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 3e6m_1_E DATA FIRST_RESID 8 DATA SEQUENCE PKPSFPYGSP GELNSFLPYL LTRITHIWSS ELNQALASEK LPTPKLRLLS DATA SEQUENCE SLSAYGELTV GQLATLGVXE QSTTSRTVDQ LVDEGLAARS ISXXXXRKRT DATA SEQUENCE VVLTRKGKKK LAEISPLIND FHAELVGNVD PDKLQTCIEV LGEILKGKTD DATA SEQUENCE Y 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.308 177.300 0.014 0.000 1.155 8 P CA 0.000 63.105 63.100 0.008 0.000 0.800 8 P CB 0.000 31.701 31.700 0.001 0.000 0.726 9 K N 1.783 122.196 120.400 0.023 0.000 2.219 9 K HA 0.600 4.920 4.320 -0.000 0.000 0.258 9 K C -2.117 174.508 176.600 0.042 0.000 1.008 9 K CA -1.144 55.166 56.287 0.039 0.000 0.928 9 K CB -0.473 32.058 32.500 0.051 0.000 0.983 9 K HN 0.258 nan 8.250 nan 0.000 0.484 10 P HA 0.192 nan 4.420 nan 0.000 0.271 10 P C -1.082 176.286 177.300 0.114 0.000 1.218 10 P CA -0.426 62.735 63.100 0.102 0.000 0.780 10 P CB 1.087 32.904 31.700 0.195 0.000 0.901 11 S N 0.691 116.330 115.700 -0.101 0.000 2.615 11 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 11 S C -0.921 173.189 174.600 -0.818 0.000 1.161 11 S CA -0.962 57.065 58.200 -0.287 0.000 0.817 11 S CB 0.493 63.636 63.200 -0.094 0.000 1.131 11 S HN 0.254 nan 8.310 nan 0.000 0.467 12 F N 2.883 122.300 119.950 -0.889 0.000 2.572 12 F HA 0.493 5.020 4.527 -0.000 0.000 0.370 12 F C -1.901 173.618 175.800 -0.468 0.000 1.103 12 F CA -0.612 56.875 58.000 -0.855 0.000 1.286 12 F CB 0.188 38.897 39.000 -0.486 0.000 1.105 12 F HN 0.494 nan 8.300 nan 0.000 0.583 13 P HA 0.204 nan 4.420 nan 0.000 0.278 13 P C -1.756 174.919 177.300 -1.042 0.000 1.258 13 P CA -0.234 61.825 63.100 -1.735 0.000 0.811 13 P CB 0.411 31.403 31.700 -1.179 0.000 1.063 14 Y N -1.006 118.913 120.300 -0.636 0.000 2.310 14 Y HA 0.450 5.000 4.550 -0.000 0.000 0.326 14 Y C 1.772 177.513 175.900 -0.266 0.000 1.151 14 Y CA 0.225 58.102 58.100 -0.371 0.000 1.195 14 Y CB 1.092 39.347 38.460 -0.342 0.000 1.210 14 Y HN 0.526 nan 8.280 nan 0.000 0.483 15 G N 0.396 109.184 108.800 -0.020 0.000 2.986 15 G HA2 0.253 4.213 3.960 -0.000 0.000 0.213 15 G HA3 0.253 4.213 3.960 -0.000 0.000 0.213 15 G C -0.216 174.662 174.900 -0.037 0.000 1.156 15 G CA 0.540 45.608 45.100 -0.053 0.000 0.763 15 G HN 0.572 nan 8.290 nan 0.000 0.547 16 S N -1.818 113.867 115.700 -0.025 0.000 2.567 16 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 16 S C -2.683 171.874 174.600 -0.072 0.000 1.152 16 S CA -0.834 57.341 58.200 -0.041 0.000 0.835 16 S CB 1.797 64.980 63.200 -0.028 0.000 1.115 16 S HN -0.159 nan 8.310 nan 0.000 0.459 17 P HA 0.026 nan 4.420 nan 0.000 0.216 17 P C 1.760 179.003 177.300 -0.095 0.000 1.153 17 P CA 2.097 65.139 63.100 -0.098 0.000 0.858 17 P CB -0.443 31.225 31.700 -0.054 0.000 0.789 18 G N 0.175 108.940 108.800 -0.059 0.000 2.491 18 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 18 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 18 G C 1.489 176.344 174.900 -0.075 0.000 1.180 18 G CA 0.871 45.943 45.100 -0.046 0.000 0.774 18 G HN 0.287 nan 8.290 nan 0.000 0.562 19 E N -0.341 119.806 120.200 -0.088 0.000 2.077 19 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 19 E C 2.410 178.776 176.600 -0.390 0.000 0.989 19 E CA 0.892 57.209 56.400 -0.139 0.000 0.800 19 E CB -0.175 29.526 29.700 0.002 0.000 0.746 19 E HN 0.363 nan 8.360 nan 0.000 0.452 20 L N 1.281 122.272 121.223 -0.387 0.000 2.156 20 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 20 L C 1.417 178.082 176.870 -0.342 0.000 1.095 20 L CA 1.505 56.029 54.840 -0.527 0.000 0.770 20 L CB -0.110 41.658 42.059 -0.484 0.000 0.914 20 L HN 0.026 nan 8.230 nan 0.000 0.439 21 N N -1.304 117.274 118.700 -0.203 0.000 2.467 21 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 21 N C 0.851 176.386 175.510 0.042 0.000 1.106 21 N CA 0.643 53.694 53.050 0.001 0.000 0.892 21 N CB 0.277 38.780 38.487 0.026 0.000 0.969 21 N HN 0.289 nan 8.380 nan 0.000 0.454 22 S N 0.239 115.925 115.700 -0.022 0.000 2.572 22 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 22 S C -0.277 174.357 174.600 0.056 0.000 0.963 22 S CA -0.471 57.735 58.200 0.009 0.000 0.939 22 S CB -0.037 63.157 63.200 -0.011 0.000 0.804 22 S HN 0.203 nan 8.310 nan 0.000 0.480 23 F N 2.604 122.461 119.950 -0.156 0.000 2.371 23 F HA 0.402 4.929 4.527 -0.000 0.000 0.363 23 F C 0.699 176.519 175.800 0.033 0.000 1.122 23 F CA -1.924 55.996 58.000 -0.133 0.000 1.129 23 F CB 0.477 39.274 39.000 -0.338 0.000 1.173 23 F HN -0.003 nan 8.300 nan 0.000 0.489 24 L N 8.618 129.695 121.223 -0.244 0.000 2.043 24 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 24 L C -1.178 175.484 176.870 -0.347 0.000 1.075 24 L CA 2.175 56.877 54.840 -0.230 0.000 0.752 24 L CB -1.270 40.701 42.059 -0.147 0.000 0.891 24 L HN 0.448 nan 8.230 nan 0.000 0.432 25 P HA -0.190 nan 4.420 nan 0.000 0.217 25 P C 1.242 178.381 177.300 -0.269 0.000 1.151 25 P CA 1.378 64.190 63.100 -0.479 0.000 0.828 25 P CB -0.256 31.079 31.700 -0.610 0.000 0.788 26 Y N 0.680 120.765 120.300 -0.359 0.000 2.181 26 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 26 Y C 1.946 177.823 175.900 -0.038 0.000 1.146 26 Y CA 1.455 59.538 58.100 -0.028 0.000 1.164 26 Y CB -1.093 37.479 38.460 0.186 0.000 0.982 26 Y HN -0.232 nan 8.280 nan 0.000 0.515 27 L N -0.672 120.513 121.223 -0.062 0.000 2.012 27 L HA -0.261 4.078 4.340 -0.000 0.000 0.210 27 L C 2.371 179.145 176.870 -0.160 0.000 1.073 27 L CA 1.072 55.842 54.840 -0.117 0.000 0.748 27 L CB -0.873 41.179 42.059 -0.012 0.000 0.891 27 L HN 0.268 nan 8.230 nan 0.000 0.431 28 L N -0.098 121.042 121.223 -0.139 0.000 2.012 28 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 28 L C 2.962 179.769 176.870 -0.104 0.000 1.073 28 L CA 2.562 57.337 54.840 -0.109 0.000 0.748 28 L CB -1.264 40.733 42.059 -0.104 0.000 0.891 28 L HN 0.508 nan 8.230 nan 0.000 0.431 29 T N -3.113 111.359 114.554 -0.136 0.000 2.746 29 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 29 T C 2.183 176.806 174.700 -0.128 0.000 1.039 29 T CA 0.749 62.782 62.100 -0.111 0.000 1.142 29 T CB -0.152 68.664 68.868 -0.086 0.000 0.866 29 T HN 0.088 nan 8.240 nan 0.000 0.444 30 R N 1.236 121.570 120.500 -0.277 0.000 2.082 30 R HA 0.074 4.413 4.340 -0.000 0.000 0.234 30 R C 2.579 178.859 176.300 -0.033 0.000 1.136 30 R CA 1.611 57.583 56.100 -0.213 0.000 0.935 30 R CB -1.302 28.770 30.300 -0.379 0.000 0.842 30 R HN 0.532 nan 8.270 nan 0.000 0.430 31 I N 0.428 120.967 120.570 -0.051 0.000 2.090 31 I HA -0.287 3.883 4.170 -0.000 0.000 0.236 31 I C 2.276 178.441 176.117 0.080 0.000 1.064 31 I CA 1.745 63.053 61.300 0.012 0.000 1.324 31 I CB -0.841 37.150 38.000 -0.015 0.000 1.044 31 I HN 0.179 nan 8.210 nan 0.000 0.399 32 T N -0.500 114.094 114.554 0.065 0.000 2.602 32 T HA -0.391 3.958 4.350 -0.000 0.000 0.264 32 T C 1.838 176.645 174.700 0.179 0.000 1.085 32 T CA 2.508 64.683 62.100 0.125 0.000 1.164 32 T CB -0.730 68.183 68.868 0.076 0.000 0.860 32 T HN 0.473 nan 8.240 nan 0.000 0.442 33 H N 0.990 120.080 119.070 0.032 0.000 2.265 33 H HA -0.092 4.463 4.556 -0.000 0.000 0.293 33 H C 2.119 177.449 175.328 0.004 0.000 1.089 33 H CA 2.098 58.151 56.048 0.008 0.000 1.244 33 H CB -0.809 28.940 29.762 -0.022 0.000 1.355 33 H HN 0.405 nan 8.280 nan 0.000 0.485 34 I N -0.220 120.289 120.570 -0.102 0.000 2.145 34 I HA -0.371 3.798 4.170 -0.000 0.000 0.244 34 I C 2.683 178.720 176.117 -0.133 0.000 1.075 34 I CA 1.807 63.013 61.300 -0.158 0.000 1.332 34 I CB -0.555 37.437 38.000 -0.014 0.000 1.033 34 I HN 0.530 nan 8.210 nan 0.000 0.410 35 W N 1.641 122.844 121.300 -0.162 0.000 2.355 35 W HA -0.280 4.380 4.660 -0.000 0.000 0.309 35 W C 2.847 179.247 176.519 -0.199 0.000 1.206 35 W CA 1.952 59.203 57.345 -0.157 0.000 1.284 35 W CB -0.482 28.931 29.460 -0.078 0.000 1.145 35 W HN 0.329 nan 8.180 nan 0.000 0.502 36 S N 1.138 116.738 115.700 -0.167 0.000 2.359 36 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 36 S C 2.021 176.401 174.600 -0.368 0.000 1.038 36 S CA 2.760 60.817 58.200 -0.239 0.000 1.051 36 S CB -1.044 62.133 63.200 -0.038 0.000 0.944 36 S HN 0.312 nan 8.310 nan 0.000 0.433 37 S N 2.064 117.532 115.700 -0.386 0.000 2.377 37 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 37 S C 1.837 176.202 174.600 -0.391 0.000 1.042 37 S CA 1.712 59.689 58.200 -0.372 0.000 1.086 37 S CB -1.015 61.910 63.200 -0.459 0.000 0.995 37 S HN 0.717 nan 8.310 nan 0.000 0.428 38 E N 0.549 120.457 120.200 -0.485 0.000 2.082 38 E HA -0.243 4.107 4.350 -0.000 0.000 0.215 38 E C 2.032 178.152 176.600 -0.801 0.000 1.048 38 E CA 1.515 57.526 56.400 -0.648 0.000 0.869 38 E CB -0.373 28.817 29.700 -0.849 0.000 0.773 38 E HN 0.205 nan 8.360 nan 0.000 0.466 39 L N 1.396 122.047 121.223 -0.953 0.000 2.275 39 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 39 L C 1.559 178.209 176.870 -0.367 0.000 1.119 39 L CA 1.466 55.858 54.840 -0.746 0.000 0.790 39 L CB -0.494 41.053 42.059 -0.854 0.000 0.919 39 L HN 0.133 nan 8.230 nan 0.000 0.443 40 N N -0.903 117.605 118.700 -0.321 0.000 2.080 40 N HA -0.236 4.504 4.740 -0.000 0.000 0.189 40 N C 1.639 177.071 175.510 -0.130 0.000 1.036 40 N CA 1.228 54.168 53.050 -0.183 0.000 0.846 40 N CB 0.003 38.395 38.487 -0.158 0.000 1.015 40 N HN 0.586 nan 8.380 nan 0.000 0.423 41 Q N 0.446 120.161 119.800 -0.141 0.000 2.369 41 Q HA 0.067 4.407 4.340 -0.000 0.000 0.206 41 Q C 1.727 177.699 176.000 -0.046 0.000 0.963 41 Q CA 1.024 56.777 55.803 -0.083 0.000 0.894 41 Q CB 0.077 28.768 28.738 -0.079 0.000 0.965 41 Q HN 0.231 nan 8.270 nan 0.000 0.475 42 A N 1.248 124.035 122.820 -0.055 0.000 1.854 42 A HA -0.052 4.267 4.320 -0.000 0.000 0.214 42 A C 1.923 179.523 177.584 0.028 0.000 1.192 42 A CA 0.895 52.967 52.037 0.059 0.000 0.611 42 A CB -0.427 18.722 19.000 0.248 0.000 0.832 42 A HN 0.347 nan 8.150 nan 0.000 0.442 43 L N -0.082 121.132 121.223 -0.015 0.000 2.465 43 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 43 L C 2.681 179.543 176.870 -0.015 0.000 1.145 43 L CA 1.179 56.013 54.840 -0.011 0.000 0.834 43 L CB -0.873 41.168 42.059 -0.030 0.000 0.944 43 L HN 0.411 nan 8.230 nan 0.000 0.451 44 A N -1.055 121.751 122.820 -0.023 0.000 2.067 44 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 44 A C 2.346 179.925 177.584 -0.009 0.000 1.158 44 A CA 1.601 53.626 52.037 -0.019 0.000 0.661 44 A CB -0.437 18.548 19.000 -0.025 0.000 0.801 44 A HN 0.497 nan 8.150 nan 0.000 0.452 45 S N -1.507 114.191 115.700 -0.003 0.000 2.539 45 S HA 0.157 4.627 4.470 -0.000 0.000 0.221 45 S C 0.470 175.071 174.600 0.002 0.000 0.987 45 S CA -0.031 58.169 58.200 0.000 0.000 0.929 45 S CB 0.151 63.353 63.200 0.003 0.000 0.832 45 S HN 0.433 nan 8.310 nan 0.000 0.492 46 E N 2.398 122.600 120.200 0.004 0.000 2.736 46 E HA 0.106 4.456 4.350 -0.000 0.000 0.208 46 E C -0.450 176.153 176.600 0.004 0.000 0.996 46 E CA -0.159 56.243 56.400 0.005 0.000 1.104 46 E CB 0.297 30.002 29.700 0.009 0.000 1.111 46 E HN 0.827 nan 8.360 nan 0.000 0.455 47 K N 0.266 120.667 120.400 0.002 0.000 3.139 47 K HA -0.217 4.103 4.320 -0.000 0.000 0.261 47 K C -0.337 176.265 176.600 0.004 0.000 0.895 47 K CA 0.557 56.846 56.287 0.002 0.000 0.664 47 K CB -1.438 31.064 32.500 0.002 0.000 1.388 47 K HN 0.069 nan 8.250 nan 0.000 0.472 48 L N -0.033 121.192 121.223 0.005 0.000 2.514 48 L HA 0.431 4.771 4.340 -0.000 0.000 0.257 48 L C -2.639 174.233 176.870 0.004 0.000 1.101 48 L CA -1.897 52.947 54.840 0.007 0.000 0.911 48 L CB 1.480 43.547 42.059 0.012 0.000 1.162 48 L HN -0.005 nan 8.230 nan 0.000 0.477 49 P HA 0.116 nan 4.420 nan 0.000 0.266 49 P C 0.886 178.186 177.300 -0.000 0.000 1.193 49 P CA 0.210 63.308 63.100 -0.003 0.000 0.770 49 P CB 0.611 32.311 31.700 0.000 0.000 0.836 50 T N 3.726 118.274 114.554 -0.010 0.000 2.624 50 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 50 T C -0.846 173.863 174.700 0.015 0.000 1.041 50 T CA 2.452 64.548 62.100 -0.005 0.000 1.159 50 T CB -1.738 67.117 68.868 -0.022 0.000 0.863 50 T HN 0.547 nan 8.240 nan 0.000 0.434 51 P HA -0.022 nan 4.420 nan 0.000 0.217 51 P C 1.454 178.769 177.300 0.025 0.000 1.150 51 P CA 1.084 64.197 63.100 0.022 0.000 0.832 51 P CB -0.052 31.658 31.700 0.016 0.000 0.787 52 K N -0.580 119.832 120.400 0.020 0.000 2.032 52 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 52 K C 2.006 178.624 176.600 0.029 0.000 1.048 52 K CA 1.204 57.504 56.287 0.022 0.000 0.927 52 K CB -1.184 31.326 32.500 0.016 0.000 0.712 52 K HN 0.128 nan 8.250 nan 0.000 0.441 53 L N 1.776 123.018 121.223 0.032 0.000 2.083 53 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 53 L C 2.211 179.114 176.870 0.054 0.000 1.083 53 L CA 1.515 56.381 54.840 0.042 0.000 0.752 53 L CB -0.291 41.795 42.059 0.045 0.000 0.899 53 L HN 0.037 nan 8.230 nan 0.000 0.433 54 R N -1.031 119.502 120.500 0.056 0.000 2.120 54 R HA -0.124 4.215 4.340 -0.000 0.000 0.234 54 R C 2.006 178.344 176.300 0.062 0.000 1.123 54 R CA 1.201 57.341 56.100 0.066 0.000 0.975 54 R CB -0.415 29.924 30.300 0.064 0.000 0.866 54 R HN 0.322 nan 8.270 nan 0.000 0.446 55 L N 0.370 121.624 121.223 0.051 0.000 2.049 55 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 55 L C 2.282 179.185 176.870 0.055 0.000 1.074 55 L CA 1.377 56.246 54.840 0.049 0.000 0.749 55 L CB -0.858 41.223 42.059 0.036 0.000 0.907 55 L HN 0.104 nan 8.230 nan 0.000 0.439 56 L N -0.711 120.540 121.223 0.047 0.000 2.042 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 56 L C 2.668 179.569 176.870 0.052 0.000 1.076 56 L CA 1.520 56.387 54.840 0.045 0.000 0.749 56 L CB -0.783 41.297 42.059 0.036 0.000 0.893 56 L HN 0.429 nan 8.230 nan 0.000 0.432 57 S N -1.229 114.506 115.700 0.057 0.000 2.370 57 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 57 S C 2.128 176.775 174.600 0.078 0.000 1.033 57 S CA 1.473 59.709 58.200 0.059 0.000 1.011 57 S CB -0.532 62.708 63.200 0.066 0.000 0.852 57 S HN 0.314 nan 8.310 nan 0.000 0.457 58 S N 2.292 118.057 115.700 0.108 0.000 2.353 58 S HA 0.046 4.515 4.470 -0.000 0.000 0.222 58 S C 1.828 176.542 174.600 0.190 0.000 1.035 58 S CA 1.626 59.933 58.200 0.179 0.000 1.025 58 S CB -0.702 62.583 63.200 0.141 0.000 0.902 58 S HN 0.486 nan 8.310 nan 0.000 0.440 59 L N 1.078 122.372 121.223 0.119 0.000 2.265 59 L HA -0.071 4.268 4.340 -0.000 0.000 0.215 59 L C 2.582 179.498 176.870 0.077 0.000 1.117 59 L CA 1.053 55.952 54.840 0.099 0.000 0.782 59 L CB -0.433 41.666 42.059 0.065 0.000 0.914 59 L HN 0.347 nan 8.230 nan 0.000 0.441 60 S N -0.395 115.338 115.700 0.056 0.000 2.414 60 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 60 S C 2.043 176.638 174.600 -0.009 0.000 1.022 60 S CA 0.906 59.119 58.200 0.022 0.000 0.958 60 S CB 0.134 63.341 63.200 0.013 0.000 0.797 60 S HN 0.398 nan 8.310 nan 0.000 0.493 61 A N -0.142 122.667 122.820 -0.019 0.000 1.861 61 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 61 A C 1.696 179.133 177.584 -0.244 0.000 1.199 61 A CA 0.965 52.899 52.037 -0.172 0.000 0.613 61 A CB -0.759 18.090 19.000 -0.252 0.000 0.846 61 A HN 0.661 nan 8.150 nan 0.000 0.446 62 Y N -1.014 119.293 120.300 0.010 0.000 2.458 62 Y HA 0.371 4.921 4.550 -0.000 0.000 0.254 62 Y C 1.871 177.788 175.900 0.029 0.000 1.120 62 Y CA 0.254 58.367 58.100 0.022 0.000 1.282 62 Y CB 0.225 38.713 38.460 0.048 0.000 1.109 62 Y HN 0.575 nan 8.280 nan 0.000 0.526 63 G N 0.731 109.619 108.800 0.145 0.000 2.527 63 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.262 63 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.262 63 G C -0.226 174.733 174.900 0.098 0.000 1.153 63 G CA -0.129 45.028 45.100 0.096 0.000 0.954 63 G HN 0.237 nan 8.290 nan 0.000 0.552 64 E N 0.690 120.937 120.200 0.079 0.000 2.366 64 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 64 E C -0.142 176.495 176.600 0.060 0.000 1.015 64 E CA -0.006 56.429 56.400 0.058 0.000 0.906 64 E CB 0.071 29.796 29.700 0.042 0.000 0.979 64 E HN 0.434 nan 8.360 nan 0.000 0.443 65 L N 3.602 124.850 121.223 0.042 0.000 2.431 65 L HA 0.331 4.671 4.340 -0.000 0.000 0.266 65 L C 0.232 177.102 176.870 0.001 0.000 0.978 65 L CA -0.973 53.880 54.840 0.022 0.000 0.822 65 L CB 2.203 44.279 42.059 0.030 0.000 1.310 65 L HN 0.631 nan 8.230 nan 0.000 0.409 66 T N -1.379 113.161 114.554 -0.023 0.000 2.788 66 T HA 0.183 4.533 4.350 -0.000 0.000 0.287 66 T C 1.267 175.950 174.700 -0.029 0.000 1.007 66 T CA -0.776 61.306 62.100 -0.029 0.000 1.005 66 T CB 1.406 70.245 68.868 -0.048 0.000 1.012 66 T HN 0.250 nan 8.240 nan 0.000 0.530 67 V N 1.680 121.579 119.914 -0.024 0.000 2.594 67 V HA -0.040 4.080 4.120 -0.000 0.000 0.253 67 V C 2.749 178.825 176.094 -0.030 0.000 1.069 67 V CA 2.252 64.540 62.300 -0.020 0.000 1.082 67 V CB -1.515 30.299 31.823 -0.015 0.000 0.680 67 V HN 1.125 nan 8.190 nan 0.000 0.469 68 G N -1.051 107.720 108.800 -0.048 0.000 2.404 68 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.215 68 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.215 68 G C 1.465 176.315 174.900 -0.082 0.000 1.174 68 G CA 0.539 45.601 45.100 -0.064 0.000 0.780 68 G HN 0.519 nan 8.290 nan 0.000 0.537 69 Q N -0.316 119.419 119.800 -0.108 0.000 2.226 69 Q HA 0.080 4.419 4.340 -0.000 0.000 0.204 69 Q C 2.583 178.553 176.000 -0.049 0.000 0.975 69 Q CA 0.572 56.304 55.803 -0.118 0.000 0.866 69 Q CB -0.154 28.500 28.738 -0.140 0.000 0.915 69 Q HN 0.429 nan 8.270 nan 0.000 0.440 70 L N -0.191 121.015 121.223 -0.029 0.000 2.072 70 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 70 L C 2.493 179.363 176.870 0.000 0.000 1.079 70 L CA 0.824 55.663 54.840 -0.003 0.000 0.752 70 L CB -0.512 41.550 42.059 0.005 0.000 0.906 70 L HN 0.188 nan 8.230 nan 0.000 0.436 71 A N -0.469 122.345 122.820 -0.009 0.000 1.883 71 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 71 A C 2.352 179.937 177.584 0.001 0.000 1.186 71 A CA 2.576 54.610 52.037 -0.005 0.000 0.624 71 A CB -0.950 18.042 19.000 -0.013 0.000 0.822 71 A HN 0.390 nan 8.150 nan 0.000 0.444 72 T N 0.098 114.649 114.554 -0.004 0.000 2.812 72 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 72 T C 1.787 176.503 174.700 0.026 0.000 1.042 72 T CA 1.295 63.402 62.100 0.012 0.000 1.140 72 T CB -0.301 68.577 68.868 0.017 0.000 0.870 72 T HN 0.345 nan 8.240 nan 0.000 0.445 73 L N 0.468 121.703 121.223 0.019 0.000 2.217 73 L HA 0.110 4.449 4.340 -0.000 0.000 0.211 73 L C 2.465 179.360 176.870 0.041 0.000 1.107 73 L CA 0.963 55.814 54.840 0.018 0.000 0.783 73 L CB -0.358 41.689 42.059 -0.021 0.000 0.919 73 L HN 0.316 nan 8.230 nan 0.000 0.442 74 G N -0.882 107.940 108.800 0.036 0.000 3.337 74 G HA2 0.335 4.294 3.960 -0.000 0.000 0.246 74 G HA3 0.335 4.294 3.960 -0.000 0.000 0.246 74 G C 0.636 175.559 174.900 0.038 0.000 1.131 74 G CA -0.154 44.972 45.100 0.044 0.000 0.773 74 G HN 0.032 nan 8.290 nan 0.000 0.544 78 Q N 1.153 120.950 119.800 -0.005 0.000 2.197 78 Q HA -0.136 4.203 4.340 -0.000 0.000 0.207 78 Q C 1.463 177.460 176.000 -0.006 0.000 0.984 78 Q CA 2.089 57.887 55.803 -0.008 0.000 0.869 78 Q CB -0.049 28.681 28.738 -0.014 0.000 0.906 78 Q HN 0.528 nan 8.270 nan 0.000 0.426 79 S N 0.386 116.083 115.700 -0.004 0.000 2.371 79 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 79 S C 2.222 176.822 174.600 -0.000 0.000 1.029 79 S CA 1.592 59.791 58.200 -0.002 0.000 0.978 79 S CB -0.303 62.896 63.200 -0.002 0.000 0.833 79 S HN 0.660 nan 8.310 nan 0.000 0.466 80 T N -0.237 114.318 114.554 0.002 0.000 2.962 80 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 80 T C 1.615 176.318 174.700 0.005 0.000 1.088 80 T CA 1.643 63.745 62.100 0.004 0.000 1.127 80 T CB -0.596 68.275 68.868 0.005 0.000 0.883 80 T HN 0.265 nan 8.240 nan 0.000 0.493 81 T N 1.081 115.637 114.554 0.004 0.000 2.978 81 T HA 0.070 4.420 4.350 -0.000 0.000 0.262 81 T C 2.225 176.927 174.700 0.003 0.000 1.063 81 T CA 1.064 63.166 62.100 0.005 0.000 1.140 81 T CB -0.437 68.433 68.868 0.003 0.000 0.886 81 T HN 0.471 nan 8.240 nan 0.000 0.470 82 S N 0.906 116.606 115.700 0.000 0.000 2.355 82 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 82 S C 2.210 176.811 174.600 0.002 0.000 1.031 82 S CA 0.939 59.139 58.200 -0.001 0.000 0.993 82 S CB -0.105 63.093 63.200 -0.003 0.000 0.859 82 S HN 0.375 nan 8.310 nan 0.000 0.453 83 R N 0.060 120.562 120.500 0.002 0.000 2.092 83 R HA -0.033 4.306 4.340 -0.000 0.000 0.231 83 R C 2.410 178.713 176.300 0.005 0.000 1.119 83 R CA 1.710 57.812 56.100 0.003 0.000 0.970 83 R CB -0.812 29.490 30.300 0.002 0.000 0.864 83 R HN 0.414 nan 8.270 nan 0.000 0.440 84 T N 0.958 115.516 114.554 0.006 0.000 2.595 84 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 84 T C 2.034 176.739 174.700 0.009 0.000 1.058 84 T CA 1.603 63.708 62.100 0.008 0.000 1.166 84 T CB -0.393 68.482 68.868 0.011 0.000 0.863 84 T HN -0.026 nan 8.240 nan 0.000 0.415 85 V N 2.300 122.219 119.914 0.009 0.000 2.313 85 V HA -0.270 3.849 4.120 -0.000 0.000 0.253 85 V C 2.373 178.472 176.094 0.008 0.000 1.070 85 V CA 2.041 64.347 62.300 0.010 0.000 1.057 85 V CB -0.749 31.079 31.823 0.008 0.000 0.653 85 V HN 0.441 nan 8.190 nan 0.000 0.450 86 D N -0.620 119.783 120.400 0.006 0.000 2.149 86 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 86 D C 2.376 178.679 176.300 0.005 0.000 0.990 86 D CA 1.295 55.298 54.000 0.005 0.000 0.839 86 D CB -0.182 40.620 40.800 0.003 0.000 0.948 86 D HN 0.585 nan 8.370 nan 0.000 0.460 87 Q N -0.458 119.346 119.800 0.006 0.000 2.269 87 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 87 Q C 2.385 178.389 176.000 0.007 0.000 0.946 87 Q CA 0.246 56.052 55.803 0.006 0.000 0.877 87 Q CB 0.215 28.956 28.738 0.006 0.000 0.963 87 Q HN 0.287 nan 8.270 nan 0.000 0.472 88 L N -0.123 121.105 121.223 0.009 0.000 2.056 88 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 88 L C 2.171 179.047 176.870 0.010 0.000 1.078 88 L CA 0.768 55.615 54.840 0.011 0.000 0.749 88 L CB -0.278 41.789 42.059 0.014 0.000 0.901 88 L HN 0.089 nan 8.230 nan 0.000 0.433 89 V N -0.687 119.232 119.914 0.009 0.000 2.667 89 V HA -0.229 3.890 4.120 -0.000 0.000 0.252 89 V C 1.659 177.757 176.094 0.006 0.000 1.065 89 V CA 1.593 63.897 62.300 0.007 0.000 1.083 89 V CB -0.394 31.433 31.823 0.007 0.000 0.692 89 V HN 0.368 nan 8.190 nan 0.000 0.468 90 D N -0.199 120.204 120.400 0.006 0.000 2.317 90 D HA -0.076 4.563 4.640 -0.000 0.000 0.211 90 D C 2.117 178.420 176.300 0.005 0.000 0.966 90 D CA 0.671 54.674 54.000 0.005 0.000 0.876 90 D CB 0.114 40.916 40.800 0.004 0.000 0.927 90 D HN 0.532 nan 8.370 nan 0.000 0.519 91 E N -1.138 119.066 120.200 0.006 0.000 2.340 91 E HA 0.196 4.546 4.350 -0.000 0.000 0.194 91 E C 1.238 177.842 176.600 0.006 0.000 0.996 91 E CA 0.465 56.869 56.400 0.006 0.000 0.869 91 E CB 0.627 30.331 29.700 0.007 0.000 0.835 91 E HN 0.203 nan 8.360 nan 0.000 0.493 92 G N 1.173 109.977 108.800 0.007 0.000 2.131 92 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.223 92 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.223 92 G C 0.752 175.657 174.900 0.009 0.000 0.990 92 G CA 0.140 45.245 45.100 0.007 0.000 0.671 92 G HN 0.216 nan 8.290 nan 0.000 0.521 93 L N -0.625 120.604 121.223 0.010 0.000 2.375 93 L HA 0.532 4.872 4.340 -0.000 0.000 0.215 93 L C 1.517 178.396 176.870 0.015 0.000 1.108 93 L CA 1.250 56.097 54.840 0.012 0.000 0.830 93 L CB -0.119 41.947 42.059 0.013 0.000 0.959 93 L HN 0.588 nan 8.230 nan 0.000 0.457 94 A N -0.321 122.507 122.820 0.014 0.000 2.527 94 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 94 A C -1.301 176.291 177.584 0.012 0.000 1.117 94 A CA -0.170 51.876 52.037 0.015 0.000 0.723 94 A CB 1.683 20.693 19.000 0.017 0.000 1.313 94 A HN 0.022 nan 8.150 nan 0.000 0.411 95 A N 0.789 123.617 122.820 0.013 0.000 2.486 95 A HA 0.756 5.075 4.320 -0.000 0.000 0.300 95 A C -0.617 176.973 177.584 0.010 0.000 1.048 95 A CA -0.784 51.259 52.037 0.010 0.000 0.696 95 A CB 1.059 20.064 19.000 0.010 0.000 1.278 95 A HN 0.686 nan 8.150 nan 0.000 0.405 96 R N 0.799 121.304 120.500 0.008 0.000 2.615 96 R HA 0.727 5.066 4.340 -0.000 0.000 0.270 96 R C 0.548 176.852 176.300 0.006 0.000 1.081 96 R CA 0.415 56.519 56.100 0.006 0.000 1.154 96 R CB 0.959 31.262 30.300 0.004 0.000 1.063 96 R HN 1.164 nan 8.270 nan 0.000 0.519 97 S N 0.657 116.360 115.700 0.006 0.000 2.724 97 S HA 0.553 5.023 4.470 -0.000 0.000 0.278 97 S C -1.214 173.389 174.600 0.003 0.000 1.190 97 S CA -0.879 57.324 58.200 0.005 0.000 0.860 97 S CB 0.925 64.129 63.200 0.008 0.000 1.206 97 S HN 0.236 nan 8.310 nan 0.000 0.507 98 I N 2.878 123.450 120.570 0.003 0.000 2.493 98 I HA 0.481 4.651 4.170 -0.000 0.000 0.298 98 I C 1.239 177.357 176.117 0.002 0.000 0.998 98 I CA -0.148 61.152 61.300 0.001 0.000 1.137 98 I CB 0.935 38.935 38.000 0.000 0.000 1.310 98 I HN 1.139 nan 8.210 nan 0.000 0.445 105 K N 0.837 121.229 120.400 -0.014 0.000 2.295 105 K HA 0.486 4.806 4.320 -0.000 0.000 0.239 105 K C -0.273 176.320 176.600 -0.011 0.000 0.991 105 K CA -1.125 55.153 56.287 -0.015 0.000 0.845 105 K CB 2.054 34.541 32.500 -0.021 0.000 1.197 105 K HN 0.048 nan 8.250 nan 0.000 0.441 106 R N 2.110 122.604 120.500 -0.010 0.000 2.248 106 R HA 0.058 4.397 4.340 -0.000 0.000 0.337 106 R C -0.218 176.079 176.300 -0.005 0.000 1.106 106 R CA -0.052 56.044 56.100 -0.006 0.000 0.959 106 R CB 0.225 30.522 30.300 -0.005 0.000 1.075 106 R HN 0.870 nan 8.270 nan 0.000 0.480 107 T N -0.001 114.552 114.554 -0.002 0.000 2.732 107 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 107 T C 0.059 174.762 174.700 0.006 0.000 0.993 107 T CA -0.610 61.491 62.100 0.001 0.000 0.966 107 T CB 1.270 70.141 68.868 0.005 0.000 1.047 107 T HN 0.204 nan 8.240 nan 0.000 0.527 108 V N 1.224 121.144 119.914 0.011 0.000 2.686 108 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 108 V C -0.021 176.087 176.094 0.024 0.000 1.065 108 V CA -0.740 61.569 62.300 0.016 0.000 0.894 108 V CB 1.354 33.187 31.823 0.016 0.000 1.004 108 V HN 1.122 nan 8.190 nan 0.000 0.424 109 V N 2.312 122.240 119.914 0.023 0.000 3.102 109 V HA 0.758 4.877 4.120 -0.000 0.000 0.312 109 V C -0.799 175.310 176.094 0.025 0.000 1.135 109 V CA -1.190 61.126 62.300 0.028 0.000 1.022 109 V CB 2.079 33.917 31.823 0.025 0.000 1.056 109 V HN 0.622 nan 8.190 nan 0.000 0.436 110 L N 3.564 124.804 121.223 0.028 0.000 2.410 110 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 110 L C 1.007 177.888 176.870 0.018 0.000 1.144 110 L CA 1.192 56.047 54.840 0.024 0.000 0.863 110 L CB 0.901 42.975 42.059 0.026 0.000 1.140 110 L HN 1.217 nan 8.230 nan 0.000 0.463 111 T N 1.738 116.302 114.554 0.016 0.000 2.788 111 T HA 0.295 4.644 4.350 -0.000 0.000 0.280 111 T C 1.342 176.049 174.700 0.011 0.000 0.984 111 T CA -0.346 61.761 62.100 0.012 0.000 0.972 111 T CB 0.661 69.535 68.868 0.011 0.000 1.039 111 T HN 0.608 nan 8.240 nan 0.000 0.530 112 R N -0.020 120.485 120.500 0.009 0.000 2.073 112 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 112 R C 2.562 178.867 176.300 0.007 0.000 1.120 112 R CA 1.136 57.241 56.100 0.007 0.000 0.967 112 R CB -0.383 29.921 30.300 0.006 0.000 0.862 112 R HN 0.633 nan 8.270 nan 0.000 0.436 113 K N 0.036 120.440 120.400 0.007 0.000 2.074 113 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 113 K C 1.991 178.596 176.600 0.009 0.000 1.048 113 K CA 1.782 58.073 56.287 0.007 0.000 0.926 113 K CB -0.511 31.993 32.500 0.007 0.000 0.713 113 K HN 0.296 nan 8.250 nan 0.000 0.444 114 G N 0.647 109.454 108.800 0.011 0.000 2.414 114 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.215 114 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.215 114 G C 1.088 175.996 174.900 0.014 0.000 1.188 114 G CA 0.819 45.928 45.100 0.014 0.000 0.783 114 G HN 0.266 nan 8.290 nan 0.000 0.537 115 K N 0.297 120.705 120.400 0.012 0.000 2.286 115 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 115 K C 2.319 178.925 176.600 0.009 0.000 1.045 115 K CA 1.185 57.478 56.287 0.011 0.000 0.935 115 K CB -0.060 32.444 32.500 0.008 0.000 0.737 115 K HN 0.311 nan 8.250 nan 0.000 0.460 116 K N 1.367 121.772 120.400 0.009 0.000 2.098 116 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 116 K C 2.103 178.707 176.600 0.008 0.000 1.051 116 K CA 1.079 57.370 56.287 0.007 0.000 0.957 116 K CB 0.130 32.633 32.500 0.006 0.000 0.738 116 K HN -0.181 nan 8.250 nan 0.000 0.447 117 K N 1.172 121.578 120.400 0.010 0.000 2.155 117 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 117 K C 1.874 178.483 176.600 0.015 0.000 1.052 117 K CA 0.844 57.138 56.287 0.012 0.000 0.948 117 K CB -0.231 32.276 32.500 0.012 0.000 0.728 117 K HN 0.144 nan 8.250 nan 0.000 0.448 118 L N 0.007 121.240 121.223 0.017 0.000 2.042 118 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 118 L C 2.269 179.149 176.870 0.017 0.000 1.076 118 L CA 1.573 56.425 54.840 0.020 0.000 0.749 118 L CB -0.629 41.442 42.059 0.019 0.000 0.893 118 L HN 0.373 nan 8.230 nan 0.000 0.432 119 A N -0.040 122.787 122.820 0.011 0.000 1.858 119 A HA -0.247 4.072 4.320 -0.000 0.000 0.216 119 A C 1.907 179.495 177.584 0.008 0.000 1.190 119 A CA 1.690 53.731 52.037 0.008 0.000 0.617 119 A CB -0.618 18.385 19.000 0.005 0.000 0.827 119 A HN 0.504 nan 8.150 nan 0.000 0.443 120 E N -1.040 119.165 120.200 0.007 0.000 2.501 120 E HA -0.082 4.268 4.350 -0.000 0.000 0.203 120 E C 1.039 177.643 176.600 0.008 0.000 1.072 120 E CA 0.403 56.806 56.400 0.005 0.000 0.885 120 E CB 0.009 29.712 29.700 0.005 0.000 0.813 120 E HN 0.535 nan 8.360 nan 0.000 0.556 121 I N -0.468 120.110 120.570 0.015 0.000 4.439 121 I HA -0.036 4.134 4.170 -0.000 0.000 0.331 121 I C 1.930 178.066 176.117 0.033 0.000 1.345 121 I CA 0.478 61.791 61.300 0.023 0.000 1.193 121 I CB 0.088 38.106 38.000 0.030 0.000 1.221 121 I HN 0.009 nan 8.210 nan 0.000 0.429 122 S N 2.466 118.182 115.700 0.027 0.000 2.368 122 S HA 0.005 4.474 4.470 -0.000 0.000 0.225 122 S C -0.446 174.174 174.600 0.034 0.000 1.030 122 S CA 0.969 59.189 58.200 0.034 0.000 0.999 122 S CB -1.443 61.769 63.200 0.020 0.000 0.844 122 S HN 0.164 nan 8.310 nan 0.000 0.459 123 P HA -0.077 nan 4.420 nan 0.000 0.214 123 P C 1.802 179.090 177.300 -0.020 0.000 1.163 123 P CA 0.820 63.918 63.100 -0.004 0.000 0.889 123 P CB -0.239 31.448 31.700 -0.021 0.000 0.790 124 L N -0.967 120.233 121.223 -0.038 0.000 2.043 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 124 L C 2.135 179.007 176.870 0.004 0.000 1.075 124 L CA 1.958 56.733 54.840 -0.109 0.000 0.752 124 L CB -1.189 40.846 42.059 -0.041 0.000 0.891 124 L HN -0.124 nan 8.230 nan 0.000 0.432 125 I N -0.209 120.443 120.570 0.138 0.000 2.142 125 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 125 I C 2.169 178.473 176.117 0.311 0.000 1.078 125 I CA 1.781 63.254 61.300 0.287 0.000 1.343 125 I CB -1.559 36.574 38.000 0.221 0.000 1.046 125 I HN 0.401 nan 8.210 nan 0.000 0.405 126 N N 0.520 119.323 118.700 0.172 0.000 2.381 126 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 126 N C 1.304 176.915 175.510 0.168 0.000 1.025 126 N CA 0.807 53.963 53.050 0.177 0.000 0.888 126 N CB 0.028 38.572 38.487 0.094 0.000 0.965 126 N HN 0.314 nan 8.380 nan 0.000 0.438 127 D N 0.416 120.856 120.400 0.068 0.000 2.081 127 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 127 D C 1.518 177.861 176.300 0.072 0.000 0.986 127 D CA 1.081 55.064 54.000 -0.028 0.000 0.837 127 D CB -0.558 40.103 40.800 -0.231 0.000 0.985 127 D HN 0.212 nan 8.370 nan 0.000 0.448 128 F N -0.048 120.001 119.950 0.164 0.000 2.236 128 F HA -0.229 4.298 4.527 -0.000 0.000 0.302 128 F C 2.447 178.513 175.800 0.444 0.000 1.073 128 F CA 1.010 59.141 58.000 0.218 0.000 1.336 128 F CB -0.103 38.928 39.000 0.052 0.000 1.040 128 F HN 0.141 nan 8.300 nan 0.000 0.507 129 H N -0.126 119.253 119.070 0.515 0.000 2.395 129 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 129 H C 2.014 177.434 175.328 0.154 0.000 1.070 129 H CA 1.353 57.571 56.048 0.283 0.000 1.356 129 H CB -0.091 29.758 29.762 0.145 0.000 1.401 129 H HN 0.110 nan 8.280 nan 0.000 0.524 130 A N 0.559 123.427 122.820 0.081 0.000 2.016 130 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 130 A C 1.985 179.572 177.584 0.006 0.000 1.162 130 A CA 1.059 53.080 52.037 -0.026 0.000 0.662 130 A CB -0.038 18.978 19.000 0.027 0.000 0.812 130 A HN 0.457 nan 8.150 nan 0.000 0.450 131 E N -0.562 119.692 120.200 0.090 0.000 2.418 131 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 131 E C 1.595 178.256 176.600 0.102 0.000 1.026 131 E CA 0.605 57.066 56.400 0.102 0.000 0.862 131 E CB -0.078 29.718 29.700 0.161 0.000 0.799 131 E HN 0.579 nan 8.360 nan 0.000 0.518 132 L N -0.704 120.579 121.223 0.100 0.000 2.357 132 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 132 L C 1.624 178.457 176.870 -0.062 0.000 1.075 132 L CA 0.614 55.492 54.840 0.064 0.000 0.830 132 L CB 0.685 42.836 42.059 0.154 0.000 0.996 132 L HN -0.179 nan 8.230 nan 0.000 0.467 133 V N -0.498 119.312 119.914 -0.174 0.000 3.253 133 V HA 0.315 4.435 4.120 -0.000 0.000 0.320 133 V C 1.757 177.763 176.094 -0.147 0.000 1.442 133 V CA 0.651 62.818 62.300 -0.223 0.000 1.097 133 V CB 0.465 32.009 31.823 -0.465 0.000 1.008 133 V HN 0.459 nan 8.190 nan 0.000 0.463 134 G N 0.807 109.553 108.800 -0.090 0.000 2.414 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 134 G C 1.049 175.928 174.900 -0.035 0.000 1.188 134 G CA 0.574 45.642 45.100 -0.053 0.000 0.783 134 G HN 0.523 nan 8.290 nan 0.000 0.537 135 N N 0.264 118.948 118.700 -0.026 0.000 2.362 135 N HA 0.140 4.880 4.740 -0.000 0.000 0.204 135 N C -0.099 175.400 175.510 -0.018 0.000 1.166 135 N CA -0.094 52.946 53.050 -0.016 0.000 0.831 135 N CB 0.560 39.042 38.487 -0.008 0.000 1.008 135 N HN 0.101 nan 8.380 nan 0.000 0.472 136 V N 0.614 120.511 119.914 -0.027 0.000 2.465 136 V HA 0.073 4.193 4.120 -0.000 0.000 0.279 136 V C 0.537 176.619 176.094 -0.020 0.000 1.045 136 V CA -1.209 61.075 62.300 -0.025 0.000 0.938 136 V CB 1.324 33.124 31.823 -0.037 0.000 0.986 136 V HN 0.097 nan 8.190 nan 0.000 0.467 137 D N 7.761 128.152 120.400 -0.014 0.000 2.479 137 D HA 0.012 4.652 4.640 -0.000 0.000 0.257 137 D C -0.956 175.337 176.300 -0.012 0.000 1.230 137 D CA -1.486 52.508 54.000 -0.011 0.000 0.912 137 D CB 1.405 42.201 40.800 -0.007 0.000 1.130 137 D HN 0.313 nan 8.370 nan 0.000 0.515 138 P HA -0.163 nan 4.420 nan 0.000 0.220 138 P C 0.489 177.785 177.300 -0.008 0.000 1.144 138 P CA 0.880 63.974 63.100 -0.009 0.000 0.800 138 P CB 0.528 32.224 31.700 -0.007 0.000 0.772 139 D N -0.312 120.084 120.400 -0.007 0.000 2.216 139 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 139 D C 1.947 178.243 176.300 -0.007 0.000 0.960 139 D CA 0.872 54.868 54.000 -0.006 0.000 0.861 139 D CB -0.165 40.632 40.800 -0.005 0.000 0.985 139 D HN 0.213 nan 8.370 nan 0.000 0.493 140 K N 0.203 120.598 120.400 -0.008 0.000 2.217 140 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 140 K C 1.937 178.530 176.600 -0.012 0.000 1.051 140 K CA 0.209 56.491 56.287 -0.008 0.000 0.952 140 K CB 0.109 32.605 32.500 -0.007 0.000 0.736 140 K HN 0.031 nan 8.250 nan 0.000 0.453 141 L N 1.574 122.788 121.223 -0.014 0.000 2.005 141 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 141 L C 2.443 179.305 176.870 -0.014 0.000 1.072 141 L CA 1.799 56.628 54.840 -0.018 0.000 0.744 141 L CB -0.589 41.456 42.059 -0.024 0.000 0.895 141 L HN 0.037 nan 8.230 nan 0.000 0.433 142 Q N -0.545 119.249 119.800 -0.010 0.000 2.077 142 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 142 Q C 2.063 178.056 176.000 -0.011 0.000 0.989 142 Q CA 2.899 58.696 55.803 -0.009 0.000 0.853 142 Q CB -0.774 27.959 28.738 -0.007 0.000 0.907 142 Q HN 0.584 nan 8.270 nan 0.000 0.418 143 T N -0.645 113.903 114.554 -0.010 0.000 2.788 143 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 143 T C 1.872 176.565 174.700 -0.012 0.000 1.044 143 T CA 1.220 63.315 62.100 -0.009 0.000 1.139 143 T CB -0.812 68.052 68.868 -0.007 0.000 0.867 143 T HN 0.579 nan 8.240 nan 0.000 0.454 144 C N 0.899 120.190 119.300 -0.014 0.000 2.435 144 C HA 0.063 4.523 4.460 -0.000 0.000 0.279 144 C C 2.497 177.473 174.990 -0.023 0.000 1.321 144 C CA 0.131 59.138 59.018 -0.018 0.000 1.752 144 C CB -1.491 26.236 27.740 -0.022 0.000 1.959 144 C HN 0.567 nan 8.230 nan 0.000 0.500 145 I N 0.757 121.314 120.570 -0.022 0.000 2.406 145 I HA -0.095 4.075 4.170 -0.000 0.000 0.249 145 I C 2.569 178.671 176.117 -0.025 0.000 1.122 145 I CA 1.404 62.688 61.300 -0.026 0.000 1.431 145 I CB -0.536 37.451 38.000 -0.023 0.000 1.087 145 I HN 0.392 nan 8.210 nan 0.000 0.424 146 E N 0.510 120.698 120.200 -0.020 0.000 2.085 146 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 146 E C 2.331 178.922 176.600 -0.016 0.000 0.994 146 E CA 1.401 57.791 56.400 -0.018 0.000 0.801 146 E CB -0.110 29.582 29.700 -0.014 0.000 0.743 146 E HN 0.320 nan 8.360 nan 0.000 0.453 147 V N 1.572 121.477 119.914 -0.015 0.000 2.379 147 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 147 V C 2.331 178.414 176.094 -0.018 0.000 1.044 147 V CA 1.282 63.574 62.300 -0.013 0.000 1.036 147 V CB -0.448 31.368 31.823 -0.011 0.000 0.664 147 V HN 0.251 nan 8.190 nan 0.000 0.453 148 L N 0.523 121.731 121.223 -0.024 0.000 2.046 148 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 148 L C 2.673 179.527 176.870 -0.027 0.000 1.077 148 L CA 1.876 56.698 54.840 -0.030 0.000 0.747 148 L CB -1.225 40.811 42.059 -0.039 0.000 0.896 148 L HN 0.483 nan 8.230 nan 0.000 0.432 149 G N -0.417 108.367 108.800 -0.026 0.000 2.421 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 149 G C 1.402 176.290 174.900 -0.019 0.000 1.171 149 G CA 0.588 45.673 45.100 -0.025 0.000 0.775 149 G HN 0.400 nan 8.290 nan 0.000 0.543 150 E N -0.001 120.189 120.200 -0.015 0.000 2.085 150 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 150 E C 2.494 179.089 176.600 -0.008 0.000 0.994 150 E CA 0.789 57.183 56.400 -0.010 0.000 0.801 150 E CB -0.173 29.523 29.700 -0.007 0.000 0.743 150 E HN 0.497 nan 8.360 nan 0.000 0.453 151 I N 0.586 121.150 120.570 -0.011 0.000 2.252 151 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 151 I C 2.340 178.451 176.117 -0.010 0.000 1.102 151 I CA 0.364 61.658 61.300 -0.010 0.000 1.385 151 I CB -0.106 37.885 38.000 -0.015 0.000 1.064 151 I HN 0.161 nan 8.210 nan 0.000 0.414 152 L N 1.162 122.377 121.223 -0.014 0.000 2.017 152 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 152 L C 2.341 179.207 176.870 -0.008 0.000 1.073 152 L CA 1.886 56.718 54.840 -0.013 0.000 0.745 152 L CB -1.005 41.043 42.059 -0.018 0.000 0.894 152 L HN 0.131 nan 8.230 nan 0.000 0.432 153 K N -1.038 119.356 120.400 -0.010 0.000 2.286 153 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 153 K C 1.774 178.376 176.600 0.002 0.000 1.045 153 K CA 1.098 57.381 56.287 -0.007 0.000 0.935 153 K CB -0.235 32.260 32.500 -0.009 0.000 0.737 153 K HN 0.567 nan 8.250 nan 0.000 0.460 154 G N 0.453 109.254 108.800 0.002 0.000 2.471 154 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.211 154 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.211 154 G C 1.291 176.196 174.900 0.009 0.000 1.194 154 G CA 0.066 45.169 45.100 0.006 0.000 0.816 154 G HN 0.068 nan 8.290 nan 0.000 0.545 155 K N 0.848 121.252 120.400 0.007 0.000 2.426 155 K HA 0.098 4.417 4.320 -0.000 0.000 0.193 155 K C 0.310 176.919 176.600 0.014 0.000 1.028 155 K CA 0.485 56.777 56.287 0.008 0.000 1.047 155 K CB 0.116 32.619 32.500 0.004 0.000 0.821 155 K HN 0.501 nan 8.250 nan 0.000 0.513 156 T N -1.853 112.712 114.554 0.018 0.000 3.293 156 T HA 0.277 4.626 4.350 -0.000 0.000 0.320 156 T C -0.783 173.942 174.700 0.043 0.000 0.995 156 T CA -0.939 61.181 62.100 0.033 0.000 1.041 156 T CB 1.180 70.073 68.868 0.041 0.000 1.058 156 T HN -0.216 nan 8.240 nan 0.000 0.453 157 D N 2.315 122.749 120.400 0.056 0.000 2.841 157 D HA 0.381 5.021 4.640 -0.000 0.000 0.244 157 D C -0.564 175.827 176.300 0.153 0.000 1.228 157 D CA 0.594 54.635 54.000 0.069 0.000 0.872 157 D CB -0.412 40.422 40.800 0.057 0.000 1.082 157 D HN 0.598 nan 8.370 nan 0.000 0.457 158 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 158 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 158 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 158 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758