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 1vgw_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLKRKNIALI PAAGXXXXXX XXXPKQYVEI GSKTVLEHVL GIFERHEAVD DATA SEQUENCE LTVVVVSPED TFADKVQTAF PQVRVWKNGG QTRAETVRNG VAKLLETGLA DATA SEQUENCE AETDNILVHD AARCCLPSEA LARLIEQAGN AAEGGILAVP VADTLKRAES DATA SEQUENCE GQISATVDRS GLWQAQTPQL FQAGLLHRAL AXXXXXXITD EASAVEKLGV DATA SEQUENCE RPLLIQGDAR NLKLTQPQDA YIVRLLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.204 58.200 0.006 0.000 1.107 0 S CB 0.000 63.203 63.200 0.006 0.000 0.593 1 L N 3.273 124.501 121.223 0.007 0.000 2.401 1 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 1 L C -0.800 176.075 176.870 0.009 0.000 1.004 1 L CA -0.425 54.420 54.840 0.008 0.000 0.881 1 L CB 1.382 43.446 42.059 0.008 0.000 1.219 1 L HN 0.130 nan 8.230 nan 0.000 0.441 2 K N 2.482 122.888 120.400 0.010 0.000 2.102 2 K HA 0.486 4.806 4.320 -0.000 0.000 0.244 2 K C 0.080 176.686 176.600 0.010 0.000 1.021 2 K CA -0.696 55.597 56.287 0.010 0.000 0.913 2 K CB 0.919 33.425 32.500 0.011 0.000 1.062 2 K HN 0.570 nan 8.250 nan 0.000 0.485 3 R N 0.763 121.270 120.500 0.010 0.000 2.594 3 R HA 0.165 4.504 4.340 -0.000 0.000 0.272 3 R C 0.138 176.444 176.300 0.009 0.000 1.074 3 R CA 0.073 56.179 56.100 0.010 0.000 1.105 3 R CB 0.386 30.692 30.300 0.011 0.000 1.008 3 R HN 0.408 nan 8.270 nan 0.000 0.472 4 K N 1.723 122.128 120.400 0.008 0.000 2.118 4 K HA 0.218 4.537 4.320 -0.000 0.000 0.267 4 K C -0.408 176.190 176.600 -0.002 0.000 0.991 4 K CA -0.616 55.674 56.287 0.005 0.000 0.916 4 K CB 0.946 33.448 32.500 0.004 0.000 1.041 4 K HN 0.430 nan 8.250 nan 0.000 0.455 5 N N 2.908 121.606 118.700 -0.004 0.000 2.476 5 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 5 N C -0.919 174.568 175.510 -0.039 0.000 0.970 5 N CA -0.276 52.762 53.050 -0.019 0.000 0.938 5 N CB 1.073 39.556 38.487 -0.008 0.000 1.144 5 N HN 0.369 nan 8.380 nan 0.000 0.500 6 I N 1.570 122.101 120.570 -0.064 0.000 2.382 6 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 6 I C 0.358 176.369 176.117 -0.178 0.000 1.002 6 I CA -0.868 60.370 61.300 -0.104 0.000 1.135 6 I CB 1.551 39.507 38.000 -0.074 0.000 1.288 6 I HN 0.339 nan 8.210 nan 0.000 0.448 7 A N 7.074 129.718 122.820 -0.294 0.000 2.409 7 A HA 0.591 4.911 4.320 -0.000 0.000 0.262 7 A C -0.790 176.557 177.584 -0.395 0.000 1.113 7 A CA -0.167 51.565 52.037 -0.508 0.000 0.790 7 A CB 0.538 18.934 19.000 -1.006 0.000 1.046 7 A HN 0.615 nan 8.150 nan 0.000 0.496 8 L N 3.539 124.577 121.223 -0.308 0.000 2.356 8 L HA 0.691 5.031 4.340 -0.000 0.000 0.277 8 L C -1.021 175.755 176.870 -0.157 0.000 0.996 8 L CA -0.146 54.570 54.840 -0.205 0.000 0.822 8 L CB 1.346 43.343 42.059 -0.104 0.000 1.256 8 L HN 0.585 nan 8.230 nan 0.000 0.413 9 I N 7.663 128.148 120.570 -0.141 0.000 2.437 9 I HA 0.380 4.550 4.170 -0.000 0.000 0.279 9 I C -2.234 173.859 176.117 -0.040 0.000 1.028 9 I CA -1.581 59.677 61.300 -0.070 0.000 1.142 9 I CB 1.825 39.787 38.000 -0.065 0.000 1.266 9 I HN 0.481 nan 8.210 nan 0.000 0.461 10 P HA 0.256 nan 4.420 nan 0.000 0.282 10 P C -0.532 176.764 177.300 -0.007 0.000 1.274 10 P CA -0.270 62.829 63.100 -0.000 0.000 0.770 10 P CB 1.530 33.234 31.700 0.007 0.000 0.867 11 A N 2.880 125.702 122.820 0.004 0.000 3.453 11 A HA 0.623 4.943 4.320 -0.000 0.000 0.262 11 A C 0.027 177.615 177.584 0.007 0.000 1.026 11 A CA -0.404 51.626 52.037 -0.012 0.000 0.938 11 A CB 0.048 19.038 19.000 -0.016 0.000 1.246 11 A HN 0.557 nan 8.150 nan 0.000 0.546 12 A N -0.094 122.736 122.820 0.016 0.000 2.288 12 A HA 1.013 5.332 4.320 -0.000 0.000 0.328 12 A C 0.697 178.294 177.584 0.021 0.000 1.123 12 A CA -0.018 52.040 52.037 0.034 0.000 0.861 12 A CB 0.868 19.895 19.000 0.046 0.000 1.272 12 A HN 2.445 nan 8.150 nan 0.000 0.490 24 K N 1.736 122.096 120.400 -0.068 0.000 2.578 24 K HA -0.037 4.283 4.320 -0.000 0.000 0.279 24 K C 1.555 178.071 176.600 -0.139 0.000 0.983 24 K CA 0.643 56.854 56.287 -0.126 0.000 1.078 24 K CB 0.281 32.763 32.500 -0.031 0.000 0.852 24 K HN 0.542 nan 8.250 nan 0.000 0.490 25 Q N 1.461 121.079 119.800 -0.304 0.000 2.319 25 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 25 Q C 0.598 176.593 176.000 -0.009 0.000 0.896 25 Q CA 1.001 56.693 55.803 -0.185 0.000 0.942 25 Q CB 0.193 28.786 28.738 -0.241 0.000 1.083 25 Q HN 0.909 nan 8.270 nan 0.000 0.510 26 Y N 0.667 120.998 120.300 0.051 0.000 2.457 26 Y HA 0.313 4.863 4.550 -0.000 0.000 0.263 26 Y C 1.540 177.409 175.900 -0.051 0.000 1.164 26 Y CA -0.328 57.764 58.100 -0.013 0.000 1.274 26 Y CB 0.693 39.039 38.460 -0.190 0.000 1.097 26 Y HN 0.055 nan 8.280 nan 0.000 0.523 27 V N 1.679 121.660 119.914 0.112 0.000 2.509 27 V HA -0.096 4.023 4.120 -0.000 0.000 0.297 27 V C 0.499 176.650 176.094 0.095 0.000 1.014 27 V CA 0.360 62.700 62.300 0.068 0.000 1.127 27 V CB 0.121 31.971 31.823 0.044 0.000 0.925 27 V HN 0.164 nan 8.190 nan 0.000 0.480 28 E N 5.606 125.847 120.200 0.069 0.000 2.299 28 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 28 E C -0.760 175.895 176.600 0.093 0.000 1.043 28 E CA 0.342 56.796 56.400 0.090 0.000 0.895 28 E CB 1.298 31.030 29.700 0.053 0.000 1.011 28 E HN 0.660 nan 8.360 nan 0.000 0.432 29 I N 3.049 123.705 120.570 0.144 0.000 2.476 29 I HA 0.246 4.416 4.170 -0.000 0.000 0.281 29 I C 0.805 177.023 176.117 0.168 0.000 1.040 29 I CA -0.258 61.100 61.300 0.098 0.000 1.094 29 I CB 1.178 39.184 38.000 0.010 0.000 1.219 29 I HN 0.721 nan 8.210 nan 0.000 0.450 30 G N 5.224 114.086 108.800 0.104 0.000 2.509 30 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 30 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 30 G C 0.595 175.563 174.900 0.113 0.000 1.152 30 G CA 0.378 45.546 45.100 0.113 0.000 0.951 30 G HN 0.587 nan 8.290 nan 0.000 0.559 31 S N 0.157 115.925 115.700 0.112 0.000 2.492 31 S HA 0.366 4.836 4.470 -0.000 0.000 0.218 31 S C 0.818 175.453 174.600 0.058 0.000 1.016 31 S CA 1.462 59.702 58.200 0.067 0.000 0.916 31 S CB 0.423 63.645 63.200 0.036 0.000 0.791 31 S HN 0.726 nan 8.310 nan 0.000 0.513 32 K N 2.019 122.445 120.400 0.043 0.000 2.258 32 K HA 0.535 4.855 4.320 -0.000 0.000 0.236 32 K C 0.061 176.734 176.600 0.122 0.000 1.008 32 K CA -0.603 55.661 56.287 -0.039 0.000 0.869 32 K CB 0.813 33.104 32.500 -0.348 0.000 1.171 32 K HN 0.183 nan 8.250 nan 0.000 0.447 33 T N -2.259 112.402 114.554 0.179 0.000 2.813 33 T HA 0.067 4.417 4.350 -0.000 0.000 0.297 33 T C 1.387 176.322 174.700 0.392 0.000 1.036 33 T CA -0.779 61.499 62.100 0.297 0.000 1.044 33 T CB 0.630 69.751 68.868 0.422 0.000 0.993 33 T HN 0.155 nan 8.240 nan 0.000 0.535 34 V N 1.581 121.703 119.914 0.347 0.000 2.252 34 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 34 V C 2.580 178.832 176.094 0.263 0.000 1.056 34 V CA 2.020 64.491 62.300 0.286 0.000 1.022 34 V CB -1.120 30.786 31.823 0.138 0.000 0.641 34 V HN 0.825 nan 8.190 nan 0.000 0.445 35 L N 0.360 121.724 121.223 0.236 0.000 2.013 35 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 35 L C 2.452 179.406 176.870 0.141 0.000 1.073 35 L CA 2.053 57.007 54.840 0.190 0.000 0.753 35 L CB -0.819 41.392 42.059 0.255 0.000 0.890 35 L HN 0.424 nan 8.230 nan 0.000 0.432 36 E N -1.771 118.541 120.200 0.187 0.000 2.204 36 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 36 E C 2.014 178.664 176.600 0.084 0.000 0.989 36 E CA 0.909 57.408 56.400 0.165 0.000 0.824 36 E CB -0.219 29.634 29.700 0.254 0.000 0.756 36 E HN 0.657 nan 8.360 nan 0.000 0.477 37 H N 0.129 119.279 119.070 0.132 0.000 2.357 37 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 37 H C 2.381 177.737 175.328 0.046 0.000 1.082 37 H CA 1.122 57.226 56.048 0.092 0.000 1.342 37 H CB -0.019 29.788 29.762 0.075 0.000 1.389 37 H HN 0.034 nan 8.280 nan 0.000 0.511 38 V N 1.569 121.585 119.914 0.171 0.000 2.295 38 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 38 V C 2.837 178.969 176.094 0.063 0.000 1.049 38 V CA 1.388 63.764 62.300 0.125 0.000 1.024 38 V CB -0.673 31.273 31.823 0.204 0.000 0.648 38 V HN 0.260 nan 8.190 nan 0.000 0.447 39 L N 0.486 121.666 121.223 -0.071 0.000 2.131 39 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 39 L C 2.630 179.391 176.870 -0.181 0.000 1.092 39 L CA 1.590 56.269 54.840 -0.269 0.000 0.759 39 L CB -1.201 40.293 42.059 -0.941 0.000 0.903 39 L HN 0.486 nan 8.230 nan 0.000 0.435 40 G N 0.525 109.293 108.800 -0.053 0.000 2.432 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 40 G C 1.582 176.496 174.900 0.024 0.000 1.135 40 G CA 0.603 45.760 45.100 0.096 0.000 0.767 40 G HN 0.324 nan 8.290 nan 0.000 0.550 41 I N -0.547 119.980 120.570 -0.072 0.000 2.252 41 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 41 I C 2.329 178.279 176.117 -0.278 0.000 1.102 41 I CA 0.860 62.029 61.300 -0.218 0.000 1.385 41 I CB -0.252 37.489 38.000 -0.431 0.000 1.064 41 I HN 0.058 nan 8.210 nan 0.000 0.414 42 F N 0.925 120.835 119.950 -0.066 0.000 2.187 42 F HA -0.064 4.463 4.527 -0.000 0.000 0.295 42 F C 2.603 178.398 175.800 -0.009 0.000 1.091 42 F CA 0.893 58.850 58.000 -0.071 0.000 1.308 42 F CB -0.444 38.475 39.000 -0.134 0.000 1.030 42 F HN -0.040 nan 8.300 nan 0.000 0.487 43 E N 0.569 120.859 120.200 0.150 0.000 2.153 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 43 E C 2.036 178.703 176.600 0.110 0.000 0.988 43 E CA 1.016 57.493 56.400 0.128 0.000 0.811 43 E CB -0.378 29.421 29.700 0.165 0.000 0.746 43 E HN 0.511 nan 8.360 nan 0.000 0.466 44 R N 0.236 120.790 120.500 0.089 0.000 2.317 44 R HA 0.059 4.398 4.340 -0.000 0.000 0.208 44 R C 0.297 176.623 176.300 0.044 0.000 0.914 44 R CA 0.022 56.155 56.100 0.055 0.000 1.060 44 R CB -0.232 30.088 30.300 0.033 0.000 1.015 44 R HN 0.013 nan 8.270 nan 0.000 0.498 45 H N 1.118 120.185 119.070 -0.004 0.000 2.604 45 H HA 0.143 4.699 4.556 -0.000 0.000 0.306 45 H C 0.411 175.746 175.328 0.012 0.000 1.075 45 H CA -0.121 55.921 56.048 -0.010 0.000 1.357 45 H CB 1.431 31.176 29.762 -0.028 0.000 1.426 45 H HN 0.148 nan 8.280 nan 0.000 0.470 46 E N 3.204 123.384 120.200 -0.034 0.000 2.118 46 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 46 E C 1.505 178.160 176.600 0.091 0.000 0.992 46 E CA 1.144 57.552 56.400 0.012 0.000 0.804 46 E CB 0.083 29.751 29.700 -0.053 0.000 0.741 46 E HN 0.754 nan 8.360 nan 0.000 0.458 47 A N 0.835 123.777 122.820 0.202 0.000 2.238 47 A HA 0.058 4.378 4.320 -0.000 0.000 0.208 47 A C 0.891 178.558 177.584 0.139 0.000 1.177 47 A CA 0.094 52.233 52.037 0.170 0.000 0.804 47 A CB 0.306 19.416 19.000 0.184 0.000 0.823 47 A HN -0.019 nan 8.150 nan 0.000 0.482 48 V N 1.110 121.122 119.914 0.164 0.000 2.465 48 V HA 0.132 4.252 4.120 -0.000 0.000 0.279 48 V C 0.331 176.462 176.094 0.061 0.000 1.045 48 V CA -0.243 62.114 62.300 0.095 0.000 0.938 48 V CB 1.393 33.298 31.823 0.137 0.000 0.986 48 V HN 0.439 nan 8.190 nan 0.000 0.467 49 D N 2.781 123.195 120.400 0.023 0.000 2.388 49 D HA 0.224 4.864 4.640 -0.000 0.000 0.208 49 D C 0.016 176.314 176.300 -0.004 0.000 1.035 49 D CA 0.592 54.600 54.000 0.014 0.000 0.875 49 D CB 1.389 42.193 40.800 0.007 0.000 0.984 49 D HN 0.332 nan 8.370 nan 0.000 0.508 50 L N -0.381 120.822 121.223 -0.032 0.000 2.622 50 L HA 0.379 4.719 4.340 -0.000 0.000 0.258 50 L C -1.720 175.076 176.870 -0.124 0.000 0.996 50 L CA -0.168 54.634 54.840 -0.063 0.000 0.858 50 L CB 2.442 44.462 42.059 -0.065 0.000 1.449 50 L HN -0.314 nan 8.230 nan 0.000 0.411 51 T N 2.324 116.783 114.554 -0.158 0.000 2.881 51 T HA 0.770 5.119 4.350 -0.000 0.000 0.290 51 T C -1.330 173.190 174.700 -0.301 0.000 1.000 51 T CA -0.428 61.528 62.100 -0.240 0.000 0.978 51 T CB 1.703 70.452 68.868 -0.199 0.000 0.997 51 T HN 0.430 nan 8.240 nan 0.000 0.443 52 V N 3.354 123.045 119.914 -0.371 0.000 2.656 52 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 52 V C -0.537 175.335 176.094 -0.370 0.000 1.051 52 V CA -0.774 61.227 62.300 -0.499 0.000 0.893 52 V CB 2.142 33.524 31.823 -0.735 0.000 0.999 52 V HN 0.718 nan 8.190 nan 0.000 0.426 53 V N 4.476 124.193 119.914 -0.329 0.000 2.604 53 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 53 V C -0.445 175.587 176.094 -0.103 0.000 1.043 53 V CA -0.683 61.514 62.300 -0.172 0.000 0.888 53 V CB 2.102 33.861 31.823 -0.107 0.000 0.995 53 V HN 0.599 nan 8.190 nan 0.000 0.429 54 V N 5.426 125.331 119.914 -0.014 0.000 2.357 54 V HA 0.597 4.716 4.120 -0.000 0.000 0.284 54 V C -0.077 176.066 176.094 0.082 0.000 1.018 54 V CA -0.515 61.835 62.300 0.084 0.000 0.841 54 V CB 1.616 33.513 31.823 0.122 0.000 0.991 54 V HN 0.763 nan 8.190 nan 0.000 0.437 55 V N 2.149 122.128 119.914 0.109 0.000 2.919 55 V HA 0.851 4.971 4.120 -0.000 0.000 0.316 55 V C 0.367 176.523 176.094 0.103 0.000 1.077 55 V CA -0.563 61.801 62.300 0.106 0.000 0.977 55 V CB 1.948 33.852 31.823 0.135 0.000 1.039 55 V HN 0.886 nan 8.190 nan 0.000 0.441 56 S N 2.465 118.220 115.700 0.092 0.000 2.589 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 56 S C -1.179 173.469 174.600 0.081 0.000 1.342 56 S CA -0.130 58.116 58.200 0.077 0.000 1.005 56 S CB 0.720 63.960 63.200 0.067 0.000 0.909 56 S HN 0.854 nan 8.310 nan 0.000 0.555 57 P HA 0.090 nan 4.420 nan 0.000 0.237 57 P C 0.276 177.611 177.300 0.059 0.000 1.178 57 P CA 0.737 63.872 63.100 0.059 0.000 0.766 57 P CB -0.047 31.679 31.700 0.043 0.000 0.876 58 E N -0.663 119.575 120.200 0.065 0.000 2.415 58 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 58 E C 0.626 177.278 176.600 0.086 0.000 1.007 58 E CA -0.057 56.382 56.400 0.066 0.000 0.890 58 E CB -0.465 29.271 29.700 0.059 0.000 0.891 58 E HN 0.094 nan 8.360 nan 0.000 0.496 59 D N 0.731 121.198 120.400 0.111 0.000 2.479 59 D HA -0.050 4.590 4.640 -0.000 0.000 0.257 59 D C 0.440 176.817 176.300 0.128 0.000 1.230 59 D CA 0.493 54.588 54.000 0.158 0.000 0.912 59 D CB 0.930 41.851 40.800 0.201 0.000 1.130 59 D HN 0.016 nan 8.370 nan 0.000 0.515 60 T N 3.333 117.963 114.554 0.127 0.000 2.894 60 T HA -0.101 4.249 4.350 -0.000 0.000 0.258 60 T C 1.643 176.392 174.700 0.081 0.000 1.043 60 T CA 0.089 62.244 62.100 0.092 0.000 1.141 60 T CB -0.331 68.590 68.868 0.087 0.000 0.873 60 T HN 0.448 nan 8.240 nan 0.000 0.449 61 F N 2.663 122.548 119.950 -0.108 0.000 2.365 61 F HA 0.178 4.705 4.527 -0.000 0.000 0.300 61 F C 2.389 178.062 175.800 -0.212 0.000 1.090 61 F CA 0.116 57.954 58.000 -0.271 0.000 1.408 61 F CB -0.661 37.930 39.000 -0.683 0.000 1.060 61 F HN 0.159 nan 8.300 nan 0.000 0.534 62 A N 0.110 122.864 122.820 -0.110 0.000 1.948 62 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 62 A C 1.994 179.485 177.584 -0.155 0.000 1.177 62 A CA 2.159 54.151 52.037 -0.074 0.000 0.636 62 A CB -1.046 18.004 19.000 0.083 0.000 0.815 62 A HN 0.395 nan 8.150 nan 0.000 0.449 63 D N -0.390 119.933 120.400 -0.128 0.000 2.133 63 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 63 D C 1.936 178.129 176.300 -0.178 0.000 0.997 63 D CA 1.591 55.526 54.000 -0.109 0.000 0.840 63 D CB -0.192 40.572 40.800 -0.061 0.000 0.947 63 D HN 0.554 nan 8.370 nan 0.000 0.452 64 K N -0.109 120.090 120.400 -0.334 0.000 2.155 64 K HA -0.007 4.312 4.320 -0.000 0.000 0.203 64 K C 2.092 178.501 176.600 -0.318 0.000 1.052 64 K CA 0.292 56.372 56.287 -0.344 0.000 0.948 64 K CB 0.189 32.421 32.500 -0.447 0.000 0.728 64 K HN 0.009 nan 8.250 nan 0.000 0.448 65 V N 1.376 121.060 119.914 -0.384 0.000 2.295 65 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 65 V C 2.410 178.528 176.094 0.041 0.000 1.049 65 V CA 1.909 64.133 62.300 -0.127 0.000 1.024 65 V CB -0.537 31.228 31.823 -0.096 0.000 0.648 65 V HN 0.308 nan 8.190 nan 0.000 0.447 66 Q N 0.518 120.309 119.800 -0.015 0.000 2.197 66 Q HA -0.220 4.120 4.340 -0.000 0.000 0.207 66 Q C 2.048 178.052 176.000 0.007 0.000 0.984 66 Q CA 2.622 58.437 55.803 0.020 0.000 0.869 66 Q CB -0.684 28.052 28.738 -0.002 0.000 0.906 66 Q HN 0.644 nan 8.270 nan 0.000 0.426 67 T N -0.506 114.019 114.554 -0.048 0.000 2.857 67 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 67 T C 1.516 176.144 174.700 -0.119 0.000 1.048 67 T CA 1.121 63.177 62.100 -0.073 0.000 1.139 67 T CB -0.300 68.517 68.868 -0.084 0.000 0.874 67 T HN 0.448 nan 8.240 nan 0.000 0.455 68 A N 0.116 122.827 122.820 -0.181 0.000 2.178 68 A HA 0.346 4.666 4.320 -0.000 0.000 0.211 68 A C 0.444 177.609 177.584 -0.699 0.000 1.157 68 A CA 0.238 52.017 52.037 -0.430 0.000 0.780 68 A CB -0.201 18.489 19.000 -0.516 0.000 0.828 68 A HN 0.479 nan 8.150 nan 0.000 0.476 69 F N -0.059 119.863 119.950 -0.047 0.000 2.622 69 F HA 0.299 4.826 4.527 -0.000 0.000 0.338 69 F C -1.662 174.116 175.800 -0.037 0.000 1.334 69 F CA -1.804 56.175 58.000 -0.035 0.000 1.179 69 F CB 1.605 40.586 39.000 -0.033 0.000 1.471 69 F HN 0.044 nan 8.300 nan 0.000 0.576 70 P HA -0.196 nan 4.420 nan 0.000 0.218 70 P C 0.935 178.264 177.300 0.048 0.000 1.149 70 P CA 1.464 64.585 63.100 0.036 0.000 0.817 70 P CB 0.354 32.055 31.700 0.002 0.000 0.785 71 Q N -0.526 119.312 119.800 0.064 0.000 2.482 71 Q HA 0.073 4.413 4.340 -0.000 0.000 0.209 71 Q C 0.370 176.385 176.000 0.025 0.000 0.961 71 Q CA 0.157 55.988 55.803 0.046 0.000 0.945 71 Q CB 0.114 28.883 28.738 0.052 0.000 1.012 71 Q HN 0.147 nan 8.270 nan 0.000 0.515 72 V N 2.166 122.102 119.914 0.037 0.000 2.509 72 V HA 0.144 4.264 4.120 -0.000 0.000 0.284 72 V C 0.254 176.288 176.094 -0.100 0.000 1.047 72 V CA -0.483 61.788 62.300 -0.048 0.000 0.952 72 V CB 1.373 33.165 31.823 -0.051 0.000 0.988 72 V HN 0.161 nan 8.190 nan 0.000 0.469 73 R N 3.792 124.150 120.500 -0.237 0.000 2.205 73 R HA 0.338 4.677 4.340 -0.000 0.000 0.342 73 R C -0.895 175.160 176.300 -0.409 0.000 1.058 73 R CA -0.366 55.534 56.100 -0.333 0.000 0.904 73 R CB 0.901 30.843 30.300 -0.597 0.000 1.089 73 R HN 0.446 nan 8.270 nan 0.000 0.471 74 V N 5.053 124.881 119.914 -0.143 0.000 2.368 74 V HA 0.197 4.317 4.120 -0.000 0.000 0.266 74 V C -0.210 175.967 176.094 0.138 0.000 1.045 74 V CA -0.606 61.664 62.300 -0.050 0.000 0.899 74 V CB 0.378 32.211 31.823 0.017 0.000 1.006 74 V HN 0.510 nan 8.190 nan 0.000 0.470 75 W N 3.780 125.084 121.300 0.007 0.000 2.551 75 W HA 0.539 5.199 4.660 -0.000 0.000 0.330 75 W C 0.462 176.989 176.519 0.014 0.000 1.063 75 W CA -1.729 55.620 57.345 0.007 0.000 1.222 75 W CB 1.313 30.773 29.460 0.000 0.000 1.349 75 W HN 0.399 nan 8.180 nan 0.000 0.536 76 K N 2.989 123.526 120.400 0.228 0.000 3.045 76 K HA 0.114 4.434 4.320 -0.000 0.000 0.214 76 K C 0.346 177.000 176.600 0.091 0.000 1.213 76 K CA -0.039 56.328 56.287 0.134 0.000 1.111 76 K CB -0.189 32.370 32.500 0.097 0.000 1.454 76 K HN 0.345 nan 8.250 nan 0.000 0.498 77 N N -0.086 118.679 118.700 0.108 0.000 2.642 77 N HA 0.065 4.805 4.740 -0.000 0.000 0.308 77 N C -0.018 175.537 175.510 0.074 0.000 1.914 77 N CA -0.477 52.610 53.050 0.062 0.000 0.893 77 N CB 1.200 39.695 38.487 0.014 0.000 1.322 77 N HN 0.144 nan 8.380 nan 0.000 0.490 78 G N -0.633 108.212 108.800 0.074 0.000 2.572 78 G HA2 0.557 4.517 3.960 -0.000 0.000 0.261 78 G HA3 0.557 4.517 3.960 -0.000 0.000 0.261 78 G C 0.212 175.139 174.900 0.046 0.000 1.197 78 G CA -0.269 44.870 45.100 0.064 0.000 0.870 78 G HN 0.346 nan 8.290 nan 0.000 0.548 79 G N -1.688 107.136 108.800 0.039 0.000 2.938 79 G HA2 0.411 4.371 3.960 -0.000 0.000 0.258 79 G HA3 0.411 4.371 3.960 -0.000 0.000 0.258 79 G C 0.596 175.511 174.900 0.025 0.000 1.356 79 G CA -0.313 44.804 45.100 0.029 0.000 1.052 79 G HN 0.526 nan 8.290 nan 0.000 0.550 80 Q N -1.048 118.764 119.800 0.019 0.000 2.245 80 Q HA 0.049 4.388 4.340 -0.000 0.000 0.201 80 Q C 1.081 177.090 176.000 0.014 0.000 0.955 80 Q CA 1.221 57.033 55.803 0.016 0.000 0.870 80 Q CB 0.053 28.799 28.738 0.013 0.000 0.945 80 Q HN 0.600 nan 8.270 nan 0.000 0.461 81 T N -3.514 111.048 114.554 0.014 0.000 2.930 81 T HA 0.356 4.705 4.350 -0.000 0.000 0.290 81 T C 0.455 175.163 174.700 0.014 0.000 1.052 81 T CA -0.984 61.122 62.100 0.011 0.000 1.017 81 T CB 2.439 71.312 68.868 0.009 0.000 1.137 81 T HN 0.010 nan 8.240 nan 0.000 0.511 82 R N 0.300 120.807 120.500 0.010 0.000 2.120 82 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 82 R C 2.253 178.563 176.300 0.017 0.000 1.123 82 R CA 1.535 57.642 56.100 0.011 0.000 0.975 82 R CB -0.876 29.426 30.300 0.004 0.000 0.866 82 R HN 0.795 nan 8.270 nan 0.000 0.446 83 A N 0.588 123.417 122.820 0.015 0.000 1.929 83 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 83 A C 1.979 179.576 177.584 0.022 0.000 1.176 83 A CA 1.343 53.390 52.037 0.017 0.000 0.628 83 A CB -0.400 18.605 19.000 0.009 0.000 0.816 83 A HN 0.544 nan 8.150 nan 0.000 0.444 84 E N -0.525 119.688 120.200 0.021 0.000 2.072 84 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 84 E C 2.163 178.786 176.600 0.038 0.000 0.982 84 E CA 1.585 58.000 56.400 0.026 0.000 0.803 84 E CB -0.129 29.584 29.700 0.021 0.000 0.755 84 E HN 0.692 nan 8.360 nan 0.000 0.453 85 T N -1.276 113.301 114.554 0.039 0.000 2.821 85 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 85 T C 1.960 176.698 174.700 0.062 0.000 1.046 85 T CA 1.258 63.390 62.100 0.053 0.000 1.139 85 T CB -0.271 68.626 68.868 0.049 0.000 0.871 85 T HN 0.021 nan 8.240 nan 0.000 0.454 86 V N 1.142 121.087 119.914 0.051 0.000 2.407 86 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 86 V C 3.003 179.141 176.094 0.074 0.000 1.055 86 V CA 2.100 64.434 62.300 0.058 0.000 1.049 86 V CB -0.750 31.101 31.823 0.047 0.000 0.662 86 V HN 0.442 nan 8.190 nan 0.000 0.455 87 R N 0.385 120.925 120.500 0.067 0.000 2.073 87 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 87 R C 2.224 178.578 176.300 0.090 0.000 1.134 87 R CA 1.797 57.946 56.100 0.081 0.000 0.952 87 R CB -0.250 30.085 30.300 0.059 0.000 0.850 87 R HN 0.546 nan 8.270 nan 0.000 0.433 88 N N -0.563 118.182 118.700 0.075 0.000 2.244 88 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 88 N C 1.618 177.184 175.510 0.094 0.000 1.016 88 N CA 1.377 54.466 53.050 0.064 0.000 0.866 88 N CB -0.402 38.113 38.487 0.048 0.000 0.980 88 N HN 0.369 nan 8.380 nan 0.000 0.430 89 G N 0.830 109.718 108.800 0.146 0.000 2.394 89 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 89 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 89 G C 1.706 176.736 174.900 0.216 0.000 1.165 89 G CA 0.567 45.818 45.100 0.253 0.000 0.784 89 G HN 0.174 nan 8.290 nan 0.000 0.535 90 V N 1.616 121.606 119.914 0.127 0.000 2.307 90 V HA -0.100 4.019 4.120 -0.000 0.000 0.245 90 V C 3.324 179.417 176.094 -0.002 0.000 1.045 90 V CA 1.977 64.327 62.300 0.083 0.000 1.024 90 V CB -0.895 30.986 31.823 0.098 0.000 0.651 90 V HN 0.457 nan 8.190 nan 0.000 0.449 91 A N 0.182 122.988 122.820 -0.023 0.000 1.902 91 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 91 A C 2.322 179.836 177.584 -0.118 0.000 1.181 91 A CA 2.325 54.269 52.037 -0.155 0.000 0.623 91 A CB -0.503 18.478 19.000 -0.031 0.000 0.818 91 A HN 0.549 nan 8.150 nan 0.000 0.443 92 K N -0.394 119.965 120.400 -0.069 0.000 2.148 92 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 92 K C 1.783 178.341 176.600 -0.069 0.000 1.050 92 K CA 0.961 57.146 56.287 -0.170 0.000 0.942 92 K CB -0.304 31.952 32.500 -0.407 0.000 0.724 92 K HN 0.444 nan 8.250 nan 0.000 0.446 93 L N 0.508 121.803 121.223 0.120 0.000 2.083 93 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 93 L C 2.077 178.975 176.870 0.047 0.000 1.083 93 L CA 0.532 55.485 54.840 0.188 0.000 0.752 93 L CB -0.254 41.913 42.059 0.180 0.000 0.899 93 L HN 0.252 nan 8.230 nan 0.000 0.433 94 L N -0.732 120.469 121.223 -0.037 0.000 2.049 94 L HA -0.131 4.209 4.340 -0.000 0.000 0.203 94 L C 2.559 179.385 176.870 -0.074 0.000 1.074 94 L CA 1.546 56.339 54.840 -0.078 0.000 0.749 94 L CB -1.390 40.560 42.059 -0.182 0.000 0.907 94 L HN 0.273 nan 8.230 nan 0.000 0.439 95 E N -0.590 119.550 120.200 -0.100 0.000 2.209 95 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 95 E C 1.798 178.358 176.600 -0.068 0.000 0.993 95 E CA 1.329 57.678 56.400 -0.085 0.000 0.819 95 E CB 0.241 29.880 29.700 -0.102 0.000 0.745 95 E HN 0.323 nan 8.360 nan 0.000 0.477 96 T N -1.518 113.000 114.554 -0.061 0.000 3.054 96 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 96 T C 1.109 175.807 174.700 -0.002 0.000 1.092 96 T CA 1.173 63.250 62.100 -0.038 0.000 1.121 96 T CB -0.005 68.844 68.868 -0.031 0.000 0.912 96 T HN 0.456 nan 8.240 nan 0.000 0.489 97 G N 0.751 109.553 108.800 0.004 0.000 2.199 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 97 G C 0.950 175.869 174.900 0.030 0.000 0.982 97 G CA 0.465 45.572 45.100 0.012 0.000 0.632 97 G HN 0.515 nan 8.290 nan 0.000 0.529 98 L N 0.382 121.639 121.223 0.058 0.000 2.141 98 L HA 0.362 4.701 4.340 -0.000 0.000 0.209 98 L C 1.827 178.725 176.870 0.045 0.000 1.094 98 L CA 1.397 56.277 54.840 0.068 0.000 0.763 98 L CB -0.230 41.903 42.059 0.123 0.000 0.908 98 L HN 0.597 nan 8.230 nan 0.000 0.437 99 A N -0.685 122.160 122.820 0.041 0.000 2.350 99 A HA 0.772 5.092 4.320 -0.000 0.000 0.324 99 A C -0.433 177.160 177.584 0.014 0.000 1.118 99 A CA -0.332 51.721 52.037 0.025 0.000 0.783 99 A CB 1.112 20.128 19.000 0.027 0.000 1.236 99 A HN 0.086 nan 8.150 nan 0.000 0.457 100 A N 0.392 123.220 122.820 0.013 0.000 2.269 100 A HA 0.597 4.917 4.320 -0.000 0.000 0.319 100 A C 0.920 178.512 177.584 0.013 0.000 1.110 100 A CA -0.364 51.679 52.037 0.010 0.000 0.847 100 A CB 0.294 19.301 19.000 0.011 0.000 1.161 100 A HN 0.884 nan 8.150 nan 0.000 0.497 101 E N -0.004 120.204 120.200 0.014 0.000 2.114 101 E HA -0.211 4.138 4.350 -0.000 0.000 0.199 101 E C 1.705 178.324 176.600 0.030 0.000 1.008 101 E CA 2.267 58.681 56.400 0.023 0.000 0.810 101 E CB -0.222 29.492 29.700 0.024 0.000 0.739 101 E HN 0.871 nan 8.360 nan 0.000 0.456 102 T N -1.212 113.357 114.554 0.026 0.000 3.107 102 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 102 T C 0.413 175.128 174.700 0.026 0.000 1.096 102 T CA -0.301 61.816 62.100 0.028 0.000 1.012 102 T CB 0.174 69.055 68.868 0.022 0.000 0.977 102 T HN -0.172 nan 8.240 nan 0.000 0.527 103 D N 2.918 123.332 120.400 0.023 0.000 2.341 103 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 103 D C -0.093 176.219 176.300 0.021 0.000 1.106 103 D CA -0.151 53.860 54.000 0.018 0.000 0.905 103 D CB 0.593 41.401 40.800 0.013 0.000 1.202 103 D HN 0.207 nan 8.370 nan 0.000 0.426 104 N N 1.296 120.002 118.700 0.011 0.000 2.488 104 N HA 0.256 4.996 4.740 -0.000 0.000 0.274 104 N C -0.203 175.304 175.510 -0.006 0.000 1.111 104 N CA -0.069 52.985 53.050 0.006 0.000 0.974 104 N CB 1.216 39.693 38.487 -0.016 0.000 1.089 104 N HN 0.297 nan 8.380 nan 0.000 0.465 105 I N 2.614 123.189 120.570 0.009 0.000 2.362 105 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 105 I C -0.567 175.533 176.117 -0.027 0.000 0.994 105 I CA -0.780 60.516 61.300 -0.007 0.000 1.158 105 I CB 1.237 39.256 38.000 0.030 0.000 1.315 105 I HN 0.130 nan 8.210 nan 0.000 0.451 106 L N 8.005 129.181 121.223 -0.079 0.000 2.314 106 L HA 0.287 4.626 4.340 -0.000 0.000 0.275 106 L C -0.129 176.693 176.870 -0.079 0.000 1.068 106 L CA -0.260 54.527 54.840 -0.088 0.000 0.894 106 L CB 0.866 42.859 42.059 -0.110 0.000 1.275 106 L HN 0.272 nan 8.230 nan 0.000 0.432 107 V N 2.332 122.241 119.914 -0.008 0.000 2.439 107 V HA 0.149 4.269 4.120 -0.000 0.000 0.271 107 V C -0.149 175.993 176.094 0.080 0.000 1.040 107 V CA -0.332 61.980 62.300 0.020 0.000 1.002 107 V CB 0.244 32.102 31.823 0.058 0.000 1.000 107 V HN 0.633 nan 8.190 nan 0.000 0.477 108 H N 2.989 122.030 119.070 -0.048 0.000 2.637 108 H HA 0.434 4.990 4.556 -0.000 0.000 0.363 108 H C -0.511 174.831 175.328 0.022 0.000 1.131 108 H CA -0.816 55.244 56.048 0.020 0.000 1.183 108 H CB 1.455 31.274 29.762 0.096 0.000 1.637 108 H HN 0.620 nan 8.280 nan 0.000 0.531 109 D N 2.959 123.063 120.400 -0.493 0.000 2.458 109 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 109 D C 0.727 176.875 176.300 -0.254 0.000 1.146 109 D CA 0.652 54.459 54.000 -0.322 0.000 0.877 109 D CB 1.351 41.966 40.800 -0.307 0.000 1.176 109 D HN 0.739 nan 8.370 nan 0.000 0.461 110 A N 2.654 125.423 122.820 -0.084 0.000 2.066 110 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 110 A C 1.710 179.296 177.584 0.003 0.000 1.157 110 A CA 1.389 53.426 52.037 0.000 0.000 0.670 110 A CB 0.005 18.999 19.000 -0.010 0.000 0.804 110 A HN 0.540 nan 8.150 nan 0.000 0.453 111 A N -0.762 122.033 122.820 -0.043 0.000 2.307 111 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 111 A C 1.135 178.708 177.584 -0.017 0.000 1.228 111 A CA -0.319 51.705 52.037 -0.022 0.000 0.857 111 A CB -0.142 18.837 19.000 -0.035 0.000 0.897 111 A HN 0.370 nan 8.150 nan 0.000 0.495 112 R N 0.461 120.940 120.500 -0.034 0.000 3.785 112 R HA 0.119 4.459 4.340 -0.000 0.000 0.255 112 R C 0.653 177.047 176.300 0.156 0.000 1.485 112 R CA 0.052 56.161 56.100 0.016 0.000 1.555 112 R CB -0.339 29.913 30.300 -0.079 0.000 1.362 112 R HN 0.658 nan 8.270 nan 0.000 0.702 113 C N -2.145 117.208 119.300 0.089 0.000 2.546 113 C HA 0.171 4.631 4.460 -0.000 0.000 0.275 113 C C 1.259 176.268 174.990 0.031 0.000 1.393 113 C CA -0.672 58.397 59.018 0.085 0.000 1.703 113 C CB -1.315 26.464 27.740 0.066 0.000 1.710 113 C HN 0.618 nan 8.230 nan 0.000 0.581 114 C N -0.005 119.309 119.300 0.023 0.000 3.255 114 C HA 0.379 4.839 4.460 -0.000 0.000 0.282 114 C C 0.544 175.529 174.990 -0.008 0.000 1.441 114 C CA -0.560 58.453 59.018 -0.008 0.000 1.785 114 C CB -1.595 26.133 27.740 -0.020 0.000 2.583 114 C HN 0.711 nan 8.230 nan 0.000 0.615 115 L N 4.417 125.642 121.223 0.003 0.000 2.667 115 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 115 L C -2.319 174.507 176.870 -0.073 0.000 1.217 115 L CA -0.247 54.575 54.840 -0.029 0.000 0.935 115 L CB -0.111 41.884 42.059 -0.106 0.000 1.193 115 L HN 0.056 nan 8.230 nan 0.000 0.493 116 P HA 0.077 nan 4.420 nan 0.000 0.271 116 P C 0.448 177.718 177.300 -0.049 0.000 1.216 116 P CA -0.088 62.988 63.100 -0.039 0.000 0.776 116 P CB 1.041 32.731 31.700 -0.016 0.000 0.881 117 S N 2.041 117.725 115.700 -0.027 0.000 2.400 117 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 117 S C 1.618 176.266 174.600 0.080 0.000 1.025 117 S CA 1.599 59.821 58.200 0.036 0.000 0.993 117 S CB -0.607 62.618 63.200 0.041 0.000 0.808 117 S HN 0.510 nan 8.310 nan 0.000 0.478 118 E N 0.145 120.366 120.200 0.035 0.000 2.208 118 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 118 E C 2.123 178.741 176.600 0.029 0.000 0.988 118 E CA 0.768 57.191 56.400 0.038 0.000 0.828 118 E CB -0.289 29.422 29.700 0.017 0.000 0.763 118 E HN 0.703 nan 8.360 nan 0.000 0.478 119 A N 0.458 123.281 122.820 0.006 0.000 1.897 119 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 119 A C 2.027 179.594 177.584 -0.029 0.000 1.181 119 A CA 0.749 52.784 52.037 -0.003 0.000 0.620 119 A CB -0.462 18.537 19.000 -0.002 0.000 0.821 119 A HN 0.320 nan 8.150 nan 0.000 0.443 120 L N -0.022 121.154 121.223 -0.080 0.000 2.079 120 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 120 L C 2.596 179.387 176.870 -0.132 0.000 1.081 120 L CA 2.158 56.889 54.840 -0.181 0.000 0.752 120 L CB -0.798 41.012 42.059 -0.414 0.000 0.896 120 L HN 0.347 nan 8.230 nan 0.000 0.433 121 A N -0.574 122.263 122.820 0.028 0.000 1.858 121 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 121 A C 2.455 180.064 177.584 0.042 0.000 1.190 121 A CA 1.634 53.742 52.037 0.118 0.000 0.617 121 A CB -0.609 18.495 19.000 0.174 0.000 0.827 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 R N -1.179 119.337 120.500 0.026 0.000 2.113 122 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 122 R C 2.153 178.451 176.300 -0.003 0.000 1.142 122 R CA 1.795 57.904 56.100 0.015 0.000 0.953 122 R CB -0.700 29.610 30.300 0.017 0.000 0.860 122 R HN 0.516 nan 8.270 nan 0.000 0.438 123 L N 1.006 122.217 121.223 -0.019 0.000 1.989 123 L HA -0.164 4.175 4.340 -0.000 0.000 0.211 123 L C 2.096 178.939 176.870 -0.045 0.000 1.071 123 L CA 1.709 56.524 54.840 -0.041 0.000 0.749 123 L CB -0.354 41.674 42.059 -0.052 0.000 0.890 123 L HN 0.136 nan 8.230 nan 0.000 0.431 124 I N -0.623 119.924 120.570 -0.038 0.000 2.226 124 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 124 I C 2.481 178.594 176.117 -0.008 0.000 1.100 124 I CA 1.308 62.592 61.300 -0.027 0.000 1.374 124 I CB -0.267 37.725 38.000 -0.015 0.000 1.057 124 I HN 0.368 nan 8.210 nan 0.000 0.413 125 E N 1.082 121.285 120.200 0.005 0.000 2.047 125 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 125 E C 2.096 178.694 176.600 -0.003 0.000 0.987 125 E CA 1.713 58.118 56.400 0.009 0.000 0.799 125 E CB -0.079 29.632 29.700 0.017 0.000 0.752 125 E HN 0.473 nan 8.360 nan 0.000 0.449 126 Q N -1.355 118.439 119.800 -0.011 0.000 2.354 126 Q HA 0.240 4.580 4.340 -0.000 0.000 0.203 126 Q C 1.415 177.396 176.000 -0.031 0.000 0.933 126 Q CA 0.883 56.675 55.803 -0.017 0.000 0.901 126 Q CB 0.478 29.207 28.738 -0.015 0.000 1.007 126 Q HN 0.323 nan 8.270 nan 0.000 0.495 127 A N -0.285 122.507 122.820 -0.046 0.000 2.287 127 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 127 A C 1.932 179.483 177.584 -0.056 0.000 1.228 127 A CA 0.512 52.509 52.037 -0.066 0.000 0.939 127 A CB -0.028 18.903 19.000 -0.114 0.000 0.992 127 A HN 0.352 nan 8.150 nan 0.000 0.502 128 G N 0.408 109.183 108.800 -0.042 0.000 2.448 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 128 G C 0.869 175.761 174.900 -0.013 0.000 1.127 128 G CA 0.962 46.045 45.100 -0.028 0.000 0.766 128 G HN 0.451 nan 8.290 nan 0.000 0.552 129 N N 0.448 119.143 118.700 -0.009 0.000 2.234 129 N HA 0.346 5.086 4.740 -0.000 0.000 0.227 129 N C -0.139 175.371 175.510 0.000 0.000 1.151 129 N CA 0.084 53.134 53.050 -0.001 0.000 0.865 129 N CB 1.182 39.670 38.487 0.001 0.000 1.066 129 N HN 0.258 nan 8.380 nan 0.000 0.515 130 A N -0.064 122.755 122.820 -0.002 0.000 2.291 130 A HA 0.708 5.028 4.320 -0.000 0.000 0.311 130 A C 1.141 178.737 177.584 0.019 0.000 1.224 130 A CA -0.522 51.518 52.037 0.004 0.000 0.821 130 A CB 0.977 19.974 19.000 -0.005 0.000 1.172 130 A HN 0.119 nan 8.150 nan 0.000 0.494 131 A N 2.071 124.907 122.820 0.026 0.000 1.986 131 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 131 A C 1.724 179.351 177.584 0.072 0.000 1.171 131 A CA 1.863 53.926 52.037 0.043 0.000 0.640 131 A CB -0.284 18.736 19.000 0.034 0.000 0.811 131 A HN 0.879 nan 8.150 nan 0.000 0.451 132 E N -0.036 120.205 120.200 0.068 0.000 2.478 132 E HA 0.248 4.598 4.350 -0.000 0.000 0.198 132 E C 1.100 177.819 176.600 0.199 0.000 1.046 132 E CA 0.823 57.288 56.400 0.108 0.000 0.870 132 E CB -1.118 28.622 29.700 0.068 0.000 0.818 132 E HN 1.072 nan 8.360 nan 0.000 0.527 133 G N 0.041 108.914 108.800 0.121 0.000 2.593 133 G HA2 0.078 4.038 3.960 -0.000 0.000 0.237 133 G HA3 0.078 4.038 3.960 -0.000 0.000 0.237 133 G C 0.162 174.981 174.900 -0.135 0.000 1.312 133 G CA 0.115 45.204 45.100 -0.019 0.000 0.896 133 G HN 1.046 nan 8.290 nan 0.000 0.574 134 G N -1.548 107.009 108.800 -0.405 0.000 2.361 134 G HA2 0.696 4.656 3.960 -0.000 0.000 0.299 134 G HA3 0.696 4.656 3.960 -0.000 0.000 0.299 134 G C -0.704 174.007 174.900 -0.315 0.000 1.544 134 G CA 0.176 45.127 45.100 -0.249 0.000 0.860 134 G HN 2.156 nan 8.290 nan 0.000 0.610 135 I N -1.525 118.938 120.570 -0.179 0.000 2.892 135 I HA 0.775 4.945 4.170 -0.000 0.000 0.306 135 I C -0.640 175.438 176.117 -0.065 0.000 1.078 135 I CA -1.477 59.749 61.300 -0.124 0.000 1.032 135 I CB 2.194 40.163 38.000 -0.051 0.000 1.229 135 I HN 0.446 nan 8.210 nan 0.000 0.435 136 L N 3.862 125.076 121.223 -0.015 0.000 2.349 136 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 136 L C 0.209 177.128 176.870 0.080 0.000 1.115 136 L CA -0.071 54.790 54.840 0.034 0.000 0.820 136 L CB 1.243 43.331 42.059 0.049 0.000 1.135 136 L HN 0.933 nan 8.230 nan 0.000 0.445 137 A N 3.173 126.087 122.820 0.156 0.000 2.610 137 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 137 A C -1.212 176.631 177.584 0.431 0.000 1.086 137 A CA -0.514 51.690 52.037 0.278 0.000 0.677 137 A CB 2.053 21.214 19.000 0.268 0.000 1.278 137 A HN 0.496 nan 8.150 nan 0.000 0.414 138 V N -1.578 118.533 119.914 0.329 0.000 2.638 138 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 138 V C -3.144 172.845 176.094 -0.174 0.000 1.052 138 V CA -2.549 59.799 62.300 0.080 0.000 0.885 138 V CB 1.526 33.356 31.823 0.012 0.000 0.999 138 V HN 0.613 nan 8.190 nan 0.000 0.424 139 P HA 0.110 nan 4.420 nan 0.000 0.265 139 P C -0.081 176.987 177.300 -0.386 0.000 1.193 139 P CA 0.113 62.681 63.100 -0.887 0.000 0.765 139 P CB 0.563 31.694 31.700 -0.949 0.000 0.823 140 V N 3.327 123.071 119.914 -0.283 0.000 2.377 140 V HA 0.080 4.200 4.120 -0.000 0.000 0.254 140 V C 1.575 177.590 176.094 -0.131 0.000 1.060 140 V CA 0.839 63.058 62.300 -0.135 0.000 1.068 140 V CB -0.532 31.252 31.823 -0.065 0.000 1.113 140 V HN 0.697 nan 8.190 nan 0.000 0.484 141 A N 3.652 126.404 122.820 -0.115 0.000 2.021 141 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 141 A C 0.843 178.390 177.584 -0.062 0.000 1.163 141 A CA 0.485 52.465 52.037 -0.094 0.000 0.676 141 A CB -0.041 18.905 19.000 -0.089 0.000 0.818 141 A HN 0.681 nan 8.150 nan 0.000 0.453 142 D N 0.407 120.779 120.400 -0.047 0.000 2.193 142 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 142 D C -0.153 176.131 176.300 -0.026 0.000 1.034 142 D CA 0.057 54.038 54.000 -0.032 0.000 0.902 142 D CB 0.874 41.659 40.800 -0.025 0.000 1.182 142 D HN 0.017 nan 8.370 nan 0.000 0.436 143 T N 1.358 115.900 114.554 -0.020 0.000 2.946 143 T HA 0.083 4.433 4.350 -0.000 0.000 0.312 143 T C 0.530 175.223 174.700 -0.011 0.000 1.066 143 T CA 0.153 62.244 62.100 -0.015 0.000 1.138 143 T CB 0.152 69.013 68.868 -0.012 0.000 1.014 143 T HN 0.092 nan 8.240 nan 0.000 0.544 144 L N 3.626 124.845 121.223 -0.007 0.000 2.325 144 L HA 0.542 4.881 4.340 -0.000 0.000 0.278 144 L C 0.248 177.117 176.870 -0.001 0.000 1.023 144 L CA -0.909 53.929 54.840 -0.003 0.000 0.811 144 L CB 1.124 43.183 42.059 0.001 0.000 1.249 144 L HN 0.383 nan 8.230 nan 0.000 0.431 145 K N 3.101 123.501 120.400 -0.000 0.000 2.422 145 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 145 K C -0.995 175.606 176.600 0.002 0.000 0.933 145 K CA -0.755 55.532 56.287 -0.000 0.000 0.798 145 K CB 2.709 35.209 32.500 -0.002 0.000 1.238 145 K HN 0.474 nan 8.250 nan 0.000 0.428 146 R N 0.910 121.411 120.500 0.002 0.000 2.349 146 R HA 0.556 4.896 4.340 -0.000 0.000 0.299 146 R C -0.814 175.486 176.300 0.002 0.000 1.027 146 R CA -0.296 55.806 56.100 0.003 0.000 0.958 146 R CB 1.113 31.415 30.300 0.003 0.000 1.047 146 R HN 0.757 nan 8.270 nan 0.000 0.468 147 A N 3.348 126.169 122.820 0.002 0.000 2.337 147 A HA 0.340 4.660 4.320 -0.000 0.000 0.329 147 A C -0.368 177.216 177.584 0.001 0.000 1.146 147 A CA -0.609 51.428 52.037 0.001 0.000 0.800 147 A CB 1.478 20.479 19.000 0.001 0.000 1.220 147 A HN 0.963 nan 8.150 nan 0.000 0.472 148 E N 0.645 120.845 120.200 0.001 0.000 3.018 148 E HA 0.216 4.566 4.350 -0.000 0.000 0.293 148 E C -0.082 176.518 176.600 0.000 0.000 0.886 148 E CA -0.059 56.341 56.400 0.001 0.000 1.132 148 E CB 0.557 30.258 29.700 0.000 0.000 2.610 148 E HN 0.507 nan 8.360 nan 0.000 0.572 149 S N 0.034 115.734 115.700 -0.000 0.000 2.979 149 S HA 0.347 4.817 4.470 -0.000 0.000 0.210 149 S C 0.171 174.771 174.600 -0.001 0.000 1.364 149 S CA 0.476 58.676 58.200 -0.000 0.000 1.208 149 S CB 0.469 63.668 63.200 -0.000 0.000 1.167 149 S HN 0.663 nan 8.310 nan 0.000 0.519 150 G N 1.880 110.680 108.800 -0.001 0.000 2.141 150 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 150 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 150 G C -0.244 174.655 174.900 -0.002 0.000 0.982 150 G CA -0.052 45.047 45.100 -0.001 0.000 0.662 150 G HN 0.586 nan 8.290 nan 0.000 0.527 151 Q N -0.743 119.056 119.800 -0.001 0.000 2.458 151 Q HA 0.769 5.109 4.340 -0.000 0.000 0.282 151 Q C -0.047 175.952 176.000 -0.001 0.000 1.106 151 Q CA -1.225 54.577 55.803 -0.002 0.000 0.814 151 Q CB 1.852 30.589 28.738 -0.001 0.000 1.425 151 Q HN 0.264 nan 8.270 nan 0.000 0.437 152 I N 1.892 122.461 120.570 -0.001 0.000 2.396 152 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 152 I C 0.672 176.788 176.117 -0.001 0.000 1.056 152 I CA 0.067 61.366 61.300 -0.001 0.000 1.365 152 I CB 0.965 38.964 38.000 -0.002 0.000 1.407 152 I HN 0.855 nan 8.210 nan 0.000 0.509 153 S N 4.390 120.090 115.700 0.000 0.000 2.523 153 S HA 0.590 5.059 4.470 -0.000 0.000 0.217 153 S C 0.355 174.955 174.600 0.001 0.000 0.996 153 S CA 0.011 58.211 58.200 0.000 0.000 0.921 153 S CB 0.570 63.770 63.200 0.001 0.000 0.829 153 S HN 0.765 nan 8.310 nan 0.000 0.495 154 A N 0.141 122.962 122.820 0.001 0.000 2.581 154 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 154 A C -0.897 176.688 177.584 0.001 0.000 1.035 154 A CA -0.648 51.390 52.037 0.001 0.000 0.684 154 A CB 0.396 19.397 19.000 0.002 0.000 1.282 154 A HN 0.059 nan 8.150 nan 0.000 0.417 155 T N 1.850 116.405 114.554 0.001 0.000 2.770 155 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 155 T C 0.204 174.905 174.700 0.002 0.000 0.997 155 T CA 0.126 62.226 62.100 0.000 0.000 0.949 155 T CB 0.462 69.330 68.868 -0.001 0.000 0.941 155 T HN 1.748 nan 8.240 nan 0.000 0.457 156 V N 1.940 121.856 119.914 0.003 0.000 2.743 156 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 156 V C 0.076 176.173 176.094 0.005 0.000 1.057 156 V CA -0.919 61.385 62.300 0.006 0.000 1.006 156 V CB 1.500 33.328 31.823 0.008 0.000 1.024 156 V HN 0.670 nan 8.190 nan 0.000 0.473 157 D N 3.265 123.670 120.400 0.008 0.000 2.390 157 D HA 0.242 4.881 4.640 -0.000 0.000 0.249 157 D C 0.932 177.238 176.300 0.011 0.000 1.144 157 D CA -0.267 53.737 54.000 0.008 0.000 0.880 157 D CB 0.973 41.779 40.800 0.010 0.000 1.182 157 D HN 0.770 nan 8.370 nan 0.000 0.451 158 R N 2.271 122.774 120.500 0.005 0.000 2.468 158 R HA 0.119 4.459 4.340 -0.000 0.000 0.280 158 R C -0.068 176.235 176.300 0.005 0.000 0.963 158 R CA -0.439 55.663 56.100 0.004 0.000 1.083 158 R CB -1.225 29.069 30.300 -0.009 0.000 1.200 158 R HN 0.210 nan 8.270 nan 0.000 0.541 159 S N 0.709 116.416 115.700 0.011 0.000 2.546 159 S HA 0.317 4.787 4.470 -0.000 0.000 0.290 159 S C 1.093 175.721 174.600 0.048 0.000 1.262 159 S CA 1.036 59.247 58.200 0.018 0.000 1.083 159 S CB -0.243 62.968 63.200 0.019 0.000 0.859 159 S HN 0.786 nan 8.310 nan 0.000 0.495 160 G N 3.744 112.581 108.800 0.061 0.000 2.179 160 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.257 160 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.257 160 G C -0.044 174.994 174.900 0.230 0.000 1.010 160 G CA 0.581 45.769 45.100 0.147 0.000 0.736 160 G HN 0.719 nan 8.290 nan 0.000 0.513 161 L N -1.562 119.745 121.223 0.140 0.000 2.344 161 L HA 0.841 5.181 4.340 -0.000 0.000 0.272 161 L C 0.055 177.028 176.870 0.171 0.000 1.035 161 L CA -1.090 53.866 54.840 0.193 0.000 0.807 161 L CB 1.171 43.284 42.059 0.091 0.000 1.237 161 L HN 0.150 nan 8.230 nan 0.000 0.442 162 W N 0.459 121.765 121.300 0.010 0.000 3.033 162 W HA 0.472 5.131 4.660 -0.000 0.000 0.336 162 W C -0.634 175.892 176.519 0.011 0.000 1.173 162 W CA -0.398 56.953 57.345 0.010 0.000 1.185 162 W CB 1.511 30.978 29.460 0.013 0.000 1.425 162 W HN 0.269 nan 8.180 nan 0.000 0.536 163 Q N 1.508 121.455 119.800 0.246 0.000 2.293 163 Q HA 0.700 5.040 4.340 -0.000 0.000 0.261 163 Q C -0.302 175.798 176.000 0.168 0.000 0.960 163 Q CA -0.660 55.234 55.803 0.152 0.000 0.882 163 Q CB 1.971 30.759 28.738 0.083 0.000 1.275 163 Q HN 0.532 nan 8.270 nan 0.000 0.445 164 A N 3.219 126.113 122.820 0.123 0.000 2.327 164 A HA 0.388 4.708 4.320 -0.000 0.000 0.283 164 A C -0.308 177.321 177.584 0.076 0.000 1.127 164 A CA -0.191 51.907 52.037 0.101 0.000 0.810 164 A CB 0.689 19.734 19.000 0.076 0.000 1.066 164 A HN 0.797 nan 8.150 nan 0.000 0.492 165 Q N -0.433 119.412 119.800 0.074 0.000 3.184 165 Q HA 0.723 5.063 4.340 -0.000 0.000 0.236 165 Q C -0.347 175.686 176.000 0.055 0.000 1.038 165 Q CA -0.629 55.209 55.803 0.058 0.000 0.857 165 Q CB 1.461 30.242 28.738 0.071 0.000 1.957 165 Q HN 0.865 nan 8.270 nan 0.000 0.453 166 T N -2.150 112.447 114.554 0.071 0.000 2.864 166 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 166 T C -2.861 171.999 174.700 0.266 0.000 1.166 166 T CA -2.141 60.030 62.100 0.118 0.000 1.007 166 T CB 1.660 70.554 68.868 0.042 0.000 1.219 166 T HN 0.140 nan 8.240 nan 0.000 0.506 167 P HA 0.272 nan 4.420 nan 0.000 0.272 167 P C -0.872 176.457 177.300 0.048 0.000 1.230 167 P CA -0.438 62.794 63.100 0.219 0.000 0.788 167 P CB 0.288 32.089 31.700 0.168 0.000 0.949 168 Q N 1.326 121.132 119.800 0.010 0.000 2.394 168 Q HA 0.354 4.694 4.340 -0.000 0.000 0.259 168 Q C -0.896 174.941 176.000 -0.272 0.000 1.021 168 Q CA -0.963 54.775 55.803 -0.108 0.000 0.805 168 Q CB 1.236 30.005 28.738 0.051 0.000 1.226 168 Q HN 0.311 nan 8.270 nan 0.000 0.476 169 L N 3.871 124.803 121.223 -0.485 0.000 2.260 169 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 169 L C -1.703 174.719 176.870 -0.748 0.000 1.057 169 L CA 0.058 54.626 54.840 -0.452 0.000 0.811 169 L CB -0.370 41.529 42.059 -0.268 0.000 1.184 169 L HN 0.416 nan 8.230 nan 0.000 0.429 170 F N 1.851 121.799 119.950 -0.003 0.000 2.613 170 F HA 0.449 4.976 4.527 -0.000 0.000 0.310 170 F C 0.253 176.055 175.800 0.003 0.000 1.085 170 F CA -0.847 57.153 58.000 -0.000 0.000 0.945 170 F CB 1.573 40.575 39.000 0.004 0.000 1.298 170 F HN 0.410 nan 8.300 nan 0.000 0.455 171 Q N 1.003 120.930 119.800 0.212 0.000 2.349 171 Q HA 0.186 4.526 4.340 -0.000 0.000 0.287 171 Q C 0.969 177.039 176.000 0.117 0.000 1.044 171 Q CA 0.378 56.253 55.803 0.120 0.000 0.918 171 Q CB 1.125 29.920 28.738 0.095 0.000 1.242 171 Q HN 0.882 nan 8.270 nan 0.000 0.405 172 A N 3.151 126.019 122.820 0.080 0.000 1.883 172 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 172 A C 1.969 179.604 177.584 0.086 0.000 1.186 172 A CA 1.995 54.076 52.037 0.072 0.000 0.624 172 A CB -1.227 17.796 19.000 0.038 0.000 0.822 172 A HN 0.971 nan 8.150 nan 0.000 0.444 173 G N -0.530 108.313 108.800 0.073 0.000 2.422 173 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.218 173 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.218 173 G C 1.484 176.434 174.900 0.084 0.000 1.146 173 G CA 1.238 46.390 45.100 0.087 0.000 0.769 173 G HN 0.512 nan 8.290 nan 0.000 0.547 174 L N -0.002 121.258 121.223 0.061 0.000 2.056 174 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 174 L C 2.470 179.330 176.870 -0.016 0.000 1.078 174 L CA 1.415 56.266 54.840 0.018 0.000 0.749 174 L CB -0.519 41.556 42.059 0.026 0.000 0.901 174 L HN 0.181 nan 8.230 nan 0.000 0.433 175 L N -1.002 120.239 121.223 0.030 0.000 2.056 175 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 175 L C 2.556 179.458 176.870 0.054 0.000 1.078 175 L CA 1.988 56.832 54.840 0.006 0.000 0.749 175 L CB -0.880 41.237 42.059 0.097 0.000 0.901 175 L HN 0.519 nan 8.230 nan 0.000 0.433 176 H N -0.697 118.368 119.070 -0.008 0.000 2.319 176 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 176 H C 2.532 177.846 175.328 -0.023 0.000 1.092 176 H CA 2.255 58.298 56.048 -0.007 0.000 1.302 176 H CB -0.062 29.703 29.762 0.003 0.000 1.373 176 H HN 0.180 nan 8.280 nan 0.000 0.497 177 R N 0.191 120.648 120.500 -0.072 0.000 2.080 177 R HA -0.039 4.301 4.340 -0.000 0.000 0.236 177 R C 2.632 178.847 176.300 -0.141 0.000 1.137 177 R CA 1.534 57.542 56.100 -0.153 0.000 0.943 177 R CB -1.443 28.813 30.300 -0.073 0.000 0.846 177 R HN 0.591 nan 8.270 nan 0.000 0.431 178 A N 0.656 123.408 122.820 -0.114 0.000 1.940 178 A HA 0.018 4.337 4.320 -0.000 0.000 0.219 178 A C 2.404 179.923 177.584 -0.108 0.000 1.176 178 A CA 1.845 53.808 52.037 -0.124 0.000 0.631 178 A CB -0.480 18.415 19.000 -0.175 0.000 0.814 178 A HN 0.531 nan 8.150 nan 0.000 0.446 179 L N -1.325 119.841 121.223 -0.094 0.000 2.492 179 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 179 L C 1.515 178.339 176.870 -0.077 0.000 1.132 179 L CA 0.090 54.890 54.840 -0.065 0.000 0.850 179 L CB -0.523 41.523 42.059 -0.020 0.000 0.966 179 L HN 0.430 nan 8.230 nan 0.000 0.454 188 T N 0.114 114.668 114.554 0.000 0.000 3.571 188 T HA 0.418 4.768 4.350 -0.000 0.000 0.217 188 T C 0.535 175.243 174.700 0.013 0.000 0.925 188 T CA 1.020 63.124 62.100 0.007 0.000 1.376 188 T CB -0.281 68.594 68.868 0.012 0.000 1.375 188 T HN 1.404 nan 8.240 nan 0.000 0.404 189 D N 1.153 121.566 120.400 0.022 0.000 2.432 189 D HA 0.291 4.931 4.640 -0.000 0.000 0.258 189 D C 0.836 177.162 176.300 0.043 0.000 1.146 189 D CA -0.561 53.462 54.000 0.038 0.000 1.015 189 D CB 0.855 41.687 40.800 0.052 0.000 1.107 189 D HN 0.157 nan 8.370 nan 0.000 0.529 190 E N 0.193 120.441 120.200 0.080 0.000 2.070 190 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 190 E C 1.979 178.592 176.600 0.022 0.000 1.004 190 E CA 2.304 58.754 56.400 0.082 0.000 0.805 190 E CB -0.700 29.140 29.700 0.232 0.000 0.744 190 E HN 0.587 nan 8.360 nan 0.000 0.451 191 A N 0.829 123.751 122.820 0.170 0.000 1.892 191 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 191 A C 2.355 179.930 177.584 -0.016 0.000 1.188 191 A CA 2.635 54.758 52.037 0.143 0.000 0.631 191 A CB -1.127 18.015 19.000 0.236 0.000 0.822 191 A HN 0.383 nan 8.150 nan 0.000 0.447 192 S N 0.127 115.826 115.700 -0.003 0.000 2.400 192 S HA -0.005 4.464 4.470 -0.000 0.000 0.232 192 S C 2.035 176.599 174.600 -0.060 0.000 1.025 192 S CA 1.488 59.674 58.200 -0.023 0.000 0.993 192 S CB -0.689 62.507 63.200 -0.006 0.000 0.808 192 S HN 0.986 nan 8.310 nan 0.000 0.478 193 A N 1.285 124.054 122.820 -0.084 0.000 1.898 193 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 193 A C 2.406 179.893 177.584 -0.161 0.000 1.181 193 A CA 1.511 53.483 52.037 -0.108 0.000 0.620 193 A CB -0.981 17.954 19.000 -0.108 0.000 0.819 193 A HN 0.468 nan 8.150 nan 0.000 0.442 194 V N 0.078 119.838 119.914 -0.258 0.000 2.453 194 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 194 V C 2.317 178.307 176.094 -0.174 0.000 1.048 194 V CA 2.137 64.245 62.300 -0.319 0.000 1.049 194 V CB -0.795 30.609 31.823 -0.698 0.000 0.672 194 V HN 0.640 nan 8.190 nan 0.000 0.457 195 E N 0.076 120.206 120.200 -0.116 0.000 2.110 195 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 195 E C 2.159 178.726 176.600 -0.055 0.000 0.988 195 E CA 1.065 57.428 56.400 -0.061 0.000 0.804 195 E CB -0.160 29.518 29.700 -0.035 0.000 0.745 195 E HN 0.550 nan 8.360 nan 0.000 0.458 196 K N 0.114 120.477 120.400 -0.062 0.000 2.360 196 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 196 K C 1.075 177.644 176.600 -0.051 0.000 1.046 196 K CA 0.413 56.670 56.287 -0.051 0.000 0.945 196 K CB 0.152 32.621 32.500 -0.052 0.000 0.750 196 K HN 0.033 nan 8.250 nan 0.000 0.464 197 L N -0.129 121.056 121.223 -0.063 0.000 2.612 197 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 197 L C 1.063 177.907 176.870 -0.043 0.000 1.140 197 L CA 0.883 55.688 54.840 -0.057 0.000 0.896 197 L CB -0.409 41.607 42.059 -0.072 0.000 1.065 197 L HN 0.409 nan 8.230 nan 0.000 0.447 198 G N -0.705 108.072 108.800 -0.038 0.000 2.136 198 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 198 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 198 G C 0.255 175.141 174.900 -0.023 0.000 0.989 198 G CA 0.295 45.379 45.100 -0.027 0.000 0.682 198 G HN 0.148 nan 8.290 nan 0.000 0.522 199 V N 0.209 120.103 119.914 -0.032 0.000 2.481 199 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 199 V C 0.790 176.879 176.094 -0.008 0.000 1.042 199 V CA -0.562 61.727 62.300 -0.019 0.000 0.928 199 V CB 1.589 33.394 31.823 -0.029 0.000 0.986 199 V HN 0.322 nan 8.190 nan 0.000 0.462 200 R N 4.601 125.105 120.500 0.008 0.000 2.287 200 R HA 0.389 4.729 4.340 -0.000 0.000 0.316 200 R C -2.609 173.709 176.300 0.031 0.000 1.050 200 R CA -1.602 54.504 56.100 0.010 0.000 0.983 200 R CB 1.109 31.405 30.300 -0.007 0.000 1.140 200 R HN 0.509 nan 8.270 nan 0.000 0.528 201 P HA -0.026 nan 4.420 nan 0.000 0.268 201 P C -0.182 177.116 177.300 -0.003 0.000 1.205 201 P CA -0.034 63.138 63.100 0.119 0.000 0.771 201 P CB 0.666 32.537 31.700 0.284 0.000 0.858 202 L N 2.412 123.609 121.223 -0.043 0.000 2.452 202 L HA 0.169 4.509 4.340 -0.000 0.000 0.267 202 L C 0.540 177.306 176.870 -0.173 0.000 1.188 202 L CA -0.306 54.471 54.840 -0.104 0.000 0.821 202 L CB 0.009 42.017 42.059 -0.086 0.000 1.102 202 L HN 0.224 nan 8.230 nan 0.000 0.470 203 L N 3.459 124.515 121.223 -0.278 0.000 2.276 203 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 203 L C -0.629 176.071 176.870 -0.284 0.000 1.024 203 L CA -0.305 54.280 54.840 -0.425 0.000 0.826 203 L CB 1.231 42.693 42.059 -0.994 0.000 1.211 203 L HN 0.357 nan 8.230 nan 0.000 0.422 204 I N 2.641 123.132 120.570 -0.131 0.000 2.412 204 I HA 0.201 4.371 4.170 -0.000 0.000 0.296 204 I C 0.300 176.473 176.117 0.093 0.000 0.987 204 I CA -0.546 60.743 61.300 -0.018 0.000 1.180 204 I CB 1.573 39.558 38.000 -0.025 0.000 1.340 204 I HN 0.458 nan 8.210 nan 0.000 0.455 205 Q N 4.003 123.898 119.800 0.160 0.000 2.264 205 Q HA 0.238 4.578 4.340 -0.000 0.000 0.296 205 Q C 0.401 176.477 176.000 0.127 0.000 1.103 205 Q CA 0.645 56.571 55.803 0.205 0.000 0.967 205 Q CB 0.401 29.229 28.738 0.150 0.000 1.090 205 Q HN 0.833 nan 8.270 nan 0.000 0.379 206 G N 2.928 111.812 108.800 0.141 0.000 2.783 206 G HA2 0.285 4.245 3.960 -0.000 0.000 0.182 206 G HA3 0.285 4.245 3.960 -0.000 0.000 0.182 206 G C -0.815 174.121 174.900 0.061 0.000 1.516 206 G CA 0.010 45.164 45.100 0.091 0.000 1.079 206 G HN 0.723 nan 8.290 nan 0.000 0.573 207 D N -2.574 117.855 120.400 0.048 0.000 2.769 207 D HA 0.363 5.003 4.640 -0.000 0.000 0.219 207 D C 0.874 177.187 176.300 0.022 0.000 1.245 207 D CA 0.021 54.037 54.000 0.028 0.000 0.801 207 D CB 1.866 42.678 40.800 0.020 0.000 1.598 207 D HN 0.386 nan 8.370 nan 0.000 0.485 208 A N 3.244 126.070 122.820 0.011 0.000 2.070 208 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 208 A C 1.826 179.416 177.584 0.009 0.000 1.159 208 A CA 1.139 53.180 52.037 0.007 0.000 0.656 208 A CB -0.199 18.800 19.000 -0.000 0.000 0.800 208 A HN 0.604 nan 8.150 nan 0.000 0.453 209 R N -0.623 119.881 120.500 0.007 0.000 2.189 209 R HA -0.064 4.275 4.340 -0.000 0.000 0.218 209 R C 0.690 176.995 176.300 0.009 0.000 1.074 209 R CA 0.943 57.045 56.100 0.004 0.000 0.991 209 R CB -0.339 29.960 30.300 -0.002 0.000 0.883 209 R HN 0.458 nan 8.270 nan 0.000 0.457 210 N N 1.617 120.329 118.700 0.020 0.000 2.906 210 N HA 0.006 4.746 4.740 -0.000 0.000 0.282 210 N C -0.836 174.692 175.510 0.031 0.000 1.293 210 N CA -0.177 52.895 53.050 0.036 0.000 1.059 210 N CB -0.101 38.418 38.487 0.054 0.000 1.388 210 N HN 0.041 nan 8.380 nan 0.000 0.533 211 L N -1.871 119.362 121.223 0.017 0.000 2.399 211 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 211 L C 0.420 177.291 176.870 0.002 0.000 1.114 211 L CA -0.531 54.315 54.840 0.010 0.000 0.804 211 L CB 0.451 42.515 42.059 0.008 0.000 1.146 211 L HN -0.051 nan 8.230 nan 0.000 0.451 212 K N 2.233 122.630 120.400 -0.006 0.000 2.267 212 K HA 0.331 4.651 4.320 -0.000 0.000 0.282 212 K C -0.720 175.873 176.600 -0.012 0.000 1.078 212 K CA -0.798 55.478 56.287 -0.019 0.000 0.903 212 K CB 0.714 33.198 32.500 -0.027 0.000 1.111 212 K HN 0.740 nan 8.250 nan 0.000 0.475 213 L N 6.177 127.392 121.223 -0.013 0.000 2.536 213 L HA 0.078 4.418 4.340 -0.000 0.000 0.282 213 L C 0.618 177.482 176.870 -0.010 0.000 1.147 213 L CA 0.984 55.819 54.840 -0.009 0.000 0.936 213 L CB 0.109 42.162 42.059 -0.009 0.000 1.279 213 L HN 0.826 nan 8.230 nan 0.000 0.461 214 T N 0.527 115.077 114.554 -0.007 0.000 2.954 214 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 214 T C 0.395 175.093 174.700 -0.003 0.000 0.983 214 T CA 0.116 62.211 62.100 -0.008 0.000 0.941 214 T CB 0.024 68.887 68.868 -0.009 0.000 1.141 214 T HN 0.622 nan 8.240 nan 0.000 0.500 215 Q N 0.695 120.496 119.800 0.002 0.000 2.394 215 Q HA 0.542 4.882 4.340 -0.000 0.000 0.273 215 Q C -2.604 173.402 176.000 0.011 0.000 1.089 215 Q CA -2.342 53.464 55.803 0.005 0.000 0.812 215 Q CB 2.061 30.802 28.738 0.004 0.000 1.353 215 Q HN -0.156 nan 8.270 nan 0.000 0.438 216 P HA -0.271 nan 4.420 nan 0.000 0.217 216 P C 1.251 178.568 177.300 0.028 0.000 1.148 216 P CA 1.490 64.602 63.100 0.019 0.000 0.828 216 P CB 0.175 31.884 31.700 0.015 0.000 0.783 217 Q N -0.298 119.515 119.800 0.022 0.000 2.234 217 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 217 Q C 0.861 176.892 176.000 0.051 0.000 0.980 217 Q CA 1.426 57.245 55.803 0.026 0.000 0.869 217 Q CB -0.324 28.421 28.738 0.011 0.000 0.912 217 Q HN 0.243 nan 8.270 nan 0.000 0.436 218 D N -0.641 119.785 120.400 0.045 0.000 2.349 218 D HA 0.048 4.688 4.640 -0.000 0.000 0.215 218 D C 1.348 177.680 176.300 0.052 0.000 1.016 218 D CA 0.683 54.713 54.000 0.049 0.000 0.870 218 D CB 0.205 41.020 40.800 0.024 0.000 0.917 218 D HN 0.345 nan 8.370 nan 0.000 0.524 219 A N 0.269 123.123 122.820 0.057 0.000 1.933 219 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 219 A C 2.064 179.676 177.584 0.046 0.000 1.175 219 A CA 0.900 52.960 52.037 0.039 0.000 0.628 219 A CB -0.826 18.198 19.000 0.041 0.000 0.814 219 A HN 0.311 nan 8.150 nan 0.000 0.444 220 Y N 0.793 121.086 120.300 -0.012 0.000 2.097 220 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 220 Y C 1.988 177.880 175.900 -0.014 0.000 1.152 220 Y CA 2.224 60.317 58.100 -0.011 0.000 1.136 220 Y CB -0.232 38.223 38.460 -0.008 0.000 0.975 220 Y HN 0.293 nan 8.280 nan 0.000 0.498 221 I N -1.314 119.287 120.570 0.053 0.000 2.315 221 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 221 I C 2.183 178.250 176.117 -0.084 0.000 1.117 221 I CA 0.882 62.173 61.300 -0.016 0.000 1.404 221 I CB -0.626 37.415 38.000 0.068 0.000 1.071 221 I HN 0.080 nan 8.210 nan 0.000 0.419 222 V N 1.189 121.063 119.914 -0.066 0.000 2.307 222 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 222 V C 2.735 178.751 176.094 -0.129 0.000 1.045 222 V CA 2.079 64.327 62.300 -0.087 0.000 1.024 222 V CB -0.696 31.084 31.823 -0.072 0.000 0.651 222 V HN 0.394 nan 8.190 nan 0.000 0.449 223 R N 0.026 120.440 120.500 -0.144 0.000 2.117 223 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 223 R C 2.003 178.201 176.300 -0.170 0.000 1.143 223 R CA 1.802 57.812 56.100 -0.151 0.000 0.968 223 R CB -0.711 29.506 30.300 -0.139 0.000 0.863 223 R HN 0.390 nan 8.270 nan 0.000 0.444 224 L N 0.032 121.116 121.223 -0.232 0.000 2.056 224 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 224 L C 2.041 178.838 176.870 -0.121 0.000 1.078 224 L CA 1.611 56.327 54.840 -0.207 0.000 0.749 224 L CB -0.337 41.552 42.059 -0.283 0.000 0.901 224 L HN 0.278 nan 8.230 nan 0.000 0.433 225 L N -1.746 119.415 121.223 -0.104 0.000 2.109 225 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 225 L C 2.359 179.191 176.870 -0.063 0.000 1.086 225 L CA 0.858 55.656 54.840 -0.070 0.000 0.760 225 L CB -0.416 41.607 42.059 -0.059 0.000 0.910 225 L HN 0.254 nan 8.230 nan 0.000 0.437 226 L N -1.302 119.870 121.223 -0.086 0.000 2.027 226 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 226 L C 0.106 176.957 176.870 -0.032 0.000 1.074 226 L CA 0.869 55.667 54.840 -0.071 0.000 0.745 226 L CB -0.192 41.781 42.059 -0.143 0.000 0.898 226 L HN 0.320 nan 8.230 nan 0.000 0.433 227 D N 0.000 120.372 120.400 -0.046 0.000 6.856 227 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 227 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 227 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683