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 3eo1_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFRN LEENccVRPL YIDFRQDLGW KWVHEPKGYY ANFcSGPcPY DATA SEQUENCE LRSADTTHST VLGLYNTLNP EASASPCcVP QDLEPLTILY YVGRTPKVEQ DATA SEQUENCE LSNMVVKScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.464 177.584 -0.200 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 1 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 2 L N 3.194 124.335 121.223 -0.136 0.000 2.426 2 L HA 0.414 4.755 4.340 0.000 0.000 0.255 2 L C -0.441 176.399 176.870 -0.050 0.000 1.080 2 L CA -0.653 54.131 54.840 -0.092 0.000 0.960 2 L CB 0.379 42.408 42.059 -0.050 0.000 1.326 2 L HN 0.791 nan 8.230 nan 0.000 0.441 3 D N -1.550 118.831 120.400 -0.032 0.000 2.494 3 D HA 0.326 4.967 4.640 0.000 0.000 0.259 3 D C 1.342 177.544 176.300 -0.164 0.000 1.109 3 D CA -0.395 53.553 54.000 -0.086 0.000 1.040 3 D CB 0.571 41.337 40.800 -0.057 0.000 1.175 3 D HN 0.246 nan 8.370 nan 0.000 0.584 4 T N -2.147 112.231 114.554 -0.293 0.000 2.665 4 T HA -0.238 4.113 4.350 0.000 0.000 0.268 4 T C 1.298 175.894 174.700 -0.174 0.000 1.035 4 T CA 1.076 62.857 62.100 -0.531 0.000 1.151 4 T CB -0.741 67.928 68.868 -0.330 0.000 0.862 4 T HN 0.369 nan 8.240 nan 0.000 0.438 5 N N 0.471 119.145 118.700 -0.043 0.000 2.586 5 N HA -0.102 4.638 4.740 0.000 0.000 0.191 5 N C 1.158 176.718 175.510 0.084 0.000 1.085 5 N CA 1.404 54.475 53.050 0.035 0.000 0.921 5 N CB -0.197 38.310 38.487 0.035 0.000 0.954 5 N HN 0.749 nan 8.380 nan 0.000 0.448 6 Y N -0.861 119.404 120.300 -0.058 0.000 2.784 6 Y HA 0.178 4.728 4.550 0.000 0.000 0.267 6 Y C 2.118 178.005 175.900 -0.021 0.000 1.117 6 Y CA 0.007 58.087 58.100 -0.034 0.000 1.231 6 Y CB -0.376 38.057 38.460 -0.045 0.000 1.441 6 Y HN -0.085 nan 8.280 nan 0.000 0.469 7 c N 1.090 119.688 118.600 -0.003 0.000 2.432 7 c HA -0.062 4.508 4.570 0.000 0.000 0.280 7 c C 2.313 176.424 174.090 0.035 0.000 1.353 7 c CA 0.932 57.222 56.329 -0.065 0.000 1.766 7 c CB -1.566 40.910 42.510 -0.056 0.000 1.924 7 c HN 0.580 nan 8.230 nan 0.000 0.509 8 F N 0.899 120.774 119.950 -0.126 0.000 2.512 8 F HA 0.101 4.628 4.527 0.000 0.000 0.296 8 F C 2.364 178.079 175.800 -0.142 0.000 1.110 8 F CA 0.883 58.809 58.000 -0.122 0.000 1.446 8 F CB -0.698 38.246 39.000 -0.094 0.000 1.092 8 F HN 0.203 nan 8.300 nan 0.000 0.554 9 R N -0.008 120.497 120.500 0.007 0.000 2.317 9 R HA 0.111 4.452 4.340 0.000 0.000 0.208 9 R C -0.450 175.763 176.300 -0.146 0.000 0.914 9 R CA 0.180 56.238 56.100 -0.070 0.000 1.060 9 R CB 0.004 30.267 30.300 -0.062 0.000 1.015 9 R HN 0.123 nan 8.270 nan 0.000 0.498 10 N N 0.439 119.012 118.700 -0.212 0.000 2.242 10 N HA 0.197 4.937 4.740 0.000 0.000 0.292 10 N C -0.947 174.478 175.510 -0.142 0.000 1.125 10 N CA -0.602 52.317 53.050 -0.218 0.000 0.783 10 N CB 1.903 40.158 38.487 -0.386 0.000 1.558 10 N HN -0.087 nan 8.380 nan 0.000 0.472 11 L N 1.336 122.506 121.223 -0.088 0.000 2.395 11 L HA 0.188 4.528 4.340 0.000 0.000 0.268 11 L C 0.653 177.503 176.870 -0.034 0.000 1.223 11 L CA -0.240 54.570 54.840 -0.049 0.000 1.093 11 L CB -0.381 41.657 42.059 -0.035 0.000 1.349 11 L HN 0.427 nan 8.230 nan 0.000 0.427 12 E N 1.391 121.574 120.200 -0.029 0.000 2.373 12 E HA 0.011 4.361 4.350 0.000 0.000 0.263 12 E C 0.588 177.204 176.600 0.027 0.000 1.073 12 E CA 0.256 56.662 56.400 0.010 0.000 0.894 12 E CB 1.197 30.922 29.700 0.041 0.000 1.008 12 E HN 0.422 nan 8.360 nan 0.000 0.420 13 E N 1.893 122.116 120.200 0.038 0.000 2.364 13 E HA 0.072 4.423 4.350 0.000 0.000 0.203 13 E C 0.157 176.786 176.600 0.048 0.000 0.888 13 E CA -0.098 56.325 56.400 0.039 0.000 0.989 13 E CB 0.281 30.001 29.700 0.032 0.000 0.985 13 E HN 0.433 nan 8.360 nan 0.000 0.499 14 N N 0.219 118.952 118.700 0.054 0.000 2.386 14 N HA 0.003 4.743 4.740 0.000 0.000 0.291 14 N C -0.346 175.201 175.510 0.061 0.000 1.309 14 N CA -0.112 52.971 53.050 0.056 0.000 0.948 14 N CB -0.312 38.207 38.487 0.054 0.000 1.083 14 N HN 0.093 nan 8.380 nan 0.000 0.527 15 c N 0.564 119.198 118.600 0.057 0.000 2.648 15 c HA 0.421 4.991 4.570 0.000 0.000 0.415 15 c C 0.419 174.542 174.090 0.056 0.000 1.366 15 c CA -0.162 56.200 56.329 0.056 0.000 1.756 15 c CB -1.789 40.749 42.510 0.047 0.000 2.549 15 c HN 0.505 nan 8.230 nan 0.000 0.597 16 c N 4.276 122.902 118.600 0.044 0.000 3.292 16 c HA 0.434 5.005 4.570 0.000 0.000 0.338 16 c C -0.655 173.414 174.090 -0.035 0.000 1.323 16 c CA -0.669 55.677 56.329 0.029 0.000 1.232 16 c CB 1.285 43.833 42.510 0.063 0.000 1.517 16 c HN 0.792 nan 8.230 nan 0.000 0.470 17 V N 4.928 124.781 119.914 -0.102 0.000 2.439 17 V HA 0.365 4.485 4.120 0.000 0.000 0.271 17 V C 0.128 176.126 176.094 -0.160 0.000 1.040 17 V CA -0.045 62.134 62.300 -0.200 0.000 1.002 17 V CB 0.229 31.827 31.823 -0.374 0.000 1.000 17 V HN 0.643 nan 8.190 nan 0.000 0.477 18 R N 6.467 126.771 120.500 -0.327 0.000 2.428 18 R HA 0.504 4.845 4.340 0.000 0.000 0.294 18 R C -2.605 173.567 176.300 -0.214 0.000 1.000 18 R CA -2.829 53.036 56.100 -0.391 0.000 0.960 18 R CB 0.877 30.505 30.300 -1.120 0.000 1.076 18 R HN 0.401 nan 8.270 nan 0.000 0.475 19 P HA 0.316 nan 4.420 nan 0.000 0.278 19 P C -0.885 176.476 177.300 0.103 0.000 1.238 19 P CA -0.488 62.675 63.100 0.105 0.000 0.794 19 P CB 1.261 32.850 31.700 -0.185 0.000 0.955 20 L N 3.625 124.974 121.223 0.210 0.000 2.588 20 L HA 0.423 4.764 4.340 0.000 0.000 0.263 20 L C -1.864 174.964 176.870 -0.071 0.000 0.935 20 L CA -0.831 54.094 54.840 0.142 0.000 0.891 20 L CB 1.746 43.956 42.059 0.251 0.000 1.318 20 L HN 0.259 nan 8.230 nan 0.000 0.409 21 Y N 5.766 125.844 120.300 -0.370 0.000 2.328 21 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 21 Y C -0.789 174.811 175.900 -0.499 0.000 1.008 21 Y CA -0.625 57.034 58.100 -0.734 0.000 1.129 21 Y CB 1.080 39.025 38.460 -0.858 0.000 1.185 21 Y HN 0.507 nan 8.280 nan 0.000 0.476 22 I N 6.772 126.649 120.570 -1.155 0.000 2.354 22 I HA 0.156 4.326 4.170 0.000 0.000 0.286 22 I C -0.461 175.029 176.117 -1.046 0.000 1.007 22 I CA -0.696 60.094 61.300 -0.850 0.000 1.167 22 I CB 0.967 38.582 38.000 -0.641 0.000 1.320 22 I HN 0.600 nan 8.210 nan 0.000 0.458 23 D N 5.880 125.857 120.400 -0.704 0.000 2.348 23 D HA 0.015 4.655 4.640 0.000 0.000 0.253 23 D C 0.874 176.979 176.300 -0.325 0.000 1.161 23 D CA -0.024 53.679 54.000 -0.495 0.000 0.876 23 D CB 0.921 41.642 40.800 -0.131 0.000 1.160 23 D HN 0.259 nan 8.370 nan 0.000 0.459 24 F N 3.707 123.496 119.950 -0.268 0.000 2.120 24 F HA -0.226 4.301 4.527 0.000 0.000 0.300 24 F C 2.447 178.117 175.800 -0.216 0.000 1.095 24 F CA 1.202 59.008 58.000 -0.323 0.000 1.249 24 F CB -0.419 38.411 39.000 -0.283 0.000 0.995 24 F HN 0.493 nan 8.300 nan 0.000 0.480 25 R N -0.168 120.388 120.500 0.093 0.000 2.041 25 R HA 0.004 4.345 4.340 0.000 0.000 0.221 25 R C 1.832 178.160 176.300 0.047 0.000 1.196 25 R CA 0.644 56.797 56.100 0.088 0.000 0.969 25 R CB -1.324 29.033 30.300 0.094 0.000 0.858 25 R HN 0.183 nan 8.270 nan 0.000 0.444 26 Q N 1.334 121.149 119.800 0.026 0.000 2.197 26 Q HA -0.181 4.160 4.340 0.000 0.000 0.211 26 Q C 1.267 177.262 176.000 -0.007 0.000 0.993 26 Q CA 1.818 57.628 55.803 0.013 0.000 0.883 26 Q CB -0.261 28.481 28.738 0.007 0.000 0.916 26 Q HN 0.513 nan 8.270 nan 0.000 0.418 27 D N -1.118 119.254 120.400 -0.047 0.000 2.379 27 D HA 0.118 4.758 4.640 0.000 0.000 0.218 27 D C 1.847 178.112 176.300 -0.059 0.000 1.006 27 D CA 0.310 54.268 54.000 -0.069 0.000 0.893 27 D CB 0.510 41.227 40.800 -0.138 0.000 1.019 27 D HN 0.203 nan 8.370 nan 0.000 0.503 28 L N -0.591 120.577 121.223 -0.092 0.000 2.672 28 L HA 0.290 4.630 4.340 0.000 0.000 0.236 28 L C 1.078 178.078 176.870 0.217 0.000 1.092 28 L CA 0.303 55.091 54.840 -0.088 0.000 0.887 28 L CB 0.610 42.250 42.059 -0.698 0.000 1.168 28 L HN 0.019 nan 8.230 nan 0.000 0.502 29 G N 0.052 108.967 108.800 0.193 0.000 2.225 29 G HA2 -0.252 3.709 3.960 0.000 0.000 0.264 29 G HA3 -0.252 3.709 3.960 0.000 0.000 0.264 29 G C -0.585 174.607 174.900 0.486 0.000 1.060 29 G CA -0.288 44.981 45.100 0.281 0.000 0.833 29 G HN 0.278 nan 8.290 nan 0.000 0.498 30 W N 0.966 122.311 121.300 0.076 0.000 2.120 30 W HA 0.556 5.216 4.660 0.000 0.000 0.371 30 W C 0.994 177.471 176.519 -0.070 0.000 0.865 30 W CA -1.619 55.753 57.345 0.045 0.000 1.529 30 W CB 0.054 29.383 29.460 -0.218 0.000 1.623 30 W HN 0.241 nan 8.180 nan 0.000 0.325 31 K N 1.526 122.085 120.400 0.265 0.000 2.668 31 K HA -0.050 4.270 4.320 0.000 0.000 0.204 31 K C 1.195 177.911 176.600 0.194 0.000 1.016 31 K CA 0.312 56.702 56.287 0.173 0.000 1.131 31 K CB -0.128 32.465 32.500 0.155 0.000 0.891 31 K HN 0.521 nan 8.250 nan 0.000 0.499 32 W N -0.546 120.803 121.300 0.082 0.000 3.103 32 W HA 0.205 4.865 4.660 0.000 0.000 0.325 32 W C -0.558 176.005 176.519 0.074 0.000 1.170 32 W CA -0.289 57.076 57.345 0.034 0.000 1.712 32 W CB -0.169 29.240 29.460 -0.085 0.000 1.068 32 W HN -0.294 nan 8.180 nan 0.000 0.592 33 V N 1.775 121.362 119.914 -0.544 0.000 2.539 33 V HA 0.179 4.299 4.120 0.000 0.000 0.292 33 V C 1.269 177.382 176.094 0.031 0.000 1.045 33 V CA -0.322 61.693 62.300 -0.475 0.000 0.945 33 V CB 1.712 32.971 31.823 -0.940 0.000 0.993 33 V HN 0.170 nan 8.190 nan 0.000 0.464 34 H N 1.986 121.096 119.070 0.067 0.000 2.273 34 H HA 0.256 4.813 4.556 0.000 0.000 0.317 34 H C 0.152 175.554 175.328 0.124 0.000 1.062 34 H CA 0.430 56.568 56.048 0.150 0.000 1.419 34 H CB 0.776 30.702 29.762 0.274 0.000 1.442 34 H HN 0.580 nan 8.280 nan 0.000 0.542 35 E N 0.986 121.223 120.200 0.063 0.000 2.266 35 E HA 0.284 4.634 4.350 0.000 0.000 0.268 35 E C -2.393 174.269 176.600 0.104 0.000 0.879 35 E CA -2.220 54.178 56.400 -0.004 0.000 0.762 35 E CB 2.550 32.169 29.700 -0.136 0.000 1.199 35 E HN 0.352 nan 8.360 nan 0.000 0.422 36 P HA 0.209 nan 4.420 nan 0.000 0.289 36 P C 0.305 177.707 177.300 0.169 0.000 1.299 36 P CA -0.335 62.839 63.100 0.124 0.000 0.766 36 P CB 1.191 32.950 31.700 0.099 0.000 1.226 37 K N -1.202 119.246 120.400 0.080 0.000 2.393 37 K HA 0.327 4.647 4.320 0.000 0.000 0.193 37 K C 1.080 177.600 176.600 -0.133 0.000 1.026 37 K CA 0.308 56.642 56.287 0.079 0.000 1.064 37 K CB 0.030 32.576 32.500 0.076 0.000 0.833 37 K HN 0.749 nan 8.250 nan 0.000 0.521 38 G N 0.357 108.917 108.800 -0.400 0.000 2.340 38 G HA2 0.399 4.360 3.960 0.000 0.000 0.299 38 G HA3 0.399 4.360 3.960 0.000 0.000 0.299 38 G C -2.085 172.396 174.900 -0.698 0.000 1.291 38 G CA -0.690 43.818 45.100 -0.987 0.000 0.841 38 G HN 0.042 nan 8.290 nan 0.000 0.500 39 Y N -2.284 117.328 120.300 -1.145 0.000 2.662 39 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 39 Y C -2.058 173.562 175.900 -0.468 0.000 1.185 39 Y CA -2.431 55.361 58.100 -0.514 0.000 1.074 39 Y CB 0.696 38.957 38.460 -0.331 0.000 1.330 39 Y HN 0.582 nan 8.280 nan 0.000 0.458 40 Y N 2.502 122.716 120.300 -0.143 0.000 2.714 40 Y HA 0.669 5.219 4.550 0.000 0.000 0.333 40 Y C 0.540 176.276 175.900 -0.274 0.000 1.220 40 Y CA 0.023 58.025 58.100 -0.163 0.000 1.513 40 Y CB 0.135 38.623 38.460 0.047 0.000 1.435 40 Y HN 0.835 nan 8.280 nan 0.000 0.489 41 A N 3.355 125.793 122.820 -0.637 0.000 2.331 41 A HA 0.465 4.786 4.320 0.000 0.000 0.283 41 A C 0.054 177.586 177.584 -0.087 0.000 1.142 41 A CA -0.620 51.205 52.037 -0.354 0.000 0.812 41 A CB 0.427 19.059 19.000 -0.612 0.000 1.074 41 A HN 0.631 nan 8.150 nan 0.000 0.497 42 N N -0.138 118.599 118.700 0.062 0.000 2.776 42 N HA 0.774 5.514 4.740 0.000 0.000 0.319 42 N C -0.601 175.029 175.510 0.201 0.000 1.316 42 N CA 0.001 53.120 53.050 0.114 0.000 0.890 42 N CB 0.898 39.442 38.487 0.094 0.000 1.165 42 N HN 0.694 nan 8.380 nan 0.000 0.596 43 F N -1.896 118.085 119.950 0.053 0.000 2.869 43 F HA 0.730 5.257 4.527 0.000 0.000 0.325 43 F C -1.390 174.435 175.800 0.041 0.000 1.184 43 F CA -1.041 56.980 58.000 0.036 0.000 0.951 43 F CB 0.910 39.926 39.000 0.026 0.000 1.421 43 F HN 0.233 nan 8.300 nan 0.000 0.501 44 c N 1.060 119.888 118.600 0.380 0.000 2.563 44 c HA 0.882 5.453 4.570 0.000 0.000 0.314 44 c C -0.434 173.865 174.090 0.347 0.000 1.199 44 c CA -0.540 55.904 56.329 0.192 0.000 1.564 44 c CB 0.994 43.576 42.510 0.121 0.000 2.173 44 c HN 0.909 nan 8.230 nan 0.000 0.485 45 S N 0.935 116.764 115.700 0.216 0.000 2.550 45 S HA 0.852 5.323 4.470 0.000 0.000 0.270 45 S C -0.784 173.895 174.600 0.131 0.000 1.145 45 S CA 0.678 59.019 58.200 0.235 0.000 0.852 45 S CB 1.572 65.010 63.200 0.398 0.000 1.119 45 S HN 2.618 nan 8.310 nan 0.000 0.465 46 G N 2.947 111.813 108.800 0.110 0.000 2.742 46 G HA2 0.105 4.066 3.960 0.000 0.000 0.686 46 G HA3 0.105 4.066 3.960 0.000 0.000 0.686 46 G C -3.367 171.573 174.900 0.067 0.000 1.220 46 G CA -0.743 44.405 45.100 0.080 0.000 0.783 46 G HN 0.733 nan 8.290 nan 0.000 0.646 47 P HA 0.164 nan 4.420 nan 0.000 0.269 47 P C 0.440 177.771 177.300 0.052 0.000 1.185 47 P CA 0.018 63.148 63.100 0.051 0.000 0.769 47 P CB 0.451 32.178 31.700 0.045 0.000 0.809 48 c N 4.310 122.942 118.600 0.053 0.000 3.075 48 c HA 0.268 4.838 4.570 0.000 0.000 0.262 48 c C -1.837 172.292 174.090 0.066 0.000 1.371 48 c CA -1.258 55.105 56.329 0.056 0.000 1.594 48 c CB -0.540 42.007 42.510 0.062 0.000 1.849 48 c HN 0.545 nan 8.230 nan 0.000 0.475 49 P HA -0.037 nan 4.420 nan 0.000 0.270 49 P C -0.235 177.139 177.300 0.124 0.000 1.223 49 P CA -0.031 63.119 63.100 0.084 0.000 0.785 49 P CB 0.749 32.487 31.700 0.063 0.000 0.923 50 Y N 2.326 122.628 120.300 0.004 0.000 2.890 50 Y HA -0.091 4.459 4.550 0.000 0.000 0.341 50 Y C 1.246 177.147 175.900 0.003 0.000 1.269 50 Y CA -0.160 57.942 58.100 0.004 0.000 1.517 50 Y CB -0.064 38.396 38.460 -0.000 0.000 1.314 50 Y HN 0.269 nan 8.280 nan 0.000 0.622 51 L N 4.692 125.643 121.223 -0.453 0.000 3.548 51 L HA -0.287 4.054 4.340 0.000 0.000 0.443 51 L C -0.223 176.535 176.870 -0.187 0.000 1.286 51 L CA 0.756 55.319 54.840 -0.461 0.000 0.863 51 L CB -1.316 40.383 42.059 -0.602 0.000 1.734 51 L HN 0.716 nan 8.230 nan 0.000 0.873 52 R N 0.741 121.187 120.500 -0.090 0.000 2.721 52 R HA 0.348 4.688 4.340 0.000 0.000 0.272 52 R C 0.204 176.483 176.300 -0.034 0.000 1.721 52 R CA 0.426 56.494 56.100 -0.054 0.000 1.325 52 R CB 1.304 31.593 30.300 -0.017 0.000 1.271 52 R HN 0.244 nan 8.270 nan 0.000 0.556 53 S N 1.859 117.528 115.700 -0.052 0.000 3.430 53 S HA -0.220 4.250 4.470 0.000 0.000 0.442 53 S C -0.463 174.132 174.600 -0.008 0.000 0.845 53 S CA 0.487 58.665 58.200 -0.038 0.000 1.357 53 S CB -0.879 62.297 63.200 -0.040 0.000 0.925 53 S HN 0.701 nan 8.310 nan 0.000 0.642 54 A N 3.345 126.163 122.820 -0.003 0.000 2.302 54 A HA 0.467 4.787 4.320 0.000 0.000 0.295 54 A C 0.903 178.503 177.584 0.028 0.000 1.235 54 A CA 0.198 52.251 52.037 0.027 0.000 0.876 54 A CB 0.455 19.477 19.000 0.037 0.000 1.133 54 A HN 0.817 nan 8.150 nan 0.000 0.533 55 D N 2.341 122.764 120.400 0.038 0.000 2.123 55 D HA -0.094 4.546 4.640 0.000 0.000 0.196 55 D C 1.079 177.403 176.300 0.039 0.000 0.992 55 D CA 2.405 56.425 54.000 0.034 0.000 0.833 55 D CB 0.220 41.043 40.800 0.038 0.000 0.954 55 D HN 0.632 nan 8.370 nan 0.000 0.455 56 T N -5.333 109.258 114.554 0.061 0.000 2.716 56 T HA 0.383 4.733 4.350 0.000 0.000 0.286 56 T C 1.027 175.778 174.700 0.084 0.000 1.052 56 T CA -0.277 61.864 62.100 0.068 0.000 1.024 56 T CB 1.037 69.952 68.868 0.078 0.000 1.349 56 T HN -0.166 nan 8.240 nan 0.000 0.525 57 T N 0.039 114.643 114.554 0.083 0.000 2.821 57 T HA -0.129 4.221 4.350 0.000 0.000 0.267 57 T C 1.634 176.387 174.700 0.089 0.000 1.046 57 T CA 1.445 63.590 62.100 0.075 0.000 1.139 57 T CB -0.589 68.316 68.868 0.060 0.000 0.871 57 T HN 0.746 nan 8.240 nan 0.000 0.454 58 H N 1.766 120.851 119.070 0.024 0.000 2.293 58 H HA -0.044 4.512 4.556 0.001 0.000 0.300 58 H C 2.249 177.600 175.328 0.039 0.000 1.082 58 H CA 1.868 57.928 56.048 0.021 0.000 1.308 58 H CB -0.358 29.411 29.762 0.012 0.000 1.375 58 H HN 0.252 nan 8.280 nan 0.000 0.495 59 S N -0.090 115.746 115.700 0.228 0.000 2.402 59 S HA -0.156 4.314 4.470 0.000 0.000 0.233 59 S C 2.157 176.810 174.600 0.089 0.000 1.030 59 S CA 1.779 60.077 58.200 0.163 0.000 1.003 59 S CB -0.390 62.895 63.200 0.141 0.000 0.813 59 S HN 0.559 nan 8.310 nan 0.000 0.477 60 T N 1.916 116.521 114.554 0.085 0.000 2.732 60 T HA -0.018 4.332 4.350 0.000 0.000 0.261 60 T C 2.004 176.765 174.700 0.101 0.000 1.040 60 T CA 1.208 63.383 62.100 0.126 0.000 1.145 60 T CB -0.465 68.473 68.868 0.116 0.000 0.866 60 T HN 0.220 nan 8.240 nan 0.000 0.427 61 V N 1.857 121.771 119.914 0.001 0.000 2.295 61 V HA -0.081 4.040 4.120 0.000 0.000 0.246 61 V C 2.476 178.525 176.094 -0.075 0.000 1.049 61 V CA 1.129 63.393 62.300 -0.059 0.000 1.024 61 V CB -0.617 31.130 31.823 -0.128 0.000 0.648 61 V HN 0.371 nan 8.190 nan 0.000 0.447 62 L N 0.589 121.711 121.223 -0.168 0.000 2.362 62 L HA -0.035 4.305 4.340 0.000 0.000 0.219 62 L C 2.231 179.136 176.870 0.058 0.000 1.134 62 L CA 1.974 56.763 54.840 -0.085 0.000 0.807 62 L CB -1.469 40.484 42.059 -0.176 0.000 0.927 62 L HN 0.453 nan 8.230 nan 0.000 0.447 63 G N -0.785 108.054 108.800 0.064 0.000 2.437 63 G HA2 -0.181 3.780 3.960 0.000 0.000 0.212 63 G HA3 -0.181 3.780 3.960 0.000 0.000 0.212 63 G C 1.458 176.358 174.900 -0.001 0.000 1.174 63 G CA 0.289 45.456 45.100 0.113 0.000 0.811 63 G HN 0.316 nan 8.290 nan 0.000 0.537 64 L N -0.337 120.795 121.223 -0.152 0.000 2.191 64 L HA 0.065 4.405 4.340 0.000 0.000 0.212 64 L C 2.289 178.998 176.870 -0.269 0.000 1.103 64 L CA 1.396 55.874 54.840 -0.602 0.000 0.769 64 L CB -0.642 41.071 42.059 -0.577 0.000 0.908 64 L HN 0.343 nan 8.230 nan 0.000 0.438 65 Y N 0.147 120.324 120.300 -0.204 0.000 2.177 65 Y HA -0.111 4.440 4.550 0.000 0.000 0.291 65 Y C 2.540 178.378 175.900 -0.103 0.000 1.117 65 Y CA 1.826 59.842 58.100 -0.140 0.000 1.114 65 Y CB -0.672 37.719 38.460 -0.115 0.000 1.017 65 Y HN 0.343 nan 8.280 nan 0.000 0.505 66 N N -0.259 118.336 118.700 -0.174 0.000 2.430 66 N HA -0.171 4.570 4.740 0.000 0.000 0.186 66 N C 1.293 176.674 175.510 -0.215 0.000 1.032 66 N CA 1.708 54.616 53.050 -0.237 0.000 0.893 66 N CB -0.028 38.445 38.487 -0.025 0.000 0.957 66 N HN 0.480 nan 8.380 nan 0.000 0.442 67 T N 0.861 115.307 114.554 -0.180 0.000 2.737 67 T HA -0.041 4.309 4.350 0.000 0.000 0.265 67 T C 1.660 176.263 174.700 -0.162 0.000 1.038 67 T CA 0.649 62.670 62.100 -0.132 0.000 1.144 67 T CB 0.020 68.818 68.868 -0.117 0.000 0.866 67 T HN 0.102 nan 8.240 nan 0.000 0.434 68 L N 1.096 122.185 121.223 -0.224 0.000 2.554 68 L HA 0.231 4.572 4.340 0.000 0.000 0.226 68 L C 0.048 176.774 176.870 -0.240 0.000 1.137 68 L CA 1.015 55.735 54.840 -0.199 0.000 0.863 68 L CB -0.616 41.336 42.059 -0.179 0.000 0.985 68 L HN 0.175 nan 8.230 nan 0.000 0.451 69 N N -1.500 116.990 118.700 -0.350 0.000 2.673 69 N HA 0.144 4.884 4.740 0.000 0.000 0.265 69 N C -2.040 173.313 175.510 -0.261 0.000 1.709 69 N CA -0.656 52.192 53.050 -0.336 0.000 0.792 69 N CB 0.771 38.934 38.487 -0.539 0.000 1.286 69 N HN -0.098 nan 8.380 nan 0.000 0.506 70 P HA -0.238 nan 4.420 nan 0.000 0.219 70 P C 0.975 178.236 177.300 -0.064 0.000 1.146 70 P CA 1.329 64.372 63.100 -0.095 0.000 0.808 70 P CB 0.436 32.098 31.700 -0.063 0.000 0.779 71 E N 0.998 121.159 120.200 -0.065 0.000 2.160 71 E HA -0.185 4.165 4.350 0.000 0.000 0.195 71 E C 1.939 178.530 176.600 -0.016 0.000 0.991 71 E CA 1.610 57.989 56.400 -0.035 0.000 0.810 71 E CB -1.264 28.416 29.700 -0.033 0.000 0.742 71 E HN 0.207 nan 8.360 nan 0.000 0.466 72 A N 1.337 124.144 122.820 -0.022 0.000 2.067 72 A HA -0.051 4.270 4.320 0.000 0.000 0.219 72 A C 1.437 179.048 177.584 0.045 0.000 1.158 72 A CA 1.240 53.298 52.037 0.035 0.000 0.661 72 A CB -0.415 18.644 19.000 0.099 0.000 0.801 72 A HN 0.374 nan 8.150 nan 0.000 0.452 73 S N -3.004 112.710 115.700 0.023 0.000 3.791 73 S HA -0.099 4.371 4.470 0.000 0.000 0.393 73 S C 0.416 175.051 174.600 0.057 0.000 0.936 73 S CA 1.106 59.325 58.200 0.032 0.000 1.234 73 S CB -1.581 61.637 63.200 0.029 0.000 0.891 73 S HN 1.943 nan 8.310 nan 0.000 0.519 74 A N 1.052 123.917 122.820 0.075 0.000 2.609 74 A HA 0.611 4.932 4.320 0.000 0.000 0.286 74 A C 0.526 178.171 177.584 0.102 0.000 1.138 74 A CA 0.466 52.568 52.037 0.109 0.000 0.960 74 A CB 0.354 19.461 19.000 0.177 0.000 1.208 74 A HN 1.121 nan 8.150 nan 0.000 0.541 75 S N 3.415 119.157 115.700 0.070 0.000 2.563 75 S HA 0.277 4.748 4.470 0.000 0.000 0.294 75 S C -2.149 172.498 174.600 0.079 0.000 1.279 75 S CA -0.515 57.724 58.200 0.065 0.000 1.069 75 S CB -0.129 63.099 63.200 0.046 0.000 0.828 75 S HN 0.496 nan 8.310 nan 0.000 0.497 76 P HA 0.161 nan 4.420 nan 0.000 0.269 76 P C -0.253 177.094 177.300 0.079 0.000 1.217 76 P CA -0.421 62.737 63.100 0.097 0.000 0.783 76 P CB 0.421 32.184 31.700 0.105 0.000 0.898 77 C N 0.780 120.125 119.300 0.075 0.000 2.354 77 C HA 0.409 4.870 4.460 0.000 0.000 0.381 77 C C 0.681 175.709 174.990 0.064 0.000 1.240 77 C CA -0.281 58.776 59.018 0.066 0.000 2.089 77 C CB 1.582 29.358 27.740 0.061 0.000 2.234 77 C HN 0.667 nan 8.230 nan 0.000 0.544 78 c N 3.311 121.951 118.600 0.066 0.000 2.255 78 c HA 0.769 5.340 4.570 0.000 0.000 0.326 78 c C -0.336 173.797 174.090 0.073 0.000 1.258 78 c CA -0.156 56.214 56.329 0.067 0.000 1.676 78 c CB -1.535 41.021 42.510 0.078 0.000 2.314 78 c HN 0.739 nan 8.230 nan 0.000 0.509 79 V N 4.636 124.587 119.914 0.062 0.000 2.971 79 V HA 0.736 4.857 4.120 0.000 0.000 0.309 79 V C -2.721 173.404 176.094 0.052 0.000 1.130 79 V CA -2.125 60.213 62.300 0.063 0.000 0.964 79 V CB 1.710 33.565 31.823 0.054 0.000 1.029 79 V HN 0.695 nan 8.190 nan 0.000 0.427 80 P HA -0.020 nan 4.420 nan 0.000 0.264 80 P C -0.428 176.891 177.300 0.032 0.000 1.173 80 P CA 0.660 63.787 63.100 0.045 0.000 0.761 80 P CB 0.897 32.633 31.700 0.060 0.000 0.794 81 Q N 1.396 121.207 119.800 0.018 0.000 2.619 81 Q HA 0.078 4.418 4.340 0.000 0.000 0.230 81 Q C -0.301 175.707 176.000 0.013 0.000 0.871 81 Q CA 1.084 56.895 55.803 0.012 0.000 0.934 81 Q CB 0.688 29.426 28.738 -0.001 0.000 1.183 81 Q HN 0.490 nan 8.270 nan 0.000 0.631 82 D N 0.860 121.265 120.400 0.009 0.000 2.502 82 D HA 0.433 5.073 4.640 0.000 0.000 0.249 82 D C -1.020 175.295 176.300 0.024 0.000 1.092 82 D CA -0.311 53.697 54.000 0.013 0.000 0.839 82 D CB 1.729 42.530 40.800 0.003 0.000 1.264 82 D HN 0.035 nan 8.370 nan 0.000 0.511 83 L N 2.019 123.265 121.223 0.039 0.000 2.362 83 L HA 0.330 4.671 4.340 0.000 0.000 0.275 83 L C 0.574 177.483 176.870 0.064 0.000 0.998 83 L CA -0.573 54.302 54.840 0.058 0.000 0.820 83 L CB 2.061 44.163 42.059 0.073 0.000 1.270 83 L HN 0.139 nan 8.230 nan 0.000 0.415 84 E N 3.978 124.225 120.200 0.077 0.000 2.250 84 E HA 0.478 4.828 4.350 0.000 0.000 0.265 84 E C -2.368 174.294 176.600 0.103 0.000 1.033 84 E CA -1.709 54.739 56.400 0.081 0.000 0.888 84 E CB 1.585 31.332 29.700 0.080 0.000 1.151 84 E HN 0.309 nan 8.360 nan 0.000 0.412 85 P HA 0.267 nan 4.420 nan 0.000 0.281 85 P C -1.173 176.189 177.300 0.104 0.000 1.264 85 P CA -0.557 62.600 63.100 0.095 0.000 0.824 85 P CB 1.055 32.800 31.700 0.075 0.000 1.092 86 L N 0.855 122.131 121.223 0.088 0.000 2.372 86 L HA 0.421 4.761 4.340 0.000 0.000 0.274 86 L C -0.290 176.619 176.870 0.064 0.000 0.988 86 L CA -0.049 54.836 54.840 0.075 0.000 0.833 86 L CB 1.518 43.567 42.059 -0.016 0.000 1.236 86 L HN 0.268 nan 8.230 nan 0.000 0.410 87 T N 5.972 120.572 114.554 0.077 0.000 2.899 87 T HA 0.629 4.979 4.350 0.000 0.000 0.295 87 T C -0.022 174.732 174.700 0.090 0.000 1.033 87 T CA 0.160 62.308 62.100 0.080 0.000 1.084 87 T CB 0.656 69.565 68.868 0.069 0.000 0.979 87 T HN 0.617 nan 8.240 nan 0.000 0.532 88 I N -0.814 119.821 120.570 0.107 0.000 3.279 88 I HA 0.830 5.001 4.170 0.000 0.000 0.315 88 I C -1.911 174.281 176.117 0.124 0.000 1.187 88 I CA -1.583 59.788 61.300 0.118 0.000 0.953 88 I CB 2.045 40.100 38.000 0.092 0.000 1.279 88 I HN 0.438 nan 8.210 nan 0.000 0.465 89 L N 3.556 124.853 121.223 0.123 0.000 2.404 89 L HA 0.641 4.981 4.340 0.000 0.000 0.272 89 L C -1.510 175.486 176.870 0.209 0.000 0.980 89 L CA -0.237 54.655 54.840 0.086 0.000 0.836 89 L CB 1.559 43.651 42.059 0.056 0.000 1.238 89 L HN 0.680 nan 8.230 nan 0.000 0.408 90 Y N 2.549 122.878 120.300 0.049 0.000 2.524 90 Y HA 0.701 5.251 4.550 0.001 0.000 0.347 90 Y C -1.848 174.055 175.900 0.006 0.000 1.005 90 Y CA -1.419 56.767 58.100 0.143 0.000 1.025 90 Y CB 1.012 39.666 38.460 0.324 0.000 1.275 90 Y HN 0.460 nan 8.280 nan 0.000 0.460 91 Y N 1.802 122.224 120.300 0.203 0.000 2.342 91 Y HA 0.593 5.144 4.550 0.001 0.000 0.334 91 Y C -0.518 175.467 175.900 0.142 0.000 1.067 91 Y CA -1.024 57.115 58.100 0.064 0.000 1.128 91 Y CB 2.127 40.578 38.460 -0.016 0.000 1.200 91 Y HN 0.561 nan 8.280 nan 0.000 0.464 92 V N 4.589 124.625 119.914 0.203 0.000 2.311 92 V HA 0.465 4.585 4.120 0.000 0.000 0.275 92 V C 0.700 176.881 176.094 0.145 0.000 1.022 92 V CA 0.261 62.661 62.300 0.166 0.000 0.830 92 V CB 0.328 32.211 31.823 0.100 0.000 1.012 92 V HN 1.141 nan 8.190 nan 0.000 0.452 93 G N 5.974 114.850 108.800 0.126 0.000 2.677 93 G HA2 -0.332 3.629 3.960 0.000 0.000 0.321 93 G HA3 -0.332 3.629 3.960 0.000 0.000 0.321 93 G C 0.872 175.834 174.900 0.104 0.000 1.181 93 G CA 0.919 46.069 45.100 0.083 0.000 0.965 93 G HN 0.586 nan 8.290 nan 0.000 0.548 94 R N 0.760 121.327 120.500 0.113 0.000 2.476 94 R HA 0.275 4.615 4.340 0.000 0.000 0.276 94 R C 1.076 177.553 176.300 0.294 0.000 0.941 94 R CA 0.694 56.877 56.100 0.138 0.000 1.088 94 R CB 0.783 31.106 30.300 0.037 0.000 1.216 94 R HN 0.673 nan 8.270 nan 0.000 0.533 95 T N 1.618 116.294 114.554 0.203 0.000 2.884 95 T HA 0.298 4.649 4.350 0.000 0.000 0.298 95 T C -2.633 172.032 174.700 -0.058 0.000 0.998 95 T CA -1.743 60.415 62.100 0.097 0.000 1.124 95 T CB 1.476 70.351 68.868 0.012 0.000 0.931 95 T HN -0.157 nan 8.240 nan 0.000 0.531 96 P HA 0.430 nan 4.420 nan 0.000 0.290 96 P C -0.944 176.050 177.300 -0.510 0.000 1.276 96 P CA -0.635 62.004 63.100 -0.767 0.000 0.808 96 P CB 0.634 32.047 31.700 -0.479 0.000 0.966 97 K N 1.851 121.859 120.400 -0.654 0.000 2.507 97 K HA 0.470 4.790 4.320 0.000 0.000 0.252 97 K C -1.287 175.034 176.600 -0.464 0.000 0.943 97 K CA -0.852 55.084 56.287 -0.585 0.000 0.808 97 K CB 2.308 34.255 32.500 -0.921 0.000 1.142 97 K HN 0.118 nan 8.250 nan 0.000 0.426 98 V N 2.980 122.755 119.914 -0.232 0.000 2.313 98 V HA 0.285 4.405 4.120 0.000 0.000 0.278 98 V C -0.131 175.952 176.094 -0.018 0.000 1.017 98 V CA -0.555 61.689 62.300 -0.093 0.000 0.823 98 V CB 1.086 32.873 31.823 -0.059 0.000 1.010 98 V HN 0.746 nan 8.190 nan 0.000 0.443 99 E N 2.624 122.869 120.200 0.075 0.000 2.320 99 E HA 0.482 4.832 4.350 0.000 0.000 0.264 99 E C -0.941 175.733 176.600 0.123 0.000 0.923 99 E CA -0.794 55.679 56.400 0.121 0.000 0.796 99 E CB 2.211 32.048 29.700 0.228 0.000 1.262 99 E HN 0.667 nan 8.360 nan 0.000 0.428 100 Q N 3.506 123.366 119.800 0.099 0.000 2.425 100 Q HA 0.241 4.581 4.340 0.000 0.000 0.254 100 Q C -1.286 174.768 176.000 0.089 0.000 1.032 100 Q CA -0.833 55.022 55.803 0.087 0.000 0.798 100 Q CB 0.498 29.275 28.738 0.066 0.000 1.210 100 Q HN 0.340 nan 8.270 nan 0.000 0.491 101 L N 2.679 123.960 121.223 0.098 0.000 2.455 101 L HA 0.154 4.494 4.340 0.000 0.000 0.272 101 L C 0.237 177.158 176.870 0.084 0.000 1.174 101 L CA 0.797 55.694 54.840 0.096 0.000 0.869 101 L CB 1.086 43.208 42.059 0.105 0.000 1.130 101 L HN 0.572 nan 8.230 nan 0.000 0.474 102 S N 3.237 118.985 115.700 0.080 0.000 2.632 102 S HA 0.298 4.769 4.470 0.000 0.000 0.271 102 S C 0.230 174.884 174.600 0.090 0.000 1.260 102 S CA -0.769 57.476 58.200 0.076 0.000 1.010 102 S CB 0.561 63.797 63.200 0.060 0.000 0.965 102 S HN 0.688 nan 8.310 nan 0.000 0.534 103 N N 0.891 119.645 118.700 0.089 0.000 2.650 103 N HA -0.140 4.600 4.740 0.000 0.000 0.272 103 N C -0.204 175.387 175.510 0.136 0.000 1.058 103 N CA 0.437 53.547 53.050 0.100 0.000 0.765 103 N CB -0.470 38.068 38.487 0.085 0.000 0.902 103 N HN 0.530 nan 8.380 nan 0.000 0.551 104 M N -0.937 118.762 119.600 0.164 0.000 2.470 104 M HA 0.153 4.633 4.480 0.000 0.000 0.262 104 M C 0.266 176.772 176.300 0.342 0.000 1.211 104 M CA 0.577 56.028 55.300 0.252 0.000 1.125 104 M CB 0.799 33.512 32.600 0.188 0.000 1.480 104 M HN -0.051 nan 8.290 nan 0.000 0.541 105 V N 1.140 121.199 119.914 0.242 0.000 2.656 105 V HA 0.433 4.553 4.120 0.000 0.000 0.307 105 V C -0.270 175.898 176.094 0.122 0.000 1.051 105 V CA -1.028 61.393 62.300 0.201 0.000 0.893 105 V CB 2.722 34.675 31.823 0.218 0.000 0.999 105 V HN -0.108 nan 8.190 nan 0.000 0.426 106 V N 4.027 123.996 119.914 0.092 0.000 2.546 106 V HA 0.416 4.536 4.120 0.000 0.000 0.284 106 V C 0.616 176.709 176.094 -0.002 0.000 1.050 106 V CA -0.235 62.093 62.300 0.046 0.000 0.981 106 V CB 1.353 33.199 31.823 0.038 0.000 0.990 106 V HN 0.903 nan 8.190 nan 0.000 0.474 107 K N 1.987 122.373 120.400 -0.024 0.000 2.403 107 K HA 0.239 4.559 4.320 0.000 0.000 0.199 107 K C 0.615 177.151 176.600 -0.107 0.000 1.199 107 K CA 0.570 56.815 56.287 -0.070 0.000 0.924 107 K CB 0.686 33.169 32.500 -0.027 0.000 1.137 107 K HN 0.860 nan 8.250 nan 0.000 0.510 108 S N -1.547 114.115 115.700 -0.065 0.000 2.599 108 S HA 0.649 5.119 4.470 0.000 0.000 0.287 108 S C -0.865 173.710 174.600 -0.043 0.000 1.105 108 S CA -1.007 57.154 58.200 -0.065 0.000 0.899 108 S CB 1.870 65.042 63.200 -0.046 0.000 1.100 108 S HN 0.085 nan 8.310 nan 0.000 0.482 109 c N 1.379 119.955 118.600 -0.040 0.000 2.802 109 c HA 0.897 5.467 4.570 0.000 0.000 0.307 109 c C -0.973 173.111 174.090 -0.010 0.000 1.222 109 c CA -0.511 55.809 56.329 -0.015 0.000 1.580 109 c CB 1.459 43.964 42.510 -0.008 0.000 2.119 109 c HN 1.168 nan 8.230 nan 0.000 0.479 110 K N 1.787 122.191 120.400 0.007 0.000 2.433 110 K HA 0.768 5.088 4.320 0.000 0.000 0.252 110 K C -1.562 175.053 176.600 0.026 0.000 1.015 110 K CA -0.536 55.757 56.287 0.009 0.000 0.860 110 K CB 0.999 33.505 32.500 0.010 0.000 1.359 110 K HN 0.525 nan 8.250 nan 0.000 0.452 111 c N 1.435 120.053 118.600 0.030 0.000 2.239 111 c HA 0.557 5.127 4.570 0.000 0.000 0.325 111 c C 0.134 174.260 174.090 0.059 0.000 1.231 111 c CA -0.146 56.211 56.329 0.047 0.000 1.652 111 c CB 0.168 42.708 42.510 0.050 0.000 2.284 111 c HN 0.758 nan 8.230 nan 0.000 0.499 112 S N 0.000 115.739 115.700 0.064 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.244 58.200 0.074 0.000 1.107 112 S CB 0.000 63.230 63.200 0.050 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517