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 3lqz_1_B DATA FIRST_RESID -22 DATA SEQUENCE RKFHYLPFLP STGGSXXXXX XXXXXSPENY LFQGRQEcYA FNGTQRFLER DATA SEQUENCE YIYNREEFVR FDSDVGEFRA VTELGRPDEE YWNSQKDILE EERAVPDRMc DATA SEQUENCE RHNYELGGPM TLQRRVQPRV NVSPSKKGXX XXHNLLVcHV TDFYPGSIQV DATA SEQUENCE RWFLNGQEET AGVVSTNLIR NGDWTFQILV MLEMTPQQGD VYTcQVEHTS DATA SEQUENCE LDSPVTVEWK AQ 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 -22 R HA 0.000 nan 4.340 nan 0.000 0.208 -22 R C 0.000 176.242 176.300 -0.096 0.000 0.893 -22 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 -22 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 -21 K N 0.085 120.483 120.400 -0.003 0.000 2.385 -21 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 -21 K C -1.022 175.626 176.600 0.080 0.000 0.955 -21 K CA -0.730 55.563 56.287 0.010 0.000 0.816 -21 K CB 1.787 34.357 32.500 0.117 0.000 1.250 -21 K HN -0.181 nan 8.250 nan 0.000 0.434 -20 F N 2.686 122.748 119.950 0.187 0.000 2.541 -20 F HA 0.034 4.561 4.527 -0.000 0.000 0.378 -20 F C 1.071 177.042 175.800 0.286 0.000 1.068 -20 F CA -0.023 58.102 58.000 0.208 0.000 1.199 -20 F CB 0.230 39.324 39.000 0.156 0.000 1.091 -20 F HN 0.361 nan 8.300 nan 0.000 0.555 -19 H N 2.967 122.171 119.070 0.223 0.000 2.607 -19 H HA 0.268 4.824 4.556 -0.000 0.000 0.367 -19 H C -0.377 175.025 175.328 0.123 0.000 1.181 -19 H CA -0.462 55.578 56.048 -0.013 0.000 1.402 -19 H CB 0.631 30.224 29.762 -0.283 0.000 1.474 -19 H HN 0.598 nan 8.280 nan 0.000 0.596 -18 Y N -0.703 119.627 120.300 0.050 0.000 2.876 -18 Y HA 0.623 5.173 4.550 -0.000 0.000 0.317 -18 Y C -1.707 174.127 175.900 -0.111 0.000 1.369 -18 Y CA -1.485 56.599 58.100 -0.027 0.000 1.101 -18 Y CB 1.028 39.462 38.460 -0.042 0.000 1.346 -18 Y HN 0.368 nan 8.280 nan 0.000 0.505 -17 L N 3.065 124.305 121.223 0.027 0.000 2.439 -17 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 -17 L C -2.801 174.006 176.870 -0.105 0.000 0.972 -17 L CA -2.422 52.340 54.840 -0.130 0.000 0.836 -17 L CB 1.948 43.906 42.059 -0.168 0.000 1.255 -17 L HN 0.527 nan 8.230 nan 0.000 0.404 -16 P HA 0.061 nan 4.420 nan 0.000 0.266 -16 P C -0.516 176.741 177.300 -0.072 0.000 1.195 -16 P CA 0.300 63.396 63.100 -0.007 0.000 0.768 -16 P CB 0.195 31.921 31.700 0.044 0.000 0.838 -15 F N 1.023 121.082 119.950 0.181 0.000 2.399 -15 F HA 0.223 4.750 4.527 -0.000 0.000 0.313 -15 F C 1.267 177.149 175.800 0.137 0.000 1.202 -15 F CA -0.501 57.648 58.000 0.248 0.000 1.192 -15 F CB 0.152 39.365 39.000 0.356 0.000 1.256 -15 F HN 0.052 nan 8.300 nan 0.000 0.558 -14 L N 2.677 124.101 121.223 0.335 0.000 2.325 -14 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 -14 L C -2.073 174.883 176.870 0.143 0.000 1.054 -14 L CA -1.990 52.876 54.840 0.043 0.000 0.804 -14 L CB 0.777 42.556 42.059 -0.467 0.000 1.200 -14 L HN 0.353 nan 8.230 nan 0.000 0.436 -13 P HA 0.168 nan 4.420 nan 0.000 0.275 -13 P C -0.692 176.682 177.300 0.124 0.000 1.227 -13 P CA -0.373 62.776 63.100 0.081 0.000 0.781 -13 P CB 1.108 32.822 31.700 0.023 0.000 0.906 -12 S N 0.815 116.520 115.700 0.010 0.000 2.624 -12 S HA 0.322 4.792 4.470 -0.000 0.000 0.263 -12 S C 0.227 174.705 174.600 -0.203 0.000 1.287 -12 S CA -0.319 57.833 58.200 -0.080 0.000 0.990 -12 S CB 0.013 63.181 63.200 -0.052 0.000 0.950 -12 S HN 0.520 nan 8.310 nan 0.000 0.561 -11 T N 0.864 115.239 114.554 -0.298 0.000 2.767 -11 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 -11 T C 0.947 175.534 174.700 -0.189 0.000 0.963 -11 T CA -0.015 61.908 62.100 -0.295 0.000 1.019 -11 T CB 1.048 69.712 68.868 -0.340 0.000 0.923 -11 T HN 1.047 nan 8.240 nan 0.000 0.468 -10 G N 1.853 110.568 108.800 -0.141 0.000 2.164 -10 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.154 -10 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.154 -10 G C 1.099 175.946 174.900 -0.089 0.000 1.014 -10 G CA 0.039 45.078 45.100 -0.102 0.000 0.683 -10 G HN 1.061 nan 8.290 nan 0.000 0.500 -9 G N 0.485 109.231 108.800 -0.090 0.000 2.450 -9 G HA2 0.216 4.176 3.960 -0.000 0.000 0.220 -9 G HA3 0.216 4.176 3.960 -0.000 0.000 0.220 -9 G C 1.192 176.061 174.900 -0.051 0.000 1.130 -9 G CA 2.072 47.129 45.100 -0.072 0.000 0.760 -9 G HN 1.627 nan 8.290 nan 0.000 0.557 4 P HA 0.586 nan 4.420 nan 0.000 0.284 4 P C -0.682 176.557 177.300 -0.101 0.000 1.292 4 P CA -0.763 62.304 63.100 -0.055 0.000 0.800 4 P CB 0.156 31.832 31.700 -0.041 0.000 1.188 5 E N 0.203 120.332 120.200 -0.119 0.000 2.481 5 E HA 0.092 4.442 4.350 -0.000 0.000 0.263 5 E C 0.143 176.507 176.600 -0.394 0.000 0.992 5 E CA 0.559 56.809 56.400 -0.250 0.000 0.938 5 E CB 0.054 29.652 29.700 -0.170 0.000 0.933 5 E HN 0.314 nan 8.360 nan 0.000 0.453 6 N N 2.475 120.780 118.700 -0.659 0.000 2.455 6 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 6 N C -1.904 173.161 175.510 -0.742 0.000 1.080 6 N CA -0.444 52.259 53.050 -0.578 0.000 0.932 6 N CB 0.914 39.242 38.487 -0.265 0.000 1.610 6 N HN 0.292 nan 8.380 nan 0.000 0.493 7 Y N 2.100 122.378 120.300 -0.037 0.000 2.462 7 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 7 Y C -0.461 175.388 175.900 -0.086 0.000 0.976 7 Y CA -0.884 57.160 58.100 -0.095 0.000 1.044 7 Y CB 2.015 40.469 38.460 -0.010 0.000 1.230 7 Y HN 0.334 nan 8.280 nan 0.000 0.455 8 L N 3.640 124.843 121.223 -0.034 0.000 2.354 8 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 8 L C -1.888 175.012 176.870 0.051 0.000 1.005 8 L CA -0.855 53.988 54.840 0.004 0.000 0.819 8 L CB 2.224 44.255 42.059 -0.047 0.000 1.311 8 L HN 0.760 nan 8.230 nan 0.000 0.423 9 F N 3.516 123.471 119.950 0.008 0.000 2.562 9 F HA 0.450 4.977 4.527 -0.000 0.000 0.319 9 F C -0.825 175.007 175.800 0.055 0.000 1.154 9 F CA -0.299 57.759 58.000 0.096 0.000 0.931 9 F CB 1.500 40.593 39.000 0.155 0.000 1.198 9 F HN 0.526 nan 8.300 nan 0.000 0.444 10 Q N 3.897 123.682 119.800 -0.025 0.000 2.301 10 Q HA 0.751 5.090 4.340 -0.000 0.000 0.267 10 Q C -1.180 174.761 176.000 -0.099 0.000 1.035 10 Q CA -1.083 54.717 55.803 -0.004 0.000 0.856 10 Q CB 2.296 31.006 28.738 -0.046 0.000 1.337 10 Q HN 0.945 nan 8.270 nan 0.000 0.450 11 G N 2.572 111.311 108.800 -0.103 0.000 2.707 11 G HA2 0.556 4.516 3.960 -0.000 0.000 0.299 11 G HA3 0.556 4.516 3.960 -0.000 0.000 0.299 11 G C -1.362 173.509 174.900 -0.049 0.000 1.442 11 G CA -0.655 44.283 45.100 -0.270 0.000 1.009 11 G HN 0.565 nan 8.290 nan 0.000 0.515 12 R N 1.523 121.967 120.500 -0.094 0.000 2.637 12 R HA 0.530 4.870 4.340 -0.000 0.000 0.291 12 R C -0.919 175.399 176.300 0.031 0.000 0.963 12 R CA -0.831 55.279 56.100 0.017 0.000 0.901 12 R CB 2.396 32.683 30.300 -0.023 0.000 1.160 12 R HN 0.492 nan 8.270 nan 0.000 0.457 13 Q N 1.955 121.825 119.800 0.117 0.000 2.394 13 Q HA 0.195 4.535 4.340 -0.000 0.000 0.261 13 Q C -1.259 174.856 176.000 0.192 0.000 1.023 13 Q CA -0.384 55.522 55.803 0.172 0.000 0.720 13 Q CB 2.300 31.221 28.738 0.307 0.000 1.241 13 Q HN 0.476 nan 8.270 nan 0.000 0.483 14 E N 1.577 121.835 120.200 0.097 0.000 2.133 14 E HA 0.380 4.730 4.350 -0.000 0.000 0.274 14 E C -0.918 175.838 176.600 0.260 0.000 0.930 14 E CA -0.606 55.861 56.400 0.111 0.000 0.770 14 E CB 1.403 31.181 29.700 0.129 0.000 1.104 14 E HN 0.427 nan 8.360 nan 0.000 0.403 15 c N 3.139 121.854 118.600 0.191 0.000 2.319 15 c HA 0.384 4.954 4.570 -0.000 0.000 0.335 15 c C -0.722 173.382 174.090 0.023 0.000 1.274 15 c CA -0.744 55.741 56.329 0.260 0.000 1.806 15 c CB -0.806 41.851 42.510 0.245 0.000 2.329 15 c HN 0.661 nan 8.230 nan 0.000 0.524 16 Y N 1.550 121.921 120.300 0.117 0.000 2.328 16 Y HA 0.552 5.101 4.550 -0.000 0.000 0.333 16 Y C 0.440 176.373 175.900 0.054 0.000 0.958 16 Y CA -0.336 57.816 58.100 0.088 0.000 1.167 16 Y CB 0.966 39.467 38.460 0.067 0.000 1.151 16 Y HN 0.792 nan 8.280 nan 0.000 0.470 17 A N 4.152 127.045 122.820 0.122 0.000 2.276 17 A HA 0.641 4.960 4.320 -0.000 0.000 0.316 17 A C -1.026 176.633 177.584 0.124 0.000 1.229 17 A CA -0.270 51.749 52.037 -0.030 0.000 0.851 17 A CB 0.341 19.109 19.000 -0.387 0.000 1.165 17 A HN 0.768 nan 8.150 nan 0.000 0.513 18 F N 2.052 121.986 119.950 -0.027 0.000 2.929 18 F HA 0.296 4.823 4.527 -0.000 0.000 0.150 18 F C 0.711 176.504 175.800 -0.011 0.000 1.482 18 F CA -0.049 57.952 58.000 0.001 0.000 0.962 18 F CB 0.392 39.401 39.000 0.016 0.000 2.000 18 F HN 0.573 nan 8.300 nan 0.000 0.408 19 N N 1.087 119.806 118.700 0.033 0.000 2.819 19 N HA 0.233 4.973 4.740 -0.000 0.000 0.284 19 N C 0.622 176.132 175.510 -0.000 0.000 1.196 19 N CA 0.453 53.459 53.050 -0.073 0.000 1.114 19 N CB -0.118 38.374 38.487 0.009 0.000 1.437 19 N HN 0.888 nan 8.380 nan 0.000 0.518 20 G N -0.369 108.405 108.800 -0.043 0.000 2.196 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 20 G C 0.344 175.230 174.900 -0.024 0.000 0.975 20 G CA 0.947 46.028 45.100 -0.032 0.000 0.648 20 G HN 0.817 nan 8.290 nan 0.000 0.538 21 T N -0.859 113.704 114.554 0.015 0.000 2.849 21 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 21 T C -0.155 174.551 174.700 0.010 0.000 1.004 21 T CA 0.494 62.619 62.100 0.040 0.000 1.021 21 T CB 1.323 70.252 68.868 0.102 0.000 1.013 21 T HN 0.449 nan 8.240 nan 0.000 0.527 22 Q N 1.633 121.452 119.800 0.033 0.000 2.296 22 Q HA 0.387 4.726 4.340 -0.000 0.000 0.254 22 Q C -1.252 174.815 176.000 0.111 0.000 0.936 22 Q CA -0.546 55.284 55.803 0.046 0.000 0.834 22 Q CB 1.126 29.868 28.738 0.006 0.000 1.340 22 Q HN 0.646 nan 8.270 nan 0.000 0.428 23 R N 3.914 124.513 120.500 0.165 0.000 2.562 23 R HA 0.581 4.921 4.340 -0.000 0.000 0.298 23 R C -1.679 174.799 176.300 0.296 0.000 0.961 23 R CA -0.447 55.753 56.100 0.167 0.000 0.881 23 R CB 0.914 31.245 30.300 0.052 0.000 1.159 23 R HN 0.568 nan 8.270 nan 0.000 0.450 24 F N 4.578 124.609 119.950 0.134 0.000 2.480 24 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 24 F C -1.658 174.260 175.800 0.196 0.000 1.091 24 F CA -1.069 57.047 58.000 0.192 0.000 0.972 24 F CB 1.392 40.492 39.000 0.165 0.000 1.150 24 F HN 0.458 nan 8.300 nan 0.000 0.467 25 L N 5.028 125.781 121.223 -0.783 0.000 2.482 25 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 25 L C -1.297 175.128 176.870 -0.742 0.000 0.967 25 L CA -0.231 54.265 54.840 -0.574 0.000 0.851 25 L CB 1.754 43.702 42.059 -0.185 0.000 1.242 25 L HN 0.710 nan 8.230 nan 0.000 0.404 26 E N 5.248 125.115 120.200 -0.554 0.000 2.145 26 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 26 E C -1.103 175.462 176.600 -0.058 0.000 0.883 26 E CA -0.681 55.561 56.400 -0.263 0.000 0.748 26 E CB 0.881 30.566 29.700 -0.026 0.000 1.140 26 E HN 0.527 nan 8.360 nan 0.000 0.417 27 R N 2.952 123.343 120.500 -0.182 0.000 2.803 27 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 27 R C -1.198 174.868 176.300 -0.391 0.000 0.978 27 R CA -0.898 55.117 56.100 -0.142 0.000 0.939 27 R CB 1.202 31.438 30.300 -0.106 0.000 1.179 27 R HN 0.316 nan 8.270 nan 0.000 0.472 28 Y N 1.009 121.161 120.300 -0.246 0.000 2.346 28 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 28 Y C -0.668 174.729 175.900 -0.838 0.000 0.985 28 Y CA -0.894 56.917 58.100 -0.482 0.000 1.112 28 Y CB 1.958 40.172 38.460 -0.411 0.000 1.170 28 Y HN 0.416 nan 8.280 nan 0.000 0.447 29 I N 3.689 123.997 120.570 -0.436 0.000 2.433 29 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 29 I C -1.095 174.965 176.117 -0.096 0.000 1.001 29 I CA -0.938 60.240 61.300 -0.204 0.000 1.119 29 I CB 1.338 39.270 38.000 -0.113 0.000 1.289 29 I HN 0.495 nan 8.210 nan 0.000 0.438 30 Y N 6.347 126.739 120.300 0.153 0.000 2.342 30 Y HA 0.372 4.922 4.550 -0.000 0.000 0.338 30 Y C 0.354 176.305 175.900 0.086 0.000 0.965 30 Y CA -0.635 57.520 58.100 0.092 0.000 1.159 30 Y CB 0.620 39.129 38.460 0.082 0.000 1.157 30 Y HN 0.647 nan 8.280 nan 0.000 0.486 31 N N 5.766 124.305 118.700 -0.270 0.000 2.705 31 N HA -0.275 4.465 4.740 -0.000 0.000 0.255 31 N C 0.326 175.821 175.510 -0.026 0.000 1.008 31 N CA 1.330 54.245 53.050 -0.225 0.000 0.742 31 N CB -0.560 37.703 38.487 -0.373 0.000 0.906 31 N HN 0.905 nan 8.380 nan 0.000 0.541 32 R N -2.051 118.447 120.500 -0.004 0.000 3.590 32 R HA -0.211 4.129 4.340 -0.000 0.000 0.463 32 R C -0.089 176.248 176.300 0.061 0.000 0.657 32 R CA 1.517 57.630 56.100 0.021 0.000 1.512 32 R CB -1.043 29.267 30.300 0.018 0.000 2.154 32 R HN 0.676 nan 8.270 nan 0.000 0.409 33 E N 2.091 122.366 120.200 0.125 0.000 2.014 33 E HA 0.111 4.461 4.350 -0.000 0.000 0.275 33 E C -0.523 176.196 176.600 0.199 0.000 0.997 33 E CA -0.045 56.453 56.400 0.163 0.000 0.804 33 E CB 0.666 30.492 29.700 0.211 0.000 1.090 33 E HN 0.120 nan 8.360 nan 0.000 0.401 34 E N 4.752 125.007 120.200 0.093 0.000 2.328 34 E HA -0.032 4.318 4.350 -0.000 0.000 0.265 34 E C 0.049 176.694 176.600 0.074 0.000 1.057 34 E CA -0.057 56.346 56.400 0.005 0.000 0.916 34 E CB 0.297 29.980 29.700 -0.027 0.000 0.993 34 E HN 0.566 nan 8.360 nan 0.000 0.446 35 F N 3.583 123.571 119.950 0.063 0.000 2.453 35 F HA 0.307 4.834 4.527 -0.000 0.000 0.284 35 F C 0.280 176.138 175.800 0.096 0.000 1.065 35 F CA -0.390 57.644 58.000 0.057 0.000 1.411 35 F CB 0.095 39.106 39.000 0.018 0.000 1.131 35 F HN 0.241 nan 8.300 nan 0.000 0.582 36 V N 0.597 120.382 119.914 -0.215 0.000 3.164 36 V HA 0.742 4.862 4.120 -0.000 0.000 0.313 36 V C -1.257 174.937 176.094 0.166 0.000 1.188 36 V CA -0.942 61.425 62.300 0.112 0.000 1.058 36 V CB 2.267 34.248 31.823 0.263 0.000 1.110 36 V HN 0.460 nan 8.190 nan 0.000 0.453 37 R N 1.710 122.450 120.500 0.400 0.000 2.858 37 R HA 0.264 4.604 4.340 -0.000 0.000 0.252 37 R C -2.736 173.779 176.300 0.358 0.000 1.063 37 R CA -0.505 55.780 56.100 0.309 0.000 0.955 37 R CB 1.188 31.548 30.300 0.099 0.000 1.259 37 R HN 0.658 nan 8.270 nan 0.000 0.477 38 F N 3.275 123.229 119.950 0.005 0.000 2.493 38 F HA 0.435 4.961 4.527 -0.000 0.000 0.329 38 F C -1.064 174.567 175.800 -0.282 0.000 1.126 38 F CA -0.490 57.311 58.000 -0.333 0.000 0.937 38 F CB 1.603 40.216 39.000 -0.645 0.000 1.146 38 F HN 0.469 nan 8.300 nan 0.000 0.442 39 D N 3.248 123.104 120.400 -0.906 0.000 2.481 39 D HA 0.155 4.795 4.640 -0.000 0.000 0.246 39 D C 0.913 176.736 176.300 -0.794 0.000 1.109 39 D CA 0.090 53.724 54.000 -0.610 0.000 0.845 39 D CB 2.033 42.596 40.800 -0.393 0.000 1.160 39 D HN 0.594 nan 8.370 nan 0.000 0.534 40 S N 3.270 118.816 115.700 -0.256 0.000 2.389 40 S HA -0.297 4.173 4.470 -0.000 0.000 0.231 40 S C 1.144 175.668 174.600 -0.126 0.000 1.052 40 S CA 1.627 59.836 58.200 0.015 0.000 1.053 40 S CB -0.227 63.108 63.200 0.224 0.000 0.886 40 S HN 0.482 nan 8.310 nan 0.000 0.456 41 D N 0.730 121.036 120.400 -0.156 0.000 2.263 41 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 41 D C 1.900 178.100 176.300 -0.166 0.000 0.971 41 D CA 0.979 54.897 54.000 -0.136 0.000 0.867 41 D CB -0.269 40.450 40.800 -0.136 0.000 0.929 41 D HN 0.445 nan 8.370 nan 0.000 0.492 42 V N -0.980 118.774 119.914 -0.266 0.000 2.599 42 V HA 0.184 4.304 4.120 -0.000 0.000 0.245 42 V C 2.080 178.032 176.094 -0.237 0.000 1.046 42 V CA 1.229 63.379 62.300 -0.249 0.000 1.065 42 V CB -0.215 31.427 31.823 -0.301 0.000 0.703 42 V HN 0.368 nan 8.190 nan 0.000 0.464 43 G N 0.933 109.521 108.800 -0.352 0.000 2.241 43 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.244 43 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.244 43 G C 0.178 175.014 174.900 -0.108 0.000 0.998 43 G CA 0.518 45.523 45.100 -0.158 0.000 0.621 43 G HN 0.701 nan 8.290 nan 0.000 0.519 44 E N -1.042 118.969 120.200 -0.315 0.000 2.442 44 E HA 0.736 5.086 4.350 -0.000 0.000 0.271 44 E C -0.892 175.567 176.600 -0.235 0.000 1.002 44 E CA -1.434 54.930 56.400 -0.061 0.000 0.864 44 E CB 0.643 30.424 29.700 0.136 0.000 1.573 44 E HN 0.096 nan 8.360 nan 0.000 0.456 45 F N 0.355 120.456 119.950 0.252 0.000 2.371 45 F HA 0.514 5.041 4.527 -0.000 0.000 0.329 45 F C 0.614 176.503 175.800 0.148 0.000 1.107 45 F CA -0.504 57.660 58.000 0.272 0.000 1.137 45 F CB 0.977 40.253 39.000 0.460 0.000 1.214 45 F HN 0.078 nan 8.300 nan 0.000 0.536 46 R N 1.036 121.728 120.500 0.319 0.000 2.686 46 R HA 0.537 4.877 4.340 -0.000 0.000 0.283 46 R C -1.145 175.272 176.300 0.195 0.000 0.978 46 R CA -1.278 54.934 56.100 0.188 0.000 0.897 46 R CB 1.771 32.120 30.300 0.081 0.000 1.192 46 R HN 0.660 nan 8.270 nan 0.000 0.457 47 A N 3.022 125.931 122.820 0.148 0.000 2.671 47 A HA 0.262 4.582 4.320 -0.000 0.000 0.306 47 A C 1.256 178.906 177.584 0.111 0.000 1.473 47 A CA -0.455 51.664 52.037 0.136 0.000 1.155 47 A CB -0.289 18.770 19.000 0.098 0.000 1.123 47 A HN 0.517 nan 8.150 nan 0.000 0.545 48 V N 1.971 121.955 119.914 0.116 0.000 2.392 48 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 48 V C 1.183 177.332 176.094 0.091 0.000 1.059 48 V CA 2.155 64.506 62.300 0.086 0.000 1.051 48 V CB -1.284 30.581 31.823 0.069 0.000 0.658 48 V HN 0.755 nan 8.190 nan 0.000 0.455 49 T N -1.552 113.080 114.554 0.129 0.000 2.906 49 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 49 T C 0.507 175.255 174.700 0.080 0.000 1.061 49 T CA -0.650 61.509 62.100 0.098 0.000 1.000 49 T CB 2.205 71.136 68.868 0.105 0.000 1.103 49 T HN 0.016 nan 8.240 nan 0.000 0.486 50 E N 0.787 121.008 120.200 0.035 0.000 2.253 50 E HA -0.150 4.200 4.350 -0.000 0.000 0.202 50 E C 1.824 178.407 176.600 -0.029 0.000 1.014 50 E CA 0.804 57.207 56.400 0.004 0.000 0.823 50 E CB -0.279 29.414 29.700 -0.011 0.000 0.736 50 E HN 0.566 nan 8.360 nan 0.000 0.478 51 L N -0.222 120.976 121.223 -0.042 0.000 2.187 51 L HA -0.122 4.217 4.340 -0.000 0.000 0.213 51 L C 1.689 178.438 176.870 -0.201 0.000 1.100 51 L CA 1.528 56.273 54.840 -0.158 0.000 0.765 51 L CB -0.092 41.849 42.059 -0.197 0.000 0.904 51 L HN 0.136 nan 8.230 nan 0.000 0.437 52 G N -1.952 106.866 108.800 0.029 0.000 3.707 52 G HA2 0.007 3.967 3.960 -0.000 0.000 0.286 52 G HA3 0.007 3.967 3.960 -0.000 0.000 0.286 52 G C 1.139 176.057 174.900 0.030 0.000 1.112 52 G CA -0.353 44.842 45.100 0.159 0.000 0.861 52 G HN 0.092 nan 8.290 nan 0.000 0.534 53 R N 1.419 121.901 120.500 -0.029 0.000 2.066 53 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 53 R C -0.259 175.985 176.300 -0.093 0.000 1.131 53 R CA 1.054 57.132 56.100 -0.037 0.000 0.955 53 R CB -1.009 29.273 30.300 -0.030 0.000 0.851 53 R HN 0.250 nan 8.270 nan 0.000 0.432 54 P HA -0.103 nan 4.420 nan 0.000 0.219 54 P C 0.328 177.454 177.300 -0.291 0.000 1.146 54 P CA 1.359 64.357 63.100 -0.170 0.000 0.808 54 P CB 0.018 31.609 31.700 -0.182 0.000 0.779 55 D N -0.953 119.169 120.400 -0.463 0.000 2.137 55 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 55 D C 1.937 177.733 176.300 -0.839 0.000 0.970 55 D CA 0.846 54.218 54.000 -1.047 0.000 0.837 55 D CB -0.294 39.680 40.800 -1.376 0.000 0.981 55 D HN 0.298 nan 8.370 nan 0.000 0.475 56 E N 1.083 121.090 120.200 -0.322 0.000 2.038 56 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 56 E C 1.752 178.379 176.600 0.045 0.000 1.000 56 E CA 1.102 57.495 56.400 -0.013 0.000 0.803 56 E CB 0.132 29.883 29.700 0.084 0.000 0.750 56 E HN 0.240 nan 8.360 nan 0.000 0.448 57 E N -0.556 119.644 120.200 -0.001 0.000 2.058 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 57 E C 1.905 178.538 176.600 0.055 0.000 0.997 57 E CA 1.486 57.904 56.400 0.030 0.000 0.801 57 E CB -0.255 29.446 29.700 0.001 0.000 0.746 57 E HN 0.387 nan 8.360 nan 0.000 0.450 58 Y N -0.197 120.031 120.300 -0.120 0.000 2.089 58 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 58 Y C 1.984 177.931 175.900 0.078 0.000 1.139 58 Y CA 1.417 59.471 58.100 -0.076 0.000 1.123 58 Y CB -0.069 38.272 38.460 -0.199 0.000 0.980 58 Y HN 0.124 nan 8.280 nan 0.000 0.493 59 W N 0.955 122.383 121.300 0.212 0.000 2.338 59 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 59 W C 2.024 178.642 176.519 0.164 0.000 1.212 59 W CA 1.156 58.553 57.345 0.086 0.000 1.264 59 W CB -1.301 27.925 29.460 -0.391 0.000 1.142 59 W HN 0.247 nan 8.180 nan 0.000 0.512 60 N N -0.052 118.893 118.700 0.409 0.000 2.459 60 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 60 N C 1.355 176.991 175.510 0.211 0.000 1.046 60 N CA 1.399 54.659 53.050 0.349 0.000 0.904 60 N CB -0.396 38.283 38.487 0.320 0.000 0.964 60 N HN 0.093 nan 8.380 nan 0.000 0.444 61 S N -0.642 115.144 115.700 0.143 0.000 2.622 61 S HA 0.215 4.685 4.470 -0.000 0.000 0.236 61 S C 0.353 174.981 174.600 0.046 0.000 0.956 61 S CA -0.386 57.850 58.200 0.060 0.000 0.971 61 S CB 0.317 63.510 63.200 -0.012 0.000 0.782 61 S HN -0.033 nan 8.310 nan 0.000 0.468 62 Q N 2.556 122.430 119.800 0.124 0.000 2.523 62 Q HA 0.318 4.658 4.340 -0.000 0.000 0.251 62 Q C 1.062 177.141 176.000 0.133 0.000 1.033 62 Q CA -0.541 55.338 55.803 0.126 0.000 0.746 62 Q CB 1.118 29.985 28.738 0.216 0.000 1.189 62 Q HN 0.280 nan 8.270 nan 0.000 0.508 63 K N 2.325 122.780 120.400 0.092 0.000 2.063 63 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 63 K C 0.597 177.242 176.600 0.075 0.000 1.048 63 K CA 2.072 58.409 56.287 0.083 0.000 0.928 63 K CB -0.196 32.339 32.500 0.058 0.000 0.713 63 K HN 0.651 nan 8.250 nan 0.000 0.442 64 D N 1.007 121.445 120.400 0.063 0.000 2.144 64 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 64 D C 2.086 178.410 176.300 0.040 0.000 0.984 64 D CA 0.764 54.791 54.000 0.044 0.000 0.834 64 D CB -0.332 40.490 40.800 0.036 0.000 0.955 64 D HN 0.222 nan 8.370 nan 0.000 0.465 65 I N 0.394 121.004 120.570 0.067 0.000 2.163 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 65 I C 2.491 178.641 176.117 0.056 0.000 1.081 65 I CA 0.572 61.901 61.300 0.048 0.000 1.353 65 I CB -0.531 37.514 38.000 0.075 0.000 1.054 65 I HN -0.051 nan 8.210 nan 0.000 0.407 66 L N 0.607 121.911 121.223 0.136 0.000 1.990 66 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 66 L C 2.613 179.520 176.870 0.062 0.000 1.072 66 L CA 2.290 57.220 54.840 0.151 0.000 0.755 66 L CB -1.118 41.062 42.059 0.202 0.000 0.889 66 L HN 0.521 nan 8.230 nan 0.000 0.432 67 E N -1.078 119.153 120.200 0.052 0.000 2.204 67 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 67 E C 1.941 178.533 176.600 -0.013 0.000 0.990 67 E CA 1.474 57.891 56.400 0.029 0.000 0.821 67 E CB -0.402 29.314 29.700 0.027 0.000 0.750 67 E HN 0.641 nan 8.360 nan 0.000 0.477 68 E N 0.192 120.366 120.200 -0.042 0.000 2.318 68 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 68 E C 1.623 178.131 176.600 -0.154 0.000 0.998 68 E CA 0.189 56.537 56.400 -0.088 0.000 0.859 68 E CB 0.301 29.950 29.700 -0.085 0.000 0.812 68 E HN 0.259 nan 8.360 nan 0.000 0.492 69 E N 0.775 120.848 120.200 -0.212 0.000 2.046 69 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 69 E C 2.084 178.552 176.600 -0.221 0.000 0.982 69 E CA 0.721 56.867 56.400 -0.423 0.000 0.800 69 E CB -0.142 28.928 29.700 -1.050 0.000 0.756 69 E HN 0.219 nan 8.360 nan 0.000 0.449 70 R N 0.760 121.228 120.500 -0.053 0.000 2.127 70 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 70 R C 2.251 178.574 176.300 0.039 0.000 1.134 70 R CA 1.172 57.335 56.100 0.105 0.000 0.975 70 R CB -0.304 30.070 30.300 0.122 0.000 0.865 70 R HN 0.088 nan 8.270 nan 0.000 0.447 71 A N 0.630 123.431 122.820 -0.031 0.000 2.015 71 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 71 A C 2.286 179.820 177.584 -0.083 0.000 1.163 71 A CA 0.958 52.967 52.037 -0.046 0.000 0.646 71 A CB -0.300 18.662 19.000 -0.062 0.000 0.806 71 A HN 0.099 nan 8.150 nan 0.000 0.448 72 V N 0.603 120.415 119.914 -0.170 0.000 2.282 72 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 72 V C -0.126 175.850 176.094 -0.195 0.000 1.057 72 V CA 2.555 64.661 62.300 -0.322 0.000 1.032 72 V CB -1.693 29.640 31.823 -0.816 0.000 0.645 72 V HN 0.347 nan 8.190 nan 0.000 0.447 73 P HA -0.187 nan 4.420 nan 0.000 0.219 73 P C 0.992 178.302 177.300 0.017 0.000 1.149 73 P CA 1.855 64.977 63.100 0.038 0.000 0.835 73 P CB -0.023 31.731 31.700 0.091 0.000 0.778 74 D N -3.261 117.137 120.400 -0.003 0.000 2.470 74 D HA 0.107 4.746 4.640 -0.000 0.000 0.238 74 D C 1.891 178.203 176.300 0.019 0.000 1.054 74 D CA 0.150 54.158 54.000 0.014 0.000 0.896 74 D CB 0.342 41.150 40.800 0.013 0.000 1.118 74 D HN 0.114 nan 8.370 nan 0.000 0.497 75 R N 0.447 120.940 120.500 -0.013 0.000 2.027 75 R HA 0.155 4.495 4.340 -0.000 0.000 0.191 75 R C 2.255 178.575 176.300 0.032 0.000 1.221 75 R CA 0.147 56.248 56.100 0.001 0.000 1.133 75 R CB -0.423 29.841 30.300 -0.060 0.000 0.770 75 R HN 0.007 nan 8.270 nan 0.000 0.515 76 M N 0.613 120.190 119.600 -0.038 0.000 2.065 76 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 76 M C 2.476 178.822 176.300 0.076 0.000 1.069 76 M CA 1.764 57.069 55.300 0.008 0.000 1.110 76 M CB -0.286 32.248 32.600 -0.110 0.000 1.328 76 M HN 0.433 nan 8.290 nan 0.000 0.405 77 c N -0.571 118.041 118.600 0.020 0.000 2.413 77 c HA -0.187 4.383 4.570 -0.000 0.000 0.276 77 c C 2.784 176.967 174.090 0.155 0.000 1.236 77 c CA 1.357 57.745 56.329 0.100 0.000 1.735 77 c CB -1.298 41.264 42.510 0.086 0.000 2.031 77 c HN 0.592 nan 8.230 nan 0.000 0.474 78 R N 0.046 120.615 120.500 0.116 0.000 2.080 78 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 78 R C 2.202 178.595 176.300 0.154 0.000 1.137 78 R CA 2.242 58.416 56.100 0.123 0.000 0.943 78 R CB -0.715 29.632 30.300 0.079 0.000 0.846 78 R HN 0.738 nan 8.270 nan 0.000 0.431 79 H N 0.064 119.154 119.070 0.033 0.000 2.319 79 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 79 H C 1.587 176.918 175.328 0.006 0.000 1.097 79 H CA 2.469 58.488 56.048 -0.048 0.000 1.285 79 H CB -0.011 29.636 29.762 -0.192 0.000 1.368 79 H HN 0.308 nan 8.280 nan 0.000 0.495 80 N N -0.739 118.125 118.700 0.273 0.000 2.173 80 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 80 N C 1.649 177.338 175.510 0.298 0.000 1.025 80 N CA 1.184 54.465 53.050 0.385 0.000 0.852 80 N CB -0.828 37.924 38.487 0.441 0.000 0.998 80 N HN 0.410 nan 8.380 nan 0.000 0.427 81 Y N 2.022 122.404 120.300 0.138 0.000 2.114 81 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 81 Y C 2.126 178.054 175.900 0.047 0.000 1.165 81 Y CA 1.855 60.014 58.100 0.098 0.000 1.148 81 Y CB 0.021 38.529 38.460 0.079 0.000 0.972 81 Y HN 0.167 nan 8.280 nan 0.000 0.504 82 E N -0.430 119.843 120.200 0.122 0.000 2.072 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 82 E C 2.193 178.711 176.600 -0.137 0.000 0.985 82 E CA 0.925 57.315 56.400 -0.016 0.000 0.801 82 E CB -0.294 29.395 29.700 -0.017 0.000 0.750 82 E HN 0.397 nan 8.360 nan 0.000 0.452 83 L N 0.841 121.937 121.223 -0.212 0.000 2.017 83 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 83 L C 2.215 178.959 176.870 -0.209 0.000 1.073 83 L CA 2.163 56.815 54.840 -0.312 0.000 0.745 83 L CB -1.226 40.516 42.059 -0.529 0.000 0.894 83 L HN 0.139 nan 8.230 nan 0.000 0.432 84 G N -1.017 107.756 108.800 -0.045 0.000 2.443 84 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 84 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 84 G C 1.534 176.412 174.900 -0.035 0.000 1.131 84 G CA 0.710 45.863 45.100 0.087 0.000 0.775 84 G HN 0.572 nan 8.290 nan 0.000 0.547 85 G N 2.107 110.831 108.800 -0.127 0.000 2.843 85 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.232 85 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.232 85 G C 0.112 174.964 174.900 -0.081 0.000 1.186 85 G CA 1.617 46.628 45.100 -0.148 0.000 0.766 85 G HN 0.446 nan 8.290 nan 0.000 0.647 86 P HA -0.055 nan 4.420 nan 0.000 0.216 86 P C 2.057 179.331 177.300 -0.044 0.000 1.150 86 P CA 1.603 64.671 63.100 -0.052 0.000 0.837 86 P CB -0.017 31.645 31.700 -0.062 0.000 0.786 87 M N -2.022 117.544 119.600 -0.056 0.000 2.501 87 M HA 0.061 4.541 4.480 -0.000 0.000 0.261 87 M C 1.707 177.963 176.300 -0.073 0.000 1.129 87 M CA 1.423 56.673 55.300 -0.084 0.000 1.126 87 M CB -1.203 31.326 32.600 -0.117 0.000 1.359 87 M HN 0.095 nan 8.290 nan 0.000 0.471 88 T N -1.925 112.628 114.554 -0.003 0.000 3.082 88 T HA 0.118 4.467 4.350 -0.000 0.000 0.235 88 T C 1.759 176.552 174.700 0.154 0.000 0.991 88 T CA 0.117 62.278 62.100 0.101 0.000 1.220 88 T CB -0.408 68.536 68.868 0.127 0.000 0.909 88 T HN 0.123 nan 8.240 nan 0.000 0.424 89 L N 0.823 122.076 121.223 0.050 0.000 2.156 89 L HA 0.238 4.578 4.340 -0.000 0.000 0.208 89 L C 2.123 179.035 176.870 0.070 0.000 1.095 89 L CA 1.332 56.199 54.840 0.045 0.000 0.770 89 L CB -0.373 41.637 42.059 -0.080 0.000 0.914 89 L HN 0.208 nan 8.230 nan 0.000 0.439 90 Q N -0.779 119.047 119.800 0.043 0.000 2.246 90 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 90 Q C 0.216 176.261 176.000 0.074 0.000 0.883 90 Q CA 0.048 55.875 55.803 0.040 0.000 0.952 90 Q CB -0.015 28.725 28.738 0.004 0.000 1.078 90 Q HN 0.168 nan 8.270 nan 0.000 0.493 91 R N 1.451 122.031 120.500 0.134 0.000 2.449 91 R HA 0.115 4.455 4.340 -0.000 0.000 0.296 91 R C -0.694 175.761 176.300 0.258 0.000 1.047 91 R CA 0.264 56.462 56.100 0.164 0.000 1.018 91 R CB 0.425 30.813 30.300 0.147 0.000 0.962 91 R HN -0.116 nan 8.270 nan 0.000 0.428 92 R N 3.753 124.368 120.500 0.192 0.000 2.514 92 R HA 0.350 4.690 4.340 -0.000 0.000 0.296 92 R C -1.532 174.905 176.300 0.228 0.000 1.012 92 R CA -0.827 55.394 56.100 0.201 0.000 0.897 92 R CB 2.062 32.421 30.300 0.099 0.000 1.184 92 R HN 0.328 nan 8.270 nan 0.000 0.440 93 V N 3.776 123.897 119.914 0.345 0.000 2.443 93 V HA 0.225 4.345 4.120 -0.000 0.000 0.293 93 V C 0.127 176.423 176.094 0.337 0.000 1.021 93 V CA -1.049 61.433 62.300 0.303 0.000 0.848 93 V CB 1.986 33.994 31.823 0.308 0.000 0.998 93 V HN 0.504 nan 8.190 nan 0.000 0.424 94 Q N 6.170 126.108 119.800 0.231 0.000 2.262 94 Q HA 0.120 4.460 4.340 -0.000 0.000 0.298 94 Q C -2.225 173.884 176.000 0.183 0.000 1.083 94 Q CA -0.818 55.100 55.803 0.191 0.000 0.962 94 Q CB 0.653 29.464 28.738 0.121 0.000 1.104 94 Q HN 0.458 nan 8.270 nan 0.000 0.376 95 P HA 0.144 nan 4.420 nan 0.000 0.278 95 P C -0.533 176.828 177.300 0.103 0.000 1.238 95 P CA -0.316 62.881 63.100 0.161 0.000 0.794 95 P CB 0.852 32.539 31.700 -0.022 0.000 0.955 96 R N 1.615 122.186 120.500 0.118 0.000 2.349 96 R HA 0.463 4.803 4.340 -0.000 0.000 0.299 96 R C 0.057 176.397 176.300 0.067 0.000 1.027 96 R CA -0.907 55.236 56.100 0.072 0.000 0.958 96 R CB 0.733 31.066 30.300 0.055 0.000 1.047 96 R HN 0.375 nan 8.270 nan 0.000 0.468 97 V N -0.205 119.734 119.914 0.041 0.000 2.667 97 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 97 V C -0.114 176.008 176.094 0.047 0.000 1.048 97 V CA -0.914 61.407 62.300 0.036 0.000 0.928 97 V CB 2.005 33.827 31.823 -0.002 0.000 1.004 97 V HN 0.828 nan 8.190 nan 0.000 0.444 98 N N 1.867 120.607 118.700 0.067 0.000 2.452 98 N HA 0.443 5.183 4.740 -0.000 0.000 0.277 98 N C -2.058 173.507 175.510 0.092 0.000 1.078 98 N CA -0.189 52.904 53.050 0.071 0.000 0.947 98 N CB 2.437 40.947 38.487 0.039 0.000 1.655 98 N HN 0.663 nan 8.380 nan 0.000 0.490 99 V N 1.884 121.841 119.914 0.072 0.000 2.444 99 V HA 0.621 4.741 4.120 -0.000 0.000 0.294 99 V C -0.245 175.744 176.094 -0.174 0.000 1.022 99 V CA -0.474 61.850 62.300 0.041 0.000 0.850 99 V CB 1.350 33.263 31.823 0.150 0.000 0.992 99 V HN 0.673 nan 8.190 nan 0.000 0.426 100 S N 6.161 121.719 115.700 -0.237 0.000 2.541 100 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 100 S C -2.468 171.881 174.600 -0.419 0.000 1.112 100 S CA -0.894 57.088 58.200 -0.363 0.000 0.925 100 S CB 2.846 65.954 63.200 -0.153 0.000 1.067 100 S HN 0.607 nan 8.310 nan 0.000 0.479 101 P HA 0.255 nan 4.420 nan 0.000 0.321 101 P C -0.488 176.702 177.300 -0.183 0.000 1.338 101 P CA -0.105 62.794 63.100 -0.334 0.000 0.764 101 P CB 0.289 31.843 31.700 -0.243 0.000 1.641 102 S N -2.231 113.391 115.700 -0.131 0.000 4.497 102 S HA 0.036 4.506 4.470 -0.000 0.000 0.084 102 S C -0.044 174.487 174.600 -0.115 0.000 0.845 102 S CA -0.049 58.100 58.200 -0.084 0.000 0.865 102 S CB -1.603 61.559 63.200 -0.062 0.000 0.636 102 S HN 0.644 nan 8.310 nan 0.000 0.773 103 K N 2.750 123.087 120.400 -0.105 0.000 2.830 103 K HA 0.516 4.836 4.320 -0.000 0.000 0.250 103 K C 0.646 177.164 176.600 -0.136 0.000 1.395 103 K CA -0.668 55.516 56.287 -0.172 0.000 0.886 103 K CB -0.266 32.155 32.500 -0.133 0.000 1.889 103 K HN 0.264 nan 8.250 nan 0.000 0.368 104 K N 0.850 121.212 120.400 -0.064 0.000 2.170 104 K HA 0.283 4.603 4.320 -0.000 0.000 0.241 104 K C 0.433 177.040 176.600 0.010 0.000 1.071 104 K CA 0.996 57.266 56.287 -0.029 0.000 0.822 104 K CB -0.308 32.183 32.500 -0.014 0.000 1.097 104 K HN 0.642 nan 8.250 nan 0.000 0.522 111 N N 1.308 119.746 118.700 -0.436 0.000 2.929 111 N HA 0.298 5.037 4.740 -0.000 0.000 0.245 111 N C -1.900 173.441 175.510 -0.282 0.000 1.081 111 N CA -0.372 52.416 53.050 -0.436 0.000 1.048 111 N CB 1.871 40.209 38.487 -0.248 0.000 1.629 111 N HN 0.390 nan 8.380 nan 0.000 0.598 112 L N 1.897 122.957 121.223 -0.273 0.000 2.323 112 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 112 L C -0.715 176.013 176.870 -0.237 0.000 1.012 112 L CA -0.795 53.933 54.840 -0.186 0.000 0.820 112 L CB 1.623 43.642 42.059 -0.066 0.000 1.334 112 L HN 0.492 nan 8.230 nan 0.000 0.427 113 L N 2.503 123.570 121.223 -0.260 0.000 2.492 113 L HA 0.481 4.821 4.340 -0.000 0.000 0.258 113 L C -0.882 175.925 176.870 -0.105 0.000 1.028 113 L CA -0.488 54.174 54.840 -0.296 0.000 0.900 113 L CB 1.405 43.163 42.059 -0.503 0.000 1.191 113 L HN 0.301 nan 8.230 nan 0.000 0.459 114 V N 0.959 120.857 119.914 -0.026 0.000 2.479 114 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 114 V C 0.632 176.853 176.094 0.211 0.000 1.031 114 V CA -0.546 61.810 62.300 0.094 0.000 1.038 114 V CB 0.732 32.578 31.823 0.039 0.000 0.981 114 V HN 0.882 nan 8.190 nan 0.000 0.478 115 c N 7.056 125.856 118.600 0.332 0.000 2.200 115 c HA 0.330 4.900 4.570 -0.000 0.000 0.328 115 c C 0.279 174.435 174.090 0.109 0.000 1.148 115 c CA -0.514 55.933 56.329 0.197 0.000 1.624 115 c CB -1.430 41.061 42.510 -0.031 0.000 2.167 115 c HN 1.001 nan 8.230 nan 0.000 0.484 116 H N 4.729 123.827 119.070 0.047 0.000 2.761 116 H HA 0.406 4.962 4.556 -0.000 0.000 0.284 116 H C -0.769 174.589 175.328 0.050 0.000 1.105 116 H CA 0.153 56.230 56.048 0.049 0.000 1.352 116 H CB 0.934 30.721 29.762 0.042 0.000 1.423 116 H HN 0.544 nan 8.280 nan 0.000 0.464 117 V N 6.653 126.760 119.914 0.321 0.000 2.311 117 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 117 V C 0.304 176.669 176.094 0.451 0.000 1.022 117 V CA -0.621 61.836 62.300 0.261 0.000 0.830 117 V CB 1.103 32.961 31.823 0.059 0.000 1.012 117 V HN 0.839 nan 8.190 nan 0.000 0.452 118 T N 0.495 115.260 114.554 0.351 0.000 2.918 118 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 118 T C -0.525 174.338 174.700 0.273 0.000 1.026 118 T CA -0.630 61.635 62.100 0.274 0.000 1.031 118 T CB 1.585 70.516 68.868 0.105 0.000 1.046 118 T HN 0.542 nan 8.240 nan 0.000 0.479 119 D N 0.517 120.982 120.400 0.109 0.000 2.897 119 D HA -0.109 4.531 4.640 -0.000 0.000 0.250 119 D C -0.737 175.689 176.300 0.210 0.000 1.086 119 D CA 0.908 54.961 54.000 0.089 0.000 0.799 119 D CB -1.674 39.187 40.800 0.102 0.000 1.043 119 D HN 0.649 nan 8.370 nan 0.000 0.427 120 F N -1.283 118.758 119.950 0.151 0.000 2.588 120 F HA 0.769 5.296 4.527 -0.000 0.000 0.310 120 F C -1.154 174.880 175.800 0.388 0.000 1.082 120 F CA -1.384 56.713 58.000 0.163 0.000 0.929 120 F CB 1.628 40.539 39.000 -0.149 0.000 1.254 120 F HN -0.089 nan 8.300 nan 0.000 0.455 121 Y N 3.277 123.885 120.300 0.514 0.000 2.433 121 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 121 Y C -2.801 173.411 175.900 0.520 0.000 1.026 121 Y CA -2.225 56.178 58.100 0.506 0.000 1.037 121 Y CB 2.812 41.504 38.460 0.387 0.000 1.245 121 Y HN 0.503 nan 8.280 nan 0.000 0.443 122 P HA 0.177 nan 4.420 nan 0.000 0.279 122 P C 0.305 177.589 177.300 -0.028 0.000 1.282 122 P CA 0.138 62.990 63.100 -0.412 0.000 0.788 122 P CB 0.994 32.519 31.700 -0.292 0.000 1.139 123 G N -0.664 107.834 108.800 -0.503 0.000 2.712 123 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 123 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 123 G C 0.300 175.097 174.900 -0.173 0.000 1.142 123 G CA 0.087 44.813 45.100 -0.623 0.000 0.789 123 G HN 0.461 nan 8.290 nan 0.000 0.535 124 S N 0.330 115.975 115.700 -0.091 0.000 2.429 124 S HA 0.433 4.903 4.470 -0.000 0.000 0.292 124 S C -0.502 174.132 174.600 0.056 0.000 1.183 124 S CA 0.001 58.180 58.200 -0.035 0.000 1.088 124 S CB 0.943 64.117 63.200 -0.044 0.000 1.018 124 S HN 0.294 nan 8.310 nan 0.000 0.511 125 I N 2.673 123.212 120.570 -0.052 0.000 2.802 125 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 125 I C -0.956 175.086 176.117 -0.125 0.000 1.176 125 I CA -0.410 60.803 61.300 -0.146 0.000 1.025 125 I CB 2.210 39.895 38.000 -0.525 0.000 1.243 125 I HN 0.487 nan 8.210 nan 0.000 0.424 126 Q N 4.642 124.374 119.800 -0.113 0.000 2.312 126 Q HA 0.783 5.123 4.340 -0.000 0.000 0.263 126 Q C -1.898 174.026 176.000 -0.126 0.000 0.995 126 Q CA -0.715 55.033 55.803 -0.092 0.000 0.853 126 Q CB 2.109 30.817 28.738 -0.050 0.000 1.300 126 Q HN 0.561 nan 8.270 nan 0.000 0.448 127 V N 4.181 124.019 119.914 -0.128 0.000 2.577 127 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 127 V C -0.712 175.275 176.094 -0.179 0.000 1.042 127 V CA -0.690 61.504 62.300 -0.177 0.000 0.872 127 V CB 2.010 33.712 31.823 -0.201 0.000 0.998 127 V HN 0.771 nan 8.190 nan 0.000 0.423 128 R N 2.626 122.992 120.500 -0.223 0.000 2.673 128 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 128 R C -1.856 174.248 176.300 -0.327 0.000 0.991 128 R CA -0.634 55.332 56.100 -0.223 0.000 0.896 128 R CB 2.693 32.916 30.300 -0.127 0.000 1.201 128 R HN 0.641 nan 8.270 nan 0.000 0.457 129 W N 2.084 123.221 121.300 -0.273 0.000 2.551 129 W HA 0.497 5.156 4.660 -0.000 0.000 0.330 129 W C -0.701 175.526 176.519 -0.488 0.000 1.063 129 W CA -0.419 56.816 57.345 -0.183 0.000 1.222 129 W CB 1.232 30.655 29.460 -0.061 0.000 1.349 129 W HN 0.344 nan 8.180 nan 0.000 0.536 130 F N 3.710 123.917 119.950 0.428 0.000 2.547 130 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 130 F C -0.458 175.422 175.800 0.133 0.000 1.121 130 F CA -0.936 57.190 58.000 0.210 0.000 0.911 130 F CB 1.334 40.410 39.000 0.128 0.000 1.179 130 F HN -0.051 nan 8.300 nan 0.000 0.443 131 L N 5.082 126.378 121.223 0.122 0.000 2.294 131 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 131 L C -0.386 176.426 176.870 -0.097 0.000 1.015 131 L CA -0.371 54.351 54.840 -0.198 0.000 0.831 131 L CB 0.723 42.596 42.059 -0.309 0.000 1.217 131 L HN 0.767 nan 8.230 nan 0.000 0.420 132 N N 4.226 122.858 118.700 -0.112 0.000 2.721 132 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 132 N C 0.885 176.403 175.510 0.013 0.000 1.072 132 N CA 1.148 54.170 53.050 -0.046 0.000 0.710 132 N CB -1.129 37.317 38.487 -0.067 0.000 0.993 132 N HN 1.125 nan 8.380 nan 0.000 0.547 133 G N -1.048 107.792 108.800 0.067 0.000 2.308 133 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.221 133 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.221 133 G C -0.214 174.827 174.900 0.235 0.000 1.032 133 G CA 0.429 45.567 45.100 0.064 0.000 0.623 133 G HN 0.590 nan 8.290 nan 0.000 0.506 134 Q N 1.620 121.550 119.800 0.218 0.000 2.243 134 Q HA 0.380 4.720 4.340 -0.000 0.000 0.252 134 Q C 0.221 176.352 176.000 0.219 0.000 0.909 134 Q CA -0.364 55.571 55.803 0.220 0.000 0.922 134 Q CB 0.587 29.380 28.738 0.091 0.000 1.215 134 Q HN 0.573 nan 8.270 nan 0.000 0.427 135 E N 2.069 122.342 120.200 0.122 0.000 2.458 135 E HA -0.081 4.269 4.350 -0.000 0.000 0.264 135 E C -0.609 175.920 176.600 -0.118 0.000 1.097 135 E CA 0.723 56.989 56.400 -0.224 0.000 0.973 135 E CB 0.534 30.121 29.700 -0.188 0.000 0.963 135 E HN 0.447 nan 8.360 nan 0.000 0.451 136 E N 1.093 121.208 120.200 -0.142 0.000 2.373 136 E HA 0.145 4.495 4.350 -0.000 0.000 0.251 136 E C -0.249 176.343 176.600 -0.014 0.000 0.923 136 E CA -0.117 56.263 56.400 -0.033 0.000 0.798 136 E CB 1.638 31.352 29.700 0.024 0.000 1.303 136 E HN 0.414 nan 8.360 nan 0.000 0.412 137 T N 0.463 115.007 114.554 -0.017 0.000 2.818 137 T HA 0.086 4.436 4.350 -0.000 0.000 0.246 137 T C 0.979 175.680 174.700 0.002 0.000 1.036 137 T CA 0.629 62.725 62.100 -0.006 0.000 1.160 137 T CB 0.108 68.971 68.868 -0.010 0.000 0.869 137 T HN 0.477 nan 8.240 nan 0.000 0.419 138 A N 0.583 123.400 122.820 -0.004 0.000 2.483 138 A HA 0.482 4.802 4.320 -0.000 0.000 0.238 138 A C 1.621 179.196 177.584 -0.014 0.000 1.070 138 A CA 0.374 52.408 52.037 -0.006 0.000 0.770 138 A CB -0.846 18.151 19.000 -0.005 0.000 1.008 138 A HN 1.168 nan 8.150 nan 0.000 0.497 139 G N 0.253 109.044 108.800 -0.015 0.000 2.143 139 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.249 139 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.249 139 G C 0.092 174.970 174.900 -0.037 0.000 0.981 139 G CA 0.205 45.288 45.100 -0.029 0.000 0.665 139 G HN 1.402 nan 8.290 nan 0.000 0.528 140 V N 0.438 120.348 119.914 -0.007 0.000 2.472 140 V HA 0.686 4.806 4.120 -0.000 0.000 0.290 140 V C 0.288 176.406 176.094 0.040 0.000 1.037 140 V CA -0.700 61.618 62.300 0.029 0.000 0.908 140 V CB 1.991 33.871 31.823 0.094 0.000 0.985 140 V HN 0.333 nan 8.190 nan 0.000 0.454 141 V N 3.336 123.282 119.914 0.053 0.000 2.443 141 V HA 0.401 4.520 4.120 -0.000 0.000 0.293 141 V C -0.018 176.109 176.094 0.055 0.000 1.021 141 V CA -0.377 61.948 62.300 0.041 0.000 0.848 141 V CB 1.913 33.749 31.823 0.022 0.000 0.998 141 V HN 0.840 nan 8.190 nan 0.000 0.424 142 S N 3.264 118.989 115.700 0.041 0.000 2.457 142 S HA 0.466 4.936 4.470 -0.000 0.000 0.289 142 S C 0.595 175.207 174.600 0.019 0.000 1.163 142 S CA -0.452 57.768 58.200 0.033 0.000 1.078 142 S CB 1.233 64.447 63.200 0.024 0.000 0.987 142 S HN 0.996 nan 8.310 nan 0.000 0.482 143 T N 2.061 116.623 114.554 0.013 0.000 2.748 143 T HA 0.171 4.520 4.350 -0.000 0.000 0.304 143 T C 0.307 175.017 174.700 0.017 0.000 1.041 143 T CA -0.519 61.585 62.100 0.008 0.000 1.033 143 T CB 0.086 68.951 68.868 -0.005 0.000 0.995 143 T HN 0.551 nan 8.240 nan 0.000 0.536 144 N N -0.602 118.109 118.700 0.018 0.000 2.444 144 N HA 0.311 5.051 4.740 -0.000 0.000 0.255 144 N C -0.457 175.080 175.510 0.045 0.000 1.255 144 N CA -0.747 52.318 53.050 0.026 0.000 0.933 144 N CB 0.260 38.760 38.487 0.022 0.000 1.143 144 N HN 0.610 nan 8.380 nan 0.000 0.453 145 L N 3.386 124.640 121.223 0.053 0.000 2.513 145 L HA 0.201 4.540 4.340 -0.000 0.000 0.272 145 L C -0.615 176.335 176.870 0.133 0.000 1.187 145 L CA 0.417 55.312 54.840 0.093 0.000 0.895 145 L CB -0.226 41.856 42.059 0.038 0.000 1.147 145 L HN 0.356 nan 8.230 nan 0.000 0.483 146 I N 3.335 124.002 120.570 0.162 0.000 2.382 146 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 146 I C -0.154 176.026 176.117 0.106 0.000 1.002 146 I CA -0.922 60.448 61.300 0.116 0.000 1.135 146 I CB 1.213 39.243 38.000 0.050 0.000 1.288 146 I HN 0.677 nan 8.210 nan 0.000 0.448 147 R N 5.493 126.016 120.500 0.038 0.000 2.248 147 R HA 0.228 4.567 4.340 -0.000 0.000 0.328 147 R C 0.388 176.521 176.300 -0.278 0.000 1.067 147 R CA -0.315 55.604 56.100 -0.301 0.000 0.924 147 R CB 0.624 30.782 30.300 -0.237 0.000 1.013 147 R HN 0.681 nan 8.270 nan 0.000 0.454 148 N N 3.182 121.672 118.700 -0.350 0.000 2.309 148 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 148 N C 0.635 176.032 175.510 -0.188 0.000 1.018 148 N CA 1.294 54.218 53.050 -0.209 0.000 0.876 148 N CB 0.018 38.396 38.487 -0.180 0.000 0.972 148 N HN 0.909 nan 8.380 nan 0.000 0.434 149 G N 2.248 110.882 108.800 -0.276 0.000 2.289 149 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 149 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 149 G C -0.438 174.399 174.900 -0.104 0.000 1.089 149 G CA 0.471 45.444 45.100 -0.213 0.000 0.939 149 G HN 0.539 nan 8.290 nan 0.000 0.499 150 D N -2.263 118.094 120.400 -0.072 0.000 2.881 150 D HA 0.127 4.767 4.640 -0.000 0.000 0.325 150 D C 0.533 176.980 176.300 0.245 0.000 1.621 150 D CA -0.524 53.543 54.000 0.111 0.000 0.785 150 D CB -1.072 39.751 40.800 0.039 0.000 1.233 150 D HN 0.761 nan 8.370 nan 0.000 0.447 151 W N 0.832 122.023 121.300 -0.181 0.000 3.750 151 W HA -0.207 4.453 4.660 -0.000 0.000 0.329 151 W C -0.072 176.413 176.519 -0.056 0.000 1.247 151 W CA 0.888 58.132 57.345 -0.168 0.000 0.698 151 W CB -2.740 26.549 29.460 -0.285 0.000 2.324 151 W HN 0.338 nan 8.180 nan 0.000 1.357 152 T N -3.002 111.520 114.554 -0.053 0.000 2.900 152 T HA 0.815 5.165 4.350 -0.000 0.000 0.295 152 T C -0.552 173.863 174.700 -0.475 0.000 1.044 152 T CA -0.906 61.139 62.100 -0.091 0.000 0.995 152 T CB 2.249 71.086 68.868 -0.052 0.000 1.072 152 T HN -0.068 nan 8.240 nan 0.000 0.473 153 F N 0.569 120.222 119.950 -0.496 0.000 2.557 153 F HA 0.742 5.269 4.527 -0.000 0.000 0.336 153 F C 0.454 175.691 175.800 -0.937 0.000 1.058 153 F CA -0.842 56.722 58.000 -0.727 0.000 0.988 153 F CB 2.218 40.700 39.000 -0.863 0.000 1.275 153 F HN 0.717 nan 8.300 nan 0.000 0.488 154 Q N 1.343 120.984 119.800 -0.264 0.000 2.416 154 Q HA 0.748 5.088 4.340 -0.000 0.000 0.281 154 Q C -2.084 174.043 176.000 0.212 0.000 1.067 154 Q CA -0.902 54.920 55.803 0.030 0.000 0.809 154 Q CB 3.249 32.027 28.738 0.066 0.000 1.418 154 Q HN 0.697 nan 8.270 nan 0.000 0.411 155 I N 1.948 122.687 120.570 0.281 0.000 2.785 155 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 155 I C -2.355 173.765 176.117 0.004 0.000 1.446 155 I CA -0.404 60.991 61.300 0.159 0.000 1.028 155 I CB 2.122 40.260 38.000 0.229 0.000 1.349 155 I HN 0.599 nan 8.210 nan 0.000 0.438 156 L N 7.212 128.393 121.223 -0.069 0.000 2.356 156 L HA 0.701 5.041 4.340 -0.000 0.000 0.277 156 L C -0.954 175.910 176.870 -0.011 0.000 0.996 156 L CA -0.656 54.112 54.840 -0.120 0.000 0.822 156 L CB 1.904 43.835 42.059 -0.213 0.000 1.256 156 L HN 0.287 nan 8.230 nan 0.000 0.413 157 V N 4.506 124.449 119.914 0.049 0.000 2.340 157 V HA 0.451 4.571 4.120 -0.000 0.000 0.277 157 V C 0.009 176.300 176.094 0.328 0.000 1.017 157 V CA -0.627 61.760 62.300 0.145 0.000 0.820 157 V CB 1.263 33.142 31.823 0.094 0.000 1.028 157 V HN 0.689 nan 8.190 nan 0.000 0.436 158 M N 4.625 124.349 119.600 0.207 0.000 2.342 158 M HA 0.736 5.216 4.480 -0.000 0.000 0.332 158 M C -0.909 175.406 176.300 0.025 0.000 1.166 158 M CA -0.664 54.721 55.300 0.141 0.000 1.086 158 M CB 1.684 34.304 32.600 0.033 0.000 1.541 158 M HN 0.448 nan 8.290 nan 0.000 0.462 159 L N 1.212 122.274 121.223 -0.268 0.000 2.319 159 L HA 0.635 4.974 4.340 -0.000 0.000 0.267 159 L C -0.480 176.197 176.870 -0.322 0.000 1.011 159 L CA -0.295 54.255 54.840 -0.483 0.000 0.818 159 L CB 1.774 43.109 42.059 -1.207 0.000 1.316 159 L HN 0.809 nan 8.230 nan 0.000 0.432 160 E N 2.220 122.280 120.200 -0.234 0.000 2.301 160 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 160 E C -1.177 175.320 176.600 -0.172 0.000 1.030 160 E CA -0.034 56.274 56.400 -0.154 0.000 0.852 160 E CB 1.104 30.755 29.700 -0.081 0.000 1.060 160 E HN 0.582 nan 8.360 nan 0.000 0.401 161 M N 2.481 121.985 119.600 -0.161 0.000 2.364 161 M HA 0.464 4.944 4.480 -0.000 0.000 0.334 161 M C -1.146 175.108 176.300 -0.077 0.000 1.107 161 M CA -0.006 55.185 55.300 -0.183 0.000 0.988 161 M CB 1.958 34.420 32.600 -0.230 0.000 1.673 161 M HN 0.418 nan 8.290 nan 0.000 0.441 162 T N 4.353 118.904 114.554 -0.005 0.000 3.318 162 T HA 0.333 4.683 4.350 -0.000 0.000 0.304 162 T C -2.722 172.041 174.700 0.104 0.000 1.051 162 T CA -0.876 61.246 62.100 0.036 0.000 1.546 162 T CB -0.155 68.740 68.868 0.046 0.000 0.875 162 T HN 0.509 nan 8.240 nan 0.000 0.578 163 P HA 0.212 nan 4.420 nan 0.000 0.271 163 P C 0.355 177.722 177.300 0.112 0.000 1.226 163 P CA -0.002 63.184 63.100 0.143 0.000 0.765 163 P CB 1.694 33.441 31.700 0.078 0.000 0.835 164 Q N 3.576 123.454 119.800 0.130 0.000 2.010 164 Q HA -0.058 4.282 4.340 -0.000 0.000 0.215 164 Q C 1.441 177.471 176.000 0.049 0.000 0.984 164 Q CA 1.684 57.529 55.803 0.071 0.000 0.853 164 Q CB -0.178 28.592 28.738 0.054 0.000 0.922 164 Q HN 0.407 nan 8.270 nan 0.000 0.478 165 Q N -1.993 117.833 119.800 0.043 0.000 2.024 165 Q HA 0.295 4.635 4.340 -0.000 0.000 0.155 165 Q C 0.518 176.526 176.000 0.013 0.000 0.584 165 Q CA 0.964 56.780 55.803 0.021 0.000 0.855 165 Q CB -0.069 28.675 28.738 0.011 0.000 1.073 165 Q HN 0.414 nan 8.270 nan 0.000 0.313 166 G N 1.265 110.071 108.800 0.010 0.000 3.820 166 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 166 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 166 G C -0.943 173.961 174.900 0.006 0.000 1.152 166 G CA -0.276 44.824 45.100 0.000 0.000 0.921 166 G HN 0.162 nan 8.290 nan 0.000 0.544 167 D N 0.719 121.142 120.400 0.038 0.000 2.371 167 D HA 0.255 4.895 4.640 -0.000 0.000 0.256 167 D C 0.047 176.395 176.300 0.080 0.000 1.193 167 D CA 0.218 54.242 54.000 0.040 0.000 0.881 167 D CB 2.121 43.020 40.800 0.166 0.000 1.143 167 D HN -0.071 nan 8.370 nan 0.000 0.473 168 V N 4.241 124.155 119.914 0.001 0.000 2.311 168 V HA 0.162 4.282 4.120 -0.000 0.000 0.275 168 V C -0.636 175.505 176.094 0.078 0.000 1.022 168 V CA -0.681 61.661 62.300 0.071 0.000 0.830 168 V CB -0.214 31.632 31.823 0.039 0.000 1.012 168 V HN 0.401 nan 8.190 nan 0.000 0.452 169 Y N 2.647 123.076 120.300 0.215 0.000 2.353 169 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 169 Y C 0.901 177.059 175.900 0.429 0.000 0.972 169 Y CA -0.371 57.914 58.100 0.308 0.000 1.157 169 Y CB 1.705 40.333 38.460 0.279 0.000 1.157 169 Y HN 0.566 nan 8.280 nan 0.000 0.495 170 T N 2.498 117.402 114.554 0.583 0.000 2.779 170 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 170 T C -0.630 174.334 174.700 0.441 0.000 0.987 170 T CA -0.618 61.753 62.100 0.451 0.000 0.966 170 T CB 0.855 69.874 68.868 0.252 0.000 0.933 170 T HN 0.690 nan 8.240 nan 0.000 0.442 171 c N 4.114 122.747 118.600 0.054 0.000 2.388 171 c HA 0.608 5.178 4.570 -0.000 0.000 0.362 171 c C 0.083 174.051 174.090 -0.204 0.000 1.266 171 c CA -0.274 55.715 56.329 -0.566 0.000 2.028 171 c CB -0.203 41.803 42.510 -0.839 0.000 2.440 171 c HN 1.003 nan 8.230 nan 0.000 0.547 172 Q N 4.581 124.274 119.800 -0.178 0.000 2.321 172 Q HA 0.684 5.024 4.340 -0.000 0.000 0.270 172 Q C -0.981 174.958 176.000 -0.101 0.000 1.032 172 Q CA -0.553 55.228 55.803 -0.037 0.000 0.784 172 Q CB 1.857 30.707 28.738 0.187 0.000 1.264 172 Q HN 0.829 nan 8.270 nan 0.000 0.448 173 V N 0.366 120.222 119.914 -0.097 0.000 2.815 173 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 173 V C -0.973 175.078 176.094 -0.071 0.000 1.064 173 V CA -0.557 61.671 62.300 -0.120 0.000 0.952 173 V CB 2.001 33.721 31.823 -0.170 0.000 1.020 173 V HN 0.951 nan 8.190 nan 0.000 0.439 174 E N 1.450 121.606 120.200 -0.073 0.000 2.308 174 E HA 0.586 4.935 4.350 -0.000 0.000 0.275 174 E C -1.519 175.098 176.600 0.029 0.000 0.890 174 E CA -0.616 55.772 56.400 -0.019 0.000 0.754 174 E CB 2.124 31.816 29.700 -0.013 0.000 1.207 174 E HN 0.959 nan 8.360 nan 0.000 0.426 175 H N 0.634 119.650 119.070 -0.090 0.000 3.094 175 H HA 0.108 4.664 4.556 -0.000 0.000 0.346 175 H C 0.134 175.439 175.328 -0.038 0.000 1.238 175 H CA -0.381 55.616 56.048 -0.085 0.000 1.209 175 H CB 1.938 31.636 29.762 -0.107 0.000 1.911 175 H HN 0.587 nan 8.280 nan 0.000 0.540 176 T N 0.972 115.239 114.554 -0.478 0.000 2.897 176 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 176 T C 1.937 176.501 174.700 -0.227 0.000 1.084 176 T CA 1.682 63.590 62.100 -0.320 0.000 1.123 176 T CB -0.196 68.489 68.868 -0.304 0.000 0.865 176 T HN 0.556 nan 8.240 nan 0.000 0.496 177 S N 3.073 118.621 115.700 -0.253 0.000 2.326 177 S HA 0.022 4.492 4.470 -0.000 0.000 0.211 177 S C 0.944 175.555 174.600 0.018 0.000 1.031 177 S CA 0.076 58.263 58.200 -0.021 0.000 0.985 177 S CB -1.182 62.103 63.200 0.141 0.000 0.961 177 S HN 0.594 nan 8.310 nan 0.000 0.436 178 L N 2.650 123.909 121.223 0.060 0.000 2.361 178 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 178 L C 1.179 178.058 176.870 0.015 0.000 1.113 178 L CA -0.410 54.453 54.840 0.039 0.000 0.849 178 L CB 0.044 42.131 42.059 0.047 0.000 1.155 178 L HN 0.291 nan 8.230 nan 0.000 0.452 179 D N 1.518 121.920 120.400 0.003 0.000 2.085 179 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 179 D C 0.353 176.650 176.300 -0.005 0.000 0.981 179 D CA 0.625 54.622 54.000 -0.005 0.000 0.834 179 D CB -0.177 40.619 40.800 -0.007 0.000 0.992 179 D HN 0.579 nan 8.370 nan 0.000 0.457 180 S N 2.479 118.176 115.700 -0.004 0.000 2.510 180 S HA 0.246 4.715 4.470 -0.000 0.000 0.279 180 S C -2.367 172.228 174.600 -0.008 0.000 1.284 180 S CA -0.892 57.303 58.200 -0.008 0.000 1.059 180 S CB 1.114 64.308 63.200 -0.009 0.000 0.901 180 S HN 0.169 nan 8.310 nan 0.000 0.491 181 P HA 0.145 nan 4.420 nan 0.000 0.269 181 P C -0.394 176.892 177.300 -0.023 0.000 1.252 181 P CA -0.281 62.809 63.100 -0.017 0.000 0.780 181 P CB 0.277 31.965 31.700 -0.019 0.000 0.829 182 V N 4.515 124.417 119.914 -0.019 0.000 2.673 182 V HA 0.200 4.320 4.120 -0.000 0.000 0.303 182 V C 0.949 177.025 176.094 -0.031 0.000 1.046 182 V CA 0.930 63.218 62.300 -0.019 0.000 1.126 182 V CB 0.599 32.416 31.823 -0.011 0.000 0.934 182 V HN 0.783 nan 8.190 nan 0.000 0.487 183 T N 2.732 117.272 114.554 -0.024 0.000 2.896 183 T HA 0.764 5.114 4.350 -0.000 0.000 0.297 183 T C -0.987 173.719 174.700 0.009 0.000 1.108 183 T CA -0.671 61.417 62.100 -0.021 0.000 1.004 183 T CB 1.849 70.698 68.868 -0.031 0.000 1.159 183 T HN 0.725 nan 8.240 nan 0.000 0.499 184 V N 0.972 120.906 119.914 0.033 0.000 3.147 184 V HA 0.822 4.942 4.120 -0.000 0.000 0.306 184 V C -1.565 174.619 176.094 0.151 0.000 1.209 184 V CA -0.644 61.705 62.300 0.082 0.000 1.023 184 V CB 1.967 33.840 31.823 0.083 0.000 1.059 184 V HN 1.347 nan 8.190 nan 0.000 0.435 185 E N 3.751 124.075 120.200 0.206 0.000 2.458 185 E HA 0.459 4.809 4.350 -0.000 0.000 0.250 185 E C -1.559 175.309 176.600 0.447 0.000 0.883 185 E CA -0.751 55.840 56.400 0.319 0.000 0.868 185 E CB 2.265 32.119 29.700 0.256 0.000 1.593 185 E HN 0.796 nan 8.360 nan 0.000 0.410 186 W N 0.481 121.906 121.300 0.208 0.000 3.479 186 W HA 0.442 5.102 4.660 -0.000 0.000 0.304 186 W C -1.598 175.026 176.519 0.175 0.000 1.243 186 W CA -0.523 56.920 57.345 0.163 0.000 1.202 186 W CB 2.120 31.667 29.460 0.144 0.000 1.346 186 W HN 0.529 nan 8.180 nan 0.000 0.539 187 K N 2.450 122.435 120.400 -0.691 0.000 2.352 187 K HA 0.850 5.170 4.320 -0.000 0.000 0.240 187 K C -0.902 175.226 176.600 -0.788 0.000 1.017 187 K CA -0.883 55.106 56.287 -0.497 0.000 0.851 187 K CB 2.215 34.530 32.500 -0.308 0.000 1.261 187 K HN 0.353 nan 8.250 nan 0.000 0.451 188 A N 1.403 124.047 122.820 -0.294 0.000 2.359 188 A HA 0.432 4.752 4.320 -0.000 0.000 0.303 188 A C -1.086 176.431 177.584 -0.111 0.000 1.066 188 A CA -0.626 51.304 52.037 -0.178 0.000 0.730 188 A CB 1.454 20.462 19.000 0.013 0.000 1.211 188 A HN 0.456 nan 8.150 nan 0.000 0.439 189 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 189 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 189 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 189 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 189 Q HN 0.000 nan 8.270 nan 0.000 0.481