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 2jd3_1_B DATA FIRST_RESID 6 DATA SEQUENCE KRKKYTLYLH PEKAADFQTL EAIESVPRSE RGELFRNAFI SGMALHQLDP DATA SEQUENCE RLPVLLTAIL SEEFSADQVV TLLSQTTGWK PSQADIRAVL T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.605 176.600 0.008 0.000 0.988 6 K CA 0.000 56.289 56.287 0.003 0.000 0.838 6 K CB 0.000 32.505 32.500 0.008 0.000 1.064 7 R N 2.058 122.561 120.500 0.006 0.000 4.828 7 R HA 0.156 4.495 4.340 -0.001 0.000 0.253 7 R C -2.127 174.173 176.300 -0.001 0.000 1.005 7 R CA -1.055 55.054 56.100 0.015 0.000 1.405 7 R CB 0.543 30.849 30.300 0.009 0.000 1.224 7 R HN 0.490 nan 8.270 nan 0.000 0.617 8 K N 3.068 123.480 120.400 0.020 0.000 2.172 8 K HA 0.266 4.585 4.320 -0.001 0.000 0.276 8 K C -0.889 175.651 176.600 -0.099 0.000 1.013 8 K CA -0.651 55.602 56.287 -0.057 0.000 0.913 8 K CB 1.361 33.844 32.500 -0.029 0.000 1.055 8 K HN 0.583 nan 8.250 nan 0.000 0.461 9 K N 3.679 123.939 120.400 -0.235 0.000 2.156 9 K HA 0.188 4.507 4.320 -0.001 0.000 0.271 9 K C -1.523 174.809 176.600 -0.447 0.000 0.995 9 K CA -0.488 55.672 56.287 -0.212 0.000 0.890 9 K CB 0.607 33.018 32.500 -0.149 0.000 1.073 9 K HN 0.482 nan 8.250 nan 0.000 0.454 10 Y N 0.981 121.180 120.300 -0.169 0.000 2.462 10 Y HA 0.309 4.858 4.550 -0.001 0.000 0.346 10 Y C -0.160 175.580 175.900 -0.266 0.000 0.976 10 Y CA -0.631 57.323 58.100 -0.242 0.000 1.044 10 Y CB 2.704 40.898 38.460 -0.444 0.000 1.230 10 Y HN 0.472 nan 8.280 nan 0.000 0.455 11 T N 4.998 119.495 114.554 -0.094 0.000 2.863 11 T HA 0.772 5.121 4.350 -0.001 0.000 0.285 11 T C -1.351 173.203 174.700 -0.243 0.000 1.009 11 T CA -0.645 61.331 62.100 -0.207 0.000 0.989 11 T CB 0.982 69.735 68.868 -0.192 0.000 1.004 11 T HN 0.480 nan 8.240 nan 0.000 0.455 12 L N 0.065 121.035 121.223 -0.422 0.000 2.568 12 L HA 0.840 5.180 4.340 -0.001 0.000 0.257 12 L C -1.941 174.590 176.870 -0.565 0.000 1.024 12 L CA -1.294 53.347 54.840 -0.332 0.000 0.854 12 L CB 1.034 42.981 42.059 -0.188 0.000 1.460 12 L HN 0.528 nan 8.230 nan 0.000 0.409 13 Y N 0.484 120.705 120.300 -0.130 0.000 2.499 13 Y HA 0.820 5.369 4.550 -0.002 0.000 0.347 13 Y C -0.499 175.200 175.900 -0.336 0.000 0.987 13 Y CA -0.812 57.175 58.100 -0.188 0.000 1.044 13 Y CB 2.084 40.462 38.460 -0.137 0.000 1.245 13 Y HN 0.474 nan 8.280 nan 0.000 0.461 14 L N 3.026 124.137 121.223 -0.187 0.000 2.322 14 L HA 0.528 4.867 4.340 -0.001 0.000 0.269 14 L C -0.735 175.932 176.870 -0.340 0.000 1.012 14 L CA -1.073 53.590 54.840 -0.294 0.000 0.815 14 L CB 1.479 43.449 42.059 -0.147 0.000 1.295 14 L HN 0.620 nan 8.230 nan 0.000 0.438 15 H N 2.227 121.332 119.070 0.059 0.000 2.697 15 H HA 0.176 4.731 4.556 -0.002 0.000 0.270 15 H C -1.897 173.476 175.328 0.075 0.000 1.188 15 H CA -2.079 54.004 56.048 0.058 0.000 1.322 15 H CB 0.927 30.712 29.762 0.039 0.000 1.405 15 H HN 0.337 nan 8.280 nan 0.000 0.502 16 P HA -0.207 nan 4.420 nan 0.000 0.225 16 P C 1.108 178.529 177.300 0.201 0.000 1.141 16 P CA 1.037 64.271 63.100 0.223 0.000 0.774 16 P CB 0.450 32.275 31.700 0.209 0.000 0.760 17 E N 1.067 121.346 120.200 0.133 0.000 2.122 17 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 17 E C 0.474 177.098 176.600 0.040 0.000 0.977 17 E CA 0.510 56.940 56.400 0.050 0.000 0.820 17 E CB -0.540 29.177 29.700 0.027 0.000 0.770 17 E HN 0.312 nan 8.360 nan 0.000 0.462 18 K N 1.001 121.455 120.400 0.090 0.000 2.326 18 K HA 0.394 4.713 4.320 -0.001 0.000 0.275 18 K C 1.018 177.680 176.600 0.103 0.000 1.018 18 K CA 0.298 56.631 56.287 0.076 0.000 0.962 18 K CB 1.125 33.681 32.500 0.093 0.000 0.953 18 K HN 0.047 nan 8.250 nan 0.000 0.475 19 A N 2.786 125.649 122.820 0.071 0.000 1.940 19 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 19 A C 2.228 179.886 177.584 0.124 0.000 1.176 19 A CA 2.181 54.279 52.037 0.103 0.000 0.631 19 A CB -0.721 18.313 19.000 0.056 0.000 0.814 19 A HN 0.881 nan 8.150 nan 0.000 0.446 20 A N 0.220 123.078 122.820 0.063 0.000 1.841 20 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 20 A C 1.734 179.331 177.584 0.023 0.000 1.195 20 A CA 1.891 53.936 52.037 0.013 0.000 0.611 20 A CB -0.867 18.119 19.000 -0.023 0.000 0.835 20 A HN 0.479 nan 8.150 nan 0.000 0.443 21 D N -0.989 119.441 120.400 0.051 0.000 2.106 21 D HA -0.201 4.439 4.640 -0.001 0.000 0.191 21 D C 1.585 177.922 176.300 0.062 0.000 0.997 21 D CA 1.803 55.827 54.000 0.040 0.000 0.834 21 D CB -0.381 40.463 40.800 0.074 0.000 0.956 21 D HN 0.439 nan 8.370 nan 0.000 0.448 22 F N 1.166 121.112 119.950 -0.006 0.000 2.126 22 F HA -0.232 4.295 4.527 -0.002 0.000 0.299 22 F C 2.340 178.134 175.800 -0.010 0.000 1.096 22 F CA 1.642 59.640 58.000 -0.003 0.000 1.255 22 F CB -0.283 38.720 39.000 0.005 0.000 0.997 22 F HN -0.070 nan 8.300 nan 0.000 0.479 23 Q N -0.627 119.180 119.800 0.012 0.000 2.167 23 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 23 Q C 1.903 177.815 176.000 -0.146 0.000 0.970 23 Q CA 2.005 57.756 55.803 -0.086 0.000 0.855 23 Q CB -0.193 28.552 28.738 0.011 0.000 0.911 23 Q HN 0.416 nan 8.270 nan 0.000 0.438 24 T N 1.489 115.973 114.554 -0.117 0.000 2.746 24 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 24 T C 1.751 176.373 174.700 -0.131 0.000 1.039 24 T CA 1.112 63.145 62.100 -0.111 0.000 1.142 24 T CB -0.246 68.562 68.868 -0.101 0.000 0.866 24 T HN 0.289 nan 8.240 nan 0.000 0.444 25 L N 0.855 121.971 121.223 -0.179 0.000 2.079 25 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 25 L C 2.610 179.352 176.870 -0.213 0.000 1.081 25 L CA 1.655 56.382 54.840 -0.189 0.000 0.752 25 L CB -0.284 41.641 42.059 -0.223 0.000 0.896 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 E N -0.546 119.465 120.200 -0.314 0.000 2.072 26 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 26 E C 2.178 178.707 176.600 -0.119 0.000 0.985 26 E CA 0.997 57.252 56.400 -0.243 0.000 0.801 26 E CB -0.196 29.336 29.700 -0.280 0.000 0.750 26 E HN 0.659 nan 8.360 nan 0.000 0.452 27 A N 1.325 124.087 122.820 -0.095 0.000 1.902 27 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 27 A C 2.158 179.736 177.584 -0.011 0.000 1.181 27 A CA 1.009 53.022 52.037 -0.041 0.000 0.623 27 A CB -0.532 18.450 19.000 -0.030 0.000 0.818 27 A HN 0.126 nan 8.150 nan 0.000 0.443 28 I N 0.300 120.869 120.570 -0.002 0.000 2.252 28 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 28 I C 2.483 178.623 176.117 0.037 0.000 1.102 28 I CA 1.712 63.051 61.300 0.064 0.000 1.385 28 I CB -0.423 37.643 38.000 0.109 0.000 1.064 28 I HN 0.634 nan 8.210 nan 0.000 0.414 29 E N 0.879 121.077 120.200 -0.003 0.000 2.516 29 E HA -0.128 4.221 4.350 -0.001 0.000 0.199 29 E C 1.374 177.966 176.600 -0.014 0.000 1.069 29 E CA 1.090 57.484 56.400 -0.009 0.000 0.876 29 E CB -0.182 29.502 29.700 -0.027 0.000 0.843 29 E HN 0.480 nan 8.360 nan 0.000 0.530 30 S N 0.031 115.722 115.700 -0.014 0.000 2.582 30 S HA 0.252 4.722 4.470 -0.001 0.000 0.234 30 S C 0.157 174.750 174.600 -0.010 0.000 0.961 30 S CA -0.658 57.535 58.200 -0.013 0.000 0.953 30 S CB 0.649 63.842 63.200 -0.013 0.000 0.800 30 S HN 0.065 nan 8.310 nan 0.000 0.471 31 V N 4.366 124.273 119.914 -0.011 0.000 2.407 31 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 31 V C -2.431 173.640 176.094 -0.038 0.000 1.018 31 V CA -2.257 60.030 62.300 -0.021 0.000 0.842 31 V CB 1.669 33.483 31.823 -0.015 0.000 0.996 31 V HN 0.236 nan 8.190 nan 0.000 0.426 32 P HA 0.044 nan 4.420 nan 0.000 0.261 32 P C 0.888 178.144 177.300 -0.075 0.000 1.183 32 P CA 0.068 63.140 63.100 -0.048 0.000 0.761 32 P CB 0.540 32.215 31.700 -0.040 0.000 0.785 33 R N 2.690 123.147 120.500 -0.072 0.000 2.165 33 R HA -0.206 4.133 4.340 -0.001 0.000 0.254 33 R C 2.175 178.400 176.300 -0.126 0.000 1.153 33 R CA 2.296 58.336 56.100 -0.100 0.000 0.971 33 R CB -1.763 28.497 30.300 -0.067 0.000 0.878 33 R HN 0.633 nan 8.270 nan 0.000 0.449 34 S N 1.217 116.862 115.700 -0.092 0.000 2.387 34 S HA -0.180 4.289 4.470 -0.001 0.000 0.230 34 S C 1.585 176.119 174.600 -0.110 0.000 1.035 34 S CA 1.452 59.599 58.200 -0.088 0.000 1.014 34 S CB -0.241 62.922 63.200 -0.061 0.000 0.836 34 S HN 0.484 nan 8.310 nan 0.000 0.466 35 E N 0.641 120.772 120.200 -0.115 0.000 2.489 35 E HA 0.150 4.499 4.350 -0.001 0.000 0.193 35 E C 2.087 178.570 176.600 -0.194 0.000 1.057 35 E CA -0.154 56.174 56.400 -0.120 0.000 0.866 35 E CB 0.023 29.674 29.700 -0.083 0.000 0.916 35 E HN 0.522 nan 8.360 nan 0.000 0.500 36 R N 0.220 120.538 120.500 -0.303 0.000 2.115 36 R HA -0.028 4.312 4.340 -0.001 0.000 0.226 36 R C 2.401 178.200 176.300 -0.835 0.000 1.100 36 R CA 1.052 56.782 56.100 -0.615 0.000 0.980 36 R CB -0.229 29.603 30.300 -0.780 0.000 0.875 36 R HN 0.152 nan 8.270 nan 0.000 0.445 37 G N 0.919 109.419 108.800 -0.500 0.000 2.422 37 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 37 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 37 G C 1.345 176.147 174.900 -0.163 0.000 1.146 37 G CA 0.571 45.480 45.100 -0.318 0.000 0.769 37 G HN 0.190 nan 8.290 nan 0.000 0.547 38 E N -0.047 120.070 120.200 -0.139 0.000 2.158 38 E HA 0.095 4.445 4.350 -0.001 0.000 0.191 38 E C 2.360 178.949 176.600 -0.019 0.000 0.982 38 E CA 0.025 56.392 56.400 -0.054 0.000 0.823 38 E CB -0.353 29.318 29.700 -0.049 0.000 0.766 38 E HN 0.365 nan 8.360 nan 0.000 0.468 39 L N -0.319 120.863 121.223 -0.067 0.000 2.027 39 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 39 L C 1.839 178.839 176.870 0.215 0.000 1.074 39 L CA 1.249 56.107 54.840 0.031 0.000 0.745 39 L CB -0.290 41.757 42.059 -0.020 0.000 0.898 39 L HN 0.145 nan 8.230 nan 0.000 0.433 40 F N 0.457 120.404 119.950 -0.004 0.000 2.102 40 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 40 F C 2.834 178.655 175.800 0.036 0.000 1.105 40 F CA 1.452 59.452 58.000 -0.001 0.000 1.239 40 F CB -1.321 37.655 39.000 -0.040 0.000 0.991 40 F HN 0.168 nan 8.300 nan 0.000 0.474 41 R N 0.803 121.439 120.500 0.227 0.000 2.097 41 R HA -0.229 4.111 4.340 -0.001 0.000 0.236 41 R C 1.922 178.321 176.300 0.165 0.000 1.135 41 R CA 2.328 58.529 56.100 0.168 0.000 0.934 41 R CB -0.606 29.756 30.300 0.103 0.000 0.846 41 R HN 0.299 nan 8.270 nan 0.000 0.431 42 N N -0.214 118.557 118.700 0.118 0.000 2.149 42 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 42 N C 1.729 177.291 175.510 0.087 0.000 1.019 42 N CA 1.430 54.530 53.050 0.084 0.000 0.857 42 N CB -0.175 38.347 38.487 0.058 0.000 0.997 42 N HN 0.378 nan 8.380 nan 0.000 0.426 43 A N 0.257 123.152 122.820 0.124 0.000 1.930 43 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 43 A C 1.945 179.586 177.584 0.094 0.000 1.175 43 A CA 0.929 53.026 52.037 0.099 0.000 0.627 43 A CB -0.742 18.327 19.000 0.116 0.000 0.815 43 A HN 0.361 nan 8.150 nan 0.000 0.443 44 F N 0.754 120.686 119.950 -0.030 0.000 2.163 44 F HA -0.091 4.435 4.527 -0.001 0.000 0.297 44 F C 2.014 177.765 175.800 -0.082 0.000 1.094 44 F CA 1.067 59.019 58.000 -0.080 0.000 1.290 44 F CB -0.069 38.868 39.000 -0.106 0.000 1.017 44 F HN 0.113 nan 8.300 nan 0.000 0.483 45 I N 0.308 120.859 120.570 -0.031 0.000 2.142 45 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 45 I C 2.663 178.699 176.117 -0.136 0.000 1.078 45 I CA 1.844 63.076 61.300 -0.112 0.000 1.343 45 I CB -1.812 36.184 38.000 -0.008 0.000 1.046 45 I HN 0.268 nan 8.210 nan 0.000 0.405 46 S N 0.984 116.642 115.700 -0.070 0.000 2.399 46 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 46 S C 2.193 176.741 174.600 -0.086 0.000 1.022 46 S CA 1.046 59.211 58.200 -0.059 0.000 0.983 46 S CB -1.291 61.896 63.200 -0.021 0.000 0.803 46 S HN 0.471 nan 8.310 nan 0.000 0.480 47 G N 2.170 110.896 108.800 -0.124 0.000 2.433 47 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.216 47 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.216 47 G C 1.460 176.252 174.900 -0.180 0.000 1.186 47 G CA 1.151 46.167 45.100 -0.141 0.000 0.779 47 G HN 0.386 nan 8.290 nan 0.000 0.543 48 M N 1.171 120.571 119.600 -0.334 0.000 2.374 48 M HA 0.103 4.583 4.480 -0.001 0.000 0.264 48 M C 2.856 179.089 176.300 -0.111 0.000 1.067 48 M CA 0.905 56.027 55.300 -0.298 0.000 1.103 48 M CB -0.952 31.345 32.600 -0.506 0.000 1.402 48 M HN 0.346 nan 8.290 nan 0.000 0.444 49 A N 0.176 122.935 122.820 -0.103 0.000 1.872 49 A HA -0.101 4.219 4.320 -0.001 0.000 0.214 49 A C 2.063 179.630 177.584 -0.027 0.000 1.187 49 A CA 1.012 53.017 52.037 -0.052 0.000 0.614 49 A CB -0.622 18.348 19.000 -0.051 0.000 0.826 49 A HN 0.326 nan 8.150 nan 0.000 0.442 50 L N -0.278 120.927 121.223 -0.030 0.000 2.013 50 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 50 L C 2.356 179.221 176.870 -0.009 0.000 1.073 50 L CA 2.503 57.331 54.840 -0.021 0.000 0.753 50 L CB -1.609 40.441 42.059 -0.016 0.000 0.890 50 L HN 0.734 nan 8.230 nan 0.000 0.432 51 H N -0.647 118.375 119.070 -0.080 0.000 2.387 51 H HA -0.191 4.364 4.556 -0.001 0.000 0.299 51 H C 2.202 177.498 175.328 -0.053 0.000 1.099 51 H CA 1.965 57.972 56.048 -0.069 0.000 1.315 51 H CB 0.165 29.869 29.762 -0.097 0.000 1.380 51 H HN 0.457 nan 8.280 nan 0.000 0.513 52 Q N -0.708 119.099 119.800 0.013 0.000 2.224 52 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 52 Q C 2.031 177.988 176.000 -0.071 0.000 0.970 52 Q CA 0.892 56.683 55.803 -0.020 0.000 0.865 52 Q CB 0.092 28.842 28.738 0.020 0.000 0.922 52 Q HN 0.372 nan 8.270 nan 0.000 0.445 53 L N 0.409 121.593 121.223 -0.065 0.000 2.056 53 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 53 L C 0.317 177.142 176.870 -0.074 0.000 1.078 53 L CA 1.521 56.330 54.840 -0.051 0.000 0.749 53 L CB 0.296 42.332 42.059 -0.038 0.000 0.901 53 L HN 0.126 nan 8.230 nan 0.000 0.433 54 D N -2.223 118.102 120.400 -0.126 0.000 2.414 54 D HA 0.046 4.685 4.640 -0.001 0.000 0.187 54 D C -2.307 173.860 176.300 -0.222 0.000 1.255 54 D CA -0.807 53.107 54.000 -0.144 0.000 0.825 54 D CB 1.498 42.257 40.800 -0.069 0.000 1.912 54 D HN -0.175 nan 8.370 nan 0.000 0.530 55 P HA -0.182 nan 4.420 nan 0.000 0.219 55 P C 0.925 178.166 177.300 -0.098 0.000 1.144 55 P CA 0.950 63.800 63.100 -0.415 0.000 0.806 55 P CB 0.454 31.956 31.700 -0.330 0.000 0.771 56 R N -0.827 119.633 120.500 -0.066 0.000 2.153 56 R HA 0.106 4.445 4.340 -0.001 0.000 0.218 56 R C 2.682 178.982 176.300 0.000 0.000 1.072 56 R CA 0.427 56.519 56.100 -0.014 0.000 0.990 56 R CB -1.009 29.286 30.300 -0.009 0.000 0.889 56 R HN 0.196 nan 8.270 nan 0.000 0.452 57 L N 1.224 122.438 121.223 -0.014 0.000 1.971 57 L HA -0.176 4.163 4.340 -0.001 0.000 0.215 57 L C -0.603 176.278 176.870 0.018 0.000 1.072 57 L CA 1.828 56.670 54.840 0.002 0.000 0.758 57 L CB -1.193 40.859 42.059 -0.011 0.000 0.889 57 L HN 0.181 nan 8.230 nan 0.000 0.433 58 P HA -0.169 nan 4.420 nan 0.000 0.218 58 P C 1.774 179.086 177.300 0.019 0.000 1.148 58 P CA 1.665 64.779 63.100 0.023 0.000 0.822 58 P CB -0.171 31.550 31.700 0.036 0.000 0.784 59 V N -1.462 118.471 119.914 0.031 0.000 2.591 59 V HA -0.117 4.002 4.120 -0.001 0.000 0.249 59 V C 2.167 178.272 176.094 0.019 0.000 1.053 59 V CA 1.258 63.573 62.300 0.025 0.000 1.068 59 V CB -1.319 30.525 31.823 0.035 0.000 0.689 59 V HN -0.126 nan 8.190 nan 0.000 0.462 60 L N -0.041 121.196 121.223 0.024 0.000 2.027 60 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 60 L C 2.454 179.345 176.870 0.036 0.000 1.074 60 L CA 2.068 56.927 54.840 0.030 0.000 0.745 60 L CB -1.106 40.974 42.059 0.035 0.000 0.898 60 L HN 0.325 nan 8.230 nan 0.000 0.433 61 L N -1.516 119.728 121.223 0.036 0.000 2.083 61 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 61 L C 2.328 179.155 176.870 -0.072 0.000 1.083 61 L CA 1.391 56.249 54.840 0.030 0.000 0.752 61 L CB -0.847 41.240 42.059 0.047 0.000 0.899 61 L HN 0.269 nan 8.230 nan 0.000 0.433 62 T N 0.043 114.564 114.554 -0.054 0.000 2.674 62 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 62 T C 2.023 176.694 174.700 -0.048 0.000 1.039 62 T CA 1.436 63.495 62.100 -0.069 0.000 1.150 62 T CB -0.264 68.585 68.868 -0.031 0.000 0.864 62 T HN 0.445 nan 8.240 nan 0.000 0.427 63 A N 0.706 123.518 122.820 -0.013 0.000 1.940 63 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 63 A C 2.261 179.849 177.584 0.006 0.000 1.176 63 A CA 1.317 53.356 52.037 0.003 0.000 0.631 63 A CB -0.718 18.292 19.000 0.016 0.000 0.814 63 A HN 0.568 nan 8.150 nan 0.000 0.446 64 I N -0.875 119.703 120.570 0.013 0.000 3.226 64 I HA 0.130 4.299 4.170 -0.001 0.000 0.277 64 I C 0.635 176.768 176.117 0.026 0.000 1.243 64 I CA -0.091 61.237 61.300 0.047 0.000 1.459 64 I CB 0.033 38.100 38.000 0.112 0.000 1.093 64 I HN 0.254 nan 8.210 nan 0.000 0.453 65 L N 2.085 123.247 121.223 -0.102 0.000 2.653 65 L HA -0.095 4.244 4.340 -0.001 0.000 0.288 65 L C 0.171 177.000 176.870 -0.069 0.000 1.243 65 L CA 0.967 55.664 54.840 -0.238 0.000 0.906 65 L CB 0.062 41.931 42.059 -0.316 0.000 1.154 65 L HN 0.414 nan 8.230 nan 0.000 0.498 66 S N 1.752 117.446 115.700 -0.010 0.000 2.655 66 S HA 0.262 4.731 4.470 -0.001 0.000 0.266 66 S C 0.096 174.750 174.600 0.090 0.000 1.149 66 S CA -0.705 57.525 58.200 0.050 0.000 0.818 66 S CB 1.055 64.298 63.200 0.071 0.000 1.130 66 S HN 0.566 nan 8.310 nan 0.000 0.476 67 E N 0.675 120.925 120.200 0.083 0.000 2.409 67 E HA 0.077 4.426 4.350 -0.001 0.000 0.198 67 E C 0.929 177.590 176.600 0.102 0.000 1.024 67 E CA 0.968 57.420 56.400 0.087 0.000 0.861 67 E CB -0.180 29.561 29.700 0.068 0.000 0.788 67 E HN 0.704 nan 8.360 nan 0.000 0.521 68 E N -0.348 119.920 120.200 0.114 0.000 2.474 68 E HA 0.060 4.409 4.350 -0.001 0.000 0.195 68 E C -0.337 176.350 176.600 0.145 0.000 1.039 68 E CA -0.508 55.953 56.400 0.102 0.000 0.881 68 E CB 0.115 29.860 29.700 0.075 0.000 0.970 68 E HN 0.128 nan 8.360 nan 0.000 0.486 69 F N 2.156 122.111 119.950 0.009 0.000 2.642 69 F HA -0.075 4.452 4.527 -0.001 0.000 0.371 69 F C 0.490 176.290 175.800 -0.000 0.000 1.120 69 F CA 0.169 58.171 58.000 0.004 0.000 1.331 69 F CB 0.480 39.482 39.000 0.004 0.000 1.044 69 F HN -0.150 nan 8.300 nan 0.000 0.594 70 S N 3.431 118.780 115.700 -0.584 0.000 2.596 70 S HA 0.702 5.171 4.470 -0.001 0.000 0.270 70 S C 0.158 174.409 174.600 -0.581 0.000 1.155 70 S CA -0.508 57.429 58.200 -0.438 0.000 0.827 70 S CB 1.070 64.150 63.200 -0.200 0.000 1.130 70 S HN 1.010 nan 8.310 nan 0.000 0.467 71 A N 0.920 123.527 122.820 -0.355 0.000 1.940 71 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 71 A C 1.727 179.162 177.584 -0.248 0.000 1.176 71 A CA 2.327 54.189 52.037 -0.292 0.000 0.631 71 A CB -1.371 17.521 19.000 -0.180 0.000 0.814 71 A HN 0.927 nan 8.150 nan 0.000 0.446 72 D N -0.582 119.704 120.400 -0.190 0.000 2.092 72 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 72 D C 2.143 178.366 176.300 -0.127 0.000 0.994 72 D CA 1.693 55.619 54.000 -0.125 0.000 0.828 72 D CB -0.310 40.442 40.800 -0.080 0.000 0.963 72 D HN 0.580 nan 8.370 nan 0.000 0.450 73 Q N -0.543 119.156 119.800 -0.167 0.000 2.197 73 Q HA -0.129 4.210 4.340 -0.001 0.000 0.207 73 Q C 2.281 178.221 176.000 -0.100 0.000 0.984 73 Q CA 1.132 56.868 55.803 -0.111 0.000 0.869 73 Q CB 0.086 28.765 28.738 -0.098 0.000 0.906 73 Q HN 0.255 nan 8.270 nan 0.000 0.426 74 V N -0.352 119.440 119.914 -0.203 0.000 2.548 74 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 74 V C 2.071 178.093 176.094 -0.121 0.000 1.055 74 V CA 1.083 63.306 62.300 -0.129 0.000 1.065 74 V CB -0.179 31.537 31.823 -0.178 0.000 0.681 74 V HN 0.165 nan 8.190 nan 0.000 0.462 75 V N 0.504 120.329 119.914 -0.147 0.000 2.346 75 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 75 V C 2.855 178.929 176.094 -0.034 0.000 1.037 75 V CA 2.433 64.634 62.300 -0.166 0.000 1.029 75 V CB -0.895 30.824 31.823 -0.174 0.000 0.663 75 V HN 0.745 nan 8.190 nan 0.000 0.454 76 T N -0.658 113.898 114.554 0.004 0.000 2.788 76 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 76 T C 1.907 176.636 174.700 0.048 0.000 1.044 76 T CA 1.566 63.698 62.100 0.053 0.000 1.139 76 T CB -0.349 68.542 68.868 0.038 0.000 0.867 76 T HN 0.200 nan 8.240 nan 0.000 0.454 77 L N 0.177 121.415 121.223 0.024 0.000 2.191 77 L HA 0.215 4.554 4.340 -0.001 0.000 0.212 77 L C 2.271 179.159 176.870 0.030 0.000 1.103 77 L CA 1.131 55.990 54.840 0.033 0.000 0.769 77 L CB -0.944 41.140 42.059 0.041 0.000 0.908 77 L HN 0.319 nan 8.230 nan 0.000 0.438 78 L N -1.941 119.288 121.223 0.010 0.000 2.240 78 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 78 L C 2.423 179.355 176.870 0.103 0.000 1.106 78 L CA 1.290 56.132 54.840 0.004 0.000 0.793 78 L CB -0.543 41.445 42.059 -0.119 0.000 0.927 78 L HN 0.173 nan 8.230 nan 0.000 0.446 79 S N -0.878 114.916 115.700 0.157 0.000 2.338 79 S HA -0.159 4.310 4.470 -0.001 0.000 0.218 79 S C 1.761 176.434 174.600 0.121 0.000 1.032 79 S CA 0.916 59.248 58.200 0.219 0.000 0.999 79 S CB -0.234 63.096 63.200 0.217 0.000 0.905 79 S HN 0.462 nan 8.310 nan 0.000 0.439 80 Q N 0.451 120.301 119.800 0.082 0.000 2.173 80 Q HA -0.161 4.178 4.340 -0.001 0.000 0.208 80 Q C 2.363 178.390 176.000 0.044 0.000 0.989 80 Q CA 1.804 57.639 55.803 0.053 0.000 0.872 80 Q CB -1.040 27.724 28.738 0.043 0.000 0.909 80 Q HN 0.549 nan 8.270 nan 0.000 0.420 81 T N -1.104 113.477 114.554 0.045 0.000 2.976 81 T HA -0.012 4.337 4.350 -0.001 0.000 0.257 81 T C 1.704 176.424 174.700 0.034 0.000 1.051 81 T CA 1.327 63.445 62.100 0.030 0.000 1.141 81 T CB 0.151 69.029 68.868 0.017 0.000 0.881 81 T HN 0.199 nan 8.240 nan 0.000 0.461 82 T N -0.794 113.798 114.554 0.063 0.000 2.990 82 T HA 0.396 4.745 4.350 -0.001 0.000 0.249 82 T C 1.293 176.048 174.700 0.091 0.000 1.039 82 T CA 0.877 63.023 62.100 0.077 0.000 1.036 82 T CB 0.001 68.932 68.868 0.105 0.000 0.994 82 T HN 0.577 nan 8.240 nan 0.000 0.489 83 G N 0.887 109.747 108.800 0.100 0.000 2.176 83 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 83 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 83 G C 0.118 175.062 174.900 0.073 0.000 0.979 83 G CA 0.001 45.139 45.100 0.064 0.000 0.641 83 G HN 0.569 nan 8.290 nan 0.000 0.530 84 W N 2.108 123.402 121.300 -0.011 0.000 2.391 84 W HA 0.471 5.130 4.660 -0.001 0.000 0.339 84 W C 0.511 177.024 176.519 -0.010 0.000 1.252 84 W CA 1.067 58.406 57.345 -0.011 0.000 1.304 84 W CB 0.446 29.899 29.460 -0.011 0.000 1.179 84 W HN 0.160 nan 8.180 nan 0.000 0.567 85 K N 6.652 126.310 120.400 -1.237 0.000 2.502 85 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 85 K C -2.575 173.030 176.600 -1.657 0.000 0.938 85 K CA -2.058 53.542 56.287 -1.145 0.000 0.819 85 K CB 1.846 34.040 32.500 -0.511 0.000 1.333 85 K HN 0.086 nan 8.250 nan 0.000 0.434 86 P HA -0.034 nan 4.420 nan 0.000 0.261 86 P C -0.266 176.816 177.300 -0.363 0.000 1.183 86 P CA 0.437 63.185 63.100 -0.586 0.000 0.761 86 P CB 0.838 32.418 31.700 -0.199 0.000 0.785 87 S N 2.416 117.999 115.700 -0.194 0.000 2.527 87 S HA 0.094 4.563 4.470 -0.001 0.000 0.227 87 S C 0.445 175.024 174.600 -0.035 0.000 1.059 87 S CA 0.344 58.478 58.200 -0.111 0.000 0.919 87 S CB 0.201 63.364 63.200 -0.061 0.000 0.805 87 S HN 0.455 nan 8.310 nan 0.000 0.500 88 Q N -0.158 119.651 119.800 0.015 0.000 2.496 88 Q HA 0.842 5.181 4.340 -0.001 0.000 0.286 88 Q C -1.332 174.689 176.000 0.035 0.000 1.103 88 Q CA -0.922 54.896 55.803 0.025 0.000 0.813 88 Q CB 2.279 31.043 28.738 0.043 0.000 1.444 88 Q HN 0.361 nan 8.270 nan 0.000 0.443 89 A N 0.640 123.476 122.820 0.026 0.000 2.583 89 A HA 0.257 4.576 4.320 -0.001 0.000 0.292 89 A C -1.636 175.959 177.584 0.019 0.000 1.045 89 A CA -0.777 51.277 52.037 0.028 0.000 0.672 89 A CB 1.131 20.143 19.000 0.019 0.000 1.283 89 A HN 0.710 nan 8.150 nan 0.000 0.419 90 D N 0.306 120.717 120.400 0.019 0.000 2.515 90 D HA 0.044 4.683 4.640 -0.001 0.000 0.232 90 D C 1.040 177.345 176.300 0.009 0.000 1.157 90 D CA 0.379 54.387 54.000 0.013 0.000 0.871 90 D CB 0.535 41.342 40.800 0.012 0.000 1.200 90 D HN 0.407 nan 8.370 nan 0.000 0.466 91 I N 3.133 123.707 120.570 0.006 0.000 2.876 91 I HA -0.112 4.057 4.170 -0.001 0.000 0.264 91 I C 2.462 178.580 176.117 0.003 0.000 1.204 91 I CA 0.103 61.405 61.300 0.004 0.000 1.485 91 I CB -0.093 37.909 38.000 0.003 0.000 1.103 91 I HN 0.278 nan 8.210 nan 0.000 0.446 92 R N 1.451 121.953 120.500 0.003 0.000 2.127 92 R HA -0.066 4.274 4.340 -0.001 0.000 0.238 92 R C 1.659 177.960 176.300 0.002 0.000 1.134 92 R CA 1.187 57.289 56.100 0.003 0.000 0.975 92 R CB -0.271 30.031 30.300 0.003 0.000 0.865 92 R HN 0.270 nan 8.270 nan 0.000 0.447 93 A N 1.371 124.192 122.820 0.003 0.000 2.711 93 A HA 0.031 4.350 4.320 -0.001 0.000 0.242 93 A C 0.696 178.280 177.584 -0.000 0.000 1.607 93 A CA 0.200 52.238 52.037 0.002 0.000 1.370 93 A CB -0.193 18.810 19.000 0.005 0.000 0.934 93 A HN 0.140 nan 8.150 nan 0.000 0.628 94 V N 1.048 120.961 119.914 -0.001 0.000 2.847 94 V HA 0.309 4.428 4.120 -0.001 0.000 0.364 94 V C 0.397 176.489 176.094 -0.003 0.000 1.374 94 V CA 0.088 62.387 62.300 -0.002 0.000 1.542 94 V CB -1.551 30.271 31.823 -0.002 0.000 1.471 94 V HN 0.701 nan 8.190 nan 0.000 0.557 95 L N 1.335 122.556 121.223 -0.003 0.000 3.938 95 L HA -0.155 4.185 4.340 -0.001 0.000 0.405 95 L C 0.200 177.070 176.870 -0.001 0.000 1.202 95 L CA 0.766 55.604 54.840 -0.003 0.000 0.920 95 L CB -2.630 39.427 42.059 -0.004 0.000 2.054 95 L HN 0.792 nan 8.230 nan 0.000 0.815 96 T N 0.000 114.554 114.554 -0.000 0.000 3.816 96 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 96 T CA 0.000 nan 62.100 nan 0.000 1.349 96 T CB 0.000 nan 68.868 nan 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658