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 2g5b_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGERVT MTcKSSQSLR NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTE FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 1.257 121.847 120.570 0.033 0.000 2.662 2 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 2 I C 0.064 176.197 176.117 0.027 0.000 1.161 2 I CA -0.115 61.208 61.300 0.037 0.000 1.415 2 I CB 0.188 38.219 38.000 0.051 0.000 1.385 2 I HN 0.038 nan 8.210 nan 0.000 0.552 3 V N 8.053 127.986 119.914 0.031 0.000 2.583 3 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 3 V C 0.441 176.556 176.094 0.035 0.000 1.051 3 V CA -0.293 62.028 62.300 0.034 0.000 1.010 3 V CB 1.164 33.009 31.823 0.036 0.000 0.988 3 V HN 0.565 nan 8.190 nan 0.000 0.478 4 M N 4.339 123.962 119.600 0.038 0.000 2.393 4 M HA 0.530 5.010 4.480 -0.000 0.000 0.316 4 M C -0.339 175.997 176.300 0.061 0.000 1.087 4 M CA -0.358 54.965 55.300 0.038 0.000 0.937 4 M CB 1.872 34.480 32.600 0.015 0.000 1.668 4 M HN 0.752 nan 8.290 nan 0.000 0.438 5 S N 2.503 118.244 115.700 0.069 0.000 2.557 5 S HA 0.739 5.209 4.470 -0.000 0.000 0.291 5 S C -0.942 173.719 174.600 0.101 0.000 1.116 5 S CA -0.887 57.363 58.200 0.083 0.000 0.992 5 S CB 2.574 65.818 63.200 0.074 0.000 1.028 5 S HN 0.694 nan 8.310 nan 0.000 0.484 6 Q N 0.946 120.815 119.800 0.115 0.000 2.301 6 Q HA 0.780 5.120 4.340 -0.000 0.000 0.267 6 Q C -1.137 174.941 176.000 0.130 0.000 1.035 6 Q CA -0.708 55.184 55.803 0.147 0.000 0.856 6 Q CB 2.196 31.034 28.738 0.168 0.000 1.337 6 Q HN 0.770 nan 8.270 nan 0.000 0.450 7 S N 1.558 117.346 115.700 0.146 0.000 2.543 7 S HA 0.584 5.054 4.470 -0.000 0.000 0.271 7 S C -2.775 171.889 174.600 0.106 0.000 1.148 7 S CA -1.143 57.122 58.200 0.108 0.000 0.914 7 S CB 1.585 64.839 63.200 0.090 0.000 1.096 7 S HN 0.387 nan 8.310 nan 0.000 0.471 8 P HA 0.290 nan 4.420 nan 0.000 0.282 8 P C 0.665 178.004 177.300 0.066 0.000 1.259 8 P CA -0.513 62.625 63.100 0.062 0.000 0.826 8 P CB 1.189 32.916 31.700 0.045 0.000 1.064 9 S N 0.236 115.969 115.700 0.055 0.000 2.400 9 S HA -0.052 4.418 4.470 -0.000 0.000 0.232 9 S C 0.956 175.582 174.600 0.043 0.000 1.025 9 S CA 0.881 59.111 58.200 0.049 0.000 0.993 9 S CB -0.534 62.690 63.200 0.040 0.000 0.808 9 S HN 0.643 nan 8.310 nan 0.000 0.478 10 S N -0.050 115.676 115.700 0.043 0.000 2.537 10 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 10 S C -1.416 173.211 174.600 0.045 0.000 1.148 10 S CA -0.953 57.274 58.200 0.045 0.000 0.868 10 S CB 1.398 64.619 63.200 0.035 0.000 1.115 10 S HN 0.857 nan 8.310 nan 0.000 0.461 11 L N 1.480 122.735 121.223 0.054 0.000 2.506 11 L HA 1.044 5.384 4.340 -0.000 0.000 0.257 11 L C -1.102 175.804 176.870 0.061 0.000 0.964 11 L CA -1.044 53.824 54.840 0.047 0.000 0.836 11 L CB 1.553 43.632 42.059 0.033 0.000 1.384 11 L HN 0.763 nan 8.230 nan 0.000 0.410 12 A N 2.252 125.107 122.820 0.059 0.000 2.342 12 A HA 0.877 5.197 4.320 -0.000 0.000 0.323 12 A C -1.034 176.583 177.584 0.054 0.000 1.125 12 A CA -0.587 51.496 52.037 0.078 0.000 0.785 12 A CB 1.912 20.975 19.000 0.105 0.000 1.221 12 A HN 1.010 nan 8.150 nan 0.000 0.463 13 V N 1.676 121.618 119.914 0.048 0.000 3.147 13 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 13 V C -0.422 175.678 176.094 0.010 0.000 1.209 13 V CA -0.383 61.929 62.300 0.019 0.000 1.023 13 V CB 2.677 34.498 31.823 -0.004 0.000 1.059 13 V HN 1.022 nan 8.190 nan 0.000 0.435 14 S N 2.878 118.574 115.700 -0.007 0.000 2.608 14 S HA 0.801 5.271 4.470 -0.000 0.000 0.291 14 S C 0.111 174.692 174.600 -0.031 0.000 1.146 14 S CA 0.034 58.222 58.200 -0.021 0.000 1.043 14 S CB 1.588 64.776 63.200 -0.021 0.000 1.037 14 S HN 1.490 nan 8.310 nan 0.000 0.520 15 A N 1.005 123.802 122.820 -0.037 0.000 2.565 15 A HA 0.452 4.772 4.320 -0.000 0.000 0.237 15 A C 1.520 179.078 177.584 -0.043 0.000 1.053 15 A CA 0.536 52.549 52.037 -0.040 0.000 0.755 15 A CB -1.150 17.826 19.000 -0.039 0.000 0.980 15 A HN 1.940 nan 8.150 nan 0.000 0.506 16 G N 1.461 110.230 108.800 -0.052 0.000 2.176 16 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.253 16 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.253 16 G C 0.028 174.893 174.900 -0.058 0.000 0.979 16 G CA 0.576 45.644 45.100 -0.054 0.000 0.641 16 G HN 0.921 nan 8.290 nan 0.000 0.530 17 E N -0.162 120.003 120.200 -0.058 0.000 2.250 17 E HA 0.551 4.901 4.350 -0.000 0.000 0.265 17 E C 0.437 176.990 176.600 -0.079 0.000 1.033 17 E CA -0.952 55.414 56.400 -0.057 0.000 0.888 17 E CB 1.217 30.891 29.700 -0.042 0.000 1.151 17 E HN 0.384 nan 8.360 nan 0.000 0.412 18 R N 0.650 121.104 120.500 -0.077 0.000 2.459 18 R HA 0.403 4.743 4.340 -0.000 0.000 0.281 18 R C -1.315 174.927 176.300 -0.097 0.000 1.050 18 R CA -0.314 55.728 56.100 -0.097 0.000 1.055 18 R CB 0.795 31.044 30.300 -0.084 0.000 1.045 18 R HN 0.259 nan 8.270 nan 0.000 0.495 19 V N 3.133 122.969 119.914 -0.130 0.000 2.760 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 19 V C -0.665 175.336 176.094 -0.154 0.000 1.077 19 V CA -0.608 61.615 62.300 -0.128 0.000 0.910 19 V CB 2.168 33.904 31.823 -0.144 0.000 1.008 19 V HN 1.047 nan 8.190 nan 0.000 0.424 20 T N 2.809 117.291 114.554 -0.120 0.000 2.893 20 T HA 0.885 5.235 4.350 -0.000 0.000 0.293 20 T C -0.814 173.829 174.700 -0.095 0.000 1.027 20 T CA -0.768 61.257 62.100 -0.125 0.000 0.988 20 T CB 1.941 70.760 68.868 -0.081 0.000 1.043 20 T HN 0.823 nan 8.240 nan 0.000 0.461 21 M N 0.921 120.455 119.600 -0.109 0.000 2.484 21 M HA 0.710 5.189 4.480 -0.000 0.000 0.289 21 M C -0.734 175.620 176.300 0.090 0.000 1.206 21 M CA -0.839 54.453 55.300 -0.014 0.000 0.892 21 M CB 2.338 34.922 32.600 -0.026 0.000 1.712 21 M HN 0.755 nan 8.290 nan 0.000 0.462 22 T N -1.045 113.622 114.554 0.189 0.000 2.950 22 T HA 0.755 5.105 4.350 -0.000 0.000 0.288 22 T C -0.819 174.109 174.700 0.379 0.000 1.035 22 T CA -0.755 61.513 62.100 0.281 0.000 1.028 22 T CB 1.871 70.843 68.868 0.175 0.000 1.109 22 T HN 1.009 nan 8.240 nan 0.000 0.514 23 c N 1.953 120.783 118.600 0.384 0.000 2.607 23 c HA 0.735 5.305 4.570 -0.000 0.000 0.350 23 c C -0.730 173.515 174.090 0.258 0.000 1.101 23 c CA -0.684 55.803 56.329 0.265 0.000 1.282 23 c CB 0.223 42.798 42.510 0.109 0.000 1.825 23 c HN 1.187 nan 8.230 nan 0.000 0.460 24 K N 3.680 124.185 120.400 0.175 0.000 2.207 24 K HA 0.693 5.013 4.320 -0.000 0.000 0.255 24 K C -0.528 176.151 176.600 0.132 0.000 0.941 24 K CA -0.090 56.296 56.287 0.165 0.000 0.825 24 K CB 1.735 34.303 32.500 0.113 0.000 1.119 24 K HN 0.723 nan 8.250 nan 0.000 0.430 25 S N 0.687 116.477 115.700 0.150 0.000 2.501 25 S HA 0.141 4.611 4.470 -0.000 0.000 0.301 25 S C 0.886 175.530 174.600 0.072 0.000 1.096 25 S CA -0.576 57.687 58.200 0.105 0.000 1.063 25 S CB 1.306 64.597 63.200 0.151 0.000 1.042 25 S HN 0.715 nan 8.310 nan 0.000 0.494 26 S N 2.905 118.635 115.700 0.050 0.000 2.481 26 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 26 S C 0.438 175.056 174.600 0.030 0.000 0.996 26 S CA 0.269 58.493 58.200 0.039 0.000 0.942 26 S CB -0.516 62.705 63.200 0.036 0.000 0.768 26 S HN 0.846 nan 8.310 nan 0.000 0.520 27 Q N -0.334 119.482 119.800 0.025 0.000 2.534 27 Q HA 0.604 4.944 4.340 -0.000 0.000 0.290 27 Q C -0.838 175.143 176.000 -0.032 0.000 0.991 27 Q CA -0.906 54.896 55.803 -0.002 0.000 0.783 27 Q CB 0.985 29.723 28.738 -0.001 0.000 1.470 27 Q HN -0.009 nan 8.270 nan 0.000 0.406 28 S N 0.413 116.065 115.700 -0.081 0.000 2.558 28 S HA 0.172 4.642 4.470 -0.000 0.000 0.287 28 S C 0.047 174.471 174.600 -0.293 0.000 1.321 28 S CA 0.031 58.157 58.200 -0.123 0.000 1.048 28 S CB -0.018 63.096 63.200 -0.144 0.000 0.844 28 S HN 0.501 nan 8.310 nan 0.000 0.512 29 L N 3.276 124.416 121.223 -0.139 0.000 2.727 29 L HA 0.539 4.879 4.340 -0.000 0.000 0.210 29 L C 0.853 177.697 176.870 -0.043 0.000 1.934 29 L CA -1.375 53.378 54.840 -0.146 0.000 2.874 29 L CB -0.358 41.758 42.059 0.096 0.000 2.806 29 L HN 0.629 nan 8.230 nan 0.000 0.676 30 R N 1.123 121.531 120.500 -0.154 0.000 2.570 30 R HA -0.229 4.111 4.340 -0.000 0.000 0.262 30 R C -0.754 175.412 176.300 -0.223 0.000 0.926 30 R CA 0.468 56.343 56.100 -0.375 0.000 0.998 30 R CB -0.618 29.116 30.300 -0.943 0.000 0.857 30 R HN 0.442 nan 8.270 nan 0.000 0.413 31 N N 1.374 119.994 118.700 -0.134 0.000 2.419 31 N HA 0.101 4.841 4.740 -0.000 0.000 0.264 31 N C -1.104 174.388 175.510 -0.029 0.000 1.031 31 N CA -0.160 52.936 53.050 0.077 0.000 0.951 31 N CB 0.601 39.278 38.487 0.317 0.000 1.101 31 N HN 0.360 nan 8.380 nan 0.000 0.488 32 Y N 2.786 123.204 120.300 0.197 0.000 2.667 32 Y HA 0.219 4.769 4.550 -0.000 0.000 0.340 32 Y C -0.187 175.701 175.900 -0.020 0.000 1.303 32 Y CA -0.245 57.967 58.100 0.187 0.000 1.769 32 Y CB 0.149 38.743 38.460 0.223 0.000 1.804 32 Y HN 0.311 nan 8.280 nan 0.000 0.451 33 L N 2.045 123.212 121.223 -0.094 0.000 2.409 33 L HA 0.865 5.205 4.340 -0.000 0.000 0.272 33 L C -1.052 175.679 176.870 -0.230 0.000 0.980 33 L CA -0.496 54.115 54.840 -0.382 0.000 0.826 33 L CB 1.375 42.789 42.059 -1.075 0.000 1.268 33 L HN 0.335 nan 8.230 nan 0.000 0.407 34 A N 4.348 127.021 122.820 -0.245 0.000 2.413 34 A HA 0.792 5.112 4.320 -0.000 0.000 0.307 34 A C -2.106 175.294 177.584 -0.306 0.000 1.087 34 A CA -0.525 51.403 52.037 -0.182 0.000 0.750 34 A CB 1.111 20.032 19.000 -0.133 0.000 1.296 34 A HN 0.746 nan 8.150 nan 0.000 0.423 35 W N 0.308 121.517 121.300 -0.152 0.000 2.529 35 W HA 0.650 5.310 4.660 -0.000 0.000 0.321 35 W C -1.197 175.222 176.519 -0.165 0.000 1.047 35 W CA 0.120 57.462 57.345 -0.005 0.000 1.216 35 W CB 1.493 30.983 29.460 0.050 0.000 1.357 35 W HN 0.598 nan 8.180 nan 0.000 0.489 36 Y N 1.506 122.075 120.300 0.449 0.000 2.446 36 Y HA 0.355 4.905 4.550 -0.000 0.000 0.345 36 Y C 0.002 176.071 175.900 0.282 0.000 0.984 36 Y CA -1.282 57.004 58.100 0.311 0.000 1.058 36 Y CB 2.074 40.706 38.460 0.287 0.000 1.220 36 Y HN 0.288 nan 8.280 nan 0.000 0.455 37 Q N 3.015 122.958 119.800 0.238 0.000 2.322 37 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 37 Q C -1.458 174.529 176.000 -0.022 0.000 0.985 37 Q CA -0.882 54.893 55.803 -0.046 0.000 0.849 37 Q CB 1.687 30.349 28.738 -0.127 0.000 1.274 37 Q HN 0.808 nan 8.270 nan 0.000 0.449 38 Q N 4.278 124.027 119.800 -0.086 0.000 2.394 38 Q HA 0.323 4.663 4.340 -0.000 0.000 0.261 38 Q C -1.247 174.709 176.000 -0.073 0.000 1.023 38 Q CA -0.495 55.298 55.803 -0.015 0.000 0.720 38 Q CB 1.131 29.929 28.738 0.100 0.000 1.241 38 Q HN 0.498 nan 8.270 nan 0.000 0.483 39 K N 3.265 123.628 120.400 -0.062 0.000 2.138 39 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 39 K C -2.396 174.189 176.600 -0.024 0.000 1.015 39 K CA -1.753 54.505 56.287 -0.049 0.000 0.917 39 K CB 0.251 32.734 32.500 -0.029 0.000 1.021 39 K HN 0.435 nan 8.250 nan 0.000 0.485 40 P HA -0.077 nan 4.420 nan 0.000 0.261 40 P C 0.329 177.625 177.300 -0.006 0.000 1.183 40 P CA 1.022 64.119 63.100 -0.005 0.000 0.761 40 P CB 0.258 31.956 31.700 -0.004 0.000 0.785 41 G N 1.900 110.698 108.800 -0.003 0.000 2.155 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 41 G C 0.024 174.917 174.900 -0.013 0.000 0.983 41 G CA -0.093 45.003 45.100 -0.007 0.000 0.676 41 G HN 0.577 nan 8.290 nan 0.000 0.528 42 Q N -0.334 119.458 119.800 -0.014 0.000 2.359 42 Q HA 0.653 4.993 4.340 -0.000 0.000 0.275 42 Q C -0.069 175.917 176.000 -0.023 0.000 1.082 42 Q CA -0.651 55.142 55.803 -0.017 0.000 0.849 42 Q CB 1.686 30.416 28.738 -0.013 0.000 1.377 42 Q HN 0.203 nan 8.270 nan 0.000 0.452 43 S N 1.838 117.523 115.700 -0.025 0.000 2.585 43 S HA 0.253 4.723 4.470 -0.000 0.000 0.273 43 S C -2.218 172.369 174.600 -0.022 0.000 1.339 43 S CA -0.860 57.318 58.200 -0.037 0.000 1.028 43 S CB 0.154 63.334 63.200 -0.032 0.000 0.906 43 S HN 0.336 nan 8.310 nan 0.000 0.528 44 P HA 0.210 nan 4.420 nan 0.000 0.270 44 P C -0.722 176.635 177.300 0.095 0.000 1.223 44 P CA -0.206 62.907 63.100 0.021 0.000 0.785 44 P CB 0.422 32.079 31.700 -0.072 0.000 0.923 45 K N 2.040 122.538 120.400 0.162 0.000 2.443 45 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 45 K C -1.107 175.607 176.600 0.190 0.000 0.933 45 K CA -1.001 55.372 56.287 0.144 0.000 0.792 45 K CB 1.000 33.526 32.500 0.043 0.000 1.185 45 K HN 0.242 nan 8.250 nan 0.000 0.425 46 L N 5.600 126.911 121.223 0.145 0.000 2.455 46 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 46 L C -0.220 176.589 176.870 -0.101 0.000 1.174 46 L CA 0.670 55.452 54.840 -0.098 0.000 0.869 46 L CB 0.326 42.340 42.059 -0.075 0.000 1.130 46 L HN 0.896 nan 8.230 nan 0.000 0.474 47 L N 4.879 126.017 121.223 -0.141 0.000 2.519 47 L HA 0.382 4.722 4.340 -0.000 0.000 0.194 47 L C 0.113 176.965 176.870 -0.031 0.000 1.072 47 L CA 0.067 54.848 54.840 -0.098 0.000 0.845 47 L CB 0.336 42.318 42.059 -0.128 0.000 1.138 47 L HN 0.496 nan 8.230 nan 0.000 0.487 48 I N -0.763 119.816 120.570 0.014 0.000 2.686 48 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 48 I C -1.334 174.820 176.117 0.062 0.000 1.114 48 I CA -0.854 60.474 61.300 0.046 0.000 1.038 48 I CB 2.356 40.440 38.000 0.141 0.000 1.238 48 I HN -0.028 nan 8.210 nan 0.000 0.420 49 Y N 1.884 122.128 120.300 -0.093 0.000 2.634 49 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 49 Y C -0.725 175.170 175.900 -0.009 0.000 1.058 49 Y CA -1.682 56.317 58.100 -0.168 0.000 1.081 49 Y CB 0.622 38.843 38.460 -0.398 0.000 1.295 49 Y HN 0.602 nan 8.280 nan 0.000 0.487 50 W N 1.080 122.411 121.300 0.051 0.000 4.849 50 W HA -0.270 4.390 4.660 -0.000 0.000 0.358 50 W C 1.160 177.648 176.519 -0.051 0.000 1.331 50 W CA 2.499 59.784 57.345 -0.100 0.000 0.844 50 W CB -1.973 27.423 29.460 -0.107 0.000 2.434 50 W HN 1.645 nan 8.180 nan 0.000 1.458 51 A N -2.415 120.525 122.820 0.200 0.000 3.275 51 A HA -0.388 3.932 4.320 -0.000 0.000 0.241 51 A C 1.603 179.349 177.584 0.270 0.000 0.607 51 A CA 3.695 55.907 52.037 0.292 0.000 1.181 51 A CB -1.963 17.318 19.000 0.468 0.000 1.304 51 A HN 1.501 nan 8.150 nan 0.000 0.682 52 S N -2.495 113.294 115.700 0.148 0.000 2.817 52 S HA 0.428 4.898 4.470 -0.000 0.000 0.262 52 S C 0.190 174.771 174.600 -0.031 0.000 1.051 52 S CA 0.886 59.132 58.200 0.077 0.000 1.185 52 S CB 0.137 63.382 63.200 0.075 0.000 1.152 52 S HN 0.900 nan 8.310 nan 0.000 0.653 53 T N 3.492 117.944 114.554 -0.170 0.000 2.743 53 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 53 T C -0.092 174.343 174.700 -0.441 0.000 0.945 53 T CA -0.343 61.534 62.100 -0.373 0.000 1.030 53 T CB 0.801 69.245 68.868 -0.707 0.000 0.912 53 T HN 0.253 nan 8.240 nan 0.000 0.483 54 R N 2.305 122.681 120.500 -0.206 0.000 2.438 54 R HA 0.204 4.544 4.340 -0.000 0.000 0.287 54 R C 0.436 176.710 176.300 -0.042 0.000 1.077 54 R CA -0.586 55.459 56.100 -0.093 0.000 1.034 54 R CB 0.640 30.932 30.300 -0.014 0.000 0.993 54 R HN 0.566 nan 8.270 nan 0.000 0.459 55 E N 1.595 121.824 120.200 0.048 0.000 2.392 55 E HA -0.015 4.334 4.350 -0.000 0.000 0.259 55 E C -0.641 176.001 176.600 0.070 0.000 1.108 55 E CA 0.069 56.554 56.400 0.141 0.000 0.916 55 E CB 0.937 30.692 29.700 0.092 0.000 0.989 55 E HN 0.380 nan 8.360 nan 0.000 0.432 56 S N 2.225 117.965 115.700 0.067 0.000 2.537 56 S HA 0.380 4.850 4.470 -0.000 0.000 0.286 56 S C 0.941 175.559 174.600 0.029 0.000 1.299 56 S CA 0.885 59.111 58.200 0.042 0.000 1.067 56 S CB -0.445 62.775 63.200 0.033 0.000 0.864 56 S HN 1.048 nan 8.310 nan 0.000 0.494 57 G N 2.864 111.682 108.800 0.030 0.000 2.176 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 57 G C 0.060 174.980 174.900 0.033 0.000 0.979 57 G CA 0.088 45.205 45.100 0.028 0.000 0.641 57 G HN 0.942 nan 8.290 nan 0.000 0.530 58 V N 2.284 122.219 119.914 0.035 0.000 2.461 58 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 58 V C -1.185 174.976 176.094 0.112 0.000 1.047 58 V CA -1.338 60.987 62.300 0.041 0.000 0.955 58 V CB 1.230 33.055 31.823 0.003 0.000 0.988 58 V HN 0.152 nan 8.190 nan 0.000 0.471 59 P HA -0.016 nan 4.420 nan 0.000 0.264 59 P C 0.280 177.702 177.300 0.203 0.000 1.179 59 P CA 0.122 63.352 63.100 0.216 0.000 0.763 59 P CB 0.375 32.268 31.700 0.322 0.000 0.806 60 D N 2.521 122.976 120.400 0.090 0.000 2.310 60 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 60 D C 1.394 177.693 176.300 -0.001 0.000 0.965 60 D CA 0.790 54.818 54.000 0.046 0.000 0.879 60 D CB -0.435 40.374 40.800 0.015 0.000 0.921 60 D HN 0.447 nan 8.370 nan 0.000 0.510 61 R N -0.079 120.382 120.500 -0.066 0.000 2.237 61 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 61 R C -0.151 175.950 176.300 -0.331 0.000 1.080 61 R CA 0.281 56.245 56.100 -0.227 0.000 0.995 61 R CB -0.630 29.469 30.300 -0.335 0.000 0.875 61 R HN 0.110 nan 8.270 nan 0.000 0.462 62 F N 1.690 121.595 119.950 -0.074 0.000 2.420 62 F HA 0.304 4.831 4.527 -0.000 0.000 0.352 62 F C 0.077 175.809 175.800 -0.113 0.000 1.108 62 F CA -0.129 57.803 58.000 -0.114 0.000 1.162 62 F CB 1.845 40.797 39.000 -0.081 0.000 1.118 62 F HN -0.165 nan 8.300 nan 0.000 0.510 63 T N 2.154 116.703 114.554 -0.008 0.000 2.991 63 T HA 0.548 4.898 4.350 -0.000 0.000 0.303 63 T C -0.076 174.577 174.700 -0.078 0.000 1.015 63 T CA -0.924 61.155 62.100 -0.034 0.000 1.007 63 T CB 1.538 70.374 68.868 -0.052 0.000 1.034 63 T HN 0.804 nan 8.240 nan 0.000 0.446 64 G N 1.658 110.445 108.800 -0.021 0.000 2.371 64 G HA2 0.678 4.638 3.960 -0.000 0.000 0.326 64 G HA3 0.678 4.638 3.960 -0.000 0.000 0.326 64 G C -0.452 174.513 174.900 0.109 0.000 1.127 64 G CA -0.581 44.543 45.100 0.040 0.000 0.885 64 G HN 0.910 nan 8.290 nan 0.000 0.477 65 S N -0.186 115.617 115.700 0.172 0.000 2.625 65 S HA 0.951 5.421 4.470 -0.000 0.000 0.271 65 S C -0.080 174.626 174.600 0.177 0.000 1.161 65 S CA -0.059 58.222 58.200 0.135 0.000 0.820 65 S CB 1.696 64.924 63.200 0.048 0.000 1.137 65 S HN 2.555 nan 8.310 nan 0.000 0.470 66 G N -0.186 108.628 108.800 0.023 0.000 2.479 66 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 66 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 66 G C -0.571 174.073 174.900 -0.427 0.000 1.295 66 G CA -0.091 44.875 45.100 -0.225 0.000 0.922 66 G HN 1.906 nan 8.290 nan 0.000 0.582 67 S N -1.394 113.838 115.700 -0.781 0.000 2.611 67 S HA 0.848 5.318 4.470 -0.000 0.000 0.268 67 S C 1.159 175.420 174.600 -0.565 0.000 1.156 67 S CA 1.284 59.150 58.200 -0.556 0.000 0.817 67 S CB 0.948 64.030 63.200 -0.198 0.000 1.122 67 S HN 3.016 nan 8.310 nan 0.000 0.466 68 G N 1.955 110.644 108.800 -0.185 0.000 2.846 68 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.317 68 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.317 68 G C 0.931 175.855 174.900 0.040 0.000 1.210 68 G CA 1.693 46.749 45.100 -0.074 0.000 0.972 68 G HN 2.047 nan 8.290 nan 0.000 0.567 69 T N -1.555 112.978 114.554 -0.035 0.000 3.043 69 T HA 0.542 4.892 4.350 -0.000 0.000 0.272 69 T C 0.338 175.102 174.700 0.107 0.000 0.990 69 T CA 1.087 63.255 62.100 0.114 0.000 0.897 69 T CB 0.727 69.627 68.868 0.054 0.000 1.111 69 T HN 0.638 nan 8.240 nan 0.000 0.529 70 E N 0.691 120.793 120.200 -0.165 0.000 2.216 70 E HA 0.588 4.938 4.350 -0.000 0.000 0.260 70 E C -1.662 174.745 176.600 -0.321 0.000 0.880 70 E CA -0.724 55.626 56.400 -0.083 0.000 0.765 70 E CB 1.508 31.168 29.700 -0.067 0.000 1.174 70 E HN 0.278 nan 8.360 nan 0.000 0.417 71 F N 0.436 120.462 119.950 0.127 0.000 2.593 71 F HA 0.568 5.095 4.527 -0.000 0.000 0.320 71 F C 0.316 176.294 175.800 0.296 0.000 1.060 71 F CA -0.660 57.465 58.000 0.208 0.000 0.940 71 F CB 2.418 41.562 39.000 0.240 0.000 1.268 71 F HN 0.114 nan 8.300 nan 0.000 0.475 72 T N 2.479 117.309 114.554 0.461 0.000 2.912 72 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 72 T C -1.864 172.862 174.700 0.043 0.000 1.052 72 T CA -0.473 61.780 62.100 0.256 0.000 0.996 72 T CB 1.886 70.809 68.868 0.092 0.000 1.070 72 T HN 0.463 nan 8.240 nan 0.000 0.465 73 L N 2.881 123.886 121.223 -0.363 0.000 2.333 73 L HA 0.770 5.110 4.340 -0.000 0.000 0.280 73 L C -0.623 175.979 176.870 -0.447 0.000 1.004 73 L CA 0.158 54.537 54.840 -0.769 0.000 0.820 73 L CB 1.712 42.693 42.059 -1.797 0.000 1.247 73 L HN 0.632 nan 8.230 nan 0.000 0.416 74 T N 6.299 120.665 114.554 -0.314 0.000 2.841 74 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 74 T C -0.281 174.258 174.700 -0.267 0.000 1.000 74 T CA -0.148 61.807 62.100 -0.243 0.000 0.977 74 T CB 1.132 69.903 68.868 -0.161 0.000 0.979 74 T HN 0.443 nan 8.240 nan 0.000 0.446 75 I N 3.097 123.484 120.570 -0.306 0.000 2.428 75 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 75 I C 1.721 177.653 176.117 -0.309 0.000 1.040 75 I CA -0.575 60.471 61.300 -0.423 0.000 1.171 75 I CB 1.410 39.115 38.000 -0.491 0.000 1.312 75 I HN 0.795 nan 8.210 nan 0.000 0.470 76 S N 3.257 118.794 115.700 -0.271 0.000 2.372 76 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 76 S C 1.067 175.567 174.600 -0.168 0.000 1.044 76 S CA 1.340 59.428 58.200 -0.186 0.000 1.050 76 S CB -0.074 63.033 63.200 -0.155 0.000 0.901 76 S HN 0.577 nan 8.310 nan 0.000 0.447 77 S N 0.910 116.491 115.700 -0.197 0.000 2.496 77 S HA 0.514 4.984 4.470 -0.000 0.000 0.221 77 S C -0.582 173.917 174.600 -0.167 0.000 1.260 77 S CA -0.787 57.323 58.200 -0.150 0.000 1.181 77 S CB 0.707 63.838 63.200 -0.114 0.000 1.136 77 S HN 0.357 nan 8.310 nan 0.000 0.467 78 V N 4.836 124.657 119.914 -0.155 0.000 2.814 78 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 78 V C 0.490 176.536 176.094 -0.079 0.000 1.089 78 V CA 0.603 62.825 62.300 -0.129 0.000 1.212 78 V CB 0.614 32.385 31.823 -0.087 0.000 0.912 78 V HN 0.769 nan 8.190 nan 0.000 0.497 79 Q N 1.999 121.769 119.800 -0.049 0.000 2.387 79 Q HA 0.602 4.942 4.340 -0.000 0.000 0.273 79 Q C 0.969 176.974 176.000 0.008 0.000 1.089 79 Q CA -0.313 55.478 55.803 -0.020 0.000 0.824 79 Q CB 2.033 30.768 28.738 -0.006 0.000 1.367 79 Q HN 0.748 nan 8.270 nan 0.000 0.443 80 A N 1.549 124.369 122.820 -0.001 0.000 1.948 80 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 80 A C 1.741 179.340 177.584 0.026 0.000 1.177 80 A CA 2.210 54.248 52.037 0.002 0.000 0.636 80 A CB -0.628 18.360 19.000 -0.020 0.000 0.815 80 A HN 0.912 nan 8.150 nan 0.000 0.449 81 E N -0.378 119.843 120.200 0.036 0.000 2.333 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 81 E C 0.311 176.974 176.600 0.106 0.000 1.007 81 E CA 1.179 57.613 56.400 0.056 0.000 0.845 81 E CB -0.372 29.362 29.700 0.056 0.000 0.766 81 E HN 0.474 nan 8.360 nan 0.000 0.507 82 D N 0.927 121.413 120.400 0.143 0.000 2.363 82 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 82 D C 0.399 176.845 176.300 0.244 0.000 1.020 82 D CA 0.078 54.237 54.000 0.266 0.000 0.892 82 D CB -0.140 40.822 40.800 0.271 0.000 0.900 82 D HN 0.210 nan 8.370 nan 0.000 0.531 83 L N 0.888 122.188 121.223 0.129 0.000 2.628 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 83 L C -0.036 176.860 176.870 0.043 0.000 1.209 83 L CA 0.214 55.108 54.840 0.090 0.000 0.930 83 L CB -0.337 41.743 42.059 0.036 0.000 1.183 83 L HN 0.067 nan 8.230 nan 0.000 0.492 84 A N 3.509 126.339 122.820 0.016 0.000 2.361 84 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 84 A C -1.600 175.863 177.584 -0.201 0.000 1.036 84 A CA -0.286 51.665 52.037 -0.144 0.000 0.589 84 A CB 0.263 19.071 19.000 -0.320 0.000 1.418 84 A HN 0.515 nan 8.150 nan 0.000 0.539 85 V N 0.696 120.439 119.914 -0.286 0.000 2.417 85 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 85 V C -1.288 174.530 176.094 -0.460 0.000 1.024 85 V CA -0.272 61.857 62.300 -0.285 0.000 0.861 85 V CB 0.967 32.648 31.823 -0.236 0.000 0.985 85 V HN 0.667 nan 8.190 nan 0.000 0.436 86 Y N 4.002 124.227 120.300 -0.125 0.000 2.341 86 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 86 Y C -0.436 175.483 175.900 0.032 0.000 1.014 86 Y CA -0.488 57.662 58.100 0.084 0.000 1.111 86 Y CB 1.384 39.953 38.460 0.182 0.000 1.194 86 Y HN 0.537 nan 8.280 nan 0.000 0.462 87 Y N 1.740 122.329 120.300 0.481 0.000 2.446 87 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 87 Y C 0.046 176.132 175.900 0.310 0.000 0.984 87 Y CA -1.387 56.940 58.100 0.378 0.000 1.058 87 Y CB 1.391 40.023 38.460 0.288 0.000 1.220 87 Y HN 0.723 nan 8.280 nan 0.000 0.455 88 c N 1.755 120.410 118.600 0.091 0.000 2.365 88 c HA 0.860 5.430 4.570 -0.000 0.000 0.349 88 c C -0.620 173.410 174.090 -0.100 0.000 1.191 88 c CA -1.090 54.959 56.329 -0.467 0.000 2.114 88 c CB 1.104 42.947 42.510 -1.112 0.000 2.367 88 c HN 0.934 nan 8.230 nan 0.000 0.530 89 K N 2.089 122.359 120.400 -0.216 0.000 2.553 89 K HA 0.386 4.706 4.320 -0.000 0.000 0.250 89 K C -0.976 175.451 176.600 -0.288 0.000 0.953 89 K CA -0.029 56.051 56.287 -0.344 0.000 0.800 89 K CB 1.743 33.889 32.500 -0.590 0.000 1.243 89 K HN 0.986 nan 8.250 nan 0.000 0.435 90 Q N 1.387 121.033 119.800 -0.257 0.000 2.259 90 Q HA 0.302 4.642 4.340 -0.000 0.000 0.246 90 Q C -0.275 175.678 176.000 -0.078 0.000 0.920 90 Q CA -0.064 55.655 55.803 -0.139 0.000 0.895 90 Q CB 1.919 30.607 28.738 -0.082 0.000 1.220 90 Q HN 0.361 nan 8.270 nan 0.000 0.439 91 S N 1.250 116.989 115.700 0.065 0.000 2.937 91 S HA 0.127 4.597 4.470 -0.000 0.000 0.252 91 S C -0.084 174.524 174.600 0.015 0.000 1.022 91 S CA -0.460 57.776 58.200 0.059 0.000 1.079 91 S CB -0.263 63.045 63.200 0.181 0.000 1.035 91 S HN 0.699 nan 8.310 nan 0.000 0.594 92 Y N 2.594 122.886 120.300 -0.014 0.000 2.163 92 Y HA 0.216 4.766 4.550 -0.000 0.000 0.288 92 Y C 0.605 176.425 175.900 -0.135 0.000 1.136 92 Y CA 1.487 59.547 58.100 -0.067 0.000 1.147 92 Y CB 0.154 38.641 38.460 0.044 0.000 0.987 92 Y HN 0.363 nan 8.280 nan 0.000 0.509 93 N N 0.355 118.984 118.700 -0.119 0.000 2.519 93 N HA 0.367 5.107 4.740 -0.000 0.000 0.291 93 N C -1.377 174.080 175.510 -0.089 0.000 1.107 93 N CA -0.056 52.882 53.050 -0.187 0.000 0.904 93 N CB 0.785 39.182 38.487 -0.150 0.000 1.500 93 N HN 0.305 nan 8.380 nan 0.000 0.510 94 L N 0.128 121.286 121.223 -0.108 0.000 7.855 94 L HA -0.345 3.995 4.340 -0.000 0.000 0.097 94 L C -0.562 176.254 176.870 -0.090 0.000 1.202 94 L CA 0.600 55.391 54.840 -0.082 0.000 1.379 94 L CB -0.648 41.379 42.059 -0.055 0.000 2.900 94 L HN 0.597 nan 8.230 nan 0.000 1.196 95 R N -1.148 119.294 120.500 -0.096 0.000 2.651 95 R HA 0.753 5.093 4.340 -0.000 0.000 0.278 95 R C -1.416 174.784 176.300 -0.167 0.000 1.010 95 R CA -0.472 55.530 56.100 -0.163 0.000 0.896 95 R CB 2.248 32.417 30.300 -0.217 0.000 1.211 95 R HN 0.540 nan 8.270 nan 0.000 0.456 96 T N 1.803 116.214 114.554 -0.238 0.000 2.952 96 T HA 0.532 4.882 4.350 -0.000 0.000 0.305 96 T C -1.187 173.362 174.700 -0.252 0.000 1.064 96 T CA -0.617 61.392 62.100 -0.151 0.000 1.008 96 T CB 0.883 69.719 68.868 -0.054 0.000 1.078 96 T HN 0.188 nan 8.240 nan 0.000 0.459 97 F N 1.193 121.116 119.950 -0.046 0.000 2.458 97 F HA 0.670 5.197 4.527 -0.000 0.000 0.330 97 F C 1.217 177.033 175.800 0.026 0.000 1.082 97 F CA -0.373 57.607 58.000 -0.033 0.000 0.995 97 F CB 1.335 40.275 39.000 -0.100 0.000 1.170 97 F HN 0.745 nan 8.300 nan 0.000 0.478 98 G N 0.326 109.293 108.800 0.279 0.000 2.580 98 G HA2 0.381 4.341 3.960 -0.000 0.000 0.278 98 G HA3 0.381 4.341 3.960 -0.000 0.000 0.278 98 G C 0.978 176.056 174.900 0.297 0.000 1.212 98 G CA -0.318 44.908 45.100 0.209 0.000 0.939 98 G HN 0.920 nan 8.290 nan 0.000 0.513 99 G N -1.296 107.629 108.800 0.209 0.000 2.625 99 G HA2 0.443 4.403 3.960 -0.000 0.000 0.214 99 G HA3 0.443 4.403 3.960 -0.000 0.000 0.214 99 G C 1.063 176.078 174.900 0.191 0.000 1.132 99 G CA 1.007 46.229 45.100 0.204 0.000 0.782 99 G HN 1.969 nan 8.290 nan 0.000 0.538 100 G N -1.844 107.035 108.800 0.131 0.000 2.758 100 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 100 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 100 G C -0.506 174.345 174.900 -0.082 0.000 1.389 100 G CA -0.291 44.663 45.100 -0.244 0.000 0.845 100 G HN 0.647 nan 8.290 nan 0.000 0.572 101 T N 1.458 115.976 114.554 -0.061 0.000 2.847 101 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 101 T C 0.248 174.983 174.700 0.058 0.000 0.998 101 T CA -0.551 61.584 62.100 0.059 0.000 0.967 101 T CB 1.374 70.336 68.868 0.156 0.000 0.954 101 T HN 0.704 nan 8.240 nan 0.000 0.441 102 K N 4.139 124.561 120.400 0.037 0.000 2.312 102 K HA 0.407 4.727 4.320 -0.000 0.000 0.287 102 K C -0.615 176.049 176.600 0.107 0.000 1.062 102 K CA -0.514 55.802 56.287 0.048 0.000 0.934 102 K CB 0.493 33.013 32.500 0.033 0.000 1.027 102 K HN 0.515 nan 8.250 nan 0.000 0.478 103 L N 5.033 126.351 121.223 0.159 0.000 2.265 103 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 103 L C -0.847 176.102 176.870 0.131 0.000 1.033 103 L CA -0.271 54.675 54.840 0.177 0.000 0.814 103 L CB 0.792 43.043 42.059 0.320 0.000 1.203 103 L HN 0.709 nan 8.230 nan 0.000 0.423 104 E N 5.488 125.755 120.200 0.112 0.000 2.202 104 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 104 E C -1.001 175.661 176.600 0.103 0.000 0.951 104 E CA -1.014 55.456 56.400 0.117 0.000 0.813 104 E CB 2.456 32.249 29.700 0.154 0.000 1.151 104 E HN 0.411 nan 8.360 nan 0.000 0.398 105 I N 2.626 123.246 120.570 0.083 0.000 2.304 105 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 105 I C 0.397 176.542 176.117 0.046 0.000 1.018 105 I CA -0.472 60.853 61.300 0.042 0.000 1.260 105 I CB 0.382 38.376 38.000 -0.010 0.000 1.390 105 I HN 0.346 nan 8.210 nan 0.000 0.475 106 K N 7.156 127.578 120.400 0.036 0.000 2.202 106 K HA 0.566 4.886 4.320 -0.000 0.000 0.264 106 K C 0.058 176.539 176.600 -0.198 0.000 1.010 106 K CA -0.396 55.899 56.287 0.013 0.000 0.940 106 K CB 1.144 33.681 32.500 0.063 0.000 0.983 106 K HN 0.668 nan 8.250 nan 0.000 0.475 107 R N -0.656 119.573 120.500 -0.451 0.000 2.756 107 R HA 0.568 4.908 4.340 -0.000 0.000 0.273 107 R C -1.540 174.511 176.300 -0.415 0.000 1.030 107 R CA -1.125 54.699 56.100 -0.461 0.000 0.887 107 R CB 0.555 30.527 30.300 -0.546 0.000 1.274 107 R HN 0.527 nan 8.270 nan 0.000 0.461 108 A N 0.767 123.456 122.820 -0.219 0.000 2.366 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.249 108 A C -0.557 177.059 177.584 0.054 0.000 1.084 108 A CA -0.294 51.715 52.037 -0.046 0.000 0.794 108 A CB -0.040 18.951 19.000 -0.013 0.000 1.034 108 A HN 0.624 nan 8.150 nan 0.000 0.491 109 D N 0.116 120.642 120.400 0.211 0.000 2.400 109 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 109 D C 0.063 176.524 176.300 0.268 0.000 1.157 109 D CA 1.324 55.538 54.000 0.357 0.000 0.889 109 D CB 1.034 42.009 40.800 0.291 0.000 1.199 109 D HN 0.772 nan 8.370 nan 0.000 0.436 110 A N 0.489 123.513 122.820 0.340 0.000 2.488 110 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 110 A C -0.598 177.111 177.584 0.208 0.000 1.045 110 A CA -0.666 51.507 52.037 0.227 0.000 0.703 110 A CB 1.419 20.525 19.000 0.177 0.000 1.271 110 A HN 0.543 nan 8.150 nan 0.000 0.400 111 A N 3.512 126.419 122.820 0.144 0.000 2.371 111 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 111 A C -2.207 175.408 177.584 0.052 0.000 1.089 111 A CA -1.224 50.859 52.037 0.077 0.000 0.794 111 A CB -0.264 18.787 19.000 0.085 0.000 1.029 111 A HN 0.603 nan 8.150 nan 0.000 0.488 112 P HA 0.231 nan 4.420 nan 0.000 0.277 112 P C -0.590 176.746 177.300 0.059 0.000 1.240 112 P CA -0.044 63.097 63.100 0.068 0.000 0.798 112 P CB 0.894 32.513 31.700 -0.136 0.000 0.979 113 T N 1.767 116.382 114.554 0.102 0.000 2.753 113 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 113 T C 0.105 174.858 174.700 0.089 0.000 0.981 113 T CA -0.306 61.841 62.100 0.078 0.000 0.956 113 T CB 0.234 69.151 68.868 0.083 0.000 0.936 113 T HN 0.084 nan 8.240 nan 0.000 0.463 114 V N 3.652 123.595 119.914 0.048 0.000 2.481 114 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 114 V C 0.182 176.300 176.094 0.041 0.000 1.042 114 V CA -0.575 61.749 62.300 0.040 0.000 0.928 114 V CB 1.613 33.418 31.823 -0.030 0.000 0.986 114 V HN 0.908 nan 8.190 nan 0.000 0.462 115 S N 4.808 120.560 115.700 0.086 0.000 2.571 115 S HA 0.656 5.126 4.470 -0.000 0.000 0.284 115 S C -0.673 173.868 174.600 -0.098 0.000 1.128 115 S CA -0.386 57.810 58.200 -0.007 0.000 0.970 115 S CB 1.815 65.138 63.200 0.205 0.000 1.039 115 S HN 0.684 nan 8.310 nan 0.000 0.485 116 I N 2.845 123.224 120.570 -0.318 0.000 2.493 116 I HA 0.691 4.861 4.170 -0.000 0.000 0.298 116 I C -1.867 173.925 176.117 -0.542 0.000 0.998 116 I CA -1.054 60.140 61.300 -0.177 0.000 1.137 116 I CB 0.964 39.002 38.000 0.063 0.000 1.310 116 I HN 0.553 nan 8.210 nan 0.000 0.445 117 F N 6.423 126.319 119.950 -0.090 0.000 2.539 117 F HA 0.544 5.071 4.527 -0.000 0.000 0.318 117 F C -2.385 173.173 175.800 -0.402 0.000 1.135 117 F CA -2.248 55.603 58.000 -0.248 0.000 0.915 117 F CB 1.423 40.312 39.000 -0.184 0.000 1.176 117 F HN 0.235 nan 8.300 nan 0.000 0.440 118 P HA 0.257 nan 4.420 nan 0.000 0.274 118 P C -2.581 174.540 177.300 -0.298 0.000 1.237 118 P CA -1.291 61.392 63.100 -0.695 0.000 0.793 118 P CB 0.225 31.420 31.700 -0.841 0.000 0.977 119 P HA -0.004 nan 4.420 nan 0.000 0.265 119 P C -0.097 177.083 177.300 -0.200 0.000 1.187 119 P CA 0.316 63.214 63.100 -0.337 0.000 0.766 119 P CB 0.108 31.444 31.700 -0.605 0.000 0.820 120 S N 0.959 116.573 115.700 -0.144 0.000 2.579 120 S HA 0.065 4.535 4.470 -0.000 0.000 0.275 120 S C 1.481 176.040 174.600 -0.069 0.000 1.345 120 S CA 0.134 58.281 58.200 -0.087 0.000 1.031 120 S CB 0.448 63.605 63.200 -0.073 0.000 0.892 120 S HN 0.511 nan 8.310 nan 0.000 0.529 121 S N 1.224 116.902 115.700 -0.036 0.000 2.382 121 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 121 S C 1.666 176.254 174.600 -0.020 0.000 1.027 121 S CA 1.000 59.191 58.200 -0.016 0.000 0.991 121 S CB -0.779 62.421 63.200 -0.001 0.000 0.823 121 S HN 0.887 nan 8.310 nan 0.000 0.469 122 E N 1.752 121.936 120.200 -0.026 0.000 2.150 122 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 122 E C 2.171 178.751 176.600 -0.034 0.000 0.985 122 E CA 1.197 57.582 56.400 -0.025 0.000 0.814 122 E CB -0.636 29.049 29.700 -0.024 0.000 0.752 122 E HN 0.806 nan 8.360 nan 0.000 0.466 123 Q N 0.778 120.547 119.800 -0.051 0.000 2.230 123 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 123 Q C 2.370 178.335 176.000 -0.058 0.000 0.963 123 Q CA 0.530 56.295 55.803 -0.063 0.000 0.866 123 Q CB 0.034 28.716 28.738 -0.093 0.000 0.931 123 Q HN 0.313 nan 8.270 nan 0.000 0.452 124 L N 0.363 121.554 121.223 -0.052 0.000 2.027 124 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 124 L C 2.755 179.623 176.870 -0.003 0.000 1.074 124 L CA 1.712 56.537 54.840 -0.025 0.000 0.745 124 L CB -0.745 41.315 42.059 0.002 0.000 0.898 124 L HN 0.422 nan 8.230 nan 0.000 0.433 125 T N -3.313 111.239 114.554 -0.004 0.000 2.849 125 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 125 T C 1.779 176.477 174.700 -0.003 0.000 1.066 125 T CA 1.327 63.428 62.100 0.001 0.000 1.130 125 T CB -0.504 68.364 68.868 -0.000 0.000 0.864 125 T HN 0.426 nan 8.240 nan 0.000 0.481 126 S N 0.240 115.933 115.700 -0.011 0.000 2.593 126 S HA 0.449 4.919 4.470 -0.000 0.000 0.217 126 S C 1.838 176.431 174.600 -0.012 0.000 0.966 126 S CA 0.291 58.484 58.200 -0.013 0.000 0.914 126 S CB -0.522 62.666 63.200 -0.020 0.000 0.776 126 S HN 1.308 nan 8.310 nan 0.000 0.523 127 G N -0.181 108.614 108.800 -0.008 0.000 2.157 127 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 127 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 127 G C 0.260 175.152 174.900 -0.012 0.000 0.982 127 G CA -0.310 44.788 45.100 -0.003 0.000 0.650 127 G HN 1.117 nan 8.290 nan 0.000 0.527 128 G N -0.894 107.886 108.800 -0.032 0.000 2.454 128 G HA2 0.866 4.826 3.960 -0.000 0.000 0.329 128 G HA3 0.866 4.826 3.960 -0.000 0.000 0.329 128 G C -0.358 174.482 174.900 -0.100 0.000 1.177 128 G CA -0.102 44.964 45.100 -0.056 0.000 0.951 128 G HN 1.661 nan 8.290 nan 0.000 0.485 129 A N 0.775 123.511 122.820 -0.139 0.000 2.679 129 A HA 0.673 4.993 4.320 -0.000 0.000 0.288 129 A C -0.329 177.079 177.584 -0.294 0.000 1.160 129 A CA -0.437 51.434 52.037 -0.277 0.000 0.763 129 A CB 0.973 19.795 19.000 -0.298 0.000 1.270 129 A HN 0.649 nan 8.150 nan 0.000 0.417 130 S N 1.058 116.587 115.700 -0.285 0.000 2.433 130 S HA 0.535 5.005 4.470 -0.000 0.000 0.310 130 S C -0.100 174.334 174.600 -0.276 0.000 1.097 130 S CA -0.447 57.601 58.200 -0.253 0.000 1.103 130 S CB 1.355 64.448 63.200 -0.179 0.000 0.992 130 S HN 0.604 nan 8.310 nan 0.000 0.469 131 V N 4.448 124.184 119.914 -0.297 0.000 2.370 131 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 131 V C -0.019 176.048 176.094 -0.045 0.000 1.029 131 V CA -0.620 61.578 62.300 -0.170 0.000 0.870 131 V CB 1.188 32.902 31.823 -0.182 0.000 0.984 131 V HN 0.630 nan 8.190 nan 0.000 0.451 132 V N 4.002 123.951 119.914 0.059 0.000 2.547 132 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 132 V C -0.147 176.021 176.094 0.123 0.000 1.040 132 V CA -0.441 61.863 62.300 0.008 0.000 0.913 132 V CB 1.842 33.483 31.823 -0.303 0.000 0.992 132 V HN 1.008 nan 8.190 nan 0.000 0.449 133 c N 5.847 124.461 118.600 0.023 0.000 2.446 133 c HA 0.719 5.289 4.570 -0.000 0.000 0.329 133 c C -1.026 172.993 174.090 -0.118 0.000 1.166 133 c CA -0.691 55.613 56.329 -0.040 0.000 1.341 133 c CB 0.018 42.438 42.510 -0.150 0.000 1.970 133 c HN 0.665 nan 8.230 nan 0.000 0.452 134 F N 5.735 125.794 119.950 0.181 0.000 2.420 134 F HA 0.689 5.216 4.527 -0.000 0.000 0.342 134 F C -0.057 175.787 175.800 0.073 0.000 1.113 134 F CA -1.005 57.072 58.000 0.127 0.000 1.059 134 F CB 1.403 40.510 39.000 0.179 0.000 1.128 134 F HN 0.263 nan 8.300 nan 0.000 0.475 135 L N 4.943 126.330 121.223 0.274 0.000 2.337 135 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 135 L C -0.515 176.564 176.870 0.348 0.000 1.018 135 L CA -0.378 54.566 54.840 0.173 0.000 0.876 135 L CB 0.321 42.364 42.059 -0.027 0.000 1.236 135 L HN 0.433 nan 8.230 nan 0.000 0.436 136 N N 1.939 120.808 118.700 0.282 0.000 2.466 136 N HA 0.328 5.068 4.740 -0.000 0.000 0.294 136 N C -0.188 175.456 175.510 0.224 0.000 1.129 136 N CA -0.780 52.409 53.050 0.232 0.000 0.931 136 N CB 1.083 39.631 38.487 0.102 0.000 1.193 136 N HN 0.372 nan 8.380 nan 0.000 0.500 137 N N -0.279 118.478 118.700 0.095 0.000 2.667 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.263 137 N C -1.221 174.350 175.510 0.103 0.000 1.038 137 N CA 0.678 53.745 53.050 0.027 0.000 0.749 137 N CB -1.538 36.967 38.487 0.030 0.000 0.892 137 N HN 0.469 nan 8.380 nan 0.000 0.546 138 F N -1.973 118.029 119.950 0.086 0.000 2.594 138 F HA 0.872 5.399 4.527 -0.000 0.000 0.335 138 F C -0.310 175.639 175.800 0.248 0.000 1.058 138 F CA -1.522 56.487 58.000 0.016 0.000 0.981 138 F CB 1.368 40.201 39.000 -0.279 0.000 1.289 138 F HN 0.025 nan 8.300 nan 0.000 0.490 139 Y N 1.567 122.067 120.300 0.333 0.000 2.474 139 Y HA 0.453 5.003 4.550 -0.000 0.000 0.326 139 Y C -3.018 173.209 175.900 0.544 0.000 1.160 139 Y CA -2.213 56.132 58.100 0.408 0.000 1.056 139 Y CB 2.179 40.779 38.460 0.233 0.000 1.330 139 Y HN 0.538 nan 8.280 nan 0.000 0.447 140 P HA 0.087 nan 4.420 nan 0.000 0.277 140 P C -0.147 177.111 177.300 -0.069 0.000 1.276 140 P CA -0.001 62.693 63.100 -0.678 0.000 0.788 140 P CB 1.006 32.388 31.700 -0.530 0.000 1.114 141 K N -0.494 119.619 120.400 -0.480 0.000 2.147 141 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 141 K C 0.077 176.717 176.600 0.066 0.000 1.049 141 K CA 1.094 57.075 56.287 -0.511 0.000 0.936 141 K CB -0.704 31.061 32.500 -1.225 0.000 0.722 141 K HN 0.321 nan 8.250 nan 0.000 0.446 142 D N 1.706 122.086 120.400 -0.032 0.000 2.450 142 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 142 D C -0.177 176.230 176.300 0.179 0.000 1.162 142 D CA 0.648 54.660 54.000 0.021 0.000 0.879 142 D CB 0.996 41.751 40.800 -0.076 0.000 1.163 142 D HN 0.264 nan 8.370 nan 0.000 0.472 143 I N 1.549 122.252 120.570 0.222 0.000 2.984 143 I HA 0.195 4.365 4.170 -0.000 0.000 0.303 143 I C -1.722 174.471 176.117 0.127 0.000 1.381 143 I CA -0.750 60.625 61.300 0.124 0.000 0.988 143 I CB 2.283 40.188 38.000 -0.158 0.000 1.307 143 I HN 0.160 nan 8.210 nan 0.000 0.460 144 N N 4.072 122.786 118.700 0.024 0.000 2.225 144 N HA 0.627 5.367 4.740 -0.000 0.000 0.298 144 N C -1.618 173.860 175.510 -0.054 0.000 1.076 144 N CA -0.363 52.700 53.050 0.021 0.000 0.792 144 N CB 2.903 41.403 38.487 0.020 0.000 1.498 144 N HN 0.216 nan 8.380 nan 0.000 0.474 145 V N 1.257 121.135 119.914 -0.059 0.000 2.656 145 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 145 V C -0.153 175.880 176.094 -0.102 0.000 1.051 145 V CA -0.730 61.485 62.300 -0.142 0.000 0.893 145 V CB 2.407 34.112 31.823 -0.195 0.000 0.999 145 V HN 0.522 nan 8.190 nan 0.000 0.426 146 K N 3.044 123.344 120.400 -0.166 0.000 2.397 146 K HA 0.461 4.781 4.320 -0.000 0.000 0.253 146 K C -1.936 174.581 176.600 -0.137 0.000 0.932 146 K CA -0.564 55.681 56.287 -0.070 0.000 0.795 146 K CB 1.670 34.145 32.500 -0.042 0.000 1.159 146 K HN 0.639 nan 8.250 nan 0.000 0.424 147 W N 3.421 124.717 121.300 -0.007 0.000 2.433 147 W HA 0.392 5.052 4.660 -0.000 0.000 0.315 147 W C -0.178 176.331 176.519 -0.018 0.000 1.087 147 W CA -0.524 56.822 57.345 0.003 0.000 1.205 147 W CB 1.425 30.898 29.460 0.022 0.000 1.288 147 W HN 0.229 nan 8.180 nan 0.000 0.504 148 K N 4.508 125.038 120.400 0.216 0.000 2.463 148 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 148 K C -0.951 175.650 176.600 0.001 0.000 0.942 148 K CA -0.717 55.611 56.287 0.067 0.000 0.814 148 K CB 1.761 34.257 32.500 -0.006 0.000 1.122 148 K HN 0.359 nan 8.250 nan 0.000 0.425 149 I N 3.331 123.836 120.570 -0.109 0.000 2.328 149 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 149 I C -0.302 175.597 176.117 -0.364 0.000 1.012 149 I CA -0.277 60.815 61.300 -0.346 0.000 1.195 149 I CB 1.033 38.786 38.000 -0.411 0.000 1.350 149 I HN 0.690 nan 8.210 nan 0.000 0.464 150 D N 5.503 125.694 120.400 -0.349 0.000 2.772 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 150 D C 1.127 177.337 176.300 -0.151 0.000 1.143 150 D CA 1.468 55.332 54.000 -0.227 0.000 0.700 150 D CB -0.834 39.856 40.800 -0.183 0.000 1.076 150 D HN 1.138 nan 8.370 nan 0.000 0.430 151 G N -1.353 107.367 108.800 -0.132 0.000 2.179 151 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G C 0.339 175.195 174.900 -0.074 0.000 0.977 151 G CA 0.528 45.576 45.100 -0.087 0.000 0.641 151 G HN 0.553 nan 8.290 nan 0.000 0.533 152 S N 0.375 116.018 115.700 -0.095 0.000 2.451 152 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 152 S C 0.021 174.592 174.600 -0.048 0.000 1.116 152 S CA -0.495 57.662 58.200 -0.072 0.000 1.093 152 S CB 2.009 65.154 63.200 -0.092 0.000 1.017 152 S HN 0.493 nan 8.310 nan 0.000 0.482 153 E N 1.943 122.134 120.200 -0.016 0.000 2.417 153 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 153 E C -0.075 176.541 176.600 0.027 0.000 1.000 153 E CA -0.199 56.212 56.400 0.020 0.000 0.919 153 E CB 0.467 30.179 29.700 0.021 0.000 0.955 153 E HN 0.333 nan 8.360 nan 0.000 0.455 154 R N 3.264 123.808 120.500 0.073 0.000 2.338 154 R HA 0.145 4.485 4.340 -0.000 0.000 0.317 154 R C -0.386 175.964 176.300 0.084 0.000 0.968 154 R CA 0.005 56.140 56.100 0.058 0.000 0.849 154 R CB 0.943 31.278 30.300 0.059 0.000 1.128 154 R HN 0.600 nan 8.270 nan 0.000 0.448 155 Q N 2.663 122.492 119.800 0.048 0.000 2.110 155 Q HA 0.337 4.677 4.340 -0.000 0.000 0.232 155 Q C -0.794 175.224 176.000 0.029 0.000 0.810 155 Q CA -0.318 55.518 55.803 0.054 0.000 1.083 155 Q CB 0.844 29.611 28.738 0.049 0.000 1.193 155 Q HN 0.519 nan 8.270 nan 0.000 0.471 156 N N -0.060 118.643 118.700 0.005 0.000 2.296 156 N HA 0.344 5.084 4.740 -0.000 0.000 0.294 156 N C 0.181 175.667 175.510 -0.041 0.000 1.033 156 N CA 0.118 53.163 53.050 -0.008 0.000 0.839 156 N CB 1.959 40.444 38.487 -0.002 0.000 1.395 156 N HN 0.259 nan 8.380 nan 0.000 0.479 157 G N 0.146 108.922 108.800 -0.040 0.000 2.137 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G C -0.441 174.390 174.900 -0.114 0.000 1.002 157 G CA -0.062 44.995 45.100 -0.071 0.000 0.702 157 G HN 0.426 nan 8.290 nan 0.000 0.515 158 V N 1.180 121.048 119.914 -0.078 0.000 2.398 158 V HA 0.697 4.817 4.120 -0.000 0.000 0.286 158 V C 0.469 176.564 176.094 0.001 0.000 1.026 158 V CA -0.564 61.694 62.300 -0.070 0.000 0.868 158 V CB 1.689 33.522 31.823 0.017 0.000 0.982 158 V HN 0.304 nan 8.190 nan 0.000 0.443 159 L N 5.514 126.737 121.223 0.001 0.000 2.376 159 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 159 L C -0.509 176.377 176.870 0.025 0.000 0.987 159 L CA -0.514 54.339 54.840 0.022 0.000 0.828 159 L CB 1.921 43.984 42.059 0.008 0.000 1.249 159 L HN 0.568 nan 8.230 nan 0.000 0.409 160 N N 1.476 120.183 118.700 0.011 0.000 2.430 160 N HA 0.502 5.242 4.740 -0.000 0.000 0.298 160 N C -0.919 174.548 175.510 -0.071 0.000 1.130 160 N CA -0.410 52.581 53.050 -0.099 0.000 0.894 160 N CB 2.311 40.635 38.487 -0.272 0.000 1.209 160 N HN 0.413 nan 8.380 nan 0.000 0.503 161 S N 0.680 116.301 115.700 -0.133 0.000 2.575 161 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 161 S C -1.664 172.937 174.600 0.000 0.000 1.139 161 S CA -0.751 57.468 58.200 0.032 0.000 0.954 161 S CB 0.659 63.905 63.200 0.077 0.000 1.054 161 S HN 0.399 nan 8.310 nan 0.000 0.483 162 W N 3.905 125.287 121.300 0.137 0.000 2.520 162 W HA 0.346 5.006 4.660 -0.000 0.000 0.323 162 W C 0.698 177.301 176.519 0.139 0.000 1.062 162 W CA -0.568 56.874 57.345 0.162 0.000 1.215 162 W CB 1.805 31.354 29.460 0.148 0.000 1.340 162 W HN 0.794 nan 8.180 nan 0.000 0.516 163 T N -0.595 114.168 114.554 0.349 0.000 2.847 163 T HA 0.229 4.579 4.350 -0.000 0.000 0.279 163 T C 0.059 174.910 174.700 0.252 0.000 0.984 163 T CA -0.607 61.623 62.100 0.216 0.000 0.988 163 T CB 1.500 70.434 68.868 0.111 0.000 1.040 163 T HN 0.157 nan 8.240 nan 0.000 0.528 164 D N 0.230 120.713 120.400 0.138 0.000 2.433 164 D HA 0.198 4.838 4.640 -0.000 0.000 0.255 164 D C 0.437 176.698 176.300 -0.066 0.000 1.226 164 D CA -0.454 53.609 54.000 0.106 0.000 1.015 164 D CB 0.313 41.147 40.800 0.056 0.000 1.091 164 D HN 0.560 nan 8.370 nan 0.000 0.527 165 Q N 0.476 120.143 119.800 -0.222 0.000 2.300 165 Q HA 0.035 4.375 4.340 -0.000 0.000 0.280 165 Q C -0.494 175.365 176.000 -0.235 0.000 1.033 165 Q CA 0.266 55.796 55.803 -0.455 0.000 0.903 165 Q CB 0.388 28.895 28.738 -0.384 0.000 1.195 165 Q HN 0.300 nan 8.270 nan 0.000 0.386 166 D N 0.610 120.868 120.400 -0.237 0.000 2.493 166 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 166 D C 0.866 177.101 176.300 -0.109 0.000 1.142 166 D CA 0.343 54.260 54.000 -0.139 0.000 0.872 166 D CB 0.804 41.528 40.800 -0.128 0.000 1.173 166 D HN 0.510 nan 8.370 nan 0.000 0.467 167 S N 2.622 118.278 115.700 -0.074 0.000 2.474 167 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 167 S C 1.587 176.156 174.600 -0.051 0.000 0.997 167 S CA 0.619 58.787 58.200 -0.054 0.000 0.949 167 S CB 0.026 63.203 63.200 -0.037 0.000 0.766 167 S HN 0.392 nan 8.310 nan 0.000 0.517 168 K N 2.090 122.456 120.400 -0.057 0.000 2.108 168 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 168 K C 1.135 177.699 176.600 -0.059 0.000 1.036 168 K CA 1.434 57.691 56.287 -0.050 0.000 0.965 168 K CB -0.074 32.400 32.500 -0.044 0.000 0.804 168 K HN 0.539 nan 8.250 nan 0.000 0.454 169 D N -1.651 118.705 120.400 -0.074 0.000 2.431 169 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 169 D C -0.461 175.768 176.300 -0.118 0.000 1.130 169 D CA 0.061 54.011 54.000 -0.082 0.000 0.834 169 D CB 0.389 41.151 40.800 -0.064 0.000 0.985 169 D HN 0.007 nan 8.370 nan 0.000 0.504 170 S N -0.824 114.794 115.700 -0.138 0.000 3.380 170 S HA -0.204 4.266 4.470 -0.000 0.000 0.300 170 S C 0.704 175.165 174.600 -0.232 0.000 1.255 170 S CA 1.164 59.251 58.200 -0.187 0.000 0.963 170 S CB -2.598 60.500 63.200 -0.170 0.000 1.106 170 S HN 0.851 nan 8.310 nan 0.000 0.629 171 T N -1.372 113.062 114.554 -0.199 0.000 2.849 171 T HA 0.707 5.057 4.350 -0.000 0.000 0.276 171 T C -0.118 174.343 174.700 -0.399 0.000 0.971 171 T CA -0.521 61.487 62.100 -0.154 0.000 0.949 171 T CB 0.770 69.591 68.868 -0.077 0.000 1.093 171 T HN 0.183 nan 8.240 nan 0.000 0.545 172 Y N -0.922 119.160 120.300 -0.362 0.000 2.587 172 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 172 Y C 0.487 175.958 175.900 -0.715 0.000 1.065 172 Y CA -0.833 56.972 58.100 -0.492 0.000 1.126 172 Y CB 2.547 40.666 38.460 -0.568 0.000 1.279 172 Y HN 0.760 nan 8.280 nan 0.000 0.489 173 S N 1.985 117.628 115.700 -0.095 0.000 2.546 173 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 173 S C -1.400 173.380 174.600 0.300 0.000 1.121 173 S CA -0.862 57.416 58.200 0.129 0.000 0.887 173 S CB 1.844 65.082 63.200 0.063 0.000 1.094 173 S HN 0.623 nan 8.310 nan 0.000 0.474 174 M N 2.162 121.972 119.600 0.350 0.000 2.446 174 M HA 0.541 5.021 4.480 -0.000 0.000 0.294 174 M C -1.250 175.101 176.300 0.085 0.000 1.158 174 M CA -0.357 54.964 55.300 0.034 0.000 0.899 174 M CB 2.099 34.525 32.600 -0.291 0.000 1.687 174 M HN 0.641 nan 8.290 nan 0.000 0.455 175 S N 1.764 117.485 115.700 0.034 0.000 2.475 175 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 175 S C -1.156 173.451 174.600 0.013 0.000 1.119 175 S CA -0.397 57.894 58.200 0.153 0.000 1.085 175 S CB 1.493 64.834 63.200 0.234 0.000 1.028 175 S HN 0.679 nan 8.310 nan 0.000 0.489 176 S N 3.045 118.781 115.700 0.060 0.000 2.707 176 S HA 0.595 5.065 4.470 -0.000 0.000 0.303 176 S C -1.128 173.639 174.600 0.279 0.000 1.132 176 S CA -0.461 57.841 58.200 0.170 0.000 1.046 176 S CB 0.949 64.282 63.200 0.221 0.000 1.004 176 S HN 0.737 nan 8.310 nan 0.000 0.483 177 T N 5.241 119.871 114.554 0.126 0.000 2.791 177 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 177 T C -0.862 173.704 174.700 -0.223 0.000 0.999 177 T CA -0.404 61.681 62.100 -0.026 0.000 0.952 177 T CB 0.977 69.811 68.868 -0.057 0.000 0.938 177 T HN 0.507 nan 8.240 nan 0.000 0.444 178 L N 4.392 125.292 121.223 -0.539 0.000 2.255 178 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 178 L C -0.136 176.488 176.870 -0.410 0.000 1.046 178 L CA 0.163 54.573 54.840 -0.716 0.000 0.816 178 L CB 0.685 41.925 42.059 -1.364 0.000 1.197 178 L HN 0.540 nan 8.230 nan 0.000 0.427 179 T N 6.351 120.746 114.554 -0.266 0.000 2.749 179 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 179 T C -0.445 174.175 174.700 -0.133 0.000 0.970 179 T CA -0.238 61.753 62.100 -0.181 0.000 0.980 179 T CB 0.761 69.555 68.868 -0.124 0.000 0.924 179 T HN 0.283 nan 8.240 nan 0.000 0.456 180 L N 2.629 123.783 121.223 -0.114 0.000 2.257 180 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 180 L C 0.807 177.666 176.870 -0.018 0.000 1.033 180 L CA -0.796 54.022 54.840 -0.036 0.000 0.835 180 L CB 1.813 43.891 42.059 0.032 0.000 1.398 180 L HN 0.723 nan 8.230 nan 0.000 0.429 181 T N -3.140 111.432 114.554 0.029 0.000 2.918 181 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 181 T C 0.961 175.706 174.700 0.076 0.000 1.001 181 T CA -0.546 61.572 62.100 0.031 0.000 1.041 181 T CB 1.043 69.930 68.868 0.032 0.000 1.028 181 T HN 0.579 nan 8.240 nan 0.000 0.511 182 K N 0.584 121.021 120.400 0.063 0.000 2.074 182 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 182 K C 1.442 178.127 176.600 0.141 0.000 1.048 182 K CA 2.083 58.438 56.287 0.114 0.000 0.926 182 K CB -0.248 32.294 32.500 0.071 0.000 0.713 182 K HN 0.658 nan 8.250 nan 0.000 0.444 183 D N 0.263 120.712 120.400 0.083 0.000 2.097 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 183 D C 1.824 178.162 176.300 0.063 0.000 0.989 183 D CA 1.100 55.133 54.000 0.056 0.000 0.827 183 D CB -0.195 40.623 40.800 0.030 0.000 0.966 183 D HN 0.415 nan 8.370 nan 0.000 0.456 184 E N -0.228 120.026 120.200 0.090 0.000 2.085 184 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 184 E C 2.137 178.863 176.600 0.209 0.000 0.994 184 E CA 0.764 57.236 56.400 0.120 0.000 0.801 184 E CB -0.193 29.581 29.700 0.123 0.000 0.743 184 E HN 0.278 nan 8.360 nan 0.000 0.453 185 Y N 1.445 121.809 120.300 0.106 0.000 2.274 185 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 185 Y C 1.488 177.516 175.900 0.214 0.000 1.145 185 Y CA 1.839 60.036 58.100 0.161 0.000 1.203 185 Y CB 0.067 38.542 38.460 0.024 0.000 0.984 185 Y HN 0.083 nan 8.280 nan 0.000 0.533 186 E N -0.545 119.628 120.200 -0.044 0.000 2.442 186 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 186 E C 1.766 178.277 176.600 -0.149 0.000 1.030 186 E CA -0.055 56.253 56.400 -0.153 0.000 0.869 186 E CB 0.044 29.715 29.700 -0.048 0.000 0.857 186 E HN 0.423 nan 8.360 nan 0.000 0.505 187 R N 0.535 120.929 120.500 -0.176 0.000 2.323 187 R HA 0.038 4.378 4.340 -0.000 0.000 0.198 187 R C 0.211 176.103 176.300 -0.680 0.000 0.988 187 R CA 0.579 56.453 56.100 -0.377 0.000 1.041 187 R CB 0.113 30.162 30.300 -0.419 0.000 0.926 187 R HN 0.175 nan 8.270 nan 0.000 0.476 188 H N -2.308 116.702 119.070 -0.100 0.000 2.977 188 H HA 0.172 4.728 4.556 -0.000 0.000 0.350 188 H C -0.151 175.036 175.328 -0.235 0.000 1.238 188 H CA -0.728 55.209 56.048 -0.185 0.000 1.124 188 H CB 1.612 31.219 29.762 -0.258 0.000 1.866 188 H HN -0.096 nan 8.280 nan 0.000 0.550 189 N N -0.572 118.030 118.700 -0.164 0.000 2.430 189 N HA -0.041 4.699 4.740 -0.000 0.000 0.235 189 N C -0.214 175.127 175.510 -0.282 0.000 1.108 189 N CA 0.176 53.129 53.050 -0.162 0.000 0.834 189 N CB 0.855 39.287 38.487 -0.091 0.000 1.430 189 N HN 0.267 nan 8.380 nan 0.000 0.463 190 S N 0.314 115.772 115.700 -0.403 0.000 2.430 190 S HA 0.305 4.775 4.470 -0.000 0.000 0.289 190 S C -1.512 172.680 174.600 -0.680 0.000 1.143 190 S CA -0.392 57.562 58.200 -0.410 0.000 1.067 190 S CB -0.018 63.030 63.200 -0.254 0.000 0.964 190 S HN 0.201 nan 8.310 nan 0.000 0.485 191 Y N 3.054 123.114 120.300 -0.401 0.000 2.326 191 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 191 Y C 0.553 176.326 175.900 -0.212 0.000 0.962 191 Y CA -0.594 57.302 58.100 -0.340 0.000 1.167 191 Y CB 2.032 40.104 38.460 -0.646 0.000 1.148 191 Y HN 0.480 nan 8.280 nan 0.000 0.463 192 T N 2.624 117.231 114.554 0.088 0.000 2.876 192 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 192 T C -1.252 173.405 174.700 -0.072 0.000 1.014 192 T CA -0.568 61.541 62.100 0.015 0.000 0.986 192 T CB 1.333 70.174 68.868 -0.045 0.000 1.021 192 T HN 0.688 nan 8.240 nan 0.000 0.458 193 c N 3.571 122.019 118.600 -0.253 0.000 2.319 193 c HA 0.592 5.162 4.570 -0.000 0.000 0.323 193 c C -0.416 173.461 174.090 -0.355 0.000 1.277 193 c CA -0.435 55.535 56.329 -0.599 0.000 1.517 193 c CB -0.493 41.593 42.510 -0.706 0.000 2.206 193 c HN 0.923 nan 8.230 nan 0.000 0.486 194 E N 3.794 123.789 120.200 -0.342 0.000 2.165 194 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 194 E C -0.699 175.781 176.600 -0.200 0.000 0.889 194 E CA -0.233 56.043 56.400 -0.207 0.000 0.756 194 E CB 1.903 31.519 29.700 -0.139 0.000 1.131 194 E HN 0.829 nan 8.360 nan 0.000 0.411 195 A N 2.756 125.480 122.820 -0.160 0.000 2.304 195 A HA 0.587 4.907 4.320 -0.000 0.000 0.323 195 A C -0.371 177.160 177.584 -0.090 0.000 1.195 195 A CA -0.494 51.455 52.037 -0.147 0.000 0.826 195 A CB 1.225 20.124 19.000 -0.169 0.000 1.184 195 A HN 0.465 nan 8.150 nan 0.000 0.496 196 T N 3.043 117.557 114.554 -0.068 0.000 2.815 196 T HA 0.489 4.839 4.350 -0.000 0.000 0.289 196 T C -0.816 173.896 174.700 0.020 0.000 1.000 196 T CA -0.152 61.934 62.100 -0.023 0.000 0.958 196 T CB 0.310 69.162 68.868 -0.027 0.000 0.944 196 T HN 0.717 nan 8.240 nan 0.000 0.442 197 H N 2.251 121.273 119.070 -0.080 0.000 2.851 197 H HA 0.267 4.823 4.556 -0.000 0.000 0.372 197 H C 0.847 176.164 175.328 -0.018 0.000 1.158 197 H CA -0.806 55.201 56.048 -0.068 0.000 1.159 197 H CB 1.866 31.570 29.762 -0.096 0.000 1.757 197 H HN 0.631 nan 8.280 nan 0.000 0.546 198 K N 0.576 120.680 120.400 -0.493 0.000 2.362 198 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 198 K C 1.051 177.597 176.600 -0.090 0.000 1.045 198 K CA 2.010 58.139 56.287 -0.263 0.000 0.936 198 K CB -0.217 32.107 32.500 -0.294 0.000 0.747 198 K HN 0.470 nan 8.250 nan 0.000 0.467 199 T N -2.381 112.203 114.554 0.051 0.000 3.163 199 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 199 T C 0.468 175.230 174.700 0.103 0.000 1.156 199 T CA 0.103 62.302 62.100 0.165 0.000 1.072 199 T CB 0.003 69.072 68.868 0.334 0.000 0.937 199 T HN 0.207 nan 8.240 nan 0.000 0.528 200 S N -0.107 115.632 115.700 0.065 0.000 2.578 200 S HA 0.388 4.858 4.470 -0.000 0.000 0.285 200 S C 0.808 175.419 174.600 0.018 0.000 1.126 200 S CA -0.083 58.142 58.200 0.041 0.000 0.878 200 S CB 1.174 64.402 63.200 0.047 0.000 1.091 200 S HN 0.349 nan 8.310 nan 0.000 0.450 201 T N 0.548 115.108 114.554 0.010 0.000 3.023 201 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 201 T C 0.672 175.372 174.700 -0.001 0.000 1.093 201 T CA 0.415 62.516 62.100 0.000 0.000 1.129 201 T CB -0.181 68.687 68.868 -0.000 0.000 0.899 201 T HN 0.387 nan 8.240 nan 0.000 0.491 202 S N 3.494 119.196 115.700 0.003 0.000 2.452 202 S HA 0.466 4.936 4.470 -0.000 0.000 0.284 202 S C -2.449 172.148 174.600 -0.005 0.000 1.171 202 S CA -1.048 57.151 58.200 -0.002 0.000 1.064 202 S CB 1.003 64.204 63.200 -0.000 0.000 0.967 202 S HN 0.280 nan 8.310 nan 0.000 0.484 203 P HA 0.227 nan 4.420 nan 0.000 0.271 203 P C -0.676 176.605 177.300 -0.031 0.000 1.218 203 P CA -0.266 62.817 63.100 -0.027 0.000 0.780 203 P CB 0.401 32.078 31.700 -0.039 0.000 0.901 204 I N 2.191 122.736 120.570 -0.042 0.000 2.312 204 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 204 I C -0.190 175.888 176.117 -0.066 0.000 1.031 204 I CA -0.564 60.711 61.300 -0.043 0.000 1.293 204 I CB 0.880 38.856 38.000 -0.041 0.000 1.403 204 I HN -0.031 nan 8.210 nan 0.000 0.484 205 V N 7.252 127.133 119.914 -0.055 0.000 2.513 205 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 205 V C -0.003 176.057 176.094 -0.056 0.000 1.035 205 V CA -0.743 61.517 62.300 -0.067 0.000 0.889 205 V CB 1.820 33.611 31.823 -0.054 0.000 0.988 205 V HN 0.567 nan 8.190 nan 0.000 0.440 206 K N 2.733 123.092 120.400 -0.068 0.000 2.501 206 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 206 K C -0.800 175.798 176.600 -0.004 0.000 0.934 206 K CA -0.393 55.871 56.287 -0.038 0.000 0.797 206 K CB 2.427 34.894 32.500 -0.055 0.000 1.270 206 K HN 0.976 nan 8.250 nan 0.000 0.431 207 S N 0.687 116.422 115.700 0.057 0.000 2.661 207 S HA 0.827 5.297 4.470 -0.000 0.000 0.268 207 S C -1.089 173.649 174.600 0.229 0.000 1.162 207 S CA -0.928 57.337 58.200 0.108 0.000 0.817 207 S CB 1.404 64.600 63.200 -0.006 0.000 1.141 207 S HN 0.556 nan 8.310 nan 0.000 0.477 208 F N -1.291 118.719 119.950 0.100 0.000 2.831 208 F HA 0.790 5.317 4.527 -0.000 0.000 0.318 208 F C -1.789 174.102 175.800 0.151 0.000 1.174 208 F CA -1.001 57.060 58.000 0.101 0.000 0.918 208 F CB 0.719 39.778 39.000 0.098 0.000 1.364 208 F HN 0.603 nan 8.300 nan 0.000 0.475 209 N N 0.664 119.522 118.700 0.264 0.000 2.238 209 N HA 0.401 5.141 4.740 -0.000 0.000 0.302 209 N C 0.204 175.928 175.510 0.356 0.000 1.072 209 N CA -0.770 52.368 53.050 0.146 0.000 0.792 209 N CB 2.741 41.274 38.487 0.076 0.000 1.425 209 N HN 0.681 nan 8.380 nan 0.000 0.478 210 R N 0.548 121.214 120.500 0.276 0.000 2.133 210 R HA -0.207 4.133 4.340 -0.000 0.000 0.245 210 R C 0.389 176.811 176.300 0.203 0.000 1.137 210 R CA 1.962 58.223 56.100 0.269 0.000 0.947 210 R CB -0.325 29.998 30.300 0.038 0.000 0.865 210 R HN 0.692 nan 8.270 nan 0.000 0.437 211 N N 0.000 118.776 118.700 0.126 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.106 53.050 0.094 0.000 0.885 211 N CB 0.000 38.519 38.487 0.054 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667