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 1b2s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITASEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 Q N 0.193 119.949 119.800 -0.073 0.000 2.278 2 Q HA 0.622 4.963 4.340 0.003 0.000 0.257 2 Q C -1.070 174.861 176.000 -0.115 0.000 0.928 2 Q CA -0.578 55.175 55.803 -0.083 0.000 0.932 2 Q CB 2.049 30.740 28.738 -0.078 0.000 1.221 2 Q HN 0.524 nan 8.270 nan 0.000 0.434 3 V N 4.223 124.067 119.914 -0.117 0.000 2.733 3 V HA 0.496 4.618 4.120 0.003 0.000 0.306 3 V C -0.838 175.176 176.094 -0.133 0.000 1.084 3 V CA -0.595 61.616 62.300 -0.149 0.000 0.905 3 V CB 2.153 33.895 31.823 -0.134 0.000 1.010 3 V HN 0.668 nan 8.190 nan 0.000 0.424 4 I N 5.032 125.506 120.570 -0.160 0.000 2.468 4 I HA 0.459 4.631 4.170 0.003 0.000 0.284 4 I C -0.262 175.820 176.117 -0.058 0.000 1.038 4 I CA -0.260 60.978 61.300 -0.103 0.000 1.083 4 I CB 1.962 39.878 38.000 -0.140 0.000 1.223 4 I HN 0.812 nan 8.210 nan 0.000 0.443 5 N N 2.972 121.649 118.700 -0.039 0.000 2.232 5 N HA 0.032 4.774 4.740 0.003 0.000 0.240 5 N C -0.112 175.373 175.510 -0.042 0.000 1.307 5 N CA -0.337 52.711 53.050 -0.004 0.000 0.859 5 N CB 0.381 38.819 38.487 -0.082 0.000 1.260 5 N HN 0.518 nan 8.380 nan 0.000 0.501 6 T N -3.071 111.458 114.554 -0.040 0.000 2.934 6 T HA 0.455 4.807 4.350 0.003 0.000 0.283 6 T C 0.949 175.619 174.700 -0.049 0.000 1.005 6 T CA -0.577 61.471 62.100 -0.085 0.000 1.041 6 T CB 0.670 69.538 68.868 -0.000 0.000 1.042 6 T HN -0.149 nan 8.240 nan 0.000 0.505 7 F N 0.932 120.924 119.950 0.070 0.000 2.043 7 F HA -0.064 4.465 4.527 0.004 0.000 0.297 7 F C 2.397 178.238 175.800 0.069 0.000 1.121 7 F CA 1.753 59.794 58.000 0.069 0.000 1.199 7 F CB -0.645 38.388 39.000 0.055 0.000 0.968 7 F HN 0.583 nan 8.300 nan 0.000 0.478 8 D N -0.544 120.004 120.400 0.246 0.000 2.144 8 D HA -0.073 4.568 4.640 0.003 0.000 0.200 8 D C 2.499 178.881 176.300 0.137 0.000 0.978 8 D CA 1.385 55.483 54.000 0.162 0.000 0.833 8 D CB -0.817 40.054 40.800 0.118 0.000 0.961 8 D HN 0.356 nan 8.370 nan 0.000 0.470 9 G N 0.593 109.465 108.800 0.119 0.000 2.403 9 G HA2 -0.144 3.817 3.960 0.003 0.000 0.216 9 G HA3 -0.144 3.817 3.960 0.003 0.000 0.216 9 G C 1.832 176.826 174.900 0.157 0.000 1.154 9 G CA 0.424 45.597 45.100 0.122 0.000 0.784 9 G HN 0.215 nan 8.290 nan 0.000 0.538 10 V N 1.317 121.311 119.914 0.134 0.000 2.407 10 V HA -0.001 4.120 4.120 0.003 0.000 0.245 10 V C 3.259 179.443 176.094 0.151 0.000 1.041 10 V CA 1.695 64.075 62.300 0.134 0.000 1.040 10 V CB -0.573 31.303 31.823 0.088 0.000 0.671 10 V HN 0.438 nan 8.190 nan 0.000 0.455 11 A N 0.146 123.064 122.820 0.163 0.000 1.902 11 A HA -0.256 4.066 4.320 0.003 0.000 0.217 11 A C 1.973 179.632 177.584 0.126 0.000 1.181 11 A CA 2.104 54.233 52.037 0.154 0.000 0.623 11 A CB -0.629 18.469 19.000 0.164 0.000 0.818 11 A HN 0.518 nan 8.150 nan 0.000 0.443 12 D N -1.767 118.709 120.400 0.126 0.000 2.117 12 D HA -0.152 4.489 4.640 0.003 0.000 0.197 12 D C 1.681 178.033 176.300 0.087 0.000 0.987 12 D CA 1.433 55.483 54.000 0.084 0.000 0.829 12 D CB -0.437 40.419 40.800 0.093 0.000 0.961 12 D HN 0.602 nan 8.370 nan 0.000 0.460 13 Y N 1.041 121.385 120.300 0.073 0.000 2.200 13 Y HA -0.119 4.433 4.550 0.004 0.000 0.290 13 Y C 2.271 178.219 175.900 0.081 0.000 1.137 13 Y CA 1.151 59.355 58.100 0.172 0.000 1.163 13 Y CB -0.237 38.317 38.460 0.157 0.000 0.988 13 Y HN -0.086 nan 8.280 nan 0.000 0.518 14 L N -0.270 121.065 121.223 0.186 0.000 1.989 14 L HA -0.309 4.033 4.340 0.003 0.000 0.211 14 L C 2.497 179.271 176.870 -0.160 0.000 1.071 14 L CA 1.787 56.642 54.840 0.024 0.000 0.749 14 L CB -0.592 41.484 42.059 0.028 0.000 0.890 14 L HN 0.294 nan 8.230 nan 0.000 0.431 15 Q N -1.174 118.575 119.800 -0.085 0.000 2.172 15 Q HA -0.131 4.211 4.340 0.003 0.000 0.200 15 Q C 2.114 177.905 176.000 -0.349 0.000 0.964 15 Q CA 1.732 57.452 55.803 -0.139 0.000 0.855 15 Q CB 0.015 28.739 28.738 -0.023 0.000 0.918 15 Q HN 0.527 nan 8.270 nan 0.000 0.444 16 T N -0.353 113.929 114.554 -0.453 0.000 2.852 16 T HA -0.072 4.279 4.350 0.003 0.000 0.256 16 T C 0.984 175.086 174.700 -0.998 0.000 1.038 16 T CA 1.026 62.663 62.100 -0.771 0.000 1.141 16 T CB -0.125 68.160 68.868 -0.971 0.000 0.869 16 T HN 0.290 nan 8.240 nan 0.000 0.439 17 Y N -0.212 119.765 120.300 -0.537 0.000 2.449 17 Y HA 0.334 4.886 4.550 0.003 0.000 0.254 17 Y C 0.649 176.325 175.900 -0.374 0.000 1.140 17 Y CA -0.690 57.111 58.100 -0.497 0.000 1.272 17 Y CB -0.561 37.515 38.460 -0.639 0.000 1.114 17 Y HN 0.391 nan 8.280 nan 0.000 0.525 18 H N 0.830 119.569 119.070 -0.553 0.000 2.770 18 H HA -0.193 4.365 4.556 0.002 0.000 0.309 18 H C -0.272 174.967 175.328 -0.148 0.000 1.206 18 H CA 0.685 56.220 56.048 -0.856 0.000 1.147 18 H CB -1.284 28.071 29.762 -0.679 0.000 1.422 18 H HN 0.475 nan 8.280 nan 0.000 0.420 19 K N -0.937 119.539 120.400 0.126 0.000 2.685 19 K HA 0.493 4.814 4.320 0.003 0.000 0.290 19 K C -1.216 175.535 176.600 0.252 0.000 1.018 19 K CA -1.073 55.369 56.287 0.258 0.000 0.860 19 K CB 1.458 34.102 32.500 0.240 0.000 1.498 19 K HN -0.005 nan 8.250 nan 0.000 0.390 20 L N 1.412 122.735 121.223 0.167 0.000 2.436 20 L HA 0.389 4.730 4.340 0.003 0.000 0.265 20 L C -2.011 174.924 176.870 0.108 0.000 1.168 20 L CA -1.987 52.898 54.840 0.075 0.000 0.815 20 L CB 0.530 42.570 42.059 -0.032 0.000 1.109 20 L HN 0.545 nan 8.230 nan 0.000 0.462 21 P HA -0.065 nan 4.420 nan 0.000 0.269 21 P C -0.288 176.984 177.300 -0.046 0.000 1.211 21 P CA -0.130 62.709 63.100 -0.435 0.000 0.781 21 P CB 0.336 31.732 31.700 -0.508 0.000 0.877 22 D N 0.974 121.315 120.400 -0.097 0.000 2.378 22 D HA -0.130 4.512 4.640 0.003 0.000 0.227 22 D C 0.502 176.760 176.300 -0.069 0.000 1.012 22 D CA 0.527 54.508 54.000 -0.032 0.000 0.905 22 D CB -0.874 39.906 40.800 -0.033 0.000 0.895 22 D HN 0.340 nan 8.370 nan 0.000 0.532 23 N N -0.244 118.363 118.700 -0.155 0.000 2.383 23 N HA -0.094 4.648 4.740 0.003 0.000 0.192 23 N C -0.611 174.658 175.510 -0.403 0.000 1.141 23 N CA -0.237 52.650 53.050 -0.273 0.000 0.851 23 N CB -0.362 37.913 38.487 -0.352 0.000 0.976 23 N HN 0.161 nan 8.380 nan 0.000 0.465 24 Y N 1.568 121.832 120.300 -0.060 0.000 2.360 24 Y HA 0.519 5.072 4.550 0.005 0.000 0.337 24 Y C 0.643 176.524 175.900 -0.033 0.000 1.039 24 Y CA -1.105 56.969 58.100 -0.043 0.000 1.109 24 Y CB 1.419 39.874 38.460 -0.009 0.000 1.201 24 Y HN -0.016 nan 8.280 nan 0.000 0.458 25 I N -0.623 120.002 120.570 0.091 0.000 2.828 25 I HA 0.703 4.875 4.170 0.003 0.000 0.302 25 I C -0.104 176.038 176.117 0.042 0.000 1.101 25 I CA -1.078 60.249 61.300 0.045 0.000 1.031 25 I CB 2.261 40.246 38.000 -0.024 0.000 1.231 25 I HN 0.569 nan 8.210 nan 0.000 0.427 26 T N 1.421 116.009 114.554 0.057 0.000 2.766 26 T HA 0.447 4.799 4.350 0.003 0.000 0.295 26 T C 1.246 175.977 174.700 0.052 0.000 1.024 26 T CA 0.039 62.180 62.100 0.068 0.000 1.018 26 T CB 1.480 70.398 68.868 0.084 0.000 1.002 26 T HN 0.878 nan 8.240 nan 0.000 0.532 27 A N 0.901 123.784 122.820 0.104 0.000 1.908 27 A HA -0.043 4.279 4.320 0.003 0.000 0.218 27 A C 2.710 180.441 177.584 0.244 0.000 1.181 27 A CA 2.202 54.371 52.037 0.220 0.000 0.627 27 A CB -1.471 17.700 19.000 0.286 0.000 0.818 27 A HN 0.982 nan 8.150 nan 0.000 0.445 28 S N -0.467 115.327 115.700 0.158 0.000 2.383 28 S HA -0.180 4.291 4.470 0.003 0.000 0.227 28 S C 1.829 176.497 174.600 0.113 0.000 1.026 28 S CA 1.547 59.825 58.200 0.130 0.000 0.981 28 S CB -0.410 62.844 63.200 0.091 0.000 0.818 28 S HN 0.647 nan 8.310 nan 0.000 0.472 29 E N 0.942 121.195 120.200 0.088 0.000 2.077 29 E HA -0.085 4.267 4.350 0.003 0.000 0.193 29 E C 2.440 179.084 176.600 0.072 0.000 0.989 29 E CA 1.085 57.524 56.400 0.066 0.000 0.800 29 E CB -0.366 29.361 29.700 0.045 0.000 0.746 29 E HN 0.668 nan 8.360 nan 0.000 0.452 30 A N 1.335 124.198 122.820 0.072 0.000 1.877 30 A HA -0.276 4.046 4.320 0.003 0.000 0.216 30 A C 2.080 179.822 177.584 0.264 0.000 1.186 30 A CA 1.552 53.637 52.037 0.080 0.000 0.620 30 A CB -0.511 18.402 19.000 -0.145 0.000 0.822 30 A HN 0.183 nan 8.150 nan 0.000 0.443 31 Q N -0.671 119.327 119.800 0.330 0.000 2.124 31 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 31 Q C 2.329 178.416 176.000 0.145 0.000 0.977 31 Q CA 1.376 57.329 55.803 0.250 0.000 0.850 31 Q CB -0.414 28.426 28.738 0.170 0.000 0.901 31 Q HN 0.687 nan 8.270 nan 0.000 0.429 32 A N 0.623 123.512 122.820 0.115 0.000 2.070 32 A HA -0.110 4.212 4.320 0.003 0.000 0.220 32 A C 1.853 179.480 177.584 0.071 0.000 1.159 32 A CA 0.951 53.034 52.037 0.077 0.000 0.656 32 A CB -0.374 18.663 19.000 0.061 0.000 0.800 32 A HN 0.297 nan 8.150 nan 0.000 0.453 33 L N -1.796 119.478 121.223 0.085 0.000 2.558 33 L HA 0.219 4.561 4.340 0.003 0.000 0.225 33 L C 1.587 178.510 176.870 0.087 0.000 1.128 33 L CA 0.604 55.486 54.840 0.071 0.000 0.868 33 L CB 0.046 42.139 42.059 0.056 0.000 1.006 33 L HN 0.565 nan 8.230 nan 0.000 0.454 34 G N -1.501 107.367 108.800 0.114 0.000 2.168 34 G HA2 -0.266 3.695 3.960 0.003 0.000 0.197 34 G HA3 -0.266 3.695 3.960 0.003 0.000 0.197 34 G C -0.208 174.787 174.900 0.160 0.000 0.997 34 G CA -0.506 44.656 45.100 0.104 0.000 0.658 34 G HN 0.220 nan 8.290 nan 0.000 0.513 35 W N 1.508 122.806 121.300 -0.004 0.000 2.223 35 W HA 0.495 5.154 4.660 -0.002 0.000 0.334 35 W C -0.145 176.370 176.519 -0.008 0.000 1.334 35 W CA -0.291 57.046 57.345 -0.012 0.000 1.246 35 W CB 0.840 30.292 29.460 -0.014 0.000 1.184 35 W HN 0.307 nan 8.180 nan 0.000 0.563 36 V N 9.143 128.863 119.914 -0.324 0.000 2.325 36 V HA 0.300 4.422 4.120 0.003 0.000 0.280 36 V C 1.067 176.737 176.094 -0.708 0.000 1.016 36 V CA -0.166 61.858 62.300 -0.460 0.000 0.818 36 V CB 0.291 32.001 31.823 -0.188 0.000 1.019 36 V HN 0.868 nan 8.190 nan 0.000 0.434 37 A N 4.045 126.184 122.820 -1.136 0.000 1.927 37 A HA -0.183 4.139 4.320 0.003 0.000 0.220 37 A C 2.325 179.786 177.584 -0.203 0.000 1.185 37 A CA 2.560 54.109 52.037 -0.813 0.000 0.639 37 A CB -0.452 18.129 19.000 -0.698 0.000 0.820 37 A HN 1.061 nan 8.150 nan 0.000 0.451 38 S N -0.389 115.236 115.700 -0.124 0.000 2.474 38 S HA -0.106 4.366 4.470 0.003 0.000 0.235 38 S C 1.590 176.296 174.600 0.176 0.000 0.997 38 S CA 1.349 59.603 58.200 0.090 0.000 0.949 38 S CB -0.280 62.938 63.200 0.030 0.000 0.766 38 S HN 0.654 nan 8.310 nan 0.000 0.517 39 K N 0.838 121.242 120.400 0.006 0.000 2.365 39 K HA 0.191 4.513 4.320 0.003 0.000 0.197 39 K C 1.262 177.738 176.600 -0.205 0.000 1.042 39 K CA 0.388 56.672 56.287 -0.005 0.000 0.987 39 K CB -0.438 32.043 32.500 -0.033 0.000 0.779 39 K HN 0.531 nan 8.250 nan 0.000 0.484 40 G N 3.417 111.943 108.800 -0.456 0.000 2.273 40 G HA2 -0.243 3.719 3.960 0.003 0.000 0.280 40 G HA3 -0.243 3.719 3.960 0.003 0.000 0.280 40 G C -0.004 174.740 174.900 -0.260 0.000 1.047 40 G CA 0.601 45.172 45.100 -0.881 0.000 0.869 40 G HN 0.500 nan 8.290 nan 0.000 0.502 41 N N -0.385 118.323 118.700 0.014 0.000 2.321 41 N HA 0.270 5.011 4.740 0.003 0.000 0.242 41 N C 1.540 177.161 175.510 0.185 0.000 1.141 41 N CA -0.041 53.058 53.050 0.082 0.000 0.864 41 N CB 0.300 38.829 38.487 0.070 0.000 1.100 41 N HN 0.353 nan 8.380 nan 0.000 0.510 42 L N 0.870 122.214 121.223 0.203 0.000 2.042 42 L HA 0.017 4.359 4.340 0.003 0.000 0.210 42 L C 2.212 179.075 176.870 -0.011 0.000 1.076 42 L CA 1.817 56.632 54.840 -0.042 0.000 0.749 42 L CB -0.856 40.989 42.059 -0.357 0.000 0.893 42 L HN 0.314 nan 8.230 nan 0.000 0.432 43 A N -1.077 121.763 122.820 0.034 0.000 2.019 43 A HA -0.207 4.115 4.320 0.003 0.000 0.219 43 A C 1.923 179.505 177.584 -0.002 0.000 1.164 43 A CA 1.823 53.861 52.037 0.002 0.000 0.644 43 A CB -0.697 18.290 19.000 -0.022 0.000 0.805 43 A HN 0.538 nan 8.150 nan 0.000 0.449 44 D N -0.518 119.892 120.400 0.016 0.000 2.149 44 D HA -0.086 4.555 4.640 0.003 0.000 0.201 44 D C 2.076 178.389 176.300 0.022 0.000 0.972 44 D CA 1.878 55.889 54.000 0.018 0.000 0.835 44 D CB -0.224 40.594 40.800 0.030 0.000 0.966 44 D HN 0.500 nan 8.370 nan 0.000 0.476 45 V N -2.600 117.336 119.914 0.036 0.000 3.471 45 V HA 0.541 4.663 4.120 0.003 0.000 0.258 45 V C 0.805 176.903 176.094 0.007 0.000 1.192 45 V CA 0.559 62.882 62.300 0.038 0.000 1.116 45 V CB 0.069 31.943 31.823 0.086 0.000 0.792 45 V HN 0.068 nan 8.190 nan 0.000 0.459 46 A N 1.644 124.451 122.820 -0.022 0.000 3.300 46 A HA 0.682 5.004 4.320 0.003 0.000 0.300 46 A C -2.998 174.553 177.584 -0.054 0.000 1.099 46 A CA -1.074 50.934 52.037 -0.048 0.000 0.846 46 A CB 0.188 19.136 19.000 -0.088 0.000 1.255 46 A HN 0.335 nan 8.150 nan 0.000 0.519 47 P HA 0.298 nan 4.420 nan 0.000 0.267 47 P C 1.112 178.374 177.300 -0.063 0.000 1.209 47 P CA 1.951 65.023 63.100 -0.047 0.000 0.763 47 P CB 0.914 32.591 31.700 -0.038 0.000 0.816 48 G N 1.691 110.447 108.800 -0.074 0.000 2.176 48 G HA2 -0.193 3.769 3.960 0.003 0.000 0.253 48 G HA3 -0.193 3.769 3.960 0.003 0.000 0.253 48 G C 0.129 174.955 174.900 -0.124 0.000 0.979 48 G CA -0.097 44.945 45.100 -0.098 0.000 0.641 48 G HN 0.520 nan 8.290 nan 0.000 0.530 49 K N 0.570 120.905 120.400 -0.109 0.000 2.095 49 K HA 0.802 5.124 4.320 0.003 0.000 0.252 49 K C -0.029 176.487 176.600 -0.139 0.000 0.977 49 K CA -0.367 55.823 56.287 -0.160 0.000 0.900 49 K CB 1.671 34.082 32.500 -0.147 0.000 1.060 49 K HN 0.145 nan 8.250 nan 0.000 0.449 50 S N 0.761 116.300 115.700 -0.268 0.000 2.599 50 S HA 0.489 4.961 4.470 0.003 0.000 0.294 50 S C -0.178 174.314 174.600 -0.181 0.000 1.094 50 S CA -0.826 57.229 58.200 -0.241 0.000 0.931 50 S CB 1.160 64.215 63.200 -0.242 0.000 1.093 50 S HN 0.305 nan 8.310 nan 0.000 0.488 51 I N 2.560 122.980 120.570 -0.250 0.000 2.533 51 I HA 0.486 4.658 4.170 0.003 0.000 0.284 51 I C 0.906 177.115 176.117 0.153 0.000 1.109 51 I CA 0.651 61.868 61.300 -0.138 0.000 1.412 51 I CB -0.244 37.608 38.000 -0.246 0.000 1.396 51 I HN 0.806 nan 8.210 nan 0.000 0.543 52 G N 2.781 111.701 108.800 0.200 0.000 2.616 52 G HA2 0.515 4.477 3.960 0.003 0.000 0.294 52 G HA3 0.515 4.477 3.960 0.003 0.000 0.294 52 G C -0.007 174.974 174.900 0.134 0.000 1.489 52 G CA 0.108 45.309 45.100 0.169 0.000 0.836 52 G HN 0.932 nan 8.290 nan 0.000 0.527 53 G N -0.094 108.787 108.800 0.134 0.000 2.179 53 G HA2 -0.197 3.764 3.960 0.003 0.000 0.220 53 G HA3 -0.197 3.764 3.960 0.003 0.000 0.220 53 G C -0.011 174.963 174.900 0.122 0.000 0.990 53 G CA 0.356 45.565 45.100 0.181 0.000 0.646 53 G HN 0.794 nan 8.290 nan 0.000 0.517 54 D N 0.950 121.416 120.400 0.111 0.000 2.362 54 D HA 0.322 4.964 4.640 0.003 0.000 0.242 54 D C 1.346 177.695 176.300 0.081 0.000 1.132 54 D CA -0.180 53.879 54.000 0.098 0.000 0.907 54 D CB 0.706 41.580 40.800 0.123 0.000 1.195 54 D HN 0.086 nan 8.370 nan 0.000 0.429 55 I N 1.711 122.319 120.570 0.063 0.000 2.710 55 I HA -0.086 4.086 4.170 0.003 0.000 0.286 55 I C 0.348 176.540 176.117 0.126 0.000 1.181 55 I CA 0.279 61.612 61.300 0.055 0.000 1.430 55 I CB -0.668 37.344 38.000 0.020 0.000 1.367 55 I HN 0.200 nan 8.210 nan 0.000 0.577 56 F N 5.524 125.459 119.950 -0.025 0.000 2.411 56 F HA 0.286 4.814 4.527 0.002 0.000 0.352 56 F C 1.106 176.880 175.800 -0.044 0.000 1.123 56 F CA -0.202 57.781 58.000 -0.029 0.000 1.044 56 F CB 1.348 40.344 39.000 -0.007 0.000 1.135 56 F HN 0.434 nan 8.300 nan 0.000 0.461 57 S N 3.947 119.273 115.700 -0.624 0.000 2.593 57 S HA -0.057 4.415 4.470 0.003 0.000 0.217 57 S C 0.472 174.678 174.600 -0.657 0.000 0.966 57 S CA 0.321 58.231 58.200 -0.484 0.000 0.914 57 S CB -0.785 62.219 63.200 -0.325 0.000 0.776 57 S HN 0.770 nan 8.310 nan 0.000 0.523 58 N N 1.890 119.825 118.700 -1.274 0.000 2.705 58 N HA -0.205 4.537 4.740 0.003 0.000 0.255 58 N C 0.543 175.747 175.510 -0.511 0.000 1.008 58 N CA 0.296 52.806 53.050 -0.900 0.000 0.742 58 N CB -1.023 37.113 38.487 -0.585 0.000 0.906 58 N HN 0.454 nan 8.380 nan 0.000 0.541 59 R N 0.046 120.252 120.500 -0.489 0.000 2.148 59 R HA -0.038 4.303 4.340 0.003 0.000 0.227 59 R C 0.837 177.027 176.300 -0.183 0.000 1.103 59 R CA 1.207 57.132 56.100 -0.292 0.000 0.983 59 R CB 0.053 30.190 30.300 -0.272 0.000 0.874 59 R HN 0.411 nan 8.270 nan 0.000 0.451 60 E N -0.402 119.710 120.200 -0.146 0.000 2.479 60 E HA 0.063 4.415 4.350 0.003 0.000 0.193 60 E C 0.825 177.371 176.600 -0.089 0.000 1.049 60 E CA 0.469 56.825 56.400 -0.073 0.000 0.870 60 E CB 0.811 30.515 29.700 0.008 0.000 0.944 60 E HN 0.460 nan 8.360 nan 0.000 0.492 61 G N 2.592 111.299 108.800 -0.154 0.000 2.225 61 G HA2 -0.366 3.595 3.960 0.003 0.000 0.267 61 G HA3 -0.366 3.595 3.960 0.003 0.000 0.267 61 G C 0.915 175.705 174.900 -0.184 0.000 1.024 61 G CA 0.970 45.968 45.100 -0.170 0.000 0.784 61 G HN 0.292 nan 8.290 nan 0.000 0.507 62 K N -1.095 119.176 120.400 -0.216 0.000 2.296 62 K HA 0.202 4.523 4.320 0.003 0.000 0.200 62 K C 1.340 177.689 176.600 -0.418 0.000 1.048 62 K CA 0.410 56.579 56.287 -0.197 0.000 0.966 62 K CB 0.097 32.613 32.500 0.027 0.000 0.754 62 K HN 0.482 nan 8.250 nan 0.000 0.466 63 L N 2.325 123.122 121.223 -0.711 0.000 2.379 63 L HA 0.263 4.605 4.340 0.003 0.000 0.269 63 L C -2.260 174.344 176.870 -0.444 0.000 1.084 63 L CA -2.526 51.744 54.840 -0.950 0.000 0.802 63 L CB 0.448 41.439 42.059 -1.779 0.000 1.175 63 L HN -0.153 nan 8.230 nan 0.000 0.448 64 P HA 0.094 nan 4.420 nan 0.000 0.271 64 P C -0.205 177.219 177.300 0.207 0.000 1.233 64 P CA -0.056 63.077 63.100 0.056 0.000 0.764 64 P CB 0.658 32.449 31.700 0.152 0.000 0.825 65 G N 2.646 111.510 108.800 0.107 0.000 2.437 65 G HA2 0.618 4.580 3.960 0.003 0.000 0.319 65 G HA3 0.618 4.580 3.960 0.003 0.000 0.319 65 G C -1.014 173.927 174.900 0.068 0.000 1.158 65 G CA -0.502 44.675 45.100 0.129 0.000 0.899 65 G HN 0.563 nan 8.290 nan 0.000 0.502 66 K N -0.007 120.414 120.400 0.035 0.000 2.572 66 K HA 0.348 4.669 4.320 0.003 0.000 0.263 66 K C -0.561 176.024 176.600 -0.024 0.000 0.932 66 K CA -0.607 55.679 56.287 -0.002 0.000 0.838 66 K CB 1.522 34.013 32.500 -0.016 0.000 1.366 66 K HN 0.465 nan 8.250 nan 0.000 0.425 67 S N 1.204 116.890 115.700 -0.024 0.000 2.575 67 S HA 0.268 4.739 4.470 0.003 0.000 0.295 67 S C 1.123 175.694 174.600 -0.048 0.000 1.267 67 S CA 1.327 59.509 58.200 -0.031 0.000 1.074 67 S CB 0.543 63.728 63.200 -0.025 0.000 0.829 67 S HN 0.987 nan 8.310 nan 0.000 0.497 68 G N 2.759 111.524 108.800 -0.058 0.000 2.241 68 G HA2 -0.259 3.703 3.960 0.003 0.000 0.244 68 G HA3 -0.259 3.703 3.960 0.003 0.000 0.244 68 G C 0.148 174.974 174.900 -0.123 0.000 0.998 68 G CA 0.150 45.203 45.100 -0.078 0.000 0.621 68 G HN 0.737 nan 8.290 nan 0.000 0.519 69 R N 1.679 122.097 120.500 -0.138 0.000 2.297 69 R HA 0.569 4.911 4.340 0.003 0.000 0.308 69 R C 0.210 176.366 176.300 -0.240 0.000 1.029 69 R CA 0.570 56.525 56.100 -0.242 0.000 0.929 69 R CB 0.587 30.728 30.300 -0.266 0.000 1.046 69 R HN 0.359 nan 8.270 nan 0.000 0.461 70 T N 0.317 114.672 114.554 -0.331 0.000 2.924 70 T HA 0.537 4.888 4.350 0.003 0.000 0.291 70 T C -0.766 173.684 174.700 -0.417 0.000 1.045 70 T CA -0.791 61.168 62.100 -0.235 0.000 1.015 70 T CB 1.213 69.987 68.868 -0.157 0.000 1.103 70 T HN 0.586 nan 8.240 nan 0.000 0.496 71 W N 0.075 121.283 121.300 -0.153 0.000 2.719 71 W HA 0.758 5.419 4.660 0.002 0.000 0.352 71 W C 0.426 176.817 176.519 -0.212 0.000 1.085 71 W CA -1.008 56.233 57.345 -0.172 0.000 1.187 71 W CB 1.971 31.437 29.460 0.010 0.000 1.417 71 W HN 0.571 nan 8.180 nan 0.000 0.557 72 R N 0.855 121.235 120.500 -0.201 0.000 2.867 72 R HA 0.498 4.840 4.340 0.003 0.000 0.268 72 R C -0.931 175.185 176.300 -0.306 0.000 1.014 72 R CA -1.104 54.787 56.100 -0.349 0.000 0.946 72 R CB 2.694 32.552 30.300 -0.736 0.000 1.208 72 R HN 0.627 nan 8.270 nan 0.000 0.477 73 E N 0.283 120.450 120.200 -0.054 0.000 2.392 73 E HA 0.824 5.176 4.350 0.003 0.000 0.269 73 E C -1.645 175.041 176.600 0.144 0.000 0.924 73 E CA -1.267 55.154 56.400 0.036 0.000 0.784 73 E CB 2.263 31.982 29.700 0.032 0.000 1.292 73 E HN 0.552 nan 8.360 nan 0.000 0.447 74 A N 1.476 124.377 122.820 0.134 0.000 2.549 74 A HA 0.480 4.801 4.320 0.003 0.000 0.297 74 A C -1.603 176.032 177.584 0.085 0.000 1.061 74 A CA -0.942 51.110 52.037 0.026 0.000 0.690 74 A CB 1.453 20.236 19.000 -0.361 0.000 1.287 74 A HN 0.610 nan 8.150 nan 0.000 0.402 75 D N 1.166 121.667 120.400 0.168 0.000 2.382 75 D HA 0.476 5.117 4.640 0.003 0.000 0.245 75 D C 0.067 176.469 176.300 0.169 0.000 1.120 75 D CA 0.488 54.576 54.000 0.147 0.000 0.890 75 D CB 0.687 41.535 40.800 0.080 0.000 1.201 75 D HN 0.321 nan 8.370 nan 0.000 0.433 76 I N 2.016 122.594 120.570 0.014 0.000 2.693 76 I HA 0.182 4.354 4.170 0.003 0.000 0.303 76 I C 0.516 176.553 176.117 -0.132 0.000 1.025 76 I CA -0.580 60.621 61.300 -0.166 0.000 1.086 76 I CB 1.649 39.231 38.000 -0.698 0.000 1.268 76 I HN 0.357 nan 8.210 nan 0.000 0.440 77 N N 1.878 120.493 118.700 -0.142 0.000 2.778 77 N HA -0.294 4.447 4.740 0.003 0.000 0.249 77 N C -0.449 175.055 175.510 -0.010 0.000 1.069 77 N CA 0.898 53.897 53.050 -0.085 0.000 0.831 77 N CB -1.724 36.709 38.487 -0.089 0.000 1.142 77 N HN 0.656 nan 8.380 nan 0.000 0.573 78 Y N 0.553 120.804 120.300 -0.081 0.000 2.299 78 Y HA 0.396 4.948 4.550 0.003 0.000 0.326 78 Y C 1.526 177.370 175.900 -0.093 0.000 1.164 78 Y CA 0.770 58.830 58.100 -0.066 0.000 1.234 78 Y CB 1.015 39.443 38.460 -0.054 0.000 1.219 78 Y HN 0.010 nan 8.280 nan 0.000 0.497 79 T N 2.073 116.110 114.554 -0.862 0.000 3.176 79 T HA 0.190 4.542 4.350 0.003 0.000 0.259 79 T C -0.531 173.663 174.700 -0.843 0.000 0.978 79 T CA 0.561 62.276 62.100 -0.642 0.000 1.050 79 T CB -0.007 68.649 68.868 -0.354 0.000 1.136 79 T HN 0.639 nan 8.240 nan 0.000 0.465 80 S N -0.773 114.320 115.700 -1.011 0.000 2.636 80 S HA 0.652 5.124 4.470 0.003 0.000 0.266 80 S C 0.055 174.496 174.600 -0.265 0.000 1.147 80 S CA -0.078 57.809 58.200 -0.522 0.000 0.815 80 S CB 1.212 64.275 63.200 -0.228 0.000 1.119 80 S HN 1.209 nan 8.310 nan 0.000 0.470 81 G N 0.252 109.035 108.800 -0.027 0.000 2.632 81 G HA2 -0.019 3.943 3.960 0.003 0.000 0.224 81 G HA3 -0.019 3.943 3.960 0.003 0.000 0.224 81 G C -0.687 174.260 174.900 0.078 0.000 1.341 81 G CA -0.299 44.794 45.100 -0.011 0.000 0.880 81 G HN 1.138 nan 8.290 nan 0.000 0.566 82 F N 1.648 121.732 119.950 0.222 0.000 2.459 82 F HA 0.510 5.037 4.527 0.000 0.000 0.346 82 F C 1.820 177.797 175.800 0.296 0.000 1.128 82 F CA 0.053 58.191 58.000 0.229 0.000 1.268 82 F CB 0.619 39.697 39.000 0.130 0.000 1.161 82 F HN 0.467 nan 8.300 nan 0.000 0.583 83 R N 1.590 122.324 120.500 0.390 0.000 2.738 83 R HA 0.122 4.463 4.340 0.003 0.000 0.268 83 R C 0.038 176.477 176.300 0.232 0.000 1.062 83 R CA -0.481 55.777 56.100 0.263 0.000 1.158 83 R CB 0.285 30.665 30.300 0.134 0.000 1.046 83 R HN 0.719 nan 8.270 nan 0.000 0.493 84 N N -1.150 117.668 118.700 0.196 0.000 2.681 84 N HA 0.050 4.792 4.740 0.003 0.000 0.311 84 N C 0.056 175.595 175.510 0.048 0.000 1.303 84 N CA -0.648 52.471 53.050 0.115 0.000 0.926 84 N CB 0.315 38.876 38.487 0.123 0.000 1.136 84 N HN 0.439 nan 8.380 nan 0.000 0.592 85 S N -2.966 112.749 115.700 0.025 0.000 2.572 85 S HA 0.227 4.698 4.470 0.003 0.000 0.228 85 S C -0.755 173.862 174.600 0.030 0.000 0.963 85 S CA -0.554 57.654 58.200 0.015 0.000 0.939 85 S CB -0.573 62.627 63.200 -0.001 0.000 0.804 85 S HN 0.458 nan 8.310 nan 0.000 0.480 86 D N 2.401 122.836 120.400 0.058 0.000 2.193 86 D HA 0.551 5.192 4.640 0.003 0.000 0.244 86 D C 0.020 176.365 176.300 0.075 0.000 1.064 86 D CA -0.252 53.815 54.000 0.111 0.000 0.845 86 D CB 1.046 41.908 40.800 0.103 0.000 1.148 86 D HN 0.120 nan 8.370 nan 0.000 0.464 87 R N 1.395 121.972 120.500 0.129 0.000 2.740 87 R HA 0.549 4.891 4.340 0.003 0.000 0.273 87 R C -0.771 175.708 176.300 0.298 0.000 0.998 87 R CA -0.824 55.339 56.100 0.104 0.000 0.900 87 R CB 2.069 32.324 30.300 -0.076 0.000 1.223 87 R HN 0.454 nan 8.270 nan 0.000 0.466 88 I N 2.386 123.113 120.570 0.262 0.000 2.441 88 I HA 0.363 4.535 4.170 0.003 0.000 0.295 88 I C -1.070 175.216 176.117 0.282 0.000 0.994 88 I CA -0.950 60.552 61.300 0.337 0.000 1.144 88 I CB 0.992 39.192 38.000 0.333 0.000 1.314 88 I HN 0.222 nan 8.210 nan 0.000 0.445 89 L N 8.667 130.073 121.223 0.306 0.000 2.333 89 L HA 0.469 4.810 4.340 0.003 0.000 0.280 89 L C -1.062 176.142 176.870 0.557 0.000 1.004 89 L CA -0.702 54.276 54.840 0.230 0.000 0.820 89 L CB 0.883 42.899 42.059 -0.070 0.000 1.247 89 L HN 0.568 nan 8.230 nan 0.000 0.416 90 Y N 0.158 120.703 120.300 0.408 0.000 2.433 90 Y HA 0.718 5.269 4.550 0.002 0.000 0.337 90 Y C 0.040 175.915 175.900 -0.042 0.000 1.026 90 Y CA -1.294 56.968 58.100 0.270 0.000 1.037 90 Y CB 1.273 39.859 38.460 0.211 0.000 1.245 90 Y HN 0.583 nan 8.280 nan 0.000 0.443 91 S N 0.755 116.185 115.700 -0.450 0.000 2.707 91 S HA 0.345 4.816 4.470 0.003 0.000 0.276 91 S C 0.876 174.926 174.600 -0.916 0.000 1.179 91 S CA -0.105 57.451 58.200 -1.074 0.000 0.992 91 S CB 1.113 63.268 63.200 -1.741 0.000 1.030 91 S HN 1.052 nan 8.310 nan 0.000 0.554 92 S N -0.125 115.056 115.700 -0.865 0.000 2.481 92 S HA -0.069 4.403 4.470 0.003 0.000 0.231 92 S C 0.648 174.678 174.600 -0.949 0.000 0.996 92 S CA 0.729 58.420 58.200 -0.848 0.000 0.942 92 S CB -0.725 62.171 63.200 -0.507 0.000 0.768 92 S HN 0.880 nan 8.310 nan 0.000 0.520 93 D N -0.831 119.125 120.400 -0.740 0.000 2.463 93 D HA 0.074 4.716 4.640 0.003 0.000 0.224 93 D C -0.356 175.779 176.300 -0.274 0.000 1.174 93 D CA -0.781 52.951 54.000 -0.447 0.000 0.829 93 D CB -1.280 39.387 40.800 -0.221 0.000 0.993 93 D HN 0.565 nan 8.370 nan 0.000 0.497 94 W N 0.298 121.502 121.300 -0.160 0.000 4.141 94 W HA -0.239 4.422 4.660 0.002 0.000 0.336 94 W C -0.350 176.172 176.519 0.005 0.000 1.258 94 W CA -0.422 56.881 57.345 -0.070 0.000 0.747 94 W CB -2.366 27.038 29.460 -0.094 0.000 2.338 94 W HN 0.060 nan 8.180 nan 0.000 1.410 95 L N 1.891 123.152 121.223 0.063 0.000 2.439 95 L HA 0.317 4.659 4.340 0.003 0.000 0.269 95 L C 0.958 178.048 176.870 0.366 0.000 1.179 95 L CA -0.375 54.589 54.840 0.207 0.000 0.828 95 L CB 0.146 42.370 42.059 0.276 0.000 1.106 95 L HN -0.113 nan 8.230 nan 0.000 0.467 96 I N 2.645 123.430 120.570 0.359 0.000 2.447 96 I HA 0.381 4.553 4.170 0.003 0.000 0.287 96 I C -0.678 175.597 176.117 0.263 0.000 1.023 96 I CA -0.485 61.045 61.300 0.384 0.000 1.083 96 I CB 1.399 39.552 38.000 0.255 0.000 1.245 96 I HN 0.408 nan 8.210 nan 0.000 0.434 97 Y N 4.582 125.040 120.300 0.264 0.000 2.570 97 Y HA 0.586 5.138 4.550 0.002 0.000 0.345 97 Y C 0.190 176.185 175.900 0.158 0.000 1.014 97 Y CA -0.868 57.337 58.100 0.174 0.000 1.063 97 Y CB 2.256 40.782 38.460 0.111 0.000 1.272 97 Y HN 0.488 nan 8.280 nan 0.000 0.477 98 K N -0.634 119.896 120.400 0.216 0.000 2.395 98 K HA 0.846 5.168 4.320 0.003 0.000 0.247 98 K C -1.367 175.259 176.600 0.042 0.000 0.973 98 K CA -0.911 55.417 56.287 0.069 0.000 0.828 98 K CB 2.441 34.675 32.500 -0.442 0.000 1.272 98 K HN 0.546 nan 8.250 nan 0.000 0.439 99 T N -0.078 114.458 114.554 -0.031 0.000 2.912 99 T HA 0.328 4.679 4.350 0.003 0.000 0.299 99 T C -0.134 174.515 174.700 -0.085 0.000 1.052 99 T CA -0.380 61.596 62.100 -0.207 0.000 0.996 99 T CB 1.481 70.035 68.868 -0.523 0.000 1.070 99 T HN 0.793 nan 8.240 nan 0.000 0.465 100 T N -0.347 114.149 114.554 -0.096 0.000 3.043 100 T HA 0.234 4.585 4.350 0.003 0.000 0.272 100 T C 0.189 174.876 174.700 -0.022 0.000 0.990 100 T CA -0.050 62.058 62.100 0.014 0.000 0.897 100 T CB -0.035 68.857 68.868 0.041 0.000 1.111 100 T HN 0.618 nan 8.240 nan 0.000 0.529 101 D N 0.393 120.742 120.400 -0.085 0.000 2.891 101 D HA 0.106 4.747 4.640 0.003 0.000 0.312 101 D C 0.153 176.455 176.300 0.002 0.000 1.354 101 D CA -0.733 53.245 54.000 -0.037 0.000 0.838 101 D CB -1.340 39.430 40.800 -0.051 0.000 1.117 101 D HN 0.544 nan 8.370 nan 0.000 0.473 102 H N 0.897 119.850 119.070 -0.194 0.000 2.672 102 H HA -0.292 4.266 4.556 0.004 0.000 0.325 102 H C -0.526 174.766 175.328 -0.060 0.000 1.158 102 H CA 0.701 56.636 56.048 -0.189 0.000 1.134 102 H CB -1.247 28.525 29.762 0.016 0.000 1.553 102 H HN 0.421 nan 8.280 nan 0.000 0.419 103 Y N -2.366 117.778 120.300 -0.259 0.000 4.798 103 Y HA -0.407 4.144 4.550 0.002 0.000 0.237 103 Y C 1.721 177.361 175.900 -0.434 0.000 1.017 103 Y CA 1.443 59.269 58.100 -0.456 0.000 2.010 103 Y CB -2.008 36.395 38.460 -0.094 0.000 1.582 103 Y HN 0.552 nan 8.280 nan 0.000 0.621 104 Q N 0.252 119.932 119.800 -0.199 0.000 2.083 104 Q HA -0.006 4.335 4.340 0.003 0.000 0.198 104 Q C 1.041 176.944 176.000 -0.161 0.000 0.969 104 Q CA 1.605 57.345 55.803 -0.104 0.000 0.838 104 Q CB 0.183 28.897 28.738 -0.039 0.000 0.900 104 Q HN 0.611 nan 8.270 nan 0.000 0.436 105 T N -2.002 112.373 114.554 -0.298 0.000 2.900 105 T HA 0.631 4.982 4.350 0.003 0.000 0.295 105 T C -0.871 173.576 174.700 -0.421 0.000 1.044 105 T CA -0.817 61.160 62.100 -0.205 0.000 0.995 105 T CB 1.253 70.075 68.868 -0.076 0.000 1.072 105 T HN -0.049 nan 8.240 nan 0.000 0.473 106 F N 0.511 120.482 119.950 0.035 0.000 2.508 106 F HA 0.652 5.181 4.527 0.003 0.000 0.325 106 F C 0.553 176.424 175.800 0.118 0.000 1.090 106 F CA -0.741 57.302 58.000 0.071 0.000 0.945 106 F CB 2.704 41.743 39.000 0.066 0.000 1.156 106 F HN 0.587 nan 8.300 nan 0.000 0.463 107 T N 2.051 116.754 114.554 0.248 0.000 2.812 107 T HA 0.249 4.601 4.350 0.003 0.000 0.282 107 T C -0.566 174.108 174.700 -0.043 0.000 0.990 107 T CA -0.949 61.207 62.100 0.093 0.000 0.960 107 T CB 1.385 70.229 68.868 -0.039 0.000 0.948 107 T HN 0.459 nan 8.240 nan 0.000 0.438 108 K N 3.226 123.453 120.400 -0.289 0.000 2.412 108 K HA 0.260 4.582 4.320 0.003 0.000 0.281 108 K C 0.800 177.205 176.600 -0.325 0.000 1.027 108 K CA -0.099 55.739 56.287 -0.747 0.000 0.989 108 K CB 0.172 32.232 32.500 -0.733 0.000 0.935 108 K HN 0.729 nan 8.250 nan 0.000 0.475 109 I N 0.208 120.633 120.570 -0.242 0.000 4.338 109 I HA 0.304 4.475 4.170 0.003 0.000 0.329 109 I C 0.085 176.171 176.117 -0.051 0.000 1.378 109 I CA -0.730 60.506 61.300 -0.107 0.000 1.170 109 I CB 0.388 38.349 38.000 -0.065 0.000 1.206 109 I HN 0.272 nan 8.210 nan 0.000 0.432 110 R N 0.000 120.471 120.500 -0.049 0.000 2.786 110 R HA 0.000 4.342 4.340 0.003 0.000 0.208 110 R CA 0.000 56.102 56.100 0.003 0.000 0.921 110 R CB 0.000 30.334 30.300 0.057 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535