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 1a3l_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGPE LVRPGTSVKI ScKASGYTFT NYWLGWVKQR PGHGFEWIGD DATA SEQUENCE IPGGVYTTNN EKFRGKAILT ADTSSSTAYM QLTSEDSAVY FcARAGGYYG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.523 176.600 -0.128 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.017 0.000 0.812 2 V N 3.619 123.346 119.914 -0.311 0.000 2.529 2 V HA 0.141 4.235 4.120 -0.043 0.000 0.292 2 V C 0.406 176.318 176.094 -0.304 0.000 1.028 2 V CA 0.455 62.470 62.300 -0.475 0.000 1.074 2 V CB 0.307 31.322 31.823 -1.347 0.000 0.958 2 V HN 0.586 nan 8.190 nan 0.000 0.481 3 Q N 4.663 124.392 119.800 -0.119 0.000 2.389 3 Q HA 0.668 4.982 4.340 -0.043 0.000 0.277 3 Q C -1.402 174.603 176.000 0.008 0.000 1.082 3 Q CA -0.776 55.011 55.803 -0.026 0.000 0.810 3 Q CB 3.054 31.785 28.738 -0.012 0.000 1.374 3 Q HN 0.591 nan 8.270 nan 0.000 0.422 4 L N 2.476 123.720 121.223 0.035 0.000 2.372 4 L HA 0.407 4.722 4.340 -0.043 0.000 0.273 4 L C -0.753 176.131 176.870 0.024 0.000 0.989 4 L CA -0.684 54.171 54.840 0.024 0.000 0.841 4 L CB 1.456 43.525 42.059 0.017 0.000 1.225 4 L HN 0.472 nan 8.230 nan 0.000 0.414 5 E N 3.743 123.942 120.200 -0.002 0.000 2.092 5 E HA 0.325 4.649 4.350 -0.043 0.000 0.271 5 E C -0.692 175.909 176.600 0.000 0.000 0.919 5 E CA -0.374 56.028 56.400 0.003 0.000 0.760 5 E CB 1.940 31.633 29.700 -0.011 0.000 1.106 5 E HN 0.499 nan 8.360 nan 0.000 0.408 6 E N 1.253 121.467 120.200 0.023 0.000 2.319 6 E HA 0.219 4.543 4.350 -0.043 0.000 0.268 6 E C 0.107 176.731 176.600 0.041 0.000 1.050 6 E CA -0.445 55.979 56.400 0.040 0.000 0.878 6 E CB 1.141 30.873 29.700 0.053 0.000 1.066 6 E HN 0.480 nan 8.360 nan 0.000 0.406 7 S N 0.703 116.439 115.700 0.061 0.000 2.589 7 S HA 0.300 4.744 4.470 -0.043 0.000 0.265 7 S C 0.617 175.241 174.600 0.039 0.000 1.342 7 S CA -0.667 57.563 58.200 0.051 0.000 1.005 7 S CB 0.990 64.233 63.200 0.072 0.000 0.909 7 S HN 0.577 nan 8.310 nan 0.000 0.555 8 G N 0.304 109.118 108.800 0.024 0.000 2.599 8 G HA2 0.503 4.437 3.960 -0.043 0.000 0.264 8 G HA3 0.503 4.437 3.960 -0.043 0.000 0.264 8 G C -2.802 172.102 174.900 0.007 0.000 1.200 8 G CA -1.595 43.510 45.100 0.008 0.000 0.896 8 G HN 0.578 nan 8.290 nan 0.000 0.536 9 P HA 0.125 nan 4.420 nan 0.000 0.267 9 P C -0.461 176.835 177.300 -0.006 0.000 1.200 9 P CA 0.306 63.399 63.100 -0.011 0.000 0.772 9 P CB 0.657 32.335 31.700 -0.037 0.000 0.855 10 E N 1.708 121.912 120.200 0.008 0.000 2.199 10 E HA 0.426 4.750 4.350 -0.043 0.000 0.269 10 E C -1.018 175.592 176.600 0.016 0.000 0.899 10 E CA -0.849 55.559 56.400 0.012 0.000 0.772 10 E CB 2.246 31.959 29.700 0.021 0.000 1.155 10 E HN 0.221 nan 8.360 nan 0.000 0.408 11 L N 3.804 125.038 121.223 0.019 0.000 2.342 11 L HA 0.386 4.700 4.340 -0.043 0.000 0.276 11 L C -1.019 175.886 176.870 0.058 0.000 0.997 11 L CA -0.726 54.140 54.840 0.044 0.000 0.838 11 L CB 1.300 43.386 42.059 0.046 0.000 1.224 11 L HN 0.362 nan 8.230 nan 0.000 0.416 12 V N 1.925 121.880 119.914 0.068 0.000 3.078 12 V HA 0.699 4.794 4.120 -0.043 0.000 0.311 12 V C -0.225 175.909 176.094 0.065 0.000 1.138 12 V CA -1.142 61.191 62.300 0.055 0.000 1.007 12 V CB 1.944 33.788 31.823 0.034 0.000 1.045 12 V HN 0.690 nan 8.190 nan 0.000 0.432 13 R N 2.160 122.690 120.500 0.050 0.000 2.459 13 R HA 0.545 4.859 4.340 -0.043 0.000 0.281 13 R C -2.505 173.818 176.300 0.038 0.000 1.050 13 R CA -1.722 54.407 56.100 0.047 0.000 1.055 13 R CB 0.863 31.184 30.300 0.035 0.000 1.045 13 R HN 0.610 nan 8.270 nan 0.000 0.495 14 P HA -0.059 nan 4.420 nan 0.000 0.267 14 P C 0.446 177.759 177.300 0.021 0.000 1.200 14 P CA 0.640 63.760 63.100 0.032 0.000 0.772 14 P CB 0.672 32.391 31.700 0.031 0.000 0.855 15 G N 0.780 109.590 108.800 0.017 0.000 2.225 15 G HA2 -0.234 3.700 3.960 -0.043 0.000 0.254 15 G HA3 -0.234 3.700 3.960 -0.043 0.000 0.254 15 G C 0.435 175.338 174.900 0.005 0.000 0.988 15 G CA 0.594 45.700 45.100 0.010 0.000 0.625 15 G HN 0.899 nan 8.290 nan 0.000 0.527 16 T N -1.319 113.239 114.554 0.007 0.000 2.810 16 T HA 0.712 5.037 4.350 -0.043 0.000 0.277 16 T C 0.330 175.025 174.700 -0.009 0.000 0.973 16 T CA 0.462 62.562 62.100 -0.001 0.000 0.949 16 T CB 1.878 70.747 68.868 0.002 0.000 1.075 16 T HN 0.568 nan 8.240 nan 0.000 0.537 17 S N -0.562 115.126 115.700 -0.019 0.000 2.568 17 S HA 0.740 5.184 4.470 -0.043 0.000 0.302 17 S C -1.057 173.518 174.600 -0.042 0.000 1.082 17 S CA -0.771 57.408 58.200 -0.035 0.000 1.009 17 S CB 1.703 64.878 63.200 -0.043 0.000 1.069 17 S HN 0.837 nan 8.310 nan 0.000 0.500 18 V N 2.156 122.032 119.914 -0.064 0.000 2.925 18 V HA 0.655 4.750 4.120 -0.043 0.000 0.311 18 V C -1.468 174.568 176.094 -0.096 0.000 1.104 18 V CA -0.708 61.552 62.300 -0.066 0.000 0.954 18 V CB 2.020 33.810 31.823 -0.056 0.000 1.022 18 V HN 0.824 nan 8.190 nan 0.000 0.427 19 K N 6.718 127.074 120.400 -0.073 0.000 2.483 19 K HA 0.580 4.874 4.320 -0.043 0.000 0.256 19 K C -0.821 175.783 176.600 0.007 0.000 0.961 19 K CA -0.592 55.655 56.287 -0.066 0.000 0.873 19 K CB 1.303 33.752 32.500 -0.086 0.000 1.107 19 K HN 0.782 nan 8.250 nan 0.000 0.432 20 I N 0.392 120.958 120.570 -0.006 0.000 2.707 20 I HA 0.586 4.731 4.170 -0.043 0.000 0.309 20 I C -0.339 175.900 176.117 0.203 0.000 1.001 20 I CA -0.606 60.740 61.300 0.077 0.000 1.129 20 I CB 2.053 40.072 38.000 0.032 0.000 1.308 20 I HN 0.517 nan 8.210 nan 0.000 0.466 21 S N 3.520 119.359 115.700 0.233 0.000 2.599 21 S HA 0.654 5.098 4.470 -0.043 0.000 0.287 21 S C -0.961 173.741 174.600 0.169 0.000 1.105 21 S CA -0.734 57.561 58.200 0.158 0.000 0.899 21 S CB 1.680 64.874 63.200 -0.009 0.000 1.100 21 S HN 0.983 nan 8.310 nan 0.000 0.482 22 c N 2.425 121.066 118.600 0.068 0.000 2.801 22 c HA 0.617 5.162 4.570 -0.043 0.000 0.296 22 c C -0.395 173.644 174.090 -0.086 0.000 1.054 22 c CA -0.536 55.781 56.329 -0.019 0.000 1.442 22 c CB -0.847 41.570 42.510 -0.154 0.000 1.860 22 c HN 1.054 nan 8.230 nan 0.000 0.459 23 K N 3.935 124.271 120.400 -0.106 0.000 2.312 23 K HA 0.663 4.957 4.320 -0.043 0.000 0.287 23 K C 0.143 176.675 176.600 -0.114 0.000 1.062 23 K CA 0.134 56.328 56.287 -0.154 0.000 0.934 23 K CB 0.844 33.262 32.500 -0.136 0.000 1.027 23 K HN 0.814 nan 8.250 nan 0.000 0.478 24 A N 3.102 125.826 122.820 -0.161 0.000 2.312 24 A HA 0.662 4.956 4.320 -0.043 0.000 0.328 24 A C -0.811 176.669 177.584 -0.174 0.000 1.158 24 A CA -0.477 51.517 52.037 -0.073 0.000 0.821 24 A CB 0.952 19.989 19.000 0.062 0.000 1.170 24 A HN 0.846 nan 8.150 nan 0.000 0.490 25 S N -0.602 115.038 115.700 -0.099 0.000 2.625 25 S HA 0.735 5.179 4.470 -0.043 0.000 0.271 25 S C 0.386 174.947 174.600 -0.064 0.000 1.161 25 S CA 0.105 58.220 58.200 -0.141 0.000 0.820 25 S CB 1.072 64.209 63.200 -0.105 0.000 1.137 25 S HN 2.611 nan 8.310 nan 0.000 0.470 26 G N -0.173 108.579 108.800 -0.080 0.000 2.176 26 G HA2 -0.095 3.839 3.960 -0.043 0.000 0.253 26 G HA3 -0.095 3.839 3.960 -0.043 0.000 0.253 26 G C -0.279 174.657 174.900 0.059 0.000 0.979 26 G CA 1.001 46.086 45.100 -0.025 0.000 0.641 26 G HN 2.144 nan 8.290 nan 0.000 0.530 27 Y N -2.493 117.740 120.300 -0.112 0.000 2.750 27 Y HA 0.696 5.220 4.550 -0.043 0.000 0.335 27 Y C -0.108 175.806 175.900 0.024 0.000 1.252 27 Y CA -0.875 57.177 58.100 -0.080 0.000 1.064 27 Y CB 0.252 38.572 38.460 -0.233 0.000 1.321 27 Y HN 0.161 nan 8.280 nan 0.000 0.451 28 T N 3.503 118.146 114.554 0.147 0.000 2.738 28 T HA 0.076 4.400 4.350 -0.043 0.000 0.293 28 T C 0.460 175.210 174.700 0.084 0.000 0.913 28 T CA -0.026 62.123 62.100 0.081 0.000 1.103 28 T CB -0.174 68.790 68.868 0.160 0.000 0.880 28 T HN 0.612 nan 8.240 nan 0.000 0.526 29 F N 3.991 123.756 119.950 -0.308 0.000 2.171 29 F HA -0.152 4.349 4.527 -0.043 0.000 0.300 29 F C 2.482 178.271 175.800 -0.020 0.000 1.090 29 F CA 1.822 59.641 58.000 -0.302 0.000 1.293 29 F CB -0.683 38.141 39.000 -0.293 0.000 1.013 29 F HN 0.610 nan 8.300 nan 0.000 0.486 30 T N -2.313 112.199 114.554 -0.071 0.000 3.072 30 T HA -0.074 4.250 4.350 -0.043 0.000 0.266 30 T C 1.486 176.068 174.700 -0.196 0.000 1.127 30 T CA 1.095 63.065 62.100 -0.217 0.000 1.107 30 T CB -0.466 68.326 68.868 -0.126 0.000 0.910 30 T HN 0.186 nan 8.240 nan 0.000 0.513 31 N N 0.236 118.916 118.700 -0.035 0.000 2.353 31 N HA 0.188 4.902 4.740 -0.043 0.000 0.185 31 N C -0.915 174.397 175.510 -0.330 0.000 1.098 31 N CA 0.187 53.146 53.050 -0.151 0.000 0.872 31 N CB 0.111 38.532 38.487 -0.109 0.000 0.970 31 N HN 0.510 nan 8.380 nan 0.000 0.467 32 Y N -1.373 118.893 120.300 -0.056 0.000 2.462 32 Y HA 0.356 4.880 4.550 -0.042 0.000 0.346 32 Y C -0.390 175.444 175.900 -0.110 0.000 0.976 32 Y CA -1.383 56.701 58.100 -0.026 0.000 1.044 32 Y CB 0.705 39.166 38.460 0.002 0.000 1.230 32 Y HN -0.116 nan 8.280 nan 0.000 0.455 33 W N 3.550 124.888 121.300 0.063 0.000 2.170 33 W HA 0.547 5.181 4.660 -0.043 0.000 0.336 33 W C -0.812 175.711 176.519 0.007 0.000 1.283 33 W CA -0.163 57.193 57.345 0.019 0.000 1.224 33 W CB 0.403 29.868 29.460 0.008 0.000 1.132 33 W HN 0.193 nan 8.180 nan 0.000 0.571 34 L N 2.914 124.275 121.223 0.229 0.000 2.346 34 L HA 0.780 5.094 4.340 -0.043 0.000 0.276 34 L C 0.563 177.501 176.870 0.114 0.000 1.006 34 L CA -0.845 54.037 54.840 0.069 0.000 0.817 34 L CB 1.442 43.501 42.059 -0.001 0.000 1.272 34 L HN 0.533 nan 8.230 nan 0.000 0.421 35 G N 1.051 109.826 108.800 -0.041 0.000 2.453 35 G HA2 0.622 4.556 3.960 -0.043 0.000 0.323 35 G HA3 0.622 4.556 3.960 -0.043 0.000 0.323 35 G C -2.223 172.633 174.900 -0.074 0.000 1.198 35 G CA -0.358 44.805 45.100 0.105 0.000 0.959 35 G HN 0.451 nan 8.290 nan 0.000 0.482 36 W N 0.588 121.920 121.300 0.055 0.000 2.702 36 W HA 0.583 5.217 4.660 -0.044 0.000 0.331 36 W C -0.129 176.443 176.519 0.090 0.000 1.049 36 W CA -0.749 56.634 57.345 0.063 0.000 1.230 36 W CB 2.282 31.733 29.460 -0.016 0.000 1.408 36 W HN 0.472 nan 8.180 nan 0.000 0.492 37 V N 0.046 120.256 119.914 0.493 0.000 2.962 37 V HA 0.659 4.754 4.120 -0.043 0.000 0.313 37 V C -0.905 175.504 176.094 0.526 0.000 1.099 37 V CA -1.678 60.918 62.300 0.493 0.000 0.971 37 V CB 1.849 34.017 31.823 0.575 0.000 1.028 37 V HN 0.528 nan 8.190 nan 0.000 0.430 38 K N 2.201 122.828 120.400 0.379 0.000 2.182 38 K HA 0.571 4.865 4.320 -0.043 0.000 0.262 38 K C -0.897 175.770 176.600 0.113 0.000 0.957 38 K CA -0.550 55.801 56.287 0.107 0.000 0.842 38 K CB 1.764 34.318 32.500 0.089 0.000 1.099 38 K HN 0.960 nan 8.250 nan 0.000 0.438 39 Q N 4.648 124.409 119.800 -0.066 0.000 2.337 39 Q HA 0.231 4.545 4.340 -0.043 0.000 0.264 39 Q C -1.125 174.766 176.000 -0.181 0.000 1.007 39 Q CA -0.726 54.981 55.803 -0.161 0.000 0.727 39 Q CB 1.132 29.727 28.738 -0.237 0.000 1.256 39 Q HN 0.516 nan 8.270 nan 0.000 0.467 40 R N 3.592 123.987 120.500 -0.176 0.000 2.441 40 R HA 0.295 4.609 4.340 -0.043 0.000 0.284 40 R C -2.353 173.875 176.300 -0.119 0.000 1.070 40 R CA -1.775 54.168 56.100 -0.262 0.000 1.047 40 R CB 0.594 30.505 30.300 -0.650 0.000 1.016 40 R HN 0.472 nan 8.270 nan 0.000 0.477 41 P HA -0.078 nan 4.420 nan 0.000 0.255 41 P C 0.418 177.803 177.300 0.142 0.000 1.173 41 P CA 1.075 64.191 63.100 0.026 0.000 0.780 41 P CB 0.175 31.895 31.700 0.034 0.000 0.758 42 G N 1.401 110.265 108.800 0.107 0.000 2.143 42 G HA2 -0.232 3.703 3.960 -0.043 0.000 0.248 42 G HA3 -0.232 3.703 3.960 -0.043 0.000 0.248 42 G C 0.071 175.037 174.900 0.109 0.000 0.991 42 G CA -0.073 45.088 45.100 0.101 0.000 0.689 42 G HN 0.581 nan 8.290 nan 0.000 0.522 43 H N -0.791 118.235 119.070 -0.073 0.000 2.693 43 H HA 0.682 5.212 4.556 -0.043 0.000 0.348 43 H C 1.203 176.434 175.328 -0.162 0.000 1.222 43 H CA 0.446 56.446 56.048 -0.081 0.000 1.270 43 H CB 1.049 30.774 29.762 -0.061 0.000 1.798 43 H HN 0.346 nan 8.280 nan 0.000 0.592 44 G N -0.355 108.439 108.800 -0.010 0.000 2.546 44 G HA2 0.295 4.229 3.960 -0.043 0.000 0.239 44 G HA3 0.295 4.229 3.960 -0.043 0.000 0.239 44 G C -0.954 173.820 174.900 -0.211 0.000 1.476 44 G CA -0.309 44.729 45.100 -0.103 0.000 1.064 44 G HN 0.318 nan 8.290 nan 0.000 0.561 45 F N -0.474 119.549 119.950 0.121 0.000 2.450 45 F HA 0.524 5.025 4.527 -0.043 0.000 0.332 45 F C 0.502 176.422 175.800 0.199 0.000 1.093 45 F CA -0.452 57.641 58.000 0.155 0.000 1.003 45 F CB 2.220 41.299 39.000 0.132 0.000 1.151 45 F HN 0.230 nan 8.300 nan 0.000 0.474 46 E N 1.729 122.196 120.200 0.444 0.000 2.256 46 E HA 0.116 4.440 4.350 -0.043 0.000 0.268 46 E C -1.781 175.087 176.600 0.446 0.000 0.877 46 E CA -0.910 55.739 56.400 0.416 0.000 0.757 46 E CB 1.800 31.735 29.700 0.392 0.000 1.183 46 E HN 0.640 nan 8.360 nan 0.000 0.418 47 W N 5.704 127.156 121.300 0.254 0.000 2.316 47 W HA 0.297 4.931 4.660 -0.043 0.000 0.311 47 W C -0.240 176.346 176.519 0.111 0.000 1.217 47 W CA -0.080 57.379 57.345 0.190 0.000 1.199 47 W CB 0.446 29.999 29.460 0.156 0.000 1.202 47 W HN 0.622 nan 8.180 nan 0.000 0.528 48 I N 4.208 124.316 120.570 -0.770 0.000 2.947 48 I HA 0.441 4.585 4.170 -0.043 0.000 0.263 48 I C 1.281 176.625 176.117 -1.289 0.000 1.130 48 I CA 0.534 61.235 61.300 -1.000 0.000 1.448 48 I CB -0.133 37.420 38.000 -0.745 0.000 1.222 48 I HN 0.543 nan 8.210 nan 0.000 0.453 49 G N -0.147 107.871 108.800 -1.303 0.000 2.368 49 G HA2 0.337 4.272 3.960 -0.043 0.000 0.293 49 G HA3 0.337 4.272 3.960 -0.043 0.000 0.293 49 G C -2.354 172.566 174.900 0.034 0.000 1.467 49 G CA -0.574 44.041 45.100 -0.810 0.000 0.804 49 G HN -0.128 nan 8.290 nan 0.000 0.535 50 D N -0.459 120.169 120.400 0.379 0.000 2.342 50 D HA 0.793 5.407 4.640 -0.043 0.000 0.243 50 D C 0.161 176.797 176.300 0.560 0.000 1.019 50 D CA -0.254 54.061 54.000 0.525 0.000 0.864 50 D CB 2.544 43.628 40.800 0.473 0.000 1.315 50 D HN 0.498 nan 8.370 nan 0.000 0.468 51 I N 0.463 121.367 120.570 0.557 0.000 3.722 51 I HA 0.503 4.647 4.170 -0.043 0.000 0.285 51 I C -2.298 173.821 176.117 0.005 0.000 1.140 51 I CA -2.202 59.291 61.300 0.321 0.000 1.178 51 I CB 2.847 40.973 38.000 0.211 0.000 1.359 51 I HN 0.186 nan 8.210 nan 0.000 0.456 52 P HA 0.248 nan 4.420 nan 0.000 0.474 52 P C 0.570 177.612 177.300 -0.429 0.000 1.161 52 P CA 0.210 63.000 63.100 -0.516 0.000 1.921 52 P CB 0.959 32.101 31.700 -0.931 0.000 1.367 53 G N 0.175 108.700 108.800 -0.459 0.000 2.598 53 G HA2 -0.012 3.923 3.960 -0.043 0.000 0.215 53 G HA3 -0.012 3.923 3.960 -0.043 0.000 0.215 53 G C 1.258 175.874 174.900 -0.473 0.000 1.131 53 G CA 0.972 45.853 45.100 -0.365 0.000 0.785 53 G HN 0.332 nan 8.290 nan 0.000 0.539 54 G N 0.192 108.523 108.800 -0.782 0.000 2.624 54 G HA2 0.135 4.070 3.960 -0.043 0.000 0.216 54 G HA3 0.135 4.070 3.960 -0.043 0.000 0.216 54 G C 0.378 174.883 174.900 -0.658 0.000 1.274 54 G CA 0.418 44.708 45.100 -1.350 0.000 0.856 54 G HN 0.213 nan 8.290 nan 0.000 0.555 55 V N 1.588 121.247 119.914 -0.425 0.000 2.488 55 V HA 0.403 4.497 4.120 -0.043 0.000 0.277 55 V C -0.885 175.024 176.094 -0.308 0.000 1.046 55 V CA -0.532 61.519 62.300 -0.416 0.000 0.986 55 V CB 0.264 31.991 31.823 -0.159 0.000 0.989 55 V HN 0.264 nan 8.190 nan 0.000 0.475 56 Y N 2.278 122.511 120.300 -0.113 0.000 2.509 56 Y HA 0.753 5.277 4.550 -0.043 0.000 0.341 56 Y C 0.523 176.495 175.900 0.119 0.000 1.038 56 Y CA -1.399 56.706 58.100 0.009 0.000 1.089 56 Y CB 2.030 40.519 38.460 0.048 0.000 1.241 56 Y HN 0.688 nan 8.280 nan 0.000 0.468 57 T N -1.942 112.850 114.554 0.397 0.000 2.903 57 T HA 0.725 5.050 4.350 -0.043 0.000 0.299 57 T C -0.719 174.210 174.700 0.381 0.000 1.093 57 T CA -0.875 61.463 62.100 0.395 0.000 1.002 57 T CB 1.699 70.706 68.868 0.231 0.000 1.127 57 T HN 0.759 nan 8.240 nan 0.000 0.488 58 T N 0.307 115.091 114.554 0.385 0.000 2.848 58 T HA 0.735 5.059 4.350 -0.043 0.000 0.285 58 T C -0.945 173.955 174.700 0.334 0.000 0.995 58 T CA -0.811 61.486 62.100 0.329 0.000 0.970 58 T CB 0.886 69.922 68.868 0.280 0.000 0.976 58 T HN 0.750 nan 8.240 nan 0.000 0.441 59 N N 1.969 120.824 118.700 0.259 0.000 2.321 59 N HA 0.453 5.167 4.740 -0.043 0.000 0.290 59 N C -1.261 174.317 175.510 0.113 0.000 1.212 59 N CA -1.021 52.044 53.050 0.026 0.000 0.767 59 N CB 1.320 39.822 38.487 0.025 0.000 1.494 59 N HN 0.654 nan 8.380 nan 0.000 0.479 60 N N 1.335 119.967 118.700 -0.114 0.000 2.415 60 N HA 0.054 4.769 4.740 -0.043 0.000 0.246 60 N C 0.122 175.779 175.510 0.244 0.000 1.078 60 N CA 0.104 53.281 53.050 0.212 0.000 0.942 60 N CB 0.571 39.211 38.487 0.256 0.000 1.140 60 N HN 0.465 nan 8.380 nan 0.000 0.501 61 E N 2.549 122.875 120.200 0.210 0.000 2.333 61 E HA -0.199 4.125 4.350 -0.043 0.000 0.198 61 E C 1.170 177.837 176.600 0.112 0.000 1.007 61 E CA 0.584 57.071 56.400 0.145 0.000 0.845 61 E CB 0.149 29.919 29.700 0.116 0.000 0.766 61 E HN 0.662 nan 8.360 nan 0.000 0.507 62 K N -0.141 120.333 120.400 0.122 0.000 2.281 62 K HA -0.111 4.183 4.320 -0.043 0.000 0.203 62 K C 0.834 177.308 176.600 -0.209 0.000 1.046 62 K CA 0.860 57.119 56.287 -0.046 0.000 0.938 62 K CB -0.056 32.389 32.500 -0.093 0.000 0.737 62 K HN 0.016 nan 8.250 nan 0.000 0.458 63 F N 1.292 121.254 119.950 0.020 0.000 2.641 63 F HA 0.187 4.688 4.527 -0.043 0.000 0.302 63 F C 0.390 176.182 175.800 -0.013 0.000 1.098 63 F CA -0.649 57.349 58.000 -0.003 0.000 1.318 63 F CB 0.227 39.207 39.000 -0.033 0.000 1.035 63 F HN -0.084 nan 8.300 nan 0.000 0.551 64 R N 0.671 121.243 120.500 0.119 0.000 2.484 64 R HA 0.323 4.638 4.340 -0.043 0.000 0.293 64 R C 1.067 177.398 176.300 0.051 0.000 1.023 64 R CA 1.140 57.286 56.100 0.077 0.000 1.037 64 R CB 0.074 30.409 30.300 0.059 0.000 0.951 64 R HN 0.464 nan 8.270 nan 0.000 0.418 65 G N 3.360 112.186 108.800 0.043 0.000 2.195 65 G HA2 -0.334 3.600 3.960 -0.043 0.000 0.246 65 G HA3 -0.334 3.600 3.960 -0.043 0.000 0.246 65 G C 0.670 175.587 174.900 0.029 0.000 0.984 65 G CA 0.537 45.652 45.100 0.025 0.000 0.633 65 G HN 0.661 nan 8.290 nan 0.000 0.525 66 K N 0.545 120.982 120.400 0.062 0.000 2.306 66 K HA 0.729 5.024 4.320 -0.043 0.000 0.200 66 K C 1.006 177.636 176.600 0.050 0.000 1.083 66 K CA 1.649 57.984 56.287 0.079 0.000 0.959 66 K CB 0.271 32.867 32.500 0.159 0.000 0.994 66 K HN 1.143 nan 8.250 nan 0.000 0.492 67 A N 0.796 123.646 122.820 0.050 0.000 2.386 67 A HA 0.707 5.001 4.320 -0.043 0.000 0.311 67 A C -1.449 176.071 177.584 -0.106 0.000 1.068 67 A CA -0.693 51.296 52.037 -0.080 0.000 0.743 67 A CB 0.812 19.714 19.000 -0.164 0.000 1.258 67 A HN 0.320 nan 8.150 nan 0.000 0.429 68 I N 1.944 122.421 120.570 -0.155 0.000 2.569 68 I HA 0.578 4.722 4.170 -0.043 0.000 0.290 68 I C -1.635 174.379 176.117 -0.172 0.000 1.088 68 I CA -0.811 60.414 61.300 -0.125 0.000 1.047 68 I CB 1.420 39.375 38.000 -0.075 0.000 1.237 68 I HN 0.596 nan 8.210 nan 0.000 0.421 69 L N 6.902 128.048 121.223 -0.128 0.000 2.309 69 L HA 0.697 5.011 4.340 -0.043 0.000 0.282 69 L C -0.216 176.659 176.870 0.008 0.000 1.036 69 L CA -0.428 54.348 54.840 -0.107 0.000 0.806 69 L CB 1.794 43.822 42.059 -0.051 0.000 1.220 69 L HN 0.710 nan 8.230 nan 0.000 0.429 70 T N -0.288 114.309 114.554 0.073 0.000 2.864 70 T HA 0.879 5.204 4.350 -0.043 0.000 0.299 70 T C -0.874 173.967 174.700 0.235 0.000 1.166 70 T CA -0.818 61.357 62.100 0.125 0.000 1.007 70 T CB 2.406 71.332 68.868 0.096 0.000 1.219 70 T HN 0.737 nan 8.240 nan 0.000 0.506 71 A N 0.647 123.597 122.820 0.216 0.000 2.539 71 A HA 0.742 5.037 4.320 -0.043 0.000 0.296 71 A C -1.752 176.001 177.584 0.281 0.000 1.073 71 A CA -0.709 51.504 52.037 0.293 0.000 0.700 71 A CB 1.964 21.100 19.000 0.227 0.000 1.296 71 A HN 0.861 nan 8.150 nan 0.000 0.405 72 D N 1.152 121.742 120.400 0.316 0.000 2.453 72 D HA 0.441 5.055 4.640 -0.043 0.000 0.238 72 D C 0.982 177.379 176.300 0.161 0.000 1.088 72 D CA 0.044 54.170 54.000 0.210 0.000 0.854 72 D CB 1.323 42.253 40.800 0.218 0.000 1.076 72 D HN 0.331 nan 8.370 nan 0.000 0.533 73 T N 1.109 115.775 114.554 0.187 0.000 2.788 73 T HA -0.167 4.157 4.350 -0.043 0.000 0.268 73 T C 1.940 176.648 174.700 0.012 0.000 1.044 73 T CA 1.741 63.952 62.100 0.185 0.000 1.139 73 T CB -0.109 68.834 68.868 0.124 0.000 0.867 73 T HN 0.542 nan 8.240 nan 0.000 0.454 74 S N 1.960 117.657 115.700 -0.004 0.000 2.399 74 S HA -0.099 4.345 4.470 -0.043 0.000 0.231 74 S C 1.906 176.449 174.600 -0.095 0.000 1.022 74 S CA 1.405 59.581 58.200 -0.039 0.000 0.983 74 S CB -0.402 62.787 63.200 -0.018 0.000 0.803 74 S HN 0.566 nan 8.310 nan 0.000 0.480 75 S N -0.780 114.839 115.700 -0.135 0.000 2.650 75 S HA 0.441 4.885 4.470 -0.043 0.000 0.240 75 S C 0.354 174.719 174.600 -0.391 0.000 1.007 75 S CA 0.112 58.197 58.200 -0.192 0.000 0.984 75 S CB -0.114 63.020 63.200 -0.109 0.000 0.910 75 S HN 0.417 nan 8.310 nan 0.000 0.509 76 S N 1.129 116.428 115.700 -0.668 0.000 3.631 76 S HA -0.124 4.320 4.470 -0.043 0.000 0.366 76 S C -0.103 173.747 174.600 -1.250 0.000 0.993 76 S CA 1.024 58.308 58.200 -1.526 0.000 1.167 76 S CB -1.974 60.639 63.200 -0.978 0.000 0.909 76 S HN 0.797 nan 8.310 nan 0.000 0.478 77 T N 1.484 115.568 114.554 -0.785 0.000 2.848 77 T HA 0.693 5.018 4.350 -0.043 0.000 0.285 77 T C 0.027 174.606 174.700 -0.201 0.000 0.995 77 T CA 0.065 61.897 62.100 -0.446 0.000 0.970 77 T CB 1.828 70.413 68.868 -0.472 0.000 0.976 77 T HN 0.536 nan 8.240 nan 0.000 0.441 78 A N 3.112 125.909 122.820 -0.038 0.000 2.312 78 A HA 0.829 5.123 4.320 -0.043 0.000 0.326 78 A C -1.393 176.209 177.584 0.029 0.000 1.172 78 A CA -0.541 51.605 52.037 0.182 0.000 0.821 78 A CB 0.461 19.712 19.000 0.418 0.000 1.166 78 A HN 0.807 nan 8.150 nan 0.000 0.493 79 Y N 0.179 120.637 120.300 0.264 0.000 2.524 79 Y HA 0.661 5.185 4.550 -0.044 0.000 0.344 79 Y C 0.050 175.780 175.900 -0.283 0.000 1.012 79 Y CA -0.703 57.433 58.100 0.061 0.000 1.068 79 Y CB 2.337 40.794 38.460 -0.005 0.000 1.249 79 Y HN 0.697 nan 8.280 nan 0.000 0.468 80 M N 2.838 122.170 119.600 -0.447 0.000 2.197 80 M HA 0.400 4.854 4.480 -0.043 0.000 0.301 80 M C -1.573 174.485 176.300 -0.404 0.000 0.987 80 M CA -0.396 54.467 55.300 -0.729 0.000 0.921 80 M CB 1.653 33.367 32.600 -1.478 0.000 1.569 80 M HN 0.830 nan 8.290 nan 0.000 0.431 81 Q N 4.029 123.652 119.800 -0.294 0.000 2.226 81 Q HA 0.862 5.176 4.340 -0.043 0.000 0.256 81 Q C -1.877 173.999 176.000 -0.205 0.000 0.962 81 Q CA -0.690 54.990 55.803 -0.205 0.000 0.887 81 Q CB 1.763 30.413 28.738 -0.145 0.000 1.282 81 Q HN 0.855 nan 8.270 nan 0.000 0.449 82 L N 1.201 122.433 121.223 0.015 0.000 2.643 82 L HA 0.426 4.741 4.340 -0.043 0.000 0.256 82 L C -0.959 175.932 176.870 0.036 0.000 0.931 82 L CA -0.661 54.197 54.840 0.030 0.000 0.895 82 L CB 2.514 44.591 42.059 0.028 0.000 1.430 82 L HN 0.857 nan 8.230 nan 0.000 0.419 83 T N -3.419 111.164 114.554 0.048 0.000 2.887 83 T HA 0.335 4.659 4.350 -0.043 0.000 0.292 83 T C 0.854 175.590 174.700 0.060 0.000 1.087 83 T CA -0.008 62.120 62.100 0.046 0.000 1.009 83 T CB 1.687 70.575 68.868 0.034 0.000 1.203 83 T HN 0.598 nan 8.240 nan 0.000 0.518 84 S N 0.153 115.886 115.700 0.055 0.000 2.440 84 S HA -0.130 4.314 4.470 -0.043 0.000 0.238 84 S C 1.446 176.076 174.600 0.051 0.000 1.010 84 S CA 0.738 58.975 58.200 0.062 0.000 0.972 84 S CB -0.626 62.609 63.200 0.058 0.000 0.774 84 S HN 0.737 nan 8.310 nan 0.000 0.501 85 E N 2.047 122.273 120.200 0.043 0.000 2.204 85 E HA -0.103 4.221 4.350 -0.043 0.000 0.195 85 E C 1.067 177.705 176.600 0.064 0.000 0.990 85 E CA 0.986 57.406 56.400 0.032 0.000 0.821 85 E CB -0.456 29.261 29.700 0.027 0.000 0.750 85 E HN 0.648 nan 8.360 nan 0.000 0.477 86 D N 0.678 121.144 120.400 0.110 0.000 2.355 86 D HA 0.004 4.618 4.640 -0.043 0.000 0.218 86 D C 0.057 176.491 176.300 0.222 0.000 1.004 86 D CA 0.210 54.335 54.000 0.208 0.000 0.880 86 D CB 0.084 40.993 40.800 0.183 0.000 0.911 86 D HN -0.119 nan 8.370 nan 0.000 0.528 87 S N 0.759 116.531 115.700 0.120 0.000 2.466 87 S HA 0.422 4.866 4.470 -0.043 0.000 0.286 87 S C 0.243 174.850 174.600 0.013 0.000 1.221 87 S CA -0.282 57.975 58.200 0.096 0.000 1.091 87 S CB 0.630 63.876 63.200 0.077 0.000 0.956 87 S HN 0.323 nan 8.310 nan 0.000 0.501 88 A N 3.479 126.296 122.820 -0.004 0.000 2.564 88 A HA 0.680 4.974 4.320 -0.043 0.000 0.291 88 A C -1.223 176.226 177.584 -0.224 0.000 1.102 88 A CA -0.712 51.191 52.037 -0.223 0.000 0.660 88 A CB 0.812 19.476 19.000 -0.561 0.000 1.283 88 A HN 0.478 nan 8.150 nan 0.000 0.430 89 V N 0.956 120.704 119.914 -0.277 0.000 2.407 89 V HA 0.448 4.543 4.120 -0.043 0.000 0.278 89 V C -1.190 174.684 176.094 -0.366 0.000 1.037 89 V CA -0.083 62.065 62.300 -0.252 0.000 0.900 89 V CB 0.598 32.271 31.823 -0.249 0.000 0.983 89 V HN 0.651 nan 8.190 nan 0.000 0.459 90 Y N 4.335 124.584 120.300 -0.086 0.000 2.341 90 Y HA 0.648 5.172 4.550 -0.044 0.000 0.337 90 Y C -0.272 175.632 175.900 0.007 0.000 1.014 90 Y CA -0.563 57.599 58.100 0.103 0.000 1.111 90 Y CB 1.387 39.964 38.460 0.195 0.000 1.194 90 Y HN 0.489 nan 8.280 nan 0.000 0.462 91 F N 2.202 122.419 119.950 0.445 0.000 2.508 91 F HA 0.597 5.099 4.527 -0.042 0.000 0.325 91 F C 0.038 175.882 175.800 0.072 0.000 1.090 91 F CA -1.143 57.053 58.000 0.326 0.000 0.945 91 F CB 1.239 40.539 39.000 0.501 0.000 1.156 91 F HN 0.548 nan 8.300 nan 0.000 0.463 92 c N 1.215 119.766 118.600 -0.083 0.000 2.397 92 c HA 1.008 5.552 4.570 -0.043 0.000 0.343 92 c C -0.299 173.524 174.090 -0.445 0.000 1.188 92 c CA -0.733 55.218 56.329 -0.630 0.000 1.992 92 c CB 0.478 42.299 42.510 -1.149 0.000 2.358 92 c HN 1.091 nan 8.230 nan 0.000 0.518 93 A N 2.285 124.718 122.820 -0.644 0.000 2.549 93 A HA 0.797 5.091 4.320 -0.043 0.000 0.297 93 A C -0.777 176.492 177.584 -0.525 0.000 1.061 93 A CA -0.612 50.896 52.037 -0.882 0.000 0.690 93 A CB 1.134 19.046 19.000 -1.814 0.000 1.287 93 A HN 1.047 nan 8.150 nan 0.000 0.402 94 R N 1.638 121.884 120.500 -0.423 0.000 2.297 94 R HA 0.584 4.898 4.340 -0.043 0.000 0.308 94 R C 0.021 176.210 176.300 -0.185 0.000 1.029 94 R CA -0.068 55.888 56.100 -0.239 0.000 0.929 94 R CB 1.023 31.148 30.300 -0.291 0.000 1.046 94 R HN 0.984 nan 8.270 nan 0.000 0.461 95 A N 3.342 126.138 122.820 -0.039 0.000 2.395 95 A HA 0.218 4.512 4.320 -0.043 0.000 0.286 95 A C 1.195 178.860 177.584 0.134 0.000 1.193 95 A CA 0.007 52.058 52.037 0.024 0.000 0.852 95 A CB 0.607 19.647 19.000 0.067 0.000 1.118 95 A HN 1.036 nan 8.150 nan 0.000 0.524 96 G N 1.821 110.671 108.800 0.083 0.000 2.535 96 G HA2 0.365 4.299 3.960 -0.043 0.000 0.218 96 G HA3 0.365 4.299 3.960 -0.043 0.000 0.218 96 G C 0.802 175.861 174.900 0.264 0.000 1.122 96 G CA 1.137 46.328 45.100 0.152 0.000 0.769 96 G HN 1.652 nan 8.290 nan 0.000 0.549 97 G N -1.630 107.280 108.800 0.183 0.000 2.452 97 G HA2 0.220 4.154 3.960 -0.043 0.000 0.224 97 G HA3 0.220 4.154 3.960 -0.043 0.000 0.224 97 G C -1.387 173.582 174.900 0.114 0.000 1.208 97 G CA -0.628 44.560 45.100 0.147 0.000 0.946 97 G HN 0.049 nan 8.290 nan 0.000 0.481 98 Y N 1.789 122.085 120.300 -0.007 0.000 2.644 98 Y HA 0.452 4.977 4.550 -0.043 0.000 0.354 98 Y C -0.009 175.925 175.900 0.057 0.000 1.166 98 Y CA -0.451 57.630 58.100 -0.032 0.000 1.591 98 Y CB -1.583 36.901 38.460 0.040 0.000 1.346 98 Y HN 0.502 nan 8.280 nan 0.000 0.497 99 Y N 0.830 120.938 120.300 -0.321 0.000 2.734 99 Y HA -0.161 4.363 4.550 -0.043 0.000 0.086 99 Y C 0.827 176.618 175.900 -0.182 0.000 1.850 99 Y CA 0.679 58.574 58.100 -0.342 0.000 1.222 99 Y CB -0.818 37.309 38.460 -0.555 0.000 1.866 99 Y HN 0.795 nan 8.280 nan 0.000 0.293 100 G N 2.404 111.199 108.800 -0.008 0.000 2.415 100 G HA2 0.458 4.392 3.960 -0.043 0.000 0.317 100 G HA3 0.458 4.392 3.960 -0.043 0.000 0.317 100 G C 0.415 175.292 174.900 -0.038 0.000 1.152 100 G CA -0.158 44.861 45.100 -0.134 0.000 0.956 100 G HN 0.565 nan 8.290 nan 0.000 0.458 101 D N 0.813 121.139 120.400 -0.124 0.000 2.346 101 D HA 0.031 4.646 4.640 -0.043 0.000 0.206 101 D C -0.245 175.762 176.300 -0.488 0.000 1.001 101 D CA 0.474 54.343 54.000 -0.217 0.000 0.871 101 D CB 0.103 40.785 40.800 -0.197 0.000 0.943 101 D HN 0.375 nan 8.370 nan 0.000 0.518 102 Y N -1.314 118.912 120.300 -0.125 0.000 2.457 102 Y HA 0.476 4.999 4.550 -0.044 0.000 0.343 102 Y C -1.064 174.720 175.900 -0.193 0.000 0.994 102 Y CA -1.203 56.851 58.100 -0.076 0.000 1.031 102 Y CB 1.606 39.977 38.460 -0.148 0.000 1.246 102 Y HN -0.240 nan 8.280 nan 0.000 0.449 103 W N 0.957 122.297 121.300 0.068 0.000 2.819 103 W HA 0.676 5.310 4.660 -0.044 0.000 0.337 103 W C 0.305 176.876 176.519 0.086 0.000 1.077 103 W CA -1.078 56.288 57.345 0.036 0.000 1.226 103 W CB 1.791 31.236 29.460 -0.025 0.000 1.419 103 W HN 0.718 nan 8.180 nan 0.000 0.502 104 G N 1.556 110.540 108.800 0.306 0.000 2.634 104 G HA2 0.204 4.138 3.960 -0.043 0.000 0.255 104 G HA3 0.204 4.138 3.960 -0.043 0.000 0.255 104 G C 0.628 175.752 174.900 0.373 0.000 1.205 104 G CA -0.361 44.885 45.100 0.244 0.000 0.884 104 G HN 0.535 nan 8.290 nan 0.000 0.549 105 Q N -0.009 119.934 119.800 0.239 0.000 2.444 105 Q HA 0.250 4.564 4.340 -0.043 0.000 0.206 105 Q C 0.794 176.885 176.000 0.151 0.000 0.948 105 Q CA 0.821 56.763 55.803 0.232 0.000 0.946 105 Q CB -0.298 28.517 28.738 0.127 0.000 1.027 105 Q HN 1.803 nan 8.270 nan 0.000 0.513 106 G N 0.433 109.233 108.800 0.000 0.000 2.705 106 G HA2 -0.155 3.779 3.960 -0.043 0.000 0.686 106 G HA3 -0.155 3.779 3.960 -0.043 0.000 0.686 106 G C -0.944 173.830 174.900 -0.211 0.000 1.285 106 G CA -0.247 44.559 45.100 -0.490 0.000 0.800 106 G HN 0.200 nan 8.290 nan 0.000 0.611 107 T N 1.124 115.595 114.554 -0.138 0.000 2.786 107 T HA 0.599 4.924 4.350 -0.043 0.000 0.283 107 T C 0.373 175.087 174.700 0.022 0.000 0.992 107 T CA 0.273 62.375 62.100 0.003 0.000 0.954 107 T CB 1.577 70.510 68.868 0.109 0.000 0.934 107 T HN 1.115 nan 8.240 nan 0.000 0.440 108 S N 3.167 118.866 115.700 -0.001 0.000 2.439 108 S HA 0.456 4.900 4.470 -0.043 0.000 0.282 108 S C -0.145 174.493 174.600 0.063 0.000 1.170 108 S CA -0.599 57.608 58.200 0.013 0.000 1.054 108 S CB -0.032 63.151 63.200 -0.028 0.000 0.956 108 S HN 0.481 nan 8.310 nan 0.000 0.490 109 V N 5.687 125.682 119.914 0.136 0.000 2.398 109 V HA 0.464 4.558 4.120 -0.043 0.000 0.286 109 V C 0.134 176.294 176.094 0.110 0.000 1.026 109 V CA -0.585 61.798 62.300 0.139 0.000 0.868 109 V CB 1.764 33.715 31.823 0.215 0.000 0.982 109 V HN 0.882 nan 8.190 nan 0.000 0.443 110 T N 4.373 118.972 114.554 0.076 0.000 2.815 110 T HA 0.426 4.750 4.350 -0.043 0.000 0.289 110 T C -0.354 174.412 174.700 0.109 0.000 1.000 110 T CA -0.324 61.825 62.100 0.081 0.000 0.958 110 T CB 1.417 70.302 68.868 0.029 0.000 0.944 110 T HN 0.326 nan 8.240 nan 0.000 0.442 111 V N 3.538 123.526 119.914 0.123 0.000 2.304 111 V HA 0.645 4.740 4.120 -0.043 0.000 0.269 111 V C 0.203 176.379 176.094 0.137 0.000 1.036 111 V CA -0.256 62.112 62.300 0.113 0.000 0.840 111 V CB 0.772 32.651 31.823 0.093 0.000 1.036 111 V HN 0.880 nan 8.190 nan 0.000 0.466 112 S N 2.348 118.140 115.700 0.152 0.000 2.533 112 S HA 0.400 4.845 4.470 -0.043 0.000 0.271 112 S C 0.800 175.461 174.600 0.103 0.000 1.143 112 S CA -0.327 57.971 58.200 0.162 0.000 0.891 112 S CB 2.300 65.712 63.200 0.354 0.000 1.105 112 S HN 0.675 nan 8.310 nan 0.000 0.468 113 S N 1.686 117.409 115.700 0.039 0.000 2.501 113 S HA 0.256 4.700 4.470 -0.043 0.000 0.220 113 S C 0.978 175.568 174.600 -0.017 0.000 0.997 113 S CA 0.254 58.463 58.200 0.014 0.000 0.919 113 S CB -0.168 63.028 63.200 -0.007 0.000 0.778 113 S HN 0.973 nan 8.310 nan 0.000 0.523 114 A N 2.890 125.656 122.820 -0.091 0.000 2.555 114 A HA 0.283 4.578 4.320 -0.043 0.000 0.233 114 A C 0.384 177.921 177.584 -0.079 0.000 1.060 114 A CA 0.082 51.968 52.037 -0.252 0.000 0.759 114 A CB 0.197 18.733 19.000 -0.773 0.000 0.995 114 A HN 0.129 nan 8.150 nan 0.000 0.506 115 K N 1.465 121.823 120.400 -0.072 0.000 2.098 115 K HA 0.407 4.701 4.320 -0.043 0.000 0.258 115 K C 0.057 176.805 176.600 0.246 0.000 0.973 115 K CA -0.409 55.931 56.287 0.087 0.000 0.898 115 K CB 0.377 32.906 32.500 0.049 0.000 1.057 115 K HN 0.633 nan 8.250 nan 0.000 0.447 116 T N 1.986 116.709 114.554 0.282 0.000 2.902 116 T HA 0.161 4.485 4.350 -0.043 0.000 0.301 116 T C -0.148 174.721 174.700 0.281 0.000 1.012 116 T CA 0.303 62.604 62.100 0.335 0.000 1.151 116 T CB 0.061 69.051 68.868 0.204 0.000 0.946 116 T HN 0.380 nan 8.240 nan 0.000 0.542 117 T N 6.035 120.804 114.554 0.357 0.000 2.937 117 T HA 0.458 4.782 4.350 -0.043 0.000 0.297 117 T C -2.668 172.190 174.700 0.265 0.000 0.991 117 T CA -1.292 60.962 62.100 0.256 0.000 0.990 117 T CB 1.903 70.891 68.868 0.200 0.000 0.991 117 T HN 0.285 nan 8.240 nan 0.000 0.440 118 P HA 0.365 nan 4.420 nan 0.000 0.274 118 P C -2.689 174.632 177.300 0.034 0.000 1.237 118 P CA -1.834 61.351 63.100 0.141 0.000 0.793 118 P CB -0.245 31.526 31.700 0.119 0.000 0.977 119 P HA 0.167 nan 4.420 nan 0.000 0.279 119 P C -0.648 176.598 177.300 -0.090 0.000 1.252 119 P CA -0.239 62.834 63.100 -0.046 0.000 0.811 119 P CB 0.662 32.249 31.700 -0.188 0.000 1.035 120 S N 0.428 116.052 115.700 -0.127 0.000 2.480 120 S HA 0.372 4.817 4.470 -0.043 0.000 0.286 120 S C -0.060 174.222 174.600 -0.529 0.000 1.180 120 S CA -0.551 57.443 58.200 -0.344 0.000 1.075 120 S CB 0.536 63.523 63.200 -0.355 0.000 0.996 120 S HN 0.192 nan 8.310 nan 0.000 0.487 121 V N 4.735 124.323 119.914 -0.543 0.000 2.378 121 V HA 0.434 4.528 4.120 -0.043 0.000 0.288 121 V C -1.336 174.515 176.094 -0.404 0.000 1.016 121 V CA -0.689 61.373 62.300 -0.395 0.000 0.840 121 V CB 0.370 32.062 31.823 -0.218 0.000 0.994 121 V HN 0.775 nan 8.190 nan 0.000 0.431 122 Y N 5.905 126.221 120.300 0.027 0.000 2.393 122 Y HA 0.580 5.116 4.550 -0.023 0.000 0.341 122 Y C -2.186 173.745 175.900 0.052 0.000 0.988 122 Y CA -3.251 54.872 58.100 0.038 0.000 1.078 122 Y CB 1.843 40.329 38.460 0.043 0.000 1.203 122 Y HN 0.410 nan 8.280 nan 0.000 0.453 123 P HA 0.196 nan 4.420 nan 0.000 0.275 123 P C -0.926 176.476 177.300 0.170 0.000 1.227 123 P CA -0.043 63.163 63.100 0.177 0.000 0.781 123 P CB 1.318 33.115 31.700 0.163 0.000 0.906 124 L N 2.407 123.728 121.223 0.163 0.000 2.324 124 L HA 0.607 4.921 4.340 -0.043 0.000 0.274 124 L C 0.297 177.210 176.870 0.071 0.000 1.012 124 L CA -0.626 54.284 54.840 0.116 0.000 0.859 124 L CB 1.271 43.401 42.059 0.119 0.000 1.224 124 L HN 0.382 nan 8.230 nan 0.000 0.429 125 A N 4.245 127.108 122.820 0.071 0.000 2.350 125 A HA 0.894 5.188 4.320 -0.043 0.000 0.324 125 A C -2.474 175.138 177.584 0.047 0.000 1.118 125 A CA -1.458 50.612 52.037 0.054 0.000 0.783 125 A CB 0.809 19.918 19.000 0.182 0.000 1.236 125 A HN 0.444 nan 8.150 nan 0.000 0.457 126 P HA 0.229 nan 4.420 nan 0.000 0.264 126 P C 0.830 178.171 177.300 0.069 0.000 1.193 126 P CA 0.554 63.673 63.100 0.032 0.000 0.763 126 P CB 0.943 32.661 31.700 0.029 0.000 0.810 127 G N 1.540 110.369 108.800 0.047 0.000 2.908 127 G HA2 0.123 4.057 3.960 -0.043 0.000 0.188 127 G HA3 0.123 4.057 3.960 -0.043 0.000 0.188 127 G C -0.202 174.724 174.900 0.043 0.000 1.903 127 G CA 0.087 45.215 45.100 0.046 0.000 0.883 127 G HN 0.591 nan 8.290 nan 0.000 0.515 128 S N -0.648 115.070 115.700 0.030 0.000 2.528 128 S HA 0.603 5.047 4.470 -0.043 0.000 0.303 128 S C -0.184 174.429 174.600 0.022 0.000 1.123 128 S CA 0.499 58.714 58.200 0.026 0.000 1.138 128 S CB 0.698 63.910 63.200 0.020 0.000 0.984 128 S HN 1.879 nan 8.310 nan 0.000 0.474 129 A N 2.559 125.394 122.820 0.026 0.000 1.944 129 A HA 0.521 4.815 4.320 -0.043 0.000 0.232 129 A C 0.572 178.171 177.584 0.025 0.000 2.873 129 A CA -0.299 51.750 52.037 0.020 0.000 2.077 129 A CB -1.556 17.452 19.000 0.014 0.000 0.244 129 A HN 2.246 nan 8.150 nan 0.000 0.914 134 T N 1.333 115.892 114.554 0.008 0.000 1.917 134 T HA -0.301 4.023 4.350 -0.043 0.000 0.425 134 T C 0.429 175.142 174.700 0.020 0.000 0.826 134 T CA 1.739 63.845 62.100 0.009 0.000 1.258 134 T CB -0.458 68.410 68.868 -0.000 0.000 1.055 134 T HN 0.915 nan 8.240 nan 0.000 0.495 135 N N -1.408 117.304 118.700 0.020 0.000 2.690 135 N HA 0.159 4.873 4.740 -0.043 0.000 0.262 135 N C 1.734 177.260 175.510 0.028 0.000 0.936 135 N CA 0.461 53.529 53.050 0.029 0.000 0.990 135 N CB -0.499 38.003 38.487 0.025 0.000 1.677 135 N HN 0.573 nan 8.380 nan 0.000 0.826 136 S N 0.015 115.725 115.700 0.018 0.000 2.359 136 S HA 0.044 4.488 4.470 -0.043 0.000 0.224 136 S C 0.577 175.183 174.600 0.011 0.000 1.035 136 S CA 0.855 59.064 58.200 0.014 0.000 1.018 136 S CB -0.144 63.061 63.200 0.008 0.000 0.876 136 S HN 0.154 nan 8.310 nan 0.000 0.448 137 M N 1.043 120.644 119.600 0.002 0.000 2.644 137 M HA 0.621 5.075 4.480 -0.043 0.000 0.316 137 M C -0.745 175.542 176.300 -0.021 0.000 1.200 137 M CA -0.723 54.570 55.300 -0.013 0.000 0.944 137 M CB 1.402 33.987 32.600 -0.026 0.000 1.691 137 M HN 0.083 nan 8.290 nan 0.000 0.471 138 V N 0.868 120.751 119.914 -0.052 0.000 2.709 138 V HA 0.598 4.692 4.120 -0.043 0.000 0.308 138 V C -0.840 175.141 176.094 -0.188 0.000 1.062 138 V CA -0.204 62.038 62.300 -0.098 0.000 0.901 138 V CB 2.404 34.180 31.823 -0.078 0.000 1.003 138 V HN 0.945 nan 8.190 nan 0.000 0.425 139 T N 7.850 122.291 114.554 -0.189 0.000 2.795 139 T HA 0.690 5.014 4.350 -0.043 0.000 0.282 139 T C -0.410 174.122 174.700 -0.280 0.000 0.980 139 T CA -0.131 61.844 62.100 -0.208 0.000 1.012 139 T CB 0.893 69.695 68.868 -0.109 0.000 0.936 139 T HN 0.520 nan 8.240 nan 0.000 0.457 140 L N 1.493 122.511 121.223 -0.342 0.000 2.230 140 L HA 0.991 5.306 4.340 -0.043 0.000 0.255 140 L C 0.557 177.336 176.870 -0.153 0.000 1.039 140 L CA -1.066 53.586 54.840 -0.314 0.000 0.846 140 L CB 2.187 43.964 42.059 -0.471 0.000 1.419 140 L HN 0.819 nan 8.230 nan 0.000 0.435 141 G N -1.018 107.832 108.800 0.083 0.000 2.488 141 G HA2 0.534 4.468 3.960 -0.043 0.000 0.301 141 G HA3 0.534 4.468 3.960 -0.043 0.000 0.301 141 G C -2.309 172.862 174.900 0.452 0.000 1.339 141 G CA -0.356 44.943 45.100 0.330 0.000 0.803 141 G HN 0.586 nan 8.290 nan 0.000 0.482 142 c N -0.476 118.369 118.600 0.408 0.000 2.609 142 c HA 0.686 5.230 4.570 -0.043 0.000 0.313 142 c C -0.569 173.632 174.090 0.184 0.000 1.175 142 c CA -0.600 55.854 56.329 0.209 0.000 1.434 142 c CB 0.899 43.411 42.510 0.003 0.000 2.005 142 c HN 0.809 nan 8.230 nan 0.000 0.471 143 L N 4.359 125.686 121.223 0.173 0.000 2.264 143 L HA 0.717 5.031 4.340 -0.043 0.000 0.289 143 L C -0.597 176.344 176.870 0.118 0.000 1.044 143 L CA 0.220 55.172 54.840 0.186 0.000 0.807 143 L CB 1.106 43.320 42.059 0.258 0.000 1.192 143 L HN 0.522 nan 8.230 nan 0.000 0.425 144 V N 5.369 125.351 119.914 0.112 0.000 2.334 144 V HA 0.513 4.607 4.120 -0.043 0.000 0.281 144 V C -0.099 176.102 176.094 0.178 0.000 1.016 144 V CA -0.671 61.670 62.300 0.067 0.000 0.832 144 V CB 1.051 32.898 31.823 0.040 0.000 0.999 144 V HN 0.740 nan 8.190 nan 0.000 0.439 145 K N 2.850 123.319 120.400 0.115 0.000 2.316 145 K HA 0.685 4.979 4.320 -0.043 0.000 0.251 145 K C 0.584 177.270 176.600 0.143 0.000 0.934 145 K CA 0.235 56.617 56.287 0.158 0.000 0.802 145 K CB 1.797 34.428 32.500 0.218 0.000 1.171 145 K HN 0.917 nan 8.250 nan 0.000 0.426 146 G N 2.819 111.672 108.800 0.087 0.000 2.272 146 G HA2 -0.273 3.662 3.960 -0.043 0.000 0.280 146 G HA3 -0.273 3.662 3.960 -0.043 0.000 0.280 146 G C -0.652 174.302 174.900 0.090 0.000 1.067 146 G CA 0.974 46.102 45.100 0.047 0.000 0.902 146 G HN 0.577 nan 8.290 nan 0.000 0.500 147 Y N -2.087 118.234 120.300 0.035 0.000 2.568 147 Y HA 0.888 5.420 4.550 -0.030 0.000 0.327 147 Y C -0.345 175.701 175.900 0.243 0.000 1.163 147 Y CA -2.952 55.144 58.100 -0.007 0.000 1.219 147 Y CB 1.424 39.669 38.460 -0.359 0.000 1.308 147 Y HN 0.447 nan 8.280 nan 0.000 0.503 148 F N 2.751 122.869 119.950 0.279 0.000 2.650 148 F HA 0.632 5.132 4.527 -0.044 0.000 0.310 148 F C -3.062 173.013 175.800 0.458 0.000 1.112 148 F CA -2.197 56.011 58.000 0.348 0.000 0.986 148 F CB 2.377 41.484 39.000 0.179 0.000 1.285 148 F HN 0.457 nan 8.300 nan 0.000 0.440 149 P HA 0.222 nan 4.420 nan 0.000 0.287 149 P C -0.958 176.311 177.300 -0.052 0.000 1.296 149 P CA -0.301 62.314 63.100 -0.810 0.000 0.811 149 P CB 1.167 32.356 31.700 -0.852 0.000 1.211 150 E N 0.396 120.452 120.200 -0.240 0.000 2.422 150 E HA 0.141 4.465 4.350 -0.043 0.000 0.260 150 E C -1.709 174.845 176.600 -0.076 0.000 1.108 150 E CA -0.628 55.668 56.400 -0.173 0.000 0.943 150 E CB -0.284 29.171 29.700 -0.409 0.000 0.961 150 E HN 0.442 nan 8.360 nan 0.000 0.443 151 P HA 0.310 nan 4.420 nan 0.000 0.307 151 P C -0.829 176.463 177.300 -0.014 0.000 1.307 151 P CA -0.564 62.521 63.100 -0.024 0.000 0.814 151 P CB 1.092 32.762 31.700 -0.050 0.000 1.311 152 V N -4.294 115.536 119.914 -0.141 0.000 2.919 152 V HA 0.770 4.864 4.120 -0.043 0.000 0.316 152 V C -0.384 175.635 176.094 -0.126 0.000 1.077 152 V CA -0.513 61.657 62.300 -0.216 0.000 0.977 152 V CB 1.346 32.865 31.823 -0.506 0.000 1.039 152 V HN 0.487 nan 8.190 nan 0.000 0.441 153 T N 2.480 116.965 114.554 -0.113 0.000 2.786 153 T HA 0.685 5.010 4.350 -0.043 0.000 0.283 153 T C -0.215 174.422 174.700 -0.106 0.000 0.992 153 T CA -0.223 61.826 62.100 -0.084 0.000 0.954 153 T CB 1.342 70.171 68.868 -0.066 0.000 0.934 153 T HN 0.696 nan 8.240 nan 0.000 0.440 163 S N -0.228 115.492 115.700 0.033 0.000 3.533 163 S HA -0.158 4.287 4.470 -0.043 0.000 0.347 163 S C 1.320 175.933 174.600 0.022 0.000 1.101 163 S CA 1.806 60.011 58.200 0.009 0.000 1.009 163 S CB -1.329 61.875 63.200 0.007 0.000 0.916 163 S HN 1.129 nan 8.310 nan 0.000 0.496 164 G N -0.550 108.277 108.800 0.045 0.000 2.213 164 G HA2 -0.321 3.613 3.960 -0.043 0.000 0.236 164 G HA3 -0.321 3.613 3.960 -0.043 0.000 0.236 164 G C 0.854 175.786 174.900 0.052 0.000 0.991 164 G CA 0.752 45.880 45.100 0.046 0.000 0.629 164 G HN 1.612 nan 8.290 nan 0.000 0.517 165 S N -0.977 114.757 115.700 0.058 0.000 2.496 165 S HA 0.455 4.899 4.470 -0.043 0.000 0.224 165 S C 0.899 175.531 174.600 0.053 0.000 0.996 165 S CA 0.926 59.155 58.200 0.047 0.000 0.927 165 S CB 0.382 63.608 63.200 0.043 0.000 0.774 165 S HN 1.020 nan 8.310 nan 0.000 0.524 166 L N 3.217 124.491 121.223 0.086 0.000 2.321 166 L HA 0.560 4.874 4.340 -0.043 0.000 0.272 166 L C 0.700 177.611 176.870 0.068 0.000 1.050 166 L CA -0.212 54.673 54.840 0.074 0.000 0.893 166 L CB 0.693 42.820 42.059 0.113 0.000 1.272 166 L HN 0.317 nan 8.230 nan 0.000 0.435 167 S N 0.179 115.887 115.700 0.014 0.000 2.554 167 S HA 0.260 4.704 4.470 -0.043 0.000 0.227 167 S C 0.754 175.315 174.600 -0.066 0.000 1.050 167 S CA -0.195 58.003 58.200 -0.004 0.000 0.927 167 S CB 0.025 63.226 63.200 0.002 0.000 0.859 167 S HN 0.472 nan 8.310 nan 0.000 0.494 168 S N 1.754 117.409 115.700 -0.076 0.000 2.592 168 S HA 0.617 5.061 4.470 -0.043 0.000 0.271 168 S C 0.891 175.390 174.600 -0.168 0.000 1.326 168 S CA 0.152 58.288 58.200 -0.107 0.000 1.024 168 S CB 0.340 63.495 63.200 -0.076 0.000 0.921 168 S HN 1.215 nan 8.310 nan 0.000 0.527 172 H N 1.233 120.204 119.070 -0.164 0.000 2.800 172 H HA 0.596 5.126 4.556 -0.043 0.000 0.322 172 H C -0.403 174.695 175.328 -0.382 0.000 0.979 172 H CA -0.341 55.506 56.048 -0.336 0.000 1.277 172 H CB 1.825 31.290 29.762 -0.495 0.000 1.484 172 H HN 0.581 nan 8.280 nan 0.000 0.512 173 T N 4.604 119.045 114.554 -0.189 0.000 2.743 173 T HA 0.231 4.555 4.350 -0.043 0.000 0.292 173 T C -0.161 174.428 174.700 -0.186 0.000 0.972 173 T CA -0.524 61.524 62.100 -0.087 0.000 0.967 173 T CB -0.023 68.862 68.868 0.028 0.000 0.926 173 T HN 0.226 nan 8.240 nan 0.000 0.459 174 F N 4.094 124.116 119.950 0.120 0.000 2.389 174 F HA 0.375 4.874 4.527 -0.046 0.000 0.337 174 F C -1.599 174.251 175.800 0.084 0.000 1.112 174 F CA -2.400 55.655 58.000 0.092 0.000 1.192 174 F CB 0.040 39.090 39.000 0.082 0.000 1.185 174 F HN 0.345 nan 8.300 nan 0.000 0.552 175 P HA 0.114 nan 4.420 nan 0.000 0.267 175 P C -0.867 176.544 177.300 0.185 0.000 1.200 175 P CA -0.225 62.974 63.100 0.164 0.000 0.772 175 P CB 0.399 32.182 31.700 0.137 0.000 0.855 176 A N 2.584 125.499 122.820 0.159 0.000 2.351 176 A HA 0.476 4.770 4.320 -0.043 0.000 0.257 176 A C 0.070 177.784 177.584 0.218 0.000 1.087 176 A CA -0.297 51.857 52.037 0.196 0.000 0.798 176 A CB 0.054 19.151 19.000 0.161 0.000 1.033 176 A HN 0.472 nan 8.150 nan 0.000 0.488 177 V N 0.703 120.739 119.914 0.203 0.000 2.555 177 V HA 0.719 4.814 4.120 -0.043 0.000 0.302 177 V C -0.499 175.650 176.094 0.092 0.000 1.038 177 V CA -0.857 61.530 62.300 0.145 0.000 0.887 177 V CB 1.165 33.031 31.823 0.072 0.000 0.991 177 V HN 0.937 nan 8.190 nan 0.000 0.434 178 L N 4.043 125.262 121.223 -0.007 0.000 2.265 178 L HA 0.663 4.977 4.340 -0.043 0.000 0.289 178 L C -0.290 176.460 176.870 -0.199 0.000 1.033 178 L CA 0.412 55.058 54.840 -0.323 0.000 0.814 178 L CB 0.983 42.780 42.059 -0.435 0.000 1.203 178 L HN 0.985 nan 8.230 nan 0.000 0.423 179 Q N 3.927 123.600 119.800 -0.211 0.000 2.268 179 Q HA 0.499 4.813 4.340 -0.043 0.000 0.266 179 Q C -0.787 175.131 176.000 -0.137 0.000 1.006 179 Q CA -0.411 55.314 55.803 -0.130 0.000 0.824 179 Q CB 1.964 30.655 28.738 -0.079 0.000 1.306 179 Q HN 1.006 nan 8.270 nan 0.000 0.424 184 L N 0.857 121.931 121.223 -0.247 0.000 2.350 184 L HA 0.532 4.846 4.340 -0.043 0.000 0.260 184 L C -1.122 175.515 176.870 -0.387 0.000 1.015 184 L CA -0.946 53.767 54.840 -0.212 0.000 0.821 184 L CB 1.989 43.988 42.059 -0.100 0.000 1.370 184 L HN -0.156 nan 8.230 nan 0.000 0.416 185 Y N -0.382 119.699 120.300 -0.364 0.000 2.420 185 Y HA 0.625 5.148 4.550 -0.045 0.000 0.334 185 Y C 0.083 175.673 175.900 -0.516 0.000 1.094 185 Y CA -0.504 57.280 58.100 -0.528 0.000 1.126 185 Y CB 2.344 40.265 38.460 -0.898 0.000 1.217 185 Y HN 0.368 nan 8.280 nan 0.000 0.462 186 T N 4.575 119.122 114.554 -0.013 0.000 2.916 186 T HA 0.640 4.964 4.350 -0.043 0.000 0.298 186 T C -1.445 173.367 174.700 0.188 0.000 1.031 186 T CA -0.700 61.463 62.100 0.106 0.000 0.993 186 T CB 1.311 70.229 68.868 0.083 0.000 1.045 186 T HN 0.602 nan 8.240 nan 0.000 0.454 187 L N 1.012 122.384 121.223 0.249 0.000 2.415 187 L HA 0.918 5.233 4.340 -0.043 0.000 0.256 187 L C -1.185 175.818 176.870 0.222 0.000 1.010 187 L CA -0.393 54.594 54.840 0.245 0.000 0.826 187 L CB 2.290 44.513 42.059 0.273 0.000 1.405 187 L HN 0.643 nan 8.230 nan 0.000 0.410 188 S N 0.748 116.608 115.700 0.267 0.000 2.599 188 S HA 0.716 5.160 4.470 -0.043 0.000 0.287 188 S C -1.393 173.452 174.600 0.410 0.000 1.105 188 S CA -0.521 57.852 58.200 0.288 0.000 0.899 188 S CB 1.961 65.298 63.200 0.229 0.000 1.100 188 S HN 0.659 nan 8.310 nan 0.000 0.482 189 S N 1.441 117.372 115.700 0.386 0.000 2.571 189 S HA 0.686 5.130 4.470 -0.043 0.000 0.284 189 S C -0.820 174.065 174.600 0.475 0.000 1.128 189 S CA -0.583 57.877 58.200 0.433 0.000 0.970 189 S CB 0.916 64.377 63.200 0.435 0.000 1.039 189 S HN 0.792 nan 8.310 nan 0.000 0.485 190 S N 2.941 118.836 115.700 0.324 0.000 2.537 190 S HA 0.858 5.302 4.470 -0.043 0.000 0.301 190 S C -0.749 173.718 174.600 -0.222 0.000 1.092 190 S CA -0.716 57.557 58.200 0.121 0.000 1.048 190 S CB 1.615 64.942 63.200 0.211 0.000 1.053 190 S HN 0.961 nan 8.310 nan 0.000 0.501 191 V N 1.789 121.389 119.914 -0.523 0.000 2.760 191 V HA 0.697 4.791 4.120 -0.043 0.000 0.309 191 V C -1.097 174.718 176.094 -0.466 0.000 1.077 191 V CA -0.142 61.724 62.300 -0.723 0.000 0.910 191 V CB 2.269 33.220 31.823 -1.453 0.000 1.008 191 V HN 1.139 nan 8.190 nan 0.000 0.424 192 T N 6.218 120.576 114.554 -0.326 0.000 2.792 192 T HA 0.675 5.000 4.350 -0.043 0.000 0.280 192 T C -0.479 174.106 174.700 -0.192 0.000 0.990 192 T CA -0.306 61.660 62.100 -0.224 0.000 0.960 192 T CB 1.331 70.121 68.868 -0.130 0.000 0.939 192 T HN 1.060 nan 8.240 nan 0.000 0.439 193 V N 1.480 121.294 119.914 -0.167 0.000 3.046 193 V HA 0.821 4.916 4.120 -0.043 0.000 0.316 193 V C -3.064 173.003 176.094 -0.044 0.000 1.104 193 V CA -3.488 58.755 62.300 -0.096 0.000 1.006 193 V CB 1.608 33.387 31.823 -0.073 0.000 1.058 193 V HN 0.462 nan 8.190 nan 0.000 0.440 194 P HA 0.265 nan 4.420 nan 0.000 0.268 194 P C 0.768 178.101 177.300 0.054 0.000 1.204 194 P CA 0.267 63.377 63.100 0.015 0.000 0.768 194 P CB 0.948 32.659 31.700 0.018 0.000 0.842 195 S N 0.939 116.674 115.700 0.060 0.000 2.374 195 S HA -0.134 4.310 4.470 -0.043 0.000 0.227 195 S C 1.184 175.858 174.600 0.124 0.000 1.037 195 S CA 1.502 59.764 58.200 0.105 0.000 1.024 195 S CB -0.627 62.620 63.200 0.077 0.000 0.861 195 S HN 0.760 nan 8.310 nan 0.000 0.456 199 W N 3.751 125.052 121.300 0.001 0.000 2.785 199 W HA 0.730 5.360 4.660 -0.050 0.000 0.333 199 W C -2.919 173.606 176.519 0.010 0.000 1.062 199 W CA -1.793 55.556 57.345 0.008 0.000 1.233 199 W CB 2.014 31.476 29.460 0.003 0.000 1.413 199 W HN -0.056 nan 8.180 nan 0.000 0.489 203 E N 3.748 123.970 120.200 0.036 0.000 2.055 203 E HA 0.468 4.792 4.350 -0.043 0.000 0.274 203 E C -0.107 176.569 176.600 0.125 0.000 0.949 203 E CA -0.131 56.309 56.400 0.068 0.000 0.775 203 E CB 0.982 30.726 29.700 0.072 0.000 1.097 203 E HN 0.529 nan 8.360 nan 0.000 0.404 204 T N 0.236 114.855 114.554 0.108 0.000 2.906 204 T HA 0.134 4.458 4.350 -0.043 0.000 0.320 204 T C 0.204 175.043 174.700 0.232 0.000 1.088 204 T CA -0.605 61.593 62.100 0.162 0.000 1.120 204 T CB 0.955 69.890 68.868 0.112 0.000 1.000 204 T HN 0.130 nan 8.240 nan 0.000 0.550 205 V N 3.215 123.325 119.914 0.326 0.000 2.482 205 V HA 0.531 4.625 4.120 -0.043 0.000 0.295 205 V C 0.230 176.546 176.094 0.370 0.000 1.026 205 V CA -0.669 61.831 62.300 0.334 0.000 0.856 205 V CB 1.704 33.698 31.823 0.285 0.000 1.001 205 V HN 1.236 nan 8.190 nan 0.000 0.424 209 N N 1.460 119.888 118.700 -0.453 0.000 2.407 209 N HA 0.669 5.383 4.740 -0.043 0.000 0.277 209 N C -1.106 174.252 175.510 -0.253 0.000 0.995 209 N CA -0.644 52.248 53.050 -0.264 0.000 0.903 209 N CB 2.120 40.505 38.487 -0.171 0.000 1.218 209 N HN 0.696 nan 8.380 nan 0.000 0.487 210 V N 1.026 120.818 119.914 -0.204 0.000 2.376 210 V HA 0.738 4.832 4.120 -0.043 0.000 0.287 210 V C -0.211 175.800 176.094 -0.139 0.000 1.015 210 V CA -0.890 61.297 62.300 -0.188 0.000 0.834 210 V CB 1.085 32.785 31.823 -0.205 0.000 1.001 210 V HN 0.840 nan 8.190 nan 0.000 0.428 211 A N 3.438 126.186 122.820 -0.119 0.000 2.290 211 A HA 0.640 4.934 4.320 -0.043 0.000 0.310 211 A C -0.296 177.257 177.584 -0.053 0.000 1.202 211 A CA -0.382 51.608 52.037 -0.079 0.000 0.837 211 A CB 0.309 19.265 19.000 -0.073 0.000 1.139 211 A HN 0.979 nan 8.150 nan 0.000 0.509 212 H N 4.544 123.521 119.070 -0.156 0.000 2.791 212 H HA 0.268 4.791 4.556 -0.055 0.000 0.272 212 H C -2.254 173.016 175.328 -0.096 0.000 1.188 212 H CA -1.875 54.074 56.048 -0.164 0.000 1.436 212 H CB 1.512 31.164 29.762 -0.183 0.000 1.467 212 H HN 0.403 nan 8.280 nan 0.000 0.500 213 P HA -0.176 nan 4.420 nan 0.000 0.215 213 P C 1.449 178.571 177.300 -0.297 0.000 1.157 213 P CA 1.930 64.900 63.100 -0.217 0.000 0.874 213 P CB 0.212 31.818 31.700 -0.156 0.000 0.790 214 A N -0.042 122.479 122.820 -0.498 0.000 1.940 214 A HA -0.189 4.105 4.320 -0.043 0.000 0.219 214 A C 2.129 179.552 177.584 -0.267 0.000 1.176 214 A CA 2.387 54.200 52.037 -0.373 0.000 0.631 214 A CB -1.464 17.305 19.000 -0.384 0.000 0.814 214 A HN 0.372 nan 8.150 nan 0.000 0.446 215 S N -1.909 113.591 115.700 -0.334 0.000 2.597 215 S HA 0.296 4.740 4.470 -0.043 0.000 0.224 215 S C 0.511 175.093 174.600 -0.029 0.000 0.955 215 S CA 0.661 58.834 58.200 -0.046 0.000 0.933 215 S CB -0.385 62.922 63.200 0.178 0.000 0.788 215 S HN 0.690 nan 8.310 nan 0.000 0.488 216 S N 1.048 116.701 115.700 -0.080 0.000 3.549 216 S HA -0.125 4.319 4.470 -0.043 0.000 0.366 216 S C -0.012 174.576 174.600 -0.022 0.000 1.012 216 S CA 1.064 59.235 58.200 -0.048 0.000 1.141 216 S CB -2.065 61.117 63.200 -0.031 0.000 0.910 216 S HN 0.832 nan 8.310 nan 0.000 0.471 217 T N 1.201 115.748 114.554 -0.011 0.000 2.893 217 T HA 0.633 4.957 4.350 -0.043 0.000 0.293 217 T C -0.429 174.265 174.700 -0.010 0.000 1.027 217 T CA -0.802 61.301 62.100 0.005 0.000 0.988 217 T CB 2.314 71.206 68.868 0.040 0.000 1.043 217 T HN 0.311 nan 8.240 nan 0.000 0.461 218 K N 1.722 122.107 120.400 -0.026 0.000 2.427 218 K HA 0.747 5.041 4.320 -0.043 0.000 0.252 218 K C -1.549 175.019 176.600 -0.053 0.000 0.931 218 K CA -0.802 55.456 56.287 -0.047 0.000 0.793 218 K CB 2.062 34.532 32.500 -0.050 0.000 1.211 218 K HN 0.465 nan 8.250 nan 0.000 0.426 219 V N 1.989 121.857 119.914 -0.077 0.000 2.789 219 V HA 0.586 4.680 4.120 -0.043 0.000 0.311 219 V C -1.872 174.161 176.094 -0.101 0.000 1.073 219 V CA -0.501 61.751 62.300 -0.079 0.000 0.921 219 V CB 2.031 33.806 31.823 -0.080 0.000 1.009 219 V HN 0.832 nan 8.190 nan 0.000 0.426 220 D N 3.689 124.041 120.400 -0.079 0.000 2.362 220 D HA 0.659 5.273 4.640 -0.043 0.000 0.247 220 D C -0.971 175.292 176.300 -0.062 0.000 1.050 220 D CA -0.240 53.708 54.000 -0.087 0.000 0.839 220 D CB 2.013 42.777 40.800 -0.060 0.000 1.283 220 D HN 0.575 nan 8.370 nan 0.000 0.477 221 K N 1.092 121.447 120.400 -0.074 0.000 2.502 221 K HA 0.275 4.569 4.320 -0.043 0.000 0.254 221 K C -0.720 175.897 176.600 0.028 0.000 0.947 221 K CA -0.723 55.554 56.287 -0.016 0.000 0.834 221 K CB 1.417 33.906 32.500 -0.018 0.000 1.112 221 K HN 0.163 nan 8.250 nan 0.000 0.427 222 K N 5.248 125.691 120.400 0.073 0.000 2.276 222 K HA 0.237 4.531 4.320 -0.043 0.000 0.283 222 K C -0.108 176.608 176.600 0.194 0.000 1.044 222 K CA -0.512 55.856 56.287 0.136 0.000 0.944 222 K CB 0.489 33.059 32.500 0.116 0.000 1.012 222 K HN 0.394 nan 8.250 nan 0.000 0.472 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.205 63.100 0.174 0.000 0.800 227 P CB 0.000 31.627 31.700 -0.121 0.000 0.726