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 2pmz_1_K DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.016 176.000 0.026 0.000 1.003 11 Q CA 0.000 55.891 55.803 0.146 0.000 1.022 11 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 12 D N 2.098 122.514 120.400 0.026 0.000 2.374 12 D HA 0.380 5.020 4.640 -0.001 0.000 0.240 12 D C -0.408 175.910 176.300 0.029 0.000 1.229 12 D CA 0.244 54.247 54.000 0.005 0.000 0.895 12 D CB 0.282 41.097 40.800 0.026 0.000 1.046 12 D HN 0.117 nan 8.370 nan 0.000 0.498 13 L N 2.049 123.248 121.223 -0.040 0.000 2.176 13 L HA -0.215 4.125 4.340 -0.001 0.000 0.714 13 L C 0.573 177.389 176.870 -0.091 0.000 1.188 13 L CA -0.161 54.684 54.840 0.008 0.000 1.421 13 L CB -1.491 40.664 42.059 0.159 0.000 2.208 13 L HN 0.713 nan 8.230 nan 0.000 0.977 14 H N 1.394 120.020 119.070 -0.739 0.000 2.298 14 H HA -0.045 4.511 4.556 -0.000 0.000 0.318 14 H C 1.817 176.933 175.328 -0.354 0.000 1.064 14 H CA 1.155 56.884 56.048 -0.531 0.000 1.415 14 H CB -0.053 29.351 29.762 -0.597 0.000 1.453 14 H HN 0.512 nan 8.280 nan 0.000 0.546 15 F N 1.735 121.771 119.950 0.143 0.000 2.133 15 F HA -0.398 4.129 4.527 -0.000 0.000 0.285 15 F C 1.856 177.702 175.800 0.078 0.000 1.111 15 F CA 1.652 59.679 58.000 0.045 0.000 1.310 15 F CB -1.681 37.283 39.000 -0.059 0.000 0.921 15 F HN 0.145 nan 8.300 nan 0.000 0.517 16 N N 0.564 119.567 118.700 0.505 0.000 2.020 16 N HA -0.209 4.530 4.740 -0.001 0.000 0.199 16 N C 1.693 177.374 175.510 0.286 0.000 1.059 16 N CA 2.120 55.372 53.050 0.336 0.000 0.877 16 N CB -0.752 37.904 38.487 0.282 0.000 1.078 16 N HN 0.545 nan 8.380 nan 0.000 0.452 17 E N 0.053 120.368 120.200 0.191 0.000 2.065 17 E HA -0.213 4.137 4.350 -0.001 0.000 0.201 17 E C 2.021 178.688 176.600 0.111 0.000 1.016 17 E CA 1.502 57.976 56.400 0.125 0.000 0.818 17 E CB -0.359 29.383 29.700 0.070 0.000 0.749 17 E HN 0.097 nan 8.360 nan 0.000 0.453 18 V N 0.845 120.816 119.914 0.096 0.000 2.469 18 V HA -0.252 3.868 4.120 -0.001 0.000 0.251 18 V C 1.872 178.023 176.094 0.096 0.000 1.064 18 V CA 1.689 64.026 62.300 0.062 0.000 1.066 18 V CB -0.479 31.367 31.823 0.039 0.000 0.667 18 V HN 0.201 nan 8.190 nan 0.000 0.461 19 F N 0.371 120.316 119.950 -0.008 0.000 2.016 19 F HA -0.086 4.440 4.527 -0.001 0.000 0.290 19 F C 2.166 177.966 175.800 0.000 0.000 1.166 19 F CA 1.548 59.514 58.000 -0.058 0.000 1.156 19 F CB -0.576 38.429 39.000 0.008 0.000 0.995 19 F HN -0.009 nan 8.300 nan 0.000 0.477 20 I N 0.459 121.146 120.570 0.194 0.000 2.132 20 I HA -0.521 3.648 4.170 -0.001 0.000 0.238 20 I C 2.705 178.860 176.117 0.063 0.000 1.012 20 I CA 2.297 63.671 61.300 0.123 0.000 1.288 20 I CB -1.100 36.997 38.000 0.163 0.000 0.997 20 I HN 0.407 nan 8.210 nan 0.000 0.402 21 S N 1.136 116.871 115.700 0.058 0.000 2.359 21 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 21 S C 1.960 176.576 174.600 0.028 0.000 1.035 21 S CA 1.286 59.511 58.200 0.043 0.000 1.018 21 S CB -1.123 62.095 63.200 0.031 0.000 0.876 21 S HN 0.465 nan 8.310 nan 0.000 0.448 22 L N -0.767 120.430 121.223 -0.043 0.000 2.651 22 L HA 0.080 4.420 4.340 -0.001 0.000 0.236 22 L C 1.210 178.071 176.870 -0.016 0.000 1.173 22 L CA 0.760 55.532 54.840 -0.114 0.000 0.843 22 L CB -0.260 41.636 42.059 -0.271 0.000 0.964 22 L HN 0.525 nan 8.230 nan 0.000 0.454 23 W N -1.031 120.160 121.300 -0.183 0.000 2.693 23 W HA 0.123 4.782 4.660 -0.001 0.000 0.415 23 W C 1.268 177.725 176.519 -0.104 0.000 0.932 23 W CA -0.646 56.584 57.345 -0.193 0.000 2.200 23 W CB 0.579 29.833 29.460 -0.343 0.000 1.188 23 W HN 0.157 nan 8.180 nan 0.000 0.665 24 Q N -0.080 119.825 119.800 0.175 0.000 2.432 24 Q HA -0.019 4.321 4.340 -0.001 0.000 0.205 24 Q C 0.472 176.504 176.000 0.053 0.000 0.945 24 Q CA 0.521 56.370 55.803 0.077 0.000 0.924 24 Q CB 0.001 28.774 28.738 0.059 0.000 1.016 24 Q HN 0.094 nan 8.270 nan 0.000 0.503 25 N N 2.567 121.334 118.700 0.112 0.000 3.103 25 N HA 0.075 4.815 4.740 -0.001 0.000 0.305 25 N C -0.583 174.883 175.510 -0.075 0.000 1.232 25 N CA 0.120 53.210 53.050 0.066 0.000 1.190 25 N CB 0.005 38.602 38.487 0.183 0.000 1.461 25 N HN 0.119 nan 8.380 nan 0.000 0.538 26 R N 0.107 120.554 120.500 -0.089 0.000 2.361 26 R HA -0.193 4.147 4.340 -0.001 0.000 0.294 26 R C 0.164 176.336 176.300 -0.214 0.000 0.975 26 R CA 0.165 56.182 56.100 -0.139 0.000 1.054 26 R CB -0.117 30.139 30.300 -0.072 0.000 0.815 26 R HN 0.303 nan 8.270 nan 0.000 0.432 27 L N -1.318 119.794 121.223 -0.186 0.000 1.389 27 L HA -0.266 4.074 4.340 -0.001 0.000 0.378 27 L C 0.170 176.884 176.870 -0.259 0.000 1.004 27 L CA 1.802 56.551 54.840 -0.153 0.000 1.186 27 L CB -1.205 40.855 42.059 0.000 0.000 0.120 27 L HN 0.984 nan 8.230 nan 0.000 0.327 28 T N -0.282 114.164 114.554 -0.180 0.000 2.887 28 T HA 0.628 4.977 4.350 -0.001 0.000 0.288 28 T C 1.109 175.817 174.700 0.013 0.000 1.021 28 T CA -0.706 61.319 62.100 -0.126 0.000 1.000 28 T CB 2.076 70.899 68.868 -0.075 0.000 1.034 28 T HN 0.599 nan 8.240 nan 0.000 0.467 29 R N 0.022 120.532 120.500 0.017 0.000 2.234 29 R HA -0.258 4.081 4.340 -0.001 0.000 0.262 29 R C 1.499 177.668 176.300 -0.218 0.000 1.150 29 R CA 2.413 58.437 56.100 -0.126 0.000 0.981 29 R CB -0.735 29.414 30.300 -0.252 0.000 0.899 29 R HN 0.764 nan 8.270 nan 0.000 0.458 30 Y N -0.053 120.220 120.300 -0.045 0.000 2.220 30 Y HA -0.083 4.466 4.550 -0.001 0.000 0.291 30 Y C 2.266 178.128 175.900 -0.064 0.000 1.129 30 Y CA 1.004 59.076 58.100 -0.046 0.000 1.161 30 Y CB -0.303 38.142 38.460 -0.026 0.000 0.997 30 Y HN 0.146 nan 8.280 nan 0.000 0.522 31 E N 0.230 120.484 120.200 0.091 0.000 2.106 31 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 31 E C 2.114 178.685 176.600 -0.048 0.000 0.984 31 E CA 1.351 57.760 56.400 0.014 0.000 0.806 31 E CB -0.275 29.422 29.700 -0.005 0.000 0.750 31 E HN 0.473 nan 8.360 nan 0.000 0.458 32 I N 1.472 121.997 120.570 -0.074 0.000 2.179 32 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 32 I C 2.646 178.585 176.117 -0.298 0.000 1.088 32 I CA 0.842 62.023 61.300 -0.200 0.000 1.357 32 I CB -0.486 37.441 38.000 -0.123 0.000 1.051 32 I HN 0.067 nan 8.210 nan 0.000 0.409 33 A N 1.180 123.878 122.820 -0.203 0.000 1.837 33 A HA -0.338 3.982 4.320 -0.001 0.000 0.216 33 A C 2.295 179.784 177.584 -0.159 0.000 1.210 33 A CA 2.480 54.404 52.037 -0.189 0.000 0.632 33 A CB -0.846 18.055 19.000 -0.166 0.000 0.843 33 A HN 0.315 nan 8.150 nan 0.000 0.448 34 R N -0.033 120.411 120.500 -0.093 0.000 2.208 34 R HA -0.212 4.128 4.340 -0.001 0.000 0.262 34 R C 1.985 178.231 176.300 -0.089 0.000 1.166 34 R CA 2.676 58.738 56.100 -0.064 0.000 0.987 34 R CB -1.573 28.714 30.300 -0.022 0.000 0.887 34 R HN 0.769 nan 8.270 nan 0.000 0.459 35 V N -1.759 118.072 119.914 -0.139 0.000 2.323 35 V HA -0.072 4.047 4.120 -0.001 0.000 0.244 35 V C 2.210 178.207 176.094 -0.161 0.000 1.041 35 V CA 1.888 64.105 62.300 -0.138 0.000 1.025 35 V CB -0.634 31.094 31.823 -0.158 0.000 0.656 35 V HN 0.279 nan 8.190 nan 0.000 0.451 36 I N 1.194 121.611 120.570 -0.255 0.000 2.567 36 I HA -0.155 4.015 4.170 -0.001 0.000 0.257 36 I C 2.663 178.706 176.117 -0.122 0.000 1.184 36 I CA 1.596 62.773 61.300 -0.205 0.000 1.451 36 I CB -0.734 37.117 38.000 -0.250 0.000 1.089 36 I HN 0.276 nan 8.210 nan 0.000 0.441 37 S N 0.635 116.267 115.700 -0.113 0.000 2.402 37 S HA -0.042 4.428 4.470 -0.001 0.000 0.229 37 S C 2.144 176.713 174.600 -0.053 0.000 1.021 37 S CA 1.262 59.418 58.200 -0.073 0.000 0.974 37 S CB -0.094 63.068 63.200 -0.062 0.000 0.800 37 S HN 0.584 nan 8.310 nan 0.000 0.484 38 A N 1.597 124.385 122.820 -0.054 0.000 1.864 38 A HA 0.157 4.477 4.320 -0.001 0.000 0.213 38 A C 1.912 179.478 177.584 -0.030 0.000 1.266 38 A CA 0.988 53.004 52.037 -0.034 0.000 0.612 38 A CB -0.730 18.254 19.000 -0.027 0.000 0.940 38 A HN 0.330 nan 8.150 nan 0.000 0.463 39 R N 0.025 120.506 120.500 -0.032 0.000 2.204 39 R HA -0.205 4.134 4.340 -0.001 0.000 0.253 39 R C 2.047 178.334 176.300 -0.022 0.000 1.172 39 R CA 1.752 57.840 56.100 -0.020 0.000 0.994 39 R CB -0.547 29.744 30.300 -0.014 0.000 0.874 39 R HN 0.517 nan 8.270 nan 0.000 0.462 40 A N 0.192 122.991 122.820 -0.035 0.000 1.851 40 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 40 A C 2.082 179.654 177.584 -0.021 0.000 1.195 40 A CA 1.569 53.588 52.037 -0.030 0.000 0.622 40 A CB -0.716 18.261 19.000 -0.039 0.000 0.831 40 A HN 0.370 nan 8.150 nan 0.000 0.444 41 L N -1.051 120.160 121.223 -0.020 0.000 2.005 41 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 41 L C 2.738 179.601 176.870 -0.010 0.000 1.072 41 L CA 2.114 56.946 54.840 -0.014 0.000 0.744 41 L CB -0.497 41.554 42.059 -0.014 0.000 0.895 41 L HN 0.466 nan 8.230 nan 0.000 0.433 42 Q N -0.673 119.121 119.800 -0.010 0.000 2.142 42 Q HA -0.287 4.053 4.340 -0.001 0.000 0.213 42 Q C 2.139 178.136 176.000 -0.004 0.000 1.004 42 Q CA 2.478 58.277 55.803 -0.006 0.000 0.883 42 Q CB -0.347 28.389 28.738 -0.004 0.000 0.939 42 Q HN 0.501 nan 8.270 nan 0.000 0.413 43 L N -1.056 120.164 121.223 -0.005 0.000 2.044 43 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 43 L C 2.106 178.974 176.870 -0.003 0.000 1.075 43 L CA 0.905 55.743 54.840 -0.003 0.000 0.747 43 L CB -0.567 41.491 42.059 -0.002 0.000 0.903 43 L HN 0.206 nan 8.230 nan 0.000 0.435 44 A N -1.052 121.764 122.820 -0.006 0.000 2.239 44 A HA -0.039 4.281 4.320 -0.001 0.000 0.209 44 A C 1.845 179.427 177.584 -0.005 0.000 1.171 44 A CA 0.824 52.858 52.037 -0.005 0.000 0.768 44 A CB -0.204 18.791 19.000 -0.007 0.000 0.790 44 A HN 0.324 nan 8.150 nan 0.000 0.478 45 M N -1.391 118.207 119.600 -0.004 0.000 2.346 45 M HA 0.232 4.712 4.480 -0.001 0.000 0.280 45 M C 1.209 177.508 176.300 -0.002 0.000 1.075 45 M CA 0.855 56.153 55.300 -0.003 0.000 0.989 45 M CB -0.279 32.319 32.600 -0.004 0.000 1.447 45 M HN 0.579 nan 8.290 nan 0.000 0.511 46 G N 1.234 110.033 108.800 -0.002 0.000 3.110 46 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.238 46 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.238 46 G C -0.106 174.794 174.900 0.000 0.000 1.647 46 G CA -0.002 45.098 45.100 -0.001 0.000 1.146 46 G HN 0.966 nan 8.290 nan 0.000 0.545 47 A N 1.158 123.979 122.820 0.001 0.000 1.510 47 A HA 0.270 4.589 4.320 -0.001 0.000 0.308 47 A C -0.821 176.765 177.584 0.003 0.000 1.141 47 A CA 1.516 53.554 52.037 0.002 0.000 1.400 47 A CB -1.067 17.934 19.000 0.002 0.000 0.751 47 A HN 1.536 nan 8.150 nan 0.000 0.167 48 P HA 0.330 nan 4.420 nan 0.000 0.269 48 P C 0.165 177.468 177.300 0.006 0.000 1.215 48 P CA 0.553 63.656 63.100 0.004 0.000 0.780 48 P CB 0.680 32.382 31.700 0.003 0.000 0.898 49 A N 3.982 126.805 122.820 0.006 0.000 3.048 49 A HA 0.207 4.527 4.320 -0.001 0.000 0.264 49 A C 0.393 177.983 177.584 0.010 0.000 1.796 49 A CA -0.376 51.666 52.037 0.009 0.000 1.445 49 A CB -1.557 17.448 19.000 0.008 0.000 1.074 49 A HN 0.422 nan 8.150 nan 0.000 0.621 50 L N 0.591 121.821 121.223 0.010 0.000 3.604 50 L HA -0.222 4.117 4.340 -0.001 0.000 0.441 50 L C 1.190 178.065 176.870 0.009 0.000 1.182 50 L CA 0.727 55.573 54.840 0.010 0.000 0.725 50 L CB -0.771 41.296 42.059 0.014 0.000 0.985 50 L HN 0.628 nan 8.230 nan 0.000 0.791 51 I N 2.238 122.811 120.570 0.005 0.000 2.728 51 I HA -0.291 3.878 4.170 -0.001 0.000 0.127 51 I C 0.129 176.249 176.117 0.004 0.000 0.882 51 I CA 0.876 62.178 61.300 0.003 0.000 2.784 51 I CB -0.934 37.066 38.000 -0.000 0.000 0.550 51 I HN 0.633 nan 8.210 nan 0.000 0.353 52 D N 3.691 124.094 120.400 0.005 0.000 2.668 52 D HA 0.373 5.013 4.640 -0.001 0.000 0.247 52 D C -0.090 176.213 176.300 0.005 0.000 1.268 52 D CA -0.503 53.500 54.000 0.006 0.000 0.842 52 D CB 0.612 41.419 40.800 0.012 0.000 1.399 52 D HN 0.033 nan 8.370 nan 0.000 0.530 53 I N 1.653 122.225 120.570 0.003 0.000 3.161 53 I HA 0.163 4.333 4.170 -0.001 0.000 0.284 53 I C 0.741 176.860 176.117 0.003 0.000 1.252 53 I CA 0.292 61.593 61.300 0.002 0.000 1.374 53 I CB 0.254 38.254 38.000 0.001 0.000 1.359 53 I HN 0.305 nan 8.210 nan 0.000 0.606 54 N N 3.090 121.791 118.700 0.003 0.000 3.466 54 N HA 0.097 4.837 4.740 -0.001 0.000 0.217 54 N C -2.000 173.512 175.510 0.002 0.000 1.265 54 N CA -0.395 52.657 53.050 0.003 0.000 0.887 54 N CB 0.475 38.964 38.487 0.004 0.000 1.626 54 N HN 0.648 nan 8.380 nan 0.000 0.700 55 N N 3.604 122.305 118.700 0.002 0.000 2.725 55 N HA 0.218 4.958 4.740 -0.001 0.000 0.248 55 N C -0.015 175.496 175.510 0.001 0.000 1.402 55 N CA -0.282 52.769 53.050 0.001 0.000 0.766 55 N CB 1.087 39.575 38.487 0.001 0.000 1.223 55 N HN 0.641 nan 8.380 nan 0.000 0.515 56 L N 0.204 121.428 121.223 0.001 0.000 4.236 56 L HA -0.221 4.119 4.340 -0.001 0.000 0.399 56 L C 0.309 177.180 176.870 0.002 0.000 1.146 56 L CA 0.800 55.641 54.840 0.001 0.000 0.947 56 L CB -1.889 40.171 42.059 0.001 0.000 2.149 56 L HN 0.386 nan 8.230 nan 0.000 0.705 57 S N -1.897 113.804 115.700 0.002 0.000 2.755 57 S HA 0.380 4.850 4.470 -0.001 0.000 0.165 57 S C 1.206 175.809 174.600 0.004 0.000 0.723 57 S CA 0.654 58.855 58.200 0.003 0.000 0.867 57 S CB 0.148 63.349 63.200 0.003 0.000 0.740 57 S HN 0.638 nan 8.310 nan 0.000 0.568 58 S N 0.741 116.444 115.700 0.005 0.000 2.183 58 S HA 0.230 4.699 4.470 -0.001 0.000 0.189 58 S C -0.261 174.343 174.600 0.005 0.000 1.420 58 S CA 0.358 58.562 58.200 0.007 0.000 1.591 58 S CB -0.482 62.723 63.200 0.009 0.000 0.525 58 S HN 0.664 nan 8.310 nan 0.000 0.388 59 T N 2.063 116.620 114.554 0.006 0.000 4.096 59 T HA 0.228 4.577 4.350 -0.001 0.000 0.336 59 T C -2.084 172.618 174.700 0.003 0.000 0.820 59 T CA -0.752 61.350 62.100 0.004 0.000 0.986 59 T CB 0.327 69.197 68.868 0.004 0.000 1.077 59 T HN 0.459 nan 8.240 nan 0.000 0.466 60 D N 2.143 122.545 120.400 0.002 0.000 3.302 60 D HA 0.008 4.647 4.640 -0.001 0.000 0.169 60 D C 1.041 177.340 176.300 -0.000 0.000 1.008 60 D CA 0.556 54.557 54.000 0.001 0.000 0.662 60 D CB -0.028 40.773 40.800 0.000 0.000 1.090 60 D HN 0.524 nan 8.370 nan 0.000 0.500 61 V N 1.698 121.612 119.914 -0.001 0.000 2.842 61 V HA -0.336 3.784 4.120 -0.001 0.000 0.162 61 V C 2.042 178.132 176.094 -0.006 0.000 2.474 61 V CA 1.138 63.436 62.300 -0.003 0.000 2.101 61 V CB -0.682 31.139 31.823 -0.005 0.000 0.986 61 V HN 0.926 nan 8.190 nan 0.000 0.491 62 I N -1.196 119.368 120.570 -0.010 0.000 4.054 62 I HA -0.346 3.824 4.170 -0.001 0.000 0.121 62 I C 1.481 177.587 176.117 -0.018 0.000 0.419 62 I CA 1.974 63.264 61.300 -0.017 0.000 1.233 62 I CB -1.339 36.651 38.000 -0.017 0.000 1.090 62 I HN 1.015 nan 8.210 nan 0.000 0.191 63 S N 0.267 115.962 115.700 -0.008 0.000 2.549 63 S HA 0.338 4.808 4.470 -0.001 0.000 0.225 63 S C 1.200 175.807 174.600 0.012 0.000 1.039 63 S CA 0.076 58.275 58.200 -0.001 0.000 0.942 63 S CB -0.095 63.106 63.200 0.001 0.000 0.881 63 S HN 0.662 nan 8.310 nan 0.000 0.503 64 I N -0.515 120.061 120.570 0.010 0.000 3.616 64 I HA 0.506 4.676 4.170 -0.001 0.000 0.306 64 I C 1.429 177.560 176.117 0.024 0.000 1.232 64 I CA 0.153 61.463 61.300 0.017 0.000 1.182 64 I CB -0.306 37.701 38.000 0.012 0.000 1.007 64 I HN 0.277 nan 8.210 nan 0.000 0.479 65 A N 0.903 123.736 122.820 0.022 0.000 2.167 65 A HA 0.183 4.502 4.320 -0.001 0.000 0.208 65 A C 2.052 179.674 177.584 0.064 0.000 1.198 65 A CA 0.136 52.187 52.037 0.024 0.000 0.863 65 A CB 0.001 18.992 19.000 -0.014 0.000 0.904 65 A HN 0.493 nan 8.150 nan 0.000 0.484 66 E N -0.450 119.789 120.200 0.065 0.000 2.166 66 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 66 E C 1.642 178.325 176.600 0.139 0.000 0.967 66 E CA 0.354 56.830 56.400 0.127 0.000 0.840 66 E CB 0.012 29.755 29.700 0.072 0.000 0.795 66 E HN 0.375 nan 8.360 nan 0.000 0.470 67 E N 1.601 121.848 120.200 0.077 0.000 2.150 67 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 67 E C 1.718 178.352 176.600 0.055 0.000 0.985 67 E CA 1.063 57.495 56.400 0.053 0.000 0.814 67 E CB 0.157 29.876 29.700 0.031 0.000 0.752 67 E HN 0.466 nan 8.360 nan 0.000 0.466 68 E N -1.036 119.208 120.200 0.073 0.000 2.478 68 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 68 E C 1.837 178.505 176.600 0.113 0.000 1.045 68 E CA -0.004 56.436 56.400 0.067 0.000 0.868 68 E CB -0.394 29.340 29.700 0.055 0.000 0.885 68 E HN 0.110 nan 8.360 nan 0.000 0.505 69 F N 2.755 122.697 119.950 -0.014 0.000 2.187 69 F HA 0.103 4.630 4.527 -0.001 0.000 0.295 69 F C 2.094 177.883 175.800 -0.017 0.000 1.091 69 F CA 0.878 58.868 58.000 -0.017 0.000 1.308 69 F CB 0.004 38.992 39.000 -0.020 0.000 1.030 69 F HN -0.176 nan 8.300 nan 0.000 0.487 70 R N 0.101 120.546 120.500 -0.093 0.000 2.088 70 R HA -0.199 4.141 4.340 -0.001 0.000 0.232 70 R C 2.167 178.369 176.300 -0.164 0.000 1.136 70 R CA 1.720 57.712 56.100 -0.180 0.000 0.926 70 R CB -0.836 29.428 30.300 -0.060 0.000 0.837 70 R HN 0.097 nan 8.270 nan 0.000 0.429 71 R N 1.097 121.547 120.500 -0.082 0.000 2.421 71 R HA -0.054 4.285 4.340 -0.001 0.000 0.208 71 R C 0.287 176.540 176.300 -0.078 0.000 1.103 71 R CA 0.720 56.781 56.100 -0.065 0.000 1.065 71 R CB -0.813 29.469 30.300 -0.030 0.000 0.839 71 R HN 0.513 nan 8.270 nan 0.000 0.480 72 G N 0.553 109.276 108.800 -0.129 0.000 2.424 72 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.290 72 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.290 72 G C 0.599 175.470 174.900 -0.047 0.000 0.912 72 G CA 0.615 45.643 45.100 -0.120 0.000 1.142 72 G HN 0.456 nan 8.290 nan 0.000 0.501 73 V N -1.152 118.753 119.914 -0.016 0.000 2.795 73 V HA 0.425 4.544 4.120 -0.001 0.000 0.243 73 V C 1.320 177.424 176.094 0.016 0.000 1.069 73 V CA 0.967 63.266 62.300 -0.001 0.000 1.089 73 V CB -0.283 31.542 31.823 0.003 0.000 0.756 73 V HN 0.650 nan 8.190 nan 0.000 0.471 74 L N 0.379 121.625 121.223 0.038 0.000 2.499 74 L HA 0.421 4.761 4.340 -0.001 0.000 0.273 74 L C -1.903 174.992 176.870 0.041 0.000 1.195 74 L CA -1.148 53.720 54.840 0.047 0.000 0.882 74 L CB -1.314 40.790 42.059 0.076 0.000 1.133 74 L HN 0.068 nan 8.230 nan 0.000 0.483 75 P HA 0.162 nan 4.420 nan 0.000 0.258 75 P C -0.038 177.277 177.300 0.025 0.000 1.403 75 P CA 0.067 63.180 63.100 0.021 0.000 0.826 75 P CB -0.088 31.620 31.700 0.014 0.000 1.414 76 I N -0.082 120.510 120.570 0.038 0.000 2.664 76 I HA -0.001 4.168 4.170 -0.001 0.000 0.284 76 I C 0.503 176.641 176.117 0.035 0.000 1.154 76 I CA 0.715 62.036 61.300 0.035 0.000 1.402 76 I CB -0.070 37.957 38.000 0.045 0.000 1.395 76 I HN -0.121 nan 8.210 nan 0.000 0.545 77 T N 7.370 121.937 114.554 0.022 0.000 2.824 77 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 77 T C -0.111 174.597 174.700 0.014 0.000 0.995 77 T CA -0.394 61.716 62.100 0.018 0.000 1.009 77 T CB 1.238 70.113 68.868 0.011 0.000 0.955 77 T HN 0.170 nan 8.240 nan 0.000 0.452 78 I N 2.923 123.500 120.570 0.011 0.000 2.385 78 I HA 0.408 4.578 4.170 -0.001 0.000 0.294 78 I C 0.648 176.765 176.117 0.001 0.000 0.988 78 I CA -0.329 60.973 61.300 0.005 0.000 1.265 78 I CB 1.001 39.000 38.000 -0.001 0.000 1.388 78 I HN 0.295 nan 8.210 nan 0.000 0.480 79 R N 5.659 126.160 120.500 0.002 0.000 2.360 79 R HA 0.503 4.843 4.340 -0.001 0.000 0.318 79 R C -0.710 175.593 176.300 0.005 0.000 0.950 79 R CA -0.754 55.349 56.100 0.004 0.000 0.837 79 R CB 1.301 31.604 30.300 0.006 0.000 1.165 79 R HN 0.476 nan 8.270 nan 0.000 0.458 80 R N 3.636 124.140 120.500 0.007 0.000 2.346 80 R HA 0.169 4.509 4.340 -0.001 0.000 0.309 80 R C -0.302 176.011 176.300 0.023 0.000 1.119 80 R CA -0.561 55.547 56.100 0.013 0.000 1.112 80 R CB 0.954 31.261 30.300 0.011 0.000 1.132 80 R HN 0.451 nan 8.270 nan 0.000 0.538 81 R N 3.737 124.249 120.500 0.021 0.000 2.248 81 R HA 0.203 4.543 4.340 -0.001 0.000 0.337 81 R C 0.219 176.538 176.300 0.032 0.000 1.085 81 R CA -0.344 55.770 56.100 0.024 0.000 0.934 81 R CB -0.001 30.310 30.300 0.018 0.000 1.034 81 R HN 0.331 nan 8.270 nan 0.000 0.465 82 L N 1.153 122.401 121.223 0.042 0.000 2.488 82 L HA 0.512 4.852 4.340 -0.001 0.000 0.249 82 L C -1.285 175.611 176.870 0.043 0.000 1.151 82 L CA -2.184 52.688 54.840 0.053 0.000 0.806 82 L CB 0.011 42.115 42.059 0.075 0.000 1.261 82 L HN 0.255 nan 8.230 nan 0.000 0.484 83 P HA -0.096 nan 4.420 nan 0.000 0.226 83 P C 0.758 178.079 177.300 0.035 0.000 1.153 83 P CA 0.930 64.050 63.100 0.034 0.000 0.777 83 P CB 0.012 31.730 31.700 0.031 0.000 0.794 84 N N 0.136 118.863 118.700 0.045 0.000 2.348 84 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 84 N C 1.708 177.238 175.510 0.034 0.000 1.019 84 N CA 1.879 54.955 53.050 0.044 0.000 0.880 84 N CB -0.444 38.075 38.487 0.053 0.000 0.965 84 N HN 0.315 nan 8.380 nan 0.000 0.437 85 G N -0.407 108.412 108.800 0.031 0.000 2.258 85 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.233 85 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.233 85 G C 0.194 175.109 174.900 0.025 0.000 1.006 85 G CA 0.139 45.254 45.100 0.025 0.000 0.620 85 G HN 0.300 nan 8.290 nan 0.000 0.511 86 K N 0.631 121.048 120.400 0.030 0.000 2.322 86 K HA 0.594 4.913 4.320 -0.001 0.000 0.283 86 K C 0.121 176.737 176.600 0.028 0.000 1.042 86 K CA -0.231 56.073 56.287 0.028 0.000 0.958 86 K CB 0.589 33.109 32.500 0.033 0.000 0.984 86 K HN 0.202 nan 8.250 nan 0.000 0.473 87 I N 5.713 126.296 120.570 0.022 0.000 2.316 87 I HA 0.152 4.322 4.170 -0.001 0.000 0.286 87 I C -0.378 175.749 176.117 0.018 0.000 1.107 87 I CA -0.246 61.065 61.300 0.019 0.000 1.219 87 I CB 0.019 38.028 38.000 0.015 0.000 1.455 87 I HN 0.349 nan 8.210 nan 0.000 0.498 88 I N 6.762 127.345 120.570 0.021 0.000 2.598 88 I HA 0.113 4.283 4.170 -0.001 0.000 0.284 88 I C 0.106 176.229 176.117 0.009 0.000 1.140 88 I CA -0.120 61.190 61.300 0.017 0.000 1.420 88 I CB -0.020 37.993 38.000 0.021 0.000 1.387 88 I HN 0.391 nan 8.210 nan 0.000 0.553 89 L N 6.591 127.818 121.223 0.007 0.000 2.404 89 L HA 0.671 5.010 4.340 -0.001 0.000 0.272 89 L C -0.826 176.044 176.870 0.000 0.000 0.980 89 L CA -0.802 54.040 54.840 0.003 0.000 0.836 89 L CB 1.535 43.597 42.059 0.005 0.000 1.238 89 L HN 0.310 nan 8.230 nan 0.000 0.408 90 L N 1.556 122.776 121.223 -0.004 0.000 2.307 90 L HA 0.586 4.926 4.340 -0.001 0.000 0.282 90 L C 1.367 178.236 176.870 -0.001 0.000 1.051 90 L CA -0.404 54.432 54.840 -0.007 0.000 0.804 90 L CB 1.638 43.687 42.059 -0.017 0.000 1.197 90 L HN 0.915 nan 8.230 nan 0.000 0.431 91 S N 4.234 119.932 115.700 -0.002 0.000 2.336 91 S HA 0.068 4.538 4.470 -0.001 0.000 0.214 91 S C 0.643 175.248 174.600 0.007 0.000 1.032 91 S CA 0.780 58.981 58.200 0.002 0.000 1.001 91 S CB 0.002 63.201 63.200 -0.003 0.000 0.953 91 S HN 0.752 nan 8.310 nan 0.000 0.430 92 L N 0.000 121.220 121.223 -0.004 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 92 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 92 L CB 0.000 42.090 42.059 0.052 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502