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 2fee_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 2 I N 0.552 121.107 120.570 -0.025 0.000 2.668 2 I HA 0.172 4.343 4.170 0.002 0.000 0.285 2 I C 0.480 176.581 176.117 -0.027 0.000 1.168 2 I CA -0.709 60.579 61.300 -0.020 0.000 1.424 2 I CB 0.144 38.132 38.000 -0.021 0.000 1.377 2 I HN 0.294 nan 8.210 nan 0.000 0.560 3 V N 7.458 127.365 119.914 -0.011 0.000 2.370 3 V HA 0.425 4.546 4.120 0.002 0.000 0.283 3 V C 0.288 176.383 176.094 0.000 0.000 1.023 3 V CA -0.775 61.522 62.300 -0.006 0.000 0.857 3 V CB 1.245 33.070 31.823 0.004 0.000 0.985 3 V HN 0.425 nan 8.190 nan 0.000 0.443 4 L N 4.110 125.331 121.223 -0.004 0.000 2.343 4 L HA 0.729 5.070 4.340 0.002 0.000 0.275 4 L C 0.092 176.979 176.870 0.027 0.000 1.056 4 L CA -0.212 54.627 54.840 -0.000 0.000 0.804 4 L CB 1.602 43.635 42.059 -0.043 0.000 1.203 4 L HN 0.625 nan 8.230 nan 0.000 0.440 5 T N 1.108 115.686 114.554 0.041 0.000 2.985 5 T HA 0.262 4.613 4.350 0.002 0.000 0.315 5 T C -0.550 174.195 174.700 0.074 0.000 1.001 5 T CA -0.771 61.361 62.100 0.054 0.000 1.016 5 T CB 1.107 70.002 68.868 0.046 0.000 0.993 5 T HN 0.464 nan 8.240 nan 0.000 0.454 6 Q N 1.531 121.385 119.800 0.089 0.000 2.313 6 Q HA 0.298 4.639 4.340 0.002 0.000 0.266 6 Q C 1.170 177.233 176.000 0.105 0.000 0.989 6 Q CA -0.364 55.515 55.803 0.127 0.000 0.890 6 Q CB 1.358 30.188 28.738 0.154 0.000 1.200 6 Q HN 0.662 nan 8.270 nan 0.000 0.396 7 S N 3.282 119.050 115.700 0.115 0.000 2.326 7 S HA 0.017 4.488 4.470 0.002 0.000 0.211 7 S C -1.478 173.163 174.600 0.069 0.000 1.031 7 S CA 0.230 58.480 58.200 0.083 0.000 0.985 7 S CB -0.657 62.591 63.200 0.079 0.000 0.961 7 S HN 0.506 nan 8.310 nan 0.000 0.436 8 P HA 0.275 nan 4.420 nan 0.000 0.267 8 P C -0.125 177.206 177.300 0.053 0.000 1.209 8 P CA 0.235 63.370 63.100 0.058 0.000 0.763 8 P CB 0.958 32.696 31.700 0.065 0.000 0.816 9 A N 3.978 126.817 122.820 0.032 0.000 1.855 9 A HA 0.084 4.405 4.320 0.002 0.000 0.213 9 A C 0.689 178.277 177.584 0.005 0.000 1.195 9 A CA 1.366 53.413 52.037 0.017 0.000 0.610 9 A CB -0.476 18.526 19.000 0.004 0.000 0.837 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 I N -0.938 119.636 120.570 0.006 0.000 2.828 10 I HA 0.559 4.730 4.170 0.002 0.000 0.302 10 I C -0.263 175.871 176.117 0.028 0.000 1.101 10 I CA -0.410 60.895 61.300 0.008 0.000 1.031 10 I CB 2.163 40.156 38.000 -0.011 0.000 1.231 10 I HN 0.545 nan 8.210 nan 0.000 0.427 11 M N 1.013 120.640 119.600 0.045 0.000 2.578 11 M HA 0.776 5.257 4.480 0.002 0.000 0.276 11 M C -1.650 174.699 176.300 0.081 0.000 1.245 11 M CA -0.491 54.844 55.300 0.059 0.000 0.871 11 M CB 2.381 35.017 32.600 0.060 0.000 1.722 11 M HN 0.374 nan 8.290 nan 0.000 0.473 12 S N 0.826 116.581 115.700 0.092 0.000 2.536 12 S HA 1.000 5.471 4.470 0.002 0.000 0.298 12 S C -1.159 173.489 174.600 0.080 0.000 1.083 12 S CA -0.596 57.674 58.200 0.117 0.000 0.995 12 S CB 1.996 65.315 63.200 0.198 0.000 1.058 12 S HN 0.995 nan 8.310 nan 0.000 0.488 13 A N 1.245 124.102 122.820 0.061 0.000 2.512 13 A HA 0.749 5.070 4.320 0.002 0.000 0.294 13 A C -0.546 177.042 177.584 0.007 0.000 1.054 13 A CA -0.577 51.478 52.037 0.029 0.000 0.756 13 A CB 0.572 19.586 19.000 0.024 0.000 1.293 13 A HN 1.137 nan 8.150 nan 0.000 0.395 14 A N 3.394 126.207 122.820 -0.011 0.000 2.425 14 A HA 0.671 4.992 4.320 0.002 0.000 0.249 14 A C -2.323 175.245 177.584 -0.026 0.000 1.084 14 A CA -1.098 50.921 52.037 -0.031 0.000 0.781 14 A CB -0.630 18.347 19.000 -0.038 0.000 1.019 14 A HN 0.544 nan 8.150 nan 0.000 0.490 15 P HA 0.175 nan 4.420 nan 0.000 0.263 15 P C 0.687 177.969 177.300 -0.029 0.000 1.168 15 P CA 2.210 65.295 63.100 -0.025 0.000 0.759 15 P CB 0.273 31.959 31.700 -0.023 0.000 0.782 16 G N 1.190 109.968 108.800 -0.035 0.000 2.417 16 G HA2 -0.112 3.849 3.960 0.002 0.000 0.291 16 G HA3 -0.112 3.849 3.960 0.002 0.000 0.291 16 G C -0.608 174.266 174.900 -0.043 0.000 1.094 16 G CA -0.086 44.989 45.100 -0.042 0.000 1.146 16 G HN 0.709 nan 8.290 nan 0.000 0.519 17 D N -0.622 119.747 120.400 -0.052 0.000 2.655 17 D HA 0.458 5.099 4.640 0.002 0.000 0.229 17 D C -0.362 175.900 176.300 -0.063 0.000 1.229 17 D CA -0.795 53.177 54.000 -0.047 0.000 0.807 17 D CB 1.205 41.986 40.800 -0.032 0.000 1.514 17 D HN 0.160 nan 8.370 nan 0.000 0.444 18 K N 1.963 122.329 120.400 -0.056 0.000 2.273 18 K HA 0.473 4.794 4.320 0.002 0.000 0.287 18 K C -0.983 175.583 176.600 -0.057 0.000 1.089 18 K CA -0.514 55.733 56.287 -0.067 0.000 0.909 18 K CB 0.513 32.979 32.500 -0.057 0.000 1.123 18 K HN 0.219 nan 8.250 nan 0.000 0.473 19 V N 2.985 122.855 119.914 -0.074 0.000 2.513 19 V HA 0.472 4.593 4.120 0.002 0.000 0.299 19 V C -0.480 175.575 176.094 -0.065 0.000 1.035 19 V CA -0.831 61.439 62.300 -0.050 0.000 0.889 19 V CB 1.835 33.636 31.823 -0.036 0.000 0.988 19 V HN 0.772 nan 8.190 nan 0.000 0.440 20 T N 5.524 120.057 114.554 -0.036 0.000 3.143 20 T HA 0.506 4.857 4.350 0.002 0.000 0.312 20 T C -0.445 174.253 174.700 -0.003 0.000 0.986 20 T CA -0.573 61.500 62.100 -0.045 0.000 1.024 20 T CB 1.220 70.064 68.868 -0.039 0.000 1.030 20 T HN 0.716 nan 8.240 nan 0.000 0.448 21 M N 1.136 120.734 119.600 -0.004 0.000 2.478 21 M HA 0.672 5.153 4.480 0.002 0.000 0.327 21 M C -0.377 176.012 176.300 0.148 0.000 1.187 21 M CA -0.586 54.767 55.300 0.088 0.000 1.022 21 M CB 0.878 33.574 32.600 0.160 0.000 1.629 21 M HN 0.288 nan 8.290 nan 0.000 0.461 22 T N 0.301 114.975 114.554 0.201 0.000 2.852 22 T HA 0.428 4.779 4.350 0.002 0.000 0.281 22 T C -0.549 174.380 174.700 0.382 0.000 0.993 22 T CA -0.456 61.790 62.100 0.243 0.000 0.933 22 T CB 1.173 70.132 68.868 0.152 0.000 1.187 22 T HN 0.860 nan 8.240 nan 0.000 0.559 23 c N 2.390 121.177 118.600 0.313 0.000 2.993 23 c HA 0.399 4.970 4.570 0.002 0.000 0.298 23 c C -0.209 173.979 174.090 0.163 0.000 0.906 23 c CA -0.693 55.758 56.329 0.203 0.000 1.090 23 c CB -1.441 41.111 42.510 0.070 0.000 1.656 23 c HN 0.811 nan 8.230 nan 0.000 0.648 24 S N 2.558 118.334 115.700 0.126 0.000 2.549 24 S HA 0.621 5.092 4.470 0.002 0.000 0.279 24 S C 0.398 175.042 174.600 0.074 0.000 1.321 24 S CA 0.214 58.474 58.200 0.100 0.000 1.054 24 S CB 1.188 64.431 63.200 0.072 0.000 0.899 24 S HN 1.163 nan 8.310 nan 0.000 0.497 25 A N 1.965 124.830 122.820 0.076 0.000 2.340 25 A HA 0.627 4.948 4.320 0.002 0.000 0.331 25 A C 1.154 178.761 177.584 0.038 0.000 1.140 25 A CA -0.490 51.578 52.037 0.051 0.000 0.801 25 A CB 0.846 19.885 19.000 0.065 0.000 1.234 25 A HN 0.842 nan 8.150 nan 0.000 0.469 26 S N 0.980 116.695 115.700 0.025 0.000 2.406 26 S HA 0.030 4.501 4.470 0.002 0.000 0.228 26 S C 1.028 175.641 174.600 0.022 0.000 1.020 26 S CA 1.498 59.711 58.200 0.020 0.000 0.965 26 S CB -0.197 63.011 63.200 0.013 0.000 0.798 26 S HN 0.605 nan 8.310 nan 0.000 0.488 27 S N 0.042 115.757 115.700 0.024 0.000 2.855 27 S HA 0.645 5.116 4.470 0.002 0.000 0.308 27 S C -0.513 174.110 174.600 0.039 0.000 1.077 27 S CA -0.718 57.499 58.200 0.028 0.000 0.896 27 S CB 1.548 64.764 63.200 0.026 0.000 1.339 27 S HN 0.326 nan 8.310 nan 0.000 0.602 28 S N 1.331 117.056 115.700 0.041 0.000 2.499 28 S HA 0.606 5.077 4.470 0.002 0.000 0.279 28 S C -0.560 174.080 174.600 0.067 0.000 1.219 28 S CA -0.616 57.616 58.200 0.054 0.000 1.062 28 S CB 0.718 63.942 63.200 0.041 0.000 0.978 28 S HN 0.554 nan 8.310 nan 0.000 0.489 29 V N 1.249 121.227 119.914 0.106 0.000 2.876 29 V HA 0.961 5.082 4.120 0.002 0.000 0.312 29 V C -0.369 175.801 176.094 0.128 0.000 1.085 29 V CA -0.987 61.363 62.300 0.083 0.000 0.945 29 V CB 1.840 33.668 31.823 0.008 0.000 1.017 29 V HN 0.799 nan 8.190 nan 0.000 0.428 30 S N 1.438 117.159 115.700 0.035 0.000 2.566 30 S HA 0.762 5.233 4.470 0.002 0.000 0.298 30 S C -0.794 173.752 174.600 -0.090 0.000 1.083 30 S CA -0.750 57.430 58.200 -0.033 0.000 0.978 30 S CB 0.915 64.132 63.200 0.028 0.000 1.073 30 S HN 1.380 nan 8.310 nan 0.000 0.491 31 Y N 0.274 120.547 120.300 -0.045 0.000 2.982 31 Y HA -0.216 4.335 4.550 0.001 0.000 0.192 31 Y C 0.508 176.139 175.900 -0.449 0.000 1.397 31 Y CA 0.365 58.394 58.100 -0.119 0.000 0.844 31 Y CB -1.751 36.720 38.460 0.019 0.000 1.290 31 Y HN 0.789 nan 8.280 nan 0.000 0.408 32 I N -0.711 119.524 120.570 -0.559 0.000 2.764 32 I HA 0.556 4.727 4.170 0.002 0.000 0.294 32 I C 0.503 176.238 176.117 -0.636 0.000 1.045 32 I CA -0.562 60.285 61.300 -0.754 0.000 1.340 32 I CB 0.957 38.438 38.000 -0.866 0.000 1.436 32 I HN 0.193 nan 8.210 nan 0.000 0.567 33 H N 2.100 121.025 119.070 -0.242 0.000 2.731 33 H HA 0.443 5.000 4.556 0.001 0.000 0.368 33 H C -1.753 173.298 175.328 -0.461 0.000 1.168 33 H CA -0.637 55.303 56.048 -0.181 0.000 1.181 33 H CB 1.259 30.932 29.762 -0.147 0.000 1.743 33 H HN 0.676 nan 8.280 nan 0.000 0.547 34 W N 1.133 122.330 121.300 -0.172 0.000 2.739 34 W HA 0.415 5.077 4.660 0.003 0.000 0.331 34 W C -1.110 175.288 176.519 -0.202 0.000 1.049 34 W CA -0.597 56.701 57.345 -0.078 0.000 1.234 34 W CB 1.036 30.547 29.460 0.085 0.000 1.404 34 W HN 0.389 nan 8.180 nan 0.000 0.477 35 Y N 1.257 121.897 120.300 0.568 0.000 2.376 35 Y HA 0.323 4.874 4.550 0.002 0.000 0.340 35 Y C 0.144 176.275 175.900 0.384 0.000 0.965 35 Y CA -1.402 56.967 58.100 0.448 0.000 1.078 35 Y CB 1.769 40.446 38.460 0.363 0.000 1.193 35 Y HN 0.344 nan 8.280 nan 0.000 0.452 36 Q N 3.676 123.614 119.800 0.231 0.000 2.322 36 Q HA 0.235 4.576 4.340 0.002 0.000 0.256 36 Q C -1.053 174.876 176.000 -0.119 0.000 0.960 36 Q CA -0.629 55.095 55.803 -0.132 0.000 0.934 36 Q CB 1.021 29.277 28.738 -0.803 0.000 1.200 36 Q HN 0.779 nan 8.270 nan 0.000 0.435 37 Q N 4.311 124.048 119.800 -0.106 0.000 2.394 37 Q HA 0.277 4.618 4.340 0.002 0.000 0.259 37 Q C -1.115 174.793 176.000 -0.153 0.000 1.021 37 Q CA -0.504 55.270 55.803 -0.049 0.000 0.805 37 Q CB 1.037 29.863 28.738 0.147 0.000 1.226 37 Q HN 0.536 nan 8.270 nan 0.000 0.476 38 K N 1.264 121.577 120.400 -0.144 0.000 2.138 38 K HA 0.207 4.528 4.320 0.002 0.000 0.251 38 K C -0.091 176.464 176.600 -0.075 0.000 1.015 38 K CA -0.302 55.911 56.287 -0.122 0.000 0.917 38 K CB 0.882 33.323 32.500 -0.097 0.000 1.021 38 K HN 0.450 nan 8.250 nan 0.000 0.485 39 S N 0.855 116.516 115.700 -0.065 0.000 2.555 39 S HA 0.125 4.596 4.470 0.002 0.000 0.293 39 S C 0.874 175.453 174.600 -0.034 0.000 1.248 39 S CA 0.986 59.160 58.200 -0.044 0.000 1.096 39 S CB -0.347 62.828 63.200 -0.041 0.000 0.881 39 S HN 0.848 nan 8.310 nan 0.000 0.498 40 G N 3.110 111.893 108.800 -0.028 0.000 2.198 40 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 40 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 40 G C 0.148 175.032 174.900 -0.027 0.000 1.025 40 G CA 0.524 45.608 45.100 -0.026 0.000 0.769 40 G HN 0.901 nan 8.290 nan 0.000 0.507 41 T N -1.024 113.512 114.554 -0.031 0.000 2.901 41 T HA 0.638 4.989 4.350 0.002 0.000 0.293 41 T C 0.614 175.294 174.700 -0.033 0.000 1.084 41 T CA 0.512 62.595 62.100 -0.029 0.000 1.008 41 T CB 1.371 70.225 68.868 -0.024 0.000 1.170 41 T HN 0.521 nan 8.240 nan 0.000 0.509 42 S N 4.205 119.888 115.700 -0.028 0.000 2.575 42 S HA 0.209 4.680 4.470 0.002 0.000 0.295 42 S C -2.305 172.281 174.600 -0.023 0.000 1.267 42 S CA -0.518 57.663 58.200 -0.033 0.000 1.074 42 S CB 0.090 63.280 63.200 -0.016 0.000 0.829 42 S HN 0.557 nan 8.310 nan 0.000 0.497 43 P HA 0.120 nan 4.420 nan 0.000 0.265 43 P C -0.382 176.961 177.300 0.072 0.000 1.187 43 P CA 0.155 63.258 63.100 0.005 0.000 0.766 43 P CB 0.416 32.063 31.700 -0.090 0.000 0.820 44 K N 1.885 122.379 120.400 0.157 0.000 2.316 44 K HA 0.385 4.706 4.320 0.002 0.000 0.251 44 K C -0.009 176.906 176.600 0.526 0.000 0.934 44 K CA -0.974 55.471 56.287 0.263 0.000 0.802 44 K CB 2.117 34.724 32.500 0.179 0.000 1.171 44 K HN 0.304 nan 8.250 nan 0.000 0.426 45 R N 2.120 122.972 120.500 0.587 0.000 2.401 45 R HA 0.018 4.359 4.340 0.002 0.000 0.299 45 R C -0.079 176.598 176.300 0.628 0.000 1.064 45 R CA 0.261 56.709 56.100 0.579 0.000 1.000 45 R CB 0.460 31.003 30.300 0.406 0.000 0.973 45 R HN 0.754 nan 8.270 nan 0.000 0.438 46 W N 4.034 125.395 121.300 0.102 0.000 3.653 46 W HA 0.239 4.900 4.660 0.001 0.000 0.226 46 W C 0.120 176.672 176.519 0.054 0.000 0.999 46 W CA -0.207 57.157 57.345 0.033 0.000 2.473 46 W CB 0.414 29.861 29.460 -0.022 0.000 1.228 46 W HN 0.366 nan 8.180 nan 0.000 0.616 47 I N 0.950 121.692 120.570 0.287 0.000 2.498 47 I HA 0.242 4.413 4.170 0.002 0.000 0.301 47 I C -0.891 175.435 176.117 0.348 0.000 0.984 47 I CA -0.893 60.512 61.300 0.174 0.000 1.204 47 I CB 1.551 39.641 38.000 0.150 0.000 1.362 47 I HN 0.016 nan 8.210 nan 0.000 0.471 48 Y N 1.485 121.914 120.300 0.215 0.000 2.625 48 Y HA 0.415 4.967 4.550 0.002 0.000 0.338 48 Y C -0.737 175.364 175.900 0.336 0.000 1.123 48 Y CA -1.723 56.596 58.100 0.364 0.000 1.046 48 Y CB 0.763 39.358 38.460 0.224 0.000 1.299 48 Y HN 0.554 nan 8.280 nan 0.000 0.464 49 D N 2.160 122.954 120.400 0.656 0.000 2.803 49 D HA -0.192 4.449 4.640 0.002 0.000 0.233 49 D C 0.523 177.047 176.300 0.374 0.000 1.182 49 D CA 1.826 56.125 54.000 0.498 0.000 0.726 49 D CB -1.171 39.890 40.800 0.435 0.000 0.987 49 D HN 0.989 nan 8.370 nan 0.000 0.412 50 T N -2.502 112.180 114.554 0.214 0.000 10.235 50 T HA -0.331 4.020 4.350 0.002 0.000 0.395 50 T C 0.866 175.695 174.700 0.216 0.000 1.613 50 T CA 2.543 64.777 62.100 0.223 0.000 2.565 50 T CB -1.225 67.789 68.868 0.242 0.000 2.818 50 T HN 1.065 nan 8.240 nan 0.000 1.101 51 S N -1.451 114.315 115.700 0.110 0.000 3.844 51 S HA 0.237 4.708 4.470 0.002 0.000 0.115 51 S C -0.802 173.706 174.600 -0.152 0.000 0.843 51 S CA -0.827 57.370 58.200 -0.005 0.000 0.892 51 S CB -0.153 63.059 63.200 0.019 0.000 1.080 51 S HN 0.540 nan 8.310 nan 0.000 0.700 52 K N 2.220 122.393 120.400 -0.377 0.000 2.263 52 K HA 0.521 4.842 4.320 0.002 0.000 0.272 52 K C -0.274 175.966 176.600 -0.599 0.000 1.033 52 K CA -0.613 55.349 56.287 -0.541 0.000 0.884 52 K CB 1.336 33.392 32.500 -0.741 0.000 1.107 52 K HN 0.355 nan 8.250 nan 0.000 0.460 53 L N 3.291 124.319 121.223 -0.325 0.000 2.534 53 L HA 0.027 4.368 4.340 0.002 0.000 0.271 53 L C 0.485 177.245 176.870 -0.183 0.000 1.178 53 L CA 0.221 54.893 54.840 -0.280 0.000 0.907 53 L CB -0.113 41.803 42.059 -0.238 0.000 1.164 53 L HN 0.667 nan 8.230 nan 0.000 0.482 54 T N 2.133 116.629 114.554 -0.096 0.000 2.932 54 T HA -0.045 4.306 4.350 0.002 0.000 0.312 54 T C 0.679 175.352 174.700 -0.045 0.000 1.071 54 T CA -0.248 61.909 62.100 0.095 0.000 1.128 54 T CB 0.893 69.835 68.868 0.123 0.000 0.984 54 T HN 0.709 nan 8.240 nan 0.000 0.549 55 S N 1.560 117.271 115.700 0.020 0.000 2.702 55 S HA 0.233 4.704 4.470 0.002 0.000 0.314 55 S C 1.592 176.163 174.600 -0.047 0.000 1.244 55 S CA 1.025 59.219 58.200 -0.011 0.000 1.058 55 S CB -0.847 62.364 63.200 0.018 0.000 0.783 55 S HN 1.228 nan 8.310 nan 0.000 0.503 56 G N 3.346 112.105 108.800 -0.067 0.000 2.399 56 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 56 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 56 G C 0.165 174.967 174.900 -0.162 0.000 1.096 56 G CA -0.205 44.855 45.100 -0.068 0.000 0.650 56 G HN 1.351 nan 8.290 nan 0.000 0.512 57 V N 4.474 124.153 119.914 -0.391 0.000 2.506 57 V HA 0.258 4.378 4.120 0.002 0.000 0.296 57 V C -1.167 174.773 176.094 -0.257 0.000 1.004 57 V CA -0.125 61.778 62.300 -0.663 0.000 1.150 57 V CB 0.193 31.373 31.823 -1.072 0.000 0.911 57 V HN 0.361 nan 8.190 nan 0.000 0.476 58 P HA -0.090 nan 4.420 nan 0.000 0.264 58 P C 0.998 178.347 177.300 0.082 0.000 1.156 58 P CA 0.380 63.534 63.100 0.089 0.000 0.756 58 P CB 0.263 32.119 31.700 0.261 0.000 0.764 59 V N 2.402 122.330 119.914 0.022 0.000 3.241 59 V HA -0.198 3.923 4.120 0.002 0.000 0.269 59 V C 1.831 177.916 176.094 -0.015 0.000 1.151 59 V CA 1.582 63.877 62.300 -0.008 0.000 1.158 59 V CB -1.547 30.262 31.823 -0.023 0.000 0.764 59 V HN 0.556 nan 8.190 nan 0.000 0.508 60 R N -0.832 119.655 120.500 -0.021 0.000 2.323 60 R HA 0.175 4.516 4.340 0.002 0.000 0.198 60 R C 0.357 176.504 176.300 -0.255 0.000 0.988 60 R CA 0.231 56.247 56.100 -0.140 0.000 1.041 60 R CB -0.392 29.793 30.300 -0.191 0.000 0.926 60 R HN 0.451 nan 8.270 nan 0.000 0.476 61 F N 1.243 121.126 119.950 -0.111 0.000 2.399 61 F HA 0.402 4.930 4.527 0.002 0.000 0.328 61 F C 0.411 176.106 175.800 -0.175 0.000 1.084 61 F CA -0.245 57.665 58.000 -0.149 0.000 1.053 61 F CB 1.895 40.784 39.000 -0.185 0.000 1.209 61 F HN 0.092 nan 8.300 nan 0.000 0.502 62 S N 0.936 116.641 115.700 0.008 0.000 2.548 62 S HA 0.761 5.232 4.470 0.002 0.000 0.278 62 S C -0.951 173.567 174.600 -0.136 0.000 1.150 62 S CA -0.688 57.468 58.200 -0.074 0.000 0.907 62 S CB 1.213 64.364 63.200 -0.081 0.000 1.108 62 S HN 1.006 nan 8.310 nan 0.000 0.459 63 G N 0.811 109.545 108.800 -0.111 0.000 2.644 63 G HA2 0.904 4.865 3.960 0.002 0.000 0.307 63 G HA3 0.904 4.865 3.960 0.002 0.000 0.307 63 G C -0.378 174.523 174.900 0.001 0.000 1.250 63 G CA -0.352 44.692 45.100 -0.093 0.000 0.996 63 G HN 2.097 nan 8.290 nan 0.000 0.489 64 S N -2.120 113.635 115.700 0.091 0.000 2.631 64 S HA 0.777 5.248 4.470 0.002 0.000 0.267 64 S C 0.015 174.686 174.600 0.119 0.000 1.096 64 S CA 0.424 58.679 58.200 0.090 0.000 0.911 64 S CB 0.686 63.891 63.200 0.008 0.000 1.175 64 S HN 2.812 nan 8.310 nan 0.000 0.478 65 G N -0.139 108.625 108.800 -0.061 0.000 2.566 65 G HA2 0.489 4.450 3.960 0.002 0.000 0.599 65 G HA3 0.489 4.450 3.960 0.002 0.000 0.599 65 G C -0.360 174.117 174.900 -0.704 0.000 1.292 65 G CA 0.173 45.080 45.100 -0.322 0.000 0.922 65 G HN 2.737 nan 8.290 nan 0.000 0.514 66 S N -2.158 112.907 115.700 -1.058 0.000 2.633 66 S HA 0.813 5.284 4.470 0.002 0.000 0.271 66 S C 1.267 175.526 174.600 -0.568 0.000 1.112 66 S CA 0.704 58.296 58.200 -1.013 0.000 0.828 66 S CB 1.103 64.075 63.200 -0.380 0.000 1.086 66 S HN 3.158 nan 8.310 nan 0.000 0.461 67 G N 1.104 109.787 108.800 -0.195 0.000 5.266 67 G HA2 -0.345 3.616 3.960 0.002 0.000 0.262 67 G HA3 -0.345 3.616 3.960 0.002 0.000 0.262 67 G C 0.856 175.783 174.900 0.044 0.000 1.359 67 G CA 1.461 46.541 45.100 -0.034 0.000 0.955 67 G HN 1.847 nan 8.290 nan 0.000 0.754 68 T N -0.264 114.281 114.554 -0.015 0.000 3.058 68 T HA 0.561 4.912 4.350 0.002 0.000 0.278 68 T C 0.022 174.756 174.700 0.056 0.000 0.974 68 T CA 1.717 63.840 62.100 0.038 0.000 0.893 68 T CB -0.165 68.710 68.868 0.011 0.000 1.138 68 T HN 1.556 nan 8.240 nan 0.000 0.529 69 S N 0.427 116.113 115.700 -0.024 0.000 2.584 69 S HA 0.685 5.156 4.470 0.002 0.000 0.280 69 S C -1.951 172.556 174.600 -0.156 0.000 1.162 69 S CA -0.566 57.635 58.200 0.002 0.000 0.951 69 S CB 0.737 63.919 63.200 -0.029 0.000 1.108 69 S HN 0.193 nan 8.310 nan 0.000 0.464 70 Y N 1.438 121.802 120.300 0.107 0.000 2.790 70 Y HA 0.847 5.398 4.550 0.002 0.000 0.323 70 Y C 0.273 176.331 175.900 0.263 0.000 1.230 70 Y CA -0.243 57.964 58.100 0.179 0.000 1.121 70 Y CB 2.029 40.629 38.460 0.233 0.000 1.328 70 Y HN 0.971 nan 8.280 nan 0.000 0.514 71 S N 0.380 116.364 115.700 0.474 0.000 2.556 71 S HA 0.498 4.969 4.470 0.002 0.000 0.280 71 S C -2.162 172.305 174.600 -0.221 0.000 1.141 71 S CA -0.843 57.474 58.200 0.194 0.000 0.883 71 S CB 0.846 64.090 63.200 0.073 0.000 1.103 71 S HN 0.795 nan 8.310 nan 0.000 0.453 72 L N 2.523 123.271 121.223 -0.793 0.000 2.343 72 L HA 0.859 5.200 4.340 0.002 0.000 0.275 72 L C -0.773 175.851 176.870 -0.410 0.000 1.056 72 L CA 0.064 54.352 54.840 -0.920 0.000 0.804 72 L CB 1.817 42.991 42.059 -1.475 0.000 1.203 72 L HN 1.011 nan 8.230 nan 0.000 0.440 73 T N 4.622 119.010 114.554 -0.278 0.000 2.952 73 T HA 0.518 4.869 4.350 0.002 0.000 0.305 73 T C -0.670 173.903 174.700 -0.212 0.000 1.064 73 T CA -0.311 61.675 62.100 -0.189 0.000 1.008 73 T CB 1.426 70.210 68.868 -0.141 0.000 1.078 73 T HN 0.360 nan 8.240 nan 0.000 0.459 74 I N 2.594 123.014 120.570 -0.250 0.000 2.437 74 I HA 0.350 4.521 4.170 0.002 0.000 0.279 74 I C -0.161 175.801 176.117 -0.258 0.000 1.028 74 I CA -0.740 60.325 61.300 -0.391 0.000 1.142 74 I CB 0.995 38.693 38.000 -0.503 0.000 1.266 74 I HN 0.438 nan 8.210 nan 0.000 0.461 75 N N 4.293 122.859 118.700 -0.223 0.000 2.401 75 N HA 0.234 4.975 4.740 0.002 0.000 0.255 75 N C -0.667 174.750 175.510 -0.155 0.000 1.110 75 N CA 0.604 53.563 53.050 -0.153 0.000 0.949 75 N CB 0.381 38.798 38.487 -0.116 0.000 1.110 75 N HN 0.597 nan 8.380 nan 0.000 0.490 76 T N 1.798 116.278 114.554 -0.123 0.000 2.340 76 T HA -0.232 4.119 4.350 0.002 0.000 0.534 76 T C 0.141 174.754 174.700 -0.145 0.000 0.845 76 T CA 0.257 62.292 62.100 -0.107 0.000 2.838 76 T CB -1.003 67.815 68.868 -0.084 0.000 1.755 76 T HN 0.557 nan 8.240 nan 0.000 0.500 77 M N 2.235 121.762 119.600 -0.122 0.000 2.167 77 M HA 0.266 4.747 4.480 0.002 0.000 0.300 77 M C 0.559 176.825 176.300 -0.058 0.000 1.171 77 M CA 0.497 55.730 55.300 -0.112 0.000 1.171 77 M CB 0.448 33.012 32.600 -0.060 0.000 1.396 77 M HN 0.532 nan 8.290 nan 0.000 0.466 78 E N 0.056 120.249 120.200 -0.011 0.000 2.440 78 E HA 0.445 4.796 4.350 0.002 0.000 0.263 78 E C 0.170 176.795 176.600 0.043 0.000 0.938 78 E CA -0.243 56.170 56.400 0.022 0.000 0.831 78 E CB 1.081 30.809 29.700 0.048 0.000 1.456 78 E HN 0.756 nan 8.360 nan 0.000 0.427 79 A N 0.820 123.663 122.820 0.039 0.000 1.825 79 A HA -0.200 4.121 4.320 0.002 0.000 0.214 79 A C 1.512 179.133 177.584 0.061 0.000 1.206 79 A CA 2.077 54.135 52.037 0.034 0.000 0.609 79 A CB -1.028 17.985 19.000 0.022 0.000 0.851 79 A HN 0.699 nan 8.150 nan 0.000 0.445 80 E N -0.409 119.840 120.200 0.081 0.000 2.516 80 E HA -0.199 4.152 4.350 0.002 0.000 0.206 80 E C 0.411 177.114 176.600 0.172 0.000 1.107 80 E CA 1.299 57.765 56.400 0.110 0.000 0.903 80 E CB -0.359 29.417 29.700 0.125 0.000 0.838 80 E HN 0.560 nan 8.360 nan 0.000 0.574 81 D N 0.501 121.015 120.400 0.190 0.000 2.366 81 D HA 0.182 4.823 4.640 0.002 0.000 0.205 81 D C 0.147 176.619 176.300 0.286 0.000 1.022 81 D CA 0.412 54.603 54.000 0.319 0.000 0.868 81 D CB 0.384 41.337 40.800 0.254 0.000 0.953 81 D HN 0.345 nan 8.370 nan 0.000 0.514 82 A N 0.333 123.236 122.820 0.139 0.000 2.440 82 A HA 0.646 4.967 4.320 0.002 0.000 0.251 82 A C 0.312 177.868 177.584 -0.046 0.000 1.089 82 A CA 0.579 52.654 52.037 0.065 0.000 0.779 82 A CB 0.212 19.230 19.000 0.029 0.000 1.022 82 A HN 0.264 nan 8.150 nan 0.000 0.492 83 A N 1.474 124.186 122.820 -0.181 0.000 2.396 83 A HA 0.621 4.942 4.320 0.002 0.000 0.291 83 A C -0.404 176.834 177.584 -0.576 0.000 1.021 83 A CA -0.117 51.705 52.037 -0.359 0.000 0.563 83 A CB -0.188 18.556 19.000 -0.426 0.000 1.507 83 A HN 1.174 nan 8.150 nan 0.000 0.646 84 T N 1.097 115.271 114.554 -0.633 0.000 2.786 84 T HA 0.613 4.964 4.350 0.002 0.000 0.283 84 T C -1.366 172.901 174.700 -0.721 0.000 0.992 84 T CA 0.200 61.929 62.100 -0.618 0.000 0.954 84 T CB 0.389 68.987 68.868 -0.451 0.000 0.934 84 T HN 0.382 nan 8.240 nan 0.000 0.440 85 Y N 2.238 122.463 120.300 -0.126 0.000 2.353 85 Y HA 0.408 4.959 4.550 0.001 0.000 0.340 85 Y C -0.389 175.555 175.900 0.073 0.000 0.972 85 Y CA -1.068 57.089 58.100 0.094 0.000 1.157 85 Y CB 0.643 39.241 38.460 0.229 0.000 1.157 85 Y HN 0.603 nan 8.280 nan 0.000 0.495 86 Y N 2.783 123.352 120.300 0.448 0.000 2.342 86 Y HA 0.358 4.909 4.550 0.002 0.000 0.338 86 Y C 0.584 176.635 175.900 0.251 0.000 0.965 86 Y CA -1.462 56.845 58.100 0.346 0.000 1.159 86 Y CB 0.647 39.320 38.460 0.355 0.000 1.157 86 Y HN 0.695 nan 8.280 nan 0.000 0.486 87 c N 2.803 121.368 118.600 -0.058 0.000 2.656 87 c HA 0.614 5.185 4.570 0.002 0.000 0.391 87 c C -0.183 173.749 174.090 -0.263 0.000 1.300 87 c CA -0.462 55.419 56.329 -0.748 0.000 2.302 87 c CB 0.893 42.590 42.510 -1.356 0.000 2.655 87 c HN 0.878 nan 8.230 nan 0.000 0.656 88 Q N 1.789 121.354 119.800 -0.392 0.000 2.327 88 Q HA 0.380 4.721 4.340 0.002 0.000 0.265 88 Q C -1.463 174.321 176.000 -0.361 0.000 0.993 88 Q CA -0.032 55.554 55.803 -0.362 0.000 0.885 88 Q CB 2.154 30.647 28.738 -0.408 0.000 1.379 88 Q HN 1.022 nan 8.270 nan 0.000 0.408 89 Q N 1.876 121.476 119.800 -0.333 0.000 2.215 89 Q HA 0.573 4.914 4.340 0.002 0.000 0.256 89 Q C -0.638 175.330 176.000 -0.054 0.000 0.972 89 Q CA -0.465 55.199 55.803 -0.233 0.000 0.889 89 Q CB 1.548 30.167 28.738 -0.198 0.000 1.281 89 Q HN 0.675 nan 8.270 nan 0.000 0.456 90 W N 1.699 122.938 121.300 -0.102 0.000 0.964 90 W HA 0.242 4.902 4.660 -0.001 0.000 0.236 90 W C 0.107 176.643 176.519 0.029 0.000 0.808 90 W CA -0.179 57.160 57.345 -0.009 0.000 1.603 90 W CB 0.437 29.933 29.460 0.061 0.000 0.931 90 W HN 0.963 nan 8.180 nan 0.000 0.416 91 S N -0.420 115.413 115.700 0.223 0.000 2.377 91 S HA 0.074 4.545 4.470 0.002 0.000 0.223 91 S C 0.883 175.592 174.600 0.181 0.000 1.030 91 S CA 0.919 59.218 58.200 0.166 0.000 0.970 91 S CB -0.015 63.244 63.200 0.098 0.000 0.830 91 S HN -0.043 nan 8.310 nan 0.000 0.473 92 S N 0.249 116.051 115.700 0.171 0.000 2.718 92 S HA 0.589 5.059 4.470 0.002 0.000 0.300 92 S C -0.876 173.880 174.600 0.261 0.000 1.117 92 S CA -0.689 57.617 58.200 0.177 0.000 1.002 92 S CB 1.123 64.381 63.200 0.097 0.000 1.092 92 S HN 0.638 nan 8.310 nan 0.000 0.542 93 H N 1.322 120.479 119.070 0.146 0.000 2.538 93 H HA 0.562 5.119 4.556 0.002 0.000 0.353 93 H C -2.513 172.845 175.328 0.050 0.000 1.109 93 H CA -1.506 54.629 56.048 0.144 0.000 1.192 93 H CB 0.976 30.875 29.762 0.228 0.000 1.555 93 H HN 0.384 nan 8.280 nan 0.000 0.518 94 P HA 0.121 nan 4.420 nan 0.000 0.277 94 P C -0.899 176.070 177.300 -0.552 0.000 1.240 94 P CA -0.828 61.722 63.100 -0.916 0.000 0.798 94 P CB 1.187 32.487 31.700 -0.667 0.000 0.979 95 Q N 1.184 120.491 119.800 -0.822 0.000 2.428 95 Q HA 0.251 4.592 4.340 0.002 0.000 0.276 95 Q C -0.039 175.668 176.000 -0.488 0.000 1.059 95 Q CA 0.252 55.602 55.803 -0.754 0.000 0.923 95 Q CB -0.934 26.995 28.738 -1.349 0.000 1.283 95 Q HN 0.626 nan 8.270 nan 0.000 0.447 96 T N -1.799 112.515 114.554 -0.401 0.000 2.883 96 T HA 0.772 5.123 4.350 0.002 0.000 0.301 96 T C -0.707 173.798 174.700 -0.324 0.000 1.158 96 T CA -0.802 61.162 62.100 -0.227 0.000 1.007 96 T CB 0.806 69.599 68.868 -0.126 0.000 1.186 96 T HN 0.392 nan 8.240 nan 0.000 0.499 97 F N -0.047 119.843 119.950 -0.101 0.000 2.523 97 F HA 0.722 5.249 4.527 0.001 0.000 0.329 97 F C 1.253 177.046 175.800 -0.011 0.000 1.061 97 F CA -0.770 57.203 58.000 -0.045 0.000 0.967 97 F CB 1.701 40.668 39.000 -0.056 0.000 1.218 97 F HN 1.001 nan 8.300 nan 0.000 0.480 98 G N -0.094 108.833 108.800 0.211 0.000 2.562 98 G HA2 0.386 4.347 3.960 0.002 0.000 0.275 98 G HA3 0.386 4.347 3.960 0.002 0.000 0.275 98 G C 0.965 176.003 174.900 0.230 0.000 1.196 98 G CA -0.253 44.934 45.100 0.145 0.000 0.908 98 G HN 0.911 nan 8.290 nan 0.000 0.524 99 G N -0.648 108.241 108.800 0.149 0.000 2.503 99 G HA2 0.356 4.317 3.960 0.002 0.000 0.221 99 G HA3 0.356 4.317 3.960 0.002 0.000 0.221 99 G C 1.069 176.069 174.900 0.167 0.000 1.131 99 G CA 1.236 46.419 45.100 0.137 0.000 0.756 99 G HN 2.132 nan 8.290 nan 0.000 0.572 100 G N -2.962 105.887 108.800 0.082 0.000 2.674 100 G HA2 0.290 4.250 3.960 0.002 0.000 0.686 100 G HA3 0.290 4.250 3.960 0.002 0.000 0.686 100 G C -0.686 174.140 174.900 -0.123 0.000 1.195 100 G CA -0.275 44.666 45.100 -0.266 0.000 0.776 100 G HN 0.686 nan 8.290 nan 0.000 0.654 101 T N 1.648 116.130 114.554 -0.121 0.000 2.840 101 T HA 0.524 4.875 4.350 0.002 0.000 0.287 101 T C 0.102 174.755 174.700 -0.077 0.000 0.991 101 T CA -0.607 61.487 62.100 -0.010 0.000 0.964 101 T CB 1.673 70.620 68.868 0.132 0.000 0.954 101 T HN 0.670 nan 8.240 nan 0.000 0.438 102 K N 3.222 123.579 120.400 -0.071 0.000 2.276 102 K HA 0.463 4.784 4.320 0.002 0.000 0.285 102 K C -0.824 175.764 176.600 -0.019 0.000 1.062 102 K CA -0.703 55.530 56.287 -0.090 0.000 0.918 102 K CB 0.489 32.949 32.500 -0.067 0.000 1.055 102 K HN 0.354 nan 8.250 nan 0.000 0.477 103 L N 4.656 125.861 121.223 -0.030 0.000 2.265 103 L HA 0.287 4.628 4.340 0.002 0.000 0.289 103 L C -0.997 175.901 176.870 0.045 0.000 1.033 103 L CA 0.262 55.139 54.840 0.062 0.000 0.814 103 L CB 1.050 43.222 42.059 0.190 0.000 1.203 103 L HN 0.629 nan 8.230 nan 0.000 0.423 104 E N 5.542 125.784 120.200 0.071 0.000 2.199 104 E HA 0.330 4.681 4.350 0.002 0.000 0.265 104 E C -0.597 176.058 176.600 0.092 0.000 0.882 104 E CA -0.774 55.675 56.400 0.082 0.000 0.759 104 E CB 2.053 31.830 29.700 0.128 0.000 1.148 104 E HN 0.551 nan 8.360 nan 0.000 0.412 105 I N 4.197 124.802 120.570 0.057 0.000 2.996 105 I HA -0.133 4.038 4.170 0.002 0.000 0.285 105 I C 0.641 176.774 176.117 0.027 0.000 1.173 105 I CA 0.370 61.684 61.300 0.023 0.000 1.396 105 I CB -0.455 37.532 38.000 -0.021 0.000 1.470 105 I HN 0.382 nan 8.210 nan 0.000 0.586 106 L N 8.663 129.901 121.223 0.024 0.000 2.483 106 L HA 0.189 4.530 4.340 0.002 0.000 0.276 106 L C 0.538 177.210 176.870 -0.329 0.000 1.213 106 L CA 0.360 55.155 54.840 -0.075 0.000 0.843 106 L CB 0.182 42.256 42.059 0.025 0.000 1.107 106 L HN 0.714 nan 8.230 nan 0.000 0.487 107 R N 3.545 123.604 120.500 -0.735 0.000 2.781 107 R HA 0.787 5.128 4.340 0.002 0.000 0.268 107 R C -1.226 174.806 176.300 -0.447 0.000 1.047 107 R CA -0.558 55.211 56.100 -0.552 0.000 0.925 107 R CB 0.622 30.622 30.300 -0.501 0.000 1.246 107 R HN 0.625 nan 8.270 nan 0.000 0.456 108 A N 1.173 123.859 122.820 -0.224 0.000 2.498 108 A HA 0.182 4.503 4.320 0.002 0.000 0.239 108 A C -0.583 176.993 177.584 -0.013 0.000 1.068 108 A CA 0.033 52.020 52.037 -0.084 0.000 0.766 108 A CB -0.299 18.678 19.000 -0.038 0.000 1.003 108 A HN 0.627 nan 8.150 nan 0.000 0.497 109 D N 0.255 120.718 120.400 0.104 0.000 2.390 109 D HA 0.432 5.073 4.640 0.002 0.000 0.236 109 D C 0.178 176.618 176.300 0.234 0.000 1.189 109 D CA 1.633 55.781 54.000 0.246 0.000 0.887 109 D CB 0.629 41.557 40.800 0.214 0.000 1.198 109 D HN 0.796 nan 8.370 nan 0.000 0.444 110 A N 0.668 123.697 122.820 0.350 0.000 2.402 110 A HA 0.664 4.985 4.320 0.002 0.000 0.291 110 A C -0.401 177.424 177.584 0.403 0.000 1.051 110 A CA -0.653 51.560 52.037 0.293 0.000 0.716 110 A CB 1.204 20.337 19.000 0.222 0.000 1.223 110 A HN 0.569 nan 8.150 nan 0.000 0.425 111 A N 3.491 126.499 122.820 0.314 0.000 2.445 111 A HA 0.645 4.966 4.320 0.002 0.000 0.242 111 A C -2.464 175.229 177.584 0.181 0.000 1.075 111 A CA -0.976 51.249 52.037 0.314 0.000 0.777 111 A CB -0.492 18.623 19.000 0.191 0.000 1.013 111 A HN 0.517 nan 8.150 nan 0.000 0.493 112 P HA 0.250 nan 4.420 nan 0.000 0.282 112 P C -0.448 176.859 177.300 0.012 0.000 1.262 112 P CA -0.035 63.061 63.100 -0.008 0.000 0.773 112 P CB 0.638 32.153 31.700 -0.310 0.000 0.879 113 T N 2.653 117.239 114.554 0.054 0.000 3.842 113 T HA 0.151 4.502 4.350 0.002 0.000 0.267 113 T C 0.579 175.301 174.700 0.037 0.000 1.173 113 T CA -0.275 61.852 62.100 0.045 0.000 1.142 113 T CB -0.814 68.092 68.868 0.064 0.000 1.191 113 T HN 0.092 nan 8.240 nan 0.000 0.895 114 V N 2.928 122.839 119.914 -0.006 0.000 2.572 114 V HA 0.218 4.339 4.120 0.002 0.000 0.291 114 V C 0.663 176.739 176.094 -0.031 0.000 1.039 114 V CA -0.073 62.210 62.300 -0.028 0.000 1.055 114 V CB 0.911 32.680 31.823 -0.089 0.000 0.969 114 V HN 0.715 nan 8.190 nan 0.000 0.482 115 S N 4.781 120.476 115.700 -0.009 0.000 2.521 115 S HA 0.703 5.174 4.470 0.002 0.000 0.295 115 S C -0.591 173.833 174.600 -0.293 0.000 1.098 115 S CA -0.437 57.671 58.200 -0.154 0.000 0.999 115 S CB 1.752 64.958 63.200 0.011 0.000 1.034 115 S HN 0.660 nan 8.310 nan 0.000 0.483 116 I N 2.679 122.926 120.570 -0.539 0.000 2.569 116 I HA 0.639 4.810 4.170 0.002 0.000 0.296 116 I C -1.894 173.715 176.117 -0.847 0.000 1.028 116 I CA -1.034 59.998 61.300 -0.447 0.000 1.082 116 I CB 1.130 39.016 38.000 -0.189 0.000 1.264 116 I HN 0.563 nan 8.210 nan 0.000 0.429 117 F N 6.777 126.524 119.950 -0.339 0.000 2.529 117 F HA 0.530 5.058 4.527 0.002 0.000 0.320 117 F C -2.352 173.119 175.800 -0.549 0.000 1.118 117 F CA -2.081 55.657 58.000 -0.436 0.000 0.915 117 F CB 1.732 40.502 39.000 -0.384 0.000 1.161 117 F HN 0.232 nan 8.300 nan 0.000 0.445 118 P HA 0.285 nan 4.420 nan 0.000 0.285 118 P C -2.611 174.615 177.300 -0.124 0.000 1.259 118 P CA -1.555 61.331 63.100 -0.357 0.000 0.794 118 P CB 0.259 31.831 31.700 -0.213 0.000 0.940 119 P HA -0.031 nan 4.420 nan 0.000 0.263 119 P C 0.317 177.564 177.300 -0.089 0.000 1.175 119 P CA 0.348 63.324 63.100 -0.207 0.000 0.761 119 P CB 0.130 31.578 31.700 -0.421 0.000 0.794 120 S N 1.291 116.940 115.700 -0.084 0.000 2.589 120 S HA 0.052 4.523 4.470 0.002 0.000 0.265 120 S C 1.514 176.109 174.600 -0.008 0.000 1.342 120 S CA 0.310 58.486 58.200 -0.039 0.000 1.005 120 S CB 0.280 63.449 63.200 -0.052 0.000 0.909 120 S HN 0.485 nan 8.310 nan 0.000 0.555 121 S N 1.112 116.821 115.700 0.014 0.000 2.383 121 S HA -0.142 4.329 4.470 0.002 0.000 0.227 121 S C 1.322 175.931 174.600 0.015 0.000 1.026 121 S CA 1.142 59.360 58.200 0.030 0.000 0.981 121 S CB -0.849 62.373 63.200 0.037 0.000 0.818 121 S HN 0.836 nan 8.310 nan 0.000 0.472 122 E N 1.497 121.697 120.200 -0.001 0.000 2.152 122 E HA -0.031 4.320 4.350 0.002 0.000 0.192 122 E C 2.138 178.729 176.600 -0.015 0.000 0.983 122 E CA 0.820 57.217 56.400 -0.006 0.000 0.818 122 E CB -0.392 29.301 29.700 -0.011 0.000 0.758 122 E HN 0.663 nan 8.360 nan 0.000 0.467 123 Q N 0.277 120.060 119.800 -0.030 0.000 2.226 123 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 123 Q C 1.827 177.808 176.000 -0.032 0.000 0.975 123 Q CA 0.931 56.708 55.803 -0.045 0.000 0.866 123 Q CB 0.056 28.748 28.738 -0.078 0.000 0.915 123 Q HN 0.354 nan 8.270 nan 0.000 0.440 124 L N -0.734 120.483 121.223 -0.010 0.000 2.209 124 L HA -0.039 4.302 4.340 0.002 0.000 0.207 124 L C 1.883 178.769 176.870 0.025 0.000 1.094 124 L CA 0.722 55.575 54.840 0.022 0.000 0.790 124 L CB -0.040 42.059 42.059 0.067 0.000 0.932 124 L HN 0.032 nan 8.230 nan 0.000 0.447 125 T N -0.576 113.988 114.554 0.017 0.000 3.438 125 T HA -0.082 4.269 4.350 0.002 0.000 0.263 125 T C 1.168 175.871 174.700 0.006 0.000 1.199 125 T CA 1.046 63.154 62.100 0.013 0.000 1.019 125 T CB -0.202 68.671 68.868 0.009 0.000 0.942 125 T HN 0.305 nan 8.240 nan 0.000 0.562 126 S N -1.241 114.461 115.700 0.004 0.000 2.700 126 S HA 0.410 4.881 4.470 0.002 0.000 0.272 126 S C 1.419 176.019 174.600 -0.001 0.000 1.052 126 S CA -0.115 58.084 58.200 -0.002 0.000 1.317 126 S CB 1.026 64.219 63.200 -0.012 0.000 1.212 126 S HN 0.543 nan 8.310 nan 0.000 0.675 127 G N 1.367 110.172 108.800 0.008 0.000 2.136 127 G HA2 -0.089 3.872 3.960 0.002 0.000 0.242 127 G HA3 -0.089 3.872 3.960 0.002 0.000 0.242 127 G C 0.197 175.098 174.900 0.000 0.000 0.989 127 G CA -0.056 45.053 45.100 0.014 0.000 0.682 127 G HN 0.931 nan 8.290 nan 0.000 0.522 128 G N -1.231 107.556 108.800 -0.022 0.000 2.473 128 G HA2 0.915 4.876 3.960 0.002 0.000 0.321 128 G HA3 0.915 4.876 3.960 0.002 0.000 0.321 128 G C -0.405 174.435 174.900 -0.101 0.000 1.200 128 G CA -0.172 44.895 45.100 -0.055 0.000 0.963 128 G HN 1.712 nan 8.290 nan 0.000 0.483 129 A N 0.738 123.454 122.820 -0.173 0.000 2.611 129 A HA 0.657 4.978 4.320 0.002 0.000 0.282 129 A C -0.272 177.083 177.584 -0.381 0.000 1.114 129 A CA -0.497 51.334 52.037 -0.344 0.000 0.800 129 A CB 0.866 19.519 19.000 -0.579 0.000 1.325 129 A HN 0.789 nan 8.150 nan 0.000 0.411 130 S N 1.145 116.653 115.700 -0.319 0.000 2.457 130 S HA 0.496 4.967 4.470 0.002 0.000 0.289 130 S C 0.056 174.454 174.600 -0.336 0.000 1.163 130 S CA -0.531 57.489 58.200 -0.301 0.000 1.078 130 S CB 1.365 64.440 63.200 -0.209 0.000 0.987 130 S HN 0.631 nan 8.310 nan 0.000 0.482 131 V N 4.397 124.069 119.914 -0.404 0.000 2.348 131 V HA 0.281 4.402 4.120 0.002 0.000 0.270 131 V C 0.075 176.076 176.094 -0.156 0.000 1.037 131 V CA -0.690 61.420 62.300 -0.317 0.000 0.872 131 V CB 0.739 32.300 31.823 -0.437 0.000 1.002 131 V HN 0.704 nan 8.190 nan 0.000 0.464 132 V N 3.556 123.454 119.914 -0.027 0.000 2.567 132 V HA 0.411 4.532 4.120 0.002 0.000 0.289 132 V C 0.124 176.316 176.094 0.163 0.000 1.049 132 V CA -0.446 61.854 62.300 -0.001 0.000 0.969 132 V CB 1.583 33.223 31.823 -0.304 0.000 0.995 132 V HN 0.958 nan 8.190 nan 0.000 0.471 133 c N 6.086 124.788 118.600 0.170 0.000 2.478 133 c HA 0.555 5.126 4.570 0.002 0.000 0.334 133 c C -0.665 173.504 174.090 0.132 0.000 1.106 133 c CA -0.692 55.673 56.329 0.060 0.000 1.363 133 c CB -0.391 42.022 42.510 -0.161 0.000 1.941 133 c HN 0.682 nan 8.230 nan 0.000 0.436 134 F N 6.466 126.482 119.950 0.110 0.000 2.434 134 F HA 0.369 4.897 4.527 0.002 0.000 0.358 134 F C 0.559 176.351 175.800 -0.014 0.000 1.136 134 F CA -0.631 57.408 58.000 0.065 0.000 1.157 134 F CB 0.581 39.676 39.000 0.157 0.000 1.167 134 F HN 0.387 nan 8.300 nan 0.000 0.539 135 L N 4.622 125.909 121.223 0.107 0.000 2.352 135 L HA 0.337 4.678 4.340 0.002 0.000 0.272 135 L C 0.171 177.103 176.870 0.103 0.000 1.109 135 L CA -0.142 54.678 54.840 -0.033 0.000 0.952 135 L CB -0.327 41.559 42.059 -0.287 0.000 1.314 135 L HN 0.479 nan 8.230 nan 0.000 0.427 136 N N 4.180 122.961 118.700 0.134 0.000 2.472 136 N HA 0.180 4.921 4.740 0.002 0.000 0.277 136 N C -0.352 175.291 175.510 0.221 0.000 1.081 136 N CA -0.550 52.592 53.050 0.154 0.000 0.973 136 N CB 0.597 39.132 38.487 0.080 0.000 1.105 136 N HN 0.548 nan 8.380 nan 0.000 0.470 137 N N 1.709 120.541 118.700 0.219 0.000 2.725 137 N HA -0.181 4.560 4.740 0.002 0.000 0.256 137 N C -1.461 174.177 175.510 0.213 0.000 1.087 137 N CA 0.728 53.859 53.050 0.135 0.000 0.690 137 N CB -1.423 37.113 38.487 0.082 0.000 0.891 137 N HN 0.478 nan 8.380 nan 0.000 0.553 138 F N -1.283 118.687 119.950 0.033 0.000 2.529 138 F HA 0.711 5.239 4.527 0.002 0.000 0.320 138 F C -0.738 175.149 175.800 0.145 0.000 1.118 138 F CA -1.300 56.688 58.000 -0.020 0.000 0.915 138 F CB 1.196 39.994 39.000 -0.336 0.000 1.161 138 F HN 0.019 nan 8.300 nan 0.000 0.445 139 Y N 5.513 125.908 120.300 0.158 0.000 2.393 139 Y HA 0.622 5.173 4.550 0.002 0.000 0.341 139 Y C -2.502 173.656 175.900 0.429 0.000 0.988 139 Y CA -2.506 55.725 58.100 0.218 0.000 1.078 139 Y CB 2.304 40.854 38.460 0.150 0.000 1.203 139 Y HN 0.488 nan 8.280 nan 0.000 0.453 140 P HA 0.084 nan 4.420 nan 0.000 0.297 140 P C -0.324 176.735 177.300 -0.403 0.000 1.303 140 P CA -0.059 62.640 63.100 -0.669 0.000 0.753 140 P CB 0.893 32.360 31.700 -0.389 0.000 1.281 141 K N -1.039 118.877 120.400 -0.806 0.000 2.211 141 K HA -0.064 4.257 4.320 0.002 0.000 0.203 141 K C 0.010 176.547 176.600 -0.104 0.000 1.050 141 K CA 1.034 56.715 56.287 -1.010 0.000 0.945 141 K CB -0.904 30.611 32.500 -1.641 0.000 0.732 141 K HN 0.210 nan 8.250 nan 0.000 0.451 142 D N 1.284 121.668 120.400 -0.027 0.000 2.368 142 D HA 0.200 4.841 4.640 0.002 0.000 0.268 142 D C -0.939 175.561 176.300 0.333 0.000 1.298 142 D CA 0.445 54.527 54.000 0.136 0.000 0.938 142 D CB 0.309 41.143 40.800 0.056 0.000 1.101 142 D HN 0.199 nan 8.370 nan 0.000 0.509 143 I N 2.806 123.558 120.570 0.303 0.000 3.074 143 I HA 0.423 4.594 4.170 0.002 0.000 0.310 143 I C -1.221 174.966 176.117 0.116 0.000 1.153 143 I CA -0.878 60.513 61.300 0.152 0.000 0.993 143 I CB 1.870 39.775 38.000 -0.159 0.000 1.237 143 I HN 0.193 nan 8.210 nan 0.000 0.443 144 N N 2.755 121.469 118.700 0.025 0.000 2.225 144 N HA 0.641 5.382 4.740 0.002 0.000 0.298 144 N C -1.561 173.910 175.510 -0.065 0.000 1.076 144 N CA -0.299 52.762 53.050 0.017 0.000 0.792 144 N CB 2.648 41.150 38.487 0.024 0.000 1.498 144 N HN 0.289 nan 8.380 nan 0.000 0.474 145 V N 0.887 120.763 119.914 -0.063 0.000 3.126 145 V HA 0.712 4.833 4.120 0.002 0.000 0.314 145 V C -1.144 174.894 176.094 -0.093 0.000 1.138 145 V CA -0.557 61.655 62.300 -0.146 0.000 1.034 145 V CB 2.223 33.924 31.823 -0.204 0.000 1.075 145 V HN 0.666 nan 8.190 nan 0.000 0.442 146 K N 2.981 123.275 120.400 -0.177 0.000 2.577 146 K HA 0.186 4.507 4.320 0.002 0.000 0.267 146 K C -2.438 174.075 176.600 -0.145 0.000 0.979 146 K CA -0.475 55.775 56.287 -0.061 0.000 0.942 146 K CB 0.948 33.428 32.500 -0.034 0.000 1.343 146 K HN 0.626 nan 8.250 nan 0.000 0.436 147 W N 3.356 124.661 121.300 0.009 0.000 2.438 147 W HA 0.458 5.119 4.660 0.002 0.000 0.324 147 W C -0.002 176.537 176.519 0.033 0.000 1.119 147 W CA -0.508 56.853 57.345 0.026 0.000 1.221 147 W CB 1.354 30.831 29.460 0.029 0.000 1.253 147 W HN 0.256 nan 8.180 nan 0.000 0.555 148 K N 3.646 124.225 120.400 0.297 0.000 2.507 148 K HA 0.411 4.732 4.320 0.002 0.000 0.253 148 K C -0.754 175.964 176.600 0.196 0.000 0.969 148 K CA -0.465 55.934 56.287 0.187 0.000 0.908 148 K CB 0.953 33.508 32.500 0.091 0.000 1.127 148 K HN 0.329 nan 8.250 nan 0.000 0.437 149 I N 3.624 124.267 120.570 0.122 0.000 2.301 149 I HA 0.026 4.197 4.170 0.002 0.000 0.292 149 I C -0.229 175.806 176.117 -0.136 0.000 1.046 149 I CA -0.154 61.121 61.300 -0.041 0.000 1.282 149 I CB 0.797 38.714 38.000 -0.139 0.000 1.409 149 I HN 0.684 nan 8.210 nan 0.000 0.484 150 D N 5.721 126.003 120.400 -0.197 0.000 2.686 150 D HA -0.186 4.455 4.640 0.002 0.000 0.235 150 D C 1.186 177.460 176.300 -0.044 0.000 1.160 150 D CA 1.391 55.330 54.000 -0.101 0.000 0.645 150 D CB -0.911 39.891 40.800 0.002 0.000 1.039 150 D HN 1.107 nan 8.370 nan 0.000 0.423 151 G N -0.572 108.209 108.800 -0.032 0.000 2.233 151 G HA2 -0.314 3.647 3.960 0.002 0.000 0.270 151 G HA3 -0.314 3.647 3.960 0.002 0.000 0.270 151 G C 0.272 175.179 174.900 0.011 0.000 1.011 151 G CA 0.914 46.012 45.100 -0.003 0.000 0.762 151 G HN 0.802 nan 8.290 nan 0.000 0.511 152 S N -0.838 114.872 115.700 0.016 0.000 2.500 152 S HA 0.536 5.007 4.470 0.002 0.000 0.301 152 S C 0.074 174.700 174.600 0.044 0.000 1.092 152 S CA -0.208 58.007 58.200 0.025 0.000 1.030 152 S CB 1.433 64.646 63.200 0.021 0.000 1.031 152 S HN 0.561 nan 8.310 nan 0.000 0.483 153 E N 2.134 122.364 120.200 0.050 0.000 2.442 153 E HA 0.201 4.552 4.350 0.002 0.000 0.262 153 E C -0.343 176.298 176.600 0.068 0.000 1.004 153 E CA 0.150 56.592 56.400 0.069 0.000 0.928 153 E CB 0.474 30.206 29.700 0.054 0.000 0.937 153 E HN 0.435 nan 8.360 nan 0.000 0.446 154 R N 2.682 123.241 120.500 0.098 0.000 2.508 154 R HA 0.141 4.482 4.340 0.002 0.000 0.283 154 R C -0.787 175.567 176.300 0.090 0.000 1.120 154 R CA -0.146 55.999 56.100 0.075 0.000 0.958 154 R CB 1.084 31.422 30.300 0.064 0.000 1.215 154 R HN 0.650 nan 8.270 nan 0.000 0.427 155 Q N 1.257 121.091 119.800 0.057 0.000 2.246 155 Q HA 0.349 4.690 4.340 0.002 0.000 0.222 155 Q C -0.584 175.434 176.000 0.030 0.000 0.851 155 Q CA -0.093 55.747 55.803 0.062 0.000 0.945 155 Q CB 0.725 29.498 28.738 0.060 0.000 1.122 155 Q HN 0.471 nan 8.270 nan 0.000 0.508 156 N N -0.241 118.459 118.700 0.000 0.000 2.479 156 N HA 0.355 5.096 4.740 0.002 0.000 0.285 156 N C 0.268 175.743 175.510 -0.059 0.000 1.075 156 N CA 0.703 53.742 53.050 -0.018 0.000 0.967 156 N CB 1.441 39.922 38.487 -0.011 0.000 1.137 156 N HN 0.211 nan 8.380 nan 0.000 0.472 157 G N -0.033 108.736 108.800 -0.052 0.000 2.179 157 G HA2 -0.245 3.716 3.960 0.002 0.000 0.257 157 G HA3 -0.245 3.716 3.960 0.002 0.000 0.257 157 G C -0.243 174.582 174.900 -0.124 0.000 1.010 157 G CA 0.249 45.300 45.100 -0.082 0.000 0.736 157 G HN 0.444 nan 8.290 nan 0.000 0.513 158 V N 1.028 120.888 119.914 -0.090 0.000 2.498 158 V HA 0.617 4.738 4.120 0.002 0.000 0.279 158 V C 0.728 176.826 176.094 0.007 0.000 1.048 158 V CA -0.213 62.049 62.300 -0.064 0.000 0.967 158 V CB 1.611 33.459 31.823 0.043 0.000 0.988 158 V HN 0.305 nan 8.190 nan 0.000 0.473 159 L N 5.192 126.425 121.223 0.015 0.000 2.406 159 L HA 0.585 4.926 4.340 0.002 0.000 0.272 159 L C -0.737 176.156 176.870 0.039 0.000 0.980 159 L CA -0.554 54.308 54.840 0.037 0.000 0.831 159 L CB 2.055 44.125 42.059 0.018 0.000 1.253 159 L HN 0.574 nan 8.230 nan 0.000 0.406 160 N N 1.460 120.178 118.700 0.031 0.000 2.361 160 N HA 0.523 5.264 4.740 0.002 0.000 0.302 160 N C -0.935 174.508 175.510 -0.112 0.000 1.074 160 N CA -0.425 52.542 53.050 -0.139 0.000 0.850 160 N CB 2.311 40.668 38.487 -0.216 0.000 1.228 160 N HN 0.384 nan 8.380 nan 0.000 0.491 161 S N 1.684 117.192 115.700 -0.320 0.000 2.446 161 S HA 0.263 4.734 4.470 0.002 0.000 0.230 161 S C -1.477 173.163 174.600 0.066 0.000 1.051 161 S CA -0.717 57.526 58.200 0.070 0.000 1.113 161 S CB 0.043 63.290 63.200 0.079 0.000 1.184 161 S HN 0.405 nan 8.310 nan 0.000 0.435 162 W N 3.865 125.217 121.300 0.087 0.000 2.272 162 W HA 0.256 4.917 4.660 0.002 0.000 0.318 162 W C 1.027 177.594 176.519 0.080 0.000 1.255 162 W CA -0.833 56.575 57.345 0.106 0.000 1.200 162 W CB 0.790 30.309 29.460 0.097 0.000 1.170 162 W HN 0.585 nan 8.180 nan 0.000 0.549 163 T N -0.581 114.144 114.554 0.285 0.000 2.860 163 T HA 0.040 4.391 4.350 0.002 0.000 0.299 163 T C 0.097 174.932 174.700 0.225 0.000 1.045 163 T CA -0.718 61.486 62.100 0.174 0.000 1.071 163 T CB 1.214 70.123 68.868 0.068 0.000 0.985 163 T HN 0.206 nan 8.240 nan 0.000 0.537 164 D N 0.881 121.357 120.400 0.126 0.000 2.344 164 D HA 0.098 4.739 4.640 0.002 0.000 0.244 164 D C 0.583 176.850 176.300 -0.054 0.000 1.134 164 D CA -0.211 53.852 54.000 0.105 0.000 0.930 164 D CB 0.620 41.447 40.800 0.045 0.000 1.175 164 D HN 0.643 nan 8.370 nan 0.000 0.437 165 Q N 0.762 120.422 119.800 -0.234 0.000 2.342 165 Q HA -0.128 4.213 4.340 0.002 0.000 0.330 165 Q C -0.238 175.581 176.000 -0.302 0.000 1.117 165 Q CA 0.492 55.943 55.803 -0.588 0.000 1.010 165 Q CB 0.539 28.980 28.738 -0.495 0.000 1.204 165 Q HN 0.313 nan 8.270 nan 0.000 0.400 166 D N 0.257 120.475 120.400 -0.302 0.000 2.339 166 D HA 0.038 4.679 4.640 0.002 0.000 0.245 166 D C -0.187 176.040 176.300 -0.121 0.000 1.115 166 D CA 0.078 53.977 54.000 -0.169 0.000 0.917 166 D CB 0.946 41.659 40.800 -0.145 0.000 1.192 166 D HN 0.507 nan 8.370 nan 0.000 0.428 167 S N 1.876 117.527 115.700 -0.082 0.000 2.506 167 S HA 0.258 4.729 4.470 0.002 0.000 0.245 167 S C 0.519 175.092 174.600 -0.044 0.000 1.088 167 S CA -0.467 57.699 58.200 -0.057 0.000 1.099 167 S CB 0.264 63.439 63.200 -0.043 0.000 0.805 167 S HN 0.346 nan 8.310 nan 0.000 0.461 168 K N 0.768 121.138 120.400 -0.051 0.000 2.590 168 K HA 0.145 4.466 4.320 0.002 0.000 0.218 168 K C -0.190 176.386 176.600 -0.040 0.000 1.536 168 K CA 0.996 57.260 56.287 -0.038 0.000 1.013 168 K CB 0.861 33.342 32.500 -0.033 0.000 1.265 168 K HN 0.604 nan 8.250 nan 0.000 0.603 169 D N -2.002 118.365 120.400 -0.055 0.000 2.475 169 D HA 0.057 4.698 4.640 0.002 0.000 0.306 169 D C -0.170 176.086 176.300 -0.074 0.000 1.304 169 D CA 0.189 54.158 54.000 -0.053 0.000 0.862 169 D CB 0.266 41.045 40.800 -0.036 0.000 1.306 169 D HN -0.150 nan 8.370 nan 0.000 0.494 170 S N -0.319 115.320 115.700 -0.101 0.000 3.521 170 S HA -0.172 4.299 4.470 0.002 0.000 0.328 170 S C 0.425 174.939 174.600 -0.144 0.000 1.165 170 S CA 1.158 59.279 58.200 -0.132 0.000 0.941 170 S CB -2.662 60.479 63.200 -0.098 0.000 0.951 170 S HN 0.852 nan 8.310 nan 0.000 0.539 171 T N -1.160 113.289 114.554 -0.176 0.000 2.945 171 T HA 0.712 5.063 4.350 0.002 0.000 0.286 171 T C -0.192 174.227 174.700 -0.467 0.000 1.025 171 T CA -0.785 61.200 62.100 -0.191 0.000 1.039 171 T CB 0.899 69.739 68.868 -0.047 0.000 1.068 171 T HN 0.144 nan 8.240 nan 0.000 0.497 172 Y N 0.415 120.471 120.300 -0.406 0.000 2.301 172 Y HA 0.543 5.094 4.550 0.001 0.000 0.325 172 Y C 1.088 176.730 175.900 -0.430 0.000 1.203 172 Y CA -0.469 57.323 58.100 -0.514 0.000 1.255 172 Y CB 1.252 39.227 38.460 -0.807 0.000 1.232 172 Y HN 0.709 nan 8.280 nan 0.000 0.501 173 S N 3.045 118.763 115.700 0.030 0.000 2.704 173 S HA 0.727 5.198 4.470 0.002 0.000 0.305 173 S C -0.957 173.822 174.600 0.298 0.000 1.107 173 S CA -0.931 57.394 58.200 0.208 0.000 0.993 173 S CB 1.723 64.951 63.200 0.047 0.000 1.110 173 S HN 0.642 nan 8.310 nan 0.000 0.534 174 M N 2.168 121.902 119.600 0.223 0.000 2.471 174 M HA 0.371 4.852 4.480 0.002 0.000 0.284 174 M C -1.805 174.452 176.300 -0.071 0.000 1.203 174 M CA -0.407 54.856 55.300 -0.062 0.000 0.915 174 M CB 2.094 34.490 32.600 -0.340 0.000 1.734 174 M HN 0.800 nan 8.290 nan 0.000 0.485 175 S N 2.000 117.641 115.700 -0.098 0.000 2.502 175 S HA 0.689 5.160 4.470 0.002 0.000 0.304 175 S C -0.959 173.624 174.600 -0.028 0.000 1.097 175 S CA -0.565 57.684 58.200 0.081 0.000 1.045 175 S CB 1.981 65.348 63.200 0.278 0.000 1.019 175 S HN 0.641 nan 8.310 nan 0.000 0.481 176 S N 1.815 117.552 115.700 0.061 0.000 2.451 176 S HA 0.728 5.199 4.470 0.002 0.000 0.301 176 S C -0.849 173.945 174.600 0.323 0.000 1.116 176 S CA -0.356 57.942 58.200 0.164 0.000 1.093 176 S CB 0.957 64.277 63.200 0.201 0.000 1.017 176 S HN 0.835 nan 8.310 nan 0.000 0.482 177 T N 4.640 119.309 114.554 0.192 0.000 2.879 177 T HA 0.437 4.788 4.350 0.002 0.000 0.290 177 T C -1.106 173.484 174.700 -0.185 0.000 0.993 177 T CA -0.411 61.706 62.100 0.030 0.000 0.975 177 T CB 1.062 69.918 68.868 -0.019 0.000 0.981 177 T HN 0.568 nan 8.240 nan 0.000 0.439 178 L N 3.876 124.779 121.223 -0.532 0.000 2.280 178 L HA 0.694 5.035 4.340 0.002 0.000 0.287 178 L C -0.439 176.145 176.870 -0.477 0.000 1.023 178 L CA 0.069 54.500 54.840 -0.683 0.000 0.819 178 L CB 1.174 42.434 42.059 -1.331 0.000 1.212 178 L HN 0.550 nan 8.230 nan 0.000 0.420 179 T N 6.326 120.694 114.554 -0.311 0.000 2.794 179 T HA 0.692 5.043 4.350 0.002 0.000 0.280 179 T C -0.396 174.192 174.700 -0.185 0.000 0.987 179 T CA -0.382 61.577 62.100 -0.234 0.000 0.993 179 T CB 1.060 69.832 68.868 -0.160 0.000 0.939 179 T HN 0.483 nan 8.240 nan 0.000 0.449 180 L N 2.082 123.203 121.223 -0.170 0.000 2.393 180 L HA 0.578 4.919 4.340 0.002 0.000 0.260 180 L C 0.694 177.536 176.870 -0.046 0.000 1.002 180 L CA -1.348 53.442 54.840 -0.083 0.000 0.818 180 L CB 2.368 44.398 42.059 -0.049 0.000 1.369 180 L HN 0.701 nan 8.230 nan 0.000 0.412 181 T N -2.740 111.819 114.554 0.008 0.000 2.898 181 T HA 0.092 4.443 4.350 0.002 0.000 0.301 181 T C 0.927 175.677 174.700 0.082 0.000 1.049 181 T CA -0.426 61.690 62.100 0.027 0.000 1.095 181 T CB 1.428 70.316 68.868 0.033 0.000 0.976 181 T HN 0.771 nan 8.240 nan 0.000 0.539 182 K N 1.285 121.734 120.400 0.081 0.000 2.059 182 K HA -0.233 4.088 4.320 0.002 0.000 0.212 182 K C 1.455 178.163 176.600 0.180 0.000 1.050 182 K CA 2.250 58.631 56.287 0.157 0.000 0.927 182 K CB -0.338 32.229 32.500 0.112 0.000 0.714 182 K HN 0.731 nan 8.250 nan 0.000 0.447 183 D N 0.544 121.008 120.400 0.107 0.000 2.087 183 D HA -0.226 4.415 4.640 0.002 0.000 0.192 183 D C 1.870 178.233 176.300 0.105 0.000 0.993 183 D CA 1.588 55.636 54.000 0.079 0.000 0.828 183 D CB -0.501 40.328 40.800 0.048 0.000 0.968 183 D HN 0.382 nan 8.370 nan 0.000 0.448 184 E N 0.438 120.713 120.200 0.125 0.000 2.136 184 E HA -0.279 4.072 4.350 0.002 0.000 0.202 184 E C 2.129 178.912 176.600 0.306 0.000 1.019 184 E CA 1.250 57.755 56.400 0.174 0.000 0.819 184 E CB -0.644 29.138 29.700 0.136 0.000 0.739 184 E HN 0.446 nan 8.360 nan 0.000 0.458 185 Y N 0.958 121.351 120.300 0.154 0.000 2.263 185 Y HA 0.039 4.590 4.550 0.002 0.000 0.292 185 Y C 1.703 177.758 175.900 0.258 0.000 1.130 185 Y CA 1.969 60.206 58.100 0.229 0.000 1.179 185 Y CB -0.187 38.333 38.460 0.101 0.000 0.998 185 Y HN 0.124 nan 8.280 nan 0.000 0.532 186 E N 0.257 120.463 120.200 0.010 0.000 2.358 186 E HA -0.116 4.235 4.350 0.002 0.000 0.195 186 E C 1.694 178.210 176.600 -0.139 0.000 1.010 186 E CA 0.640 56.938 56.400 -0.169 0.000 0.856 186 E CB -0.061 29.596 29.700 -0.072 0.000 0.795 186 E HN 0.600 nan 8.360 nan 0.000 0.504 187 R N 0.263 120.701 120.500 -0.104 0.000 2.320 187 R HA 0.097 4.438 4.340 0.002 0.000 0.211 187 R C 0.240 176.281 176.300 -0.432 0.000 0.931 187 R CA 0.218 56.177 56.100 -0.235 0.000 1.071 187 R CB 0.107 30.266 30.300 -0.235 0.000 1.025 187 R HN 0.083 nan 8.270 nan 0.000 0.495 188 H N -0.204 118.774 119.070 -0.153 0.000 2.797 188 H HA 0.225 4.782 4.556 0.002 0.000 0.372 188 H C -0.316 174.750 175.328 -0.436 0.000 1.168 188 H CA -0.817 55.063 56.048 -0.280 0.000 1.163 188 H CB 2.199 31.774 29.762 -0.311 0.000 1.778 188 H HN 0.045 nan 8.280 nan 0.000 0.551 189 N N 0.417 118.903 118.700 -0.356 0.000 2.594 189 N HA -0.091 4.650 4.740 0.002 0.000 0.237 189 N C -0.020 175.202 175.510 -0.479 0.000 1.057 189 N CA 0.205 53.029 53.050 -0.377 0.000 0.883 189 N CB 0.783 39.130 38.487 -0.233 0.000 1.538 189 N HN 0.344 nan 8.380 nan 0.000 0.451 190 S N 0.562 116.008 115.700 -0.424 0.000 2.400 190 S HA 0.274 4.745 4.470 0.002 0.000 0.295 190 S C -1.338 173.035 174.600 -0.377 0.000 1.113 190 S CA -0.500 57.504 58.200 -0.326 0.000 1.064 190 S CB -0.479 62.618 63.200 -0.172 0.000 0.990 190 S HN 0.229 nan 8.310 nan 0.000 0.502 191 Y N 3.617 123.836 120.300 -0.135 0.000 2.356 191 Y HA 0.386 4.937 4.550 0.002 0.000 0.334 191 Y C 0.952 176.978 175.900 0.210 0.000 0.958 191 Y CA -0.700 57.439 58.100 0.065 0.000 1.196 191 Y CB 1.721 40.268 38.460 0.146 0.000 1.137 191 Y HN 0.708 nan 8.280 nan 0.000 0.485 192 T N 0.953 115.724 114.554 0.362 0.000 2.932 192 T HA 0.571 4.922 4.350 0.002 0.000 0.289 192 T C -1.097 173.678 174.700 0.124 0.000 1.039 192 T CA -0.707 61.520 62.100 0.212 0.000 1.024 192 T CB 1.667 70.587 68.868 0.088 0.000 1.090 192 T HN 0.687 nan 8.240 nan 0.000 0.496 193 c N 3.101 121.615 118.600 -0.143 0.000 2.381 193 c HA 0.598 5.169 4.570 0.002 0.000 0.328 193 c C -0.571 173.298 174.090 -0.369 0.000 1.190 193 c CA -0.385 55.610 56.329 -0.557 0.000 1.369 193 c CB -0.088 41.920 42.510 -0.837 0.000 2.029 193 c HN 1.036 nan 8.230 nan 0.000 0.448 194 E N 3.828 123.822 120.200 -0.344 0.000 2.114 194 E HA 0.526 4.877 4.350 0.002 0.000 0.266 194 E C -0.349 176.125 176.600 -0.211 0.000 0.896 194 E CA -0.146 56.129 56.400 -0.208 0.000 0.750 194 E CB 1.692 31.317 29.700 -0.125 0.000 1.121 194 E HN 0.834 nan 8.360 nan 0.000 0.413 195 A N 3.143 125.851 122.820 -0.186 0.000 2.269 195 A HA 0.320 4.641 4.320 0.002 0.000 0.302 195 A C -0.018 177.504 177.584 -0.103 0.000 1.266 195 A CA -0.357 51.574 52.037 -0.176 0.000 0.894 195 A CB 0.451 19.332 19.000 -0.199 0.000 1.147 195 A HN 0.452 nan 8.150 nan 0.000 0.537 196 T N 3.764 118.272 114.554 -0.077 0.000 3.149 196 T HA 0.270 4.621 4.350 0.002 0.000 0.373 196 T C -0.369 174.349 174.700 0.029 0.000 1.364 196 T CA -0.033 62.053 62.100 -0.024 0.000 1.110 196 T CB -0.519 68.337 68.868 -0.020 0.000 1.127 196 T HN 0.738 nan 8.240 nan 0.000 0.576 197 H N 2.036 121.061 119.070 -0.075 0.000 2.469 197 H HA 0.337 4.894 4.556 0.002 0.000 0.342 197 H C 1.139 176.473 175.328 0.009 0.000 1.115 197 H CA -0.731 55.292 56.048 -0.042 0.000 1.204 197 H CB 1.234 30.945 29.762 -0.085 0.000 1.492 197 H HN 0.381 nan 8.280 nan 0.000 0.499 198 K N 1.634 121.772 120.400 -0.438 0.000 2.227 198 K HA -0.190 4.131 4.320 0.002 0.000 0.208 198 K C 0.936 177.336 176.600 -0.333 0.000 1.045 198 K CA 2.199 58.269 56.287 -0.362 0.000 0.931 198 K CB -0.152 32.184 32.500 -0.273 0.000 0.721 198 K HN 0.673 nan 8.250 nan 0.000 0.469 199 T N -1.664 112.599 114.554 -0.484 0.000 3.341 199 T HA 0.260 4.611 4.350 0.002 0.000 0.234 199 T C -0.321 174.341 174.700 -0.063 0.000 0.890 199 T CA -0.099 61.895 62.100 -0.176 0.000 0.952 199 T CB 0.166 69.000 68.868 -0.056 0.000 1.146 199 T HN 0.122 nan 8.240 nan 0.000 0.591 200 S N 0.087 115.748 115.700 -0.065 0.000 2.858 200 S HA 0.180 4.651 4.470 0.002 0.000 0.286 200 S C 0.589 175.171 174.600 -0.030 0.000 0.807 200 S CA -0.075 58.108 58.200 -0.028 0.000 0.800 200 S CB 0.061 63.257 63.200 -0.007 0.000 1.005 200 S HN 0.555 nan 8.310 nan 0.000 0.520 201 T N 0.654 115.196 114.554 -0.021 0.000 3.081 201 T HA 0.258 4.609 4.350 0.002 0.000 0.250 201 T C 0.783 175.474 174.700 -0.014 0.000 1.100 201 T CA 0.565 62.655 62.100 -0.018 0.000 1.038 201 T CB -0.335 68.524 68.868 -0.014 0.000 0.962 201 T HN 1.166 nan 8.240 nan 0.000 0.516 202 S N 2.568 118.260 115.700 -0.013 0.000 2.461 202 S HA 0.518 4.989 4.470 0.002 0.000 0.322 202 S C -2.819 171.772 174.600 -0.015 0.000 1.063 202 S CA -1.619 56.574 58.200 -0.012 0.000 1.120 202 S CB 0.739 63.934 63.200 -0.009 0.000 0.968 202 S HN 0.085 nan 8.310 nan 0.000 0.467 203 P HA 0.085 nan 4.420 nan 0.000 0.265 203 P C -0.238 177.041 177.300 -0.035 0.000 1.187 203 P CA -0.149 62.932 63.100 -0.031 0.000 0.766 203 P CB 0.392 32.068 31.700 -0.041 0.000 0.820 204 I N 2.901 123.446 120.570 -0.042 0.000 2.494 204 I HA -0.004 4.167 4.170 0.002 0.000 0.289 204 I C 0.692 176.766 176.117 -0.071 0.000 1.106 204 I CA -0.297 60.975 61.300 -0.047 0.000 1.369 204 I CB 0.296 38.267 38.000 -0.048 0.000 1.410 204 I HN 0.104 nan 8.210 nan 0.000 0.523 205 V N 4.987 124.867 119.914 -0.057 0.000 2.407 205 V HA 0.538 4.659 4.120 0.002 0.000 0.278 205 V C -0.031 176.026 176.094 -0.061 0.000 1.037 205 V CA -0.641 61.621 62.300 -0.065 0.000 0.900 205 V CB 1.324 33.122 31.823 -0.041 0.000 0.983 205 V HN 0.540 nan 8.190 nan 0.000 0.459 206 K N 3.288 123.638 120.400 -0.083 0.000 2.541 206 K HA 0.688 5.009 4.320 0.002 0.000 0.250 206 K C -0.761 175.823 176.600 -0.026 0.000 0.950 206 K CA -0.019 56.229 56.287 -0.065 0.000 0.805 206 K CB 2.270 34.711 32.500 -0.098 0.000 1.166 206 K HN 1.162 nan 8.250 nan 0.000 0.430 207 S N 2.434 118.165 115.700 0.052 0.000 2.570 207 S HA 0.800 5.271 4.470 0.002 0.000 0.270 207 S C -0.825 173.943 174.600 0.280 0.000 1.149 207 S CA -0.888 57.421 58.200 0.182 0.000 0.837 207 S CB 1.493 64.766 63.200 0.121 0.000 1.124 207 S HN 0.475 nan 8.310 nan 0.000 0.465 208 F N -0.177 119.821 119.950 0.081 0.000 2.675 208 F HA 0.814 5.342 4.527 0.002 0.000 0.324 208 F C -1.366 174.499 175.800 0.108 0.000 1.106 208 F CA -1.099 56.945 58.000 0.074 0.000 0.970 208 F CB 1.468 40.508 39.000 0.068 0.000 1.385 208 F HN 0.542 nan 8.300 nan 0.000 0.489 209 N N 1.404 119.976 118.700 -0.214 0.000 2.352 209 N HA 0.340 5.081 4.740 0.002 0.000 0.291 209 N C -0.039 175.331 175.510 -0.233 0.000 1.040 209 N CA -0.722 52.142 53.050 -0.309 0.000 0.864 209 N CB 2.505 40.912 38.487 -0.132 0.000 1.440 209 N HN 0.694 nan 8.380 nan 0.000 0.483 210 R N 1.071 121.398 120.500 -0.288 0.000 2.080 210 R HA -0.028 4.312 4.340 0.002 0.000 0.236 210 R C 1.170 177.448 176.300 -0.038 0.000 1.137 210 R CA 1.604 57.642 56.100 -0.103 0.000 0.943 210 R CB -0.272 29.938 30.300 -0.150 0.000 0.846 210 R HN 0.720 nan 8.270 nan 0.000 0.431 211 A N 0.000 122.775 122.820 -0.074 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 211 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486