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 2ge8_1_I DATA FIRST_RESID 7 DATA SEQUENCE RRYCKRTIPP GYKVDQVFGP RTKGKEGNFG DDKMNEEGIK DGRVTAMLNL DATA SEQUENCE VPSSHACLFG SRVTPKLQPD GLHLKFEFTT VVPRDDPQFD NYVKICDQCV DATA SEQUENCE DGVGTRP 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.301 176.300 0.001 0.000 0.893 7 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 7 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 8 R N 0.920 121.429 120.500 0.016 0.000 2.522 8 R HA -0.040 4.300 4.340 -0.000 0.000 0.284 8 R C 0.795 177.153 176.300 0.096 0.000 1.032 8 R CA 0.186 56.321 56.100 0.058 0.000 1.049 8 R CB 0.039 30.366 30.300 0.046 0.000 0.956 8 R HN 0.523 nan 8.270 nan 0.000 0.422 9 Y N 3.001 123.306 120.300 0.010 0.000 2.038 9 Y HA -0.436 4.114 4.550 -0.000 0.000 0.266 9 Y C 2.388 178.357 175.900 0.114 0.000 1.220 9 Y CA 2.243 60.376 58.100 0.055 0.000 1.107 9 Y CB -0.496 38.003 38.460 0.065 0.000 0.932 9 Y HN 0.836 nan 8.280 nan 0.000 0.500 10 C N -0.497 118.883 119.300 0.132 0.000 2.466 10 C HA 0.090 4.550 4.460 -0.000 0.000 0.283 10 C C 1.702 176.673 174.990 -0.032 0.000 1.472 10 C CA 0.591 59.630 59.018 0.034 0.000 1.765 10 C CB -0.756 27.029 27.740 0.075 0.000 1.724 10 C HN 0.394 nan 8.230 nan 0.000 0.560 11 K N 0.261 120.648 120.400 -0.021 0.000 2.438 11 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 11 K C 0.400 176.977 176.600 -0.037 0.000 1.081 11 K CA -0.112 56.153 56.287 -0.037 0.000 1.053 11 K CB 0.068 32.547 32.500 -0.035 0.000 0.908 11 K HN 0.593 nan 8.250 nan 0.000 0.556 12 R N 1.844 122.316 120.500 -0.048 0.000 2.678 12 R HA 0.009 4.349 4.340 -0.000 0.000 0.264 12 R C 0.690 177.006 176.300 0.027 0.000 0.995 12 R CA 0.912 56.953 56.100 -0.099 0.000 1.098 12 R CB 0.007 30.110 30.300 -0.328 0.000 0.949 12 R HN 0.140 nan 8.270 nan 0.000 0.422 13 T N -1.242 113.286 114.554 -0.043 0.000 2.865 13 T HA 0.577 4.927 4.350 -0.000 0.000 0.294 13 T C -0.082 174.580 174.700 -0.064 0.000 1.119 13 T CA -0.967 61.144 62.100 0.018 0.000 1.007 13 T CB 1.194 70.046 68.868 -0.028 0.000 1.225 13 T HN 0.372 nan 8.240 nan 0.000 0.515 14 I N 2.874 123.444 120.570 -0.000 0.000 2.321 14 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 14 I C -2.081 173.984 176.117 -0.086 0.000 0.998 14 I CA -2.103 59.167 61.300 -0.050 0.000 1.227 14 I CB 1.527 39.579 38.000 0.087 0.000 1.368 14 I HN 0.539 nan 8.210 nan 0.000 0.466 15 P HA 0.457 nan 4.420 nan 0.000 0.283 15 P C -2.679 174.629 177.300 0.013 0.000 1.271 15 P CA -2.278 60.745 63.100 -0.128 0.000 0.841 15 P CB 0.050 31.601 31.700 -0.248 0.000 1.122 16 P HA -0.025 nan 4.420 nan 0.000 0.265 16 P C 1.081 178.482 177.300 0.168 0.000 1.167 16 P CA 1.865 65.015 63.100 0.084 0.000 0.760 16 P CB -0.275 31.458 31.700 0.055 0.000 0.783 17 G N 0.512 109.395 108.800 0.139 0.000 2.189 17 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 17 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 17 G C -0.228 174.752 174.900 0.133 0.000 0.975 17 G CA -0.173 44.997 45.100 0.118 0.000 0.644 17 G HN 0.429 nan 8.290 nan 0.000 0.537 18 Y N 0.870 121.173 120.300 0.005 0.000 2.352 18 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 18 Y C 1.219 177.130 175.900 0.018 0.000 1.166 18 Y CA -0.700 57.402 58.100 0.003 0.000 1.182 18 Y CB 0.919 39.373 38.460 -0.010 0.000 1.216 18 Y HN 0.053 nan 8.280 nan 0.000 0.474 19 K N 0.671 121.141 120.400 0.117 0.000 2.132 19 K HA 0.181 4.501 4.320 -0.000 0.000 0.240 19 K C 0.667 177.364 176.600 0.162 0.000 1.036 19 K CA -0.265 56.087 56.287 0.108 0.000 0.888 19 K CB 0.656 33.188 32.500 0.053 0.000 1.071 19 K HN 0.450 nan 8.250 nan 0.000 0.502 20 V N 1.037 121.045 119.914 0.157 0.000 2.379 20 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 20 V C 1.728 177.942 176.094 0.200 0.000 1.035 20 V CA 1.923 64.354 62.300 0.219 0.000 1.035 20 V CB -0.507 31.446 31.823 0.217 0.000 0.673 20 V HN 0.903 nan 8.190 nan 0.000 0.457 21 D N -0.299 120.187 120.400 0.144 0.000 2.378 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 21 D C 1.758 178.108 176.300 0.083 0.000 1.012 21 D CA 0.782 54.853 54.000 0.120 0.000 0.905 21 D CB -0.093 40.760 40.800 0.088 0.000 0.895 21 D HN 0.499 nan 8.370 nan 0.000 0.532 22 Q N -0.304 119.542 119.800 0.076 0.000 2.269 22 Q HA 0.041 4.381 4.340 -0.000 0.000 0.201 22 Q C 1.951 177.969 176.000 0.030 0.000 0.946 22 Q CA 0.636 56.476 55.803 0.061 0.000 0.877 22 Q CB 0.739 29.525 28.738 0.080 0.000 0.963 22 Q HN 0.227 nan 8.270 nan 0.000 0.472 23 V N -1.366 118.518 119.914 -0.050 0.000 2.743 23 V HA 0.026 4.146 4.120 -0.000 0.000 0.237 23 V C 0.822 176.610 176.094 -0.509 0.000 1.113 23 V CA 0.973 63.039 62.300 -0.389 0.000 1.141 23 V CB 0.007 31.422 31.823 -0.681 0.000 0.873 23 V HN 0.189 nan 8.190 nan 0.000 0.486 24 F N 0.883 120.889 119.950 0.093 0.000 2.668 24 F HA 0.669 5.196 4.527 -0.000 0.000 0.301 24 F C 1.215 177.134 175.800 0.198 0.000 1.106 24 F CA 0.254 58.356 58.000 0.171 0.000 1.289 24 F CB 0.220 39.253 39.000 0.055 0.000 1.006 24 F HN 0.298 nan 8.300 nan 0.000 0.535 25 G N 1.573 110.516 108.800 0.238 0.000 2.829 25 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.628 25 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.628 25 G C -2.835 172.158 174.900 0.156 0.000 1.412 25 G CA -1.459 43.742 45.100 0.168 0.000 0.864 25 G HN -0.019 nan 8.290 nan 0.000 0.544 26 P HA 0.103 nan 4.420 nan 0.000 0.261 26 P C 0.236 177.591 177.300 0.091 0.000 1.183 26 P CA 0.148 63.299 63.100 0.085 0.000 0.761 26 P CB 0.369 32.105 31.700 0.060 0.000 0.785 27 R N 2.118 122.668 120.500 0.083 0.000 2.640 27 R HA 0.190 4.530 4.340 -0.000 0.000 0.270 27 R C 1.118 177.453 176.300 0.057 0.000 1.024 27 R CA 0.470 56.616 56.100 0.076 0.000 1.085 27 R CB -0.508 29.826 30.300 0.057 0.000 0.963 27 R HN 0.562 nan 8.270 nan 0.000 0.426 28 T N -1.121 113.468 114.554 0.059 0.000 2.883 28 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 28 T C -0.291 174.428 174.700 0.032 0.000 1.041 28 T CA -1.010 61.117 62.100 0.045 0.000 1.007 28 T CB 2.126 71.025 68.868 0.053 0.000 1.220 28 T HN 0.280 nan 8.240 nan 0.000 0.552 29 K N 0.290 120.706 120.400 0.026 0.000 2.450 29 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 29 K C 0.527 177.141 176.600 0.023 0.000 0.953 29 K CA -0.436 55.862 56.287 0.018 0.000 0.844 29 K CB 1.467 33.974 32.500 0.010 0.000 1.103 29 K HN 1.181 nan 8.250 nan 0.000 0.429 30 G N 2.886 111.702 108.800 0.026 0.000 2.198 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 30 G C -0.240 174.682 174.900 0.036 0.000 1.025 30 G CA 0.601 45.719 45.100 0.029 0.000 0.769 30 G HN 0.539 nan 8.290 nan 0.000 0.507 31 K N -0.849 119.578 120.400 0.045 0.000 2.469 31 K HA 0.438 4.758 4.320 -0.000 0.000 0.268 31 K C 0.006 176.646 176.600 0.066 0.000 1.027 31 K CA -1.032 55.285 56.287 0.050 0.000 0.893 31 K CB 1.562 34.089 32.500 0.046 0.000 1.460 31 K HN 0.166 nan 8.250 nan 0.000 0.449 32 E N 0.254 120.496 120.200 0.071 0.000 2.502 32 E HA 0.038 4.388 4.350 -0.000 0.000 0.261 32 E C 0.196 176.860 176.600 0.107 0.000 0.974 32 E CA 1.209 57.664 56.400 0.091 0.000 0.936 32 E CB 0.254 30.011 29.700 0.096 0.000 0.926 32 E HN 0.788 nan 8.360 nan 0.000 0.459 33 G N 3.250 112.122 108.800 0.120 0.000 2.289 33 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 33 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 33 G C 0.321 175.291 174.900 0.116 0.000 1.089 33 G CA 0.420 45.601 45.100 0.135 0.000 0.939 33 G HN 0.664 nan 8.290 nan 0.000 0.499 34 N N -0.703 118.067 118.700 0.116 0.000 2.227 34 N HA 0.147 4.886 4.740 -0.000 0.000 0.196 34 N C 0.486 176.053 175.510 0.096 0.000 1.142 34 N CA -0.463 52.641 53.050 0.089 0.000 0.887 34 N CB 0.273 38.802 38.487 0.069 0.000 1.022 34 N HN 0.419 nan 8.380 nan 0.000 0.500 35 F N 1.944 121.897 119.950 0.006 0.000 2.413 35 F HA 0.532 5.059 4.527 -0.000 0.000 0.359 35 F C 0.557 176.360 175.800 0.005 0.000 1.122 35 F CA 0.466 58.464 58.000 -0.003 0.000 1.160 35 F CB 0.154 39.140 39.000 -0.023 0.000 1.146 35 F HN 0.289 nan 8.300 nan 0.000 0.514 36 G N 4.503 113.168 108.800 -0.225 0.000 2.326 36 G HA2 0.116 4.076 3.960 -0.000 0.000 0.299 36 G HA3 0.116 4.076 3.960 -0.000 0.000 0.299 36 G C -1.311 173.523 174.900 -0.110 0.000 1.643 36 G CA -0.664 44.376 45.100 -0.100 0.000 0.916 36 G HN 0.694 nan 8.290 nan 0.000 0.700 37 D N 1.037 121.372 120.400 -0.108 0.000 2.105 37 D HA 0.258 4.898 4.640 -0.000 0.000 0.277 37 D C 0.809 177.096 176.300 -0.022 0.000 1.144 37 D CA 0.646 54.605 54.000 -0.068 0.000 1.004 37 D CB 0.650 41.410 40.800 -0.068 0.000 1.150 37 D HN 0.182 nan 8.370 nan 0.000 0.494 38 D N -1.726 118.666 120.400 -0.013 0.000 2.262 38 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 38 D C 1.795 178.101 176.300 0.011 0.000 0.964 38 D CA 0.615 54.617 54.000 0.003 0.000 0.875 38 D CB -0.137 40.663 40.800 0.000 0.000 0.996 38 D HN 0.476 nan 8.370 nan 0.000 0.497 39 K N 0.712 121.115 120.400 0.006 0.000 2.211 39 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 39 K C 2.002 178.618 176.600 0.027 0.000 1.050 39 K CA 0.817 57.112 56.287 0.013 0.000 0.945 39 K CB 0.003 32.507 32.500 0.008 0.000 0.732 39 K HN 0.030 nan 8.250 nan 0.000 0.451 40 M N 0.660 120.277 119.600 0.028 0.000 2.248 40 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 40 M C 1.614 177.957 176.300 0.072 0.000 1.079 40 M CA 1.393 56.727 55.300 0.055 0.000 1.150 40 M CB -0.056 32.578 32.600 0.058 0.000 1.366 40 M HN 0.200 nan 8.290 nan 0.000 0.433 41 N N 0.110 118.847 118.700 0.061 0.000 2.575 41 N HA -0.110 4.630 4.740 -0.000 0.000 0.192 41 N C 0.639 176.185 175.510 0.059 0.000 1.200 41 N CA 0.603 53.696 53.050 0.072 0.000 0.897 41 N CB 0.269 38.793 38.487 0.061 0.000 0.990 41 N HN 0.567 nan 8.380 nan 0.000 0.449 42 E N -0.654 119.575 120.200 0.049 0.000 2.414 42 E HA 0.085 4.435 4.350 -0.000 0.000 0.208 42 E C 0.807 177.432 176.600 0.041 0.000 0.820 42 E CA 0.045 56.467 56.400 0.036 0.000 1.143 42 E CB 0.450 30.164 29.700 0.023 0.000 1.150 42 E HN 0.308 nan 8.360 nan 0.000 0.540 43 E N 0.557 120.786 120.200 0.048 0.000 2.447 43 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 43 E C 1.093 177.732 176.600 0.065 0.000 1.028 43 E CA 0.321 56.751 56.400 0.049 0.000 0.876 43 E CB 0.691 30.417 29.700 0.043 0.000 0.885 43 E HN 0.244 nan 8.360 nan 0.000 0.500 44 G N 2.602 111.451 108.800 0.083 0.000 2.634 44 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.309 44 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.309 44 G C 0.995 175.944 174.900 0.082 0.000 1.265 44 G CA 0.659 45.819 45.100 0.099 0.000 0.998 44 G HN 0.369 nan 8.290 nan 0.000 0.551 45 I N -1.204 119.410 120.570 0.073 0.000 2.916 45 I HA 0.087 4.257 4.170 -0.000 0.000 0.267 45 I C 2.317 178.462 176.117 0.046 0.000 1.263 45 I CA 1.857 63.189 61.300 0.053 0.000 1.471 45 I CB -0.357 37.667 38.000 0.040 0.000 1.089 45 I HN 0.193 nan 8.210 nan 0.000 0.468 46 K N 1.313 121.742 120.400 0.049 0.000 2.097 46 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 46 K C 0.589 177.211 176.600 0.038 0.000 1.050 46 K CA 0.768 57.078 56.287 0.039 0.000 0.938 46 K CB -0.527 31.996 32.500 0.039 0.000 0.718 46 K HN 0.427 nan 8.250 nan 0.000 0.442 47 D N 0.159 120.587 120.400 0.045 0.000 2.434 47 D HA -0.014 4.626 4.640 -0.000 0.000 0.252 47 D C 0.927 177.256 176.300 0.048 0.000 1.185 47 D CA 0.238 54.266 54.000 0.046 0.000 0.886 47 D CB 1.115 41.949 40.800 0.056 0.000 1.148 47 D HN 0.196 nan 8.370 nan 0.000 0.483 48 G N 4.043 112.867 108.800 0.041 0.000 2.650 48 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 48 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 48 G C 1.516 176.447 174.900 0.051 0.000 1.136 48 G CA -0.008 45.115 45.100 0.038 0.000 0.789 48 G HN 0.496 nan 8.290 nan 0.000 0.536 49 R N -0.023 120.516 120.500 0.066 0.000 2.096 49 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 49 R C 2.537 178.911 176.300 0.124 0.000 1.127 49 R CA 0.995 57.154 56.100 0.099 0.000 0.968 49 R CB -0.531 29.832 30.300 0.106 0.000 0.861 49 R HN 0.277 nan 8.270 nan 0.000 0.440 50 V N 0.927 120.904 119.914 0.106 0.000 2.252 50 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 50 V C 2.190 178.308 176.094 0.040 0.000 1.056 50 V CA 2.438 64.783 62.300 0.074 0.000 1.022 50 V CB -0.781 31.080 31.823 0.063 0.000 0.641 50 V HN 0.411 nan 8.190 nan 0.000 0.445 51 T N 0.095 114.674 114.554 0.042 0.000 2.803 51 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 51 T C 1.966 176.696 174.700 0.049 0.000 1.052 51 T CA 1.586 63.705 62.100 0.031 0.000 1.136 51 T CB -0.384 68.502 68.868 0.029 0.000 0.864 51 T HN 0.597 nan 8.240 nan 0.000 0.467 52 A N 1.589 124.460 122.820 0.085 0.000 1.855 52 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 52 A C 2.252 179.956 177.584 0.200 0.000 1.195 52 A CA 1.036 53.168 52.037 0.158 0.000 0.610 52 A CB -0.528 18.565 19.000 0.154 0.000 0.837 52 A HN 0.249 nan 8.150 nan 0.000 0.444 53 M N -0.024 119.658 119.600 0.136 0.000 2.202 53 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 53 M C 1.937 178.174 176.300 -0.106 0.000 1.063 53 M CA 1.135 56.441 55.300 0.010 0.000 1.097 53 M CB -1.442 31.136 32.600 -0.038 0.000 1.382 53 M HN 0.378 nan 8.290 nan 0.000 0.413 54 L N -0.183 120.999 121.223 -0.069 0.000 2.353 54 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 54 L C 1.847 178.666 176.870 -0.085 0.000 1.133 54 L CA 0.536 55.317 54.840 -0.099 0.000 0.798 54 L CB -0.739 41.278 42.059 -0.071 0.000 0.922 54 L HN 0.346 nan 8.230 nan 0.000 0.445 55 N N 0.038 118.713 118.700 -0.041 0.000 2.459 55 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 55 N C 1.580 177.033 175.510 -0.095 0.000 1.046 55 N CA 0.953 53.986 53.050 -0.030 0.000 0.904 55 N CB 0.195 38.721 38.487 0.066 0.000 0.964 55 N HN 0.423 nan 8.380 nan 0.000 0.444 56 L N 0.300 121.420 121.223 -0.172 0.000 2.585 56 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 56 L C 0.270 177.057 176.870 -0.139 0.000 1.113 56 L CA -0.000 54.724 54.840 -0.193 0.000 0.876 56 L CB 0.344 42.206 42.059 -0.327 0.000 1.072 56 L HN -0.205 nan 8.230 nan 0.000 0.468 57 V N 2.949 122.756 119.914 -0.177 0.000 2.508 57 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 57 V C -1.585 174.335 176.094 -0.290 0.000 1.041 57 V CA -1.356 60.809 62.300 -0.225 0.000 1.016 57 V CB 0.505 32.190 31.823 -0.229 0.000 0.984 57 V HN 0.091 nan 8.190 nan 0.000 0.478 58 P HA 0.107 nan 4.420 nan 0.000 0.269 58 P C -0.043 177.013 177.300 -0.405 0.000 1.209 58 P CA -0.102 62.579 63.100 -0.698 0.000 0.776 58 P CB 0.521 31.334 31.700 -1.478 0.000 0.876 59 S N 0.588 116.119 115.700 -0.281 0.000 2.584 59 S HA 0.041 4.511 4.470 -0.000 0.000 0.270 59 S C 1.698 176.195 174.600 -0.173 0.000 1.346 59 S CA 0.078 58.179 58.200 -0.165 0.000 1.018 59 S CB 0.117 63.271 63.200 -0.077 0.000 0.899 59 S HN 0.613 nan 8.310 nan 0.000 0.542 60 S N 0.777 116.407 115.700 -0.116 0.000 2.378 60 S HA -0.336 4.134 4.470 -0.000 0.000 0.229 60 S C 1.646 176.173 174.600 -0.123 0.000 1.052 60 S CA 1.779 59.888 58.200 -0.152 0.000 1.084 60 S CB -1.543 61.596 63.200 -0.101 0.000 0.950 60 S HN 0.852 nan 8.310 nan 0.000 0.440 61 H N 1.395 120.423 119.070 -0.070 0.000 2.421 61 H HA 0.046 4.602 4.556 -0.000 0.000 0.298 61 H C 2.568 177.954 175.328 0.097 0.000 1.087 61 H CA 1.414 57.499 56.048 0.062 0.000 1.330 61 H CB -0.326 29.509 29.762 0.122 0.000 1.388 61 H HN 0.666 nan 8.280 nan 0.000 0.526 62 A N 0.031 122.909 122.820 0.098 0.000 1.975 62 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 62 A C 2.612 180.158 177.584 -0.064 0.000 1.170 62 A CA 0.592 52.661 52.037 0.053 0.000 0.656 62 A CB -0.970 17.983 19.000 -0.077 0.000 0.821 62 A HN 0.499 nan 8.150 nan 0.000 0.449 63 C N -0.681 118.455 119.300 -0.272 0.000 2.413 63 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 63 C C 2.433 177.393 174.990 -0.050 0.000 1.248 63 C CA 1.355 60.214 59.018 -0.265 0.000 1.742 63 C CB -1.107 26.357 27.740 -0.461 0.000 2.017 63 C HN 0.602 nan 8.230 nan 0.000 0.481 64 L N -1.005 120.128 121.223 -0.150 0.000 2.049 64 L HA 0.043 4.382 4.340 -0.000 0.000 0.203 64 L C 2.146 178.896 176.870 -0.200 0.000 1.074 64 L CA 2.105 56.817 54.840 -0.214 0.000 0.749 64 L CB -0.775 40.921 42.059 -0.604 0.000 0.907 64 L HN 0.342 nan 8.230 nan 0.000 0.439 65 F N -1.145 118.877 119.950 0.120 0.000 2.698 65 F HA 0.129 4.656 4.527 -0.000 0.000 0.295 65 F C 2.108 177.998 175.800 0.151 0.000 1.124 65 F CA 0.503 58.575 58.000 0.120 0.000 1.426 65 F CB 0.090 39.148 39.000 0.096 0.000 1.120 65 F HN 0.121 nan 8.300 nan 0.000 0.583 66 G N -1.014 108.007 108.800 0.370 0.000 3.159 66 G HA2 0.101 4.061 3.960 -0.000 0.000 0.232 66 G HA3 0.101 4.061 3.960 -0.000 0.000 0.232 66 G C 0.426 175.535 174.900 0.348 0.000 1.116 66 G CA -0.028 45.293 45.100 0.368 0.000 0.767 66 G HN 0.061 nan 8.290 nan 0.000 0.547 67 S N -0.189 115.758 115.700 0.413 0.000 2.624 67 S HA 0.361 4.831 4.470 -0.000 0.000 0.263 67 S C 0.399 175.089 174.600 0.151 0.000 1.287 67 S CA -0.558 57.836 58.200 0.322 0.000 0.990 67 S CB 1.222 64.669 63.200 0.413 0.000 0.950 67 S HN 0.376 nan 8.310 nan 0.000 0.561 68 R N 1.659 122.213 120.500 0.089 0.000 2.210 68 R HA 0.349 4.689 4.340 -0.000 0.000 0.338 68 R C -1.394 174.925 176.300 0.031 0.000 1.062 68 R CA -0.254 55.874 56.100 0.047 0.000 0.902 68 R CB 0.012 30.322 30.300 0.015 0.000 1.050 68 R HN 0.374 nan 8.270 nan 0.000 0.461 69 V N 4.322 124.230 119.914 -0.010 0.000 2.439 69 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 69 V C -0.080 175.934 176.094 -0.134 0.000 1.039 69 V CA -0.327 61.890 62.300 -0.139 0.000 0.913 69 V CB 1.741 33.472 31.823 -0.152 0.000 0.983 69 V HN 0.805 nan 8.190 nan 0.000 0.460 70 T N 6.904 121.351 114.554 -0.178 0.000 2.930 70 T HA 0.407 4.757 4.350 -0.000 0.000 0.313 70 T C -2.798 171.825 174.700 -0.128 0.000 1.019 70 T CA -1.038 60.994 62.100 -0.115 0.000 1.004 70 T CB 1.732 70.558 68.868 -0.070 0.000 0.987 70 T HN 0.471 nan 8.240 nan 0.000 0.456 71 P HA 0.492 nan 4.420 nan 0.000 0.285 71 P C -0.764 176.512 177.300 -0.041 0.000 1.259 71 P CA -0.734 62.320 63.100 -0.076 0.000 0.794 71 P CB 1.036 32.698 31.700 -0.064 0.000 0.940 72 K N 2.824 123.216 120.400 -0.014 0.000 2.463 72 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 72 K C -0.835 175.763 176.600 -0.004 0.000 0.942 72 K CA -0.629 55.646 56.287 -0.020 0.000 0.814 72 K CB 0.948 33.423 32.500 -0.042 0.000 1.122 72 K HN 0.394 nan 8.250 nan 0.000 0.425 73 L N 4.506 125.718 121.223 -0.017 0.000 2.305 73 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 73 L C 0.055 176.900 176.870 -0.041 0.000 1.085 73 L CA -0.375 54.462 54.840 -0.006 0.000 0.813 73 L CB 1.074 43.131 42.059 -0.004 0.000 1.157 73 L HN 0.527 nan 8.230 nan 0.000 0.436 74 Q N 3.255 123.037 119.800 -0.030 0.000 2.416 74 Q HA 0.375 4.715 4.340 -0.000 0.000 0.279 74 Q C -1.851 174.144 176.000 -0.007 0.000 1.101 74 Q CA -1.910 53.856 55.803 -0.062 0.000 0.830 74 Q CB 1.248 29.894 28.738 -0.153 0.000 1.402 74 Q HN 0.247 nan 8.270 nan 0.000 0.445 75 P HA -0.238 nan 4.420 nan 0.000 0.218 75 P C 0.801 178.113 177.300 0.021 0.000 1.154 75 P CA 1.894 64.995 63.100 0.002 0.000 0.872 75 P CB 0.151 31.848 31.700 -0.004 0.000 0.790 76 D N -1.610 118.815 120.400 0.041 0.000 2.347 76 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 76 D C 1.020 177.366 176.300 0.076 0.000 0.985 76 D CA 1.076 55.112 54.000 0.061 0.000 0.879 76 D CB 0.247 41.093 40.800 0.077 0.000 0.919 76 D HN 0.242 nan 8.370 nan 0.000 0.526 77 G N 0.063 108.923 108.800 0.100 0.000 2.350 77 G HA2 0.213 4.173 3.960 -0.000 0.000 0.282 77 G HA3 0.213 4.173 3.960 -0.000 0.000 0.282 77 G C -2.025 172.968 174.900 0.155 0.000 1.314 77 G CA -0.490 44.666 45.100 0.093 0.000 0.915 77 G HN 0.224 nan 8.290 nan 0.000 0.499 78 L N 1.730 123.014 121.223 0.102 0.000 2.278 78 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 78 L C 0.185 177.124 176.870 0.114 0.000 1.072 78 L CA -0.495 54.406 54.840 0.101 0.000 0.819 78 L CB -0.154 41.923 42.059 0.031 0.000 1.176 78 L HN 0.563 nan 8.230 nan 0.000 0.435 79 H N 6.806 125.858 119.070 -0.030 0.000 2.911 79 H HA 0.188 4.744 4.556 -0.000 0.000 0.273 79 H C -0.483 174.801 175.328 -0.073 0.000 1.157 79 H CA -0.540 55.488 56.048 -0.034 0.000 1.402 79 H CB 0.982 30.728 29.762 -0.028 0.000 1.463 79 H HN 0.485 nan 8.280 nan 0.000 0.475 80 L N 4.803 126.004 121.223 -0.037 0.000 2.270 80 L HA 0.173 4.513 4.340 -0.000 0.000 0.286 80 L C 0.158 176.860 176.870 -0.280 0.000 1.059 80 L CA -0.375 54.349 54.840 -0.193 0.000 0.839 80 L CB 0.476 42.404 42.059 -0.217 0.000 1.221 80 L HN 0.430 nan 8.230 nan 0.000 0.431 81 K N 4.487 124.730 120.400 -0.262 0.000 2.234 81 K HA 0.388 4.708 4.320 -0.000 0.000 0.282 81 K C -1.319 175.078 176.600 -0.339 0.000 1.039 81 K CA -0.316 55.872 56.287 -0.165 0.000 0.928 81 K CB 0.752 33.223 32.500 -0.048 0.000 1.039 81 K HN 0.234 nan 8.250 nan 0.000 0.470 82 F N 2.591 122.559 119.950 0.029 0.000 2.444 82 F HA 0.296 4.823 4.527 0.000 0.000 0.342 82 F C 0.030 175.868 175.800 0.063 0.000 1.121 82 F CA -0.668 57.355 58.000 0.038 0.000 0.997 82 F CB 1.804 40.818 39.000 0.024 0.000 1.130 82 F HN 0.444 nan 8.300 nan 0.000 0.454 83 E N 3.841 124.172 120.200 0.218 0.000 2.183 83 E HA 0.263 4.613 4.350 -0.000 0.000 0.250 83 E C -1.554 175.150 176.600 0.173 0.000 0.901 83 E CA -0.465 56.024 56.400 0.149 0.000 0.741 83 E CB 1.302 31.042 29.700 0.066 0.000 1.182 83 E HN 0.484 nan 8.360 nan 0.000 0.425 84 F N 1.703 121.685 119.950 0.054 0.000 2.507 84 F HA 0.369 4.896 4.527 -0.000 0.000 0.325 84 F C -0.559 175.243 175.800 0.003 0.000 1.116 84 F CA -0.382 57.636 58.000 0.029 0.000 0.930 84 F CB 1.809 40.817 39.000 0.013 0.000 1.146 84 F HN 0.035 nan 8.300 nan 0.000 0.447 85 T N 4.056 118.259 114.554 -0.586 0.000 2.864 85 T HA 0.248 4.598 4.350 -0.000 0.000 0.310 85 T C -0.504 173.957 174.700 -0.399 0.000 1.040 85 T CA -0.499 61.411 62.100 -0.318 0.000 0.977 85 T CB 0.843 69.563 68.868 -0.247 0.000 0.976 85 T HN 0.539 nan 8.240 nan 0.000 0.459 86 T N 3.081 117.623 114.554 -0.020 0.000 2.794 86 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 86 T C 0.338 175.029 174.700 -0.015 0.000 0.949 86 T CA -0.433 61.697 62.100 0.050 0.000 1.101 86 T CB 0.640 69.581 68.868 0.121 0.000 0.905 86 T HN 0.291 nan 8.240 nan 0.000 0.516 87 V N 4.816 124.724 119.914 -0.011 0.000 2.311 87 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 87 V C 0.095 176.222 176.094 0.054 0.000 1.022 87 V CA -0.750 61.561 62.300 0.017 0.000 0.830 87 V CB 1.205 33.030 31.823 0.003 0.000 1.012 87 V HN 0.701 nan 8.190 nan 0.000 0.452 88 V N 8.232 128.204 119.914 0.096 0.000 2.348 88 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 88 V C -1.940 174.326 176.094 0.286 0.000 1.037 88 V CA -1.634 60.772 62.300 0.177 0.000 0.872 88 V CB 1.220 33.153 31.823 0.184 0.000 1.002 88 V HN 0.735 nan 8.190 nan 0.000 0.464 89 P HA 0.229 nan 4.420 nan 0.000 0.269 89 P C 0.855 178.134 177.300 -0.035 0.000 1.209 89 P CA -0.249 62.893 63.100 0.071 0.000 0.776 89 P CB 0.694 32.420 31.700 0.043 0.000 0.876 90 R N 1.213 121.548 120.500 -0.275 0.000 2.152 90 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 90 R C 0.319 176.359 176.300 -0.433 0.000 1.117 90 R CA 1.161 56.815 56.100 -0.744 0.000 0.981 90 R CB -0.194 29.748 30.300 -0.598 0.000 0.870 90 R HN 0.578 nan 8.270 nan 0.000 0.451 91 D N 0.849 121.140 120.400 -0.182 0.000 2.413 91 D HA -0.012 4.628 4.640 -0.000 0.000 0.237 91 D C -0.237 176.059 176.300 -0.006 0.000 1.171 91 D CA 0.352 54.303 54.000 -0.081 0.000 0.839 91 D CB 0.053 40.822 40.800 -0.052 0.000 0.950 91 D HN 0.145 nan 8.370 nan 0.000 0.499 92 D N 1.112 121.541 120.400 0.048 0.000 2.274 92 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 92 D C -1.643 174.744 176.300 0.145 0.000 1.104 92 D CA -2.104 51.978 54.000 0.138 0.000 0.840 92 D CB 2.654 43.604 40.800 0.250 0.000 1.100 92 D HN -0.199 nan 8.370 nan 0.000 0.477 93 P HA -0.152 nan 4.420 nan 0.000 0.217 93 P C 0.956 178.273 177.300 0.029 0.000 1.148 93 P CA 1.072 64.203 63.100 0.052 0.000 0.834 93 P CB 0.389 32.109 31.700 0.033 0.000 0.783 94 Q N -2.755 117.057 119.800 0.020 0.000 2.408 94 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 94 Q C 1.707 177.548 176.000 -0.265 0.000 0.919 94 Q CA 0.104 55.773 55.803 -0.224 0.000 0.932 94 Q CB -0.791 27.737 28.738 -0.349 0.000 1.058 94 Q HN 0.300 nan 8.270 nan 0.000 0.517 95 F N 2.707 122.645 119.950 -0.020 0.000 2.063 95 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 95 F C 1.399 177.233 175.800 0.055 0.000 1.105 95 F CA 1.970 60.039 58.000 0.116 0.000 1.215 95 F CB 0.159 39.218 39.000 0.098 0.000 0.972 95 F HN 0.079 nan 8.300 nan 0.000 0.483 96 D N -0.529 119.928 120.400 0.096 0.000 2.183 96 D HA -0.184 4.455 4.640 -0.000 0.000 0.203 96 D C 1.930 178.160 176.300 -0.116 0.000 0.969 96 D CA 1.214 55.206 54.000 -0.012 0.000 0.842 96 D CB -0.631 40.227 40.800 0.096 0.000 0.957 96 D HN 0.550 nan 8.370 nan 0.000 0.484 97 N N -0.356 118.238 118.700 -0.176 0.000 2.171 97 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 97 N C 1.807 177.227 175.510 -0.150 0.000 1.021 97 N CA 0.396 53.334 53.050 -0.186 0.000 0.854 97 N CB 0.068 38.410 38.487 -0.242 0.000 0.994 97 N HN 0.181 nan 8.380 nan 0.000 0.426 98 Y N 0.648 120.896 120.300 -0.087 0.000 2.081 98 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 98 Y C 2.559 178.386 175.900 -0.121 0.000 1.163 98 Y CA 0.890 58.935 58.100 -0.091 0.000 1.135 98 Y CB -0.389 37.997 38.460 -0.122 0.000 0.970 98 Y HN -0.061 nan 8.280 nan 0.000 0.498 99 V N 0.357 120.213 119.914 -0.098 0.000 2.255 99 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 99 V C 2.326 178.383 176.094 -0.061 0.000 1.051 99 V CA 2.247 64.459 62.300 -0.147 0.000 1.018 99 V CB -0.618 31.024 31.823 -0.302 0.000 0.641 99 V HN 0.345 nan 8.190 nan 0.000 0.445 100 K N -0.259 120.107 120.400 -0.057 0.000 2.074 100 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 100 K C 2.003 178.588 176.600 -0.024 0.000 1.048 100 K CA 1.990 58.256 56.287 -0.035 0.000 0.926 100 K CB -0.302 32.179 32.500 -0.032 0.000 0.713 100 K HN 0.451 nan 8.250 nan 0.000 0.444 101 I N 0.617 121.194 120.570 0.011 0.000 2.142 101 I HA -0.390 3.780 4.170 -0.000 0.000 0.240 101 I C 2.516 178.618 176.117 -0.026 0.000 1.078 101 I CA 1.201 62.520 61.300 0.032 0.000 1.343 101 I CB -0.459 37.633 38.000 0.153 0.000 1.046 101 I HN 0.305 nan 8.210 nan 0.000 0.405 102 C N 0.748 120.077 119.300 0.048 0.000 2.401 102 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 102 C C 2.473 177.407 174.990 -0.094 0.000 1.233 102 C CA 0.810 59.827 59.018 -0.002 0.000 1.753 102 C CB -1.169 26.624 27.740 0.087 0.000 2.029 102 C HN 0.540 nan 8.230 nan 0.000 0.478 103 D N 0.205 120.568 120.400 -0.061 0.000 2.117 103 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 103 D C 2.226 178.472 176.300 -0.090 0.000 0.987 103 D CA 1.335 55.296 54.000 -0.064 0.000 0.829 103 D CB -0.495 40.280 40.800 -0.041 0.000 0.961 103 D HN 0.634 nan 8.370 nan 0.000 0.460 104 Q N -0.363 119.377 119.800 -0.101 0.000 2.016 104 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 104 Q C 2.407 178.293 176.000 -0.190 0.000 0.978 104 Q CA 1.398 57.133 55.803 -0.115 0.000 0.833 104 Q CB 0.032 28.715 28.738 -0.091 0.000 0.895 104 Q HN 0.287 nan 8.270 nan 0.000 0.427 105 C N -0.695 118.401 119.300 -0.339 0.000 2.568 105 C HA 0.133 4.593 4.460 -0.000 0.000 0.284 105 C C 0.827 175.449 174.990 -0.613 0.000 1.338 105 C CA -0.662 57.998 59.018 -0.596 0.000 1.724 105 C CB -0.028 27.040 27.740 -1.119 0.000 2.131 105 C HN 0.194 nan 8.230 nan 0.000 0.513 106 V N 3.701 123.256 119.914 -0.599 0.000 2.583 106 V HA 0.010 4.130 4.120 -0.000 0.000 0.302 106 V C 0.286 176.293 176.094 -0.146 0.000 1.033 106 V CA 1.281 63.425 62.300 -0.258 0.000 1.194 106 V CB -0.560 31.218 31.823 -0.075 0.000 0.879 106 V HN 0.636 nan 8.190 nan 0.000 0.482 107 D N 3.571 123.919 120.400 -0.086 0.000 2.911 107 D HA -0.181 4.459 4.640 -0.000 0.000 0.227 107 D C 1.422 177.684 176.300 -0.064 0.000 1.164 107 D CA 1.333 55.304 54.000 -0.048 0.000 0.782 107 D CB -1.115 39.670 40.800 -0.025 0.000 1.094 107 D HN 0.890 nan 8.370 nan 0.000 0.425 108 G N -0.269 108.469 108.800 -0.103 0.000 2.848 108 G HA2 0.083 4.043 3.960 -0.000 0.000 0.208 108 G HA3 0.083 4.043 3.960 -0.000 0.000 0.208 108 G C 0.847 175.715 174.900 -0.054 0.000 1.152 108 G CA 0.288 45.332 45.100 -0.094 0.000 0.789 108 G HN 0.418 nan 8.290 nan 0.000 0.531 109 V N 0.853 120.747 119.914 -0.033 0.000 2.752 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 109 V C 1.587 177.673 176.094 -0.013 0.000 1.099 109 V CA 1.884 64.177 62.300 -0.012 0.000 1.240 109 V CB 0.335 32.160 31.823 0.003 0.000 0.887 109 V HN 1.211 nan 8.190 nan 0.000 0.499 110 G N 3.446 112.241 108.800 -0.008 0.000 2.160 110 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 110 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 110 G C 0.269 175.161 174.900 -0.013 0.000 1.008 110 G CA 1.015 46.111 45.100 -0.007 0.000 0.724 110 G HN 1.917 nan 8.290 nan 0.000 0.514 111 T N -3.499 111.043 114.554 -0.018 0.000 2.778 111 T HA 0.821 5.171 4.350 -0.000 0.000 0.293 111 T C -0.663 174.023 174.700 -0.023 0.000 1.144 111 T CA 0.058 62.145 62.100 -0.022 0.000 1.010 111 T CB 2.844 71.694 68.868 -0.031 0.000 1.325 111 T HN 1.099 nan 8.240 nan 0.000 0.515 112 R N 0.492 120.979 120.500 -0.022 0.000 2.739 112 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 112 R C -2.813 173.476 176.300 -0.019 0.000 1.044 112 R CA -1.068 55.021 56.100 -0.019 0.000 0.885 112 R CB 0.962 31.255 30.300 -0.011 0.000 1.260 112 R HN 0.698 nan 8.270 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 113 P CB 0.000 31.693 31.700 -0.012 0.000 0.726