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 2hlf_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 0.000 176.266 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.096 0.000 0.688 2 I N 0.689 121.220 120.570 -0.065 0.000 2.826 2 I HA 0.042 4.214 4.170 0.002 0.000 0.295 2 I C 0.441 176.517 176.117 -0.069 0.000 1.213 2 I CA -0.164 61.098 61.300 -0.062 0.000 1.436 2 I CB 0.003 37.957 38.000 -0.077 0.000 1.348 2 I HN 0.296 nan 8.210 nan 0.000 0.570 3 V N 8.201 128.088 119.914 -0.044 0.000 2.333 3 V HA 0.285 4.407 4.120 0.002 0.000 0.274 3 V C 0.368 176.444 176.094 -0.031 0.000 1.028 3 V CA -0.598 61.681 62.300 -0.034 0.000 0.851 3 V CB 1.123 32.936 31.823 -0.016 0.000 1.000 3 V HN 0.404 nan 8.190 nan 0.000 0.456 4 L N 4.915 126.114 121.223 -0.040 0.000 2.265 4 L HA 0.478 4.820 4.340 0.002 0.000 0.288 4 L C 0.296 177.170 176.870 0.007 0.000 1.058 4 L CA 0.026 54.843 54.840 -0.038 0.000 0.809 4 L CB 1.278 43.283 42.059 -0.089 0.000 1.179 4 L HN 0.542 nan 8.230 nan 0.000 0.429 5 T N 3.022 117.592 114.554 0.026 0.000 2.788 5 T HA 0.264 4.615 4.350 0.002 0.000 0.296 5 T C -0.234 174.515 174.700 0.081 0.000 1.009 5 T CA -0.601 61.531 62.100 0.052 0.000 0.949 5 T CB 0.995 69.891 68.868 0.047 0.000 0.946 5 T HN 0.457 nan 8.240 nan 0.000 0.453 6 Q N 2.200 122.062 119.800 0.104 0.000 2.307 6 Q HA 0.255 4.596 4.340 0.002 0.000 0.259 6 Q C 1.151 177.229 176.000 0.131 0.000 0.998 6 Q CA -0.322 55.571 55.803 0.150 0.000 0.923 6 Q CB 1.320 30.170 28.738 0.186 0.000 1.196 6 Q HN 0.693 nan 8.270 nan 0.000 0.416 7 S N 4.051 119.832 115.700 0.136 0.000 2.563 7 S HA -0.097 4.374 4.470 0.002 0.000 0.236 7 S C -1.467 173.184 174.600 0.085 0.000 1.085 7 S CA 0.680 58.941 58.200 0.101 0.000 1.341 7 S CB -0.678 62.581 63.200 0.098 0.000 1.186 7 S HN 0.522 nan 8.310 nan 0.000 0.408 8 P HA 0.272 nan 4.420 nan 0.000 0.270 8 P C -0.281 177.064 177.300 0.075 0.000 1.242 8 P CA 0.293 63.433 63.100 0.067 0.000 0.768 8 P CB 0.822 32.558 31.700 0.060 0.000 0.820 9 A N 4.743 127.599 122.820 0.059 0.000 1.929 9 A HA 0.024 4.345 4.320 0.002 0.000 0.216 9 A C 0.855 178.469 177.584 0.049 0.000 1.176 9 A CA 1.237 53.307 52.037 0.056 0.000 0.628 9 A CB -0.394 18.630 19.000 0.040 0.000 0.816 9 A HN 0.544 nan 8.150 nan 0.000 0.444 10 I N -0.300 120.295 120.570 0.042 0.000 2.656 10 I HA 0.460 4.632 4.170 0.002 0.000 0.292 10 I C -0.681 175.465 176.117 0.048 0.000 1.144 10 I CA -0.479 60.846 61.300 0.042 0.000 1.038 10 I CB 2.113 40.126 38.000 0.021 0.000 1.244 10 I HN 0.450 nan 8.210 nan 0.000 0.420 11 M N 2.765 122.403 119.600 0.064 0.000 2.470 11 M HA 0.679 5.160 4.480 0.002 0.000 0.285 11 M C -1.787 174.563 176.300 0.083 0.000 1.213 11 M CA -0.462 54.877 55.300 0.064 0.000 0.901 11 M CB 2.501 35.134 32.600 0.055 0.000 1.718 11 M HN 0.332 nan 8.290 nan 0.000 0.469 12 S N 1.393 117.145 115.700 0.086 0.000 2.500 12 S HA 0.968 5.439 4.470 0.002 0.000 0.301 12 S C -1.106 173.542 174.600 0.081 0.000 1.092 12 S CA -0.645 57.622 58.200 0.112 0.000 1.030 12 S CB 1.899 65.200 63.200 0.168 0.000 1.031 12 S HN 0.922 nan 8.310 nan 0.000 0.483 13 A N 1.774 124.634 122.820 0.066 0.000 2.488 13 A HA 0.814 5.135 4.320 0.002 0.000 0.295 13 A C -0.403 177.194 177.584 0.023 0.000 1.045 13 A CA -0.678 51.380 52.037 0.035 0.000 0.703 13 A CB 0.936 19.943 19.000 0.012 0.000 1.271 13 A HN 1.052 nan 8.150 nan 0.000 0.400 14 A N 3.263 126.089 122.820 0.011 0.000 2.407 14 A HA 0.656 4.978 4.320 0.002 0.000 0.248 14 A C -2.368 175.209 177.584 -0.013 0.000 1.082 14 A CA -1.108 50.925 52.037 -0.006 0.000 0.785 14 A CB -0.615 18.379 19.000 -0.011 0.000 1.020 14 A HN 0.550 nan 8.150 nan 0.000 0.489 15 P HA 0.207 nan 4.420 nan 0.000 0.264 15 P C 0.617 177.905 177.300 -0.021 0.000 1.179 15 P CA 2.172 65.263 63.100 -0.015 0.000 0.763 15 P CB 0.340 32.032 31.700 -0.013 0.000 0.806 16 G N 1.490 110.274 108.800 -0.027 0.000 2.587 16 G HA2 -0.098 3.863 3.960 0.002 0.000 0.274 16 G HA3 -0.098 3.863 3.960 0.002 0.000 0.274 16 G C -0.757 174.121 174.900 -0.037 0.000 1.046 16 G CA -0.141 44.939 45.100 -0.033 0.000 1.308 16 G HN 0.730 nan 8.290 nan 0.000 0.529 17 D N 0.134 120.503 120.400 -0.051 0.000 2.745 17 D HA 0.222 4.863 4.640 0.002 0.000 0.221 17 D C -0.357 175.898 176.300 -0.075 0.000 1.237 17 D CA -0.733 53.237 54.000 -0.051 0.000 0.781 17 D CB 1.163 41.941 40.800 -0.036 0.000 1.575 17 D HN 0.270 nan 8.370 nan 0.000 0.482 18 K N 2.585 122.942 120.400 -0.071 0.000 2.315 18 K HA 0.344 4.665 4.320 0.002 0.000 0.291 18 K C -0.902 175.643 176.600 -0.092 0.000 1.074 18 K CA -0.308 55.925 56.287 -0.091 0.000 0.936 18 K CB 0.472 32.928 32.500 -0.073 0.000 1.049 18 K HN 0.152 nan 8.250 nan 0.000 0.471 19 V N 4.009 123.845 119.914 -0.129 0.000 2.435 19 V HA 0.337 4.458 4.120 0.002 0.000 0.290 19 V C -0.414 175.592 176.094 -0.147 0.000 1.030 19 V CA -0.589 61.639 62.300 -0.121 0.000 0.881 19 V CB 1.914 33.659 31.823 -0.130 0.000 0.983 19 V HN 0.824 nan 8.190 nan 0.000 0.445 20 T N 5.989 120.480 114.554 -0.105 0.000 2.937 20 T HA 0.598 4.949 4.350 0.002 0.000 0.297 20 T C -0.497 174.163 174.700 -0.066 0.000 0.991 20 T CA -0.529 61.506 62.100 -0.108 0.000 0.990 20 T CB 1.308 70.129 68.868 -0.078 0.000 0.991 20 T HN 0.687 nan 8.240 nan 0.000 0.440 21 M N 0.927 120.477 119.600 -0.084 0.000 2.383 21 M HA 0.708 5.189 4.480 0.002 0.000 0.325 21 M C -0.781 175.585 176.300 0.110 0.000 1.092 21 M CA -0.697 54.615 55.300 0.019 0.000 0.961 21 M CB 1.753 34.379 32.600 0.044 0.000 1.672 21 M HN 0.249 nan 8.290 nan 0.000 0.438 22 T N 1.607 116.270 114.554 0.182 0.000 2.928 22 T HA 0.457 4.808 4.350 0.002 0.000 0.284 22 T C -1.039 173.866 174.700 0.342 0.000 1.008 22 T CA -0.457 61.791 62.100 0.247 0.000 1.057 22 T CB 1.291 70.250 68.868 0.151 0.000 1.018 22 T HN 0.836 nan 8.240 nan 0.000 0.493 23 c N 3.545 122.364 118.600 0.365 0.000 2.801 23 c HA 0.597 5.168 4.570 0.002 0.000 0.296 23 c C 0.078 174.276 174.090 0.180 0.000 1.054 23 c CA -0.578 55.895 56.329 0.239 0.000 1.442 23 c CB -1.310 41.277 42.510 0.128 0.000 1.860 23 c HN 0.852 nan 8.230 nan 0.000 0.459 24 S N 3.154 118.931 115.700 0.129 0.000 2.562 24 S HA 0.762 5.233 4.470 0.002 0.000 0.275 24 S C 0.205 174.842 174.600 0.061 0.000 1.281 24 S CA -0.265 58.000 58.200 0.108 0.000 1.045 24 S CB 1.398 64.649 63.200 0.084 0.000 0.962 24 S HN 1.088 nan 8.310 nan 0.000 0.503 25 A N 1.623 124.480 122.820 0.062 0.000 2.337 25 A HA 0.594 4.915 4.320 0.002 0.000 0.329 25 A C 1.155 178.754 177.584 0.025 0.000 1.146 25 A CA -0.547 51.502 52.037 0.021 0.000 0.800 25 A CB 0.743 19.746 19.000 0.005 0.000 1.220 25 A HN 0.851 nan 8.150 nan 0.000 0.472 26 S N 1.361 117.066 115.700 0.009 0.000 2.382 26 S HA -0.031 4.441 4.470 0.002 0.000 0.228 26 S C 1.036 175.645 174.600 0.015 0.000 1.027 26 S CA 1.582 59.788 58.200 0.011 0.000 0.991 26 S CB -0.293 62.908 63.200 0.001 0.000 0.823 26 S HN 0.661 nan 8.310 nan 0.000 0.469 27 S N 0.247 115.954 115.700 0.012 0.000 2.786 27 S HA 0.633 5.104 4.470 0.002 0.000 0.302 27 S C -0.375 174.243 174.600 0.030 0.000 1.080 27 S CA -0.674 57.537 58.200 0.019 0.000 0.925 27 S CB 1.274 64.482 63.200 0.013 0.000 1.325 27 S HN 0.361 nan 8.310 nan 0.000 0.576 28 S N 0.980 116.701 115.700 0.035 0.000 2.480 28 S HA 0.675 5.146 4.470 0.002 0.000 0.286 28 S C -0.524 174.105 174.600 0.048 0.000 1.180 28 S CA -0.588 57.644 58.200 0.053 0.000 1.075 28 S CB -0.084 63.147 63.200 0.051 0.000 0.996 28 S HN 0.663 nan 8.310 nan 0.000 0.487 29 V N 1.896 121.850 119.914 0.067 0.000 3.141 29 V HA 1.031 5.152 4.120 0.002 0.000 0.312 29 V C -0.672 175.465 176.094 0.073 0.000 1.157 29 V CA -0.775 61.531 62.300 0.011 0.000 1.041 29 V CB 1.591 33.334 31.823 -0.134 0.000 1.071 29 V HN 1.028 nan 8.190 nan 0.000 0.441 30 S N -0.638 115.069 115.700 0.012 0.000 2.535 30 S HA 0.689 5.160 4.470 0.002 0.000 0.272 30 S C -1.035 173.581 174.600 0.028 0.000 1.149 30 S CA -0.466 57.757 58.200 0.038 0.000 0.888 30 S CB 0.828 64.065 63.200 0.062 0.000 1.110 30 S HN 1.810 nan 8.310 nan 0.000 0.463 31 Y N 0.734 121.106 120.300 0.120 0.000 3.178 31 Y HA -0.201 4.350 4.550 0.002 0.000 0.200 31 Y C 0.557 176.326 175.900 -0.218 0.000 1.427 31 Y CA 0.536 58.674 58.100 0.063 0.000 1.250 31 Y CB -1.835 36.689 38.460 0.106 0.000 1.421 31 Y HN 0.894 nan 8.280 nan 0.000 0.506 32 I N -1.329 119.063 120.570 -0.296 0.000 2.882 32 I HA 0.410 4.581 4.170 0.002 0.000 0.286 32 I C 0.681 176.607 176.117 -0.317 0.000 1.139 32 I CA -0.393 60.586 61.300 -0.536 0.000 1.379 32 I CB 0.773 38.341 38.000 -0.720 0.000 1.410 32 I HN 0.126 nan 8.210 nan 0.000 0.594 33 H N 2.299 121.316 119.070 -0.088 0.000 2.651 33 H HA 0.491 5.048 4.556 0.002 0.000 0.353 33 H C -1.645 173.551 175.328 -0.220 0.000 1.178 33 H CA -0.808 55.230 56.048 -0.017 0.000 1.224 33 H CB 1.253 31.010 29.762 -0.008 0.000 1.702 33 H HN 0.691 nan 8.280 nan 0.000 0.550 34 W N 0.798 122.135 121.300 0.061 0.000 2.839 34 W HA 0.414 5.076 4.660 0.003 0.000 0.334 34 W C -1.170 175.354 176.519 0.009 0.000 1.064 34 W CA -0.533 56.904 57.345 0.153 0.000 1.236 34 W CB 1.069 30.685 29.460 0.260 0.000 1.405 34 W HN 0.364 nan 8.180 nan 0.000 0.478 35 Y N 1.401 122.049 120.300 0.580 0.000 2.409 35 Y HA 0.380 4.931 4.550 0.002 0.000 0.343 35 Y C 0.096 176.127 175.900 0.218 0.000 0.973 35 Y CA -1.301 57.045 58.100 0.410 0.000 1.064 35 Y CB 2.015 40.693 38.460 0.362 0.000 1.207 35 Y HN 0.300 nan 8.280 nan 0.000 0.452 36 Q N 3.192 123.015 119.800 0.039 0.000 2.271 36 Q HA 0.346 4.687 4.340 0.002 0.000 0.258 36 Q C -1.335 174.450 176.000 -0.359 0.000 0.936 36 Q CA -0.787 54.696 55.803 -0.534 0.000 0.909 36 Q CB 1.507 29.478 28.738 -1.279 0.000 1.253 36 Q HN 0.807 nan 8.270 nan 0.000 0.440 37 Q N 3.919 123.480 119.800 -0.398 0.000 2.303 37 Q HA 0.325 4.666 4.340 0.002 0.000 0.267 37 Q C -1.483 174.367 176.000 -0.250 0.000 1.011 37 Q CA -0.521 55.162 55.803 -0.201 0.000 0.740 37 Q CB 1.332 30.073 28.738 0.006 0.000 1.250 37 Q HN 0.500 nan 8.270 nan 0.000 0.458 38 K N 1.557 121.836 120.400 -0.201 0.000 2.174 38 K HA 0.322 4.644 4.320 0.002 0.000 0.275 38 K C -0.303 176.242 176.600 -0.091 0.000 1.015 38 K CA -0.431 55.762 56.287 -0.157 0.000 0.933 38 K CB 1.261 33.683 32.500 -0.130 0.000 1.025 38 K HN 0.547 nan 8.250 nan 0.000 0.463 39 S N 1.316 116.974 115.700 -0.070 0.000 2.673 39 S HA 0.043 4.514 4.470 0.002 0.000 0.308 39 S C 1.274 175.855 174.600 -0.031 0.000 1.246 39 S CA 0.992 59.169 58.200 -0.038 0.000 1.077 39 S CB 0.018 63.203 63.200 -0.026 0.000 0.814 39 S HN 0.963 nan 8.310 nan 0.000 0.503 40 G N 2.252 111.038 108.800 -0.023 0.000 2.195 40 G HA2 -0.243 3.718 3.960 0.002 0.000 0.246 40 G HA3 -0.243 3.718 3.960 0.002 0.000 0.246 40 G C 0.243 175.130 174.900 -0.022 0.000 0.984 40 G CA 0.321 45.409 45.100 -0.019 0.000 0.633 40 G HN 0.940 nan 8.290 nan 0.000 0.525 41 T N -0.090 114.447 114.554 -0.029 0.000 2.930 41 T HA 0.647 4.998 4.350 0.002 0.000 0.290 41 T C 0.537 175.221 174.700 -0.028 0.000 1.052 41 T CA 0.662 62.746 62.100 -0.026 0.000 1.017 41 T CB 1.443 70.295 68.868 -0.026 0.000 1.137 41 T HN 0.447 nan 8.240 nan 0.000 0.511 42 S N 3.554 119.243 115.700 -0.019 0.000 2.572 42 S HA 0.334 4.806 4.470 0.002 0.000 0.279 42 S C -2.347 172.250 174.600 -0.005 0.000 1.341 42 S CA -0.645 57.544 58.200 -0.019 0.000 1.043 42 S CB 0.403 63.597 63.200 -0.009 0.000 0.887 42 S HN 0.580 nan 8.310 nan 0.000 0.516 43 P HA 0.179 nan 4.420 nan 0.000 0.267 43 P C -0.715 176.669 177.300 0.140 0.000 1.200 43 P CA 0.018 63.150 63.100 0.053 0.000 0.772 43 P CB 0.387 32.068 31.700 -0.033 0.000 0.855 44 K N 1.907 122.444 120.400 0.228 0.000 2.426 44 K HA 0.334 4.655 4.320 0.002 0.000 0.254 44 K C -0.208 176.698 176.600 0.511 0.000 0.936 44 K CA -0.905 55.572 56.287 0.317 0.000 0.801 44 K CB 1.963 34.600 32.500 0.229 0.000 1.139 44 K HN 0.280 nan 8.250 nan 0.000 0.424 45 R N 2.676 123.473 120.500 0.494 0.000 2.446 45 R HA -0.069 4.273 4.340 0.002 0.000 0.314 45 R C 0.047 176.583 176.300 0.394 0.000 1.003 45 R CA 0.532 56.796 56.100 0.273 0.000 1.018 45 R CB 0.311 30.705 30.300 0.157 0.000 0.945 45 R HN 0.767 nan 8.270 nan 0.000 0.419 46 W N 4.607 125.916 121.300 0.014 0.000 3.203 46 W HA 0.215 4.876 4.660 0.001 0.000 0.255 46 W C -0.007 176.569 176.519 0.095 0.000 0.959 46 W CA -0.031 57.337 57.345 0.039 0.000 2.066 46 W CB 0.503 29.996 29.460 0.055 0.000 1.143 46 W HN 0.378 nan 8.180 nan 0.000 0.595 47 I N 0.889 121.697 120.570 0.397 0.000 2.474 47 I HA 0.258 4.430 4.170 0.002 0.000 0.294 47 I C -0.847 175.531 176.117 0.435 0.000 1.005 47 I CA -1.120 60.372 61.300 0.320 0.000 1.113 47 I CB 1.766 39.952 38.000 0.309 0.000 1.289 47 I HN -0.032 nan 8.210 nan 0.000 0.436 48 Y N 1.476 121.905 120.300 0.215 0.000 2.634 48 Y HA 0.513 5.065 4.550 0.002 0.000 0.340 48 Y C -0.236 175.897 175.900 0.389 0.000 1.058 48 Y CA -1.373 56.906 58.100 0.299 0.000 1.081 48 Y CB 0.808 39.251 38.460 -0.028 0.000 1.295 48 Y HN 0.527 nan 8.280 nan 0.000 0.487 49 D N 1.177 122.001 120.400 0.707 0.000 2.701 49 D HA -0.216 4.425 4.640 0.002 0.000 0.235 49 D C 0.697 177.282 176.300 0.475 0.000 1.155 49 D CA 1.781 56.120 54.000 0.564 0.000 0.649 49 D CB -1.468 39.523 40.800 0.318 0.000 1.050 49 D HN 0.951 nan 8.370 nan 0.000 0.425 50 T N -3.294 111.501 114.554 0.401 0.000 11.562 50 T HA -0.337 4.014 4.350 0.002 0.000 0.412 50 T C 1.122 175.989 174.700 0.278 0.000 1.498 50 T CA 2.793 65.114 62.100 0.367 0.000 2.462 50 T CB -1.323 67.717 68.868 0.287 0.000 2.836 50 T HN 0.674 nan 8.240 nan 0.000 0.936 51 S N -0.825 114.963 115.700 0.146 0.000 2.800 51 S HA 0.328 4.799 4.470 0.002 0.000 0.266 51 S C -0.130 174.425 174.600 -0.074 0.000 1.029 51 S CA -0.660 57.567 58.200 0.046 0.000 1.302 51 S CB 0.591 63.813 63.200 0.036 0.000 1.212 51 S HN 0.530 nan 8.310 nan 0.000 0.683 52 K N 2.023 122.277 120.400 -0.243 0.000 2.298 52 K HA 0.441 4.763 4.320 0.002 0.000 0.280 52 K C -0.594 175.790 176.600 -0.361 0.000 1.032 52 K CA -0.225 55.782 56.287 -0.466 0.000 0.958 52 K CB 0.899 32.751 32.500 -1.081 0.000 0.978 52 K HN 0.291 nan 8.250 nan 0.000 0.472 53 L N 2.444 123.558 121.223 -0.182 0.000 2.350 53 L HA 0.200 4.541 4.340 0.002 0.000 0.275 53 L C 0.431 177.313 176.870 0.019 0.000 1.099 53 L CA -0.525 54.251 54.840 -0.107 0.000 0.808 53 L CB 1.304 43.281 42.059 -0.136 0.000 1.149 53 L HN 0.657 nan 8.230 nan 0.000 0.442 54 T N 0.975 115.537 114.554 0.013 0.000 2.913 54 T HA 0.009 4.361 4.350 0.002 0.000 0.297 54 T C 0.452 175.112 174.700 -0.067 0.000 1.029 54 T CA -0.283 61.861 62.100 0.072 0.000 1.104 54 T CB 1.175 70.062 68.868 0.032 0.000 0.964 54 T HN 0.623 nan 8.240 nan 0.000 0.532 55 S N 1.591 117.282 115.700 -0.015 0.000 2.737 55 S HA 0.307 4.778 4.470 0.002 0.000 0.315 55 S C 1.490 176.039 174.600 -0.086 0.000 1.236 55 S CA 0.867 59.043 58.200 -0.040 0.000 1.093 55 S CB -0.956 62.236 63.200 -0.012 0.000 0.832 55 S HN 1.218 nan 8.310 nan 0.000 0.507 56 G N 3.037 111.770 108.800 -0.112 0.000 2.201 56 G HA2 -0.206 3.755 3.960 0.002 0.000 0.212 56 G HA3 -0.206 3.755 3.960 0.002 0.000 0.212 56 G C -0.010 174.743 174.900 -0.244 0.000 0.994 56 G CA -0.126 44.902 45.100 -0.120 0.000 0.644 56 G HN 0.987 nan 8.290 nan 0.000 0.508 57 V N 4.349 124.013 119.914 -0.416 0.000 2.408 57 V HA 0.405 4.526 4.120 0.002 0.000 0.267 57 V C -0.964 174.950 176.094 -0.300 0.000 1.047 57 V CA -1.220 60.654 62.300 -0.710 0.000 0.937 57 V CB 1.076 32.217 31.823 -1.136 0.000 0.999 57 V HN 0.310 nan 8.190 nan 0.000 0.472 58 P HA -0.045 nan 4.420 nan 0.000 0.266 58 P C 1.042 178.392 177.300 0.083 0.000 1.186 58 P CA 0.245 63.383 63.100 0.063 0.000 0.767 58 P CB 0.829 32.652 31.700 0.205 0.000 0.820 59 V N 1.731 121.668 119.914 0.038 0.000 3.078 59 V HA -0.211 3.910 4.120 0.002 0.000 0.265 59 V C 2.271 178.377 176.094 0.020 0.000 1.122 59 V CA 1.448 63.759 62.300 0.018 0.000 1.141 59 V CB -1.464 30.356 31.823 -0.004 0.000 0.735 59 V HN 0.591 nan 8.190 nan 0.000 0.498 60 R N -0.542 119.974 120.500 0.025 0.000 2.241 60 R HA 0.009 4.350 4.340 0.002 0.000 0.224 60 R C 0.393 176.587 176.300 -0.177 0.000 1.101 60 R CA 0.695 56.748 56.100 -0.078 0.000 0.995 60 R CB -0.612 29.624 30.300 -0.107 0.000 0.870 60 R HN 0.489 nan 8.270 nan 0.000 0.463 61 F N 2.153 122.073 119.950 -0.050 0.000 2.410 61 F HA 0.237 4.766 4.527 0.002 0.000 0.348 61 F C 0.439 176.176 175.800 -0.106 0.000 1.106 61 F CA 0.020 57.978 58.000 -0.069 0.000 1.163 61 F CB 1.569 40.541 39.000 -0.046 0.000 1.129 61 F HN 0.112 nan 8.300 nan 0.000 0.516 62 S N 1.956 117.668 115.700 0.019 0.000 2.579 62 S HA 0.941 5.413 4.470 0.002 0.000 0.272 62 S C -0.762 173.786 174.600 -0.086 0.000 1.141 62 S CA -0.777 57.404 58.200 -0.032 0.000 0.843 62 S CB 1.832 64.996 63.200 -0.060 0.000 1.122 62 S HN 0.945 nan 8.310 nan 0.000 0.468 63 G N 0.126 108.887 108.800 -0.065 0.000 2.696 63 G HA2 0.788 4.749 3.960 0.002 0.000 0.295 63 G HA3 0.788 4.749 3.960 0.002 0.000 0.295 63 G C -0.837 174.072 174.900 0.016 0.000 1.398 63 G CA -0.226 44.827 45.100 -0.078 0.000 0.920 63 G HN 1.771 nan 8.290 nan 0.000 0.492 64 S N -0.918 114.814 115.700 0.053 0.000 2.703 64 S HA 0.972 5.443 4.470 0.002 0.000 0.273 64 S C -0.095 174.505 174.600 0.000 0.000 1.178 64 S CA 0.197 58.414 58.200 0.028 0.000 0.838 64 S CB 1.507 64.687 63.200 -0.033 0.000 1.178 64 S HN 2.716 nan 8.310 nan 0.000 0.494 65 G N -0.254 108.419 108.800 -0.212 0.000 2.347 65 G HA2 0.513 4.474 3.960 0.002 0.000 0.477 65 G HA3 0.513 4.474 3.960 0.002 0.000 0.477 65 G C -0.719 173.568 174.900 -1.022 0.000 1.349 65 G CA 0.249 45.009 45.100 -0.567 0.000 1.000 65 G HN 2.385 nan 8.290 nan 0.000 0.605 66 S N -1.732 113.242 115.700 -1.210 0.000 2.595 66 S HA 0.860 5.331 4.470 0.002 0.000 0.270 66 S C 1.209 175.598 174.600 -0.350 0.000 1.145 66 S CA 0.671 58.397 58.200 -0.790 0.000 0.825 66 S CB 1.149 64.135 63.200 -0.355 0.000 1.107 66 S HN 2.939 nan 8.310 nan 0.000 0.461 67 G N 1.333 110.108 108.800 -0.041 0.000 4.011 67 G HA2 -0.387 3.574 3.960 0.002 0.000 0.348 67 G HA3 -0.387 3.574 3.960 0.002 0.000 0.348 67 G C 0.844 175.851 174.900 0.179 0.000 1.310 67 G CA 1.803 46.943 45.100 0.066 0.000 1.056 67 G HN 2.008 nan 8.290 nan 0.000 0.728 68 T N -0.515 114.118 114.554 0.131 0.000 3.209 68 T HA 0.560 4.912 4.350 0.002 0.000 0.295 68 T C -0.118 174.692 174.700 0.183 0.000 0.977 68 T CA 1.486 63.681 62.100 0.158 0.000 0.922 68 T CB -0.317 68.599 68.868 0.079 0.000 1.152 68 T HN 1.329 nan 8.240 nan 0.000 0.527 69 S N 0.681 116.488 115.700 0.178 0.000 2.689 69 S HA 0.713 5.184 4.470 0.002 0.000 0.274 69 S C -1.934 172.715 174.600 0.081 0.000 1.176 69 S CA -0.465 57.833 58.200 0.164 0.000 1.014 69 S CB 0.616 63.845 63.200 0.049 0.000 1.071 69 S HN 0.264 nan 8.310 nan 0.000 0.478 70 Y N 1.483 121.856 120.300 0.121 0.000 2.633 70 Y HA 0.803 5.355 4.550 0.002 0.000 0.339 70 Y C 0.313 176.384 175.900 0.286 0.000 1.045 70 Y CA -0.678 57.540 58.100 0.197 0.000 1.098 70 Y CB 2.241 40.853 38.460 0.253 0.000 1.296 70 Y HN 0.779 nan 8.280 nan 0.000 0.494 71 S N 0.742 116.694 115.700 0.421 0.000 2.535 71 S HA 0.620 5.091 4.470 0.002 0.000 0.272 71 S C -1.975 172.529 174.600 -0.161 0.000 1.149 71 S CA -0.868 57.443 58.200 0.186 0.000 0.888 71 S CB 1.301 64.536 63.200 0.059 0.000 1.110 71 S HN 0.794 nan 8.310 nan 0.000 0.463 72 L N 2.094 122.922 121.223 -0.659 0.000 2.309 72 L HA 0.833 5.174 4.340 0.002 0.000 0.282 72 L C -0.913 175.682 176.870 -0.459 0.000 1.036 72 L CA 0.117 54.414 54.840 -0.904 0.000 0.806 72 L CB 1.840 42.879 42.059 -1.701 0.000 1.220 72 L HN 0.947 nan 8.230 nan 0.000 0.429 73 T N 5.533 119.894 114.554 -0.322 0.000 2.900 73 T HA 0.586 4.937 4.350 0.002 0.000 0.295 73 T C -0.617 173.882 174.700 -0.335 0.000 1.044 73 T CA -0.317 61.622 62.100 -0.268 0.000 0.995 73 T CB 1.585 70.342 68.868 -0.185 0.000 1.072 73 T HN 0.420 nan 8.240 nan 0.000 0.473 74 I N 2.756 123.092 120.570 -0.389 0.000 2.420 74 I HA 0.360 4.532 4.170 0.002 0.000 0.282 74 I C -0.278 175.648 176.117 -0.318 0.000 1.019 74 I CA -0.901 60.077 61.300 -0.537 0.000 1.130 74 I CB 1.324 38.908 38.000 -0.692 0.000 1.262 74 I HN 0.420 nan 8.210 nan 0.000 0.454 75 N N 4.727 123.276 118.700 -0.252 0.000 2.448 75 N HA 0.174 4.915 4.740 0.002 0.000 0.250 75 N C -0.641 174.784 175.510 -0.142 0.000 1.136 75 N CA 0.623 53.579 53.050 -0.157 0.000 0.953 75 N CB 0.204 38.623 38.487 -0.115 0.000 1.251 75 N HN 0.636 nan 8.380 nan 0.000 0.502 76 T N 2.178 116.657 114.554 -0.126 0.000 2.779 76 T HA -0.209 4.142 4.350 0.002 0.000 0.479 76 T C -0.166 174.464 174.700 -0.118 0.000 0.792 76 T CA 0.131 62.174 62.100 -0.095 0.000 2.536 76 T CB -1.062 67.766 68.868 -0.065 0.000 1.697 76 T HN 0.592 nan 8.240 nan 0.000 0.590 77 M N 3.873 123.401 119.600 -0.120 0.000 2.188 77 M HA 0.236 4.717 4.480 0.002 0.000 0.354 77 M C 0.536 176.817 176.300 -0.032 0.000 1.342 77 M CA -0.003 55.228 55.300 -0.115 0.000 1.117 77 M CB 0.496 33.035 32.600 -0.100 0.000 1.670 77 M HN 0.368 nan 8.290 nan 0.000 0.466 78 E N 3.311 123.520 120.200 0.015 0.000 2.622 78 E HA 0.322 4.673 4.350 0.002 0.000 0.255 78 E C 0.734 177.371 176.600 0.061 0.000 1.313 78 E CA 0.221 56.649 56.400 0.047 0.000 1.011 78 E CB 0.569 30.318 29.700 0.082 0.000 1.173 78 E HN 0.829 nan 8.360 nan 0.000 0.601 79 A N 0.713 123.563 122.820 0.050 0.000 1.873 79 A HA -0.179 4.142 4.320 0.002 0.000 0.215 79 A C 1.432 179.054 177.584 0.065 0.000 1.186 79 A CA 1.708 53.769 52.037 0.040 0.000 0.616 79 A CB -0.727 18.284 19.000 0.018 0.000 0.823 79 A HN 0.655 nan 8.150 nan 0.000 0.442 80 E N -0.245 120.006 120.200 0.085 0.000 2.428 80 E HA -0.069 4.282 4.350 0.002 0.000 0.199 80 E C -0.094 176.603 176.600 0.162 0.000 1.172 80 E CA 0.840 57.300 56.400 0.101 0.000 0.941 80 E CB -0.290 29.476 29.700 0.111 0.000 1.001 80 E HN 0.502 nan 8.360 nan 0.000 0.501 81 D N 0.716 121.230 120.400 0.190 0.000 2.389 81 D HA 0.158 4.799 4.640 0.002 0.000 0.206 81 D C 0.108 176.562 176.300 0.257 0.000 1.055 81 D CA 0.111 54.302 54.000 0.320 0.000 0.856 81 D CB 0.461 41.441 40.800 0.300 0.000 0.957 81 D HN 0.349 nan 8.370 nan 0.000 0.509 82 A N 0.704 123.600 122.820 0.126 0.000 2.522 82 A HA 0.564 4.885 4.320 0.002 0.000 0.256 82 A C 0.360 177.933 177.584 -0.018 0.000 1.086 82 A CA 0.647 52.728 52.037 0.073 0.000 0.763 82 A CB -0.153 18.865 19.000 0.031 0.000 1.024 82 A HN 0.230 nan 8.150 nan 0.000 0.502 83 A N 2.130 124.904 122.820 -0.077 0.000 2.361 83 A HA 0.687 5.008 4.320 0.002 0.000 0.297 83 A C -0.361 176.996 177.584 -0.379 0.000 1.036 83 A CA -0.292 51.566 52.037 -0.298 0.000 0.589 83 A CB 0.073 18.747 19.000 -0.544 0.000 1.418 83 A HN 0.973 nan 8.150 nan 0.000 0.539 84 T N 0.953 115.203 114.554 -0.508 0.000 2.797 84 T HA 0.637 4.988 4.350 0.002 0.000 0.279 84 T C -1.527 172.738 174.700 -0.724 0.000 0.991 84 T CA 0.254 62.061 62.100 -0.487 0.000 0.979 84 T CB 0.362 68.966 68.868 -0.439 0.000 0.943 84 T HN 0.362 nan 8.240 nan 0.000 0.444 85 Y N 1.950 122.097 120.300 -0.255 0.000 2.335 85 Y HA 0.483 5.034 4.550 0.002 0.000 0.338 85 Y C -0.443 175.439 175.900 -0.029 0.000 0.977 85 Y CA -0.981 57.094 58.100 -0.041 0.000 1.114 85 Y CB 1.040 39.612 38.460 0.188 0.000 1.182 85 Y HN 0.607 nan 8.280 nan 0.000 0.463 86 Y N 2.465 123.024 120.300 0.433 0.000 2.335 86 Y HA 0.461 5.013 4.550 0.003 0.000 0.338 86 Y C 0.276 176.348 175.900 0.287 0.000 0.977 86 Y CA -1.222 57.077 58.100 0.331 0.000 1.114 86 Y CB 1.116 39.728 38.460 0.254 0.000 1.182 86 Y HN 0.714 nan 8.280 nan 0.000 0.463 87 c N 2.727 121.348 118.600 0.035 0.000 2.398 87 c HA 0.735 5.306 4.570 0.002 0.000 0.364 87 c C -0.468 173.519 174.090 -0.173 0.000 1.219 87 c CA -0.547 55.428 56.329 -0.590 0.000 2.312 87 c CB 1.199 42.894 42.510 -1.358 0.000 2.428 87 c HN 0.856 nan 8.230 nan 0.000 0.564 88 Q N 1.783 121.426 119.800 -0.261 0.000 2.309 88 Q HA 0.502 4.843 4.340 0.002 0.000 0.273 88 Q C -1.515 174.272 176.000 -0.355 0.000 1.040 88 Q CA -0.020 55.603 55.803 -0.299 0.000 0.834 88 Q CB 2.453 31.058 28.738 -0.221 0.000 1.345 88 Q HN 1.026 nan 8.270 nan 0.000 0.414 89 Q N 1.716 121.296 119.800 -0.368 0.000 2.359 89 Q HA 0.592 4.933 4.340 0.002 0.000 0.275 89 Q C -0.892 175.044 176.000 -0.105 0.000 1.082 89 Q CA -0.451 55.182 55.803 -0.284 0.000 0.849 89 Q CB 1.623 30.201 28.738 -0.268 0.000 1.377 89 Q HN 0.707 nan 8.270 nan 0.000 0.452 90 W N 1.140 122.330 121.300 -0.183 0.000 0.769 90 W HA 0.194 4.854 4.660 -0.000 0.000 0.170 90 W C 0.023 176.537 176.519 -0.008 0.000 0.681 90 W CA 0.203 57.507 57.345 -0.069 0.000 0.897 90 W CB 0.220 29.684 29.460 0.007 0.000 0.745 90 W HN 0.903 nan 8.180 nan 0.000 0.363 91 S N -0.510 115.304 115.700 0.191 0.000 2.522 91 S HA 0.174 4.645 4.470 0.002 0.000 0.227 91 S C 0.711 175.407 174.600 0.159 0.000 0.986 91 S CA 0.542 58.830 58.200 0.147 0.000 0.929 91 S CB 0.342 63.600 63.200 0.096 0.000 0.769 91 S HN -0.046 nan 8.310 nan 0.000 0.529 92 S N 0.149 115.958 115.700 0.182 0.000 2.548 92 S HA 0.538 5.009 4.470 0.002 0.000 0.286 92 S C -1.232 173.511 174.600 0.238 0.000 1.098 92 S CA -0.779 57.521 58.200 0.167 0.000 0.930 92 S CB 1.580 64.824 63.200 0.072 0.000 1.070 92 S HN 0.563 nan 8.310 nan 0.000 0.480 93 H N 2.485 121.637 119.070 0.137 0.000 2.472 93 H HA 0.624 5.181 4.556 0.002 0.000 0.338 93 H C -2.331 173.004 175.328 0.013 0.000 1.133 93 H CA -1.320 54.801 56.048 0.122 0.000 1.216 93 H CB 1.008 30.898 29.762 0.214 0.000 1.497 93 H HN 0.357 nan 8.280 nan 0.000 0.500 94 P HA 0.125 nan 4.420 nan 0.000 0.279 94 P C -0.988 175.897 177.300 -0.692 0.000 1.252 94 P CA -0.862 61.621 63.100 -1.029 0.000 0.811 94 P CB 1.225 32.440 31.700 -0.808 0.000 1.035 95 Q N 0.905 120.040 119.800 -1.109 0.000 2.428 95 Q HA 0.272 4.613 4.340 0.002 0.000 0.276 95 Q C -0.012 175.589 176.000 -0.665 0.000 1.059 95 Q CA 0.214 55.412 55.803 -1.008 0.000 0.923 95 Q CB -0.972 26.773 28.738 -1.655 0.000 1.283 95 Q HN 0.613 nan 8.270 nan 0.000 0.447 96 T N -1.814 112.416 114.554 -0.541 0.000 2.883 96 T HA 0.791 5.143 4.350 0.002 0.000 0.296 96 T C -0.810 173.606 174.700 -0.474 0.000 1.117 96 T CA -0.757 61.114 62.100 -0.381 0.000 1.006 96 T CB 0.892 69.628 68.868 -0.221 0.000 1.191 96 T HN 0.378 nan 8.240 nan 0.000 0.508 97 F N -0.197 119.652 119.950 -0.168 0.000 2.579 97 F HA 0.722 5.249 4.527 0.001 0.000 0.324 97 F C 1.104 176.857 175.800 -0.078 0.000 1.058 97 F CA -0.574 57.349 58.000 -0.129 0.000 0.944 97 F CB 2.024 40.913 39.000 -0.185 0.000 1.245 97 F HN 1.035 nan 8.300 nan 0.000 0.477 98 G N -0.027 108.886 108.800 0.189 0.000 2.537 98 G HA2 0.392 4.353 3.960 0.002 0.000 0.273 98 G HA3 0.392 4.353 3.960 0.002 0.000 0.273 98 G C 0.935 175.976 174.900 0.234 0.000 1.189 98 G CA -0.246 44.940 45.100 0.142 0.000 0.881 98 G HN 0.936 nan 8.290 nan 0.000 0.535 99 G N -1.003 107.904 108.800 0.178 0.000 2.509 99 G HA2 0.426 4.387 3.960 0.002 0.000 0.218 99 G HA3 0.426 4.387 3.960 0.002 0.000 0.218 99 G C 1.058 176.145 174.900 0.311 0.000 1.124 99 G CA 1.027 46.240 45.100 0.189 0.000 0.776 99 G HN 2.019 nan 8.290 nan 0.000 0.547 100 G N -2.202 106.783 108.800 0.308 0.000 2.690 100 G HA2 0.164 4.125 3.960 0.002 0.000 0.686 100 G HA3 0.164 4.125 3.960 0.002 0.000 0.686 100 G C -0.590 174.333 174.900 0.039 0.000 1.277 100 G CA -0.341 44.813 45.100 0.090 0.000 0.799 100 G HN 0.663 nan 8.290 nan 0.000 0.613 101 T N 1.558 116.113 114.554 0.002 0.000 2.879 101 T HA 0.529 4.880 4.350 0.002 0.000 0.290 101 T C 0.050 174.779 174.700 0.049 0.000 0.993 101 T CA -0.619 61.534 62.100 0.088 0.000 0.975 101 T CB 1.687 70.675 68.868 0.200 0.000 0.981 101 T HN 0.662 nan 8.240 nan 0.000 0.439 102 K N 3.205 123.626 120.400 0.035 0.000 2.262 102 K HA 0.447 4.768 4.320 0.002 0.000 0.282 102 K C -0.937 175.715 176.600 0.087 0.000 1.066 102 K CA -0.782 55.517 56.287 0.020 0.000 0.901 102 K CB 0.516 33.024 32.500 0.012 0.000 1.089 102 K HN 0.306 nan 8.250 nan 0.000 0.476 103 L N 4.926 126.224 121.223 0.126 0.000 2.262 103 L HA 0.293 4.634 4.340 0.002 0.000 0.288 103 L C -0.927 176.014 176.870 0.118 0.000 1.035 103 L CA 0.239 55.178 54.840 0.165 0.000 0.820 103 L CB 0.934 43.182 42.059 0.314 0.000 1.204 103 L HN 0.603 nan 8.230 nan 0.000 0.424 104 E N 4.998 125.265 120.200 0.113 0.000 2.195 104 E HA 0.365 4.716 4.350 0.002 0.000 0.271 104 E C -0.499 176.166 176.600 0.109 0.000 0.923 104 E CA -0.805 55.663 56.400 0.113 0.000 0.790 104 E CB 2.104 31.904 29.700 0.166 0.000 1.155 104 E HN 0.533 nan 8.360 nan 0.000 0.402 105 I N 3.981 124.594 120.570 0.071 0.000 2.725 105 I HA -0.060 4.111 4.170 0.002 0.000 0.296 105 I C 0.502 176.641 176.117 0.036 0.000 1.155 105 I CA 0.272 61.592 61.300 0.034 0.000 1.450 105 I CB -0.453 37.536 38.000 -0.017 0.000 1.478 105 I HN 0.382 nan 8.210 nan 0.000 0.642 106 L N 7.933 129.197 121.223 0.070 0.000 2.485 106 L HA 0.168 4.509 4.340 0.002 0.000 0.275 106 L C 0.563 177.365 176.870 -0.114 0.000 1.207 106 L CA 0.326 55.221 54.840 0.091 0.000 0.855 106 L CB 0.236 42.365 42.059 0.117 0.000 1.114 106 L HN 0.726 nan 8.230 nan 0.000 0.485 107 R N 3.423 123.701 120.500 -0.369 0.000 2.902 107 R HA 0.747 5.088 4.340 0.002 0.000 0.264 107 R C -1.347 174.711 176.300 -0.404 0.000 1.059 107 R CA -0.561 55.285 56.100 -0.423 0.000 0.935 107 R CB 0.710 30.708 30.300 -0.504 0.000 1.325 107 R HN 0.517 nan 8.270 nan 0.000 0.438 108 A N 1.071 123.739 122.820 -0.254 0.000 2.440 108 A HA 0.274 4.595 4.320 0.002 0.000 0.251 108 A C -0.731 176.861 177.584 0.015 0.000 1.089 108 A CA -0.219 51.770 52.037 -0.081 0.000 0.779 108 A CB -0.218 18.756 19.000 -0.044 0.000 1.022 108 A HN 0.593 nan 8.150 nan 0.000 0.492 109 D N 0.604 121.106 120.400 0.171 0.000 2.449 109 D HA 0.427 5.068 4.640 0.002 0.000 0.236 109 D C 0.171 176.608 176.300 0.228 0.000 1.149 109 D CA 1.607 55.793 54.000 0.311 0.000 0.878 109 D CB 0.748 41.715 40.800 0.278 0.000 1.198 109 D HN 0.781 nan 8.370 nan 0.000 0.446 110 A N 0.881 123.868 122.820 0.279 0.000 2.427 110 A HA 0.692 5.013 4.320 0.002 0.000 0.298 110 A C -0.577 177.046 177.584 0.065 0.000 1.036 110 A CA -0.680 51.449 52.037 0.154 0.000 0.701 110 A CB 1.420 20.499 19.000 0.132 0.000 1.250 110 A HN 0.562 nan 8.150 nan 0.000 0.412 111 A N 3.730 126.571 122.820 0.035 0.000 2.371 111 A HA 0.751 5.072 4.320 0.002 0.000 0.257 111 A C -2.223 175.350 177.584 -0.018 0.000 1.089 111 A CA -1.378 50.634 52.037 -0.041 0.000 0.794 111 A CB -0.230 18.783 19.000 0.022 0.000 1.029 111 A HN 0.612 nan 8.150 nan 0.000 0.488 112 P HA 0.154 nan 4.420 nan 0.000 0.275 112 P C -0.520 176.819 177.300 0.065 0.000 1.228 112 P CA 0.092 63.240 63.100 0.080 0.000 0.786 112 P CB 0.597 32.275 31.700 -0.037 0.000 0.927 113 T N 2.317 116.934 114.554 0.105 0.000 2.747 113 T HA 0.248 4.599 4.350 0.002 0.000 0.301 113 T C 0.276 175.034 174.700 0.098 0.000 0.952 113 T CA -0.270 61.878 62.100 0.080 0.000 0.983 113 T CB -0.039 68.875 68.868 0.078 0.000 0.930 113 T HN 0.100 nan 8.240 nan 0.000 0.494 114 V N 3.880 123.828 119.914 0.056 0.000 2.407 114 V HA 0.465 4.586 4.120 0.002 0.000 0.278 114 V C 0.240 176.359 176.094 0.042 0.000 1.037 114 V CA -0.517 61.812 62.300 0.049 0.000 0.900 114 V CB 1.457 33.267 31.823 -0.021 0.000 0.983 114 V HN 0.879 nan 8.190 nan 0.000 0.459 115 S N 5.447 121.207 115.700 0.100 0.000 2.561 115 S HA 0.649 5.120 4.470 0.002 0.000 0.303 115 S C -0.589 173.945 174.600 -0.110 0.000 1.110 115 S CA -0.385 57.809 58.200 -0.009 0.000 1.034 115 S CB 1.710 65.037 63.200 0.212 0.000 1.010 115 S HN 0.664 nan 8.310 nan 0.000 0.482 116 I N 3.255 123.616 120.570 -0.348 0.000 2.441 116 I HA 0.631 4.802 4.170 0.002 0.000 0.295 116 I C -1.815 173.987 176.117 -0.524 0.000 0.994 116 I CA -1.048 60.145 61.300 -0.178 0.000 1.144 116 I CB 0.862 38.885 38.000 0.038 0.000 1.314 116 I HN 0.517 nan 8.210 nan 0.000 0.445 117 F N 6.928 126.864 119.950 -0.023 0.000 2.529 117 F HA 0.568 5.097 4.527 0.002 0.000 0.320 117 F C -2.361 173.284 175.800 -0.259 0.000 1.118 117 F CA -2.427 55.482 58.000 -0.152 0.000 0.915 117 F CB 1.277 40.180 39.000 -0.162 0.000 1.161 117 F HN 0.241 nan 8.300 nan 0.000 0.445 118 P HA 0.283 nan 4.420 nan 0.000 0.276 118 P C -2.595 174.528 177.300 -0.295 0.000 1.244 118 P CA -1.342 61.392 63.100 -0.610 0.000 0.801 118 P CB 0.289 31.389 31.700 -1.000 0.000 1.006 119 P HA 0.021 nan 4.420 nan 0.000 0.267 119 P C -0.158 177.028 177.300 -0.189 0.000 1.200 119 P CA 0.202 63.115 63.100 -0.312 0.000 0.772 119 P CB 0.148 31.541 31.700 -0.511 0.000 0.855 120 S N 0.704 116.323 115.700 -0.134 0.000 2.593 120 S HA 0.066 4.537 4.470 0.002 0.000 0.269 120 S C 1.454 176.016 174.600 -0.064 0.000 1.334 120 S CA 0.135 58.285 58.200 -0.083 0.000 1.015 120 S CB 0.400 63.559 63.200 -0.068 0.000 0.912 120 S HN 0.513 nan 8.310 nan 0.000 0.541 121 S N 1.043 116.722 115.700 -0.036 0.000 2.399 121 S HA -0.172 4.299 4.470 0.002 0.000 0.231 121 S C 1.337 175.926 174.600 -0.019 0.000 1.022 121 S CA 1.116 59.307 58.200 -0.015 0.000 0.983 121 S CB -0.764 62.434 63.200 -0.003 0.000 0.803 121 S HN 0.808 nan 8.310 nan 0.000 0.480 122 E N 1.336 121.521 120.200 -0.026 0.000 2.110 122 E HA -0.147 4.204 4.350 0.002 0.000 0.193 122 E C 2.268 178.849 176.600 -0.031 0.000 0.988 122 E CA 1.300 57.685 56.400 -0.025 0.000 0.804 122 E CB -0.245 29.439 29.700 -0.026 0.000 0.745 122 E HN 0.761 nan 8.360 nan 0.000 0.458 123 Q N 0.448 120.219 119.800 -0.048 0.000 2.049 123 Q HA -0.109 4.233 4.340 0.002 0.000 0.198 123 Q C 2.111 178.082 176.000 -0.049 0.000 0.971 123 Q CA 0.848 56.617 55.803 -0.058 0.000 0.833 123 Q CB -0.014 28.671 28.738 -0.088 0.000 0.896 123 Q HN 0.305 nan 8.270 nan 0.000 0.434 124 L N 0.474 121.670 121.223 -0.046 0.000 2.187 124 L HA -0.131 4.210 4.340 0.002 0.000 0.213 124 L C 1.297 178.169 176.870 0.002 0.000 1.100 124 L CA 0.949 55.781 54.840 -0.013 0.000 0.765 124 L CB -0.202 41.870 42.059 0.022 0.000 0.904 124 L HN 0.133 nan 8.230 nan 0.000 0.437 125 T N -0.821 113.730 114.554 -0.005 0.000 3.624 125 T HA 0.125 4.476 4.350 0.002 0.000 0.231 125 T C 0.815 175.511 174.700 -0.006 0.000 0.865 125 T CA 0.283 62.383 62.100 -0.001 0.000 0.926 125 T CB -0.080 68.786 68.868 -0.003 0.000 1.189 125 T HN 0.217 nan 8.240 nan 0.000 0.640 126 S N -0.649 115.046 115.700 -0.007 0.000 2.551 126 S HA 0.332 4.803 4.470 0.002 0.000 0.236 126 S C 1.535 176.129 174.600 -0.009 0.000 0.915 126 S CA -0.082 58.111 58.200 -0.010 0.000 1.525 126 S CB 0.408 63.597 63.200 -0.018 0.000 1.256 126 S HN 0.628 nan 8.310 nan 0.000 0.641 127 G N 1.329 110.128 108.800 -0.002 0.000 2.241 127 G HA2 -0.170 3.791 3.960 0.002 0.000 0.244 127 G HA3 -0.170 3.791 3.960 0.002 0.000 0.244 127 G C 0.382 175.280 174.900 -0.004 0.000 0.998 127 G CA 0.007 45.109 45.100 0.004 0.000 0.621 127 G HN 1.004 nan 8.290 nan 0.000 0.519 128 G N -0.301 108.484 108.800 -0.025 0.000 2.448 128 G HA2 0.742 4.703 3.960 0.002 0.000 0.285 128 G HA3 0.742 4.703 3.960 0.002 0.000 0.285 128 G C -0.097 174.750 174.900 -0.089 0.000 1.176 128 G CA 0.272 45.342 45.100 -0.050 0.000 0.852 128 G HN 1.665 nan 8.290 nan 0.000 0.530 129 A N 1.143 123.881 122.820 -0.137 0.000 2.876 129 A HA 0.623 4.945 4.320 0.002 0.000 0.309 129 A C -0.061 177.333 177.584 -0.317 0.000 1.168 129 A CA -0.451 51.416 52.037 -0.283 0.000 0.762 129 A CB 0.757 19.558 19.000 -0.333 0.000 1.262 129 A HN 0.605 nan 8.150 nan 0.000 0.435 130 S N 0.819 116.354 115.700 -0.275 0.000 2.475 130 S HA 0.436 4.907 4.470 0.002 0.000 0.281 130 S C 0.126 174.557 174.600 -0.281 0.000 1.198 130 S CA -0.315 57.737 58.200 -0.247 0.000 1.063 130 S CB 1.123 64.218 63.200 -0.175 0.000 0.972 130 S HN 0.579 nan 8.310 nan 0.000 0.486 131 V N 5.170 124.908 119.914 -0.294 0.000 2.304 131 V HA 0.250 4.371 4.120 0.002 0.000 0.269 131 V C 0.022 176.117 176.094 0.002 0.000 1.036 131 V CA -0.648 61.551 62.300 -0.168 0.000 0.840 131 V CB 0.730 32.419 31.823 -0.223 0.000 1.036 131 V HN 0.648 nan 8.190 nan 0.000 0.466 132 V N 3.893 123.835 119.914 0.046 0.000 2.546 132 V HA 0.321 4.443 4.120 0.002 0.000 0.284 132 V C 0.222 176.411 176.094 0.159 0.000 1.050 132 V CA -0.277 62.024 62.300 0.001 0.000 0.981 132 V CB 1.488 33.119 31.823 -0.320 0.000 0.990 132 V HN 0.955 nan 8.190 nan 0.000 0.474 133 c N 6.695 125.356 118.600 0.101 0.000 2.397 133 c HA 0.693 5.265 4.570 0.002 0.000 0.325 133 c C -0.788 173.298 174.090 -0.007 0.000 1.201 133 c CA -0.747 55.612 56.329 0.049 0.000 1.377 133 c CB -0.057 42.395 42.510 -0.097 0.000 2.038 133 c HN 0.667 nan 8.230 nan 0.000 0.457 134 F N 5.850 125.930 119.950 0.216 0.000 2.421 134 F HA 0.593 5.121 4.527 0.002 0.000 0.337 134 F C 0.346 176.206 175.800 0.101 0.000 1.105 134 F CA -1.061 57.031 58.000 0.153 0.000 1.049 134 F CB 1.184 40.309 39.000 0.209 0.000 1.139 134 F HN 0.341 nan 8.300 nan 0.000 0.479 135 L N 4.268 125.681 121.223 0.316 0.000 2.408 135 L HA 0.383 4.724 4.340 0.002 0.000 0.257 135 L C -0.640 176.467 176.870 0.395 0.000 1.053 135 L CA -0.274 54.715 54.840 0.250 0.000 0.922 135 L CB 0.238 42.355 42.059 0.097 0.000 1.261 135 L HN 0.609 nan 8.230 nan 0.000 0.458 136 N N 3.188 122.052 118.700 0.273 0.000 2.479 136 N HA 0.247 4.988 4.740 0.002 0.000 0.285 136 N C -0.316 175.284 175.510 0.150 0.000 1.075 136 N CA -0.710 52.442 53.050 0.170 0.000 0.967 136 N CB 0.646 39.170 38.487 0.061 0.000 1.137 136 N HN 0.432 nan 8.380 nan 0.000 0.472 137 N N 1.524 120.230 118.700 0.010 0.000 2.681 137 N HA -0.184 4.557 4.740 0.002 0.000 0.259 137 N C -1.389 174.140 175.510 0.032 0.000 1.066 137 N CA 0.910 53.933 53.050 -0.045 0.000 0.717 137 N CB -1.196 37.284 38.487 -0.011 0.000 0.885 137 N HN 0.425 nan 8.380 nan 0.000 0.547 138 F N -2.016 117.987 119.950 0.088 0.000 2.598 138 F HA 0.724 5.252 4.527 0.002 0.000 0.327 138 F C 0.659 176.624 175.800 0.275 0.000 1.057 138 F CA -1.199 56.809 58.000 0.014 0.000 0.957 138 F CB 0.724 39.585 39.000 -0.232 0.000 1.278 138 F HN -0.007 nan 8.300 nan 0.000 0.484 139 Y N 1.611 122.114 120.300 0.338 0.000 2.812 139 Y HA 0.469 5.020 4.550 0.002 0.000 0.212 139 Y C -1.854 174.468 175.900 0.703 0.000 0.996 139 Y CA -0.925 57.453 58.100 0.463 0.000 1.504 139 Y CB -0.001 38.617 38.460 0.263 0.000 1.086 139 Y HN 0.456 nan 8.280 nan 0.000 0.537 140 P HA -0.167 nan 4.420 nan 0.000 0.274 140 P C -0.501 176.797 177.300 -0.003 0.000 1.248 140 P CA 0.899 63.609 63.100 -0.651 0.000 0.827 140 P CB 0.363 31.797 31.700 -0.444 0.000 0.972 141 K N -0.700 119.480 120.400 -0.367 0.000 2.148 141 K HA -0.043 4.278 4.320 0.002 0.000 0.204 141 K C 0.269 176.927 176.600 0.097 0.000 1.050 141 K CA 0.843 56.937 56.287 -0.321 0.000 0.942 141 K CB -0.635 31.037 32.500 -1.381 0.000 0.724 141 K HN 0.313 nan 8.250 nan 0.000 0.446 142 D N 1.792 122.138 120.400 -0.089 0.000 2.520 142 D HA 0.074 4.715 4.640 0.002 0.000 0.243 142 D C -0.291 176.007 176.300 -0.002 0.000 1.160 142 D CA 0.887 54.844 54.000 -0.072 0.000 0.877 142 D CB 0.752 41.467 40.800 -0.142 0.000 1.150 142 D HN 0.256 nan 8.370 nan 0.000 0.494 143 I N 1.949 122.555 120.570 0.061 0.000 2.828 143 I HA 0.139 4.310 4.170 0.002 0.000 0.295 143 I C -1.663 174.486 176.117 0.053 0.000 1.459 143 I CA -0.752 60.546 61.300 -0.004 0.000 1.015 143 I CB 2.069 39.915 38.000 -0.255 0.000 1.345 143 I HN 0.120 nan 8.210 nan 0.000 0.449 144 N N 5.394 124.089 118.700 -0.010 0.000 2.342 144 N HA 0.490 5.231 4.740 0.002 0.000 0.293 144 N C -1.458 174.026 175.510 -0.042 0.000 1.026 144 N CA -0.313 52.744 53.050 0.013 0.000 0.857 144 N CB 2.983 41.472 38.487 0.004 0.000 1.256 144 N HN 0.307 nan 8.380 nan 0.000 0.484 145 V N 1.866 121.758 119.914 -0.038 0.000 2.555 145 V HA 0.497 4.618 4.120 0.002 0.000 0.302 145 V C -0.709 175.333 176.094 -0.087 0.000 1.038 145 V CA -0.572 61.654 62.300 -0.124 0.000 0.887 145 V CB 1.610 33.330 31.823 -0.171 0.000 0.991 145 V HN 0.585 nan 8.190 nan 0.000 0.434 146 K N 5.828 126.137 120.400 -0.153 0.000 2.471 146 K HA 0.422 4.744 4.320 0.002 0.000 0.252 146 K C -1.745 174.780 176.600 -0.126 0.000 0.938 146 K CA -0.614 55.638 56.287 -0.059 0.000 0.796 146 K CB 1.450 33.930 32.500 -0.034 0.000 1.161 146 K HN 0.716 nan 8.250 nan 0.000 0.425 147 W N 2.884 124.176 121.300 -0.013 0.000 2.449 147 W HA 0.408 5.069 4.660 0.002 0.000 0.331 147 W C -0.128 176.367 176.519 -0.040 0.000 1.119 147 W CA -0.440 56.897 57.345 -0.012 0.000 1.240 147 W CB 1.288 30.753 29.460 0.007 0.000 1.251 147 W HN 0.254 nan 8.180 nan 0.000 0.576 148 K N 3.546 124.083 120.400 0.228 0.000 2.637 148 K HA 0.378 4.699 4.320 0.002 0.000 0.248 148 K C -1.147 175.425 176.600 -0.047 0.000 0.971 148 K CA -0.599 55.718 56.287 0.050 0.000 0.858 148 K CB 1.427 33.920 32.500 -0.011 0.000 1.170 148 K HN 0.341 nan 8.250 nan 0.000 0.443 149 I N 3.274 123.737 120.570 -0.179 0.000 2.312 149 I HA 0.055 4.226 4.170 0.002 0.000 0.291 149 I C -0.186 175.685 176.117 -0.410 0.000 1.031 149 I CA -0.122 60.887 61.300 -0.485 0.000 1.293 149 I CB 0.898 38.508 38.000 -0.650 0.000 1.403 149 I HN 0.664 nan 8.210 nan 0.000 0.484 150 D N 5.755 125.925 120.400 -0.384 0.000 2.689 150 D HA -0.197 4.444 4.640 0.002 0.000 0.237 150 D C 1.187 177.401 176.300 -0.144 0.000 1.148 150 D CA 1.474 55.344 54.000 -0.217 0.000 0.656 150 D CB -0.908 39.804 40.800 -0.147 0.000 1.050 150 D HN 1.107 nan 8.370 nan 0.000 0.426 151 G N -1.014 107.707 108.800 -0.132 0.000 2.302 151 G HA2 -0.363 3.598 3.960 0.002 0.000 0.263 151 G HA3 -0.363 3.598 3.960 0.002 0.000 0.263 151 G C 0.475 175.330 174.900 -0.075 0.000 0.995 151 G CA 0.879 45.927 45.100 -0.086 0.000 0.622 151 G HN 0.870 nan 8.290 nan 0.000 0.538 152 S N 0.389 116.031 115.700 -0.097 0.000 2.562 152 S HA 0.500 4.971 4.470 0.002 0.000 0.275 152 S C 0.399 174.959 174.600 -0.066 0.000 1.281 152 S CA 0.246 58.399 58.200 -0.077 0.000 1.045 152 S CB 1.223 64.369 63.200 -0.089 0.000 0.962 152 S HN 0.538 nan 8.310 nan 0.000 0.503 153 E N 1.552 121.733 120.200 -0.032 0.000 2.408 153 E HA 0.278 4.629 4.350 0.002 0.000 0.259 153 E C -0.360 176.240 176.600 -0.001 0.000 1.110 153 E CA -0.311 56.089 56.400 0.000 0.000 0.929 153 E CB 0.506 30.212 29.700 0.009 0.000 0.971 153 E HN 0.429 nan 8.360 nan 0.000 0.438 154 R N 1.495 122.022 120.500 0.045 0.000 2.548 154 R HA 0.158 4.499 4.340 0.002 0.000 0.280 154 R C -0.862 175.479 176.300 0.068 0.000 1.061 154 R CA -0.095 56.022 56.100 0.028 0.000 0.915 154 R CB 1.105 31.403 30.300 -0.004 0.000 1.210 154 R HN 0.666 nan 8.270 nan 0.000 0.442 155 Q N 1.407 121.229 119.800 0.036 0.000 2.179 155 Q HA 0.290 4.631 4.340 0.002 0.000 0.244 155 Q C -0.549 175.462 176.000 0.017 0.000 0.808 155 Q CA -0.236 55.597 55.803 0.050 0.000 0.955 155 Q CB 0.855 29.623 28.738 0.051 0.000 1.141 155 Q HN 0.510 nan 8.270 nan 0.000 0.485 156 N N 0.342 119.038 118.700 -0.007 0.000 2.499 156 N HA 0.368 5.109 4.740 0.002 0.000 0.281 156 N C 0.610 176.089 175.510 -0.051 0.000 1.098 156 N CA 0.839 53.879 53.050 -0.017 0.000 0.979 156 N CB 1.169 39.649 38.487 -0.011 0.000 1.121 156 N HN 0.231 nan 8.380 nan 0.000 0.466 157 G N -0.232 108.540 108.800 -0.047 0.000 2.179 157 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 157 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 157 G C -0.205 174.624 174.900 -0.118 0.000 0.977 157 G CA 0.061 45.114 45.100 -0.077 0.000 0.641 157 G HN 0.481 nan 8.290 nan 0.000 0.533 158 V N 1.741 121.597 119.914 -0.096 0.000 2.461 158 V HA 0.623 4.745 4.120 0.002 0.000 0.275 158 V C 0.633 176.725 176.094 -0.004 0.000 1.047 158 V CA -0.144 62.102 62.300 -0.090 0.000 0.955 158 V CB 1.461 33.285 31.823 0.001 0.000 0.988 158 V HN 0.311 nan 8.190 nan 0.000 0.471 159 L N 5.641 126.864 121.223 -0.001 0.000 2.385 159 L HA 0.631 4.972 4.340 0.002 0.000 0.273 159 L C -0.530 176.350 176.870 0.017 0.000 0.990 159 L CA -0.605 54.248 54.840 0.022 0.000 0.821 159 L CB 2.205 44.267 42.059 0.005 0.000 1.279 159 L HN 0.567 nan 8.230 nan 0.000 0.412 160 N N 1.175 119.870 118.700 -0.009 0.000 2.335 160 N HA 0.560 5.302 4.740 0.002 0.000 0.304 160 N C -1.184 174.213 175.510 -0.189 0.000 1.135 160 N CA -0.493 52.439 53.050 -0.197 0.000 0.817 160 N CB 2.371 40.607 38.487 -0.418 0.000 1.294 160 N HN 0.415 nan 8.380 nan 0.000 0.497 161 S N 0.440 115.936 115.700 -0.340 0.000 2.603 161 S HA 0.497 4.968 4.470 0.002 0.000 0.274 161 S C -1.772 172.771 174.600 -0.095 0.000 1.168 161 S CA -0.740 57.435 58.200 -0.042 0.000 0.963 161 S CB 0.595 63.827 63.200 0.054 0.000 1.078 161 S HN 0.403 nan 8.310 nan 0.000 0.477 162 W N 3.441 124.820 121.300 0.133 0.000 2.551 162 W HA 0.373 5.034 4.660 0.002 0.000 0.330 162 W C 0.633 177.229 176.519 0.129 0.000 1.063 162 W CA -0.769 56.670 57.345 0.157 0.000 1.222 162 W CB 1.797 31.344 29.460 0.144 0.000 1.349 162 W HN 0.741 nan 8.180 nan 0.000 0.536 163 T N -1.147 113.611 114.554 0.340 0.000 2.847 163 T HA 0.204 4.555 4.350 0.002 0.000 0.279 163 T C 0.001 174.858 174.700 0.262 0.000 0.984 163 T CA -0.685 61.543 62.100 0.213 0.000 0.988 163 T CB 1.624 70.555 68.868 0.105 0.000 1.040 163 T HN 0.179 nan 8.240 nan 0.000 0.528 164 D N 0.406 120.902 120.400 0.161 0.000 2.383 164 D HA 0.129 4.771 4.640 0.002 0.000 0.248 164 D C 0.370 176.692 176.300 0.037 0.000 1.170 164 D CA -0.300 53.795 54.000 0.159 0.000 0.977 164 D CB 0.720 41.568 40.800 0.080 0.000 1.120 164 D HN 0.651 nan 8.370 nan 0.000 0.481 165 Q N 0.830 120.577 119.800 -0.089 0.000 2.304 165 Q HA -0.084 4.257 4.340 0.002 0.000 0.301 165 Q C -0.471 175.380 176.000 -0.247 0.000 1.063 165 Q CA 0.180 55.693 55.803 -0.483 0.000 0.947 165 Q CB 0.543 29.026 28.738 -0.426 0.000 1.201 165 Q HN 0.271 nan 8.270 nan 0.000 0.389 166 D N 0.975 121.212 120.400 -0.271 0.000 2.345 166 D HA 0.021 4.662 4.640 0.002 0.000 0.247 166 D C -0.087 176.136 176.300 -0.128 0.000 1.108 166 D CA -0.107 53.797 54.000 -0.160 0.000 0.894 166 D CB 1.001 41.711 40.800 -0.150 0.000 1.203 166 D HN 0.490 nan 8.370 nan 0.000 0.430 167 S N 2.683 118.331 115.700 -0.087 0.000 2.685 167 S HA 0.163 4.635 4.470 0.002 0.000 0.240 167 S C 0.473 175.038 174.600 -0.058 0.000 0.967 167 S CA -0.349 57.812 58.200 -0.066 0.000 1.009 167 S CB -0.027 63.145 63.200 -0.046 0.000 0.776 167 S HN 0.418 nan 8.310 nan 0.000 0.467 168 K N 0.997 121.356 120.400 -0.069 0.000 2.625 168 K HA 0.155 4.476 4.320 0.002 0.000 0.190 168 K C -0.627 175.933 176.600 -0.066 0.000 1.174 168 K CA 0.553 56.806 56.287 -0.057 0.000 1.103 168 K CB 0.843 33.314 32.500 -0.048 0.000 0.900 168 K HN 0.588 nan 8.250 nan 0.000 0.540 169 D N -2.995 117.353 120.400 -0.087 0.000 2.821 169 D HA -0.057 4.584 4.640 0.002 0.000 0.582 169 D C -0.089 176.132 176.300 -0.133 0.000 0.803 169 D CA 0.233 54.176 54.000 -0.095 0.000 1.108 169 D CB -0.322 40.430 40.800 -0.080 0.000 1.591 169 D HN -0.147 nan 8.370 nan 0.000 0.316 170 S N -0.214 115.396 115.700 -0.150 0.000 3.473 170 S HA -0.195 4.276 4.470 0.002 0.000 0.339 170 S C 0.633 175.094 174.600 -0.230 0.000 1.148 170 S CA 1.312 59.394 58.200 -0.198 0.000 0.969 170 S CB -2.448 60.642 63.200 -0.183 0.000 0.936 170 S HN 0.993 nan 8.310 nan 0.000 0.530 171 T N -1.423 113.008 114.554 -0.206 0.000 2.881 171 T HA 0.713 5.065 4.350 0.002 0.000 0.278 171 T C -0.140 174.325 174.700 -0.392 0.000 0.982 171 T CA -0.601 61.411 62.100 -0.148 0.000 0.989 171 T CB 0.883 69.692 68.868 -0.098 0.000 1.058 171 T HN 0.178 nan 8.240 nan 0.000 0.529 172 Y N -0.679 119.415 120.300 -0.343 0.000 2.567 172 Y HA 0.652 5.203 4.550 0.002 0.000 0.333 172 Y C 0.619 176.042 175.900 -0.794 0.000 1.106 172 Y CA -0.805 57.008 58.100 -0.478 0.000 1.157 172 Y CB 2.447 40.642 38.460 -0.441 0.000 1.277 172 Y HN 0.739 nan 8.280 nan 0.000 0.490 173 S N 2.073 117.665 115.700 -0.179 0.000 2.546 173 S HA 0.636 5.107 4.470 0.002 0.000 0.274 173 S C -1.368 173.373 174.600 0.236 0.000 1.121 173 S CA -0.840 57.360 58.200 -0.000 0.000 0.887 173 S CB 1.682 64.878 63.200 -0.007 0.000 1.094 173 S HN 0.593 nan 8.310 nan 0.000 0.474 174 M N 2.797 122.597 119.600 0.332 0.000 2.446 174 M HA 0.519 5.000 4.480 0.002 0.000 0.294 174 M C -1.457 174.881 176.300 0.064 0.000 1.158 174 M CA -0.482 54.829 55.300 0.019 0.000 0.899 174 M CB 2.086 34.528 32.600 -0.264 0.000 1.687 174 M HN 0.766 nan 8.290 nan 0.000 0.455 175 S N 1.842 117.533 115.700 -0.015 0.000 2.502 175 S HA 0.648 5.119 4.470 0.002 0.000 0.304 175 S C -0.915 173.673 174.600 -0.020 0.000 1.097 175 S CA -0.653 57.625 58.200 0.129 0.000 1.045 175 S CB 1.854 65.217 63.200 0.270 0.000 1.019 175 S HN 0.626 nan 8.310 nan 0.000 0.481 176 S N 2.134 117.866 115.700 0.053 0.000 2.596 176 S HA 0.626 5.097 4.470 0.002 0.000 0.318 176 S C -0.888 173.898 174.600 0.310 0.000 1.097 176 S CA -0.431 57.867 58.200 0.163 0.000 1.080 176 S CB 0.682 64.020 63.200 0.230 0.000 0.991 176 S HN 0.796 nan 8.310 nan 0.000 0.471 177 T N 5.506 120.139 114.554 0.133 0.000 2.772 177 T HA 0.375 4.726 4.350 0.002 0.000 0.288 177 T C -0.695 173.883 174.700 -0.203 0.000 0.994 177 T CA -0.403 61.694 62.100 -0.005 0.000 0.951 177 T CB 0.891 69.725 68.868 -0.056 0.000 0.933 177 T HN 0.524 nan 8.240 nan 0.000 0.447 178 L N 4.605 125.506 121.223 -0.536 0.000 2.259 178 L HA 0.455 4.796 4.340 0.002 0.000 0.288 178 L C -0.086 176.536 176.870 -0.413 0.000 1.051 178 L CA 0.208 54.622 54.840 -0.709 0.000 0.824 178 L CB 0.299 41.538 42.059 -1.366 0.000 1.206 178 L HN 0.524 nan 8.230 nan 0.000 0.429 179 T N 6.627 121.027 114.554 -0.257 0.000 2.767 179 T HA 0.634 4.985 4.350 0.002 0.000 0.288 179 T C -0.082 174.541 174.700 -0.129 0.000 0.963 179 T CA -0.240 61.753 62.100 -0.179 0.000 1.019 179 T CB 0.638 69.433 68.868 -0.122 0.000 0.923 179 T HN 0.458 nan 8.240 nan 0.000 0.468 180 L N 1.838 122.998 121.223 -0.104 0.000 2.277 180 L HA 0.663 5.004 4.340 0.002 0.000 0.254 180 L C 0.652 177.518 176.870 -0.006 0.000 1.044 180 L CA -1.420 53.406 54.840 -0.024 0.000 0.842 180 L CB 1.918 44.011 42.059 0.056 0.000 1.422 180 L HN 0.582 nan 8.230 nan 0.000 0.422 181 T N -3.322 111.254 114.554 0.038 0.000 2.909 181 T HA 0.169 4.520 4.350 0.002 0.000 0.289 181 T C 0.722 175.473 174.700 0.085 0.000 1.005 181 T CA -0.694 61.429 62.100 0.039 0.000 1.084 181 T CB 1.733 70.624 68.868 0.038 0.000 0.975 181 T HN 0.717 nan 8.240 nan 0.000 0.509 182 K N 0.727 121.170 120.400 0.073 0.000 2.160 182 K HA -0.202 4.119 4.320 0.002 0.000 0.206 182 K C 1.032 177.717 176.600 0.141 0.000 1.047 182 K CA 1.783 58.146 56.287 0.125 0.000 0.930 182 K CB -0.191 32.358 32.500 0.082 0.000 0.720 182 K HN 0.616 nan 8.250 nan 0.000 0.450 183 D N 0.416 120.868 120.400 0.086 0.000 2.149 183 D HA -0.145 4.496 4.640 0.002 0.000 0.201 183 D C 1.826 178.165 176.300 0.064 0.000 0.972 183 D CA 1.027 55.061 54.000 0.057 0.000 0.835 183 D CB -0.050 40.768 40.800 0.030 0.000 0.966 183 D HN 0.352 nan 8.370 nan 0.000 0.476 184 E N 0.196 120.459 120.200 0.105 0.000 2.051 184 E HA -0.226 4.125 4.350 0.002 0.000 0.192 184 E C 2.103 178.855 176.600 0.255 0.000 0.991 184 E CA 0.944 57.432 56.400 0.146 0.000 0.799 184 E CB -0.615 29.177 29.700 0.154 0.000 0.748 184 E HN 0.313 nan 8.360 nan 0.000 0.449 185 Y N 1.425 121.819 120.300 0.156 0.000 2.207 185 Y HA -0.149 4.402 4.550 0.002 0.000 0.287 185 Y C 1.701 177.744 175.900 0.239 0.000 1.156 185 Y CA 2.278 60.514 58.100 0.226 0.000 1.182 185 Y CB -0.207 38.283 38.460 0.051 0.000 0.979 185 Y HN 0.166 nan 8.280 nan 0.000 0.521 186 E N -0.019 120.157 120.200 -0.039 0.000 2.358 186 E HA -0.126 4.225 4.350 0.002 0.000 0.195 186 E C 1.668 178.179 176.600 -0.147 0.000 1.010 186 E CA 0.679 56.979 56.400 -0.166 0.000 0.856 186 E CB -0.083 29.582 29.700 -0.058 0.000 0.795 186 E HN 0.622 nan 8.360 nan 0.000 0.504 187 R N 0.321 120.713 120.500 -0.180 0.000 2.335 187 R HA 0.109 4.450 4.340 0.002 0.000 0.223 187 R C 0.185 176.174 176.300 -0.518 0.000 0.940 187 R CA 0.218 56.122 56.100 -0.326 0.000 1.086 187 R CB 0.064 30.143 30.300 -0.369 0.000 1.073 187 R HN 0.075 nan 8.270 nan 0.000 0.504 188 H N -0.487 118.545 119.070 -0.065 0.000 2.894 188 H HA 0.258 4.816 4.556 0.002 0.000 0.368 188 H C -0.452 174.812 175.328 -0.107 0.000 1.181 188 H CA -0.943 55.031 56.048 -0.124 0.000 1.146 188 H CB 2.082 31.707 29.762 -0.228 0.000 1.839 188 H HN 0.013 nan 8.280 nan 0.000 0.557 189 N N -0.351 118.339 118.700 -0.017 0.000 2.672 189 N HA -0.047 4.694 4.740 0.002 0.000 0.229 189 N C -0.019 175.461 175.510 -0.050 0.000 1.043 189 N CA 0.145 53.190 53.050 -0.009 0.000 0.932 189 N CB 0.747 39.223 38.487 -0.018 0.000 1.500 189 N HN 0.281 nan 8.380 nan 0.000 0.445 190 S N 0.153 115.741 115.700 -0.186 0.000 2.452 190 S HA 0.298 4.769 4.470 0.002 0.000 0.284 190 S C -1.505 172.837 174.600 -0.429 0.000 1.171 190 S CA -0.416 57.643 58.200 -0.234 0.000 1.064 190 S CB -0.028 63.076 63.200 -0.161 0.000 0.967 190 S HN 0.210 nan 8.310 nan 0.000 0.484 191 Y N 3.050 123.094 120.300 -0.428 0.000 2.345 191 Y HA 0.379 4.930 4.550 0.002 0.000 0.331 191 Y C 0.797 176.599 175.900 -0.163 0.000 0.959 191 Y CA -0.632 57.298 58.100 -0.283 0.000 1.204 191 Y CB 1.765 39.983 38.460 -0.402 0.000 1.135 191 Y HN 0.685 nan 8.280 nan 0.000 0.477 192 T N -0.171 114.436 114.554 0.089 0.000 2.885 192 T HA 0.529 4.880 4.350 0.002 0.000 0.285 192 T C -0.903 173.748 174.700 -0.081 0.000 1.019 192 T CA -0.783 61.323 62.100 0.010 0.000 1.010 192 T CB 1.458 70.297 68.868 -0.048 0.000 1.022 192 T HN 0.692 nan 8.240 nan 0.000 0.466 193 c N 3.227 121.645 118.600 -0.302 0.000 2.319 193 c HA 0.614 5.185 4.570 0.002 0.000 0.323 193 c C -0.289 173.563 174.090 -0.396 0.000 1.277 193 c CA -0.347 55.567 56.329 -0.692 0.000 1.517 193 c CB -0.464 41.557 42.510 -0.816 0.000 2.206 193 c HN 1.026 nan 8.230 nan 0.000 0.486 194 E N 3.629 123.608 120.200 -0.368 0.000 2.145 194 E HA 0.589 4.940 4.350 0.002 0.000 0.270 194 E C -0.662 175.818 176.600 -0.200 0.000 0.906 194 E CA -0.199 56.072 56.400 -0.215 0.000 0.761 194 E CB 1.807 31.423 29.700 -0.141 0.000 1.116 194 E HN 0.831 nan 8.360 nan 0.000 0.408 195 A N 3.030 125.756 122.820 -0.157 0.000 2.287 195 A HA 0.484 4.805 4.320 0.002 0.000 0.317 195 A C -0.340 177.194 177.584 -0.084 0.000 1.220 195 A CA -0.519 51.435 52.037 -0.139 0.000 0.835 195 A CB 1.107 20.015 19.000 -0.152 0.000 1.180 195 A HN 0.465 nan 8.150 nan 0.000 0.500 196 T N 3.489 118.004 114.554 -0.065 0.000 2.770 196 T HA 0.522 4.873 4.350 0.002 0.000 0.283 196 T C -0.718 173.986 174.700 0.005 0.000 0.988 196 T CA -0.062 62.021 62.100 -0.027 0.000 0.957 196 T CB 0.211 69.059 68.868 -0.033 0.000 0.930 196 T HN 0.711 nan 8.240 nan 0.000 0.443 197 H N 2.110 121.131 119.070 -0.081 0.000 2.930 197 H HA 0.314 4.871 4.556 0.002 0.000 0.371 197 H C 0.838 176.154 175.328 -0.019 0.000 1.169 197 H CA -0.691 55.314 56.048 -0.072 0.000 1.157 197 H CB 1.861 31.557 29.762 -0.110 0.000 1.789 197 H HN 0.584 nan 8.280 nan 0.000 0.547 198 K N 1.238 121.350 120.400 -0.480 0.000 2.184 198 K HA -0.209 4.112 4.320 0.002 0.000 0.210 198 K C 1.169 177.814 176.600 0.075 0.000 1.048 198 K CA 2.562 58.728 56.287 -0.203 0.000 0.931 198 K CB -0.224 32.092 32.500 -0.307 0.000 0.718 198 K HN 0.686 nan 8.250 nan 0.000 0.465 199 T N -1.938 112.828 114.554 0.354 0.000 3.139 199 T HA -0.003 4.348 4.350 0.002 0.000 0.267 199 T C 0.587 175.372 174.700 0.142 0.000 1.164 199 T CA 0.510 62.766 62.100 0.260 0.000 1.075 199 T CB -0.070 68.966 68.868 0.279 0.000 0.904 199 T HN 0.152 nan 8.240 nan 0.000 0.540 200 S N -0.495 115.270 115.700 0.108 0.000 2.578 200 S HA 0.409 4.880 4.470 0.002 0.000 0.285 200 S C 0.837 175.458 174.600 0.034 0.000 1.126 200 S CA -0.068 58.167 58.200 0.060 0.000 0.878 200 S CB 1.168 64.400 63.200 0.053 0.000 1.091 200 S HN 0.362 nan 8.310 nan 0.000 0.450 201 T N 0.395 114.961 114.554 0.020 0.000 2.937 201 T HA 0.149 4.500 4.350 0.002 0.000 0.260 201 T C 0.901 175.602 174.700 0.002 0.000 1.051 201 T CA 0.902 63.006 62.100 0.007 0.000 1.141 201 T CB -0.542 68.329 68.868 0.005 0.000 0.879 201 T HN 0.935 nan 8.240 nan 0.000 0.459 202 S N 3.680 119.383 115.700 0.004 0.000 2.430 202 S HA 0.488 4.960 4.470 0.002 0.000 0.289 202 S C -2.463 172.134 174.600 -0.005 0.000 1.143 202 S CA -1.590 56.608 58.200 -0.003 0.000 1.067 202 S CB 0.640 63.839 63.200 -0.002 0.000 0.964 202 S HN 0.301 nan 8.310 nan 0.000 0.485 203 P HA 0.123 nan 4.420 nan 0.000 0.267 203 P C -0.571 176.710 177.300 -0.031 0.000 1.201 203 P CA -0.249 62.836 63.100 -0.026 0.000 0.775 203 P CB 0.512 32.188 31.700 -0.040 0.000 0.854 204 I N 1.986 122.532 120.570 -0.041 0.000 2.304 204 I HA 0.132 4.303 4.170 0.002 0.000 0.291 204 I C 0.640 176.717 176.117 -0.067 0.000 1.018 204 I CA -0.852 60.422 61.300 -0.043 0.000 1.260 204 I CB 1.258 39.235 38.000 -0.039 0.000 1.390 204 I HN 0.134 nan 8.210 nan 0.000 0.475 205 V N 4.603 124.482 119.914 -0.059 0.000 2.483 205 V HA 0.641 4.762 4.120 0.002 0.000 0.295 205 V C -0.410 175.645 176.094 -0.065 0.000 1.035 205 V CA -0.549 61.706 62.300 -0.075 0.000 0.896 205 V CB 1.688 33.474 31.823 -0.062 0.000 0.986 205 V HN 0.543 nan 8.190 nan 0.000 0.447 206 K N 3.224 123.574 120.400 -0.084 0.000 2.468 206 K HA 0.778 5.099 4.320 0.002 0.000 0.252 206 K C -0.625 175.955 176.600 -0.032 0.000 0.932 206 K CA -0.105 56.148 56.287 -0.056 0.000 0.794 206 K CB 2.254 34.711 32.500 -0.071 0.000 1.241 206 K HN 1.231 nan 8.250 nan 0.000 0.428 207 S N 1.202 116.917 115.700 0.024 0.000 2.672 207 S HA 0.837 5.308 4.470 0.002 0.000 0.271 207 S C -1.261 173.443 174.600 0.173 0.000 1.171 207 S CA -0.882 57.357 58.200 0.064 0.000 0.817 207 S CB 1.408 64.598 63.200 -0.017 0.000 1.150 207 S HN 0.506 nan 8.310 nan 0.000 0.478 208 F N -0.889 119.117 119.950 0.094 0.000 2.693 208 F HA 0.749 5.278 4.527 0.002 0.000 0.309 208 F C -1.815 174.071 175.800 0.144 0.000 1.129 208 F CA -0.951 57.103 58.000 0.090 0.000 0.948 208 F CB 0.997 40.043 39.000 0.077 0.000 1.315 208 F HN 0.575 nan 8.300 nan 0.000 0.447 209 N N 1.938 120.776 118.700 0.231 0.000 2.342 209 N HA 0.372 5.113 4.740 0.002 0.000 0.293 209 N C 0.260 175.961 175.510 0.319 0.000 1.026 209 N CA -0.754 52.375 53.050 0.131 0.000 0.857 209 N CB 2.502 41.034 38.487 0.076 0.000 1.256 209 N HN 0.735 nan 8.380 nan 0.000 0.484 210 R N 0.621 121.291 120.500 0.283 0.000 2.159 210 R HA -0.032 4.309 4.340 0.002 0.000 0.237 210 R C 1.013 177.407 176.300 0.158 0.000 1.131 210 R CA 1.099 57.364 56.100 0.276 0.000 0.982 210 R CB 0.022 30.395 30.300 0.121 0.000 0.868 210 R HN 0.615 nan 8.270 nan 0.000 0.453 211 A N 0.000 122.886 122.820 0.111 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.080 52.037 0.071 0.000 0.836 211 A CB 0.000 19.026 19.000 0.043 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486