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 3emj_1_I DATA FIRST_RESID 13 DATA SEQUENCE NEINVIIEIP MNSGPIKYEF DKESGALFVD RFMQTTMSYP CNYGFIPDTL DATA SEQUENCE SNDGDPVDVL VVAHHPVVPG SVIKCRAIGV LMMEDESGLD EKIIAVPTSK DATA SEQUENCE LDITFDHIKE LDDLCEMLKK RIVHFFEHYK DLEKGKWVKV TGWGDKVKAE DATA SEQUENCE TLIKEGIDRN 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.501 175.510 -0.016 0.000 1.280 13 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 13 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 14 E N 0.785 120.973 120.200 -0.021 0.000 2.314 14 E HA 0.558 4.907 4.350 -0.001 0.000 0.272 14 E C -0.470 176.108 176.600 -0.036 0.000 0.884 14 E CA -0.839 55.543 56.400 -0.030 0.000 0.753 14 E CB 2.628 32.310 29.700 -0.030 0.000 1.213 14 E HN 0.289 nan 8.360 nan 0.000 0.432 15 I N -0.663 119.878 120.570 -0.048 0.000 2.646 15 I HA 0.559 4.729 4.170 -0.001 0.000 0.299 15 I C -0.874 175.196 176.117 -0.079 0.000 1.036 15 I CA -1.104 60.162 61.300 -0.057 0.000 1.074 15 I CB 1.888 39.856 38.000 -0.053 0.000 1.258 15 I HN 0.205 nan 8.210 nan 0.000 0.430 16 N N 4.317 122.964 118.700 -0.089 0.000 2.434 16 N HA 0.468 5.208 4.740 -0.001 0.000 0.272 16 N C -0.903 174.503 175.510 -0.173 0.000 1.040 16 N CA -0.355 52.621 53.050 -0.123 0.000 0.956 16 N CB 2.191 40.609 38.487 -0.116 0.000 1.108 16 N HN 0.468 nan 8.380 nan 0.000 0.481 17 V N 3.780 123.565 119.914 -0.215 0.000 2.376 17 V HA 0.399 4.518 4.120 -0.001 0.000 0.287 17 V C 0.432 176.285 176.094 -0.402 0.000 1.015 17 V CA -0.750 61.369 62.300 -0.302 0.000 0.834 17 V CB 1.045 32.726 31.823 -0.235 0.000 1.001 17 V HN 0.490 nan 8.190 nan 0.000 0.428 18 I N 5.603 125.781 120.570 -0.653 0.000 2.416 18 I HA 0.261 4.431 4.170 -0.001 0.000 0.288 18 I C -0.190 175.511 176.117 -0.694 0.000 1.051 18 I CA -0.167 60.687 61.300 -0.743 0.000 1.375 18 I CB 0.791 38.119 38.000 -1.120 0.000 1.407 18 I HN 0.349 nan 8.210 nan 0.000 0.516 19 I N 6.772 127.106 120.570 -0.393 0.000 2.342 19 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 19 I C 1.016 177.070 176.117 -0.104 0.000 1.010 19 I CA 0.183 61.345 61.300 -0.229 0.000 1.308 19 I CB 1.186 39.101 38.000 -0.141 0.000 1.400 19 I HN 0.726 nan 8.210 nan 0.000 0.488 20 E N 5.458 125.652 120.200 -0.009 0.000 2.330 20 E HA 0.307 4.657 4.350 -0.001 0.000 0.200 20 E C -0.184 176.535 176.600 0.199 0.000 0.922 20 E CA 0.540 57.046 56.400 0.177 0.000 0.935 20 E CB 0.882 30.772 29.700 0.316 0.000 0.917 20 E HN 0.473 nan 8.360 nan 0.000 0.491 21 I N 2.452 123.089 120.570 0.110 0.000 2.529 21 I HA 0.266 4.435 4.170 -0.001 0.000 0.284 21 I C -2.716 173.392 176.117 -0.014 0.000 1.088 21 I CA -2.550 58.752 61.300 0.005 0.000 1.062 21 I CB 2.247 39.995 38.000 -0.420 0.000 1.218 21 I HN -0.218 nan 8.210 nan 0.000 0.442 22 P HA 0.204 nan 4.420 nan 0.000 0.278 22 P C -0.304 177.020 177.300 0.041 0.000 1.238 22 P CA -0.637 62.483 63.100 0.033 0.000 0.794 22 P CB 0.649 32.375 31.700 0.044 0.000 0.955 23 M N 0.461 120.091 119.600 0.050 0.000 2.245 23 M HA 0.036 4.515 4.480 -0.001 0.000 0.335 23 M C 0.082 176.410 176.300 0.046 0.000 1.155 23 M CA 0.718 56.045 55.300 0.044 0.000 1.055 23 M CB -0.631 31.990 32.600 0.036 0.000 1.670 23 M HN 0.267 nan 8.290 nan 0.000 0.447 24 N N 0.432 119.151 118.700 0.031 0.000 2.708 24 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 24 N C -0.559 174.987 175.510 0.060 0.000 1.097 24 N CA 1.220 54.293 53.050 0.038 0.000 0.710 24 N CB -1.622 36.889 38.487 0.041 0.000 1.032 24 N HN 0.980 nan 8.380 nan 0.000 0.551 25 S N -1.742 114.000 115.700 0.070 0.000 2.681 25 S HA 0.701 5.171 4.470 -0.001 0.000 0.270 25 S C 1.471 176.122 174.600 0.084 0.000 1.209 25 S CA -0.300 57.945 58.200 0.076 0.000 0.988 25 S CB 1.583 64.829 63.200 0.076 0.000 1.006 25 S HN 0.325 nan 8.310 nan 0.000 0.558 26 G N 0.680 109.527 108.800 0.078 0.000 2.326 26 G HA2 0.230 4.189 3.960 -0.001 0.000 0.232 26 G HA3 0.230 4.189 3.960 -0.001 0.000 0.232 26 G C -1.686 173.269 174.900 0.092 0.000 1.559 26 G CA -0.276 44.874 45.100 0.082 0.000 1.031 26 G HN 0.647 nan 8.290 nan 0.000 0.498 27 P HA 0.218 nan 4.420 nan 0.000 0.255 27 P C 0.106 177.391 177.300 -0.025 0.000 1.248 27 P CA -0.060 63.094 63.100 0.091 0.000 0.807 27 P CB 0.242 32.023 31.700 0.136 0.000 1.150 28 I N 1.014 121.487 120.570 -0.161 0.000 2.363 28 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 28 I C 0.786 176.574 176.117 -0.549 0.000 1.075 28 I CA -0.691 60.310 61.300 -0.498 0.000 1.333 28 I CB 0.023 37.583 38.000 -0.734 0.000 1.415 28 I HN -0.089 nan 8.210 nan 0.000 0.502 29 K N 7.320 127.465 120.400 -0.425 0.000 2.266 29 K HA 0.266 4.585 4.320 -0.001 0.000 0.274 29 K C -1.075 175.348 176.600 -0.295 0.000 1.090 29 K CA -0.410 55.730 56.287 -0.246 0.000 0.925 29 K CB 0.345 32.852 32.500 0.012 0.000 1.225 29 K HN 0.243 nan 8.250 nan 0.000 0.458 30 Y N 1.906 122.200 120.300 -0.009 0.000 2.304 30 Y HA 0.225 4.775 4.550 -0.001 0.000 0.327 30 Y C 0.285 176.270 175.900 0.141 0.000 1.209 30 Y CA -0.362 57.765 58.100 0.045 0.000 1.299 30 Y CB 1.115 39.603 38.460 0.045 0.000 1.249 30 Y HN 0.529 nan 8.280 nan 0.000 0.519 31 E N 1.835 122.242 120.200 0.345 0.000 2.275 31 E HA 0.285 4.635 4.350 -0.001 0.000 0.270 31 E C -1.699 175.092 176.600 0.318 0.000 0.882 31 E CA -0.849 55.744 56.400 0.321 0.000 0.758 31 E CB 1.132 30.961 29.700 0.215 0.000 1.195 31 E HN 0.469 nan 8.360 nan 0.000 0.419 32 F N 2.814 122.901 119.950 0.228 0.000 2.541 32 F HA 0.037 4.564 4.527 -0.001 0.000 0.378 32 F C 0.559 176.431 175.800 0.120 0.000 1.068 32 F CA 0.309 58.436 58.000 0.211 0.000 1.199 32 F CB 0.464 39.646 39.000 0.304 0.000 1.091 32 F HN 0.373 nan 8.300 nan 0.000 0.555 33 D N 4.206 124.666 120.400 0.100 0.000 2.339 33 D HA 0.075 4.714 4.640 -0.001 0.000 0.241 33 D C 0.964 177.343 176.300 0.133 0.000 1.183 33 D CA -0.114 53.939 54.000 0.089 0.000 0.859 33 D CB 1.114 42.002 40.800 0.147 0.000 1.067 33 D HN 0.385 nan 8.370 nan 0.000 0.484 34 K N 2.808 123.268 120.400 0.100 0.000 2.211 34 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 34 K C 1.526 178.182 176.600 0.093 0.000 1.050 34 K CA 0.924 57.281 56.287 0.117 0.000 0.945 34 K CB 0.143 32.649 32.500 0.010 0.000 0.732 34 K HN 0.398 nan 8.250 nan 0.000 0.451 35 E N -0.056 120.175 120.200 0.053 0.000 2.046 35 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 35 E C 1.535 178.173 176.600 0.063 0.000 0.982 35 E CA 1.705 58.129 56.400 0.040 0.000 0.800 35 E CB 0.034 29.739 29.700 0.008 0.000 0.756 35 E HN 0.405 nan 8.360 nan 0.000 0.449 36 S N -1.722 114.030 115.700 0.086 0.000 2.503 36 S HA 0.230 4.699 4.470 -0.001 0.000 0.215 36 S C 1.571 176.218 174.600 0.079 0.000 1.003 36 S CA 0.717 58.970 58.200 0.087 0.000 0.910 36 S CB 0.588 63.867 63.200 0.131 0.000 0.790 36 S HN 0.382 nan 8.310 nan 0.000 0.514 37 G N 1.292 110.157 108.800 0.108 0.000 2.148 37 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.254 37 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.254 37 G C 0.241 175.050 174.900 -0.152 0.000 0.981 37 G CA 0.062 45.258 45.100 0.160 0.000 0.670 37 G HN 1.216 nan 8.290 nan 0.000 0.528 38 A N -0.576 122.126 122.820 -0.197 0.000 2.322 38 A HA 0.765 5.085 4.320 -0.001 0.000 0.269 38 A C 0.139 177.354 177.584 -0.615 0.000 1.094 38 A CA -0.359 51.463 52.037 -0.357 0.000 0.807 38 A CB 0.934 19.785 19.000 -0.249 0.000 1.047 38 A HN 1.092 nan 8.150 nan 0.000 0.487 39 L N 2.003 122.856 121.223 -0.617 0.000 2.261 39 L HA 0.479 4.819 4.340 -0.001 0.000 0.289 39 L C -1.032 175.685 176.870 -0.255 0.000 1.059 39 L CA 0.166 54.746 54.840 -0.433 0.000 0.816 39 L CB -0.460 41.375 42.059 -0.373 0.000 1.191 39 L HN 0.543 nan 8.230 nan 0.000 0.431 40 F N 3.495 123.404 119.950 -0.068 0.000 2.397 40 F HA 0.397 4.924 4.527 -0.001 0.000 0.331 40 F C 0.315 176.182 175.800 0.111 0.000 1.090 40 F CA -0.498 57.510 58.000 0.014 0.000 1.065 40 F CB 1.437 40.432 39.000 -0.008 0.000 1.184 40 F HN 0.032 nan 8.300 nan 0.000 0.499 41 V N 3.246 123.283 119.914 0.205 0.000 2.439 41 V HA -0.013 4.107 4.120 -0.001 0.000 0.271 41 V C 0.471 176.600 176.094 0.059 0.000 1.040 41 V CA 0.001 62.312 62.300 0.019 0.000 1.002 41 V CB 0.900 32.620 31.823 -0.172 0.000 1.000 41 V HN 0.798 nan 8.190 nan 0.000 0.477 42 D N 4.344 124.753 120.400 0.016 0.000 2.149 42 D HA 0.038 4.677 4.640 -0.001 0.000 0.206 42 D C 0.814 177.115 176.300 0.001 0.000 0.967 42 D CA 1.105 55.128 54.000 0.039 0.000 0.848 42 D CB 0.457 41.295 40.800 0.063 0.000 0.998 42 D HN 0.714 nan 8.370 nan 0.000 0.474 43 R N -1.773 118.676 120.500 -0.086 0.000 2.716 43 R HA 0.343 4.683 4.340 -0.001 0.000 0.271 43 R C -1.216 174.947 176.300 -0.228 0.000 1.028 43 R CA -0.782 55.290 56.100 -0.047 0.000 0.883 43 R CB 0.484 30.806 30.300 0.036 0.000 1.250 43 R HN -0.149 nan 8.270 nan 0.000 0.465 44 F N 1.978 121.923 119.950 -0.009 0.000 2.368 44 F HA 0.360 4.886 4.527 -0.001 0.000 0.362 44 F C 0.751 176.557 175.800 0.010 0.000 1.137 44 F CA -0.585 57.410 58.000 -0.008 0.000 1.161 44 F CB 0.831 39.829 39.000 -0.003 0.000 1.265 44 F HN 0.143 nan 8.300 nan 0.000 0.530 45 M N 3.506 123.190 119.600 0.140 0.000 2.248 45 M HA -0.018 4.462 4.480 -0.001 0.000 0.345 45 M C 1.094 177.465 176.300 0.119 0.000 1.243 45 M CA 0.353 55.726 55.300 0.122 0.000 1.090 45 M CB 0.707 33.400 32.600 0.155 0.000 1.683 45 M HN 0.597 nan 8.290 nan 0.000 0.450 46 Q N 0.732 120.577 119.800 0.075 0.000 2.408 46 Q HA 0.055 4.395 4.340 -0.001 0.000 0.205 46 Q C 1.090 177.120 176.000 0.050 0.000 0.919 46 Q CA 0.576 56.415 55.803 0.059 0.000 0.932 46 Q CB 0.011 28.769 28.738 0.032 0.000 1.058 46 Q HN 0.901 nan 8.270 nan 0.000 0.517 47 T N -2.223 112.363 114.554 0.053 0.000 2.865 47 T HA 0.170 4.519 4.350 -0.001 0.000 0.302 47 T C 1.040 175.787 174.700 0.078 0.000 1.078 47 T CA -0.134 61.997 62.100 0.052 0.000 0.942 47 T CB 1.040 69.932 68.868 0.041 0.000 1.387 47 T HN -0.151 nan 8.240 nan 0.000 0.557 48 T N 0.246 114.847 114.554 0.079 0.000 3.105 48 T HA 0.358 4.708 4.350 -0.001 0.000 0.253 48 T C 0.436 175.205 174.700 0.115 0.000 1.047 48 T CA -0.248 61.904 62.100 0.085 0.000 0.944 48 T CB -0.621 68.286 68.868 0.066 0.000 1.016 48 T HN 0.436 nan 8.240 nan 0.000 0.544 49 M N 1.272 120.963 119.600 0.150 0.000 2.277 49 M HA 0.418 4.898 4.480 -0.001 0.000 0.350 49 M C -0.075 176.376 176.300 0.252 0.000 1.180 49 M CA -0.289 55.141 55.300 0.216 0.000 1.103 49 M CB 1.728 34.493 32.600 0.274 0.000 1.577 49 M HN -0.078 nan 8.290 nan 0.000 0.459 50 S N 0.717 116.523 115.700 0.177 0.000 2.578 50 S HA 0.513 4.983 4.470 -0.001 0.000 0.301 50 S C -0.941 173.547 174.600 -0.187 0.000 1.091 50 S CA -0.712 57.553 58.200 0.110 0.000 1.032 50 S CB 0.850 64.095 63.200 0.075 0.000 1.064 50 S HN 0.392 nan 8.310 nan 0.000 0.508 51 Y N 3.300 123.356 120.300 -0.408 0.000 2.811 51 Y HA 0.061 4.610 4.550 -0.001 0.000 0.334 51 Y C -1.131 174.392 175.900 -0.628 0.000 1.247 51 Y CA -0.928 56.657 58.100 -0.859 0.000 1.526 51 Y CB 0.318 38.509 38.460 -0.449 0.000 1.284 51 Y HN 0.496 nan 8.280 nan 0.000 0.586 52 P HA 0.075 nan 4.420 nan 0.000 0.234 52 P C -0.346 176.883 177.300 -0.118 0.000 1.175 52 P CA 0.669 63.578 63.100 -0.319 0.000 0.801 52 P CB 0.493 32.007 31.700 -0.311 0.000 0.891 53 C N -0.318 118.936 119.300 -0.077 0.000 3.044 53 C HA 0.419 4.879 4.460 -0.001 0.000 0.315 53 C C 0.100 175.150 174.990 0.101 0.000 1.320 53 C CA -0.917 58.126 59.018 0.042 0.000 1.582 53 C CB 1.234 29.034 27.740 0.100 0.000 2.039 53 C HN 0.101 nan 8.230 nan 0.000 0.466 54 N N 1.101 119.848 118.700 0.078 0.000 2.492 54 N HA 0.217 4.957 4.740 -0.001 0.000 0.262 54 N C -1.100 174.503 175.510 0.155 0.000 1.202 54 N CA 0.329 53.425 53.050 0.077 0.000 0.926 54 N CB 0.407 38.898 38.487 0.007 0.000 1.078 54 N HN 0.757 nan 8.380 nan 0.000 0.454 55 Y N 0.313 120.620 120.300 0.011 0.000 2.406 55 Y HA 0.611 5.160 4.550 -0.001 0.000 0.340 55 Y C 0.097 176.015 175.900 0.031 0.000 0.975 55 Y CA -0.425 57.714 58.100 0.065 0.000 1.056 55 Y CB 1.168 39.721 38.460 0.154 0.000 1.210 55 Y HN 0.622 nan 8.280 nan 0.000 0.448 56 G N 3.670 111.978 108.800 -0.819 0.000 2.619 56 G HA2 0.451 4.411 3.960 -0.001 0.000 0.146 56 G HA3 0.451 4.411 3.960 -0.001 0.000 0.146 56 G C -1.721 172.917 174.900 -0.437 0.000 1.192 56 G CA -0.109 44.614 45.100 -0.629 0.000 1.063 56 G HN 0.954 nan 8.290 nan 0.000 0.538 57 F N -0.997 118.759 119.950 -0.323 0.000 2.693 57 F HA 0.758 5.285 4.527 -0.000 0.000 0.309 57 F C -1.138 174.554 175.800 -0.179 0.000 1.129 57 F CA -1.679 56.188 58.000 -0.221 0.000 0.948 57 F CB 0.921 39.818 39.000 -0.173 0.000 1.315 57 F HN 0.444 nan 8.300 nan 0.000 0.447 58 I N 3.566 124.190 120.570 0.089 0.000 2.337 58 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 58 I C -2.229 174.000 176.117 0.186 0.000 1.046 58 I CA -1.879 59.431 61.300 0.017 0.000 1.324 58 I CB 0.820 38.826 38.000 0.010 0.000 1.409 58 I HN 0.308 nan 8.210 nan 0.000 0.494 59 P HA 0.014 nan 4.420 nan 0.000 0.269 59 P C -0.422 176.926 177.300 0.081 0.000 1.209 59 P CA 0.227 63.419 63.100 0.154 0.000 0.776 59 P CB 0.369 32.081 31.700 0.020 0.000 0.876 60 D N -1.376 119.069 120.400 0.076 0.000 2.800 60 D HA -0.104 4.535 4.640 -0.001 0.000 0.232 60 D C 0.087 176.404 176.300 0.027 0.000 1.137 60 D CA 1.353 55.374 54.000 0.035 0.000 0.718 60 D CB -1.879 38.933 40.800 0.021 0.000 1.084 60 D HN 0.593 nan 8.370 nan 0.000 0.432 61 T N -2.647 111.929 114.554 0.036 0.000 2.910 61 T HA 0.763 5.112 4.350 -0.001 0.000 0.287 61 T C -0.548 174.154 174.700 0.004 0.000 1.050 61 T CA -1.057 61.056 62.100 0.021 0.000 1.011 61 T CB 2.893 71.779 68.868 0.030 0.000 1.195 61 T HN 0.039 nan 8.240 nan 0.000 0.540 62 L N 2.163 123.385 121.223 -0.002 0.000 2.737 62 L HA 0.501 4.841 4.340 -0.001 0.000 0.261 62 L C 0.038 176.901 176.870 -0.011 0.000 0.949 62 L CA -0.203 54.628 54.840 -0.015 0.000 0.952 62 L CB 1.610 43.660 42.059 -0.015 0.000 1.337 62 L HN 1.148 nan 8.230 nan 0.000 0.430 63 S N 2.394 118.086 115.700 -0.014 0.000 2.686 63 S HA 0.411 4.880 4.470 -0.001 0.000 0.270 63 S C 1.032 175.623 174.600 -0.015 0.000 1.194 63 S CA -0.530 57.663 58.200 -0.011 0.000 0.990 63 S CB 0.739 63.934 63.200 -0.008 0.000 1.029 63 S HN 0.625 nan 8.310 nan 0.000 0.560 64 N N 1.900 120.592 118.700 -0.014 0.000 2.094 64 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 64 N C 1.015 176.513 175.510 -0.019 0.000 1.023 64 N CA 1.806 54.847 53.050 -0.016 0.000 0.857 64 N CB -0.543 37.935 38.487 -0.015 0.000 1.013 64 N HN 0.859 nan 8.380 nan 0.000 0.426 65 D N -0.301 120.086 120.400 -0.022 0.000 2.371 65 D HA -0.003 4.637 4.640 -0.001 0.000 0.234 65 D C 1.103 177.386 176.300 -0.028 0.000 1.049 65 D CA 0.717 54.702 54.000 -0.025 0.000 0.907 65 D CB -0.700 40.084 40.800 -0.026 0.000 0.891 65 D HN 0.257 nan 8.370 nan 0.000 0.531 66 G N 0.022 108.806 108.800 -0.027 0.000 2.168 66 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 66 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 66 G C -0.384 174.491 174.900 -0.042 0.000 0.997 66 G CA 0.379 45.461 45.100 -0.031 0.000 0.708 66 G HN 0.464 nan 8.290 nan 0.000 0.520 67 D N 0.216 120.590 120.400 -0.043 0.000 2.340 67 D HA 0.537 5.177 4.640 -0.001 0.000 0.243 67 D C -2.274 173.987 176.300 -0.065 0.000 0.988 67 D CA -1.502 52.459 54.000 -0.066 0.000 0.959 67 D CB 1.754 42.522 40.800 -0.053 0.000 1.226 67 D HN 0.049 nan 8.370 nan 0.000 0.509 68 P HA 0.038 nan 4.420 nan 0.000 0.271 68 P C -0.111 177.191 177.300 0.002 0.000 1.218 68 P CA -0.383 62.676 63.100 -0.069 0.000 0.780 68 P CB 0.539 32.129 31.700 -0.184 0.000 0.901 69 V N 3.520 123.458 119.914 0.040 0.000 2.493 69 V HA -0.024 4.096 4.120 -0.001 0.000 0.292 69 V C 0.851 176.996 176.094 0.085 0.000 1.016 69 V CA 0.591 62.920 62.300 0.050 0.000 1.097 69 V CB -0.794 31.049 31.823 0.035 0.000 0.947 69 V HN 0.662 nan 8.190 nan 0.000 0.479 70 D N 4.967 125.417 120.400 0.084 0.000 2.326 70 D HA 0.662 5.301 4.640 -0.001 0.000 0.251 70 D C -0.620 175.717 176.300 0.062 0.000 1.023 70 D CA -0.707 53.340 54.000 0.077 0.000 0.966 70 D CB 1.965 42.854 40.800 0.148 0.000 1.156 70 D HN 0.228 nan 8.370 nan 0.000 0.494 71 V N 0.009 119.918 119.914 -0.007 0.000 2.817 71 V HA 0.239 4.358 4.120 -0.001 0.000 0.303 71 V C -0.602 175.558 176.094 0.110 0.000 1.151 71 V CA -0.828 61.490 62.300 0.030 0.000 0.929 71 V CB 1.685 33.479 31.823 -0.048 0.000 1.030 71 V HN 0.487 nan 8.190 nan 0.000 0.427 72 L N 4.621 125.969 121.223 0.210 0.000 2.257 72 L HA 0.563 4.903 4.340 -0.001 0.000 0.290 72 L C -0.362 176.570 176.870 0.103 0.000 1.044 72 L CA -0.587 54.405 54.840 0.253 0.000 0.810 72 L CB 1.528 43.776 42.059 0.315 0.000 1.193 72 L HN 0.415 nan 8.230 nan 0.000 0.425 73 V N 4.820 124.761 119.914 0.046 0.000 2.333 73 V HA 0.203 4.322 4.120 -0.001 0.000 0.274 73 V C 0.330 176.383 176.094 -0.070 0.000 1.028 73 V CA -0.662 61.606 62.300 -0.054 0.000 0.851 73 V CB 1.513 33.271 31.823 -0.107 0.000 1.000 73 V HN 0.398 nan 8.190 nan 0.000 0.456 74 V N 5.217 125.068 119.914 -0.104 0.000 2.470 74 V HA 0.690 4.809 4.120 -0.001 0.000 0.276 74 V C 0.593 176.508 176.094 -0.300 0.000 1.040 74 V CA 0.427 62.670 62.300 -0.095 0.000 1.008 74 V CB 0.767 32.592 31.823 0.003 0.000 0.990 74 V HN 1.054 nan 8.190 nan 0.000 0.477 75 A N 3.095 125.827 122.820 -0.147 0.000 2.593 75 A HA 0.672 4.991 4.320 -0.001 0.000 0.290 75 A C -0.095 177.483 177.584 -0.010 0.000 1.126 75 A CA -0.548 51.387 52.037 -0.169 0.000 0.695 75 A CB 0.932 19.858 19.000 -0.124 0.000 1.290 75 A HN 0.867 nan 8.150 nan 0.000 0.414 76 H N -0.269 118.892 119.070 0.152 0.000 2.539 76 H HA 0.240 4.796 4.556 -0.001 0.000 0.269 76 H C -0.392 174.630 175.328 -0.509 0.000 0.980 76 H CA 0.686 56.637 56.048 -0.163 0.000 1.152 76 H CB 0.212 29.830 29.762 -0.241 0.000 1.407 76 H HN 0.528 nan 8.280 nan 0.000 0.564 77 H N -1.206 117.964 119.070 0.167 0.000 3.064 77 H HA 0.174 4.729 4.556 -0.001 0.000 0.352 77 H C -2.683 172.678 175.328 0.055 0.000 1.260 77 H CA -1.930 54.179 56.048 0.102 0.000 1.160 77 H CB 1.689 31.509 29.762 0.097 0.000 1.879 77 H HN 0.020 nan 8.280 nan 0.000 0.544 78 P HA 0.241 nan 4.420 nan 0.000 0.274 78 P C -0.359 176.986 177.300 0.075 0.000 1.246 78 P CA -0.423 62.738 63.100 0.101 0.000 0.795 78 P CB 1.393 33.144 31.700 0.085 0.000 1.006 79 V N 0.927 120.863 119.914 0.036 0.000 2.962 79 V HA 0.273 4.393 4.120 -0.001 0.000 0.313 79 V C 0.209 176.301 176.094 -0.003 0.000 1.099 79 V CA -1.053 61.252 62.300 0.008 0.000 0.971 79 V CB 2.514 34.329 31.823 -0.014 0.000 1.028 79 V HN 0.510 nan 8.190 nan 0.000 0.430 80 V N 2.818 122.722 119.914 -0.017 0.000 2.963 80 V HA 0.394 4.513 4.120 -0.001 0.000 0.306 80 V C -2.364 173.701 176.094 -0.048 0.000 1.077 80 V CA -1.367 60.916 62.300 -0.029 0.000 1.124 80 V CB 0.016 31.819 31.823 -0.034 0.000 0.987 80 V HN 0.746 nan 8.190 nan 0.000 0.487 81 P HA 0.338 nan 4.420 nan 0.000 0.268 81 P C 0.937 178.199 177.300 -0.064 0.000 1.205 81 P CA 1.553 64.593 63.100 -0.100 0.000 0.771 81 P CB 0.859 32.387 31.700 -0.287 0.000 0.858 82 G N 1.320 110.116 108.800 -0.006 0.000 2.176 82 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 82 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 82 G C 0.319 175.187 174.900 -0.052 0.000 0.979 82 G CA 0.300 45.430 45.100 0.051 0.000 0.641 82 G HN 0.825 nan 8.290 nan 0.000 0.530 83 S N -0.936 114.715 115.700 -0.081 0.000 2.646 83 S HA 0.774 5.243 4.470 -0.001 0.000 0.276 83 S C -0.149 174.365 174.600 -0.144 0.000 1.222 83 S CA -0.253 57.891 58.200 -0.093 0.000 1.014 83 S CB 2.663 65.824 63.200 -0.066 0.000 0.991 83 S HN 1.029 nan 8.310 nan 0.000 0.533 84 V N 2.499 122.331 119.914 -0.136 0.000 2.409 84 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 84 V C -0.455 175.558 176.094 -0.135 0.000 1.020 84 V CA -0.629 61.569 62.300 -0.170 0.000 0.848 84 V CB 0.997 32.723 31.823 -0.161 0.000 0.990 84 V HN 0.851 nan 8.190 nan 0.000 0.430 85 I N 4.601 125.081 120.570 -0.150 0.000 2.336 85 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 85 I C 0.221 176.262 176.117 -0.127 0.000 0.991 85 I CA -0.679 60.545 61.300 -0.126 0.000 1.227 85 I CB 1.407 39.329 38.000 -0.130 0.000 1.366 85 I HN 0.478 nan 8.210 nan 0.000 0.466 86 K N 5.426 125.765 120.400 -0.103 0.000 2.339 86 K HA 0.462 4.782 4.320 -0.001 0.000 0.286 86 K C -0.952 175.587 176.600 -0.100 0.000 1.050 86 K CA -0.260 55.972 56.287 -0.092 0.000 0.956 86 K CB 0.712 33.172 32.500 -0.068 0.000 0.990 86 K HN 0.599 nan 8.250 nan 0.000 0.475 87 C N 1.627 120.867 119.300 -0.100 0.000 3.213 87 C HA 0.594 5.054 4.460 -0.001 0.000 0.319 87 C C -0.875 174.067 174.990 -0.080 0.000 1.386 87 C CA -1.249 57.703 59.018 -0.110 0.000 1.494 87 C CB 1.722 29.387 27.740 -0.124 0.000 1.905 87 C HN 0.935 nan 8.230 nan 0.000 0.456 88 R N 0.729 121.182 120.500 -0.078 0.000 2.575 88 R HA 0.772 5.112 4.340 -0.001 0.000 0.293 88 R C -0.672 175.600 176.300 -0.046 0.000 0.983 88 R CA -0.187 55.882 56.100 -0.051 0.000 0.887 88 R CB 1.300 31.579 30.300 -0.035 0.000 1.184 88 R HN 0.844 nan 8.270 nan 0.000 0.445 89 A N 3.585 126.387 122.820 -0.029 0.000 2.462 89 A HA 0.293 4.613 4.320 -0.001 0.000 0.243 89 A C 0.944 178.527 177.584 -0.002 0.000 1.076 89 A CA -0.499 51.531 52.037 -0.011 0.000 0.773 89 A CB -0.136 18.864 19.000 0.001 0.000 1.010 89 A HN 0.999 nan 8.150 nan 0.000 0.493 90 I N -1.222 119.354 120.570 0.010 0.000 4.439 90 I HA 0.592 4.762 4.170 -0.001 0.000 0.331 90 I C 0.571 176.708 176.117 0.033 0.000 1.345 90 I CA 0.244 61.552 61.300 0.013 0.000 1.193 90 I CB 0.294 38.295 38.000 0.002 0.000 1.221 90 I HN 0.778 nan 8.210 nan 0.000 0.429 91 G N 0.839 109.675 108.800 0.060 0.000 2.341 91 G HA2 0.522 4.482 3.960 -0.001 0.000 0.299 91 G HA3 0.522 4.482 3.960 -0.001 0.000 0.299 91 G C -1.837 173.140 174.900 0.128 0.000 1.274 91 G CA -0.263 44.900 45.100 0.105 0.000 0.853 91 G HN -0.033 nan 8.290 nan 0.000 0.493 92 V N 0.005 120.030 119.914 0.183 0.000 2.932 92 V HA 0.630 4.750 4.120 -0.001 0.000 0.307 92 V C -1.143 175.027 176.094 0.126 0.000 1.147 92 V CA -0.699 61.674 62.300 0.122 0.000 0.951 92 V CB 1.826 33.685 31.823 0.059 0.000 1.031 92 V HN 0.908 nan 8.190 nan 0.000 0.426 93 L N 5.315 126.509 121.223 -0.049 0.000 2.275 93 L HA 0.667 5.007 4.340 -0.001 0.000 0.288 93 L C -0.329 176.352 176.870 -0.315 0.000 1.046 93 L CA -0.080 54.543 54.840 -0.363 0.000 0.805 93 L CB 1.286 43.076 42.059 -0.450 0.000 1.193 93 L HN 0.575 nan 8.230 nan 0.000 0.426 94 M N 6.756 126.140 119.600 -0.360 0.000 2.180 94 M HA 0.457 4.937 4.480 -0.001 0.000 0.350 94 M C -0.626 175.525 176.300 -0.249 0.000 1.125 94 M CA 0.036 55.197 55.300 -0.233 0.000 1.031 94 M CB 1.109 33.611 32.600 -0.162 0.000 1.623 94 M HN 0.638 nan 8.290 nan 0.000 0.451 95 M N 2.278 121.759 119.600 -0.198 0.000 2.631 95 M HA 0.501 4.980 4.480 -0.001 0.000 0.288 95 M C -0.583 175.645 176.300 -0.120 0.000 1.260 95 M CA -0.615 54.580 55.300 -0.175 0.000 0.842 95 M CB 3.798 36.254 32.600 -0.239 0.000 1.743 95 M HN 0.649 nan 8.290 nan 0.000 0.461 96 E N 0.510 120.657 120.200 -0.088 0.000 2.343 96 E HA 0.659 5.008 4.350 -0.001 0.000 0.270 96 E C -2.072 174.344 176.600 -0.307 0.000 0.895 96 E CA -0.839 55.492 56.400 -0.114 0.000 0.767 96 E CB 2.562 32.266 29.700 0.006 0.000 1.248 96 E HN 0.624 nan 8.360 nan 0.000 0.440 97 D N 0.456 120.540 120.400 -0.526 0.000 2.837 97 D HA 0.005 4.645 4.640 -0.001 0.000 0.294 97 D C 0.744 176.317 176.300 -1.212 0.000 1.158 97 D CA -0.580 52.754 54.000 -1.112 0.000 1.073 97 D CB 0.039 40.434 40.800 -0.675 0.000 1.419 97 D HN 0.512 nan 8.370 nan 0.000 0.584 98 E N -0.398 118.984 120.200 -1.363 0.000 2.510 98 E HA -0.073 4.277 4.350 -0.001 0.000 0.202 98 E C -0.193 176.242 176.600 -0.275 0.000 1.072 98 E CA 0.542 56.509 56.400 -0.721 0.000 0.883 98 E CB -0.395 29.007 29.700 -0.497 0.000 0.818 98 E HN 0.255 nan 8.360 nan 0.000 0.548 99 S N -0.649 114.875 115.700 -0.292 0.000 3.088 99 S HA 0.490 4.959 4.470 -0.001 0.000 0.249 99 S C 0.152 174.676 174.600 -0.127 0.000 0.877 99 S CA -0.198 57.909 58.200 -0.154 0.000 1.184 99 S CB 1.144 64.260 63.200 -0.140 0.000 1.170 99 S HN 0.730 nan 8.310 nan 0.000 0.603 100 G N 1.509 110.225 108.800 -0.139 0.000 2.318 100 G HA2 0.059 4.018 3.960 -0.001 0.000 0.367 100 G HA3 0.059 4.018 3.960 -0.001 0.000 0.367 100 G C -2.002 172.834 174.900 -0.107 0.000 1.260 100 G CA -1.163 43.883 45.100 -0.090 0.000 1.055 100 G HN 0.142 nan 8.290 nan 0.000 0.484 101 L N 1.341 122.519 121.223 -0.074 0.000 2.292 101 L HA 0.673 5.013 4.340 -0.001 0.000 0.284 101 L C -0.140 176.680 176.870 -0.083 0.000 1.065 101 L CA -0.254 54.541 54.840 -0.074 0.000 0.806 101 L CB 1.017 43.047 42.059 -0.049 0.000 1.175 101 L HN 0.714 nan 8.230 nan 0.000 0.431 102 D N 1.996 122.333 120.400 -0.104 0.000 2.502 102 D HA 0.495 5.134 4.640 -0.001 0.000 0.249 102 D C -0.860 175.367 176.300 -0.121 0.000 1.092 102 D CA -0.287 53.650 54.000 -0.106 0.000 0.839 102 D CB 1.536 42.259 40.800 -0.129 0.000 1.264 102 D HN 0.503 nan 8.370 nan 0.000 0.511 103 E N 2.104 122.251 120.200 -0.089 0.000 2.238 103 E HA 0.527 4.876 4.350 -0.001 0.000 0.267 103 E C -0.720 175.841 176.600 -0.066 0.000 0.887 103 E CA -0.957 55.387 56.400 -0.094 0.000 0.769 103 E CB 2.241 31.907 29.700 -0.056 0.000 1.187 103 E HN 0.158 nan 8.360 nan 0.000 0.416 104 K N 2.181 122.530 120.400 -0.084 0.000 2.507 104 K HA 0.374 4.694 4.320 -0.001 0.000 0.252 104 K C -0.918 175.695 176.600 0.021 0.000 0.943 104 K CA -0.822 55.458 56.287 -0.013 0.000 0.808 104 K CB 1.768 34.245 32.500 -0.039 0.000 1.142 104 K HN 0.320 nan 8.250 nan 0.000 0.426 105 I N 3.462 124.061 120.570 0.048 0.000 2.648 105 I HA -0.033 4.137 4.170 -0.001 0.000 0.284 105 I C 0.122 176.288 176.117 0.082 0.000 1.153 105 I CA 0.100 61.432 61.300 0.054 0.000 1.426 105 I CB 0.259 38.278 38.000 0.033 0.000 1.381 105 I HN 0.358 nan 8.210 nan 0.000 0.571 106 I N 6.285 126.915 120.570 0.100 0.000 2.315 106 I HA 0.600 4.770 4.170 -0.001 0.000 0.291 106 I C 0.337 176.483 176.117 0.048 0.000 1.006 106 I CA -0.473 60.894 61.300 0.111 0.000 1.265 106 I CB 0.360 38.468 38.000 0.180 0.000 1.387 106 I HN 0.619 nan 8.210 nan 0.000 0.475 107 A N 6.461 129.286 122.820 0.008 0.000 2.498 107 A HA 0.873 5.192 4.320 -0.001 0.000 0.298 107 A C -0.680 176.830 177.584 -0.124 0.000 1.075 107 A CA -0.568 51.438 52.037 -0.051 0.000 0.714 107 A CB 2.100 21.062 19.000 -0.064 0.000 1.299 107 A HN 0.544 nan 8.150 nan 0.000 0.407 108 V N -1.486 118.318 119.914 -0.183 0.000 2.815 108 V HA 0.797 4.917 4.120 -0.001 0.000 0.314 108 V C -2.981 172.880 176.094 -0.388 0.000 1.064 108 V CA -2.838 59.218 62.300 -0.407 0.000 0.952 108 V CB 1.330 32.943 31.823 -0.350 0.000 1.020 108 V HN 0.637 nan 8.190 nan 0.000 0.439 109 P HA 0.162 nan 4.420 nan 0.000 0.267 109 P C 0.330 177.528 177.300 -0.170 0.000 1.200 109 P CA 0.349 63.255 63.100 -0.324 0.000 0.772 109 P CB 0.119 31.609 31.700 -0.350 0.000 0.855 110 T N -0.953 113.546 114.554 -0.092 0.000 2.795 110 T HA 0.050 4.399 4.350 -0.001 0.000 0.314 110 T C 1.229 175.935 174.700 0.010 0.000 1.069 110 T CA -0.186 61.894 62.100 -0.034 0.000 1.071 110 T CB -0.049 68.802 68.868 -0.028 0.000 0.988 110 T HN 0.176 nan 8.240 nan 0.000 0.543 111 S N 0.290 116.012 115.700 0.036 0.000 2.481 111 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 111 S C 1.911 176.546 174.600 0.057 0.000 0.996 111 S CA 0.422 58.664 58.200 0.069 0.000 0.942 111 S CB -0.240 63.001 63.200 0.069 0.000 0.768 111 S HN 0.649 nan 8.310 nan 0.000 0.520 112 K N 0.957 121.377 120.400 0.033 0.000 2.062 112 K HA 0.085 4.405 4.320 -0.001 0.000 0.205 112 K C 1.873 178.492 176.600 0.031 0.000 1.051 112 K CA 0.813 57.116 56.287 0.026 0.000 0.941 112 K CB -0.199 32.307 32.500 0.011 0.000 0.719 112 K HN 0.306 nan 8.250 nan 0.000 0.440 113 L N 0.275 121.512 121.223 0.024 0.000 2.027 113 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 113 L C 0.572 177.486 176.870 0.074 0.000 1.074 113 L CA 1.123 55.979 54.840 0.028 0.000 0.745 113 L CB -0.150 41.906 42.059 -0.006 0.000 0.898 113 L HN 0.202 nan 8.230 nan 0.000 0.433 114 D N -1.117 119.348 120.400 0.108 0.000 2.365 114 D HA 0.117 4.756 4.640 -0.001 0.000 0.235 114 D C 0.284 176.728 176.300 0.240 0.000 1.368 114 D CA -0.320 53.804 54.000 0.206 0.000 1.001 114 D CB 1.643 42.638 40.800 0.326 0.000 1.364 114 D HN -0.105 nan 8.370 nan 0.000 0.577 115 I N 2.980 123.654 120.570 0.174 0.000 2.756 115 I HA -0.144 4.025 4.170 -0.001 0.000 0.262 115 I C 2.094 178.314 176.117 0.173 0.000 1.225 115 I CA 1.708 63.095 61.300 0.145 0.000 1.472 115 I CB -0.137 37.919 38.000 0.095 0.000 1.094 115 I HN 0.497 nan 8.210 nan 0.000 0.454 116 T N -3.154 111.516 114.554 0.194 0.000 3.118 116 T HA -0.049 4.301 4.350 -0.001 0.000 0.260 116 T C 1.351 176.078 174.700 0.045 0.000 1.139 116 T CA 0.684 62.862 62.100 0.130 0.000 1.085 116 T CB -0.746 68.179 68.868 0.095 0.000 0.934 116 T HN 0.248 nan 8.240 nan 0.000 0.518 117 F N 1.117 121.126 119.950 0.098 0.000 2.727 117 F HA 0.328 4.854 4.527 -0.001 0.000 0.302 117 F C 1.739 177.502 175.800 -0.062 0.000 1.097 117 F CA -0.757 57.211 58.000 -0.052 0.000 1.330 117 F CB -0.018 38.932 39.000 -0.082 0.000 1.084 117 F HN 0.117 nan 8.300 nan 0.000 0.578 118 D N 0.237 120.755 120.400 0.197 0.000 2.123 118 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 118 D C 1.970 178.347 176.300 0.129 0.000 0.992 118 D CA 1.666 55.758 54.000 0.153 0.000 0.833 118 D CB -0.093 40.798 40.800 0.151 0.000 0.954 118 D HN 0.568 nan 8.370 nan 0.000 0.455 119 H N -1.633 117.460 119.070 0.039 0.000 2.556 119 H HA 0.145 4.701 4.556 -0.000 0.000 0.268 119 H C -0.003 175.341 175.328 0.027 0.000 0.996 119 H CA -0.153 55.907 56.048 0.020 0.000 1.157 119 H CB -0.008 29.752 29.762 -0.003 0.000 1.355 119 H HN 0.012 nan 8.280 nan 0.000 0.597 120 I N 2.432 122.839 120.570 -0.271 0.000 2.281 120 I HA 0.105 4.274 4.170 -0.001 0.000 0.293 120 I C 0.409 176.500 176.117 -0.043 0.000 1.085 120 I CA -0.281 60.911 61.300 -0.179 0.000 1.257 120 I CB 1.137 39.068 38.000 -0.114 0.000 1.430 120 I HN 0.342 nan 8.210 nan 0.000 0.489 121 K N 3.148 123.531 120.400 -0.028 0.000 2.399 121 K HA 0.295 4.614 4.320 -0.001 0.000 0.196 121 K C 0.495 177.089 176.600 -0.010 0.000 1.117 121 K CA 0.263 56.546 56.287 -0.007 0.000 0.965 121 K CB 1.475 33.978 32.500 0.005 0.000 0.983 121 K HN 0.450 nan 8.250 nan 0.000 0.531 122 E N 0.126 120.313 120.200 -0.022 0.000 2.446 122 E HA 0.162 4.511 4.350 -0.001 0.000 0.276 122 E C 0.638 177.203 176.600 -0.058 0.000 0.969 122 E CA -0.592 55.791 56.400 -0.029 0.000 0.800 122 E CB 1.538 31.223 29.700 -0.025 0.000 1.341 122 E HN -0.250 nan 8.360 nan 0.000 0.460 123 L N 1.266 122.440 121.223 -0.082 0.000 2.129 123 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 123 L C 1.425 178.177 176.870 -0.196 0.000 1.087 123 L CA 1.771 56.507 54.840 -0.175 0.000 0.757 123 L CB -0.674 41.223 42.059 -0.269 0.000 0.896 123 L HN 0.474 nan 8.230 nan 0.000 0.434 124 D N -0.644 119.672 120.400 -0.138 0.000 2.310 124 D HA -0.124 4.516 4.640 -0.001 0.000 0.212 124 D C 1.509 177.758 176.300 -0.085 0.000 0.965 124 D CA 0.641 54.570 54.000 -0.118 0.000 0.879 124 D CB 0.074 40.828 40.800 -0.076 0.000 0.921 124 D HN 0.359 nan 8.370 nan 0.000 0.510 125 D N -0.222 120.133 120.400 -0.075 0.000 2.323 125 D HA 0.033 4.673 4.640 -0.001 0.000 0.209 125 D C 0.784 177.047 176.300 -0.061 0.000 0.973 125 D CA 0.092 54.061 54.000 -0.052 0.000 0.874 125 D CB 0.534 41.300 40.800 -0.056 0.000 0.930 125 D HN 0.230 nan 8.370 nan 0.000 0.521 126 L N 0.928 122.105 121.223 -0.078 0.000 2.397 126 L HA 0.115 4.455 4.340 -0.001 0.000 0.271 126 L C 0.806 177.640 176.870 -0.059 0.000 1.148 126 L CA -0.746 54.057 54.840 -0.062 0.000 0.825 126 L CB 1.048 43.065 42.059 -0.071 0.000 1.117 126 L HN 0.020 nan 8.230 nan 0.000 0.456 127 C N 3.736 123.019 119.300 -0.029 0.000 1.986 127 C HA -0.098 4.362 4.460 -0.001 0.000 0.404 127 C C 1.993 176.966 174.990 -0.028 0.000 1.551 127 C CA -0.342 58.665 59.018 -0.018 0.000 1.457 127 C CB -0.547 27.195 27.740 0.003 0.000 2.639 127 C HN 0.853 nan 8.230 nan 0.000 0.590 128 E N 3.778 123.960 120.200 -0.029 0.000 2.110 128 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 128 E C 1.788 178.391 176.600 0.006 0.000 0.988 128 E CA 1.449 57.831 56.400 -0.029 0.000 0.804 128 E CB -0.332 29.356 29.700 -0.021 0.000 0.745 128 E HN 0.919 nan 8.360 nan 0.000 0.458 129 M N 0.525 120.132 119.600 0.013 0.000 2.200 129 M HA -0.062 4.418 4.480 -0.001 0.000 0.265 129 M C 2.011 178.338 176.300 0.046 0.000 1.066 129 M CA 0.728 56.045 55.300 0.027 0.000 1.127 129 M CB -0.291 32.318 32.600 0.016 0.000 1.379 129 M HN 0.139 nan 8.290 nan 0.000 0.420 130 L N 0.097 121.345 121.223 0.041 0.000 2.012 130 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 130 L C 2.043 178.975 176.870 0.103 0.000 1.073 130 L CA 2.021 56.898 54.840 0.061 0.000 0.748 130 L CB -0.795 41.295 42.059 0.051 0.000 0.891 130 L HN 0.274 nan 8.230 nan 0.000 0.431 131 K N -0.626 119.823 120.400 0.081 0.000 2.025 131 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 131 K C 2.173 178.941 176.600 0.280 0.000 1.049 131 K CA 1.523 57.901 56.287 0.152 0.000 0.933 131 K CB -0.137 32.321 32.500 -0.070 0.000 0.714 131 K HN 0.278 nan 8.250 nan 0.000 0.438 132 K N 0.439 120.953 120.400 0.190 0.000 2.113 132 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 132 K C 2.211 178.945 176.600 0.223 0.000 1.047 132 K CA 1.407 57.816 56.287 0.204 0.000 0.928 132 K CB -0.084 32.489 32.500 0.122 0.000 0.716 132 K HN 0.090 nan 8.250 nan 0.000 0.446 133 R N 1.067 121.673 120.500 0.176 0.000 2.090 133 R HA -0.040 4.300 4.340 -0.001 0.000 0.228 133 R C 2.129 178.576 176.300 0.245 0.000 1.110 133 R CA 0.884 57.086 56.100 0.170 0.000 0.973 133 R CB -0.092 30.265 30.300 0.096 0.000 0.869 133 R HN 0.108 nan 8.270 nan 0.000 0.440 134 I N 0.213 120.935 120.570 0.254 0.000 2.202 134 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 134 I C 2.166 178.520 176.117 0.394 0.000 1.091 134 I CA 1.015 62.495 61.300 0.301 0.000 1.368 134 I CB -0.186 38.029 38.000 0.358 0.000 1.058 134 I HN 0.037 nan 8.210 nan 0.000 0.410 135 V N 0.594 120.725 119.914 0.362 0.000 2.332 135 V HA -0.359 3.761 4.120 -0.001 0.000 0.248 135 V C 2.539 178.800 176.094 0.279 0.000 1.055 135 V CA 2.238 64.705 62.300 0.279 0.000 1.038 135 V CB -1.012 30.965 31.823 0.257 0.000 0.651 135 V HN 0.540 nan 8.190 nan 0.000 0.450 136 H N -1.088 118.118 119.070 0.226 0.000 2.423 136 H HA -0.193 4.363 4.556 -0.001 0.000 0.297 136 H C 2.217 177.699 175.328 0.258 0.000 1.075 136 H CA 2.086 58.291 56.048 0.262 0.000 1.342 136 H CB 0.002 29.904 29.762 0.233 0.000 1.395 136 H HN 0.487 nan 8.280 nan 0.000 0.530 137 F N 0.554 120.558 119.950 0.090 0.000 2.098 137 F HA -0.123 4.403 4.527 -0.000 0.000 0.294 137 F C 1.914 177.561 175.800 -0.255 0.000 1.107 137 F CA 1.141 59.052 58.000 -0.148 0.000 1.234 137 F CB -0.958 37.812 39.000 -0.382 0.000 1.002 137 F HN -0.029 nan 8.300 nan 0.000 0.472 138 F N 1.430 121.234 119.950 -0.244 0.000 2.216 138 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 138 F C 2.369 178.106 175.800 -0.105 0.000 1.085 138 F CA 1.759 59.578 58.000 -0.301 0.000 1.326 138 F CB -0.754 38.166 39.000 -0.134 0.000 1.027 138 F HN 0.130 nan 8.300 nan 0.000 0.497 139 E N -1.647 118.531 120.200 -0.037 0.000 2.427 139 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 139 E C 1.099 177.390 176.600 -0.515 0.000 1.028 139 E CA 0.678 56.924 56.400 -0.257 0.000 0.864 139 E CB -0.015 29.469 29.700 -0.360 0.000 0.813 139 E HN 0.533 nan 8.360 nan 0.000 0.514 140 H N -1.921 117.059 119.070 -0.150 0.000 3.622 140 H HA 0.004 4.559 4.556 -0.001 0.000 0.259 140 H C 1.317 176.524 175.328 -0.201 0.000 1.145 140 H CA 0.132 56.060 56.048 -0.200 0.000 1.178 140 H CB 0.310 29.873 29.762 -0.331 0.000 1.542 140 H HN 0.257 nan 8.280 nan 0.000 0.586 141 Y N 1.665 121.689 120.300 -0.459 0.000 2.509 141 Y HA 0.154 4.704 4.550 -0.000 0.000 0.293 141 Y C 1.169 176.896 175.900 -0.289 0.000 1.133 141 Y CA 0.385 58.163 58.100 -0.538 0.000 1.283 141 Y CB -0.085 37.607 38.460 -1.281 0.000 1.001 141 Y HN -0.153 nan 8.280 nan 0.000 0.555 142 K N 0.224 120.223 120.400 -0.668 0.000 2.399 142 K HA 0.047 4.367 4.320 -0.001 0.000 0.204 142 K C 0.405 176.867 176.600 -0.231 0.000 1.023 142 K CA 0.232 56.184 56.287 -0.557 0.000 1.127 142 K CB 0.248 32.364 32.500 -0.641 0.000 0.856 142 K HN 0.180 nan 8.250 nan 0.000 0.514 143 D N 1.222 121.540 120.400 -0.137 0.000 2.265 143 D HA -0.111 4.528 4.640 -0.001 0.000 0.208 143 D C 1.195 177.477 176.300 -0.030 0.000 0.977 143 D CA 1.069 55.049 54.000 -0.034 0.000 0.871 143 D CB 0.298 41.112 40.800 0.024 0.000 0.925 143 D HN 0.218 nan 8.370 nan 0.000 0.485 144 L N 0.446 121.637 121.223 -0.053 0.000 2.769 144 L HA 0.190 4.529 4.340 -0.001 0.000 0.240 144 L C 0.055 176.902 176.870 -0.037 0.000 1.163 144 L CA 0.002 54.824 54.840 -0.030 0.000 0.962 144 L CB 0.452 42.500 42.059 -0.018 0.000 1.258 144 L HN -0.217 nan 8.230 nan 0.000 0.513 145 E N 1.604 121.767 120.200 -0.062 0.000 2.146 145 E HA 0.207 4.557 4.350 -0.001 0.000 0.282 145 E C -0.449 176.133 176.600 -0.030 0.000 0.989 145 E CA -0.502 55.865 56.400 -0.054 0.000 0.799 145 E CB 1.407 31.050 29.700 -0.094 0.000 1.088 145 E HN 0.065 nan 8.360 nan 0.000 0.397 146 K N 0.977 121.368 120.400 -0.014 0.000 2.491 146 K HA -0.011 4.309 4.320 -0.001 0.000 0.279 146 K C 0.994 177.598 176.600 0.007 0.000 1.026 146 K CA 1.041 57.329 56.287 0.001 0.000 1.070 146 K CB 0.229 32.730 32.500 0.001 0.000 0.887 146 K HN 0.907 nan 8.250 nan 0.000 0.481 147 G N 2.690 111.511 108.800 0.035 0.000 2.176 147 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 147 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 147 G C -0.183 174.775 174.900 0.097 0.000 0.979 147 G CA 0.051 45.190 45.100 0.065 0.000 0.641 147 G HN 0.530 nan 8.290 nan 0.000 0.530 148 K N 0.134 120.565 120.400 0.052 0.000 2.203 148 K HA 0.688 5.008 4.320 -0.001 0.000 0.251 148 K C -0.085 176.556 176.600 0.068 0.000 0.944 148 K CA -0.462 55.800 56.287 -0.041 0.000 0.829 148 K CB 1.867 34.290 32.500 -0.128 0.000 1.125 148 K HN 0.560 nan 8.250 nan 0.000 0.430 149 W N -0.508 120.725 121.300 -0.112 0.000 3.161 149 W HA 0.459 5.119 4.660 -0.001 0.000 0.314 149 W C -2.254 174.206 176.519 -0.099 0.000 1.245 149 W CA -0.835 56.439 57.345 -0.119 0.000 1.191 149 W CB 0.124 29.527 29.460 -0.095 0.000 1.392 149 W HN 0.189 nan 8.180 nan 0.000 0.568 150 V N 2.215 122.236 119.914 0.178 0.000 2.686 150 V HA 0.480 4.600 4.120 -0.001 0.000 0.306 150 V C -0.513 175.756 176.094 0.291 0.000 1.065 150 V CA -0.795 61.548 62.300 0.072 0.000 0.894 150 V CB 1.801 33.658 31.823 0.057 0.000 1.004 150 V HN 0.503 nan 8.190 nan 0.000 0.424 151 K N 2.953 123.553 120.400 0.333 0.000 2.324 151 K HA 0.767 5.086 4.320 -0.001 0.000 0.253 151 K C -1.416 175.215 176.600 0.052 0.000 0.932 151 K CA -0.554 55.851 56.287 0.198 0.000 0.799 151 K CB 2.280 34.934 32.500 0.257 0.000 1.154 151 K HN 0.463 nan 8.250 nan 0.000 0.425 152 V N 3.555 123.458 119.914 -0.020 0.000 2.465 152 V HA 0.120 4.239 4.120 -0.001 0.000 0.279 152 V C 1.129 177.165 176.094 -0.097 0.000 1.045 152 V CA -0.056 62.174 62.300 -0.117 0.000 0.938 152 V CB 1.282 32.998 31.823 -0.178 0.000 0.986 152 V HN 1.095 nan 8.190 nan 0.000 0.467 153 T N 0.770 115.248 114.554 -0.126 0.000 2.990 153 T HA 0.526 4.876 4.350 -0.001 0.000 0.249 153 T C 0.684 175.332 174.700 -0.086 0.000 1.039 153 T CA 0.509 62.565 62.100 -0.073 0.000 1.036 153 T CB 0.684 69.523 68.868 -0.047 0.000 0.994 153 T HN 1.136 nan 8.240 nan 0.000 0.489 154 G N -0.490 108.194 108.800 -0.193 0.000 2.336 154 G HA2 0.430 4.390 3.960 -0.001 0.000 0.286 154 G HA3 0.430 4.390 3.960 -0.001 0.000 0.286 154 G C -2.341 172.325 174.900 -0.390 0.000 1.269 154 G CA -1.186 43.811 45.100 -0.172 0.000 0.873 154 G HN 0.260 nan 8.290 nan 0.000 0.494 155 W N -0.355 120.950 121.300 0.008 0.000 2.819 155 W HA 0.664 5.324 4.660 -0.000 0.000 0.337 155 W C 0.383 176.904 176.519 0.005 0.000 1.077 155 W CA -0.177 57.172 57.345 0.007 0.000 1.226 155 W CB 2.551 32.019 29.460 0.014 0.000 1.419 155 W HN 0.863 nan 8.180 nan 0.000 0.502 156 G N 0.847 109.801 108.800 0.257 0.000 2.537 156 G HA2 0.390 4.350 3.960 -0.001 0.000 0.323 156 G HA3 0.390 4.350 3.960 -0.001 0.000 0.323 156 G C -1.175 173.808 174.900 0.139 0.000 1.207 156 G CA -0.587 44.603 45.100 0.151 0.000 0.976 156 G HN 0.408 nan 8.290 nan 0.000 0.487 157 D N -1.051 119.401 120.400 0.088 0.000 2.354 157 D HA 0.066 4.706 4.640 -0.001 0.000 0.238 157 D C 1.671 178.002 176.300 0.052 0.000 1.250 157 D CA 0.071 54.107 54.000 0.059 0.000 0.911 157 D CB 0.948 41.773 40.800 0.042 0.000 1.163 157 D HN 0.387 nan 8.370 nan 0.000 0.456 158 K N 0.526 120.947 120.400 0.035 0.000 2.147 158 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 158 K C 1.600 178.214 176.600 0.023 0.000 1.049 158 K CA 0.691 56.994 56.287 0.027 0.000 0.936 158 K CB -0.072 32.438 32.500 0.016 0.000 0.722 158 K HN 0.275 nan 8.250 nan 0.000 0.446 159 V N 1.103 121.030 119.914 0.022 0.000 2.591 159 V HA -0.148 3.971 4.120 -0.001 0.000 0.249 159 V C 1.597 177.702 176.094 0.019 0.000 1.053 159 V CA 1.575 63.886 62.300 0.017 0.000 1.068 159 V CB -0.186 31.647 31.823 0.016 0.000 0.689 159 V HN 0.322 nan 8.190 nan 0.000 0.462 160 K N 0.192 120.607 120.400 0.025 0.000 2.148 160 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 160 K C 2.199 178.813 176.600 0.024 0.000 1.050 160 K CA 1.308 57.610 56.287 0.025 0.000 0.942 160 K CB -0.320 32.200 32.500 0.034 0.000 0.724 160 K HN 0.540 nan 8.250 nan 0.000 0.446 161 A N 1.718 124.555 122.820 0.028 0.000 1.872 161 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 161 A C 1.928 179.521 177.584 0.015 0.000 1.187 161 A CA 1.290 53.343 52.037 0.026 0.000 0.614 161 A CB -0.324 18.696 19.000 0.033 0.000 0.826 161 A HN 0.239 nan 8.150 nan 0.000 0.442 162 E N -0.517 119.690 120.200 0.013 0.000 2.023 162 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 162 E C 2.123 178.727 176.600 0.006 0.000 1.003 162 E CA 1.755 58.160 56.400 0.007 0.000 0.809 162 E CB -0.492 29.212 29.700 0.006 0.000 0.755 162 E HN 0.604 nan 8.360 nan 0.000 0.449 163 T N 2.199 116.758 114.554 0.008 0.000 2.567 163 T HA -0.253 4.096 4.350 -0.001 0.000 0.261 163 T C 1.741 176.444 174.700 0.006 0.000 1.123 163 T CA 1.454 63.558 62.100 0.007 0.000 1.166 163 T CB -0.495 68.378 68.868 0.008 0.000 0.860 163 T HN 0.004 nan 8.240 nan 0.000 0.436 164 L N 0.367 121.594 121.223 0.007 0.000 2.089 164 L HA -0.080 4.260 4.340 -0.001 0.000 0.213 164 L C 2.376 179.249 176.870 0.005 0.000 1.079 164 L CA 1.436 56.280 54.840 0.006 0.000 0.758 164 L CB -1.274 40.789 42.059 0.008 0.000 0.891 164 L HN 0.388 nan 8.230 nan 0.000 0.433 165 I N -0.839 119.734 120.570 0.006 0.000 2.193 165 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 165 I C 2.491 178.610 176.117 0.002 0.000 1.084 165 I CA 1.047 62.349 61.300 0.004 0.000 1.365 165 I CB -0.239 37.761 38.000 0.001 0.000 1.064 165 I HN 0.149 nan 8.210 nan 0.000 0.410 166 K N 1.473 121.874 120.400 0.002 0.000 2.113 166 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 166 K C 1.814 178.414 176.600 0.001 0.000 1.047 166 K CA 1.787 58.074 56.287 0.001 0.000 0.928 166 K CB -0.137 32.364 32.500 0.001 0.000 0.716 166 K HN 0.346 nan 8.250 nan 0.000 0.446 167 E N -1.431 118.770 120.200 0.001 0.000 2.285 167 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 167 E C 1.804 178.404 176.600 -0.000 0.000 0.997 167 E CA 0.807 57.207 56.400 0.000 0.000 0.845 167 E CB 0.053 29.753 29.700 0.000 0.000 0.782 167 E HN 0.564 nan 8.360 nan 0.000 0.491 168 G N 0.574 109.375 108.800 0.002 0.000 2.603 168 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.214 168 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.214 168 G C 1.497 176.398 174.900 0.003 0.000 1.140 168 G CA -0.054 45.048 45.100 0.002 0.000 0.800 168 G HN 0.063 nan 8.290 nan 0.000 0.533 169 I N 0.720 121.291 120.570 0.003 0.000 2.206 169 I HA -0.046 4.124 4.170 -0.001 0.000 0.239 169 I C 2.194 178.311 176.117 0.000 0.000 1.078 169 I CA 0.867 62.168 61.300 0.002 0.000 1.367 169 I CB -0.048 37.952 38.000 0.001 0.000 1.078 169 I HN -0.022 nan 8.210 nan 0.000 0.413 170 D N 0.679 121.079 120.400 -0.000 0.000 2.123 170 D HA -0.231 4.409 4.640 -0.001 0.000 0.196 170 D C 2.151 178.450 176.300 -0.002 0.000 0.992 170 D CA 1.185 55.185 54.000 -0.001 0.000 0.833 170 D CB -0.334 40.466 40.800 -0.001 0.000 0.954 170 D HN 0.164 nan 8.370 nan 0.000 0.455 171 R N 0.450 120.949 120.500 -0.002 0.000 2.285 171 R HA -0.063 4.277 4.340 -0.001 0.000 0.213 171 R C 0.720 177.017 176.300 -0.005 0.000 1.068 171 R CA 0.193 56.291 56.100 -0.004 0.000 1.004 171 R CB 0.053 30.350 30.300 -0.005 0.000 0.873 171 R HN 0.120 nan 8.270 nan 0.000 0.467 172 N N 0.000 118.698 118.700 -0.003 0.000 1.763 172 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 172 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 172 N CB 0.000 38.487 38.487 0.000 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667