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 3dur_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSQSLK 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 0.000 176.315 176.300 0.026 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.912 122.499 120.570 0.028 0.000 2.315 2 I HA 0.312 4.504 4.170 0.038 0.000 0.291 2 I C 0.429 176.560 176.117 0.023 0.000 1.006 2 I CA -0.949 60.367 61.300 0.028 0.000 1.265 2 I CB 1.607 39.628 38.000 0.035 0.000 1.387 2 I HN -0.030 nan 8.210 nan 0.000 0.475 3 V N 7.594 127.523 119.914 0.026 0.000 2.488 3 V HA 0.245 4.388 4.120 0.038 0.000 0.277 3 V C 0.400 176.514 176.094 0.035 0.000 1.046 3 V CA -0.195 62.123 62.300 0.031 0.000 0.986 3 V CB 1.106 32.948 31.823 0.032 0.000 0.989 3 V HN 0.565 nan 8.190 nan 0.000 0.475 4 M N 4.978 124.601 119.600 0.038 0.000 2.227 4 M HA 0.441 4.944 4.480 0.038 0.000 0.335 4 M C -0.108 176.230 176.300 0.062 0.000 1.053 4 M CA -0.354 54.970 55.300 0.040 0.000 0.973 4 M CB 1.538 34.149 32.600 0.019 0.000 1.623 4 M HN 0.790 nan 8.290 nan 0.000 0.434 5 T N 1.149 115.745 114.554 0.069 0.000 2.841 5 T HA 0.760 5.133 4.350 0.038 0.000 0.283 5 T C -0.453 174.306 174.700 0.098 0.000 1.000 5 T CA -0.871 61.277 62.100 0.081 0.000 0.977 5 T CB 2.183 71.094 68.868 0.071 0.000 0.979 5 T HN 0.624 nan 8.240 nan 0.000 0.446 6 Q N 1.083 120.949 119.800 0.110 0.000 2.377 6 Q HA 0.713 5.076 4.340 0.038 0.000 0.271 6 Q C -1.014 175.060 176.000 0.123 0.000 1.077 6 Q CA -1.027 54.859 55.803 0.139 0.000 0.820 6 Q CB 2.429 31.263 28.738 0.161 0.000 1.347 6 Q HN 0.762 nan 8.270 nan 0.000 0.444 7 S N 1.678 117.460 115.700 0.137 0.000 2.548 7 S HA 0.628 5.121 4.470 0.038 0.000 0.276 7 S C -2.669 171.992 174.600 0.103 0.000 1.129 7 S CA -1.392 56.870 58.200 0.104 0.000 0.931 7 S CB 1.492 64.742 63.200 0.084 0.000 1.068 7 S HN 0.380 nan 8.310 nan 0.000 0.480 8 P HA 0.339 nan 4.420 nan 0.000 0.277 8 P C 0.260 177.601 177.300 0.069 0.000 1.271 8 P CA -0.407 62.730 63.100 0.063 0.000 0.795 8 P CB 0.839 32.566 31.700 0.045 0.000 1.101 9 S N -1.156 114.579 115.700 0.057 0.000 2.406 9 S HA 0.012 4.505 4.470 0.038 0.000 0.228 9 S C 1.083 175.712 174.600 0.048 0.000 1.020 9 S CA 0.905 59.138 58.200 0.055 0.000 0.965 9 S CB -0.203 63.026 63.200 0.048 0.000 0.798 9 S HN 0.650 nan 8.310 nan 0.000 0.488 10 S N -0.096 115.631 115.700 0.044 0.000 2.579 10 S HA 0.764 5.257 4.470 0.038 0.000 0.272 10 S C -1.687 172.936 174.600 0.038 0.000 1.141 10 S CA -0.945 57.280 58.200 0.042 0.000 0.843 10 S CB 1.074 64.294 63.200 0.034 0.000 1.122 10 S HN 0.348 nan 8.310 nan 0.000 0.468 11 L N 0.517 121.762 121.223 0.037 0.000 2.622 11 L HA 1.026 5.388 4.340 0.038 0.000 0.258 11 L C -1.291 175.593 176.870 0.024 0.000 0.996 11 L CA -1.182 53.673 54.840 0.025 0.000 0.858 11 L CB 1.308 43.376 42.059 0.016 0.000 1.449 11 L HN 0.805 nan 8.230 nan 0.000 0.411 12 A N 1.650 124.479 122.820 0.014 0.000 2.371 12 A HA 0.907 5.250 4.320 0.038 0.000 0.311 12 A C -0.598 176.987 177.584 0.002 0.000 1.068 12 A CA -0.387 51.658 52.037 0.013 0.000 0.744 12 A CB 1.906 20.914 19.000 0.014 0.000 1.239 12 A HN 1.238 nan 8.150 nan 0.000 0.435 13 V N -0.744 119.169 119.914 -0.001 0.000 3.160 13 V HA 0.803 4.945 4.120 0.038 0.000 0.310 13 V C 0.162 176.251 176.094 -0.009 0.000 1.181 13 V CA -0.844 61.450 62.300 -0.012 0.000 1.047 13 V CB 1.318 33.125 31.823 -0.027 0.000 1.068 13 V HN 0.785 nan 8.190 nan 0.000 0.441 14 S N 1.034 116.726 115.700 -0.014 0.000 2.603 14 S HA 0.679 5.172 4.470 0.038 0.000 0.268 14 S C 0.568 175.156 174.600 -0.020 0.000 1.317 14 S CA 0.109 58.301 58.200 -0.013 0.000 1.012 14 S CB 1.236 64.428 63.200 -0.013 0.000 0.926 14 S HN 1.566 nan 8.310 nan 0.000 0.539 15 A N 0.902 123.713 122.820 -0.016 0.000 2.561 15 A HA 0.460 4.803 4.320 0.038 0.000 0.234 15 A C 1.548 179.113 177.584 -0.032 0.000 1.055 15 A CA 0.413 52.436 52.037 -0.023 0.000 0.756 15 A CB -1.098 17.893 19.000 -0.015 0.000 0.986 15 A HN 1.798 nan 8.150 nan 0.000 0.505 16 G N 0.827 109.599 108.800 -0.046 0.000 2.241 16 G HA2 -0.193 3.790 3.960 0.038 0.000 0.244 16 G HA3 -0.193 3.790 3.960 0.038 0.000 0.244 16 G C 0.143 175.008 174.900 -0.058 0.000 0.998 16 G CA 0.398 45.467 45.100 -0.052 0.000 0.621 16 G HN 0.847 nan 8.290 nan 0.000 0.519 17 E N 0.760 120.926 120.200 -0.056 0.000 2.374 17 E HA 0.377 4.750 4.350 0.038 0.000 0.260 17 E C 0.379 176.931 176.600 -0.081 0.000 1.101 17 E CA -0.404 55.961 56.400 -0.058 0.000 0.907 17 E CB 0.935 30.606 29.700 -0.048 0.000 1.014 17 E HN 0.462 nan 8.360 nan 0.000 0.427 18 K N 1.172 121.525 120.400 -0.079 0.000 2.205 18 K HA 0.354 4.697 4.320 0.038 0.000 0.279 18 K C -0.963 175.581 176.600 -0.092 0.000 1.027 18 K CA -0.380 55.849 56.287 -0.096 0.000 0.932 18 K CB 0.667 33.117 32.500 -0.083 0.000 1.032 18 K HN 0.198 nan 8.250 nan 0.000 0.466 19 V N 2.008 121.851 119.914 -0.119 0.000 3.007 19 V HA 0.452 4.594 4.120 0.038 0.000 0.311 19 V C -0.503 175.512 176.094 -0.132 0.000 1.120 19 V CA -0.958 61.276 62.300 -0.110 0.000 0.980 19 V CB 2.142 33.898 31.823 -0.112 0.000 1.033 19 V HN 0.878 nan 8.190 nan 0.000 0.429 20 T N 4.306 118.799 114.554 -0.102 0.000 2.916 20 T HA 0.828 5.201 4.350 0.038 0.000 0.292 20 T C -0.573 174.080 174.700 -0.079 0.000 1.055 20 T CA -0.614 61.421 62.100 -0.109 0.000 1.009 20 T CB 1.704 70.531 68.868 -0.068 0.000 1.118 20 T HN 0.858 nan 8.240 nan 0.000 0.497 21 M N -0.409 119.144 119.600 -0.078 0.000 2.575 21 M HA 0.808 5.311 4.480 0.038 0.000 0.284 21 M C -1.340 175.043 176.300 0.139 0.000 1.253 21 M CA -0.835 54.477 55.300 0.021 0.000 0.861 21 M CB 2.293 34.905 32.600 0.020 0.000 1.733 21 M HN 0.358 nan 8.290 nan 0.000 0.462 22 S N 0.743 116.580 115.700 0.228 0.000 2.532 22 S HA 0.759 5.251 4.470 0.038 0.000 0.301 22 S C -1.473 173.348 174.600 0.369 0.000 1.083 22 S CA -0.662 57.705 58.200 0.278 0.000 1.025 22 S CB 1.868 65.166 63.200 0.163 0.000 1.056 22 S HN 0.797 nan 8.310 nan 0.000 0.494 23 c N 3.510 122.342 118.600 0.386 0.000 2.481 23 c HA 0.805 5.398 4.570 0.038 0.000 0.324 23 c C -1.078 173.170 174.090 0.263 0.000 1.170 23 c CA -0.728 55.758 56.329 0.262 0.000 1.361 23 c CB 0.440 43.001 42.510 0.085 0.000 1.977 23 c HN 0.940 nan 8.230 nan 0.000 0.459 24 K N 3.789 124.293 120.400 0.173 0.000 2.270 24 K HA 0.785 5.128 4.320 0.038 0.000 0.255 24 K C -0.389 176.290 176.600 0.131 0.000 0.936 24 K CA -0.008 56.372 56.287 0.154 0.000 0.809 24 K CB 1.642 34.200 32.500 0.097 0.000 1.131 24 K HN 0.848 nan 8.250 nan 0.000 0.427 25 S N 1.814 117.604 115.700 0.151 0.000 2.578 25 S HA 0.332 4.825 4.470 0.038 0.000 0.301 25 S C 0.279 174.914 174.600 0.058 0.000 1.091 25 S CA -0.772 57.487 58.200 0.098 0.000 1.032 25 S CB 1.714 64.987 63.200 0.121 0.000 1.064 25 S HN 0.515 nan 8.310 nan 0.000 0.508 26 S N 1.008 116.730 115.700 0.036 0.000 2.481 26 S HA 0.062 4.555 4.470 0.038 0.000 0.231 26 S C 0.425 175.029 174.600 0.007 0.000 0.996 26 S CA 0.793 59.006 58.200 0.022 0.000 0.942 26 S CB -0.266 62.947 63.200 0.021 0.000 0.768 26 S HN 0.739 nan 8.310 nan 0.000 0.520 27 Q N 0.039 119.837 119.800 -0.003 0.000 2.421 27 Q HA 0.375 4.737 4.340 0.038 0.000 0.280 27 Q C -0.848 175.104 176.000 -0.080 0.000 1.085 27 Q CA -0.396 55.383 55.803 -0.041 0.000 0.807 27 Q CB 2.073 30.787 28.738 -0.040 0.000 1.405 27 Q HN 0.156 nan 8.270 nan 0.000 0.419 28 S N 1.344 116.967 115.700 -0.129 0.000 2.560 28 S HA 0.237 4.730 4.470 0.038 0.000 0.284 28 S C 0.179 174.561 174.600 -0.363 0.000 1.327 28 S CA -0.002 58.102 58.200 -0.161 0.000 1.055 28 S CB 0.167 63.273 63.200 -0.156 0.000 0.868 28 S HN 0.481 nan 8.310 nan 0.000 0.506 29 L N 3.284 124.395 121.223 -0.186 0.000 2.674 29 L HA 0.502 4.864 4.340 0.038 0.000 0.182 29 L C 0.494 177.303 176.870 -0.102 0.000 1.867 29 L CA -1.439 53.244 54.840 -0.261 0.000 2.994 29 L CB -0.470 41.645 42.059 0.094 0.000 2.945 29 L HN 0.507 nan 8.230 nan 0.000 0.729 30 K N 2.080 122.471 120.400 -0.015 0.000 2.467 30 K HA -0.191 4.152 4.320 0.038 0.000 0.249 30 K C -0.650 176.087 176.600 0.229 0.000 1.077 30 K CA 0.744 57.008 56.287 -0.038 0.000 1.115 30 K CB -0.750 31.495 32.500 -0.426 0.000 0.707 30 K HN 0.493 nan 8.250 nan 0.000 0.422 31 N N 2.079 120.937 118.700 0.263 0.000 2.422 31 N HA 0.065 4.828 4.740 0.038 0.000 0.264 31 N C -0.224 175.557 175.510 0.452 0.000 1.063 31 N CA -0.059 53.222 53.050 0.385 0.000 0.959 31 N CB 0.341 39.098 38.487 0.451 0.000 1.087 31 N HN 0.345 nan 8.380 nan 0.000 0.483 32 Y N 2.462 122.899 120.300 0.228 0.000 2.724 32 Y HA 0.186 4.756 4.550 0.033 0.000 0.354 32 Y C 0.071 176.000 175.900 0.048 0.000 1.270 32 Y CA -0.537 57.710 58.100 0.245 0.000 1.902 32 Y CB 0.199 38.839 38.460 0.301 0.000 1.981 32 Y HN 0.374 nan 8.280 nan 0.000 0.428 33 L N 1.729 122.966 121.223 0.023 0.000 2.436 33 L HA 0.902 5.265 4.340 0.038 0.000 0.268 33 L C -1.143 175.599 176.870 -0.213 0.000 0.974 33 L CA -0.440 54.220 54.840 -0.299 0.000 0.826 33 L CB 1.568 43.069 42.059 -0.929 0.000 1.291 33 L HN 0.203 nan 8.230 nan 0.000 0.406 34 A N 3.315 125.983 122.820 -0.252 0.000 2.454 34 A HA 0.840 5.183 4.320 0.038 0.000 0.302 34 A C -2.172 175.237 177.584 -0.292 0.000 1.079 34 A CA -0.477 51.444 52.037 -0.192 0.000 0.731 34 A CB 0.941 19.848 19.000 -0.155 0.000 1.299 34 A HN 0.698 nan 8.150 nan 0.000 0.413 35 W N -0.055 121.119 121.300 -0.210 0.000 2.666 35 W HA 0.690 5.372 4.660 0.036 0.000 0.334 35 W C -1.186 175.160 176.519 -0.288 0.000 1.051 35 W CA 0.072 57.383 57.345 -0.057 0.000 1.224 35 W CB 1.456 30.930 29.460 0.024 0.000 1.405 35 W HN 0.590 nan 8.180 nan 0.000 0.513 36 Y N 1.029 121.574 120.300 0.408 0.000 2.499 36 Y HA 0.366 4.937 4.550 0.035 0.000 0.347 36 Y C -0.096 175.927 175.900 0.205 0.000 0.987 36 Y CA -1.401 56.861 58.100 0.271 0.000 1.044 36 Y CB 2.158 40.796 38.460 0.296 0.000 1.245 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.710 122.597 119.800 0.145 0.000 2.316 37 Q HA 0.390 4.753 4.340 0.038 0.000 0.264 37 Q C -1.445 174.501 176.000 -0.091 0.000 0.987 37 Q CA -0.843 54.842 55.803 -0.197 0.000 0.852 37 Q CB 1.745 30.340 28.738 -0.239 0.000 1.287 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.981 123.688 119.800 -0.155 0.000 2.337 38 Q HA 0.305 4.667 4.340 0.038 0.000 0.264 38 Q C -1.321 174.631 176.000 -0.081 0.000 1.007 38 Q CA -0.482 55.296 55.803 -0.042 0.000 0.727 38 Q CB 1.221 30.004 28.738 0.075 0.000 1.256 38 Q HN 0.521 nan 8.270 nan 0.000 0.467 39 K N 3.400 123.762 120.400 -0.063 0.000 2.258 39 K HA 0.270 4.613 4.320 0.038 0.000 0.264 39 K C -2.366 174.223 176.600 -0.018 0.000 1.007 39 K CA -1.566 54.698 56.287 -0.038 0.000 0.941 39 K CB 0.248 32.740 32.500 -0.013 0.000 0.966 39 K HN 0.416 nan 8.250 nan 0.000 0.480 40 P HA -0.051 nan 4.420 nan 0.000 0.264 40 P C 0.384 177.682 177.300 -0.003 0.000 1.193 40 P CA 0.697 63.796 63.100 -0.002 0.000 0.763 40 P CB 0.421 32.124 31.700 0.004 0.000 0.810 41 G N 1.569 110.365 108.800 -0.005 0.000 2.155 41 G HA2 -0.248 3.735 3.960 0.038 0.000 0.257 41 G HA3 -0.248 3.735 3.960 0.038 0.000 0.257 41 G C -0.077 174.817 174.900 -0.011 0.000 0.983 41 G CA -0.075 45.021 45.100 -0.008 0.000 0.676 41 G HN 0.613 nan 8.290 nan 0.000 0.528 42 Q N -0.391 119.401 119.800 -0.013 0.000 2.458 42 Q HA 0.638 5.001 4.340 0.038 0.000 0.282 42 Q C 0.229 176.216 176.000 -0.021 0.000 1.106 42 Q CA -0.246 55.549 55.803 -0.014 0.000 0.814 42 Q CB 1.931 30.664 28.738 -0.009 0.000 1.425 42 Q HN 0.587 nan 8.270 nan 0.000 0.437 43 S N 0.725 116.412 115.700 -0.022 0.000 2.603 43 S HA 0.444 4.936 4.470 0.038 0.000 0.268 43 S C -2.298 172.291 174.600 -0.019 0.000 1.317 43 S CA -0.967 57.215 58.200 -0.031 0.000 1.012 43 S CB 0.284 63.465 63.200 -0.031 0.000 0.926 43 S HN 0.260 nan 8.310 nan 0.000 0.539 44 P HA 0.249 nan 4.420 nan 0.000 0.269 44 P C -0.943 176.402 177.300 0.075 0.000 1.217 44 P CA -0.262 62.853 63.100 0.025 0.000 0.783 44 P CB 0.285 31.973 31.700 -0.020 0.000 0.898 45 K N 1.600 122.077 120.400 0.127 0.000 2.482 45 K HA 0.391 4.734 4.320 0.038 0.000 0.251 45 K C -1.123 175.570 176.600 0.155 0.000 0.936 45 K CA -1.032 55.319 56.287 0.106 0.000 0.791 45 K CB 1.097 33.610 32.500 0.022 0.000 1.213 45 K HN 0.256 nan 8.250 nan 0.000 0.428 46 L N 5.149 126.443 121.223 0.118 0.000 2.513 46 L HA 0.064 4.427 4.340 0.038 0.000 0.272 46 L C -0.112 176.673 176.870 -0.142 0.000 1.187 46 L CA 0.346 55.111 54.840 -0.125 0.000 0.895 46 L CB 0.438 42.443 42.059 -0.090 0.000 1.147 46 L HN 0.855 nan 8.230 nan 0.000 0.483 47 L N 6.098 127.202 121.223 -0.198 0.000 2.262 47 L HA 0.368 4.731 4.340 0.038 0.000 0.197 47 L C 0.404 177.211 176.870 -0.105 0.000 1.073 47 L CA 0.974 55.708 54.840 -0.177 0.000 0.800 47 L CB -0.124 41.806 42.059 -0.215 0.000 0.987 47 L HN 0.521 nan 8.230 nan 0.000 0.470 48 I N -1.541 118.985 120.570 -0.074 0.000 2.752 48 I HA 0.286 4.479 4.170 0.038 0.000 0.295 48 I C -1.431 174.672 176.117 -0.025 0.000 1.219 48 I CA -0.940 60.334 61.300 -0.044 0.000 1.030 48 I CB 2.438 40.479 38.000 0.068 0.000 1.259 48 I HN -0.007 nan 8.210 nan 0.000 0.423 49 Y N 1.799 122.027 120.300 -0.119 0.000 2.609 49 Y HA 0.585 5.161 4.550 0.044 0.000 0.342 49 Y C -0.905 174.978 175.900 -0.027 0.000 1.058 49 Y CA -1.639 56.334 58.100 -0.212 0.000 1.055 49 Y CB 0.748 38.931 38.460 -0.462 0.000 1.292 49 Y HN 0.589 nan 8.280 nan 0.000 0.476 50 W N 1.432 122.769 121.300 0.063 0.000 5.538 50 W HA -0.252 4.407 4.660 -0.003 0.000 0.377 50 W C 1.124 177.657 176.519 0.023 0.000 1.406 50 W CA 2.291 59.644 57.345 0.012 0.000 0.940 50 W CB -2.021 27.454 29.460 0.025 0.000 2.536 50 W HN 1.647 nan 8.180 nan 0.000 1.504 51 A N -2.356 120.592 122.820 0.214 0.000 3.275 51 A HA -0.400 3.943 4.320 0.038 0.000 0.241 51 A C 1.652 179.382 177.584 0.244 0.000 0.607 51 A CA 3.849 56.037 52.037 0.252 0.000 1.181 51 A CB -1.944 17.289 19.000 0.387 0.000 1.304 51 A HN 1.555 nan 8.150 nan 0.000 0.682 52 S N -2.883 112.904 115.700 0.144 0.000 2.820 52 S HA 0.399 4.891 4.470 0.038 0.000 0.265 52 S C 0.210 174.792 174.600 -0.031 0.000 1.043 52 S CA 0.957 59.203 58.200 0.076 0.000 1.245 52 S CB 0.093 63.349 63.200 0.094 0.000 1.187 52 S HN 0.917 nan 8.310 nan 0.000 0.673 53 T N 3.784 118.243 114.554 -0.159 0.000 2.729 53 T HA 0.365 4.738 4.350 0.038 0.000 0.296 53 T C -0.046 174.388 174.700 -0.442 0.000 0.928 53 T CA -0.299 61.591 62.100 -0.350 0.000 1.045 53 T CB 0.571 69.074 68.868 -0.610 0.000 0.902 53 T HN 0.265 nan 8.240 nan 0.000 0.500 54 R N 2.575 122.945 120.500 -0.216 0.000 2.489 54 R HA 0.116 4.479 4.340 0.038 0.000 0.287 54 R C 0.555 176.792 176.300 -0.105 0.000 1.053 54 R CA -0.479 55.545 56.100 -0.127 0.000 1.036 54 R CB 0.506 30.788 30.300 -0.030 0.000 0.966 54 R HN 0.575 nan 8.270 nan 0.000 0.432 55 E N 1.792 121.981 120.200 -0.017 0.000 2.418 55 E HA -0.029 4.344 4.350 0.038 0.000 0.261 55 E C -0.733 175.902 176.600 0.059 0.000 1.070 55 E CA 0.221 56.691 56.400 0.117 0.000 0.931 55 E CB 0.678 30.428 29.700 0.085 0.000 0.954 55 E HN 0.398 nan 8.360 nan 0.000 0.439 56 S N 2.672 118.414 115.700 0.069 0.000 2.563 56 S HA 0.329 4.821 4.470 0.038 0.000 0.294 56 S C 1.142 175.757 174.600 0.026 0.000 1.279 56 S CA 0.548 58.772 58.200 0.040 0.000 1.069 56 S CB 0.101 63.319 63.200 0.030 0.000 0.828 56 S HN 0.950 nan 8.310 nan 0.000 0.497 57 G N 1.663 110.479 108.800 0.027 0.000 2.199 57 G HA2 -0.253 3.730 3.960 0.038 0.000 0.254 57 G HA3 -0.253 3.730 3.960 0.038 0.000 0.254 57 G C 0.125 175.048 174.900 0.037 0.000 0.982 57 G CA -0.046 45.071 45.100 0.028 0.000 0.632 57 G HN 0.744 nan 8.290 nan 0.000 0.529 58 V N 3.060 122.995 119.914 0.035 0.000 2.488 58 V HA 0.405 4.548 4.120 0.038 0.000 0.277 58 V C -1.224 174.944 176.094 0.123 0.000 1.046 58 V CA -1.178 61.151 62.300 0.050 0.000 0.986 58 V CB 1.177 32.992 31.823 -0.013 0.000 0.989 58 V HN 0.168 nan 8.190 nan 0.000 0.475 59 P HA 0.038 nan 4.420 nan 0.000 0.265 59 P C 0.219 177.625 177.300 0.176 0.000 1.187 59 P CA -0.073 63.142 63.100 0.191 0.000 0.766 59 P CB 0.377 32.220 31.700 0.238 0.000 0.820 60 D N 1.781 122.225 120.400 0.073 0.000 2.392 60 D HA -0.152 4.510 4.640 0.038 0.000 0.228 60 D C 1.139 177.427 176.300 -0.019 0.000 1.003 60 D CA 0.769 54.791 54.000 0.038 0.000 0.917 60 D CB -0.379 40.428 40.800 0.011 0.000 0.890 60 D HN 0.316 nan 8.370 nan 0.000 0.532 61 R N -0.227 120.214 120.500 -0.099 0.000 2.127 61 R HA -0.046 4.317 4.340 0.038 0.000 0.238 61 R C 0.103 176.200 176.300 -0.337 0.000 1.134 61 R CA 0.534 56.464 56.100 -0.284 0.000 0.975 61 R CB -0.549 29.412 30.300 -0.566 0.000 0.865 61 R HN 0.246 nan 8.270 nan 0.000 0.447 62 F N 1.028 120.932 119.950 -0.077 0.000 2.420 62 F HA 0.199 4.749 4.527 0.039 0.000 0.352 62 F C 0.336 176.064 175.800 -0.119 0.000 1.108 62 F CA 0.014 57.945 58.000 -0.115 0.000 1.162 62 F CB 1.571 40.521 39.000 -0.083 0.000 1.118 62 F HN -0.253 nan 8.300 nan 0.000 0.510 63 T N 2.375 116.930 114.554 0.001 0.000 2.937 63 T HA 0.526 4.899 4.350 0.038 0.000 0.297 63 T C -0.043 174.605 174.700 -0.086 0.000 0.991 63 T CA -0.883 61.197 62.100 -0.033 0.000 0.990 63 T CB 1.494 70.334 68.868 -0.046 0.000 0.991 63 T HN 0.795 nan 8.240 nan 0.000 0.440 64 G N 1.774 110.548 108.800 -0.043 0.000 2.371 64 G HA2 0.673 4.656 3.960 0.038 0.000 0.326 64 G HA3 0.673 4.656 3.960 0.038 0.000 0.326 64 G C -0.405 174.558 174.900 0.104 0.000 1.127 64 G CA -0.530 44.568 45.100 -0.002 0.000 0.885 64 G HN 0.880 nan 8.290 nan 0.000 0.477 65 S N -0.102 115.704 115.700 0.176 0.000 2.671 65 S HA 0.952 5.444 4.470 0.038 0.000 0.277 65 S C 0.030 174.788 174.600 0.263 0.000 1.165 65 S CA 0.023 58.328 58.200 0.174 0.000 0.822 65 S CB 1.618 64.865 63.200 0.079 0.000 1.150 65 S HN 2.567 nan 8.310 nan 0.000 0.479 66 G N 0.004 108.889 108.800 0.142 0.000 2.525 66 G HA2 0.440 4.422 3.960 0.038 0.000 0.685 66 G HA3 0.440 4.422 3.960 0.038 0.000 0.685 66 G C -0.462 174.390 174.900 -0.081 0.000 1.290 66 G CA 0.159 45.242 45.100 -0.028 0.000 0.915 66 G HN 2.470 nan 8.290 nan 0.000 0.548 67 S N -1.712 113.674 115.700 -0.523 0.000 2.615 67 S HA 0.920 5.413 4.470 0.038 0.000 0.268 67 S C 1.224 175.486 174.600 -0.563 0.000 1.146 67 S CA 0.678 58.689 58.200 -0.314 0.000 0.818 67 S CB 1.173 64.329 63.200 -0.073 0.000 1.111 67 S HN 3.134 nan 8.310 nan 0.000 0.465 68 G N 1.566 110.271 108.800 -0.159 0.000 2.675 68 G HA2 -0.365 3.618 3.960 0.038 0.000 0.312 68 G HA3 -0.365 3.618 3.960 0.038 0.000 0.312 68 G C 0.945 175.810 174.900 -0.059 0.000 1.186 68 G CA 1.763 46.802 45.100 -0.102 0.000 0.965 68 G HN 2.283 nan 8.290 nan 0.000 0.548 69 T N -2.158 112.299 114.554 -0.163 0.000 3.023 69 T HA 0.437 4.809 4.350 0.038 0.000 0.253 69 T C 0.157 174.801 174.700 -0.093 0.000 1.038 69 T CA 1.083 63.167 62.100 -0.027 0.000 0.962 69 T CB 0.604 69.458 68.868 -0.024 0.000 1.018 69 T HN 0.528 nan 8.240 nan 0.000 0.521 70 D N 0.657 120.765 120.400 -0.487 0.000 2.696 70 D HA 0.512 5.175 4.640 0.038 0.000 0.251 70 D C -1.486 174.455 176.300 -0.599 0.000 1.188 70 D CA -0.319 53.487 54.000 -0.323 0.000 0.876 70 D CB 1.879 42.590 40.800 -0.149 0.000 1.334 70 D HN 0.186 nan 8.370 nan 0.000 0.540 71 F N 0.299 120.336 119.950 0.145 0.000 2.603 71 F HA 0.517 5.067 4.527 0.039 0.000 0.317 71 F C 0.549 176.553 175.800 0.340 0.000 1.066 71 F CA -0.692 57.454 58.000 0.243 0.000 0.941 71 F CB 2.323 41.494 39.000 0.286 0.000 1.291 71 F HN 0.058 nan 8.300 nan 0.000 0.472 72 T N -0.020 114.842 114.554 0.513 0.000 2.916 72 T HA 0.696 5.069 4.350 0.038 0.000 0.305 72 T C -1.849 172.842 174.700 -0.016 0.000 1.119 72 T CA -0.734 61.534 62.100 0.281 0.000 1.008 72 T CB 1.787 70.717 68.868 0.104 0.000 1.129 72 T HN 0.610 nan 8.240 nan 0.000 0.480 73 L N 2.161 123.089 121.223 -0.492 0.000 2.313 73 L HA 0.758 5.121 4.340 0.038 0.000 0.283 73 L C -0.531 176.075 176.870 -0.440 0.000 1.013 73 L CA 0.102 54.432 54.840 -0.850 0.000 0.816 73 L CB 1.776 42.770 42.059 -1.775 0.000 1.236 73 L HN 0.981 nan 8.230 nan 0.000 0.419 74 T N 6.183 120.555 114.554 -0.303 0.000 2.829 74 T HA 0.611 4.984 4.350 0.038 0.000 0.280 74 T C -0.235 174.319 174.700 -0.244 0.000 0.999 74 T CA -0.195 61.770 62.100 -0.224 0.000 0.983 74 T CB 1.186 69.965 68.868 -0.150 0.000 0.968 74 T HN 0.428 nan 8.240 nan 0.000 0.446 75 I N 3.313 123.718 120.570 -0.276 0.000 2.354 75 I HA 0.299 4.492 4.170 0.038 0.000 0.286 75 I C -0.284 175.663 176.117 -0.285 0.000 1.007 75 I CA -0.823 60.254 61.300 -0.372 0.000 1.167 75 I CB 1.001 38.739 38.000 -0.437 0.000 1.320 75 I HN 0.590 nan 8.210 nan 0.000 0.458 76 N N 5.833 124.370 118.700 -0.271 0.000 2.663 76 N HA 0.438 5.201 4.740 0.038 0.000 0.250 76 N C 0.270 175.672 175.510 -0.181 0.000 1.129 76 N CA -0.107 52.831 53.050 -0.186 0.000 0.995 76 N CB 0.819 39.220 38.487 -0.145 0.000 1.324 76 N HN 0.921 nan 8.380 nan 0.000 0.512 77 G N 0.389 109.091 108.800 -0.163 0.000 3.026 77 G HA2 -0.199 3.783 3.960 0.038 0.000 0.252 77 G HA3 -0.199 3.783 3.960 0.038 0.000 0.252 77 G C -0.245 174.560 174.900 -0.158 0.000 1.070 77 G CA -0.915 44.104 45.100 -0.135 0.000 1.183 77 G HN 0.369 nan 8.290 nan 0.000 0.571 78 V N 2.457 122.283 119.914 -0.146 0.000 2.644 78 V HA 0.109 4.251 4.120 0.038 0.000 0.305 78 V C 0.898 176.941 176.094 -0.086 0.000 1.053 78 V CA 0.436 62.656 62.300 -0.135 0.000 1.186 78 V CB 1.182 32.950 31.823 -0.093 0.000 0.895 78 V HN 0.677 nan 8.190 nan 0.000 0.490 79 Q N 2.800 122.558 119.800 -0.069 0.000 2.226 79 Q HA 0.509 4.871 4.340 0.038 0.000 0.256 79 Q C 1.190 177.200 176.000 0.018 0.000 0.962 79 Q CA -0.015 55.774 55.803 -0.022 0.000 0.887 79 Q CB 1.867 30.597 28.738 -0.012 0.000 1.282 79 Q HN 0.773 nan 8.270 nan 0.000 0.449 80 A N 1.951 124.783 122.820 0.020 0.000 1.948 80 A HA -0.250 4.093 4.320 0.038 0.000 0.220 80 A C 1.647 179.264 177.584 0.055 0.000 1.177 80 A CA 1.963 54.019 52.037 0.032 0.000 0.636 80 A CB -0.251 18.763 19.000 0.024 0.000 0.815 80 A HN 0.786 nan 8.150 nan 0.000 0.449 81 E N 0.470 120.708 120.200 0.064 0.000 2.219 81 E HA -0.178 4.195 4.350 0.038 0.000 0.198 81 E C 0.937 177.621 176.600 0.141 0.000 0.998 81 E CA 1.443 57.898 56.400 0.091 0.000 0.818 81 E CB -0.173 29.588 29.700 0.101 0.000 0.741 81 E HN 0.616 nan 8.360 nan 0.000 0.477 82 D N -0.272 120.230 120.400 0.169 0.000 2.340 82 D HA -0.001 4.662 4.640 0.038 0.000 0.220 82 D C 0.482 176.949 176.300 0.278 0.000 1.039 82 D CA -0.036 54.142 54.000 0.298 0.000 0.866 82 D CB -0.095 40.876 40.800 0.284 0.000 0.913 82 D HN 0.199 nan 8.370 nan 0.000 0.523 83 L N 1.073 122.391 121.223 0.159 0.000 2.667 83 L HA 0.159 4.521 4.340 0.038 0.000 0.278 83 L C -0.095 176.828 176.870 0.088 0.000 1.217 83 L CA 0.181 55.094 54.840 0.122 0.000 0.935 83 L CB -0.120 41.983 42.059 0.072 0.000 1.193 83 L HN 0.034 nan 8.230 nan 0.000 0.493 84 A N 3.755 126.618 122.820 0.071 0.000 2.481 84 A HA 0.505 4.848 4.320 0.038 0.000 0.295 84 A C -1.497 176.011 177.584 -0.127 0.000 0.986 84 A CA -0.616 51.363 52.037 -0.097 0.000 0.617 84 A CB 0.607 19.395 19.000 -0.354 0.000 1.364 84 A HN 0.328 nan 8.150 nan 0.000 0.452 85 V N 0.779 120.555 119.914 -0.230 0.000 2.481 85 V HA 0.509 4.652 4.120 0.038 0.000 0.286 85 V C -1.027 174.765 176.094 -0.504 0.000 1.042 85 V CA -0.190 61.949 62.300 -0.268 0.000 0.928 85 V CB 0.988 32.636 31.823 -0.291 0.000 0.986 85 V HN 0.683 nan 8.190 nan 0.000 0.462 86 Y N 3.701 123.908 120.300 -0.155 0.000 2.331 86 Y HA 0.577 5.149 4.550 0.037 0.000 0.338 86 Y C -0.401 175.483 175.900 -0.027 0.000 0.976 86 Y CA -0.424 57.700 58.100 0.040 0.000 1.137 86 Y CB 1.193 39.752 38.460 0.164 0.000 1.172 86 Y HN 0.528 nan 8.280 nan 0.000 0.478 87 Y N 2.264 122.826 120.300 0.436 0.000 2.377 87 Y HA 0.502 5.075 4.550 0.038 0.000 0.339 87 Y C 0.412 176.493 175.900 0.303 0.000 1.011 87 Y CA -1.193 57.124 58.100 0.361 0.000 1.093 87 Y CB 1.186 39.854 38.460 0.347 0.000 1.201 87 Y HN 0.724 nan 8.280 nan 0.000 0.455 88 c N 2.196 120.839 118.600 0.071 0.000 2.335 88 c HA 0.863 5.456 4.570 0.038 0.000 0.363 88 c C -0.629 173.368 174.090 -0.155 0.000 1.198 88 c CA -0.987 55.036 56.329 -0.510 0.000 2.279 88 c CB 1.268 43.028 42.510 -1.250 0.000 2.334 88 c HN 0.932 nan 8.230 nan 0.000 0.559 89 K N 1.637 121.864 120.400 -0.288 0.000 2.571 89 K HA 0.318 4.660 4.320 0.038 0.000 0.252 89 K C -1.252 175.176 176.600 -0.286 0.000 0.956 89 K CA 0.017 56.100 56.287 -0.339 0.000 0.822 89 K CB 1.845 33.973 32.500 -0.620 0.000 1.286 89 K HN 1.024 nan 8.250 nan 0.000 0.439 90 Q N 1.170 120.831 119.800 -0.231 0.000 2.259 90 Q HA 0.390 4.752 4.340 0.038 0.000 0.246 90 Q C -0.110 175.859 176.000 -0.052 0.000 0.920 90 Q CA -0.101 55.640 55.803 -0.103 0.000 0.895 90 Q CB 1.569 30.285 28.738 -0.037 0.000 1.220 90 Q HN 0.499 nan 8.270 nan 0.000 0.439 91 S N 0.386 116.145 115.700 0.099 0.000 3.031 91 S HA 0.082 4.575 4.470 0.038 0.000 0.253 91 S C 0.254 175.038 174.600 0.307 0.000 0.996 91 S CA -0.502 57.780 58.200 0.136 0.000 1.098 91 S CB -0.448 62.814 63.200 0.103 0.000 1.042 91 S HN 0.669 nan 8.310 nan 0.000 0.593 92 Y N 2.772 123.159 120.300 0.146 0.000 2.242 92 Y HA 0.272 4.847 4.550 0.042 0.000 0.291 92 Y C 0.506 176.383 175.900 -0.039 0.000 1.137 92 Y CA 1.399 59.501 58.100 0.003 0.000 1.181 92 Y CB 0.190 38.627 38.460 -0.039 0.000 0.989 92 Y HN 0.502 nan 8.280 nan 0.000 0.527 93 N N 0.598 119.335 118.700 0.061 0.000 2.571 93 N HA 0.246 5.008 4.740 0.038 0.000 0.286 93 N C -0.831 174.684 175.510 0.009 0.000 1.138 93 N CA -0.081 52.965 53.050 -0.007 0.000 0.859 93 N CB 0.453 38.973 38.487 0.054 0.000 1.414 93 N HN 0.335 nan 8.380 nan 0.000 0.529 94 L N 0.264 121.481 121.223 -0.011 0.000 7.212 94 L HA -0.389 3.974 4.340 0.038 0.000 0.055 94 L C -0.314 176.544 176.870 -0.020 0.000 1.466 94 L CA 0.974 55.806 54.840 -0.012 0.000 1.613 94 L CB -0.754 41.298 42.059 -0.012 0.000 2.769 94 L HN 0.572 nan 8.230 nan 0.000 1.110 95 R N -1.168 119.301 120.500 -0.053 0.000 2.725 95 R HA 0.725 5.088 4.340 0.038 0.000 0.277 95 R C -1.372 174.839 176.300 -0.149 0.000 0.987 95 R CA -0.422 55.599 56.100 -0.131 0.000 0.901 95 R CB 2.180 32.355 30.300 -0.208 0.000 1.207 95 R HN 0.502 nan 8.270 nan 0.000 0.463 96 T N 1.874 116.294 114.554 -0.224 0.000 3.109 96 T HA 0.438 4.811 4.350 0.038 0.000 0.311 96 T C -0.953 173.588 174.700 -0.265 0.000 1.011 96 T CA -0.641 61.368 62.100 -0.152 0.000 1.026 96 T CB 0.506 69.344 68.868 -0.050 0.000 1.047 96 T HN 0.190 nan 8.240 nan 0.000 0.448 97 F N 1.810 121.717 119.950 -0.071 0.000 2.418 97 F HA 0.552 5.103 4.527 0.039 0.000 0.341 97 F C 1.547 177.350 175.800 0.006 0.000 1.120 97 F CA 0.067 58.030 58.000 -0.063 0.000 1.232 97 F CB 0.622 39.525 39.000 -0.161 0.000 1.175 97 F HN 0.718 nan 8.300 nan 0.000 0.569 98 G N 0.641 109.585 108.800 0.239 0.000 2.653 98 G HA2 0.358 4.341 3.960 0.038 0.000 0.265 98 G HA3 0.358 4.341 3.960 0.038 0.000 0.265 98 G C 0.988 176.078 174.900 0.315 0.000 1.237 98 G CA -0.275 44.952 45.100 0.211 0.000 0.946 98 G HN 0.914 nan 8.290 nan 0.000 0.522 99 G N -1.631 107.308 108.800 0.231 0.000 2.985 99 G HA2 0.497 4.480 3.960 0.038 0.000 0.209 99 G HA3 0.497 4.480 3.960 0.038 0.000 0.209 99 G C 0.934 175.974 174.900 0.234 0.000 1.165 99 G CA 0.909 46.147 45.100 0.230 0.000 0.776 99 G HN 1.942 nan 8.290 nan 0.000 0.541 100 G N -1.458 107.441 108.800 0.165 0.000 2.692 100 G HA2 0.082 4.065 3.960 0.038 0.000 0.686 100 G HA3 0.082 4.065 3.960 0.038 0.000 0.686 100 G C -0.561 174.313 174.900 -0.043 0.000 1.243 100 G CA -0.365 44.622 45.100 -0.188 0.000 0.782 100 G HN 0.558 nan 8.290 nan 0.000 0.625 101 T N 1.939 116.478 114.554 -0.025 0.000 2.833 101 T HA 0.458 4.830 4.350 0.038 0.000 0.297 101 T C 0.387 175.130 174.700 0.072 0.000 1.015 101 T CA -0.529 61.615 62.100 0.074 0.000 0.963 101 T CB 1.278 70.244 68.868 0.162 0.000 0.955 101 T HN 0.698 nan 8.240 nan 0.000 0.449 102 K N 3.616 124.040 120.400 0.040 0.000 2.349 102 K HA 0.315 4.658 4.320 0.038 0.000 0.288 102 K C -0.680 175.981 176.600 0.100 0.000 1.058 102 K CA -0.657 55.661 56.287 0.053 0.000 0.953 102 K CB 0.324 32.841 32.500 0.029 0.000 0.997 102 K HN 0.281 nan 8.250 nan 0.000 0.477 103 L N 4.878 126.196 121.223 0.159 0.000 2.280 103 L HA 0.339 4.702 4.340 0.038 0.000 0.287 103 L C -0.896 176.039 176.870 0.108 0.000 1.023 103 L CA 0.055 54.986 54.840 0.150 0.000 0.819 103 L CB 1.169 43.377 42.059 0.249 0.000 1.212 103 L HN 0.676 nan 8.230 nan 0.000 0.420 104 E N 4.799 125.039 120.200 0.067 0.000 2.212 104 E HA 0.557 4.930 4.350 0.038 0.000 0.270 104 E C -1.223 175.400 176.600 0.038 0.000 0.956 104 E CA -0.851 55.578 56.400 0.049 0.000 0.825 104 E CB 2.104 31.824 29.700 0.035 0.000 1.167 104 E HN 0.536 nan 8.360 nan 0.000 0.400 105 L N 2.107 123.349 121.223 0.033 0.000 2.307 105 L HA 0.464 4.827 4.340 0.038 0.000 0.284 105 L C 0.237 177.116 176.870 0.015 0.000 1.023 105 L CA -0.683 54.170 54.840 0.022 0.000 0.810 105 L CB 1.074 43.148 42.059 0.025 0.000 1.231 105 L HN 0.294 nan 8.230 nan 0.000 0.423 106 K N 0.000 120.405 120.400 0.009 0.000 2.780 106 K HA 0.000 4.343 4.320 0.038 0.000 0.191 106 K CA 0.000 56.291 56.287 0.006 0.000 0.838 106 K CB 0.000 32.502 32.500 0.003 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543