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 3dus_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSAGERVT MScKSSRNQK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.008 54.000 0.012 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 0.809 121.385 120.570 0.010 0.000 2.826 2 I HA 0.038 4.230 4.170 0.035 0.000 0.295 2 I C 0.244 176.365 176.117 0.006 0.000 1.213 2 I CA 0.309 61.610 61.300 0.003 0.000 1.436 2 I CB 0.616 38.615 38.000 -0.001 0.000 1.348 2 I HN -0.016 nan 8.210 nan 0.000 0.570 3 V N 8.134 128.053 119.914 0.008 0.000 2.409 3 V HA 0.364 4.505 4.120 0.035 0.000 0.291 3 V C -0.036 176.070 176.094 0.020 0.000 1.020 3 V CA -0.538 61.772 62.300 0.017 0.000 0.848 3 V CB 1.678 33.513 31.823 0.021 0.000 0.990 3 V HN 0.439 nan 8.190 nan 0.000 0.430 4 L N 5.306 126.543 121.223 0.022 0.000 2.276 4 L HA 0.520 4.881 4.340 0.035 0.000 0.286 4 L C 0.425 177.319 176.870 0.041 0.000 1.024 4 L CA -0.302 54.550 54.840 0.020 0.000 0.826 4 L CB 1.713 43.762 42.059 -0.016 0.000 1.211 4 L HN 0.752 nan 8.230 nan 0.000 0.422 5 T N -0.016 114.568 114.554 0.050 0.000 2.749 5 T HA 0.463 4.834 4.350 0.035 0.000 0.287 5 T C -0.270 174.476 174.700 0.076 0.000 0.970 5 T CA -0.833 61.303 62.100 0.060 0.000 0.980 5 T CB 1.130 70.031 68.868 0.055 0.000 0.924 5 T HN 0.506 nan 8.240 nan 0.000 0.456 6 Q N 2.086 121.936 119.800 0.082 0.000 2.256 6 Q HA 0.609 4.970 4.340 0.035 0.000 0.257 6 Q C -0.569 175.495 176.000 0.107 0.000 0.936 6 Q CA -0.855 55.016 55.803 0.114 0.000 0.903 6 Q CB 1.987 30.797 28.738 0.120 0.000 1.263 6 Q HN 0.748 nan 8.270 nan 0.000 0.440 7 S N 2.211 117.986 115.700 0.125 0.000 2.538 7 S HA 0.662 5.154 4.470 0.035 0.000 0.288 7 S C -2.563 172.093 174.600 0.093 0.000 1.108 7 S CA -1.623 56.633 58.200 0.093 0.000 0.971 7 S CB 1.209 64.456 63.200 0.078 0.000 1.041 7 S HN 0.299 nan 8.310 nan 0.000 0.483 8 P HA 0.429 nan 4.420 nan 0.000 0.312 8 P C 0.433 177.767 177.300 0.057 0.000 1.308 8 P CA -0.470 62.663 63.100 0.055 0.000 0.743 8 P CB 0.385 32.110 31.700 0.041 0.000 1.364 9 S N -1.776 113.951 115.700 0.045 0.000 2.357 9 S HA 0.017 4.508 4.470 0.035 0.000 0.221 9 S C 0.999 175.621 174.600 0.036 0.000 1.031 9 S CA 1.067 59.290 58.200 0.039 0.000 0.982 9 S CB -0.320 62.900 63.200 0.032 0.000 0.853 9 S HN 0.592 nan 8.310 nan 0.000 0.458 10 S N 0.038 115.760 115.700 0.036 0.000 2.588 10 S HA 0.753 5.244 4.470 0.035 0.000 0.275 10 S C -1.813 172.809 174.600 0.036 0.000 1.130 10 S CA -0.995 57.228 58.200 0.037 0.000 0.855 10 S CB 1.363 64.581 63.200 0.030 0.000 1.116 10 S HN 0.449 nan 8.310 nan 0.000 0.472 11 L N 1.014 122.261 121.223 0.039 0.000 2.641 11 L HA 0.914 5.275 4.340 0.035 0.000 0.261 11 L C -0.843 176.045 176.870 0.031 0.000 0.926 11 L CA -0.941 53.917 54.840 0.030 0.000 0.917 11 L CB 0.991 43.065 42.059 0.024 0.000 1.361 11 L HN 0.775 nan 8.230 nan 0.000 0.417 12 A N 3.285 126.119 122.820 0.023 0.000 2.295 12 A HA 0.976 5.317 4.320 0.035 0.000 0.318 12 A C -0.151 177.441 177.584 0.013 0.000 1.134 12 A CA -0.109 51.941 52.037 0.021 0.000 0.827 12 A CB 1.648 20.659 19.000 0.018 0.000 1.136 12 A HN 1.623 nan 8.150 nan 0.000 0.493 13 V N -1.453 118.469 119.914 0.012 0.000 3.225 13 V HA 0.671 4.812 4.120 0.035 0.000 0.293 13 V C -0.263 175.832 176.094 0.002 0.000 1.405 13 V CA -0.830 61.472 62.300 0.002 0.000 1.038 13 V CB 1.170 32.990 31.823 -0.006 0.000 1.123 13 V HN 0.850 nan 8.190 nan 0.000 0.447 14 S N 1.381 117.078 115.700 -0.004 0.000 2.610 14 S HA 0.780 5.271 4.470 0.035 0.000 0.273 14 S C 0.558 175.152 174.600 -0.010 0.000 1.274 14 S CA 0.055 58.252 58.200 -0.005 0.000 1.023 14 S CB 1.479 64.675 63.200 -0.007 0.000 0.962 14 S HN 1.713 nan 8.310 nan 0.000 0.523 15 A N 1.124 123.939 122.820 -0.008 0.000 2.520 15 A HA 0.498 4.839 4.320 0.035 0.000 0.235 15 A C 1.519 179.088 177.584 -0.024 0.000 1.065 15 A CA 0.330 52.358 52.037 -0.014 0.000 0.764 15 A CB -1.014 17.981 19.000 -0.008 0.000 1.002 15 A HN 1.864 nan 8.150 nan 0.000 0.502 16 G N 0.274 109.052 108.800 -0.037 0.000 2.217 16 G HA2 -0.218 3.764 3.960 0.035 0.000 0.246 16 G HA3 -0.218 3.764 3.960 0.035 0.000 0.246 16 G C 0.289 175.159 174.900 -0.050 0.000 0.990 16 G CA 0.642 45.716 45.100 -0.044 0.000 0.627 16 G HN 1.406 nan 8.290 nan 0.000 0.522 17 E N 1.004 121.175 120.200 -0.048 0.000 2.322 17 E HA 0.529 4.900 4.350 0.035 0.000 0.257 17 E C 0.070 176.629 176.600 -0.069 0.000 1.155 17 E CA -0.793 55.578 56.400 -0.050 0.000 0.936 17 E CB 0.670 30.347 29.700 -0.038 0.000 1.130 17 E HN 0.465 nan 8.360 nan 0.000 0.465 18 R N 0.706 121.166 120.500 -0.067 0.000 2.295 18 R HA 0.440 4.801 4.340 0.035 0.000 0.324 18 R C -0.631 175.621 176.300 -0.079 0.000 0.968 18 R CA -0.652 55.398 56.100 -0.084 0.000 0.837 18 R CB 0.914 31.168 30.300 -0.075 0.000 1.133 18 R HN 0.475 nan 8.270 nan 0.000 0.450 19 V N 0.453 120.307 119.914 -0.101 0.000 2.864 19 V HA 0.726 4.868 4.120 0.035 0.000 0.314 19 V C -0.552 175.472 176.094 -0.117 0.000 1.073 19 V CA -0.562 61.681 62.300 -0.094 0.000 0.956 19 V CB 2.036 33.804 31.823 -0.091 0.000 1.023 19 V HN 0.744 nan 8.190 nan 0.000 0.435 20 T N 5.277 119.776 114.554 -0.092 0.000 2.916 20 T HA 0.840 5.211 4.350 0.035 0.000 0.292 20 T C -0.432 174.224 174.700 -0.073 0.000 1.055 20 T CA -0.645 61.395 62.100 -0.100 0.000 1.009 20 T CB 1.624 70.455 68.868 -0.063 0.000 1.118 20 T HN 1.143 nan 8.240 nan 0.000 0.497 21 M N -0.228 119.328 119.600 -0.074 0.000 2.465 21 M HA 0.713 5.214 4.480 0.035 0.000 0.284 21 M C -0.999 175.384 176.300 0.138 0.000 1.212 21 M CA -0.887 54.427 55.300 0.022 0.000 0.910 21 M CB 2.251 34.865 32.600 0.023 0.000 1.725 21 M HN 0.485 nan 8.290 nan 0.000 0.477 22 S N 0.994 116.814 115.700 0.201 0.000 2.525 22 S HA 0.666 5.157 4.470 0.035 0.000 0.290 22 S C -1.152 173.657 174.600 0.347 0.000 1.152 22 S CA -0.469 57.883 58.200 0.253 0.000 1.072 22 S CB 1.297 64.588 63.200 0.152 0.000 1.027 22 S HN 0.829 nan 8.310 nan 0.000 0.500 23 c N 5.394 124.233 118.600 0.398 0.000 2.322 23 c HA 0.789 5.380 4.570 0.035 0.000 0.324 23 c C -0.725 173.516 174.090 0.253 0.000 1.249 23 c CA -0.680 55.805 56.329 0.260 0.000 1.453 23 c CB 0.114 42.687 42.510 0.105 0.000 2.145 23 c HN 0.960 nan 8.230 nan 0.000 0.466 24 K N 3.642 124.138 120.400 0.161 0.000 2.292 24 K HA 0.683 5.024 4.320 0.035 0.000 0.257 24 K C -0.559 176.108 176.600 0.112 0.000 0.940 24 K CA 0.023 56.392 56.287 0.137 0.000 0.811 24 K CB 1.696 34.250 32.500 0.090 0.000 1.120 24 K HN 0.669 nan 8.250 nan 0.000 0.428 25 S N 2.003 117.777 115.700 0.123 0.000 2.593 25 S HA 0.359 4.851 4.470 0.035 0.000 0.297 25 S C 0.314 174.938 174.600 0.040 0.000 1.112 25 S CA -0.614 57.638 58.200 0.087 0.000 1.043 25 S CB 1.329 64.615 63.200 0.143 0.000 1.054 25 S HN 0.658 nan 8.310 nan 0.000 0.516 26 S N 2.265 117.974 115.700 0.015 0.000 2.461 26 S HA 0.084 4.575 4.470 0.035 0.000 0.228 26 S C 1.292 175.879 174.600 -0.022 0.000 1.005 26 S CA 0.886 59.086 58.200 -0.000 0.000 0.942 26 S CB -0.430 62.769 63.200 -0.002 0.000 0.776 26 S HN 0.821 nan 8.310 nan 0.000 0.514 27 R N 0.720 121.228 120.500 0.013 0.000 1.203 27 R HA -0.236 4.125 4.340 0.035 0.000 0.009 27 R C 0.390 176.688 176.300 -0.003 0.000 0.961 27 R CA 1.671 57.771 56.100 -0.001 0.000 1.984 27 R CB -2.044 28.248 30.300 -0.013 0.000 0.124 27 R HN 0.550 nan 8.270 nan 0.000 0.732 28 N N 2.063 120.763 118.700 0.000 0.000 2.461 28 N HA -0.007 4.754 4.740 0.035 0.000 0.188 28 N C -0.497 174.978 175.510 -0.058 0.000 1.134 28 N CA 0.522 53.546 53.050 -0.043 0.000 0.878 28 N CB 0.183 38.623 38.487 -0.078 0.000 0.972 28 N HN 0.557 nan 8.380 nan 0.000 0.456 29 Q N -0.137 119.663 119.800 -0.001 0.000 2.468 29 Q HA -0.135 4.227 4.340 0.035 0.000 0.289 29 Q C -1.060 174.937 176.000 -0.004 0.000 1.299 29 Q CA 0.775 56.585 55.803 0.011 0.000 0.838 29 Q CB -0.762 27.971 28.738 -0.010 0.000 1.195 29 Q HN 0.437 nan 8.270 nan 0.000 0.456 30 K N 0.949 121.370 120.400 0.036 0.000 2.259 30 K HA 0.394 4.735 4.320 0.035 0.000 0.252 30 K C -0.150 176.601 176.600 0.250 0.000 0.936 30 K CA -0.837 55.438 56.287 -0.020 0.000 0.810 30 K CB 1.092 33.354 32.500 -0.397 0.000 1.143 30 K HN 0.076 nan 8.250 nan 0.000 0.427 31 N N 2.406 121.263 118.700 0.262 0.000 2.406 31 N HA 0.100 4.861 4.740 0.035 0.000 0.251 31 N C -0.514 175.226 175.510 0.384 0.000 1.069 31 N CA -0.054 53.242 53.050 0.411 0.000 0.947 31 N CB 0.388 39.183 38.487 0.514 0.000 1.111 31 N HN 0.400 nan 8.380 nan 0.000 0.497 32 Y N 2.547 123.005 120.300 0.263 0.000 2.734 32 Y HA 0.169 4.735 4.550 0.028 0.000 0.353 32 Y C 0.178 176.112 175.900 0.056 0.000 1.244 32 Y CA -0.406 57.833 58.100 0.231 0.000 1.950 32 Y CB 0.106 38.717 38.460 0.251 0.000 2.028 32 Y HN 0.395 nan 8.280 nan 0.000 0.421 33 L N 1.550 122.777 121.223 0.006 0.000 2.431 33 L HA 0.919 5.280 4.340 0.035 0.000 0.266 33 L C -1.239 175.527 176.870 -0.174 0.000 0.978 33 L CA -0.530 54.153 54.840 -0.262 0.000 0.822 33 L CB 1.693 43.247 42.059 -0.841 0.000 1.310 33 L HN 0.175 nan 8.230 nan 0.000 0.409 34 A N 3.245 125.956 122.820 -0.182 0.000 2.435 34 A HA 0.766 5.107 4.320 0.035 0.000 0.304 34 A C -2.082 175.411 177.584 -0.152 0.000 1.064 34 A CA -0.444 51.530 52.037 -0.105 0.000 0.727 34 A CB 0.803 19.764 19.000 -0.064 0.000 1.284 34 A HN 0.702 nan 8.150 nan 0.000 0.415 35 W N 0.304 121.540 121.300 -0.106 0.000 2.496 35 W HA 0.655 5.335 4.660 0.033 0.000 0.327 35 W C -1.023 175.422 176.519 -0.123 0.000 1.086 35 W CA 0.353 57.714 57.345 0.027 0.000 1.222 35 W CB 1.201 30.683 29.460 0.036 0.000 1.304 35 W HN 0.570 nan 8.180 nan 0.000 0.547 36 Y N 1.412 121.969 120.300 0.429 0.000 2.373 36 Y HA 0.242 4.812 4.550 0.033 0.000 0.336 36 Y C 0.032 176.104 175.900 0.285 0.000 0.979 36 Y CA -1.343 56.945 58.100 0.313 0.000 1.080 36 Y CB 1.849 40.502 38.460 0.323 0.000 1.190 36 Y HN 0.311 nan 8.280 nan 0.000 0.446 37 Q N 3.467 123.394 119.800 0.212 0.000 2.257 37 Q HA 0.355 4.717 4.340 0.035 0.000 0.255 37 Q C -1.173 174.803 176.000 -0.040 0.000 0.920 37 Q CA -0.679 55.072 55.803 -0.085 0.000 0.927 37 Q CB 1.331 29.979 28.738 -0.151 0.000 1.229 37 Q HN 0.793 nan 8.270 nan 0.000 0.433 38 Q N 3.980 123.705 119.800 -0.126 0.000 2.414 38 Q HA 0.280 4.641 4.340 0.035 0.000 0.256 38 Q C -1.344 174.606 176.000 -0.083 0.000 0.974 38 Q CA -0.504 55.279 55.803 -0.033 0.000 0.723 38 Q CB 1.167 29.957 28.738 0.088 0.000 1.281 38 Q HN 0.540 nan 8.270 nan 0.000 0.470 39 K N 3.471 123.832 120.400 -0.066 0.000 2.355 39 K HA 0.228 4.569 4.320 0.035 0.000 0.270 39 K C -2.386 174.202 176.600 -0.021 0.000 1.003 39 K CA -1.551 54.710 56.287 -0.044 0.000 0.957 39 K CB 0.198 32.686 32.500 -0.019 0.000 0.939 39 K HN 0.394 nan 8.250 nan 0.000 0.482 40 P HA -0.100 nan 4.420 nan 0.000 0.260 40 P C 0.488 177.786 177.300 -0.004 0.000 1.185 40 P CA 1.059 64.157 63.100 -0.003 0.000 0.763 40 P CB 0.283 31.985 31.700 0.002 0.000 0.776 41 G N 2.083 110.879 108.800 -0.006 0.000 2.162 41 G HA2 -0.256 3.726 3.960 0.035 0.000 0.260 41 G HA3 -0.256 3.726 3.960 0.035 0.000 0.260 41 G C 0.007 174.899 174.900 -0.013 0.000 0.976 41 G CA -0.096 44.998 45.100 -0.009 0.000 0.655 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 Q N -0.118 119.674 119.800 -0.014 0.000 2.378 42 Q HA 0.656 5.018 4.340 0.035 0.000 0.276 42 Q C 0.285 176.271 176.000 -0.023 0.000 1.083 42 Q CA -0.271 55.523 55.803 -0.015 0.000 0.856 42 Q CB 1.674 30.406 28.738 -0.010 0.000 1.383 42 Q HN 0.556 nan 8.270 nan 0.000 0.458 43 S N 0.310 115.996 115.700 -0.023 0.000 2.565 43 S HA 0.421 4.913 4.470 0.035 0.000 0.274 43 S C -2.327 172.264 174.600 -0.016 0.000 1.309 43 S CA -1.170 57.011 58.200 -0.031 0.000 1.043 43 S CB 0.242 63.426 63.200 -0.028 0.000 0.939 43 S HN 0.261 nan 8.310 nan 0.000 0.504 44 P HA 0.177 nan 4.420 nan 0.000 0.270 44 P C -0.685 176.671 177.300 0.093 0.000 1.221 44 P CA -0.202 62.919 63.100 0.036 0.000 0.788 44 P CB 0.317 32.007 31.700 -0.018 0.000 0.904 45 K N 1.610 122.101 120.400 0.152 0.000 2.535 45 K HA 0.358 4.699 4.320 0.035 0.000 0.250 45 K C -1.347 175.308 176.600 0.092 0.000 0.948 45 K CA -0.949 55.401 56.287 0.104 0.000 0.796 45 K CB 1.118 33.630 32.500 0.020 0.000 1.216 45 K HN 0.236 nan 8.250 nan 0.000 0.432 46 L N 5.130 126.360 121.223 0.013 0.000 2.477 46 L HA 0.060 4.421 4.340 0.035 0.000 0.272 46 L C -0.030 176.731 176.870 -0.181 0.000 1.157 46 L CA 0.179 54.864 54.840 -0.257 0.000 0.889 46 L CB 0.475 42.407 42.059 -0.212 0.000 1.158 46 L HN 0.858 nan 8.230 nan 0.000 0.473 47 L N 6.033 127.129 121.223 -0.212 0.000 2.265 47 L HA 0.380 4.741 4.340 0.035 0.000 0.195 47 L C 0.447 177.249 176.870 -0.114 0.000 1.083 47 L CA 1.015 55.752 54.840 -0.172 0.000 0.798 47 L CB -0.128 41.819 42.059 -0.187 0.000 0.989 47 L HN 0.516 nan 8.230 nan 0.000 0.472 48 I N -1.612 118.913 120.570 -0.075 0.000 2.769 48 I HA 0.295 4.487 4.170 0.035 0.000 0.298 48 I C -1.268 174.826 176.117 -0.038 0.000 1.128 48 I CA -0.979 60.279 61.300 -0.070 0.000 1.031 48 I CB 2.318 40.334 38.000 0.028 0.000 1.235 48 I HN 0.016 nan 8.210 nan 0.000 0.423 49 Y N 1.062 121.261 120.300 -0.169 0.000 2.634 49 Y HA 0.565 5.139 4.550 0.040 0.000 0.340 49 Y C -0.810 175.031 175.900 -0.098 0.000 1.058 49 Y CA -1.742 56.200 58.100 -0.263 0.000 1.081 49 Y CB 0.527 38.659 38.460 -0.547 0.000 1.295 49 Y HN 0.591 nan 8.280 nan 0.000 0.487 50 W N 0.964 122.305 121.300 0.068 0.000 5.692 50 W HA -0.261 4.399 4.660 -0.000 0.000 0.371 50 W C 1.117 177.651 176.519 0.025 0.000 1.354 50 W CA 2.424 59.764 57.345 -0.009 0.000 0.955 50 W CB -2.078 27.377 29.460 -0.009 0.000 2.465 50 W HN 1.614 nan 8.180 nan 0.000 1.554 51 A N -2.565 120.387 122.820 0.220 0.000 2.624 51 A HA -0.412 3.929 4.320 0.035 0.000 0.235 51 A C 1.713 179.447 177.584 0.251 0.000 0.588 51 A CA 3.859 56.063 52.037 0.278 0.000 1.172 51 A CB -2.028 17.238 19.000 0.444 0.000 1.370 51 A HN 1.374 nan 8.150 nan 0.000 0.695 52 S N -2.610 113.183 115.700 0.155 0.000 2.628 52 S HA 0.355 4.847 4.470 0.035 0.000 0.246 52 S C 0.461 175.041 174.600 -0.033 0.000 1.062 52 S CA 1.058 59.304 58.200 0.077 0.000 1.028 52 S CB 0.017 63.272 63.200 0.091 0.000 0.985 52 S HN 0.963 nan 8.310 nan 0.000 0.551 53 T N 3.886 118.360 114.554 -0.133 0.000 2.750 53 T HA 0.251 4.622 4.350 0.035 0.000 0.286 53 T C -0.050 174.338 174.700 -0.520 0.000 0.911 53 T CA -0.074 61.813 62.100 -0.355 0.000 1.130 53 T CB 0.147 68.672 68.868 -0.573 0.000 0.873 53 T HN 0.282 nan 8.240 nan 0.000 0.536 54 R N 2.636 122.977 120.500 -0.264 0.000 2.442 54 R HA 0.106 4.467 4.340 0.035 0.000 0.291 54 R C 0.548 176.746 176.300 -0.169 0.000 1.069 54 R CA -0.452 55.544 56.100 -0.174 0.000 1.022 54 R CB 0.496 30.761 30.300 -0.059 0.000 0.976 54 R HN 0.571 nan 8.270 nan 0.000 0.443 55 E N 1.673 121.824 120.200 -0.082 0.000 2.408 55 E HA 0.015 4.386 4.350 0.035 0.000 0.259 55 E C -0.798 175.819 176.600 0.029 0.000 1.110 55 E CA 0.126 56.564 56.400 0.064 0.000 0.929 55 E CB 0.795 30.540 29.700 0.075 0.000 0.971 55 E HN 0.441 nan 8.360 nan 0.000 0.438 56 S N 1.798 117.526 115.700 0.046 0.000 2.537 56 S HA 0.388 4.879 4.470 0.035 0.000 0.286 56 S C 1.045 175.656 174.600 0.019 0.000 1.299 56 S CA 0.381 58.598 58.200 0.028 0.000 1.067 56 S CB 0.422 63.637 63.200 0.025 0.000 0.864 56 S HN 0.875 nan 8.310 nan 0.000 0.494 57 G N 1.744 110.558 108.800 0.023 0.000 2.299 57 G HA2 -0.277 3.705 3.960 0.035 0.000 0.237 57 G HA3 -0.277 3.705 3.960 0.035 0.000 0.237 57 G C 0.170 175.094 174.900 0.041 0.000 1.027 57 G CA -0.108 45.008 45.100 0.027 0.000 0.619 57 G HN 0.795 nan 8.290 nan 0.000 0.513 58 V N 3.662 123.597 119.914 0.034 0.000 2.540 58 V HA 0.341 4.482 4.120 0.035 0.000 0.297 58 V C -1.045 175.132 176.094 0.138 0.000 1.024 58 V CA -0.555 61.782 62.300 0.062 0.000 1.105 58 V CB 0.675 32.494 31.823 -0.005 0.000 0.938 58 V HN 0.271 nan 8.190 nan 0.000 0.482 59 P HA 0.109 nan 4.420 nan 0.000 0.268 59 P C 0.144 177.538 177.300 0.155 0.000 1.208 59 P CA -0.160 63.048 63.100 0.181 0.000 0.777 59 P CB 0.515 32.328 31.700 0.187 0.000 0.875 60 D N 0.652 121.084 120.400 0.053 0.000 2.218 60 D HA -0.153 4.508 4.640 0.035 0.000 0.204 60 D C 1.788 178.071 176.300 -0.029 0.000 0.976 60 D CA 0.997 55.008 54.000 0.018 0.000 0.853 60 D CB -0.347 40.450 40.800 -0.005 0.000 0.939 60 D HN 0.492 nan 8.370 nan 0.000 0.481 61 R N 0.270 120.702 120.500 -0.113 0.000 2.241 61 R HA -0.058 4.303 4.340 0.035 0.000 0.224 61 R C 0.034 176.139 176.300 -0.326 0.000 1.101 61 R CA 0.437 56.389 56.100 -0.247 0.000 0.995 61 R CB -0.658 29.430 30.300 -0.353 0.000 0.870 61 R HN 0.087 nan 8.270 nan 0.000 0.463 62 F N 2.084 121.988 119.950 -0.076 0.000 2.413 62 F HA 0.237 4.786 4.527 0.037 0.000 0.359 62 F C -0.008 175.718 175.800 -0.125 0.000 1.122 62 F CA -0.131 57.800 58.000 -0.114 0.000 1.160 62 F CB 1.575 40.526 39.000 -0.081 0.000 1.146 62 F HN -0.149 nan 8.300 nan 0.000 0.514 63 T N 2.616 117.164 114.554 -0.010 0.000 2.840 63 T HA 0.557 4.928 4.350 0.035 0.000 0.287 63 T C 0.108 174.742 174.700 -0.111 0.000 0.991 63 T CA -0.845 61.225 62.100 -0.049 0.000 0.964 63 T CB 1.501 70.335 68.868 -0.057 0.000 0.954 63 T HN 0.724 nan 8.240 nan 0.000 0.438 64 G N 1.699 110.451 108.800 -0.080 0.000 2.400 64 G HA2 0.697 4.679 3.960 0.035 0.000 0.333 64 G HA3 0.697 4.679 3.960 0.035 0.000 0.333 64 G C -0.542 174.394 174.900 0.060 0.000 1.143 64 G CA -0.607 44.453 45.100 -0.068 0.000 0.914 64 G HN 0.882 nan 8.290 nan 0.000 0.480 65 S N -0.461 115.321 115.700 0.136 0.000 2.656 65 S HA 0.943 5.434 4.470 0.035 0.000 0.273 65 S C -0.047 174.693 174.600 0.234 0.000 1.168 65 S CA -0.066 58.226 58.200 0.153 0.000 0.817 65 S CB 1.555 64.791 63.200 0.062 0.000 1.146 65 S HN 2.588 nan 8.310 nan 0.000 0.475 66 G N -0.111 108.756 108.800 0.112 0.000 2.555 66 G HA2 0.442 4.423 3.960 0.035 0.000 0.686 66 G HA3 0.442 4.423 3.960 0.035 0.000 0.686 66 G C -0.500 174.284 174.900 -0.195 0.000 1.275 66 G CA 0.127 45.184 45.100 -0.072 0.000 0.871 66 G HN 2.441 nan 8.290 nan 0.000 0.603 67 S N -0.899 114.473 115.700 -0.546 0.000 2.578 67 S HA 0.962 5.453 4.470 0.035 0.000 0.272 67 S C 1.046 175.365 174.600 -0.469 0.000 1.145 67 S CA 0.762 58.715 58.200 -0.412 0.000 0.835 67 S CB 1.305 64.471 63.200 -0.055 0.000 1.104 67 S HN 3.217 nan 8.310 nan 0.000 0.458 68 G N 1.752 110.449 108.800 -0.172 0.000 2.779 68 G HA2 -0.319 3.663 3.960 0.035 0.000 0.284 68 G HA3 -0.319 3.663 3.960 0.035 0.000 0.284 68 G C 0.944 175.808 174.900 -0.059 0.000 1.326 68 G CA 1.334 46.384 45.100 -0.083 0.000 0.983 68 G HN 2.287 nan 8.290 nan 0.000 0.555 69 T N -1.825 112.644 114.554 -0.143 0.000 2.985 69 T HA 0.457 4.828 4.350 0.035 0.000 0.254 69 T C 0.202 174.858 174.700 -0.074 0.000 1.021 69 T CA 1.220 63.312 62.100 -0.013 0.000 0.957 69 T CB 0.548 69.410 68.868 -0.009 0.000 1.047 69 T HN 0.409 nan 8.240 nan 0.000 0.511 70 D N 0.965 121.144 120.400 -0.368 0.000 2.349 70 D HA 0.619 5.280 4.640 0.035 0.000 0.232 70 D C -1.255 174.714 176.300 -0.551 0.000 1.071 70 D CA -0.252 53.586 54.000 -0.271 0.000 0.832 70 D CB 0.900 41.605 40.800 -0.158 0.000 1.086 70 D HN 0.260 nan 8.370 nan 0.000 0.504 71 F N 0.346 120.383 119.950 0.145 0.000 2.599 71 F HA 0.640 5.188 4.527 0.036 0.000 0.311 71 F C 0.377 176.376 175.800 0.332 0.000 1.076 71 F CA -0.926 57.219 58.000 0.243 0.000 0.937 71 F CB 2.270 41.448 39.000 0.295 0.000 1.282 71 F HN 0.096 nan 8.300 nan 0.000 0.460 72 T N 0.062 114.907 114.554 0.486 0.000 2.916 72 T HA 0.710 5.081 4.350 0.035 0.000 0.305 72 T C -1.885 172.763 174.700 -0.087 0.000 1.119 72 T CA -0.750 61.510 62.100 0.266 0.000 1.008 72 T CB 1.797 70.723 68.868 0.095 0.000 1.129 72 T HN 0.604 nan 8.240 nan 0.000 0.480 73 L N 2.284 123.166 121.223 -0.568 0.000 2.305 73 L HA 0.711 5.072 4.340 0.035 0.000 0.284 73 L C -0.402 176.184 176.870 -0.474 0.000 1.013 73 L CA 0.088 54.370 54.840 -0.929 0.000 0.819 73 L CB 1.738 42.718 42.059 -1.798 0.000 1.227 73 L HN 0.971 nan 8.230 nan 0.000 0.417 74 T N 6.537 120.895 114.554 -0.327 0.000 2.779 74 T HA 0.584 4.955 4.350 0.035 0.000 0.280 74 T C -0.131 174.435 174.700 -0.223 0.000 0.987 74 T CA -0.106 61.860 62.100 -0.224 0.000 0.966 74 T CB 0.757 69.536 68.868 -0.149 0.000 0.933 74 T HN 0.412 nan 8.240 nan 0.000 0.442 75 I N 3.521 123.946 120.570 -0.241 0.000 2.405 75 I HA 0.314 4.506 4.170 0.035 0.000 0.280 75 I C -0.400 175.567 176.117 -0.249 0.000 1.027 75 I CA -0.951 60.163 61.300 -0.310 0.000 1.161 75 I CB 0.675 38.469 38.000 -0.342 0.000 1.300 75 I HN 0.465 nan 8.210 nan 0.000 0.463 76 N N 5.261 123.820 118.700 -0.236 0.000 2.402 76 N HA 0.431 5.192 4.740 0.035 0.000 0.252 76 N C 0.569 175.974 175.510 -0.175 0.000 1.118 76 N CA 0.182 53.130 53.050 -0.170 0.000 0.945 76 N CB 1.084 39.490 38.487 -0.133 0.000 1.147 76 N HN 0.889 nan 8.380 nan 0.000 0.495 77 G N 0.913 109.628 108.800 -0.142 0.000 2.643 77 G HA2 -0.210 3.772 3.960 0.035 0.000 0.280 77 G HA3 -0.210 3.772 3.960 0.035 0.000 0.280 77 G C -0.262 174.554 174.900 -0.140 0.000 1.120 77 G CA -0.691 44.337 45.100 -0.121 0.000 1.165 77 G HN 0.447 nan 8.290 nan 0.000 0.540 78 V N 2.561 122.401 119.914 -0.124 0.000 2.540 78 V HA 0.138 4.279 4.120 0.035 0.000 0.297 78 V C 0.973 177.029 176.094 -0.063 0.000 1.024 78 V CA 0.258 62.492 62.300 -0.109 0.000 1.105 78 V CB 1.025 32.808 31.823 -0.067 0.000 0.938 78 V HN 0.667 nan 8.190 nan 0.000 0.482 79 Q N 3.445 123.214 119.800 -0.051 0.000 2.169 79 Q HA 0.512 4.873 4.340 0.035 0.000 0.234 79 Q C 1.349 177.363 176.000 0.024 0.000 0.980 79 Q CA -0.052 55.743 55.803 -0.013 0.000 0.941 79 Q CB 1.298 30.031 28.738 -0.009 0.000 1.199 79 Q HN 0.705 nan 8.270 nan 0.000 0.496 80 A N 0.792 123.628 122.820 0.026 0.000 1.972 80 A HA -0.196 4.146 4.320 0.035 0.000 0.219 80 A C 1.659 179.277 177.584 0.057 0.000 1.169 80 A CA 1.677 53.736 52.037 0.037 0.000 0.635 80 A CB -0.240 18.776 19.000 0.026 0.000 0.810 80 A HN 0.736 nan 8.150 nan 0.000 0.446 81 E N 0.441 120.681 120.200 0.067 0.000 2.333 81 E HA -0.121 4.250 4.350 0.035 0.000 0.198 81 E C 0.927 177.609 176.600 0.136 0.000 1.007 81 E CA 1.079 57.532 56.400 0.088 0.000 0.845 81 E CB -0.121 29.635 29.700 0.094 0.000 0.766 81 E HN 0.549 nan 8.360 nan 0.000 0.507 82 D N -0.071 120.430 120.400 0.168 0.000 2.317 82 D HA -0.032 4.629 4.640 0.035 0.000 0.211 82 D C 0.519 176.973 176.300 0.256 0.000 0.966 82 D CA 0.096 54.270 54.000 0.289 0.000 0.876 82 D CB -0.043 40.920 40.800 0.273 0.000 0.927 82 D HN 0.191 nan 8.370 nan 0.000 0.519 83 L N 0.867 122.179 121.223 0.148 0.000 2.700 83 L HA 0.201 4.562 4.340 0.035 0.000 0.272 83 L C -0.160 176.743 176.870 0.055 0.000 1.176 83 L CA 0.068 54.973 54.840 0.109 0.000 0.961 83 L CB -0.259 41.840 42.059 0.067 0.000 1.249 83 L HN 0.011 nan 8.230 nan 0.000 0.487 84 A N 3.579 126.416 122.820 0.028 0.000 2.481 84 A HA 0.454 4.795 4.320 0.035 0.000 0.295 84 A C -1.307 176.160 177.584 -0.194 0.000 0.986 84 A CA -0.650 51.314 52.037 -0.122 0.000 0.617 84 A CB 0.447 19.299 19.000 -0.246 0.000 1.364 84 A HN 0.287 nan 8.150 nan 0.000 0.452 85 V N 0.826 120.619 119.914 -0.201 0.000 2.583 85 V HA 0.435 4.576 4.120 0.035 0.000 0.287 85 V C -0.850 175.033 176.094 -0.352 0.000 1.051 85 V CA 0.193 62.370 62.300 -0.206 0.000 1.010 85 V CB 0.548 32.261 31.823 -0.183 0.000 0.988 85 V HN 0.658 nan 8.190 nan 0.000 0.478 86 Y N 3.735 123.973 120.300 -0.103 0.000 2.328 86 Y HA 0.590 5.160 4.550 0.034 0.000 0.337 86 Y C -0.449 175.456 175.900 0.009 0.000 0.966 86 Y CA -0.548 57.609 58.100 0.094 0.000 1.136 86 Y CB 1.360 39.955 38.460 0.225 0.000 1.170 86 Y HN 0.527 nan 8.280 nan 0.000 0.470 87 Y N 2.079 122.638 120.300 0.432 0.000 2.377 87 Y HA 0.513 5.084 4.550 0.035 0.000 0.339 87 Y C 0.230 176.253 175.900 0.205 0.000 1.011 87 Y CA -1.367 56.922 58.100 0.315 0.000 1.093 87 Y CB 1.208 39.856 38.460 0.314 0.000 1.201 87 Y HN 0.694 nan 8.280 nan 0.000 0.455 88 c N 2.483 121.044 118.600 -0.064 0.000 2.366 88 c HA 0.820 5.411 4.570 0.035 0.000 0.345 88 c C -0.526 173.419 174.090 -0.240 0.000 1.209 88 c CA -1.112 54.876 56.329 -0.569 0.000 2.050 88 c CB 0.812 42.563 42.510 -1.263 0.000 2.359 88 c HN 0.923 nan 8.230 nan 0.000 0.527 89 K N 2.560 122.779 120.400 -0.302 0.000 2.482 89 K HA 0.422 4.763 4.320 0.035 0.000 0.251 89 K C -1.004 175.414 176.600 -0.303 0.000 0.936 89 K CA -0.060 55.986 56.287 -0.403 0.000 0.791 89 K CB 1.831 33.857 32.500 -0.790 0.000 1.213 89 K HN 0.972 nan 8.250 nan 0.000 0.428 90 Q N 1.445 121.098 119.800 -0.245 0.000 2.274 90 Q HA 0.244 4.606 4.340 0.035 0.000 0.256 90 Q C -0.437 175.536 176.000 -0.045 0.000 0.927 90 Q CA -0.183 55.555 55.803 -0.107 0.000 0.939 90 Q CB 1.577 30.284 28.738 -0.052 0.000 1.201 90 Q HN 0.467 nan 8.270 nan 0.000 0.426 91 S N 1.899 117.651 115.700 0.086 0.000 2.581 91 S HA 0.125 4.616 4.470 0.035 0.000 0.245 91 S C 0.083 174.859 174.600 0.293 0.000 1.115 91 S CA -0.605 57.682 58.200 0.146 0.000 1.093 91 S CB -0.357 62.927 63.200 0.141 0.000 0.853 91 S HN 0.725 nan 8.310 nan 0.000 0.479 92 Y N 2.143 122.495 120.300 0.086 0.000 2.314 92 Y HA 0.348 4.922 4.550 0.041 0.000 0.294 92 Y C 0.419 176.253 175.900 -0.110 0.000 1.119 92 Y CA 0.767 58.827 58.100 -0.066 0.000 1.179 92 Y CB 0.316 38.755 38.460 -0.034 0.000 1.025 92 Y HN 0.483 nan 8.280 nan 0.000 0.541 93 N N 0.790 119.552 118.700 0.104 0.000 2.594 93 N HA 0.258 5.019 4.740 0.035 0.000 0.280 93 N C -0.733 174.791 175.510 0.023 0.000 1.156 93 N CA -0.028 53.038 53.050 0.028 0.000 0.831 93 N CB 0.585 39.133 38.487 0.102 0.000 1.379 93 N HN 0.406 nan 8.380 nan 0.000 0.536 94 L N 0.473 121.695 121.223 -0.001 0.000 6.706 94 L HA -0.393 3.968 4.340 0.035 0.000 0.053 94 L C -0.325 176.540 176.870 -0.008 0.000 1.950 94 L CA 1.073 55.912 54.840 -0.002 0.000 1.620 94 L CB -0.804 41.254 42.059 -0.002 0.000 2.781 94 L HN 0.538 nan 8.230 nan 0.000 1.068 95 R N -1.167 119.314 120.500 -0.031 0.000 2.698 95 R HA 0.734 5.095 4.340 0.035 0.000 0.275 95 R C -1.484 174.753 176.300 -0.105 0.000 1.001 95 R CA -0.349 55.693 56.100 -0.098 0.000 0.896 95 R CB 2.242 32.454 30.300 -0.146 0.000 1.218 95 R HN 0.486 nan 8.270 nan 0.000 0.462 96 T N 1.831 116.271 114.554 -0.189 0.000 3.032 96 T HA 0.482 4.853 4.350 0.035 0.000 0.312 96 T C -1.161 173.401 174.700 -0.230 0.000 1.078 96 T CA -0.621 61.408 62.100 -0.118 0.000 1.028 96 T CB 0.709 69.552 68.868 -0.041 0.000 1.091 96 T HN 0.197 nan 8.240 nan 0.000 0.457 97 F N 1.338 121.243 119.950 -0.074 0.000 2.399 97 F HA 0.649 5.198 4.527 0.037 0.000 0.328 97 F C 1.390 177.192 175.800 0.002 0.000 1.084 97 F CA -0.176 57.784 58.000 -0.067 0.000 1.053 97 F CB 1.011 39.923 39.000 -0.147 0.000 1.209 97 F HN 0.725 nan 8.300 nan 0.000 0.502 98 G N 0.308 109.253 108.800 0.243 0.000 2.588 98 G HA2 0.369 4.350 3.960 0.035 0.000 0.278 98 G HA3 0.369 4.350 3.960 0.035 0.000 0.278 98 G C 1.006 176.072 174.900 0.276 0.000 1.307 98 G CA -0.255 44.955 45.100 0.183 0.000 1.016 98 G HN 0.884 nan 8.290 nan 0.000 0.503 99 G N -1.528 107.380 108.800 0.180 0.000 2.484 99 G HA2 0.446 4.427 3.960 0.035 0.000 0.218 99 G HA3 0.446 4.427 3.960 0.035 0.000 0.218 99 G C 0.998 175.978 174.900 0.132 0.000 1.130 99 G CA 1.023 46.225 45.100 0.170 0.000 0.784 99 G HN 2.024 nan 8.290 nan 0.000 0.543 100 G N -1.904 106.908 108.800 0.021 0.000 2.675 100 G HA2 0.140 4.121 3.960 0.035 0.000 0.686 100 G HA3 0.140 4.121 3.960 0.035 0.000 0.686 100 G C -0.574 174.246 174.900 -0.133 0.000 1.215 100 G CA -0.352 44.544 45.100 -0.339 0.000 0.777 100 G HN 0.597 nan 8.290 nan 0.000 0.638 101 T N 1.736 116.253 114.554 -0.062 0.000 2.791 101 T HA 0.518 4.889 4.350 0.035 0.000 0.288 101 T C 0.345 175.093 174.700 0.080 0.000 0.999 101 T CA -0.495 61.639 62.100 0.057 0.000 0.952 101 T CB 1.437 70.397 68.868 0.153 0.000 0.938 101 T HN 0.750 nan 8.240 nan 0.000 0.444 102 K N 3.776 124.203 120.400 0.045 0.000 2.258 102 K HA 0.486 4.827 4.320 0.035 0.000 0.284 102 K C -0.766 175.896 176.600 0.104 0.000 1.051 102 K CA -0.740 55.581 56.287 0.056 0.000 0.923 102 K CB 0.467 32.979 32.500 0.020 0.000 1.046 102 K HN 0.320 nan 8.250 nan 0.000 0.474 103 L N 4.021 125.341 121.223 0.161 0.000 2.295 103 L HA 0.380 4.741 4.340 0.035 0.000 0.285 103 L C -1.090 175.845 176.870 0.108 0.000 1.035 103 L CA 0.182 55.118 54.840 0.160 0.000 0.806 103 L CB 1.415 43.643 42.059 0.282 0.000 1.214 103 L HN 0.760 nan 8.230 nan 0.000 0.426 104 E N 5.206 125.450 120.200 0.073 0.000 2.244 104 E HA 0.613 4.984 4.350 0.035 0.000 0.266 104 E C -1.414 175.212 176.600 0.045 0.000 0.914 104 E CA -0.728 55.704 56.400 0.053 0.000 0.794 104 E CB 2.226 31.948 29.700 0.037 0.000 1.210 104 E HN 0.496 nan 8.360 nan 0.000 0.414 105 L N 2.651 123.896 121.223 0.038 0.000 2.377 105 L HA 0.440 4.801 4.340 0.035 0.000 0.270 105 L C -0.222 176.660 176.870 0.020 0.000 0.991 105 L CA -0.804 54.053 54.840 0.028 0.000 0.851 105 L CB 0.664 42.742 42.059 0.033 0.000 1.218 105 L HN 0.484 nan 8.230 nan 0.000 0.420 106 K N 0.000 120.409 120.400 0.014 0.000 2.780 106 K HA 0.000 4.341 4.320 0.035 0.000 0.191 106 K CA 0.000 56.294 56.287 0.011 0.000 0.838 106 K CB 0.000 32.506 32.500 0.010 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543