -0.763 56.456 57.345 -0.210 0.000 1.759 216 W CB 0.637 29.967 29.460 -0.216 0.000 1.093 216 W HN -0.021 nan 8.180 nan 0.000 0.648 217 R N 0.706 121.107 120.500 -0.164 0.000 3.146 217 R HA -0.193 4.147 4.340 0.000 0.000 0.250 217 R C -0.855 175.190 176.300 -0.425 0.000 0.912 217 R CA 0.272 56.214 56.100 -0.263 0.000 0.633 217 R CB -2.478 27.664 30.300 -0.264 0.000 1.180 217 R HN 0.223 nan 8.270 nan 0.000 0.464 218 L N 1.494 122.492 121.223 -0.375 0.000 2.331 218 L HA 0.616 4.956 4.340 0.000 0.000 0.275 218 L C -1.695 175.113 176.870 -0.103 0.000 1.022 218 L CA -2.448 52.091 54.840 -0.502 0.000 0.812 218 L CB 1.533 43.138 42.059 -0.758 0.000 1.257 218 L HN -0.035 nan 8.230 nan 0.000 0.435 219 P HA 0.237 nan 4.420 nan 0.000 0.278 219 P C -2.787 174.686 177.300 0.287 0.000 1.238 219 P CA -1.680 61.524 63.100 0.174 0.000 0.794 219 P CB 0.686 32.481 31.700 0.157 0.000 0.955 220 P HA 0.168 nan 4.420 nan 0.000 0.281 220 P C 0.186 177.476 177.300 -0.017 0.000 1.264 220 P CA -0.224 62.961 63.100 0.141 0.000 0.824 220 P CB 1.151 32.900 31.700 0.083 0.000 1.092 221 D N 0.031 120.363 120.400 -0.113 0.000 2.144 221 D HA -0.097 4.543 4.640 0.000 0.000 0.199 221 D C -0.027 175.788 176.300 -0.809 0.000 0.984 221 D CA 1.826 55.557 54.000 -0.449 0.000 0.834 221 D CB -0.033 40.522 40.800 -0.408 0.000 0.955 221 D HN 0.473 nan 8.370 nan 0.000 0.465 222 W N 0.385 121.543 121.300 -0.238 0.000 2.619 222 W HA 0.468 5.128 4.660 0.001 0.000 0.327 222 W C -0.753 175.693 176.519 -0.122 0.000 1.027 222 W CA -0.952 56.203 57.345 -0.316 0.000 1.233 222 W CB 1.131 30.220 29.460 -0.618 0.000 1.370 222 W HN -0.288 nan 8.180 nan 0.000 0.453 223 L N 3.544 124.842 121.223 0.126 0.000 2.329 223 L HA 0.892 5.232 4.340 0.000 0.000 0.279 223 L C -0.219 176.746 176.870 0.158 0.000 1.014 223 L CA -0.628 54.289 54.840 0.128 0.000 0.814 223 L CB 1.306 43.423 42.059 0.097 0.000 1.257 223 L HN 0.493 nan 8.230 nan 0.000 0.424 224 A N 4.770 127.680 122.820 0.150 0.000 2.317 224 A HA 0.768 5.089 4.320 0.000 0.000 0.327 224 A C -1.217 176.455 177.584 0.146 0.000 1.178 224 A CA -0.526 51.604 52.037 0.155 0.000 0.817 224 A CB 1.203 20.284 19.000 0.136 0.000 1.189 224 A HN 0.507 nan 8.150 nan 0.000 0.489 225 V N 3.937 123.937 119.914 0.145 0.000 2.407 225 V HA 0.228 4.348 4.120 0.000 0.000 0.291 225 V C 0.208 176.386 176.094 0.140 0.000 1.018 225 V CA -1.066 61.325 62.300 0.153 0.000 0.842 225 V CB 1.459 33.380 31.823 0.163 0.000 0.996 225 V HN 0.963 nan 8.190 nan 0.000 0.426 226 N N 4.437 123.214 118.700 0.128 0.000 2.447 226 N HA 0.091 4.831 4.740 0.000 0.000 0.263 226 N C 1.232 176.802 175.510 0.100 0.000 1.226 226 N CA 0.037 53.148 53.050 0.101 0.000 0.906 226 N CB 0.910 39.448 38.487 0.085 0.000 1.060 226 N HN 0.571 nan 8.380 nan 0.000 0.468 227 R N 3.001 123.552 120.500 0.086 0.000 2.115 227 R HA -0.103 4.238 4.340 0.000 0.000 0.230 227 R C 1.636 177.971 176.300 0.059 0.000 1.111 227 R CA 1.510 57.657 56.100 0.079 0.000 0.976 227 R CB -0.165 30.177 30.300 0.070 0.000 0.870 227 R HN 0.634 nan 8.270 nan 0.000 0.445 228 A N 0.885 123.734 122.820 0.049 0.000 1.843 228 A HA -0.113 4.207 4.320 0.000 0.000 0.213 228 A C 2.289 179.890 177.584 0.028 0.000 1.202 228 A CA 1.723 53.780 52.037 0.033 0.000 0.607 228 A CB -0.698 18.319 19.000 0.029 0.000 0.847 228 A HN 0.417 nan 8.150 nan 0.000 0.445 229 T N -4.545 110.031 114.554 0.037 0.000 3.054 229 T HA 0.367 4.717 4.350 0.000 0.000 0.259 229 T C 1.519 176.243 174.700 0.040 0.000 1.092 229 T CA 1.277 63.396 62.100 0.032 0.000 1.121 229 T CB 0.005 68.896 68.868 0.038 0.000 0.912 229 T HN 1.785 nan 8.240 nan 0.000 0.489 230 G N 1.550 110.395 108.800 0.075 0.000 2.184 230 G HA2 -0.094 3.866 3.960 0.000 0.000 0.264 230 G HA3 -0.094 3.866 3.960 0.000 0.000 0.264 230 G C 0.366 175.369 174.900 0.172 0.000 0.975 230 G CA 0.096 45.274 45.100 0.130 0.000 0.642 230 G HN 1.269 nan 8.290 nan 0.000 0.536 231 A N -0.029 122.864 122.820 0.121 0.000 2.531 231 A HA 0.584 4.904 4.320 0.000 0.000 0.236 231 A C 0.632 178.310 177.584 0.157 0.000 1.062 231 A CA 0.423 52.533 52.037 0.123 0.000 0.760 231 A CB 0.223 19.280 19.000 0.095 0.000 0.995 231 A HN 0.968 nan 8.150 nan 0.000 0.501 232 L N 2.403 123.730 121.223 0.173 0.000 2.317 232 L HA 0.640 4.980 4.340 0.000 0.000 0.281 232 L C 0.480 177.551 176.870 0.335 0.000 1.024 232 L CA -0.266 54.709 54.840 0.226 0.000 0.810 232 L CB 1.713 43.885 42.059 0.187 0.000 1.240 232 L HN 0.920 nan 8.230 nan 0.000 0.427 233 S N 1.679 117.556 115.700 0.296 0.000 2.638 233 S HA 0.642 5.112 4.470 0.000 0.000 0.274 233 S C -0.765 173.747 174.600 -0.146 0.000 1.157 233 S CA -0.959 57.316 58.200 0.125 0.000 0.826 233 S CB 1.351 64.590 63.200 0.066 0.000 1.139 233 S HN 0.400 nan 8.310 nan 0.000 0.474 234 I N 2.085 122.355 120.570 -0.500 0.000 2.471 234 I HA 0.425 4.596 4.170 0.000 0.000 0.286 234 I C 1.031 177.111 176.117 -0.062 0.000 1.079 234 I CA -0.357 60.713 61.300 -0.383 0.000 1.398 234 I CB 0.750 38.468 38.000 -0.471 0.000 1.403 234 I HN 0.895 nan 8.210 nan 0.000 0.530 235 A N 4.661 127.536 122.820 0.093 0.000 2.540 235 A HA 0.079 4.400 4.320 0.000 0.000 0.239 235 A C 1.373 179.084 177.584 0.212 0.000 1.061 235 A CA 0.356 52.524 52.037 0.218 0.000 0.758 235 A CB 0.181 19.422 19.000 0.402 0.000 0.991 235 A HN 0.917 nan 8.150 nan 0.000 0.502 236 S N 2.067 117.846 115.700 0.132 0.000 2.489 236 S HA 0.029 4.499 4.470 0.000 0.000 0.228 236 S C 1.508 176.093 174.600 -0.025 0.000 0.995 236 S CA 0.873 59.101 58.200 0.047 0.000 0.934 236 S CB -0.227 62.973 63.200 -0.001 0.000 0.771 236 S HN 1.216 nan 8.310 nan 0.000 0.522 237 G N 0.068 108.807 108.800 -0.102 0.000 2.920 237 G HA2 0.227 4.187 3.960 0.000 0.000 0.208 237 G HA3 0.227 4.187 3.960 0.000 0.000 0.208 237 G C -0.004 174.458 174.900 -0.731 0.000 1.159 237 G CA -0.376 44.382 45.100 -0.570 0.000 0.784 237 G HN 0.470 nan 8.290 nan 0.000 0.535 238 W N -1.136 120.084 121.300 -0.132 0.000 3.083 238 W HA 0.337 4.998 4.660 0.001 0.000 0.333 238 W C -2.418 174.086 176.519 -0.026 0.000 1.217 238 W CA -2.171 55.123 57.345 -0.086 0.000 1.170 238 W CB 0.646 30.062 29.460 -0.072 0.000 1.437 238 W HN -0.165 nan 8.180 nan 0.000 0.557 239 P HA 0.002 nan 4.420 nan 0.000 0.264 239 P C -1.977 175.387 177.300 0.106 0.000 1.183 239 P CA -0.313 62.824 63.100 0.063 0.000 0.763 239 P CB 0.115 31.782 31.700 -0.055 0.000 0.807 240 P HA 0.124 nan 4.420 nan 0.000 0.230 240 P C -0.451 176.891 177.300 0.069 0.000 1.791 240 P CA 0.309 63.440 63.100 0.051 0.000 1.020 240 P CB 0.289 31.993 31.700 0.007 0.000 1.977 241 R N 1.001 121.563 120.500 0.103 0.000 2.892 241 R HA 0.580 4.921 4.340 0.000 0.000 0.265 241 R C -0.672 175.751 176.300 0.206 0.000 1.025 241 R CA -0.994 55.204 56.100 0.163 0.000 0.982 241 R CB 1.470 31.834 30.300 0.106 0.000 1.185 241 R HN 0.135 nan 8.270 nan 0.000 0.484 242 F N 1.786 121.806 119.950 0.117 0.000 2.385 242 F HA 0.411 4.939 4.527 0.000 0.000 0.360 242 F C 0.029 175.910 175.800 0.136 0.000 1.122 242 F CA 0.174 58.219 58.000 0.076 0.000 1.090 242 F CB 0.762 39.767 39.000 0.007 0.000 1.150 242 F HN 0.678 nan 8.300 nan 0.000 0.472 243 S N 3.792 119.259 115.700 -0.389 0.000 4.261 243 S HA 0.211 4.681 4.470 0.000 0.000 0.262 243 S C 0.576 174.954 174.600 -0.369 0.000 1.063 243 S CA -0.319 57.705 58.200 -0.294 0.000 1.355 243 S CB -0.173 63.038 63.200 0.019 0.000 1.629 243 S HN 0.510 nan 8.310 nan 0.000 0.658 244 Y N 2.100 122.468 120.300 0.112 0.000 2.569 244 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 244 Y C 1.808 177.802 175.900 0.156 0.000 1.144 244 Y CA 1.356 59.561 58.100 0.175 0.000 1.321 244 Y CB -0.312 38.175 38.460 0.044 0.000 0.982 244 Y HN 0.468 nan 8.280 nan 0.000 0.558 245 D N -0.995 119.452 120.400 0.077 0.000 2.566 245 D HA 0.083 4.724 4.640 0.000 0.000 0.253 245 D C 2.258 178.489 176.300 -0.116 0.000 0.992 245 D CA 1.019 55.027 54.000 0.013 0.000 0.940 245 D CB -0.571 40.124 40.800 -0.174 0.000 1.095 245 D HN 0.136 nan 8.370 nan 0.000 0.480 246 A N 1.090 123.742 122.820 -0.280 0.000 2.076 246 A HA -0.157 4.163 4.320 0.000 0.000 0.220 246 A C 2.096 179.508 177.584 -0.287 0.000 1.160 246 A CA 0.794 52.672 52.037 -0.265 0.000 0.653 246 A CB -0.668 18.173 19.000 -0.265 0.000 0.801 246 A HN 0.245 nan 8.150 nan 0.000 0.455 247 I N -0.074 120.150 120.570 -0.577 0.000 2.423 247 I HA -0.221 3.949 4.170 0.000 0.000 0.254 247 I C 2.162 178.199 176.117 -0.135 0.000 1.151 247 I CA 1.409 62.465 61.300 -0.407 0.000 1.421 247 I CB -0.288 37.196 38.000 -0.860 0.000 1.079 247 I HN 0.285 nan 8.210 nan 0.000 0.431 248 R N -0.764 119.673 120.500 -0.105 0.000 2.236 248 R HA 0.008 4.348 4.340 0.000 0.000 0.208 248 R C 2.163 178.464 176.300 0.002 0.000 1.036 248 R CA 0.901 56.920 56.100 -0.134 0.000 1.001 248 R CB -0.242 29.973 30.300 -0.141 0.000 0.896 248 R HN 0.292 nan 8.270 nan 0.000 0.464 249 V N 2.376 122.380 119.914 0.151 0.000 2.255 249 V HA -0.200 3.920 4.120 0.000 0.000 0.247 249 V C -0.746 175.483 176.094 0.226 0.000 1.051 249 V CA 2.052 64.525 62.300 0.288 0.000 1.018 249 V CB -1.127 30.829 31.823 0.221 0.000 0.641 249 V HN 0.263 nan 8.190 nan 0.000 0.445 250 P HA -0.152 nan 4.420 nan 0.000 0.218 250 P C 1.942 179.273 177.300 0.052 0.000 1.149 250 P CA 1.317 64.245 63.100 -0.286 0.000 0.817 250 P CB -0.002 31.130 31.700 -0.947 0.000 0.785 251 L N -0.761 120.488 121.223 0.043 0.000 2.005 251 L HA -0.122 4.218 4.340 0.000 0.000 0.207 251 L C 2.753 179.836 176.870 0.356 0.000 1.072 251 L CA 1.786 56.699 54.840 0.121 0.000 0.744 251 L CB -1.563 40.449 42.059 -0.078 0.000 0.895 251 L HN -0.151 nan 8.230 nan 0.000 0.433 252 Y N -1.905 118.591 120.300 0.327 0.000 2.224 252 Y HA -0.263 4.287 4.550 0.000 0.000 0.289 252 Y C 2.211 178.118 175.900 0.012 0.000 1.146 252 Y CA 1.132 59.342 58.100 0.182 0.000 1.182 252 Y CB -0.224 38.260 38.460 0.042 0.000 0.983 252 Y HN 0.156 nan 8.280 nan 0.000 0.524 253 F N -1.701 118.405 119.950 0.261 0.000 2.259 253 F HA -0.197 4.330 4.527 0.000 0.000 0.298 253 F C 2.347 178.237 175.800 0.151 0.000 1.088 253 F CA 1.036 59.130 58.000 0.156 0.000 1.358 253 F CB -0.982 38.090 39.000 0.119 0.000 1.040 253 F HN 0.114 nan 8.300 nan 0.000 0.505 254 Y N -0.633 119.799 120.300 0.219 0.000 2.145 254 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 254 Y C 2.407 178.343 175.900 0.060 0.000 1.145 254 Y CA 1.705 59.875 58.100 0.118 0.000 1.148 254 Y CB -0.908 37.596 38.460 0.073 0.000 0.981 254 Y HN 0.169 nan 8.280 nan 0.000 0.507 255 W N 1.797 122.853 121.300 -0.407 0.000 2.338 255 W HA -0.174 4.486 4.660 0.000 0.000 0.304 255 W C 2.084 178.278 176.519 -0.543 0.000 1.212 255 W CA 2.408 59.416 57.345 -0.561 0.000 1.264 255 W CB -0.990 28.398 29.460 -0.119 0.000 1.142 255 W HN 0.241 nan 8.180 nan 0.000 0.512 256 A N -0.203 122.521 122.820 -0.160 0.000 2.251 256 A HA 0.095 4.415 4.320 0.000 0.000 0.209 256 A C 0.116 177.655 177.584 -0.075 0.000 1.187 256 A CA 0.648 52.562 52.037 -0.206 0.000 0.823 256 A CB -0.688 18.138 19.000 -0.290 0.000 0.846 256 A HN 0.465 nan 8.150 nan 0.000 0.486 260 A N 6.014 128.914 122.820 0.134 0.000 2.498 260 A HA 0.570 4.890 4.320 0.000 0.000 0.239 260 A C -1.718 175.922 177.584 0.093 0.000 1.068 260 A CA -0.421 51.672 52.037 0.094 0.000 0.766 260 A CB -0.175 18.856 19.000 0.051 0.000 1.003 260 A HN 0.738 nan 8.150 nan 0.000 0.497 261 P HA -0.221 nan 4.420 nan 0.000 0.216 261 P C 1.304 178.640 177.300 0.060 0.000 1.153 261 P CA 1.790 64.935 63.100 0.075 0.000 0.858 261 P CB -0.065 31.669 31.700 0.057 0.000 0.789 262 N N -0.558 118.163 118.700 0.034 0.000 2.244 262 N HA -0.089 4.651 4.740 0.000 0.000 0.183 262 N C 1.457 176.969 175.510 0.003 0.000 1.016 262 N CA 1.328 54.384 53.050 0.009 0.000 0.866 262 N CB -1.201 37.277 38.487 -0.015 0.000 0.980 262 N HN 0.064 nan 8.380 nan 0.000 0.430 263 V N 1.246 121.178 119.914 0.029 0.000 2.379 263 V HA -0.128 3.992 4.120 0.000 0.000 0.245 263 V C 2.589 178.795 176.094 0.185 0.000 1.044 263 V CA 0.987 63.319 62.300 0.054 0.000 1.036 263 V CB -0.731 31.140 31.823 0.080 0.000 0.664 263 V HN 0.209 nan 8.190 nan 0.000 0.453 264 L N 1.358 122.703 121.223 0.203 0.000 2.042 264 L HA -0.117 4.223 4.340 0.000 0.000 0.210 264 L C 2.445 179.423 176.870 0.180 0.000 1.076 264 L CA 2.443 57.429 54.840 0.244 0.000 0.749 264 L CB -1.048 41.125 42.059 0.190 0.000 0.893 264 L HN 0.217 nan 8.230 nan 0.000 0.432 265 A N -0.771 122.110 122.820 0.102 0.000 1.908 265 A HA -0.236 4.084 4.320 0.000 0.000 0.218 265 A C 2.025 179.625 177.584 0.027 0.000 1.181 265 A CA 1.983 54.059 52.037 0.064 0.000 0.627 265 A CB -0.875 18.147 19.000 0.036 0.000 0.818 265 A HN 0.562 nan 8.150 nan 0.000 0.445 266 D N -1.017 119.359 120.400 -0.040 0.000 2.117 266 D HA -0.091 4.549 4.640 0.000 0.000 0.198 266 D C 1.595 177.749 176.300 -0.243 0.000 0.982 266 D CA 1.027 54.937 54.000 -0.150 0.000 0.828 266 D CB -0.417 40.215 40.800 -0.281 0.000 0.967 266 D HN 0.454 nan 8.370 nan 0.000 0.464 267 F N 1.244 121.075 119.950 -0.200 0.000 2.171 267 F HA -0.133 4.394 4.527 0.000 0.000 0.300 267 F C 2.628 178.149 175.800 -0.465 0.000 1.090 267 F CA 0.992 58.721 58.000 -0.452 0.000 1.293 267 F CB -0.737 38.080 39.000 -0.305 0.000 1.013 267 F HN -0.093 nan 8.300 nan 0.000 0.486 268 T N -0.279 114.322 114.554 0.078 0.000 2.708 268 T HA -0.174 4.176 4.350 0.000 0.000 0.266 268 T C 2.108 176.865 174.700 0.095 0.000 1.037 268 T CA 1.286 63.492 62.100 0.176 0.000 1.146 268 T CB -0.219 68.752 68.868 0.172 0.000 0.865 268 T HN 0.190 nan 8.240 nan 0.000 0.435 269 R N -0.074 120.459 120.500 0.056 0.000 2.096 269 R HA -0.037 4.303 4.340 0.000 0.000 0.235 269 R C 2.238 178.546 176.300 0.013 0.000 1.127 269 R CA 1.385 57.534 56.100 0.081 0.000 0.968 269 R CB -0.552 29.840 30.300 0.153 0.000 0.861 269 R HN 0.427 nan 8.270 nan 0.000 0.440 270 F N 0.135 119.919 119.950 -0.277 0.000 2.102 270 F HA -0.225 4.302 4.527 0.000 0.000 0.298 270 F C 1.710 177.348 175.800 -0.270 0.000 1.105 270 F CA 1.440 59.096 58.000 -0.574 0.000 1.239 270 F CB -0.214 38.347 39.000 -0.731 0.000 0.991 270 F HN 0.014 nan 8.300 nan 0.000 0.474 271 W N 0.718 121.978 121.300 -0.067 0.000 2.358 271 W HA -0.187 4.473 4.660 0.000 0.000 0.303 271 W C 2.144 178.579 176.519 -0.140 0.000 1.208 271 W CA 0.576 57.846 57.345 -0.125 0.000 1.274 271 W CB -0.691 28.779 29.460 0.017 0.000 1.138 271 W HN -0.055 nan 8.180 nan 0.000 0.515 272 N N 0.627 119.400 118.700 0.122 0.000 2.512 272 N HA -0.139 4.601 4.740 0.000 0.000 0.183 272 N C 1.195 176.633 175.510 -0.119 0.000 1.073 272 N CA 1.160 54.223 53.050 0.022 0.000 0.911 272 N CB -0.567 37.948 38.487 0.048 0.000 0.964 272 N HN 0.290 nan 8.380 nan 0.000 0.447 273 N N 0.357 118.868 118.700 -0.315 0.000 2.244 273 N HA -0.068 4.672 4.740 0.000 0.000 0.183 273 N C 1.088 176.195 175.510 -0.671 0.000 1.016 273 N CA 1.208 53.931 53.050 -0.545 0.000 0.866 273 N CB -0.013 37.854 38.487 -1.033 0.000 0.980 273 N HN 0.055 nan 8.380 nan 0.000 0.430 274 F N -0.508 119.266 119.950 -0.293 0.000 2.383 274 F HA 0.409 4.936 4.527 0.000 0.000 0.287 274 F C 1.637 177.357 175.800 -0.132 0.000 1.069 274 F CA 0.727 58.591 58.000 -0.227 0.000 1.402 274 F CB -0.505 38.306 39.000 -0.315 0.000 1.116 274 F HN 0.104 nan 8.300 nan 0.000 0.549 275 G N 0.150 108.992 108.800 0.071 0.000 2.730 275 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 275 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 275 G C 0.723 175.637 174.900 0.023 0.000 1.343 275 G CA -0.495 44.623 45.100 0.030 0.000 0.826 275 G HN 0.571 nan 8.290 nan 0.000 0.582 276 A N 0.015 122.828 122.820 -0.012 0.000 2.076 276 A HA -0.046 4.274 4.320 0.000 0.000 0.220 276 A C 1.869 179.434 177.584 -0.032 0.000 1.160 276 A CA 2.183 54.199 52.037 -0.036 0.000 0.653 276 A CB -0.266 18.704 19.000 -0.050 0.000 0.801 276 A HN 0.777 nan 8.150 nan 0.000 0.455 277 N N -0.893 117.796 118.700 -0.018 0.000 2.235 277 N HA 0.323 5.063 4.740 0.000 0.000 0.209 277 N C 0.420 175.921 175.510 -0.015 0.000 1.122 277 N CA 0.861 53.899 53.050 -0.020 0.000 0.845 277 N CB 0.791 39.267 38.487 -0.017 0.000 1.004 277 N HN 0.448 nan 8.380 nan 0.000 0.499 278 A N 0.184 123.000 122.820 -0.006 0.000 2.538 278 A HA 0.296 4.616 4.320 0.000 0.000 0.276 278 A C 0.142 177.674 177.584 -0.085 0.000 0.908 278 A CA -0.387 51.647 52.037 -0.005 0.000 1.042 278 A CB -0.008 19.034 19.000 0.070 0.000 1.218 278 A HN 0.062 nan 8.150 nan 0.000 0.517 279 L N 2.155 123.303 121.223 -0.124 0.000 2.456 279 L HA 0.243 4.583 4.340 0.000 0.000 0.272 279 L C -1.981 174.662 176.870 -0.379 0.000 1.189 279 L CA -1.308 53.372 54.840 -0.267 0.000 0.846 279 L CB 0.586 42.603 42.059 -0.071 0.000 1.111 279 L HN 0.219 nan 8.230 nan 0.000 0.475 280 P HA 0.097 nan 4.420 nan 0.000 0.282 280 P C 0.304 177.433 177.300 -0.286 0.000 1.249 280 P CA -0.430 62.369 63.100 -0.502 0.000 0.806 280 P CB 1.507 32.831 31.700 -0.628 0.000 0.984 281 G N 2.153 110.679 108.800 -0.457 0.000 2.448 281 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 281 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 281 G C 0.083 174.904 174.900 -0.132 0.000 1.135 281 G CA -0.005 44.844 45.100 -0.418 0.000 0.784 281 G HN 0.724 nan 8.290 nan 0.000 0.543 282 W N -2.081 119.140 121.300 -0.132 0.000 3.137 282 W HA 0.654 5.314 4.660 0.000 0.000 0.324 282 W C -2.080 174.504 176.519 0.108 0.000 1.253 282 W CA -1.223 56.139 57.345 0.028 0.000 1.183 282 W CB 1.085 30.561 29.460 0.027 0.000 1.424 282 W HN -0.154 nan 8.180 nan 0.000 0.566 283 V N 1.923 122.246 119.914 0.680 0.000 2.686 283 V HA 0.139 4.259 4.120 0.000 0.000 0.306 283 V C -0.398 176.042 176.094 0.577 0.000 1.065 283 V CA -0.421 62.219 62.300 0.566 0.000 0.894 283 V CB 1.682 33.776 31.823 0.450 0.000 1.004 283 V HN 0.561 nan 8.190 nan 0.000 0.424 284 D N 3.852 124.589 120.400 0.562 0.000 2.343 284 D HA 0.211 4.851 4.640 0.000 0.000 0.255 284 D C 0.791 177.248 176.300 0.261 0.000 1.187 284 D CA -0.110 54.095 54.000 0.341 0.000 0.875 284 D CB 1.642 42.630 40.800 0.313 0.000 1.136 284 D HN 0.499 nan 8.370 nan 0.000 0.469 285 L N 3.102 124.439 121.223 0.190 0.000 2.599 285 L HA -0.036 4.304 4.340 0.000 0.000 0.230 285 L C 2.184 179.123 176.870 0.116 0.000 1.141 285 L CA 0.617 55.554 54.840 0.161 0.000 0.877 285 L CB -0.221 41.924 42.059 0.144 0.000 1.009 285 L HN 0.488 nan 8.230 nan 0.000 0.447 286 T N -5.759 108.851 114.554 0.094 0.000 3.023 286 T HA -0.028 4.322 4.350 0.000 0.000 0.249 286 T C 1.621 176.369 174.700 0.079 0.000 1.050 286 T CA 0.845 62.986 62.100 0.068 0.000 1.088 286 T CB 0.056 68.948 68.868 0.039 0.000 0.946 286 T HN 0.299 nan 8.240 nan 0.000 0.480 287 T N -3.033 111.588 114.554 0.112 0.000 2.955 287 T HA 0.518 4.868 4.350 0.000 0.000 0.251 287 T C 1.936 176.716 174.700 0.134 0.000 1.002 287 T CA 0.803 62.970 62.100 0.112 0.000 0.970 287 T CB 0.020 68.963 68.868 0.125 0.000 1.091 287 T HN 0.949 nan 8.240 nan 0.000 0.495 288 G N 1.715 110.627 108.800 0.188 0.000 2.176 288 G HA2 -0.041 3.920 3.960 0.000 0.000 0.253 288 G HA3 -0.041 3.920 3.960 0.000 0.000 0.253 288 G C 0.417 175.491 174.900 0.290 0.000 0.979 288 G CA -0.022 45.223 45.100 0.243 0.000 0.641 288 G HN 1.234 nan 8.290 nan 0.000 0.530 289 A N 0.210 123.192 122.820 0.269 0.000 2.466 289 A HA 0.691 5.012 4.320 0.000 0.000 0.238 289 A C 0.836 178.569 177.584 0.247 0.000 1.074 289 A CA 1.102 53.292 52.037 0.255 0.000 0.774 289 A CB 0.161 19.339 19.000 0.296 0.000 1.015 289 A HN 1.477 nan 8.150 nan 0.000 0.498 290 R N 0.435 120.931 120.500 -0.007 0.000 2.919 290 R HA 0.667 5.007 4.340 0.000 0.000 0.260 290 R C -0.232 175.411 176.300 -1.096 0.000 1.067 290 R CA -0.080 55.791 56.100 -0.382 0.000 1.003 290 R CB 0.905 31.072 30.300 -0.222 0.000 1.192 290 R HN 0.685 nan 8.270 nan 0.000 0.488 291 S N 0.623 115.256 115.700 -1.780 0.000 2.560 291 S HA 0.139 4.609 4.470 0.000 0.000 0.284 291 S C -1.676 172.324 174.600 -1.001 0.000 1.327 291 S CA -0.976 55.978 58.200 -2.077 0.000 1.055 291 S CB 0.637 62.374 63.200 -2.439 0.000 0.868 291 S HN 0.692 nan 8.310 nan 0.000 0.506 292 P HA 0.194 nan 4.420 nan 0.000 0.249 292 P C -1.006 176.273 177.300 -0.035 0.000 1.593 292 P CA -0.002 62.989 63.100 -0.181 0.000 0.896 292 P CB -1.033 30.678 31.700 0.018 0.000 1.581 293 Y N -3.352 116.850 120.300 -0.163 0.000 2.656 293 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 293 Y C -0.647 175.150 175.900 -0.170 0.000 1.179 293 Y CA -1.651 56.379 58.100 -0.117 0.000 1.050 293 Y CB 0.050 38.473 38.460 -0.061 0.000 1.308 293 Y HN -0.340 nan 8.280 nan 0.000 0.456 294 N N 0.884 119.630 118.700 0.078 0.000 2.515 294 N HA 0.588 5.328 4.740 0.000 0.000 0.279 294 N C -0.275 175.238 175.510 0.005 0.000 1.164 294 N CA -0.123 52.898 53.050 -0.048 0.000 0.982 294 N CB 1.773 40.236 38.487 -0.039 0.000 1.170 294 N HN 0.973 nan 8.380 nan 0.000 0.474 295 A N 1.931 124.645 122.820 -0.177 0.000 2.406 295 A HA 0.306 4.627 4.320 0.000 0.000 0.243 295 A C -1.855 175.611 177.584 -0.197 0.000 1.082 295 A CA -0.692 51.125 52.037 -0.366 0.000 0.786 295 A CB -0.542 18.044 19.000 -0.689 0.000 1.029 295 A HN 0.499 nan 8.150 nan 0.000 0.495 296 P HA 0.197 nan 4.420 nan 0.000 0.274 296 P C -2.265 175.066 177.300 0.051 0.000 1.246 296 P CA -1.318 61.797 63.100 0.025 0.000 0.795 296 P CB -0.048 31.760 31.700 0.180 0.000 1.006 297 P HA -0.155 nan 4.420 nan 0.000 0.217 297 P C 1.682 179.028 177.300 0.077 0.000 1.148 297 P CA 2.057 65.191 63.100 0.056 0.000 0.828 297 P CB -0.514 31.221 31.700 0.057 0.000 0.783 298 G N -1.573 107.307 108.800 0.134 0.000 2.450 298 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 298 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 298 G C 1.162 176.162 174.900 0.166 0.000 1.130 298 G CA 0.581 45.750 45.100 0.114 0.000 0.760 298 G HN 0.212 nan 8.290 nan 0.000 0.557 299 Y N -0.249 120.055 120.300 0.007 0.000 2.242 299 Y HA 0.040 4.591 4.550 0.001 0.000 0.291 299 Y C 2.550 178.321 175.900 -0.215 0.000 1.137 299 Y CA 0.480 58.553 58.100 -0.045 0.000 1.181 299 Y CB -0.604 37.878 38.460 0.038 0.000 0.989 299 Y HN 0.196 nan 8.280 nan 0.000 0.527 300 L N 0.106 121.325 121.223 -0.006 0.000 2.046 300 L HA -0.116 4.224 4.340 0.000 0.000 0.208 300 L C 2.325 179.055 176.870 -0.234 0.000 1.077 300 L CA 1.980 56.728 54.840 -0.153 0.000 0.747 300 L CB -1.123 40.881 42.059 -0.092 0.000 0.896 300 L HN 0.106 nan 8.230 nan 0.000 0.432 301 A N -1.077 121.641 122.820 -0.171 0.000 1.877 301 A HA -0.157 4.163 4.320 0.000 0.000 0.216 301 A C 2.271 179.666 177.584 -0.314 0.000 1.186 301 A CA 2.077 53.978 52.037 -0.226 0.000 0.620 301 A CB -1.147 17.753 19.000 -0.166 0.000 0.822 301 A HN 0.301 nan 8.150 nan 0.000 0.443 302 V N -0.106 119.624 119.914 -0.307 0.000 2.295 302 V HA -0.271 3.849 4.120 0.000 0.000 0.246 302 V C 3.070 178.823 176.094 -0.569 0.000 1.049 302 V CA 2.023 64.104 62.300 -0.366 0.000 1.024 302 V CB -1.284 30.372 31.823 -0.278 0.000 0.648 302 V HN 0.628 nan 8.190 nan 0.000 0.447 303 A N -0.420 121.855 122.820 -0.908 0.000 1.940 303 A HA -0.268 4.052 4.320 0.000 0.000 0.219 303 A C 2.144 179.257 177.584 -0.784 0.000 1.176 303 A CA 1.965 53.097 52.037 -1.509 0.000 0.631 303 A CB -0.521 17.509 19.000 -1.617 0.000 0.814 303 A HN 0.642 nan 8.150 nan 0.000 0.446 304 E N -1.142 118.750 120.200 -0.513 0.000 2.204 304 E HA -0.167 4.183 4.350 0.000 0.000 0.195 304 E C 1.653 178.050 176.600 -0.338 0.000 0.990 304 E CA 1.160 57.353 56.400 -0.344 0.000 0.821 304 E CB -0.287 29.244 29.700 -0.281 0.000 0.750 304 E HN 0.681 nan 8.360 nan 0.000 0.477 305 C N 0.075 119.110 119.300 -0.442 0.000 2.673 305 C HA 0.052 4.512 4.460 0.000 0.000 0.264 305 C C 1.796 176.434 174.990 -0.587 0.000 1.304 305 C CA 0.629 59.287 59.018 -0.601 0.000 1.727 305 C CB -0.589 26.620 27.740 -0.885 0.000 1.932 305 C HN 0.411 nan 8.230 nan 0.000 0.563 306 T N -3.238 111.127 114.554 -0.314 0.000 3.448 306 T HA 0.521 4.872 4.350 0.000 0.000 0.271 306 T C 0.908 175.784 174.700 0.293 0.000 1.002 306 T CA 0.707 62.801 62.100 -0.011 0.000 0.995 306 T CB 0.232 69.161 68.868 0.102 0.000 1.153 306 T HN 0.564 nan 8.240 nan 0.000 0.510 307 G N 0.940 109.835 108.800 0.158 0.000 2.380 307 G HA2 -0.149 3.811 3.960 0.000 0.000 0.197 307 G HA3 -0.149 3.811 3.960 0.000 0.000 0.197 307 G C -0.204 174.838 174.900 0.236 0.000 1.001 307 G CA -0.357 44.904 45.100 0.269 0.000 0.668 307 G HN 0.687 nan 8.290 nan 0.000 0.483 308 L N 2.866 124.157 121.223 0.114 0.000 2.490 308 L HA 0.502 4.842 4.340 0.000 0.000 0.274 308 L C -0.442 176.430 176.870 0.003 0.000 1.201 308 L CA -0.483 54.382 54.840 0.040 0.000 0.869 308 L CB 0.431 42.392 42.059 -0.163 0.000 1.123 308 L HN 0.138 nan 8.230 nan 0.000 0.484 309 D N 3.880 124.295 120.400 0.025 0.000 2.363 309 D HA 0.349 4.989 4.640 0.000 0.000 0.263 309 D C -0.375 175.910 176.300 -0.026 0.000 1.258 309 D CA 0.462 54.465 54.000 0.004 0.000 0.907 309 D CB 0.546 41.353 40.800 0.012 0.000 1.107 309 D HN 0.614 nan 8.370 nan 0.000 0.495 310 S N 0.004 115.680 115.700 -0.040 0.000 2.636 310 S HA 0.556 5.026 4.470 0.000 0.000 0.268 310 S C 0.760 175.329 174.600 -0.052 0.000 1.159 310 S CA -0.340 57.827 58.200 -0.055 0.000 0.815 310 S CB 1.462 64.611 63.200 -0.086 0.000 1.130 310 S HN 0.289 nan 8.310 nan 0.000 0.471 311 A N 0.290 123.078 122.820 -0.054 0.000 1.930 311 A HA 0.484 4.804 4.320 0.000 0.000 0.215 311 A C 1.583 179.129 177.584 -0.063 0.000 1.176 311 A CA 1.635 53.643 52.037 -0.048 0.000 0.632 311 A CB -0.928 18.047 19.000 -0.041 0.000 0.819 311 A HN 2.104 nan 8.150 nan 0.000 0.445 312 G N -1.052 107.696 108.800 -0.087 0.000 2.192 312 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 312 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 312 G C 0.060 174.885 174.900 -0.125 0.000 0.999 312 G CA 0.384 45.414 45.100 -0.116 0.000 0.659 312 G HN 0.575 nan 8.290 nan 0.000 0.503 313 E N 2.112 122.257 120.200 -0.091 0.000 1.939 313 E HA 0.404 4.754 4.350 0.000 0.000 0.259 313 E C 1.089 177.636 176.600 -0.088 0.000 1.259 313 E CA -0.226 56.131 56.400 -0.072 0.000 0.971 313 E CB -0.727 28.948 29.700 -0.041 0.000 1.055 313 E HN 0.473 nan 8.360 nan 0.000 0.420 314 L N 5.281 126.417 121.223 -0.144 0.000 2.483 314 L HA 0.191 4.531 4.340 0.000 0.000 0.275 314 L C -1.601 175.262 176.870 -0.012 0.000 1.220 314 L CA -1.740 52.997 54.840 -0.171 0.000 0.833 314 L CB -0.037 41.741 42.059 -0.468 0.000 1.102 314 L HN 0.443 nan 8.230 nan 0.000 0.490 315 P HA 0.094 nan 4.420 nan 0.000 0.270 315 P C -0.729 176.686 177.300 0.190 0.000 1.223 315 P CA -0.266 62.889 63.100 0.092 0.000 0.785 315 P CB 0.633 32.370 31.700 0.062 0.000 0.923 316 T N -1.236 113.419 114.554 0.168 0.000 2.932 316 T HA 0.352 4.703 4.350 0.000 0.000 0.289 316 T C 0.842 175.534 174.700 -0.012 0.000 1.039 316 T CA -0.695 61.448 62.100 0.071 0.000 1.024 316 T CB 0.632 69.505 68.868 0.009 0.000 1.090 316 T HN -0.042 nan 8.240 nan 0.000 0.496 317 L N 1.564 122.731 121.223 -0.093 0.000 2.362 317 L HA 0.035 4.376 4.340 0.000 0.000 0.219 317 L C 2.358 179.159 176.870 -0.115 0.000 1.134 317 L CA 1.345 56.142 54.840 -0.072 0.000 0.807 317 L CB -0.688 41.330 42.059 -0.068 0.000 0.927 317 L HN 0.852 nan 8.230 nan 0.000 0.447 318 D N -1.895 118.363 120.400 -0.236 0.000 2.350 318 D HA -0.212 4.429 4.640 0.000 0.000 0.216 318 D C 1.183 177.287 176.300 -0.326 0.000 0.968 318 D CA 1.157 54.971 54.000 -0.309 0.000 0.894 318 D CB -0.320 40.245 40.800 -0.393 0.000 0.909 318 D HN 0.499 nan 8.370 nan 0.000 0.520 319 H N -0.187 118.877 119.070 -0.010 0.000 2.652 319 H HA 0.465 5.021 4.556 0.000 0.000 0.274 319 H C 0.589 175.925 175.328 0.014 0.000 1.021 319 H CA -0.183 55.865 56.048 -0.000 0.000 1.187 319 H CB 0.728 30.491 29.762 0.001 0.000 1.505 319 H HN 0.138 nan 8.280 nan 0.000 0.530 320 A N 2.522 125.396 122.820 0.090 0.000 2.492 320 A HA 0.077 4.397 4.320 0.000 0.000 0.254 320 A C -0.973 176.669 177.584 0.097 0.000 1.091 320 A CA -1.008 51.085 52.037 0.094 0.000 0.768 320 A CB 0.319 19.373 19.000 0.090 0.000 1.028 320 A HN 0.229 nan 8.150 nan 0.000 0.498 321 P HA 0.034 nan 4.420 nan 0.000 0.227 321 P C -0.334 177.029 177.300 0.105 0.000 1.161 321 P CA 1.196 64.347 63.100 0.085 0.000 0.788 321 P CB 0.021 31.762 31.700 0.067 0.000 0.822 322 D N -3.340 117.144 120.400 0.139 0.000 2.713 322 D HA -0.042 4.598 4.640 0.000 0.000 0.306 322 D C 0.578 176.984 176.300 0.177 0.000 1.299 322 D CA -0.979 53.128 54.000 0.178 0.000 0.823 322 D CB -0.134 40.759 40.800 0.155 0.000 1.353 322 D HN -0.191 nan 8.370 nan 0.000 0.447 323 Y N 0.210 120.521 120.300 0.018 0.000 2.128 323 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 323 Y C 2.165 178.009 175.900 -0.093 0.000 1.154 323 Y CA 2.054 59.964 58.100 -0.318 0.000 1.149 323 Y CB -0.457 37.714 38.460 -0.480 0.000 0.976 323 Y HN 0.556 nan 8.280 nan 0.000 0.505 324 Y N 0.086 120.382 120.300 -0.006 0.000 2.114 324 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 324 Y C 2.940 178.798 175.900 -0.070 0.000 1.165 324 Y CA 2.321 60.416 58.100 -0.008 0.000 1.148 324 Y CB -0.967 37.563 38.460 0.117 0.000 0.972 324 Y HN 0.262 nan 8.280 nan 0.000 0.504 325 S N -0.281 115.499 115.700 0.134 0.000 2.368 325 S HA -0.160 4.310 4.470 0.000 0.000 0.224 325 S C 2.213 176.772 174.600 -0.069 0.000 1.029 325 S CA 1.087 59.337 58.200 0.082 0.000 0.988 325 S CB -0.822 62.480 63.200 0.170 0.000 0.838 325 S HN 0.647 nan 8.310 nan 0.000 0.462 326 A N 1.416 124.190 122.820 -0.078 0.000 1.877 326 A HA 0.142 4.462 4.320 0.000 0.000 0.216 326 A C 2.455 179.985 177.584 -0.091 0.000 1.186 326 A CA 1.941 53.966 52.037 -0.019 0.000 0.620 326 A CB -1.411 17.669 19.000 0.133 0.000 0.822 326 A HN 0.721 nan 8.150 nan 0.000 0.443 327 A N -0.685 121.964 122.820 -0.285 0.000 1.902 327 A HA -0.018 4.302 4.320 0.000 0.000 0.217 327 A C 2.139 179.505 177.584 -0.363 0.000 1.181 327 A CA 1.737 53.612 52.037 -0.269 0.000 0.623 327 A CB -0.621 18.015 19.000 -0.606 0.000 0.818 327 A HN 0.703 nan 8.150 nan 0.000 0.443 328 L N -0.196 120.756 121.223 -0.452 0.000 2.083 328 L HA -0.094 4.246 4.340 0.000 0.000 0.209 328 L C 2.407 179.150 176.870 -0.211 0.000 1.083 328 L CA 2.748 57.370 54.840 -0.362 0.000 0.752 328 L CB -1.027 40.800 42.059 -0.386 0.000 0.899 328 L HN 0.366 nan 8.230 nan 0.000 0.433 329 T N -0.196 114.266 114.554 -0.154 0.000 2.708 329 T HA -0.163 4.187 4.350 0.000 0.000 0.266 329 T C 1.766 176.442 174.700 -0.040 0.000 1.037 329 T CA 1.571 63.636 62.100 -0.059 0.000 1.146 329 T CB -0.395 68.481 68.868 0.012 0.000 0.865 329 T HN 0.245 nan 8.240 nan 0.000 0.435 330 L N 1.112 122.184 121.223 -0.251 0.000 2.131 330 L HA 0.111 4.452 4.340 0.000 0.000 0.210 330 L C 2.082 178.677 176.870 -0.459 0.000 1.092 330 L CA 1.273 55.798 54.840 -0.525 0.000 0.759 330 L CB -1.064 40.288 42.059 -1.179 0.000 0.903 330 L HN 0.169 nan 8.230 nan 0.000 0.435 331 L N -1.361 119.707 121.223 -0.259 0.000 2.083 331 L HA -0.154 4.186 4.340 0.000 0.000 0.209 331 L C 2.372 179.142 176.870 -0.167 0.000 1.083 331 L CA 1.593 56.438 54.840 0.008 0.000 0.752 331 L CB -0.552 41.555 42.059 0.080 0.000 0.899 331 L HN 0.097 nan 8.230 nan 0.000 0.433 332 V N -1.355 118.453 119.914 -0.176 0.000 2.427 332 V HA -0.314 3.806 4.120 0.000 0.000 0.248 332 V C 2.205 178.136 176.094 -0.272 0.000 1.051 332 V CA 1.770 63.925 62.300 -0.243 0.000 1.048 332 V CB -0.852 30.823 31.823 -0.246 0.000 0.666 332 V HN 0.435 nan 8.190 nan 0.000 0.456 333 Y N -0.458 119.672 120.300 -0.284 0.000 2.207 333 Y HA -0.211 4.340 4.550 0.000 0.000 0.287 333 Y C 2.394 178.124 175.900 -0.284 0.000 1.156 333 Y CA 1.434 59.384 58.100 -0.249 0.000 1.182 333 Y CB -0.174 38.147 38.460 -0.231 0.000 0.979 333 Y HN 0.157 nan 8.280 nan 0.000 0.521 334 I N -0.486 119.972 120.570 -0.187 0.000 2.202 334 I HA -0.267 3.903 4.170 0.000 0.000 0.242 334 I C 2.580 178.316 176.117 -0.634 0.000 1.091 334 I CA 1.432 62.566 61.300 -0.277 0.000 1.368 334 I CB -1.869 36.042 38.000 -0.150 0.000 1.058 334 I HN 0.166 nan 8.210 nan 0.000 0.410 335 A N 0.941 123.115 122.820 -1.077 0.000 1.883 335 A HA -0.250 4.070 4.320 0.000 0.000 0.217 335 A C 2.580 179.781 177.584 -0.639 0.000 1.186 335 A CA 1.945 53.080 52.037 -1.503 0.000 0.624 335 A CB -0.733 17.700 19.000 -0.945 0.000 0.822 335 A HN 0.366 nan 8.150 nan 0.000 0.444 336 R N -0.478 119.829 120.500 -0.323 0.000 2.081 336 R HA -0.089 4.251 4.340 0.000 0.000 0.235 336 R C 2.306 178.521 176.300 -0.142 0.000 1.131 336 R CA 1.430 57.445 56.100 -0.142 0.000 0.960 336 R CB -0.413 29.782 30.300 -0.174 0.000 0.856 336 R HN 0.439 nan 8.270 nan 0.000 0.436 337 A N 0.857 123.583 122.820 -0.158 0.000 1.933 337 A HA -0.173 4.147 4.320 0.000 0.000 0.218 337 A C 1.850 179.389 177.584 -0.076 0.000 1.175 337 A CA 1.599 53.583 52.037 -0.088 0.000 0.628 337 A CB -0.302 18.661 19.000 -0.062 0.000 0.814 337 A HN 0.510 nan 8.150 nan 0.000 0.444 338 E N -1.104 119.023 120.200 -0.122 0.000 2.086 338 E HA -0.112 4.238 4.350 0.000 0.000 0.190 338 E C 2.052 178.650 176.600 -0.003 0.000 0.975 338 E CA 0.580 56.969 56.400 -0.018 0.000 0.813 338 E CB -0.165 29.613 29.700 0.129 0.000 0.768 338 E HN 0.580 nan 8.360 nan 0.000 0.457 339 E N 1.110 121.229 120.200 -0.133 0.000 2.110 339 E HA -0.153 4.198 4.350 0.000 0.000 0.193 339 E C 1.943 178.550 176.600 0.011 0.000 0.988 339 E CA 1.649 57.937 56.400 -0.187 0.000 0.804 339 E CB -0.066 29.261 29.700 -0.621 0.000 0.745 339 E HN 0.284 nan 8.360 nan 0.000 0.458 340 T N -0.994 113.561 114.554 0.002 0.000 3.163 340 T HA 0.107 4.457 4.350 0.000 0.000 0.260 340 T C 1.356 176.085 174.700 0.047 0.000 1.156 340 T CA 0.433 62.560 62.100 0.044 0.000 1.072 340 T CB -0.583 68.298 68.868 0.022 0.000 0.937 340 T HN 0.256 nan 8.240 nan 0.000 0.528 341 I N 0.000 120.604 120.570 0.056 0.000 2.984 341 I HA 0.000 4.170 4.170 0.000 0.000 0.288 341 I CA 0.000 61.325 61.300 0.042 0.000 1.566 341 I CB 0.000 38.018 38.000 0.029 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494