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 3gup_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.784 176.300 -0.859 0.000 1.140 1 M CA 0.000 54.870 55.300 -0.717 0.000 0.988 1 M CB 0.000 31.922 32.600 -1.130 0.000 1.302 2 N N 1.916 120.153 118.700 -0.771 0.000 3.179 2 N HA 0.438 5.179 4.740 0.001 0.000 0.250 2 N C -0.254 175.078 175.510 -0.297 0.000 1.507 2 N CA -0.674 52.129 53.050 -0.411 0.000 0.883 2 N CB 0.195 38.633 38.487 -0.083 0.000 1.435 2 N HN 0.549 nan 8.380 nan 0.000 0.532 3 I N -0.374 120.112 120.570 -0.140 0.000 2.361 3 I HA 0.084 4.255 4.170 0.001 0.000 0.251 3 I C 0.901 176.784 176.117 -0.390 0.000 1.133 3 I CA 1.280 62.422 61.300 -0.264 0.000 1.413 3 I CB -0.510 37.257 38.000 -0.387 0.000 1.073 3 I HN 0.580 nan 8.210 nan 0.000 0.424 4 F N 0.965 120.871 119.950 -0.074 0.000 2.113 4 F HA -0.111 4.416 4.527 0.001 0.000 0.297 4 F C 2.498 178.366 175.800 0.113 0.000 1.103 4 F CA 1.638 59.672 58.000 0.057 0.000 1.248 4 F CB -0.970 38.041 39.000 0.017 0.000 0.999 4 F HN 0.079 nan 8.300 nan 0.000 0.475 5 E N 0.001 120.276 120.200 0.125 0.000 2.110 5 E HA -0.263 4.088 4.350 0.001 0.000 0.193 5 E C 2.215 178.776 176.600 -0.066 0.000 0.988 5 E CA 1.333 57.736 56.400 0.006 0.000 0.804 5 E CB -0.308 29.337 29.700 -0.092 0.000 0.745 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.684 120.162 119.600 -0.202 0.000 2.065 6 M HA -0.210 4.271 4.480 0.001 0.000 0.259 6 M C 2.166 178.406 176.300 -0.101 0.000 1.069 6 M CA 1.599 56.691 55.300 -0.347 0.000 1.110 6 M CB -0.040 32.291 32.600 -0.448 0.000 1.328 6 M HN 0.131 nan 8.290 nan 0.000 0.405 7 L N -0.471 120.700 121.223 -0.086 0.000 2.141 7 L HA -0.176 4.165 4.340 0.001 0.000 0.209 7 L C 2.631 179.468 176.870 -0.055 0.000 1.094 7 L CA 0.949 55.740 54.840 -0.082 0.000 0.763 7 L CB -0.496 41.414 42.059 -0.249 0.000 0.908 7 L HN 0.318 nan 8.230 nan 0.000 0.437 8 R N -0.070 120.406 120.500 -0.040 0.000 2.096 8 R HA -0.149 4.192 4.340 0.001 0.000 0.235 8 R C 2.217 178.510 176.300 -0.012 0.000 1.127 8 R CA 1.374 57.414 56.100 -0.099 0.000 0.968 8 R CB -0.358 29.907 30.300 -0.058 0.000 0.861 8 R HN 0.378 nan 8.270 nan 0.000 0.440 9 I N 0.681 121.284 120.570 0.056 0.000 2.252 9 I HA -0.247 3.923 4.170 0.001 0.000 0.245 9 I C 1.559 177.747 176.117 0.120 0.000 1.102 9 I CA 1.220 62.587 61.300 0.111 0.000 1.385 9 I CB -0.214 37.925 38.000 0.232 0.000 1.064 9 I HN 0.082 nan 8.210 nan 0.000 0.414 10 D N 0.332 120.830 120.400 0.163 0.000 2.162 10 D HA -0.106 4.535 4.640 0.001 0.000 0.203 10 D C 2.087 178.467 176.300 0.132 0.000 0.967 10 D CA 1.041 55.141 54.000 0.167 0.000 0.840 10 D CB -0.021 40.919 40.800 0.234 0.000 0.972 10 D HN 0.330 nan 8.370 nan 0.000 0.482 11 E N 0.252 120.520 120.200 0.113 0.000 2.307 11 E HA 0.191 4.542 4.350 0.001 0.000 0.195 11 E C 1.372 178.023 176.600 0.084 0.000 0.975 11 E CA 0.460 56.947 56.400 0.146 0.000 0.878 11 E CB 0.671 30.492 29.700 0.201 0.000 0.845 11 E HN 0.179 nan 8.360 nan 0.000 0.488 12 G N 1.794 110.605 108.800 0.019 0.000 2.749 12 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 12 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 12 G C -0.721 174.158 174.900 -0.035 0.000 1.364 12 G CA 0.025 45.112 45.100 -0.023 0.000 0.888 12 G HN 0.219 nan 8.290 nan 0.000 0.566 13 L N 0.070 121.264 121.223 -0.047 0.000 2.406 13 L HA 0.878 5.218 4.340 0.001 0.000 0.272 13 L C -0.140 176.715 176.870 -0.025 0.000 0.980 13 L CA -0.777 54.045 54.840 -0.031 0.000 0.831 13 L CB 1.638 43.667 42.059 -0.050 0.000 1.253 13 L HN 0.786 nan 8.230 nan 0.000 0.406 14 R N 5.274 125.789 120.500 0.026 0.000 2.686 14 R HA 0.505 4.845 4.340 0.001 0.000 0.283 14 R C -0.277 176.079 176.300 0.094 0.000 0.978 14 R CA -0.632 55.475 56.100 0.012 0.000 0.897 14 R CB 1.960 32.204 30.300 -0.093 0.000 1.192 14 R HN 0.797 nan 8.270 nan 0.000 0.457 15 L N 1.018 122.281 121.223 0.068 0.000 2.640 15 L HA 0.226 4.567 4.340 0.001 0.000 0.230 15 L C 0.561 177.485 176.870 0.090 0.000 1.123 15 L CA 0.157 55.042 54.840 0.075 0.000 0.900 15 L CB -0.009 42.076 42.059 0.042 0.000 1.146 15 L HN 0.434 nan 8.230 nan 0.000 0.484 16 K N 0.213 120.687 120.400 0.123 0.000 2.395 16 K HA 0.513 4.834 4.320 0.001 0.000 0.247 16 K C -0.345 176.385 176.600 0.218 0.000 0.973 16 K CA -0.780 55.585 56.287 0.130 0.000 0.828 16 K CB 1.839 34.396 32.500 0.096 0.000 1.272 16 K HN -0.139 nan 8.250 nan 0.000 0.439 17 I N 3.592 124.256 120.570 0.157 0.000 2.906 17 I HA -0.064 4.106 4.170 0.001 0.000 0.301 17 I C -0.406 175.870 176.117 0.266 0.000 1.221 17 I CA 0.365 61.761 61.300 0.159 0.000 1.435 17 I CB -0.578 37.463 38.000 0.069 0.000 1.345 17 I HN 0.629 nan 8.210 nan 0.000 0.558 18 Y N 4.493 124.881 120.300 0.146 0.000 2.605 18 Y HA 0.626 5.176 4.550 0.001 0.000 0.343 18 Y C -0.809 175.188 175.900 0.162 0.000 1.036 18 Y CA -1.739 56.445 58.100 0.140 0.000 1.065 18 Y CB 0.809 39.324 38.460 0.091 0.000 1.288 18 Y HN 0.262 nan 8.280 nan 0.000 0.481 19 K N 2.596 123.113 120.400 0.195 0.000 2.276 19 K HA 0.155 4.476 4.320 0.001 0.000 0.283 19 K C -0.723 175.938 176.600 0.103 0.000 1.044 19 K CA -0.592 55.707 56.287 0.020 0.000 0.944 19 K CB 0.605 33.084 32.500 -0.036 0.000 1.012 19 K HN 0.834 nan 8.250 nan 0.000 0.472 20 D N 1.033 121.420 120.400 -0.021 0.000 2.414 20 D HA -0.049 4.592 4.640 0.001 0.000 0.259 20 D C 1.227 177.567 176.300 0.066 0.000 1.269 20 D CA -0.683 53.378 54.000 0.102 0.000 1.028 20 D CB 0.109 40.950 40.800 0.068 0.000 1.093 20 D HN 0.639 nan 8.370 nan 0.000 0.545 21 c N -2.207 116.453 118.600 0.099 0.000 2.449 21 c HA 0.052 4.623 4.570 0.001 0.000 0.283 21 c C 1.696 175.785 174.090 -0.001 0.000 1.453 21 c CA 0.014 56.375 56.329 0.053 0.000 1.779 21 c CB -1.248 41.312 42.510 0.084 0.000 1.779 21 c HN 0.574 nan 8.230 nan 0.000 0.546 22 E N 0.709 120.889 120.200 -0.033 0.000 2.385 22 E HA 0.237 4.588 4.350 0.001 0.000 0.194 22 E C 1.778 178.090 176.600 -0.480 0.000 1.013 22 E CA 0.608 56.907 56.400 -0.169 0.000 0.866 22 E CB -0.037 29.634 29.700 -0.049 0.000 0.832 22 E HN 0.824 nan 8.360 nan 0.000 0.500 23 G N 0.776 109.337 108.800 -0.399 0.000 2.134 23 G HA2 -0.222 3.738 3.960 0.001 0.000 0.209 23 G HA3 -0.222 3.738 3.960 0.001 0.000 0.209 23 G C -0.477 174.076 174.900 -0.580 0.000 0.993 23 G CA -0.265 44.564 45.100 -0.452 0.000 0.669 23 G HN 0.099 nan 8.290 nan 0.000 0.519 24 Y N -0.366 119.805 120.300 -0.216 0.000 2.420 24 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 24 Y C 0.641 176.362 175.900 -0.297 0.000 1.094 24 Y CA -2.028 55.899 58.100 -0.289 0.000 1.126 24 Y CB 0.651 39.015 38.460 -0.159 0.000 1.217 24 Y HN 0.158 nan 8.280 nan 0.000 0.462 25 Y N 0.941 121.291 120.300 0.083 0.000 2.526 25 Y HA 0.342 4.893 4.550 0.001 0.000 0.330 25 Y C 0.562 176.393 175.900 -0.115 0.000 1.156 25 Y CA 0.098 58.176 58.100 -0.035 0.000 1.419 25 Y CB 0.182 38.639 38.460 -0.004 0.000 1.250 25 Y HN 0.453 nan 8.280 nan 0.000 0.540 26 T N 4.716 119.197 114.554 -0.123 0.000 2.894 26 T HA 0.672 5.023 4.350 0.001 0.000 0.309 26 T C -1.157 173.311 174.700 -0.387 0.000 1.208 26 T CA -0.660 61.239 62.100 -0.336 0.000 1.016 26 T CB 1.850 70.359 68.868 -0.598 0.000 1.192 26 T HN 0.578 nan 8.240 nan 0.000 0.491 27 I N -0.081 120.456 120.570 -0.055 0.000 3.263 27 I HA 0.614 4.784 4.170 0.001 0.000 0.314 27 I C 0.812 177.101 176.117 0.286 0.000 1.269 27 I CA 0.220 61.637 61.300 0.195 0.000 0.942 27 I CB 1.634 39.728 38.000 0.157 0.000 1.305 27 I HN 0.881 nan 8.210 nan 0.000 0.474 28 G N 2.920 111.874 108.800 0.256 0.000 2.622 28 G HA2 -0.307 3.654 3.960 0.001 0.000 0.307 28 G HA3 -0.307 3.654 3.960 0.001 0.000 0.307 28 G C -0.048 174.969 174.900 0.194 0.000 1.226 28 G CA 0.548 45.758 45.100 0.183 0.000 0.997 28 G HN 0.711 nan 8.290 nan 0.000 0.551 29 I N 2.568 123.226 120.570 0.147 0.000 2.243 29 I HA 0.469 4.639 4.170 0.001 0.000 0.289 29 I C 1.413 177.752 176.117 0.370 0.000 1.140 29 I CA 0.862 62.213 61.300 0.085 0.000 1.289 29 I CB 0.188 37.945 38.000 -0.405 0.000 1.498 29 I HN 1.678 nan 8.210 nan 0.000 0.561 30 G N 3.060 112.095 108.800 0.393 0.000 2.160 30 G HA2 -0.346 3.614 3.960 0.001 0.000 0.251 30 G HA3 -0.346 3.614 3.960 0.001 0.000 0.251 30 G C 0.227 175.257 174.900 0.217 0.000 1.008 30 G CA 0.010 45.356 45.100 0.410 0.000 0.724 30 G HN 0.735 nan 8.290 nan 0.000 0.514 31 H N 0.174 119.318 119.070 0.122 0.000 2.878 31 H HA 0.493 5.049 4.556 0.001 0.000 0.290 31 H C 0.814 176.115 175.328 -0.046 0.000 1.065 31 H CA -0.630 55.426 56.048 0.013 0.000 1.477 31 H CB 0.366 30.165 29.762 0.061 0.000 1.484 31 H HN 0.250 nan 8.280 nan 0.000 0.504 32 L N 7.329 128.215 121.223 -0.561 0.000 2.418 32 L HA 0.003 4.344 4.340 0.001 0.000 0.274 32 L C 0.396 177.019 176.870 -0.412 0.000 1.135 32 L CA 0.045 54.658 54.840 -0.379 0.000 0.870 32 L CB 0.428 42.290 42.059 -0.327 0.000 1.154 32 L HN 0.896 nan 8.230 nan 0.000 0.462 33 L N 3.607 124.756 121.223 -0.124 0.000 2.145 33 L HA 0.101 4.441 4.340 0.001 0.000 0.201 33 L C 0.942 177.803 176.870 -0.015 0.000 1.075 33 L CA 0.713 55.554 54.840 0.002 0.000 0.773 33 L CB 0.037 42.153 42.059 0.094 0.000 0.936 33 L HN 0.665 nan 8.230 nan 0.000 0.451 34 T N -2.043 112.511 114.554 -0.000 0.000 2.830 34 T HA 0.217 4.567 4.350 0.001 0.000 0.322 34 T C -0.461 174.183 174.700 -0.092 0.000 1.501 34 T CA -0.672 61.412 62.100 -0.026 0.000 1.036 34 T CB 1.561 70.463 68.868 0.055 0.000 1.379 34 T HN -0.026 nan 8.240 nan 0.000 0.493 35 K N 1.095 121.366 120.400 -0.215 0.000 2.374 35 K HA 0.212 4.532 4.320 0.001 0.000 0.196 35 K C 0.742 177.324 176.600 -0.029 0.000 1.023 35 K CA -0.154 55.895 56.287 -0.397 0.000 1.103 35 K CB 0.450 32.507 32.500 -0.738 0.000 0.848 35 K HN 0.432 nan 8.250 nan 0.000 0.528 36 S N 2.606 118.335 115.700 0.049 0.000 2.549 36 S HA 0.063 4.533 4.470 0.001 0.000 0.286 36 S C -1.413 173.322 174.600 0.225 0.000 1.314 36 S CA -1.295 56.976 58.200 0.118 0.000 1.062 36 S CB 0.679 63.942 63.200 0.105 0.000 0.865 36 S HN 0.085 nan 8.310 nan 0.000 0.498 37 P HA 0.048 nan 4.420 nan 0.000 0.242 37 P C -0.246 177.278 177.300 0.373 0.000 1.197 37 P CA 0.368 63.592 63.100 0.206 0.000 0.765 37 P CB -0.112 31.659 31.700 0.118 0.000 0.936 38 D N 0.162 120.749 120.400 0.312 0.000 2.329 38 D HA 0.083 4.723 4.640 0.001 0.000 0.232 38 D C 1.019 177.310 176.300 -0.014 0.000 1.088 38 D CA -0.626 53.468 54.000 0.156 0.000 0.835 38 D CB 0.811 41.655 40.800 0.073 0.000 1.078 38 D HN -0.267 nan 8.370 nan 0.000 0.495 39 L N 4.732 125.818 121.223 -0.228 0.000 2.127 39 L HA -0.122 4.219 4.340 0.001 0.000 0.211 39 L C 1.415 178.104 176.870 -0.301 0.000 1.089 39 L CA 1.568 56.057 54.840 -0.585 0.000 0.757 39 L CB -0.492 41.322 42.059 -0.408 0.000 0.899 39 L HN 0.424 nan 8.230 nan 0.000 0.434 40 N N -0.068 118.545 118.700 -0.146 0.000 2.188 40 N HA -0.102 4.639 4.740 0.001 0.000 0.184 40 N C 1.816 177.282 175.510 -0.072 0.000 1.018 40 N CA 1.398 54.394 53.050 -0.090 0.000 0.858 40 N CB -0.363 38.095 38.487 -0.047 0.000 0.989 40 N HN 0.506 nan 8.380 nan 0.000 0.426 41 A N 0.633 123.419 122.820 -0.056 0.000 2.015 41 A HA 0.140 4.461 4.320 0.001 0.000 0.219 41 A C 2.285 179.852 177.584 -0.028 0.000 1.163 41 A CA 1.550 53.574 52.037 -0.022 0.000 0.646 41 A CB -0.467 18.542 19.000 0.014 0.000 0.806 41 A HN 0.300 nan 8.150 nan 0.000 0.448 42 A N -0.150 122.620 122.820 -0.084 0.000 1.929 42 A HA -0.047 4.274 4.320 0.001 0.000 0.216 42 A C 2.079 179.624 177.584 -0.065 0.000 1.176 42 A CA 1.517 53.510 52.037 -0.074 0.000 0.628 42 A CB -0.294 18.566 19.000 -0.232 0.000 0.816 42 A HN 0.486 nan 8.150 nan 0.000 0.444 43 K N 0.302 120.643 120.400 -0.097 0.000 2.155 43 K HA -0.096 4.225 4.320 0.001 0.000 0.203 43 K C 2.425 179.007 176.600 -0.031 0.000 1.052 43 K CA 1.451 57.701 56.287 -0.062 0.000 0.948 43 K CB -0.118 32.339 32.500 -0.072 0.000 0.728 43 K HN 0.639 nan 8.250 nan 0.000 0.448 44 S N 0.986 116.669 115.700 -0.028 0.000 2.377 44 S HA -0.079 4.392 4.470 0.001 0.000 0.223 44 S C 1.814 176.413 174.600 -0.002 0.000 1.030 44 S CA 0.633 58.825 58.200 -0.014 0.000 0.970 44 S CB -0.060 63.132 63.200 -0.013 0.000 0.830 44 S HN 0.116 nan 8.310 nan 0.000 0.473 45 E N 1.333 121.536 120.200 0.004 0.000 2.118 45 E HA -0.087 4.264 4.350 0.001 0.000 0.195 45 E C 2.030 178.653 176.600 0.038 0.000 0.992 45 E CA 0.982 57.397 56.400 0.026 0.000 0.804 45 E CB -0.679 29.043 29.700 0.036 0.000 0.741 45 E HN 0.522 nan 8.360 nan 0.000 0.458 46 L N 1.835 123.076 121.223 0.030 0.000 2.017 46 L HA -0.185 4.155 4.340 0.001 0.000 0.208 46 L C 1.499 178.372 176.870 0.004 0.000 1.073 46 L CA 2.000 56.854 54.840 0.023 0.000 0.745 46 L CB -0.582 41.489 42.059 0.020 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.360 120.040 120.400 0.001 0.000 2.123 47 D HA -0.229 4.411 4.640 0.001 0.000 0.196 47 D C 2.176 178.475 176.300 -0.002 0.000 0.992 47 D CA 1.470 55.469 54.000 -0.002 0.000 0.833 47 D CB -0.102 40.696 40.800 -0.004 0.000 0.954 47 D HN 0.355 nan 8.370 nan 0.000 0.455 48 K N 0.443 120.845 120.400 0.003 0.000 2.057 48 K HA -0.059 4.261 4.320 0.001 0.000 0.207 48 K C 1.914 178.517 176.600 0.005 0.000 1.049 48 K CA 1.304 57.594 56.287 0.006 0.000 0.931 48 K CB -0.073 32.434 32.500 0.011 0.000 0.714 48 K HN 0.054 nan 8.250 nan 0.000 0.440 49 A N 0.573 123.396 122.820 0.005 0.000 1.969 49 A HA -0.064 4.257 4.320 0.001 0.000 0.218 49 A C 1.889 179.452 177.584 -0.035 0.000 1.169 49 A CA 1.113 53.141 52.037 -0.014 0.000 0.635 49 A CB -0.286 18.689 19.000 -0.041 0.000 0.810 49 A HN 0.276 nan 8.150 nan 0.000 0.445 50 I N -1.913 118.639 120.570 -0.029 0.000 2.867 50 I HA 0.139 4.310 4.170 0.001 0.000 0.265 50 I C 1.858 177.967 176.117 -0.013 0.000 1.162 50 I CA 1.447 62.732 61.300 -0.026 0.000 1.471 50 I CB -1.307 36.679 38.000 -0.023 0.000 1.123 50 I HN 0.508 nan 8.210 nan 0.000 0.440 51 G N 2.454 111.249 108.800 -0.009 0.000 2.141 51 G HA2 -0.241 3.719 3.960 0.001 0.000 0.231 51 G HA3 -0.241 3.719 3.960 0.001 0.000 0.231 51 G C 0.389 175.286 174.900 -0.004 0.000 0.984 51 G CA 0.371 45.468 45.100 -0.005 0.000 0.660 51 G HN 0.586 nan 8.290 nan 0.000 0.525 52 R N -1.379 119.118 120.500 -0.005 0.000 2.795 52 R HA 0.529 4.870 4.340 0.001 0.000 0.268 52 R C -0.830 175.468 176.300 -0.003 0.000 1.041 52 R CA -0.983 55.114 56.100 -0.003 0.000 0.927 52 R CB 0.350 30.649 30.300 -0.003 0.000 1.235 52 R HN 0.016 nan 8.270 nan 0.000 0.463 53 N N 0.459 119.158 118.700 -0.003 0.000 2.448 53 N HA 0.106 4.846 4.740 0.001 0.000 0.250 53 N C -0.093 175.416 175.510 -0.002 0.000 1.136 53 N CA -0.313 52.735 53.050 -0.003 0.000 0.953 53 N CB 0.553 39.039 38.487 -0.003 0.000 1.251 53 N HN 0.445 nan 8.380 nan 0.000 0.502 54 C N 1.158 120.457 119.300 -0.002 0.000 2.533 54 C HA 0.051 4.512 4.460 0.001 0.000 0.272 54 C C 0.976 175.967 174.990 0.002 0.000 1.371 54 C CA -0.301 58.718 59.018 0.001 0.000 1.758 54 C CB -1.339 26.403 27.740 0.002 0.000 1.972 54 C HN 0.774 nan 8.230 nan 0.000 0.522 55 N N 0.389 119.088 118.700 -0.001 0.000 2.699 55 N HA -0.153 4.588 4.740 0.001 0.000 0.256 55 N C 0.889 176.400 175.510 0.001 0.000 0.993 55 N CA 0.511 53.559 53.050 -0.003 0.000 0.759 55 N CB -1.076 37.410 38.487 -0.001 0.000 0.906 55 N HN 0.788 nan 8.380 nan 0.000 0.541 56 G N -2.721 106.080 108.800 0.002 0.000 2.184 56 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 56 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 56 G C 0.074 174.992 174.900 0.030 0.000 0.975 56 G CA 0.417 45.525 45.100 0.012 0.000 0.642 56 G HN 0.495 nan 8.290 nan 0.000 0.536 57 V N 1.786 121.715 119.914 0.024 0.000 2.735 57 V HA 0.810 4.930 4.120 0.001 0.000 0.310 57 V C 0.403 176.511 176.094 0.023 0.000 1.061 57 V CA -0.375 61.943 62.300 0.029 0.000 0.913 57 V CB 1.926 33.763 31.823 0.023 0.000 1.005 57 V HN 0.802 nan 8.190 nan 0.000 0.428 58 I N 0.584 121.171 120.570 0.028 0.000 3.042 58 I HA 0.860 5.031 4.170 0.001 0.000 0.310 58 I C 0.188 176.317 176.117 0.020 0.000 1.117 58 I CA -0.595 60.717 61.300 0.021 0.000 1.003 58 I CB 2.586 40.597 38.000 0.020 0.000 1.228 58 I HN 0.673 nan 8.210 nan 0.000 0.443 59 T N -0.558 114.005 114.554 0.015 0.000 2.874 59 T HA 0.264 4.615 4.350 0.001 0.000 0.281 59 T C 0.801 175.512 174.700 0.018 0.000 0.994 59 T CA -0.431 61.678 62.100 0.014 0.000 1.015 59 T CB 1.623 70.497 68.868 0.010 0.000 1.028 59 T HN 0.923 nan 8.240 nan 0.000 0.523 60 K N 0.149 120.559 120.400 0.016 0.000 2.097 60 K HA -0.184 4.137 4.320 0.001 0.000 0.206 60 K C 1.704 178.318 176.600 0.024 0.000 1.049 60 K CA 1.626 57.924 56.287 0.018 0.000 0.933 60 K CB -0.226 32.281 32.500 0.011 0.000 0.717 60 K HN 0.681 nan 8.250 nan 0.000 0.442 61 D N 0.615 121.027 120.400 0.019 0.000 2.144 61 D HA -0.123 4.517 4.640 0.001 0.000 0.200 61 D C 1.545 177.861 176.300 0.026 0.000 0.978 61 D CA 1.051 55.063 54.000 0.021 0.000 0.833 61 D CB 0.225 41.031 40.800 0.011 0.000 0.961 61 D HN 0.355 nan 8.370 nan 0.000 0.470 62 E N 0.452 120.664 120.200 0.021 0.000 2.072 62 E HA -0.117 4.234 4.350 0.001 0.000 0.191 62 E C 2.103 178.720 176.600 0.029 0.000 0.985 62 E CA 0.834 57.243 56.400 0.016 0.000 0.801 62 E CB 0.011 29.713 29.700 0.005 0.000 0.750 62 E HN 0.162 nan 8.360 nan 0.000 0.452 63 A N 1.363 124.208 122.820 0.041 0.000 1.933 63 A HA -0.237 4.084 4.320 0.001 0.000 0.218 63 A C 1.880 179.543 177.584 0.131 0.000 1.175 63 A CA 1.483 53.561 52.037 0.069 0.000 0.628 63 A CB -0.362 18.670 19.000 0.054 0.000 0.814 63 A HN 0.157 nan 8.150 nan 0.000 0.444 64 E N -0.619 119.653 120.200 0.120 0.000 2.208 64 E HA -0.140 4.210 4.350 0.001 0.000 0.193 64 E C 2.012 178.719 176.600 0.179 0.000 0.988 64 E CA 1.067 57.581 56.400 0.189 0.000 0.828 64 E CB -0.055 29.716 29.700 0.119 0.000 0.763 64 E HN 0.652 nan 8.360 nan 0.000 0.478 65 K N 1.046 121.508 120.400 0.103 0.000 2.001 65 K HA -0.113 4.207 4.320 0.001 0.000 0.208 65 K C 2.100 178.759 176.600 0.098 0.000 1.048 65 K CA 0.854 57.185 56.287 0.072 0.000 0.932 65 K CB -0.033 32.486 32.500 0.033 0.000 0.715 65 K HN 0.056 nan 8.250 nan 0.000 0.437 66 L N 0.329 121.605 121.223 0.087 0.000 2.043 66 L HA -0.219 4.121 4.340 0.001 0.000 0.212 66 L C 2.469 179.499 176.870 0.267 0.000 1.075 66 L CA 1.172 56.058 54.840 0.077 0.000 0.752 66 L CB -0.526 41.489 42.059 -0.074 0.000 0.891 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 F N 1.403 121.456 119.950 0.171 0.000 2.102 67 F HA -0.210 4.318 4.527 0.001 0.000 0.298 67 F C 2.368 178.362 175.800 0.325 0.000 1.105 67 F CA 1.583 59.760 58.000 0.295 0.000 1.239 67 F CB -0.529 38.624 39.000 0.255 0.000 0.991 67 F HN 0.082 nan 8.300 nan 0.000 0.474 68 N N 0.510 119.304 118.700 0.157 0.000 2.104 68 N HA -0.200 4.540 4.740 0.001 0.000 0.190 68 N C 1.843 177.418 175.510 0.107 0.000 1.024 68 N CA 1.662 54.752 53.050 0.067 0.000 0.853 68 N CB -0.533 37.958 38.487 0.006 0.000 1.008 68 N HN 0.492 nan 8.380 nan 0.000 0.424 69 Q N -0.046 119.823 119.800 0.116 0.000 2.124 69 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 69 Q C 0.988 177.060 176.000 0.121 0.000 0.977 69 Q CA 1.219 57.081 55.803 0.099 0.000 0.850 69 Q CB -0.012 28.776 28.738 0.083 0.000 0.901 69 Q HN 0.369 nan 8.270 nan 0.000 0.429 70 D N -0.350 120.166 120.400 0.193 0.000 2.149 70 D HA -0.082 4.558 4.640 0.001 0.000 0.201 70 D C 1.946 178.383 176.300 0.229 0.000 0.972 70 D CA 0.708 54.808 54.000 0.166 0.000 0.835 70 D CB 0.010 40.932 40.800 0.202 0.000 0.966 70 D HN 0.026 nan 8.370 nan 0.000 0.476 71 V N 1.048 121.135 119.914 0.288 0.000 2.358 71 V HA -0.223 3.897 4.120 0.001 0.000 0.246 71 V C 2.092 178.230 176.094 0.073 0.000 1.047 71 V CA 1.803 64.193 62.300 0.149 0.000 1.035 71 V CB -0.444 31.267 31.823 -0.188 0.000 0.658 71 V HN 0.115 nan 8.190 nan 0.000 0.452 72 D N 0.551 121.000 120.400 0.082 0.000 2.123 72 D HA -0.166 4.475 4.640 0.001 0.000 0.196 72 D C 2.093 178.407 176.300 0.024 0.000 0.992 72 D CA 1.559 55.590 54.000 0.051 0.000 0.833 72 D CB -0.146 40.688 40.800 0.056 0.000 0.954 72 D HN 0.366 nan 8.370 nan 0.000 0.455 73 A N 0.256 123.094 122.820 0.029 0.000 1.972 73 A HA 0.060 4.381 4.320 0.001 0.000 0.219 73 A C 2.343 179.914 177.584 -0.022 0.000 1.169 73 A CA 2.029 54.065 52.037 -0.002 0.000 0.635 73 A CB -0.932 18.062 19.000 -0.011 0.000 0.810 73 A HN 0.343 nan 8.150 nan 0.000 0.446 74 A N -0.562 122.259 122.820 0.002 0.000 1.873 74 A HA 0.046 4.367 4.320 0.001 0.000 0.215 74 A C 2.220 179.763 177.584 -0.068 0.000 1.186 74 A CA 1.646 53.678 52.037 -0.009 0.000 0.616 74 A CB -0.898 18.161 19.000 0.098 0.000 0.823 74 A HN 0.355 nan 8.150 nan 0.000 0.442 75 V N 0.177 120.049 119.914 -0.071 0.000 2.295 75 V HA -0.288 3.832 4.120 0.001 0.000 0.246 75 V C 2.645 178.656 176.094 -0.139 0.000 1.049 75 V CA 2.313 64.527 62.300 -0.142 0.000 1.024 75 V CB -0.855 30.918 31.823 -0.084 0.000 0.648 75 V HN 0.519 nan 8.190 nan 0.000 0.447 76 R N 0.075 120.530 120.500 -0.074 0.000 2.105 76 R HA -0.127 4.213 4.340 0.001 0.000 0.239 76 R C 2.474 178.732 176.300 -0.071 0.000 1.135 76 R CA 1.473 57.537 56.100 -0.061 0.000 0.967 76 R CB -0.876 29.404 30.300 -0.032 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.442 77 G N 1.182 109.938 108.800 -0.073 0.000 2.440 77 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 77 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 77 G C 1.444 176.293 174.900 -0.085 0.000 1.154 77 G CA 0.639 45.697 45.100 -0.070 0.000 0.767 77 G HN 0.174 nan 8.290 nan 0.000 0.552 78 I N 0.373 120.862 120.570 -0.135 0.000 2.179 78 I HA -0.121 4.049 4.170 0.001 0.000 0.242 78 I C 2.650 178.684 176.117 -0.139 0.000 1.088 78 I CA 0.778 61.974 61.300 -0.172 0.000 1.357 78 I CB -0.171 37.610 38.000 -0.366 0.000 1.051 78 I HN 0.118 nan 8.210 nan 0.000 0.409 79 L N 0.026 121.159 121.223 -0.150 0.000 2.201 79 L HA -0.127 4.214 4.340 0.001 0.000 0.212 79 L C 2.189 179.035 176.870 -0.038 0.000 1.105 79 L CA 0.864 55.655 54.840 -0.082 0.000 0.775 79 L CB -0.510 41.507 42.059 -0.071 0.000 0.913 79 L HN 0.224 nan 8.230 nan 0.000 0.440 80 R N -0.208 120.266 120.500 -0.043 0.000 2.317 80 R HA 0.127 4.468 4.340 0.001 0.000 0.208 80 R C 0.337 176.625 176.300 -0.020 0.000 0.914 80 R CA 0.001 56.086 56.100 -0.026 0.000 1.060 80 R CB -0.435 29.849 30.300 -0.026 0.000 1.015 80 R HN 0.281 nan 8.270 nan 0.000 0.498 81 N N 0.584 119.271 118.700 -0.022 0.000 2.419 81 N HA 0.150 4.890 4.740 0.001 0.000 0.277 81 N C 0.429 175.939 175.510 0.001 0.000 1.006 81 N CA 0.096 53.139 53.050 -0.012 0.000 0.923 81 N CB 1.893 40.371 38.487 -0.016 0.000 1.140 81 N HN -0.048 nan 8.380 nan 0.000 0.488 82 A N 4.572 127.395 122.820 0.005 0.000 2.019 82 A HA -0.100 4.220 4.320 0.001 0.000 0.219 82 A C 1.905 179.501 177.584 0.019 0.000 1.164 82 A CA 1.235 53.279 52.037 0.011 0.000 0.644 82 A CB -0.053 18.951 19.000 0.008 0.000 0.805 82 A HN 0.779 nan 8.150 nan 0.000 0.449 83 K N -0.606 119.804 120.400 0.018 0.000 2.137 83 K HA 0.146 4.466 4.320 0.001 0.000 0.202 83 K C 1.726 178.350 176.600 0.039 0.000 1.052 83 K CA 0.893 57.195 56.287 0.026 0.000 0.961 83 K CB -0.190 32.325 32.500 0.024 0.000 0.741 83 K HN 0.447 nan 8.250 nan 0.000 0.452 84 L N 0.915 122.160 121.223 0.038 0.000 2.127 84 L HA -0.054 4.286 4.340 0.001 0.000 0.203 84 L C 2.584 179.510 176.870 0.093 0.000 1.080 84 L CA 0.851 55.726 54.840 0.058 0.000 0.768 84 L CB -0.326 41.749 42.059 0.026 0.000 0.924 84 L HN 0.128 nan 8.230 nan 0.000 0.444 85 K N 0.715 121.154 120.400 0.065 0.000 2.032 85 K HA -0.159 4.162 4.320 0.001 0.000 0.209 85 K C -0.519 176.163 176.600 0.137 0.000 1.048 85 K CA 1.625 57.968 56.287 0.094 0.000 0.927 85 K CB -0.755 31.776 32.500 0.052 0.000 0.712 85 K HN 0.167 nan 8.250 nan 0.000 0.441 86 P HA -0.111 nan 4.420 nan 0.000 0.217 86 P C 1.556 178.912 177.300 0.093 0.000 1.150 86 P CA 1.028 64.176 63.100 0.080 0.000 0.832 86 P CB -0.027 31.703 31.700 0.050 0.000 0.787 87 V N -0.519 119.457 119.914 0.104 0.000 2.261 87 V HA -0.266 3.855 4.120 0.001 0.000 0.246 87 V C 2.621 178.805 176.094 0.150 0.000 1.047 87 V CA 1.888 64.253 62.300 0.109 0.000 1.015 87 V CB -1.642 30.241 31.823 0.100 0.000 0.642 87 V HN -0.031 nan 8.190 nan 0.000 0.446 88 Y N 1.536 121.876 120.300 0.067 0.000 2.114 88 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 88 Y C 2.383 178.323 175.900 0.065 0.000 1.165 88 Y CA 2.223 60.367 58.100 0.074 0.000 1.148 88 Y CB -0.377 38.117 38.460 0.056 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.873 119.607 120.400 0.133 0.000 2.264 89 D HA -0.137 4.503 4.640 0.001 0.000 0.208 89 D C 2.356 178.650 176.300 -0.011 0.000 0.966 89 D CA 1.379 55.405 54.000 0.043 0.000 0.864 89 D CB -0.352 40.511 40.800 0.105 0.000 0.933 89 D HN 0.511 nan 8.370 nan 0.000 0.499 90 S N -0.378 115.331 115.700 0.016 0.000 2.461 90 S HA -0.013 4.458 4.470 0.001 0.000 0.228 90 S C 1.101 175.725 174.600 0.039 0.000 1.005 90 S CA -0.098 58.120 58.200 0.030 0.000 0.942 90 S CB -0.232 62.997 63.200 0.047 0.000 0.776 90 S HN 0.110 nan 8.310 nan 0.000 0.514 91 L N 3.492 124.707 121.223 -0.013 0.000 2.439 91 L HA 0.248 4.589 4.340 0.001 0.000 0.269 91 L C 0.666 177.481 176.870 -0.091 0.000 1.179 91 L CA -0.662 54.173 54.840 -0.009 0.000 0.828 91 L CB 0.296 42.306 42.059 -0.081 0.000 1.106 91 L HN 0.442 nan 8.230 nan 0.000 0.467 92 D N 1.823 122.177 120.400 -0.076 0.000 2.371 92 D HA 0.053 4.694 4.640 0.001 0.000 0.242 92 D C 0.837 177.032 176.300 -0.176 0.000 1.218 92 D CA -0.029 53.903 54.000 -0.114 0.000 0.945 92 D CB 1.173 41.897 40.800 -0.127 0.000 1.137 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 A N 0.868 123.601 122.820 -0.145 0.000 1.873 93 A HA -0.156 4.164 4.320 0.001 0.000 0.218 93 A C 2.409 179.867 177.584 -0.209 0.000 1.193 93 A CA 1.972 53.930 52.037 -0.133 0.000 0.629 93 A CB -1.022 17.944 19.000 -0.056 0.000 0.826 93 A HN 0.452 nan 8.150 nan 0.000 0.447 94 V N -0.011 119.715 119.914 -0.313 0.000 2.358 94 V HA -0.247 3.874 4.120 0.001 0.000 0.246 94 V C 2.602 178.357 176.094 -0.566 0.000 1.047 94 V CA 2.155 64.104 62.300 -0.586 0.000 1.035 94 V CB -0.852 30.527 31.823 -0.740 0.000 0.658 94 V HN 0.518 nan 8.190 nan 0.000 0.452 95 R N -0.359 119.878 120.500 -0.438 0.000 2.120 95 R HA -0.056 4.285 4.340 0.001 0.000 0.234 95 R C 1.453 177.604 176.300 -0.248 0.000 1.123 95 R CA 0.548 56.428 56.100 -0.367 0.000 0.975 95 R CB -0.225 29.920 30.300 -0.259 0.000 0.866 95 R HN 0.505 nan 8.270 nan 0.000 0.446 99 A N 0.708 123.493 122.820 -0.059 0.000 1.902 99 A HA 0.059 4.380 4.320 0.001 0.000 0.217 99 A C 1.902 179.595 177.584 0.182 0.000 1.181 99 A CA 1.819 54.044 52.037 0.313 0.000 0.623 99 A CB -0.574 18.719 19.000 0.489 0.000 0.818 99 A HN 0.474 nan 8.150 nan 0.000 0.443 100 I N 0.778 121.428 120.570 0.134 0.000 2.163 100 I HA -0.234 3.936 4.170 0.001 0.000 0.243 100 I C 2.388 178.541 176.117 0.061 0.000 1.085 100 I CA 1.683 63.017 61.300 0.056 0.000 1.347 100 I CB -1.585 36.419 38.000 0.008 0.000 1.044 100 I HN 0.448 nan 8.210 nan 0.000 0.408 101 N N 1.333 120.047 118.700 0.023 0.000 2.043 101 N HA -0.263 4.477 4.740 0.001 0.000 0.193 101 N C 1.867 177.459 175.510 0.138 0.000 1.037 101 N CA 1.835 54.918 53.050 0.056 0.000 0.851 101 N CB -0.190 38.315 38.487 0.029 0.000 1.027 101 N HN 0.415 nan 8.380 nan 0.000 0.422 102 E N -0.074 120.184 120.200 0.096 0.000 2.070 102 E HA -0.148 4.202 4.350 0.001 0.000 0.197 102 E C 1.941 178.456 176.600 -0.142 0.000 1.004 102 E CA 1.366 57.711 56.400 -0.090 0.000 0.805 102 E CB 0.096 29.782 29.700 -0.023 0.000 0.744 102 E HN 0.175 nan 8.360 nan 0.000 0.451 103 V N 0.612 120.515 119.914 -0.018 0.000 2.427 103 V HA -0.209 3.911 4.120 0.001 0.000 0.248 103 V C 2.036 178.145 176.094 0.026 0.000 1.051 103 V CA 1.731 64.013 62.300 -0.029 0.000 1.048 103 V CB -0.590 31.224 31.823 -0.016 0.000 0.666 103 V HN 0.338 nan 8.190 nan 0.000 0.456 104 F N 0.757 120.678 119.950 -0.048 0.000 2.134 104 F HA -0.218 4.310 4.527 0.001 0.000 0.299 104 F C 2.500 178.302 175.800 0.002 0.000 1.097 104 F CA 1.922 59.919 58.000 -0.005 0.000 1.264 104 F CB -0.107 38.916 39.000 0.040 0.000 1.001 104 F HN 0.156 nan 8.300 nan 0.000 0.479 105 Q N -0.815 119.141 119.800 0.261 0.000 2.049 105 Q HA -0.127 4.214 4.340 0.001 0.000 0.198 105 Q C 2.148 178.135 176.000 -0.021 0.000 0.971 105 Q CA 1.572 57.482 55.803 0.178 0.000 0.833 105 Q CB -0.040 28.830 28.738 0.219 0.000 0.896 105 Q HN 0.465 nan 8.270 nan 0.000 0.434 106 M N -1.148 118.347 119.600 -0.174 0.000 2.331 106 M HA 0.176 4.657 4.480 0.001 0.000 0.266 106 M C 0.139 176.361 176.300 -0.130 0.000 1.055 106 M CA 0.340 55.516 55.300 -0.207 0.000 1.048 106 M CB 1.412 33.752 32.600 -0.434 0.000 1.460 106 M HN 0.279 nan 8.290 nan 0.000 0.519 107 G N 0.055 108.780 108.800 -0.125 0.000 2.758 107 G HA2 -0.193 3.767 3.960 0.001 0.000 0.686 107 G HA3 -0.193 3.767 3.960 0.001 0.000 0.686 107 G C 0.092 174.943 174.900 -0.082 0.000 1.389 107 G CA -0.510 44.528 45.100 -0.105 0.000 0.845 107 G HN -0.009 nan 8.290 nan 0.000 0.572 108 V N 0.891 120.765 119.914 -0.067 0.000 2.287 108 V HA -0.201 3.919 4.120 0.001 0.000 0.248 108 V C 3.155 179.235 176.094 -0.025 0.000 1.053 108 V CA 3.244 65.516 62.300 -0.047 0.000 1.027 108 V CB -1.113 30.683 31.823 -0.046 0.000 0.646 108 V HN 1.002 nan 8.190 nan 0.000 0.447 109 T N 0.236 114.776 114.554 -0.024 0.000 2.684 109 T HA -0.139 4.212 4.350 0.001 0.000 0.267 109 T C 1.899 176.619 174.700 0.033 0.000 1.036 109 T CA 1.606 63.705 62.100 -0.001 0.000 1.148 109 T CB -0.738 68.123 68.868 -0.012 0.000 0.863 109 T HN 0.631 nan 8.240 nan 0.000 0.436 110 G N 0.967 109.785 108.800 0.030 0.000 2.446 110 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 110 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 110 G C 1.705 176.695 174.900 0.151 0.000 1.168 110 G CA 0.958 46.114 45.100 0.094 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.551 111 V N 1.414 121.340 119.914 0.019 0.000 2.358 111 V HA -0.048 4.073 4.120 0.001 0.000 0.246 111 V C 3.268 179.429 176.094 0.113 0.000 1.047 111 V CA 1.835 64.129 62.300 -0.010 0.000 1.035 111 V CB -0.666 31.108 31.823 -0.083 0.000 0.658 111 V HN 0.464 nan 8.190 nan 0.000 0.452 112 A N 0.506 123.376 122.820 0.083 0.000 2.067 112 A HA -0.011 4.310 4.320 0.001 0.000 0.219 112 A C 2.323 179.968 177.584 0.102 0.000 1.158 112 A CA 1.499 53.581 52.037 0.076 0.000 0.661 112 A CB -0.886 18.135 19.000 0.036 0.000 0.801 112 A HN 0.532 nan 8.150 nan 0.000 0.452 113 G N -1.189 107.697 108.800 0.143 0.000 2.443 113 G HA2 -0.038 3.923 3.960 0.001 0.000 0.219 113 G HA3 -0.038 3.923 3.960 0.001 0.000 0.219 113 G C 0.452 175.350 174.900 -0.003 0.000 1.131 113 G CA 0.200 45.336 45.100 0.058 0.000 0.775 113 G HN 0.395 nan 8.290 nan 0.000 0.547 114 F N 2.395 122.340 119.950 -0.007 0.000 2.659 114 F HA 0.242 4.770 4.527 0.001 0.000 0.360 114 F C 1.937 177.729 175.800 -0.013 0.000 1.218 114 F CA -0.246 57.752 58.000 -0.004 0.000 1.317 114 F CB -0.320 38.680 39.000 0.000 0.000 1.697 114 F HN -0.091 nan 8.300 nan 0.000 0.637 115 T N -0.473 114.114 114.554 0.055 0.000 2.699 115 T HA -0.235 4.115 4.350 0.001 0.000 0.268 115 T C 2.005 176.725 174.700 0.032 0.000 1.036 115 T CA 1.678 63.798 62.100 0.032 0.000 1.147 115 T CB -0.070 68.794 68.868 -0.006 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.446 116 N N 0.829 119.547 118.700 0.029 0.000 2.142 116 N HA -0.034 4.707 4.740 0.001 0.000 0.186 116 N C 2.017 177.544 175.510 0.029 0.000 1.023 116 N CA 0.668 53.730 53.050 0.020 0.000 0.852 116 N CB -0.843 37.651 38.487 0.011 0.000 0.998 116 N HN 0.218 nan 8.380 nan 0.000 0.424 117 V N 1.997 121.957 119.914 0.077 0.000 2.332 117 V HA -0.181 3.939 4.120 0.001 0.000 0.248 117 V C 2.385 178.472 176.094 -0.012 0.000 1.055 117 V CA 1.215 63.537 62.300 0.037 0.000 1.038 117 V CB -0.600 31.263 31.823 0.067 0.000 0.651 117 V HN 0.235 nan 8.190 nan 0.000 0.450 118 L N -0.396 120.840 121.223 0.020 0.000 2.046 118 L HA -0.210 4.131 4.340 0.001 0.000 0.208 118 L C 2.718 179.580 176.870 -0.012 0.000 1.077 118 L CA 2.007 56.850 54.840 0.005 0.000 0.747 118 L CB -0.636 41.443 42.059 0.034 0.000 0.896 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.263 120.754 120.500 -0.015 0.000 2.092 119 R HA -0.130 4.210 4.340 0.001 0.000 0.231 119 R C 2.347 178.606 176.300 -0.069 0.000 1.119 119 R CA 1.232 57.311 56.100 -0.034 0.000 0.970 119 R CB -0.112 30.171 30.300 -0.028 0.000 0.864 119 R HN 0.251 nan 8.270 nan 0.000 0.440 120 M N 0.337 119.894 119.600 -0.072 0.000 2.159 120 M HA -0.181 4.299 4.480 0.001 0.000 0.263 120 M C 2.101 178.292 176.300 -0.181 0.000 1.063 120 M CA 1.610 56.839 55.300 -0.117 0.000 1.110 120 M CB -0.135 32.415 32.600 -0.082 0.000 1.374 120 M HN 0.192 nan 8.290 nan 0.000 0.411 121 L N -0.729 120.424 121.223 -0.115 0.000 2.072 121 L HA -0.197 4.144 4.340 0.001 0.000 0.205 121 L C 2.596 179.400 176.870 -0.110 0.000 1.079 121 L CA 1.259 56.059 54.840 -0.067 0.000 0.752 121 L CB -0.631 41.444 42.059 0.026 0.000 0.906 121 L HN 0.364 nan 8.230 nan 0.000 0.436 122 Q N -0.077 119.682 119.800 -0.068 0.000 2.226 122 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 122 Q C 1.757 177.681 176.000 -0.126 0.000 0.975 122 Q CA 1.318 57.089 55.803 -0.054 0.000 0.866 122 Q CB 0.157 28.881 28.738 -0.023 0.000 0.915 122 Q HN 0.548 nan 8.270 nan 0.000 0.440 123 Q N -0.391 119.292 119.800 -0.196 0.000 2.320 123 Q HA 0.058 4.399 4.340 0.001 0.000 0.201 123 Q C -0.565 175.191 176.000 -0.406 0.000 0.910 123 Q CA -0.001 55.666 55.803 -0.228 0.000 0.946 123 Q CB 0.570 29.203 28.738 -0.173 0.000 1.062 123 Q HN 0.159 nan 8.270 nan 0.000 0.503 124 K N 0.550 120.531 120.400 -0.699 0.000 3.117 124 K HA -0.201 4.120 4.320 0.001 0.000 0.269 124 K C -0.637 175.113 176.600 -1.417 0.000 1.098 124 K CA 0.532 55.921 56.287 -1.498 0.000 0.785 124 K CB -1.214 30.806 32.500 -0.800 0.000 1.242 124 K HN 0.272 nan 8.250 nan 0.000 0.491 125 R N 0.238 120.209 120.500 -0.881 0.000 3.956 125 R HA 0.087 4.428 4.340 0.001 0.000 0.237 125 R C 0.695 176.837 176.300 -0.265 0.000 1.552 125 R CA -0.270 55.552 56.100 -0.465 0.000 1.529 125 R CB -0.198 29.950 30.300 -0.254 0.000 1.376 125 R HN 0.313 nan 8.270 nan 0.000 0.733 126 W N 0.326 121.620 121.300 -0.009 0.000 2.358 126 W HA -0.141 4.520 4.660 0.001 0.000 0.303 126 W C 1.324 177.841 176.519 -0.002 0.000 1.208 126 W CA 0.184 57.531 57.345 0.002 0.000 1.274 126 W CB 0.010 29.482 29.460 0.020 0.000 1.138 126 W HN 0.314 nan 8.180 nan 0.000 0.515 127 D N 0.468 120.984 120.400 0.194 0.000 2.117 127 D HA -0.150 4.490 4.640 0.001 0.000 0.198 127 D C 1.809 178.144 176.300 0.057 0.000 0.982 127 D CA 1.504 55.570 54.000 0.109 0.000 0.828 127 D CB -0.469 40.373 40.800 0.069 0.000 0.967 127 D HN 0.316 nan 8.370 nan 0.000 0.464 128 E N 0.711 120.925 120.200 0.024 0.000 2.072 128 E HA -0.078 4.272 4.350 0.001 0.000 0.191 128 E C 2.137 178.742 176.600 0.008 0.000 0.985 128 E CA 0.964 57.364 56.400 0.001 0.000 0.801 128 E CB -0.079 29.604 29.700 -0.027 0.000 0.750 128 E HN 0.177 nan 8.360 nan 0.000 0.452 129 A N 1.707 124.534 122.820 0.012 0.000 1.908 129 A HA -0.177 4.144 4.320 0.001 0.000 0.218 129 A C 2.425 180.016 177.584 0.013 0.000 1.181 129 A CA 1.897 53.933 52.037 -0.001 0.000 0.627 129 A CB -0.769 18.226 19.000 -0.009 0.000 0.818 129 A HN 0.299 nan 8.150 nan 0.000 0.445 130 A N -0.694 122.159 122.820 0.055 0.000 1.898 130 A HA 0.027 4.348 4.320 0.001 0.000 0.216 130 A C 2.222 179.795 177.584 -0.018 0.000 1.181 130 A CA 1.689 53.751 52.037 0.042 0.000 0.620 130 A CB -0.948 18.095 19.000 0.072 0.000 0.819 130 A HN 0.404 nan 8.150 nan 0.000 0.442 131 V N 1.183 121.091 119.914 -0.010 0.000 2.332 131 V HA -0.303 3.818 4.120 0.001 0.000 0.248 131 V C 2.299 178.383 176.094 -0.016 0.000 1.055 131 V CA 2.200 64.484 62.300 -0.027 0.000 1.038 131 V CB -0.913 30.905 31.823 -0.008 0.000 0.651 131 V HN 0.596 nan 8.190 nan 0.000 0.450 132 N N -0.087 118.622 118.700 0.015 0.000 2.188 132 N HA -0.057 4.683 4.740 0.001 0.000 0.184 132 N C 1.854 177.417 175.510 0.088 0.000 1.018 132 N CA 1.243 54.328 53.050 0.057 0.000 0.858 132 N CB -0.125 38.405 38.487 0.072 0.000 0.989 132 N HN 0.393 nan 8.380 nan 0.000 0.426 133 L N 0.929 122.183 121.223 0.052 0.000 2.141 133 L HA -0.062 4.278 4.340 0.001 0.000 0.209 133 L C 2.196 179.071 176.870 0.007 0.000 1.094 133 L CA 0.592 55.479 54.840 0.078 0.000 0.763 133 L CB -0.315 41.810 42.059 0.110 0.000 0.908 133 L HN 0.097 nan 8.230 nan 0.000 0.437 134 A N -0.670 122.053 122.820 -0.162 0.000 2.235 134 A HA -0.079 4.242 4.320 0.001 0.000 0.208 134 A C 1.970 179.484 177.584 -0.117 0.000 1.172 134 A CA 0.893 52.648 52.037 -0.471 0.000 0.786 134 A CB -0.212 18.437 19.000 -0.585 0.000 0.804 134 A HN 0.314 nan 8.150 nan 0.000 0.479 135 K N 0.161 120.589 120.400 0.046 0.000 2.374 135 K HA 0.093 4.414 4.320 0.001 0.000 0.202 135 K C 0.509 177.233 176.600 0.206 0.000 1.040 135 K CA 0.395 56.756 56.287 0.124 0.000 1.085 135 K CB 0.607 33.162 32.500 0.092 0.000 0.873 135 K HN 0.513 nan 8.250 nan 0.000 0.539 136 S N 0.332 116.195 115.700 0.271 0.000 2.593 136 S HA 0.103 4.573 4.470 0.001 0.000 0.269 136 S C 1.099 175.890 174.600 0.318 0.000 1.334 136 S CA -0.625 57.800 58.200 0.374 0.000 1.015 136 S CB 1.659 65.091 63.200 0.387 0.000 0.912 136 S HN 0.206 nan 8.310 nan 0.000 0.541 137 R N -0.069 120.622 120.500 0.319 0.000 2.096 137 R HA -0.142 4.199 4.340 0.001 0.000 0.235 137 R C 1.965 178.422 176.300 0.262 0.000 1.127 137 R CA 1.656 57.900 56.100 0.240 0.000 0.968 137 R CB -0.517 29.911 30.300 0.213 0.000 0.861 137 R HN 0.890 nan 8.270 nan 0.000 0.440 138 W N 0.828 122.200 121.300 0.119 0.000 2.317 138 W HA -0.311 4.350 4.660 0.001 0.000 0.318 138 W C 1.918 178.497 176.519 0.101 0.000 1.227 138 W CA 1.886 59.284 57.345 0.088 0.000 1.269 138 W CB -1.156 28.338 29.460 0.057 0.000 1.155 138 W HN 0.180 nan 8.180 nan 0.000 0.484 139 Y N 1.664 121.899 120.300 -0.108 0.000 2.200 139 Y HA -0.211 4.340 4.550 0.001 0.000 0.290 139 Y C 2.398 178.212 175.900 -0.142 0.000 1.137 139 Y CA 2.598 60.514 58.100 -0.306 0.000 1.163 139 Y CB -0.954 37.370 38.460 -0.227 0.000 0.988 139 Y HN -0.024 nan 8.280 nan 0.000 0.518 140 N N -0.110 118.563 118.700 -0.045 0.000 2.244 140 N HA -0.160 4.581 4.740 0.001 0.000 0.183 140 N C 1.516 176.941 175.510 -0.140 0.000 1.016 140 N CA 1.490 54.479 53.050 -0.102 0.000 0.866 140 N CB -0.129 38.389 38.487 0.050 0.000 0.980 140 N HN 0.608 nan 8.380 nan 0.000 0.430 141 Q N -0.732 119.023 119.800 -0.075 0.000 2.391 141 Q HA 0.143 4.484 4.340 0.001 0.000 0.211 141 Q C 0.365 176.320 176.000 -0.076 0.000 0.908 141 Q CA 0.428 56.200 55.803 -0.053 0.000 0.920 141 Q CB 0.763 29.507 28.738 0.011 0.000 1.056 141 Q HN 0.291 nan 8.270 nan 0.000 0.523 142 c N 1.742 120.265 118.600 -0.128 0.000 2.667 142 c HA 0.253 4.823 4.570 0.001 0.000 0.261 142 c C -1.398 172.501 174.090 -0.319 0.000 1.590 142 c CA -1.094 55.155 56.329 -0.134 0.000 1.668 142 c CB -0.196 42.323 42.510 0.015 0.000 2.962 142 c HN 0.309 nan 8.230 nan 0.000 0.525 143 P HA -0.119 nan 4.420 nan 0.000 0.218 143 P C 0.827 177.934 177.300 -0.322 0.000 1.149 143 P CA 1.632 64.355 63.100 -0.628 0.000 0.817 143 P CB 0.337 31.647 31.700 -0.650 0.000 0.785 144 D N -0.275 120.008 120.400 -0.194 0.000 2.194 144 D HA -0.038 4.603 4.640 0.001 0.000 0.204 144 D C 2.154 178.417 176.300 -0.061 0.000 0.964 144 D CA 0.761 54.697 54.000 -0.106 0.000 0.846 144 D CB -0.214 40.543 40.800 -0.072 0.000 0.962 144 D HN 0.241 nan 8.370 nan 0.000 0.490 145 R N 0.398 120.874 120.500 -0.041 0.000 2.153 145 R HA 0.145 4.485 4.340 0.001 0.000 0.218 145 R C 1.866 178.188 176.300 0.038 0.000 1.072 145 R CA 0.793 56.930 56.100 0.061 0.000 0.990 145 R CB 0.156 30.554 30.300 0.164 0.000 0.889 145 R HN 0.049 nan 8.270 nan 0.000 0.452 146 A N 1.878 124.570 122.820 -0.214 0.000 2.014 146 A HA -0.049 4.272 4.320 0.001 0.000 0.210 146 A C 1.910 179.359 177.584 -0.225 0.000 1.188 146 A CA 0.262 51.984 52.037 -0.525 0.000 0.731 146 A CB 0.035 18.140 19.000 -1.492 0.000 0.858 146 A HN 0.243 nan 8.150 nan 0.000 0.464 147 K N 0.331 120.691 120.400 -0.068 0.000 2.044 147 K HA -0.187 4.134 4.320 0.001 0.000 0.210 147 K C 1.909 178.495 176.600 -0.025 0.000 1.049 147 K CA 1.672 57.990 56.287 0.052 0.000 0.927 147 K CB -0.375 32.164 32.500 0.066 0.000 0.713 147 K HN 0.336 nan 8.250 nan 0.000 0.443 148 R N 0.910 121.368 120.500 -0.070 0.000 2.090 148 R HA -0.014 4.326 4.340 0.001 0.000 0.228 148 R C 2.441 178.763 176.300 0.036 0.000 1.110 148 R CA 1.154 57.163 56.100 -0.150 0.000 0.973 148 R CB -0.423 29.556 30.300 -0.536 0.000 0.869 148 R HN 0.043 nan 8.270 nan 0.000 0.440 149 V N 1.518 121.518 119.914 0.143 0.000 2.343 149 V HA -0.245 3.876 4.120 0.001 0.000 0.247 149 V C 2.243 178.416 176.094 0.132 0.000 1.051 149 V CA 1.737 64.139 62.300 0.171 0.000 1.036 149 V CB -0.381 31.661 31.823 0.364 0.000 0.654 149 V HN 0.264 nan 8.190 nan 0.000 0.451 150 I N -0.046 120.623 120.570 0.164 0.000 2.226 150 I HA -0.232 3.939 4.170 0.001 0.000 0.245 150 I C 2.521 178.720 176.117 0.137 0.000 1.100 150 I CA 1.841 63.270 61.300 0.215 0.000 1.374 150 I CB -0.622 37.393 38.000 0.025 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.107 114.470 114.554 0.039 0.000 2.821 151 T HA -0.142 4.208 4.350 0.001 0.000 0.267 151 T C 1.888 176.582 174.700 -0.010 0.000 1.046 151 T CA 1.870 63.974 62.100 0.006 0.000 1.139 151 T CB -0.293 68.558 68.868 -0.029 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 T N 1.720 116.254 114.554 -0.034 0.000 2.746 152 T HA -0.029 4.321 4.350 0.001 0.000 0.267 152 T C 1.538 176.110 174.700 -0.213 0.000 1.039 152 T CA 0.905 62.914 62.100 -0.152 0.000 1.142 152 T CB -0.478 68.276 68.868 -0.191 0.000 0.866 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.426 121.319 119.950 -0.095 0.000 2.202 153 F HA 0.019 4.546 4.527 0.001 0.000 0.301 153 F C 2.521 178.232 175.800 -0.149 0.000 1.082 153 F CA 0.677 58.608 58.000 -0.114 0.000 1.313 153 F CB -0.415 38.609 39.000 0.040 0.000 1.024 153 F HN 0.012 nan 8.300 nan 0.000 0.495 154 R N -0.129 120.442 120.500 0.118 0.000 2.066 154 R HA -0.129 4.211 4.340 0.001 0.000 0.232 154 R C 2.149 178.398 176.300 -0.086 0.000 1.131 154 R CA 2.044 58.193 56.100 0.082 0.000 0.955 154 R CB -0.338 30.008 30.300 0.077 0.000 0.851 154 R HN 0.395 nan 8.270 nan 0.000 0.432 155 T N -4.552 109.914 114.554 -0.148 0.000 3.023 155 T HA 0.209 4.559 4.350 0.001 0.000 0.249 155 T C 1.333 175.860 174.700 -0.288 0.000 1.050 155 T CA 0.512 62.509 62.100 -0.171 0.000 1.088 155 T CB 0.634 69.441 68.868 -0.102 0.000 0.946 155 T HN 0.390 nan 8.240 nan 0.000 0.480 156 G N 1.813 110.383 108.800 -0.383 0.000 2.153 156 G HA2 -0.225 3.735 3.960 0.001 0.000 0.252 156 G HA3 -0.225 3.735 3.960 0.001 0.000 0.252 156 G C 0.257 174.941 174.900 -0.360 0.000 0.994 156 G CA 0.852 45.687 45.100 -0.442 0.000 0.698 156 G HN 1.254 nan 8.290 nan 0.000 0.521 157 T N -4.681 109.699 114.554 -0.289 0.000 2.910 157 T HA 0.572 4.923 4.350 0.001 0.000 0.287 157 T C 0.603 175.183 174.700 -0.200 0.000 1.050 157 T CA -0.372 61.599 62.100 -0.217 0.000 1.011 157 T CB 1.393 70.221 68.868 -0.067 0.000 1.195 157 T HN 0.243 nan 8.240 nan 0.000 0.540 158 W N 0.009 121.306 121.300 -0.006 0.000 3.256 158 W HA 0.198 4.858 4.660 0.000 0.000 0.269 158 W C 1.067 177.646 176.519 0.100 0.000 1.310 158 W CA -0.442 56.933 57.345 0.051 0.000 1.673 158 W CB 0.056 29.527 29.460 0.019 0.000 1.115 158 W HN 0.748 nan 8.180 nan 0.000 0.686 159 D N 0.588 121.123 120.400 0.224 0.000 2.228 159 D HA -0.196 4.444 4.640 0.001 0.000 0.203 159 D C 2.203 178.561 176.300 0.095 0.000 0.988 159 D CA 1.558 55.639 54.000 0.135 0.000 0.864 159 D CB -0.428 40.410 40.800 0.063 0.000 0.928 159 D HN 0.137 nan 8.370 nan 0.000 0.469 160 A N -0.745 122.122 122.820 0.079 0.000 2.168 160 A HA -0.108 4.212 4.320 0.001 0.000 0.215 160 A C 1.045 178.465 177.584 -0.274 0.000 1.152 160 A CA 0.616 52.587 52.037 -0.110 0.000 0.716 160 A CB -0.495 18.390 19.000 -0.192 0.000 0.794 160 A HN 0.278 nan 8.150 nan 0.000 0.465 161 Y N -0.529 119.836 120.300 0.108 0.000 2.485 161 Y HA 0.218 4.768 4.550 0.001 0.000 0.260 161 Y C 1.205 177.130 175.900 0.041 0.000 1.173 161 Y CA -0.123 58.029 58.100 0.086 0.000 1.252 161 Y CB 0.393 38.934 38.460 0.134 0.000 1.123 161 Y HN 0.096 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.471 120.400 0.118 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.329 56.287 0.070 0.000 0.838 162 K CB 0.000 32.542 32.500 0.069 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543