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 2qrr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIPEDYQARL QPNRVEGSYP LVRXEFTGAT VDAPLXSQIS RKYNIDVSIL DATA SEQUENCE SSDLDYAGGV KFGXXVAELF GNEQDDSAAI EYLRENNVKV EVLGYVL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 I N 1.945 122.518 120.570 0.005 0.000 2.466 3 I HA 0.547 4.752 4.170 0.058 0.000 0.289 3 I C -2.618 173.524 176.117 0.041 0.000 1.026 3 I CA -2.461 58.844 61.300 0.007 0.000 1.078 3 I CB 1.141 39.149 38.000 0.013 0.000 1.249 3 I HN 0.296 nan 8.210 nan 0.000 0.429 4 P HA 0.095 nan 4.420 nan 0.000 0.266 4 P C 0.909 178.296 177.300 0.144 0.000 1.195 4 P CA -0.124 63.044 63.100 0.113 0.000 0.768 4 P CB 0.644 32.448 31.700 0.174 0.000 0.838 5 E N 1.795 122.053 120.200 0.097 0.000 2.204 5 E HA -0.242 4.142 4.350 0.058 0.000 0.195 5 E C 0.290 176.928 176.600 0.064 0.000 0.990 5 E CA 1.496 57.939 56.400 0.070 0.000 0.821 5 E CB -0.465 29.262 29.700 0.044 0.000 0.750 5 E HN 0.469 nan 8.360 nan 0.000 0.477 6 D N -0.049 120.391 120.400 0.066 0.000 2.234 6 D HA -0.155 4.520 4.640 0.058 0.000 0.205 6 D C 1.416 177.669 176.300 -0.079 0.000 0.962 6 D CA 0.748 54.738 54.000 -0.016 0.000 0.855 6 D CB -0.462 40.306 40.800 -0.052 0.000 0.951 6 D HN 0.293 nan 8.370 nan 0.000 0.500 7 Y N 1.113 121.426 120.300 0.022 0.000 2.243 7 Y HA -0.058 4.525 4.550 0.055 0.000 0.293 7 Y C 2.541 178.449 175.900 0.014 0.000 1.124 7 Y CA 1.007 59.119 58.100 0.021 0.000 1.159 7 Y CB -0.301 38.168 38.460 0.015 0.000 1.008 7 Y HN -0.091 nan 8.280 nan 0.000 0.527 8 Q N -0.126 119.767 119.800 0.155 0.000 2.062 8 Q HA -0.304 4.071 4.340 0.058 0.000 0.209 8 Q C 2.525 178.556 176.000 0.051 0.000 0.996 8 Q CA 1.861 57.714 55.803 0.083 0.000 0.859 8 Q CB -0.537 28.238 28.738 0.062 0.000 0.920 8 Q HN 0.541 nan 8.270 nan 0.000 0.415 9 A N 0.828 123.667 122.820 0.033 0.000 2.024 9 A HA -0.176 4.178 4.320 0.058 0.000 0.220 9 A C 1.827 179.418 177.584 0.011 0.000 1.164 9 A CA 1.280 53.326 52.037 0.015 0.000 0.643 9 A CB -0.241 18.760 19.000 0.001 0.000 0.806 9 A HN 0.209 nan 8.150 nan 0.000 0.451 10 R N -1.791 118.714 120.500 0.009 0.000 2.362 10 R HA 0.225 4.600 4.340 0.058 0.000 0.227 10 R C -0.527 175.800 176.300 0.045 0.000 0.905 10 R CA -0.377 55.729 56.100 0.009 0.000 1.067 10 R CB -0.001 30.278 30.300 -0.035 0.000 1.078 10 R HN 0.379 nan 8.270 nan 0.000 0.516 11 L N 2.605 123.862 121.223 0.057 0.000 2.313 11 L HA 0.092 4.467 4.340 0.058 0.000 0.282 11 L C -0.300 176.606 176.870 0.060 0.000 1.092 11 L CA 0.424 55.303 54.840 0.065 0.000 0.831 11 L CB 0.833 42.925 42.059 0.056 0.000 1.159 11 L HN 0.026 nan 8.230 nan 0.000 0.442 12 Q N 5.880 125.732 119.800 0.087 0.000 2.301 12 Q HA 0.416 4.791 4.340 0.058 0.000 0.267 12 Q C -2.037 174.048 176.000 0.142 0.000 1.035 12 Q CA -1.932 53.929 55.803 0.096 0.000 0.856 12 Q CB 1.207 30.004 28.738 0.099 0.000 1.337 12 Q HN 0.395 nan 8.270 nan 0.000 0.450 13 P HA -0.101 nan 4.420 nan 0.000 0.219 13 P C -0.312 177.131 177.300 0.238 0.000 1.150 13 P CA 1.260 64.438 63.100 0.131 0.000 0.814 13 P CB 0.388 32.131 31.700 0.071 0.000 0.787 14 N N -0.754 118.042 118.700 0.161 0.000 2.328 14 N HA 0.202 4.976 4.740 0.058 0.000 0.299 14 N C -0.409 174.960 175.510 -0.236 0.000 1.179 14 N CA -0.732 52.323 53.050 0.008 0.000 0.793 14 N CB 1.485 39.940 38.487 -0.054 0.000 1.366 14 N HN -0.147 nan 8.380 nan 0.000 0.493 15 R N 1.247 121.295 120.500 -0.753 0.000 2.296 15 R HA 0.251 4.625 4.340 0.058 0.000 0.323 15 R C -0.264 175.808 176.300 -0.380 0.000 1.067 15 R CA -0.330 55.222 56.100 -0.914 0.000 0.946 15 R CB -0.063 29.562 30.300 -1.125 0.000 0.991 15 R HN 0.450 nan 8.270 nan 0.000 0.448 16 V N 1.023 120.791 119.914 -0.245 0.000 2.994 16 V HA 0.425 4.580 4.120 0.058 0.000 0.318 16 V C -0.197 175.802 176.094 -0.157 0.000 1.085 16 V CA -1.220 60.988 62.300 -0.154 0.000 0.998 16 V CB 1.627 33.396 31.823 -0.089 0.000 1.063 16 V HN 0.680 nan 8.190 nan 0.000 0.447 17 E N 1.662 121.791 120.200 -0.118 0.000 2.558 17 E HA 0.363 4.748 4.350 0.058 0.000 0.255 17 E C 1.155 177.685 176.600 -0.117 0.000 0.968 17 E CA 1.738 58.072 56.400 -0.109 0.000 0.939 17 E CB -0.023 29.636 29.700 -0.068 0.000 0.921 17 E HN 1.808 nan 8.360 nan 0.000 0.477 18 G N 3.032 111.732 108.800 -0.166 0.000 2.157 18 G HA2 -0.267 3.728 3.960 0.058 0.000 0.248 18 G HA3 -0.267 3.728 3.960 0.058 0.000 0.248 18 G C 0.165 174.899 174.900 -0.276 0.000 0.979 18 G CA 0.492 45.495 45.100 -0.162 0.000 0.650 18 G HN 1.022 nan 8.290 nan 0.000 0.529 19 S N -0.798 114.681 115.700 -0.370 0.000 2.681 19 S HA 0.885 5.390 4.470 0.058 0.000 0.299 19 S C -0.682 173.555 174.600 -0.605 0.000 1.113 19 S CA -0.857 57.163 58.200 -0.300 0.000 1.013 19 S CB 2.190 65.354 63.200 -0.060 0.000 1.076 19 S HN 0.576 nan 8.310 nan 0.000 0.534 20 Y N -0.125 120.211 120.300 0.060 0.000 2.524 20 Y HA 0.556 5.120 4.550 0.024 0.000 0.347 20 Y C -2.622 173.284 175.900 0.010 0.000 1.005 20 Y CA -2.492 55.600 58.100 -0.014 0.000 1.025 20 Y CB 1.847 40.098 38.460 -0.348 0.000 1.275 20 Y HN 0.499 nan 8.280 nan 0.000 0.460 21 P HA 0.082 nan 4.420 nan 0.000 0.271 21 P C -0.864 176.335 177.300 -0.168 0.000 1.220 21 P CA -0.047 62.958 63.100 -0.159 0.000 0.768 21 P CB 1.098 32.744 31.700 -0.090 0.000 0.848 22 L N 5.802 126.888 121.223 -0.228 0.000 2.272 22 L HA 0.375 4.749 4.340 0.058 0.000 0.289 22 L C -0.288 176.480 176.870 -0.170 0.000 1.032 22 L CA -0.566 54.178 54.840 -0.161 0.000 0.810 22 L CB 1.091 43.085 42.059 -0.109 0.000 1.205 22 L HN 0.234 nan 8.230 nan 0.000 0.422 23 V N 2.945 122.784 119.914 -0.125 0.000 2.815 23 V HA 0.737 4.892 4.120 0.058 0.000 0.314 23 V C -0.231 175.821 176.094 -0.070 0.000 1.064 23 V CA -0.872 61.369 62.300 -0.098 0.000 0.952 23 V CB 1.723 33.501 31.823 -0.074 0.000 1.020 23 V HN 0.934 nan 8.190 nan 0.000 0.439 27 F N 1.376 121.351 119.950 0.042 0.000 2.482 27 F HA 0.568 5.129 4.527 0.056 0.000 0.331 27 F C 0.726 176.580 175.800 0.089 0.000 1.115 27 F CA -0.264 57.768 58.000 0.054 0.000 0.955 27 F CB 2.107 41.138 39.000 0.051 0.000 1.136 27 F HN 0.399 nan 8.300 nan 0.000 0.452 28 T N -1.701 112.978 114.554 0.208 0.000 2.716 28 T HA 0.480 4.865 4.350 0.058 0.000 0.286 28 T C 0.881 175.649 174.700 0.114 0.000 1.052 28 T CA -0.357 61.831 62.100 0.148 0.000 1.024 28 T CB 1.299 70.201 68.868 0.057 0.000 1.349 28 T HN 0.577 nan 8.240 nan 0.000 0.525 29 G N -0.615 108.215 108.800 0.050 0.000 2.679 29 G HA2 0.274 4.269 3.960 0.058 0.000 0.212 29 G HA3 0.274 4.269 3.960 0.058 0.000 0.212 29 G C 1.307 176.218 174.900 0.020 0.000 1.137 29 G CA 0.549 45.663 45.100 0.023 0.000 0.787 29 G HN 1.094 nan 8.290 nan 0.000 0.534 30 A N -0.053 122.777 122.820 0.016 0.000 2.072 30 A HA 0.264 4.619 4.320 0.058 0.000 0.216 30 A C 1.466 179.056 177.584 0.010 0.000 1.156 30 A CA 0.548 52.588 52.037 0.005 0.000 0.701 30 A CB -0.183 18.811 19.000 -0.010 0.000 0.816 30 A HN 0.206 nan 8.150 nan 0.000 0.458 31 T N 1.206 115.780 114.554 0.033 0.000 2.928 31 T HA 0.295 4.680 4.350 0.058 0.000 0.305 31 T C 0.295 175.029 174.700 0.058 0.000 1.035 31 T CA -0.117 62.007 62.100 0.040 0.000 1.145 31 T CB 0.834 69.769 68.868 0.113 0.000 0.963 31 T HN 0.082 nan 8.240 nan 0.000 0.545 32 V N 3.504 123.436 119.914 0.031 0.000 2.694 32 V HA -0.035 4.119 4.120 0.058 0.000 0.306 32 V C 0.956 177.098 176.094 0.079 0.000 1.054 32 V CA -0.053 62.268 62.300 0.035 0.000 1.161 32 V CB 0.479 32.300 31.823 -0.003 0.000 0.916 32 V HN 0.830 nan 8.190 nan 0.000 0.490 33 D N 4.090 124.535 120.400 0.075 0.000 2.416 33 D HA 0.501 5.176 4.640 0.058 0.000 0.240 33 D C -0.051 176.300 176.300 0.085 0.000 1.250 33 D CA 0.523 54.578 54.000 0.092 0.000 0.967 33 D CB 0.105 40.955 40.800 0.084 0.000 1.059 33 D HN 0.826 nan 8.370 nan 0.000 0.512 34 A N 3.836 126.717 122.820 0.102 0.000 2.612 34 A HA 0.567 4.922 4.320 0.058 0.000 0.293 34 A C -2.696 174.957 177.584 0.115 0.000 1.075 34 A CA -1.151 50.946 52.037 0.100 0.000 0.680 34 A CB 1.492 20.556 19.000 0.107 0.000 1.279 34 A HN 0.345 nan 8.150 nan 0.000 0.411 35 P HA 0.310 nan 4.420 nan 0.000 0.237 35 P C -0.232 177.150 177.300 0.138 0.000 1.788 35 P CA 0.110 63.265 63.100 0.092 0.000 1.061 35 P CB -0.419 31.318 31.700 0.061 0.000 1.967 39 Q N 1.562 121.398 119.800 0.061 0.000 2.079 39 Q HA 0.002 4.377 4.340 0.058 0.000 0.200 39 Q C 2.172 178.120 176.000 -0.087 0.000 0.974 39 Q CA 1.939 57.741 55.803 -0.003 0.000 0.840 39 Q CB -0.458 28.330 28.738 0.083 0.000 0.898 39 Q HN 0.823 nan 8.270 nan 0.000 0.430 40 I N -2.315 118.270 120.570 0.026 0.000 2.546 40 I HA -0.105 4.100 4.170 0.058 0.000 0.255 40 I C 1.919 178.086 176.117 0.083 0.000 1.163 40 I CA 0.875 62.238 61.300 0.104 0.000 1.457 40 I CB -0.173 37.959 38.000 0.220 0.000 1.092 40 I HN -0.094 nan 8.210 nan 0.000 0.434 41 S N 1.113 116.843 115.700 0.049 0.000 2.368 41 S HA -0.074 4.431 4.470 0.058 0.000 0.225 41 S C 2.140 176.736 174.600 -0.005 0.000 1.030 41 S CA 1.344 59.566 58.200 0.037 0.000 0.999 41 S CB -0.259 62.960 63.200 0.031 0.000 0.844 41 S HN 0.508 nan 8.310 nan 0.000 0.459 42 R N 0.741 121.211 120.500 -0.049 0.000 2.066 42 R HA 0.155 4.530 4.340 0.058 0.000 0.224 42 R C 2.337 178.537 176.300 -0.167 0.000 1.122 42 R CA 0.847 56.895 56.100 -0.086 0.000 0.974 42 R CB -0.089 30.161 30.300 -0.084 0.000 0.871 42 R HN 0.240 nan 8.270 nan 0.000 0.435 43 K N -0.580 119.637 120.400 -0.305 0.000 2.103 43 K HA -0.091 4.264 4.320 0.058 0.000 0.204 43 K C 0.705 176.874 176.600 -0.718 0.000 1.052 43 K CA 1.206 57.131 56.287 -0.604 0.000 0.945 43 K CB 0.227 32.126 32.500 -1.001 0.000 0.722 43 K HN 0.206 nan 8.250 nan 0.000 0.443 44 Y N -0.323 119.927 120.300 -0.083 0.000 2.612 44 Y HA 0.176 4.758 4.550 0.053 0.000 0.250 44 Y C 0.029 175.924 175.900 -0.008 0.000 1.175 44 Y CA -1.004 57.070 58.100 -0.043 0.000 1.205 44 Y CB 0.002 38.436 38.460 -0.044 0.000 1.201 44 Y HN 0.049 nan 8.280 nan 0.000 0.532 45 N N 1.163 119.900 118.700 0.062 0.000 2.716 45 N HA -0.186 4.588 4.740 0.058 0.000 0.250 45 N C -1.029 174.535 175.510 0.090 0.000 1.033 45 N CA 0.300 53.383 53.050 0.056 0.000 0.727 45 N CB -0.929 37.584 38.487 0.044 0.000 0.950 45 N HN 0.153 nan 8.380 nan 0.000 0.541 46 I N 0.328 120.965 120.570 0.111 0.000 2.395 46 I HA 0.173 4.378 4.170 0.058 0.000 0.289 46 I C 0.376 176.554 176.117 0.101 0.000 1.023 46 I CA -0.203 61.170 61.300 0.122 0.000 1.350 46 I CB 0.896 38.976 38.000 0.133 0.000 1.409 46 I HN 0.122 nan 8.210 nan 0.000 0.507 47 D N 6.019 126.491 120.400 0.120 0.000 2.347 47 D HA 0.200 4.875 4.640 0.058 0.000 0.235 47 D C -0.270 176.133 176.300 0.173 0.000 1.149 47 D CA -0.176 53.890 54.000 0.111 0.000 0.850 47 D CB 1.739 42.575 40.800 0.058 0.000 1.061 47 D HN 0.091 nan 8.370 nan 0.000 0.487 48 V N 2.508 122.494 119.914 0.120 0.000 2.339 48 V HA 0.085 4.239 4.120 0.058 0.000 0.261 48 V C 0.794 176.958 176.094 0.116 0.000 1.058 48 V CA -0.387 61.980 62.300 0.112 0.000 0.897 48 V CB 0.953 32.827 31.823 0.086 0.000 1.052 48 V HN 0.423 nan 8.190 nan 0.000 0.480 49 S N 6.741 122.543 115.700 0.171 0.000 2.473 49 S HA 0.479 4.984 4.470 0.058 0.000 0.312 49 S C -0.108 174.537 174.600 0.075 0.000 1.087 49 S CA -0.602 57.700 58.200 0.171 0.000 1.077 49 S CB -0.385 63.052 63.200 0.394 0.000 1.065 49 S HN 0.541 nan 8.310 nan 0.000 0.510 50 I N 6.442 127.036 120.570 0.040 0.000 2.471 50 I HA 0.108 4.313 4.170 0.058 0.000 0.286 50 I C 1.067 177.169 176.117 -0.025 0.000 1.079 50 I CA -0.132 61.169 61.300 0.001 0.000 1.398 50 I CB 0.863 38.863 38.000 0.001 0.000 1.403 50 I HN 0.619 nan 8.210 nan 0.000 0.530 51 L N 4.540 125.716 121.223 -0.078 0.000 2.269 51 L HA 0.168 4.542 4.340 0.058 0.000 0.200 51 L C 0.716 177.542 176.870 -0.074 0.000 1.069 51 L CA 0.486 55.254 54.840 -0.120 0.000 0.804 51 L CB -0.131 41.760 42.059 -0.280 0.000 0.987 51 L HN 0.769 nan 8.230 nan 0.000 0.468 52 S N -1.853 113.808 115.700 -0.065 0.000 2.550 52 S HA 0.627 5.132 4.470 0.058 0.000 0.270 52 S C -0.792 173.788 174.600 -0.033 0.000 1.145 52 S CA -0.634 57.540 58.200 -0.043 0.000 0.852 52 S CB 2.614 65.789 63.200 -0.042 0.000 1.119 52 S HN -0.005 nan 8.310 nan 0.000 0.465 53 S N 0.201 115.880 115.700 -0.034 0.000 2.550 53 S HA 0.657 5.162 4.470 0.058 0.000 0.270 53 S C -2.559 172.012 174.600 -0.048 0.000 1.145 53 S CA -0.459 57.718 58.200 -0.039 0.000 0.852 53 S CB 1.879 65.044 63.200 -0.059 0.000 1.119 53 S HN 0.831 nan 8.310 nan 0.000 0.465 54 D N 3.215 123.582 120.400 -0.055 0.000 2.364 54 D HA 0.399 5.073 4.640 0.058 0.000 0.251 54 D C -1.341 174.884 176.300 -0.124 0.000 1.282 54 D CA -0.058 53.897 54.000 -0.075 0.000 0.927 54 D CB 0.364 41.137 40.800 -0.044 0.000 1.267 54 D HN 0.492 nan 8.370 nan 0.000 0.531 55 L N 1.803 122.921 121.223 -0.174 0.000 2.346 55 L HA 0.602 4.976 4.340 0.058 0.000 0.274 55 L C -0.255 176.427 176.870 -0.314 0.000 1.007 55 L CA -0.802 53.881 54.840 -0.262 0.000 0.818 55 L CB 2.192 44.096 42.059 -0.259 0.000 1.284 55 L HN 0.157 nan 8.230 nan 0.000 0.424 56 D N 0.388 120.476 120.400 -0.519 0.000 2.552 56 D HA 0.353 5.028 4.640 0.058 0.000 0.239 56 D C -1.900 174.216 176.300 -0.306 0.000 1.139 56 D CA -0.274 53.450 54.000 -0.460 0.000 0.914 56 D CB 2.227 42.623 40.800 -0.673 0.000 1.461 56 D HN 0.313 nan 8.370 nan 0.000 0.462 57 Y N 0.924 121.133 120.300 -0.151 0.000 2.329 57 Y HA 0.649 5.233 4.550 0.057 0.000 0.328 57 Y C -1.532 174.433 175.900 0.108 0.000 0.992 57 Y CA -0.411 57.697 58.100 0.015 0.000 1.151 57 Y CB 1.125 39.578 38.460 -0.010 0.000 1.150 57 Y HN 0.516 nan 8.280 nan 0.000 0.450 58 A N 3.087 125.923 122.820 0.027 0.000 2.574 58 A HA 0.580 4.935 4.320 0.058 0.000 0.297 58 A C 0.459 178.009 177.584 -0.058 0.000 1.062 58 A CA -0.464 51.632 52.037 0.098 0.000 0.686 58 A CB 0.892 20.020 19.000 0.213 0.000 1.285 58 A HN 1.790 nan 8.150 nan 0.000 0.403 59 G N 0.066 108.856 108.800 -0.017 0.000 2.321 59 G HA2 0.178 4.172 3.960 0.058 0.000 0.287 59 G HA3 0.178 4.172 3.960 0.058 0.000 0.287 59 G C 1.743 176.574 174.900 -0.116 0.000 1.018 59 G CA 1.612 46.683 45.100 -0.049 0.000 0.855 59 G HN 2.931 nan 8.290 nan 0.000 0.507 60 G N -3.436 105.250 108.800 -0.190 0.000 2.148 60 G HA2 0.019 4.014 3.960 0.058 0.000 0.254 60 G HA3 0.019 4.014 3.960 0.058 0.000 0.254 60 G C 0.254 174.916 174.900 -0.397 0.000 0.981 60 G CA 0.605 45.581 45.100 -0.208 0.000 0.670 60 G HN 1.697 nan 8.290 nan 0.000 0.528 61 V N 0.485 120.063 119.914 -0.561 0.000 2.656 61 V HA 0.600 4.754 4.120 0.058 0.000 0.307 61 V C 0.247 176.179 176.094 -0.270 0.000 1.051 61 V CA -1.059 61.056 62.300 -0.307 0.000 0.893 61 V CB 2.049 33.785 31.823 -0.144 0.000 0.999 61 V HN 0.336 nan 8.190 nan 0.000 0.426 62 K N 5.040 125.418 120.400 -0.036 0.000 2.211 62 K HA 0.680 5.035 4.320 0.058 0.000 0.275 62 K C -1.428 175.327 176.600 0.260 0.000 1.024 62 K CA -0.273 56.090 56.287 0.126 0.000 0.887 62 K CB 1.076 33.685 32.500 0.181 0.000 1.084 62 K HN 0.646 nan 8.250 nan 0.000 0.463 63 F N 0.313 120.272 119.950 0.015 0.000 2.631 63 F HA 0.770 5.331 4.527 0.058 0.000 0.308 63 F C -0.366 175.472 175.800 0.064 0.000 1.097 63 F CA -0.483 57.553 58.000 0.061 0.000 0.952 63 F CB 1.613 40.625 39.000 0.020 0.000 1.307 63 F HN 0.732 nan 8.300 nan 0.000 0.450 68 A N 3.256 126.033 122.820 -0.072 0.000 2.574 68 A HA 0.872 5.227 4.320 0.058 0.000 0.297 68 A C -1.061 176.467 177.584 -0.094 0.000 1.062 68 A CA -0.565 51.434 52.037 -0.064 0.000 0.686 68 A CB 2.015 21.015 19.000 -0.001 0.000 1.285 68 A HN 0.899 nan 8.150 nan 0.000 0.403 69 E N 1.586 121.729 120.200 -0.095 0.000 2.197 69 E HA 0.572 4.957 4.350 0.058 0.000 0.281 69 E C -1.344 175.139 176.600 -0.195 0.000 0.995 69 E CA -0.489 55.806 56.400 -0.176 0.000 0.808 69 E CB 0.782 30.362 29.700 -0.200 0.000 1.093 69 E HN 0.577 nan 8.360 nan 0.000 0.394 70 L N 5.629 126.731 121.223 -0.202 0.000 2.264 70 L HA 0.364 4.738 4.340 0.058 0.000 0.287 70 L C -0.800 175.987 176.870 -0.138 0.000 1.039 70 L CA -0.650 54.144 54.840 -0.077 0.000 0.829 70 L CB 0.274 42.334 42.059 0.001 0.000 1.211 70 L HN 0.554 nan 8.230 nan 0.000 0.427 71 F N 2.160 122.071 119.950 -0.064 0.000 2.391 71 F HA 0.689 5.242 4.527 0.043 0.000 0.359 71 F C 0.967 176.751 175.800 -0.026 0.000 1.122 71 F CA -0.069 57.793 58.000 -0.231 0.000 1.120 71 F CB 1.624 40.397 39.000 -0.379 0.000 1.142 71 F HN 0.534 nan 8.300 nan 0.000 0.483 72 G N 2.572 111.538 108.800 0.276 0.000 2.427 72 G HA2 0.281 4.276 3.960 0.058 0.000 0.306 72 G HA3 0.281 4.276 3.960 0.058 0.000 0.306 72 G C -1.706 173.359 174.900 0.276 0.000 1.280 72 G CA -1.132 44.107 45.100 0.232 0.000 0.837 72 G HN 0.588 nan 8.290 nan 0.000 0.482 73 N N -0.632 118.178 118.700 0.184 0.000 2.447 73 N HA 0.337 5.112 4.740 0.058 0.000 0.271 73 N C 0.904 176.479 175.510 0.107 0.000 1.226 73 N CA -0.027 53.111 53.050 0.146 0.000 0.980 73 N CB 1.505 40.054 38.487 0.104 0.000 1.206 73 N HN 0.678 nan 8.380 nan 0.000 0.558 74 E N -0.810 119.427 120.200 0.062 0.000 2.077 74 E HA -0.337 4.047 4.350 0.058 0.000 0.193 74 E C 1.540 178.160 176.600 0.033 0.000 0.989 74 E CA 1.119 57.541 56.400 0.036 0.000 0.800 74 E CB 0.007 29.703 29.700 -0.007 0.000 0.746 74 E HN 0.745 nan 8.360 nan 0.000 0.452 75 Q N 0.169 119.989 119.800 0.034 0.000 2.050 75 Q HA -0.206 4.169 4.340 0.058 0.000 0.202 75 Q C 1.476 177.493 176.000 0.028 0.000 0.980 75 Q CA 1.994 57.814 55.803 0.029 0.000 0.840 75 Q CB 0.055 28.817 28.738 0.039 0.000 0.898 75 Q HN 0.249 nan 8.270 nan 0.000 0.424 76 D N 0.659 121.095 120.400 0.060 0.000 2.117 76 D HA -0.149 4.526 4.640 0.058 0.000 0.198 76 D C 1.504 177.806 176.300 0.003 0.000 0.982 76 D CA 1.630 55.678 54.000 0.079 0.000 0.828 76 D CB -0.363 40.521 40.800 0.139 0.000 0.967 76 D HN 0.595 nan 8.370 nan 0.000 0.464 77 D N -0.046 120.376 120.400 0.037 0.000 2.144 77 D HA -0.075 4.600 4.640 0.058 0.000 0.200 77 D C 1.721 178.002 176.300 -0.032 0.000 0.978 77 D CA 1.143 55.155 54.000 0.021 0.000 0.833 77 D CB -0.372 40.477 40.800 0.082 0.000 0.961 77 D HN -0.069 nan 8.370 nan 0.000 0.470 78 S N 0.241 115.927 115.700 -0.024 0.000 2.368 78 S HA -0.103 4.402 4.470 0.058 0.000 0.225 78 S C 2.214 176.743 174.600 -0.119 0.000 1.030 78 S CA 1.196 59.371 58.200 -0.042 0.000 0.999 78 S CB -0.640 62.550 63.200 -0.016 0.000 0.844 78 S HN 0.555 nan 8.310 nan 0.000 0.459 79 A N 1.529 124.230 122.820 -0.200 0.000 1.933 79 A HA 0.097 4.452 4.320 0.058 0.000 0.218 79 A C 2.342 179.507 177.584 -0.699 0.000 1.175 79 A CA 1.731 53.533 52.037 -0.391 0.000 0.628 79 A CB -1.023 17.720 19.000 -0.430 0.000 0.814 79 A HN 0.521 nan 8.150 nan 0.000 0.444 80 A N -0.211 122.184 122.820 -0.708 0.000 1.898 80 A HA -0.011 4.344 4.320 0.058 0.000 0.216 80 A C 2.105 179.611 177.584 -0.130 0.000 1.181 80 A CA 1.391 53.126 52.037 -0.503 0.000 0.620 80 A CB -0.548 18.348 19.000 -0.173 0.000 0.819 80 A HN 0.476 nan 8.150 nan 0.000 0.442 81 I N 0.003 120.512 120.570 -0.102 0.000 2.226 81 I HA -0.268 3.937 4.170 0.058 0.000 0.245 81 I C 2.618 178.714 176.117 -0.034 0.000 1.100 81 I CA 1.693 62.968 61.300 -0.042 0.000 1.374 81 I CB -0.308 37.670 38.000 -0.037 0.000 1.057 81 I HN 0.604 nan 8.210 nan 0.000 0.413 82 E N 1.134 121.302 120.200 -0.053 0.000 2.070 82 E HA -0.336 4.048 4.350 0.058 0.000 0.197 82 E C 2.344 178.952 176.600 0.015 0.000 1.004 82 E CA 1.844 58.227 56.400 -0.027 0.000 0.805 82 E CB -0.534 29.145 29.700 -0.036 0.000 0.744 82 E HN 0.560 nan 8.360 nan 0.000 0.451 83 Y N 1.430 121.673 120.300 -0.095 0.000 2.128 83 Y HA -0.193 4.394 4.550 0.060 0.000 0.284 83 Y C 2.294 178.198 175.900 0.007 0.000 1.154 83 Y CA 1.951 60.049 58.100 -0.003 0.000 1.149 83 Y CB -0.261 38.246 38.460 0.078 0.000 0.976 83 Y HN 0.023 nan 8.280 nan 0.000 0.505 84 L N -0.331 120.952 121.223 0.100 0.000 2.046 84 L HA -0.230 4.145 4.340 0.058 0.000 0.208 84 L C 2.586 179.395 176.870 -0.102 0.000 1.077 84 L CA 1.587 56.423 54.840 -0.006 0.000 0.747 84 L CB -0.547 41.523 42.059 0.018 0.000 0.896 84 L HN 0.136 nan 8.230 nan 0.000 0.432 85 R N -0.109 120.343 120.500 -0.081 0.000 2.096 85 R HA -0.206 4.169 4.340 0.058 0.000 0.235 85 R C 2.213 178.452 176.300 -0.101 0.000 1.127 85 R CA 1.373 57.419 56.100 -0.090 0.000 0.968 85 R CB -0.233 30.028 30.300 -0.064 0.000 0.861 85 R HN 0.227 nan 8.270 nan 0.000 0.440 86 E N 1.005 121.134 120.200 -0.117 0.000 2.204 86 E HA -0.131 4.254 4.350 0.058 0.000 0.195 86 E C 0.887 177.388 176.600 -0.165 0.000 0.990 86 E CA 1.209 57.531 56.400 -0.130 0.000 0.821 86 E CB -0.064 29.555 29.700 -0.135 0.000 0.750 86 E HN 0.212 nan 8.360 nan 0.000 0.477 87 N N 0.882 119.450 118.700 -0.219 0.000 2.313 87 N HA 0.014 4.788 4.740 0.058 0.000 0.207 87 N C -0.555 174.885 175.510 -0.116 0.000 1.141 87 N CA 0.327 53.266 53.050 -0.186 0.000 0.830 87 N CB 0.166 38.502 38.487 -0.252 0.000 1.008 87 N HN 0.144 nan 8.380 nan 0.000 0.481 88 N N -0.044 118.589 118.700 -0.112 0.000 2.747 88 N HA -0.140 4.635 4.740 0.058 0.000 0.249 88 N C -0.706 174.720 175.510 -0.140 0.000 1.107 88 N CA 0.398 53.389 53.050 -0.099 0.000 0.707 88 N CB -1.733 36.716 38.487 -0.063 0.000 1.054 88 N HN 0.019 nan 8.380 nan 0.000 0.555 89 V N 0.752 120.545 119.914 -0.202 0.000 2.498 89 V HA 0.124 4.278 4.120 0.058 0.000 0.279 89 V C 1.060 177.006 176.094 -0.247 0.000 1.048 89 V CA -0.433 61.656 62.300 -0.353 0.000 0.967 89 V CB 1.559 33.109 31.823 -0.454 0.000 0.988 89 V HN 0.012 nan 8.190 nan 0.000 0.473 90 K N 3.649 123.908 120.400 -0.234 0.000 2.312 90 K HA 0.466 4.821 4.320 0.058 0.000 0.287 90 K C -0.921 175.588 176.600 -0.153 0.000 1.062 90 K CA -0.285 55.912 56.287 -0.150 0.000 0.934 90 K CB 1.480 33.916 32.500 -0.107 0.000 1.027 90 K HN 0.453 nan 8.250 nan 0.000 0.478 91 V N 3.839 123.684 119.914 -0.114 0.000 2.409 91 V HA 0.173 4.328 4.120 0.058 0.000 0.291 91 V C -0.361 175.689 176.094 -0.072 0.000 1.020 91 V CA -0.823 61.419 62.300 -0.096 0.000 0.848 91 V CB 1.481 33.254 31.823 -0.083 0.000 0.990 91 V HN 0.702 nan 8.190 nan 0.000 0.430 92 E N 3.353 123.512 120.200 -0.068 0.000 2.134 92 E HA 0.414 4.799 4.350 0.058 0.000 0.278 92 E C -0.908 175.643 176.600 -0.082 0.000 0.959 92 E CA -0.582 55.780 56.400 -0.063 0.000 0.783 92 E CB 2.190 31.858 29.700 -0.053 0.000 1.095 92 E HN 0.462 nan 8.360 nan 0.000 0.399 93 V N 5.978 125.837 119.914 -0.091 0.000 2.370 93 V HA 0.001 4.156 4.120 0.058 0.000 0.257 93 V C 1.175 177.164 176.094 -0.175 0.000 1.064 93 V CA 0.222 62.430 62.300 -0.155 0.000 0.975 93 V CB 0.034 31.768 31.823 -0.149 0.000 1.067 93 V HN 0.757 nan 8.190 nan 0.000 0.485 94 L N 4.201 125.317 121.223 -0.178 0.000 2.217 94 L HA 0.322 4.696 4.340 0.058 0.000 0.211 94 L C 1.246 178.019 176.870 -0.161 0.000 1.107 94 L CA 1.190 55.952 54.840 -0.130 0.000 0.783 94 L CB -0.360 41.641 42.059 -0.097 0.000 0.919 94 L HN 0.827 nan 8.230 nan 0.000 0.442 95 G N -2.240 106.364 108.800 -0.325 0.000 2.343 95 G HA2 0.214 4.208 3.960 0.058 0.000 0.289 95 G HA3 0.214 4.208 3.960 0.058 0.000 0.289 95 G C -2.079 172.434 174.900 -0.644 0.000 1.295 95 G CA -0.846 44.050 45.100 -0.340 0.000 0.869 95 G HN -0.181 nan 8.290 nan 0.000 0.522 96 Y N -0.778 119.520 120.300 -0.002 0.000 2.364 96 Y HA 0.589 5.172 4.550 0.056 0.000 0.340 96 Y C 0.356 176.262 175.900 0.010 0.000 0.975 96 Y CA -0.876 57.218 58.100 -0.010 0.000 1.089 96 Y CB 2.513 40.948 38.460 -0.041 0.000 1.192 96 Y HN 0.326 nan 8.280 nan 0.000 0.454 97 V N 5.464 125.460 119.914 0.137 0.000 2.364 97 V HA 0.264 4.419 4.120 0.058 0.000 0.272 97 V C -0.221 175.946 176.094 0.121 0.000 1.036 97 V CA -0.412 61.967 62.300 0.131 0.000 0.880 97 V CB 0.893 32.825 31.823 0.181 0.000 0.991 97 V HN 0.592 nan 8.190 nan 0.000 0.460 98 L N 0.000 121.272 121.223 0.082 0.000 2.949 98 L HA 0.000 4.375 4.340 0.058 0.000 0.249 98 L CA 0.000 54.876 54.840 0.059 0.000 0.813 98 L CB 0.000 42.077 42.059 0.030 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502