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 2ogr_1_D DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGCVNGH KFVITGEGIG YPFKGKQTIN LCVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSALA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.349 175.328 0.034 0.000 0.993 6 H CA 0.000 56.064 56.048 0.026 0.000 1.023 6 H CB 0.000 29.768 29.762 0.010 0.000 1.292 7 G N 1.543 110.403 108.800 0.101 0.000 2.143 7 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 7 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 7 G C 0.026 174.989 174.900 0.105 0.000 0.991 7 G CA 0.493 45.644 45.100 0.086 0.000 0.689 7 G HN 0.255 nan 8.290 nan 0.000 0.522 8 L N -0.355 120.959 121.223 0.152 0.000 2.331 8 L HA 0.700 5.040 4.340 0.000 0.000 0.275 8 L C 0.493 177.520 176.870 0.262 0.000 1.022 8 L CA -0.968 53.981 54.840 0.181 0.000 0.812 8 L CB 1.674 43.834 42.059 0.169 0.000 1.257 8 L HN -0.018 nan 8.230 nan 0.000 0.435 9 K N 0.997 121.550 120.400 0.255 0.000 2.352 9 K HA 0.313 4.633 4.320 0.000 0.000 0.240 9 K C 0.204 177.022 176.600 0.363 0.000 1.017 9 K CA -0.948 55.493 56.287 0.257 0.000 0.851 9 K CB 2.003 34.587 32.500 0.141 0.000 1.261 9 K HN 0.403 nan 8.250 nan 0.000 0.451 10 E N 1.311 121.685 120.200 0.290 0.000 2.160 10 E HA -0.180 4.170 4.350 0.000 0.000 0.195 10 E C -0.116 176.702 176.600 0.363 0.000 0.991 10 E CA 1.437 58.061 56.400 0.373 0.000 0.810 10 E CB 0.310 30.150 29.700 0.232 0.000 0.742 10 E HN 0.486 nan 8.360 nan 0.000 0.466 11 E N -0.242 120.082 120.200 0.207 0.000 2.246 11 E HA 0.395 4.745 4.350 0.000 0.000 0.266 11 E C -0.889 175.708 176.600 -0.005 0.000 0.880 11 E CA -0.232 56.172 56.400 0.008 0.000 0.762 11 E CB 1.124 30.875 29.700 0.086 0.000 1.180 11 E HN -0.132 nan 8.360 nan 0.000 0.416 12 M N 1.614 121.176 119.600 -0.063 0.000 2.667 12 M HA 0.407 4.887 4.480 0.000 0.000 0.286 12 M C -0.299 175.986 176.300 -0.025 0.000 1.270 12 M CA -0.979 54.335 55.300 0.023 0.000 0.826 12 M CB 2.321 34.999 32.600 0.131 0.000 1.743 12 M HN 0.569 nan 8.290 nan 0.000 0.460 13 T N -0.683 113.865 114.554 -0.009 0.000 2.948 13 T HA 0.920 5.270 4.350 0.000 0.000 0.285 13 T C -0.487 174.189 174.700 -0.041 0.000 1.019 13 T CA -0.900 61.176 62.100 -0.040 0.000 1.013 13 T CB 1.524 70.361 68.868 -0.051 0.000 1.117 13 T HN 0.703 nan 8.240 nan 0.000 0.533 14 M N -0.438 119.117 119.600 -0.075 0.000 2.569 14 M HA 0.634 5.114 4.480 0.000 0.000 0.279 14 M C -1.745 174.379 176.300 -0.294 0.000 1.253 14 M CA -0.938 54.261 55.300 -0.168 0.000 0.867 14 M CB 1.684 34.280 32.600 -0.007 0.000 1.727 14 M HN 0.670 nan 8.290 nan 0.000 0.467 15 K N 0.804 120.878 120.400 -0.542 0.000 2.375 15 K HA 0.772 5.092 4.320 0.000 0.000 0.249 15 K C -2.003 174.265 176.600 -0.554 0.000 0.942 15 K CA -0.506 55.529 56.287 -0.420 0.000 0.806 15 K CB 2.691 34.963 32.500 -0.380 0.000 1.227 15 K HN 0.663 nan 8.250 nan 0.000 0.430 16 Y N 0.771 121.135 120.300 0.107 0.000 2.373 16 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 16 Y C -0.352 175.650 175.900 0.170 0.000 0.979 16 Y CA -0.856 57.326 58.100 0.137 0.000 1.080 16 Y CB 1.678 40.151 38.460 0.020 0.000 1.190 16 Y HN 0.493 nan 8.280 nan 0.000 0.446 17 H N 5.210 124.414 119.070 0.223 0.000 2.609 17 H HA 0.517 5.073 4.556 0.000 0.000 0.344 17 H C -1.634 173.795 175.328 0.167 0.000 1.040 17 H CA -0.695 55.452 56.048 0.165 0.000 1.216 17 H CB 1.753 31.585 29.762 0.117 0.000 1.529 17 H HN 0.854 nan 8.280 nan 0.000 0.519 18 M N 5.473 124.923 119.600 -0.249 0.000 2.253 18 M HA 0.274 4.754 4.480 0.000 0.000 0.314 18 M C -1.246 174.935 176.300 -0.198 0.000 1.019 18 M CA -0.621 54.644 55.300 -0.058 0.000 0.932 18 M CB 1.766 34.444 32.600 0.129 0.000 1.606 18 M HN 0.678 nan 8.290 nan 0.000 0.430 19 E N 3.781 123.936 120.200 -0.076 0.000 2.183 19 E HA 0.835 5.186 4.350 0.000 0.000 0.271 19 E C -0.665 175.777 176.600 -0.262 0.000 0.919 19 E CA -1.009 55.306 56.400 -0.141 0.000 0.781 19 E CB 2.180 31.878 29.700 -0.003 0.000 1.140 19 E HN 0.795 nan 8.360 nan 0.000 0.402 20 G N 0.451 108.799 108.800 -0.754 0.000 2.682 20 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 20 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 20 G C -1.739 172.649 174.900 -0.854 0.000 1.341 20 G CA -0.604 44.021 45.100 -0.791 0.000 0.784 20 G HN 0.684 nan 8.290 nan 0.000 0.497 21 C N 0.027 119.173 119.300 -0.255 0.000 2.832 21 C HA 0.678 5.138 4.460 0.000 0.000 0.383 21 C C -1.250 173.893 174.990 0.255 0.000 1.046 21 C CA -0.316 58.731 59.018 0.049 0.000 1.242 21 C CB 0.266 28.008 27.740 0.003 0.000 1.693 21 C HN 0.703 nan 8.230 nan 0.000 0.497 22 V N 6.753 126.870 119.914 0.338 0.000 2.525 22 V HA 0.507 4.628 4.120 0.000 0.000 0.299 22 V C 0.146 176.327 176.094 0.145 0.000 1.034 22 V CA -0.339 62.033 62.300 0.120 0.000 0.863 22 V CB 1.628 33.143 31.823 -0.514 0.000 0.999 22 V HN 0.977 nan 8.190 nan 0.000 0.423 23 N N 3.841 122.636 118.700 0.159 0.000 2.725 23 N HA -0.211 4.530 4.740 0.000 0.000 0.249 23 N C 1.159 176.763 175.510 0.157 0.000 1.103 23 N CA 1.956 55.099 53.050 0.155 0.000 0.707 23 N CB -1.032 37.558 38.487 0.172 0.000 1.043 23 N HN 1.519 nan 8.380 nan 0.000 0.553 24 G N -1.572 107.316 108.800 0.147 0.000 2.225 24 G HA2 -0.382 3.579 3.960 0.000 0.000 0.254 24 G HA3 -0.382 3.579 3.960 0.000 0.000 0.254 24 G C -0.062 174.938 174.900 0.167 0.000 0.988 24 G CA 0.540 45.716 45.100 0.126 0.000 0.625 24 G HN 0.839 nan 8.290 nan 0.000 0.527 25 H N 1.886 121.062 119.070 0.177 0.000 2.864 25 H HA 0.576 5.132 4.556 0.000 0.000 0.281 25 H C 0.726 176.258 175.328 0.340 0.000 1.093 25 H CA -0.150 56.048 56.048 0.249 0.000 1.453 25 H CB 0.292 30.239 29.762 0.308 0.000 1.462 25 H HN 0.290 nan 8.280 nan 0.000 0.480 26 K N 4.970 125.355 120.400 -0.026 0.000 2.237 26 K HA 0.293 4.613 4.320 0.000 0.000 0.270 26 K C -0.968 175.731 176.600 0.166 0.000 1.015 26 K CA -0.271 56.014 56.287 -0.005 0.000 0.949 26 K CB 0.847 33.297 32.500 -0.084 0.000 0.976 26 K HN 0.510 nan 8.250 nan 0.000 0.472 27 F N -2.299 117.722 119.950 0.118 0.000 2.719 27 F HA 0.563 5.090 4.527 0.000 0.000 0.309 27 F C -1.672 174.181 175.800 0.090 0.000 1.138 27 F CA -1.302 56.784 58.000 0.143 0.000 0.943 27 F CB 0.870 40.030 39.000 0.266 0.000 1.304 27 F HN 0.118 nan 8.300 nan 0.000 0.445 28 V N 2.727 122.798 119.914 0.261 0.000 2.808 28 V HA 0.631 4.751 4.120 0.000 0.000 0.308 28 V C -0.780 175.390 176.094 0.126 0.000 1.099 28 V CA -0.664 61.694 62.300 0.096 0.000 0.920 28 V CB 1.997 33.844 31.823 0.040 0.000 1.014 28 V HN 0.800 nan 8.190 nan 0.000 0.425 29 I N 3.463 124.049 120.570 0.026 0.000 2.569 29 I HA 0.631 4.801 4.170 0.000 0.000 0.290 29 I C -0.088 175.980 176.117 -0.081 0.000 1.088 29 I CA -0.241 61.063 61.300 0.006 0.000 1.047 29 I CB 2.778 40.819 38.000 0.069 0.000 1.237 29 I HN 0.810 nan 8.210 nan 0.000 0.421 30 T N 1.508 116.032 114.554 -0.050 0.000 2.930 30 T HA 0.952 5.302 4.350 0.000 0.000 0.290 30 T C -0.298 174.393 174.700 -0.016 0.000 1.052 30 T CA -0.914 61.197 62.100 0.018 0.000 1.017 30 T CB 2.315 71.232 68.868 0.083 0.000 1.137 30 T HN 0.858 nan 8.240 nan 0.000 0.511 31 G N 0.441 109.290 108.800 0.081 0.000 2.623 31 G HA2 0.635 4.595 3.960 0.000 0.000 0.290 31 G HA3 0.635 4.595 3.960 0.000 0.000 0.290 31 G C -1.975 173.045 174.900 0.201 0.000 1.437 31 G CA -1.040 44.097 45.100 0.062 0.000 0.798 31 G HN 1.018 nan 8.290 nan 0.000 0.488 32 E N -1.186 119.091 120.200 0.128 0.000 2.413 32 E HA 0.845 5.195 4.350 0.000 0.000 0.277 32 E C 0.004 176.663 176.600 0.098 0.000 0.958 32 E CA -0.479 56.000 56.400 0.132 0.000 0.779 32 E CB 1.696 31.416 29.700 0.034 0.000 1.278 32 E HN 1.352 nan 8.360 nan 0.000 0.456 33 G N 0.084 108.943 108.800 0.099 0.000 2.634 33 G HA2 0.658 4.619 3.960 0.000 0.000 0.309 33 G HA3 0.658 4.619 3.960 0.000 0.000 0.309 33 G C -1.494 173.389 174.900 -0.029 0.000 1.299 33 G CA -0.863 44.248 45.100 0.019 0.000 0.798 33 G HN 0.509 nan 8.290 nan 0.000 0.490 34 I N -0.060 120.464 120.570 -0.076 0.000 2.619 34 I HA 0.694 4.865 4.170 0.000 0.000 0.292 34 I C 0.302 176.271 176.117 -0.245 0.000 1.100 34 I CA -0.568 60.648 61.300 -0.140 0.000 1.043 34 I CB 2.577 40.522 38.000 -0.090 0.000 1.239 34 I HN 0.869 nan 8.210 nan 0.000 0.420 35 G N 3.514 112.085 108.800 -0.383 0.000 2.694 35 G HA2 0.684 4.645 3.960 0.000 0.000 0.290 35 G HA3 0.684 4.645 3.960 0.000 0.000 0.290 35 G C -2.121 172.511 174.900 -0.446 0.000 1.386 35 G CA -0.415 44.444 45.100 -0.401 0.000 0.872 35 G HN 0.364 nan 8.290 nan 0.000 0.475 36 Y N 0.597 121.102 120.300 0.341 0.000 2.526 36 Y HA 0.353 4.904 4.550 0.000 0.000 0.328 36 Y C -1.785 174.338 175.900 0.371 0.000 0.995 36 Y CA -1.920 56.377 58.100 0.328 0.000 1.304 36 Y CB 2.487 41.069 38.460 0.204 0.000 1.096 36 Y HN 0.328 nan 8.280 nan 0.000 0.499 37 P HA -0.172 nan 4.420 nan 0.000 0.215 37 P C 1.022 178.168 177.300 -0.258 0.000 1.153 37 P CA 1.693 64.624 63.100 -0.281 0.000 0.853 37 P CB 0.118 31.359 31.700 -0.766 0.000 0.788 38 F N -0.623 119.412 119.950 0.143 0.000 2.615 38 F HA 0.081 4.608 4.527 0.001 0.000 0.297 38 F C 1.973 177.854 175.800 0.136 0.000 1.124 38 F CA 0.902 58.973 58.000 0.119 0.000 1.451 38 F CB -0.508 38.550 39.000 0.097 0.000 1.103 38 F HN -0.158 nan 8.300 nan 0.000 0.569 39 K N -0.232 120.355 120.400 0.311 0.000 2.356 39 K HA 0.241 4.561 4.320 0.000 0.000 0.195 39 K C 1.279 178.025 176.600 0.243 0.000 1.037 39 K CA 0.588 57.017 56.287 0.236 0.000 1.014 39 K CB 0.175 32.788 32.500 0.188 0.000 0.815 39 K HN 0.206 nan 8.250 nan 0.000 0.507 40 G N 2.554 111.514 108.800 0.267 0.000 2.225 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 40 G C -0.547 174.570 174.900 0.361 0.000 1.060 40 G CA 0.236 45.509 45.100 0.289 0.000 0.833 40 G HN 0.202 nan 8.290 nan 0.000 0.498 41 K N -0.159 120.457 120.400 0.360 0.000 2.371 41 K HA 0.634 4.955 4.320 0.000 0.000 0.251 41 K C 0.009 176.731 176.600 0.203 0.000 0.934 41 K CA -0.769 55.670 56.287 0.254 0.000 0.798 41 K CB 1.868 34.457 32.500 0.148 0.000 1.204 41 K HN 0.570 nan 8.250 nan 0.000 0.427 42 Q N 0.110 119.947 119.800 0.061 0.000 2.391 42 Q HA 0.503 4.843 4.340 0.000 0.000 0.279 42 Q C -1.376 174.595 176.000 -0.048 0.000 1.028 42 Q CA -1.012 54.721 55.803 -0.116 0.000 0.836 42 Q CB 2.169 30.636 28.738 -0.451 0.000 1.414 42 Q HN 0.327 nan 8.270 nan 0.000 0.397 43 T N 2.476 116.991 114.554 -0.065 0.000 2.879 43 T HA 0.676 5.026 4.350 0.000 0.000 0.290 43 T C -0.705 173.948 174.700 -0.079 0.000 0.993 43 T CA -0.613 61.465 62.100 -0.037 0.000 0.975 43 T CB 0.809 69.686 68.868 0.014 0.000 0.981 43 T HN 0.618 nan 8.240 nan 0.000 0.439 44 I N 0.797 121.300 120.570 -0.111 0.000 2.828 44 I HA 0.765 4.935 4.170 0.000 0.000 0.302 44 I C -1.370 174.639 176.117 -0.180 0.000 1.101 44 I CA -1.062 60.139 61.300 -0.167 0.000 1.031 44 I CB 2.471 40.256 38.000 -0.358 0.000 1.231 44 I HN 0.379 nan 8.210 nan 0.000 0.427 45 N N 5.090 123.679 118.700 -0.184 0.000 2.314 45 N HA 0.646 5.386 4.740 0.000 0.000 0.294 45 N C -1.496 173.821 175.510 -0.321 0.000 1.029 45 N CA -0.606 52.310 53.050 -0.224 0.000 0.845 45 N CB 1.892 40.303 38.487 -0.127 0.000 1.321 45 N HN 0.358 nan 8.380 nan 0.000 0.481 46 L N 1.186 122.072 121.223 -0.560 0.000 2.334 46 L HA 0.578 4.919 4.340 0.000 0.000 0.273 46 L C -0.461 176.044 176.870 -0.608 0.000 1.013 46 L CA -0.946 53.464 54.840 -0.716 0.000 0.816 46 L CB 1.428 42.662 42.059 -1.375 0.000 1.278 46 L HN 0.669 nan 8.230 nan 0.000 0.431 47 C N 2.981 122.044 119.300 -0.394 0.000 2.364 47 C HA 0.618 5.078 4.460 0.000 0.000 0.324 47 C C 0.028 174.928 174.990 -0.151 0.000 1.234 47 C CA -0.566 58.316 59.018 -0.228 0.000 1.417 47 C CB 0.939 28.612 27.740 -0.112 0.000 2.101 47 C HN 0.521 nan 8.230 nan 0.000 0.466 48 V N 8.746 128.621 119.914 -0.065 0.000 2.421 48 V HA 0.067 4.187 4.120 0.000 0.000 0.271 48 V C 1.169 177.286 176.094 0.039 0.000 1.031 48 V CA 0.635 62.955 62.300 0.033 0.000 1.032 48 V CB 0.193 32.069 31.823 0.087 0.000 1.009 48 V HN 0.869 nan 8.190 nan 0.000 0.477 49 I N 1.642 122.243 120.570 0.052 0.000 2.731 49 I HA 0.321 4.491 4.170 0.000 0.000 0.260 49 I C 0.649 176.812 176.117 0.076 0.000 1.138 49 I CA 0.568 61.901 61.300 0.056 0.000 1.461 49 I CB 0.244 38.276 38.000 0.052 0.000 1.128 49 I HN 0.500 nan 8.210 nan 0.000 0.438 50 E N 1.025 121.290 120.200 0.107 0.000 2.256 50 E HA 0.522 4.873 4.350 0.000 0.000 0.267 50 E C 0.230 176.942 176.600 0.186 0.000 0.892 50 E CA -0.381 56.090 56.400 0.118 0.000 0.775 50 E CB 1.859 31.618 29.700 0.097 0.000 1.207 50 E HN 0.321 nan 8.360 nan 0.000 0.420 51 G N 1.774 110.679 108.800 0.175 0.000 2.176 51 G HA2 -0.249 3.712 3.960 0.000 0.000 0.253 51 G HA3 -0.249 3.712 3.960 0.000 0.000 0.253 51 G C 0.507 175.608 174.900 0.335 0.000 0.979 51 G CA -0.186 45.093 45.100 0.299 0.000 0.641 51 G HN 0.772 nan 8.290 nan 0.000 0.530 52 G N 0.598 109.489 108.800 0.152 0.000 2.476 52 G HA2 0.640 4.601 3.960 0.000 0.000 0.269 52 G HA3 0.640 4.601 3.960 0.000 0.000 0.269 52 G C -1.075 173.844 174.900 0.032 0.000 1.195 52 G CA -0.196 44.932 45.100 0.046 0.000 0.843 52 G HN 0.359 nan 8.290 nan 0.000 0.545 53 P HA 0.245 nan 4.420 nan 0.000 0.275 53 P C -0.162 177.002 177.300 -0.225 0.000 1.228 53 P CA -0.470 62.567 63.100 -0.106 0.000 0.786 53 P CB 1.148 32.782 31.700 -0.110 0.000 0.927 54 L N 4.176 125.165 121.223 -0.389 0.000 2.455 54 L HA 0.112 4.452 4.340 0.000 0.000 0.272 54 L C -1.080 175.357 176.870 -0.721 0.000 1.174 54 L CA -1.303 53.085 54.840 -0.754 0.000 0.869 54 L CB 0.256 41.595 42.059 -1.200 0.000 1.130 54 L HN 0.333 nan 8.230 nan 0.000 0.474 55 P HA 0.019 nan 4.420 nan 0.000 0.249 55 P C -0.529 176.602 177.300 -0.283 0.000 1.229 55 P CA 0.401 63.270 63.100 -0.385 0.000 0.788 55 P CB -0.108 31.435 31.700 -0.261 0.000 1.072 56 F N -2.315 117.408 119.950 -0.377 0.000 2.598 56 F HA 0.702 5.230 4.527 0.001 0.000 0.327 56 F C 0.373 175.914 175.800 -0.431 0.000 1.057 56 F CA -2.065 55.691 58.000 -0.406 0.000 0.957 56 F CB 0.369 39.092 39.000 -0.462 0.000 1.278 56 F HN -0.376 nan 8.300 nan 0.000 0.484 57 S N 0.740 116.288 115.700 -0.253 0.000 2.544 57 S HA 0.031 4.501 4.470 0.000 0.000 0.290 57 S C 0.793 175.201 174.600 -0.319 0.000 1.276 57 S CA -0.203 57.804 58.200 -0.320 0.000 1.075 57 S CB 0.234 63.266 63.200 -0.279 0.000 0.849 57 S HN 0.737 nan 8.310 nan 0.000 0.494 58 E N 3.180 123.056 120.200 -0.539 0.000 2.265 58 E HA -0.101 4.249 4.350 0.000 0.000 0.196 58 E C 1.280 177.676 176.600 -0.339 0.000 0.996 58 E CA 1.176 57.177 56.400 -0.666 0.000 0.832 58 E CB -0.008 28.850 29.700 -1.403 0.000 0.756 58 E HN 0.648 nan 8.360 nan 0.000 0.491 59 D N 0.437 120.701 120.400 -0.226 0.000 2.178 59 D HA -0.140 4.500 4.640 0.000 0.000 0.201 59 D C 1.999 178.536 176.300 0.396 0.000 0.980 59 D CA 0.945 54.955 54.000 0.017 0.000 0.842 59 D CB -0.174 40.506 40.800 -0.199 0.000 0.948 59 D HN 0.414 nan 8.370 nan 0.000 0.472 60 I N -1.771 118.958 120.570 0.266 0.000 2.454 60 I HA -0.174 3.996 4.170 0.000 0.000 0.254 60 I C 1.925 178.236 176.117 0.324 0.000 1.156 60 I CA 1.123 62.718 61.300 0.492 0.000 1.433 60 I CB -0.361 37.772 38.000 0.221 0.000 1.082 60 I HN -0.111 nan 8.210 nan 0.000 0.432 61 L N 0.317 121.581 121.223 0.067 0.000 2.509 61 L HA 0.064 4.405 4.340 0.000 0.000 0.222 61 L C 2.504 179.511 176.870 0.228 0.000 1.123 61 L CA 0.228 55.010 54.840 -0.097 0.000 0.856 61 L CB -0.467 41.515 42.059 -0.128 0.000 0.985 61 L HN 0.197 nan 8.230 nan 0.000 0.456 62 S N 0.968 116.886 115.700 0.364 0.000 2.370 62 S HA -0.195 4.276 4.470 0.000 0.000 0.226 62 S C 2.103 176.882 174.600 0.299 0.000 1.033 62 S CA 1.519 59.932 58.200 0.357 0.000 1.011 62 S CB -0.195 63.263 63.200 0.430 0.000 0.852 62 S HN 0.524 nan 8.310 nan 0.000 0.457 63 A N 1.225 124.242 122.820 0.328 0.000 2.206 63 A HA 0.412 4.732 4.320 0.000 0.000 0.211 63 A C 1.236 179.122 177.584 0.503 0.000 1.158 63 A CA 0.602 52.816 52.037 0.295 0.000 0.761 63 A CB -0.642 18.480 19.000 0.203 0.000 0.801 63 A HN 0.456 nan 8.150 nan 0.000 0.473 70 R N 2.609 123.114 120.500 0.008 0.000 2.339 70 R HA 0.122 4.463 4.340 0.000 0.000 0.199 70 R C 1.673 177.755 176.300 -0.363 0.000 1.018 70 R CA 0.104 55.886 56.100 -0.531 0.000 1.036 70 R CB 0.031 29.200 30.300 -1.885 0.000 0.899 70 R HN 0.571 nan 8.270 nan 0.000 0.473 71 I N 0.207 120.719 120.570 -0.098 0.000 2.264 71 I HA -0.253 3.918 4.170 0.000 0.000 0.248 71 I C 0.497 176.342 176.117 -0.452 0.000 1.111 71 I CA 1.308 62.457 61.300 -0.251 0.000 1.382 71 I CB -0.149 37.660 38.000 -0.320 0.000 1.060 71 I HN -0.048 nan 8.210 nan 0.000 0.418 72 F N 1.218 121.190 119.950 0.037 0.000 2.640 72 F HA 0.185 4.712 4.527 0.000 0.000 0.354 72 F C 0.333 176.156 175.800 0.038 0.000 1.213 72 F CA 0.081 58.108 58.000 0.045 0.000 1.314 72 F CB -0.516 38.540 39.000 0.095 0.000 1.679 72 F HN -0.195 nan 8.300 nan 0.000 0.622 73 T N -0.110 114.496 114.554 0.087 0.000 2.881 73 T HA 0.131 4.481 4.350 0.000 0.000 0.290 73 T C -0.505 174.238 174.700 0.071 0.000 1.000 73 T CA -0.862 61.273 62.100 0.058 0.000 0.978 73 T CB 1.838 70.741 68.868 0.058 0.000 0.997 73 T HN 0.312 nan 8.240 nan 0.000 0.443 74 E N 2.789 122.989 120.200 0.001 0.000 2.220 74 E HA 0.099 4.449 4.350 0.000 0.000 0.272 74 E C -1.114 175.404 176.600 -0.138 0.000 1.099 74 E CA -0.136 56.262 56.400 -0.004 0.000 0.907 74 E CB 0.308 30.005 29.700 -0.006 0.000 1.022 74 E HN 0.522 nan 8.360 nan 0.000 0.428 75 Y N 5.552 125.810 120.300 -0.071 0.000 2.320 75 Y HA 0.256 4.806 4.550 0.000 0.000 0.334 75 Y C -1.550 174.298 175.900 -0.086 0.000 1.055 75 Y CA -2.015 56.023 58.100 -0.103 0.000 1.143 75 Y CB 0.954 39.364 38.460 -0.082 0.000 1.193 75 Y HN 0.546 nan 8.280 nan 0.000 0.477 76 P HA 0.060 nan 4.420 nan 0.000 0.272 76 P C -0.245 177.079 177.300 0.041 0.000 1.240 76 P CA -0.181 62.911 63.100 -0.014 0.000 0.791 76 P CB 0.971 32.632 31.700 -0.064 0.000 0.978 77 Q N 0.295 120.111 119.800 0.027 0.000 2.224 77 Q HA -0.134 4.207 4.340 0.000 0.000 0.203 77 Q C 0.849 176.853 176.000 0.007 0.000 0.970 77 Q CA 1.464 57.283 55.803 0.027 0.000 0.865 77 Q CB -0.156 28.594 28.738 0.019 0.000 0.922 77 Q HN 0.595 nan 8.270 nan 0.000 0.445 78 D N -0.300 120.097 120.400 -0.006 0.000 2.336 78 D HA 0.049 4.689 4.640 0.000 0.000 0.228 78 D C -0.011 176.265 176.300 -0.040 0.000 1.120 78 D CA 0.087 54.074 54.000 -0.022 0.000 0.839 78 D CB -0.081 40.703 40.800 -0.025 0.000 0.932 78 D HN 0.152 nan 8.370 nan 0.000 0.509 79 I N 0.842 121.396 120.570 -0.026 0.000 2.418 79 I HA 0.154 4.324 4.170 0.000 0.000 0.287 79 I C -0.054 176.037 176.117 -0.043 0.000 1.008 79 I CA -1.387 59.882 61.300 -0.052 0.000 1.104 79 I CB 2.508 40.437 38.000 -0.118 0.000 1.264 79 I HN -0.297 nan 8.210 nan 0.000 0.438 80 V N 4.808 124.659 119.914 -0.105 0.000 2.584 80 V HA -0.112 4.009 4.120 0.000 0.000 0.303 80 V C 0.465 176.336 176.094 -0.370 0.000 1.035 80 V CA 0.456 62.658 62.300 -0.164 0.000 1.172 80 V CB 0.158 31.913 31.823 -0.113 0.000 0.896 80 V HN 0.675 nan 8.190 nan 0.000 0.486 81 D N 3.698 123.799 120.400 -0.498 0.000 2.468 81 D HA 0.074 4.714 4.640 0.000 0.000 0.218 81 D C 0.577 176.529 176.300 -0.579 0.000 1.155 81 D CA -0.287 53.187 54.000 -0.877 0.000 0.924 81 D CB 0.323 40.711 40.800 -0.686 0.000 1.029 81 D HN 0.615 nan 8.370 nan 0.000 0.515 82 Y N 3.399 123.252 120.300 -0.744 0.000 2.274 82 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 82 Y C 1.088 176.523 175.900 -0.774 0.000 1.145 82 Y CA 1.601 59.268 58.100 -0.722 0.000 1.203 82 Y CB -0.001 37.947 38.460 -0.853 0.000 0.984 82 Y HN 0.303 nan 8.280 nan 0.000 0.533 83 F N 0.173 119.915 119.950 -0.346 0.000 2.118 83 F HA -0.065 4.463 4.527 0.000 0.000 0.293 83 F C 2.295 177.837 175.800 -0.429 0.000 1.102 83 F CA 1.305 59.020 58.000 -0.475 0.000 1.247 83 F CB -0.513 38.209 39.000 -0.464 0.000 1.017 83 F HN -0.238 nan 8.300 nan 0.000 0.475 84 K N 0.279 120.530 120.400 -0.248 0.000 2.103 84 K HA -0.167 4.153 4.320 0.000 0.000 0.207 84 K C 1.648 177.913 176.600 -0.559 0.000 1.048 84 K CA 1.469 57.562 56.287 -0.323 0.000 0.930 84 K CB -0.409 31.920 32.500 -0.285 0.000 0.716 84 K HN 0.161 nan 8.250 nan 0.000 0.444 85 N N 0.745 119.047 118.700 -0.665 0.000 2.272 85 N HA -0.130 4.611 4.740 0.000 0.000 0.185 85 N C 1.681 176.877 175.510 -0.524 0.000 1.014 85 N CA 1.532 54.103 53.050 -0.799 0.000 0.870 85 N CB -0.232 37.938 38.487 -0.529 0.000 0.975 85 N HN 0.224 nan 8.380 nan 0.000 0.433 86 S N -1.272 114.174 115.700 -0.423 0.000 2.603 86 S HA 0.099 4.569 4.470 0.000 0.000 0.220 86 S C 0.907 175.456 174.600 -0.085 0.000 0.967 86 S CA -0.433 57.611 58.200 -0.260 0.000 0.920 86 S CB -0.344 62.698 63.200 -0.264 0.000 0.773 86 S HN 0.127 nan 8.310 nan 0.000 0.529 87 C N 3.380 122.627 119.300 -0.088 0.000 2.443 87 C HA 0.503 4.963 4.460 0.000 0.000 0.369 87 C C -0.674 174.376 174.990 0.099 0.000 1.241 87 C CA -1.358 57.676 59.018 0.027 0.000 2.413 87 C CB 1.306 29.062 27.740 0.028 0.000 2.451 87 C HN 0.392 nan 8.230 nan 0.000 0.595 88 P HA 0.036 nan 4.420 nan 0.000 0.240 88 P C 1.031 178.364 177.300 0.054 0.000 1.190 88 P CA 0.961 64.102 63.100 0.068 0.000 0.781 88 P CB 0.037 31.775 31.700 0.062 0.000 0.931 89 A N 0.469 123.316 122.820 0.044 0.000 1.883 89 A HA 0.220 4.540 4.320 0.000 0.000 0.217 89 A C 1.444 179.061 177.584 0.056 0.000 1.186 89 A CA 2.005 54.064 52.037 0.036 0.000 0.624 89 A CB -1.475 17.540 19.000 0.026 0.000 0.822 89 A HN 0.429 nan 8.150 nan 0.000 0.444 90 G N -2.428 106.427 108.800 0.092 0.000 2.472 90 G HA2 0.187 4.147 3.960 0.000 0.000 0.205 90 G HA3 0.187 4.147 3.960 0.000 0.000 0.205 90 G C -0.272 174.800 174.900 0.288 0.000 1.270 90 G CA 0.117 45.332 45.100 0.191 0.000 0.974 90 G HN 1.986 nan 8.290 nan 0.000 0.542 91 Y N -2.404 117.962 120.300 0.111 0.000 2.725 91 Y HA 0.830 5.380 4.550 0.000 0.000 0.333 91 Y C 0.009 176.033 175.900 0.208 0.000 1.242 91 Y CA -0.208 57.999 58.100 0.178 0.000 1.059 91 Y CB 1.112 39.744 38.460 0.286 0.000 1.306 91 Y HN 1.563 nan 8.280 nan 0.000 0.454 92 T N -0.929 113.744 114.554 0.199 0.000 2.916 92 T HA 0.737 5.087 4.350 0.000 0.000 0.292 92 T C -1.353 173.551 174.700 0.339 0.000 1.055 92 T CA -0.593 61.530 62.100 0.039 0.000 1.009 92 T CB 2.221 71.104 68.868 0.025 0.000 1.118 92 T HN 1.313 nan 8.240 nan 0.000 0.497 93 W N -0.186 121.186 121.300 0.118 0.000 3.118 93 W HA 0.716 5.376 4.660 0.000 0.000 0.328 93 W C -1.196 175.337 176.519 0.023 0.000 1.239 93 W CA -1.739 55.682 57.345 0.126 0.000 1.176 93 W CB 1.497 31.100 29.460 0.239 0.000 1.433 93 W HN 1.128 nan 8.180 nan 0.000 0.562 94 G N 1.861 110.865 108.800 0.340 0.000 2.662 94 G HA2 0.621 4.581 3.960 0.000 0.000 0.302 94 G HA3 0.621 4.581 3.960 0.000 0.000 0.302 94 G C -2.010 173.016 174.900 0.211 0.000 1.389 94 G CA -1.166 44.052 45.100 0.197 0.000 0.998 94 G HN 0.587 nan 8.290 nan 0.000 0.502 95 R N 0.809 121.436 120.500 0.212 0.000 2.621 95 R HA 0.608 4.948 4.340 0.000 0.000 0.284 95 R C -0.160 176.094 176.300 -0.077 0.000 0.998 95 R CA -0.513 55.560 56.100 -0.046 0.000 0.895 95 R CB 1.760 31.959 30.300 -0.169 0.000 1.195 95 R HN 0.692 nan 8.270 nan 0.000 0.450 96 S N 2.972 118.564 115.700 -0.180 0.000 2.541 96 S HA 0.588 5.058 4.470 0.000 0.000 0.283 96 S C -0.749 173.690 174.600 -0.268 0.000 1.196 96 S CA -0.583 57.567 58.200 -0.083 0.000 1.062 96 S CB 0.915 64.080 63.200 -0.058 0.000 1.009 96 S HN 0.358 nan 8.310 nan 0.000 0.502 97 F N 1.562 121.380 119.950 -0.221 0.000 2.445 97 F HA 0.477 5.005 4.527 0.000 0.000 0.348 97 F C -0.377 175.288 175.800 -0.225 0.000 1.125 97 F CA -1.007 56.815 58.000 -0.297 0.000 0.983 97 F CB 1.423 40.272 39.000 -0.252 0.000 1.198 97 F HN 0.419 nan 8.300 nan 0.000 0.436 98 L N 4.882 126.042 121.223 -0.106 0.000 2.295 98 L HA 0.460 4.800 4.340 0.000 0.000 0.281 98 L C -0.646 176.141 176.870 -0.138 0.000 1.018 98 L CA -0.532 54.274 54.840 -0.057 0.000 0.841 98 L CB 0.523 42.559 42.059 -0.039 0.000 1.218 98 L HN 0.407 nan 8.230 nan 0.000 0.424 99 F N 1.073 121.038 119.950 0.025 0.000 2.406 99 F HA 0.067 4.594 4.527 0.000 0.000 0.327 99 F C 1.748 177.513 175.800 -0.058 0.000 1.153 99 F CA -0.382 57.586 58.000 -0.054 0.000 1.218 99 F CB 0.782 39.798 39.000 0.026 0.000 1.215 99 F HN 0.548 nan 8.300 nan 0.000 0.570 100 E N -0.260 119.982 120.200 0.070 0.000 2.268 100 E HA -0.172 4.178 4.350 0.000 0.000 0.195 100 E C 0.488 177.181 176.600 0.156 0.000 0.995 100 E CA 1.268 57.714 56.400 0.077 0.000 0.836 100 E CB -0.385 29.346 29.700 0.051 0.000 0.763 100 E HN 0.668 nan 8.360 nan 0.000 0.491 101 D N -0.295 120.260 120.400 0.260 0.000 2.358 101 D HA 0.132 4.772 4.640 0.000 0.000 0.224 101 D C 1.237 177.621 176.300 0.140 0.000 1.123 101 D CA 0.289 54.422 54.000 0.221 0.000 0.833 101 D CB 0.518 41.489 40.800 0.285 0.000 0.946 101 D HN 0.322 nan 8.370 nan 0.000 0.505 102 G N -0.461 108.407 108.800 0.114 0.000 2.213 102 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 102 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 102 G C 0.567 175.464 174.900 -0.005 0.000 0.991 102 G CA 0.018 45.147 45.100 0.049 0.000 0.629 102 G HN 0.811 nan 8.290 nan 0.000 0.517 103 A N -0.251 122.543 122.820 -0.043 0.000 2.445 103 A HA 0.661 4.982 4.320 0.000 0.000 0.242 103 A C 0.222 177.758 177.584 -0.080 0.000 1.075 103 A CA 0.815 52.653 52.037 -0.333 0.000 0.777 103 A CB 0.970 19.278 19.000 -1.153 0.000 1.013 103 A HN 1.279 nan 8.150 nan 0.000 0.493 104 V N 1.350 121.161 119.914 -0.172 0.000 2.623 104 V HA 0.431 4.551 4.120 0.000 0.000 0.304 104 V C -0.422 175.661 176.094 -0.019 0.000 1.054 104 V CA -0.550 61.750 62.300 -0.000 0.000 0.882 104 V CB 1.353 33.163 31.823 -0.021 0.000 1.002 104 V HN 1.111 nan 8.190 nan 0.000 0.424 105 C N 5.193 124.545 119.300 0.085 0.000 2.779 105 C HA 0.753 5.214 4.460 0.000 0.000 0.314 105 C C -0.371 174.587 174.990 -0.053 0.000 1.231 105 C CA -0.783 58.169 59.018 -0.110 0.000 1.652 105 C CB 1.642 29.142 27.740 -0.399 0.000 2.198 105 C HN 0.756 nan 8.230 nan 0.000 0.483 106 I N 1.321 121.754 120.570 -0.228 0.000 2.569 106 I HA 0.460 4.630 4.170 0.000 0.000 0.290 106 I C -0.791 175.185 176.117 -0.234 0.000 1.088 106 I CA -0.081 61.164 61.300 -0.092 0.000 1.047 106 I CB 1.734 39.698 38.000 -0.060 0.000 1.237 106 I HN 0.666 nan 8.210 nan 0.000 0.421 107 C N 6.633 125.932 119.300 -0.002 0.000 2.498 107 C HA 0.543 5.004 4.460 0.000 0.000 0.316 107 C C -0.788 174.176 174.990 -0.044 0.000 1.209 107 C CA -0.359 58.650 59.018 -0.015 0.000 1.518 107 C CB 1.254 29.139 27.740 0.242 0.000 2.147 107 C HN 0.768 nan 8.230 nan 0.000 0.483 108 N N 3.190 121.794 118.700 -0.160 0.000 2.284 108 N HA 0.731 5.471 4.740 0.000 0.000 0.300 108 N C -1.508 173.737 175.510 -0.441 0.000 1.047 108 N CA -0.153 52.732 53.050 -0.274 0.000 0.821 108 N CB 2.290 40.690 38.487 -0.144 0.000 1.337 108 N HN 0.552 nan 8.380 nan 0.000 0.482 109 V N 1.590 121.059 119.914 -0.742 0.000 2.709 109 V HA 0.332 4.453 4.120 0.000 0.000 0.308 109 V C -0.548 175.265 176.094 -0.469 0.000 1.062 109 V CA -0.875 61.010 62.300 -0.692 0.000 0.901 109 V CB 2.291 33.434 31.823 -1.133 0.000 1.003 109 V HN 0.553 nan 8.190 nan 0.000 0.425 110 D N 3.726 123.973 120.400 -0.254 0.000 2.391 110 D HA 0.595 5.235 4.640 0.000 0.000 0.245 110 D C -1.120 175.073 176.300 -0.178 0.000 1.069 110 D CA -0.209 53.676 54.000 -0.192 0.000 0.831 110 D CB 1.756 42.489 40.800 -0.111 0.000 1.204 110 D HN 0.437 nan 8.370 nan 0.000 0.503 111 I N 2.167 122.593 120.570 -0.240 0.000 2.465 111 I HA 0.298 4.468 4.170 0.000 0.000 0.291 111 I C -0.057 175.975 176.117 -0.143 0.000 1.014 111 I CA -0.520 60.620 61.300 -0.265 0.000 1.093 111 I CB 2.353 40.145 38.000 -0.348 0.000 1.267 111 I HN 0.204 nan 8.210 nan 0.000 0.431 112 T N 5.213 119.700 114.554 -0.111 0.000 2.956 112 T HA 0.545 4.896 4.350 0.000 0.000 0.312 112 T C -1.255 173.465 174.700 0.034 0.000 1.151 112 T CA -0.469 61.621 62.100 -0.016 0.000 1.024 112 T CB 1.514 70.370 68.868 -0.019 0.000 1.140 112 T HN 0.176 nan 8.240 nan 0.000 0.473 113 V N 4.219 124.167 119.914 0.057 0.000 2.364 113 V HA 0.475 4.596 4.120 0.000 0.000 0.272 113 V C 0.869 177.024 176.094 0.102 0.000 1.036 113 V CA -0.723 61.626 62.300 0.081 0.000 0.880 113 V CB 1.192 33.056 31.823 0.067 0.000 0.991 113 V HN 0.985 nan 8.190 nan 0.000 0.460 114 S N 4.333 120.133 115.700 0.166 0.000 2.700 114 S HA 0.130 4.600 4.470 0.000 0.000 0.321 114 S C 1.215 175.875 174.600 0.101 0.000 1.161 114 S CA -0.485 57.803 58.200 0.147 0.000 1.078 114 S CB 0.384 63.745 63.200 0.268 0.000 1.302 114 S HN 0.529 nan 8.310 nan 0.000 0.540 115 V N 6.174 126.131 119.914 0.071 0.000 2.380 115 V HA -0.175 3.945 4.120 0.000 0.000 0.251 115 V C 2.559 178.685 176.094 0.053 0.000 1.063 115 V CA 1.773 64.108 62.300 0.058 0.000 1.055 115 V CB -0.406 31.445 31.823 0.046 0.000 0.657 115 V HN 0.749 nan 8.190 nan 0.000 0.455 116 K N -0.553 119.878 120.400 0.051 0.000 2.283 116 K HA -0.121 4.200 4.320 0.000 0.000 0.202 116 K C 1.764 178.398 176.600 0.055 0.000 1.048 116 K CA 1.121 57.435 56.287 0.046 0.000 0.948 116 K CB -0.007 32.514 32.500 0.036 0.000 0.742 116 K HN 0.605 nan 8.250 nan 0.000 0.458 117 E N -0.118 120.127 120.200 0.076 0.000 2.476 117 E HA -0.021 4.329 4.350 0.000 0.000 0.199 117 E C -0.178 176.454 176.600 0.054 0.000 1.021 117 E CA -0.218 56.227 56.400 0.075 0.000 0.907 117 E CB 0.194 29.968 29.700 0.123 0.000 0.974 117 E HN 0.149 nan 8.360 nan 0.000 0.489 118 N N 0.790 119.524 118.700 0.057 0.000 2.716 118 N HA -0.193 4.547 4.740 0.000 0.000 0.250 118 N C -1.680 173.851 175.510 0.036 0.000 1.033 118 N CA 0.491 53.572 53.050 0.052 0.000 0.727 118 N CB -1.475 37.040 38.487 0.047 0.000 0.950 118 N HN 0.236 nan 8.380 nan 0.000 0.541 119 C N 0.687 120.003 119.300 0.026 0.000 2.547 119 C HA 0.690 5.150 4.460 0.000 0.000 0.313 119 C C -0.019 174.927 174.990 -0.073 0.000 1.191 119 C CA -1.103 57.872 59.018 -0.071 0.000 1.474 119 C CB 0.636 28.258 27.740 -0.196 0.000 2.081 119 C HN 0.329 nan 8.230 nan 0.000 0.476 120 I N 5.681 126.199 120.570 -0.088 0.000 2.321 120 I HA 0.295 4.465 4.170 0.000 0.000 0.291 120 I C -0.853 175.069 176.117 -0.324 0.000 0.998 120 I CA -0.303 60.948 61.300 -0.081 0.000 1.227 120 I CB 0.585 38.660 38.000 0.126 0.000 1.368 120 I HN 0.584 nan 8.210 nan 0.000 0.466 121 Y N 4.529 124.675 120.300 -0.256 0.000 2.308 121 Y HA 0.341 4.891 4.550 0.000 0.000 0.329 121 Y C -0.104 175.501 175.900 -0.492 0.000 1.111 121 Y CA -0.113 57.833 58.100 -0.256 0.000 1.179 121 Y CB 0.902 39.275 38.460 -0.144 0.000 1.201 121 Y HN 0.468 nan 8.280 nan 0.000 0.483 122 H N 1.278 120.319 119.070 -0.047 0.000 2.823 122 H HA 0.387 4.944 4.556 0.000 0.000 0.332 122 H C -1.004 174.373 175.328 0.081 0.000 0.980 122 H CA -1.151 54.898 56.048 0.003 0.000 1.286 122 H CB 1.477 31.248 29.762 0.014 0.000 1.541 122 H HN 0.294 nan 8.280 nan 0.000 0.521 123 K N 2.162 122.646 120.400 0.140 0.000 2.274 123 K HA 0.601 4.921 4.320 0.000 0.000 0.262 123 K C -0.912 175.741 176.600 0.089 0.000 0.961 123 K CA -0.570 55.804 56.287 0.145 0.000 0.833 123 K CB 1.070 33.612 32.500 0.070 0.000 1.102 123 K HN 0.636 nan 8.250 nan 0.000 0.436 124 S N 4.796 120.579 115.700 0.138 0.000 2.548 124 S HA 0.680 5.151 4.470 0.000 0.000 0.286 124 S C -0.729 173.926 174.600 0.092 0.000 1.098 124 S CA -0.967 57.274 58.200 0.068 0.000 0.930 124 S CB 0.856 64.118 63.200 0.103 0.000 1.070 124 S HN 0.436 nan 8.310 nan 0.000 0.480 125 I N 3.007 123.606 120.570 0.048 0.000 2.418 125 I HA 0.463 4.633 4.170 0.000 0.000 0.287 125 I C -1.324 174.857 176.117 0.108 0.000 1.008 125 I CA -0.473 60.861 61.300 0.057 0.000 1.104 125 I CB 1.343 39.345 38.000 0.002 0.000 1.264 125 I HN 0.834 nan 8.210 nan 0.000 0.438 126 F N 6.854 126.800 119.950 -0.008 0.000 2.477 126 F HA 0.481 5.008 4.527 0.000 0.000 0.335 126 F C -0.458 175.346 175.800 0.007 0.000 1.130 126 F CA -0.432 57.590 58.000 0.037 0.000 0.948 126 F CB 1.116 40.207 39.000 0.151 0.000 1.154 126 F HN 0.396 nan 8.300 nan 0.000 0.439 127 N N 3.545 122.176 118.700 -0.115 0.000 2.284 127 N HA 0.691 5.431 4.740 0.000 0.000 0.300 127 N C -0.826 174.637 175.510 -0.078 0.000 1.047 127 N CA -0.608 52.436 53.050 -0.009 0.000 0.821 127 N CB 2.240 40.702 38.487 -0.041 0.000 1.337 127 N HN 0.823 nan 8.380 nan 0.000 0.482 128 G N 0.363 109.218 108.800 0.092 0.000 2.718 128 G HA2 0.694 4.654 3.960 0.000 0.000 0.295 128 G HA3 0.694 4.654 3.960 0.000 0.000 0.295 128 G C -1.125 173.817 174.900 0.070 0.000 1.421 128 G CA -0.589 44.564 45.100 0.088 0.000 0.902 128 G HN 0.465 nan 8.290 nan 0.000 0.501 129 M N -0.438 119.114 119.600 -0.079 0.000 2.773 129 M HA 0.731 5.212 4.480 0.000 0.000 0.270 129 M C -0.057 176.106 176.300 -0.229 0.000 1.238 129 M CA -0.876 54.382 55.300 -0.072 0.000 0.832 129 M CB 1.401 33.987 32.600 -0.023 0.000 1.672 129 M HN 0.404 nan 8.290 nan 0.000 0.480 130 N N -0.418 118.218 118.700 -0.108 0.000 2.782 130 N HA -0.143 4.597 4.740 0.000 0.000 0.251 130 N C -1.539 173.888 175.510 -0.139 0.000 1.101 130 N CA 0.588 53.575 53.050 -0.105 0.000 0.764 130 N CB -1.127 37.300 38.487 -0.100 0.000 1.122 130 N HN 0.743 nan 8.380 nan 0.000 0.561 131 F N 1.444 121.378 119.950 -0.027 0.000 2.502 131 F HA 0.233 4.760 4.527 0.001 0.000 0.371 131 F C -1.296 174.481 175.800 -0.038 0.000 1.083 131 F CA -1.403 56.563 58.000 -0.057 0.000 1.174 131 F CB 0.444 39.372 39.000 -0.120 0.000 1.096 131 F HN -0.096 nan 8.300 nan 0.000 0.545 132 P HA -0.029 nan 4.420 nan 0.000 0.265 132 P C 0.167 177.495 177.300 0.048 0.000 1.193 132 P CA 0.198 63.341 63.100 0.071 0.000 0.765 132 P CB 0.962 32.693 31.700 0.052 0.000 0.823 133 A N 3.023 125.862 122.820 0.032 0.000 1.978 133 A HA -0.188 4.133 4.320 0.000 0.000 0.220 133 A C 1.390 178.964 177.584 -0.017 0.000 1.170 133 A CA 1.780 53.824 52.037 0.011 0.000 0.636 133 A CB -0.796 18.211 19.000 0.012 0.000 0.810 133 A HN 0.456 nan 8.150 nan 0.000 0.448 134 D N -0.897 119.492 120.400 -0.018 0.000 2.340 134 D HA 0.270 4.911 4.640 0.000 0.000 0.217 134 D C 0.905 177.170 176.300 -0.059 0.000 1.081 134 D CA 0.587 54.565 54.000 -0.036 0.000 0.842 134 D CB 0.148 40.934 40.800 -0.022 0.000 0.934 134 D HN 0.391 nan 8.370 nan 0.000 0.511 135 G N 0.893 109.652 108.800 -0.068 0.000 2.528 135 G HA2 0.263 4.223 3.960 0.000 0.000 0.289 135 G HA3 0.263 4.223 3.960 0.000 0.000 0.289 135 G C -1.470 173.300 174.900 -0.217 0.000 1.192 135 G CA -1.010 44.012 45.100 -0.130 0.000 0.921 135 G HN -0.118 nan 8.290 nan 0.000 0.512 136 P HA -0.082 nan 4.420 nan 0.000 0.222 136 P C 1.730 178.807 177.300 -0.372 0.000 1.147 136 P CA 0.491 63.369 63.100 -0.370 0.000 0.790 136 P CB 0.197 31.604 31.700 -0.489 0.000 0.780 137 V N -0.692 118.971 119.914 -0.417 0.000 2.446 137 V HA -0.124 3.996 4.120 0.000 0.000 0.244 137 V C 2.523 178.426 176.094 -0.318 0.000 1.039 137 V CA 1.486 63.530 62.300 -0.427 0.000 1.045 137 V CB -0.905 30.494 31.823 -0.708 0.000 0.681 137 V HN 0.020 nan 8.190 nan 0.000 0.459 138 M N -0.500 118.960 119.600 -0.234 0.000 2.288 138 M HA 0.049 4.530 4.480 0.000 0.000 0.266 138 M C 1.726 177.940 176.300 -0.143 0.000 1.072 138 M CA 1.246 56.459 55.300 -0.146 0.000 1.132 138 M CB -0.833 31.725 32.600 -0.071 0.000 1.386 138 M HN 0.174 nan 8.290 nan 0.000 0.432 139 K N 0.807 121.116 120.400 -0.152 0.000 2.522 139 K HA 0.067 4.387 4.320 0.000 0.000 0.194 139 K C -0.061 176.442 176.600 -0.163 0.000 1.026 139 K CA -0.022 56.182 56.287 -0.139 0.000 1.119 139 K CB -0.116 32.310 32.500 -0.123 0.000 0.856 139 K HN 0.288 nan 8.250 nan 0.000 0.513 140 K N 0.532 120.813 120.400 -0.199 0.000 3.311 140 K HA -0.164 4.156 4.320 0.000 0.000 0.270 140 K C 0.379 176.863 176.600 -0.193 0.000 0.927 140 K CA 0.388 56.545 56.287 -0.218 0.000 0.706 140 K CB -0.596 31.770 32.500 -0.224 0.000 1.418 140 K HN 0.060 nan 8.250 nan 0.000 0.459 141 M N -0.129 119.354 119.600 -0.195 0.000 2.419 141 M HA 0.014 4.495 4.480 0.000 0.000 0.252 141 M C 0.704 176.904 176.300 -0.167 0.000 1.143 141 M CA 0.492 55.691 55.300 -0.167 0.000 0.985 141 M CB -0.289 32.216 32.600 -0.157 0.000 1.489 141 M HN 0.349 nan 8.290 nan 0.000 0.484 142 T N -2.062 112.375 114.554 -0.194 0.000 2.943 142 T HA 0.556 4.907 4.350 0.000 0.000 0.284 142 T C 1.099 175.691 174.700 -0.179 0.000 1.015 142 T CA -0.032 61.952 62.100 -0.193 0.000 1.042 142 T CB 2.116 70.837 68.868 -0.244 0.000 1.055 142 T HN 0.321 nan 8.240 nan 0.000 0.500 143 T N -1.124 113.334 114.554 -0.159 0.000 3.098 143 T HA 0.369 4.719 4.350 0.000 0.000 0.246 143 T C 0.395 175.028 174.700 -0.112 0.000 0.983 143 T CA -0.211 61.816 62.100 -0.121 0.000 1.094 143 T CB 0.093 68.914 68.868 -0.078 0.000 1.035 143 T HN 0.597 nan 8.240 nan 0.000 0.456 144 N N -0.757 117.870 118.700 -0.121 0.000 3.043 144 N HA 0.279 5.020 4.740 0.000 0.000 0.243 144 N C -2.151 173.306 175.510 -0.088 0.000 1.347 144 N CA -0.648 52.368 53.050 -0.058 0.000 0.896 144 N CB 1.177 39.686 38.487 0.037 0.000 1.501 144 N HN 0.305 nan 8.380 nan 0.000 0.504 145 W N 1.238 122.593 121.300 0.092 0.000 2.216 145 W HA 0.269 4.929 4.660 0.000 0.000 0.326 145 W C 1.277 177.842 176.519 0.077 0.000 1.319 145 W CA -0.085 57.319 57.345 0.098 0.000 1.213 145 W CB 0.354 29.869 29.460 0.092 0.000 1.171 145 W HN 0.372 nan 8.180 nan 0.000 0.557 146 E N 1.886 122.278 120.200 0.320 0.000 2.390 146 E HA 0.365 4.715 4.350 0.000 0.000 0.261 146 E C 0.243 176.957 176.600 0.191 0.000 1.076 146 E CA -0.408 56.114 56.400 0.204 0.000 0.905 146 E CB 0.675 30.479 29.700 0.172 0.000 0.984 146 E HN 0.525 nan 8.360 nan 0.000 0.427 147 A N 2.411 125.307 122.820 0.128 0.000 2.492 147 A HA 0.308 4.628 4.320 0.000 0.000 0.236 147 A C -0.134 177.499 177.584 0.082 0.000 1.078 147 A CA 0.504 52.604 52.037 0.105 0.000 0.773 147 A CB 0.231 19.275 19.000 0.073 0.000 1.023 147 A HN 0.614 nan 8.150 nan 0.000 0.504 148 S N -0.934 114.816 115.700 0.084 0.000 2.638 148 S HA 0.570 5.040 4.470 0.000 0.000 0.274 148 S C -0.977 173.672 174.600 0.082 0.000 1.157 148 S CA -0.308 57.928 58.200 0.061 0.000 0.826 148 S CB 1.250 64.451 63.200 0.000 0.000 1.139 148 S HN 1.760 nan 8.310 nan 0.000 0.474 149 C N 1.603 120.928 119.300 0.042 0.000 2.383 149 C HA 0.657 5.117 4.460 0.000 0.000 0.330 149 C C -0.383 174.670 174.990 0.105 0.000 1.168 149 C CA -0.168 58.871 59.018 0.035 0.000 1.374 149 C CB -0.278 27.377 27.740 -0.143 0.000 2.014 149 C HN 1.021 nan 8.230 nan 0.000 0.439 150 E N 4.232 124.563 120.200 0.217 0.000 2.227 150 E HA 0.299 4.649 4.350 0.000 0.000 0.282 150 E C -0.562 176.231 176.600 0.321 0.000 1.015 150 E CA -0.329 56.206 56.400 0.226 0.000 0.823 150 E CB 0.838 30.714 29.700 0.292 0.000 1.081 150 E HN 0.722 nan 8.360 nan 0.000 0.396 151 K N 5.265 125.826 120.400 0.269 0.000 2.201 151 K HA 0.263 4.584 4.320 0.000 0.000 0.278 151 K C -0.739 175.893 176.600 0.053 0.000 1.027 151 K CA -0.555 55.854 56.287 0.202 0.000 0.909 151 K CB 0.619 33.180 32.500 0.102 0.000 1.062 151 K HN 0.451 nan 8.250 nan 0.000 0.465 152 I N 5.526 126.053 120.570 -0.071 0.000 2.406 152 I HA 0.332 4.502 4.170 0.000 0.000 0.290 152 I C -0.437 175.618 176.117 -0.104 0.000 0.999 152 I CA -0.665 60.554 61.300 -0.134 0.000 1.124 152 I CB 1.488 39.224 38.000 -0.440 0.000 1.289 152 I HN 0.752 nan 8.210 nan 0.000 0.441 153 M N 8.090 127.675 119.600 -0.024 0.000 2.393 153 M HA 0.435 4.915 4.480 0.000 0.000 0.299 153 M C -2.614 173.686 176.300 -0.000 0.000 1.103 153 M CA -1.551 53.759 55.300 0.017 0.000 0.910 153 M CB 3.197 35.777 32.600 -0.032 0.000 1.659 153 M HN 0.231 nan 8.290 nan 0.000 0.445 154 P HA 0.223 nan 4.420 nan 0.000 0.278 154 P C -1.001 176.293 177.300 -0.009 0.000 1.238 154 P CA -0.426 62.664 63.100 -0.017 0.000 0.794 154 P CB 0.925 32.636 31.700 0.018 0.000 0.955 155 V N 5.092 124.993 119.914 -0.021 0.000 2.348 155 V HA 0.214 4.334 4.120 0.000 0.000 0.270 155 V C -2.052 174.047 176.094 0.008 0.000 1.037 155 V CA -1.865 60.432 62.300 -0.005 0.000 0.872 155 V CB 0.662 32.483 31.823 -0.003 0.000 1.002 155 V HN 0.513 nan 8.190 nan 0.000 0.464 156 P HA 0.137 nan 4.420 nan 0.000 0.267 156 P C 0.583 177.893 177.300 0.016 0.000 1.209 156 P CA -0.119 62.990 63.100 0.016 0.000 0.763 156 P CB 0.249 31.959 31.700 0.015 0.000 0.816 157 K N 2.058 122.470 120.400 0.020 0.000 3.553 157 K HA -0.266 4.055 4.320 0.000 0.000 0.303 157 K C -0.159 176.457 176.600 0.026 0.000 1.327 157 K CA 1.366 57.666 56.287 0.021 0.000 0.983 157 K CB -2.202 30.308 32.500 0.016 0.000 1.275 157 K HN 0.515 nan 8.250 nan 0.000 0.453 158 Q N 0.019 119.838 119.800 0.031 0.000 2.189 158 Q HA 0.198 4.538 4.340 0.000 0.000 0.223 158 Q C 0.890 176.927 176.000 0.062 0.000 0.828 158 Q CA 0.195 56.022 55.803 0.040 0.000 0.967 158 Q CB 1.340 30.099 28.738 0.034 0.000 1.139 158 Q HN 0.567 nan 8.270 nan 0.000 0.497 159 G N 2.844 111.685 108.800 0.068 0.000 2.341 159 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 159 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 159 G C 0.180 175.194 174.900 0.191 0.000 1.021 159 G CA 1.048 46.221 45.100 0.123 0.000 0.905 159 G HN 0.505 nan 8.290 nan 0.000 0.508 160 I N -3.978 116.640 120.570 0.080 0.000 3.108 160 I HA 0.900 5.070 4.170 0.000 0.000 0.312 160 I C -0.588 175.427 176.117 -0.170 0.000 1.095 160 I CA -1.873 59.440 61.300 0.022 0.000 1.000 160 I CB 1.800 39.847 38.000 0.077 0.000 1.229 160 I HN -0.137 nan 8.210 nan 0.000 0.454 161 L N 2.468 123.551 121.223 -0.234 0.000 2.333 161 L HA 0.590 4.930 4.340 0.000 0.000 0.269 161 L C -0.297 176.616 176.870 0.072 0.000 1.010 161 L CA -0.648 54.105 54.840 -0.146 0.000 0.818 161 L CB 1.822 43.700 42.059 -0.302 0.000 1.306 161 L HN 0.608 nan 8.230 nan 0.000 0.430 162 K N 1.019 121.455 120.400 0.059 0.000 2.164 162 K HA 0.785 5.106 4.320 0.000 0.000 0.258 162 K C -0.222 176.458 176.600 0.133 0.000 0.951 162 K CA -0.724 55.597 56.287 0.057 0.000 0.844 162 K CB 2.093 34.590 32.500 -0.005 0.000 1.099 162 K HN 0.736 nan 8.250 nan 0.000 0.435 163 G N 0.789 109.659 108.800 0.116 0.000 2.448 163 G HA2 0.383 4.344 3.960 0.000 0.000 0.324 163 G HA3 0.383 4.344 3.960 0.000 0.000 0.324 163 G C -1.461 173.458 174.900 0.033 0.000 1.203 163 G CA -0.237 44.967 45.100 0.173 0.000 0.954 163 G HN 0.550 nan 8.290 nan 0.000 0.480 164 D N -0.061 120.360 120.400 0.035 0.000 2.736 164 D HA 0.454 5.095 4.640 0.000 0.000 0.243 164 D C -1.411 174.886 176.300 -0.004 0.000 1.304 164 D CA -0.473 53.522 54.000 -0.008 0.000 0.934 164 D CB 1.890 42.676 40.800 -0.023 0.000 1.382 164 D HN 0.416 nan 8.370 nan 0.000 0.571 165 V N 2.942 122.820 119.914 -0.060 0.000 2.777 165 V HA 0.574 4.695 4.120 0.000 0.000 0.306 165 V C -1.187 174.765 176.094 -0.237 0.000 1.112 165 V CA -0.550 61.670 62.300 -0.132 0.000 0.917 165 V CB 2.034 33.742 31.823 -0.192 0.000 1.018 165 V HN 0.598 nan 8.190 nan 0.000 0.426 166 S N 8.271 123.863 115.700 -0.181 0.000 2.430 166 S HA 0.634 5.104 4.470 0.000 0.000 0.289 166 S C -0.299 174.133 174.600 -0.281 0.000 1.143 166 S CA -0.642 57.423 58.200 -0.225 0.000 1.067 166 S CB 0.158 63.303 63.200 -0.093 0.000 0.964 166 S HN 0.657 nan 8.310 nan 0.000 0.485 167 M N 4.415 123.731 119.600 -0.473 0.000 2.537 167 M HA 0.440 4.921 4.480 0.000 0.000 0.324 167 M C -1.480 174.691 176.300 -0.215 0.000 1.187 167 M CA -0.420 54.681 55.300 -0.332 0.000 0.993 167 M CB 1.464 33.603 32.600 -0.768 0.000 1.666 167 M HN 0.613 nan 8.290 nan 0.000 0.461 168 Y N 1.473 121.909 120.300 0.227 0.000 2.373 168 Y HA 0.500 5.051 4.550 0.001 0.000 0.336 168 Y C -0.666 175.355 175.900 0.202 0.000 0.979 168 Y CA -0.934 57.281 58.100 0.191 0.000 1.080 168 Y CB 1.673 40.188 38.460 0.093 0.000 1.190 168 Y HN 0.477 nan 8.280 nan 0.000 0.446 169 L N 4.994 126.272 121.223 0.092 0.000 2.265 169 L HA 0.530 4.870 4.340 0.000 0.000 0.289 169 L C -0.965 175.880 176.870 -0.042 0.000 1.033 169 L CA -0.543 54.114 54.840 -0.304 0.000 0.814 169 L CB 0.388 42.045 42.059 -0.670 0.000 1.203 169 L HN 0.571 nan 8.230 nan 0.000 0.423 170 L N 5.560 126.748 121.223 -0.057 0.000 2.417 170 L HA 0.370 4.711 4.340 0.000 0.000 0.268 170 L C -0.243 176.597 176.870 -0.049 0.000 1.158 170 L CA -0.290 54.545 54.840 -0.008 0.000 0.819 170 L CB 0.667 42.726 42.059 -0.001 0.000 1.112 170 L HN 0.491 nan 8.230 nan 0.000 0.458 171 L N 2.215 123.422 121.223 -0.028 0.000 2.334 171 L HA 0.361 4.701 4.340 0.000 0.000 0.272 171 L C 1.162 177.999 176.870 -0.056 0.000 1.020 171 L CA -0.867 53.938 54.840 -0.057 0.000 0.812 171 L CB 1.700 43.732 42.059 -0.045 0.000 1.264 171 L HN 0.592 nan 8.230 nan 0.000 0.439 172 K N 0.818 121.175 120.400 -0.072 0.000 2.173 172 K HA -0.193 4.128 4.320 0.000 0.000 0.207 172 K C 0.876 177.448 176.600 -0.046 0.000 1.046 172 K CA 1.910 58.160 56.287 -0.063 0.000 0.929 172 K CB -0.077 32.379 32.500 -0.073 0.000 0.720 172 K HN 0.713 nan 8.250 nan 0.000 0.453 173 D N -1.340 119.035 120.400 -0.042 0.000 2.325 173 D HA 0.036 4.676 4.640 0.000 0.000 0.225 173 D C 0.926 177.214 176.300 -0.020 0.000 1.096 173 D CA 0.685 54.667 54.000 -0.030 0.000 0.844 173 D CB 0.566 41.348 40.800 -0.030 0.000 0.925 173 D HN 0.295 nan 8.370 nan 0.000 0.513 174 G N 0.363 109.151 108.800 -0.019 0.000 2.176 174 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 174 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 174 G C 0.664 175.564 174.900 0.000 0.000 0.979 174 G CA -0.065 45.028 45.100 -0.011 0.000 0.641 174 G HN 0.733 nan 8.290 nan 0.000 0.530 175 G N -0.299 108.504 108.800 0.006 0.000 2.616 175 G HA2 0.652 4.612 3.960 0.000 0.000 0.268 175 G HA3 0.652 4.612 3.960 0.000 0.000 0.268 175 G C 0.245 175.183 174.900 0.063 0.000 1.213 175 G CA -0.063 45.057 45.100 0.033 0.000 0.926 175 G HN 1.015 nan 8.290 nan 0.000 0.523 176 R N -1.544 119.026 120.500 0.117 0.000 2.740 176 R HA 0.590 4.931 4.340 0.000 0.000 0.282 176 R C -1.897 174.592 176.300 0.314 0.000 0.969 176 R CA -1.017 55.208 56.100 0.208 0.000 0.918 176 R CB 1.914 32.347 30.300 0.223 0.000 1.175 176 R HN 0.474 nan 8.270 nan 0.000 0.464 177 Y N 1.635 122.032 120.300 0.162 0.000 2.329 177 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 177 Y C -0.854 175.129 175.900 0.139 0.000 0.992 177 Y CA -1.280 56.904 58.100 0.141 0.000 1.151 177 Y CB 1.547 40.059 38.460 0.087 0.000 1.150 177 Y HN 0.728 nan 8.280 nan 0.000 0.450 178 R N 5.045 125.432 120.500 -0.189 0.000 2.410 178 R HA 0.669 5.009 4.340 0.000 0.000 0.288 178 R C -1.502 174.555 176.300 -0.406 0.000 1.051 178 R CA -0.254 55.583 56.100 -0.437 0.000 1.021 178 R CB 0.745 30.780 30.300 -0.440 0.000 1.032 178 R HN 0.838 nan 8.270 nan 0.000 0.481 179 C N 3.714 122.801 119.300 -0.354 0.000 2.535 179 C HA 0.332 4.792 4.460 0.000 0.000 0.319 179 C C -1.048 173.781 174.990 -0.268 0.000 1.171 179 C CA -0.620 58.184 59.018 -0.356 0.000 1.394 179 C CB 1.656 29.250 27.740 -0.244 0.000 1.990 179 C HN 0.887 nan 8.230 nan 0.000 0.466 180 Q N 3.905 123.586 119.800 -0.198 0.000 2.303 180 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 180 Q C -1.534 174.472 176.000 0.010 0.000 0.941 180 Q CA 0.031 55.758 55.803 -0.126 0.000 0.931 180 Q CB 0.426 29.096 28.738 -0.115 0.000 1.215 180 Q HN 0.580 nan 8.270 nan 0.000 0.437 181 F N 2.639 122.375 119.950 -0.357 0.000 2.420 181 F HA 0.452 4.979 4.527 0.000 0.000 0.342 181 F C -0.085 175.513 175.800 -0.335 0.000 1.113 181 F CA -0.958 56.763 58.000 -0.466 0.000 1.059 181 F CB 1.469 40.155 39.000 -0.524 0.000 1.128 181 F HN 0.487 nan 8.300 nan 0.000 0.475 182 D N 2.163 122.452 120.400 -0.183 0.000 2.696 182 D HA 0.339 4.979 4.640 0.000 0.000 0.251 182 D C -0.830 175.342 176.300 -0.213 0.000 1.188 182 D CA -0.203 53.708 54.000 -0.148 0.000 0.876 182 D CB 2.444 43.178 40.800 -0.110 0.000 1.334 182 D HN 0.358 nan 8.370 nan 0.000 0.540 183 T N 0.606 115.024 114.554 -0.228 0.000 2.887 183 T HA 0.506 4.857 4.350 0.000 0.000 0.288 183 T C -0.117 174.371 174.700 -0.354 0.000 1.021 183 T CA -0.640 61.233 62.100 -0.379 0.000 1.000 183 T CB 2.242 70.701 68.868 -0.682 0.000 1.034 183 T HN 0.011 nan 8.240 nan 0.000 0.467 184 V N 2.715 122.445 119.914 -0.307 0.000 2.487 184 V HA 0.464 4.584 4.120 0.000 0.000 0.298 184 V C -1.435 174.588 176.094 -0.118 0.000 1.028 184 V CA -0.953 61.254 62.300 -0.155 0.000 0.860 184 V CB 1.037 32.849 31.823 -0.019 0.000 0.991 184 V HN 0.845 nan 8.190 nan 0.000 0.427 185 Y N 3.163 123.608 120.300 0.242 0.000 2.352 185 Y HA 0.637 5.187 4.550 0.001 0.000 0.339 185 Y C 0.192 176.309 175.900 0.362 0.000 0.992 185 Y CA -0.609 57.753 58.100 0.436 0.000 1.100 185 Y CB 1.847 40.569 38.460 0.436 0.000 1.192 185 Y HN 0.470 nan 8.280 nan 0.000 0.458 186 K N 2.608 123.393 120.400 0.642 0.000 2.613 186 K HA 0.736 5.056 4.320 0.000 0.000 0.248 186 K C -1.000 175.888 176.600 0.479 0.000 0.959 186 K CA -0.617 55.957 56.287 0.478 0.000 0.855 186 K CB 1.038 33.714 32.500 0.293 0.000 1.143 186 K HN 0.826 nan 8.250 nan 0.000 0.437 187 A N 3.534 126.578 122.820 0.373 0.000 2.498 187 A HA 0.104 4.424 4.320 0.000 0.000 0.239 187 A C 0.620 178.269 177.584 0.108 0.000 1.068 187 A CA 0.114 52.210 52.037 0.099 0.000 0.766 187 A CB 0.372 19.162 19.000 -0.350 0.000 1.003 187 A HN 0.954 nan 8.150 nan 0.000 0.497 188 K N 0.583 121.039 120.400 0.093 0.000 2.211 188 K HA -0.019 4.301 4.320 0.000 0.000 0.203 188 K C 0.140 176.756 176.600 0.026 0.000 1.050 188 K CA 1.304 57.629 56.287 0.062 0.000 0.945 188 K CB 0.007 32.539 32.500 0.054 0.000 0.732 188 K HN 0.647 nan 8.250 nan 0.000 0.451 189 S N 0.506 116.203 115.700 -0.005 0.000 2.503 189 S HA 0.260 4.730 4.470 0.000 0.000 0.301 189 S C -0.346 174.232 174.600 -0.036 0.000 1.087 189 S CA -1.010 57.180 58.200 -0.017 0.000 1.042 189 S CB 2.310 65.495 63.200 -0.025 0.000 1.043 189 S HN -0.136 nan 8.310 nan 0.000 0.489 190 V N 4.727 124.633 119.914 -0.014 0.000 2.717 190 V HA 0.007 4.127 4.120 0.000 0.000 0.302 190 V C -1.519 174.545 176.094 -0.049 0.000 1.097 190 V CA -0.471 61.822 62.300 -0.012 0.000 1.262 190 V CB -0.986 30.837 31.823 -0.000 0.000 0.846 190 V HN 0.719 nan 8.190 nan 0.000 0.485 191 P HA 0.193 nan 4.420 nan 0.000 0.275 191 P C 0.588 177.862 177.300 -0.043 0.000 1.227 191 P CA -0.292 62.746 63.100 -0.103 0.000 0.781 191 P CB 1.348 32.979 31.700 -0.116 0.000 0.906 192 S N 1.838 117.509 115.700 -0.049 0.000 2.458 192 S HA 0.076 4.546 4.470 0.000 0.000 0.223 192 S C 0.525 175.113 174.600 -0.020 0.000 1.019 192 S CA 0.319 58.504 58.200 -0.025 0.000 0.937 192 S CB -0.158 63.029 63.200 -0.022 0.000 0.788 192 S HN 0.434 nan 8.310 nan 0.000 0.511 193 K N 0.921 121.301 120.400 -0.033 0.000 2.345 193 K HA 0.550 4.871 4.320 0.000 0.000 0.255 193 K C -1.099 175.498 176.600 -0.006 0.000 0.934 193 K CA -0.451 55.821 56.287 -0.025 0.000 0.801 193 K CB 1.692 34.166 32.500 -0.043 0.000 1.137 193 K HN 0.118 nan 8.250 nan 0.000 0.424 194 M N 3.576 123.184 119.600 0.014 0.000 2.383 194 M HA 0.390 4.870 4.480 0.000 0.000 0.325 194 M C -2.400 173.910 176.300 0.016 0.000 1.092 194 M CA -2.555 52.771 55.300 0.044 0.000 0.961 194 M CB 1.314 33.943 32.600 0.047 0.000 1.672 194 M HN 0.448 nan 8.290 nan 0.000 0.438 195 P HA 0.210 nan 4.420 nan 0.000 0.272 195 P C -0.554 176.780 177.300 0.057 0.000 1.223 195 P CA -0.110 63.003 63.100 0.021 0.000 0.784 195 P CB 0.932 32.674 31.700 0.070 0.000 0.923 196 E N 0.817 121.037 120.200 0.033 0.000 2.369 196 E HA 0.088 4.439 4.350 0.000 0.000 0.255 196 E C 0.108 176.787 176.600 0.132 0.000 1.172 196 E CA -0.503 55.916 56.400 0.033 0.000 0.932 196 E CB 0.385 30.036 29.700 -0.082 0.000 1.040 196 E HN 0.511 nan 8.360 nan 0.000 0.454 197 W N 3.314 124.627 121.300 0.022 0.000 2.209 197 W HA 0.056 4.717 4.660 0.001 0.000 0.344 197 W C -0.443 176.056 176.519 -0.034 0.000 1.285 197 W CA -0.063 57.247 57.345 -0.058 0.000 1.267 197 W CB -0.028 29.347 29.460 -0.142 0.000 1.167 197 W HN 0.626 nan 8.180 nan 0.000 0.574 198 H N 0.628 119.721 119.070 0.038 0.000 2.928 198 H HA 0.558 5.114 4.556 0.001 0.000 0.285 198 H C -1.897 173.374 175.328 -0.095 0.000 1.438 198 H CA -1.365 54.540 56.048 -0.238 0.000 1.176 198 H CB 0.658 30.329 29.762 -0.152 0.000 1.864 198 H HN 0.439 nan 8.280 nan 0.000 0.567 199 F N -0.063 120.040 119.950 0.254 0.000 2.483 199 F HA 0.616 5.144 4.527 0.000 0.000 0.329 199 F C 0.284 176.162 175.800 0.131 0.000 1.064 199 F CA -0.952 57.159 58.000 0.186 0.000 0.986 199 F CB 1.916 41.050 39.000 0.223 0.000 1.218 199 F HN 0.199 nan 8.300 nan 0.000 0.484 200 I N 1.681 122.410 120.570 0.264 0.000 2.466 200 I HA 0.244 4.414 4.170 0.000 0.000 0.289 200 I C -0.889 175.179 176.117 -0.081 0.000 1.026 200 I CA -0.685 60.611 61.300 -0.007 0.000 1.078 200 I CB 1.933 39.830 38.000 -0.171 0.000 1.249 200 I HN 0.506 nan 8.210 nan 0.000 0.429 201 Q N 5.431 125.192 119.800 -0.065 0.000 2.235 201 Q HA 0.470 4.811 4.340 0.000 0.000 0.250 201 Q C -1.046 174.787 176.000 -0.278 0.000 0.909 201 Q CA -0.554 55.212 55.803 -0.061 0.000 0.910 201 Q CB 1.830 30.619 28.738 0.085 0.000 1.223 201 Q HN 0.554 nan 8.270 nan 0.000 0.432 202 H N 1.041 120.112 119.070 0.001 0.000 2.747 202 H HA 0.471 5.027 4.556 0.001 0.000 0.371 202 H C -0.922 174.419 175.328 0.022 0.000 1.161 202 H CA -0.839 55.210 56.048 0.000 0.000 1.167 202 H CB 2.291 32.052 29.762 -0.002 0.000 1.732 202 H HN 0.376 nan 8.280 nan 0.000 0.544 203 K N 2.407 122.920 120.400 0.188 0.000 2.578 203 K HA 0.286 4.607 4.320 0.000 0.000 0.250 203 K C -1.836 174.877 176.600 0.189 0.000 0.955 203 K CA -0.761 55.628 56.287 0.171 0.000 0.825 203 K CB 1.457 34.047 32.500 0.149 0.000 1.151 203 K HN 0.292 nan 8.250 nan 0.000 0.432 204 L N 6.175 127.510 121.223 0.187 0.000 2.333 204 L HA 0.564 4.904 4.340 0.000 0.000 0.280 204 L C -1.900 175.097 176.870 0.213 0.000 1.004 204 L CA -0.449 54.508 54.840 0.193 0.000 0.820 204 L CB 1.279 43.445 42.059 0.179 0.000 1.247 204 L HN 0.663 nan 8.230 nan 0.000 0.416 205 L N 4.858 126.189 121.223 0.179 0.000 2.401 205 L HA 0.649 4.990 4.340 0.000 0.000 0.266 205 L C -0.489 176.472 176.870 0.151 0.000 0.991 205 L CA -0.761 54.172 54.840 0.155 0.000 0.818 205 L CB 2.276 44.406 42.059 0.118 0.000 1.321 205 L HN 0.611 nan 8.230 nan 0.000 0.413 206 R N 1.726 122.302 120.500 0.128 0.000 2.589 206 R HA 0.535 4.875 4.340 0.000 0.000 0.293 206 R C -1.172 175.178 176.300 0.083 0.000 0.963 206 R CA -0.494 55.681 56.100 0.124 0.000 0.905 206 R CB 1.619 31.948 30.300 0.048 0.000 1.144 206 R HN 0.621 nan 8.270 nan 0.000 0.459 207 E N 2.473 122.743 120.200 0.116 0.000 2.244 207 E HA 0.083 4.433 4.350 0.000 0.000 0.260 207 E C -1.535 175.133 176.600 0.113 0.000 0.884 207 E CA -0.787 55.661 56.400 0.082 0.000 0.777 207 E CB 1.978 31.720 29.700 0.070 0.000 1.197 207 E HN 0.554 nan 8.360 nan 0.000 0.416 208 D N 1.570 122.006 120.400 0.061 0.000 2.399 208 D HA 0.045 4.685 4.640 0.000 0.000 0.241 208 D C 0.126 176.478 176.300 0.086 0.000 1.133 208 D CA 0.533 54.579 54.000 0.077 0.000 0.890 208 D CB 0.675 41.473 40.800 -0.003 0.000 1.201 208 D HN 0.285 nan 8.370 nan 0.000 0.432 209 R N 0.998 121.565 120.500 0.111 0.000 2.615 209 R HA 0.215 4.556 4.340 0.000 0.000 0.448 209 R C -0.528 175.804 176.300 0.053 0.000 1.009 209 R CA -0.312 55.830 56.100 0.069 0.000 1.111 209 R CB 0.557 30.894 30.300 0.061 0.000 1.461 209 R HN 0.240 nan 8.270 nan 0.000 0.587 210 S N 1.752 117.484 115.700 0.053 0.000 2.498 210 S HA 0.025 4.495 4.470 0.000 0.000 0.281 210 S C 0.084 174.692 174.600 0.013 0.000 1.265 210 S CA -0.095 58.125 58.200 0.034 0.000 1.071 210 S CB 0.463 63.672 63.200 0.015 0.000 0.894 210 S HN 0.146 nan 8.310 nan 0.000 0.491 211 D N 2.113 122.520 120.400 0.011 0.000 2.273 211 D HA 0.117 4.757 4.640 0.000 0.000 0.247 211 D C 1.352 177.651 176.300 -0.003 0.000 1.313 211 D CA -0.001 54.001 54.000 0.003 0.000 0.974 211 D CB 0.245 41.048 40.800 0.004 0.000 1.157 211 D HN 0.529 nan 8.370 nan 0.000 0.533 212 A N -0.402 122.415 122.820 -0.004 0.000 2.067 212 A HA -0.092 4.228 4.320 0.000 0.000 0.217 212 A C 1.853 179.434 177.584 -0.005 0.000 1.156 212 A CA 1.058 53.091 52.037 -0.008 0.000 0.683 212 A CB -0.113 18.883 19.000 -0.007 0.000 0.808 212 A HN 0.366 nan 8.150 nan 0.000 0.455 213 K N -0.551 119.849 120.400 -0.001 0.000 2.128 213 K HA 0.090 4.410 4.320 0.000 0.000 0.202 213 K C -0.072 176.531 176.600 0.004 0.000 1.050 213 K CA 0.541 56.829 56.287 0.002 0.000 0.966 213 K CB 0.101 32.603 32.500 0.004 0.000 0.759 213 K HN 0.381 nan 8.250 nan 0.000 0.454 214 N N 0.764 119.468 118.700 0.006 0.000 2.229 214 N HA 0.079 4.819 4.740 0.000 0.000 0.298 214 N C -1.500 174.023 175.510 0.021 0.000 1.114 214 N CA -0.378 52.680 53.050 0.012 0.000 0.776 214 N CB 2.260 40.753 38.487 0.010 0.000 1.501 214 N HN 0.002 nan 8.380 nan 0.000 0.474 215 Q N 2.230 122.051 119.800 0.035 0.000 2.331 215 Q HA 0.261 4.601 4.340 0.000 0.000 0.257 215 Q C -1.187 174.897 176.000 0.140 0.000 0.957 215 Q CA -0.277 55.574 55.803 0.081 0.000 0.923 215 Q CB 0.438 29.213 28.738 0.063 0.000 1.212 215 Q HN 0.508 nan 8.270 nan 0.000 0.443 216 K N 2.693 123.203 120.400 0.183 0.000 2.536 216 K HA 0.715 5.035 4.320 0.000 0.000 0.269 216 K C -1.522 175.249 176.600 0.286 0.000 0.965 216 K CA -1.036 55.319 56.287 0.114 0.000 0.860 216 K CB 1.408 33.887 32.500 -0.035 0.000 1.423 216 K HN 0.605 nan 8.250 nan 0.000 0.438 217 W N -0.111 121.157 121.300 -0.053 0.000 3.066 217 W HA 0.388 5.049 4.660 0.000 0.000 0.330 217 W C -1.919 174.574 176.519 -0.043 0.000 1.253 217 W CA -0.824 56.492 57.345 -0.049 0.000 1.187 217 W CB 1.109 30.535 29.460 -0.058 0.000 1.434 217 W HN 0.730 nan 8.180 nan 0.000 0.572 218 Q N 2.026 121.936 119.800 0.184 0.000 2.309 218 Q HA 0.699 5.039 4.340 0.000 0.000 0.264 218 Q C -1.667 174.437 176.000 0.173 0.000 1.008 218 Q CA -0.814 55.027 55.803 0.063 0.000 0.853 218 Q CB 1.916 30.682 28.738 0.046 0.000 1.314 218 Q HN 0.775 nan 8.270 nan 0.000 0.448 219 L N 2.553 123.826 121.223 0.082 0.000 2.365 219 L HA 0.585 4.925 4.340 0.000 0.000 0.273 219 L C -0.383 176.518 176.870 0.051 0.000 1.000 219 L CA -0.839 54.070 54.840 0.114 0.000 0.819 219 L CB 2.239 44.369 42.059 0.117 0.000 1.284 219 L HN 0.770 nan 8.230 nan 0.000 0.418 220 T N -1.401 113.201 114.554 0.081 0.000 2.841 220 T HA 0.593 4.943 4.350 0.000 0.000 0.283 220 T C -0.758 174.004 174.700 0.102 0.000 1.000 220 T CA -0.772 61.369 62.100 0.069 0.000 0.977 220 T CB 2.597 71.509 68.868 0.072 0.000 0.979 220 T HN 0.640 nan 8.240 nan 0.000 0.446 221 E N 1.002 121.264 120.200 0.103 0.000 2.317 221 E HA 0.379 4.729 4.350 0.000 0.000 0.270 221 E C -1.783 174.951 176.600 0.224 0.000 0.885 221 E CA -0.790 55.707 56.400 0.162 0.000 0.760 221 E CB 1.669 31.462 29.700 0.155 0.000 1.227 221 E HN 0.789 nan 8.360 nan 0.000 0.434 222 H N 1.535 120.674 119.070 0.115 0.000 2.689 222 H HA 0.690 5.247 4.556 0.000 0.000 0.346 222 H C -1.918 173.460 175.328 0.084 0.000 1.037 222 H CA -0.441 55.667 56.048 0.100 0.000 1.234 222 H CB 1.436 31.249 29.762 0.086 0.000 1.572 222 H HN 0.528 nan 8.280 nan 0.000 0.524 223 A N 5.836 128.729 122.820 0.121 0.000 2.422 223 A HA 0.718 5.038 4.320 0.000 0.000 0.302 223 A C -1.322 176.139 177.584 -0.205 0.000 1.041 223 A CA -0.645 51.311 52.037 -0.135 0.000 0.708 223 A CB 0.896 19.833 19.000 -0.105 0.000 1.257 223 A HN 0.600 nan 8.150 nan 0.000 0.414 224 I N 1.502 121.873 120.570 -0.332 0.000 2.569 224 I HA 0.542 4.713 4.170 0.000 0.000 0.290 224 I C 0.433 176.188 176.117 -0.602 0.000 1.088 224 I CA -0.670 60.360 61.300 -0.450 0.000 1.047 224 I CB 2.157 39.845 38.000 -0.521 0.000 1.237 224 I HN 0.770 nan 8.210 nan 0.000 0.421 225 A N 6.171 128.549 122.820 -0.736 0.000 2.354 225 A HA 0.819 5.139 4.320 0.000 0.000 0.269 225 A C -1.083 176.053 177.584 -0.748 0.000 1.109 225 A CA 0.220 51.846 52.037 -0.685 0.000 0.800 225 A CB 0.198 18.501 19.000 -1.161 0.000 1.045 225 A HN 0.562 nan 8.150 nan 0.000 0.489 226 F N 1.966 121.891 119.950 -0.043 0.000 2.601 226 F HA 0.524 5.051 4.527 0.000 0.000 0.309 226 F C -2.122 173.717 175.800 0.066 0.000 1.089 226 F CA -1.669 56.344 58.000 0.021 0.000 0.940 226 F CB 2.688 41.740 39.000 0.088 0.000 1.273 226 F HN 0.419 nan 8.300 nan 0.000 0.450 227 P HA 0.092 nan 4.420 nan 0.000 0.282 227 P C -0.390 176.992 177.300 0.137 0.000 1.287 227 P CA -0.406 62.691 63.100 -0.005 0.000 0.792 227 P CB 1.042 32.703 31.700 -0.066 0.000 1.163 228 S N -0.780 114.899 115.700 -0.037 0.000 2.558 228 S HA 0.126 4.597 4.470 0.000 0.000 0.293 228 S C 1.624 176.318 174.600 0.157 0.000 1.292 228 S CA 0.099 58.445 58.200 0.244 0.000 1.063 228 S CB -0.545 62.766 63.200 0.185 0.000 0.831 228 S HN 0.483 nan 8.310 nan 0.000 0.499 229 A N 5.298 128.212 122.820 0.157 0.000 2.125 229 A HA 0.163 4.484 4.320 0.000 0.000 0.219 229 A C 0.688 178.305 177.584 0.054 0.000 1.156 229 A CA 0.769 52.842 52.037 0.061 0.000 0.671 229 A CB -0.435 18.564 19.000 -0.001 0.000 0.794 229 A HN 0.774 nan 8.150 nan 0.000 0.459 230 L N 0.285 121.557 121.223 0.081 0.000 2.265 230 L HA 0.594 4.935 4.340 0.000 0.000 0.289 230 L C 0.508 177.409 176.870 0.051 0.000 1.033 230 L CA -0.590 54.288 54.840 0.063 0.000 0.814 230 L CB 1.288 43.395 42.059 0.080 0.000 1.203 230 L HN 0.208 nan 8.230 nan 0.000 0.423 231 A N 0.000 122.840 122.820 0.033 0.000 2.254 231 A HA 0.000 4.320 4.320 0.000 0.000 0.244 231 A CA 0.000 52.050 52.037 0.021 0.000 0.836 231 A CB 0.000 19.008 19.000 0.014 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486