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 1h7c_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRVRQIKIKT GVVRRLVKER VXYEKEAKQQ EEKIEKXRAE DGENYDIKKQ DATA SEQUENCE AEILQESRXX IPDCQRRLEA AYLDLQRILE NEKDLEEAEE YKEARLVLDS DATA SEQUENCE VKL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.306 177.300 0.010 0.000 1.155 4 P CA 0.000 63.105 63.100 0.008 0.000 0.800 4 P CB 0.000 31.704 31.700 0.007 0.000 0.726 5 R N 0.377 120.885 120.500 0.015 0.000 2.148 5 R HA 0.081 4.421 4.340 0.000 0.000 0.223 5 R C 1.820 178.134 176.300 0.023 0.000 1.088 5 R CA 1.121 57.232 56.100 0.018 0.000 0.985 5 R CB -0.481 29.834 30.300 0.026 0.000 0.880 5 R HN 0.073 nan 8.270 nan 0.000 0.451 6 V N 0.920 120.850 119.914 0.026 0.000 2.358 6 V HA -0.220 3.900 4.120 0.000 0.000 0.246 6 V C 2.349 178.453 176.094 0.017 0.000 1.047 6 V CA 1.749 64.067 62.300 0.030 0.000 1.035 6 V CB -0.441 31.400 31.823 0.029 0.000 0.658 6 V HN 0.179 nan 8.190 nan 0.000 0.452 7 R N 0.280 120.786 120.500 0.011 0.000 2.083 7 R HA -0.225 4.115 4.340 0.000 0.000 0.237 7 R C 2.403 178.704 176.300 0.001 0.000 1.137 7 R CA 2.137 58.240 56.100 0.006 0.000 0.951 7 R CB -0.569 29.734 30.300 0.005 0.000 0.851 7 R HN 0.613 nan 8.270 nan 0.000 0.434 8 Q N -0.307 119.493 119.800 -0.000 0.000 2.124 8 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 8 Q C 1.799 177.790 176.000 -0.016 0.000 0.977 8 Q CA 1.599 57.398 55.803 -0.007 0.000 0.850 8 Q CB 0.014 28.748 28.738 -0.007 0.000 0.901 8 Q HN 0.354 nan 8.270 nan 0.000 0.429 9 I N 0.944 121.505 120.570 -0.015 0.000 2.179 9 I HA -0.254 3.916 4.170 0.000 0.000 0.242 9 I C 2.357 178.456 176.117 -0.031 0.000 1.088 9 I CA 1.363 62.642 61.300 -0.035 0.000 1.357 9 I CB -1.099 36.888 38.000 -0.022 0.000 1.051 9 I HN 0.183 nan 8.210 nan 0.000 0.409 10 K N 1.484 121.877 120.400 -0.013 0.000 2.026 10 K HA -0.129 4.191 4.320 0.000 0.000 0.208 10 K C 1.972 178.564 176.600 -0.012 0.000 1.048 10 K CA 1.353 57.635 56.287 -0.010 0.000 0.929 10 K CB -0.334 32.166 32.500 -0.001 0.000 0.713 10 K HN 0.092 nan 8.250 nan 0.000 0.439 11 I N 1.155 121.719 120.570 -0.011 0.000 2.127 11 I HA -0.281 3.889 4.170 0.000 0.000 0.241 11 I C 1.929 178.038 176.117 -0.014 0.000 1.075 11 I CA 1.623 62.917 61.300 -0.010 0.000 1.334 11 I CB -0.879 37.117 38.000 -0.007 0.000 1.040 11 I HN 0.237 nan 8.210 nan 0.000 0.405 12 K N 0.036 120.423 120.400 -0.022 0.000 2.147 12 K HA -0.124 4.196 4.320 0.000 0.000 0.205 12 K C 2.006 178.588 176.600 -0.030 0.000 1.049 12 K CA 1.636 57.907 56.287 -0.027 0.000 0.936 12 K CB -0.216 32.259 32.500 -0.042 0.000 0.722 12 K HN 0.322 nan 8.250 nan 0.000 0.446 13 T N 0.056 114.589 114.554 -0.034 0.000 2.857 13 T HA -0.081 4.269 4.350 0.000 0.000 0.266 13 T C 1.960 176.651 174.700 -0.015 0.000 1.048 13 T CA 1.351 63.432 62.100 -0.031 0.000 1.139 13 T CB -0.391 68.456 68.868 -0.034 0.000 0.874 13 T HN 0.463 nan 8.240 nan 0.000 0.455 14 G N 1.107 109.900 108.800 -0.012 0.000 2.422 14 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 14 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 14 G C 1.673 176.571 174.900 -0.003 0.000 1.146 14 G CA 0.757 45.853 45.100 -0.006 0.000 0.769 14 G HN 0.428 nan 8.290 nan 0.000 0.547 15 V N 0.494 120.407 119.914 -0.002 0.000 2.295 15 V HA -0.165 3.955 4.120 0.000 0.000 0.246 15 V C 3.014 179.115 176.094 0.011 0.000 1.049 15 V CA 1.472 63.774 62.300 0.004 0.000 1.024 15 V CB -0.392 31.433 31.823 0.004 0.000 0.648 15 V HN 0.250 nan 8.190 nan 0.000 0.447 16 V N -0.076 119.845 119.914 0.011 0.000 2.343 16 V HA -0.272 3.848 4.120 0.000 0.000 0.247 16 V C 2.600 178.707 176.094 0.021 0.000 1.051 16 V CA 2.098 64.415 62.300 0.027 0.000 1.036 16 V CB -0.811 31.031 31.823 0.032 0.000 0.654 16 V HN 0.474 nan 8.190 nan 0.000 0.451 17 R N -0.223 120.283 120.500 0.010 0.000 2.091 17 R HA -0.177 4.163 4.340 0.000 0.000 0.238 17 R C 2.542 178.841 176.300 -0.001 0.000 1.136 17 R CA 1.754 57.856 56.100 0.004 0.000 0.959 17 R CB -0.387 29.912 30.300 -0.001 0.000 0.856 17 R HN 0.486 nan 8.270 nan 0.000 0.437 18 R N 0.443 120.942 120.500 -0.002 0.000 2.081 18 R HA -0.068 4.272 4.340 0.000 0.000 0.235 18 R C 2.345 178.641 176.300 -0.007 0.000 1.131 18 R CA 1.148 57.243 56.100 -0.008 0.000 0.960 18 R CB -0.320 29.978 30.300 -0.004 0.000 0.856 18 R HN 0.209 nan 8.270 nan 0.000 0.436 19 L N 0.137 121.366 121.223 0.009 0.000 2.141 19 L HA -0.133 4.207 4.340 0.000 0.000 0.209 19 L C 2.275 179.152 176.870 0.013 0.000 1.094 19 L CA 0.722 55.573 54.840 0.020 0.000 0.763 19 L CB -0.284 41.796 42.059 0.034 0.000 0.908 19 L HN 0.043 nan 8.230 nan 0.000 0.437 20 V N -0.356 119.563 119.914 0.008 0.000 2.358 20 V HA -0.224 3.896 4.120 0.000 0.000 0.246 20 V C 2.541 178.624 176.094 -0.019 0.000 1.047 20 V CA 1.449 63.751 62.300 0.002 0.000 1.035 20 V CB -0.438 31.389 31.823 0.008 0.000 0.658 20 V HN 0.368 nan 8.190 nan 0.000 0.452 21 K N 0.233 120.613 120.400 -0.032 0.000 2.097 21 K HA -0.134 4.186 4.320 0.000 0.000 0.205 21 K C 2.014 178.548 176.600 -0.110 0.000 1.050 21 K CA 1.279 57.530 56.287 -0.059 0.000 0.938 21 K CB -0.405 32.061 32.500 -0.057 0.000 0.718 21 K HN 0.591 nan 8.250 nan 0.000 0.442 22 E N 0.493 120.623 120.200 -0.117 0.000 2.077 22 E HA -0.173 4.177 4.350 0.000 0.000 0.193 22 E C 2.234 178.709 176.600 -0.207 0.000 0.989 22 E CA 0.837 57.095 56.400 -0.236 0.000 0.800 22 E CB -0.101 29.535 29.700 -0.107 0.000 0.746 22 E HN 0.226 nan 8.360 nan 0.000 0.452 23 R N 1.308 121.792 120.500 -0.026 0.000 2.073 23 R HA -0.091 4.249 4.340 0.000 0.000 0.234 23 R C 1.094 177.401 176.300 0.011 0.000 1.134 23 R CA 0.707 56.838 56.100 0.052 0.000 0.952 23 R CB -0.284 30.040 30.300 0.040 0.000 0.850 23 R HN -0.049 nan 8.270 nan 0.000 0.433 27 E N 1.826 122.115 120.200 0.149 0.000 2.077 27 E HA -0.222 4.128 4.350 0.000 0.000 0.193 27 E C 1.726 178.355 176.600 0.048 0.000 0.989 27 E CA 1.521 57.968 56.400 0.078 0.000 0.800 27 E CB 0.044 29.774 29.700 0.050 0.000 0.746 27 E HN 0.275 nan 8.360 nan 0.000 0.452 28 K N 1.224 121.644 120.400 0.034 0.000 2.026 28 K HA -0.220 4.100 4.320 0.000 0.000 0.208 28 K C 2.139 178.755 176.600 0.026 0.000 1.048 28 K CA 1.455 57.753 56.287 0.018 0.000 0.929 28 K CB 0.014 32.514 32.500 0.001 0.000 0.713 28 K HN 0.016 nan 8.250 nan 0.000 0.439 29 E N -0.201 120.023 120.200 0.041 0.000 2.051 29 E HA -0.203 4.147 4.350 0.000 0.000 0.192 29 E C 1.784 178.410 176.600 0.042 0.000 0.991 29 E CA 1.161 57.589 56.400 0.046 0.000 0.799 29 E CB -0.119 29.628 29.700 0.077 0.000 0.748 29 E HN 0.439 nan 8.360 nan 0.000 0.449 30 A N 1.387 124.239 122.820 0.053 0.000 1.898 30 A HA -0.204 4.116 4.320 0.000 0.000 0.216 30 A C 2.092 179.687 177.584 0.018 0.000 1.181 30 A CA 1.664 53.721 52.037 0.032 0.000 0.620 30 A CB -0.462 18.557 19.000 0.032 0.000 0.819 30 A HN 0.191 nan 8.150 nan 0.000 0.442 31 K N -0.402 120.010 120.400 0.020 0.000 2.026 31 K HA -0.251 4.069 4.320 0.000 0.000 0.208 31 K C 2.317 178.921 176.600 0.008 0.000 1.048 31 K CA 1.826 58.119 56.287 0.011 0.000 0.929 31 K CB -0.232 32.274 32.500 0.011 0.000 0.713 31 K HN 0.633 nan 8.250 nan 0.000 0.439 32 Q N 0.236 120.042 119.800 0.010 0.000 2.084 32 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 32 Q C 2.149 178.152 176.000 0.005 0.000 0.978 32 Q CA 1.838 57.645 55.803 0.007 0.000 0.844 32 Q CB -0.026 28.717 28.738 0.008 0.000 0.898 32 Q HN 0.280 nan 8.270 nan 0.000 0.426 33 Q N 0.524 120.328 119.800 0.006 0.000 2.172 33 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 33 Q C 1.617 177.615 176.000 -0.003 0.000 0.964 33 Q CA 1.829 57.633 55.803 0.001 0.000 0.855 33 Q CB -0.049 28.690 28.738 0.002 0.000 0.918 33 Q HN 0.391 nan 8.270 nan 0.000 0.444 34 E N 0.512 120.711 120.200 -0.002 0.000 2.106 34 E HA -0.168 4.182 4.350 0.000 0.000 0.192 34 E C 1.534 178.131 176.600 -0.004 0.000 0.984 34 E CA 1.548 57.946 56.400 -0.005 0.000 0.806 34 E CB -0.104 29.594 29.700 -0.004 0.000 0.750 34 E HN 0.535 nan 8.360 nan 0.000 0.458 35 E N 0.199 120.398 120.200 -0.002 0.000 2.077 35 E HA -0.201 4.149 4.350 0.000 0.000 0.193 35 E C 1.952 178.550 176.600 -0.002 0.000 0.989 35 E CA 1.165 57.565 56.400 -0.002 0.000 0.800 35 E CB -0.109 29.591 29.700 -0.000 0.000 0.746 35 E HN 0.194 nan 8.360 nan 0.000 0.452 36 K N 0.944 121.343 120.400 -0.002 0.000 2.097 36 K HA -0.143 4.177 4.320 0.000 0.000 0.206 36 K C 2.039 178.636 176.600 -0.006 0.000 1.049 36 K CA 1.013 57.298 56.287 -0.003 0.000 0.933 36 K CB -0.023 32.475 32.500 -0.003 0.000 0.717 36 K HN 0.065 nan 8.250 nan 0.000 0.442 37 I N 1.134 121.699 120.570 -0.008 0.000 2.252 37 I HA -0.239 3.931 4.170 0.000 0.000 0.245 37 I C 2.108 178.220 176.117 -0.008 0.000 1.102 37 I CA 1.347 62.640 61.300 -0.012 0.000 1.385 37 I CB -0.215 37.776 38.000 -0.015 0.000 1.064 37 I HN 0.277 nan 8.210 nan 0.000 0.414 38 E N 0.780 120.977 120.200 -0.006 0.000 2.077 38 E HA -0.153 4.197 4.350 0.000 0.000 0.193 38 E C 0.977 177.576 176.600 -0.003 0.000 0.989 38 E CA 0.841 57.238 56.400 -0.005 0.000 0.800 38 E CB 0.028 29.726 29.700 -0.004 0.000 0.746 38 E HN 0.440 nan 8.360 nan 0.000 0.452 42 A N 1.259 124.080 122.820 0.002 0.000 2.119 42 A HA -0.049 4.271 4.320 0.000 0.000 0.217 42 A C 1.538 179.124 177.584 0.004 0.000 1.153 42 A CA 1.154 53.192 52.037 0.002 0.000 0.692 42 A CB -0.039 18.962 19.000 0.001 0.000 0.799 42 A HN 0.327 nan 8.150 nan 0.000 0.458 43 E N 0.034 120.237 120.200 0.005 0.000 2.048 43 E HA -0.049 4.301 4.350 0.000 0.000 0.193 43 E C 0.298 176.903 176.600 0.009 0.000 0.956 43 E CA 0.813 57.217 56.400 0.007 0.000 0.846 43 E CB -0.089 29.616 29.700 0.007 0.000 0.827 43 E HN 0.647 nan 8.360 nan 0.000 0.466 44 D N 0.201 120.608 120.400 0.011 0.000 2.593 44 D HA 0.186 4.826 4.640 0.000 0.000 0.241 44 D C 0.932 177.240 176.300 0.014 0.000 1.257 44 D CA 0.323 54.331 54.000 0.014 0.000 0.828 44 D CB 0.160 40.972 40.800 0.021 0.000 1.049 44 D HN 0.264 nan 8.370 nan 0.000 0.490 45 G N 1.607 110.412 108.800 0.010 0.000 2.582 45 G HA2 -0.353 3.607 3.960 0.000 0.000 0.300 45 G HA3 -0.353 3.607 3.960 0.000 0.000 0.300 45 G C -0.075 174.830 174.900 0.008 0.000 1.300 45 G CA 0.213 45.318 45.100 0.008 0.000 0.959 45 G HN 0.505 nan 8.290 nan 0.000 0.548 46 E N 1.423 121.628 120.200 0.008 0.000 2.029 46 E HA 0.440 4.790 4.350 0.000 0.000 0.276 46 E C 0.282 176.893 176.600 0.018 0.000 1.163 46 E CA -0.089 56.314 56.400 0.007 0.000 0.909 46 E CB -0.266 29.436 29.700 0.004 0.000 1.046 46 E HN 0.495 nan 8.360 nan 0.000 0.406 47 N N 2.551 121.264 118.700 0.023 0.000 2.902 47 N HA 0.063 4.803 4.740 0.000 0.000 0.268 47 N C -0.001 175.548 175.510 0.066 0.000 1.450 47 N CA -0.608 52.475 53.050 0.055 0.000 0.819 47 N CB 0.204 38.730 38.487 0.066 0.000 1.540 47 N HN 0.390 nan 8.380 nan 0.000 0.545 48 Y N 1.501 121.801 120.300 -0.001 0.000 2.030 48 Y HA -0.295 4.255 4.550 -0.000 0.000 0.272 48 Y C 1.497 177.397 175.900 -0.001 0.000 1.185 48 Y CA 2.292 60.391 58.100 -0.001 0.000 1.120 48 Y CB -0.218 38.241 38.460 -0.001 0.000 0.955 48 Y HN 0.524 nan 8.280 nan 0.000 0.495 49 D N 0.052 120.438 120.400 -0.022 0.000 2.315 49 D HA -0.183 4.457 4.640 0.000 0.000 0.211 49 D C 2.150 178.354 176.300 -0.160 0.000 0.977 49 D CA 1.173 55.106 54.000 -0.112 0.000 0.894 49 D CB -0.143 40.679 40.800 0.036 0.000 0.910 49 D HN 0.410 nan 8.370 nan 0.000 0.490 50 I N 0.758 121.251 120.570 -0.129 0.000 2.394 50 I HA -0.191 3.979 4.170 0.000 0.000 0.251 50 I C 2.047 178.080 176.117 -0.139 0.000 1.136 50 I CA 0.861 62.101 61.300 -0.101 0.000 1.425 50 I CB -0.480 37.484 38.000 -0.060 0.000 1.079 50 I HN -0.110 nan 8.210 nan 0.000 0.425 51 K N 1.228 121.492 120.400 -0.226 0.000 2.032 51 K HA -0.212 4.108 4.320 0.000 0.000 0.209 51 K C 2.084 178.574 176.600 -0.183 0.000 1.048 51 K CA 1.452 57.608 56.287 -0.217 0.000 0.927 51 K CB -0.380 31.931 32.500 -0.315 0.000 0.712 51 K HN 0.214 nan 8.250 nan 0.000 0.441 52 K N 0.455 120.719 120.400 -0.226 0.000 2.032 52 K HA -0.207 4.113 4.320 0.000 0.000 0.209 52 K C 1.925 178.474 176.600 -0.086 0.000 1.048 52 K CA 1.444 57.648 56.287 -0.138 0.000 0.927 52 K CB 0.050 32.475 32.500 -0.124 0.000 0.712 52 K HN 0.057 nan 8.250 nan 0.000 0.441 53 Q N 0.035 119.785 119.800 -0.083 0.000 2.167 53 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 53 Q C 2.108 178.080 176.000 -0.046 0.000 0.970 53 Q CA 1.443 57.215 55.803 -0.052 0.000 0.855 53 Q CB -0.294 28.418 28.738 -0.044 0.000 0.911 53 Q HN 0.463 nan 8.270 nan 0.000 0.438 54 A N 1.214 123.999 122.820 -0.058 0.000 1.930 54 A HA -0.191 4.129 4.320 0.000 0.000 0.217 54 A C 2.011 179.570 177.584 -0.043 0.000 1.175 54 A CA 1.363 53.371 52.037 -0.048 0.000 0.627 54 A CB -0.360 18.608 19.000 -0.054 0.000 0.815 54 A HN 0.377 nan 8.150 nan 0.000 0.443 55 E N -0.219 119.951 120.200 -0.049 0.000 2.051 55 E HA -0.156 4.194 4.350 0.000 0.000 0.192 55 E C 1.871 178.454 176.600 -0.029 0.000 0.991 55 E CA 1.313 57.690 56.400 -0.039 0.000 0.799 55 E CB -0.289 29.386 29.700 -0.041 0.000 0.748 55 E HN 0.701 nan 8.360 nan 0.000 0.449 56 I N 0.762 121.316 120.570 -0.026 0.000 2.226 56 I HA -0.251 3.919 4.170 0.000 0.000 0.245 56 I C 2.508 178.618 176.117 -0.011 0.000 1.100 56 I CA 0.527 61.818 61.300 -0.015 0.000 1.374 56 I CB -0.206 37.786 38.000 -0.013 0.000 1.057 56 I HN 0.155 nan 8.210 nan 0.000 0.413 57 L N 0.853 122.066 121.223 -0.017 0.000 2.012 57 L HA -0.257 4.083 4.340 0.000 0.000 0.210 57 L C 2.517 179.375 176.870 -0.019 0.000 1.073 57 L CA 1.897 56.729 54.840 -0.014 0.000 0.748 57 L CB -0.756 41.292 42.059 -0.018 0.000 0.891 57 L HN 0.230 nan 8.230 nan 0.000 0.431 58 Q N -0.420 119.363 119.800 -0.028 0.000 2.181 58 Q HA -0.250 4.090 4.340 0.000 0.000 0.205 58 Q C 1.995 177.967 176.000 -0.047 0.000 0.980 58 Q CA 1.814 57.593 55.803 -0.039 0.000 0.862 58 Q CB -0.282 28.433 28.738 -0.039 0.000 0.905 58 Q HN 0.682 nan 8.270 nan 0.000 0.429 59 E N 0.202 120.383 120.200 -0.031 0.000 2.171 59 E HA -0.205 4.145 4.350 0.000 0.000 0.197 59 E C 2.040 178.617 176.600 -0.038 0.000 0.997 59 E CA 1.582 57.966 56.400 -0.026 0.000 0.810 59 E CB 0.008 29.709 29.700 0.001 0.000 0.738 59 E HN 0.380 nan 8.360 nan 0.000 0.467 60 S N -0.173 115.513 115.700 -0.023 0.000 2.591 60 S HA 0.051 4.521 4.470 0.000 0.000 0.235 60 S C 1.250 175.784 174.600 -0.110 0.000 1.074 60 S CA -0.493 57.699 58.200 -0.014 0.000 0.925 60 S CB 0.097 63.364 63.200 0.113 0.000 0.818 60 S HN 0.005 nan 8.310 nan 0.000 0.535 65 P HA -0.172 nan 4.420 nan 0.000 0.215 65 P C 0.923 178.209 177.300 -0.023 0.000 1.153 65 P CA 1.977 65.059 63.100 -0.031 0.000 0.853 65 P CB 0.048 31.726 31.700 -0.036 0.000 0.788 66 D N -1.592 118.787 120.400 -0.035 0.000 2.117 66 D HA -0.166 4.474 4.640 0.000 0.000 0.197 66 D C 1.914 178.219 176.300 0.008 0.000 0.987 66 D CA 0.910 54.898 54.000 -0.019 0.000 0.829 66 D CB -0.912 39.868 40.800 -0.034 0.000 0.961 66 D HN 0.035 nan 8.370 nan 0.000 0.460 67 C N 0.233 119.548 119.300 0.023 0.000 2.429 67 C HA -0.098 4.362 4.460 0.000 0.000 0.277 67 C C 2.555 177.574 174.990 0.049 0.000 1.262 67 C CA 1.090 60.154 59.018 0.077 0.000 1.733 67 C CB -1.220 26.620 27.740 0.168 0.000 2.010 67 C HN 0.398 nan 8.230 nan 0.000 0.483 68 Q N -0.250 119.566 119.800 0.027 0.000 2.084 68 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 68 Q C 2.434 178.437 176.000 0.004 0.000 0.978 68 Q CA 1.498 57.306 55.803 0.009 0.000 0.844 68 Q CB -0.232 28.503 28.738 -0.004 0.000 0.898 68 Q HN 0.674 nan 8.270 nan 0.000 0.426 69 R N 0.500 121.003 120.500 0.006 0.000 2.073 69 R HA -0.077 4.263 4.340 0.000 0.000 0.234 69 R C 2.363 178.674 176.300 0.018 0.000 1.134 69 R CA 1.265 57.369 56.100 0.007 0.000 0.952 69 R CB -0.158 30.144 30.300 0.004 0.000 0.850 69 R HN 0.180 nan 8.270 nan 0.000 0.433 70 R N 0.337 120.852 120.500 0.024 0.000 2.081 70 R HA -0.136 4.204 4.340 0.000 0.000 0.235 70 R C 2.307 178.631 176.300 0.040 0.000 1.131 70 R CA 1.142 57.261 56.100 0.032 0.000 0.960 70 R CB -0.534 29.788 30.300 0.036 0.000 0.856 70 R HN 0.122 nan 8.270 nan 0.000 0.436 71 L N 1.573 122.819 121.223 0.039 0.000 2.017 71 L HA -0.171 4.169 4.340 0.000 0.000 0.208 71 L C 2.185 179.095 176.870 0.067 0.000 1.073 71 L CA 1.946 56.815 54.840 0.047 0.000 0.745 71 L CB -0.563 41.513 42.059 0.027 0.000 0.894 71 L HN 0.035 nan 8.230 nan 0.000 0.432 72 E N -0.180 120.040 120.200 0.033 0.000 2.077 72 E HA -0.176 4.174 4.350 0.000 0.000 0.193 72 E C 2.086 178.752 176.600 0.111 0.000 0.989 72 E CA 1.569 57.994 56.400 0.041 0.000 0.800 72 E CB -0.373 29.326 29.700 -0.002 0.000 0.746 72 E HN 0.558 nan 8.360 nan 0.000 0.452 73 A N 0.630 123.493 122.820 0.072 0.000 1.873 73 A HA -0.004 4.316 4.320 0.000 0.000 0.215 73 A C 2.434 180.059 177.584 0.069 0.000 1.186 73 A CA 2.022 54.097 52.037 0.063 0.000 0.616 73 A CB -0.989 18.034 19.000 0.038 0.000 0.823 73 A HN 0.375 nan 8.150 nan 0.000 0.442 74 A N -1.620 121.243 122.820 0.072 0.000 1.969 74 A HA -0.054 4.267 4.320 0.000 0.000 0.218 74 A C 2.110 179.735 177.584 0.069 0.000 1.169 74 A CA 1.583 53.652 52.037 0.054 0.000 0.635 74 A CB -0.738 18.291 19.000 0.049 0.000 0.810 74 A HN 0.757 nan 8.150 nan 0.000 0.445 75 Y N 0.545 120.836 120.300 -0.015 0.000 2.133 75 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 75 Y C 1.904 177.790 175.900 -0.023 0.000 1.134 75 Y CA 1.912 60.000 58.100 -0.019 0.000 1.133 75 Y CB -0.337 38.114 38.460 -0.014 0.000 0.987 75 Y HN 0.193 nan 8.280 nan 0.000 0.502 76 L N 0.129 121.448 121.223 0.159 0.000 2.083 76 L HA -0.198 4.142 4.340 0.000 0.000 0.209 76 L C 2.181 179.018 176.870 -0.055 0.000 1.083 76 L CA 1.778 56.644 54.840 0.044 0.000 0.752 76 L CB -0.661 41.468 42.059 0.116 0.000 0.899 76 L HN 0.277 nan 8.230 nan 0.000 0.433 77 D N 0.215 120.597 120.400 -0.031 0.000 2.097 77 D HA -0.221 4.419 4.640 0.000 0.000 0.195 77 D C 2.057 178.304 176.300 -0.089 0.000 0.989 77 D CA 1.009 54.982 54.000 -0.044 0.000 0.827 77 D CB 0.053 40.840 40.800 -0.021 0.000 0.966 77 D HN 0.086 nan 8.370 nan 0.000 0.456 78 L N 0.649 121.798 121.223 -0.123 0.000 2.083 78 L HA -0.101 4.239 4.340 0.000 0.000 0.209 78 L C 2.243 178.977 176.870 -0.228 0.000 1.083 78 L CA 1.773 56.514 54.840 -0.165 0.000 0.752 78 L CB -0.966 40.992 42.059 -0.168 0.000 0.899 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 Q N -0.596 119.025 119.800 -0.297 0.000 2.084 79 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 79 Q C 2.471 178.364 176.000 -0.177 0.000 0.978 79 Q CA 1.844 57.466 55.803 -0.303 0.000 0.844 79 Q CB -0.171 28.325 28.738 -0.403 0.000 0.898 79 Q HN 0.544 nan 8.270 nan 0.000 0.426 80 R N -0.211 120.212 120.500 -0.128 0.000 2.075 80 R HA -0.153 4.188 4.340 0.000 0.000 0.232 80 R C 2.040 178.301 176.300 -0.066 0.000 1.126 80 R CA 1.400 57.456 56.100 -0.073 0.000 0.963 80 R CB -0.181 30.090 30.300 -0.048 0.000 0.858 80 R HN 0.257 nan 8.270 nan 0.000 0.435 81 I N 1.263 121.783 120.570 -0.084 0.000 2.179 81 I HA -0.276 3.894 4.170 0.000 0.000 0.242 81 I C 2.176 178.245 176.117 -0.079 0.000 1.088 81 I CA 1.315 62.574 61.300 -0.070 0.000 1.357 81 I CB -0.395 37.559 38.000 -0.078 0.000 1.051 81 I HN 0.215 nan 8.210 nan 0.000 0.409 82 L N -0.386 120.730 121.223 -0.178 0.000 2.083 82 L HA -0.208 4.132 4.340 0.000 0.000 0.209 82 L C 2.352 179.223 176.870 0.002 0.000 1.083 82 L CA 1.418 56.093 54.840 -0.276 0.000 0.752 82 L CB -0.755 40.962 42.059 -0.569 0.000 0.899 82 L HN 0.310 nan 8.230 nan 0.000 0.433 83 E N -0.063 120.125 120.200 -0.021 0.000 2.204 83 E HA -0.192 4.158 4.350 0.000 0.000 0.194 83 E C 1.407 178.033 176.600 0.044 0.000 0.989 83 E CA 0.864 57.281 56.400 0.029 0.000 0.824 83 E CB -0.041 29.656 29.700 -0.005 0.000 0.756 83 E HN 0.320 nan 8.360 nan 0.000 0.477 84 N N 0.471 119.188 118.700 0.029 0.000 2.336 84 N HA -0.020 4.720 4.740 0.000 0.000 0.189 84 N C -0.401 175.139 175.510 0.049 0.000 1.113 84 N CA 0.326 53.394 53.050 0.029 0.000 0.858 84 N CB 0.538 39.032 38.487 0.011 0.000 0.970 84 N HN 0.014 nan 8.380 nan 0.000 0.471 85 E N -0.524 119.732 120.200 0.094 0.000 3.858 85 E HA 0.096 4.446 4.350 0.000 0.000 0.208 85 E C 0.291 176.995 176.600 0.172 0.000 1.041 85 E CA -0.100 56.371 56.400 0.119 0.000 1.368 85 E CB 0.630 30.408 29.700 0.130 0.000 1.176 85 E HN 0.112 nan 8.360 nan 0.000 0.448 86 K N 1.339 121.802 120.400 0.105 0.000 2.281 86 K HA -0.156 4.164 4.320 0.000 0.000 0.203 86 K C 1.450 177.999 176.600 -0.085 0.000 1.046 86 K CA 1.590 57.894 56.287 0.029 0.000 0.938 86 K CB 0.213 32.725 32.500 0.021 0.000 0.737 86 K HN 0.304 nan 8.250 nan 0.000 0.458 87 D N 0.219 120.594 120.400 -0.042 0.000 2.350 87 D HA -0.174 4.467 4.640 0.000 0.000 0.216 87 D C 1.286 177.526 176.300 -0.101 0.000 0.968 87 D CA 0.723 54.685 54.000 -0.063 0.000 0.894 87 D CB 0.034 40.819 40.800 -0.026 0.000 0.909 87 D HN 0.314 nan 8.370 nan 0.000 0.520 88 L N 0.717 121.863 121.223 -0.129 0.000 2.728 88 L HA 0.114 4.454 4.340 0.000 0.000 0.238 88 L C 2.168 178.740 176.870 -0.498 0.000 1.143 88 L CA -0.103 54.650 54.840 -0.145 0.000 0.937 88 L CB -0.037 42.063 42.059 0.068 0.000 1.225 88 L HN -0.012 nan 8.230 nan 0.000 0.507 89 E N 0.098 119.759 120.200 -0.898 0.000 2.333 89 E HA -0.249 4.101 4.350 0.000 0.000 0.200 89 E C 1.001 177.251 176.600 -0.582 0.000 1.010 89 E CA 1.108 56.697 56.400 -1.353 0.000 0.841 89 E CB -0.027 29.206 29.700 -0.779 0.000 0.757 89 E HN 0.432 nan 8.360 nan 0.000 0.508 90 E N 0.639 120.650 120.200 -0.314 0.000 2.474 90 E HA 0.169 4.519 4.350 0.000 0.000 0.194 90 E C 0.438 176.993 176.600 -0.076 0.000 1.041 90 E CA 0.445 56.756 56.400 -0.147 0.000 0.874 90 E CB 0.429 30.066 29.700 -0.104 0.000 0.914 90 E HN 0.352 nan 8.360 nan 0.000 0.498 91 A N 1.494 124.276 122.820 -0.063 0.000 2.462 91 A HA 0.038 4.358 4.320 0.000 0.000 0.243 91 A C 1.291 178.910 177.584 0.058 0.000 1.076 91 A CA -0.028 52.018 52.037 0.015 0.000 0.773 91 A CB 0.536 19.567 19.000 0.051 0.000 1.010 91 A HN -0.027 nan 8.150 nan 0.000 0.493 92 E N 1.386 121.612 120.200 0.043 0.000 2.085 92 E HA -0.235 4.115 4.350 0.000 0.000 0.194 92 E C 1.738 178.377 176.600 0.065 0.000 0.994 92 E CA 2.195 58.623 56.400 0.046 0.000 0.801 92 E CB -0.073 29.644 29.700 0.028 0.000 0.743 92 E HN 0.762 nan 8.360 nan 0.000 0.453 93 E N -0.316 119.925 120.200 0.067 0.000 2.153 93 E HA -0.238 4.112 4.350 0.000 0.000 0.194 93 E C 2.079 178.730 176.600 0.085 0.000 0.988 93 E CA 1.170 57.606 56.400 0.059 0.000 0.811 93 E CB -0.935 28.792 29.700 0.045 0.000 0.746 93 E HN 0.479 nan 8.360 nan 0.000 0.466 94 Y N 2.378 122.671 120.300 -0.012 0.000 2.163 94 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 94 Y C 2.137 178.028 175.900 -0.016 0.000 1.136 94 Y CA 1.826 59.916 58.100 -0.016 0.000 1.147 94 Y CB -0.015 38.436 38.460 -0.015 0.000 0.987 94 Y HN -0.108 nan 8.280 nan 0.000 0.509 95 K N -0.214 120.351 120.400 0.276 0.000 2.097 95 K HA -0.149 4.171 4.320 0.000 0.000 0.205 95 K C 1.937 178.583 176.600 0.078 0.000 1.050 95 K CA 1.384 57.774 56.287 0.172 0.000 0.938 95 K CB -0.080 32.484 32.500 0.106 0.000 0.718 95 K HN 0.322 nan 8.250 nan 0.000 0.442 96 E N 0.779 121.011 120.200 0.053 0.000 2.072 96 E HA -0.157 4.193 4.350 0.000 0.000 0.191 96 E C 2.143 178.738 176.600 -0.008 0.000 0.985 96 E CA 1.170 57.583 56.400 0.020 0.000 0.801 96 E CB -0.183 29.527 29.700 0.016 0.000 0.750 96 E HN 0.306 nan 8.360 nan 0.000 0.452 97 A N 1.684 124.480 122.820 -0.040 0.000 1.908 97 A HA -0.226 4.094 4.320 0.000 0.000 0.218 97 A C 2.212 179.731 177.584 -0.108 0.000 1.181 97 A CA 1.981 53.959 52.037 -0.097 0.000 0.627 97 A CB -0.448 18.444 19.000 -0.181 0.000 0.818 97 A HN 0.072 nan 8.150 nan 0.000 0.445 98 R N -0.567 119.872 120.500 -0.101 0.000 2.096 98 R HA -0.091 4.249 4.340 0.000 0.000 0.235 98 R C 1.832 178.119 176.300 -0.021 0.000 1.127 98 R CA 1.602 57.660 56.100 -0.070 0.000 0.968 98 R CB -0.892 29.407 30.300 -0.001 0.000 0.861 98 R HN 0.408 nan 8.270 nan 0.000 0.440 99 L N -0.293 120.929 121.223 -0.002 0.000 2.046 99 L HA -0.087 4.253 4.340 0.000 0.000 0.208 99 L C 2.077 178.955 176.870 0.013 0.000 1.077 99 L CA 1.516 56.363 54.840 0.012 0.000 0.747 99 L CB -0.554 41.514 42.059 0.015 0.000 0.896 99 L HN 0.078 nan 8.230 nan 0.000 0.432 100 V N -0.570 119.346 119.914 0.003 0.000 2.295 100 V HA -0.307 3.813 4.120 0.000 0.000 0.246 100 V C 2.552 178.671 176.094 0.043 0.000 1.049 100 V CA 1.888 64.197 62.300 0.014 0.000 1.024 100 V CB -0.507 31.315 31.823 -0.001 0.000 0.648 100 V HN 0.399 nan 8.190 nan 0.000 0.447 101 L N 0.999 122.231 121.223 0.015 0.000 2.012 101 L HA -0.215 4.125 4.340 0.000 0.000 0.210 101 L C 2.470 179.453 176.870 0.188 0.000 1.073 101 L CA 2.167 57.042 54.840 0.057 0.000 0.748 101 L CB -0.872 41.095 42.059 -0.153 0.000 0.891 101 L HN 0.576 nan 8.230 nan 0.000 0.431 102 D N -1.488 118.969 120.400 0.095 0.000 2.269 102 D HA -0.128 4.512 4.640 0.000 0.000 0.208 102 D C 1.886 178.233 176.300 0.079 0.000 0.963 102 D CA 1.016 55.075 54.000 0.098 0.000 0.864 102 D CB -0.121 40.712 40.800 0.055 0.000 0.936 102 D HN 0.067 nan 8.370 nan 0.000 0.505 103 S N -0.635 115.105 115.700 0.067 0.000 2.461 103 S HA 0.007 4.477 4.470 0.000 0.000 0.228 103 S C 2.026 176.652 174.600 0.044 0.000 1.005 103 S CA 0.375 58.602 58.200 0.044 0.000 0.942 103 S CB 0.107 63.327 63.200 0.032 0.000 0.776 103 S HN 0.206 nan 8.310 nan 0.000 0.514 104 V N 2.114 122.076 119.914 0.079 0.000 2.407 104 V HA -0.125 3.995 4.120 0.000 0.000 0.245 104 V C 2.115 178.191 176.094 -0.030 0.000 1.041 104 V CA 1.444 63.768 62.300 0.041 0.000 1.040 104 V CB -0.476 31.420 31.823 0.122 0.000 0.671 104 V HN 0.425 nan 8.190 nan 0.000 0.455 105 K N -0.098 120.310 120.400 0.013 0.000 2.026 105 K HA -0.104 4.216 4.320 0.000 0.000 0.208 105 K C 1.094 177.683 176.600 -0.019 0.000 1.048 105 K CA 0.812 57.082 56.287 -0.029 0.000 0.929 105 K CB -0.345 32.192 32.500 0.061 0.000 0.713 105 K HN 0.241 nan 8.250 nan 0.000 0.439 106 L N 0.000 121.227 121.223 0.007 0.000 2.949 106 L HA 0.000 4.340 4.340 0.000 0.000 0.249 106 L CA 0.000 54.842 54.840 0.003 0.000 0.813 106 L CB 0.000 42.066 42.059 0.012 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502