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 1vqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYADLGNE YPVLVKLTLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 3.501 124.111 120.570 0.066 0.000 2.396 2 I HA 0.090 nan 4.170 nan 0.000 0.289 2 I C -0.923 175.231 176.117 0.062 0.000 1.056 2 I CA -0.219 61.120 61.300 0.064 0.000 1.365 2 I CB 0.267 38.312 38.000 0.075 0.000 1.407 2 I HN 0.346 8.604 8.210 0.081 0.000 0.509 3 K N 7.662 128.096 120.400 0.056 0.000 2.312 3 K HA 0.309 nan 4.320 nan 0.000 0.287 3 K C -1.664 174.981 176.600 0.076 0.000 1.062 3 K CA -0.070 56.253 56.287 0.060 0.000 0.934 3 K CB 0.595 33.123 32.500 0.048 0.000 1.027 3 K HN 0.209 8.489 8.250 0.051 0.000 0.478 4 V N 6.670 126.640 119.914 0.093 0.000 2.628 4 V HA 0.684 nan 4.120 nan 0.000 0.306 4 V C -2.057 174.132 176.094 0.159 0.000 1.045 4 V CA -1.498 60.863 62.300 0.101 0.000 0.905 4 V CB 2.756 34.605 31.823 0.044 0.000 0.997 4 V HN 0.546 8.798 8.190 0.102 0.000 0.436 5 E N 5.242 125.544 120.200 0.170 0.000 2.234 5 E HA 0.747 nan 4.350 nan 0.000 0.266 5 E C -1.721 175.008 176.600 0.215 0.000 0.877 5 E CA -2.076 54.444 56.400 0.200 0.000 0.758 5 E CB 3.923 33.717 29.700 0.157 0.000 1.170 5 E HN 0.888 9.243 8.360 0.170 0.107 0.415 6 I N 6.999 127.711 120.570 0.236 0.000 2.304 6 I HA 0.329 nan 4.170 nan 0.000 0.291 6 I C -0.591 175.640 176.117 0.189 0.000 1.018 6 I CA -1.854 59.559 61.300 0.188 0.000 1.260 6 I CB -0.560 37.562 38.000 0.203 0.000 1.390 6 I HN 0.440 8.841 8.210 0.318 0.000 0.475 7 K N 7.960 128.479 120.400 0.197 0.000 2.138 7 K HA 0.230 nan 4.320 nan 0.000 0.251 7 K C -0.530 176.141 176.600 0.119 0.000 1.015 7 K CA -2.398 53.984 56.287 0.158 0.000 0.917 7 K CB -1.151 31.467 32.500 0.197 0.000 1.021 7 K HN 0.299 9.070 8.250 0.230 -0.384 0.485 8 P HA -0.166 nan 4.420 nan 0.000 0.217 8 P C 1.166 178.504 177.300 0.063 0.000 1.148 8 P CA 2.729 65.870 63.100 0.068 0.000 0.828 8 P CB 0.062 31.792 31.700 0.049 0.000 0.783 9 S N -5.152 110.590 115.700 0.070 0.000 2.555 9 S HA -0.147 nan 4.470 nan 0.000 0.230 9 S C 0.788 175.423 174.600 0.057 0.000 0.978 9 S CA 2.350 60.585 58.200 0.058 0.000 0.934 9 S CB -1.038 62.202 63.200 0.066 0.000 0.766 9 S HN 0.080 8.414 8.310 0.082 0.024 0.533 10 Q N 0.036 119.879 119.800 0.073 0.000 2.172 10 Q HA 0.239 nan 4.340 nan 0.000 0.217 10 Q C -0.288 175.755 176.000 0.071 0.000 0.832 10 Q CA -0.492 55.349 55.803 0.063 0.000 1.010 10 Q CB 0.562 29.342 28.738 0.069 0.000 1.133 10 Q HN -0.462 7.670 8.270 0.088 0.191 0.489 11 A N -1.012 121.847 122.820 0.065 0.000 2.239 11 A HA -0.093 nan 4.320 nan 0.000 0.209 11 A C -0.250 177.358 177.584 0.041 0.000 1.171 11 A CA 1.238 53.316 52.037 0.068 0.000 0.768 11 A CB 0.151 19.184 19.000 0.055 0.000 0.790 11 A HN -0.574 7.542 8.150 0.056 0.067 0.478 12 Q N -3.000 116.808 119.800 0.014 0.000 2.359 12 Q HA 0.248 nan 4.340 nan 0.000 0.275 12 Q C -1.650 174.368 176.000 0.028 0.000 1.082 12 Q CA -1.094 54.675 55.803 -0.057 0.000 0.849 12 Q CB 3.255 31.921 28.738 -0.121 0.000 1.377 12 Q HN -0.351 7.868 8.270 0.023 0.065 0.452 13 F N -4.891 115.057 119.950 -0.004 0.000 2.541 13 F HA 0.721 nan 4.527 nan 0.000 0.331 13 F C -0.847 174.948 175.800 -0.008 0.000 1.057 13 F CA -2.894 55.102 58.000 -0.008 0.000 0.975 13 F CB 2.075 41.063 39.000 -0.019 0.000 1.246 13 F HN -0.246 7.752 8.300 -0.503 0.000 0.484 14 T N -3.630 111.104 114.554 0.299 0.000 2.942 14 T HA 0.382 nan 4.350 nan 0.000 0.289 14 T C -1.776 173.084 174.700 0.266 0.000 1.044 14 T CA -1.504 60.720 62.100 0.206 0.000 1.023 14 T CB 2.018 70.943 68.868 0.094 0.000 1.123 14 T HN 0.656 9.059 8.240 0.271 0.000 0.512 15 T N 2.731 117.397 114.554 0.187 0.000 2.824 15 T HA 0.697 nan 4.350 nan 0.000 0.282 15 T C -1.130 173.615 174.700 0.075 0.000 0.993 15 T CA -0.705 61.476 62.100 0.135 0.000 0.967 15 T CB 0.967 69.924 68.868 0.147 0.000 0.960 15 T HN 0.093 8.415 8.240 0.138 0.000 0.441 16 R N 4.948 125.488 120.500 0.066 0.000 2.732 16 R HA 0.533 nan 4.340 nan 0.000 0.278 16 R C -1.404 174.913 176.300 0.029 0.000 0.976 16 R CA -1.931 54.202 56.100 0.056 0.000 0.963 16 R CB 2.669 33.021 30.300 0.086 0.000 1.150 16 R HN 0.768 9.081 8.270 0.072 0.000 0.478 17 S N 0.595 116.253 115.700 -0.070 0.000 2.661 17 S HA 0.690 nan 4.470 nan 0.000 0.285 17 S C -1.245 173.049 174.600 -0.511 0.000 1.138 17 S CA -0.833 57.179 58.200 -0.312 0.000 0.855 17 S CB 2.443 65.517 63.200 -0.210 0.000 1.136 17 S HN 0.107 8.391 8.310 -0.043 0.000 0.484 18 G N -0.607 107.604 108.800 -0.982 0.000 2.325 18 G HA2 0.005 nan 3.960 nan 0.000 0.295 18 G HA3 0.005 nan 3.960 nan 0.000 0.295 18 G C -3.545 170.981 174.900 -0.623 0.000 1.274 18 G CA 0.873 45.546 45.100 -0.712 0.000 0.857 18 G HN -0.318 7.318 8.290 -1.090 0.000 0.499 19 V N 0.008 119.843 119.914 -0.130 0.000 2.588 19 V HA 0.517 nan 4.120 nan 0.000 0.304 19 V C -0.307 175.906 176.094 0.199 0.000 1.042 19 V CA -1.479 60.845 62.300 0.041 0.000 0.877 19 V CB 2.605 34.428 31.823 -0.000 0.000 0.996 19 V HN 0.030 8.199 8.190 -0.034 0.000 0.425 20 S N 6.948 122.778 115.700 0.217 0.000 2.606 20 S HA 0.114 nan 4.470 nan 0.000 0.257 20 S C 1.452 176.097 174.600 0.075 0.000 1.327 20 S CA 0.045 58.330 58.200 0.142 0.000 0.984 20 S CB 1.208 64.467 63.200 0.098 0.000 0.941 20 S HN 0.630 9.068 8.310 0.213 0.000 0.576 21 R N 1.287 121.813 120.500 0.044 0.000 2.103 21 R HA -0.144 nan 4.340 nan 0.000 0.242 21 R C 0.988 177.302 176.300 0.023 0.000 1.142 21 R CA 2.407 58.523 56.100 0.027 0.000 0.960 21 R CB -0.906 29.402 30.300 0.013 0.000 0.858 21 R HN 0.697 8.987 8.270 0.034 0.000 0.439 22 Q N -1.973 117.840 119.800 0.022 0.000 2.225 22 Q HA 0.105 nan 4.340 nan 0.000 0.259 22 Q C 0.364 176.376 176.000 0.020 0.000 0.872 22 Q CA -1.242 54.571 55.803 0.017 0.000 1.042 22 Q CB -0.281 28.464 28.738 0.011 0.000 1.142 22 Q HN -0.373 7.892 8.270 0.025 0.020 0.463 23 G N -0.124 108.692 108.800 0.027 0.000 2.234 23 G HA2 -0.481 nan 3.960 nan 0.000 0.235 23 G HA3 -0.481 nan 3.960 nan 0.000 0.235 23 G C -0.375 174.541 174.900 0.026 0.000 0.997 23 G CA -0.396 44.717 45.100 0.022 0.000 0.623 23 G HN -0.078 8.081 8.290 0.034 0.151 0.514 24 K N 3.509 123.932 120.400 0.038 0.000 2.416 24 K HA 0.291 nan 4.320 nan 0.000 0.283 24 K C -2.046 174.592 176.600 0.064 0.000 1.037 24 K CA -2.257 54.057 56.287 0.044 0.000 0.995 24 K CB 0.517 33.046 32.500 0.049 0.000 0.938 24 K HN -0.516 7.758 8.250 0.040 0.000 0.475 25 P HA 0.122 nan 4.420 nan 0.000 0.269 25 P C -1.620 175.714 177.300 0.056 0.000 1.209 25 P CA 0.453 63.546 63.100 -0.013 0.000 0.776 25 P CB 0.098 31.772 31.700 -0.044 0.000 0.876 26 Y N 0.060 120.352 120.300 -0.012 0.000 2.581 26 Y HA 0.317 nan 4.550 nan 0.000 0.345 26 Y C -2.247 173.643 175.900 -0.018 0.000 1.036 26 Y CA -2.203 55.886 58.100 -0.017 0.000 1.042 26 Y CB 2.550 40.999 38.460 -0.019 0.000 1.289 26 Y HN 0.439 8.502 8.280 -0.363 0.000 0.471 27 S N 0.058 115.858 115.700 0.167 0.000 2.547 27 S HA 0.691 nan 4.470 nan 0.000 0.281 27 S C -1.691 172.990 174.600 0.134 0.000 1.118 27 S CA -0.305 57.952 58.200 0.094 0.000 0.947 27 S CB 2.229 65.435 63.200 0.011 0.000 1.053 27 S HN 0.108 8.534 8.310 0.194 0.000 0.482 28 L N 4.901 126.200 121.223 0.128 0.000 2.356 28 L HA 0.328 nan 4.340 nan 0.000 0.277 28 L C -1.743 175.117 176.870 -0.016 0.000 0.996 28 L CA -0.828 54.042 54.840 0.050 0.000 0.822 28 L CB 2.794 44.898 42.059 0.076 0.000 1.256 28 L HN 0.826 9.137 8.230 0.136 0.000 0.413 29 N N 4.282 122.907 118.700 -0.125 0.000 2.426 29 N HA 0.358 nan 4.740 nan 0.000 0.275 29 N C -1.564 173.874 175.510 -0.120 0.000 1.019 29 N CA -0.102 52.818 53.050 -0.217 0.000 0.941 29 N CB 1.568 39.637 38.487 -0.696 0.000 1.123 29 N HN 0.491 8.780 8.380 -0.150 0.000 0.486 30 E N 3.124 123.327 120.200 0.005 0.000 2.222 30 E HA 0.581 nan 4.350 nan 0.000 0.267 30 E C -2.397 174.257 176.600 0.090 0.000 0.884 30 E CA -1.308 55.110 56.400 0.031 0.000 0.764 30 E CB 3.792 33.512 29.700 0.034 0.000 1.169 30 E HN 0.710 9.118 8.360 0.080 0.000 0.413 31 Q N 3.227 123.067 119.800 0.067 0.000 2.397 31 Q HA 0.669 nan 4.340 nan 0.000 0.275 31 Q C -2.108 173.910 176.000 0.029 0.000 1.090 31 Q CA -1.277 54.578 55.803 0.087 0.000 0.809 31 Q CB 4.107 32.924 28.738 0.131 0.000 1.362 31 Q HN 0.501 8.793 8.270 0.038 0.000 0.431 32 L N 2.172 123.398 121.223 0.004 0.000 2.375 32 L HA 0.745 nan 4.340 nan 0.000 0.268 32 L C -0.811 176.009 176.870 -0.083 0.000 1.058 32 L CA -1.062 53.740 54.840 -0.062 0.000 0.803 32 L CB 2.173 44.173 42.059 -0.098 0.000 1.212 32 L HN 0.366 8.610 8.230 0.023 0.000 0.451 33 C N -2.653 116.553 119.300 -0.157 0.000 3.332 33 C HA 0.643 nan 4.460 nan 0.000 0.329 33 C C -2.277 172.564 174.990 -0.248 0.000 1.434 33 C CA -2.327 56.615 59.018 -0.127 0.000 1.314 33 C CB 2.938 30.633 27.740 -0.075 0.000 1.664 33 C HN 0.316 8.432 8.230 -0.190 0.000 0.457 34 Y N -1.390 118.922 120.300 0.020 0.000 2.352 34 Y HA 0.570 nan 4.550 nan 0.000 0.339 34 Y C -1.584 174.333 175.900 0.028 0.000 0.992 34 Y CA -1.431 56.686 58.100 0.029 0.000 1.100 34 Y CB 3.086 41.570 38.460 0.041 0.000 1.192 34 Y HN 0.415 8.810 8.280 0.191 0.000 0.458 35 A N 3.678 126.603 122.820 0.176 0.000 2.343 35 A HA 0.565 nan 4.320 nan 0.000 0.316 35 A C -2.344 175.311 177.584 0.118 0.000 1.104 35 A CA -2.097 50.008 52.037 0.114 0.000 0.768 35 A CB 2.769 21.806 19.000 0.062 0.000 1.213 35 A HN 0.830 9.085 8.150 0.174 0.000 0.456 36 D N 4.153 124.610 120.400 0.094 0.000 2.365 36 D HA 0.213 nan 4.640 nan 0.000 0.237 36 D C -0.075 176.260 176.300 0.058 0.000 1.190 36 D CA -0.732 53.313 54.000 0.075 0.000 0.867 36 D CB 0.402 41.235 40.800 0.056 0.000 1.050 36 D HN -0.049 8.373 8.370 0.086 0.000 0.491 37 L N 4.288 125.546 121.223 0.058 0.000 2.791 37 L HA 0.172 nan 4.340 nan 0.000 0.239 37 L C 0.769 177.657 176.870 0.031 0.000 1.203 37 L CA -0.658 54.209 54.840 0.045 0.000 1.002 37 L CB -0.569 41.519 42.059 0.048 0.000 1.295 37 L HN -0.024 8.248 8.230 0.069 0.000 0.504 38 G N -1.079 107.734 108.800 0.023 0.000 2.162 38 G HA2 -0.451 nan 3.960 nan 0.000 0.260 38 G HA3 -0.451 nan 3.960 nan 0.000 0.260 38 G C -0.493 174.405 174.900 -0.003 0.000 0.976 38 G CA 0.399 45.503 45.100 0.006 0.000 0.655 38 G HN 0.049 8.563 8.290 0.027 -0.208 0.533 39 N N -0.491 118.213 118.700 0.006 0.000 2.418 39 N HA 0.043 nan 4.740 nan 0.000 0.283 39 N C 0.021 175.503 175.510 -0.048 0.000 1.267 39 N CA -0.465 52.584 53.050 -0.002 0.000 0.975 39 N CB 0.899 39.404 38.487 0.031 0.000 1.167 39 N HN -0.275 8.067 8.380 0.023 0.052 0.581 40 E N -1.403 118.750 120.200 -0.078 0.000 2.204 40 E HA -0.157 nan 4.350 nan 0.000 0.195 40 E C -1.002 175.305 176.600 -0.489 0.000 0.990 40 E CA 2.021 58.273 56.400 -0.247 0.000 0.821 40 E CB 0.166 29.735 29.700 -0.219 0.000 0.750 40 E HN 0.401 8.741 8.360 -0.033 0.000 0.477 41 Y N -2.821 117.483 120.300 0.007 0.000 2.545 41 Y HA 0.224 nan 4.550 nan 0.000 0.348 41 Y C -2.465 173.448 175.900 0.022 0.000 1.002 41 Y CA -3.336 54.762 58.100 -0.002 0.000 1.039 41 Y CB 0.794 39.248 38.460 -0.011 0.000 1.271 41 Y HN -0.740 7.563 8.280 0.060 0.014 0.467 42 P HA -0.035 nan 4.420 nan 0.000 0.267 42 P C -1.531 175.936 177.300 0.277 0.000 1.201 42 P CA -0.092 63.118 63.100 0.183 0.000 0.775 42 P CB 0.197 31.987 31.700 0.151 0.000 0.854 43 V N -2.447 117.621 119.914 0.256 0.000 2.769 43 V HA 0.399 nan 4.120 nan 0.000 0.312 43 V C -0.825 175.359 176.094 0.149 0.000 1.058 43 V CA -2.677 59.752 62.300 0.215 0.000 0.952 43 V CB 2.299 34.190 31.823 0.114 0.000 1.019 43 V HN 0.402 8.712 8.190 0.201 0.000 0.445 44 L N 2.436 123.663 121.223 0.006 0.000 2.367 44 L HA 0.414 nan 4.340 nan 0.000 0.275 44 L C -0.474 176.318 176.870 -0.130 0.000 1.129 44 L CA 0.671 55.366 54.840 -0.241 0.000 0.839 44 L CB 0.246 42.162 42.059 -0.239 0.000 1.133 44 L HN 0.064 8.334 8.230 0.067 0.000 0.453 45 V N 8.187 128.010 119.914 -0.152 0.000 2.638 45 V HA 0.292 nan 4.120 nan 0.000 0.306 45 V C -1.479 174.562 176.094 -0.088 0.000 1.052 45 V CA -1.220 61.029 62.300 -0.085 0.000 0.885 45 V CB 3.615 35.405 31.823 -0.056 0.000 0.999 45 V HN 0.549 8.599 8.190 -0.235 0.000 0.424 46 K N 5.250 125.615 120.400 -0.059 0.000 2.234 46 K HA 0.512 nan 4.320 nan 0.000 0.282 46 K C -0.605 175.973 176.600 -0.036 0.000 1.039 46 K CA -0.156 56.105 56.287 -0.043 0.000 0.928 46 K CB 0.523 33.006 32.500 -0.028 0.000 1.039 46 K HN 0.180 8.401 8.250 -0.048 0.000 0.470 47 L N 5.144 126.353 121.223 -0.024 0.000 2.317 47 L HA 0.302 nan 4.340 nan 0.000 0.281 47 L C -0.628 176.238 176.870 -0.007 0.000 1.024 47 L CA -0.859 53.975 54.840 -0.011 0.000 0.810 47 L CB 2.246 44.319 42.059 0.023 0.000 1.240 47 L HN 0.785 9.004 8.230 -0.018 0.000 0.427 48 T N 4.425 118.967 114.554 -0.021 0.000 2.770 48 T HA 0.431 nan 4.350 nan 0.000 0.283 48 T C -0.407 174.261 174.700 -0.053 0.000 0.988 48 T CA -0.450 61.626 62.100 -0.039 0.000 0.957 48 T CB 0.171 69.013 68.868 -0.043 0.000 0.930 48 T HN 0.267 8.492 8.240 -0.024 0.000 0.443 49 L N 5.548 126.711 121.223 -0.099 0.000 2.453 49 L HA 0.134 nan 4.340 nan 0.000 0.261 49 L C 0.021 176.809 176.870 -0.137 0.000 1.179 49 L CA -0.099 54.656 54.840 -0.142 0.000 0.813 49 L CB 0.500 42.400 42.059 -0.264 0.000 1.110 49 L HN 0.683 8.840 8.230 -0.121 0.000 0.466 50 D N 0.519 120.842 120.400 -0.129 0.000 2.329 50 D HA 0.025 nan 4.640 nan 0.000 0.246 50 D C -0.311 175.915 176.300 -0.124 0.000 1.111 50 D CA -0.063 53.874 54.000 -0.105 0.000 0.941 50 D CB 1.138 41.889 40.800 -0.081 0.000 1.169 50 D HN -0.408 8.102 8.370 -0.135 -0.221 0.441 51 E N 0.566 120.710 120.200 -0.093 0.000 2.529 51 E HA -0.310 nan 4.350 nan 0.000 0.259 51 E C 0.873 177.419 176.600 -0.090 0.000 0.966 51 E CA 1.728 58.076 56.400 -0.087 0.000 0.937 51 E CB 0.273 29.939 29.700 -0.055 0.000 0.923 51 E HN 0.327 8.642 8.360 -0.075 0.000 0.468 52 G N 4.685 113.428 108.800 -0.096 0.000 2.168 52 G HA2 -0.527 nan 3.960 nan 0.000 0.263 52 G HA3 -0.527 nan 3.960 nan 0.000 0.263 52 G C -0.511 174.329 174.900 -0.100 0.000 0.977 52 G CA 0.034 45.086 45.100 -0.081 0.000 0.659 52 G HN 0.557 8.784 8.290 -0.105 0.000 0.533 53 Q N 0.673 120.382 119.800 -0.151 0.000 2.257 53 Q HA 0.266 nan 4.340 nan 0.000 0.255 53 Q C -1.722 174.154 176.000 -0.208 0.000 0.920 53 Q CA -2.847 52.847 55.803 -0.181 0.000 0.927 53 Q CB 1.281 29.884 28.738 -0.226 0.000 1.229 53 Q HN -0.462 7.647 8.270 -0.172 0.057 0.433 54 P HA 0.043 nan 4.420 nan 0.000 0.272 54 P C -1.934 175.297 177.300 -0.113 0.000 1.240 54 P CA -0.240 62.835 63.100 -0.041 0.000 0.791 54 P CB 0.830 32.529 31.700 -0.002 0.000 0.978 55 A N -0.961 121.929 122.820 0.117 0.000 2.498 55 A HA -0.109 nan 4.320 nan 0.000 0.239 55 A C 0.018 177.578 177.584 -0.039 0.000 1.068 55 A CA 0.194 52.283 52.037 0.087 0.000 0.766 55 A CB 0.335 19.486 19.000 0.252 0.000 1.003 55 A HN -0.055 8.287 8.150 0.320 0.000 0.497 56 Y N 0.436 120.739 120.300 0.005 0.000 2.610 56 Y HA -0.314 nan 4.550 nan 0.000 0.332 56 Y C 0.159 176.106 175.900 0.079 0.000 1.201 56 Y CA 1.342 59.427 58.100 -0.025 0.000 1.465 56 Y CB 0.473 38.757 38.460 -0.294 0.000 1.283 56 Y HN -0.342 8.116 8.280 -0.096 -0.236 0.563 57 A N 5.397 128.411 122.820 0.325 0.000 2.366 57 A HA 0.149 nan 4.320 nan 0.000 0.249 57 A C -2.544 175.220 177.584 0.299 0.000 1.084 57 A CA -1.623 50.564 52.037 0.251 0.000 0.794 57 A CB -1.010 18.109 19.000 0.198 0.000 1.034 57 A HN 0.220 8.592 8.150 0.370 0.000 0.491 58 P HA -0.182 nan 4.420 nan 0.000 0.264 58 P C -1.420 175.982 177.300 0.169 0.000 1.183 58 P CA 0.646 63.856 63.100 0.184 0.000 0.763 58 P CB 0.026 31.794 31.700 0.114 0.000 0.807 59 G N 1.013 109.913 108.800 0.167 0.000 2.362 59 G HA2 -0.127 nan 3.960 nan 0.000 0.288 59 G HA3 -0.127 nan 3.960 nan 0.000 0.288 59 G C -3.122 171.765 174.900 -0.021 0.000 1.305 59 G CA -0.378 44.731 45.100 0.015 0.000 0.910 59 G HN -0.098 8.321 8.290 0.214 0.000 0.518 60 L N -0.066 121.038 121.223 -0.198 0.000 2.307 60 L HA 0.767 nan 4.340 nan 0.000 0.282 60 L C -0.941 175.682 176.870 -0.413 0.000 1.051 60 L CA -0.255 54.495 54.840 -0.150 0.000 0.804 60 L CB 1.151 43.163 42.059 -0.078 0.000 1.197 60 L HN 0.052 8.149 8.230 -0.222 0.000 0.431 61 Y N 0.832 121.120 120.300 -0.019 0.000 2.581 61 Y HA 0.652 nan 4.550 nan 0.000 0.345 61 Y C -1.727 174.158 175.900 -0.025 0.000 1.036 61 Y CA -1.311 56.764 58.100 -0.041 0.000 1.042 61 Y CB 4.332 42.716 38.460 -0.128 0.000 1.289 61 Y HN 0.746 9.109 8.280 0.137 0.000 0.471 62 T N -0.181 114.470 114.554 0.161 0.000 2.858 62 T HA 0.606 nan 4.350 nan 0.000 0.285 62 T C -1.868 172.897 174.700 0.107 0.000 1.052 62 T CA -2.485 59.681 62.100 0.110 0.000 1.009 62 T CB 3.049 71.970 68.868 0.088 0.000 1.241 62 T HN 0.502 8.850 8.240 0.180 0.000 0.542 63 V N 2.143 122.118 119.914 0.101 0.000 2.432 63 V HA 0.342 nan 4.120 nan 0.000 0.275 63 V C -0.489 175.699 176.094 0.156 0.000 1.043 63 V CA -0.793 61.565 62.300 0.096 0.000 0.925 63 V CB -0.062 31.817 31.823 0.094 0.000 0.985 63 V HN 0.344 8.596 8.190 0.104 0.000 0.466 64 H N 6.861 125.958 119.070 0.046 0.000 2.629 64 H HA 0.103 nan 4.556 nan 0.000 0.357 64 H C 1.123 176.520 175.328 0.115 0.000 1.121 64 H CA -0.061 56.031 56.048 0.073 0.000 1.406 64 H CB 3.209 33.002 29.762 0.051 0.000 1.456 64 H HN 0.318 8.706 8.280 0.181 0.000 0.579 65 L N 4.400 125.426 121.223 -0.328 0.000 2.129 65 L HA -0.302 nan 4.340 nan 0.000 0.212 65 L C 1.592 178.501 176.870 0.064 0.000 1.087 65 L CA 2.626 57.438 54.840 -0.048 0.000 0.757 65 L CB -0.058 41.893 42.059 -0.180 0.000 0.896 65 L HN 0.646 8.450 8.230 -0.710 0.000 0.434 66 S N -1.307 114.394 115.700 0.002 0.000 2.595 66 S HA -0.227 nan 4.470 nan 0.000 0.235 66 S C 1.860 176.478 174.600 0.030 0.000 0.974 66 S CA 2.269 60.542 58.200 0.121 0.000 0.942 66 S CB -0.845 62.516 63.200 0.268 0.000 0.766 66 S HN -0.401 7.782 8.310 -0.175 0.022 0.536 67 S N 3.781 119.411 115.700 -0.117 0.000 2.474 67 S HA -0.158 nan 4.470 nan 0.000 0.235 67 S C -0.599 173.704 174.600 -0.495 0.000 0.997 67 S CA 3.457 61.419 58.200 -0.397 0.000 0.949 67 S CB 0.194 62.957 63.200 -0.730 0.000 0.766 67 S HN -0.321 7.773 8.310 -0.073 0.173 0.517 68 F N -0.003 119.953 119.950 0.009 0.000 2.483 68 F HA 0.507 nan 4.527 nan 0.000 0.329 68 F C -0.921 174.881 175.800 0.003 0.000 1.064 68 F CA -1.057 56.946 58.000 0.003 0.000 0.986 68 F CB 2.601 41.598 39.000 -0.005 0.000 1.218 68 F HN -0.679 7.610 8.300 0.071 0.054 0.484 69 K N -2.267 118.248 120.400 0.192 0.000 2.556 69 K HA 0.393 nan 4.320 nan 0.000 0.274 69 K C -2.260 174.394 176.600 0.089 0.000 0.966 69 K CA -1.189 55.160 56.287 0.104 0.000 0.865 69 K CB 3.483 36.015 32.500 0.054 0.000 1.444 69 K HN 0.453 8.840 8.250 0.227 0.000 0.433 70 V N 1.741 121.687 119.914 0.055 0.000 2.461 70 V HA 0.363 nan 4.120 nan 0.000 0.275 70 V C 0.271 176.382 176.094 0.029 0.000 1.047 70 V CA -0.260 62.066 62.300 0.043 0.000 0.955 70 V CB -0.783 31.056 31.823 0.026 0.000 0.988 70 V HN 0.333 8.550 8.190 0.045 0.000 0.471 71 G N 5.758 114.582 108.800 0.041 0.000 2.621 71 G HA2 0.359 nan 3.960 nan 0.000 0.271 71 G HA3 0.359 nan 3.960 nan 0.000 0.271 71 G C 0.430 175.304 174.900 -0.044 0.000 1.236 71 G CA -0.860 44.251 45.100 0.019 0.000 0.958 71 G HN 0.190 8.517 8.290 0.063 0.000 0.512 72 Q N -0.785 118.915 119.800 -0.167 0.000 2.488 72 Q HA -0.179 nan 4.340 nan 0.000 0.211 72 Q C 0.469 176.201 176.000 -0.446 0.000 0.967 72 Q CA 2.551 58.153 55.803 -0.335 0.000 0.926 72 Q CB -0.290 28.160 28.738 -0.480 0.000 0.992 72 Q HN 0.658 8.835 8.270 -0.155 0.000 0.506 73 F N -1.621 118.332 119.950 0.005 0.000 2.664 73 F HA 0.231 nan 4.527 nan 0.000 0.303 73 F C 0.231 176.034 175.800 0.004 0.000 1.092 73 F CA -0.659 57.343 58.000 0.004 0.000 1.305 73 F CB -0.127 38.875 39.000 0.004 0.000 1.054 73 F HN -0.491 7.772 8.300 0.012 0.045 0.565 74 G N -0.899 107.968 108.800 0.113 0.000 2.176 74 G HA2 -0.380 nan 3.960 nan 0.000 0.253 74 G HA3 -0.380 nan 3.960 nan 0.000 0.253 74 G C -0.726 174.219 174.900 0.075 0.000 0.979 74 G CA -0.046 45.099 45.100 0.074 0.000 0.641 74 G HN -0.349 7.807 8.290 0.061 0.170 0.530 75 S N -0.159 115.604 115.700 0.105 0.000 2.646 75 S HA 0.227 nan 4.470 nan 0.000 0.276 75 S C -0.828 173.817 174.600 0.075 0.000 1.222 75 S CA -1.293 56.955 58.200 0.079 0.000 1.014 75 S CB 1.556 64.807 63.200 0.085 0.000 0.991 75 S HN -0.356 7.985 8.310 0.156 0.062 0.533 76 L N 0.886 122.144 121.223 0.058 0.000 2.417 76 L HA 0.373 nan 4.340 nan 0.000 0.268 76 L C -0.810 176.126 176.870 0.111 0.000 1.158 76 L CA 0.532 55.416 54.840 0.074 0.000 0.819 76 L CB 0.671 42.750 42.059 0.033 0.000 1.112 76 L HN 0.174 8.429 8.230 0.041 0.000 0.458 77 M N 4.331 124.018 119.600 0.146 0.000 2.631 77 M HA 0.269 nan 4.480 nan 0.000 0.288 77 M C -1.385 175.017 176.300 0.171 0.000 1.260 77 M CA -0.939 54.444 55.300 0.139 0.000 0.842 77 M CB 4.823 37.479 32.600 0.093 0.000 1.743 77 M HN 0.549 8.930 8.290 0.153 0.000 0.461 78 I N 1.034 121.662 120.570 0.096 0.000 2.371 78 I HA -0.089 nan 4.170 nan 0.000 0.290 78 I C -0.403 175.689 176.117 -0.042 0.000 1.028 78 I CA 0.516 61.797 61.300 -0.032 0.000 1.345 78 I CB 0.853 38.805 38.000 -0.080 0.000 1.407 78 I HN 0.092 8.362 8.210 0.100 0.000 0.501 79 D N 9.327 129.683 120.400 -0.074 0.000 2.165 79 D HA -0.013 nan 4.640 nan 0.000 0.213 79 D C -0.460 175.798 176.300 -0.070 0.000 0.983 79 D CA 1.461 55.431 54.000 -0.051 0.000 0.881 79 D CB 1.319 42.095 40.800 -0.039 0.000 1.028 79 D HN 0.607 8.806 8.370 -0.114 0.103 0.457 80 R N -2.200 118.241 120.500 -0.097 0.000 2.564 80 R HA 0.190 nan 4.340 nan 0.000 0.284 80 R C -2.118 174.107 176.300 -0.125 0.000 1.031 80 R CA -1.411 54.636 56.100 -0.088 0.000 0.904 80 R CB 2.761 33.025 30.300 -0.061 0.000 1.199 80 R HN -0.583 7.618 8.270 -0.116 0.000 0.443 81 L N 3.104 124.255 121.223 -0.120 0.000 2.456 81 L HA -0.057 nan 4.340 nan 0.000 0.277 81 L C -0.697 176.125 176.870 -0.081 0.000 1.124 81 L CA 0.037 54.793 54.840 -0.141 0.000 0.880 81 L CB -0.033 41.957 42.059 -0.116 0.000 1.192 81 L HN 0.256 8.429 8.230 -0.094 0.000 0.463 82 R N 6.580 127.039 120.500 -0.069 0.000 2.445 82 R HA 0.440 nan 4.340 nan 0.000 0.308 82 R C -1.316 174.992 176.300 0.013 0.000 0.961 82 R CA -1.442 54.671 56.100 0.021 0.000 0.862 82 R CB 2.310 32.639 30.300 0.049 0.000 1.144 82 R HN 0.462 8.660 8.270 -0.120 0.000 0.447 83 L N 1.805 123.015 121.223 -0.022 0.000 2.330 83 L HA 0.952 nan 4.340 nan 0.000 0.271 83 L C -1.009 175.913 176.870 0.086 0.000 1.013 83 L CA -1.410 53.357 54.840 -0.121 0.000 0.816 83 L CB 2.317 43.965 42.059 -0.685 0.000 1.287 83 L HN 0.181 8.485 8.230 0.124 0.000 0.435 84 V N -4.516 115.509 119.914 0.186 0.000 2.876 84 V HA 0.627 nan 4.120 nan 0.000 0.312 84 V C -2.478 173.784 176.094 0.280 0.000 1.085 84 V CA -4.042 58.401 62.300 0.238 0.000 0.945 84 V CB 2.164 34.091 31.823 0.173 0.000 1.017 84 V HN 0.712 9.003 8.190 0.170 0.000 0.428 85 P HA 0.067 nan 4.420 nan 0.000 0.265 85 P C -1.276 175.988 177.300 -0.059 0.000 1.193 85 P CA -0.123 62.926 63.100 -0.085 0.000 0.765 85 P CB -0.129 31.524 31.700 -0.079 0.000 0.823 86 A N 0.000 122.740 122.820 -0.133 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 86 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 86 A HN 0.000 7.983 8.150 -0.278 0.000 0.486