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 3o66_1_B DATA FIRST_RESID 34 DATA SEQUENCE DVKITALSTS ESQIISHXLR LLIEHDTHGK IKPTLVNNLG SSTIQHNALI DATA SEQUENCE NGDANISGVR YNGTDLTGAL KEAPIKDPKK AXIATQQGFK KKFDQTFFDS DATA SEQUENCE YGFANTYAFX VTKETAKKYH LETVSDLAKH SKDLRLGXDS SWXNRXGDGY DATA SEQUENCE EGFKKEYGFD FGTVRPXQIG LVYDALNTEK LDVALGYSTD GRIAAYDLKV DATA SEQUENCE LKDDKQFFPP YAASAVATNE LLRQHPELKT TINKLTGKIS TSEXQRLNYE DATA SEQUENCE ADGKGKEPAV VAEEFLKKHH YFD 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.313 176.300 0.022 0.000 2.045 34 D CA 0.000 54.017 54.000 0.028 0.000 0.868 34 D CB 0.000 40.825 40.800 0.041 0.000 0.688 35 V N 3.742 123.652 119.914 -0.006 0.000 2.623 35 V HA 0.501 4.620 4.120 -0.003 0.000 0.304 35 V C -0.433 175.651 176.094 -0.016 0.000 1.054 35 V CA -0.634 61.660 62.300 -0.010 0.000 0.882 35 V CB 2.260 34.061 31.823 -0.036 0.000 1.002 35 V HN 0.319 nan 8.190 nan 0.000 0.424 36 K N 5.160 125.552 120.400 -0.013 0.000 2.471 36 K HA 0.700 5.018 4.320 -0.003 0.000 0.252 36 K C -1.419 175.163 176.600 -0.030 0.000 0.938 36 K CA -0.535 55.739 56.287 -0.023 0.000 0.796 36 K CB 2.677 35.167 32.500 -0.016 0.000 1.161 36 K HN 0.534 nan 8.250 nan 0.000 0.425 37 I N 2.639 123.180 120.570 -0.049 0.000 2.355 37 I HA 0.132 4.300 4.170 -0.003 0.000 0.288 37 I C 0.521 176.600 176.117 -0.063 0.000 0.999 37 I CA -0.756 60.508 61.300 -0.060 0.000 1.163 37 I CB 1.788 39.738 38.000 -0.084 0.000 1.316 37 I HN 0.613 nan 8.210 nan 0.000 0.454 38 T N 3.263 117.789 114.554 -0.046 0.000 2.901 38 T HA 0.676 5.025 4.350 -0.003 0.000 0.301 38 T C -0.143 174.529 174.700 -0.046 0.000 1.012 38 T CA -0.597 61.480 62.100 -0.038 0.000 1.135 38 T CB 1.310 70.168 68.868 -0.018 0.000 0.936 38 T HN 0.696 nan 8.240 nan 0.000 0.539 39 A N 3.989 126.784 122.820 -0.043 0.000 2.422 39 A HA 0.691 5.009 4.320 -0.003 0.000 0.302 39 A C -0.106 177.469 177.584 -0.014 0.000 1.041 39 A CA -1.092 50.921 52.037 -0.040 0.000 0.708 39 A CB 1.116 20.072 19.000 -0.072 0.000 1.257 39 A HN 0.925 nan 8.150 nan 0.000 0.414 40 L N 0.861 122.086 121.223 0.003 0.000 2.479 40 L HA 0.229 4.568 4.340 -0.003 0.000 0.248 40 L C 1.560 178.431 176.870 0.000 0.000 1.205 40 L CA -0.454 54.393 54.840 0.012 0.000 0.817 40 L CB 0.637 42.714 42.059 0.030 0.000 1.162 40 L HN 0.791 nan 8.230 nan 0.000 0.486 41 S N -1.162 114.537 115.700 -0.001 0.000 2.547 41 S HA -0.071 4.397 4.470 -0.003 0.000 0.235 41 S C 0.708 175.299 174.600 -0.015 0.000 0.980 41 S CA 0.706 58.902 58.200 -0.006 0.000 0.941 41 S CB -0.546 62.651 63.200 -0.005 0.000 0.763 41 S HN 0.843 nan 8.310 nan 0.000 0.532 42 T N -0.788 113.753 114.554 -0.022 0.000 2.910 42 T HA 0.318 4.666 4.350 -0.003 0.000 0.293 42 T C 1.182 175.859 174.700 -0.038 0.000 1.015 42 T CA -0.515 61.559 62.100 -0.043 0.000 1.094 42 T CB 1.356 70.187 68.868 -0.062 0.000 0.968 42 T HN -0.058 nan 8.240 nan 0.000 0.521 43 S N 0.894 116.561 115.700 -0.056 0.000 2.382 43 S HA -0.131 4.337 4.470 -0.003 0.000 0.228 43 S C 1.845 176.403 174.600 -0.071 0.000 1.027 43 S CA 1.386 59.551 58.200 -0.059 0.000 0.991 43 S CB -0.517 62.636 63.200 -0.077 0.000 0.823 43 S HN 0.941 nan 8.310 nan 0.000 0.469 44 E N 1.049 121.199 120.200 -0.084 0.000 2.049 44 E HA -0.204 4.145 4.350 -0.003 0.000 0.198 44 E C 2.183 178.756 176.600 -0.044 0.000 1.007 44 E CA 1.554 57.901 56.400 -0.089 0.000 0.809 44 E CB -0.298 29.374 29.700 -0.047 0.000 0.749 44 E HN 0.410 nan 8.360 nan 0.000 0.450 45 S N -0.506 115.194 115.700 0.001 0.000 2.368 45 S HA -0.217 4.251 4.470 -0.003 0.000 0.225 45 S C 1.987 176.568 174.600 -0.031 0.000 1.030 45 S CA 1.636 59.837 58.200 0.001 0.000 0.999 45 S CB -0.184 63.029 63.200 0.022 0.000 0.844 45 S HN 0.333 nan 8.310 nan 0.000 0.459 46 Q N 0.172 119.962 119.800 -0.016 0.000 2.084 46 Q HA -0.033 4.305 4.340 -0.003 0.000 0.202 46 Q C 2.188 178.232 176.000 0.074 0.000 0.978 46 Q CA 1.778 57.598 55.803 0.028 0.000 0.844 46 Q CB -0.286 28.494 28.738 0.071 0.000 0.898 46 Q HN 0.588 nan 8.270 nan 0.000 0.426 47 I N 0.368 120.938 120.570 0.000 0.000 2.142 47 I HA -0.310 3.859 4.170 -0.003 0.000 0.240 47 I C 2.162 178.240 176.117 -0.066 0.000 1.078 47 I CA 1.287 62.565 61.300 -0.037 0.000 1.343 47 I CB -0.239 37.681 38.000 -0.133 0.000 1.046 47 I HN 0.197 nan 8.210 nan 0.000 0.405 48 I N -0.062 120.427 120.570 -0.135 0.000 2.226 48 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 48 I C 2.576 178.618 176.117 -0.125 0.000 1.100 48 I CA 1.214 62.390 61.300 -0.207 0.000 1.374 48 I CB -0.286 37.541 38.000 -0.289 0.000 1.057 48 I HN 0.155 nan 8.210 nan 0.000 0.413 49 S N -0.898 114.743 115.700 -0.099 0.000 2.368 49 S HA -0.099 4.369 4.470 -0.003 0.000 0.225 49 S C 1.094 175.615 174.600 -0.132 0.000 1.030 49 S CA 0.736 58.862 58.200 -0.124 0.000 0.999 49 S CB -0.368 62.730 63.200 -0.168 0.000 0.844 49 S HN 0.358 nan 8.310 nan 0.000 0.459 53 R N 1.414 121.923 120.500 0.015 0.000 2.080 53 R HA -0.102 4.237 4.340 -0.003 0.000 0.236 53 R C 2.033 178.375 176.300 0.069 0.000 1.137 53 R CA 1.887 58.002 56.100 0.025 0.000 0.943 53 R CB -0.165 30.150 30.300 0.025 0.000 0.846 53 R HN 0.285 nan 8.270 nan 0.000 0.431 54 L N 0.605 121.896 121.223 0.113 0.000 2.093 54 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 54 L C 2.456 179.449 176.870 0.205 0.000 1.085 54 L CA 0.453 55.388 54.840 0.158 0.000 0.755 54 L CB -0.384 41.783 42.059 0.180 0.000 0.904 54 L HN 0.265 nan 8.230 nan 0.000 0.435 55 L N -0.006 121.332 121.223 0.193 0.000 2.056 55 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 55 L C 2.277 179.234 176.870 0.144 0.000 1.078 55 L CA 1.689 56.668 54.840 0.232 0.000 0.749 55 L CB -0.298 41.874 42.059 0.189 0.000 0.901 55 L HN 0.078 nan 8.230 nan 0.000 0.433 56 I N -0.597 120.014 120.570 0.067 0.000 2.179 56 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 56 I C 2.387 178.489 176.117 -0.024 0.000 1.088 56 I CA 1.410 62.711 61.300 0.002 0.000 1.357 56 I CB -0.393 37.593 38.000 -0.023 0.000 1.051 56 I HN 0.312 nan 8.210 nan 0.000 0.409 57 E N -0.231 119.972 120.200 0.005 0.000 2.097 57 E HA -0.341 4.007 4.350 -0.003 0.000 0.196 57 E C 2.065 178.633 176.600 -0.054 0.000 1.000 57 E CA 1.957 58.349 56.400 -0.013 0.000 0.804 57 E CB -0.323 29.392 29.700 0.026 0.000 0.740 57 E HN 0.567 nan 8.360 nan 0.000 0.454 58 H N 0.927 119.921 119.070 -0.126 0.000 2.299 58 H HA -0.108 4.447 4.556 -0.002 0.000 0.302 58 H C 1.587 176.712 175.328 -0.338 0.000 1.078 58 H CA 2.024 57.911 56.048 -0.269 0.000 1.323 58 H CB 0.002 29.521 29.762 -0.406 0.000 1.381 58 H HN 0.004 nan 8.280 nan 0.000 0.498 59 D N -0.898 119.349 120.400 -0.255 0.000 2.219 59 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 59 D C 1.785 177.768 176.300 -0.529 0.000 0.970 59 D CA 1.752 55.540 54.000 -0.353 0.000 0.851 59 D CB -0.364 40.376 40.800 -0.100 0.000 0.943 59 D HN 0.641 nan 8.370 nan 0.000 0.488 60 T N -2.544 111.775 114.554 -0.392 0.000 3.122 60 T HA -0.014 4.334 4.350 -0.003 0.000 0.250 60 T C 0.274 174.840 174.700 -0.224 0.000 1.067 60 T CA -0.309 61.624 62.100 -0.277 0.000 0.966 60 T CB -0.296 68.493 68.868 -0.132 0.000 1.002 60 T HN 0.210 nan 8.240 nan 0.000 0.542 61 H N 0.906 119.889 119.070 -0.146 0.000 2.741 61 H HA -0.216 4.339 4.556 -0.001 0.000 0.305 61 H C 1.600 176.878 175.328 -0.084 0.000 1.169 61 H CA 0.857 56.823 56.048 -0.137 0.000 1.144 61 H CB -2.105 27.583 29.762 -0.123 0.000 1.397 61 H HN 0.903 nan 8.280 nan 0.000 0.409 62 G N -0.592 108.196 108.800 -0.021 0.000 2.199 62 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.254 62 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.254 62 G C 1.260 176.155 174.900 -0.009 0.000 0.982 62 G CA 0.724 45.819 45.100 -0.008 0.000 0.632 62 G HN 0.512 nan 8.290 nan 0.000 0.529 63 K N -0.375 120.021 120.400 -0.008 0.000 2.057 63 K HA 0.118 4.436 4.320 -0.003 0.000 0.207 63 K C 1.032 177.604 176.600 -0.047 0.000 1.049 63 K CA 1.110 57.389 56.287 -0.013 0.000 0.931 63 K CB 0.049 32.550 32.500 0.002 0.000 0.714 63 K HN 0.524 nan 8.250 nan 0.000 0.440 64 I N 1.801 122.324 120.570 -0.079 0.000 2.362 64 I HA 0.131 4.300 4.170 -0.003 0.000 0.289 64 I C -0.436 175.642 176.117 -0.064 0.000 0.994 64 I CA -0.576 60.661 61.300 -0.105 0.000 1.158 64 I CB 1.551 39.436 38.000 -0.191 0.000 1.315 64 I HN -0.134 nan 8.210 nan 0.000 0.451 65 K N 7.073 127.447 120.400 -0.044 0.000 2.484 65 K HA 0.407 4.725 4.320 -0.003 0.000 0.226 65 K C -2.574 174.013 176.600 -0.021 0.000 1.031 65 K CA -1.622 54.652 56.287 -0.022 0.000 1.026 65 K CB 1.181 33.676 32.500 -0.008 0.000 1.412 65 K HN 0.227 nan 8.250 nan 0.000 0.492 66 P HA 0.036 nan 4.420 nan 0.000 0.269 66 P C -0.049 177.239 177.300 -0.021 0.000 1.215 66 P CA 0.017 63.100 63.100 -0.028 0.000 0.780 66 P CB 0.621 32.301 31.700 -0.034 0.000 0.898 67 T N -0.762 113.775 114.554 -0.028 0.000 2.930 67 T HA 0.661 5.010 4.350 -0.003 0.000 0.290 67 T C -0.482 174.183 174.700 -0.059 0.000 1.052 67 T CA -0.829 61.253 62.100 -0.031 0.000 1.017 67 T CB 0.628 69.487 68.868 -0.016 0.000 1.137 67 T HN -0.026 nan 8.240 nan 0.000 0.511 68 L N 1.299 122.474 121.223 -0.080 0.000 2.343 68 L HA 0.568 4.906 4.340 -0.003 0.000 0.275 68 L C -0.136 176.697 176.870 -0.062 0.000 1.056 68 L CA -0.685 54.091 54.840 -0.107 0.000 0.804 68 L CB 1.828 43.772 42.059 -0.192 0.000 1.203 68 L HN 0.623 nan 8.230 nan 0.000 0.440 69 V N 3.511 123.392 119.914 -0.055 0.000 2.259 69 V HA 0.359 4.478 4.120 -0.003 0.000 0.267 69 V C 0.179 176.252 176.094 -0.035 0.000 1.051 69 V CA -0.609 61.670 62.300 -0.034 0.000 0.830 69 V CB 0.418 32.225 31.823 -0.027 0.000 1.080 69 V HN 0.686 nan 8.190 nan 0.000 0.467 70 N N 3.121 121.803 118.700 -0.030 0.000 2.447 70 N HA 0.291 5.029 4.740 -0.003 0.000 0.271 70 N C 0.629 176.132 175.510 -0.011 0.000 1.226 70 N CA -0.223 52.811 53.050 -0.027 0.000 0.980 70 N CB 0.760 39.235 38.487 -0.020 0.000 1.206 70 N HN 0.585 nan 8.380 nan 0.000 0.558 71 N N -0.058 118.638 118.700 -0.007 0.000 2.721 71 N HA -0.201 4.538 4.740 -0.003 0.000 0.249 71 N C -0.781 174.731 175.510 0.003 0.000 1.072 71 N CA 0.531 53.580 53.050 -0.000 0.000 0.710 71 N CB -1.476 37.012 38.487 0.002 0.000 0.993 71 N HN 0.453 nan 8.380 nan 0.000 0.547 72 L N -0.571 120.654 121.223 0.003 0.000 2.397 72 L HA 0.226 4.564 4.340 -0.003 0.000 0.271 72 L C 2.018 178.898 176.870 0.016 0.000 1.148 72 L CA 0.165 55.012 54.840 0.010 0.000 0.825 72 L CB 0.586 42.653 42.059 0.013 0.000 1.117 72 L HN 0.172 nan 8.230 nan 0.000 0.456 73 G N 1.128 109.940 108.800 0.020 0.000 2.484 73 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.218 73 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.218 73 G C 0.531 175.448 174.900 0.028 0.000 1.130 73 G CA 0.828 45.941 45.100 0.021 0.000 0.784 73 G HN 0.670 nan 8.290 nan 0.000 0.543 74 S N -2.642 113.082 115.700 0.040 0.000 2.611 74 S HA 0.418 4.886 4.470 -0.003 0.000 0.268 74 S C 0.550 175.197 174.600 0.079 0.000 1.156 74 S CA 0.355 58.588 58.200 0.055 0.000 0.817 74 S CB 1.082 64.314 63.200 0.053 0.000 1.122 74 S HN -0.109 nan 8.310 nan 0.000 0.466 75 S N 0.617 116.382 115.700 0.108 0.000 2.481 75 S HA 0.002 4.471 4.470 -0.003 0.000 0.231 75 S C 1.593 176.275 174.600 0.137 0.000 0.996 75 S CA 1.459 59.742 58.200 0.138 0.000 0.942 75 S CB -0.626 62.690 63.200 0.194 0.000 0.768 75 S HN 0.788 nan 8.310 nan 0.000 0.520 76 T N 2.471 117.090 114.554 0.108 0.000 2.746 76 T HA 0.044 4.392 4.350 -0.003 0.000 0.267 76 T C 1.657 176.422 174.700 0.109 0.000 1.039 76 T CA 0.970 63.135 62.100 0.107 0.000 1.142 76 T CB -0.277 68.636 68.868 0.076 0.000 0.866 76 T HN 0.360 nan 8.240 nan 0.000 0.444 77 I N 0.875 121.490 120.570 0.076 0.000 2.353 77 I HA -0.162 4.007 4.170 -0.003 0.000 0.248 77 I C 2.803 178.947 176.117 0.045 0.000 1.119 77 I CA 1.103 62.433 61.300 0.050 0.000 1.417 77 I CB -0.394 37.627 38.000 0.035 0.000 1.078 77 I HN 0.272 nan 8.210 nan 0.000 0.421 78 Q N -0.114 119.725 119.800 0.065 0.000 2.061 78 Q HA -0.303 4.036 4.340 -0.003 0.000 0.204 78 Q C 2.206 178.242 176.000 0.060 0.000 0.984 78 Q CA 2.173 58.010 55.803 0.056 0.000 0.846 78 Q CB -0.453 28.328 28.738 0.072 0.000 0.902 78 Q HN 0.575 nan 8.270 nan 0.000 0.421 79 H N 1.206 120.274 119.070 -0.003 0.000 2.321 79 H HA -0.080 4.475 4.556 -0.003 0.000 0.300 79 H C 1.748 177.014 175.328 -0.102 0.000 1.087 79 H CA 1.832 57.844 56.048 -0.059 0.000 1.319 79 H CB -0.009 29.704 29.762 -0.082 0.000 1.379 79 H HN 0.162 nan 8.280 nan 0.000 0.501 80 N N 0.372 119.001 118.700 -0.118 0.000 2.223 80 N HA -0.124 4.614 4.740 -0.003 0.000 0.185 80 N C 1.968 177.388 175.510 -0.150 0.000 1.016 80 N CA 1.147 54.097 53.050 -0.166 0.000 0.863 80 N CB -0.571 37.893 38.487 -0.038 0.000 0.983 80 N HN 0.553 nan 8.380 nan 0.000 0.429 81 A N 0.870 123.634 122.820 -0.093 0.000 1.877 81 A HA -0.101 4.218 4.320 -0.003 0.000 0.216 81 A C 2.221 179.750 177.584 -0.092 0.000 1.186 81 A CA 1.078 53.074 52.037 -0.069 0.000 0.620 81 A CB -0.640 18.339 19.000 -0.036 0.000 0.822 81 A HN 0.136 nan 8.150 nan 0.000 0.443 82 L N -0.240 120.909 121.223 -0.124 0.000 2.056 82 L HA -0.127 4.211 4.340 -0.003 0.000 0.207 82 L C 2.312 179.084 176.870 -0.163 0.000 1.078 82 L CA 1.179 55.948 54.840 -0.118 0.000 0.749 82 L CB -0.553 41.453 42.059 -0.088 0.000 0.901 82 L HN 0.288 nan 8.230 nan 0.000 0.433 83 I N -0.105 120.280 120.570 -0.308 0.000 2.286 83 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 83 I C 1.713 177.750 176.117 -0.133 0.000 1.115 83 I CA 1.289 62.427 61.300 -0.269 0.000 1.392 83 I CB -1.166 36.586 38.000 -0.414 0.000 1.065 83 I HN 0.378 nan 8.210 nan 0.000 0.418 84 N N 0.633 119.263 118.700 -0.116 0.000 2.398 84 N HA 0.048 4.787 4.740 -0.003 0.000 0.188 84 N C 1.490 176.975 175.510 -0.043 0.000 1.122 84 N CA 0.950 53.961 53.050 -0.064 0.000 0.866 84 N CB 0.374 38.828 38.487 -0.054 0.000 0.970 84 N HN 0.469 nan 8.380 nan 0.000 0.462 85 G N 0.972 109.746 108.800 -0.044 0.000 2.143 85 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.249 85 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.249 85 G C 0.404 175.293 174.900 -0.019 0.000 0.981 85 G CA 0.354 45.440 45.100 -0.024 0.000 0.665 85 G HN 0.270 nan 8.290 nan 0.000 0.528 86 D N 0.273 120.657 120.400 -0.027 0.000 2.317 86 D HA 0.433 5.071 4.640 -0.003 0.000 0.211 86 D C 1.414 177.703 176.300 -0.018 0.000 0.966 86 D CA 1.618 55.606 54.000 -0.021 0.000 0.876 86 D CB 0.285 41.071 40.800 -0.024 0.000 0.927 86 D HN 1.181 nan 8.370 nan 0.000 0.519 87 A N 0.440 123.248 122.820 -0.020 0.000 2.599 87 A HA 0.491 4.809 4.320 -0.003 0.000 0.290 87 A C -0.671 176.909 177.584 -0.008 0.000 1.101 87 A CA -0.707 51.322 52.037 -0.015 0.000 0.674 87 A CB 0.943 19.931 19.000 -0.020 0.000 1.277 87 A HN 0.035 nan 8.150 nan 0.000 0.419 88 N N -0.664 118.037 118.700 0.003 0.000 2.143 88 N HA 0.320 5.058 4.740 -0.003 0.000 0.222 88 N C -0.602 174.926 175.510 0.030 0.000 1.264 88 N CA 0.221 53.284 53.050 0.021 0.000 0.897 88 N CB 0.468 38.976 38.487 0.036 0.000 1.092 88 N HN 0.496 nan 8.380 nan 0.000 0.516 89 I N 0.305 120.880 120.570 0.008 0.000 2.656 89 I HA 0.334 4.502 4.170 -0.003 0.000 0.292 89 I C -0.883 175.220 176.117 -0.022 0.000 1.144 89 I CA -0.797 60.502 61.300 -0.001 0.000 1.038 89 I CB 2.421 40.407 38.000 -0.022 0.000 1.244 89 I HN -0.143 nan 8.210 nan 0.000 0.420 90 S N 2.959 118.637 115.700 -0.036 0.000 2.437 90 S HA 0.312 4.780 4.470 -0.003 0.000 0.305 90 S C 1.001 175.550 174.600 -0.086 0.000 1.109 90 S CA -0.490 57.676 58.200 -0.056 0.000 1.099 90 S CB 1.732 64.901 63.200 -0.052 0.000 1.004 90 S HN 0.921 nan 8.310 nan 0.000 0.475 91 G N 2.070 110.829 108.800 -0.069 0.000 2.421 91 G HA2 0.007 3.965 3.960 -0.003 0.000 0.216 91 G HA3 0.007 3.965 3.960 -0.003 0.000 0.216 91 G C 0.309 175.202 174.900 -0.011 0.000 1.171 91 G CA 0.781 45.852 45.100 -0.049 0.000 0.775 91 G HN 0.596 nan 8.290 nan 0.000 0.543 92 V N 0.419 120.285 119.914 -0.081 0.000 2.733 92 V HA 0.736 4.854 4.120 -0.003 0.000 0.306 92 V C -1.471 174.395 176.094 -0.379 0.000 1.084 92 V CA -1.109 61.084 62.300 -0.179 0.000 0.905 92 V CB 2.020 33.769 31.823 -0.123 0.000 1.010 92 V HN 0.240 nan 8.190 nan 0.000 0.424 93 R N 4.557 124.716 120.500 -0.568 0.000 2.795 93 R HA 0.543 4.882 4.340 -0.003 0.000 0.275 93 R C -1.944 174.029 176.300 -0.545 0.000 0.981 93 R CA -0.547 55.273 56.100 -0.467 0.000 0.917 93 R CB 2.247 32.326 30.300 -0.369 0.000 1.202 93 R HN 0.719 nan 8.270 nan 0.000 0.469 94 Y N 1.490 121.919 120.300 0.214 0.000 2.328 94 Y HA 0.116 4.664 4.550 -0.003 0.000 0.336 94 Y C 1.509 177.584 175.900 0.292 0.000 0.960 94 Y CA -0.919 57.338 58.100 0.262 0.000 1.134 94 Y CB 1.172 39.796 38.460 0.274 0.000 1.166 94 Y HN 0.626 nan 8.280 nan 0.000 0.464 95 N N 1.316 120.191 118.700 0.293 0.000 2.104 95 N HA -0.164 4.575 4.740 -0.003 0.000 0.190 95 N C 1.796 177.244 175.510 -0.102 0.000 1.024 95 N CA 1.736 54.735 53.050 -0.085 0.000 0.853 95 N CB -0.894 37.410 38.487 -0.304 0.000 1.008 95 N HN 0.856 nan 8.380 nan 0.000 0.424 96 G N -0.578 108.106 108.800 -0.193 0.000 2.432 96 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.219 96 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.219 96 G C 1.470 176.342 174.900 -0.048 0.000 1.135 96 G CA 1.436 46.274 45.100 -0.438 0.000 0.767 96 G HN 0.441 nan 8.290 nan 0.000 0.550 97 T N 0.629 115.345 114.554 0.271 0.000 2.770 97 T HA -0.051 4.298 4.350 -0.003 0.000 0.263 97 T C 1.909 176.735 174.700 0.210 0.000 1.039 97 T CA 1.282 63.574 62.100 0.321 0.000 1.142 97 T CB -0.165 68.930 68.868 0.379 0.000 0.868 97 T HN 0.173 nan 8.240 nan 0.000 0.435 98 D N 0.593 121.130 120.400 0.227 0.000 2.289 98 D HA 0.054 4.692 4.640 -0.003 0.000 0.207 98 D C 1.984 178.411 176.300 0.212 0.000 0.966 98 D CA 0.251 54.417 54.000 0.278 0.000 0.868 98 D CB -0.053 41.044 40.800 0.495 0.000 0.943 98 D HN 0.163 nan 8.370 nan 0.000 0.514 99 L N 1.073 122.345 121.223 0.083 0.000 2.027 99 L HA -0.120 4.219 4.340 -0.003 0.000 0.206 99 L C 2.340 179.228 176.870 0.029 0.000 1.074 99 L CA 1.932 56.788 54.840 0.027 0.000 0.745 99 L CB -0.907 41.115 42.059 -0.062 0.000 0.898 99 L HN 0.040 nan 8.230 nan 0.000 0.433 100 T N -4.499 110.075 114.554 0.033 0.000 3.057 100 T HA 0.247 4.595 4.350 -0.003 0.000 0.254 100 T C 1.455 176.182 174.700 0.046 0.000 1.094 100 T CA 0.325 62.445 62.100 0.034 0.000 1.088 100 T CB -0.335 68.555 68.868 0.038 0.000 0.934 100 T HN 0.347 nan 8.240 nan 0.000 0.497 101 G N 1.393 110.230 108.800 0.061 0.000 2.568 101 G HA2 0.435 4.393 3.960 -0.003 0.000 0.212 101 G HA3 0.435 4.393 3.960 -0.003 0.000 0.212 101 G C 1.794 176.692 174.900 -0.003 0.000 1.821 101 G CA 0.255 45.381 45.100 0.043 0.000 0.904 101 G HN 0.463 nan 8.290 nan 0.000 0.566 102 A N 0.121 122.898 122.820 -0.072 0.000 1.927 102 A HA -0.035 4.283 4.320 -0.003 0.000 0.220 102 A C 2.411 179.994 177.584 -0.002 0.000 1.185 102 A CA 1.698 53.566 52.037 -0.281 0.000 0.639 102 A CB -0.611 17.951 19.000 -0.730 0.000 0.820 102 A HN 0.342 nan 8.150 nan 0.000 0.451 103 L N -1.953 119.300 121.223 0.050 0.000 2.492 103 L HA -0.004 4.334 4.340 -0.003 0.000 0.223 103 L C 0.337 177.207 176.870 -0.001 0.000 1.132 103 L CA 0.204 55.058 54.840 0.023 0.000 0.850 103 L CB -0.078 41.992 42.059 0.018 0.000 0.966 103 L HN 0.228 nan 8.230 nan 0.000 0.454 104 K N 0.926 121.334 120.400 0.014 0.000 3.035 104 K HA -0.156 4.162 4.320 -0.003 0.000 0.262 104 K C -0.231 176.366 176.600 -0.004 0.000 1.024 104 K CA 0.751 57.044 56.287 0.009 0.000 0.748 104 K CB -1.507 30.999 32.500 0.010 0.000 1.247 104 K HN 0.392 nan 8.250 nan 0.000 0.482 105 E N -0.442 119.754 120.200 -0.007 0.000 2.259 105 E HA 0.581 4.929 4.350 -0.003 0.000 0.257 105 E C 0.164 176.757 176.600 -0.013 0.000 0.998 105 E CA -0.615 55.775 56.400 -0.017 0.000 0.866 105 E CB 1.029 30.712 29.700 -0.028 0.000 1.220 105 E HN 0.243 nan 8.360 nan 0.000 0.415 106 A N 2.166 124.975 122.820 -0.018 0.000 2.407 106 A HA 0.354 4.672 4.320 -0.003 0.000 0.248 106 A C -1.978 175.590 177.584 -0.027 0.000 1.082 106 A CA -0.951 51.075 52.037 -0.018 0.000 0.785 106 A CB -0.577 18.412 19.000 -0.019 0.000 1.020 106 A HN 0.285 nan 8.150 nan 0.000 0.489 107 P HA 0.297 nan 4.420 nan 0.000 0.271 107 P C -0.855 176.416 177.300 -0.048 0.000 1.218 107 P CA 0.297 63.370 63.100 -0.044 0.000 0.780 107 P CB 0.572 32.250 31.700 -0.038 0.000 0.901 108 I N 2.988 123.520 120.570 -0.063 0.000 2.406 108 I HA 0.200 4.368 4.170 -0.003 0.000 0.290 108 I C 1.474 177.560 176.117 -0.051 0.000 0.999 108 I CA -0.829 60.439 61.300 -0.053 0.000 1.124 108 I CB 2.060 40.026 38.000 -0.057 0.000 1.289 108 I HN 0.162 nan 8.210 nan 0.000 0.441 109 K N 2.648 123.031 120.400 -0.028 0.000 2.116 109 K HA -0.041 4.278 4.320 -0.003 0.000 0.203 109 K C 0.283 176.886 176.600 0.006 0.000 1.052 109 K CA 0.775 57.058 56.287 -0.006 0.000 0.952 109 K CB -0.271 32.235 32.500 0.009 0.000 0.729 109 K HN 0.614 nan 8.250 nan 0.000 0.446 110 D N 1.699 122.098 120.400 -0.002 0.000 2.401 110 D HA 0.011 4.650 4.640 -0.003 0.000 0.254 110 D C -1.771 174.526 176.300 -0.004 0.000 1.192 110 D CA -1.558 52.445 54.000 0.006 0.000 0.885 110 D CB 1.413 42.213 40.800 -0.000 0.000 1.147 110 D HN -0.180 nan 8.370 nan 0.000 0.478 111 P HA -0.214 nan 4.420 nan 0.000 0.215 111 P C 0.887 178.178 177.300 -0.014 0.000 1.163 111 P CA 1.636 64.740 63.100 0.005 0.000 0.894 111 P CB 0.164 31.884 31.700 0.032 0.000 0.791 112 K N -0.245 120.150 120.400 -0.007 0.000 2.057 112 K HA -0.117 4.202 4.320 -0.003 0.000 0.206 112 K C 2.064 178.645 176.600 -0.031 0.000 1.050 112 K CA 1.375 57.653 56.287 -0.016 0.000 0.935 112 K CB -0.255 32.242 32.500 -0.006 0.000 0.715 112 K HN 0.156 nan 8.250 nan 0.000 0.439 113 K N 0.600 120.982 120.400 -0.030 0.000 2.155 113 K HA 0.013 4.331 4.320 -0.003 0.000 0.203 113 K C 1.179 177.744 176.600 -0.059 0.000 1.052 113 K CA 0.370 56.633 56.287 -0.039 0.000 0.948 113 K CB 0.013 32.495 32.500 -0.030 0.000 0.728 113 K HN 0.094 nan 8.250 nan 0.000 0.448 117 A N 0.741 123.508 122.820 -0.087 0.000 1.902 117 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 117 A C 2.122 179.653 177.584 -0.089 0.000 1.181 117 A CA 2.851 54.842 52.037 -0.078 0.000 0.623 117 A CB -0.956 17.999 19.000 -0.074 0.000 0.818 117 A HN 0.448 nan 8.150 nan 0.000 0.443 118 T N -0.087 114.368 114.554 -0.164 0.000 2.708 118 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 118 T C 2.101 176.706 174.700 -0.158 0.000 1.037 118 T CA 1.784 63.735 62.100 -0.247 0.000 1.146 118 T CB -0.260 68.229 68.868 -0.633 0.000 0.865 118 T HN 0.626 nan 8.240 nan 0.000 0.435 119 Q N 0.621 120.317 119.800 -0.174 0.000 2.046 119 Q HA -0.104 4.234 4.340 -0.003 0.000 0.200 119 Q C 2.634 178.650 176.000 0.026 0.000 0.975 119 Q CA 1.250 57.025 55.803 -0.046 0.000 0.836 119 Q CB -0.160 28.543 28.738 -0.058 0.000 0.896 119 Q HN 0.592 nan 8.270 nan 0.000 0.428 120 Q N -0.410 119.382 119.800 -0.013 0.000 2.096 120 Q HA -0.159 4.180 4.340 -0.003 0.000 0.204 120 Q C 2.134 178.131 176.000 -0.006 0.000 0.982 120 Q CA 1.309 57.104 55.803 -0.014 0.000 0.850 120 Q CB -0.301 28.416 28.738 -0.035 0.000 0.901 120 Q HN 0.495 nan 8.270 nan 0.000 0.422 121 G N 0.066 108.868 108.800 0.005 0.000 2.433 121 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.216 121 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.216 121 G C 1.018 175.873 174.900 -0.076 0.000 1.186 121 G CA 0.504 45.572 45.100 -0.054 0.000 0.779 121 G HN 0.211 nan 8.290 nan 0.000 0.543 122 F N 1.216 121.152 119.950 -0.023 0.000 2.161 122 F HA -0.007 4.518 4.527 -0.003 0.000 0.300 122 F C 2.576 178.424 175.800 0.080 0.000 1.089 122 F CA 1.677 59.778 58.000 0.168 0.000 1.282 122 F CB -0.095 39.097 39.000 0.320 0.000 1.010 122 F HN 0.110 nan 8.300 nan 0.000 0.485 123 K N 0.549 121.050 120.400 0.169 0.000 2.001 123 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 123 K C 2.313 178.905 176.600 -0.014 0.000 1.048 123 K CA 1.544 57.873 56.287 0.071 0.000 0.932 123 K CB -0.206 32.313 32.500 0.032 0.000 0.715 123 K HN 0.122 nan 8.250 nan 0.000 0.437 124 K N 0.610 120.967 120.400 -0.072 0.000 2.025 124 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 124 K C 1.944 178.427 176.600 -0.196 0.000 1.049 124 K CA 1.453 57.672 56.287 -0.113 0.000 0.933 124 K CB 0.137 32.569 32.500 -0.113 0.000 0.714 124 K HN 0.074 nan 8.250 nan 0.000 0.438 125 K N -0.870 119.293 120.400 -0.396 0.000 2.137 125 K HA -0.020 4.298 4.320 -0.003 0.000 0.202 125 K C 1.191 177.458 176.600 -0.554 0.000 1.052 125 K CA 0.908 56.808 56.287 -0.645 0.000 0.961 125 K CB 0.234 32.035 32.500 -1.165 0.000 0.741 125 K HN 0.127 nan 8.250 nan 0.000 0.452 126 F N 0.034 119.951 119.950 -0.056 0.000 2.746 126 F HA 0.171 4.696 4.527 -0.003 0.000 0.320 126 F C -0.150 175.656 175.800 0.010 0.000 1.097 126 F CA -1.014 56.964 58.000 -0.037 0.000 1.195 126 F CB 0.044 39.001 39.000 -0.071 0.000 1.056 126 F HN -0.052 nan 8.300 nan 0.000 0.562 127 D N 1.694 122.176 120.400 0.138 0.000 2.708 127 D HA -0.218 4.420 4.640 -0.003 0.000 0.236 127 D C -0.206 176.185 176.300 0.153 0.000 1.146 127 D CA 0.795 54.859 54.000 0.107 0.000 0.662 127 D CB -0.752 40.092 40.800 0.073 0.000 1.059 127 D HN 0.493 nan 8.370 nan 0.000 0.428 128 Q N -0.696 119.246 119.800 0.237 0.000 2.399 128 Q HA 0.630 4.968 4.340 -0.003 0.000 0.276 128 Q C -0.525 175.609 176.000 0.223 0.000 1.098 128 Q CA -0.886 55.082 55.803 0.274 0.000 0.827 128 Q CB 1.985 31.001 28.738 0.463 0.000 1.386 128 Q HN 0.088 nan 8.270 nan 0.000 0.443 129 T N 1.643 116.258 114.554 0.102 0.000 2.756 129 T HA 0.342 4.690 4.350 -0.003 0.000 0.290 129 T C -1.209 173.434 174.700 -0.095 0.000 0.985 129 T CA -0.279 61.757 62.100 -0.107 0.000 0.955 129 T CB 0.053 68.652 68.868 -0.448 0.000 0.930 129 T HN 0.312 nan 8.240 nan 0.000 0.451 130 F N 4.499 124.318 119.950 -0.218 0.000 2.390 130 F HA 0.494 5.020 4.527 -0.002 0.000 0.361 130 F C -0.237 175.406 175.800 -0.262 0.000 1.124 130 F CA -1.140 56.685 58.000 -0.292 0.000 1.149 130 F CB 0.104 38.795 39.000 -0.515 0.000 1.160 130 F HN 0.493 nan 8.300 nan 0.000 0.501 131 F N 3.392 123.204 119.950 -0.230 0.000 2.440 131 F HA 0.088 4.613 4.527 -0.003 0.000 0.323 131 F C 1.014 176.731 175.800 -0.139 0.000 1.192 131 F CA -0.432 57.455 58.000 -0.188 0.000 1.252 131 F CB 0.249 39.069 39.000 -0.301 0.000 1.214 131 F HN 0.399 nan 8.300 nan 0.000 0.578 132 D N 0.448 120.882 120.400 0.057 0.000 2.443 132 D HA -0.069 4.569 4.640 -0.003 0.000 0.234 132 D C 0.072 176.310 176.300 -0.103 0.000 1.172 132 D CA 0.170 54.167 54.000 -0.004 0.000 0.878 132 D CB 0.576 41.374 40.800 -0.002 0.000 1.204 132 D HN 0.354 nan 8.370 nan 0.000 0.453 133 S N 0.885 116.520 115.700 -0.108 0.000 2.558 133 S HA -0.070 4.398 4.470 -0.003 0.000 0.288 133 S C 1.023 175.493 174.600 -0.217 0.000 1.318 133 S CA -0.290 57.788 58.200 -0.204 0.000 1.056 133 S CB 0.153 63.283 63.200 -0.116 0.000 0.853 133 S HN 0.281 nan 8.310 nan 0.000 0.505 134 Y N 3.186 123.368 120.300 -0.197 0.000 2.298 134 Y HA 0.001 4.549 4.550 -0.003 0.000 0.287 134 Y C 2.243 178.130 175.900 -0.023 0.000 1.164 134 Y CA 1.308 59.332 58.100 -0.126 0.000 1.229 134 Y CB -0.468 37.928 38.460 -0.107 0.000 0.977 134 Y HN 0.971 nan 8.280 nan 0.000 0.538 135 G N -1.690 107.162 108.800 0.088 0.000 2.227 135 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.168 135 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.168 135 G C -0.052 174.975 174.900 0.212 0.000 1.006 135 G CA -0.189 44.990 45.100 0.132 0.000 0.684 135 G HN 0.358 nan 8.290 nan 0.000 0.489 136 F N 0.146 120.172 119.950 0.127 0.000 2.575 136 F HA 0.943 5.468 4.527 -0.003 0.000 0.330 136 F C -0.074 175.826 175.800 0.167 0.000 1.056 136 F CA -1.431 56.643 58.000 0.123 0.000 0.964 136 F CB 1.641 40.697 39.000 0.092 0.000 1.258 136 F HN 0.551 nan 8.300 nan 0.000 0.484 137 A N 1.910 124.937 122.820 0.344 0.000 2.355 137 A HA 0.568 4.886 4.320 -0.003 0.000 0.317 137 A C -1.548 176.275 177.584 0.398 0.000 1.094 137 A CA -0.778 51.437 52.037 0.297 0.000 0.764 137 A CB 1.114 20.257 19.000 0.239 0.000 1.230 137 A HN 0.768 nan 8.150 nan 0.000 0.448 138 N N 1.517 120.439 118.700 0.370 0.000 2.621 138 N HA 0.456 5.195 4.740 -0.003 0.000 0.237 138 N C -0.950 174.558 175.510 -0.003 0.000 0.997 138 N CA 0.203 53.363 53.050 0.183 0.000 0.918 138 N CB 1.141 39.668 38.487 0.067 0.000 1.122 138 N HN 0.669 nan 8.380 nan 0.000 0.510 139 T N 2.127 116.702 114.554 0.034 0.000 2.906 139 T HA 0.357 4.705 4.350 -0.003 0.000 0.295 139 T C -0.779 173.791 174.700 -0.217 0.000 1.075 139 T CA -0.368 61.641 62.100 -0.153 0.000 1.005 139 T CB 0.356 69.270 68.868 0.077 0.000 1.136 139 T HN 0.167 nan 8.240 nan 0.000 0.498 140 Y N 1.530 121.396 120.300 -0.723 0.000 2.712 140 Y HA 0.431 4.980 4.550 -0.003 0.000 0.333 140 Y C 0.809 176.190 175.900 -0.865 0.000 1.225 140 Y CA -0.450 57.035 58.100 -1.025 0.000 1.499 140 Y CB -0.096 37.485 38.460 -1.466 0.000 1.288 140 Y HN 0.798 nan 8.280 nan 0.000 0.575 141 A N 4.231 126.752 122.820 -0.498 0.000 2.540 141 A HA 0.627 4.945 4.320 -0.003 0.000 0.297 141 A C -1.154 176.221 177.584 -0.349 0.000 1.056 141 A CA -0.844 51.054 52.037 -0.233 0.000 0.700 141 A CB 0.506 19.494 19.000 -0.020 0.000 1.280 141 A HN 0.434 nan 8.150 nan 0.000 0.398 145 T N -0.846 113.737 114.554 0.049 0.000 2.828 145 T HA 0.366 4.714 4.350 -0.003 0.000 0.290 145 T C 1.123 175.844 174.700 0.034 0.000 1.019 145 T CA 0.249 62.373 62.100 0.040 0.000 1.031 145 T CB 1.107 69.986 68.868 0.017 0.000 1.001 145 T HN 1.393 nan 8.240 nan 0.000 0.531 146 K N 0.660 121.076 120.400 0.026 0.000 2.152 146 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 146 K C 1.621 178.216 176.600 -0.009 0.000 1.048 146 K CA 1.719 58.015 56.287 0.015 0.000 0.933 146 K CB -0.268 32.240 32.500 0.014 0.000 0.721 146 K HN 0.630 nan 8.250 nan 0.000 0.447 147 E N 0.848 121.037 120.200 -0.019 0.000 2.072 147 E HA -0.083 4.266 4.350 -0.003 0.000 0.191 147 E C 2.028 178.586 176.600 -0.069 0.000 0.985 147 E CA 1.808 58.178 56.400 -0.049 0.000 0.801 147 E CB -0.352 29.319 29.700 -0.047 0.000 0.750 147 E HN 0.346 nan 8.360 nan 0.000 0.452 148 T N 0.423 114.969 114.554 -0.013 0.000 2.777 148 T HA -0.110 4.239 4.350 -0.003 0.000 0.266 148 T C 1.953 176.680 174.700 0.045 0.000 1.040 148 T CA 1.217 63.344 62.100 0.046 0.000 1.141 148 T CB -0.373 68.566 68.868 0.118 0.000 0.868 148 T HN 0.275 nan 8.240 nan 0.000 0.444 149 A N 1.643 124.482 122.820 0.032 0.000 1.940 149 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 149 A C 2.178 179.728 177.584 -0.057 0.000 1.176 149 A CA 2.169 54.222 52.037 0.028 0.000 0.631 149 A CB -0.490 18.537 19.000 0.045 0.000 0.814 149 A HN 0.392 nan 8.150 nan 0.000 0.446 150 K N 0.186 120.520 120.400 -0.109 0.000 2.103 150 K HA -0.053 4.265 4.320 -0.003 0.000 0.204 150 K C 1.993 178.325 176.600 -0.447 0.000 1.052 150 K CA 1.833 58.002 56.287 -0.196 0.000 0.945 150 K CB -0.250 32.177 32.500 -0.121 0.000 0.722 150 K HN 0.436 nan 8.250 nan 0.000 0.443 151 K N -1.000 119.138 120.400 -0.438 0.000 2.057 151 K HA -0.143 4.176 4.320 -0.003 0.000 0.207 151 K C 0.772 176.840 176.600 -0.887 0.000 1.049 151 K CA 1.507 57.385 56.287 -0.683 0.000 0.931 151 K CB -0.050 31.963 32.500 -0.812 0.000 0.714 151 K HN 0.206 nan 8.250 nan 0.000 0.440 152 Y N -0.296 119.747 120.300 -0.430 0.000 2.507 152 Y HA 0.171 4.720 4.550 -0.003 0.000 0.254 152 Y C -0.682 175.116 175.900 -0.170 0.000 1.171 152 Y CA -0.351 57.493 58.100 -0.427 0.000 1.238 152 Y CB -0.117 38.034 38.460 -0.514 0.000 1.148 152 Y HN 0.169 nan 8.280 nan 0.000 0.525 153 H N -0.293 118.802 119.070 0.042 0.000 2.591 153 H HA -0.170 4.385 4.556 -0.003 0.000 0.325 153 H C -0.817 174.566 175.328 0.090 0.000 1.096 153 H CA 0.224 56.306 56.048 0.058 0.000 1.108 153 H CB -1.874 27.920 29.762 0.053 0.000 1.590 153 H HN 0.266 nan 8.280 nan 0.000 0.399 154 L N 1.109 122.419 121.223 0.144 0.000 2.264 154 L HA 0.239 4.577 4.340 -0.003 0.000 0.289 154 L C 1.108 178.054 176.870 0.127 0.000 1.044 154 L CA -0.219 54.704 54.840 0.138 0.000 0.807 154 L CB 1.329 43.462 42.059 0.123 0.000 1.192 154 L HN 0.414 nan 8.230 nan 0.000 0.425 155 E N 0.788 121.067 120.200 0.130 0.000 2.441 155 E HA 0.090 4.439 4.350 -0.003 0.000 0.207 155 E C 0.466 177.150 176.600 0.141 0.000 0.803 155 E CA 0.480 56.956 56.400 0.126 0.000 1.240 155 E CB 1.290 31.060 29.700 0.117 0.000 1.233 155 E HN 0.735 nan 8.360 nan 0.000 0.590 156 T N -2.307 112.335 114.554 0.147 0.000 2.926 156 T HA 0.403 4.751 4.350 -0.003 0.000 0.289 156 T C 1.401 176.201 174.700 0.166 0.000 1.054 156 T CA -0.594 61.611 62.100 0.176 0.000 1.015 156 T CB 1.751 70.732 68.868 0.187 0.000 1.167 156 T HN -0.246 nan 8.240 nan 0.000 0.526 157 V N 1.280 121.305 119.914 0.185 0.000 2.343 157 V HA -0.141 3.977 4.120 -0.003 0.000 0.247 157 V C 2.945 179.108 176.094 0.115 0.000 1.051 157 V CA 2.328 64.660 62.300 0.054 0.000 1.036 157 V CB -1.118 30.572 31.823 -0.222 0.000 0.654 157 V HN 1.011 nan 8.190 nan 0.000 0.451 158 S N -0.217 115.646 115.700 0.273 0.000 2.419 158 S HA -0.204 4.264 4.470 -0.003 0.000 0.233 158 S C 1.644 176.280 174.600 0.060 0.000 1.016 158 S CA 1.265 59.648 58.200 0.305 0.000 0.974 158 S CB -0.424 62.964 63.200 0.312 0.000 0.786 158 S HN 0.617 nan 8.310 nan 0.000 0.492 159 D N 1.428 121.862 120.400 0.056 0.000 2.309 159 D HA -0.021 4.617 4.640 -0.003 0.000 0.212 159 D C 1.544 177.810 176.300 -0.057 0.000 0.968 159 D CA 0.569 54.587 54.000 0.031 0.000 0.882 159 D CB -0.206 40.655 40.800 0.101 0.000 0.918 159 D HN 0.379 nan 8.370 nan 0.000 0.503 160 L N 0.438 121.535 121.223 -0.210 0.000 2.376 160 L HA -0.042 4.297 4.340 -0.003 0.000 0.219 160 L C 2.495 178.814 176.870 -0.918 0.000 1.133 160 L CA 0.385 54.961 54.840 -0.441 0.000 0.816 160 L CB -0.335 41.477 42.059 -0.410 0.000 0.933 160 L HN -0.055 nan 8.230 nan 0.000 0.449 161 A N 1.701 123.881 122.820 -1.066 0.000 1.903 161 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 161 A C 2.327 179.489 177.584 -0.704 0.000 1.191 161 A CA 2.343 53.696 52.037 -1.139 0.000 0.638 161 A CB -0.451 18.278 19.000 -0.452 0.000 0.823 161 A HN 0.570 nan 8.150 nan 0.000 0.451 162 K N -2.021 118.000 120.400 -0.632 0.000 2.418 162 K HA -0.020 4.298 4.320 -0.003 0.000 0.195 162 K C 0.980 177.184 176.600 -0.660 0.000 1.035 162 K CA 1.117 57.042 56.287 -0.603 0.000 1.003 162 K CB -0.153 32.020 32.500 -0.546 0.000 0.793 162 K HN 0.653 nan 8.250 nan 0.000 0.494 163 H N 0.730 119.598 119.070 -0.338 0.000 2.750 163 H HA 0.102 4.656 4.556 -0.003 0.000 0.263 163 H C 2.107 177.213 175.328 -0.370 0.000 0.964 163 H CA 0.864 56.694 56.048 -0.364 0.000 1.205 163 H CB 0.582 29.982 29.762 -0.603 0.000 1.454 163 H HN 0.331 nan 8.280 nan 0.000 0.503 164 S N 2.057 117.527 115.700 -0.383 0.000 2.400 164 S HA -0.223 4.245 4.470 -0.003 0.000 0.232 164 S C 1.980 176.453 174.600 -0.210 0.000 1.025 164 S CA 1.421 59.352 58.200 -0.448 0.000 0.993 164 S CB -0.284 62.364 63.200 -0.920 0.000 0.808 164 S HN 0.596 nan 8.310 nan 0.000 0.478 165 K N 1.178 121.487 120.400 -0.152 0.000 2.281 165 K HA -0.073 4.245 4.320 -0.003 0.000 0.203 165 K C 0.647 177.251 176.600 0.007 0.000 1.046 165 K CA 1.660 57.921 56.287 -0.043 0.000 0.938 165 K CB -0.255 32.219 32.500 -0.043 0.000 0.737 165 K HN 0.295 nan 8.250 nan 0.000 0.458 166 D N 0.517 120.913 120.400 -0.006 0.000 2.402 166 D HA 0.193 4.831 4.640 -0.003 0.000 0.216 166 D C -0.005 176.322 176.300 0.045 0.000 1.128 166 D CA 0.050 54.066 54.000 0.027 0.000 0.833 166 D CB 0.426 41.245 40.800 0.032 0.000 0.971 166 D HN 0.183 nan 8.370 nan 0.000 0.503 167 L N 0.379 121.652 121.223 0.083 0.000 2.322 167 L HA 0.489 4.827 4.340 -0.003 0.000 0.269 167 L C 0.332 177.326 176.870 0.207 0.000 1.012 167 L CA -0.889 54.034 54.840 0.139 0.000 0.815 167 L CB 1.954 44.122 42.059 0.181 0.000 1.295 167 L HN -0.434 nan 8.230 nan 0.000 0.438 168 R N 1.711 122.273 120.500 0.103 0.000 2.295 168 R HA 0.512 4.850 4.340 -0.003 0.000 0.324 168 R C -1.086 175.146 176.300 -0.114 0.000 0.968 168 R CA -0.712 55.398 56.100 0.018 0.000 0.837 168 R CB 1.639 31.933 30.300 -0.010 0.000 1.133 168 R HN 0.269 nan 8.270 nan 0.000 0.450 169 L N 2.017 123.074 121.223 -0.276 0.000 2.309 169 L HA 0.656 4.995 4.340 -0.003 0.000 0.282 169 L C -0.035 176.617 176.870 -0.363 0.000 1.036 169 L CA 0.087 54.609 54.840 -0.530 0.000 0.806 169 L CB 1.768 43.177 42.059 -1.083 0.000 1.220 169 L HN 0.688 nan 8.230 nan 0.000 0.429 173 S N 1.329 117.028 115.700 -0.003 0.000 2.420 173 S HA -0.240 4.228 4.470 -0.003 0.000 0.237 173 S C 1.886 176.536 174.600 0.084 0.000 1.023 173 S CA 1.676 59.895 58.200 0.031 0.000 0.991 173 S CB -0.484 62.725 63.200 0.015 0.000 0.792 173 S HN 0.550 nan 8.310 nan 0.000 0.488 174 S N -0.797 114.975 115.700 0.120 0.000 2.453 174 S HA 0.016 4.484 4.470 -0.003 0.000 0.231 174 S C 0.544 175.285 174.600 0.236 0.000 1.005 174 S CA -0.082 58.212 58.200 0.158 0.000 0.949 174 S CB -0.710 62.591 63.200 0.169 0.000 0.774 174 S HN 0.712 nan 8.310 nan 0.000 0.510 181 D N -0.116 120.354 120.400 0.118 0.000 2.368 181 D HA 0.583 5.221 4.640 -0.003 0.000 0.218 181 D C 1.197 177.722 176.300 0.375 0.000 1.112 181 D CA 0.816 54.916 54.000 0.167 0.000 0.834 181 D CB 0.696 41.575 40.800 0.132 0.000 0.953 181 D HN 0.770 nan 8.370 nan 0.000 0.505 182 G N -1.574 107.265 108.800 0.065 0.000 2.857 182 G HA2 0.349 4.307 3.960 -0.003 0.000 0.217 182 G HA3 0.349 4.307 3.960 -0.003 0.000 0.217 182 G C 0.632 175.049 174.900 -0.805 0.000 1.357 182 G CA 0.014 44.705 45.100 -0.682 0.000 1.033 182 G HN 0.101 nan 8.290 nan 0.000 0.571 183 Y N 0.434 119.911 120.300 -1.373 0.000 2.165 183 Y HA -0.114 4.434 4.550 -0.003 0.000 0.286 183 Y C 2.837 178.607 175.900 -0.216 0.000 1.155 183 Y CA 2.358 59.971 58.100 -0.813 0.000 1.164 183 Y CB 0.019 38.212 38.460 -0.445 0.000 0.978 183 Y HN 0.401 nan 8.280 nan 0.000 0.513 184 E N -0.312 119.735 120.200 -0.254 0.000 2.038 184 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 184 E C 2.524 179.022 176.600 -0.171 0.000 1.000 184 E CA 1.282 57.545 56.400 -0.229 0.000 0.803 184 E CB -1.131 28.497 29.700 -0.119 0.000 0.750 184 E HN 0.578 nan 8.360 nan 0.000 0.448 185 G N 0.605 109.375 108.800 -0.050 0.000 2.440 185 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.218 185 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.218 185 G C 1.539 176.403 174.900 -0.060 0.000 1.154 185 G CA 0.752 45.903 45.100 0.085 0.000 0.767 185 G HN 0.297 nan 8.290 nan 0.000 0.552 186 F N 1.585 121.280 119.950 -0.425 0.000 2.102 186 F HA -0.008 4.517 4.527 -0.003 0.000 0.298 186 F C 2.661 178.176 175.800 -0.474 0.000 1.105 186 F CA 1.954 59.488 58.000 -0.776 0.000 1.239 186 F CB -0.102 38.700 39.000 -0.329 0.000 0.991 186 F HN 0.040 nan 8.300 nan 0.000 0.474 187 K N 0.312 120.442 120.400 -0.450 0.000 2.097 187 K HA -0.183 4.136 4.320 -0.003 0.000 0.206 187 K C 2.060 178.387 176.600 -0.456 0.000 1.049 187 K CA 1.767 57.740 56.287 -0.524 0.000 0.933 187 K CB -0.187 32.053 32.500 -0.434 0.000 0.717 187 K HN 0.319 nan 8.250 nan 0.000 0.442 188 K N 0.657 120.856 120.400 -0.335 0.000 2.025 188 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 188 K C 2.184 178.622 176.600 -0.270 0.000 1.049 188 K CA 1.504 57.648 56.287 -0.238 0.000 0.933 188 K CB -0.012 32.401 32.500 -0.145 0.000 0.714 188 K HN 0.065 nan 8.250 nan 0.000 0.438 189 E N 0.237 120.240 120.200 -0.328 0.000 2.028 189 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 189 E C 1.561 177.844 176.600 -0.528 0.000 0.988 189 E CA 1.468 57.659 56.400 -0.347 0.000 0.799 189 E CB -0.130 29.430 29.700 -0.233 0.000 0.755 189 E HN 0.296 nan 8.360 nan 0.000 0.447 190 Y N -0.899 118.947 120.300 -0.757 0.000 2.490 190 Y HA 0.213 4.761 4.550 -0.003 0.000 0.285 190 Y C 1.611 177.160 175.900 -0.585 0.000 1.117 190 Y CA 1.014 58.639 58.100 -0.792 0.000 1.262 190 Y CB 0.706 38.292 38.460 -1.457 0.000 1.043 190 Y HN 0.293 nan 8.280 nan 0.000 0.553 191 G N 0.009 108.543 108.800 -0.442 0.000 2.143 191 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.249 191 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.249 191 G C -0.074 174.770 174.900 -0.093 0.000 0.981 191 G CA 0.373 45.345 45.100 -0.213 0.000 0.665 191 G HN 0.403 nan 8.290 nan 0.000 0.528 192 F N -1.424 118.398 119.950 -0.214 0.000 2.675 192 F HA 0.914 5.439 4.527 -0.003 0.000 0.324 192 F C -0.607 175.102 175.800 -0.151 0.000 1.106 192 F CA -1.759 56.125 58.000 -0.193 0.000 0.970 192 F CB 1.201 40.062 39.000 -0.233 0.000 1.385 192 F HN 0.002 nan 8.300 nan 0.000 0.489 193 D N -0.417 120.068 120.400 0.143 0.000 2.531 193 D HA 0.526 5.164 4.640 -0.003 0.000 0.244 193 D C -1.756 174.577 176.300 0.054 0.000 1.090 193 D CA -0.535 53.558 54.000 0.155 0.000 0.989 193 D CB 2.240 43.109 40.800 0.116 0.000 1.433 193 D HN 0.390 nan 8.370 nan 0.000 0.492 194 F N -0.315 119.843 119.950 0.348 0.000 2.458 194 F HA 0.421 4.946 4.527 -0.003 0.000 0.330 194 F C 1.677 177.560 175.800 0.139 0.000 1.082 194 F CA -0.506 57.624 58.000 0.218 0.000 0.995 194 F CB 2.075 41.184 39.000 0.182 0.000 1.170 194 F HN 0.459 nan 8.300 nan 0.000 0.478 195 G N 0.743 109.694 108.800 0.252 0.000 2.422 195 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.218 195 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.218 195 G C 0.163 175.148 174.900 0.142 0.000 1.146 195 G CA 0.820 46.011 45.100 0.151 0.000 0.769 195 G HN 0.520 nan 8.290 nan 0.000 0.547 196 T N -0.653 113.995 114.554 0.157 0.000 2.916 196 T HA 0.498 4.847 4.350 -0.003 0.000 0.298 196 T C -0.827 173.904 174.700 0.053 0.000 1.031 196 T CA -0.418 61.734 62.100 0.087 0.000 0.993 196 T CB 2.406 71.300 68.868 0.043 0.000 1.045 196 T HN 0.483 nan 8.240 nan 0.000 0.454 197 V N 1.047 120.960 119.914 -0.001 0.000 2.628 197 V HA 0.832 4.950 4.120 -0.003 0.000 0.306 197 V C -0.478 175.550 176.094 -0.110 0.000 1.045 197 V CA -1.173 61.056 62.300 -0.119 0.000 0.905 197 V CB 1.872 33.562 31.823 -0.221 0.000 0.997 197 V HN 0.894 nan 8.190 nan 0.000 0.436 198 R N 4.180 124.589 120.500 -0.152 0.000 2.487 198 R HA 0.575 4.914 4.340 -0.003 0.000 0.288 198 R C -2.697 173.522 176.300 -0.135 0.000 1.394 198 R CA -1.295 54.733 56.100 -0.119 0.000 1.155 198 R CB 1.473 31.706 30.300 -0.110 0.000 1.156 198 R HN 0.776 nan 8.270 nan 0.000 0.553 202 I N 2.573 123.106 120.570 -0.062 0.000 2.361 202 I HA -0.078 4.090 4.170 -0.003 0.000 0.251 202 I C 1.470 177.550 176.117 -0.062 0.000 1.133 202 I CA 2.139 63.362 61.300 -0.128 0.000 1.413 202 I CB 0.147 38.091 38.000 -0.093 0.000 1.073 202 I HN 0.913 nan 8.210 nan 0.000 0.424 203 G N 0.589 109.433 108.800 0.072 0.000 2.479 203 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.220 203 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.220 203 G C 1.284 176.266 174.900 0.138 0.000 1.115 203 G CA 0.453 45.657 45.100 0.173 0.000 0.757 203 G HN 0.325 nan 8.290 nan 0.000 0.560 204 L N 1.061 122.287 121.223 0.005 0.000 2.567 204 L HA 0.144 4.482 4.340 -0.003 0.000 0.225 204 L C 2.785 179.585 176.870 -0.118 0.000 1.119 204 L CA 0.428 55.258 54.840 -0.016 0.000 0.871 204 L CB 0.285 42.327 42.059 -0.028 0.000 1.036 204 L HN 0.205 nan 8.230 nan 0.000 0.459 205 V N -3.697 116.013 119.914 -0.340 0.000 2.515 205 V HA -0.246 3.872 4.120 -0.003 0.000 0.250 205 V C 2.235 178.093 176.094 -0.392 0.000 1.058 205 V CA 1.320 63.341 62.300 -0.464 0.000 1.064 205 V CB -1.152 30.288 31.823 -0.639 0.000 0.675 205 V HN 0.313 nan 8.190 nan 0.000 0.461 206 Y N 1.532 121.833 120.300 0.001 0.000 2.163 206 Y HA -0.035 4.514 4.550 -0.003 0.000 0.288 206 Y C 2.648 178.648 175.900 0.166 0.000 1.136 206 Y CA 1.573 59.721 58.100 0.080 0.000 1.147 206 Y CB -0.895 37.605 38.460 0.066 0.000 0.987 206 Y HN 0.234 nan 8.280 nan 0.000 0.509 207 D N 0.064 120.640 120.400 0.294 0.000 2.117 207 D HA -0.155 4.484 4.640 -0.003 0.000 0.197 207 D C 2.289 178.590 176.300 0.002 0.000 0.987 207 D CA 1.422 55.507 54.000 0.142 0.000 0.829 207 D CB -0.383 40.501 40.800 0.141 0.000 0.961 207 D HN 0.360 nan 8.370 nan 0.000 0.460 208 A N 1.053 123.859 122.820 -0.024 0.000 1.908 208 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 208 A C 2.187 179.732 177.584 -0.064 0.000 1.181 208 A CA 0.975 52.976 52.037 -0.061 0.000 0.627 208 A CB -0.684 18.261 19.000 -0.092 0.000 0.818 208 A HN 0.177 nan 8.150 nan 0.000 0.445 209 L N 0.380 121.568 121.223 -0.059 0.000 2.017 209 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 209 L C 2.072 178.917 176.870 -0.042 0.000 1.073 209 L CA 2.388 57.203 54.840 -0.042 0.000 0.745 209 L CB -0.907 41.138 42.059 -0.023 0.000 0.894 209 L HN 0.495 nan 8.230 nan 0.000 0.432 210 N N -1.134 117.528 118.700 -0.064 0.000 2.223 210 N HA -0.164 4.575 4.740 -0.003 0.000 0.185 210 N C 1.338 176.745 175.510 -0.172 0.000 1.016 210 N CA 1.641 54.577 53.050 -0.191 0.000 0.863 210 N CB -0.058 38.103 38.487 -0.544 0.000 0.983 210 N HN 0.570 nan 8.380 nan 0.000 0.429 211 T N -3.033 111.446 114.554 -0.126 0.000 3.145 211 T HA 0.248 4.596 4.350 -0.003 0.000 0.255 211 T C -0.116 174.545 174.700 -0.065 0.000 1.039 211 T CA -0.221 61.820 62.100 -0.098 0.000 0.928 211 T CB -0.290 68.526 68.868 -0.086 0.000 1.029 211 T HN 0.285 nan 8.240 nan 0.000 0.554 212 E N 0.432 120.598 120.200 -0.057 0.000 2.694 212 E HA -0.202 4.146 4.350 -0.003 0.000 0.272 212 E C 0.579 177.159 176.600 -0.033 0.000 1.040 212 E CA 0.540 56.918 56.400 -0.037 0.000 0.809 212 E CB -1.348 28.334 29.700 -0.030 0.000 1.389 212 E HN 0.598 nan 8.360 nan 0.000 0.413 213 K N -0.133 120.241 120.400 -0.043 0.000 2.356 213 K HA 0.205 4.523 4.320 -0.003 0.000 0.195 213 K C 0.747 177.317 176.600 -0.050 0.000 1.037 213 K CA 0.550 56.811 56.287 -0.043 0.000 1.014 213 K CB 0.541 33.013 32.500 -0.047 0.000 0.815 213 K HN 0.124 nan 8.250 nan 0.000 0.507 214 L N -0.151 121.039 121.223 -0.056 0.000 2.350 214 L HA 0.255 4.594 4.340 -0.003 0.000 0.260 214 L C -0.014 176.832 176.870 -0.040 0.000 1.015 214 L CA -0.722 54.077 54.840 -0.068 0.000 0.821 214 L CB 2.127 44.118 42.059 -0.113 0.000 1.370 214 L HN -0.095 nan 8.230 nan 0.000 0.416 215 D N -0.021 120.362 120.400 -0.028 0.000 2.379 215 D HA 0.148 4.786 4.640 -0.003 0.000 0.218 215 D C -0.067 176.238 176.300 0.007 0.000 1.006 215 D CA 1.000 55.008 54.000 0.013 0.000 0.893 215 D CB 1.467 42.295 40.800 0.046 0.000 1.019 215 D HN 0.094 nan 8.370 nan 0.000 0.503 216 V N 0.464 120.350 119.914 -0.047 0.000 2.925 216 V HA 0.733 4.851 4.120 -0.003 0.000 0.311 216 V C -0.774 175.217 176.094 -0.172 0.000 1.104 216 V CA -1.102 61.164 62.300 -0.056 0.000 0.954 216 V CB 2.146 33.968 31.823 -0.002 0.000 1.022 216 V HN 0.105 nan 8.190 nan 0.000 0.427 217 A N 3.004 125.722 122.820 -0.170 0.000 2.435 217 A HA 0.889 5.207 4.320 -0.003 0.000 0.304 217 A C -1.416 175.902 177.584 -0.444 0.000 1.064 217 A CA -0.618 51.224 52.037 -0.325 0.000 0.727 217 A CB 1.679 20.470 19.000 -0.348 0.000 1.284 217 A HN 0.933 nan 8.150 nan 0.000 0.415 218 L N 2.679 123.474 121.223 -0.715 0.000 2.270 218 L HA 0.659 4.997 4.340 -0.003 0.000 0.286 218 L C 0.481 176.791 176.870 -0.933 0.000 1.059 218 L CA 0.530 54.718 54.840 -1.087 0.000 0.839 218 L CB 0.416 41.526 42.059 -1.582 0.000 1.221 218 L HN 0.843 nan 8.230 nan 0.000 0.431 219 G N 2.653 111.054 108.800 -0.665 0.000 3.016 219 G HA2 0.357 4.316 3.960 -0.003 0.000 0.270 219 G HA3 0.357 4.316 3.960 -0.003 0.000 0.270 219 G C -1.582 173.148 174.900 -0.283 0.000 1.352 219 G CA -0.543 44.295 45.100 -0.437 0.000 1.060 219 G HN 0.293 nan 8.290 nan 0.000 0.538 220 Y N 0.451 120.807 120.300 0.094 0.000 2.313 220 Y HA 0.256 4.805 4.550 -0.003 0.000 0.332 220 Y C 1.988 177.888 175.900 0.000 0.000 1.071 220 Y CA 0.190 58.300 58.100 0.016 0.000 1.169 220 Y CB 1.983 40.438 38.460 -0.009 0.000 1.192 220 Y HN 0.516 nan 8.280 nan 0.000 0.487 221 S N -0.746 115.037 115.700 0.139 0.000 2.500 221 S HA -0.151 4.317 4.470 -0.003 0.000 0.239 221 S C 1.228 175.864 174.600 0.060 0.000 0.989 221 S CA 1.338 59.593 58.200 0.091 0.000 0.951 221 S CB -0.640 62.622 63.200 0.103 0.000 0.759 221 S HN 0.808 nan 8.310 nan 0.000 0.523 222 T N -1.821 112.753 114.554 0.034 0.000 3.085 222 T HA 0.219 4.567 4.350 -0.003 0.000 0.264 222 T C 0.108 174.717 174.700 -0.152 0.000 1.019 222 T CA -0.492 61.567 62.100 -0.068 0.000 0.910 222 T CB -0.250 68.555 68.868 -0.106 0.000 1.059 222 T HN 0.310 nan 8.240 nan 0.000 0.542 223 D N 1.473 121.772 120.400 -0.169 0.000 2.488 223 D HA 0.084 4.723 4.640 -0.003 0.000 0.238 223 D C 1.474 177.554 176.300 -0.368 0.000 1.138 223 D CA 0.515 54.310 54.000 -0.343 0.000 0.873 223 D CB 1.289 41.663 40.800 -0.709 0.000 1.183 223 D HN 0.314 nan 8.370 nan 0.000 0.458 224 G N 3.961 112.567 108.800 -0.324 0.000 2.470 224 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.220 224 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.220 224 G C 1.593 176.234 174.900 -0.431 0.000 1.121 224 G CA 0.260 45.208 45.100 -0.253 0.000 0.766 224 G HN 0.537 nan 8.290 nan 0.000 0.553 225 R N -0.367 119.788 120.500 -0.574 0.000 2.237 225 R HA 0.164 4.502 4.340 -0.003 0.000 0.219 225 R C 2.329 178.268 176.300 -0.602 0.000 1.080 225 R CA 0.296 55.919 56.100 -0.795 0.000 0.995 225 R CB -0.204 29.643 30.300 -0.756 0.000 0.875 225 R HN 0.407 nan 8.270 nan 0.000 0.462 226 I N 0.199 120.534 120.570 -0.391 0.000 2.226 226 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 226 I C 2.490 178.483 176.117 -0.208 0.000 1.100 226 I CA 1.278 62.465 61.300 -0.188 0.000 1.374 226 I CB -0.377 37.554 38.000 -0.116 0.000 1.057 226 I HN 0.198 nan 8.210 nan 0.000 0.413 227 A N 0.779 123.424 122.820 -0.292 0.000 1.873 227 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 227 A C 2.540 179.854 177.584 -0.450 0.000 1.186 227 A CA 1.809 53.669 52.037 -0.295 0.000 0.616 227 A CB -0.855 18.004 19.000 -0.236 0.000 0.823 227 A HN 0.416 nan 8.150 nan 0.000 0.442 228 A N -1.689 120.635 122.820 -0.828 0.000 1.930 228 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 228 A C 1.697 179.119 177.584 -0.269 0.000 1.175 228 A CA 1.457 52.928 52.037 -0.944 0.000 0.627 228 A CB -0.529 17.690 19.000 -1.302 0.000 0.815 228 A HN 0.582 nan 8.150 nan 0.000 0.443 229 Y N -1.121 119.043 120.300 -0.227 0.000 2.507 229 Y HA 0.272 4.821 4.550 -0.003 0.000 0.254 229 Y C 0.374 176.227 175.900 -0.079 0.000 1.171 229 Y CA -0.928 57.103 58.100 -0.115 0.000 1.238 229 Y CB -0.522 37.897 38.460 -0.068 0.000 1.148 229 Y HN 0.417 nan 8.280 nan 0.000 0.525 230 D N 0.751 121.170 120.400 0.031 0.000 2.689 230 D HA -0.201 4.437 4.640 -0.003 0.000 0.237 230 D C -0.480 175.845 176.300 0.043 0.000 1.148 230 D CA 0.432 54.443 54.000 0.018 0.000 0.656 230 D CB -1.027 39.786 40.800 0.021 0.000 1.050 230 D HN 0.271 nan 8.370 nan 0.000 0.426 231 L N -0.452 120.802 121.223 0.051 0.000 2.436 231 L HA 0.267 4.605 4.340 -0.003 0.000 0.265 231 L C 0.998 177.902 176.870 0.056 0.000 1.168 231 L CA -0.329 54.553 54.840 0.069 0.000 0.815 231 L CB 0.546 42.664 42.059 0.099 0.000 1.109 231 L HN -0.039 nan 8.230 nan 0.000 0.462 232 K N 1.717 122.156 120.400 0.066 0.000 2.316 232 K HA 0.380 4.699 4.320 -0.003 0.000 0.267 232 K C -1.193 175.461 176.600 0.089 0.000 1.025 232 K CA -0.399 55.932 56.287 0.072 0.000 0.896 232 K CB 1.155 33.698 32.500 0.072 0.000 1.124 232 K HN 0.286 nan 8.250 nan 0.000 0.451 233 V N 6.523 126.492 119.914 0.092 0.000 2.406 233 V HA 0.305 4.423 4.120 -0.003 0.000 0.272 233 V C 0.189 176.366 176.094 0.138 0.000 1.043 233 V CA -0.748 61.618 62.300 0.110 0.000 0.915 233 V CB 0.701 32.583 31.823 0.098 0.000 0.988 233 V HN 0.661 nan 8.190 nan 0.000 0.466 234 L N 4.719 126.047 121.223 0.175 0.000 2.375 234 L HA 0.442 4.780 4.340 -0.003 0.000 0.271 234 L C 0.537 177.546 176.870 0.232 0.000 1.107 234 L CA -0.566 54.393 54.840 0.198 0.000 0.806 234 L CB 0.712 42.902 42.059 0.219 0.000 1.146 234 L HN 0.531 nan 8.230 nan 0.000 0.447 235 K N 1.248 121.779 120.400 0.219 0.000 2.322 235 K HA 0.031 4.349 4.320 -0.003 0.000 0.283 235 K C -0.393 176.395 176.600 0.314 0.000 1.042 235 K CA -0.364 56.069 56.287 0.243 0.000 0.958 235 K CB 0.559 33.180 32.500 0.202 0.000 0.984 235 K HN 0.391 nan 8.250 nan 0.000 0.473 236 D N 3.565 124.191 120.400 0.378 0.000 2.498 236 D HA -0.053 4.585 4.640 -0.003 0.000 0.229 236 D C 0.673 177.230 176.300 0.429 0.000 1.188 236 D CA -0.095 54.207 54.000 0.503 0.000 1.028 236 D CB 0.132 41.288 40.800 0.593 0.000 1.087 236 D HN 0.486 nan 8.370 nan 0.000 0.510 237 D N 1.971 122.621 120.400 0.417 0.000 2.219 237 D HA -0.190 4.449 4.640 -0.003 0.000 0.205 237 D C 0.796 177.217 176.300 0.201 0.000 0.970 237 D CA 0.664 54.834 54.000 0.283 0.000 0.851 237 D CB 0.135 41.088 40.800 0.255 0.000 0.943 237 D HN 0.371 nan 8.370 nan 0.000 0.488 238 K N -0.136 120.378 120.400 0.191 0.000 2.374 238 K HA 0.061 4.380 4.320 -0.003 0.000 0.196 238 K C 0.027 176.670 176.600 0.072 0.000 1.023 238 K CA -0.129 56.132 56.287 -0.042 0.000 1.103 238 K CB 0.263 32.443 32.500 -0.534 0.000 0.848 238 K HN 0.038 nan 8.250 nan 0.000 0.528 239 Q N -0.379 119.552 119.800 0.218 0.000 2.435 239 Q HA -0.245 4.093 4.340 -0.003 0.000 0.312 239 Q C 0.397 176.522 176.000 0.208 0.000 1.333 239 Q CA 0.194 56.133 55.803 0.226 0.000 0.883 239 Q CB -1.741 27.079 28.738 0.136 0.000 1.170 239 Q HN 0.372 nan 8.270 nan 0.000 0.443 240 F N 0.234 120.259 119.950 0.126 0.000 2.134 240 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 240 F C 0.542 176.324 175.800 -0.031 0.000 1.097 240 F CA 1.235 59.239 58.000 0.006 0.000 1.264 240 F CB 0.275 39.306 39.000 0.052 0.000 1.001 240 F HN 0.149 nan 8.300 nan 0.000 0.479 241 F N 2.407 122.536 119.950 0.299 0.000 2.394 241 F HA 0.376 4.902 4.527 -0.003 0.000 0.340 241 F C -1.718 174.163 175.800 0.137 0.000 1.105 241 F CA -3.226 54.894 58.000 0.199 0.000 1.124 241 F CB -0.314 38.902 39.000 0.360 0.000 1.145 241 F HN -0.173 nan 8.300 nan 0.000 0.505 242 P HA 0.224 nan 4.420 nan 0.000 0.274 242 P C -2.761 174.488 177.300 -0.084 0.000 1.256 242 P CA -1.561 61.540 63.100 0.002 0.000 0.795 242 P CB 0.073 31.684 31.700 -0.148 0.000 1.038 243 P HA 0.211 nan 4.420 nan 0.000 0.274 243 P C -0.952 176.114 177.300 -0.389 0.000 1.231 243 P CA 0.293 63.328 63.100 -0.108 0.000 0.790 243 P CB 0.102 31.765 31.700 -0.062 0.000 0.951 244 Y N 0.237 120.602 120.300 0.108 0.000 2.555 244 Y HA 0.459 5.007 4.550 -0.003 0.000 0.317 244 Y C 0.622 176.633 175.900 0.185 0.000 0.928 244 Y CA -0.713 57.475 58.100 0.147 0.000 1.116 244 Y CB -0.102 38.413 38.460 0.091 0.000 1.169 244 Y HN 0.321 nan 8.280 nan 0.000 0.627 245 A N 1.138 124.062 122.820 0.173 0.000 2.511 245 A HA 0.600 4.919 4.320 -0.003 0.000 0.242 245 A C 0.465 178.075 177.584 0.044 0.000 1.069 245 A CA 0.265 52.349 52.037 0.079 0.000 0.763 245 A CB 0.044 19.057 19.000 0.022 0.000 1.001 245 A HN 0.544 nan 8.150 nan 0.000 0.498 246 A N 2.476 125.158 122.820 -0.230 0.000 2.301 246 A HA 0.720 5.038 4.320 -0.003 0.000 0.312 246 A C 0.289 177.590 177.584 -0.471 0.000 1.182 246 A CA -0.244 51.525 52.037 -0.447 0.000 0.826 246 A CB 0.632 19.128 19.000 -0.841 0.000 1.134 246 A HN 1.049 nan 8.150 nan 0.000 0.501 247 S N -0.324 115.041 115.700 -0.559 0.000 2.607 247 S HA 0.741 5.209 4.470 -0.003 0.000 0.273 247 S C -0.072 174.026 174.600 -0.837 0.000 1.148 247 S CA -0.084 57.601 58.200 -0.857 0.000 0.833 247 S CB 1.737 64.564 63.200 -0.622 0.000 1.130 247 S HN 1.474 nan 8.310 nan 0.000 0.470 248 A N 0.996 123.290 122.820 -0.877 0.000 2.332 248 A HA 0.719 5.037 4.320 -0.003 0.000 0.258 248 A C -0.561 176.787 177.584 -0.393 0.000 1.087 248 A CA -0.300 51.447 52.037 -0.484 0.000 0.802 248 A CB 0.187 18.864 19.000 -0.539 0.000 1.042 248 A HN 0.620 nan 8.150 nan 0.000 0.489 249 V N 0.238 119.999 119.914 -0.254 0.000 2.789 249 V HA 0.744 4.862 4.120 -0.003 0.000 0.311 249 V C 0.148 176.296 176.094 0.089 0.000 1.073 249 V CA 0.020 62.265 62.300 -0.093 0.000 0.921 249 V CB 1.665 33.371 31.823 -0.195 0.000 1.009 249 V HN 1.402 nan 8.190 nan 0.000 0.426 250 A N 2.057 125.017 122.820 0.232 0.000 2.449 250 A HA 0.840 5.158 4.320 -0.003 0.000 0.302 250 A C -0.074 177.611 177.584 0.169 0.000 1.048 250 A CA -0.367 51.791 52.037 0.201 0.000 0.708 250 A CB 1.747 20.925 19.000 0.296 0.000 1.274 250 A HN 1.005 nan 8.150 nan 0.000 0.410 251 T N 0.136 114.765 114.554 0.125 0.000 2.918 251 T HA 0.158 4.506 4.350 -0.003 0.000 0.302 251 T C 0.600 175.359 174.700 0.100 0.000 1.045 251 T CA -0.247 61.919 62.100 0.110 0.000 1.114 251 T CB 0.427 69.340 68.868 0.075 0.000 0.965 251 T HN 0.486 nan 8.240 nan 0.000 0.540 252 N N 0.930 119.681 118.700 0.086 0.000 2.331 252 N HA -0.075 4.664 4.740 -0.003 0.000 0.180 252 N C 1.704 177.243 175.510 0.050 0.000 1.019 252 N CA 0.834 53.921 53.050 0.061 0.000 0.881 252 N CB -0.361 38.154 38.487 0.047 0.000 0.972 252 N HN 0.893 nan 8.380 nan 0.000 0.435 253 E N 0.580 120.808 120.200 0.047 0.000 2.070 253 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 253 E C 1.826 178.448 176.600 0.037 0.000 1.004 253 E CA 0.981 57.401 56.400 0.033 0.000 0.805 253 E CB -0.060 29.658 29.700 0.030 0.000 0.744 253 E HN 0.140 nan 8.360 nan 0.000 0.451 254 L N 0.867 122.128 121.223 0.064 0.000 2.046 254 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 254 L C 2.167 179.100 176.870 0.106 0.000 1.077 254 L CA 1.545 56.442 54.840 0.096 0.000 0.747 254 L CB -0.401 41.723 42.059 0.109 0.000 0.896 254 L HN 0.222 nan 8.230 nan 0.000 0.432 255 L N -0.922 120.359 121.223 0.098 0.000 2.191 255 L HA -0.165 4.174 4.340 -0.003 0.000 0.212 255 L C 2.709 179.614 176.870 0.059 0.000 1.103 255 L CA 1.077 55.977 54.840 0.100 0.000 0.769 255 L CB -0.511 41.608 42.059 0.101 0.000 0.908 255 L HN 0.292 nan 8.230 nan 0.000 0.438 256 R N -0.422 120.095 120.500 0.027 0.000 2.073 256 R HA -0.150 4.188 4.340 -0.003 0.000 0.229 256 R C 2.269 178.538 176.300 -0.052 0.000 1.120 256 R CA 0.937 57.035 56.100 -0.004 0.000 0.967 256 R CB -0.258 30.038 30.300 -0.008 0.000 0.862 256 R HN 0.375 nan 8.270 nan 0.000 0.436 257 Q N 0.289 120.031 119.800 -0.096 0.000 2.124 257 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 257 Q C -0.091 175.613 176.000 -0.495 0.000 0.977 257 Q CA 1.228 56.859 55.803 -0.287 0.000 0.850 257 Q CB 0.377 28.939 28.738 -0.294 0.000 0.901 257 Q HN 0.437 nan 8.270 nan 0.000 0.429 258 H N -1.330 117.755 119.070 0.026 0.000 2.429 258 H HA 0.212 4.766 4.556 -0.004 0.000 0.231 258 H C -2.154 173.195 175.328 0.034 0.000 1.416 258 H CA -1.821 54.243 56.048 0.026 0.000 1.443 258 H CB 1.580 31.356 29.762 0.023 0.000 1.591 258 H HN 0.202 nan 8.280 nan 0.000 0.507 259 P HA -0.152 nan 4.420 nan 0.000 0.218 259 P C 1.235 178.590 177.300 0.091 0.000 1.148 259 P CA 1.302 64.451 63.100 0.082 0.000 0.822 259 P CB 0.490 32.221 31.700 0.051 0.000 0.784 260 E N -0.719 119.537 120.200 0.093 0.000 2.265 260 E HA -0.116 4.232 4.350 -0.003 0.000 0.196 260 E C 1.817 178.457 176.600 0.068 0.000 0.996 260 E CA 0.575 57.018 56.400 0.072 0.000 0.832 260 E CB -0.590 29.145 29.700 0.058 0.000 0.756 260 E HN 0.294 nan 8.360 nan 0.000 0.491 261 L N 0.864 122.139 121.223 0.086 0.000 2.201 261 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 261 L C 2.537 179.459 176.870 0.087 0.000 1.105 261 L CA 1.003 55.883 54.840 0.067 0.000 0.775 261 L CB -0.293 41.812 42.059 0.077 0.000 0.913 261 L HN 0.073 nan 8.230 nan 0.000 0.440 262 K N -0.134 120.353 120.400 0.145 0.000 2.057 262 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 262 K C 2.007 178.712 176.600 0.175 0.000 1.049 262 K CA 1.819 58.248 56.287 0.236 0.000 0.931 262 K CB -0.001 32.615 32.500 0.193 0.000 0.714 262 K HN 0.176 nan 8.250 nan 0.000 0.440 263 T N 0.416 115.034 114.554 0.108 0.000 2.708 263 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 263 T C 1.767 176.500 174.700 0.054 0.000 1.037 263 T CA 1.901 64.048 62.100 0.079 0.000 1.146 263 T CB -0.452 68.455 68.868 0.065 0.000 0.865 263 T HN 0.358 nan 8.240 nan 0.000 0.435 264 T N 2.265 116.841 114.554 0.038 0.000 2.652 264 T HA -0.042 4.307 4.350 -0.003 0.000 0.267 264 T C 1.991 176.672 174.700 -0.032 0.000 1.039 264 T CA 1.222 63.333 62.100 0.019 0.000 1.153 264 T CB -0.511 68.363 68.868 0.010 0.000 0.863 264 T HN 0.326 nan 8.240 nan 0.000 0.428 265 I N 1.314 121.813 120.570 -0.118 0.000 2.226 265 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 265 I C 2.185 178.133 176.117 -0.282 0.000 1.100 265 I CA 1.307 62.411 61.300 -0.328 0.000 1.374 265 I CB -0.509 37.001 38.000 -0.817 0.000 1.057 265 I HN 0.281 nan 8.210 nan 0.000 0.413 266 N N 0.513 119.148 118.700 -0.108 0.000 2.519 266 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 266 N C 1.602 177.089 175.510 -0.039 0.000 1.062 266 N CA 0.529 53.574 53.050 -0.008 0.000 0.910 266 N CB 0.043 38.594 38.487 0.108 0.000 0.958 266 N HN 0.307 nan 8.380 nan 0.000 0.445 267 K N 0.367 120.741 120.400 -0.043 0.000 2.211 267 K HA -0.035 4.283 4.320 -0.003 0.000 0.203 267 K C 1.284 177.730 176.600 -0.257 0.000 1.050 267 K CA 0.730 56.983 56.287 -0.057 0.000 0.945 267 K CB 0.072 32.602 32.500 0.050 0.000 0.732 267 K HN 0.269 nan 8.250 nan 0.000 0.451 268 L N 0.724 121.818 121.223 -0.214 0.000 2.554 268 L HA 0.006 4.344 4.340 -0.003 0.000 0.226 268 L C 0.498 177.311 176.870 -0.096 0.000 1.137 268 L CA 0.105 54.803 54.840 -0.237 0.000 0.863 268 L CB -0.215 41.860 42.059 0.026 0.000 0.985 268 L HN -0.020 nan 8.230 nan 0.000 0.451 269 T N 0.793 115.284 114.554 -0.105 0.000 2.867 269 T HA 0.232 4.580 4.350 -0.003 0.000 0.297 269 T C 1.226 175.899 174.700 -0.045 0.000 0.989 269 T CA 0.945 63.002 62.100 -0.072 0.000 1.159 269 T CB 0.840 69.682 68.868 -0.044 0.000 0.928 269 T HN 0.585 nan 8.240 nan 0.000 0.538 270 G N 3.452 112.252 108.800 -0.001 0.000 2.189 270 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.267 270 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.267 270 G C 1.167 176.091 174.900 0.040 0.000 0.975 270 G CA 0.229 45.346 45.100 0.029 0.000 0.644 270 G HN 0.623 nan 8.290 nan 0.000 0.537 271 K N -0.210 120.187 120.400 -0.004 0.000 2.418 271 K HA 0.281 4.599 4.320 -0.003 0.000 0.195 271 K C 1.094 177.768 176.600 0.122 0.000 1.035 271 K CA 0.514 56.779 56.287 -0.038 0.000 1.003 271 K CB 0.448 32.695 32.500 -0.422 0.000 0.793 271 K HN 0.567 nan 8.250 nan 0.000 0.494 272 I N 2.247 122.920 120.570 0.171 0.000 2.437 272 I HA 0.052 4.220 4.170 -0.003 0.000 0.279 272 I C 0.311 176.576 176.117 0.246 0.000 1.028 272 I CA -0.659 60.746 61.300 0.175 0.000 1.142 272 I CB 1.465 39.516 38.000 0.085 0.000 1.266 272 I HN -0.093 nan 8.210 nan 0.000 0.461 273 S N 2.763 118.568 115.700 0.174 0.000 2.596 273 S HA 0.141 4.609 4.470 -0.003 0.000 0.260 273 S C 1.246 175.941 174.600 0.157 0.000 1.336 273 S CA -0.253 58.053 58.200 0.176 0.000 0.993 273 S CB 1.017 64.296 63.200 0.131 0.000 0.923 273 S HN 0.604 nan 8.310 nan 0.000 0.567 274 T N 2.087 116.752 114.554 0.185 0.000 2.684 274 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 274 T C 2.114 176.821 174.700 0.013 0.000 1.036 274 T CA 2.013 64.191 62.100 0.131 0.000 1.148 274 T CB -0.820 68.148 68.868 0.166 0.000 0.863 274 T HN 0.667 nan 8.240 nan 0.000 0.436 275 S N 0.648 116.369 115.700 0.035 0.000 2.370 275 S HA -0.057 4.411 4.470 -0.003 0.000 0.226 275 S C 1.170 175.757 174.600 -0.021 0.000 1.033 275 S CA 0.811 59.017 58.200 0.010 0.000 1.011 275 S CB -0.216 63.008 63.200 0.040 0.000 0.852 275 S HN 0.542 nan 8.310 nan 0.000 0.457 279 R N 1.063 121.516 120.500 -0.078 0.000 2.083 279 R HA -0.047 4.291 4.340 -0.003 0.000 0.237 279 R C 2.119 178.407 176.300 -0.019 0.000 1.137 279 R CA 1.537 57.640 56.100 0.005 0.000 0.951 279 R CB -0.198 30.117 30.300 0.025 0.000 0.851 279 R HN 0.182 nan 8.270 nan 0.000 0.434 280 L N 0.734 121.883 121.223 -0.125 0.000 2.017 280 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 280 L C 2.041 178.818 176.870 -0.154 0.000 1.073 280 L CA 1.042 55.779 54.840 -0.173 0.000 0.745 280 L CB -0.523 41.346 42.059 -0.317 0.000 0.894 280 L HN 0.213 nan 8.230 nan 0.000 0.432 281 N N -0.547 118.052 118.700 -0.168 0.000 2.149 281 N HA -0.262 4.476 4.740 -0.003 0.000 0.188 281 N C 1.771 177.243 175.510 -0.065 0.000 1.019 281 N CA 1.341 54.307 53.050 -0.139 0.000 0.857 281 N CB -0.387 37.996 38.487 -0.174 0.000 0.997 281 N HN 0.323 nan 8.380 nan 0.000 0.426 282 Y N 2.279 122.469 120.300 -0.183 0.000 2.224 282 Y HA -0.098 4.451 4.550 -0.003 0.000 0.289 282 Y C 2.011 177.835 175.900 -0.127 0.000 1.146 282 Y CA 1.206 59.206 58.100 -0.167 0.000 1.182 282 Y CB -0.199 38.163 38.460 -0.164 0.000 0.983 282 Y HN -0.021 nan 8.280 nan 0.000 0.524 283 E N 0.173 120.244 120.200 -0.216 0.000 2.077 283 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 283 E C 2.349 178.821 176.600 -0.214 0.000 0.989 283 E CA 1.284 57.518 56.400 -0.276 0.000 0.800 283 E CB -0.542 29.058 29.700 -0.167 0.000 0.746 283 E HN 0.553 nan 8.360 nan 0.000 0.452 284 A N 1.320 124.049 122.820 -0.152 0.000 1.878 284 A HA -0.102 4.216 4.320 -0.003 0.000 0.213 284 A C 1.808 179.330 177.584 -0.104 0.000 1.192 284 A CA 1.300 53.265 52.037 -0.120 0.000 0.619 284 A CB -0.117 18.823 19.000 -0.102 0.000 0.837 284 A HN 0.027 nan 8.150 nan 0.000 0.446 285 D N -0.639 119.707 120.400 -0.089 0.000 2.183 285 D HA 0.024 4.662 4.640 -0.003 0.000 0.205 285 D C 1.951 178.227 176.300 -0.040 0.000 0.962 285 D CA 1.428 55.391 54.000 -0.061 0.000 0.849 285 D CB -0.349 40.413 40.800 -0.063 0.000 0.978 285 D HN 0.423 nan 8.370 nan 0.000 0.488 286 G N 0.242 109.023 108.800 -0.031 0.000 2.510 286 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.212 286 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.212 286 G C 1.485 176.301 174.900 -0.140 0.000 1.151 286 G CA -0.008 45.106 45.100 0.024 0.000 0.817 286 G HN 0.156 nan 8.290 nan 0.000 0.534 287 K N -0.133 120.084 120.400 -0.305 0.000 2.367 287 K HA 0.262 4.580 4.320 -0.003 0.000 0.194 287 K C 1.536 178.042 176.600 -0.156 0.000 1.027 287 K CA 0.400 56.526 56.287 -0.268 0.000 1.075 287 K CB 0.685 32.960 32.500 -0.374 0.000 0.845 287 K HN 0.288 nan 8.250 nan 0.000 0.529 288 G N 2.487 111.211 108.800 -0.127 0.000 2.162 288 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.260 288 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.260 288 G C -0.180 174.667 174.900 -0.088 0.000 0.976 288 G CA 0.178 45.226 45.100 -0.087 0.000 0.655 288 G HN 0.244 nan 8.290 nan 0.000 0.533 289 K N 0.871 121.205 120.400 -0.109 0.000 2.355 289 K HA 0.254 4.572 4.320 -0.003 0.000 0.270 289 K C 0.546 177.089 176.600 -0.094 0.000 1.003 289 K CA -0.317 55.909 56.287 -0.100 0.000 0.957 289 K CB 0.520 32.952 32.500 -0.113 0.000 0.939 289 K HN 0.196 nan 8.250 nan 0.000 0.482 290 E N 2.838 122.983 120.200 -0.093 0.000 2.452 290 E HA -0.048 4.300 4.350 -0.003 0.000 0.261 290 E C -1.749 174.777 176.600 -0.125 0.000 0.987 290 E CA -1.458 54.879 56.400 -0.105 0.000 0.926 290 E CB 0.409 30.037 29.700 -0.120 0.000 0.934 290 E HN 0.354 nan 8.360 nan 0.000 0.452 291 P HA -0.193 nan 4.420 nan 0.000 0.216 291 P C 1.026 178.222 177.300 -0.174 0.000 1.150 291 P CA 1.969 65.011 63.100 -0.097 0.000 0.843 291 P CB 0.206 31.909 31.700 0.005 0.000 0.787 292 A N -0.784 121.780 122.820 -0.427 0.000 1.940 292 A HA -0.174 4.145 4.320 -0.003 0.000 0.219 292 A C 2.334 179.796 177.584 -0.205 0.000 1.176 292 A CA 1.861 53.590 52.037 -0.513 0.000 0.631 292 A CB -1.658 16.896 19.000 -0.743 0.000 0.814 292 A HN 0.057 nan 8.150 nan 0.000 0.446 293 V N -0.559 119.257 119.914 -0.163 0.000 2.323 293 V HA -0.195 3.923 4.120 -0.003 0.000 0.244 293 V C 2.578 178.628 176.094 -0.074 0.000 1.041 293 V CA 1.799 64.039 62.300 -0.099 0.000 1.025 293 V CB -0.648 31.120 31.823 -0.091 0.000 0.656 293 V HN 0.373 nan 8.190 nan 0.000 0.451 294 V N 0.533 120.398 119.914 -0.082 0.000 2.287 294 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 294 V C 2.733 178.815 176.094 -0.021 0.000 1.053 294 V CA 2.190 64.453 62.300 -0.062 0.000 1.027 294 V CB -1.243 30.524 31.823 -0.093 0.000 0.646 294 V HN 0.563 nan 8.190 nan 0.000 0.447 295 A N -0.386 122.416 122.820 -0.029 0.000 1.883 295 A HA -0.309 4.010 4.320 -0.003 0.000 0.217 295 A C 2.281 179.895 177.584 0.050 0.000 1.186 295 A CA 2.218 54.269 52.037 0.023 0.000 0.624 295 A CB -0.589 18.436 19.000 0.041 0.000 0.822 295 A HN 0.630 nan 8.150 nan 0.000 0.444 296 E N -0.298 119.902 120.200 0.001 0.000 2.077 296 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 296 E C 1.958 178.516 176.600 -0.069 0.000 0.989 296 E CA 1.415 57.797 56.400 -0.029 0.000 0.800 296 E CB -0.144 29.549 29.700 -0.012 0.000 0.746 296 E HN 0.737 nan 8.360 nan 0.000 0.452 297 E N -0.418 119.763 120.200 -0.031 0.000 2.077 297 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 297 E C 1.834 178.415 176.600 -0.032 0.000 0.989 297 E CA 1.061 57.437 56.400 -0.040 0.000 0.800 297 E CB -0.208 29.478 29.700 -0.024 0.000 0.746 297 E HN 0.301 nan 8.360 nan 0.000 0.452 298 F N 1.282 121.165 119.950 -0.111 0.000 2.146 298 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 298 F C 1.896 177.624 175.800 -0.119 0.000 1.096 298 F CA 1.122 59.089 58.000 -0.055 0.000 1.275 298 F CB -0.064 38.935 39.000 -0.001 0.000 1.008 298 F HN -0.082 nan 8.300 nan 0.000 0.480 299 L N 0.167 121.277 121.223 -0.188 0.000 2.017 299 L HA -0.251 4.088 4.340 -0.003 0.000 0.208 299 L C 2.492 178.823 176.870 -0.898 0.000 1.073 299 L CA 1.657 56.133 54.840 -0.606 0.000 0.745 299 L CB -0.678 40.950 42.059 -0.719 0.000 0.894 299 L HN 0.064 nan 8.230 nan 0.000 0.432 300 K N 0.107 120.120 120.400 -0.645 0.000 2.057 300 K HA -0.246 4.072 4.320 -0.003 0.000 0.207 300 K C 2.133 178.520 176.600 -0.356 0.000 1.049 300 K CA 1.376 57.406 56.287 -0.428 0.000 0.931 300 K CB -0.150 32.234 32.500 -0.192 0.000 0.714 300 K HN 0.155 nan 8.250 nan 0.000 0.440 301 K N 0.430 120.588 120.400 -0.403 0.000 2.152 301 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 301 K C 1.185 177.370 176.600 -0.693 0.000 1.048 301 K CA 1.326 57.320 56.287 -0.488 0.000 0.933 301 K CB 0.086 32.275 32.500 -0.518 0.000 0.721 301 K HN 0.279 nan 8.250 nan 0.000 0.447 302 H N -1.332 117.334 119.070 -0.673 0.000 2.505 302 H HA 0.015 4.569 4.556 -0.003 0.000 0.286 302 H C -0.434 174.527 175.328 -0.612 0.000 1.072 302 H CA 0.164 55.724 56.048 -0.814 0.000 1.141 302 H CB 0.035 28.839 29.762 -1.597 0.000 1.550 302 H HN 0.384 nan 8.280 nan 0.000 0.547 303 H N 0.447 119.266 119.070 -0.419 0.000 2.741 303 H HA -0.260 4.295 4.556 -0.003 0.000 0.305 303 H C -0.492 174.797 175.328 -0.065 0.000 1.169 303 H CA 0.836 56.787 56.048 -0.161 0.000 1.144 303 H CB -1.641 28.068 29.762 -0.090 0.000 1.397 303 H HN 0.590 nan 8.280 nan 0.000 0.409 304 Y N -2.001 118.032 120.300 -0.444 0.000 4.079 304 Y HA -0.342 4.207 4.550 -0.001 0.000 0.223 304 Y C 0.955 176.813 175.900 -0.071 0.000 1.155 304 Y CA 1.077 58.967 58.100 -0.349 0.000 1.805 304 Y CB -2.597 35.465 38.460 -0.665 0.000 1.571 304 Y HN 0.470 nan 8.280 nan 0.000 0.654 305 F N -1.687 118.291 119.950 0.046 0.000 3.100 305 F HA -0.337 4.188 4.527 -0.003 0.000 0.283 305 F C 1.047 176.906 175.800 0.099 0.000 0.900 305 F CA 0.892 58.931 58.000 0.064 0.000 1.010 305 F CB -1.277 37.739 39.000 0.027 0.000 1.029 305 F HN 0.196 nan 8.300 nan 0.000 0.637 306 D N 0.000 120.519 120.400 0.198 0.000 6.856 306 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 306 D CA 0.000 54.111 54.000 0.185 0.000 0.868 306 D CB 0.000 40.869 40.800 0.115 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683