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 3giu_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXHILVTGFA PFDNQNINPS WEAVTQLEDI IGTHTIDKLK LPTSFKKVDN DATA SEQUENCE IINKTLASNH YDVVLAIGQA GGRNAITPER VAINIDDARI PDNDDFQPID DATA SEQUENCE QAIHLDGAPA YFSNLPVKAX TQSIINQGLP GALSNSAGTF VCNHTLYHLG DATA SEQUENCE YLQDKHYPHL RFGFIHVPYI PEQVIGKPDT PSXPLEKIVA GLTAAIEAIS DATA SEQUENCE NDEDLHLALG TTE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.490 177.584 -0.157 0.000 1.274 0 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 0 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 I N 3.363 124.072 120.570 0.232 0.000 2.378 3 I HA 0.226 4.422 4.170 0.043 0.000 0.291 3 I C -0.699 175.399 176.117 -0.031 0.000 0.992 3 I CA -0.978 60.378 61.300 0.094 0.000 1.154 3 I CB 1.737 39.753 38.000 0.028 0.000 1.315 3 I HN 0.267 nan 8.210 nan 0.000 0.448 4 L N 8.548 129.572 121.223 -0.332 0.000 2.257 4 L HA 0.479 4.844 4.340 0.043 0.000 0.290 4 L C -0.624 176.073 176.870 -0.289 0.000 1.044 4 L CA -0.109 54.393 54.840 -0.563 0.000 0.810 4 L CB 1.205 42.583 42.059 -1.135 0.000 1.193 4 L HN 0.316 nan 8.230 nan 0.000 0.425 5 V N 4.052 123.852 119.914 -0.190 0.000 2.417 5 V HA 0.623 4.769 4.120 0.043 0.000 0.291 5 V C 0.245 176.273 176.094 -0.110 0.000 1.024 5 V CA -0.330 61.881 62.300 -0.149 0.000 0.861 5 V CB 1.633 33.384 31.823 -0.120 0.000 0.985 5 V HN 0.886 nan 8.190 nan 0.000 0.436 6 T N 1.539 116.003 114.554 -0.151 0.000 2.912 6 T HA 0.883 5.259 4.350 0.043 0.000 0.288 6 T C -0.031 174.584 174.700 -0.142 0.000 1.030 6 T CA -0.389 61.627 62.100 -0.140 0.000 1.020 6 T CB 2.020 70.732 68.868 -0.261 0.000 1.056 6 T HN 0.970 nan 8.240 nan 0.000 0.480 7 G N 0.718 109.525 108.800 0.011 0.000 2.658 7 G HA2 0.686 4.672 3.960 0.043 0.000 0.292 7 G HA3 0.686 4.672 3.960 0.043 0.000 0.292 7 G C -1.686 173.132 174.900 -0.137 0.000 1.320 7 G CA -0.935 44.196 45.100 0.052 0.000 0.933 7 G HN 0.579 nan 8.290 nan 0.000 0.476 8 F N 0.412 120.467 119.950 0.175 0.000 2.483 8 F HA 0.686 5.242 4.527 0.047 0.000 0.329 8 F C 1.012 176.878 175.800 0.111 0.000 1.064 8 F CA -0.421 57.631 58.000 0.087 0.000 0.986 8 F CB 1.899 40.948 39.000 0.082 0.000 1.218 8 F HN 0.616 nan 8.300 nan 0.000 0.484 9 A N 2.445 125.433 122.820 0.280 0.000 2.406 9 A HA 0.491 4.837 4.320 0.043 0.000 0.243 9 A C -2.472 175.306 177.584 0.324 0.000 1.082 9 A CA -1.282 50.869 52.037 0.190 0.000 0.786 9 A CB -0.594 18.467 19.000 0.101 0.000 1.029 9 A HN 0.435 nan 8.150 nan 0.000 0.495 10 P HA 0.424 nan 4.420 nan 0.000 0.269 10 P C -0.690 176.826 177.300 0.359 0.000 1.215 10 P CA 0.380 63.651 63.100 0.285 0.000 0.780 10 P CB 0.237 32.030 31.700 0.156 0.000 0.898 11 F N -1.680 118.332 119.950 0.104 0.000 2.745 11 F HA 0.551 5.100 4.527 0.037 0.000 0.316 11 F C -0.328 175.519 175.800 0.078 0.000 1.155 11 F CA -1.194 56.862 58.000 0.094 0.000 0.937 11 F CB 0.643 39.718 39.000 0.124 0.000 1.361 11 F HN 0.266 nan 8.300 nan 0.000 0.472 12 D N 1.559 121.984 120.400 0.042 0.000 2.723 12 D HA -0.285 4.381 4.640 0.043 0.000 0.236 12 D C 0.047 176.279 176.300 -0.113 0.000 1.138 12 D CA 1.708 55.660 54.000 -0.080 0.000 0.676 12 D CB -1.451 39.199 40.800 -0.250 0.000 1.069 12 D HN 0.939 nan 8.370 nan 0.000 0.430 13 N N -1.890 116.783 118.700 -0.045 0.000 2.828 13 N HA -0.243 4.523 4.740 0.043 0.000 0.248 13 N C -0.566 174.906 175.510 -0.063 0.000 1.044 13 N CA 1.176 54.202 53.050 -0.040 0.000 0.851 13 N CB -0.303 38.162 38.487 -0.038 0.000 1.136 13 N HN 0.439 nan 8.380 nan 0.000 0.572 14 Q N 0.395 120.137 119.800 -0.096 0.000 2.259 14 Q HA 0.202 4.568 4.340 0.043 0.000 0.246 14 Q C 1.197 177.186 176.000 -0.017 0.000 0.920 14 Q CA -0.195 55.558 55.803 -0.082 0.000 0.895 14 Q CB 0.875 29.535 28.738 -0.129 0.000 1.220 14 Q HN 0.414 nan 8.270 nan 0.000 0.439 15 N N 1.173 119.871 118.700 -0.003 0.000 2.392 15 N HA -0.002 4.764 4.740 0.043 0.000 0.177 15 N C 0.436 175.982 175.510 0.060 0.000 1.066 15 N CA 0.435 53.501 53.050 0.027 0.000 0.895 15 N CB 0.168 38.665 38.487 0.017 0.000 0.988 15 N HN 0.472 nan 8.380 nan 0.000 0.457 16 I N -3.756 116.855 120.570 0.067 0.000 3.042 16 I HA 0.552 4.748 4.170 0.043 0.000 0.310 16 I C -1.179 175.029 176.117 0.152 0.000 1.117 16 I CA -1.288 60.082 61.300 0.116 0.000 1.003 16 I CB 1.857 39.918 38.000 0.102 0.000 1.228 16 I HN -0.188 nan 8.210 nan 0.000 0.443 17 N N 3.482 122.316 118.700 0.223 0.000 2.448 17 N HA 0.476 5.242 4.740 0.043 0.000 0.279 17 N C -2.262 173.405 175.510 0.263 0.000 1.025 17 N CA -2.207 51.013 53.050 0.284 0.000 0.898 17 N CB 2.757 41.476 38.487 0.386 0.000 1.303 17 N HN 0.492 nan 8.380 nan 0.000 0.495 18 P HA -0.101 nan 4.420 nan 0.000 0.223 18 P C 1.118 178.510 177.300 0.153 0.000 1.151 18 P CA 0.876 64.076 63.100 0.166 0.000 0.787 18 P CB 0.350 32.147 31.700 0.162 0.000 0.788 19 S N -0.994 114.838 115.700 0.221 0.000 2.348 19 S HA -0.184 4.311 4.470 0.043 0.000 0.221 19 S C 2.119 176.820 174.600 0.168 0.000 1.033 19 S CA 0.546 58.857 58.200 0.185 0.000 1.010 19 S CB -1.928 61.424 63.200 0.253 0.000 0.891 19 S HN 0.308 nan 8.310 nan 0.000 0.442 20 W N 2.367 123.706 121.300 0.066 0.000 2.381 20 W HA -0.063 4.624 4.660 0.045 0.000 0.301 20 W C 1.870 178.403 176.519 0.023 0.000 1.205 20 W CA 1.407 58.767 57.345 0.026 0.000 1.285 20 W CB -0.111 29.377 29.460 0.047 0.000 1.133 20 W HN 0.323 nan 8.180 nan 0.000 0.521 21 E N 0.744 120.914 120.200 -0.050 0.000 2.085 21 E HA -0.201 4.175 4.350 0.043 0.000 0.194 21 E C 2.274 178.739 176.600 -0.226 0.000 0.994 21 E CA 1.682 57.987 56.400 -0.160 0.000 0.801 21 E CB -0.940 28.758 29.700 -0.005 0.000 0.743 21 E HN 0.345 nan 8.360 nan 0.000 0.453 22 A N 0.923 123.656 122.820 -0.145 0.000 1.873 22 A HA -0.103 4.242 4.320 0.043 0.000 0.215 22 A C 2.643 180.091 177.584 -0.228 0.000 1.186 22 A CA 1.313 53.266 52.037 -0.140 0.000 0.616 22 A CB -0.672 18.288 19.000 -0.066 0.000 0.823 22 A HN 0.133 nan 8.150 nan 0.000 0.442 23 V N -0.573 119.164 119.914 -0.295 0.000 2.332 23 V HA -0.232 3.914 4.120 0.043 0.000 0.248 23 V C 2.729 178.519 176.094 -0.507 0.000 1.055 23 V CA 2.478 64.565 62.300 -0.355 0.000 1.038 23 V CB -1.045 30.604 31.823 -0.290 0.000 0.651 23 V HN 0.641 nan 8.190 nan 0.000 0.450 24 T N -1.222 112.851 114.554 -0.802 0.000 2.962 24 T HA -0.155 4.221 4.350 0.043 0.000 0.270 24 T C 1.768 176.271 174.700 -0.329 0.000 1.088 24 T CA 1.035 62.730 62.100 -0.676 0.000 1.127 24 T CB -0.163 68.186 68.868 -0.866 0.000 0.883 24 T HN 0.434 nan 8.240 nan 0.000 0.493 25 Q N 0.334 119.974 119.800 -0.266 0.000 2.424 25 Q HA 0.250 4.615 4.340 0.043 0.000 0.204 25 Q C 0.670 176.594 176.000 -0.127 0.000 0.933 25 Q CA 0.044 55.752 55.803 -0.159 0.000 0.929 25 Q CB -0.123 28.539 28.738 -0.127 0.000 1.037 25 Q HN 0.514 nan 8.270 nan 0.000 0.511 26 L N 2.101 123.236 121.223 -0.145 0.000 2.483 26 L HA -0.017 4.349 4.340 0.043 0.000 0.276 26 L C 0.957 177.779 176.870 -0.081 0.000 1.213 26 L CA -0.012 54.764 54.840 -0.107 0.000 0.843 26 L CB 0.308 42.298 42.059 -0.114 0.000 1.107 26 L HN -0.037 nan 8.230 nan 0.000 0.487 27 E N 1.646 121.811 120.200 -0.058 0.000 2.408 27 E HA -0.047 4.329 4.350 0.043 0.000 0.259 27 E C 0.206 176.788 176.600 -0.030 0.000 1.110 27 E CA -0.013 56.364 56.400 -0.038 0.000 0.929 27 E CB 0.596 30.280 29.700 -0.027 0.000 0.971 27 E HN 0.458 nan 8.360 nan 0.000 0.438 28 D N 0.486 120.876 120.400 -0.017 0.000 2.347 28 D HA 0.011 4.677 4.640 0.043 0.000 0.215 28 D C 0.389 176.692 176.300 0.005 0.000 0.976 28 D CA 0.537 54.536 54.000 -0.002 0.000 0.884 28 D CB 0.318 41.121 40.800 0.006 0.000 0.915 28 D HN 0.171 nan 8.370 nan 0.000 0.526 29 I N 0.569 121.141 120.570 0.002 0.000 2.534 29 I HA 0.312 4.508 4.170 0.043 0.000 0.288 29 I C -1.644 174.485 176.117 0.019 0.000 1.077 29 I CA -0.741 60.565 61.300 0.010 0.000 1.051 29 I CB 1.808 39.807 38.000 -0.001 0.000 1.234 29 I HN -0.265 nan 8.210 nan 0.000 0.425 30 I N 8.254 128.857 120.570 0.055 0.000 2.468 30 I HA 0.614 4.810 4.170 0.043 0.000 0.284 30 I C 0.866 177.106 176.117 0.205 0.000 1.038 30 I CA -0.234 61.104 61.300 0.063 0.000 1.083 30 I CB 1.257 39.252 38.000 -0.007 0.000 1.223 30 I HN 0.890 nan 8.210 nan 0.000 0.443 31 G N 4.956 113.837 108.800 0.135 0.000 2.622 31 G HA2 -0.359 3.626 3.960 0.043 0.000 0.307 31 G HA3 -0.359 3.626 3.960 0.043 0.000 0.307 31 G C 0.668 175.577 174.900 0.016 0.000 1.226 31 G CA 0.708 45.878 45.100 0.118 0.000 0.997 31 G HN 0.724 nan 8.290 nan 0.000 0.551 32 T N -1.862 112.603 114.554 -0.149 0.000 3.273 32 T HA 0.488 4.864 4.350 0.043 0.000 0.254 32 T C 0.290 174.789 174.700 -0.336 0.000 1.002 32 T CA 0.749 62.705 62.100 -0.240 0.000 0.913 32 T CB -0.185 68.522 68.868 -0.268 0.000 1.056 32 T HN 0.781 nan 8.240 nan 0.000 0.576 33 H N 0.857 119.890 119.070 -0.063 0.000 2.504 33 H HA 0.516 5.098 4.556 0.043 0.000 0.322 33 H C -0.099 175.178 175.328 -0.085 0.000 1.055 33 H CA -0.556 55.447 56.048 -0.075 0.000 1.231 33 H CB 1.045 30.777 29.762 -0.050 0.000 1.417 33 H HN 0.047 nan 8.280 nan 0.000 0.472 34 T N 4.860 119.387 114.554 -0.045 0.000 2.817 34 T HA 0.272 4.648 4.350 0.043 0.000 0.293 34 T C 0.296 175.021 174.700 0.042 0.000 0.964 34 T CA -0.506 61.566 62.100 -0.048 0.000 1.085 34 T CB 0.278 69.030 68.868 -0.194 0.000 0.921 34 T HN 0.345 nan 8.240 nan 0.000 0.502 35 I N 3.639 124.240 120.570 0.051 0.000 2.362 35 I HA 0.405 4.600 4.170 0.043 0.000 0.289 35 I C -0.199 175.960 176.117 0.071 0.000 0.994 35 I CA -0.900 60.428 61.300 0.047 0.000 1.158 35 I CB 1.532 39.533 38.000 0.001 0.000 1.315 35 I HN 0.511 nan 8.210 nan 0.000 0.451 36 D N 5.928 126.381 120.400 0.088 0.000 2.185 36 D HA 0.501 5.167 4.640 0.043 0.000 0.247 36 D C -0.270 176.043 176.300 0.021 0.000 1.027 36 D CA -0.384 53.673 54.000 0.096 0.000 0.861 36 D CB 1.921 42.847 40.800 0.210 0.000 1.202 36 D HN 0.311 nan 8.370 nan 0.000 0.453 37 K N 1.016 121.452 120.400 0.061 0.000 2.270 37 K HA 0.686 5.032 4.320 0.043 0.000 0.255 37 K C -1.165 175.542 176.600 0.177 0.000 0.936 37 K CA -0.978 55.374 56.287 0.109 0.000 0.809 37 K CB 2.247 34.813 32.500 0.111 0.000 1.131 37 K HN 0.154 nan 8.250 nan 0.000 0.427 38 L N 1.994 123.328 121.223 0.185 0.000 2.470 38 L HA 0.356 4.721 4.340 0.043 0.000 0.268 38 L C -1.352 175.457 176.870 -0.102 0.000 0.964 38 L CA -0.434 54.427 54.840 0.035 0.000 0.839 38 L CB 1.777 43.802 42.059 -0.056 0.000 1.276 38 L HN 0.523 nan 8.230 nan 0.000 0.403 39 K N 5.198 125.281 120.400 -0.529 0.000 2.258 39 K HA 0.563 4.909 4.320 0.043 0.000 0.284 39 K C -1.312 175.025 176.600 -0.437 0.000 1.051 39 K CA -0.432 55.334 56.287 -0.867 0.000 0.923 39 K CB 0.595 32.135 32.500 -1.599 0.000 1.046 39 K HN 0.732 nan 8.250 nan 0.000 0.474 40 L N 6.864 127.875 121.223 -0.353 0.000 2.322 40 L HA 0.474 4.839 4.340 0.043 0.000 0.279 40 L C -1.930 174.925 176.870 -0.026 0.000 1.036 40 L CA -2.431 52.288 54.840 -0.203 0.000 0.807 40 L CB 1.586 43.462 42.059 -0.305 0.000 1.226 40 L HN 0.633 nan 8.230 nan 0.000 0.433 41 P HA 0.035 nan 4.420 nan 0.000 0.271 41 P C -0.507 176.858 177.300 0.107 0.000 1.218 41 P CA -0.289 62.836 63.100 0.042 0.000 0.780 41 P CB 0.579 32.273 31.700 -0.009 0.000 0.901 42 T N 1.125 115.689 114.554 0.016 0.000 3.688 42 T HA 0.257 4.633 4.350 0.043 0.000 0.307 42 T C 0.309 174.814 174.700 -0.326 0.000 1.382 42 T CA 0.344 62.289 62.100 -0.258 0.000 1.136 42 T CB -1.005 67.689 68.868 -0.291 0.000 1.207 42 T HN 0.390 nan 8.240 nan 0.000 0.854 43 S N 1.613 117.111 115.700 -0.336 0.000 2.720 43 S HA 0.410 4.906 4.470 0.043 0.000 0.278 43 S C 0.536 174.961 174.600 -0.293 0.000 1.172 43 S CA -0.769 57.289 58.200 -0.236 0.000 1.019 43 S CB 0.288 63.437 63.200 -0.084 0.000 1.049 43 S HN 0.358 nan 8.310 nan 0.000 0.483 44 F N 3.614 123.401 119.950 -0.271 0.000 2.126 44 F HA 0.030 4.580 4.527 0.039 0.000 0.299 44 F C 2.325 177.937 175.800 -0.314 0.000 1.096 44 F CA 1.354 59.100 58.000 -0.424 0.000 1.255 44 F CB 0.005 38.851 39.000 -0.256 0.000 0.997 44 F HN 0.532 nan 8.300 nan 0.000 0.479 45 K N -0.097 120.323 120.400 0.035 0.000 2.228 45 K HA -0.063 4.283 4.320 0.043 0.000 0.202 45 K C 1.826 178.391 176.600 -0.058 0.000 1.051 45 K CA 0.870 57.121 56.287 -0.060 0.000 0.960 45 K CB -0.052 32.350 32.500 -0.163 0.000 0.743 45 K HN 0.213 nan 8.250 nan 0.000 0.458 46 K N 0.615 120.983 120.400 -0.052 0.000 2.211 46 K HA -0.040 4.305 4.320 0.043 0.000 0.201 46 K C 2.116 178.703 176.600 -0.021 0.000 1.052 46 K CA 0.870 57.135 56.287 -0.037 0.000 0.973 46 K CB 0.141 32.621 32.500 -0.034 0.000 0.766 46 K HN 0.032 nan 8.250 nan 0.000 0.466 47 V N 0.026 119.927 119.914 -0.022 0.000 2.343 47 V HA -0.239 3.907 4.120 0.043 0.000 0.247 47 V C 1.407 177.524 176.094 0.038 0.000 1.051 47 V CA 1.915 64.233 62.300 0.031 0.000 1.036 47 V CB -0.488 31.388 31.823 0.088 0.000 0.654 47 V HN 0.071 nan 8.190 nan 0.000 0.451 48 D N 0.993 121.379 120.400 -0.023 0.000 2.117 48 D HA -0.163 4.503 4.640 0.043 0.000 0.197 48 D C 2.116 178.410 176.300 -0.009 0.000 0.987 48 D CA 1.984 55.875 54.000 -0.181 0.000 0.829 48 D CB -0.571 39.942 40.800 -0.477 0.000 0.961 48 D HN 0.626 nan 8.370 nan 0.000 0.460 49 N N 0.384 119.087 118.700 0.005 0.000 2.120 49 N HA -0.084 4.682 4.740 0.043 0.000 0.188 49 N C 1.773 177.313 175.510 0.050 0.000 1.024 49 N CA 0.733 53.805 53.050 0.037 0.000 0.852 49 N CB -0.155 38.341 38.487 0.014 0.000 1.003 49 N HN 0.119 nan 8.380 nan 0.000 0.424 50 I N 0.092 120.684 120.570 0.036 0.000 2.179 50 I HA -0.234 3.962 4.170 0.043 0.000 0.242 50 I C 2.003 178.156 176.117 0.059 0.000 1.088 50 I CA 0.898 62.217 61.300 0.032 0.000 1.357 50 I CB -0.233 37.771 38.000 0.006 0.000 1.051 50 I HN 0.197 nan 8.210 nan 0.000 0.409 51 I N 0.779 121.405 120.570 0.094 0.000 2.179 51 I HA -0.316 3.880 4.170 0.043 0.000 0.242 51 I C 2.246 178.458 176.117 0.159 0.000 1.088 51 I CA 1.335 62.714 61.300 0.133 0.000 1.357 51 I CB -0.547 37.590 38.000 0.229 0.000 1.051 51 I HN 0.312 nan 8.210 nan 0.000 0.409 52 N N 1.216 120.034 118.700 0.198 0.000 2.069 52 N HA -0.193 4.573 4.740 0.043 0.000 0.191 52 N C 1.766 177.352 175.510 0.127 0.000 1.031 52 N CA 1.448 54.612 53.050 0.190 0.000 0.852 52 N CB -0.304 38.288 38.487 0.176 0.000 1.018 52 N HN 0.363 nan 8.380 nan 0.000 0.423 53 K N -0.123 120.332 120.400 0.092 0.000 2.057 53 K HA 0.007 4.353 4.320 0.043 0.000 0.206 53 K C 1.997 178.638 176.600 0.068 0.000 1.050 53 K CA 1.306 57.633 56.287 0.066 0.000 0.935 53 K CB -0.169 32.359 32.500 0.047 0.000 0.715 53 K HN 0.168 nan 8.250 nan 0.000 0.439 54 T N 1.870 116.470 114.554 0.076 0.000 2.777 54 T HA -0.071 4.304 4.350 0.043 0.000 0.266 54 T C 1.795 176.562 174.700 0.112 0.000 1.040 54 T CA 0.981 63.138 62.100 0.095 0.000 1.141 54 T CB -0.105 68.816 68.868 0.088 0.000 0.868 54 T HN 0.107 nan 8.240 nan 0.000 0.444 55 L N 0.585 121.859 121.223 0.085 0.000 2.217 55 L HA 0.059 4.425 4.340 0.043 0.000 0.211 55 L C 2.897 179.750 176.870 -0.028 0.000 1.107 55 L CA 0.750 55.587 54.840 -0.005 0.000 0.783 55 L CB -0.538 41.456 42.059 -0.109 0.000 0.919 55 L HN 0.243 nan 8.230 nan 0.000 0.442 56 A N -0.218 122.647 122.820 0.076 0.000 2.014 56 A HA -0.114 4.232 4.320 0.043 0.000 0.218 56 A C 2.348 179.958 177.584 0.043 0.000 1.163 56 A CA 1.548 53.644 52.037 0.097 0.000 0.652 56 A CB -0.247 18.810 19.000 0.096 0.000 0.808 56 A HN 0.481 nan 8.150 nan 0.000 0.449 57 S N -1.245 114.469 115.700 0.025 0.000 2.523 57 S HA 0.208 4.703 4.470 0.043 0.000 0.217 57 S C 0.328 174.905 174.600 -0.038 0.000 0.996 57 S CA -0.537 57.664 58.200 0.002 0.000 0.921 57 S CB 0.026 63.234 63.200 0.014 0.000 0.829 57 S HN 0.460 nan 8.310 nan 0.000 0.495 58 N N 1.093 119.750 118.700 -0.071 0.000 2.242 58 N HA 0.218 4.984 4.740 0.043 0.000 0.292 58 N C -1.992 173.331 175.510 -0.310 0.000 1.125 58 N CA -0.423 52.492 53.050 -0.225 0.000 0.783 58 N CB 1.659 39.970 38.487 -0.293 0.000 1.558 58 N HN 0.281 nan 8.380 nan 0.000 0.472 59 H N 1.404 120.176 119.070 -0.498 0.000 2.640 59 H HA 0.342 4.924 4.556 0.043 0.000 0.297 59 H C -1.343 173.626 175.328 -0.598 0.000 1.073 59 H CA 0.086 55.881 56.048 -0.421 0.000 1.305 59 H CB -0.024 29.557 29.762 -0.301 0.000 1.404 59 H HN 0.375 nan 8.280 nan 0.000 0.459 60 Y N 3.178 123.107 120.300 -0.618 0.000 2.429 60 Y HA 0.183 4.759 4.550 0.043 0.000 0.342 60 Y C 0.991 176.565 175.900 -0.544 0.000 1.004 60 Y CA -0.909 56.912 58.100 -0.464 0.000 1.075 60 Y CB 1.699 40.034 38.460 -0.210 0.000 1.214 60 Y HN 0.670 nan 8.280 nan 0.000 0.455 61 D N 1.070 121.389 120.400 -0.134 0.000 2.194 61 D HA 0.041 4.707 4.640 0.043 0.000 0.204 61 D C -0.278 176.052 176.300 0.051 0.000 0.964 61 D CA 1.230 55.217 54.000 -0.021 0.000 0.846 61 D CB 0.632 41.478 40.800 0.077 0.000 0.962 61 D HN 0.148 nan 8.370 nan 0.000 0.490 62 V N 0.958 120.914 119.914 0.070 0.000 2.808 62 V HA 0.293 4.439 4.120 0.043 0.000 0.308 62 V C -0.368 175.722 176.094 -0.005 0.000 1.099 62 V CA -0.877 61.452 62.300 0.049 0.000 0.920 62 V CB 3.010 34.856 31.823 0.038 0.000 1.014 62 V HN -0.286 nan 8.190 nan 0.000 0.425 63 V N 5.090 125.006 119.914 0.004 0.000 2.409 63 V HA 0.541 4.686 4.120 0.043 0.000 0.291 63 V C -0.726 175.355 176.094 -0.021 0.000 1.020 63 V CA -0.500 61.763 62.300 -0.062 0.000 0.848 63 V CB 1.603 33.401 31.823 -0.041 0.000 0.990 63 V HN 0.645 nan 8.190 nan 0.000 0.430 64 L N 5.359 126.524 121.223 -0.096 0.000 2.345 64 L HA 0.863 5.229 4.340 0.043 0.000 0.274 64 L C 0.200 176.939 176.870 -0.218 0.000 0.999 64 L CA -0.199 54.568 54.840 -0.122 0.000 0.849 64 L CB 1.150 43.130 42.059 -0.131 0.000 1.220 64 L HN 0.721 nan 8.230 nan 0.000 0.422 65 A N 6.016 128.657 122.820 -0.298 0.000 2.301 65 A HA 0.782 5.128 4.320 0.043 0.000 0.312 65 A C -0.608 176.339 177.584 -1.063 0.000 1.182 65 A CA -0.527 51.194 52.037 -0.526 0.000 0.826 65 A CB 0.402 19.240 19.000 -0.269 0.000 1.134 65 A HN 0.553 nan 8.150 nan 0.000 0.501 66 I N 1.502 121.622 120.570 -0.750 0.000 2.493 66 I HA 0.723 4.919 4.170 0.043 0.000 0.298 66 I C 0.623 176.590 176.117 -0.249 0.000 0.998 66 I CA -0.311 60.645 61.300 -0.575 0.000 1.137 66 I CB 1.145 39.007 38.000 -0.231 0.000 1.310 66 I HN 0.745 nan 8.210 nan 0.000 0.445 67 G N 3.733 112.570 108.800 0.061 0.000 2.690 67 G HA2 0.393 4.379 3.960 0.043 0.000 0.293 67 G HA3 0.393 4.379 3.960 0.043 0.000 0.293 67 G C -1.471 173.725 174.900 0.494 0.000 1.399 67 G CA -0.575 44.839 45.100 0.522 0.000 0.890 67 G HN 0.562 nan 8.290 nan 0.000 0.485 68 Q N 0.161 120.263 119.800 0.502 0.000 2.304 68 Q HA 0.532 4.897 4.340 0.043 0.000 0.260 68 Q C -0.209 176.012 176.000 0.368 0.000 0.965 68 Q CA -0.398 55.639 55.803 0.390 0.000 0.898 68 Q CB 1.070 30.043 28.738 0.391 0.000 1.196 68 Q HN 0.661 nan 8.270 nan 0.000 0.402 69 A N 4.196 127.102 122.820 0.143 0.000 2.786 69 A HA 0.482 4.828 4.320 0.043 0.000 0.346 69 A C 0.203 177.596 177.584 -0.319 0.000 1.265 69 A CA -0.254 51.703 52.037 -0.133 0.000 0.858 69 A CB 0.363 19.194 19.000 -0.282 0.000 1.118 69 A HN 0.822 nan 8.150 nan 0.000 0.482 70 G N 0.079 108.539 108.800 -0.567 0.000 2.313 70 G HA2 0.483 4.468 3.960 0.043 0.000 0.250 70 G HA3 0.483 4.468 3.960 0.043 0.000 0.250 70 G C 1.146 175.707 174.900 -0.564 0.000 1.281 70 G CA 0.621 44.938 45.100 -1.305 0.000 0.917 70 G HN 2.005 nan 8.290 nan 0.000 0.501 71 G N 2.182 110.770 108.800 -0.354 0.000 2.238 71 G HA2 -0.230 3.755 3.960 0.043 0.000 0.217 71 G HA3 -0.230 3.755 3.960 0.043 0.000 0.217 71 G C 0.700 175.560 174.900 -0.066 0.000 0.996 71 G CA 0.002 45.053 45.100 -0.083 0.000 0.632 71 G HN 0.846 nan 8.290 nan 0.000 0.503 72 R N 0.730 121.167 120.500 -0.106 0.000 2.539 72 R HA 0.406 4.772 4.340 0.043 0.000 0.275 72 R C 0.852 177.145 176.300 -0.012 0.000 1.077 72 R CA 0.253 56.321 56.100 -0.053 0.000 1.097 72 R CB 0.292 30.556 30.300 -0.060 0.000 1.018 72 R HN 0.420 nan 8.270 nan 0.000 0.483 73 N N 0.014 118.717 118.700 0.005 0.000 2.234 73 N HA 0.155 4.921 4.740 0.043 0.000 0.227 73 N C -0.922 174.602 175.510 0.024 0.000 1.151 73 N CA -0.331 52.731 53.050 0.020 0.000 0.865 73 N CB 1.180 39.679 38.487 0.019 0.000 1.066 73 N HN 0.480 nan 8.380 nan 0.000 0.515 74 A N -0.012 122.824 122.820 0.027 0.000 2.594 74 A HA 0.663 5.009 4.320 0.043 0.000 0.291 74 A C -1.037 176.576 177.584 0.048 0.000 1.105 74 A CA -0.826 51.231 52.037 0.034 0.000 0.694 74 A CB 0.972 19.990 19.000 0.031 0.000 1.291 74 A HN 0.163 nan 8.150 nan 0.000 0.410 75 I N 1.833 122.432 120.570 0.049 0.000 2.416 75 I HA 0.354 4.550 4.170 0.043 0.000 0.288 75 I C 0.247 176.407 176.117 0.072 0.000 1.051 75 I CA 0.203 61.541 61.300 0.063 0.000 1.375 75 I CB 1.336 39.361 38.000 0.042 0.000 1.407 75 I HN 0.668 nan 8.210 nan 0.000 0.516 76 T N 3.950 118.570 114.554 0.111 0.000 2.963 76 T HA 0.430 4.806 4.350 0.043 0.000 0.328 76 T C -2.609 172.185 174.700 0.156 0.000 1.048 76 T CA -2.314 59.858 62.100 0.121 0.000 1.033 76 T CB 1.316 70.259 68.868 0.126 0.000 1.010 76 T HN 0.131 nan 8.240 nan 0.000 0.469 77 P HA 0.169 nan 4.420 nan 0.000 0.267 77 P C -0.196 177.193 177.300 0.148 0.000 1.200 77 P CA -0.013 63.154 63.100 0.112 0.000 0.772 77 P CB 0.481 32.217 31.700 0.059 0.000 0.855 78 E N 2.320 122.629 120.200 0.181 0.000 2.151 78 E HA 0.157 4.533 4.350 0.043 0.000 0.275 78 E C 0.817 177.494 176.600 0.128 0.000 0.936 78 E CA -0.471 56.034 56.400 0.175 0.000 0.777 78 E CB 1.462 31.302 29.700 0.232 0.000 1.108 78 E HN 0.376 nan 8.360 nan 0.000 0.401 79 R N 1.824 122.386 120.500 0.103 0.000 2.090 79 R HA 0.047 4.412 4.340 0.043 0.000 0.228 79 R C 0.463 176.797 176.300 0.055 0.000 1.110 79 R CA 0.769 56.933 56.100 0.106 0.000 0.973 79 R CB 0.506 30.880 30.300 0.123 0.000 0.869 79 R HN 0.302 nan 8.270 nan 0.000 0.440 80 V N -0.628 119.277 119.914 -0.015 0.000 3.048 80 V HA 0.631 4.777 4.120 0.043 0.000 0.303 80 V C -1.813 174.280 176.094 -0.001 0.000 1.214 80 V CA -0.611 61.604 62.300 -0.142 0.000 0.984 80 V CB 2.062 33.587 31.823 -0.496 0.000 1.054 80 V HN 0.219 nan 8.190 nan 0.000 0.430 81 A N 6.083 128.955 122.820 0.087 0.000 2.355 81 A HA 0.926 5.272 4.320 0.043 0.000 0.324 81 A C -1.130 176.574 177.584 0.200 0.000 1.117 81 A CA -0.659 51.487 52.037 0.181 0.000 0.785 81 A CB 1.258 20.457 19.000 0.332 0.000 1.254 81 A HN 0.659 nan 8.150 nan 0.000 0.453 82 I N 1.361 122.002 120.570 0.118 0.000 2.562 82 I HA 0.258 4.454 4.170 0.043 0.000 0.301 82 I C 0.158 176.143 176.117 -0.220 0.000 1.003 82 I CA -0.790 60.512 61.300 0.003 0.000 1.127 82 I CB 1.675 39.648 38.000 -0.045 0.000 1.304 82 I HN 0.741 nan 8.210 nan 0.000 0.446 83 N N 5.520 123.988 118.700 -0.387 0.000 3.210 83 N HA 0.286 5.052 4.740 0.043 0.000 0.314 83 N C -0.910 174.334 175.510 -0.444 0.000 1.291 83 N CA 0.321 52.896 53.050 -0.793 0.000 1.202 83 N CB -0.398 37.793 38.487 -0.494 0.000 1.475 83 N HN 0.567 nan 8.380 nan 0.000 0.554 84 I N -0.419 119.946 120.570 -0.343 0.000 2.722 84 I HA 0.221 4.417 4.170 0.043 0.000 0.292 84 I C -1.500 174.534 176.117 -0.138 0.000 1.267 84 I CA -0.798 60.377 61.300 -0.208 0.000 1.036 84 I CB 1.800 39.717 38.000 -0.137 0.000 1.281 84 I HN -0.076 nan 8.210 nan 0.000 0.423 85 D N 5.549 125.870 120.400 -0.131 0.000 2.233 85 D HA 0.371 5.037 4.640 0.043 0.000 0.240 85 D C -1.207 175.001 176.300 -0.154 0.000 1.074 85 D CA 0.234 54.163 54.000 -0.117 0.000 0.838 85 D CB 1.936 42.559 40.800 -0.296 0.000 1.124 85 D HN 0.357 nan 8.370 nan 0.000 0.475 86 D N 1.002 121.361 120.400 -0.068 0.000 2.381 86 D HA 0.306 4.972 4.640 0.043 0.000 0.245 86 D C -1.110 175.204 176.300 0.023 0.000 1.297 86 D CA -0.479 53.482 54.000 -0.065 0.000 0.931 86 D CB 0.666 41.437 40.800 -0.048 0.000 1.334 86 D HN 0.294 nan 8.370 nan 0.000 0.535 87 A N 3.129 125.951 122.820 0.002 0.000 2.354 87 A HA 0.312 4.658 4.320 0.043 0.000 0.281 87 A C 1.457 179.085 177.584 0.075 0.000 1.174 87 A CA -0.420 51.741 52.037 0.207 0.000 0.828 87 A CB 0.594 19.722 19.000 0.213 0.000 1.099 87 A HN 0.584 nan 8.150 nan 0.000 0.516 88 R N 2.223 122.738 120.500 0.025 0.000 2.115 88 R HA 0.017 4.383 4.340 0.043 0.000 0.226 88 R C 0.487 176.766 176.300 -0.034 0.000 1.100 88 R CA 1.559 57.633 56.100 -0.042 0.000 0.980 88 R CB -0.263 29.980 30.300 -0.096 0.000 0.875 88 R HN 0.858 nan 8.270 nan 0.000 0.445 89 I N -3.212 117.347 120.570 -0.019 0.000 3.042 89 I HA 0.589 4.785 4.170 0.043 0.000 0.310 89 I C -2.827 173.398 176.117 0.180 0.000 1.117 89 I CA -3.523 57.799 61.300 0.037 0.000 1.003 89 I CB 2.314 40.312 38.000 -0.004 0.000 1.228 89 I HN -0.246 nan 8.210 nan 0.000 0.443 90 P HA 0.137 nan 4.420 nan 0.000 0.272 90 P C -1.250 176.251 177.300 0.334 0.000 1.230 90 P CA -0.007 63.216 63.100 0.204 0.000 0.788 90 P CB 0.401 32.182 31.700 0.135 0.000 0.949 91 D N 0.708 121.294 120.400 0.310 0.000 2.398 91 D HA 0.003 4.669 4.640 0.043 0.000 0.264 91 D C 0.649 177.048 176.300 0.165 0.000 1.263 91 D CA -0.063 54.053 54.000 0.193 0.000 1.037 91 D CB -0.300 40.474 40.800 -0.043 0.000 1.101 91 D HN 0.096 nan 8.370 nan 0.000 0.551 92 N N -0.669 118.087 118.700 0.094 0.000 2.520 92 N HA -0.060 4.706 4.740 0.043 0.000 0.185 92 N C -0.054 175.506 175.510 0.085 0.000 1.068 92 N CA 0.523 53.633 53.050 0.100 0.000 0.911 92 N CB -0.119 38.416 38.487 0.080 0.000 0.961 92 N HN 0.381 nan 8.380 nan 0.000 0.446 93 D N -0.088 120.368 120.400 0.095 0.000 2.342 93 D HA 0.004 4.670 4.640 0.043 0.000 0.221 93 D C -0.095 176.280 176.300 0.127 0.000 1.101 93 D CA 0.024 54.079 54.000 0.091 0.000 0.837 93 D CB 0.060 40.904 40.800 0.074 0.000 0.938 93 D HN -0.004 nan 8.370 nan 0.000 0.508 94 D N -0.169 120.320 120.400 0.148 0.000 2.870 94 D HA -0.246 4.420 4.640 0.043 0.000 0.228 94 D C -0.894 175.533 176.300 0.213 0.000 1.147 94 D CA 0.324 54.413 54.000 0.149 0.000 0.757 94 D CB -1.465 39.396 40.800 0.103 0.000 1.091 94 D HN 0.193 nan 8.370 nan 0.000 0.429 95 F N 1.248 121.235 119.950 0.062 0.000 2.436 95 F HA 0.553 5.083 4.527 0.005 0.000 0.340 95 F C -0.048 175.787 175.800 0.057 0.000 1.113 95 F CA -0.673 57.348 58.000 0.035 0.000 1.022 95 F CB 1.553 40.565 39.000 0.020 0.000 1.128 95 F HN -0.017 nan 8.300 nan 0.000 0.466 96 Q N 8.445 127.936 119.800 -0.516 0.000 3.064 96 Q HA 0.350 4.715 4.340 0.043 0.000 0.258 96 Q C -2.716 172.852 176.000 -0.720 0.000 0.972 96 Q CA -2.175 53.347 55.803 -0.468 0.000 0.761 96 Q CB 1.055 29.706 28.738 -0.145 0.000 1.281 96 Q HN 0.367 nan 8.270 nan 0.000 0.455 97 P HA 0.155 nan 4.420 nan 0.000 0.271 97 P C -0.623 176.384 177.300 -0.488 0.000 1.220 97 P CA 0.235 62.817 63.100 -0.863 0.000 0.768 97 P CB 0.942 31.996 31.700 -1.077 0.000 0.848 98 I N 2.904 123.297 120.570 -0.295 0.000 2.410 98 I HA 0.141 4.337 4.170 0.043 0.000 0.286 98 I C -0.088 175.944 176.117 -0.143 0.000 1.009 98 I CA -0.568 60.622 61.300 -0.184 0.000 1.111 98 I CB 1.278 39.201 38.000 -0.128 0.000 1.262 98 I HN 0.311 nan 8.210 nan 0.000 0.443 99 D N 4.242 124.566 120.400 -0.127 0.000 2.723 99 D HA -0.146 4.520 4.640 0.043 0.000 0.236 99 D C -0.248 175.988 176.300 -0.107 0.000 1.138 99 D CA 0.891 54.831 54.000 -0.101 0.000 0.676 99 D CB -0.531 40.224 40.800 -0.075 0.000 1.069 99 D HN 0.449 nan 8.370 nan 0.000 0.430 100 Q N -0.474 119.244 119.800 -0.138 0.000 2.293 100 Q HA 0.690 5.056 4.340 0.043 0.000 0.261 100 Q C 0.331 176.247 176.000 -0.140 0.000 0.960 100 Q CA -0.548 55.179 55.803 -0.127 0.000 0.882 100 Q CB 1.804 30.458 28.738 -0.140 0.000 1.275 100 Q HN 0.285 nan 8.270 nan 0.000 0.445 101 A N 3.000 125.746 122.820 -0.124 0.000 2.520 101 A HA 0.127 4.473 4.320 0.043 0.000 0.235 101 A C 1.013 178.476 177.584 -0.202 0.000 1.065 101 A CA 0.083 52.025 52.037 -0.159 0.000 0.764 101 A CB 0.119 19.057 19.000 -0.103 0.000 1.002 101 A HN 0.860 nan 8.150 nan 0.000 0.502 102 I N 0.737 121.106 120.570 -0.335 0.000 2.296 102 I HA 0.018 4.213 4.170 0.043 0.000 0.242 102 I C 0.239 176.034 176.117 -0.537 0.000 1.087 102 I CA 0.725 61.751 61.300 -0.456 0.000 1.393 102 I CB -0.183 37.410 38.000 -0.678 0.000 1.093 102 I HN 0.568 nan 8.210 nan 0.000 0.421 103 H N 1.017 120.020 119.070 -0.112 0.000 2.906 103 H HA 0.345 4.928 4.556 0.046 0.000 0.324 103 H C 0.559 175.886 175.328 -0.003 0.000 0.973 103 H CA -0.441 55.544 56.048 -0.106 0.000 1.321 103 H CB 2.060 31.593 29.762 -0.381 0.000 1.535 103 H HN 0.050 nan 8.280 nan 0.000 0.518 104 L N 1.318 122.607 121.223 0.111 0.000 2.191 104 L HA -0.165 4.200 4.340 0.043 0.000 0.212 104 L C 1.766 178.713 176.870 0.128 0.000 1.103 104 L CA 1.399 56.290 54.840 0.085 0.000 0.769 104 L CB 0.031 42.124 42.059 0.057 0.000 0.908 104 L HN 0.573 nan 8.230 nan 0.000 0.438 105 D N -0.704 119.807 120.400 0.185 0.000 2.328 105 D HA 0.025 4.691 4.640 0.043 0.000 0.221 105 D C 0.882 177.371 176.300 0.315 0.000 1.072 105 D CA 0.151 54.277 54.000 0.210 0.000 0.850 105 D CB -0.089 40.831 40.800 0.202 0.000 0.922 105 D HN 0.122 nan 8.370 nan 0.000 0.516 106 G N -0.064 108.979 108.800 0.406 0.000 2.502 106 G HA2 0.524 4.510 3.960 0.043 0.000 0.305 106 G HA3 0.524 4.510 3.960 0.043 0.000 0.305 106 G C -0.143 174.936 174.900 0.298 0.000 1.190 106 G CA -0.302 45.127 45.100 0.548 0.000 0.933 106 G HN 0.305 nan 8.290 nan 0.000 0.503 107 A N 0.737 123.634 122.820 0.129 0.000 2.406 107 A HA 0.508 4.854 4.320 0.043 0.000 0.243 107 A C -0.647 176.898 177.584 -0.066 0.000 1.082 107 A CA -0.758 51.201 52.037 -0.131 0.000 0.786 107 A CB 0.469 19.156 19.000 -0.522 0.000 1.029 107 A HN 0.468 nan 8.150 nan 0.000 0.495 108 P HA 0.077 nan 4.420 nan 0.000 0.226 108 P C 0.204 177.491 177.300 -0.020 0.000 1.153 108 P CA 1.830 64.915 63.100 -0.026 0.000 0.777 108 P CB 0.107 31.795 31.700 -0.020 0.000 0.794 109 A N -1.389 121.383 122.820 -0.079 0.000 2.604 109 A HA 0.644 4.990 4.320 0.043 0.000 0.295 109 A C -1.899 175.546 177.584 -0.233 0.000 1.067 109 A CA -0.527 51.480 52.037 -0.051 0.000 0.683 109 A CB 0.724 19.667 19.000 -0.095 0.000 1.281 109 A HN -0.128 nan 8.150 nan 0.000 0.407 110 Y N -0.198 120.189 120.300 0.145 0.000 2.361 110 Y HA 0.604 5.179 4.550 0.042 0.000 0.337 110 Y C -0.579 175.415 175.900 0.157 0.000 0.965 110 Y CA -0.781 57.426 58.100 0.179 0.000 1.091 110 Y CB 1.687 40.203 38.460 0.092 0.000 1.182 110 Y HN 0.569 nan 8.280 nan 0.000 0.450 111 F N 1.284 121.437 119.950 0.337 0.000 2.410 111 F HA 0.250 4.804 4.527 0.045 0.000 0.348 111 F C 1.002 176.893 175.800 0.151 0.000 1.106 111 F CA -0.393 57.734 58.000 0.212 0.000 1.163 111 F CB 1.149 40.227 39.000 0.131 0.000 1.129 111 F HN 0.386 nan 8.300 nan 0.000 0.516 112 S N 2.561 118.344 115.700 0.138 0.000 2.552 112 S HA -0.068 4.428 4.470 0.043 0.000 0.289 112 S C 0.835 175.261 174.600 -0.290 0.000 1.304 112 S CA -0.601 57.403 58.200 -0.327 0.000 1.063 112 S CB 0.073 63.174 63.200 -0.164 0.000 0.848 112 S HN 0.713 nan 8.310 nan 0.000 0.499 113 N N 4.958 123.308 118.700 -0.583 0.000 2.251 113 N HA 0.160 4.926 4.740 0.043 0.000 0.217 113 N C -0.206 175.191 175.510 -0.188 0.000 1.124 113 N CA -0.148 52.756 53.050 -0.244 0.000 0.843 113 N CB -0.354 38.061 38.487 -0.120 0.000 1.024 113 N HN 0.489 nan 8.380 nan 0.000 0.501 114 L N 0.606 121.699 121.223 -0.217 0.000 2.439 114 L HA 0.434 4.800 4.340 0.043 0.000 0.259 114 L C -1.797 175.031 176.870 -0.070 0.000 1.129 114 L CA -2.152 52.619 54.840 -0.116 0.000 0.803 114 L CB 1.099 43.090 42.059 -0.114 0.000 1.161 114 L HN -0.047 nan 8.230 nan 0.000 0.462 115 P HA 0.012 nan 4.420 nan 0.000 0.244 115 P C 0.838 178.114 177.300 -0.039 0.000 1.769 115 P CA -0.175 62.897 63.100 -0.047 0.000 1.102 115 P CB 0.217 31.889 31.700 -0.045 0.000 1.937 116 V N 1.380 121.280 119.914 -0.023 0.000 2.490 116 V HA -0.234 3.912 4.120 0.043 0.000 0.250 116 V C 2.040 178.134 176.094 0.001 0.000 1.061 116 V CA 1.345 63.644 62.300 -0.002 0.000 1.064 116 V CB -1.282 30.559 31.823 0.030 0.000 0.670 116 V HN 0.171 nan 8.190 nan 0.000 0.461 117 K N 1.276 121.669 120.400 -0.012 0.000 2.103 117 K HA 0.238 4.583 4.320 0.043 0.000 0.204 117 K C 1.512 178.097 176.600 -0.026 0.000 1.052 117 K CA 0.938 57.217 56.287 -0.014 0.000 0.945 117 K CB -0.348 32.137 32.500 -0.025 0.000 0.722 117 K HN 0.648 nan 8.250 nan 0.000 0.443 121 Q N 2.524 122.323 119.800 -0.001 0.000 2.167 121 Q HA -0.038 4.328 4.340 0.043 0.000 0.202 121 Q C 2.229 178.226 176.000 -0.004 0.000 0.970 121 Q CA 2.393 58.195 55.803 -0.001 0.000 0.855 121 Q CB -0.371 28.365 28.738 -0.004 0.000 0.911 121 Q HN 0.632 nan 8.270 nan 0.000 0.438 122 S N -0.650 115.044 115.700 -0.009 0.000 2.382 122 S HA -0.171 4.325 4.470 0.043 0.000 0.228 122 S C 1.940 176.534 174.600 -0.010 0.000 1.027 122 S CA 1.308 59.501 58.200 -0.012 0.000 0.991 122 S CB -0.607 62.581 63.200 -0.021 0.000 0.823 122 S HN 0.463 nan 8.310 nan 0.000 0.469 123 I N 1.470 122.035 120.570 -0.008 0.000 2.179 123 I HA -0.126 4.070 4.170 0.043 0.000 0.242 123 I C 2.478 178.596 176.117 0.001 0.000 1.088 123 I CA 1.434 62.732 61.300 -0.003 0.000 1.357 123 I CB -0.422 37.579 38.000 0.002 0.000 1.051 123 I HN 0.281 nan 8.210 nan 0.000 0.409 124 I N 0.920 121.493 120.570 0.004 0.000 2.264 124 I HA -0.311 3.885 4.170 0.043 0.000 0.248 124 I C 2.037 178.157 176.117 0.004 0.000 1.111 124 I CA 1.267 62.571 61.300 0.006 0.000 1.382 124 I CB -0.573 37.432 38.000 0.008 0.000 1.060 124 I HN 0.321 nan 8.210 nan 0.000 0.418 125 N N 0.521 119.222 118.700 0.001 0.000 2.289 125 N HA -0.166 4.600 4.740 0.043 0.000 0.184 125 N C 1.648 177.158 175.510 -0.000 0.000 1.016 125 N CA 0.926 53.976 53.050 0.000 0.000 0.872 125 N CB -0.226 38.260 38.487 -0.001 0.000 0.973 125 N HN 0.395 nan 8.380 nan 0.000 0.433 126 Q N -0.486 119.314 119.800 -0.002 0.000 2.482 126 Q HA 0.140 4.506 4.340 0.043 0.000 0.209 126 Q C 0.861 176.861 176.000 0.000 0.000 0.961 126 Q CA 0.457 56.259 55.803 -0.002 0.000 0.945 126 Q CB 0.061 28.796 28.738 -0.005 0.000 1.012 126 Q HN 0.451 nan 8.270 nan 0.000 0.515 127 G N 0.578 109.379 108.800 0.002 0.000 2.132 127 G HA2 -0.244 3.742 3.960 0.043 0.000 0.234 127 G HA3 -0.244 3.742 3.960 0.043 0.000 0.234 127 G C -0.091 174.812 174.900 0.006 0.000 0.989 127 G CA -0.029 45.074 45.100 0.004 0.000 0.676 127 G HN 0.269 nan 8.290 nan 0.000 0.522 128 L N 0.781 122.008 121.223 0.006 0.000 2.334 128 L HA 0.529 4.894 4.340 0.043 0.000 0.275 128 L C -1.873 175.004 176.870 0.012 0.000 1.036 128 L CA -2.501 52.344 54.840 0.009 0.000 0.807 128 L CB 1.504 43.568 42.059 0.008 0.000 1.231 128 L HN -0.145 nan 8.230 nan 0.000 0.438 129 P HA 0.180 nan 4.420 nan 0.000 0.271 129 P C -0.496 176.817 177.300 0.022 0.000 1.233 129 P CA -0.049 63.062 63.100 0.019 0.000 0.764 129 P CB 0.739 32.451 31.700 0.020 0.000 0.825 130 G N 1.475 110.288 108.800 0.022 0.000 2.682 130 G HA2 0.712 4.698 3.960 0.043 0.000 0.300 130 G HA3 0.712 4.698 3.960 0.043 0.000 0.300 130 G C -1.794 173.123 174.900 0.029 0.000 1.391 130 G CA -0.651 44.465 45.100 0.026 0.000 0.990 130 G HN 0.596 nan 8.290 nan 0.000 0.501 131 A N 0.723 123.565 122.820 0.037 0.000 2.604 131 A HA 0.691 5.037 4.320 0.043 0.000 0.295 131 A C -1.683 175.932 177.584 0.050 0.000 1.067 131 A CA -0.681 51.379 52.037 0.039 0.000 0.683 131 A CB 1.861 20.882 19.000 0.035 0.000 1.281 131 A HN 1.540 nan 8.150 nan 0.000 0.407 132 L N 1.708 122.962 121.223 0.051 0.000 2.283 132 L HA 0.603 4.969 4.340 0.043 0.000 0.287 132 L C 0.508 177.418 176.870 0.067 0.000 1.073 132 L CA 0.354 55.231 54.840 0.063 0.000 0.822 132 L CB 0.886 42.982 42.059 0.061 0.000 1.186 132 L HN 0.723 nan 8.230 nan 0.000 0.436 133 S N 3.987 119.736 115.700 0.081 0.000 2.562 133 S HA 0.373 4.869 4.470 0.043 0.000 0.275 133 S C 0.607 175.250 174.600 0.072 0.000 1.281 133 S CA -0.562 57.683 58.200 0.075 0.000 1.045 133 S CB 0.481 63.739 63.200 0.098 0.000 0.962 133 S HN 0.784 nan 8.310 nan 0.000 0.503 134 N N 1.988 120.718 118.700 0.050 0.000 2.203 134 N HA 0.132 4.898 4.740 0.043 0.000 0.207 134 N C -0.730 174.788 175.510 0.013 0.000 1.130 134 N CA 0.042 53.113 53.050 0.035 0.000 0.861 134 N CB 0.952 39.462 38.487 0.038 0.000 1.005 134 N HN 0.458 nan 8.380 nan 0.000 0.507 135 S N -0.277 115.435 115.700 0.019 0.000 2.619 135 S HA 0.582 5.077 4.470 0.043 0.000 0.280 135 S C -0.247 174.368 174.600 0.025 0.000 1.150 135 S CA -0.551 57.654 58.200 0.008 0.000 0.978 135 S CB 1.402 64.597 63.200 -0.009 0.000 1.041 135 S HN 0.134 nan 8.310 nan 0.000 0.485 136 A N 3.302 126.145 122.820 0.039 0.000 2.337 136 A HA 0.650 4.996 4.320 0.043 0.000 0.227 136 A C 1.355 178.971 177.584 0.053 0.000 1.259 136 A CA 0.510 52.598 52.037 0.085 0.000 0.870 136 A CB -1.329 17.662 19.000 -0.015 0.000 0.927 136 A HN 2.130 nan 8.150 nan 0.000 0.497 137 G N -0.752 108.048 108.800 -0.000 0.000 2.632 137 G HA2 -0.073 3.913 3.960 0.043 0.000 0.224 137 G HA3 -0.073 3.913 3.960 0.043 0.000 0.224 137 G C 0.356 175.278 174.900 0.035 0.000 1.341 137 G CA 0.530 45.631 45.100 0.002 0.000 0.880 137 G HN 1.474 nan 8.290 nan 0.000 0.566 138 T N -2.834 111.765 114.554 0.076 0.000 3.393 138 T HA 0.599 4.974 4.350 0.043 0.000 0.298 138 T C 0.113 174.964 174.700 0.251 0.000 1.004 138 T CA 0.642 62.805 62.100 0.105 0.000 0.956 138 T CB 0.002 68.899 68.868 0.048 0.000 1.182 138 T HN 1.149 nan 8.240 nan 0.000 0.497 139 F N 0.597 120.574 119.950 0.045 0.000 2.809 139 F HA 0.644 5.189 4.527 0.031 0.000 0.347 139 F C 1.497 177.200 175.800 -0.163 0.000 1.306 139 F CA -1.366 56.655 58.000 0.035 0.000 1.084 139 F CB 0.537 39.471 39.000 -0.110 0.000 1.761 139 F HN -0.172 nan 8.300 nan 0.000 0.485 140 V N 0.838 120.074 119.914 -1.129 0.000 2.515 140 V HA -0.297 3.849 4.120 0.043 0.000 0.250 140 V C 2.241 178.050 176.094 -0.475 0.000 1.058 140 V CA 1.918 63.509 62.300 -1.180 0.000 1.064 140 V CB -1.352 29.474 31.823 -1.662 0.000 0.675 140 V HN 0.897 nan 8.190 nan 0.000 0.461 141 C N 0.484 119.562 119.300 -0.370 0.000 2.453 141 C HA -0.110 4.376 4.460 0.043 0.000 0.277 141 C C 2.617 177.396 174.990 -0.353 0.000 1.262 141 C CA 0.911 59.748 59.018 -0.303 0.000 1.718 141 C CB -1.637 25.877 27.740 -0.376 0.000 2.031 141 C HN 0.658 nan 8.230 nan 0.000 0.480 142 N N 0.977 119.581 118.700 -0.160 0.000 2.120 142 N HA -0.229 4.536 4.740 0.043 0.000 0.188 142 N C 1.737 177.317 175.510 0.117 0.000 1.024 142 N CA 1.877 54.908 53.050 -0.031 0.000 0.852 142 N CB -0.676 37.829 38.487 0.031 0.000 1.003 142 N HN 0.758 nan 8.380 nan 0.000 0.424 143 H N -1.131 117.968 119.070 0.048 0.000 2.352 143 H HA -0.074 4.510 4.556 0.047 0.000 0.299 143 H C 1.555 177.013 175.328 0.216 0.000 1.097 143 H CA 2.382 58.509 56.048 0.132 0.000 1.311 143 H CB -0.280 29.553 29.762 0.119 0.000 1.377 143 H HN 0.199 nan 8.280 nan 0.000 0.504 144 T N 0.782 115.552 114.554 0.359 0.000 2.737 144 T HA -0.132 4.244 4.350 0.043 0.000 0.265 144 T C 1.980 176.891 174.700 0.351 0.000 1.038 144 T CA 1.108 63.448 62.100 0.399 0.000 1.144 144 T CB -0.398 68.769 68.868 0.498 0.000 0.866 144 T HN 0.183 nan 8.240 nan 0.000 0.434 145 L N 0.420 121.837 121.223 0.324 0.000 2.012 145 L HA -0.067 4.299 4.340 0.043 0.000 0.210 145 L C 2.134 179.160 176.870 0.261 0.000 1.073 145 L CA 1.733 56.777 54.840 0.340 0.000 0.748 145 L CB -0.923 41.309 42.059 0.289 0.000 0.891 145 L HN 0.309 nan 8.230 nan 0.000 0.431 146 Y N -0.731 119.668 120.300 0.164 0.000 2.145 146 Y HA -0.327 4.250 4.550 0.045 0.000 0.286 146 Y C 2.829 178.826 175.900 0.163 0.000 1.145 146 Y CA 2.238 60.449 58.100 0.186 0.000 1.148 146 Y CB -0.406 38.114 38.460 0.101 0.000 0.981 146 Y HN 0.515 nan 8.280 nan 0.000 0.507 147 H N -0.177 118.965 119.070 0.120 0.000 2.353 147 H HA -0.146 4.437 4.556 0.046 0.000 0.300 147 H C 2.025 177.330 175.328 -0.037 0.000 1.090 147 H CA 2.258 58.384 56.048 0.131 0.000 1.327 147 H CB -0.429 29.453 29.762 0.200 0.000 1.383 147 H HN 0.405 nan 8.280 nan 0.000 0.508 148 L N -0.787 120.333 121.223 -0.172 0.000 2.042 148 L HA -0.118 4.248 4.340 0.043 0.000 0.210 148 L C 2.819 179.066 176.870 -1.037 0.000 1.076 148 L CA 1.280 55.867 54.840 -0.422 0.000 0.749 148 L CB -0.794 41.153 42.059 -0.185 0.000 0.893 148 L HN 0.484 nan 8.230 nan 0.000 0.432 149 G N -1.234 106.828 108.800 -1.230 0.000 2.422 149 G HA2 -0.343 3.642 3.960 0.043 0.000 0.218 149 G HA3 -0.343 3.642 3.960 0.043 0.000 0.218 149 G C 1.485 175.412 174.900 -1.623 0.000 1.146 149 G CA 0.732 44.873 45.100 -1.599 0.000 0.769 149 G HN 0.354 nan 8.290 nan 0.000 0.547 150 Y N 1.145 120.626 120.300 -1.365 0.000 2.145 150 Y HA -0.034 4.544 4.550 0.046 0.000 0.286 150 Y C 2.577 178.077 175.900 -0.667 0.000 1.145 150 Y CA 1.361 58.905 58.100 -0.927 0.000 1.148 150 Y CB -0.235 37.955 38.460 -0.451 0.000 0.981 150 Y HN 0.106 nan 8.280 nan 0.000 0.507 151 L N 0.094 120.977 121.223 -0.567 0.000 2.046 151 L HA -0.251 4.115 4.340 0.043 0.000 0.208 151 L C 2.704 179.366 176.870 -0.348 0.000 1.077 151 L CA 1.665 56.278 54.840 -0.379 0.000 0.747 151 L CB -0.726 41.233 42.059 -0.166 0.000 0.896 151 L HN 0.302 nan 8.230 nan 0.000 0.432 152 Q N 0.254 119.798 119.800 -0.426 0.000 2.084 152 Q HA -0.265 4.101 4.340 0.043 0.000 0.202 152 Q C 1.724 177.543 176.000 -0.301 0.000 0.978 152 Q CA 2.098 57.743 55.803 -0.264 0.000 0.844 152 Q CB -0.126 28.466 28.738 -0.243 0.000 0.898 152 Q HN 0.456 nan 8.270 nan 0.000 0.426 153 D N -0.095 120.019 120.400 -0.477 0.000 2.097 153 D HA -0.133 4.533 4.640 0.043 0.000 0.197 153 D C 1.417 177.456 176.300 -0.434 0.000 0.984 153 D CA 1.269 55.043 54.000 -0.376 0.000 0.826 153 D CB 0.257 40.833 40.800 -0.375 0.000 0.973 153 D HN 0.049 nan 8.370 nan 0.000 0.460 154 K N -0.966 119.025 120.400 -0.681 0.000 2.323 154 K HA 0.069 4.415 4.320 0.043 0.000 0.197 154 K C 1.383 177.386 176.600 -0.994 0.000 1.043 154 K CA 0.692 56.456 56.287 -0.872 0.000 0.997 154 K CB 0.267 32.013 32.500 -1.256 0.000 0.807 154 K HN 0.438 nan 8.250 nan 0.000 0.497 155 H N -2.160 116.611 119.070 -0.499 0.000 3.207 155 H HA 0.163 4.745 4.556 0.042 0.000 0.237 155 H C -0.210 174.760 175.328 -0.598 0.000 0.959 155 H CA 0.149 55.821 56.048 -0.628 0.000 1.091 155 H CB 0.704 29.892 29.762 -0.957 0.000 1.447 155 H HN -0.037 nan 8.280 nan 0.000 0.477 156 Y N 2.617 122.883 120.300 -0.057 0.000 2.748 156 Y HA 0.282 4.858 4.550 0.042 0.000 0.359 156 Y C -1.871 173.968 175.900 -0.102 0.000 1.030 156 Y CA -2.941 55.135 58.100 -0.042 0.000 1.169 156 Y CB 0.946 39.404 38.460 -0.004 0.000 1.127 156 Y HN 0.046 nan 8.280 nan 0.000 0.644 157 P HA -0.175 nan 4.420 nan 0.000 0.222 157 P C 0.846 178.029 177.300 -0.195 0.000 1.147 157 P CA 1.732 64.704 63.100 -0.213 0.000 0.790 157 P CB 0.413 31.887 31.700 -0.375 0.000 0.780 158 H N -1.221 117.923 119.070 0.123 0.000 2.539 158 H HA 0.147 4.729 4.556 0.043 0.000 0.267 158 H C 0.973 176.374 175.328 0.121 0.000 0.982 158 H CA -0.439 55.677 56.048 0.115 0.000 1.146 158 H CB -0.259 29.573 29.762 0.118 0.000 1.382 158 H HN 0.143 nan 8.280 nan 0.000 0.577 159 L N 2.016 123.364 121.223 0.208 0.000 2.416 159 L HA 0.166 4.531 4.340 0.043 0.000 0.272 159 L C 0.267 177.267 176.870 0.217 0.000 1.161 159 L CA -0.003 54.941 54.840 0.174 0.000 0.845 159 L CB 0.551 42.694 42.059 0.141 0.000 1.119 159 L HN -0.052 nan 8.230 nan 0.000 0.464 160 R N 4.987 125.592 120.500 0.175 0.000 2.532 160 R HA 0.665 5.031 4.340 0.043 0.000 0.295 160 R C -1.297 175.112 176.300 0.183 0.000 0.968 160 R CA -0.525 55.657 56.100 0.136 0.000 0.916 160 R CB 1.543 31.869 30.300 0.044 0.000 1.124 160 R HN 0.670 nan 8.270 nan 0.000 0.463 161 F N -1.603 118.361 119.950 0.023 0.000 2.631 161 F HA 0.854 5.407 4.527 0.043 0.000 0.308 161 F C -0.474 175.354 175.800 0.047 0.000 1.097 161 F CA -0.840 57.172 58.000 0.020 0.000 0.952 161 F CB 1.925 40.933 39.000 0.014 0.000 1.307 161 F HN 0.651 nan 8.300 nan 0.000 0.450 162 G N 0.694 109.551 108.800 0.095 0.000 2.548 162 G HA2 0.573 4.559 3.960 0.043 0.000 0.301 162 G HA3 0.573 4.559 3.960 0.043 0.000 0.301 162 G C -2.742 172.256 174.900 0.163 0.000 1.349 162 G CA -0.895 44.244 45.100 0.064 0.000 0.792 162 G HN 0.890 nan 8.290 nan 0.000 0.481 163 F N -0.205 119.766 119.950 0.035 0.000 2.581 163 F HA 0.753 5.306 4.527 0.043 0.000 0.311 163 F C -0.917 174.877 175.800 -0.010 0.000 1.113 163 F CA -0.846 57.161 58.000 0.012 0.000 0.935 163 F CB 1.983 40.998 39.000 0.025 0.000 1.232 163 F HN 0.352 nan 8.300 nan 0.000 0.445 164 I N 4.904 125.335 120.570 -0.232 0.000 2.447 164 I HA 0.297 4.492 4.170 0.043 0.000 0.287 164 I C -0.846 175.307 176.117 0.060 0.000 1.023 164 I CA -0.604 60.698 61.300 0.003 0.000 1.083 164 I CB 1.833 39.800 38.000 -0.055 0.000 1.245 164 I HN 0.594 nan 8.210 nan 0.000 0.434 165 H N 4.155 123.410 119.070 0.308 0.000 2.511 165 H HA 0.583 5.164 4.556 0.042 0.000 0.346 165 H C -0.332 175.080 175.328 0.141 0.000 1.128 165 H CA -0.276 55.944 56.048 0.287 0.000 1.342 165 H CB 1.717 31.627 29.762 0.246 0.000 1.470 165 H HN 0.408 nan 8.280 nan 0.000 0.546 166 V N 1.127 121.209 119.914 0.278 0.000 2.914 166 V HA 0.607 4.753 4.120 0.043 0.000 0.314 166 V C -2.854 173.312 176.094 0.119 0.000 1.084 166 V CA -2.824 59.570 62.300 0.156 0.000 0.963 166 V CB 2.096 33.989 31.823 0.116 0.000 1.025 166 V HN 0.572 nan 8.190 nan 0.000 0.432 167 P HA 0.284 nan 4.420 nan 0.000 0.273 167 P C -0.953 176.402 177.300 0.091 0.000 1.250 167 P CA -0.079 63.045 63.100 0.039 0.000 0.793 167 P CB 0.088 31.826 31.700 0.062 0.000 1.011 168 Y N 0.087 120.422 120.300 0.058 0.000 2.757 168 Y HA -0.022 4.552 4.550 0.041 0.000 0.344 168 Y C 1.354 177.275 175.900 0.035 0.000 1.263 168 Y CA 0.195 58.320 58.100 0.042 0.000 1.493 168 Y CB -0.726 37.744 38.460 0.016 0.000 1.342 168 Y HN 0.160 nan 8.280 nan 0.000 0.627 169 I N 0.925 121.621 120.570 0.212 0.000 2.797 169 I HA 0.341 4.537 4.170 0.043 0.000 0.310 169 I C -1.987 174.164 176.117 0.057 0.000 0.990 169 I CA -2.495 58.869 61.300 0.107 0.000 1.228 169 I CB 1.138 39.184 38.000 0.076 0.000 1.406 169 I HN 0.269 nan 8.210 nan 0.000 0.534 170 P HA -0.182 nan 4.420 nan 0.000 0.220 170 P C 1.116 178.397 177.300 -0.031 0.000 1.148 170 P CA 1.439 64.540 63.100 0.002 0.000 0.803 170 P CB -0.120 31.583 31.700 0.005 0.000 0.782 171 E N 0.209 120.393 120.200 -0.026 0.000 2.409 171 E HA -0.193 4.183 4.350 0.043 0.000 0.198 171 E C 1.418 177.965 176.600 -0.087 0.000 1.024 171 E CA 0.808 57.183 56.400 -0.042 0.000 0.861 171 E CB -0.672 29.015 29.700 -0.021 0.000 0.788 171 E HN 0.375 nan 8.360 nan 0.000 0.521 172 Q N 0.678 120.398 119.800 -0.134 0.000 2.392 172 Q HA 0.043 4.409 4.340 0.043 0.000 0.203 172 Q C 1.427 177.176 176.000 -0.418 0.000 0.917 172 Q CA 0.758 56.391 55.803 -0.283 0.000 0.939 172 Q CB 1.145 29.668 28.738 -0.358 0.000 1.063 172 Q HN 0.365 nan 8.270 nan 0.000 0.516 173 V N -2.807 116.947 119.914 -0.267 0.000 3.070 173 V HA 0.335 4.480 4.120 0.043 0.000 0.345 173 V C 0.316 176.337 176.094 -0.121 0.000 1.403 173 V CA -0.466 61.701 62.300 -0.223 0.000 1.155 173 V CB -0.338 31.405 31.823 -0.134 0.000 1.140 173 V HN 0.053 nan 8.190 nan 0.000 0.505 174 I N 3.040 123.545 120.570 -0.108 0.000 2.668 174 I HA 0.456 4.652 4.170 0.043 0.000 0.285 174 I C 1.597 177.675 176.117 -0.065 0.000 1.168 174 I CA 1.539 62.797 61.300 -0.069 0.000 1.424 174 I CB 0.261 38.225 38.000 -0.059 0.000 1.377 174 I HN 0.544 nan 8.210 nan 0.000 0.560 175 G N 4.967 113.738 108.800 -0.047 0.000 2.179 175 G HA2 -0.293 3.693 3.960 0.043 0.000 0.260 175 G HA3 -0.293 3.693 3.960 0.043 0.000 0.260 175 G C 0.338 175.214 174.900 -0.040 0.000 0.977 175 G CA -0.221 44.855 45.100 -0.040 0.000 0.641 175 G HN 0.649 nan 8.290 nan 0.000 0.533 176 K N 0.778 121.150 120.400 -0.047 0.000 2.724 176 K HA 0.298 4.644 4.320 0.043 0.000 0.198 176 K C -1.630 174.958 176.600 -0.020 0.000 1.099 176 K CA -1.314 54.951 56.287 -0.037 0.000 1.025 176 K CB 1.877 34.343 32.500 -0.057 0.000 1.509 176 K HN 0.133 nan 8.250 nan 0.000 0.564 177 P HA -0.123 nan 4.420 nan 0.000 0.226 177 P C -0.131 177.172 177.300 0.005 0.000 1.153 177 P CA 0.949 64.046 63.100 -0.005 0.000 0.777 177 P CB 0.360 32.057 31.700 -0.006 0.000 0.794 178 D N -0.548 119.856 120.400 0.007 0.000 2.328 178 D HA 0.042 4.708 4.640 0.043 0.000 0.221 178 D C 0.142 176.458 176.300 0.027 0.000 1.072 178 D CA 0.556 54.564 54.000 0.014 0.000 0.850 178 D CB 0.033 40.838 40.800 0.009 0.000 0.922 178 D HN 0.130 nan 8.370 nan 0.000 0.516 179 T N 2.399 116.975 114.554 0.037 0.000 2.758 179 T HA 0.352 4.728 4.350 0.043 0.000 0.285 179 T C -2.369 172.384 174.700 0.088 0.000 0.981 179 T CA -1.442 60.703 62.100 0.076 0.000 0.965 179 T CB 2.111 71.040 68.868 0.102 0.000 0.927 179 T HN -0.162 nan 8.240 nan 0.000 0.448 180 P HA 0.250 nan 4.420 nan 0.000 0.268 180 P C -0.415 176.962 177.300 0.129 0.000 1.208 180 P CA -0.093 63.056 63.100 0.082 0.000 0.777 180 P CB 0.579 32.313 31.700 0.056 0.000 0.875 184 L N 2.129 123.364 121.223 0.019 0.000 2.043 184 L HA -0.204 4.162 4.340 0.043 0.000 0.212 184 L C 2.049 178.917 176.870 -0.002 0.000 1.075 184 L CA 2.650 57.497 54.840 0.012 0.000 0.752 184 L CB -0.525 41.538 42.059 0.006 0.000 0.891 184 L HN 0.674 nan 8.230 nan 0.000 0.432 185 E N -0.919 119.278 120.200 -0.005 0.000 2.160 185 E HA -0.282 4.094 4.350 0.043 0.000 0.195 185 E C 1.992 178.586 176.600 -0.010 0.000 0.991 185 E CA 1.522 57.915 56.400 -0.012 0.000 0.810 185 E CB -0.445 29.250 29.700 -0.010 0.000 0.742 185 E HN 0.548 nan 8.360 nan 0.000 0.466 186 K N 0.543 120.943 120.400 -0.001 0.000 2.103 186 K HA 0.004 4.350 4.320 0.043 0.000 0.204 186 K C 2.250 178.851 176.600 0.001 0.000 1.052 186 K CA 1.149 57.437 56.287 0.001 0.000 0.945 186 K CB -0.094 32.411 32.500 0.008 0.000 0.722 186 K HN 0.181 nan 8.250 nan 0.000 0.443 187 I N 0.833 121.406 120.570 0.006 0.000 2.163 187 I HA -0.294 3.902 4.170 0.043 0.000 0.243 187 I C 2.210 178.318 176.117 -0.015 0.000 1.085 187 I CA 1.143 62.446 61.300 0.005 0.000 1.347 187 I CB -0.377 37.635 38.000 0.019 0.000 1.044 187 I HN -0.077 nan 8.210 nan 0.000 0.408 188 V N 1.138 121.036 119.914 -0.026 0.000 2.332 188 V HA -0.316 3.829 4.120 0.043 0.000 0.248 188 V C 2.746 178.816 176.094 -0.040 0.000 1.055 188 V CA 2.050 64.324 62.300 -0.044 0.000 1.038 188 V CB -1.090 30.702 31.823 -0.052 0.000 0.651 188 V HN 0.514 nan 8.190 nan 0.000 0.450 189 A N 0.484 123.287 122.820 -0.028 0.000 1.902 189 A HA -0.100 4.246 4.320 0.043 0.000 0.217 189 A C 2.412 179.981 177.584 -0.025 0.000 1.181 189 A CA 2.017 54.039 52.037 -0.025 0.000 0.623 189 A CB -1.179 17.812 19.000 -0.016 0.000 0.818 189 A HN 0.534 nan 8.150 nan 0.000 0.443 190 G N -0.300 108.488 108.800 -0.019 0.000 2.402 190 G HA2 -0.110 3.876 3.960 0.043 0.000 0.216 190 G HA3 -0.110 3.876 3.960 0.043 0.000 0.216 190 G C 1.546 176.428 174.900 -0.031 0.000 1.162 190 G CA 0.918 46.008 45.100 -0.017 0.000 0.777 190 G HN 0.422 nan 8.290 nan 0.000 0.539 191 L N 0.553 121.752 121.223 -0.039 0.000 2.046 191 L HA -0.104 4.262 4.340 0.043 0.000 0.208 191 L C 3.173 179.998 176.870 -0.075 0.000 1.077 191 L CA 1.555 56.358 54.840 -0.060 0.000 0.747 191 L CB -0.887 41.129 42.059 -0.071 0.000 0.896 191 L HN 0.178 nan 8.230 nan 0.000 0.432 192 T N 0.017 114.531 114.554 -0.066 0.000 2.708 192 T HA -0.192 4.184 4.350 0.043 0.000 0.266 192 T C 2.027 176.685 174.700 -0.069 0.000 1.037 192 T CA 1.431 63.490 62.100 -0.069 0.000 1.146 192 T CB -0.246 68.591 68.868 -0.051 0.000 0.865 192 T HN 0.462 nan 8.240 nan 0.000 0.435 193 A N 1.417 124.206 122.820 -0.051 0.000 1.902 193 A HA 0.142 4.488 4.320 0.043 0.000 0.217 193 A C 2.649 180.198 177.584 -0.059 0.000 1.181 193 A CA 1.873 53.884 52.037 -0.044 0.000 0.623 193 A CB -1.116 17.867 19.000 -0.028 0.000 0.818 193 A HN 0.511 nan 8.150 nan 0.000 0.443 194 A N -0.069 122.712 122.820 -0.065 0.000 1.902 194 A HA -0.097 4.249 4.320 0.043 0.000 0.217 194 A C 2.118 179.629 177.584 -0.122 0.000 1.181 194 A CA 1.582 53.575 52.037 -0.074 0.000 0.623 194 A CB -0.605 18.357 19.000 -0.063 0.000 0.818 194 A HN 0.500 nan 8.150 nan 0.000 0.443 195 I N -0.553 119.919 120.570 -0.164 0.000 2.315 195 I HA -0.236 3.960 4.170 0.043 0.000 0.248 195 I C 2.391 178.242 176.117 -0.444 0.000 1.117 195 I CA 1.403 62.528 61.300 -0.292 0.000 1.404 195 I CB -0.410 37.430 38.000 -0.267 0.000 1.071 195 I HN 0.415 nan 8.210 nan 0.000 0.419 196 E N 0.856 120.912 120.200 -0.240 0.000 2.160 196 E HA -0.206 4.170 4.350 0.043 0.000 0.195 196 E C 2.113 178.698 176.600 -0.026 0.000 0.991 196 E CA 1.211 57.549 56.400 -0.103 0.000 0.810 196 E CB -0.124 29.562 29.700 -0.022 0.000 0.742 196 E HN 0.521 nan 8.360 nan 0.000 0.466 197 A N 0.676 123.457 122.820 -0.065 0.000 2.208 197 A HA 0.064 4.410 4.320 0.043 0.000 0.209 197 A C 0.968 178.547 177.584 -0.009 0.000 1.161 197 A CA -0.054 51.971 52.037 -0.021 0.000 0.782 197 A CB -0.164 18.817 19.000 -0.032 0.000 0.816 197 A HN 0.062 nan 8.150 nan 0.000 0.477 198 I N 1.670 122.211 120.570 -0.048 0.000 2.556 198 I HA 0.229 4.425 4.170 0.043 0.000 0.284 198 I C 0.715 176.939 176.117 0.179 0.000 1.114 198 I CA 0.272 61.581 61.300 0.016 0.000 1.418 198 I CB 0.846 38.805 38.000 -0.069 0.000 1.394 198 I HN 0.408 nan 8.210 nan 0.000 0.552 199 S N 4.032 119.789 115.700 0.094 0.000 2.727 199 S HA 0.342 4.838 4.470 0.043 0.000 0.278 199 S C -0.136 174.491 174.600 0.045 0.000 1.186 199 S CA -0.967 57.280 58.200 0.079 0.000 0.836 199 S CB 1.422 64.653 63.200 0.052 0.000 1.186 199 S HN 0.529 nan 8.310 nan 0.000 0.499 200 N N 1.146 119.866 118.700 0.035 0.000 2.322 200 N HA 0.188 4.953 4.740 0.043 0.000 0.194 200 N C -0.725 174.798 175.510 0.022 0.000 1.126 200 N CA 0.194 53.263 53.050 0.031 0.000 0.845 200 N CB -0.176 38.332 38.487 0.035 0.000 0.976 200 N HN 0.545 nan 8.380 nan 0.000 0.475 201 D N 0.893 121.301 120.400 0.014 0.000 2.354 201 D HA 0.016 4.682 4.640 0.043 0.000 0.247 201 D C 0.376 176.674 176.300 -0.002 0.000 1.138 201 D CA -0.159 53.845 54.000 0.007 0.000 0.958 201 D CB 1.509 42.311 40.800 0.002 0.000 1.144 201 D HN 0.102 nan 8.370 nan 0.000 0.458 202 E N 0.705 120.905 120.200 -0.001 0.000 2.442 202 E HA -0.088 4.288 4.350 0.043 0.000 0.262 202 E C -0.353 176.202 176.600 -0.075 0.000 1.004 202 E CA -0.291 56.102 56.400 -0.010 0.000 0.928 202 E CB 0.625 30.341 29.700 0.027 0.000 0.937 202 E HN 0.197 nan 8.360 nan 0.000 0.446 203 D N 2.582 122.904 120.400 -0.130 0.000 2.368 203 D HA 0.066 4.732 4.640 0.043 0.000 0.240 203 D C -0.120 175.922 176.300 -0.430 0.000 1.169 203 D CA -0.072 53.797 54.000 -0.219 0.000 0.906 203 D CB 0.597 41.284 40.800 -0.189 0.000 1.187 203 D HN 0.325 nan 8.370 nan 0.000 0.435 204 L N 2.151 123.187 121.223 -0.313 0.000 2.473 204 L HA 0.086 4.452 4.340 0.043 0.000 0.268 204 L C 0.662 177.240 176.870 -0.487 0.000 1.215 204 L CA -0.000 54.659 54.840 -0.301 0.000 0.823 204 L CB 0.352 42.338 42.059 -0.122 0.000 1.099 204 L HN 0.456 nan 8.230 nan 0.000 0.483 205 H N 2.862 121.937 119.070 0.010 0.000 2.534 205 H HA 0.366 4.947 4.556 0.043 0.000 0.250 205 H C -0.048 175.288 175.328 0.012 0.000 1.256 205 H CA -0.280 55.774 56.048 0.011 0.000 1.000 205 H CB 0.090 29.856 29.762 0.006 0.000 1.801 205 H HN 0.380 nan 8.280 nan 0.000 0.569 206 L N 0.425 121.689 121.223 0.068 0.000 2.476 206 L HA 0.294 4.660 4.340 0.043 0.000 0.255 206 L C 1.092 177.996 176.870 0.057 0.000 1.218 206 L CA -0.682 54.189 54.840 0.051 0.000 0.819 206 L CB 0.516 42.590 42.059 0.025 0.000 1.119 206 L HN 0.242 nan 8.230 nan 0.000 0.485 207 A N 2.484 125.330 122.820 0.044 0.000 3.037 207 A HA 0.397 4.743 4.320 0.043 0.000 0.272 207 A C 0.536 178.143 177.584 0.037 0.000 1.723 207 A CA -0.135 51.927 52.037 0.041 0.000 1.413 207 A CB -0.842 18.178 19.000 0.033 0.000 1.112 207 A HN 0.694 nan 8.150 nan 0.000 0.606 208 L N 1.426 122.676 121.223 0.043 0.000 2.910 208 L HA 0.231 4.597 4.340 0.043 0.000 0.252 208 L C 1.483 178.381 176.870 0.047 0.000 1.195 208 L CA -0.321 54.543 54.840 0.041 0.000 1.003 208 L CB 0.388 42.470 42.059 0.038 0.000 1.328 208 L HN 0.672 nan 8.230 nan 0.000 0.540 209 G N 0.346 109.176 108.800 0.050 0.000 2.667 209 G HA2 0.278 4.264 3.960 0.043 0.000 0.250 209 G HA3 0.278 4.264 3.960 0.043 0.000 0.250 209 G C 0.273 175.198 174.900 0.041 0.000 1.212 209 G CA -0.067 45.064 45.100 0.051 0.000 0.874 209 G HN 0.182 nan 8.290 nan 0.000 0.561 210 T N -2.652 111.926 114.554 0.040 0.000 2.899 210 T HA 0.384 4.760 4.350 0.043 0.000 0.284 210 T C 1.810 176.525 174.700 0.026 0.000 1.004 210 T CA 0.361 62.480 62.100 0.032 0.000 1.043 210 T CB 1.252 70.138 68.868 0.031 0.000 1.013 210 T HN 0.818 nan 8.240 nan 0.000 0.518 211 T N -0.574 113.993 114.554 0.021 0.000 2.545 211 T HA -0.118 4.258 4.350 0.043 0.000 0.261 211 T C 0.932 175.641 174.700 0.015 0.000 1.097 211 T CA 1.440 63.551 62.100 0.017 0.000 1.189 211 T CB -1.272 67.605 68.868 0.014 0.000 0.863 211 T HN 1.208 nan 8.240 nan 0.000 0.405 212 E N 0.000 120.208 120.200 0.013 0.000 2.725 212 E HA 0.000 4.376 4.350 0.043 0.000 0.291 212 E CA 0.000 56.407 56.400 0.011 0.000 0.976 212 E CB 0.000 29.707 29.700 0.012 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440