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 2b8m_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIEKVYEFK RDAKTKVVEK LVNTEHVQIN HIVLPRGEQX PKHYSNSYVH DATA SEQUENCE LIIIKGEXTL TLEDQEPHNY KEGNIVYVPF NVKXLIQNIN SDILEFFVVK DATA SEQUENCE APHPKKLNA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.895 174.900 -0.008 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 E N 4.649 124.858 120.200 0.014 0.000 2.345 3 E HA 0.379 4.731 4.350 0.003 0.000 0.259 3 E C -0.824 175.785 176.600 0.015 0.000 1.117 3 E CA -0.230 56.185 56.400 0.025 0.000 0.913 3 E CB 1.727 31.443 29.700 0.027 0.000 1.057 3 E HN 0.105 nan 8.360 nan 0.000 0.432 4 K N 0.838 121.258 120.400 0.034 0.000 2.259 4 K HA 0.475 4.796 4.320 0.003 0.000 0.252 4 K C -1.058 175.533 176.600 -0.015 0.000 0.936 4 K CA -0.971 55.302 56.287 -0.023 0.000 0.810 4 K CB 2.309 34.799 32.500 -0.017 0.000 1.143 4 K HN 0.346 nan 8.250 nan 0.000 0.427 5 V N 3.263 123.091 119.914 -0.143 0.000 2.628 5 V HA 0.461 4.583 4.120 0.003 0.000 0.306 5 V C -1.192 174.750 176.094 -0.253 0.000 1.045 5 V CA -0.860 61.403 62.300 -0.061 0.000 0.905 5 V CB 1.085 32.886 31.823 -0.038 0.000 0.997 5 V HN 0.610 nan 8.190 nan 0.000 0.436 6 Y N 1.234 121.557 120.300 0.040 0.000 2.536 6 Y HA 0.652 5.204 4.550 0.003 0.000 0.347 6 Y C 0.096 176.026 175.900 0.050 0.000 1.000 6 Y CA -1.035 57.100 58.100 0.057 0.000 1.051 6 Y CB 1.917 40.432 38.460 0.093 0.000 1.259 6 Y HN 0.584 nan 8.280 nan 0.000 0.468 7 E N 2.254 122.569 120.200 0.191 0.000 2.222 7 E HA 0.490 4.841 4.350 0.003 0.000 0.267 7 E C -1.572 175.106 176.600 0.130 0.000 0.884 7 E CA -0.904 55.535 56.400 0.065 0.000 0.764 7 E CB 2.013 31.698 29.700 -0.025 0.000 1.169 7 E HN 0.423 nan 8.360 nan 0.000 0.413 8 F N -0.249 119.711 119.950 0.016 0.000 2.492 8 F HA 0.544 5.072 4.527 0.002 0.000 0.327 8 F C -0.122 175.624 175.800 -0.089 0.000 1.079 8 F CA -1.441 56.513 58.000 -0.078 0.000 0.967 8 F CB 0.895 39.721 39.000 -0.289 0.000 1.169 8 F HN 0.133 nan 8.300 nan 0.000 0.472 9 K N 3.492 123.994 120.400 0.169 0.000 2.379 9 K HA 0.238 4.560 4.320 0.003 0.000 0.284 9 K C -0.359 176.346 176.600 0.174 0.000 1.044 9 K CA -0.236 56.127 56.287 0.126 0.000 0.974 9 K CB 0.491 33.097 32.500 0.176 0.000 0.962 9 K HN 0.825 nan 8.250 nan 0.000 0.474 10 R N 3.002 123.525 120.500 0.038 0.000 2.457 10 R HA 0.075 4.416 4.340 0.003 0.000 0.284 10 R C -0.444 175.911 176.300 0.092 0.000 1.024 10 R CA -0.532 55.614 56.100 0.078 0.000 1.025 10 R CB 0.732 31.022 30.300 -0.017 0.000 1.063 10 R HN 0.816 nan 8.270 nan 0.000 0.493 11 D N -0.238 120.230 120.400 0.114 0.000 2.811 11 D HA -0.192 4.450 4.640 0.003 0.000 0.231 11 D C -0.455 175.888 176.300 0.072 0.000 1.157 11 D CA 1.239 55.289 54.000 0.083 0.000 0.716 11 D CB -1.110 39.723 40.800 0.055 0.000 1.077 11 D HN 0.700 nan 8.370 nan 0.000 0.428 12 A N 0.322 123.196 122.820 0.091 0.000 2.498 12 A HA 0.198 4.520 4.320 0.003 0.000 0.239 12 A C 1.333 178.940 177.584 0.039 0.000 1.068 12 A CA 0.324 52.399 52.037 0.063 0.000 0.766 12 A CB 0.618 19.660 19.000 0.069 0.000 1.003 12 A HN 0.031 nan 8.150 nan 0.000 0.497 13 K N 0.905 121.321 120.400 0.026 0.000 2.413 13 K HA 0.130 4.452 4.320 0.003 0.000 0.204 13 K C 0.452 177.057 176.600 0.010 0.000 1.041 13 K CA 0.723 57.021 56.287 0.018 0.000 1.082 13 K CB 0.163 32.675 32.500 0.019 0.000 0.871 13 K HN 0.897 nan 8.250 nan 0.000 0.535 14 T N -2.270 112.287 114.554 0.006 0.000 2.927 14 T HA 0.386 4.738 4.350 0.003 0.000 0.286 14 T C -0.132 174.558 174.700 -0.016 0.000 1.040 14 T CA -0.872 61.227 62.100 -0.002 0.000 1.010 14 T CB 2.139 71.008 68.868 0.002 0.000 1.177 14 T HN -0.097 nan 8.240 nan 0.000 0.546 15 K N 0.909 121.298 120.400 -0.019 0.000 2.436 15 K HA 0.411 4.733 4.320 0.003 0.000 0.282 15 K C -1.292 175.280 176.600 -0.047 0.000 1.044 15 K CA -0.310 55.955 56.287 -0.036 0.000 1.028 15 K CB -0.094 32.391 32.500 -0.024 0.000 0.919 15 K HN 0.463 nan 8.250 nan 0.000 0.474 16 V N 5.238 125.099 119.914 -0.089 0.000 2.577 16 V HA 0.265 4.387 4.120 0.003 0.000 0.303 16 V C -0.909 175.090 176.094 -0.159 0.000 1.042 16 V CA -0.918 61.325 62.300 -0.096 0.000 0.872 16 V CB 1.986 33.749 31.823 -0.100 0.000 0.998 16 V HN 0.510 nan 8.190 nan 0.000 0.423 17 V N 4.598 124.450 119.914 -0.104 0.000 2.327 17 V HA 0.394 4.515 4.120 0.003 0.000 0.272 17 V C -0.142 175.919 176.094 -0.055 0.000 1.019 17 V CA -0.550 61.680 62.300 -0.116 0.000 0.814 17 V CB 1.226 32.999 31.823 -0.084 0.000 1.040 17 V HN 0.909 nan 8.190 nan 0.000 0.440 18 E N 3.985 124.159 120.200 -0.045 0.000 2.055 18 E HA 0.323 4.675 4.350 0.003 0.000 0.274 18 E C -0.477 176.152 176.600 0.048 0.000 0.949 18 E CA -0.459 55.969 56.400 0.047 0.000 0.775 18 E CB 1.358 31.151 29.700 0.155 0.000 1.097 18 E HN 0.483 nan 8.360 nan 0.000 0.404 19 K N 3.972 124.400 120.400 0.047 0.000 2.184 19 K HA 0.191 4.513 4.320 0.003 0.000 0.259 19 K C 0.574 177.223 176.600 0.081 0.000 1.119 19 K CA -0.063 56.252 56.287 0.047 0.000 0.991 19 K CB 0.558 33.078 32.500 0.034 0.000 1.522 19 K HN 0.408 nan 8.250 nan 0.000 0.405 20 L N 0.983 122.255 121.223 0.081 0.000 2.185 20 L HA 0.069 4.411 4.340 0.003 0.000 0.198 20 L C 0.549 177.440 176.870 0.035 0.000 1.079 20 L CA 0.478 55.388 54.840 0.117 0.000 0.780 20 L CB 0.309 42.438 42.059 0.116 0.000 0.955 20 L HN 0.163 nan 8.230 nan 0.000 0.462 21 V N 0.705 120.522 119.914 -0.161 0.000 2.394 21 V HA 0.300 4.422 4.120 0.003 0.000 0.282 21 V C -0.767 175.317 176.094 -0.016 0.000 1.031 21 V CA -0.425 61.720 62.300 -0.259 0.000 0.881 21 V CB 1.328 32.888 31.823 -0.438 0.000 0.982 21 V HN 0.306 nan 8.190 nan 0.000 0.451 22 N N 2.839 121.583 118.700 0.073 0.000 2.751 22 N HA 0.285 5.027 4.740 0.003 0.000 0.238 22 N C -0.409 175.179 175.510 0.130 0.000 1.351 22 N CA -0.132 53.001 53.050 0.137 0.000 0.751 22 N CB 1.326 39.901 38.487 0.146 0.000 1.342 22 N HN 0.849 nan 8.380 nan 0.000 0.540 23 T N -1.498 113.129 114.554 0.121 0.000 2.919 23 T HA 0.413 4.765 4.350 0.003 0.000 0.282 23 T C 0.936 175.595 174.700 -0.069 0.000 1.020 23 T CA -0.379 61.742 62.100 0.035 0.000 0.994 23 T CB 1.061 69.971 68.868 0.071 0.000 1.180 23 T HN 0.017 nan 8.240 nan 0.000 0.566 24 E N 0.109 120.156 120.200 -0.254 0.000 2.401 24 E HA -0.104 4.248 4.350 0.003 0.000 0.199 24 E C 1.319 177.659 176.600 -0.433 0.000 1.023 24 E CA 1.144 57.279 56.400 -0.441 0.000 0.859 24 E CB -0.161 29.177 29.700 -0.604 0.000 0.780 24 E HN 0.641 nan 8.360 nan 0.000 0.523 25 H N -2.000 117.113 119.070 0.071 0.000 3.017 25 H HA 0.318 4.876 4.556 0.003 0.000 0.255 25 H C 0.367 175.751 175.328 0.094 0.000 0.990 25 H CA 0.088 56.180 56.048 0.074 0.000 1.205 25 H CB 1.484 31.272 29.762 0.043 0.000 1.460 25 H HN -0.126 nan 8.280 nan 0.000 0.478 26 V N 1.084 121.118 119.914 0.200 0.000 3.167 26 V HA 0.262 4.384 4.120 0.003 0.000 0.293 26 V C -1.737 174.430 176.094 0.122 0.000 1.379 26 V CA -0.677 61.710 62.300 0.145 0.000 1.019 26 V CB 3.104 34.992 31.823 0.108 0.000 1.115 26 V HN 0.173 nan 8.190 nan 0.000 0.442 27 Q N 4.388 124.234 119.800 0.078 0.000 2.353 27 Q HA 0.729 5.071 4.340 0.003 0.000 0.268 27 Q C -1.418 174.605 176.000 0.037 0.000 1.045 27 Q CA -0.527 55.305 55.803 0.048 0.000 0.811 27 Q CB 2.947 31.692 28.738 0.013 0.000 1.305 27 Q HN 0.654 nan 8.270 nan 0.000 0.447 28 I N 2.373 122.947 120.570 0.007 0.000 2.468 28 I HA 0.403 4.575 4.170 0.003 0.000 0.285 28 I C -0.958 175.187 176.117 0.046 0.000 1.039 28 I CA -0.905 60.410 61.300 0.025 0.000 1.074 28 I CB 1.583 39.562 38.000 -0.035 0.000 1.228 28 I HN 0.498 nan 8.210 nan 0.000 0.436 29 N N 3.935 122.687 118.700 0.086 0.000 2.362 29 N HA 0.408 5.150 4.740 0.003 0.000 0.299 29 N C -1.136 174.404 175.510 0.050 0.000 1.170 29 N CA -0.594 52.489 53.050 0.055 0.000 0.825 29 N CB 1.971 40.458 38.487 -0.001 0.000 1.299 29 N HN 0.589 nan 8.380 nan 0.000 0.502 30 H N 1.144 120.105 119.070 -0.181 0.000 2.547 30 H HA 0.500 5.058 4.556 0.003 0.000 0.342 30 H C -1.123 173.905 175.328 -0.499 0.000 1.048 30 H CA -0.448 55.304 56.048 -0.493 0.000 1.204 30 H CB 0.887 30.409 29.762 -0.400 0.000 1.493 30 H HN 0.439 nan 8.280 nan 0.000 0.511 31 I N 5.605 125.443 120.570 -1.220 0.000 2.498 31 I HA 0.239 4.410 4.170 0.003 0.000 0.290 31 I C -0.699 174.808 176.117 -1.016 0.000 1.032 31 I CA -1.037 59.621 61.300 -1.069 0.000 1.073 31 I CB 2.260 39.545 38.000 -1.192 0.000 1.251 31 I HN 0.258 nan 8.210 nan 0.000 0.426 32 V N 7.085 126.638 119.914 -0.602 0.000 2.487 32 V HA 0.480 4.602 4.120 0.003 0.000 0.298 32 V C -0.319 175.683 176.094 -0.153 0.000 1.028 32 V CA -0.503 61.604 62.300 -0.322 0.000 0.860 32 V CB 1.966 33.657 31.823 -0.221 0.000 0.991 32 V HN 0.466 nan 8.190 nan 0.000 0.427 33 L N 6.930 128.126 121.223 -0.045 0.000 2.342 33 L HA 0.486 4.828 4.340 0.003 0.000 0.276 33 L C -2.566 174.314 176.870 0.016 0.000 0.997 33 L CA -1.742 53.104 54.840 0.010 0.000 0.838 33 L CB 2.340 44.446 42.059 0.079 0.000 1.224 33 L HN 0.403 nan 8.230 nan 0.000 0.416 34 P HA 0.021 nan 4.420 nan 0.000 0.271 34 P C -0.365 176.943 177.300 0.014 0.000 1.233 34 P CA -0.441 62.665 63.100 0.010 0.000 0.789 34 P CB 0.487 32.190 31.700 0.005 0.000 0.951 35 R N 1.289 121.797 120.500 0.013 0.000 2.537 35 R HA 0.161 4.503 4.340 0.003 0.000 0.281 35 R C 1.133 177.438 176.300 0.008 0.000 0.988 35 R CA 1.539 57.646 56.100 0.011 0.000 1.077 35 R CB -1.020 29.285 30.300 0.009 0.000 0.932 35 R HN 0.860 nan 8.270 nan 0.000 0.409 36 G N 2.559 111.362 108.800 0.006 0.000 2.175 36 G HA2 -0.205 3.757 3.960 0.003 0.000 0.244 36 G HA3 -0.205 3.757 3.960 0.003 0.000 0.244 36 G C -0.206 174.697 174.900 0.005 0.000 0.982 36 G CA 0.113 45.215 45.100 0.003 0.000 0.641 36 G HN 0.598 nan 8.290 nan 0.000 0.527 37 E N 0.473 120.679 120.200 0.010 0.000 2.232 37 E HA 0.629 4.981 4.350 0.003 0.000 0.265 37 E C 0.592 177.203 176.600 0.019 0.000 1.001 37 E CA -0.119 56.288 56.400 0.012 0.000 0.870 37 E CB 1.374 31.081 29.700 0.011 0.000 1.175 37 E HN 0.786 nan 8.360 nan 0.000 0.407 41 K N 3.050 123.512 120.400 0.102 0.000 2.368 41 K HA 0.449 4.770 4.320 0.003 0.000 0.282 41 K C -0.354 176.335 176.600 0.147 0.000 1.035 41 K CA -0.172 56.155 56.287 0.067 0.000 0.973 41 K CB 0.287 32.779 32.500 -0.015 0.000 0.957 41 K HN 0.731 nan 8.250 nan 0.000 0.474 42 H N 1.383 120.404 119.070 -0.082 0.000 2.950 42 H HA 0.136 4.693 4.556 0.003 0.000 0.307 42 H C -1.770 173.486 175.328 -0.120 0.000 1.403 42 H CA -0.851 55.185 56.048 -0.020 0.000 1.145 42 H CB -0.023 29.749 29.762 0.017 0.000 1.844 42 H HN 0.410 nan 8.280 nan 0.000 0.515 43 Y N 1.495 121.737 120.300 -0.097 0.000 2.313 43 Y HA 0.280 4.832 4.550 0.003 0.000 0.332 43 Y C 0.959 176.791 175.900 -0.113 0.000 1.071 43 Y CA 0.002 57.987 58.100 -0.192 0.000 1.169 43 Y CB 1.423 39.789 38.460 -0.156 0.000 1.192 43 Y HN 0.667 nan 8.280 nan 0.000 0.487 44 S N 1.490 117.131 115.700 -0.098 0.000 2.552 44 S HA -0.047 4.425 4.470 0.003 0.000 0.289 44 S C 0.576 175.236 174.600 0.101 0.000 1.304 44 S CA -0.477 57.728 58.200 0.009 0.000 1.063 44 S CB 0.345 63.495 63.200 -0.083 0.000 0.848 44 S HN 0.776 nan 8.310 nan 0.000 0.499 45 N N 0.810 119.628 118.700 0.197 0.000 2.230 45 N HA 0.206 4.948 4.740 0.003 0.000 0.202 45 N C -0.108 175.577 175.510 0.292 0.000 1.119 45 N CA -0.237 52.979 53.050 0.276 0.000 0.851 45 N CB 0.412 38.999 38.487 0.166 0.000 0.990 45 N HN 0.520 nan 8.380 nan 0.000 0.497 46 S N -1.312 114.527 115.700 0.232 0.000 2.757 46 S HA 0.441 4.913 4.470 0.003 0.000 0.285 46 S C -1.866 172.744 174.600 0.016 0.000 1.196 46 S CA -0.754 57.478 58.200 0.053 0.000 0.856 46 S CB -0.029 63.187 63.200 0.027 0.000 1.212 46 S HN 0.047 nan 8.310 nan 0.000 0.516 47 Y N 1.172 121.563 120.300 0.152 0.000 2.402 47 Y HA 0.490 5.042 4.550 0.003 0.000 0.333 47 Y C 0.198 176.189 175.900 0.152 0.000 1.076 47 Y CA -0.113 58.103 58.100 0.193 0.000 1.299 47 Y CB 0.655 39.273 38.460 0.264 0.000 1.197 47 Y HN 0.262 nan 8.280 nan 0.000 0.517 48 V N 3.994 123.991 119.914 0.138 0.000 2.555 48 V HA 0.379 4.501 4.120 0.003 0.000 0.302 48 V C -0.884 175.158 176.094 -0.087 0.000 1.038 48 V CA -1.025 61.313 62.300 0.063 0.000 0.887 48 V CB 1.526 33.343 31.823 -0.011 0.000 0.991 48 V HN 0.693 nan 8.190 nan 0.000 0.434 49 H N 3.834 123.014 119.070 0.183 0.000 2.589 49 H HA 0.649 5.207 4.556 0.003 0.000 0.351 49 H C -0.857 174.551 175.328 0.133 0.000 1.074 49 H CA -0.479 55.663 56.048 0.157 0.000 1.203 49 H CB 1.650 31.501 29.762 0.148 0.000 1.558 49 H HN 0.480 nan 8.280 nan 0.000 0.522 50 L N 4.799 126.132 121.223 0.185 0.000 2.276 50 L HA 0.427 4.769 4.340 0.003 0.000 0.286 50 L C -0.450 176.524 176.870 0.174 0.000 1.024 50 L CA -0.381 54.557 54.840 0.164 0.000 0.826 50 L CB 0.886 42.926 42.059 -0.032 0.000 1.211 50 L HN 0.526 nan 8.230 nan 0.000 0.422 51 I N 5.033 125.765 120.570 0.271 0.000 2.306 51 I HA 0.307 4.479 4.170 0.003 0.000 0.288 51 I C -0.023 176.265 176.117 0.285 0.000 1.036 51 I CA -0.238 61.209 61.300 0.244 0.000 1.221 51 I CB 1.009 39.158 38.000 0.248 0.000 1.385 51 I HN 0.458 nan 8.210 nan 0.000 0.472 52 I N 7.281 127.966 120.570 0.191 0.000 2.312 52 I HA 0.191 4.363 4.170 0.003 0.000 0.291 52 I C 1.210 177.432 176.117 0.174 0.000 1.031 52 I CA -0.086 61.327 61.300 0.187 0.000 1.293 52 I CB 1.024 39.089 38.000 0.108 0.000 1.403 52 I HN 0.664 nan 8.210 nan 0.000 0.484 53 I N 2.537 123.219 120.570 0.187 0.000 4.181 53 I HA 0.381 4.553 4.170 0.003 0.000 0.331 53 I C 0.412 176.607 176.117 0.129 0.000 1.312 53 I CA 0.000 61.398 61.300 0.164 0.000 1.146 53 I CB 0.277 38.405 38.000 0.214 0.000 1.074 53 I HN 0.452 nan 8.210 nan 0.000 0.402 54 K N 1.197 121.667 120.400 0.117 0.000 2.542 54 K HA 0.562 4.884 4.320 0.003 0.000 0.259 54 K C -0.032 176.620 176.600 0.087 0.000 0.932 54 K CA 0.044 56.387 56.287 0.094 0.000 0.820 54 K CB 1.842 34.394 32.500 0.087 0.000 1.345 54 K HN 0.311 nan 8.250 nan 0.000 0.432 55 G N 2.106 110.947 108.800 0.069 0.000 2.593 55 G HA2 -0.257 3.705 3.960 0.003 0.000 0.237 55 G HA3 -0.257 3.705 3.960 0.003 0.000 0.237 55 G C -0.772 174.160 174.900 0.053 0.000 1.312 55 G CA 0.329 45.463 45.100 0.056 0.000 0.896 55 G HN 0.795 nan 8.290 nan 0.000 0.574 59 L N 3.679 124.885 121.223 -0.028 0.000 2.319 59 L HA 0.758 5.100 4.340 0.003 0.000 0.281 59 L C -0.451 176.364 176.870 -0.092 0.000 1.005 59 L CA 0.192 55.012 54.840 -0.033 0.000 0.828 59 L CB 1.466 43.572 42.059 0.080 0.000 1.227 59 L HN 0.655 nan 8.230 nan 0.000 0.415 60 T N 6.486 120.960 114.554 -0.134 0.000 2.770 60 T HA 0.581 4.933 4.350 0.003 0.000 0.283 60 T C -0.330 174.252 174.700 -0.196 0.000 0.988 60 T CA -0.295 61.695 62.100 -0.184 0.000 0.957 60 T CB 0.681 69.454 68.868 -0.158 0.000 0.930 60 T HN 0.396 nan 8.240 nan 0.000 0.443 61 L N 3.561 124.656 121.223 -0.213 0.000 2.341 61 L HA 0.456 4.797 4.340 0.003 0.000 0.278 61 L C 0.781 177.533 176.870 -0.197 0.000 1.005 61 L CA -0.953 53.761 54.840 -0.210 0.000 0.818 61 L CB 1.217 43.172 42.059 -0.173 0.000 1.259 61 L HN 0.643 nan 8.230 nan 0.000 0.418 62 E N 1.090 121.158 120.200 -0.219 0.000 3.425 62 E HA -0.336 4.015 4.350 0.003 0.000 0.407 62 E C 0.493 177.011 176.600 -0.137 0.000 1.572 62 E CA 1.964 58.259 56.400 -0.175 0.000 1.556 62 E CB -0.516 29.107 29.700 -0.129 0.000 1.586 62 E HN 0.717 nan 8.360 nan 0.000 0.451 63 D N 1.580 121.920 120.400 -0.101 0.000 2.340 63 D HA 0.074 4.716 4.640 0.003 0.000 0.217 63 D C 0.322 176.570 176.300 -0.088 0.000 1.081 63 D CA 0.210 54.161 54.000 -0.081 0.000 0.842 63 D CB 0.220 40.988 40.800 -0.052 0.000 0.934 63 D HN 0.136 nan 8.370 nan 0.000 0.511 64 Q N 0.956 120.683 119.800 -0.122 0.000 2.394 64 Q HA 0.176 4.518 4.340 0.003 0.000 0.248 64 Q C 0.355 176.236 176.000 -0.198 0.000 0.992 64 Q CA -0.256 55.454 55.803 -0.155 0.000 0.888 64 Q CB 0.655 29.243 28.738 -0.250 0.000 1.257 64 Q HN 0.264 nan 8.270 nan 0.000 0.462 65 E N 2.364 122.461 120.200 -0.172 0.000 2.418 65 E HA 0.065 4.416 4.350 0.003 0.000 0.261 65 E C -2.165 174.233 176.600 -0.337 0.000 1.070 65 E CA -1.615 54.687 56.400 -0.163 0.000 0.931 65 E CB -0.356 29.321 29.700 -0.037 0.000 0.954 65 E HN 0.342 nan 8.360 nan 0.000 0.439 66 P HA 0.064 nan 4.420 nan 0.000 0.268 66 P C -0.729 176.489 177.300 -0.138 0.000 1.204 66 P CA 0.534 63.513 63.100 -0.201 0.000 0.768 66 P CB 0.263 31.898 31.700 -0.109 0.000 0.842 67 H N 1.276 120.272 119.070 -0.124 0.000 2.469 67 H HA 0.350 4.908 4.556 0.003 0.000 0.342 67 H C 0.250 175.329 175.328 -0.415 0.000 1.115 67 H CA -0.949 54.942 56.048 -0.261 0.000 1.204 67 H CB 1.279 30.914 29.762 -0.212 0.000 1.492 67 H HN 0.339 nan 8.280 nan 0.000 0.499 68 N N 2.464 120.923 118.700 -0.402 0.000 2.421 68 N HA 0.175 4.917 4.740 0.003 0.000 0.285 68 N C -1.300 173.815 175.510 -0.659 0.000 1.027 68 N CA -0.264 52.558 53.050 -0.380 0.000 0.918 68 N CB 1.322 39.691 38.487 -0.196 0.000 1.152 68 N HN 0.467 nan 8.380 nan 0.000 0.485 69 Y N 0.397 120.687 120.300 -0.016 0.000 2.442 69 Y HA 0.382 4.934 4.550 0.002 0.000 0.344 69 Y C 0.451 176.341 175.900 -0.017 0.000 0.976 69 Y CA -0.721 57.368 58.100 -0.017 0.000 1.040 69 Y CB 1.790 40.234 38.460 -0.027 0.000 1.228 69 Y HN 0.172 nan 8.280 nan 0.000 0.451 70 K N 0.781 121.271 120.400 0.150 0.000 2.245 70 K HA 0.276 4.598 4.320 0.003 0.000 0.234 70 K C -0.407 176.253 176.600 0.100 0.000 1.021 70 K CA -1.245 55.097 56.287 0.092 0.000 0.898 70 K CB 1.257 33.794 32.500 0.062 0.000 1.163 70 K HN 0.707 nan 8.250 nan 0.000 0.459 71 E N 0.172 120.423 120.200 0.085 0.000 2.653 71 E HA -0.168 4.184 4.350 0.003 0.000 0.264 71 E C 0.390 177.040 176.600 0.082 0.000 0.949 71 E CA 1.317 57.770 56.400 0.088 0.000 0.953 71 E CB -0.023 29.725 29.700 0.080 0.000 0.925 71 E HN 0.746 nan 8.360 nan 0.000 0.475 72 G N 3.439 112.290 108.800 0.084 0.000 2.176 72 G HA2 -0.271 3.691 3.960 0.003 0.000 0.232 72 G HA3 -0.271 3.691 3.960 0.003 0.000 0.232 72 G C -0.212 174.728 174.900 0.067 0.000 0.986 72 G CA 0.195 45.337 45.100 0.070 0.000 0.643 72 G HN 0.645 nan 8.290 nan 0.000 0.522 73 N N -0.236 118.508 118.700 0.074 0.000 2.405 73 N HA 0.708 5.450 4.740 0.003 0.000 0.299 73 N C -0.384 175.147 175.510 0.035 0.000 1.075 73 N CA -0.612 52.468 53.050 0.050 0.000 0.884 73 N CB 1.585 40.107 38.487 0.058 0.000 1.194 73 N HN 0.197 nan 8.380 nan 0.000 0.491 74 I N 1.948 122.529 120.570 0.019 0.000 2.406 74 I HA 0.345 4.517 4.170 0.003 0.000 0.290 74 I C -0.834 175.283 176.117 -0.001 0.000 0.999 74 I CA -0.931 60.396 61.300 0.045 0.000 1.124 74 I CB 1.607 39.654 38.000 0.079 0.000 1.289 74 I HN 0.114 nan 8.210 nan 0.000 0.441 75 V N 6.490 126.379 119.914 -0.042 0.000 2.384 75 V HA 0.231 4.352 4.120 0.003 0.000 0.287 75 V C -0.686 175.388 176.094 -0.034 0.000 1.020 75 V CA -0.790 61.416 62.300 -0.158 0.000 0.850 75 V CB 1.481 33.054 31.823 -0.416 0.000 0.987 75 V HN 0.482 nan 8.190 nan 0.000 0.436 76 Y N 5.713 125.917 120.300 -0.160 0.000 2.336 76 Y HA 0.610 5.162 4.550 0.003 0.000 0.335 76 Y C -0.384 175.382 175.900 -0.224 0.000 1.046 76 Y CA -0.617 57.278 58.100 -0.341 0.000 1.198 76 Y CB 1.352 39.671 38.460 -0.235 0.000 1.182 76 Y HN 0.387 nan 8.280 nan 0.000 0.502 77 V N 9.413 128.871 119.914 -0.759 0.000 2.444 77 V HA 0.391 4.513 4.120 0.003 0.000 0.294 77 V C -2.225 173.305 176.094 -0.940 0.000 1.022 77 V CA -2.208 59.662 62.300 -0.716 0.000 0.850 77 V CB 1.492 33.095 31.823 -0.368 0.000 0.992 77 V HN 0.731 nan 8.190 nan 0.000 0.426 78 P HA 0.092 nan 4.420 nan 0.000 0.271 78 P C -0.336 176.806 177.300 -0.262 0.000 1.233 78 P CA -0.342 62.510 63.100 -0.413 0.000 0.789 78 P CB 0.376 31.996 31.700 -0.135 0.000 0.951 79 F N 2.227 121.847 119.950 -0.550 0.000 2.629 79 F HA 0.010 4.538 4.527 0.003 0.000 0.377 79 F C 1.112 176.752 175.800 -0.265 0.000 1.101 79 F CA 0.579 58.235 58.000 -0.573 0.000 1.301 79 F CB -0.519 37.797 39.000 -1.141 0.000 1.062 79 F HN 0.383 nan 8.300 nan 0.000 0.583 80 N N 2.883 121.064 118.700 -0.866 0.000 2.783 80 N HA -0.174 4.568 4.740 0.003 0.000 0.247 80 N C -1.458 173.926 175.510 -0.211 0.000 1.089 80 N CA 0.795 53.435 53.050 -0.684 0.000 0.690 80 N CB -1.214 36.679 38.487 -0.990 0.000 0.991 80 N HN 0.312 nan 8.380 nan 0.000 0.552 81 V N 0.489 120.289 119.914 -0.190 0.000 2.540 81 V HA 0.311 4.433 4.120 0.003 0.000 0.302 81 V C 0.827 176.654 176.094 -0.446 0.000 1.035 81 V CA -0.862 61.304 62.300 -0.224 0.000 0.873 81 V CB 2.249 33.925 31.823 -0.246 0.000 0.992 81 V HN 0.162 nan 8.190 nan 0.000 0.428 85 I N 4.480 125.024 120.570 -0.043 0.000 2.362 85 I HA 0.517 4.688 4.170 0.003 0.000 0.289 85 I C -0.440 175.665 176.117 -0.020 0.000 0.994 85 I CA -0.325 60.941 61.300 -0.057 0.000 1.158 85 I CB 1.653 39.615 38.000 -0.063 0.000 1.315 85 I HN 0.614 nan 8.210 nan 0.000 0.451 86 Q N 4.393 124.172 119.800 -0.036 0.000 2.394 86 Q HA 0.380 4.721 4.340 0.003 0.000 0.273 86 Q C -0.838 175.155 176.000 -0.011 0.000 1.089 86 Q CA -1.006 54.789 55.803 -0.014 0.000 0.812 86 Q CB 2.692 31.416 28.738 -0.023 0.000 1.353 86 Q HN 0.395 nan 8.270 nan 0.000 0.438 87 N N 2.215 120.921 118.700 0.011 0.000 2.546 87 N HA 0.291 5.033 4.740 0.003 0.000 0.238 87 N C -0.439 175.073 175.510 0.003 0.000 0.984 87 N CA -0.013 53.044 53.050 0.012 0.000 0.935 87 N CB 0.491 38.998 38.487 0.034 0.000 1.122 87 N HN 0.678 nan 8.380 nan 0.000 0.510 88 I N 1.377 121.943 120.570 -0.006 0.000 2.927 88 I HA 0.093 4.265 4.170 0.003 0.000 0.268 88 I C 0.692 176.805 176.117 -0.006 0.000 1.153 88 I CA 0.164 61.459 61.300 -0.009 0.000 1.459 88 I CB 0.179 38.168 38.000 -0.018 0.000 1.149 88 I HN 0.347 nan 8.210 nan 0.000 0.443 89 N N 0.635 119.331 118.700 -0.007 0.000 2.203 89 N HA 0.110 4.851 4.740 0.003 0.000 0.207 89 N C -0.082 175.429 175.510 0.002 0.000 1.130 89 N CA 0.190 53.236 53.050 -0.006 0.000 0.861 89 N CB 0.774 39.252 38.487 -0.015 0.000 1.005 89 N HN 0.266 nan 8.380 nan 0.000 0.507 90 S N -1.365 114.340 115.700 0.009 0.000 2.588 90 S HA 0.412 4.884 4.470 0.003 0.000 0.275 90 S C 0.143 174.754 174.600 0.018 0.000 1.130 90 S CA -0.709 57.501 58.200 0.016 0.000 0.855 90 S CB 2.352 65.566 63.200 0.024 0.000 1.116 90 S HN -0.261 nan 8.310 nan 0.000 0.472 91 D N 0.576 120.987 120.400 0.019 0.000 2.117 91 D HA 0.128 4.770 4.640 0.003 0.000 0.197 91 D C 0.310 176.623 176.300 0.022 0.000 0.987 91 D CA 1.457 55.468 54.000 0.018 0.000 0.829 91 D CB -0.001 40.810 40.800 0.019 0.000 0.961 91 D HN 0.488 nan 8.370 nan 0.000 0.460 92 I N 0.881 121.468 120.570 0.028 0.000 2.571 92 I HA 0.188 4.360 4.170 0.003 0.000 0.289 92 I C -0.971 175.173 176.117 0.045 0.000 1.115 92 I CA -0.883 60.436 61.300 0.031 0.000 1.045 92 I CB 2.221 40.240 38.000 0.031 0.000 1.238 92 I HN -0.178 nan 8.210 nan 0.000 0.424 93 L N 6.737 127.994 121.223 0.057 0.000 2.313 93 L HA 0.593 4.935 4.340 0.003 0.000 0.283 93 L C -0.446 176.490 176.870 0.110 0.000 1.013 93 L CA 0.133 55.035 54.840 0.103 0.000 0.816 93 L CB 1.462 43.601 42.059 0.133 0.000 1.236 93 L HN 0.690 nan 8.230 nan 0.000 0.419 94 E N 4.814 125.084 120.200 0.117 0.000 2.224 94 E HA 0.589 4.941 4.350 0.003 0.000 0.265 94 E C -1.870 174.784 176.600 0.091 0.000 0.878 94 E CA -0.631 55.760 56.400 -0.014 0.000 0.759 94 E CB 1.291 30.979 29.700 -0.021 0.000 1.164 94 E HN 0.513 nan 8.360 nan 0.000 0.414 95 F N 1.422 121.209 119.950 -0.272 0.000 2.645 95 F HA 0.633 5.161 4.527 0.002 0.000 0.310 95 F C -1.754 173.799 175.800 -0.411 0.000 1.102 95 F CA -1.395 56.484 58.000 -0.202 0.000 0.952 95 F CB 0.683 39.645 39.000 -0.064 0.000 1.326 95 F HN 0.162 nan 8.300 nan 0.000 0.456 96 F N 1.009 121.016 119.950 0.094 0.000 2.425 96 F HA 0.722 5.250 4.527 0.003 0.000 0.331 96 F C -0.221 175.674 175.800 0.158 0.000 1.085 96 F CA -1.246 56.764 58.000 0.016 0.000 1.028 96 F CB 1.986 40.968 39.000 -0.029 0.000 1.177 96 F HN 0.329 nan 8.300 nan 0.000 0.487 97 V N 3.476 123.552 119.914 0.270 0.000 2.384 97 V HA 0.482 4.604 4.120 0.003 0.000 0.287 97 V C -0.631 175.582 176.094 0.197 0.000 1.020 97 V CA -0.760 61.690 62.300 0.250 0.000 0.850 97 V CB 1.589 33.528 31.823 0.194 0.000 0.987 97 V HN 0.503 nan 8.190 nan 0.000 0.436 98 V N 5.633 125.669 119.914 0.204 0.000 2.448 98 V HA 0.533 4.655 4.120 0.003 0.000 0.295 98 V C -0.226 175.982 176.094 0.191 0.000 1.025 98 V CA -0.825 61.575 62.300 0.167 0.000 0.859 98 V CB 1.800 33.714 31.823 0.151 0.000 0.988 98 V HN 0.858 nan 8.190 nan 0.000 0.431 99 K N 3.485 123.971 120.400 0.144 0.000 2.426 99 K HA 0.884 5.206 4.320 0.003 0.000 0.254 99 K C -0.820 175.864 176.600 0.139 0.000 0.936 99 K CA -0.422 55.953 56.287 0.147 0.000 0.801 99 K CB 2.470 35.020 32.500 0.083 0.000 1.139 99 K HN 0.817 nan 8.250 nan 0.000 0.424 100 A N 3.647 126.581 122.820 0.189 0.000 2.488 100 A HA 0.610 4.932 4.320 0.003 0.000 0.295 100 A C -2.799 174.911 177.584 0.210 0.000 1.045 100 A CA -1.359 50.778 52.037 0.166 0.000 0.703 100 A CB 1.135 20.217 19.000 0.136 0.000 1.271 100 A HN 0.446 nan 8.150 nan 0.000 0.400 101 P HA 0.129 nan 4.420 nan 0.000 0.289 101 P C -0.402 176.966 177.300 0.115 0.000 1.299 101 P CA -0.315 62.864 63.100 0.131 0.000 0.766 101 P CB 0.325 32.089 31.700 0.106 0.000 1.226 102 H N 0.709 119.808 119.070 0.048 0.000 3.001 102 H HA 0.006 4.564 4.556 0.003 0.000 0.334 102 H C -1.405 173.932 175.328 0.016 0.000 1.034 102 H CA -0.626 55.439 56.048 0.029 0.000 1.420 102 H CB 0.340 30.102 29.762 -0.001 0.000 1.405 102 H HN 0.123 nan 8.280 nan 0.000 0.593 103 P HA -0.227 nan 4.420 nan 0.000 0.217 103 P C 1.375 178.722 177.300 0.079 0.000 1.148 103 P CA 2.382 65.426 63.100 -0.094 0.000 0.834 103 P CB 0.051 31.658 31.700 -0.155 0.000 0.783 104 K N -0.282 120.313 120.400 0.324 0.000 2.209 104 K HA -0.138 4.184 4.320 0.003 0.000 0.204 104 K C 1.550 178.214 176.600 0.107 0.000 1.048 104 K CA 1.243 57.658 56.287 0.214 0.000 0.940 104 K CB -0.463 32.153 32.500 0.194 0.000 0.729 104 K HN 0.006 nan 8.250 nan 0.000 0.451 105 K N 0.954 121.416 120.400 0.102 0.000 2.365 105 K HA 0.029 4.350 4.320 0.003 0.000 0.199 105 K C 1.803 178.400 176.600 -0.005 0.000 1.045 105 K CA 0.723 57.036 56.287 0.043 0.000 0.962 105 K CB 0.047 32.578 32.500 0.052 0.000 0.759 105 K HN 0.320 nan 8.250 nan 0.000 0.469 106 L N 0.447 121.640 121.223 -0.049 0.000 2.607 106 L HA 0.098 4.440 4.340 0.003 0.000 0.228 106 L C 0.617 177.482 176.870 -0.008 0.000 1.123 106 L CA -0.159 54.596 54.840 -0.141 0.000 0.890 106 L CB -0.035 41.723 42.059 -0.502 0.000 1.103 106 L HN -0.053 nan 8.230 nan 0.000 0.468 107 N N 1.747 120.469 118.700 0.036 0.000 3.322 107 N HA 0.500 5.242 4.740 0.003 0.000 0.290 107 N C -0.553 174.987 175.510 0.050 0.000 1.297 107 N CA 0.215 53.304 53.050 0.066 0.000 1.167 107 N CB 0.238 38.768 38.487 0.072 0.000 1.434 107 N HN 0.284 nan 8.380 nan 0.000 0.526 108 A N 0.000 122.850 122.820 0.049 0.000 2.254 108 A HA 0.000 4.322 4.320 0.003 0.000 0.244 108 A CA 0.000 52.060 52.037 0.039 0.000 0.836 108 A CB 0.000 19.018 19.000 0.030 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486