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_F DATA FIRST_RESID 8 DATA SEQUENCE RYCKRTIPPG YKVDQVFGPR TKGKEGNFGD DKMNEEGIKD GRVTAMLNLV DATA SEQUENCE PSSHACLFGS RVTPKLQPDG LHLKFEFTTV VPRDDPQFDN YVKICDQCVD DATA SEQUENCE GVGTRP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.357 176.300 0.095 0.000 0.893 8 R CA 0.000 56.138 56.100 0.064 0.000 0.921 8 R CB 0.000 30.341 30.300 0.069 0.000 0.687 9 Y N 1.520 121.833 120.300 0.021 0.000 2.114 9 Y HA -0.292 4.260 4.550 0.004 0.000 0.282 9 Y C 2.193 178.162 175.900 0.116 0.000 1.165 9 Y CA 2.124 60.256 58.100 0.054 0.000 1.148 9 Y CB -0.249 38.248 38.460 0.061 0.000 0.972 9 Y HN 0.754 nan 8.280 nan 0.000 0.504 10 C N -0.091 119.256 119.300 0.079 0.000 2.422 10 C HA 0.015 4.478 4.460 0.005 0.000 0.286 10 C C 1.861 176.805 174.990 -0.076 0.000 1.412 10 C CA 0.610 59.612 59.018 -0.027 0.000 1.786 10 C CB -0.846 26.922 27.740 0.046 0.000 1.835 10 C HN 0.346 nan 8.230 nan 0.000 0.533 11 K N 0.634 121.006 120.400 -0.046 0.000 2.358 11 K HA 0.232 4.555 4.320 0.005 0.000 0.197 11 K C 0.618 177.192 176.600 -0.042 0.000 1.025 11 K CA 0.003 56.261 56.287 -0.049 0.000 1.104 11 K CB -0.145 32.333 32.500 -0.037 0.000 0.855 11 K HN 0.624 nan 8.250 nan 0.000 0.531 12 R N 1.467 121.938 120.500 -0.048 0.000 2.679 12 R HA 0.086 4.429 4.340 0.005 0.000 0.268 12 R C 0.425 176.749 176.300 0.040 0.000 1.044 12 R CA 0.573 56.621 56.100 -0.088 0.000 1.105 12 R CB 0.410 30.530 30.300 -0.299 0.000 0.989 12 R HN 0.097 nan 8.270 nan 0.000 0.447 13 T N -1.144 113.376 114.554 -0.057 0.000 2.906 13 T HA 0.484 4.837 4.350 0.005 0.000 0.295 13 T C 0.127 174.768 174.700 -0.099 0.000 1.075 13 T CA -0.914 61.187 62.100 0.002 0.000 1.005 13 T CB 1.133 69.981 68.868 -0.033 0.000 1.136 13 T HN 0.347 nan 8.240 nan 0.000 0.498 14 I N 2.990 123.554 120.570 -0.010 0.000 2.308 14 I HA 0.283 4.456 4.170 0.005 0.000 0.293 14 I C -2.103 173.970 176.117 -0.074 0.000 1.078 14 I CA -1.996 59.273 61.300 -0.051 0.000 1.292 14 I CB 0.434 38.483 38.000 0.082 0.000 1.423 14 I HN 0.454 nan 8.210 nan 0.000 0.493 15 P HA 0.190 nan 4.420 nan 0.000 0.273 15 P C -2.526 174.822 177.300 0.080 0.000 1.250 15 P CA -1.252 61.775 63.100 -0.121 0.000 0.793 15 P CB -0.262 31.239 31.700 -0.332 0.000 1.011 16 P HA 0.147 nan 4.420 nan 0.000 0.267 16 P C 0.822 178.247 177.300 0.209 0.000 1.205 16 P CA 1.069 64.243 63.100 0.124 0.000 0.765 16 P CB 0.041 31.788 31.700 0.079 0.000 0.828 17 G N 1.530 110.421 108.800 0.152 0.000 2.232 17 G HA2 -0.228 3.734 3.960 0.005 0.000 0.226 17 G HA3 -0.228 3.734 3.960 0.005 0.000 0.226 17 G C -0.337 174.571 174.900 0.014 0.000 0.996 17 G CA -0.497 44.643 45.100 0.067 0.000 0.626 17 G HN 0.417 nan 8.290 nan 0.000 0.509 18 Y N 1.868 122.168 120.300 0.001 0.000 2.310 18 Y HA 0.611 5.163 4.550 0.004 0.000 0.326 18 Y C 1.161 177.067 175.900 0.010 0.000 1.151 18 Y CA -0.325 57.773 58.100 -0.003 0.000 1.195 18 Y CB 0.960 39.410 38.460 -0.017 0.000 1.210 18 Y HN 0.063 nan 8.280 nan 0.000 0.483 19 K N 0.884 121.367 120.400 0.139 0.000 2.102 19 K HA 0.251 4.574 4.320 0.005 0.000 0.244 19 K C 0.710 177.392 176.600 0.137 0.000 1.021 19 K CA -0.531 55.822 56.287 0.110 0.000 0.913 19 K CB 0.938 33.478 32.500 0.067 0.000 1.062 19 K HN 0.420 nan 8.250 nan 0.000 0.485 20 V N 1.557 121.552 119.914 0.135 0.000 2.307 20 V HA -0.261 3.862 4.120 0.005 0.000 0.245 20 V C 1.677 177.871 176.094 0.167 0.000 1.045 20 V CA 2.359 64.768 62.300 0.180 0.000 1.024 20 V CB -0.867 31.069 31.823 0.188 0.000 0.651 20 V HN 0.906 nan 8.190 nan 0.000 0.449 21 D N 0.271 120.748 120.400 0.129 0.000 2.265 21 D HA -0.253 4.390 4.640 0.005 0.000 0.208 21 D C 1.799 178.147 176.300 0.079 0.000 0.977 21 D CA 1.052 55.117 54.000 0.109 0.000 0.871 21 D CB -0.524 40.326 40.800 0.082 0.000 0.925 21 D HN 0.570 nan 8.370 nan 0.000 0.485 22 Q N -0.160 119.687 119.800 0.078 0.000 2.482 22 Q HA 0.099 4.442 4.340 0.005 0.000 0.209 22 Q C 1.178 177.184 176.000 0.009 0.000 0.961 22 Q CA 0.362 56.211 55.803 0.076 0.000 0.945 22 Q CB 0.677 29.503 28.738 0.146 0.000 1.012 22 Q HN 0.325 nan 8.270 nan 0.000 0.515 23 V N -1.787 118.068 119.914 -0.098 0.000 3.137 23 V HA 0.076 4.199 4.120 0.005 0.000 0.236 23 V C 0.552 176.327 176.094 -0.531 0.000 1.260 23 V CA 0.515 62.552 62.300 -0.439 0.000 1.244 23 V CB 0.314 31.700 31.823 -0.728 0.000 1.016 23 V HN 0.189 nan 8.190 nan 0.000 0.477 24 F N 1.088 121.112 119.950 0.124 0.000 2.791 24 F HA 0.646 5.177 4.527 0.005 0.000 0.308 24 F C 1.260 177.171 175.800 0.186 0.000 1.138 24 F CA 0.252 58.363 58.000 0.184 0.000 1.294 24 F CB 0.631 39.682 39.000 0.085 0.000 0.975 24 F HN 0.269 nan 8.300 nan 0.000 0.512 25 G N 1.347 110.285 108.800 0.229 0.000 2.877 25 G HA2 -0.223 3.740 3.960 0.005 0.000 0.279 25 G HA3 -0.223 3.740 3.960 0.005 0.000 0.279 25 G C -2.846 172.140 174.900 0.143 0.000 1.431 25 G CA -1.466 43.730 45.100 0.159 0.000 0.883 25 G HN 0.064 nan 8.290 nan 0.000 0.547 26 P HA 0.257 nan 4.420 nan 0.000 0.271 26 P C 0.115 177.469 177.300 0.090 0.000 1.233 26 P CA -0.252 62.896 63.100 0.080 0.000 0.789 26 P CB 0.407 32.141 31.700 0.057 0.000 0.951 27 R N 0.681 121.225 120.500 0.072 0.000 2.490 27 R HA 0.440 4.782 4.340 0.005 0.000 0.278 27 R C 0.751 177.081 176.300 0.050 0.000 1.069 27 R CA 0.038 56.178 56.100 0.067 0.000 1.080 27 R CB 0.170 30.498 30.300 0.046 0.000 1.030 27 R HN 0.606 nan 8.270 nan 0.000 0.491 28 T N -1.705 112.880 114.554 0.051 0.000 2.762 28 T HA 0.582 4.935 4.350 0.005 0.000 0.272 28 T C -0.609 174.109 174.700 0.030 0.000 0.982 28 T CA -0.864 61.261 62.100 0.042 0.000 1.013 28 T CB 2.021 70.921 68.868 0.053 0.000 1.309 28 T HN 0.381 nan 8.240 nan 0.000 0.572 29 K N -0.849 119.568 120.400 0.027 0.000 2.541 29 K HA 0.527 4.850 4.320 0.005 0.000 0.250 29 K C 0.809 177.424 176.600 0.026 0.000 0.950 29 K CA 0.089 56.388 56.287 0.020 0.000 0.805 29 K CB 0.836 33.343 32.500 0.012 0.000 1.166 29 K HN 1.176 nan 8.250 nan 0.000 0.430 30 G N 2.955 111.772 108.800 0.028 0.000 2.225 30 G HA2 -0.338 3.624 3.960 0.005 0.000 0.272 30 G HA3 -0.338 3.624 3.960 0.005 0.000 0.272 30 G C -0.191 174.731 174.900 0.037 0.000 0.996 30 G CA 1.292 46.410 45.100 0.031 0.000 0.710 30 G HN 0.519 nan 8.290 nan 0.000 0.522 31 K N -0.538 119.888 120.400 0.043 0.000 2.279 31 K HA 0.494 4.817 4.320 0.005 0.000 0.238 31 K C 0.012 176.650 176.600 0.063 0.000 1.084 31 K CA -1.014 55.302 56.287 0.049 0.000 0.885 31 K CB 1.325 33.852 32.500 0.045 0.000 1.319 31 K HN 0.205 nan 8.250 nan 0.000 0.494 32 E N 0.068 120.310 120.200 0.069 0.000 2.376 32 E HA 0.138 4.491 4.350 0.005 0.000 0.266 32 E C 0.340 176.998 176.600 0.096 0.000 1.009 32 E CA 0.719 57.170 56.400 0.085 0.000 0.902 32 E CB 0.410 30.168 29.700 0.097 0.000 0.972 32 E HN 0.808 nan 8.360 nan 0.000 0.439 33 G N 3.282 112.145 108.800 0.104 0.000 2.131 33 G HA2 -0.244 3.719 3.960 0.005 0.000 0.201 33 G HA3 -0.244 3.719 3.960 0.005 0.000 0.201 33 G C 0.250 175.218 174.900 0.114 0.000 1.000 33 G CA 0.122 45.296 45.100 0.123 0.000 0.680 33 G HN 0.635 nan 8.290 nan 0.000 0.514 34 N N -0.095 118.671 118.700 0.109 0.000 2.322 34 N HA 0.290 5.033 4.740 0.005 0.000 0.216 34 N C -0.079 175.495 175.510 0.107 0.000 1.144 34 N CA -0.635 52.468 53.050 0.088 0.000 0.830 34 N CB 0.027 38.556 38.487 0.069 0.000 1.034 34 N HN 0.323 nan 8.380 nan 0.000 0.484 35 F N 0.998 120.955 119.950 0.012 0.000 2.411 35 F HA 0.610 5.141 4.527 0.006 0.000 0.352 35 F C 0.436 176.245 175.800 0.016 0.000 1.123 35 F CA 0.096 58.099 58.000 0.004 0.000 1.044 35 F CB 1.275 40.265 39.000 -0.016 0.000 1.135 35 F HN 0.280 nan 8.300 nan 0.000 0.461 36 G N 4.784 113.395 108.800 -0.316 0.000 3.162 36 G HA2 0.170 4.133 3.960 0.005 0.000 0.599 36 G HA3 0.170 4.133 3.960 0.005 0.000 0.599 36 G C -1.667 173.158 174.900 -0.125 0.000 1.335 36 G CA -0.744 44.284 45.100 -0.120 0.000 1.091 36 G HN 0.840 nan 8.290 nan 0.000 0.570 37 D N 0.606 120.928 120.400 -0.130 0.000 2.478 37 D HA 0.468 5.111 4.640 0.005 0.000 0.274 37 D C 0.874 177.156 176.300 -0.031 0.000 1.234 37 D CA -0.222 53.730 54.000 -0.080 0.000 1.069 37 D CB 0.863 41.610 40.800 -0.088 0.000 1.113 37 D HN 0.161 nan 8.370 nan 0.000 0.571 38 D N -0.945 119.443 120.400 -0.020 0.000 2.183 38 D HA -0.125 4.518 4.640 0.005 0.000 0.203 38 D C 1.590 177.893 176.300 0.005 0.000 0.969 38 D CA 0.779 54.777 54.000 -0.003 0.000 0.842 38 D CB 0.041 40.838 40.800 -0.005 0.000 0.957 38 D HN 0.451 nan 8.370 nan 0.000 0.484 39 K N 0.694 121.094 120.400 -0.001 0.000 1.985 39 K HA -0.140 4.183 4.320 0.005 0.000 0.210 39 K C 2.248 178.860 176.600 0.020 0.000 1.047 39 K CA 0.955 57.246 56.287 0.007 0.000 0.932 39 K CB -0.128 32.373 32.500 0.001 0.000 0.716 39 K HN -0.040 nan 8.250 nan 0.000 0.439 40 M N 1.338 120.950 119.600 0.019 0.000 2.082 40 M HA -0.276 4.207 4.480 0.005 0.000 0.258 40 M C 2.103 178.441 176.300 0.062 0.000 1.071 40 M CA 2.059 57.388 55.300 0.048 0.000 1.103 40 M CB -0.449 32.181 32.600 0.050 0.000 1.307 40 M HN 0.292 nan 8.290 nan 0.000 0.409 41 N N -0.108 118.624 118.700 0.053 0.000 2.149 41 N HA -0.264 4.479 4.740 0.005 0.000 0.188 41 N C 1.629 177.174 175.510 0.059 0.000 1.019 41 N CA 1.971 55.060 53.050 0.066 0.000 0.857 41 N CB -0.183 38.337 38.487 0.054 0.000 0.997 41 N HN 0.597 nan 8.380 nan 0.000 0.426 42 E N 0.278 120.502 120.200 0.041 0.000 2.046 42 E HA -0.113 4.240 4.350 0.005 0.000 0.190 42 E C 1.500 178.122 176.600 0.037 0.000 0.982 42 E CA 0.965 57.385 56.400 0.032 0.000 0.800 42 E CB 0.089 29.800 29.700 0.019 0.000 0.756 42 E HN 0.454 nan 8.360 nan 0.000 0.449 43 E N -0.254 119.970 120.200 0.041 0.000 2.230 43 E HA 0.075 4.428 4.350 0.005 0.000 0.192 43 E C 1.315 177.951 176.600 0.061 0.000 0.987 43 E CA 0.232 56.658 56.400 0.043 0.000 0.841 43 E CB 0.195 29.917 29.700 0.037 0.000 0.783 43 E HN 0.408 nan 8.360 nan 0.000 0.481 44 G N 2.483 111.329 108.800 0.076 0.000 2.629 44 G HA2 -0.424 3.538 3.960 0.005 0.000 0.313 44 G HA3 -0.424 3.538 3.960 0.005 0.000 0.313 44 G C 1.075 176.024 174.900 0.082 0.000 1.217 44 G CA 0.670 45.827 45.100 0.095 0.000 0.994 44 G HN 0.407 nan 8.290 nan 0.000 0.549 45 I N -1.391 119.225 120.570 0.077 0.000 2.676 45 I HA 0.160 4.333 4.170 0.005 0.000 0.259 45 I C 2.244 178.391 176.117 0.049 0.000 1.194 45 I CA 2.018 63.354 61.300 0.059 0.000 1.473 45 I CB -0.326 37.703 38.000 0.050 0.000 1.096 45 I HN 0.169 nan 8.210 nan 0.000 0.443 46 K N 1.370 121.799 120.400 0.049 0.000 2.283 46 K HA -0.061 4.262 4.320 0.005 0.000 0.202 46 K C 0.373 176.996 176.600 0.037 0.000 1.048 46 K CA 0.517 56.827 56.287 0.038 0.000 0.948 46 K CB -0.571 31.949 32.500 0.034 0.000 0.742 46 K HN 0.443 nan 8.250 nan 0.000 0.458 47 D N -0.163 120.264 120.400 0.046 0.000 2.383 47 D HA 0.031 4.674 4.640 0.005 0.000 0.252 47 D C 0.962 177.291 176.300 0.049 0.000 1.166 47 D CA 0.140 54.168 54.000 0.046 0.000 0.879 47 D CB 1.249 42.081 40.800 0.054 0.000 1.164 47 D HN 0.150 nan 8.370 nan 0.000 0.462 48 G N 3.767 112.592 108.800 0.041 0.000 2.623 48 G HA2 -0.148 3.815 3.960 0.005 0.000 0.214 48 G HA3 -0.148 3.815 3.960 0.005 0.000 0.214 48 G C 1.495 176.426 174.900 0.052 0.000 1.138 48 G CA -0.040 45.084 45.100 0.039 0.000 0.794 48 G HN 0.490 nan 8.290 nan 0.000 0.535 49 R N -0.112 120.426 120.500 0.063 0.000 2.148 49 R HA -0.007 4.336 4.340 0.005 0.000 0.227 49 R C 2.485 178.861 176.300 0.127 0.000 1.103 49 R CA 0.785 56.941 56.100 0.093 0.000 0.983 49 R CB -0.221 30.134 30.300 0.092 0.000 0.874 49 R HN 0.309 nan 8.270 nan 0.000 0.451 50 V N 0.286 120.265 119.914 0.108 0.000 2.237 50 V HA -0.261 3.862 4.120 0.005 0.000 0.245 50 V C 2.113 178.242 176.094 0.058 0.000 1.046 50 V CA 2.319 64.674 62.300 0.092 0.000 1.007 50 V CB -0.791 31.078 31.823 0.076 0.000 0.638 50 V HN 0.356 nan 8.190 nan 0.000 0.445 51 T N 0.791 115.376 114.554 0.052 0.000 2.653 51 T HA -0.275 4.078 4.350 0.005 0.000 0.268 51 T C 2.076 176.815 174.700 0.065 0.000 1.035 51 T CA 1.954 64.079 62.100 0.042 0.000 1.154 51 T CB -0.610 68.279 68.868 0.034 0.000 0.862 51 T HN 0.594 nan 8.240 nan 0.000 0.441 52 A N 1.577 124.454 122.820 0.096 0.000 1.908 52 A HA -0.118 4.205 4.320 0.005 0.000 0.218 52 A C 2.314 180.050 177.584 0.253 0.000 1.181 52 A CA 1.645 53.786 52.037 0.174 0.000 0.627 52 A CB -0.565 18.522 19.000 0.145 0.000 0.818 52 A HN 0.312 nan 8.150 nan 0.000 0.445 53 M N -0.628 119.058 119.600 0.143 0.000 2.200 53 M HA 0.090 4.573 4.480 0.005 0.000 0.265 53 M C 1.925 178.162 176.300 -0.105 0.000 1.066 53 M CA 0.944 56.253 55.300 0.015 0.000 1.127 53 M CB -1.253 31.328 32.600 -0.031 0.000 1.379 53 M HN 0.372 nan 8.290 nan 0.000 0.420 54 L N 0.151 121.333 121.223 -0.068 0.000 2.549 54 L HA -0.194 4.149 4.340 0.005 0.000 0.230 54 L C 1.739 178.557 176.870 -0.087 0.000 1.162 54 L CA 0.416 55.197 54.840 -0.098 0.000 0.834 54 L CB -0.743 41.276 42.059 -0.067 0.000 0.947 54 L HN 0.375 nan 8.230 nan 0.000 0.452 55 N N -0.258 118.412 118.700 -0.050 0.000 2.463 55 N HA 0.021 4.764 4.740 0.005 0.000 0.181 55 N C 1.488 176.927 175.510 -0.119 0.000 1.078 55 N CA 0.791 53.819 53.050 -0.036 0.000 0.902 55 N CB 0.411 38.954 38.487 0.094 0.000 0.970 55 N HN 0.425 nan 8.380 nan 0.000 0.451 56 L N 0.257 121.356 121.223 -0.206 0.000 2.664 56 L HA 0.234 4.577 4.340 0.005 0.000 0.233 56 L C 0.194 176.961 176.870 -0.173 0.000 1.113 56 L CA 0.042 54.744 54.840 -0.231 0.000 0.896 56 L CB 0.633 42.469 42.059 -0.371 0.000 1.163 56 L HN -0.211 nan 8.230 nan 0.000 0.497 57 V N 2.906 122.698 119.914 -0.204 0.000 2.488 57 V HA 0.170 4.293 4.120 0.005 0.000 0.277 57 V C -1.659 174.240 176.094 -0.325 0.000 1.046 57 V CA -1.369 60.781 62.300 -0.251 0.000 0.986 57 V CB 0.603 32.279 31.823 -0.246 0.000 0.989 57 V HN 0.086 nan 8.190 nan 0.000 0.475 58 P HA 0.071 nan 4.420 nan 0.000 0.265 58 P C 0.145 177.180 177.300 -0.443 0.000 1.193 58 P CA 0.043 62.694 63.100 -0.748 0.000 0.765 58 P CB 0.407 31.247 31.700 -1.434 0.000 0.823 59 S N 1.420 116.931 115.700 -0.315 0.000 2.572 59 S HA -0.033 4.440 4.470 0.005 0.000 0.267 59 S C 1.690 176.153 174.600 -0.230 0.000 1.361 59 S CA 0.190 58.254 58.200 -0.227 0.000 1.009 59 S CB -0.064 63.037 63.200 -0.164 0.000 0.888 59 S HN 0.605 nan 8.310 nan 0.000 0.553 60 S N 0.366 115.953 115.700 -0.189 0.000 2.383 60 S HA -0.255 4.218 4.470 0.005 0.000 0.229 60 S C 1.603 176.193 174.600 -0.017 0.000 1.030 60 S CA 1.523 59.633 58.200 -0.151 0.000 1.002 60 S CB -1.370 61.760 63.200 -0.116 0.000 0.829 60 S HN 0.855 nan 8.310 nan 0.000 0.467 61 H N 1.317 120.350 119.070 -0.063 0.000 2.353 61 H HA 0.069 4.628 4.556 0.005 0.000 0.300 61 H C 2.681 178.068 175.328 0.098 0.000 1.090 61 H CA 0.845 56.940 56.048 0.079 0.000 1.327 61 H CB -0.273 29.579 29.762 0.150 0.000 1.383 61 H HN 0.624 nan 8.280 nan 0.000 0.508 62 A N 0.355 123.246 122.820 0.119 0.000 1.933 62 A HA -0.201 4.122 4.320 0.005 0.000 0.218 62 A C 2.562 180.152 177.584 0.010 0.000 1.175 62 A CA 1.422 53.502 52.037 0.072 0.000 0.628 62 A CB -1.186 17.729 19.000 -0.140 0.000 0.814 62 A HN 0.595 nan 8.150 nan 0.000 0.444 63 C N -0.982 118.186 119.300 -0.221 0.000 2.453 63 C HA 0.045 4.508 4.460 0.005 0.000 0.277 63 C C 2.461 177.419 174.990 -0.054 0.000 1.262 63 C CA 1.056 59.938 59.018 -0.227 0.000 1.718 63 C CB -1.256 26.216 27.740 -0.447 0.000 2.031 63 C HN 0.621 nan 8.230 nan 0.000 0.480 64 L N -0.595 120.514 121.223 -0.190 0.000 2.017 64 L HA -0.053 4.290 4.340 0.005 0.000 0.208 64 L C 1.975 178.671 176.870 -0.291 0.000 1.073 64 L CA 2.159 56.834 54.840 -0.274 0.000 0.745 64 L CB -0.537 41.137 42.059 -0.643 0.000 0.894 64 L HN 0.376 nan 8.230 nan 0.000 0.432 65 F N -1.831 118.201 119.950 0.137 0.000 2.721 65 F HA 0.176 4.706 4.527 0.005 0.000 0.301 65 F C 1.989 177.877 175.800 0.146 0.000 1.096 65 F CA 0.336 58.404 58.000 0.114 0.000 1.308 65 F CB 0.350 39.386 39.000 0.060 0.000 1.086 65 F HN 0.053 nan 8.300 nan 0.000 0.587 66 G N -0.996 108.024 108.800 0.367 0.000 2.939 66 G HA2 0.075 4.038 3.960 0.005 0.000 0.216 66 G HA3 0.075 4.038 3.960 0.005 0.000 0.216 66 G C 0.535 175.570 174.900 0.225 0.000 1.125 66 G CA 0.025 45.329 45.100 0.339 0.000 0.766 66 G HN 0.079 nan 8.290 nan 0.000 0.541 67 S N -0.127 115.766 115.700 0.322 0.000 2.614 67 S HA 0.383 4.856 4.470 0.005 0.000 0.265 67 S C 0.299 174.969 174.600 0.117 0.000 1.303 67 S CA -0.574 57.773 58.200 0.246 0.000 1.000 67 S CB 1.367 64.803 63.200 0.394 0.000 0.935 67 S HN 0.324 nan 8.310 nan 0.000 0.551 68 R N 1.636 122.174 120.500 0.063 0.000 2.248 68 R HA 0.344 4.687 4.340 0.005 0.000 0.328 68 R C -1.363 174.948 176.300 0.019 0.000 1.067 68 R CA -0.182 55.936 56.100 0.030 0.000 0.924 68 R CB 0.072 30.373 30.300 0.003 0.000 1.013 68 R HN 0.375 nan 8.270 nan 0.000 0.454 69 V N 4.033 123.935 119.914 -0.020 0.000 2.427 69 V HA 0.345 4.468 4.120 0.005 0.000 0.286 69 V C -0.138 175.878 176.094 -0.130 0.000 1.034 69 V CA -0.431 61.783 62.300 -0.142 0.000 0.893 69 V CB 1.921 33.645 31.823 -0.165 0.000 0.982 69 V HN 0.803 nan 8.190 nan 0.000 0.452 70 T N 6.663 121.113 114.554 -0.173 0.000 2.965 70 T HA 0.398 4.751 4.350 0.005 0.000 0.306 70 T C -2.816 171.808 174.700 -0.127 0.000 0.991 70 T CA -0.987 61.047 62.100 -0.111 0.000 1.001 70 T CB 1.846 70.671 68.868 -0.072 0.000 0.984 70 T HN 0.482 nan 8.240 nan 0.000 0.446 71 P HA 0.374 nan 4.420 nan 0.000 0.280 71 P C -0.798 176.482 177.300 -0.033 0.000 1.244 71 P CA -0.615 62.441 63.100 -0.073 0.000 0.784 71 P CB 1.028 32.693 31.700 -0.058 0.000 0.913 72 K N 3.325 123.725 120.400 0.000 0.000 2.559 72 K HA 0.384 4.707 4.320 0.005 0.000 0.249 72 K C -0.817 175.803 176.600 0.034 0.000 0.958 72 K CA -0.657 55.633 56.287 0.004 0.000 0.901 72 K CB 0.909 33.402 32.500 -0.011 0.000 1.124 72 K HN 0.473 nan 8.250 nan 0.000 0.437 73 L N 4.976 126.207 121.223 0.013 0.000 2.278 73 L HA 0.233 4.576 4.340 0.005 0.000 0.287 73 L C -0.217 176.651 176.870 -0.003 0.000 1.072 73 L CA -0.087 54.770 54.840 0.028 0.000 0.819 73 L CB 0.875 42.943 42.059 0.014 0.000 1.176 73 L HN 0.615 nan 8.230 nan 0.000 0.435 74 Q N 4.655 124.459 119.800 0.007 0.000 2.297 74 Q HA 0.346 4.689 4.340 0.005 0.000 0.269 74 Q C -1.830 174.172 176.000 0.003 0.000 1.051 74 Q CA -1.880 53.895 55.803 -0.046 0.000 0.869 74 Q CB 1.291 29.920 28.738 -0.181 0.000 1.346 74 Q HN 0.366 nan 8.270 nan 0.000 0.457 75 P HA -0.249 nan 4.420 nan 0.000 0.216 75 P C 0.837 178.153 177.300 0.027 0.000 1.154 75 P CA 1.832 64.935 63.100 0.006 0.000 0.865 75 P CB 0.119 31.817 31.700 -0.003 0.000 0.789 76 D N -1.358 119.069 120.400 0.046 0.000 2.277 76 D HA 0.055 4.698 4.640 0.005 0.000 0.208 76 D C 1.094 177.451 176.300 0.094 0.000 0.962 76 D CA 1.444 55.487 54.000 0.072 0.000 0.865 76 D CB -0.017 40.836 40.800 0.089 0.000 0.939 76 D HN 0.238 nan 8.370 nan 0.000 0.510 77 G N -0.251 108.626 108.800 0.129 0.000 2.368 77 G HA2 0.246 4.209 3.960 0.005 0.000 0.269 77 G HA3 0.246 4.209 3.960 0.005 0.000 0.269 77 G C -2.024 172.977 174.900 0.168 0.000 1.291 77 G CA -0.365 44.798 45.100 0.105 0.000 0.903 77 G HN 0.244 nan 8.290 nan 0.000 0.483 78 L N 1.896 123.176 121.223 0.095 0.000 2.260 78 L HA 0.554 4.897 4.340 0.005 0.000 0.289 78 L C -0.159 176.757 176.870 0.077 0.000 1.057 78 L CA -0.626 54.268 54.840 0.090 0.000 0.811 78 L CB -0.121 41.953 42.059 0.025 0.000 1.184 78 L HN 0.566 nan 8.230 nan 0.000 0.429 79 H N 6.879 125.936 119.070 -0.023 0.000 2.724 79 H HA 0.228 4.787 4.556 0.005 0.000 0.278 79 H C -0.574 174.717 175.328 -0.061 0.000 1.159 79 H CA -0.617 55.417 56.048 -0.025 0.000 1.254 79 H CB 1.218 30.969 29.762 -0.018 0.000 1.412 79 H HN 0.478 nan 8.280 nan 0.000 0.488 80 L N 4.462 125.665 121.223 -0.035 0.000 2.268 80 L HA 0.210 4.552 4.340 0.005 0.000 0.289 80 L C -0.033 176.664 176.870 -0.288 0.000 1.064 80 L CA -0.369 54.361 54.840 -0.182 0.000 0.824 80 L CB 0.564 42.506 42.059 -0.195 0.000 1.202 80 L HN 0.406 nan 8.230 nan 0.000 0.433 81 K N 4.659 124.870 120.400 -0.315 0.000 2.185 81 K HA 0.449 4.772 4.320 0.005 0.000 0.269 81 K C -1.406 174.949 176.600 -0.407 0.000 0.987 81 K CA -0.382 55.777 56.287 -0.213 0.000 0.865 81 K CB 1.018 33.475 32.500 -0.071 0.000 1.090 81 K HN 0.257 nan 8.250 nan 0.000 0.450 82 F N 2.132 122.098 119.950 0.026 0.000 2.411 82 F HA 0.341 4.870 4.527 0.004 0.000 0.352 82 F C 0.587 176.421 175.800 0.057 0.000 1.123 82 F CA -0.488 57.534 58.000 0.037 0.000 1.044 82 F CB 1.750 40.767 39.000 0.027 0.000 1.135 82 F HN 0.609 nan 8.300 nan 0.000 0.461 83 E N 4.419 124.736 120.200 0.195 0.000 2.173 83 E HA 0.379 4.732 4.350 0.005 0.000 0.249 83 E C -1.709 174.976 176.600 0.141 0.000 0.923 83 E CA -0.599 55.876 56.400 0.126 0.000 0.754 83 E CB 0.678 nan 29.700 nan 0.000 1.177 83 E HN 0.534 nan 8.360 nan 0.000 0.430 84 F N 2.090 122.073 119.950 0.055 0.000 2.404 84 F HA 0.495 5.025 4.527 0.005 0.000 0.354 84 F C 0.085 175.885 175.800 0.000 0.000 1.122 84 F CA -0.377 57.639 58.000 0.025 0.000 1.080 84 F CB 2.031 41.032 39.000 0.002 0.000 1.131 84 F HN 0.210 nan 8.300 nan 0.000 0.471 85 T N 4.458 118.662 114.554 -0.584 0.000 2.788 85 T HA 0.246 4.598 4.350 0.005 0.000 0.296 85 T C -0.194 174.310 174.700 -0.328 0.000 1.009 85 T CA -0.483 61.441 62.100 -0.293 0.000 0.949 85 T CB 0.771 69.526 68.868 -0.188 0.000 0.946 85 T HN 0.504 nan 8.240 nan 0.000 0.453 86 T N 3.168 117.724 114.554 0.003 0.000 2.869 86 T HA 0.402 4.755 4.350 0.005 0.000 0.295 86 T C 0.187 174.894 174.700 0.011 0.000 0.987 86 T CA -0.441 61.715 62.100 0.092 0.000 1.109 86 T CB 0.800 69.769 68.868 0.167 0.000 0.932 86 T HN 0.286 nan 8.240 nan 0.000 0.518 87 V N 4.314 124.237 119.914 0.014 0.000 2.357 87 V HA 0.319 4.442 4.120 0.005 0.000 0.284 87 V C -0.092 176.040 176.094 0.064 0.000 1.018 87 V CA -0.738 61.580 62.300 0.030 0.000 0.841 87 V CB 1.664 33.495 31.823 0.013 0.000 0.991 87 V HN 0.694 nan 8.190 nan 0.000 0.437 88 V N 8.021 128.002 119.914 0.112 0.000 2.294 88 V HA 0.322 4.445 4.120 0.005 0.000 0.272 88 V C -2.038 174.213 176.094 0.262 0.000 1.027 88 V CA -1.655 60.763 62.300 0.197 0.000 0.823 88 V CB 1.173 33.145 31.823 0.248 0.000 1.030 88 V HN 0.763 nan 8.190 nan 0.000 0.457 89 P HA 0.214 nan 4.420 nan 0.000 0.269 89 P C 0.773 177.944 177.300 -0.215 0.000 1.215 89 P CA -0.292 62.809 63.100 0.001 0.000 0.780 89 P CB 0.834 32.528 31.700 -0.009 0.000 0.898 90 R N 1.359 121.599 120.500 -0.434 0.000 2.237 90 R HA -0.102 4.241 4.340 0.005 0.000 0.219 90 R C 0.692 176.510 176.300 -0.804 0.000 1.080 90 R CA 1.366 56.840 56.100 -1.043 0.000 0.995 90 R CB -0.093 29.852 30.300 -0.591 0.000 0.875 90 R HN 0.583 nan 8.270 nan 0.000 0.462 91 D N -0.925 119.259 120.400 -0.360 0.000 2.369 91 D HA -0.065 4.578 4.640 0.005 0.000 0.211 91 D C -0.126 176.129 176.300 -0.074 0.000 1.077 91 D CA -0.183 53.707 54.000 -0.183 0.000 0.842 91 D CB -0.306 40.426 40.800 -0.114 0.000 0.947 91 D HN 0.049 nan 8.370 nan 0.000 0.509 92 D N 2.225 122.607 120.400 -0.030 0.000 2.520 92 D HA -0.059 4.584 4.640 0.005 0.000 0.243 92 D C -1.271 175.086 176.300 0.095 0.000 1.160 92 D CA -1.048 53.006 54.000 0.091 0.000 0.877 92 D CB 1.746 42.684 40.800 0.230 0.000 1.150 92 D HN -0.107 nan 8.370 nan 0.000 0.494 93 P HA -0.158 nan 4.420 nan 0.000 0.218 93 P C 0.462 177.782 177.300 0.033 0.000 1.147 93 P CA 1.177 64.300 63.100 0.038 0.000 0.827 93 P CB 0.243 31.959 31.700 0.027 0.000 0.778 94 Q N -2.989 116.840 119.800 0.048 0.000 2.207 94 Q HA 0.458 4.801 4.340 0.005 0.000 0.237 94 Q C 0.445 176.538 176.000 0.154 0.000 0.998 94 Q CA -0.587 55.171 55.803 -0.076 0.000 0.951 94 Q CB 1.489 30.092 28.738 -0.224 0.000 1.213 94 Q HN 0.046 nan 8.270 nan 0.000 0.499 95 F N -0.914 118.952 119.950 -0.141 0.000 1.793 95 F HA -0.212 4.317 4.527 0.004 0.000 0.410 95 F C 0.596 176.433 175.800 0.062 0.000 1.267 95 F CA 0.854 58.919 58.000 0.107 0.000 1.291 95 F CB -0.647 38.405 39.000 0.087 0.000 2.141 95 F HN 0.547 nan 8.300 nan 0.000 0.135 96 D N 1.705 122.133 120.400 0.046 0.000 2.104 96 D HA -0.173 4.470 4.640 0.005 0.000 0.194 96 D C 1.749 177.974 176.300 -0.125 0.000 0.994 96 D CA 1.772 55.739 54.000 -0.055 0.000 0.830 96 D CB -0.785 40.060 40.800 0.074 0.000 0.959 96 D HN 0.607 nan 8.370 nan 0.000 0.452 97 N N -0.366 118.248 118.700 -0.144 0.000 2.104 97 N HA -0.172 4.571 4.740 0.005 0.000 0.190 97 N C 1.906 177.348 175.510 -0.112 0.000 1.024 97 N CA 0.835 53.785 53.050 -0.166 0.000 0.853 97 N CB -0.022 38.308 38.487 -0.261 0.000 1.008 97 N HN 0.287 nan 8.380 nan 0.000 0.424 98 Y N 0.527 120.779 120.300 -0.079 0.000 2.184 98 Y HA -0.137 4.415 4.550 0.003 0.000 0.290 98 Y C 2.564 178.399 175.900 -0.107 0.000 1.129 98 Y CA 0.518 58.578 58.100 -0.066 0.000 1.144 98 Y CB -0.159 38.264 38.460 -0.063 0.000 0.995 98 Y HN -0.094 nan 8.280 nan 0.000 0.513 99 V N 0.513 120.367 119.914 -0.100 0.000 2.282 99 V HA -0.365 3.758 4.120 0.005 0.000 0.249 99 V C 2.237 178.289 176.094 -0.070 0.000 1.057 99 V CA 2.101 64.302 62.300 -0.165 0.000 1.032 99 V CB -0.582 31.025 31.823 -0.360 0.000 0.645 99 V HN 0.331 nan 8.190 nan 0.000 0.447 100 K N -0.277 120.085 120.400 -0.064 0.000 2.057 100 K HA -0.117 4.206 4.320 0.005 0.000 0.207 100 K C 2.051 178.643 176.600 -0.012 0.000 1.049 100 K CA 1.603 57.868 56.287 -0.037 0.000 0.931 100 K CB -0.230 32.248 32.500 -0.036 0.000 0.714 100 K HN 0.454 nan 8.250 nan 0.000 0.440 101 I N 0.450 121.036 120.570 0.027 0.000 2.286 101 I HA -0.356 3.817 4.170 0.005 0.000 0.248 101 I C 2.465 178.602 176.117 0.033 0.000 1.115 101 I CA 0.724 62.060 61.300 0.060 0.000 1.392 101 I CB -0.379 37.721 38.000 0.167 0.000 1.065 101 I HN 0.274 nan 8.210 nan 0.000 0.418 102 C N 0.863 120.210 119.300 0.079 0.000 2.491 102 C HA -0.195 4.268 4.460 0.005 0.000 0.283 102 C C 2.524 177.488 174.990 -0.045 0.000 1.238 102 C CA 1.059 60.119 59.018 0.070 0.000 1.735 102 C CB -1.018 26.786 27.740 0.107 0.000 2.080 102 C HN 0.523 nan 8.230 nan 0.000 0.463 103 D N 0.210 120.592 120.400 -0.031 0.000 2.347 103 D HA -0.239 4.404 4.640 0.005 0.000 0.189 103 D C 2.109 178.368 176.300 -0.068 0.000 1.020 103 D CA 1.803 55.778 54.000 -0.043 0.000 0.875 103 D CB -0.650 40.130 40.800 -0.034 0.000 0.928 103 D HN 0.663 nan 8.370 nan 0.000 0.454 104 Q N -1.353 118.399 119.800 -0.079 0.000 2.167 104 Q HA -0.041 4.302 4.340 0.005 0.000 0.202 104 Q C 1.959 177.855 176.000 -0.174 0.000 0.970 104 Q CA 1.193 56.936 55.803 -0.100 0.000 0.855 104 Q CB 0.174 28.866 28.738 -0.076 0.000 0.911 104 Q HN 0.373 nan 8.270 nan 0.000 0.438 105 C N -1.267 117.849 119.300 -0.306 0.000 3.123 105 C HA 0.236 4.699 4.460 0.005 0.000 0.399 105 C C 0.728 175.364 174.990 -0.591 0.000 1.320 105 C CA -0.669 58.017 59.018 -0.554 0.000 1.949 105 C CB 0.481 27.614 27.740 -1.012 0.000 2.692 105 C HN 0.086 nan 8.230 nan 0.000 0.623 106 V N 3.858 123.523 119.914 -0.415 0.000 2.458 106 V HA 0.084 4.206 4.120 0.005 0.000 0.287 106 V C -0.176 175.854 176.094 -0.107 0.000 1.009 106 V CA 0.962 63.162 62.300 -0.167 0.000 1.091 106 V CB -0.423 31.389 31.823 -0.018 0.000 0.960 106 V HN 0.618 nan 8.190 nan 0.000 0.476 107 D N 4.251 124.611 120.400 -0.066 0.000 2.802 107 D HA -0.171 4.472 4.640 0.005 0.000 0.229 107 D C 1.039 177.302 176.300 -0.062 0.000 1.203 107 D CA 1.183 55.159 54.000 -0.040 0.000 0.712 107 D CB -0.852 39.939 40.800 -0.015 0.000 0.973 107 D HN 0.866 nan 8.370 nan 0.000 0.407 108 G N -0.787 107.956 108.800 -0.095 0.000 3.192 108 G HA2 0.222 4.185 3.960 0.005 0.000 0.239 108 G HA3 0.222 4.185 3.960 0.005 0.000 0.239 108 G C 0.658 175.521 174.900 -0.062 0.000 1.084 108 G CA 0.211 45.255 45.100 -0.095 0.000 0.784 108 G HN 0.430 nan 8.290 nan 0.000 0.540 109 V N 0.781 120.670 119.914 -0.042 0.000 2.901 109 V HA 0.396 4.519 4.120 0.005 0.000 0.307 109 V C 1.696 177.780 176.094 -0.016 0.000 1.084 109 V CA 1.959 64.247 62.300 -0.020 0.000 1.184 109 V CB 0.783 32.605 31.823 -0.002 0.000 0.941 109 V HN 1.185 nan 8.190 nan 0.000 0.493 110 G N 4.151 112.945 108.800 -0.011 0.000 2.245 110 G HA2 -0.259 3.704 3.960 0.005 0.000 0.264 110 G HA3 -0.259 3.704 3.960 0.005 0.000 0.264 110 G C 0.547 175.438 174.900 -0.015 0.000 0.985 110 G CA 0.547 45.641 45.100 -0.010 0.000 0.625 110 G HN 1.202 nan 8.290 nan 0.000 0.536 111 T N 1.377 115.917 114.554 -0.023 0.000 2.821 111 T HA 0.582 4.935 4.350 0.005 0.000 0.307 111 T C 0.516 175.198 174.700 -0.030 0.000 1.034 111 T CA -0.498 61.586 62.100 -0.027 0.000 0.953 111 T CB 0.615 69.463 68.868 -0.033 0.000 0.968 111 T HN 0.418 nan 8.240 nan 0.000 0.462 112 R N 3.271 123.758 120.500 -0.022 0.000 2.560 112 R HA 0.500 4.843 4.340 0.005 0.000 0.270 112 R C -1.786 174.501 176.300 -0.022 0.000 1.074 112 R CA -1.370 54.718 56.100 -0.021 0.000 1.140 112 R CB 0.287 30.579 30.300 -0.013 0.000 1.073 112 R HN 0.440 nan 8.270 nan 0.000 0.527 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 113 P CB 0.000 31.690 31.700 -0.017 0.000 0.726