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 2ht2_1_D 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 0.496 121.055 120.570 -0.019 0.000 2.371 2 I HA 0.310 4.481 4.170 0.002 0.000 0.290 2 I C 0.150 176.258 176.117 -0.015 0.000 1.028 2 I CA -0.611 60.681 61.300 -0.013 0.000 1.345 2 I CB 1.391 39.379 38.000 -0.020 0.000 1.407 2 I HN 0.223 nan 8.210 nan 0.000 0.501 3 V N 7.418 127.332 119.914 -0.000 0.000 2.304 3 V HA 0.362 4.483 4.120 0.002 0.000 0.278 3 V C 0.024 176.128 176.094 0.016 0.000 1.018 3 V CA -0.628 61.676 62.300 0.007 0.000 0.814 3 V CB 0.532 32.362 31.823 0.011 0.000 1.021 3 V HN 0.468 nan 8.190 nan 0.000 0.440 4 L N 4.467 125.697 121.223 0.012 0.000 2.319 4 L HA 0.523 4.864 4.340 0.002 0.000 0.280 4 L C 0.349 177.245 176.870 0.043 0.000 1.099 4 L CA 0.171 55.021 54.840 0.018 0.000 0.828 4 L CB 0.973 43.020 42.059 -0.019 0.000 1.150 4 L HN 0.572 nan 8.230 nan 0.000 0.442 5 T N 2.309 116.895 114.554 0.054 0.000 2.833 5 T HA 0.322 4.673 4.350 0.002 0.000 0.297 5 T C -0.303 174.448 174.700 0.084 0.000 1.015 5 T CA -0.795 61.344 62.100 0.064 0.000 0.963 5 T CB 1.067 69.967 68.868 0.053 0.000 0.955 5 T HN 0.465 nan 8.240 nan 0.000 0.449 6 Q N 1.537 121.397 119.800 0.099 0.000 2.327 6 Q HA 0.348 4.689 4.340 0.002 0.000 0.254 6 Q C 0.879 176.941 176.000 0.104 0.000 0.952 6 Q CA -0.444 55.439 55.803 0.132 0.000 0.884 6 Q CB 1.338 30.173 28.738 0.161 0.000 1.224 6 Q HN 0.589 nan 8.270 nan 0.000 0.422 7 S N 1.664 117.431 115.700 0.111 0.000 2.384 7 S HA 0.078 4.549 4.470 0.002 0.000 0.217 7 S C -1.692 172.946 174.600 0.065 0.000 1.041 7 S CA -0.031 58.216 58.200 0.079 0.000 0.948 7 S CB -0.313 62.932 63.200 0.076 0.000 0.872 7 S HN 0.518 nan 8.310 nan 0.000 0.512 8 P HA 0.262 nan 4.420 nan 0.000 0.264 8 P C -0.055 177.275 177.300 0.050 0.000 1.229 8 P CA 0.065 63.199 63.100 0.057 0.000 0.780 8 P CB 0.873 32.611 31.700 0.064 0.000 0.808 9 A N 4.778 127.616 122.820 0.031 0.000 1.836 9 A HA -0.025 4.296 4.320 0.002 0.000 0.212 9 A C 0.741 178.328 177.584 0.005 0.000 1.243 9 A CA 1.247 53.294 52.037 0.015 0.000 0.620 9 A CB -0.941 18.061 19.000 0.004 0.000 0.889 9 A HN 0.492 nan 8.150 nan 0.000 0.463 10 I N -0.804 119.765 120.570 -0.002 0.000 2.793 10 I HA 0.614 4.785 4.170 0.002 0.000 0.313 10 I C 0.119 176.248 176.117 0.020 0.000 0.998 10 I CA -0.216 61.084 61.300 -0.001 0.000 1.140 10 I CB 1.523 39.511 38.000 -0.020 0.000 1.327 10 I HN 0.730 nan 8.210 nan 0.000 0.491 11 M N 0.977 120.600 119.600 0.038 0.000 2.643 11 M HA 0.707 5.188 4.480 0.002 0.000 0.276 11 M C -1.893 174.452 176.300 0.075 0.000 1.200 11 M CA -0.360 54.972 55.300 0.053 0.000 0.863 11 M CB 2.261 34.893 32.600 0.053 0.000 1.711 11 M HN 0.415 nan 8.290 nan 0.000 0.492 12 S N 1.019 116.768 115.700 0.082 0.000 2.568 12 S HA 1.035 5.506 4.470 0.002 0.000 0.293 12 S C -1.300 173.340 174.600 0.065 0.000 1.089 12 S CA -0.385 57.875 58.200 0.099 0.000 0.945 12 S CB 2.027 65.325 63.200 0.164 0.000 1.077 12 S HN 1.100 nan 8.310 nan 0.000 0.485 13 A N 1.039 123.887 122.820 0.048 0.000 2.582 13 A HA 0.789 5.110 4.320 0.002 0.000 0.297 13 A C -0.606 176.978 177.584 -0.001 0.000 1.059 13 A CA -0.513 51.535 52.037 0.019 0.000 0.705 13 A CB 0.557 19.564 19.000 0.013 0.000 1.279 13 A HN 1.184 nan 8.150 nan 0.000 0.404 14 A N 2.631 125.439 122.820 -0.020 0.000 2.366 14 A HA 0.706 5.027 4.320 0.002 0.000 0.249 14 A C -2.236 175.330 177.584 -0.031 0.000 1.084 14 A CA -1.044 50.971 52.037 -0.037 0.000 0.794 14 A CB -0.702 18.271 19.000 -0.045 0.000 1.034 14 A HN 0.571 nan 8.150 nan 0.000 0.491 15 P HA 0.157 nan 4.420 nan 0.000 0.270 15 P C 0.752 178.033 177.300 -0.032 0.000 1.216 15 P CA 1.606 64.690 63.100 -0.027 0.000 0.788 15 P CB 0.192 31.877 31.700 -0.025 0.000 0.883 16 G N 0.481 109.259 108.800 -0.036 0.000 2.334 16 G HA2 -0.114 3.847 3.960 0.002 0.000 0.279 16 G HA3 -0.114 3.847 3.960 0.002 0.000 0.279 16 G C -0.323 174.550 174.900 -0.045 0.000 0.918 16 G CA 0.657 45.732 45.100 -0.042 0.000 1.314 16 G HN 0.861 nan 8.290 nan 0.000 0.463 17 D N -0.877 119.490 120.400 -0.054 0.000 2.648 17 D HA 0.429 5.071 4.640 0.002 0.000 0.244 17 D C -0.512 175.750 176.300 -0.063 0.000 1.244 17 D CA -0.888 53.082 54.000 -0.049 0.000 0.772 17 D CB 0.738 41.517 40.800 -0.036 0.000 1.379 17 D HN 0.176 nan 8.370 nan 0.000 0.428 18 K N 1.175 121.542 120.400 -0.056 0.000 2.258 18 K HA 0.570 4.891 4.320 0.002 0.000 0.284 18 K C -1.111 175.456 176.600 -0.056 0.000 1.051 18 K CA -0.582 55.666 56.287 -0.065 0.000 0.923 18 K CB 0.981 33.448 32.500 -0.056 0.000 1.046 18 K HN 0.278 nan 8.250 nan 0.000 0.474 19 V N 3.544 123.414 119.914 -0.073 0.000 2.540 19 V HA 0.399 4.520 4.120 0.002 0.000 0.302 19 V C -0.856 175.200 176.094 -0.063 0.000 1.035 19 V CA -0.651 61.617 62.300 -0.054 0.000 0.873 19 V CB 2.124 33.914 31.823 -0.054 0.000 0.992 19 V HN 0.907 nan 8.190 nan 0.000 0.428 20 T N 4.802 119.335 114.554 -0.036 0.000 3.103 20 T HA 0.421 4.773 4.350 0.002 0.000 0.352 20 T C -0.475 174.218 174.700 -0.011 0.000 1.048 20 T CA -0.488 61.587 62.100 -0.041 0.000 1.175 20 T CB 0.609 69.459 68.868 -0.031 0.000 1.029 20 T HN 0.633 nan 8.240 nan 0.000 0.498 21 M N 0.948 120.534 119.600 -0.023 0.000 2.233 21 M HA 0.614 5.095 4.480 0.002 0.000 0.355 21 M C -0.255 176.109 176.300 0.108 0.000 1.191 21 M CA -0.501 54.830 55.300 0.051 0.000 1.101 21 M CB 0.633 33.288 32.600 0.092 0.000 1.592 21 M HN 0.144 nan 8.290 nan 0.000 0.461 22 T N 1.209 115.862 114.554 0.164 0.000 2.814 22 T HA 0.511 4.862 4.350 0.002 0.000 0.284 22 T C -0.557 174.355 174.700 0.353 0.000 0.998 22 T CA -0.474 61.755 62.100 0.216 0.000 0.935 22 T CB 1.333 70.283 68.868 0.137 0.000 1.167 22 T HN 0.897 nan 8.240 nan 0.000 0.545 23 c N 1.291 120.074 118.600 0.305 0.000 3.198 23 c HA 0.526 5.097 4.570 0.002 0.000 0.438 23 c C -1.636 172.572 174.090 0.197 0.000 0.952 23 c CA -0.631 55.844 56.329 0.242 0.000 1.216 23 c CB -0.281 42.360 42.510 0.218 0.000 1.594 23 c HN 0.799 nan 8.230 nan 0.000 0.598 24 S N 4.008 119.786 115.700 0.130 0.000 2.736 24 S HA 0.798 5.269 4.470 0.002 0.000 0.285 24 S C -0.121 174.526 174.600 0.079 0.000 1.163 24 S CA -0.026 58.239 58.200 0.108 0.000 1.025 24 S CB 1.591 64.839 63.200 0.079 0.000 1.030 24 S HN 1.447 nan 8.310 nan 0.000 0.486 25 A N 2.174 125.044 122.820 0.083 0.000 2.271 25 A HA 0.725 5.046 4.320 0.002 0.000 0.288 25 A C 1.343 178.952 177.584 0.042 0.000 1.094 25 A CA -0.170 51.900 52.037 0.055 0.000 0.828 25 A CB 0.287 19.322 19.000 0.058 0.000 1.091 25 A HN 0.891 nan 8.150 nan 0.000 0.493 26 S N 0.678 116.397 115.700 0.030 0.000 2.329 26 S HA -0.048 4.423 4.470 0.002 0.000 0.215 26 S C 1.400 176.015 174.600 0.025 0.000 1.031 26 S CA 1.456 59.671 58.200 0.024 0.000 0.985 26 S CB -0.668 62.543 63.200 0.018 0.000 0.917 26 S HN 0.664 nan 8.310 nan 0.000 0.441 27 S N 0.785 116.501 115.700 0.026 0.000 2.713 27 S HA 0.514 4.985 4.470 0.002 0.000 0.213 27 S C 0.225 174.847 174.600 0.036 0.000 1.176 27 S CA -0.529 57.688 58.200 0.028 0.000 1.256 27 S CB -0.088 63.129 63.200 0.028 0.000 0.951 27 S HN 0.406 nan 8.310 nan 0.000 0.506 28 S N 1.221 116.945 115.700 0.041 0.000 2.659 28 S HA 0.582 5.054 4.470 0.002 0.000 0.312 28 S C -0.855 173.783 174.600 0.064 0.000 1.114 28 S CA -0.712 57.519 58.200 0.050 0.000 1.063 28 S CB 0.769 63.992 63.200 0.038 0.000 0.996 28 S HN 0.513 nan 8.310 nan 0.000 0.478 29 V N 2.884 122.855 119.914 0.096 0.000 2.483 29 V HA 0.902 5.024 4.120 0.002 0.000 0.295 29 V C -0.216 175.945 176.094 0.112 0.000 1.035 29 V CA -0.653 61.697 62.300 0.084 0.000 0.896 29 V CB 1.513 33.356 31.823 0.034 0.000 0.986 29 V HN 0.744 nan 8.190 nan 0.000 0.447 30 S N 2.961 118.685 115.700 0.040 0.000 2.537 30 S HA 0.739 5.210 4.470 0.002 0.000 0.301 30 S C -1.023 173.535 174.600 -0.069 0.000 1.092 30 S CA -0.753 57.436 58.200 -0.019 0.000 1.048 30 S CB 0.771 63.999 63.200 0.046 0.000 1.053 30 S HN 1.001 nan 8.310 nan 0.000 0.501 31 Y N 0.725 120.996 120.300 -0.048 0.000 2.720 31 Y HA -0.231 4.320 4.550 0.002 0.000 0.142 31 Y C 0.457 176.079 175.900 -0.464 0.000 1.727 31 Y CA 0.218 58.219 58.100 -0.165 0.000 1.224 31 Y CB -1.452 36.988 38.460 -0.034 0.000 1.845 31 Y HN 0.733 nan 8.280 nan 0.000 0.292 32 I N 0.696 120.930 120.570 -0.559 0.000 3.062 32 I HA 0.782 4.953 4.170 0.002 0.000 0.316 32 I C 0.112 175.749 176.117 -0.800 0.000 1.041 32 I CA -1.017 59.821 61.300 -0.770 0.000 1.069 32 I CB 1.941 39.447 38.000 -0.824 0.000 1.300 32 I HN 0.377 nan 8.210 nan 0.000 0.518 33 H N 0.611 119.541 119.070 -0.233 0.000 2.821 33 H HA 0.401 4.958 4.556 0.002 0.000 0.373 33 H C -2.005 173.103 175.328 -0.367 0.000 1.165 33 H CA -0.561 55.395 56.048 -0.153 0.000 1.154 33 H CB 1.465 31.159 29.762 -0.115 0.000 1.765 33 H HN 0.676 nan 8.280 nan 0.000 0.549 34 W N 1.293 122.538 121.300 -0.091 0.000 2.739 34 W HA 0.422 5.084 4.660 0.003 0.000 0.331 34 W C -1.110 175.337 176.519 -0.120 0.000 1.049 34 W CA -0.576 56.775 57.345 0.010 0.000 1.234 34 W CB 1.142 30.674 29.460 0.120 0.000 1.404 34 W HN 0.391 nan 8.180 nan 0.000 0.477 35 Y N 1.464 122.101 120.300 0.561 0.000 2.393 35 Y HA 0.373 4.924 4.550 0.002 0.000 0.341 35 Y C 0.151 176.263 175.900 0.353 0.000 0.988 35 Y CA -1.331 57.028 58.100 0.432 0.000 1.078 35 Y CB 1.826 40.502 38.460 0.359 0.000 1.203 35 Y HN 0.348 nan 8.280 nan 0.000 0.453 36 Q N 3.130 123.056 119.800 0.210 0.000 2.271 36 Q HA 0.370 4.712 4.340 0.002 0.000 0.258 36 Q C -1.291 174.652 176.000 -0.094 0.000 0.936 36 Q CA -0.775 54.932 55.803 -0.160 0.000 0.909 36 Q CB 1.443 29.701 28.738 -0.800 0.000 1.253 36 Q HN 0.770 nan 8.270 nan 0.000 0.440 37 Q N 3.613 123.334 119.800 -0.132 0.000 2.320 37 Q HA 0.310 4.651 4.340 0.002 0.000 0.268 37 Q C -1.406 174.517 176.000 -0.128 0.000 1.023 37 Q CA -0.569 55.202 55.803 -0.053 0.000 0.744 37 Q CB 1.277 30.084 28.738 0.114 0.000 1.246 37 Q HN 0.577 nan 8.270 nan 0.000 0.462 38 K N 1.505 121.837 120.400 -0.113 0.000 2.249 38 K HA 0.264 4.585 4.320 0.002 0.000 0.280 38 K C -0.252 176.317 176.600 -0.051 0.000 1.033 38 K CA -0.289 55.944 56.287 -0.090 0.000 0.946 38 K CB 1.025 33.483 32.500 -0.070 0.000 1.005 38 K HN 0.540 nan 8.250 nan 0.000 0.469 39 S N 1.757 117.430 115.700 -0.044 0.000 2.784 39 S HA 0.033 4.504 4.470 0.002 0.000 0.322 39 S C 1.075 175.663 174.600 -0.019 0.000 1.234 39 S CA 0.603 58.788 58.200 -0.025 0.000 1.064 39 S CB -0.113 63.075 63.200 -0.020 0.000 0.787 39 S HN 0.943 nan 8.310 nan 0.000 0.506 40 G N 2.139 110.929 108.800 -0.016 0.000 2.295 40 G HA2 -0.203 3.758 3.960 0.002 0.000 0.287 40 G HA3 -0.203 3.758 3.960 0.002 0.000 0.287 40 G C 0.027 174.918 174.900 -0.016 0.000 1.055 40 G CA 0.348 45.439 45.100 -0.015 0.000 0.922 40 G HN 0.998 nan 8.290 nan 0.000 0.503 41 T N -1.134 113.409 114.554 -0.019 0.000 2.889 41 T HA 0.582 4.933 4.350 0.002 0.000 0.315 41 T C 0.536 175.226 174.700 -0.018 0.000 1.291 41 T CA 0.499 62.590 62.100 -0.015 0.000 1.028 41 T CB 1.309 70.172 68.868 -0.008 0.000 1.235 41 T HN 0.807 nan 8.240 nan 0.000 0.491 42 S N 4.460 120.153 115.700 -0.012 0.000 3.332 42 S HA 0.025 4.497 4.470 0.002 0.000 0.395 42 S C -2.318 172.283 174.600 0.002 0.000 1.180 42 S CA -0.223 57.971 58.200 -0.009 0.000 0.985 42 S CB -0.154 63.054 63.200 0.013 0.000 0.694 42 S HN 0.492 nan 8.310 nan 0.000 0.502 43 P HA 0.136 nan 4.420 nan 0.000 0.266 43 P C -0.290 177.084 177.300 0.124 0.000 1.195 43 P CA 0.204 63.325 63.100 0.034 0.000 0.768 43 P CB 0.449 32.109 31.700 -0.067 0.000 0.838 44 K N 2.135 122.660 120.400 0.209 0.000 2.259 44 K HA 0.404 4.725 4.320 0.002 0.000 0.249 44 K C 0.027 176.938 176.600 0.519 0.000 0.942 44 K CA -0.960 55.507 56.287 0.301 0.000 0.816 44 K CB 2.192 34.829 32.500 0.228 0.000 1.155 44 K HN 0.324 nan 8.250 nan 0.000 0.428 45 R N 1.845 122.646 120.500 0.502 0.000 2.438 45 R HA 0.070 4.411 4.340 0.002 0.000 0.287 45 R C -0.143 176.444 176.300 0.477 0.000 1.077 45 R CA 0.117 56.433 56.100 0.360 0.000 1.034 45 R CB 0.552 30.989 30.300 0.228 0.000 0.993 45 R HN 0.798 nan 8.270 nan 0.000 0.459 46 W N 3.644 124.949 121.300 0.007 0.000 4.366 46 W HA 0.214 4.875 4.660 0.001 0.000 0.201 46 W C -0.460 176.071 176.519 0.020 0.000 0.994 46 W CA -0.119 57.222 57.345 -0.007 0.000 2.324 46 W CB 0.541 29.979 29.460 -0.036 0.000 1.011 46 W HN 0.357 nan 8.180 nan 0.000 0.846 47 I N 0.883 121.628 120.570 0.291 0.000 2.562 47 I HA 0.301 4.472 4.170 0.002 0.000 0.301 47 I C -0.656 175.671 176.117 0.350 0.000 1.003 47 I CA -0.822 60.597 61.300 0.199 0.000 1.127 47 I CB 1.480 39.592 38.000 0.187 0.000 1.304 47 I HN 0.030 nan 8.210 nan 0.000 0.446 48 Y N 1.125 121.544 120.300 0.198 0.000 2.597 48 Y HA 0.580 5.131 4.550 0.002 0.000 0.340 48 Y C -1.086 174.989 175.900 0.291 0.000 1.097 48 Y CA -1.866 56.435 58.100 0.336 0.000 1.037 48 Y CB 1.096 39.683 38.460 0.210 0.000 1.305 48 Y HN 0.546 nan 8.280 nan 0.000 0.463 49 D N 2.446 123.149 120.400 0.505 0.000 3.278 49 D HA -0.169 4.473 4.640 0.002 0.000 0.233 49 D C 0.693 177.163 176.300 0.284 0.000 1.149 49 D CA 1.745 55.938 54.000 0.323 0.000 0.957 49 D CB -1.102 39.845 40.800 0.246 0.000 0.913 49 D HN 0.977 nan 8.370 nan 0.000 0.409 50 T N -1.599 113.072 114.554 0.193 0.000 9.451 50 T HA -0.345 4.006 4.350 0.002 0.000 0.410 50 T C 0.792 175.622 174.700 0.215 0.000 1.511 50 T CA 2.477 64.702 62.100 0.209 0.000 2.484 50 T CB -0.976 68.038 68.868 0.244 0.000 2.946 50 T HN 1.239 nan 8.240 nan 0.000 1.216 51 S N -1.478 114.289 115.700 0.112 0.000 4.266 51 S HA 0.251 4.722 4.470 0.002 0.000 0.071 51 S C -0.940 173.582 174.600 -0.130 0.000 0.860 51 S CA -0.989 57.222 58.200 0.017 0.000 0.847 51 S CB -0.231 62.995 63.200 0.045 0.000 0.824 51 S HN 0.542 nan 8.310 nan 0.000 0.757 52 K N 1.866 122.060 120.400 -0.344 0.000 2.274 52 K HA 0.573 4.894 4.320 0.002 0.000 0.262 52 K C -0.237 176.087 176.600 -0.460 0.000 0.961 52 K CA -0.785 55.197 56.287 -0.509 0.000 0.833 52 K CB 1.700 33.679 32.500 -0.869 0.000 1.102 52 K HN 0.331 nan 8.250 nan 0.000 0.436 53 L N 2.570 123.639 121.223 -0.257 0.000 2.456 53 L HA 0.091 4.432 4.340 0.002 0.000 0.272 53 L C 0.493 177.303 176.870 -0.100 0.000 1.189 53 L CA 0.259 54.971 54.840 -0.212 0.000 0.846 53 L CB 0.208 42.151 42.059 -0.194 0.000 1.111 53 L HN 0.665 nan 8.230 nan 0.000 0.475 54 T N 1.218 115.730 114.554 -0.071 0.000 2.910 54 T HA 0.113 4.464 4.350 0.002 0.000 0.293 54 T C 0.447 175.110 174.700 -0.062 0.000 1.015 54 T CA -0.597 61.536 62.100 0.055 0.000 1.094 54 T CB 0.974 69.876 68.868 0.057 0.000 0.968 54 T HN 0.608 nan 8.240 nan 0.000 0.521 55 S N 1.740 117.436 115.700 -0.007 0.000 2.626 55 S HA 0.335 4.806 4.470 0.002 0.000 0.303 55 S C 1.570 176.137 174.600 -0.056 0.000 1.256 55 S CA 0.576 58.759 58.200 -0.027 0.000 1.069 55 S CB -0.157 63.043 63.200 -0.001 0.000 0.807 55 S HN 1.175 nan 8.310 nan 0.000 0.500 56 G N 1.924 110.680 108.800 -0.073 0.000 2.376 56 G HA2 -0.241 3.720 3.960 0.002 0.000 0.208 56 G HA3 -0.241 3.720 3.960 0.002 0.000 0.208 56 G C 0.059 174.867 174.900 -0.152 0.000 1.032 56 G CA -0.300 44.759 45.100 -0.068 0.000 0.641 56 G HN 0.780 nan 8.290 nan 0.000 0.503 57 V N 4.644 124.352 119.914 -0.342 0.000 2.485 57 V HA 0.344 4.465 4.120 0.002 0.000 0.287 57 V C -1.200 174.764 176.094 -0.216 0.000 1.022 57 V CA -0.761 61.197 62.300 -0.571 0.000 1.067 57 V CB 0.635 31.877 31.823 -0.968 0.000 0.967 57 V HN 0.338 nan 8.190 nan 0.000 0.479 58 P HA -0.056 nan 4.420 nan 0.000 0.263 58 P C 0.912 178.264 177.300 0.088 0.000 1.168 58 P CA 0.239 63.398 63.100 0.097 0.000 0.759 58 P CB 0.311 32.171 31.700 0.267 0.000 0.782 59 V N 2.598 122.526 119.914 0.023 0.000 3.444 59 V HA -0.189 3.932 4.120 0.002 0.000 0.271 59 V C 2.227 178.310 176.094 -0.018 0.000 1.188 59 V CA 1.343 63.640 62.300 -0.005 0.000 1.168 59 V CB -1.628 30.181 31.823 -0.023 0.000 0.810 59 V HN 0.558 nan 8.190 nan 0.000 0.500 60 R N 0.023 120.498 120.500 -0.040 0.000 2.148 60 R HA 0.010 4.351 4.340 0.002 0.000 0.227 60 R C 0.681 176.836 176.300 -0.240 0.000 1.103 60 R CA 0.653 56.654 56.100 -0.165 0.000 0.983 60 R CB -0.503 29.649 30.300 -0.246 0.000 0.874 60 R HN 0.450 nan 8.270 nan 0.000 0.451 61 F N 1.974 121.871 119.950 -0.088 0.000 2.406 61 F HA 0.248 4.777 4.527 0.002 0.000 0.327 61 F C 0.712 176.421 175.800 -0.152 0.000 1.153 61 F CA 0.227 58.153 58.000 -0.124 0.000 1.218 61 F CB 1.335 40.259 39.000 -0.126 0.000 1.215 61 F HN 0.135 nan 8.300 nan 0.000 0.570 62 S N 0.080 115.794 115.700 0.022 0.000 2.580 62 S HA 0.694 5.165 4.470 0.002 0.000 0.281 62 S C -0.896 173.636 174.600 -0.113 0.000 1.129 62 S CA -0.805 57.362 58.200 -0.055 0.000 0.862 62 S CB 0.991 64.157 63.200 -0.057 0.000 1.090 62 S HN 1.015 nan 8.310 nan 0.000 0.451 63 G N 0.239 108.990 108.800 -0.081 0.000 2.644 63 G HA2 0.902 4.864 3.960 0.002 0.000 0.307 63 G HA3 0.902 4.864 3.960 0.002 0.000 0.307 63 G C -0.461 174.462 174.900 0.038 0.000 1.250 63 G CA -0.394 44.679 45.100 -0.045 0.000 0.996 63 G HN 2.058 nan 8.290 nan 0.000 0.489 64 S N -2.019 113.750 115.700 0.115 0.000 2.645 64 S HA 0.846 5.317 4.470 0.002 0.000 0.268 64 S C -0.370 174.301 174.600 0.118 0.000 1.110 64 S CA 0.506 58.774 58.200 0.113 0.000 0.823 64 S CB 1.304 64.521 63.200 0.028 0.000 1.091 64 S HN 2.637 nan 8.310 nan 0.000 0.466 65 G N 0.247 109.018 108.800 -0.047 0.000 2.359 65 G HA2 0.553 4.514 3.960 0.002 0.000 0.293 65 G HA3 0.553 4.514 3.960 0.002 0.000 0.293 65 G C -1.050 173.483 174.900 -0.612 0.000 1.300 65 G CA 0.116 44.973 45.100 -0.405 0.000 0.888 65 G HN 2.219 nan 8.290 nan 0.000 0.541 66 S N -1.522 113.724 115.700 -0.756 0.000 2.603 66 S HA 0.701 5.172 4.470 0.002 0.000 0.274 66 S C 1.011 175.361 174.600 -0.418 0.000 1.168 66 S CA 0.681 58.573 58.200 -0.513 0.000 0.963 66 S CB 1.367 64.423 63.200 -0.240 0.000 1.078 66 S HN 2.904 nan 8.310 nan 0.000 0.477 67 G N 1.893 110.574 108.800 -0.199 0.000 2.934 67 G HA2 -0.313 3.648 3.960 0.002 0.000 0.231 67 G HA3 -0.313 3.648 3.960 0.002 0.000 0.231 67 G C 0.546 175.472 174.900 0.043 0.000 1.235 67 G CA 1.010 46.099 45.100 -0.018 0.000 0.812 67 G HN 1.812 nan 8.290 nan 0.000 0.521 68 T N -0.623 113.911 114.554 -0.033 0.000 4.314 68 T HA 0.543 4.894 4.350 0.002 0.000 0.234 68 T C -0.681 174.012 174.700 -0.012 0.000 0.954 68 T CA 1.394 63.507 62.100 0.021 0.000 1.329 68 T CB -0.587 68.291 68.868 0.015 0.000 0.883 68 T HN 1.689 nan 8.240 nan 0.000 0.577 69 S N 1.392 117.064 115.700 -0.046 0.000 2.551 69 S HA 0.373 4.844 4.470 0.002 0.000 0.333 69 S C -1.974 172.503 174.600 -0.206 0.000 0.664 69 S CA -0.558 57.616 58.200 -0.044 0.000 0.708 69 S CB -0.193 62.969 63.200 -0.064 0.000 1.040 69 S HN 0.384 nan 8.310 nan 0.000 0.544 70 Y N 1.748 122.113 120.300 0.110 0.000 2.665 70 Y HA 0.852 5.403 4.550 0.002 0.000 0.336 70 Y C 0.410 176.472 175.900 0.269 0.000 1.085 70 Y CA -0.200 58.009 58.100 0.181 0.000 1.096 70 Y CB 2.277 40.875 38.460 0.229 0.000 1.301 70 Y HN 0.817 nan 8.280 nan 0.000 0.493 71 S N 0.332 116.302 115.700 0.450 0.000 2.543 71 S HA 0.604 5.075 4.470 0.002 0.000 0.274 71 S C -1.897 172.602 174.600 -0.169 0.000 1.149 71 S CA -0.884 57.436 58.200 0.200 0.000 0.866 71 S CB 1.400 64.647 63.200 0.079 0.000 1.111 71 S HN 0.742 nan 8.310 nan 0.000 0.457 72 L N 1.129 121.958 121.223 -0.655 0.000 2.358 72 L HA 0.900 5.241 4.340 0.002 0.000 0.268 72 L C -0.870 175.781 176.870 -0.365 0.000 1.032 72 L CA 0.014 54.369 54.840 -0.808 0.000 0.805 72 L CB 2.096 43.344 42.059 -1.352 0.000 1.253 72 L HN 0.991 nan 8.230 nan 0.000 0.452 73 T N 3.514 117.918 114.554 -0.250 0.000 3.041 73 T HA 0.492 4.843 4.350 0.002 0.000 0.321 73 T C -0.899 173.690 174.700 -0.186 0.000 1.184 73 T CA -0.324 61.674 62.100 -0.169 0.000 1.050 73 T CB 1.271 70.062 68.868 -0.128 0.000 1.159 73 T HN 0.363 nan 8.240 nan 0.000 0.469 74 I N 2.650 123.078 120.570 -0.237 0.000 2.355 74 I HA 0.445 4.616 4.170 0.002 0.000 0.288 74 I C -0.084 175.880 176.117 -0.256 0.000 0.999 74 I CA -0.809 60.253 61.300 -0.397 0.000 1.163 74 I CB 1.245 38.929 38.000 -0.526 0.000 1.316 74 I HN 0.433 nan 8.210 nan 0.000 0.454 75 N N 3.891 122.448 118.700 -0.238 0.000 2.558 75 N HA 0.223 4.964 4.740 0.002 0.000 0.233 75 N C -0.435 174.983 175.510 -0.153 0.000 1.038 75 N CA 0.315 53.272 53.050 -0.156 0.000 0.934 75 N CB 0.506 38.921 38.487 -0.119 0.000 1.175 75 N HN 0.662 nan 8.380 nan 0.000 0.512 76 T N 2.212 116.688 114.554 -0.130 0.000 3.455 76 T HA -0.204 4.148 4.350 0.002 0.000 0.416 76 T C -0.232 174.379 174.700 -0.147 0.000 0.766 76 T CA -0.031 62.003 62.100 -0.110 0.000 2.199 76 T CB -1.075 67.741 68.868 -0.085 0.000 1.725 76 T HN 0.534 nan 8.240 nan 0.000 0.751 77 M N 2.678 122.196 119.600 -0.136 0.000 2.245 77 M HA 0.333 4.815 4.480 0.002 0.000 0.330 77 M C 0.496 176.757 176.300 -0.065 0.000 1.098 77 M CA 0.474 55.695 55.300 -0.132 0.000 1.172 77 M CB 0.519 33.069 32.600 -0.083 0.000 1.467 77 M HN 0.495 nan 8.290 nan 0.000 0.454 78 E N 1.359 121.545 120.200 -0.024 0.000 2.476 78 E HA 0.504 4.855 4.350 0.002 0.000 0.246 78 E C 0.404 177.027 176.600 0.037 0.000 0.872 78 E CA -0.096 56.311 56.400 0.013 0.000 0.867 78 E CB 0.677 30.398 29.700 0.035 0.000 1.533 78 E HN 0.757 nan 8.360 nan 0.000 0.399 79 A N 0.714 123.557 122.820 0.038 0.000 1.835 79 A HA -0.183 4.138 4.320 0.002 0.000 0.215 79 A C 1.167 178.792 177.584 0.068 0.000 1.199 79 A CA 1.910 53.969 52.037 0.038 0.000 0.615 79 A CB -0.812 18.206 19.000 0.029 0.000 0.838 79 A HN 0.586 nan 8.150 nan 0.000 0.444 80 E N -0.104 120.154 120.200 0.097 0.000 2.335 80 E HA 0.024 4.375 4.350 0.002 0.000 0.191 80 E C -0.627 176.101 176.600 0.213 0.000 1.150 80 E CA 0.357 56.835 56.400 0.130 0.000 1.001 80 E CB -0.187 29.594 29.700 0.135 0.000 1.127 80 E HN 0.419 nan 8.360 nan 0.000 0.462 81 D N 1.056 121.589 120.400 0.221 0.000 2.395 81 D HA 0.118 4.759 4.640 0.002 0.000 0.213 81 D C 0.104 176.559 176.300 0.258 0.000 1.110 81 D CA -0.102 54.116 54.000 0.365 0.000 0.835 81 D CB 0.561 41.545 40.800 0.307 0.000 0.965 81 D HN 0.279 nan 8.370 nan 0.000 0.505 82 A N 0.942 123.832 122.820 0.116 0.000 2.473 82 A HA 0.566 4.887 4.320 0.002 0.000 0.282 82 A C 0.455 177.997 177.584 -0.071 0.000 1.163 82 A CA 0.444 52.496 52.037 0.026 0.000 0.827 82 A CB -0.271 18.734 19.000 0.007 0.000 1.098 82 A HN 0.211 nan 8.150 nan 0.000 0.515 83 A N 2.228 124.930 122.820 -0.197 0.000 2.343 83 A HA 0.670 4.992 4.320 0.002 0.000 0.296 83 A C -0.393 176.820 177.584 -0.619 0.000 1.020 83 A CA -0.312 51.490 52.037 -0.392 0.000 0.579 83 A CB -0.015 18.700 19.000 -0.476 0.000 1.441 83 A HN 1.009 nan 8.150 nan 0.000 0.552 84 T N 1.069 115.261 114.554 -0.603 0.000 2.779 84 T HA 0.616 4.967 4.350 0.002 0.000 0.280 84 T C -1.241 173.080 174.700 -0.632 0.000 0.987 84 T CA 0.142 61.906 62.100 -0.559 0.000 0.966 84 T CB 0.424 69.067 68.868 -0.375 0.000 0.933 84 T HN 0.384 nan 8.240 nan 0.000 0.442 85 Y N 1.897 122.132 120.300 -0.108 0.000 2.353 85 Y HA 0.431 4.982 4.550 0.002 0.000 0.340 85 Y C -0.370 175.577 175.900 0.079 0.000 0.972 85 Y CA -1.060 57.091 58.100 0.085 0.000 1.157 85 Y CB 0.790 39.349 38.460 0.164 0.000 1.157 85 Y HN 0.607 nan 8.280 nan 0.000 0.495 86 Y N 2.786 123.367 120.300 0.467 0.000 2.334 86 Y HA 0.358 4.909 4.550 0.003 0.000 0.336 86 Y C 0.502 176.591 175.900 0.316 0.000 0.960 86 Y CA -1.351 56.974 58.100 0.375 0.000 1.164 86 Y CB 0.853 39.526 38.460 0.355 0.000 1.155 86 Y HN 0.741 nan 8.280 nan 0.000 0.478 87 c N 3.215 121.850 118.600 0.057 0.000 2.656 87 c HA 0.596 5.167 4.570 0.002 0.000 0.391 87 c C -0.233 173.764 174.090 -0.155 0.000 1.300 87 c CA -0.412 55.549 56.329 -0.613 0.000 2.302 87 c CB 0.882 42.634 42.510 -1.264 0.000 2.655 87 c HN 0.865 nan 8.230 nan 0.000 0.656 88 Q N 2.081 121.705 119.800 -0.293 0.000 2.281 88 Q HA 0.390 4.731 4.340 0.002 0.000 0.263 88 Q C -1.311 174.515 176.000 -0.290 0.000 0.989 88 Q CA -0.020 55.598 55.803 -0.308 0.000 0.852 88 Q CB 2.164 30.624 28.738 -0.464 0.000 1.337 88 Q HN 1.035 nan 8.270 nan 0.000 0.418 89 Q N 2.122 121.760 119.800 -0.270 0.000 2.195 89 Q HA 0.613 4.954 4.340 0.002 0.000 0.250 89 Q C -0.687 175.318 176.000 0.008 0.000 0.988 89 Q CA -0.350 55.355 55.803 -0.164 0.000 0.911 89 Q CB 1.408 30.052 28.738 -0.157 0.000 1.258 89 Q HN 0.677 nan 8.270 nan 0.000 0.475 90 W N 1.011 122.261 121.300 -0.083 0.000 0.548 90 W HA 0.192 4.852 4.660 -0.000 0.000 0.222 90 W C 0.103 176.642 176.519 0.033 0.000 0.679 90 W CA 0.042 57.380 57.345 -0.012 0.000 1.068 90 W CB 0.166 29.645 29.460 0.031 0.000 0.801 90 W HN 0.920 nan 8.180 nan 0.000 0.394 91 S N -0.299 115.538 115.700 0.229 0.000 2.461 91 S HA 0.152 4.623 4.470 0.002 0.000 0.228 91 S C 0.648 175.358 174.600 0.183 0.000 1.005 91 S CA 0.880 59.181 58.200 0.169 0.000 0.942 91 S CB 0.269 63.529 63.200 0.101 0.000 0.776 91 S HN -0.031 nan 8.310 nan 0.000 0.514 92 S N 0.290 116.110 115.700 0.200 0.000 2.542 92 S HA 0.505 4.976 4.470 0.002 0.000 0.293 92 S C -1.223 173.527 174.600 0.251 0.000 1.089 92 S CA -0.715 57.598 58.200 0.188 0.000 0.961 92 S CB 1.355 64.616 63.200 0.101 0.000 1.062 92 S HN 0.526 nan 8.310 nan 0.000 0.483 93 H N 2.859 122.021 119.070 0.153 0.000 2.502 93 H HA 0.532 5.089 4.556 0.002 0.000 0.327 93 H C -2.161 173.188 175.328 0.034 0.000 1.099 93 H CA -0.963 55.158 56.048 0.122 0.000 1.323 93 H CB 0.761 30.617 29.762 0.156 0.000 1.450 93 H HN 0.330 nan 8.280 nan 0.000 0.502 94 P HA 0.145 nan 4.420 nan 0.000 0.281 94 P C -0.959 176.024 177.300 -0.527 0.000 1.264 94 P CA -0.945 61.717 63.100 -0.729 0.000 0.824 94 P CB 1.196 32.552 31.700 -0.573 0.000 1.092 95 Q N 0.556 119.841 119.800 -0.858 0.000 2.524 95 Q HA 0.385 4.726 4.340 0.002 0.000 0.246 95 Q C 0.004 175.737 176.000 -0.445 0.000 1.063 95 Q CA 0.173 55.507 55.803 -0.781 0.000 0.945 95 Q CB -1.065 26.850 28.738 -1.372 0.000 1.292 95 Q HN 0.627 nan 8.270 nan 0.000 0.518 96 T N -2.208 112.146 114.554 -0.334 0.000 2.889 96 T HA 0.731 5.082 4.350 0.002 0.000 0.315 96 T C -0.709 173.898 174.700 -0.155 0.000 1.291 96 T CA -0.831 61.192 62.100 -0.128 0.000 1.028 96 T CB 0.537 69.357 68.868 -0.080 0.000 1.235 96 T HN 0.390 nan 8.240 nan 0.000 0.491 97 F N 0.205 120.090 119.950 -0.108 0.000 2.518 97 F HA 0.764 5.292 4.527 0.001 0.000 0.338 97 F C 1.468 177.262 175.800 -0.011 0.000 1.065 97 F CA -0.892 57.078 58.000 -0.051 0.000 1.012 97 F CB 1.132 40.090 39.000 -0.070 0.000 1.297 97 F HN 0.973 nan 8.300 nan 0.000 0.489 98 G N -0.521 108.430 108.800 0.252 0.000 2.543 98 G HA2 0.394 4.355 3.960 0.002 0.000 0.290 98 G HA3 0.394 4.355 3.960 0.002 0.000 0.290 98 G C 0.875 175.930 174.900 0.259 0.000 1.310 98 G CA -0.291 44.922 45.100 0.187 0.000 1.025 98 G HN 0.850 nan 8.290 nan 0.000 0.502 99 G N -1.527 107.378 108.800 0.174 0.000 2.448 99 G HA2 0.439 4.401 3.960 0.002 0.000 0.218 99 G HA3 0.439 4.401 3.960 0.002 0.000 0.218 99 G C 0.999 175.992 174.900 0.156 0.000 1.135 99 G CA 1.066 46.262 45.100 0.160 0.000 0.784 99 G HN 2.030 nan 8.290 nan 0.000 0.543 100 G N -2.216 106.618 108.800 0.057 0.000 2.675 100 G HA2 0.184 4.146 3.960 0.002 0.000 0.686 100 G HA3 0.184 4.146 3.960 0.002 0.000 0.686 100 G C -0.655 174.153 174.900 -0.153 0.000 1.215 100 G CA -0.312 44.589 45.100 -0.332 0.000 0.777 100 G HN 0.591 nan 8.290 nan 0.000 0.638 101 T N 1.909 116.386 114.554 -0.128 0.000 2.847 101 T HA 0.497 4.848 4.350 0.002 0.000 0.291 101 T C 0.224 174.881 174.700 -0.072 0.000 0.998 101 T CA -0.582 61.507 62.100 -0.018 0.000 0.967 101 T CB 1.433 70.370 68.868 0.115 0.000 0.954 101 T HN 0.704 nan 8.240 nan 0.000 0.441 102 K N 3.533 123.883 120.400 -0.084 0.000 2.249 102 K HA 0.451 4.772 4.320 0.002 0.000 0.280 102 K C -0.895 175.693 176.600 -0.020 0.000 1.033 102 K CA -0.656 55.570 56.287 -0.102 0.000 0.946 102 K CB 0.625 33.078 32.500 -0.078 0.000 1.005 102 K HN 0.362 nan 8.250 nan 0.000 0.469 103 L N 4.141 125.347 121.223 -0.029 0.000 2.287 103 L HA 0.326 4.667 4.340 0.002 0.000 0.287 103 L C -0.954 175.944 176.870 0.046 0.000 1.022 103 L CA 0.145 55.025 54.840 0.067 0.000 0.814 103 L CB 1.350 43.533 42.059 0.208 0.000 1.217 103 L HN 0.672 nan 8.230 nan 0.000 0.420 104 E N 4.288 124.531 120.200 0.071 0.000 2.248 104 E HA 0.368 4.719 4.350 0.002 0.000 0.267 104 E C -0.904 175.753 176.600 0.096 0.000 0.877 104 E CA -1.086 55.364 56.400 0.084 0.000 0.759 104 E CB 2.231 32.006 29.700 0.125 0.000 1.182 104 E HN 0.411 nan 8.360 nan 0.000 0.418 105 I N 2.346 122.959 120.570 0.072 0.000 2.775 105 I HA -0.068 4.103 4.170 0.002 0.000 0.290 105 I C 0.179 176.324 176.117 0.047 0.000 1.203 105 I CA 0.588 61.908 61.300 0.034 0.000 1.433 105 I CB -0.124 37.866 38.000 -0.016 0.000 1.354 105 I HN 0.338 nan 8.210 nan 0.000 0.579 106 L N 7.241 128.436 121.223 -0.048 0.000 2.307 106 L HA 0.637 4.978 4.340 0.002 0.000 0.282 106 L C 0.239 176.859 176.870 -0.417 0.000 1.051 106 L CA -0.370 54.344 54.840 -0.211 0.000 0.804 106 L CB 0.541 42.567 42.059 -0.056 0.000 1.197 106 L HN 0.829 nan 8.230 nan 0.000 0.431 107 R N 3.393 123.392 120.500 -0.835 0.000 2.962 107 R HA 0.765 5.106 4.340 0.002 0.000 0.256 107 R C -1.066 175.005 176.300 -0.381 0.000 1.199 107 R CA -0.714 55.073 56.100 -0.522 0.000 1.012 107 R CB 0.905 30.944 30.300 -0.436 0.000 1.289 107 R HN 0.492 nan 8.270 nan 0.000 0.462 108 A N 1.667 124.374 122.820 -0.188 0.000 2.500 108 A HA 0.122 4.443 4.320 0.002 0.000 0.285 108 A C -0.760 176.837 177.584 0.022 0.000 1.183 108 A CA 0.084 52.083 52.037 -0.063 0.000 0.851 108 A CB -1.114 17.871 19.000 -0.026 0.000 1.091 108 A HN 0.601 nan 8.150 nan 0.000 0.521 109 D N 1.472 121.923 120.400 0.084 0.000 2.752 109 D HA 0.254 4.895 4.640 0.002 0.000 0.225 109 D C 0.406 176.844 176.300 0.230 0.000 1.104 109 D CA 2.072 56.207 54.000 0.225 0.000 0.832 109 D CB 0.352 41.251 40.800 0.165 0.000 1.161 109 D HN 0.754 nan 8.370 nan 0.000 0.505 110 A N 1.912 124.943 122.820 0.351 0.000 2.371 110 A HA 0.751 5.072 4.320 0.002 0.000 0.311 110 A C -0.377 177.450 177.584 0.404 0.000 1.068 110 A CA -0.629 51.591 52.037 0.305 0.000 0.744 110 A CB 1.604 20.744 19.000 0.232 0.000 1.239 110 A HN 0.583 nan 8.150 nan 0.000 0.435 111 A N 3.452 126.443 122.820 0.285 0.000 2.401 111 A HA 0.675 4.996 4.320 0.002 0.000 0.259 111 A C -2.258 175.390 177.584 0.108 0.000 1.103 111 A CA -1.367 50.810 52.037 0.233 0.000 0.789 111 A CB -0.398 18.702 19.000 0.167 0.000 1.035 111 A HN 0.605 nan 8.150 nan 0.000 0.491 112 P HA 0.099 nan 4.420 nan 0.000 0.267 112 P C -0.362 176.922 177.300 -0.026 0.000 1.209 112 P CA 0.243 63.293 63.100 -0.084 0.000 0.763 112 P CB 0.187 31.661 31.700 -0.376 0.000 0.816 113 T N 3.239 117.810 114.554 0.027 0.000 2.775 113 T HA 0.170 4.521 4.350 0.002 0.000 0.281 113 T C 0.569 175.280 174.700 0.018 0.000 0.908 113 T CA -0.183 61.934 62.100 0.028 0.000 1.123 113 T CB -0.305 68.595 68.868 0.054 0.000 0.879 113 T HN 0.114 nan 8.240 nan 0.000 0.547 114 V N 3.865 123.769 119.914 -0.017 0.000 2.432 114 V HA 0.374 4.495 4.120 0.002 0.000 0.275 114 V C 0.438 176.508 176.094 -0.040 0.000 1.043 114 V CA -0.400 61.879 62.300 -0.036 0.000 0.925 114 V CB 1.490 33.258 31.823 -0.091 0.000 0.985 114 V HN 0.828 nan 8.190 nan 0.000 0.466 115 S N 5.378 121.071 115.700 -0.011 0.000 2.500 115 S HA 0.676 5.147 4.470 0.002 0.000 0.301 115 S C -0.768 173.653 174.600 -0.299 0.000 1.092 115 S CA -0.437 57.673 58.200 -0.151 0.000 1.030 115 S CB 1.661 64.873 63.200 0.019 0.000 1.031 115 S HN 0.589 nan 8.310 nan 0.000 0.483 116 I N 2.918 123.134 120.570 -0.589 0.000 2.608 116 I HA 0.626 4.797 4.170 0.002 0.000 0.295 116 I C -1.973 173.641 176.117 -0.839 0.000 1.049 116 I CA -1.022 60.002 61.300 -0.460 0.000 1.063 116 I CB 1.422 39.308 38.000 -0.191 0.000 1.248 116 I HN 0.604 nan 8.210 nan 0.000 0.424 117 F N 7.154 126.948 119.950 -0.259 0.000 2.565 117 F HA 0.592 5.120 4.527 0.002 0.000 0.313 117 F C -2.286 173.230 175.800 -0.473 0.000 1.091 117 F CA -1.711 56.078 58.000 -0.351 0.000 0.915 117 F CB 2.132 40.939 39.000 -0.322 0.000 1.208 117 F HN 0.260 nan 8.300 nan 0.000 0.453 118 P HA 0.354 nan 4.420 nan 0.000 0.284 118 P C -2.785 174.375 177.300 -0.233 0.000 1.258 118 P CA -2.121 60.666 63.100 -0.521 0.000 0.824 118 P CB 0.623 31.976 31.700 -0.579 0.000 1.038 119 P HA 0.017 nan 4.420 nan 0.000 0.265 119 P C 0.026 177.244 177.300 -0.137 0.000 1.187 119 P CA 0.469 63.417 63.100 -0.254 0.000 0.766 119 P CB -0.039 31.393 31.700 -0.446 0.000 0.820 120 S N 1.188 116.816 115.700 -0.120 0.000 2.566 120 S HA 0.001 4.472 4.470 0.002 0.000 0.280 120 S C 1.528 176.102 174.600 -0.043 0.000 1.343 120 S CA 0.033 58.190 58.200 -0.072 0.000 1.036 120 S CB 0.126 63.279 63.200 -0.078 0.000 0.866 120 S HN 0.616 nan 8.310 nan 0.000 0.526 121 S N 0.849 116.540 115.700 -0.015 0.000 2.402 121 S HA -0.148 4.323 4.470 0.002 0.000 0.229 121 S C 1.261 175.856 174.600 -0.007 0.000 1.021 121 S CA 0.978 59.180 58.200 0.004 0.000 0.974 121 S CB -0.509 62.701 63.200 0.017 0.000 0.800 121 S HN 0.703 nan 8.310 nan 0.000 0.484 122 E N 1.616 121.804 120.200 -0.020 0.000 2.072 122 E HA -0.120 4.231 4.350 0.002 0.000 0.191 122 E C 2.249 178.830 176.600 -0.033 0.000 0.985 122 E CA 1.353 57.739 56.400 -0.023 0.000 0.801 122 E CB -0.373 29.311 29.700 -0.027 0.000 0.750 122 E HN 0.821 nan 8.360 nan 0.000 0.452 123 Q N 0.610 120.379 119.800 -0.051 0.000 2.016 123 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 123 Q C 2.141 178.107 176.000 -0.056 0.000 0.978 123 Q CA 1.205 56.969 55.803 -0.065 0.000 0.833 123 Q CB -0.198 28.481 28.738 -0.098 0.000 0.895 123 Q HN 0.289 nan 8.270 nan 0.000 0.427 124 L N 0.456 121.648 121.223 -0.052 0.000 2.043 124 L HA -0.211 4.130 4.340 0.002 0.000 0.212 124 L C 2.405 179.272 176.870 -0.004 0.000 1.075 124 L CA 1.594 56.419 54.840 -0.025 0.000 0.752 124 L CB -0.637 41.432 42.059 0.017 0.000 0.891 124 L HN 0.316 nan 8.230 nan 0.000 0.432 125 T N -1.229 113.323 114.554 -0.004 0.000 3.070 125 T HA -0.151 4.200 4.350 0.002 0.000 0.270 125 T C 1.498 176.194 174.700 -0.007 0.000 1.175 125 T CA 1.403 63.502 62.100 -0.002 0.000 1.073 125 T CB -0.098 68.768 68.868 -0.004 0.000 0.840 125 T HN 0.321 nan 8.240 nan 0.000 0.576 126 S N -1.766 113.925 115.700 -0.015 0.000 2.787 126 S HA 0.452 4.923 4.470 0.002 0.000 0.255 126 S C 1.524 176.113 174.600 -0.018 0.000 1.051 126 S CA 0.146 58.335 58.200 -0.018 0.000 1.124 126 S CB 1.222 64.407 63.200 -0.026 0.000 1.104 126 S HN 0.573 nan 8.310 nan 0.000 0.623 127 G N 1.330 110.121 108.800 -0.016 0.000 2.284 127 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 127 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 127 G C 0.366 175.252 174.900 -0.023 0.000 1.009 127 G CA -0.295 44.798 45.100 -0.010 0.000 0.625 127 G HN 0.819 nan 8.290 nan 0.000 0.501 128 G N -0.072 108.700 108.800 -0.046 0.000 2.504 128 G HA2 0.781 4.742 3.960 0.002 0.000 0.288 128 G HA3 0.781 4.742 3.960 0.002 0.000 0.288 128 G C -0.198 174.625 174.900 -0.128 0.000 1.182 128 G CA 0.318 45.373 45.100 -0.076 0.000 0.894 128 G HN 1.701 nan 8.290 nan 0.000 0.521 129 A N 0.553 123.257 122.820 -0.193 0.000 2.497 129 A HA 0.676 4.997 4.320 0.002 0.000 0.280 129 A C -0.298 177.055 177.584 -0.384 0.000 1.065 129 A CA -0.476 51.344 52.037 -0.362 0.000 0.781 129 A CB 1.049 19.696 19.000 -0.590 0.000 1.289 129 A HN 1.424 nan 8.150 nan 0.000 0.415 130 S N 0.984 116.470 115.700 -0.355 0.000 2.519 130 S HA 0.713 5.184 4.470 0.002 0.000 0.309 130 S C -0.478 173.920 174.600 -0.337 0.000 1.100 130 S CA -0.743 57.261 58.200 -0.327 0.000 1.059 130 S CB 1.559 64.618 63.200 -0.234 0.000 1.008 130 S HN 0.825 nan 8.310 nan 0.000 0.478 131 V N 2.996 122.688 119.914 -0.370 0.000 2.394 131 V HA 0.495 4.616 4.120 0.002 0.000 0.282 131 V C -0.368 175.658 176.094 -0.113 0.000 1.031 131 V CA -0.660 61.489 62.300 -0.253 0.000 0.881 131 V CB 1.352 33.021 31.823 -0.256 0.000 0.982 131 V HN 0.801 nan 8.190 nan 0.000 0.451 132 V N 4.016 123.943 119.914 0.022 0.000 2.409 132 V HA 0.327 4.448 4.120 0.002 0.000 0.291 132 V C -0.207 175.945 176.094 0.097 0.000 1.020 132 V CA -0.429 61.872 62.300 0.000 0.000 0.848 132 V CB 1.689 33.346 31.823 -0.276 0.000 0.990 132 V HN 0.987 nan 8.190 nan 0.000 0.430 133 c N 6.622 125.331 118.600 0.182 0.000 2.264 133 c HA 0.623 5.194 4.570 0.002 0.000 0.324 133 c C -0.365 173.790 174.090 0.108 0.000 1.267 133 c CA -0.651 55.710 56.329 0.054 0.000 1.618 133 c CB -0.365 42.091 42.510 -0.089 0.000 2.278 133 c HN 0.655 nan 8.230 nan 0.000 0.499 134 F N 6.112 126.139 119.950 0.129 0.000 2.391 134 F HA 0.483 5.011 4.527 0.002 0.000 0.359 134 F C 0.325 176.128 175.800 0.005 0.000 1.122 134 F CA -0.986 57.063 58.000 0.083 0.000 1.120 134 F CB 0.738 39.837 39.000 0.164 0.000 1.142 134 F HN 0.311 nan 8.300 nan 0.000 0.483 135 L N 4.627 125.935 121.223 0.142 0.000 2.262 135 L HA 0.474 4.815 4.340 0.002 0.000 0.288 135 L C -0.176 176.751 176.870 0.095 0.000 1.035 135 L CA -0.356 54.478 54.840 -0.010 0.000 0.820 135 L CB 0.516 42.428 42.059 -0.244 0.000 1.204 135 L HN 0.504 nan 8.230 nan 0.000 0.424 136 N N 4.600 123.374 118.700 0.122 0.000 2.372 136 N HA 0.307 5.048 4.740 0.002 0.000 0.291 136 N C -0.999 174.648 175.510 0.228 0.000 1.024 136 N CA -0.699 52.447 53.050 0.159 0.000 0.873 136 N CB 1.528 40.064 38.487 0.083 0.000 1.206 136 N HN 0.614 nan 8.380 nan 0.000 0.486 137 N N 1.733 120.589 118.700 0.259 0.000 2.371 137 N HA -0.194 4.547 4.740 0.002 0.000 0.286 137 N C -1.466 174.243 175.510 0.331 0.000 1.438 137 N CA 0.881 54.050 53.050 0.197 0.000 0.640 137 N CB -1.101 37.456 38.487 0.116 0.000 0.914 137 N HN 0.580 nan 8.380 nan 0.000 0.495 138 F N -0.165 119.840 119.950 0.091 0.000 2.669 138 F HA 0.614 5.143 4.527 0.002 0.000 0.315 138 F C -1.987 173.975 175.800 0.271 0.000 1.109 138 F CA -1.163 56.889 58.000 0.087 0.000 1.028 138 F CB 0.892 39.776 39.000 -0.193 0.000 1.287 138 F HN 0.166 nan 8.300 nan 0.000 0.452 139 Y N 5.672 126.152 120.300 0.301 0.000 2.425 139 Y HA 0.693 5.244 4.550 0.002 0.000 0.344 139 Y C -2.525 173.623 175.900 0.413 0.000 0.969 139 Y CA -2.231 56.039 58.100 0.285 0.000 1.052 139 Y CB 2.724 41.276 38.460 0.152 0.000 1.215 139 Y HN 0.494 nan 8.280 nan 0.000 0.451 140 P HA 0.086 nan 4.420 nan 0.000 0.339 140 P C -0.495 176.644 177.300 -0.267 0.000 1.376 140 P CA 0.491 63.234 63.100 -0.596 0.000 0.797 140 P CB 1.008 32.527 31.700 -0.301 0.000 1.872 141 K N -2.013 118.124 120.400 -0.440 0.000 2.370 141 K HA 0.161 4.482 4.320 0.002 0.000 0.194 141 K C -0.198 176.425 176.600 0.039 0.000 1.070 141 K CA -0.035 55.958 56.287 -0.490 0.000 0.998 141 K CB -0.508 31.189 32.500 -1.339 0.000 0.911 141 K HN 0.068 nan 8.250 nan 0.000 0.533 142 D N 2.203 122.615 120.400 0.019 0.000 2.533 142 D HA 0.078 4.719 4.640 0.002 0.000 0.236 142 D C -0.110 176.358 176.300 0.281 0.000 1.137 142 D CA 0.639 54.697 54.000 0.098 0.000 0.867 142 D CB 0.726 41.548 40.800 0.036 0.000 1.170 142 D HN 0.130 nan 8.370 nan 0.000 0.474 143 I N 1.434 122.158 120.570 0.257 0.000 2.882 143 I HA 0.215 4.387 4.170 0.002 0.000 0.298 143 I C -1.589 174.630 176.117 0.171 0.000 1.462 143 I CA -0.553 60.876 61.300 0.214 0.000 1.000 143 I CB 2.013 40.100 38.000 0.144 0.000 1.340 143 I HN 0.310 nan 8.210 nan 0.000 0.462 144 N N 3.640 122.391 118.700 0.085 0.000 2.265 144 N HA 0.664 5.405 4.740 0.002 0.000 0.300 144 N C -1.546 173.959 175.510 -0.008 0.000 1.148 144 N CA -0.445 52.644 53.050 0.066 0.000 0.772 144 N CB 3.417 41.937 38.487 0.055 0.000 1.434 144 N HN 0.276 nan 8.380 nan 0.000 0.481 145 V N 1.063 120.970 119.914 -0.012 0.000 2.962 145 V HA 0.534 4.655 4.120 0.002 0.000 0.313 145 V C -1.262 174.798 176.094 -0.056 0.000 1.099 145 V CA -0.477 61.767 62.300 -0.093 0.000 0.971 145 V CB 2.411 34.155 31.823 -0.132 0.000 1.028 145 V HN 0.652 nan 8.190 nan 0.000 0.430 146 K N 3.826 124.131 120.400 -0.157 0.000 2.565 146 K HA 0.444 4.765 4.320 0.002 0.000 0.251 146 K C -2.186 174.307 176.600 -0.178 0.000 0.956 146 K CA -0.471 55.779 56.287 -0.061 0.000 0.809 146 K CB 1.517 33.990 32.500 -0.044 0.000 1.267 146 K HN 0.631 nan 8.250 nan 0.000 0.438 147 W N 3.284 124.592 121.300 0.014 0.000 2.496 147 W HA 0.455 5.117 4.660 0.002 0.000 0.327 147 W C -0.222 176.313 176.519 0.027 0.000 1.086 147 W CA -0.497 56.868 57.345 0.034 0.000 1.222 147 W CB 1.374 30.864 29.460 0.051 0.000 1.304 147 W HN 0.130 nan 8.180 nan 0.000 0.547 148 K N 4.165 124.717 120.400 0.252 0.000 2.535 148 K HA 0.408 4.730 4.320 0.002 0.000 0.253 148 K C -1.262 175.408 176.600 0.118 0.000 0.953 148 K CA -0.954 55.410 56.287 0.128 0.000 0.863 148 K CB 1.592 34.115 32.500 0.039 0.000 1.111 148 K HN 0.236 nan 8.250 nan 0.000 0.431 149 I N 3.100 123.689 120.570 0.032 0.000 2.304 149 I HA 0.056 4.227 4.170 0.002 0.000 0.291 149 I C 0.005 175.937 176.117 -0.310 0.000 1.018 149 I CA -0.009 61.187 61.300 -0.174 0.000 1.260 149 I CB 0.819 38.712 38.000 -0.178 0.000 1.390 149 I HN 0.558 nan 8.210 nan 0.000 0.475 150 D N 5.790 125.969 120.400 -0.369 0.000 2.697 150 D HA -0.197 4.444 4.640 0.002 0.000 0.238 150 D C 1.409 177.621 176.300 -0.148 0.000 1.152 150 D CA 1.438 55.292 54.000 -0.242 0.000 0.666 150 D CB -0.902 39.790 40.800 -0.180 0.000 1.037 150 D HN 1.106 nan 8.370 nan 0.000 0.423 151 G N -0.830 107.898 108.800 -0.120 0.000 2.238 151 G HA2 -0.379 3.582 3.960 0.002 0.000 0.270 151 G HA3 -0.379 3.582 3.960 0.002 0.000 0.270 151 G C 0.493 175.361 174.900 -0.053 0.000 0.977 151 G CA 1.023 46.081 45.100 -0.071 0.000 0.639 151 G HN 0.804 nan 8.290 nan 0.000 0.544 152 S N -0.016 115.642 115.700 -0.069 0.000 2.585 152 S HA 0.510 4.981 4.470 0.002 0.000 0.277 152 S C 0.132 174.721 174.600 -0.018 0.000 1.241 152 S CA -0.384 57.788 58.200 -0.046 0.000 1.041 152 S CB 1.307 64.469 63.200 -0.064 0.000 0.987 152 S HN 0.380 nan 8.310 nan 0.000 0.512 153 E N 1.804 122.008 120.200 0.006 0.000 2.313 153 E HA 0.344 4.695 4.350 0.002 0.000 0.276 153 E C -0.365 176.263 176.600 0.046 0.000 1.031 153 E CA -0.390 56.035 56.400 0.040 0.000 0.857 153 E CB 0.679 30.401 29.700 0.035 0.000 1.040 153 E HN 0.536 nan 8.360 nan 0.000 0.408 154 R N 2.761 123.313 120.500 0.086 0.000 2.621 154 R HA 0.182 4.523 4.340 0.002 0.000 0.284 154 R C -0.205 176.151 176.300 0.093 0.000 0.998 154 R CA -0.219 55.922 56.100 0.070 0.000 0.895 154 R CB 1.166 31.494 30.300 0.046 0.000 1.195 154 R HN 0.504 nan 8.270 nan 0.000 0.450 155 Q N 1.383 121.220 119.800 0.062 0.000 2.391 155 Q HA 0.211 4.552 4.340 0.002 0.000 0.243 155 Q C -0.481 175.543 176.000 0.039 0.000 0.874 155 Q CA 0.019 55.862 55.803 0.067 0.000 0.950 155 Q CB 0.670 29.443 28.738 0.058 0.000 1.103 155 Q HN 0.614 nan 8.270 nan 0.000 0.544 156 N N 0.175 118.887 118.700 0.019 0.000 2.524 156 N HA 0.385 5.126 4.740 0.002 0.000 0.283 156 N C 0.467 175.959 175.510 -0.031 0.000 1.142 156 N CA 0.672 53.723 53.050 0.002 0.000 0.984 156 N CB 0.996 39.487 38.487 0.006 0.000 1.155 156 N HN 0.212 nan 8.380 nan 0.000 0.467 157 G N -0.978 107.799 108.800 -0.039 0.000 2.137 157 G HA2 -0.223 3.738 3.960 0.002 0.000 0.237 157 G HA3 -0.223 3.738 3.960 0.002 0.000 0.237 157 G C -0.437 174.388 174.900 -0.125 0.000 1.002 157 G CA 0.065 45.122 45.100 -0.072 0.000 0.702 157 G HN 0.544 nan 8.290 nan 0.000 0.515 158 V N 0.748 120.604 119.914 -0.096 0.000 2.547 158 V HA 0.833 4.954 4.120 0.002 0.000 0.299 158 V C 0.062 176.132 176.094 -0.040 0.000 1.040 158 V CA -0.799 61.435 62.300 -0.110 0.000 0.913 158 V CB 1.700 33.494 31.823 -0.049 0.000 0.992 158 V HN 0.334 nan 8.190 nan 0.000 0.449 159 L N 6.690 127.889 121.223 -0.039 0.000 2.441 159 L HA 0.590 4.931 4.340 0.002 0.000 0.270 159 L C -0.562 176.293 176.870 -0.025 0.000 0.973 159 L CA -0.563 54.268 54.840 -0.016 0.000 0.842 159 L CB 1.921 43.967 42.059 -0.021 0.000 1.239 159 L HN 0.565 nan 8.230 nan 0.000 0.406 160 N N 1.644 120.301 118.700 -0.071 0.000 2.466 160 N HA 0.511 5.252 4.740 0.002 0.000 0.294 160 N C -0.801 174.546 175.510 -0.273 0.000 1.129 160 N CA -0.466 52.428 53.050 -0.260 0.000 0.931 160 N CB 2.426 40.627 38.487 -0.478 0.000 1.193 160 N HN 0.407 nan 8.380 nan 0.000 0.500 161 S N 1.079 116.563 115.700 -0.359 0.000 2.614 161 S HA 0.274 4.745 4.470 0.002 0.000 0.259 161 S C -1.520 173.064 174.600 -0.027 0.000 1.118 161 S CA -0.785 57.375 58.200 -0.067 0.000 1.065 161 S CB 0.301 63.518 63.200 0.028 0.000 1.121 161 S HN 0.436 nan 8.310 nan 0.000 0.458 162 W N 3.823 125.176 121.300 0.088 0.000 2.316 162 W HA 0.314 4.975 4.660 0.002 0.000 0.321 162 W C 0.827 177.402 176.519 0.093 0.000 1.203 162 W CA -0.754 56.656 57.345 0.108 0.000 1.214 162 W CB 1.254 30.764 29.460 0.083 0.000 1.169 162 W HN 0.607 nan 8.180 nan 0.000 0.561 163 T N -0.347 114.400 114.554 0.322 0.000 2.788 163 T HA 0.131 4.482 4.350 0.002 0.000 0.280 163 T C -0.066 174.789 174.700 0.257 0.000 0.984 163 T CA -0.718 61.509 62.100 0.211 0.000 0.972 163 T CB 1.126 70.062 68.868 0.113 0.000 1.039 163 T HN 0.133 nan 8.240 nan 0.000 0.530 164 D N -0.231 120.260 120.400 0.152 0.000 2.447 164 D HA 0.235 4.876 4.640 0.002 0.000 0.265 164 D C 0.431 176.722 176.300 -0.015 0.000 1.250 164 D CA -0.467 53.615 54.000 0.137 0.000 1.046 164 D CB 0.365 41.200 40.800 0.058 0.000 1.095 164 D HN 0.557 nan 8.370 nan 0.000 0.555 165 Q N 0.023 119.727 119.800 -0.160 0.000 2.474 165 Q HA 0.080 4.421 4.340 0.002 0.000 0.256 165 Q C -0.720 175.139 176.000 -0.235 0.000 1.048 165 Q CA 0.168 55.708 55.803 -0.440 0.000 0.922 165 Q CB 0.629 29.171 28.738 -0.326 0.000 1.288 165 Q HN 0.269 nan 8.270 nan 0.000 0.484 166 D N -0.722 119.534 120.400 -0.240 0.000 2.193 166 D HA 0.102 4.744 4.640 0.002 0.000 0.249 166 D C 0.403 176.647 176.300 -0.092 0.000 1.034 166 D CA -0.058 53.862 54.000 -0.134 0.000 0.902 166 D CB 1.474 42.203 40.800 -0.118 0.000 1.182 166 D HN 0.535 nan 8.370 nan 0.000 0.436 167 S N 2.561 118.225 115.700 -0.060 0.000 2.436 167 S HA -0.055 4.416 4.470 0.002 0.000 0.228 167 S C 1.489 176.069 174.600 -0.032 0.000 1.014 167 S CA 0.353 58.529 58.200 -0.039 0.000 0.950 167 S CB 0.072 63.257 63.200 -0.025 0.000 0.784 167 S HN 0.247 nan 8.310 nan 0.000 0.504 168 K N 2.246 122.625 120.400 -0.034 0.000 2.217 168 K HA 0.032 4.353 4.320 0.002 0.000 0.202 168 K C 0.452 177.034 176.600 -0.030 0.000 1.051 168 K CA 1.510 57.781 56.287 -0.026 0.000 0.952 168 K CB -0.336 32.151 32.500 -0.022 0.000 0.736 168 K HN 0.882 nan 8.250 nan 0.000 0.453 169 D N -4.316 116.057 120.400 -0.045 0.000 2.738 169 D HA 0.043 4.684 4.640 0.002 0.000 0.345 169 D C -0.543 175.715 176.300 -0.069 0.000 1.465 169 D CA 0.180 54.152 54.000 -0.046 0.000 0.935 169 D CB -0.155 40.629 40.800 -0.027 0.000 1.543 169 D HN -0.147 nan 8.370 nan 0.000 0.399 170 S N -0.521 115.119 115.700 -0.100 0.000 3.521 170 S HA -0.216 4.255 4.470 0.002 0.000 0.328 170 S C 0.630 175.131 174.600 -0.165 0.000 1.165 170 S CA 1.254 59.373 58.200 -0.135 0.000 0.941 170 S CB -2.743 60.404 63.200 -0.088 0.000 0.951 170 S HN 0.857 nan 8.310 nan 0.000 0.539 171 T N -1.267 113.169 114.554 -0.196 0.000 2.927 171 T HA 0.718 5.069 4.350 0.002 0.000 0.281 171 T C 0.158 174.536 174.700 -0.538 0.000 0.998 171 T CA -0.739 61.220 62.100 -0.236 0.000 1.019 171 T CB 0.866 69.689 68.868 -0.075 0.000 1.061 171 T HN 0.189 nan 8.240 nan 0.000 0.518 172 Y N -0.159 119.904 120.300 -0.394 0.000 2.436 172 Y HA 0.643 5.194 4.550 0.002 0.000 0.336 172 Y C 1.075 176.865 175.900 -0.184 0.000 1.318 172 Y CA -0.520 57.306 58.100 -0.456 0.000 1.493 172 Y CB 1.383 39.318 38.460 -0.876 0.000 1.547 172 Y HN 0.821 nan 8.280 nan 0.000 0.549 173 S N 0.506 116.373 115.700 0.277 0.000 2.643 173 S HA 0.647 5.118 4.470 0.002 0.000 0.270 173 S C -1.620 173.221 174.600 0.403 0.000 1.166 173 S CA -0.967 57.475 58.200 0.404 0.000 0.815 173 S CB 2.237 65.524 63.200 0.144 0.000 1.139 173 S HN 0.545 nan 8.310 nan 0.000 0.472 174 M N 2.692 122.416 119.600 0.207 0.000 2.342 174 M HA 0.274 4.755 4.480 0.002 0.000 0.276 174 M C -1.822 174.464 176.300 -0.023 0.000 1.054 174 M CA -0.216 55.065 55.300 -0.031 0.000 0.930 174 M CB 1.787 34.243 32.600 -0.239 0.000 1.929 174 M HN 0.831 nan 8.290 nan 0.000 0.492 175 S N 2.790 118.483 115.700 -0.011 0.000 2.433 175 S HA 0.619 5.091 4.470 0.002 0.000 0.310 175 S C -0.648 173.972 174.600 0.033 0.000 1.097 175 S CA -0.466 57.832 58.200 0.163 0.000 1.103 175 S CB 1.759 65.168 63.200 0.347 0.000 0.992 175 S HN 0.628 nan 8.310 nan 0.000 0.469 176 S N 2.966 118.724 115.700 0.097 0.000 2.429 176 S HA 0.633 5.105 4.470 0.002 0.000 0.302 176 S C -0.695 174.093 174.600 0.314 0.000 1.115 176 S CA -0.476 57.836 58.200 0.187 0.000 1.095 176 S CB 0.404 63.767 63.200 0.272 0.000 0.987 176 S HN 0.841 nan 8.310 nan 0.000 0.474 177 T N 5.570 120.190 114.554 0.110 0.000 2.815 177 T HA 0.382 4.733 4.350 0.002 0.000 0.289 177 T C -0.492 174.033 174.700 -0.292 0.000 1.000 177 T CA -0.518 61.539 62.100 -0.071 0.000 0.958 177 T CB 0.867 69.684 68.868 -0.086 0.000 0.944 177 T HN 0.653 nan 8.240 nan 0.000 0.442 178 L N 2.949 123.760 121.223 -0.686 0.000 2.264 178 L HA 0.687 5.028 4.340 0.002 0.000 0.289 178 L C -0.566 176.020 176.870 -0.472 0.000 1.044 178 L CA -0.112 54.305 54.840 -0.704 0.000 0.807 178 L CB 1.005 42.344 42.059 -1.200 0.000 1.192 178 L HN 0.492 nan 8.230 nan 0.000 0.425 179 T N 6.673 121.047 114.554 -0.299 0.000 2.770 179 T HA 0.571 4.922 4.350 0.002 0.000 0.297 179 T C -0.081 174.523 174.700 -0.160 0.000 0.997 179 T CA -0.281 61.686 62.100 -0.221 0.000 0.949 179 T CB 0.734 69.507 68.868 -0.159 0.000 0.941 179 T HN 0.460 nan 8.240 nan 0.000 0.457 180 L N 2.097 123.234 121.223 -0.144 0.000 2.299 180 L HA 0.768 5.109 4.340 0.002 0.000 0.268 180 L C 0.887 177.735 176.870 -0.038 0.000 1.012 180 L CA -1.197 53.617 54.840 -0.044 0.000 0.816 180 L CB 0.762 42.854 42.059 0.054 0.000 1.355 180 L HN 0.530 nan 8.230 nan 0.000 0.457 181 T N -3.734 110.832 114.554 0.020 0.000 2.867 181 T HA 0.272 4.623 4.350 0.002 0.000 0.282 181 T C 0.707 175.446 174.700 0.066 0.000 1.000 181 T CA -0.831 61.279 62.100 0.017 0.000 1.042 181 T CB 1.603 70.482 68.868 0.018 0.000 0.973 181 T HN 0.649 nan 8.240 nan 0.000 0.465 182 K N 1.385 121.817 120.400 0.054 0.000 2.097 182 K HA -0.275 4.046 4.320 0.002 0.000 0.214 182 K C 1.204 177.892 176.600 0.147 0.000 1.052 182 K CA 2.465 58.825 56.287 0.121 0.000 0.932 182 K CB -0.318 32.228 32.500 0.077 0.000 0.716 182 K HN 0.715 nan 8.250 nan 0.000 0.455 183 D N 0.114 120.561 120.400 0.078 0.000 2.097 183 D HA -0.181 4.461 4.640 0.002 0.000 0.195 183 D C 1.870 178.193 176.300 0.038 0.000 0.989 183 D CA 1.342 55.368 54.000 0.044 0.000 0.827 183 D CB -0.239 40.573 40.800 0.019 0.000 0.966 183 D HN 0.419 nan 8.370 nan 0.000 0.456 184 E N -0.071 120.169 120.200 0.067 0.000 2.338 184 E HA -0.199 4.152 4.350 0.002 0.000 0.197 184 E C 1.803 178.512 176.600 0.182 0.000 1.007 184 E CA 0.741 57.189 56.400 0.080 0.000 0.849 184 E CB -0.254 29.506 29.700 0.100 0.000 0.774 184 E HN 0.468 nan 8.360 nan 0.000 0.506 185 Y N 0.501 120.853 120.300 0.088 0.000 2.314 185 Y HA 0.239 4.790 4.550 0.002 0.000 0.294 185 Y C 1.666 177.675 175.900 0.182 0.000 1.139 185 Y CA 1.121 59.342 58.100 0.202 0.000 1.162 185 Y CB -0.074 38.445 38.460 0.097 0.000 1.121 185 Y HN -0.020 nan 8.280 nan 0.000 0.529 186 E N 0.885 121.065 120.200 -0.033 0.000 2.273 186 E HA -0.268 4.083 4.350 0.002 0.000 0.198 186 E C 1.811 178.302 176.600 -0.182 0.000 1.002 186 E CA 1.407 57.706 56.400 -0.168 0.000 0.828 186 E CB -0.256 29.429 29.700 -0.025 0.000 0.747 186 E HN 0.588 nan 8.360 nan 0.000 0.491 187 R N 0.319 120.697 120.500 -0.204 0.000 2.310 187 R HA 0.022 4.363 4.340 0.002 0.000 0.202 187 R C 0.643 176.700 176.300 -0.405 0.000 0.933 187 R CA 0.293 56.214 56.100 -0.298 0.000 1.054 187 R CB 0.203 30.305 30.300 -0.329 0.000 0.985 187 R HN 0.085 nan 8.270 nan 0.000 0.489 188 H N -0.840 118.154 119.070 -0.127 0.000 2.858 188 H HA 0.326 4.883 4.556 0.002 0.000 0.318 188 H C -0.296 174.828 175.328 -0.340 0.000 1.419 188 H CA -0.785 55.130 56.048 -0.221 0.000 1.373 188 H CB 1.622 31.237 29.762 -0.244 0.000 1.915 188 H HN 0.070 nan 8.280 nan 0.000 0.704 189 N N -1.057 117.451 118.700 -0.321 0.000 2.690 189 N HA -0.085 4.656 4.740 0.002 0.000 0.262 189 N C -0.192 174.992 175.510 -0.543 0.000 0.936 189 N CA 0.127 52.946 53.050 -0.385 0.000 0.990 189 N CB 0.445 38.790 38.487 -0.235 0.000 1.677 189 N HN 0.318 nan 8.380 nan 0.000 0.826 190 S N 0.679 116.108 115.700 -0.453 0.000 2.423 190 S HA 0.167 4.638 4.470 0.002 0.000 0.302 190 S C -1.226 173.123 174.600 -0.418 0.000 1.143 190 S CA -0.393 57.586 58.200 -0.368 0.000 1.080 190 S CB -0.669 62.403 63.200 -0.215 0.000 1.081 190 S HN 0.246 nan 8.310 nan 0.000 0.522 191 Y N 3.719 123.955 120.300 -0.107 0.000 2.342 191 Y HA 0.447 4.998 4.550 0.002 0.000 0.338 191 Y C 1.042 177.070 175.900 0.214 0.000 0.965 191 Y CA -0.517 57.671 58.100 0.148 0.000 1.159 191 Y CB 1.672 40.360 38.460 0.379 0.000 1.157 191 Y HN 0.744 nan 8.280 nan 0.000 0.486 192 T N 0.422 115.164 114.554 0.313 0.000 2.906 192 T HA 0.640 4.991 4.350 0.002 0.000 0.295 192 T C -1.301 173.372 174.700 -0.045 0.000 1.075 192 T CA -0.809 61.364 62.100 0.121 0.000 1.005 192 T CB 1.765 70.650 68.868 0.029 0.000 1.136 192 T HN 0.708 nan 8.240 nan 0.000 0.498 193 c N 2.297 120.746 118.600 -0.252 0.000 2.505 193 c HA 0.641 5.213 4.570 0.002 0.000 0.342 193 c C -0.990 172.866 174.090 -0.390 0.000 1.121 193 c CA -0.280 55.684 56.329 -0.608 0.000 1.306 193 c CB 0.106 42.097 42.510 -0.865 0.000 1.897 193 c HN 1.034 nan 8.230 nan 0.000 0.446 194 E N 3.734 123.720 120.200 -0.357 0.000 2.155 194 E HA 0.584 4.935 4.350 0.002 0.000 0.264 194 E C -0.495 175.990 176.600 -0.193 0.000 0.886 194 E CA -0.199 56.075 56.400 -0.210 0.000 0.752 194 E CB 1.899 31.518 29.700 -0.135 0.000 1.133 194 E HN 0.830 nan 8.360 nan 0.000 0.414 195 A N 2.805 125.526 122.820 -0.165 0.000 2.274 195 A HA 0.437 4.758 4.320 0.002 0.000 0.309 195 A C -0.102 177.435 177.584 -0.078 0.000 1.226 195 A CA -0.449 51.498 52.037 -0.150 0.000 0.853 195 A CB 0.904 19.787 19.000 -0.195 0.000 1.146 195 A HN 0.458 nan 8.150 nan 0.000 0.518 196 T N 3.358 117.888 114.554 -0.041 0.000 3.154 196 T HA 0.283 4.635 4.350 0.002 0.000 0.381 196 T C -0.372 174.379 174.700 0.085 0.000 1.368 196 T CA 0.018 62.126 62.100 0.014 0.000 1.155 196 T CB -0.588 68.284 68.868 0.008 0.000 1.120 196 T HN 0.731 nan 8.240 nan 0.000 0.570 197 H N 1.574 120.625 119.070 -0.031 0.000 2.567 197 H HA 0.345 4.902 4.556 0.002 0.000 0.345 197 H C 1.130 176.479 175.328 0.035 0.000 1.169 197 H CA -0.772 55.279 56.048 0.005 0.000 1.227 197 H CB 1.480 31.237 29.762 -0.007 0.000 1.607 197 H HN 0.370 nan 8.280 nan 0.000 0.534 198 K N 0.851 120.951 120.400 -0.501 0.000 2.360 198 K HA -0.094 4.227 4.320 0.002 0.000 0.201 198 K C 1.092 177.562 176.600 -0.216 0.000 1.046 198 K CA 1.727 57.826 56.287 -0.313 0.000 0.940 198 K CB 0.043 32.370 32.500 -0.290 0.000 0.748 198 K HN 0.615 nan 8.250 nan 0.000 0.465 199 T N -2.145 112.277 114.554 -0.221 0.000 3.219 199 T HA 0.112 4.463 4.350 0.002 0.000 0.249 199 T C 0.399 175.112 174.700 0.022 0.000 1.099 199 T CA -0.388 61.697 62.100 -0.025 0.000 0.988 199 T CB 0.341 69.270 68.868 0.101 0.000 0.999 199 T HN 0.004 nan 8.240 nan 0.000 0.550 200 S N -0.723 114.983 115.700 0.010 0.000 2.579 200 S HA 0.485 4.956 4.470 0.002 0.000 0.272 200 S C 0.612 175.216 174.600 0.006 0.000 1.141 200 S CA -0.548 57.663 58.200 0.018 0.000 0.843 200 S CB 1.599 64.818 63.200 0.032 0.000 1.122 200 S HN 0.158 nan 8.310 nan 0.000 0.468 201 T N 1.377 115.934 114.554 0.005 0.000 3.031 201 T HA 0.160 4.512 4.350 0.002 0.000 0.254 201 T C 0.760 175.460 174.700 0.001 0.000 1.060 201 T CA 0.649 62.751 62.100 0.002 0.000 1.135 201 T CB -0.112 68.757 68.868 0.001 0.000 0.896 201 T HN 0.730 nan 8.240 nan 0.000 0.472 202 S N 3.074 118.775 115.700 0.002 0.000 2.433 202 S HA 0.490 4.961 4.470 0.002 0.000 0.310 202 S C -2.932 171.666 174.600 -0.004 0.000 1.097 202 S CA -1.642 56.557 58.200 -0.003 0.000 1.103 202 S CB 1.021 64.219 63.200 -0.005 0.000 0.992 202 S HN -0.012 nan 8.310 nan 0.000 0.469 203 P HA 0.101 nan 4.420 nan 0.000 0.266 203 P C -0.378 176.901 177.300 -0.035 0.000 1.193 203 P CA -0.378 62.709 63.100 -0.023 0.000 0.770 203 P CB 0.277 31.957 31.700 -0.034 0.000 0.836 204 I N 3.258 123.799 120.570 -0.047 0.000 2.363 204 I HA 0.019 4.190 4.170 0.002 0.000 0.292 204 I C 0.773 176.840 176.117 -0.083 0.000 1.075 204 I CA -0.489 60.777 61.300 -0.057 0.000 1.333 204 I CB 0.115 38.078 38.000 -0.061 0.000 1.415 204 I HN 0.101 nan 8.210 nan 0.000 0.502 205 V N 5.162 125.035 119.914 -0.069 0.000 2.432 205 V HA 0.512 4.633 4.120 0.002 0.000 0.271 205 V C 0.148 176.196 176.094 -0.076 0.000 1.046 205 V CA -0.561 61.692 62.300 -0.079 0.000 0.945 205 V CB 1.232 33.021 31.823 -0.056 0.000 0.992 205 V HN 0.548 nan 8.190 nan 0.000 0.471 206 K N 3.593 123.933 120.400 -0.100 0.000 2.507 206 K HA 0.666 4.987 4.320 0.002 0.000 0.252 206 K C -0.480 176.086 176.600 -0.056 0.000 0.943 206 K CA 0.024 56.262 56.287 -0.081 0.000 0.808 206 K CB 2.235 34.671 32.500 -0.106 0.000 1.142 206 K HN 1.119 nan 8.250 nan 0.000 0.426 207 S N 2.611 118.318 115.700 0.013 0.000 2.720 207 S HA 0.856 5.327 4.470 0.002 0.000 0.287 207 S C -1.036 173.700 174.600 0.226 0.000 1.168 207 S CA -0.745 57.524 58.200 0.115 0.000 0.832 207 S CB 1.669 64.908 63.200 0.064 0.000 1.166 207 S HN 0.494 nan 8.310 nan 0.000 0.493 208 F N -0.268 119.715 119.950 0.055 0.000 2.719 208 F HA 0.714 5.242 4.527 0.002 0.000 0.309 208 F C -2.082 173.780 175.800 0.103 0.000 1.138 208 F CA -0.870 57.168 58.000 0.063 0.000 0.943 208 F CB 1.141 40.179 39.000 0.064 0.000 1.304 208 F HN 0.616 nan 8.300 nan 0.000 0.445 209 N N 2.675 121.132 118.700 -0.405 0.000 2.258 209 N HA 0.386 5.128 4.740 0.002 0.000 0.299 209 N C 0.079 175.367 175.510 -0.369 0.000 1.047 209 N CA -0.763 51.982 53.050 -0.507 0.000 0.814 209 N CB 2.696 41.049 38.487 -0.223 0.000 1.413 209 N HN 0.742 nan 8.380 nan 0.000 0.478 210 R N 0.944 121.227 120.500 -0.361 0.000 2.073 210 R HA 0.008 4.349 4.340 0.002 0.000 0.234 210 R C 1.172 177.463 176.300 -0.015 0.000 1.134 210 R CA 1.210 57.260 56.100 -0.084 0.000 0.952 210 R CB -0.270 29.967 30.300 -0.105 0.000 0.850 210 R HN 0.680 nan 8.270 nan 0.000 0.433 211 A N 0.000 122.784 122.820 -0.060 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 211 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486