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 1z3g_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVS YMNWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPAH FRGSGSGTSY SLTISGMEAE DAATYYcQQW SSNPPTFGSG DATA SEQUENCE TKLEINRADT APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 I N 3.604 124.170 120.570 -0.007 0.000 2.598 2 I HA 0.069 4.238 4.170 -0.001 0.000 0.284 2 I C 0.123 176.226 176.117 -0.023 0.000 1.140 2 I CA 0.051 61.342 61.300 -0.015 0.000 1.420 2 I CB 0.616 38.599 38.000 -0.027 0.000 1.387 2 I HN -0.067 nan 8.210 nan 0.000 0.553 3 V N 8.046 127.952 119.914 -0.013 0.000 2.347 3 V HA 0.344 4.464 4.120 -0.001 0.000 0.280 3 V C 0.145 176.234 176.094 -0.009 0.000 1.021 3 V CA -0.588 61.707 62.300 -0.007 0.000 0.847 3 V CB 1.302 33.128 31.823 0.005 0.000 0.990 3 V HN 0.454 nan 8.190 nan 0.000 0.444 4 L N 4.742 125.954 121.223 -0.017 0.000 2.272 4 L HA 0.581 4.921 4.340 -0.001 0.000 0.289 4 L C 0.188 177.066 176.870 0.013 0.000 1.032 4 L CA -0.076 54.751 54.840 -0.023 0.000 0.810 4 L CB 1.517 43.530 42.059 -0.077 0.000 1.205 4 L HN 0.584 nan 8.230 nan 0.000 0.422 5 T N 2.468 117.038 114.554 0.026 0.000 2.823 5 T HA 0.443 4.793 4.350 -0.001 0.000 0.279 5 T C -0.415 174.323 174.700 0.063 0.000 0.998 5 T CA -0.679 61.448 62.100 0.045 0.000 0.994 5 T CB 1.905 70.800 68.868 0.044 0.000 0.960 5 T HN 0.476 nan 8.240 nan 0.000 0.448 6 Q N 1.277 121.121 119.800 0.073 0.000 2.337 6 Q HA 0.665 5.005 4.340 -0.001 0.000 0.266 6 Q C -0.909 175.144 176.000 0.089 0.000 1.023 6 Q CA -0.673 55.191 55.803 0.102 0.000 0.829 6 Q CB 2.121 30.928 28.738 0.115 0.000 1.306 6 Q HN 0.532 nan 8.270 nan 0.000 0.449 7 S N 2.831 118.593 115.700 0.103 0.000 2.538 7 S HA 0.605 5.074 4.470 -0.001 0.000 0.288 7 S C -2.480 172.169 174.600 0.081 0.000 1.108 7 S CA -1.191 57.056 58.200 0.078 0.000 0.971 7 S CB 1.521 64.761 63.200 0.067 0.000 1.041 7 S HN 0.420 nan 8.310 nan 0.000 0.483 8 P HA 0.367 nan 4.420 nan 0.000 0.278 8 P C 0.277 177.604 177.300 0.046 0.000 1.266 8 P CA -0.439 62.688 63.100 0.046 0.000 0.807 8 P CB 0.797 32.518 31.700 0.035 0.000 1.094 9 A N 1.305 124.144 122.820 0.033 0.000 1.873 9 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 9 A C 1.228 178.824 177.584 0.020 0.000 1.186 9 A CA 1.343 53.395 52.037 0.024 0.000 0.616 9 A CB -0.779 18.232 19.000 0.018 0.000 0.823 9 A HN 0.608 nan 8.150 nan 0.000 0.442 10 I N 0.079 120.661 120.570 0.020 0.000 2.499 10 I HA 0.558 4.727 4.170 -0.001 0.000 0.288 10 I C -0.785 175.348 176.117 0.027 0.000 1.048 10 I CA -1.000 60.312 61.300 0.021 0.000 1.062 10 I CB 1.610 39.615 38.000 0.008 0.000 1.238 10 I HN 0.510 nan 8.210 nan 0.000 0.426 11 M N 5.584 125.207 119.600 0.040 0.000 2.550 11 M HA 0.735 5.214 4.480 -0.001 0.000 0.292 11 M C -1.511 174.823 176.300 0.056 0.000 1.221 11 M CA -0.423 54.902 55.300 0.041 0.000 0.873 11 M CB 2.278 34.900 32.600 0.036 0.000 1.727 11 M HN 0.478 nan 8.290 nan 0.000 0.459 12 S N 1.163 116.896 115.700 0.056 0.000 2.536 12 S HA 1.002 5.471 4.470 -0.001 0.000 0.298 12 S C -0.861 173.777 174.600 0.062 0.000 1.083 12 S CA -0.568 57.678 58.200 0.076 0.000 0.995 12 S CB 2.021 65.277 63.200 0.093 0.000 1.058 12 S HN 1.285 nan 8.310 nan 0.000 0.488 13 A N 1.603 124.460 122.820 0.063 0.000 2.465 13 A HA 0.718 5.037 4.320 -0.001 0.000 0.292 13 A C -0.152 177.447 177.584 0.025 0.000 1.041 13 A CA -0.754 51.305 52.037 0.036 0.000 0.718 13 A CB 1.104 20.115 19.000 0.019 0.000 1.266 13 A HN 0.797 nan 8.150 nan 0.000 0.403 14 S N 3.746 119.456 115.700 0.017 0.000 2.563 14 S HA 0.362 4.832 4.470 -0.001 0.000 0.284 14 S C -2.188 172.399 174.600 -0.022 0.000 1.331 14 S CA -0.287 57.913 58.200 -0.001 0.000 1.047 14 S CB 0.017 63.218 63.200 0.002 0.000 0.859 14 S HN 0.653 nan 8.310 nan 0.000 0.514 15 P HA 0.204 nan 4.420 nan 0.000 0.271 15 P C 0.919 178.186 177.300 -0.055 0.000 1.216 15 P CA 0.428 63.498 63.100 -0.051 0.000 0.776 15 P CB 0.338 32.002 31.700 -0.061 0.000 0.881 16 G N 1.339 110.096 108.800 -0.073 0.000 2.234 16 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 16 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 16 G C 0.151 175.015 174.900 -0.061 0.000 0.987 16 G CA -0.043 45.012 45.100 -0.075 0.000 0.625 16 G HN 0.592 nan 8.290 nan 0.000 0.532 17 E N 0.713 120.884 120.200 -0.049 0.000 2.390 17 E HA 0.339 4.688 4.350 -0.001 0.000 0.261 17 E C 0.501 177.072 176.600 -0.048 0.000 1.076 17 E CA -0.228 56.149 56.400 -0.039 0.000 0.905 17 E CB 0.672 30.357 29.700 -0.025 0.000 0.984 17 E HN 0.316 nan 8.360 nan 0.000 0.427 18 K N 1.745 122.119 120.400 -0.043 0.000 2.218 18 K HA 0.271 4.591 4.320 -0.001 0.000 0.276 18 K C -1.163 175.408 176.600 -0.048 0.000 1.022 18 K CA -0.347 55.910 56.287 -0.050 0.000 0.946 18 K CB 0.814 33.289 32.500 -0.042 0.000 1.000 18 K HN 0.187 nan 8.250 nan 0.000 0.468 19 V N 2.605 122.480 119.914 -0.065 0.000 2.735 19 V HA 0.398 4.517 4.120 -0.001 0.000 0.310 19 V C -0.933 175.114 176.094 -0.079 0.000 1.061 19 V CA -0.740 61.521 62.300 -0.064 0.000 0.913 19 V CB 2.274 34.053 31.823 -0.073 0.000 1.005 19 V HN 0.914 nan 8.190 nan 0.000 0.428 20 T N 5.491 120.008 114.554 -0.061 0.000 3.170 20 T HA 0.505 4.854 4.350 -0.001 0.000 0.315 20 T C -0.535 174.143 174.700 -0.037 0.000 0.967 20 T CA -0.458 61.605 62.100 -0.060 0.000 1.024 20 T CB 1.006 69.853 68.868 -0.036 0.000 1.018 20 T HN 0.746 nan 8.240 nan 0.000 0.449 21 M N 1.487 121.053 119.600 -0.057 0.000 2.578 21 M HA 0.823 5.302 4.480 -0.001 0.000 0.321 21 M C -0.385 175.973 176.300 0.096 0.000 1.182 21 M CA -0.683 54.625 55.300 0.014 0.000 0.965 21 M CB 2.026 34.632 32.600 0.009 0.000 1.694 21 M HN 0.496 nan 8.290 nan 0.000 0.461 22 T N -0.397 114.265 114.554 0.181 0.000 2.918 22 T HA 0.637 4.986 4.350 -0.001 0.000 0.286 22 T C -0.782 174.133 174.700 0.360 0.000 1.026 22 T CA -0.738 61.519 62.100 0.263 0.000 1.031 22 T CB 1.651 70.619 68.868 0.166 0.000 1.046 22 T HN 0.907 nan 8.240 nan 0.000 0.479 23 c N 1.886 120.728 118.600 0.404 0.000 2.456 23 c HA 0.866 5.435 4.570 -0.001 0.000 0.325 23 c C -0.170 174.042 174.090 0.203 0.000 1.217 23 c CA -0.252 56.208 56.329 0.218 0.000 1.687 23 c CB 1.013 43.525 42.510 0.003 0.000 2.270 23 c HN 1.066 nan 8.230 nan 0.000 0.499 24 S N 3.568 119.343 115.700 0.125 0.000 2.775 24 S HA 0.695 5.165 4.470 -0.001 0.000 0.277 24 S C -0.328 174.320 174.600 0.081 0.000 1.156 24 S CA -0.013 58.263 58.200 0.126 0.000 1.081 24 S CB 0.775 64.036 63.200 0.101 0.000 1.054 24 S HN 1.357 nan 8.310 nan 0.000 0.482 25 A N 2.859 125.735 122.820 0.094 0.000 2.313 25 A HA 0.605 4.924 4.320 -0.001 0.000 0.261 25 A C 1.207 178.818 177.584 0.045 0.000 1.090 25 A CA 0.092 52.157 52.037 0.047 0.000 0.807 25 A CB 0.309 19.334 19.000 0.042 0.000 1.055 25 A HN 1.460 nan 8.150 nan 0.000 0.492 26 S N -0.655 115.060 115.700 0.026 0.000 2.540 26 S HA 0.379 4.848 4.470 -0.001 0.000 0.218 26 S C 0.253 174.868 174.600 0.024 0.000 0.977 26 S CA 0.357 58.572 58.200 0.025 0.000 0.918 26 S CB -0.124 63.086 63.200 0.017 0.000 0.806 26 S HN 0.618 nan 8.310 nan 0.000 0.496 27 S N 1.060 116.777 115.700 0.027 0.000 2.533 27 S HA 0.498 4.967 4.470 -0.001 0.000 0.271 27 S C -0.631 173.995 174.600 0.043 0.000 1.143 27 S CA -0.706 57.512 58.200 0.030 0.000 0.891 27 S CB 1.818 65.030 63.200 0.021 0.000 1.105 27 S HN 0.363 nan 8.310 nan 0.000 0.468 28 S N 1.920 117.651 115.700 0.052 0.000 2.642 28 S HA 0.225 4.694 4.470 -0.001 0.000 0.308 28 S C -0.054 174.587 174.600 0.070 0.000 1.255 28 S CA -0.139 58.105 58.200 0.073 0.000 1.057 28 S CB -0.552 62.683 63.200 0.059 0.000 0.785 28 S HN 0.970 nan 8.310 nan 0.000 0.500 29 V N 3.023 122.999 119.914 0.103 0.000 2.709 29 V HA 0.601 4.720 4.120 -0.001 0.000 0.308 29 V C 0.836 177.006 176.094 0.127 0.000 1.062 29 V CA -0.188 62.141 62.300 0.049 0.000 0.901 29 V CB 1.303 33.067 31.823 -0.098 0.000 1.003 29 V HN 0.940 nan 8.190 nan 0.000 0.425 30 S N 2.171 117.956 115.700 0.140 0.000 2.453 30 S HA 0.079 4.548 4.470 -0.001 0.000 0.231 30 S C 0.374 175.170 174.600 0.326 0.000 1.005 30 S CA 1.184 59.519 58.200 0.224 0.000 0.949 30 S CB -0.702 62.629 63.200 0.217 0.000 0.774 30 S HN 1.557 nan 8.310 nan 0.000 0.510 31 Y N -1.634 118.692 120.300 0.043 0.000 2.558 31 Y HA 0.778 5.327 4.550 -0.001 0.000 0.333 31 Y C -1.109 174.697 175.900 -0.156 0.000 1.125 31 Y CA -1.796 56.309 58.100 0.008 0.000 1.039 31 Y CB 0.985 39.462 38.460 0.028 0.000 1.331 31 Y HN -0.017 nan 8.280 nan 0.000 0.456 32 M N 4.069 123.511 119.600 -0.264 0.000 2.393 32 M HA 0.532 5.012 4.480 -0.001 0.000 0.316 32 M C -1.853 174.371 176.300 -0.126 0.000 1.087 32 M CA -0.514 54.500 55.300 -0.476 0.000 0.937 32 M CB 1.675 33.765 32.600 -0.850 0.000 1.668 32 M HN 0.781 nan 8.290 nan 0.000 0.438 33 N N 2.533 121.108 118.700 -0.207 0.000 2.402 33 N HA 0.575 5.314 4.740 -0.001 0.000 0.294 33 N C -1.846 173.581 175.510 -0.139 0.000 1.203 33 N CA -0.325 52.740 53.050 0.025 0.000 0.838 33 N CB 1.582 40.163 38.487 0.158 0.000 1.306 33 N HN 0.625 nan 8.380 nan 0.000 0.510 34 W N 0.412 121.767 121.300 0.091 0.000 2.998 34 W HA 0.418 5.077 4.660 -0.001 0.000 0.335 34 W C -1.191 175.381 176.519 0.089 0.000 1.110 34 W CA -0.523 56.945 57.345 0.205 0.000 1.230 34 W CB 0.987 30.580 29.460 0.221 0.000 1.405 34 W HN 0.348 nan 8.180 nan 0.000 0.493 35 Y N 1.853 122.495 120.300 0.570 0.000 2.376 35 Y HA 0.363 4.913 4.550 -0.001 0.000 0.340 35 Y C 0.143 176.218 175.900 0.292 0.000 0.965 35 Y CA -1.212 57.142 58.100 0.422 0.000 1.078 35 Y CB 2.067 40.737 38.460 0.350 0.000 1.193 35 Y HN 0.258 nan 8.280 nan 0.000 0.452 36 Q N 3.362 123.215 119.800 0.089 0.000 2.245 36 Q HA 0.402 4.742 4.340 -0.001 0.000 0.256 36 Q C -1.460 174.340 176.000 -0.333 0.000 0.942 36 Q CA -0.746 54.735 55.803 -0.538 0.000 0.896 36 Q CB 1.899 29.866 28.738 -1.286 0.000 1.272 36 Q HN 0.845 nan 8.270 nan 0.000 0.442 37 Q N 3.385 122.967 119.800 -0.364 0.000 2.269 37 Q HA 0.339 4.678 4.340 -0.001 0.000 0.263 37 Q C -1.521 174.357 176.000 -0.203 0.000 0.983 37 Q CA -0.447 55.252 55.803 -0.174 0.000 0.777 37 Q CB 1.663 30.404 28.738 0.005 0.000 1.273 37 Q HN 0.526 nan 8.270 nan 0.000 0.440 38 K N 1.174 121.473 120.400 -0.169 0.000 2.095 38 K HA 0.367 4.686 4.320 -0.001 0.000 0.252 38 K C -0.211 176.350 176.600 -0.064 0.000 0.977 38 K CA -0.650 55.563 56.287 -0.123 0.000 0.900 38 K CB 1.420 33.853 32.500 -0.112 0.000 1.060 38 K HN 0.500 nan 8.250 nan 0.000 0.449 39 S N 0.761 116.437 115.700 -0.040 0.000 2.885 39 S HA 0.014 4.483 4.470 -0.001 0.000 0.334 39 S C 0.882 175.472 174.600 -0.017 0.000 1.224 39 S CA 1.221 59.411 58.200 -0.016 0.000 1.080 39 S CB -0.518 62.683 63.200 0.001 0.000 0.801 39 S HN 0.873 nan 8.310 nan 0.000 0.510 40 G N 3.366 112.158 108.800 -0.014 0.000 2.273 40 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.280 40 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.280 40 G C 0.170 175.058 174.900 -0.021 0.000 1.047 40 G CA 0.495 45.586 45.100 -0.015 0.000 0.869 40 G HN 1.070 nan 8.290 nan 0.000 0.502 41 T N -3.439 111.098 114.554 -0.028 0.000 2.858 41 T HA 0.794 5.143 4.350 -0.001 0.000 0.285 41 T C 0.281 174.960 174.700 -0.035 0.000 1.052 41 T CA 0.039 62.123 62.100 -0.027 0.000 1.009 41 T CB 1.904 70.756 68.868 -0.026 0.000 1.241 41 T HN 0.471 nan 8.240 nan 0.000 0.542 42 S N 2.140 117.824 115.700 -0.027 0.000 2.617 42 S HA 0.546 5.016 4.470 -0.001 0.000 0.269 42 S C -2.350 172.240 174.600 -0.017 0.000 1.292 42 S CA -0.787 57.393 58.200 -0.034 0.000 1.010 42 S CB 0.219 63.406 63.200 -0.020 0.000 0.944 42 S HN 0.634 nan 8.310 nan 0.000 0.536 43 P HA 0.299 nan 4.420 nan 0.000 0.272 43 P C -0.855 176.548 177.300 0.171 0.000 1.223 43 P CA -0.329 62.808 63.100 0.062 0.000 0.784 43 P CB 0.437 32.163 31.700 0.043 0.000 0.923 44 K N 0.872 121.406 120.400 0.224 0.000 2.259 44 K HA 0.364 4.683 4.320 -0.001 0.000 0.249 44 K C 0.021 176.810 176.600 0.315 0.000 0.942 44 K CA -1.034 55.430 56.287 0.295 0.000 0.816 44 K CB 1.781 34.456 32.500 0.293 0.000 1.155 44 K HN 0.328 nan 8.250 nan 0.000 0.428 45 R N 2.486 123.071 120.500 0.143 0.000 2.513 45 R HA -0.119 4.221 4.340 -0.001 0.000 0.333 45 R C -0.196 176.167 176.300 0.106 0.000 0.925 45 R CA 0.605 56.577 56.100 -0.214 0.000 1.072 45 R CB 0.152 30.399 30.300 -0.087 0.000 0.914 45 R HN 0.835 nan 8.270 nan 0.000 0.408 46 W N 4.760 125.951 121.300 -0.182 0.000 2.922 46 W HA 0.209 4.869 4.660 -0.001 0.000 0.260 46 W C -0.062 176.442 176.519 -0.024 0.000 1.088 46 W CA 0.082 57.381 57.345 -0.077 0.000 1.694 46 W CB 0.582 30.027 29.460 -0.026 0.000 1.064 46 W HN 0.399 nan 8.180 nan 0.000 0.611 47 I N 1.335 122.036 120.570 0.218 0.000 2.478 47 I HA 0.160 4.329 4.170 -0.001 0.000 0.287 47 I C -1.031 175.253 176.117 0.279 0.000 1.042 47 I CA -1.076 60.334 61.300 0.182 0.000 1.067 47 I CB 1.708 39.815 38.000 0.178 0.000 1.233 47 I HN -0.154 nan 8.210 nan 0.000 0.431 48 Y N 3.631 123.980 120.300 0.081 0.000 2.509 48 Y HA 0.614 5.164 4.550 -0.001 0.000 0.341 48 Y C 0.126 176.108 175.900 0.137 0.000 1.038 48 Y CA -1.630 56.534 58.100 0.107 0.000 1.089 48 Y CB 0.903 39.397 38.460 0.056 0.000 1.241 48 Y HN 0.583 nan 8.280 nan 0.000 0.468 49 D N 2.209 122.769 120.400 0.266 0.000 2.746 49 D HA -0.216 4.423 4.640 -0.001 0.000 0.241 49 D C 0.615 176.983 176.300 0.113 0.000 1.140 49 D CA 1.577 55.680 54.000 0.173 0.000 0.707 49 D CB -1.150 39.666 40.800 0.026 0.000 1.034 49 D HN 0.991 nan 8.370 nan 0.000 0.423 50 T N -1.986 112.695 114.554 0.211 0.000 11.150 50 T HA -0.359 3.991 4.350 -0.001 0.000 0.417 50 T C 1.064 175.883 174.700 0.198 0.000 1.460 50 T CA 3.229 65.479 62.100 0.251 0.000 2.433 50 T CB -1.397 67.650 68.868 0.299 0.000 2.893 50 T HN 0.938 nan 8.240 nan 0.000 1.015 51 S N -1.029 114.704 115.700 0.055 0.000 2.760 51 S HA 0.311 4.781 4.470 -0.001 0.000 0.263 51 S C -0.239 174.284 174.600 -0.129 0.000 1.007 51 S CA -0.707 57.490 58.200 -0.006 0.000 1.358 51 S CB 0.599 63.804 63.200 0.009 0.000 1.228 51 S HN 0.522 nan 8.310 nan 0.000 0.684 52 K N 2.275 122.493 120.400 -0.304 0.000 2.234 52 K HA 0.494 4.813 4.320 -0.001 0.000 0.282 52 K C -0.628 175.707 176.600 -0.442 0.000 1.039 52 K CA -0.371 55.607 56.287 -0.514 0.000 0.928 52 K CB 1.191 33.059 32.500 -1.054 0.000 1.039 52 K HN 0.313 nan 8.250 nan 0.000 0.470 53 L N 2.587 123.669 121.223 -0.235 0.000 2.349 53 L HA 0.276 4.615 4.340 -0.001 0.000 0.275 53 L C 0.696 177.560 176.870 -0.011 0.000 1.115 53 L CA -0.661 54.078 54.840 -0.167 0.000 0.820 53 L CB 0.907 42.852 42.059 -0.189 0.000 1.135 53 L HN 0.691 nan 8.230 nan 0.000 0.445 54 A N 2.384 125.190 122.820 -0.023 0.000 2.425 54 A HA 0.280 4.600 4.320 -0.001 0.000 0.242 54 A C 0.637 178.155 177.584 -0.111 0.000 1.077 54 A CA -0.318 51.727 52.037 0.013 0.000 0.781 54 A CB 0.181 19.129 19.000 -0.087 0.000 1.020 54 A HN 0.828 nan 8.150 nan 0.000 0.494 55 S N 0.883 116.547 115.700 -0.061 0.000 2.546 55 S HA 0.424 4.893 4.470 -0.001 0.000 0.290 55 S C 1.136 175.667 174.600 -0.114 0.000 1.262 55 S CA 0.184 58.343 58.200 -0.067 0.000 1.083 55 S CB 0.182 63.360 63.200 -0.037 0.000 0.859 55 S HN 2.539 nan 8.310 nan 0.000 0.495 56 G N 1.685 110.412 108.800 -0.121 0.000 2.213 56 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.226 56 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.226 56 G C 0.012 174.786 174.900 -0.210 0.000 0.992 56 G CA -0.233 44.797 45.100 -0.116 0.000 0.632 56 G HN 1.159 nan 8.290 nan 0.000 0.511 57 V N 3.206 122.869 119.914 -0.419 0.000 2.470 57 V HA 0.372 4.491 4.120 -0.001 0.000 0.276 57 V C -1.100 174.852 176.094 -0.236 0.000 1.040 57 V CA -0.996 60.900 62.300 -0.673 0.000 1.008 57 V CB 0.922 32.021 31.823 -1.207 0.000 0.990 57 V HN 0.187 nan 8.190 nan 0.000 0.477 58 P HA 0.045 nan 4.420 nan 0.000 0.267 58 P C 0.591 177.938 177.300 0.078 0.000 1.201 58 P CA 0.122 63.297 63.100 0.125 0.000 0.775 58 P CB 0.636 32.484 31.700 0.247 0.000 0.854 59 A N 2.201 125.072 122.820 0.086 0.000 2.119 59 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 59 A C 1.466 179.074 177.584 0.040 0.000 1.153 59 A CA 1.319 53.388 52.037 0.052 0.000 0.692 59 A CB -1.515 17.516 19.000 0.051 0.000 0.799 59 A HN 0.834 nan 8.150 nan 0.000 0.458 60 H N -3.743 115.305 119.070 -0.036 0.000 2.562 60 H HA 0.305 4.860 4.556 -0.001 0.000 0.272 60 H C -0.459 174.706 175.328 -0.272 0.000 1.019 60 H CA -0.149 55.804 56.048 -0.159 0.000 1.160 60 H CB -0.672 28.959 29.762 -0.217 0.000 1.334 60 H HN 0.331 nan 8.280 nan 0.000 0.611 61 F N 1.838 121.640 119.950 -0.247 0.000 2.410 61 F HA 0.417 4.943 4.527 -0.001 0.000 0.349 61 F C 0.611 176.318 175.800 -0.156 0.000 1.117 61 F CA -0.729 57.144 58.000 -0.213 0.000 1.104 61 F CB 1.169 40.033 39.000 -0.227 0.000 1.122 61 F HN 0.135 nan 8.300 nan 0.000 0.483 62 R N 1.828 122.338 120.500 0.016 0.000 2.621 62 R HA 0.719 5.058 4.340 -0.001 0.000 0.292 62 R C -0.728 175.527 176.300 -0.074 0.000 0.969 62 R CA -0.753 55.330 56.100 -0.028 0.000 0.887 62 R CB 1.790 32.068 30.300 -0.038 0.000 1.180 62 R HN 0.852 nan 8.270 nan 0.000 0.450 63 G N 1.073 109.840 108.800 -0.056 0.000 2.530 63 G HA2 0.455 4.415 3.960 -0.001 0.000 0.316 63 G HA3 0.455 4.415 3.960 -0.001 0.000 0.316 63 G C -1.123 173.812 174.900 0.059 0.000 1.298 63 G CA -0.342 44.735 45.100 -0.039 0.000 0.948 63 G HN 0.564 nan 8.290 nan 0.000 0.486 64 S N 0.831 116.595 115.700 0.107 0.000 2.638 64 S HA 0.972 5.442 4.470 -0.001 0.000 0.274 64 S C -0.093 174.598 174.600 0.152 0.000 1.157 64 S CA 0.396 58.663 58.200 0.111 0.000 0.826 64 S CB 1.815 65.038 63.200 0.038 0.000 1.139 64 S HN 2.553 nan 8.310 nan 0.000 0.474 65 G N 0.304 109.122 108.800 0.030 0.000 2.347 65 G HA2 0.428 4.387 3.960 -0.001 0.000 0.477 65 G HA3 0.428 4.387 3.960 -0.001 0.000 0.477 65 G C -0.753 173.876 174.900 -0.453 0.000 1.349 65 G CA -0.020 44.937 45.100 -0.239 0.000 1.000 65 G HN 1.754 nan 8.290 nan 0.000 0.605 66 S N -1.254 113.976 115.700 -0.782 0.000 2.565 66 S HA 0.794 5.264 4.470 -0.001 0.000 0.274 66 S C 0.878 175.244 174.600 -0.392 0.000 1.144 66 S CA 1.378 59.298 58.200 -0.466 0.000 0.849 66 S CB 0.961 64.070 63.200 -0.151 0.000 1.103 66 S HN 2.989 nan 8.310 nan 0.000 0.455 67 G N 2.575 111.325 108.800 -0.084 0.000 2.950 67 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.299 67 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.299 67 G C 0.834 175.812 174.900 0.130 0.000 1.310 67 G CA 1.375 46.487 45.100 0.020 0.000 0.994 67 G HN 2.004 nan 8.290 nan 0.000 0.575 68 T N -2.906 111.682 114.554 0.057 0.000 3.043 68 T HA 0.640 4.989 4.350 -0.001 0.000 0.272 68 T C 0.518 175.305 174.700 0.146 0.000 0.990 68 T CA 1.295 63.484 62.100 0.149 0.000 0.897 68 T CB 0.763 69.678 68.868 0.079 0.000 1.111 68 T HN 1.271 nan 8.240 nan 0.000 0.529 69 S N 0.605 116.272 115.700 -0.055 0.000 2.519 69 S HA 0.766 5.235 4.470 -0.001 0.000 0.309 69 S C -1.843 172.590 174.600 -0.277 0.000 1.100 69 S CA -0.578 57.596 58.200 -0.043 0.000 1.059 69 S CB 0.673 63.842 63.200 -0.051 0.000 1.008 69 S HN 0.398 nan 8.310 nan 0.000 0.478 70 Y N 0.926 121.301 120.300 0.125 0.000 2.615 70 Y HA 0.661 5.211 4.550 -0.001 0.000 0.341 70 Y C 0.013 176.075 175.900 0.269 0.000 1.089 70 Y CA -0.717 57.502 58.100 0.200 0.000 1.049 70 Y CB 2.188 40.795 38.460 0.245 0.000 1.296 70 Y HN 0.673 nan 8.280 nan 0.000 0.470 71 S N 0.822 116.797 115.700 0.457 0.000 2.537 71 S HA 0.642 5.111 4.470 -0.001 0.000 0.271 71 S C -2.072 172.501 174.600 -0.046 0.000 1.148 71 S CA -0.861 57.484 58.200 0.242 0.000 0.868 71 S CB 1.559 64.819 63.200 0.100 0.000 1.115 71 S HN 0.783 nan 8.310 nan 0.000 0.461 72 L N 2.179 123.129 121.223 -0.456 0.000 2.296 72 L HA 0.744 5.084 4.340 -0.001 0.000 0.286 72 L C -0.903 175.765 176.870 -0.338 0.000 1.023 72 L CA 0.066 54.499 54.840 -0.677 0.000 0.812 72 L CB 1.610 42.889 42.059 -1.299 0.000 1.223 72 L HN 0.955 nan 8.230 nan 0.000 0.421 73 T N 5.637 120.061 114.554 -0.217 0.000 2.856 73 T HA 0.618 4.967 4.350 -0.001 0.000 0.283 73 T C -0.447 174.162 174.700 -0.152 0.000 1.008 73 T CA -0.326 61.687 62.100 -0.145 0.000 0.997 73 T CB 1.628 70.440 68.868 -0.093 0.000 0.992 73 T HN 0.395 nan 8.240 nan 0.000 0.454 74 I N 1.643 122.111 120.570 -0.170 0.000 2.439 74 I HA 0.296 4.465 4.170 -0.001 0.000 0.283 74 I C 0.074 176.114 176.117 -0.128 0.000 1.023 74 I CA -0.659 60.499 61.300 -0.238 0.000 1.100 74 I CB 1.902 39.701 38.000 -0.335 0.000 1.238 74 I HN 0.468 nan 8.210 nan 0.000 0.445 75 S N 4.691 120.340 115.700 -0.085 0.000 2.405 75 S HA 0.524 4.993 4.470 -0.001 0.000 0.291 75 S C 0.522 175.076 174.600 -0.077 0.000 1.137 75 S CA -0.102 58.063 58.200 -0.059 0.000 1.061 75 S CB 0.473 63.651 63.200 -0.037 0.000 1.001 75 S HN 1.041 nan 8.310 nan 0.000 0.507 76 G N 3.949 112.692 108.800 -0.094 0.000 2.940 76 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.273 76 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.273 76 G C -0.374 174.430 174.900 -0.161 0.000 1.030 76 G CA -0.490 44.528 45.100 -0.137 0.000 1.066 76 G HN 0.660 nan 8.290 nan 0.000 0.466 77 M N 1.157 120.697 119.600 -0.101 0.000 2.252 77 M HA 0.587 5.066 4.480 -0.001 0.000 0.333 77 M C 0.476 176.729 176.300 -0.079 0.000 1.111 77 M CA 0.664 55.924 55.300 -0.067 0.000 1.140 77 M CB 0.199 32.776 32.600 -0.038 0.000 1.538 77 M HN 0.607 nan 8.290 nan 0.000 0.448 78 E N 1.985 122.174 120.200 -0.018 0.000 2.416 78 E HA 0.630 4.980 4.350 -0.001 0.000 0.273 78 E C 0.224 176.849 176.600 0.041 0.000 0.935 78 E CA -0.345 56.051 56.400 -0.006 0.000 0.784 78 E CB 1.531 31.223 29.700 -0.012 0.000 1.301 78 E HN 0.794 nan 8.360 nan 0.000 0.454 79 A N 1.035 123.865 122.820 0.017 0.000 1.883 79 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 79 A C 1.448 179.061 177.584 0.048 0.000 1.186 79 A CA 1.702 53.744 52.037 0.009 0.000 0.624 79 A CB -0.479 18.509 19.000 -0.019 0.000 0.822 79 A HN 0.660 nan 8.150 nan 0.000 0.444 80 E N 0.014 120.266 120.200 0.087 0.000 2.505 80 E HA -0.046 4.303 4.350 -0.001 0.000 0.197 80 E C 0.254 176.963 176.600 0.181 0.000 1.111 80 E CA 0.461 56.932 56.400 0.118 0.000 0.887 80 E CB 0.059 29.851 29.700 0.152 0.000 0.913 80 E HN 0.519 nan 8.360 nan 0.000 0.517 81 D N -0.043 120.477 120.400 0.199 0.000 2.423 81 D HA 0.073 4.713 4.640 -0.001 0.000 0.208 81 D C 0.259 176.710 176.300 0.252 0.000 1.068 81 D CA 0.085 54.270 54.000 0.307 0.000 0.860 81 D CB 0.300 41.281 40.800 0.302 0.000 0.992 81 D HN 0.086 nan 8.370 nan 0.000 0.504 82 A N 0.958 123.862 122.820 0.139 0.000 2.476 82 A HA 0.530 4.849 4.320 -0.001 0.000 0.275 82 A C 0.372 177.985 177.584 0.048 0.000 1.133 82 A CA 0.454 52.554 52.037 0.104 0.000 0.797 82 A CB -0.185 18.846 19.000 0.052 0.000 1.081 82 A HN 0.192 nan 8.150 nan 0.000 0.510 83 A N 2.314 125.161 122.820 0.045 0.000 2.483 83 A HA 0.799 5.118 4.320 -0.001 0.000 0.306 83 A C -0.289 177.194 177.584 -0.169 0.000 1.137 83 A CA -0.391 51.560 52.037 -0.143 0.000 0.626 83 A CB 0.321 19.087 19.000 -0.391 0.000 1.352 83 A HN 0.781 nan 8.150 nan 0.000 0.508 84 T N 0.726 115.089 114.554 -0.318 0.000 2.823 84 T HA 0.648 4.998 4.350 -0.001 0.000 0.279 84 T C -1.557 172.860 174.700 -0.472 0.000 0.998 84 T CA 0.256 62.201 62.100 -0.258 0.000 0.994 84 T CB 0.470 69.245 68.868 -0.156 0.000 0.960 84 T HN 0.354 nan 8.240 nan 0.000 0.448 85 Y N 1.525 121.725 120.300 -0.167 0.000 2.364 85 Y HA 0.537 5.086 4.550 -0.001 0.000 0.340 85 Y C -0.741 175.127 175.900 -0.053 0.000 0.975 85 Y CA -1.012 57.097 58.100 0.016 0.000 1.089 85 Y CB 1.427 39.968 38.460 0.134 0.000 1.192 85 Y HN 0.595 nan 8.280 nan 0.000 0.454 86 Y N 1.928 122.517 120.300 0.481 0.000 2.350 86 Y HA 0.476 5.025 4.550 -0.001 0.000 0.338 86 Y C 0.074 176.144 175.900 0.284 0.000 0.961 86 Y CA -1.424 56.891 58.100 0.357 0.000 1.100 86 Y CB 1.207 39.847 38.460 0.301 0.000 1.179 86 Y HN 0.724 nan 8.280 nan 0.000 0.454 87 c N 2.483 121.014 118.600 -0.114 0.000 2.466 87 c HA 0.731 5.300 4.570 -0.001 0.000 0.379 87 c C -0.337 173.549 174.090 -0.339 0.000 1.251 87 c CA -0.526 55.301 56.329 -0.837 0.000 2.263 87 c CB 1.017 42.622 42.510 -1.508 0.000 2.511 87 c HN 0.855 nan 8.230 nan 0.000 0.573 88 Q N 1.946 121.504 119.800 -0.404 0.000 2.309 88 Q HA 0.512 4.851 4.340 -0.001 0.000 0.273 88 Q C -1.460 174.267 176.000 -0.455 0.000 1.040 88 Q CA -0.016 55.490 55.803 -0.495 0.000 0.834 88 Q CB 2.415 30.721 28.738 -0.721 0.000 1.345 88 Q HN 1.031 nan 8.270 nan 0.000 0.414 89 Q N 1.679 121.200 119.800 -0.464 0.000 2.399 89 Q HA 0.651 4.990 4.340 -0.001 0.000 0.276 89 Q C -0.963 174.892 176.000 -0.242 0.000 1.098 89 Q CA -0.519 55.019 55.803 -0.442 0.000 0.827 89 Q CB 1.666 30.174 28.738 -0.384 0.000 1.386 89 Q HN 0.674 nan 8.270 nan 0.000 0.443 90 W N 1.384 122.394 121.300 -0.484 0.000 0.769 90 W HA 0.368 5.027 4.660 -0.001 0.000 0.170 90 W C -0.219 176.278 176.519 -0.037 0.000 0.681 90 W CA -0.470 56.769 57.345 -0.177 0.000 0.897 90 W CB 0.002 29.456 29.460 -0.009 0.000 0.745 90 W HN 0.748 nan 8.180 nan 0.000 0.363 91 S N 0.072 115.752 115.700 -0.034 0.000 2.351 91 S HA -0.103 4.366 4.470 -0.001 0.000 0.220 91 S C 1.218 175.862 174.600 0.074 0.000 1.035 91 S CA 1.480 59.729 58.200 0.081 0.000 1.031 91 S CB -0.215 62.987 63.200 0.004 0.000 0.928 91 S HN 0.127 nan 8.310 nan 0.000 0.433 92 S N 1.081 116.827 115.700 0.076 0.000 2.671 92 S HA 0.393 4.863 4.470 -0.001 0.000 0.272 92 S C -0.071 174.654 174.600 0.208 0.000 1.174 92 S CA -0.600 57.657 58.200 0.096 0.000 1.004 92 S CB 0.502 63.737 63.200 0.059 0.000 1.077 92 S HN 0.388 nan 8.310 nan 0.000 0.553 93 N N 1.240 120.041 118.700 0.168 0.000 2.321 93 N HA 0.539 5.279 4.740 -0.001 0.000 0.299 93 N C -2.598 172.970 175.510 0.098 0.000 1.048 93 N CA -1.622 51.552 53.050 0.207 0.000 0.836 93 N CB 1.053 39.663 38.487 0.204 0.000 1.269 93 N HN 0.266 nan 8.380 nan 0.000 0.486 94 P HA 0.429 nan 4.420 nan 0.000 0.276 94 P C -2.825 174.447 177.300 -0.046 0.000 1.261 94 P CA -1.260 61.847 63.100 0.011 0.000 0.800 94 P CB -0.166 31.509 31.700 -0.041 0.000 1.066 95 P HA 0.186 nan 4.420 nan 0.000 0.271 95 P C -0.350 176.766 177.300 -0.307 0.000 1.216 95 P CA 0.288 63.123 63.100 -0.442 0.000 0.776 95 P CB 0.281 31.409 31.700 -0.955 0.000 0.881 96 T N -0.702 113.667 114.554 -0.308 0.000 2.896 96 T HA 0.713 5.062 4.350 -0.001 0.000 0.297 96 T C -0.902 173.582 174.700 -0.359 0.000 1.108 96 T CA -0.626 61.352 62.100 -0.204 0.000 1.004 96 T CB 0.840 69.647 68.868 -0.102 0.000 1.159 96 T HN 0.006 nan 8.240 nan 0.000 0.499 97 F N 0.283 120.148 119.950 -0.141 0.000 2.492 97 F HA 0.688 5.214 4.527 -0.001 0.000 0.327 97 F C 1.274 177.045 175.800 -0.047 0.000 1.079 97 F CA -0.459 57.471 58.000 -0.117 0.000 0.967 97 F CB 1.698 40.601 39.000 -0.161 0.000 1.169 97 F HN 1.031 nan 8.300 nan 0.000 0.472 98 G N 0.331 109.229 108.800 0.164 0.000 2.667 98 G HA2 0.179 4.138 3.960 -0.001 0.000 0.250 98 G HA3 0.179 4.138 3.960 -0.001 0.000 0.250 98 G C 0.716 175.779 174.900 0.271 0.000 1.212 98 G CA -0.317 44.866 45.100 0.138 0.000 0.874 98 G HN 0.658 nan 8.290 nan 0.000 0.561 99 S N -0.833 114.973 115.700 0.177 0.000 2.436 99 S HA 0.335 4.805 4.470 -0.001 0.000 0.228 99 S C 1.100 175.789 174.600 0.149 0.000 1.014 99 S CA 1.312 59.623 58.200 0.185 0.000 0.950 99 S CB -0.493 62.766 63.200 0.099 0.000 0.784 99 S HN 1.921 nan 8.310 nan 0.000 0.504 100 G N -0.422 108.356 108.800 -0.036 0.000 2.576 100 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.686 100 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.686 100 G C -0.794 174.004 174.900 -0.171 0.000 1.242 100 G CA -0.691 44.141 45.100 -0.446 0.000 0.819 100 G HN 0.138 nan 8.290 nan 0.000 0.655 101 T N 1.658 116.142 114.554 -0.117 0.000 2.840 101 T HA 0.513 4.862 4.350 -0.001 0.000 0.287 101 T C 0.109 174.824 174.700 0.025 0.000 0.991 101 T CA -0.596 61.511 62.100 0.012 0.000 0.964 101 T CB 1.624 70.553 68.868 0.101 0.000 0.954 101 T HN 0.637 nan 8.240 nan 0.000 0.438 102 K N 3.767 124.175 120.400 0.013 0.000 2.263 102 K HA 0.380 4.700 4.320 -0.001 0.000 0.282 102 K C -0.759 175.886 176.600 0.075 0.000 1.089 102 K CA -0.710 55.594 56.287 0.029 0.000 0.907 102 K CB 0.347 32.854 32.500 0.011 0.000 1.148 102 K HN 0.357 nan 8.250 nan 0.000 0.470 103 L N 4.056 125.353 121.223 0.123 0.000 2.275 103 L HA 0.319 4.658 4.340 -0.001 0.000 0.288 103 L C -0.428 176.512 176.870 0.116 0.000 1.046 103 L CA 0.149 55.068 54.840 0.133 0.000 0.805 103 L CB 1.286 43.463 42.059 0.198 0.000 1.193 103 L HN 0.623 nan 8.230 nan 0.000 0.426 104 E N 4.040 124.304 120.200 0.107 0.000 2.214 104 E HA 0.349 4.698 4.350 -0.001 0.000 0.274 104 E C -1.291 175.376 176.600 0.112 0.000 0.977 104 E CA -0.942 55.534 56.400 0.127 0.000 0.827 104 E CB 1.978 31.772 29.700 0.157 0.000 1.130 104 E HN 0.689 nan 8.360 nan 0.000 0.394 105 I N 3.477 124.107 120.570 0.100 0.000 2.354 105 I HA 0.233 4.402 4.170 -0.001 0.000 0.292 105 I C -0.798 175.348 176.117 0.047 0.000 0.989 105 I CA -0.528 60.800 61.300 0.047 0.000 1.188 105 I CB 1.016 39.011 38.000 -0.007 0.000 1.342 105 I HN 0.355 nan 8.210 nan 0.000 0.457 106 N N 7.324 126.044 118.700 0.034 0.000 2.488 106 N HA 0.357 5.096 4.740 -0.001 0.000 0.274 106 N C -0.621 174.726 175.510 -0.273 0.000 1.111 106 N CA -0.210 52.841 53.050 0.003 0.000 0.974 106 N CB 1.121 39.665 38.487 0.094 0.000 1.089 106 N HN 0.656 nan 8.380 nan 0.000 0.465 107 R N 0.084 120.148 120.500 -0.727 0.000 2.950 107 R HA 0.801 5.140 4.340 -0.001 0.000 0.253 107 R C -0.679 175.432 176.300 -0.315 0.000 1.168 107 R CA -1.026 54.753 56.100 -0.535 0.000 1.014 107 R CB 0.429 30.376 30.300 -0.588 0.000 1.228 107 R HN 0.323 nan 8.270 nan 0.000 0.487 108 A N 1.395 124.129 122.820 -0.143 0.000 2.540 108 A HA 0.126 4.445 4.320 -0.001 0.000 0.239 108 A C -0.522 177.114 177.584 0.085 0.000 1.061 108 A CA -0.111 51.924 52.037 -0.004 0.000 0.758 108 A CB -0.262 18.738 19.000 0.001 0.000 0.991 108 A HN 0.694 nan 8.150 nan 0.000 0.502 109 D N 0.749 121.285 120.400 0.226 0.000 2.400 109 D HA 0.379 5.019 4.640 -0.001 0.000 0.238 109 D C 0.154 176.616 176.300 0.270 0.000 1.157 109 D CA 0.995 55.213 54.000 0.363 0.000 0.889 109 D CB 0.824 41.803 40.800 0.300 0.000 1.199 109 D HN 0.466 nan 8.370 nan 0.000 0.436 110 T N -0.693 114.064 114.554 0.338 0.000 3.041 110 T HA 0.546 4.895 4.350 -0.001 0.000 0.321 110 T C -1.237 173.603 174.700 0.233 0.000 1.184 110 T CA -0.691 61.551 62.100 0.236 0.000 1.050 110 T CB 1.048 70.015 68.868 0.165 0.000 1.159 110 T HN 0.381 nan 8.240 nan 0.000 0.469 111 A N 6.015 128.933 122.820 0.164 0.000 2.440 111 A HA 0.639 4.959 4.320 -0.001 0.000 0.251 111 A C -2.179 175.434 177.584 0.048 0.000 1.089 111 A CA -1.008 51.085 52.037 0.092 0.000 0.779 111 A CB -0.224 18.829 19.000 0.089 0.000 1.022 111 A HN 0.651 nan 8.150 nan 0.000 0.492 112 P HA 0.165 nan 4.420 nan 0.000 0.272 112 P C -0.380 176.928 177.300 0.013 0.000 1.223 112 P CA 0.067 63.168 63.100 0.002 0.000 0.784 112 P CB 0.439 31.993 31.700 -0.243 0.000 0.923 113 T N 1.271 115.860 114.554 0.058 0.000 2.744 113 T HA 0.323 4.672 4.350 -0.001 0.000 0.291 113 T C 0.078 174.807 174.700 0.048 0.000 0.957 113 T CA -0.361 61.769 62.100 0.049 0.000 1.002 113 T CB 0.394 69.303 68.868 0.069 0.000 0.919 113 T HN 0.085 nan 8.240 nan 0.000 0.468 114 V N 3.444 123.366 119.914 0.014 0.000 2.398 114 V HA 0.569 4.689 4.120 -0.001 0.000 0.286 114 V C 0.135 176.238 176.094 0.015 0.000 1.026 114 V CA -0.649 61.651 62.300 0.000 0.000 0.868 114 V CB 1.598 33.380 31.823 -0.069 0.000 0.982 114 V HN 0.927 nan 8.190 nan 0.000 0.443 115 S N 4.534 120.273 115.700 0.065 0.000 2.542 115 S HA 0.750 5.220 4.470 -0.001 0.000 0.293 115 S C -0.688 173.850 174.600 -0.103 0.000 1.089 115 S CA -0.494 57.696 58.200 -0.017 0.000 0.961 115 S CB 2.096 65.393 63.200 0.162 0.000 1.062 115 S HN 0.672 nan 8.310 nan 0.000 0.483 116 I N 2.189 122.559 120.570 -0.334 0.000 2.545 116 I HA 0.614 4.783 4.170 -0.001 0.000 0.292 116 I C -1.971 173.811 176.117 -0.558 0.000 1.040 116 I CA -0.981 60.197 61.300 -0.203 0.000 1.068 116 I CB 1.116 39.149 38.000 0.055 0.000 1.251 116 I HN 0.573 nan 8.210 nan 0.000 0.424 117 F N 7.010 126.944 119.950 -0.027 0.000 2.536 117 F HA 0.525 5.051 4.527 -0.001 0.000 0.322 117 F C -2.282 173.415 175.800 -0.172 0.000 1.144 117 F CA -1.903 56.021 58.000 -0.127 0.000 0.924 117 F CB 1.418 40.343 39.000 -0.125 0.000 1.181 117 F HN 0.248 nan 8.300 nan 0.000 0.438 118 P HA 0.214 nan 4.420 nan 0.000 0.274 118 P C -2.637 174.557 177.300 -0.176 0.000 1.260 118 P CA -1.253 61.647 63.100 -0.332 0.000 0.793 118 P CB -0.096 31.231 31.700 -0.622 0.000 1.048 119 P HA 0.063 nan 4.420 nan 0.000 0.271 119 P C -0.212 176.971 177.300 -0.195 0.000 1.216 119 P CA -0.034 62.890 63.100 -0.293 0.000 0.771 119 P CB 0.044 31.423 31.700 -0.535 0.000 0.864 120 S N 1.459 117.078 115.700 -0.135 0.000 2.560 120 S HA 0.017 4.487 4.470 -0.001 0.000 0.284 120 S C 1.239 175.790 174.600 -0.082 0.000 1.327 120 S CA -0.041 58.106 58.200 -0.088 0.000 1.055 120 S CB -0.058 63.100 63.200 -0.070 0.000 0.868 120 S HN 0.376 nan 8.310 nan 0.000 0.506 121 S N 2.398 118.067 115.700 -0.051 0.000 2.400 121 S HA -0.234 4.235 4.470 -0.001 0.000 0.234 121 S C 1.607 176.187 174.600 -0.034 0.000 1.049 121 S CA 1.956 60.137 58.200 -0.031 0.000 1.039 121 S CB -0.622 62.569 63.200 -0.016 0.000 0.856 121 S HN 0.895 nan 8.310 nan 0.000 0.465 122 E N 0.854 121.030 120.200 -0.040 0.000 2.076 122 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 122 E C 2.318 178.892 176.600 -0.044 0.000 0.979 122 E CA 0.636 57.014 56.400 -0.035 0.000 0.807 122 E CB -0.207 29.474 29.700 -0.033 0.000 0.761 122 E HN 0.561 nan 8.360 nan 0.000 0.454 123 Q N 0.985 120.747 119.800 -0.063 0.000 2.170 123 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 123 Q C 2.245 178.201 176.000 -0.072 0.000 0.976 123 Q CA 0.896 56.655 55.803 -0.074 0.000 0.858 123 Q CB -0.018 28.659 28.738 -0.102 0.000 0.907 123 Q HN 0.285 nan 8.270 nan 0.000 0.433 124 L N -0.013 121.165 121.223 -0.075 0.000 2.083 124 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 124 L C 2.370 179.226 176.870 -0.024 0.000 1.083 124 L CA 1.587 56.395 54.840 -0.053 0.000 0.752 124 L CB -0.703 41.335 42.059 -0.034 0.000 0.899 124 L HN 0.211 nan 8.230 nan 0.000 0.433 125 T N -2.035 112.505 114.554 -0.022 0.000 2.929 125 T HA -0.131 4.218 4.350 -0.001 0.000 0.271 125 T C 1.855 176.546 174.700 -0.015 0.000 1.085 125 T CA 1.373 63.465 62.100 -0.013 0.000 1.125 125 T CB -0.214 68.646 68.868 -0.013 0.000 0.874 125 T HN 0.235 nan 8.240 nan 0.000 0.494 126 S N 0.102 115.788 115.700 -0.023 0.000 2.603 126 S HA 0.380 4.849 4.470 -0.001 0.000 0.220 126 S C 2.005 176.593 174.600 -0.019 0.000 0.967 126 S CA 0.394 58.581 58.200 -0.022 0.000 0.920 126 S CB -0.190 62.993 63.200 -0.029 0.000 0.773 126 S HN 0.797 nan 8.310 nan 0.000 0.529 127 G N 1.034 109.824 108.800 -0.016 0.000 2.284 127 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.247 127 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.247 127 G C 0.349 175.239 174.900 -0.016 0.000 1.012 127 G CA -0.181 44.914 45.100 -0.009 0.000 0.618 127 G HN 0.834 nan 8.290 nan 0.000 0.521 128 G N -0.235 108.544 108.800 -0.034 0.000 2.477 128 G HA2 0.789 4.749 3.960 -0.001 0.000 0.304 128 G HA3 0.789 4.749 3.960 -0.001 0.000 0.304 128 G C -0.242 174.603 174.900 -0.091 0.000 1.175 128 G CA 0.289 45.358 45.100 -0.051 0.000 0.907 128 G HN 1.655 nan 8.290 nan 0.000 0.509 129 A N 0.348 123.096 122.820 -0.121 0.000 2.414 129 A HA 0.694 5.013 4.320 -0.001 0.000 0.286 129 A C -0.397 177.046 177.584 -0.235 0.000 1.073 129 A CA -0.436 51.462 52.037 -0.231 0.000 0.727 129 A CB 1.594 20.406 19.000 -0.313 0.000 1.215 129 A HN 0.683 nan 8.150 nan 0.000 0.430 130 S N 1.223 116.776 115.700 -0.245 0.000 2.498 130 S HA 0.556 5.025 4.470 -0.001 0.000 0.317 130 S C -0.166 174.290 174.600 -0.241 0.000 1.090 130 S CA -0.386 57.683 58.200 -0.218 0.000 1.089 130 S CB 1.170 64.279 63.200 -0.152 0.000 0.997 130 S HN 0.663 nan 8.310 nan 0.000 0.470 131 V N 4.285 124.035 119.914 -0.273 0.000 2.509 131 V HA 0.538 4.657 4.120 -0.001 0.000 0.284 131 V C -0.159 175.874 176.094 -0.103 0.000 1.047 131 V CA -0.564 61.618 62.300 -0.197 0.000 0.952 131 V CB 1.463 33.102 31.823 -0.306 0.000 0.988 131 V HN 0.607 nan 8.190 nan 0.000 0.469 132 V N 3.324 123.257 119.914 0.031 0.000 2.531 132 V HA 0.434 4.553 4.120 -0.001 0.000 0.301 132 V C -0.441 175.658 176.094 0.008 0.000 1.034 132 V CA -0.438 61.833 62.300 -0.048 0.000 0.865 132 V CB 1.804 33.478 31.823 -0.248 0.000 0.995 132 V HN 1.010 nan 8.190 nan 0.000 0.424 133 c N 5.981 124.560 118.600 -0.035 0.000 2.441 133 c HA 0.776 5.345 4.570 -0.001 0.000 0.318 133 c C -0.893 173.092 174.090 -0.175 0.000 1.222 133 c CA -0.590 55.698 56.329 -0.068 0.000 1.474 133 c CB 0.455 42.939 42.510 -0.044 0.000 2.125 133 c HN 0.688 nan 8.230 nan 0.000 0.479 134 F N 6.063 126.102 119.950 0.149 0.000 2.436 134 F HA 0.623 5.150 4.527 -0.001 0.000 0.340 134 F C -0.033 175.782 175.800 0.025 0.000 1.113 134 F CA -1.153 56.904 58.000 0.094 0.000 1.022 134 F CB 1.193 40.288 39.000 0.159 0.000 1.128 134 F HN 0.143 nan 8.300 nan 0.000 0.466 135 L N 4.697 126.041 121.223 0.201 0.000 2.318 135 L HA 0.426 4.765 4.340 -0.001 0.000 0.277 135 L C -0.559 176.444 176.870 0.222 0.000 1.008 135 L CA -0.417 54.457 54.840 0.057 0.000 0.846 135 L CB 0.871 42.810 42.059 -0.200 0.000 1.220 135 L HN 0.540 nan 8.230 nan 0.000 0.423 136 N N 2.461 121.289 118.700 0.214 0.000 2.370 136 N HA 0.265 5.004 4.740 -0.001 0.000 0.303 136 N C -0.221 175.447 175.510 0.263 0.000 1.103 136 N CA -0.681 52.503 53.050 0.222 0.000 0.848 136 N CB 1.315 39.874 38.487 0.120 0.000 1.235 136 N HN 0.406 nan 8.380 nan 0.000 0.496 137 N N 0.164 118.975 118.700 0.185 0.000 2.652 137 N HA -0.233 4.506 4.740 -0.001 0.000 0.281 137 N C -1.270 174.357 175.510 0.194 0.000 1.084 137 N CA 0.705 53.821 53.050 0.110 0.000 0.775 137 N CB -1.404 37.122 38.487 0.065 0.000 0.923 137 N HN 0.442 nan 8.380 nan 0.000 0.558 138 F N -1.308 118.698 119.950 0.094 0.000 2.593 138 F HA 0.823 5.349 4.527 -0.001 0.000 0.320 138 F C -0.755 175.208 175.800 0.272 0.000 1.060 138 F CA -1.556 56.487 58.000 0.071 0.000 0.940 138 F CB 1.442 40.359 39.000 -0.138 0.000 1.268 138 F HN 0.054 nan 8.300 nan 0.000 0.475 139 Y N 3.099 123.568 120.300 0.282 0.000 2.441 139 Y HA 0.627 5.177 4.550 -0.001 0.000 0.334 139 Y C -2.958 173.274 175.900 0.553 0.000 1.061 139 Y CA -2.227 56.075 58.100 0.337 0.000 1.032 139 Y CB 2.721 41.287 38.460 0.177 0.000 1.266 139 Y HN 0.541 nan 8.280 nan 0.000 0.441 140 P HA 0.252 nan 4.420 nan 0.000 0.301 140 P C -0.160 177.126 177.300 -0.025 0.000 1.309 140 P CA -0.347 62.312 63.100 -0.736 0.000 0.782 140 P CB 1.759 32.955 31.700 -0.841 0.000 1.282 141 K N 0.142 120.347 120.400 -0.325 0.000 1.987 141 K HA -0.202 4.117 4.320 -0.001 0.000 0.216 141 K C 0.509 177.129 176.600 0.034 0.000 1.051 141 K CA 1.681 57.677 56.287 -0.484 0.000 0.942 141 K CB -1.067 30.773 32.500 -1.100 0.000 0.722 141 K HN 0.384 nan 8.250 nan 0.000 0.444 142 D N 0.483 120.828 120.400 -0.092 0.000 2.586 142 D HA 0.016 4.655 4.640 -0.001 0.000 0.234 142 D C -0.570 175.865 176.300 0.225 0.000 1.132 142 D CA 0.928 54.930 54.000 0.003 0.000 0.860 142 D CB 0.181 40.942 40.800 -0.064 0.000 1.159 142 D HN 0.322 nan 8.370 nan 0.000 0.490 143 I N 2.807 123.544 120.570 0.279 0.000 2.800 143 I HA 0.247 4.416 4.170 -0.001 0.000 0.294 143 I C -1.767 174.472 176.117 0.203 0.000 1.538 143 I CA -0.793 60.670 61.300 0.273 0.000 1.010 143 I CB 1.625 39.764 38.000 0.231 0.000 1.381 143 I HN 0.291 nan 8.210 nan 0.000 0.462 144 N N 5.615 124.371 118.700 0.094 0.000 2.399 144 N HA 0.492 5.231 4.740 -0.001 0.000 0.284 144 N C -1.432 174.069 175.510 -0.014 0.000 1.025 144 N CA -0.370 52.717 53.050 0.062 0.000 0.885 144 N CB 2.832 41.346 38.487 0.045 0.000 1.339 144 N HN 0.160 nan 8.380 nan 0.000 0.487 145 V N 2.011 121.907 119.914 -0.030 0.000 2.513 145 V HA 0.432 4.551 4.120 -0.001 0.000 0.299 145 V C 0.154 176.177 176.094 -0.118 0.000 1.035 145 V CA -0.567 61.652 62.300 -0.134 0.000 0.889 145 V CB 2.184 33.895 31.823 -0.186 0.000 0.988 145 V HN 0.485 nan 8.190 nan 0.000 0.440 146 K N 2.659 122.935 120.400 -0.207 0.000 2.375 146 K HA 0.527 4.846 4.320 -0.001 0.000 0.249 146 K C -1.971 174.481 176.600 -0.247 0.000 0.942 146 K CA -0.665 55.548 56.287 -0.123 0.000 0.806 146 K CB 2.075 34.535 32.500 -0.066 0.000 1.227 146 K HN 0.643 nan 8.250 nan 0.000 0.430 147 W N 2.501 123.790 121.300 -0.018 0.000 2.587 147 W HA 0.417 5.077 4.660 -0.001 0.000 0.324 147 W C -0.416 176.081 176.519 -0.036 0.000 1.040 147 W CA -0.631 56.703 57.345 -0.017 0.000 1.222 147 W CB 1.691 31.150 29.460 -0.001 0.000 1.381 147 W HN 0.203 nan 8.180 nan 0.000 0.483 148 K N 4.252 124.782 120.400 0.216 0.000 2.376 148 K HA 0.556 4.875 4.320 -0.001 0.000 0.257 148 K C -0.969 175.638 176.600 0.011 0.000 0.939 148 K CA -0.723 55.605 56.287 0.068 0.000 0.809 148 K CB 1.914 34.410 32.500 -0.007 0.000 1.121 148 K HN 0.371 nan 8.250 nan 0.000 0.425 149 I N 3.274 123.779 120.570 -0.110 0.000 2.382 149 I HA 0.101 4.270 4.170 -0.001 0.000 0.285 149 I C -0.550 175.361 176.117 -0.344 0.000 1.007 149 I CA -0.415 60.674 61.300 -0.351 0.000 1.142 149 I CB 1.442 39.185 38.000 -0.429 0.000 1.289 149 I HN 0.680 nan 8.210 nan 0.000 0.453 150 D N 5.355 125.554 120.400 -0.336 0.000 2.751 150 D HA -0.202 4.437 4.640 -0.001 0.000 0.233 150 D C 1.099 177.325 176.300 -0.124 0.000 1.149 150 D CA 1.744 55.629 54.000 -0.192 0.000 0.682 150 D CB -1.005 39.734 40.800 -0.101 0.000 1.068 150 D HN 1.119 nan 8.370 nan 0.000 0.429 151 G N -1.814 106.916 108.800 -0.117 0.000 2.195 151 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 151 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 151 G C 0.272 175.137 174.900 -0.058 0.000 0.984 151 G CA 0.310 45.365 45.100 -0.074 0.000 0.633 151 G HN 0.649 nan 8.290 nan 0.000 0.525 152 S N 0.694 116.352 115.700 -0.071 0.000 2.474 152 S HA 0.518 4.987 4.470 -0.001 0.000 0.321 152 S C -0.013 174.569 174.600 -0.031 0.000 1.080 152 S CA -0.388 57.782 58.200 -0.050 0.000 1.106 152 S CB 2.017 65.181 63.200 -0.059 0.000 0.984 152 S HN 0.563 nan 8.310 nan 0.000 0.464 153 E N 3.180 123.378 120.200 -0.004 0.000 2.765 153 E HA -0.106 4.243 4.350 -0.001 0.000 0.256 153 E C -0.425 176.196 176.600 0.035 0.000 0.935 153 E CA 0.248 56.666 56.400 0.030 0.000 0.954 153 E CB 0.443 30.160 29.700 0.028 0.000 0.908 153 E HN 0.295 nan 8.360 nan 0.000 0.500 154 R N 3.861 124.411 120.500 0.082 0.000 2.393 154 R HA 0.160 4.499 4.340 -0.001 0.000 0.310 154 R C 0.229 176.580 176.300 0.085 0.000 0.968 154 R CA -0.291 55.842 56.100 0.056 0.000 0.867 154 R CB 1.538 31.851 30.300 0.022 0.000 1.124 154 R HN 0.741 nan 8.270 nan 0.000 0.450 155 Q N 0.490 120.317 119.800 0.045 0.000 2.391 155 Q HA 0.078 4.417 4.340 -0.001 0.000 0.243 155 Q C 0.035 176.051 176.000 0.026 0.000 0.874 155 Q CA 0.058 55.893 55.803 0.054 0.000 0.950 155 Q CB 0.576 29.341 28.738 0.045 0.000 1.103 155 Q HN 0.351 nan 8.270 nan 0.000 0.544 156 N N -0.190 118.509 118.700 -0.001 0.000 2.518 156 N HA 0.216 4.955 4.740 -0.001 0.000 0.283 156 N C 0.607 176.090 175.510 -0.045 0.000 1.119 156 N CA 1.398 54.440 53.050 -0.014 0.000 0.983 156 N CB 1.040 39.520 38.487 -0.011 0.000 1.139 156 N HN 0.273 nan 8.380 nan 0.000 0.465 157 G N 0.832 109.608 108.800 -0.040 0.000 2.184 157 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 157 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 157 G C -0.004 174.837 174.900 -0.098 0.000 0.975 157 G CA 0.538 45.598 45.100 -0.066 0.000 0.642 157 G HN 0.588 nan 8.290 nan 0.000 0.536 158 V N 1.983 121.850 119.914 -0.079 0.000 2.811 158 V HA 0.625 4.744 4.120 -0.001 0.000 0.302 158 V C 0.598 176.698 176.094 0.010 0.000 1.063 158 V CA 0.278 62.545 62.300 -0.054 0.000 1.088 158 V CB 1.704 33.556 31.823 0.049 0.000 0.982 158 V HN 0.567 nan 8.190 nan 0.000 0.485 159 L N 4.398 125.643 121.223 0.037 0.000 2.641 159 L HA 0.554 4.893 4.340 -0.001 0.000 0.261 159 L C -1.476 175.433 176.870 0.066 0.000 0.926 159 L CA -0.344 54.528 54.840 0.054 0.000 0.917 159 L CB 2.221 44.296 42.059 0.026 0.000 1.361 159 L HN 0.638 nan 8.230 nan 0.000 0.417 160 N N 1.937 120.681 118.700 0.074 0.000 2.362 160 N HA 0.709 5.449 4.740 -0.001 0.000 0.299 160 N C -1.177 174.344 175.510 0.019 0.000 1.170 160 N CA -0.373 52.672 53.050 -0.008 0.000 0.825 160 N CB 2.234 40.681 38.487 -0.067 0.000 1.299 160 N HN 0.540 nan 8.380 nan 0.000 0.502 161 S N 0.024 115.655 115.700 -0.115 0.000 2.562 161 S HA 0.480 4.949 4.470 -0.001 0.000 0.274 161 S C -1.935 172.647 174.600 -0.031 0.000 1.160 161 S CA -0.741 57.491 58.200 0.054 0.000 0.933 161 S CB 0.553 63.803 63.200 0.084 0.000 1.100 161 S HN 0.405 nan 8.310 nan 0.000 0.468 162 W N 3.520 124.889 121.300 0.115 0.000 2.606 162 W HA 0.388 5.047 4.660 -0.001 0.000 0.332 162 W C 0.573 177.159 176.519 0.112 0.000 1.052 162 W CA -0.594 56.828 57.345 0.129 0.000 1.223 162 W CB 1.970 31.484 29.460 0.089 0.000 1.383 162 W HN 0.805 nan 8.180 nan 0.000 0.524 163 T N -0.876 113.871 114.554 0.323 0.000 2.847 163 T HA 0.218 4.568 4.350 -0.001 0.000 0.279 163 T C -0.100 174.779 174.700 0.298 0.000 0.984 163 T CA -0.624 61.613 62.100 0.228 0.000 0.988 163 T CB 1.704 70.651 68.868 0.132 0.000 1.040 163 T HN 0.181 nan 8.240 nan 0.000 0.528 164 D N 0.295 120.812 120.400 0.194 0.000 2.340 164 D HA 0.158 4.797 4.640 -0.001 0.000 0.251 164 D C 0.184 176.530 176.300 0.077 0.000 1.080 164 D CA -0.366 53.753 54.000 0.198 0.000 0.971 164 D CB 1.037 41.905 40.800 0.114 0.000 1.137 164 D HN 0.614 nan 8.370 nan 0.000 0.475 165 Q N 1.210 121.000 119.800 -0.016 0.000 2.339 165 Q HA -0.086 4.253 4.340 -0.001 0.000 0.308 165 Q C -0.555 175.327 176.000 -0.196 0.000 1.097 165 Q CA 0.248 55.842 55.803 -0.349 0.000 1.007 165 Q CB 0.311 28.867 28.738 -0.304 0.000 1.051 165 Q HN 0.231 nan 8.270 nan 0.000 0.381 166 D N 1.175 121.445 120.400 -0.217 0.000 2.488 166 D HA -0.068 4.571 4.640 -0.001 0.000 0.238 166 D C 0.842 177.084 176.300 -0.097 0.000 1.138 166 D CA 0.629 54.557 54.000 -0.121 0.000 0.873 166 D CB 0.950 41.684 40.800 -0.110 0.000 1.183 166 D HN 0.573 nan 8.370 nan 0.000 0.458 167 S N 3.295 118.960 115.700 -0.058 0.000 2.428 167 S HA -0.154 4.315 4.470 -0.001 0.000 0.230 167 S C 1.664 176.245 174.600 -0.033 0.000 1.014 167 S CA 0.887 59.064 58.200 -0.038 0.000 0.957 167 S CB -0.047 63.141 63.200 -0.020 0.000 0.784 167 S HN 0.560 nan 8.310 nan 0.000 0.499 168 K N 1.816 122.193 120.400 -0.037 0.000 2.020 168 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 168 K C 1.431 178.004 176.600 -0.044 0.000 1.038 168 K CA 1.671 57.939 56.287 -0.031 0.000 0.947 168 K CB -0.216 32.269 32.500 -0.025 0.000 0.744 168 K HN 0.519 nan 8.250 nan 0.000 0.442 169 D N -1.013 119.352 120.400 -0.059 0.000 2.379 169 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 169 D C -0.249 175.983 176.300 -0.113 0.000 1.065 169 D CA 0.169 54.126 54.000 -0.070 0.000 0.848 169 D CB 0.534 41.304 40.800 -0.051 0.000 0.949 169 D HN 0.127 nan 8.370 nan 0.000 0.509 170 S N -0.752 114.865 115.700 -0.138 0.000 3.698 170 S HA -0.147 4.323 4.470 -0.001 0.000 0.338 170 S C 0.231 174.659 174.600 -0.287 0.000 1.089 170 S CA 0.921 58.998 58.200 -0.204 0.000 0.991 170 S CB -2.621 60.468 63.200 -0.186 0.000 0.909 170 S HN 0.836 nan 8.310 nan 0.000 0.485 171 T N -1.324 113.069 114.554 -0.268 0.000 2.912 171 T HA 0.753 5.102 4.350 -0.001 0.000 0.288 171 T C -0.294 174.156 174.700 -0.417 0.000 1.030 171 T CA -0.806 61.136 62.100 -0.263 0.000 1.020 171 T CB 1.140 69.951 68.868 -0.094 0.000 1.056 171 T HN 0.124 nan 8.240 nan 0.000 0.480 172 Y N 0.541 120.670 120.300 -0.284 0.000 2.316 172 Y HA 0.606 5.155 4.550 -0.001 0.000 0.324 172 Y C 0.988 176.576 175.900 -0.520 0.000 1.267 172 Y CA -0.499 57.342 58.100 -0.431 0.000 1.311 172 Y CB 1.351 39.465 38.460 -0.577 0.000 1.267 172 Y HN 0.748 nan 8.280 nan 0.000 0.516 173 S N 2.306 118.023 115.700 0.030 0.000 2.549 173 S HA 0.604 5.073 4.470 -0.001 0.000 0.280 173 S C -1.222 173.562 174.600 0.306 0.000 1.109 173 S CA -0.933 57.422 58.200 0.258 0.000 0.905 173 S CB 1.764 65.040 63.200 0.126 0.000 1.081 173 S HN 0.613 nan 8.310 nan 0.000 0.477 174 M N 2.756 122.545 119.600 0.314 0.000 2.393 174 M HA 0.487 4.967 4.480 -0.001 0.000 0.299 174 M C -0.807 175.505 176.300 0.020 0.000 1.103 174 M CA -0.475 54.782 55.300 -0.073 0.000 0.910 174 M CB 1.934 34.263 32.600 -0.452 0.000 1.659 174 M HN 0.719 nan 8.290 nan 0.000 0.445 175 S N 2.929 118.629 115.700 0.000 0.000 2.508 175 S HA 0.578 5.047 4.470 -0.001 0.000 0.284 175 S C -0.858 173.744 174.600 0.002 0.000 1.192 175 S CA -0.346 57.952 58.200 0.163 0.000 1.070 175 S CB 1.419 64.746 63.200 0.211 0.000 1.004 175 S HN 0.698 nan 8.310 nan 0.000 0.493 176 S N 2.651 118.382 115.700 0.053 0.000 2.594 176 S HA 0.668 5.137 4.470 -0.001 0.000 0.296 176 S C -1.254 173.469 174.600 0.205 0.000 1.124 176 S CA -0.495 57.775 58.200 0.117 0.000 1.011 176 S CB 1.283 64.566 63.200 0.139 0.000 1.016 176 S HN 0.833 nan 8.310 nan 0.000 0.485 177 T N 4.944 119.578 114.554 0.133 0.000 2.906 177 T HA 0.374 4.723 4.350 -0.001 0.000 0.302 177 T C -0.835 173.779 174.700 -0.144 0.000 1.002 177 T CA -0.396 61.703 62.100 -0.002 0.000 0.988 177 T CB 0.912 69.767 68.868 -0.021 0.000 0.972 177 T HN 0.530 nan 8.240 nan 0.000 0.447 178 L N 3.544 124.520 121.223 -0.411 0.000 2.350 178 L HA 0.742 5.082 4.340 -0.001 0.000 0.275 178 L C -0.338 176.330 176.870 -0.337 0.000 1.099 178 L CA 0.508 55.021 54.840 -0.545 0.000 0.808 178 L CB 1.171 42.574 42.059 -1.093 0.000 1.149 178 L HN 0.577 nan 8.230 nan 0.000 0.442 179 T N 5.973 120.388 114.554 -0.232 0.000 2.928 179 T HA 0.644 4.993 4.350 -0.001 0.000 0.296 179 T C -0.447 174.185 174.700 -0.113 0.000 1.000 179 T CA -0.351 61.654 62.100 -0.159 0.000 0.989 179 T CB 1.028 69.829 68.868 -0.111 0.000 1.005 179 T HN 0.500 nan 8.240 nan 0.000 0.442 180 L N 1.370 122.539 121.223 -0.091 0.000 2.161 180 L HA 0.780 5.119 4.340 -0.001 0.000 0.248 180 L C 0.470 177.332 176.870 -0.013 0.000 1.088 180 L CA -1.323 53.500 54.840 -0.028 0.000 0.987 180 L CB 1.527 43.604 42.059 0.031 0.000 1.563 180 L HN 0.647 nan 8.230 nan 0.000 0.472 181 T N -3.593 110.978 114.554 0.029 0.000 2.929 181 T HA 0.285 4.635 4.350 -0.001 0.000 0.284 181 T C 0.584 175.331 174.700 0.078 0.000 1.014 181 T CA -0.745 61.375 62.100 0.033 0.000 1.051 181 T CB 1.991 70.879 68.868 0.034 0.000 1.028 181 T HN 0.601 nan 8.240 nan 0.000 0.485 182 K N 0.843 121.281 120.400 0.063 0.000 2.034 182 K HA -0.231 4.089 4.320 -0.001 0.000 0.214 182 K C 1.382 178.075 176.600 0.157 0.000 1.051 182 K CA 2.400 58.752 56.287 0.109 0.000 0.931 182 K CB -0.302 32.238 32.500 0.066 0.000 0.715 182 K HN 0.703 nan 8.250 nan 0.000 0.446 183 D N -0.028 120.431 120.400 0.099 0.000 2.219 183 D HA -0.152 4.487 4.640 -0.001 0.000 0.205 183 D C 1.854 178.209 176.300 0.091 0.000 0.970 183 D CA 0.859 54.905 54.000 0.078 0.000 0.851 183 D CB -0.084 40.744 40.800 0.046 0.000 0.943 183 D HN 0.309 nan 8.370 nan 0.000 0.488 184 E N 0.512 120.787 120.200 0.125 0.000 2.072 184 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 184 E C 1.967 178.737 176.600 0.283 0.000 0.982 184 E CA 0.703 57.207 56.400 0.172 0.000 0.803 184 E CB -0.503 29.283 29.700 0.145 0.000 0.755 184 E HN 0.366 nan 8.360 nan 0.000 0.453 185 Y N 1.472 121.861 120.300 0.148 0.000 2.089 185 Y HA -0.073 4.476 4.550 -0.001 0.000 0.282 185 Y C 1.789 177.830 175.900 0.235 0.000 1.139 185 Y CA 2.215 60.436 58.100 0.202 0.000 1.123 185 Y CB -0.271 38.221 38.460 0.052 0.000 0.980 185 Y HN 0.068 nan 8.280 nan 0.000 0.493 186 E N -0.027 120.223 120.200 0.084 0.000 2.510 186 E HA -0.151 4.199 4.350 -0.001 0.000 0.202 186 E C 1.738 178.292 176.600 -0.077 0.000 1.072 186 E CA 0.134 56.508 56.400 -0.043 0.000 0.883 186 E CB -0.068 29.672 29.700 0.066 0.000 0.818 186 E HN 0.395 nan 8.360 nan 0.000 0.548 187 R N -0.124 120.328 120.500 -0.080 0.000 2.334 187 R HA 0.070 4.409 4.340 -0.001 0.000 0.216 187 R C -0.028 175.962 176.300 -0.516 0.000 0.905 187 R CA 0.206 56.157 56.100 -0.248 0.000 1.064 187 R CB 0.430 30.580 30.300 -0.251 0.000 1.046 187 R HN 0.120 nan 8.270 nan 0.000 0.508 188 H N -1.752 117.249 119.070 -0.116 0.000 2.895 188 H HA 0.219 4.774 4.556 -0.001 0.000 0.373 188 H C -0.293 174.886 175.328 -0.248 0.000 1.174 188 H CA -0.725 55.196 56.048 -0.213 0.000 1.144 188 H CB 2.139 31.706 29.762 -0.326 0.000 1.793 188 H HN -0.088 nan 8.280 nan 0.000 0.551 189 N N -0.269 118.340 118.700 -0.152 0.000 2.510 189 N HA -0.045 4.694 4.740 -0.001 0.000 0.186 189 N C 0.107 175.511 175.510 -0.177 0.000 1.051 189 N CA 0.333 53.316 53.050 -0.112 0.000 0.877 189 N CB 0.755 39.201 38.487 -0.070 0.000 1.183 189 N HN 0.271 nan 8.380 nan 0.000 0.443 190 S N 0.309 115.797 115.700 -0.353 0.000 2.520 190 S HA 0.415 4.885 4.470 -0.001 0.000 0.324 190 S C -1.559 172.728 174.600 -0.522 0.000 1.069 190 S CA -0.514 57.487 58.200 -0.332 0.000 1.121 190 S CB -0.317 62.763 63.200 -0.199 0.000 0.971 190 S HN 0.097 nan 8.310 nan 0.000 0.463 191 Y N 2.555 122.601 120.300 -0.424 0.000 2.360 191 Y HA 0.587 5.136 4.550 -0.002 0.000 0.337 191 Y C 0.694 176.421 175.900 -0.288 0.000 1.039 191 Y CA -0.489 57.382 58.100 -0.381 0.000 1.109 191 Y CB 2.329 40.418 38.460 -0.617 0.000 1.201 191 Y HN 0.471 nan 8.280 nan 0.000 0.458 192 T N 1.597 116.218 114.554 0.112 0.000 2.956 192 T HA 0.341 4.690 4.350 -0.001 0.000 0.312 192 T C -1.706 172.949 174.700 -0.075 0.000 1.151 192 T CA -0.731 61.375 62.100 0.010 0.000 1.024 192 T CB 1.218 70.056 68.868 -0.050 0.000 1.140 192 T HN 0.737 nan 8.240 nan 0.000 0.473 193 c N 3.676 122.083 118.600 -0.322 0.000 2.407 193 c HA 0.608 5.177 4.570 -0.001 0.000 0.328 193 c C -0.536 173.286 174.090 -0.446 0.000 1.137 193 c CA -0.391 55.482 56.329 -0.760 0.000 1.390 193 c CB -0.746 41.116 42.510 -1.080 0.000 1.989 193 c HN 0.944 nan 8.230 nan 0.000 0.432 194 E N 3.550 123.522 120.200 -0.381 0.000 2.191 194 E HA 0.646 4.995 4.350 -0.001 0.000 0.274 194 E C -0.466 175.995 176.600 -0.231 0.000 0.948 194 E CA -0.392 55.867 56.400 -0.235 0.000 0.802 194 E CB 1.992 31.598 29.700 -0.157 0.000 1.137 194 E HN 0.819 nan 8.360 nan 0.000 0.397 195 A N 2.424 125.139 122.820 -0.175 0.000 2.285 195 A HA 0.403 4.722 4.320 -0.001 0.000 0.310 195 A C -0.501 177.032 177.584 -0.085 0.000 1.266 195 A CA -0.677 51.264 52.037 -0.160 0.000 0.832 195 A CB 0.877 19.757 19.000 -0.200 0.000 1.163 195 A HN 0.480 nan 8.150 nan 0.000 0.499 196 T N 3.631 118.153 114.554 -0.054 0.000 2.781 196 T HA 0.393 4.743 4.350 -0.001 0.000 0.305 196 T C -0.430 174.305 174.700 0.057 0.000 1.001 196 T CA 0.089 62.187 62.100 -0.005 0.000 0.950 196 T CB -0.186 68.673 68.868 -0.015 0.000 0.955 196 T HN 0.699 nan 8.240 nan 0.000 0.471 197 H N 2.369 121.410 119.070 -0.047 0.000 2.747 197 H HA 0.287 4.842 4.556 -0.001 0.000 0.371 197 H C 1.059 176.391 175.328 0.007 0.000 1.161 197 H CA -0.806 55.228 56.048 -0.022 0.000 1.167 197 H CB 1.797 31.538 29.762 -0.034 0.000 1.732 197 H HN 0.591 nan 8.280 nan 0.000 0.544 198 K N 1.253 121.352 120.400 -0.501 0.000 2.218 198 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 198 K C 1.056 177.584 176.600 -0.120 0.000 1.046 198 K CA 2.140 58.256 56.287 -0.285 0.000 0.933 198 K CB -0.236 32.087 32.500 -0.295 0.000 0.728 198 K HN 0.585 nan 8.250 nan 0.000 0.454 199 T N -2.007 112.537 114.554 -0.017 0.000 3.025 199 T HA -0.027 4.323 4.350 -0.001 0.000 0.270 199 T C 0.924 175.683 174.700 0.099 0.000 1.126 199 T CA 0.613 62.805 62.100 0.153 0.000 1.105 199 T CB -0.026 69.054 68.868 0.353 0.000 0.884 199 T HN 0.204 nan 8.240 nan 0.000 0.522 200 S N -0.712 115.028 115.700 0.068 0.000 2.625 200 S HA 0.508 4.977 4.470 -0.001 0.000 0.271 200 S C 0.883 175.493 174.600 0.017 0.000 1.161 200 S CA -0.080 58.143 58.200 0.039 0.000 0.820 200 S CB 1.535 64.761 63.200 0.043 0.000 1.137 200 S HN 0.368 nan 8.310 nan 0.000 0.470 201 T N -0.570 113.989 114.554 0.009 0.000 3.033 201 T HA 0.190 4.539 4.350 -0.001 0.000 0.248 201 T C 0.838 175.537 174.700 -0.002 0.000 1.040 201 T CA 0.736 62.836 62.100 -0.000 0.000 1.133 201 T CB -0.598 68.269 68.868 -0.002 0.000 0.895 201 T HN 0.786 nan 8.240 nan 0.000 0.465 202 S N 3.233 118.933 115.700 0.000 0.000 2.455 202 S HA 0.474 4.943 4.470 -0.001 0.000 0.278 202 S C -2.737 171.859 174.600 -0.007 0.000 1.216 202 S CA -1.347 56.850 58.200 -0.005 0.000 1.055 202 S CB 0.238 63.436 63.200 -0.004 0.000 0.939 202 S HN 0.162 nan 8.310 nan 0.000 0.494 203 P HA 0.160 nan 4.420 nan 0.000 0.268 203 P C -0.460 176.818 177.300 -0.036 0.000 1.208 203 P CA -0.210 62.872 63.100 -0.029 0.000 0.777 203 P CB 0.306 31.979 31.700 -0.045 0.000 0.875 204 I N 1.614 122.155 120.570 -0.048 0.000 2.325 204 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 204 I C -0.212 175.854 176.117 -0.084 0.000 1.019 204 I CA -0.568 60.699 61.300 -0.055 0.000 1.302 204 I CB 0.877 38.844 38.000 -0.055 0.000 1.401 204 I HN -0.042 nan 8.210 nan 0.000 0.485 205 V N 6.668 126.539 119.914 -0.072 0.000 2.588 205 V HA 0.501 4.620 4.120 -0.001 0.000 0.304 205 V C -0.167 175.883 176.094 -0.074 0.000 1.042 205 V CA -0.828 61.419 62.300 -0.089 0.000 0.877 205 V CB 2.040 33.819 31.823 -0.074 0.000 0.996 205 V HN 0.560 nan 8.190 nan 0.000 0.425 206 K N 2.778 123.123 120.400 -0.093 0.000 2.371 206 K HA 0.859 5.178 4.320 -0.001 0.000 0.251 206 K C -0.502 176.081 176.600 -0.029 0.000 0.934 206 K CA -0.362 55.892 56.287 -0.054 0.000 0.798 206 K CB 2.254 34.716 32.500 -0.064 0.000 1.204 206 K HN 0.981 nan 8.250 nan 0.000 0.427 207 S N 0.960 116.679 115.700 0.033 0.000 2.615 207 S HA 0.847 5.316 4.470 -0.001 0.000 0.269 207 S C -1.174 173.529 174.600 0.172 0.000 1.161 207 S CA -0.924 57.303 58.200 0.045 0.000 0.817 207 S CB 1.224 64.407 63.200 -0.029 0.000 1.131 207 S HN 0.495 nan 8.310 nan 0.000 0.467 208 F N -0.840 119.166 119.950 0.093 0.000 2.693 208 F HA 0.733 5.259 4.527 -0.001 0.000 0.309 208 F C -1.503 174.377 175.800 0.133 0.000 1.129 208 F CA -1.018 57.035 58.000 0.087 0.000 0.948 208 F CB 0.763 39.811 39.000 0.080 0.000 1.315 208 F HN 0.539 nan 8.300 nan 0.000 0.447 209 N N 1.564 120.446 118.700 0.302 0.000 2.443 209 N HA 0.414 5.153 4.740 -0.001 0.000 0.295 209 N C -0.983 174.785 175.510 0.430 0.000 1.076 209 N CA -0.805 52.371 53.050 0.210 0.000 0.919 209 N CB 2.039 40.590 38.487 0.107 0.000 1.176 209 N HN 0.883 nan 8.380 nan 0.000 0.487 210 R N 0.576 121.288 120.500 0.353 0.000 2.459 210 R HA 0.346 4.685 4.340 -0.001 0.000 0.281 210 R C -0.077 176.329 176.300 0.176 0.000 1.050 210 R CA -0.192 56.120 56.100 0.353 0.000 1.055 210 R CB 0.481 30.950 30.300 0.282 0.000 1.045 210 R HN 0.746 nan 8.270 nan 0.000 0.495 211 N N -1.022 117.769 118.700 0.152 0.000 2.965 211 N HA -0.285 4.455 4.740 -0.001 0.000 0.232 211 N C -1.067 174.488 175.510 0.076 0.000 0.913 211 N CA 1.459 54.565 53.050 0.093 0.000 0.981 211 N CB -0.653 37.874 38.487 0.067 0.000 1.077 211 N HN 0.893 nan 8.380 nan 0.000 0.589 212 E N 0.763 121.020 120.200 0.095 0.000 2.204 212 E HA 0.679 5.028 4.350 -0.001 0.000 0.276 212 E C -0.663 175.977 176.600 0.067 0.000 0.974 212 E CA -0.627 55.818 56.400 0.075 0.000 0.815 212 E CB 1.993 31.742 29.700 0.082 0.000 1.119 212 E HN 0.270 nan 8.360 nan 0.000 0.393 213 C N 0.000 119.327 119.300 0.045 0.000 2.653 213 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 213 C CA 0.000 59.037 59.018 0.032 0.000 1.963 213 C CB 0.000 27.754 27.740 0.023 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568