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 3oj7_1_A DATA FIRST_RESID 5 DATA SEQUENCE CIFCKIAQKQ IPSTIVYEDD EIFAFKDINP IAPIHILVIP KQHIASLNEI DATA SEQUENCE TEENEAFIGK VLYKVSLIGK KECPEGYRVV NNIGEDAGQT VKHIHFHILG DATA SEQUENCE GKKLAWDKL 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.990 174.990 -0.000 0.000 1.270 5 C CA 0.000 59.028 59.018 0.017 0.000 1.963 5 C CB 0.000 27.811 27.740 0.119 0.000 2.134 6 I N 4.026 124.562 120.570 -0.056 0.000 2.361 6 I HA -0.022 4.146 4.170 -0.002 0.000 0.251 6 I C 1.287 177.443 176.117 0.066 0.000 1.133 6 I CA 1.951 63.220 61.300 -0.051 0.000 1.413 6 I CB -0.091 37.839 38.000 -0.117 0.000 1.073 6 I HN 0.774 nan 8.210 nan 0.000 0.424 7 F N 0.532 120.381 119.950 -0.168 0.000 2.293 7 F HA -0.113 4.412 4.527 -0.003 0.000 0.297 7 F C 2.706 178.255 175.800 -0.419 0.000 1.089 7 F CA 0.475 58.266 58.000 -0.348 0.000 1.377 7 F CB -1.641 37.075 39.000 -0.474 0.000 1.051 7 F HN 0.239 nan 8.300 nan 0.000 0.511 8 C N 0.385 119.668 119.300 -0.028 0.000 2.429 8 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 8 C C 2.707 177.640 174.990 -0.095 0.000 1.262 8 C CA 0.895 59.923 59.018 0.017 0.000 1.733 8 C CB -0.952 26.876 27.740 0.146 0.000 2.010 8 C HN 0.396 nan 8.230 nan 0.000 0.483 9 K N 0.472 120.818 120.400 -0.090 0.000 2.097 9 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 9 K C 1.752 178.210 176.600 -0.236 0.000 1.050 9 K CA 1.193 57.401 56.287 -0.131 0.000 0.938 9 K CB -0.218 32.229 32.500 -0.089 0.000 0.718 9 K HN 0.501 nan 8.250 nan 0.000 0.442 10 I N 1.104 121.492 120.570 -0.303 0.000 2.179 10 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 10 I C 2.449 178.015 176.117 -0.918 0.000 1.088 10 I CA 1.113 62.093 61.300 -0.534 0.000 1.357 10 I CB -0.344 37.259 38.000 -0.662 0.000 1.051 10 I HN 0.149 nan 8.210 nan 0.000 0.409 11 A N -0.158 122.120 122.820 -0.905 0.000 2.024 11 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 11 A C 2.114 179.271 177.584 -0.711 0.000 1.164 11 A CA 1.554 52.917 52.037 -1.123 0.000 0.643 11 A CB -0.489 18.243 19.000 -0.447 0.000 0.806 11 A HN 0.541 nan 8.150 nan 0.000 0.451 12 Q N -1.439 118.108 119.800 -0.421 0.000 2.360 12 Q HA 0.132 4.470 4.340 -0.002 0.000 0.202 12 Q C -0.246 175.638 176.000 -0.193 0.000 0.915 12 Q CA 0.103 55.773 55.803 -0.222 0.000 0.943 12 Q CB 0.224 28.879 28.738 -0.138 0.000 1.064 12 Q HN 0.602 nan 8.270 nan 0.000 0.511 13 K N -0.357 119.878 120.400 -0.275 0.000 3.209 13 K HA -0.291 4.028 4.320 -0.002 0.000 0.289 13 K C 0.564 177.096 176.600 -0.113 0.000 1.191 13 K CA 0.726 56.918 56.287 -0.159 0.000 0.851 13 K CB -1.159 31.308 32.500 -0.055 0.000 1.242 13 K HN 0.391 nan 8.250 nan 0.000 0.480 14 Q N -0.147 119.575 119.800 -0.130 0.000 2.331 14 Q HA 0.112 4.451 4.340 -0.002 0.000 0.203 14 Q C 0.630 176.578 176.000 -0.087 0.000 0.944 14 Q CA 0.694 56.442 55.803 -0.092 0.000 0.892 14 Q CB 0.304 28.991 28.738 -0.085 0.000 0.983 14 Q HN 0.434 nan 8.270 nan 0.000 0.482 15 I N 2.519 123.020 120.570 -0.116 0.000 2.406 15 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 15 I C -2.329 173.722 176.117 -0.110 0.000 0.999 15 I CA -2.760 58.480 61.300 -0.100 0.000 1.124 15 I CB 1.936 39.873 38.000 -0.103 0.000 1.289 15 I HN -0.160 nan 8.210 nan 0.000 0.441 16 P HA 0.096 nan 4.420 nan 0.000 0.269 16 P C -0.777 176.492 177.300 -0.050 0.000 1.209 16 P CA -0.005 63.070 63.100 -0.043 0.000 0.776 16 P CB 0.925 32.614 31.700 -0.018 0.000 0.876 17 S N 0.136 115.828 115.700 -0.014 0.000 2.625 17 S HA 0.461 4.930 4.470 -0.002 0.000 0.271 17 S C -0.777 173.868 174.600 0.076 0.000 1.161 17 S CA -0.720 57.492 58.200 0.021 0.000 0.820 17 S CB 0.860 64.004 63.200 -0.094 0.000 1.137 17 S HN 0.239 nan 8.310 nan 0.000 0.470 18 T N 2.199 116.820 114.554 0.111 0.000 2.747 18 T HA 0.409 4.758 4.350 -0.002 0.000 0.301 18 T C 0.054 174.798 174.700 0.074 0.000 0.952 18 T CA -0.260 61.886 62.100 0.077 0.000 0.983 18 T CB -0.579 68.327 68.868 0.063 0.000 0.930 18 T HN 0.490 nan 8.240 nan 0.000 0.494 19 I N 3.500 124.074 120.570 0.006 0.000 2.416 19 I HA 0.110 4.279 4.170 -0.002 0.000 0.288 19 I C 1.248 177.310 176.117 -0.091 0.000 1.051 19 I CA -0.271 60.961 61.300 -0.113 0.000 1.375 19 I CB 1.262 39.137 38.000 -0.209 0.000 1.407 19 I HN 0.412 nan 8.210 nan 0.000 0.516 20 V N 6.526 126.380 119.914 -0.100 0.000 2.672 20 V HA 0.013 4.132 4.120 -0.002 0.000 0.242 20 V C -0.196 175.902 176.094 0.007 0.000 1.059 20 V CA 0.724 62.996 62.300 -0.046 0.000 1.081 20 V CB -0.087 31.710 31.823 -0.042 0.000 0.752 20 V HN 0.720 nan 8.190 nan 0.000 0.472 21 Y N -0.177 119.992 120.300 -0.218 0.000 2.565 21 Y HA 0.601 5.150 4.550 -0.001 0.000 0.330 21 Y C -1.103 174.642 175.900 -0.259 0.000 1.150 21 Y CA -1.234 56.752 58.100 -0.191 0.000 1.055 21 Y CB 1.531 39.903 38.460 -0.147 0.000 1.337 21 Y HN 0.156 nan 8.280 nan 0.000 0.457 22 E N 3.932 123.509 120.200 -1.038 0.000 2.321 22 E HA 0.487 4.835 4.350 -0.002 0.000 0.278 22 E C -2.026 174.087 176.600 -0.811 0.000 0.902 22 E CA -0.618 55.365 56.400 -0.696 0.000 0.758 22 E CB 1.949 31.431 29.700 -0.364 0.000 1.213 22 E HN 0.715 nan 8.360 nan 0.000 0.426 23 D N 1.718 121.895 120.400 -0.373 0.000 2.867 23 D HA 0.212 4.851 4.640 -0.002 0.000 0.308 23 D C 0.089 176.397 176.300 0.013 0.000 1.202 23 D CA -0.412 53.492 54.000 -0.160 0.000 1.035 23 D CB 0.166 40.938 40.800 -0.047 0.000 1.427 23 D HN 0.249 nan 8.370 nan 0.000 0.570 24 D N -0.542 119.890 120.400 0.054 0.000 2.218 24 D HA -0.090 4.549 4.640 -0.002 0.000 0.204 24 D C 1.012 177.389 176.300 0.129 0.000 0.976 24 D CA 1.222 55.270 54.000 0.081 0.000 0.853 24 D CB 0.258 41.104 40.800 0.078 0.000 0.939 24 D HN 0.539 nan 8.370 nan 0.000 0.481 25 E N -0.533 119.770 120.200 0.172 0.000 2.330 25 E HA 0.177 4.526 4.350 -0.002 0.000 0.200 25 E C 0.945 177.714 176.600 0.281 0.000 0.922 25 E CA 0.022 56.578 56.400 0.259 0.000 0.935 25 E CB 1.056 30.941 29.700 0.308 0.000 0.917 25 E HN 0.326 nan 8.360 nan 0.000 0.491 26 I N -2.994 117.719 120.570 0.238 0.000 3.042 26 I HA 0.627 4.796 4.170 -0.002 0.000 0.310 26 I C -1.384 174.902 176.117 0.282 0.000 1.117 26 I CA -1.287 60.173 61.300 0.266 0.000 1.003 26 I CB 2.220 40.359 38.000 0.232 0.000 1.228 26 I HN -0.239 nan 8.210 nan 0.000 0.443 27 F N 2.899 122.927 119.950 0.130 0.000 2.574 27 F HA 0.840 5.365 4.527 -0.003 0.000 0.313 27 F C -1.041 174.864 175.800 0.175 0.000 1.130 27 F CA -0.359 57.702 58.000 0.101 0.000 0.936 27 F CB 1.948 40.982 39.000 0.055 0.000 1.219 27 F HN 0.839 nan 8.300 nan 0.000 0.445 28 A N 5.918 128.657 122.820 -0.135 0.000 2.374 28 A HA 0.851 5.169 4.320 -0.002 0.000 0.305 28 A C -1.828 175.719 177.584 -0.061 0.000 1.053 28 A CA -0.468 51.555 52.037 -0.024 0.000 0.726 28 A CB 0.816 19.812 19.000 -0.006 0.000 1.229 28 A HN 0.897 nan 8.150 nan 0.000 0.431 29 F N -0.392 119.468 119.950 -0.149 0.000 2.645 29 F HA 0.672 5.199 4.527 -0.001 0.000 0.310 29 F C -0.480 175.278 175.800 -0.071 0.000 1.102 29 F CA -1.276 56.654 58.000 -0.116 0.000 0.952 29 F CB 1.171 40.166 39.000 -0.007 0.000 1.326 29 F HN 0.430 nan 8.300 nan 0.000 0.456 30 K N 1.718 122.141 120.400 0.039 0.000 2.350 30 K HA 0.074 4.392 4.320 -0.002 0.000 0.279 30 K C -0.603 175.949 176.600 -0.080 0.000 1.027 30 K CA -0.357 55.905 56.287 -0.042 0.000 0.969 30 K CB 0.454 32.967 32.500 0.021 0.000 0.954 30 K HN 0.637 nan 8.250 nan 0.000 0.474 31 D N 3.376 123.645 120.400 -0.218 0.000 2.383 31 D HA 0.006 4.645 4.640 -0.002 0.000 0.252 31 D C 1.047 177.277 176.300 -0.117 0.000 1.166 31 D CA -0.176 53.660 54.000 -0.274 0.000 0.879 31 D CB 0.788 41.145 40.800 -0.739 0.000 1.164 31 D HN 0.507 nan 8.370 nan 0.000 0.462 32 I N 1.157 121.719 120.570 -0.014 0.000 3.111 32 I HA 0.068 4.237 4.170 -0.002 0.000 0.272 32 I C 0.604 176.727 176.117 0.011 0.000 1.268 32 I CA 0.202 61.516 61.300 0.022 0.000 1.467 32 I CB -0.089 37.947 38.000 0.060 0.000 1.087 32 I HN 0.031 nan 8.210 nan 0.000 0.467 33 N N 2.850 121.544 118.700 -0.010 0.000 2.990 33 N HA 0.363 5.102 4.740 -0.002 0.000 0.288 33 N C -2.615 172.912 175.510 0.028 0.000 1.624 33 N CA -2.304 50.758 53.050 0.020 0.000 0.961 33 N CB 0.553 39.065 38.487 0.043 0.000 1.259 33 N HN 0.162 nan 8.380 nan 0.000 0.489 34 P HA 0.171 nan 4.420 nan 0.000 0.275 34 P C 0.759 178.218 177.300 0.265 0.000 1.228 34 P CA -0.253 62.960 63.100 0.189 0.000 0.786 34 P CB 1.191 32.981 31.700 0.150 0.000 0.927 35 I N -1.854 118.964 120.570 0.413 0.000 4.018 35 I HA 0.567 4.736 4.170 -0.002 0.000 0.337 35 I C 0.344 176.508 176.117 0.077 0.000 1.327 35 I CA -0.357 61.040 61.300 0.161 0.000 1.100 35 I CB 0.372 38.426 38.000 0.091 0.000 1.025 35 I HN 0.167 nan 8.210 nan 0.000 0.396 36 A N 1.371 124.251 122.820 0.099 0.000 2.594 36 A HA 0.738 5.057 4.320 -0.002 0.000 0.291 36 A C -2.315 175.320 177.584 0.085 0.000 1.105 36 A CA -1.045 51.023 52.037 0.051 0.000 0.694 36 A CB 0.729 19.725 19.000 -0.007 0.000 1.291 36 A HN -0.067 nan 8.150 nan 0.000 0.410 37 P HA 0.055 nan 4.420 nan 0.000 0.221 37 P C -0.009 177.329 177.300 0.063 0.000 1.150 37 P CA 1.164 64.298 63.100 0.057 0.000 0.800 37 P CB 0.029 31.753 31.700 0.039 0.000 0.787 38 I N -0.474 120.135 120.570 0.065 0.000 2.355 38 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 38 I C -0.184 176.006 176.117 0.122 0.000 0.999 38 I CA -0.558 60.784 61.300 0.069 0.000 1.163 38 I CB 1.217 39.239 38.000 0.036 0.000 1.316 38 I HN -0.075 nan 8.210 nan 0.000 0.454 39 H N 7.109 126.189 119.070 0.016 0.000 3.177 39 H HA 0.552 5.107 4.556 -0.002 0.000 0.314 39 H C -1.418 173.898 175.328 -0.020 0.000 1.059 39 H CA -0.559 55.508 56.048 0.030 0.000 1.515 39 H CB 1.041 30.837 29.762 0.057 0.000 1.672 39 H HN 0.486 nan 8.280 nan 0.000 0.514 40 I N 5.736 126.425 120.570 0.199 0.000 2.474 40 I HA 0.243 4.412 4.170 -0.002 0.000 0.294 40 I C -0.622 175.432 176.117 -0.105 0.000 1.005 40 I CA -0.815 60.463 61.300 -0.037 0.000 1.113 40 I CB 2.182 40.146 38.000 -0.060 0.000 1.289 40 I HN 0.379 nan 8.210 nan 0.000 0.436 41 L N 6.351 127.308 121.223 -0.443 0.000 2.295 41 L HA 0.585 4.923 4.340 -0.002 0.000 0.285 41 L C -0.769 175.847 176.870 -0.424 0.000 1.035 41 L CA -0.865 53.633 54.840 -0.569 0.000 0.806 41 L CB 1.676 43.090 42.059 -1.076 0.000 1.214 41 L HN 0.263 nan 8.230 nan 0.000 0.426 42 V N 4.726 124.568 119.914 -0.120 0.000 2.444 42 V HA 0.505 4.624 4.120 -0.002 0.000 0.294 42 V C -0.128 176.084 176.094 0.196 0.000 1.022 42 V CA -0.497 61.841 62.300 0.063 0.000 0.850 42 V CB 1.723 33.606 31.823 0.100 0.000 0.992 42 V HN 0.608 nan 8.190 nan 0.000 0.426 43 I N 3.022 123.734 120.570 0.237 0.000 2.608 43 I HA 0.743 4.911 4.170 -0.002 0.000 0.295 43 I C -2.686 173.650 176.117 0.365 0.000 1.049 43 I CA -2.716 58.770 61.300 0.309 0.000 1.063 43 I CB 2.720 40.839 38.000 0.198 0.000 1.248 43 I HN 0.347 nan 8.210 nan 0.000 0.424 44 P HA 0.144 nan 4.420 nan 0.000 0.271 44 P C -0.328 177.248 177.300 0.461 0.000 1.218 44 P CA -0.176 63.189 63.100 0.442 0.000 0.780 44 P CB 1.176 33.181 31.700 0.508 0.000 0.901 45 K N 1.027 121.643 120.400 0.359 0.000 2.148 45 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 45 K C 1.448 178.219 176.600 0.286 0.000 1.050 45 K CA 1.195 57.646 56.287 0.274 0.000 0.942 45 K CB -0.383 32.228 32.500 0.186 0.000 0.724 45 K HN 0.624 nan 8.250 nan 0.000 0.446 46 Q N 1.567 121.507 119.800 0.233 0.000 2.337 46 Q HA -0.029 4.309 4.340 -0.002 0.000 0.270 46 Q C -0.826 175.219 176.000 0.075 0.000 1.002 46 Q CA 0.195 56.074 55.803 0.127 0.000 0.888 46 Q CB -0.292 28.435 28.738 -0.019 0.000 1.222 46 Q HN 0.383 nan 8.270 nan 0.000 0.400 47 H N 1.508 120.550 119.070 -0.048 0.000 2.944 47 H HA 0.508 5.062 4.556 -0.002 0.000 0.278 47 H C -0.702 174.497 175.328 -0.214 0.000 1.083 47 H CA 0.151 56.042 56.048 -0.262 0.000 1.479 47 H CB -0.078 29.653 29.762 -0.052 0.000 1.486 47 H HN 0.627 nan 8.280 nan 0.000 0.493 48 I N 4.804 125.005 120.570 -0.615 0.000 2.466 48 I HA 0.255 4.423 4.170 -0.002 0.000 0.289 48 I C 0.886 176.738 176.117 -0.443 0.000 1.026 48 I CA -0.640 60.470 61.300 -0.318 0.000 1.078 48 I CB 2.126 40.070 38.000 -0.094 0.000 1.249 48 I HN 0.713 nan 8.210 nan 0.000 0.429 49 A N 4.365 127.024 122.820 -0.269 0.000 1.930 49 A HA 0.062 4.380 4.320 -0.002 0.000 0.217 49 A C 0.942 178.476 177.584 -0.084 0.000 1.175 49 A CA 1.640 53.569 52.037 -0.180 0.000 0.627 49 A CB -0.136 18.857 19.000 -0.011 0.000 0.815 49 A HN 0.830 nan 8.150 nan 0.000 0.443 50 S N -3.882 111.778 115.700 -0.067 0.000 2.636 50 S HA 0.373 4.841 4.470 -0.002 0.000 0.266 50 S C 0.074 174.648 174.600 -0.043 0.000 1.147 50 S CA -0.023 58.145 58.200 -0.054 0.000 0.815 50 S CB 0.041 63.223 63.200 -0.031 0.000 1.119 50 S HN 0.446 nan 8.310 nan 0.000 0.470 51 L N 1.591 122.783 121.223 -0.051 0.000 2.265 51 L HA 0.142 4.481 4.340 -0.002 0.000 0.215 51 L C 1.690 178.567 176.870 0.012 0.000 1.117 51 L CA 1.682 56.516 54.840 -0.010 0.000 0.782 51 L CB -0.958 41.096 42.059 -0.007 0.000 0.914 51 L HN 0.746 nan 8.230 nan 0.000 0.441 52 N N -0.178 118.524 118.700 0.003 0.000 2.550 52 N HA -0.089 4.649 4.740 -0.002 0.000 0.186 52 N C 0.881 176.401 175.510 0.017 0.000 1.110 52 N CA 0.510 53.568 53.050 0.012 0.000 0.912 52 N CB -0.027 38.465 38.487 0.008 0.000 0.968 52 N HN 0.398 nan 8.380 nan 0.000 0.448 53 E N 0.057 120.266 120.200 0.015 0.000 2.465 53 E HA 0.109 4.457 4.350 -0.002 0.000 0.195 53 E C 0.198 176.820 176.600 0.037 0.000 1.028 53 E CA -0.268 56.145 56.400 0.021 0.000 0.899 53 E CB 0.501 30.206 29.700 0.008 0.000 1.032 53 E HN 0.167 nan 8.360 nan 0.000 0.468 54 I N 2.521 123.120 120.570 0.048 0.000 2.588 54 I HA 0.045 4.214 4.170 -0.002 0.000 0.283 54 I C 1.123 177.273 176.117 0.055 0.000 1.119 54 I CA 0.223 61.565 61.300 0.069 0.000 1.419 54 I CB 0.247 38.296 38.000 0.080 0.000 1.394 54 I HN -0.086 nan 8.210 nan 0.000 0.562 55 T N 1.330 115.919 114.554 0.058 0.000 2.888 55 T HA 0.426 4.775 4.350 -0.002 0.000 0.288 55 T C 0.784 175.514 174.700 0.050 0.000 1.063 55 T CA -0.746 61.381 62.100 0.046 0.000 1.010 55 T CB 1.745 70.636 68.868 0.038 0.000 1.214 55 T HN 0.549 nan 8.240 nan 0.000 0.533 56 E N 0.094 120.318 120.200 0.040 0.000 2.204 56 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 56 E C 1.499 178.125 176.600 0.043 0.000 0.990 56 E CA 1.144 57.567 56.400 0.039 0.000 0.821 56 E CB -0.025 29.692 29.700 0.029 0.000 0.750 56 E HN 0.636 nan 8.360 nan 0.000 0.477 57 E N 0.725 120.950 120.200 0.041 0.000 2.216 57 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 57 E C 1.169 177.804 176.600 0.059 0.000 0.988 57 E CA 0.979 57.403 56.400 0.041 0.000 0.834 57 E CB -0.014 29.703 29.700 0.028 0.000 0.772 57 E HN 0.306 nan 8.360 nan 0.000 0.479 58 N N -0.170 118.578 118.700 0.080 0.000 2.187 58 N HA -0.057 4.682 4.740 -0.002 0.000 0.212 58 N C 0.957 176.571 175.510 0.173 0.000 1.152 58 N CA 0.267 53.398 53.050 0.134 0.000 0.872 58 N CB -0.187 38.379 38.487 0.132 0.000 1.025 58 N HN 0.284 nan 8.380 nan 0.000 0.514 59 E N 0.042 120.312 120.200 0.117 0.000 2.150 59 E HA -0.092 4.256 4.350 -0.002 0.000 0.193 59 E C 1.594 178.252 176.600 0.097 0.000 0.985 59 E CA 1.078 57.538 56.400 0.101 0.000 0.814 59 E CB -0.203 29.538 29.700 0.068 0.000 0.752 59 E HN 0.306 nan 8.360 nan 0.000 0.466 60 A N 1.090 123.974 122.820 0.105 0.000 1.930 60 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 60 A C 1.971 179.630 177.584 0.125 0.000 1.175 60 A CA 1.067 53.158 52.037 0.090 0.000 0.627 60 A CB -0.808 18.241 19.000 0.082 0.000 0.815 60 A HN 0.433 nan 8.150 nan 0.000 0.443 61 F N 0.206 120.183 119.950 0.045 0.000 2.134 61 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 61 F C 1.789 177.635 175.800 0.075 0.000 1.097 61 F CA 1.631 59.667 58.000 0.060 0.000 1.264 61 F CB -0.284 38.753 39.000 0.061 0.000 1.001 61 F HN 0.189 nan 8.300 nan 0.000 0.479 62 I N 0.770 121.342 120.570 0.004 0.000 2.394 62 I HA -0.080 4.089 4.170 -0.002 0.000 0.251 62 I C 2.516 178.570 176.117 -0.105 0.000 1.136 62 I CA 1.584 62.838 61.300 -0.076 0.000 1.425 62 I CB -1.172 36.897 38.000 0.116 0.000 1.079 62 I HN 0.223 nan 8.210 nan 0.000 0.425 63 G N -0.176 108.593 108.800 -0.051 0.000 2.418 63 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.217 63 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.217 63 G C 1.779 176.640 174.900 -0.065 0.000 1.158 63 G CA 0.919 45.991 45.100 -0.047 0.000 0.771 63 G HN 0.391 nan 8.290 nan 0.000 0.545 64 K N 0.035 120.381 120.400 -0.091 0.000 2.057 64 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 64 K C 2.556 179.086 176.600 -0.116 0.000 1.049 64 K CA 1.209 57.464 56.287 -0.054 0.000 0.931 64 K CB -0.211 32.258 32.500 -0.051 0.000 0.714 64 K HN 0.188 nan 8.250 nan 0.000 0.440 65 V N 1.456 121.184 119.914 -0.310 0.000 2.295 65 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 65 V C 2.271 178.193 176.094 -0.285 0.000 1.049 65 V CA 1.519 63.645 62.300 -0.290 0.000 1.024 65 V CB -0.437 31.201 31.823 -0.309 0.000 0.648 65 V HN 0.343 nan 8.190 nan 0.000 0.447 66 L N -0.787 120.251 121.223 -0.310 0.000 2.083 66 L HA -0.173 4.165 4.340 -0.002 0.000 0.209 66 L C 2.290 179.067 176.870 -0.155 0.000 1.083 66 L CA 1.946 56.579 54.840 -0.346 0.000 0.752 66 L CB -0.888 41.009 42.059 -0.271 0.000 0.899 66 L HN 0.483 nan 8.230 nan 0.000 0.433 67 Y N 0.525 120.717 120.300 -0.180 0.000 2.128 67 Y HA -0.278 4.271 4.550 -0.003 0.000 0.284 67 Y C 2.393 178.208 175.900 -0.141 0.000 1.154 67 Y CA 2.040 60.064 58.100 -0.128 0.000 1.149 67 Y CB -0.265 38.137 38.460 -0.097 0.000 0.976 67 Y HN 0.173 nan 8.280 nan 0.000 0.505 68 K N -0.696 119.530 120.400 -0.289 0.000 2.097 68 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 68 K C 2.051 178.439 176.600 -0.354 0.000 1.050 68 K CA 1.354 57.412 56.287 -0.381 0.000 0.938 68 K CB -0.371 32.022 32.500 -0.179 0.000 0.718 68 K HN 0.198 nan 8.250 nan 0.000 0.442 69 V N 1.778 121.521 119.914 -0.285 0.000 2.282 69 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 69 V C 2.536 178.466 176.094 -0.275 0.000 1.057 69 V CA 2.355 64.498 62.300 -0.262 0.000 1.032 69 V CB -0.676 30.968 31.823 -0.298 0.000 0.645 69 V HN 0.483 nan 8.190 nan 0.000 0.447 70 S N -0.187 115.379 115.700 -0.224 0.000 2.399 70 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 70 S C 1.952 176.389 174.600 -0.272 0.000 1.022 70 S CA 1.491 59.613 58.200 -0.130 0.000 0.983 70 S CB -0.589 62.607 63.200 -0.008 0.000 0.803 70 S HN 0.529 nan 8.310 nan 0.000 0.480 71 L N 0.514 121.488 121.223 -0.415 0.000 2.056 71 L HA 0.019 4.357 4.340 -0.002 0.000 0.207 71 L C 2.613 179.243 176.870 -0.400 0.000 1.078 71 L CA 1.229 55.813 54.840 -0.427 0.000 0.749 71 L CB -0.606 41.117 42.059 -0.561 0.000 0.901 71 L HN 0.318 nan 8.230 nan 0.000 0.433 72 I N -0.120 120.190 120.570 -0.434 0.000 2.202 72 I HA -0.181 3.987 4.170 -0.002 0.000 0.242 72 I C 2.670 178.529 176.117 -0.430 0.000 1.091 72 I CA 1.429 62.492 61.300 -0.395 0.000 1.368 72 I CB -0.859 36.938 38.000 -0.339 0.000 1.058 72 I HN 0.239 nan 8.210 nan 0.000 0.410 73 G N 1.910 110.324 108.800 -0.643 0.000 2.421 73 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.216 73 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.216 73 G C 1.656 176.074 174.900 -0.803 0.000 1.171 73 G CA 1.147 45.517 45.100 -1.216 0.000 0.775 73 G HN 0.508 nan 8.290 nan 0.000 0.543 74 K N 0.321 120.465 120.400 -0.426 0.000 2.211 74 K HA 0.062 4.381 4.320 -0.002 0.000 0.203 74 K C 2.199 178.729 176.600 -0.116 0.000 1.050 74 K CA 1.464 57.695 56.287 -0.093 0.000 0.945 74 K CB -0.086 32.408 32.500 -0.009 0.000 0.732 74 K HN 0.264 nan 8.250 nan 0.000 0.451 75 K N 1.368 121.661 120.400 -0.178 0.000 2.007 75 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 75 K C 1.901 178.431 176.600 -0.116 0.000 1.047 75 K CA 1.441 57.647 56.287 -0.136 0.000 0.937 75 K CB 0.125 32.528 32.500 -0.160 0.000 0.718 75 K HN 0.108 nan 8.250 nan 0.000 0.438 76 E N -0.561 119.547 120.200 -0.153 0.000 2.216 76 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 76 E C 0.103 176.658 176.600 -0.075 0.000 0.988 76 E CA 0.564 56.897 56.400 -0.112 0.000 0.834 76 E CB 0.074 29.697 29.700 -0.129 0.000 0.772 76 E HN 0.233 nan 8.360 nan 0.000 0.479 77 C N 2.335 121.587 119.300 -0.079 0.000 3.414 77 C HA 0.237 4.696 4.460 -0.002 0.000 0.208 77 C C -1.510 173.520 174.990 0.068 0.000 1.422 77 C CA -1.102 57.924 59.018 0.012 0.000 1.437 77 C CB 0.621 28.403 27.740 0.070 0.000 1.850 77 C HN 0.188 nan 8.230 nan 0.000 0.481 78 P HA -0.109 nan 4.420 nan 0.000 0.225 78 P C 0.944 178.269 177.300 0.042 0.000 1.148 78 P CA 1.593 64.713 63.100 0.033 0.000 0.779 78 P CB 0.380 32.084 31.700 0.007 0.000 0.780 79 E N -0.210 120.014 120.200 0.041 0.000 2.463 79 E HA 0.326 4.675 4.350 -0.002 0.000 0.193 79 E C 1.126 177.743 176.600 0.027 0.000 1.041 79 E CA 0.136 56.552 56.400 0.026 0.000 0.879 79 E CB 0.131 29.840 29.700 0.015 0.000 0.997 79 E HN 0.247 nan 8.360 nan 0.000 0.478 80 G N 1.092 109.936 108.800 0.074 0.000 2.428 80 G HA2 0.088 4.047 3.960 -0.002 0.000 0.681 80 G HA3 0.088 4.047 3.960 -0.002 0.000 0.681 80 G C -1.371 173.604 174.900 0.125 0.000 1.340 80 G CA -0.633 44.487 45.100 0.034 0.000 0.915 80 G HN 0.117 nan 8.290 nan 0.000 0.645 81 Y N -1.771 118.509 120.300 -0.033 0.000 2.624 81 Y HA 0.879 5.428 4.550 -0.002 0.000 0.334 81 Y C -0.611 175.278 175.900 -0.020 0.000 1.155 81 Y CA -1.510 56.575 58.100 -0.025 0.000 1.046 81 Y CB 1.317 39.761 38.460 -0.027 0.000 1.316 81 Y HN 0.821 nan 8.280 nan 0.000 0.457 82 R N 1.851 122.407 120.500 0.093 0.000 2.514 82 R HA 0.822 5.161 4.340 -0.002 0.000 0.301 82 R C -2.001 174.398 176.300 0.165 0.000 0.962 82 R CA -0.873 55.256 56.100 0.048 0.000 0.882 82 R CB 1.862 32.197 30.300 0.060 0.000 1.143 82 R HN 0.734 nan 8.270 nan 0.000 0.452 83 V N 5.025 125.029 119.914 0.150 0.000 2.398 83 V HA 0.443 4.561 4.120 -0.002 0.000 0.286 83 V C -0.509 175.708 176.094 0.205 0.000 1.026 83 V CA -0.653 61.776 62.300 0.216 0.000 0.868 83 V CB 1.699 33.644 31.823 0.204 0.000 0.982 83 V HN 0.517 nan 8.190 nan 0.000 0.443 84 V N 4.670 124.732 119.914 0.246 0.000 2.656 84 V HA 0.535 4.654 4.120 -0.002 0.000 0.307 84 V C -0.295 175.944 176.094 0.241 0.000 1.051 84 V CA -0.704 61.706 62.300 0.183 0.000 0.893 84 V CB 2.036 33.883 31.823 0.040 0.000 0.999 84 V HN 0.922 nan 8.190 nan 0.000 0.426 85 N N 3.051 121.826 118.700 0.125 0.000 2.296 85 N HA 0.380 5.118 4.740 -0.002 0.000 0.294 85 N C -1.544 173.937 175.510 -0.048 0.000 1.033 85 N CA -0.556 52.475 53.050 -0.030 0.000 0.839 85 N CB 1.804 40.198 38.487 -0.154 0.000 1.395 85 N HN 0.655 nan 8.380 nan 0.000 0.479 86 N N 2.880 121.522 118.700 -0.097 0.000 2.408 86 N HA 0.405 5.143 4.740 -0.002 0.000 0.280 86 N C -0.928 174.533 175.510 -0.083 0.000 1.002 86 N CA -0.236 52.774 53.050 -0.066 0.000 0.907 86 N CB 1.528 40.001 38.487 -0.024 0.000 1.161 86 N HN 0.467 nan 8.380 nan 0.000 0.488 87 I N 1.440 121.983 120.570 -0.045 0.000 2.382 87 I HA 0.444 4.613 4.170 -0.002 0.000 0.286 87 I C 1.017 177.127 176.117 -0.013 0.000 1.002 87 I CA -0.134 61.147 61.300 -0.033 0.000 1.135 87 I CB 1.032 39.018 38.000 -0.023 0.000 1.288 87 I HN 0.692 nan 8.210 nan 0.000 0.448 88 G N 4.780 113.577 108.800 -0.004 0.000 2.698 88 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.233 88 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.233 88 G C 0.603 175.506 174.900 0.006 0.000 1.352 88 G CA 0.463 45.566 45.100 0.004 0.000 0.879 88 G HN 0.726 nan 8.290 nan 0.000 0.567 89 E N -0.791 119.413 120.200 0.006 0.000 2.046 89 E HA -0.042 4.306 4.350 -0.002 0.000 0.190 89 E C 1.921 178.522 176.600 0.002 0.000 0.982 89 E CA 2.009 58.412 56.400 0.006 0.000 0.800 89 E CB -0.222 29.480 29.700 0.005 0.000 0.756 89 E HN 0.433 nan 8.360 nan 0.000 0.449 90 D N -0.275 120.123 120.400 -0.003 0.000 2.218 90 D HA -0.069 4.570 4.640 -0.002 0.000 0.204 90 D C 1.394 177.686 176.300 -0.012 0.000 0.976 90 D CA 1.287 55.282 54.000 -0.008 0.000 0.853 90 D CB -0.159 40.634 40.800 -0.010 0.000 0.939 90 D HN 0.341 nan 8.370 nan 0.000 0.481 91 A N -0.642 122.172 122.820 -0.010 0.000 2.218 91 A HA 0.418 4.737 4.320 -0.002 0.000 0.209 91 A C 1.725 179.307 177.584 -0.003 0.000 1.168 91 A CA 0.984 53.013 52.037 -0.014 0.000 0.804 91 A CB -0.084 18.906 19.000 -0.017 0.000 0.834 91 A HN 0.222 nan 8.150 nan 0.000 0.482 92 G N -0.742 108.063 108.800 0.009 0.000 2.137 92 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.237 92 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.237 92 G C 0.098 175.031 174.900 0.055 0.000 1.002 92 G CA 0.306 45.422 45.100 0.026 0.000 0.702 92 G HN 0.794 nan 8.290 nan 0.000 0.515 93 Q N 0.594 120.424 119.800 0.050 0.000 2.255 93 Q HA 0.365 4.704 4.340 -0.002 0.000 0.280 93 Q C 1.802 177.857 176.000 0.091 0.000 1.068 93 Q CA 1.029 56.883 55.803 0.084 0.000 0.911 93 Q CB 0.379 29.143 28.738 0.044 0.000 1.157 93 Q HN 0.596 nan 8.270 nan 0.000 0.380 94 T N -0.368 114.264 114.554 0.130 0.000 3.033 94 T HA 0.151 4.499 4.350 -0.002 0.000 0.248 94 T C 0.522 175.212 174.700 -0.017 0.000 1.040 94 T CA 0.024 62.154 62.100 0.051 0.000 1.133 94 T CB 0.412 69.308 68.868 0.046 0.000 0.895 94 T HN 0.286 nan 8.240 nan 0.000 0.465 95 V N 2.171 122.066 119.914 -0.032 0.000 2.398 95 V HA 0.695 4.814 4.120 -0.002 0.000 0.286 95 V C 0.549 176.674 176.094 0.052 0.000 1.026 95 V CA -1.015 61.167 62.300 -0.196 0.000 0.868 95 V CB 0.952 32.238 31.823 -0.895 0.000 0.982 95 V HN 0.528 nan 8.190 nan 0.000 0.443 96 K N 3.166 123.599 120.400 0.055 0.000 2.737 96 K HA 0.290 4.608 4.320 -0.002 0.000 0.251 96 K C -0.163 176.525 176.600 0.148 0.000 1.280 96 K CA 0.004 56.356 56.287 0.109 0.000 1.219 96 K CB -0.551 32.007 32.500 0.097 0.000 1.587 96 K HN 1.006 nan 8.250 nan 0.000 0.279 97 H N -0.466 118.648 119.070 0.074 0.000 3.017 97 H HA 0.415 4.969 4.556 -0.003 0.000 0.340 97 H C -0.526 174.947 175.328 0.242 0.000 1.014 97 H CA -0.860 55.198 56.048 0.017 0.000 1.341 97 H CB 0.871 30.739 29.762 0.178 0.000 1.739 97 H HN 0.321 nan 8.280 nan 0.000 0.506 98 I N 6.405 127.073 120.570 0.163 0.000 2.821 98 I HA -0.058 4.110 4.170 -0.002 0.000 0.294 98 I C -0.017 176.258 176.117 0.263 0.000 1.210 98 I CA 0.855 62.207 61.300 0.087 0.000 1.430 98 I CB -0.053 37.921 38.000 -0.043 0.000 1.356 98 I HN 0.604 nan 8.210 nan 0.000 0.563 99 H N 5.612 124.634 119.070 -0.079 0.000 2.877 99 H HA 0.396 4.950 4.556 -0.002 0.000 0.347 99 H C -1.599 173.544 175.328 -0.309 0.000 1.042 99 H CA -1.030 54.970 56.048 -0.080 0.000 1.276 99 H CB 0.619 30.416 29.762 0.059 0.000 1.681 99 H HN 0.246 nan 8.280 nan 0.000 0.521 100 F N 2.763 122.750 119.950 0.060 0.000 2.408 100 F HA 0.252 4.778 4.527 -0.003 0.000 0.344 100 F C 1.074 176.874 175.800 0.000 0.000 1.112 100 F CA -0.436 57.591 58.000 0.044 0.000 1.096 100 F CB 0.955 39.983 39.000 0.047 0.000 1.129 100 F HN 0.442 nan 8.300 nan 0.000 0.486 101 H N 4.646 123.858 119.070 0.236 0.000 2.527 101 H HA 0.409 4.964 4.556 -0.002 0.000 0.321 101 H C -0.303 175.116 175.328 0.152 0.000 1.087 101 H CA -0.249 55.918 56.048 0.198 0.000 1.337 101 H CB 1.557 31.424 29.762 0.175 0.000 1.440 101 H HN 0.451 nan 8.280 nan 0.000 0.490 102 I N 5.137 125.834 120.570 0.212 0.000 2.330 102 I HA 0.177 4.346 4.170 -0.002 0.000 0.289 102 I C -0.389 175.784 176.117 0.093 0.000 1.001 102 I CA -0.344 61.037 61.300 0.135 0.000 1.193 102 I CB 1.082 39.084 38.000 0.003 0.000 1.345 102 I HN 0.240 nan 8.210 nan 0.000 0.461 103 L N 6.318 127.587 121.223 0.077 0.000 2.341 103 L HA 0.905 5.243 4.340 -0.002 0.000 0.278 103 L C 0.346 177.258 176.870 0.069 0.000 1.005 103 L CA -0.216 54.620 54.840 -0.006 0.000 0.818 103 L CB 1.869 43.874 42.059 -0.091 0.000 1.259 103 L HN 0.764 nan 8.230 nan 0.000 0.418 104 G N -0.102 108.729 108.800 0.052 0.000 2.494 104 G HA2 0.495 4.454 3.960 -0.002 0.000 0.308 104 G HA3 0.495 4.454 3.960 -0.002 0.000 0.308 104 G C 0.152 175.079 174.900 0.045 0.000 1.263 104 G CA 0.186 45.326 45.100 0.067 0.000 0.840 104 G HN 0.856 nan 8.290 nan 0.000 0.479 105 G N -0.893 107.932 108.800 0.042 0.000 2.175 105 G HA2 0.010 3.968 3.960 -0.002 0.000 0.244 105 G HA3 0.010 3.968 3.960 -0.002 0.000 0.244 105 G C 0.245 175.161 174.900 0.026 0.000 0.982 105 G CA 1.714 46.832 45.100 0.031 0.000 0.641 105 G HN 1.647 nan 8.290 nan 0.000 0.527 106 K N -2.263 118.153 120.400 0.027 0.000 2.615 106 K HA 0.760 5.079 4.320 -0.002 0.000 0.291 106 K C -0.370 176.242 176.600 0.020 0.000 1.017 106 K CA -0.345 55.955 56.287 0.022 0.000 0.882 106 K CB 0.453 32.967 32.500 0.023 0.000 1.522 106 K HN 0.824 nan 8.250 nan 0.000 0.412 107 K N 1.993 122.403 120.400 0.016 0.000 2.382 107 K HA 0.255 4.573 4.320 -0.002 0.000 0.286 107 K C -0.091 176.524 176.600 0.026 0.000 1.062 107 K CA -0.064 56.231 56.287 0.013 0.000 1.000 107 K CB -0.874 31.631 32.500 0.009 0.000 0.954 107 K HN 0.449 nan 8.250 nan 0.000 0.470 108 L N 2.096 123.338 121.223 0.032 0.000 2.371 108 L HA 0.460 4.799 4.340 -0.002 0.000 0.272 108 L C 1.251 178.174 176.870 0.088 0.000 1.124 108 L CA -0.793 54.080 54.840 0.055 0.000 0.816 108 L CB 1.464 43.560 42.059 0.062 0.000 1.129 108 L HN 0.849 nan 8.230 nan 0.000 0.448 109 A N 3.601 126.475 122.820 0.090 0.000 2.507 109 A HA 0.013 4.332 4.320 -0.002 0.000 0.235 109 A C -0.568 177.158 177.584 0.236 0.000 1.070 109 A CA -0.044 52.063 52.037 0.117 0.000 0.768 109 A CB 0.212 19.248 19.000 0.060 0.000 1.011 109 A HN 0.877 nan 8.150 nan 0.000 0.502 110 W N 2.604 123.892 121.300 -0.020 0.000 2.492 110 W HA 0.319 4.977 4.660 -0.003 0.000 0.287 110 W C -1.710 174.799 176.519 -0.017 0.000 1.008 110 W CA -0.570 56.763 57.345 -0.021 0.000 1.557 110 W CB 1.138 30.585 29.460 -0.022 0.000 1.419 110 W HN 0.738 nan 8.180 nan 0.000 0.408 111 D N 2.945 123.226 120.400 -0.198 0.000 2.350 111 D HA 0.199 4.838 4.640 -0.002 0.000 0.238 111 D C -0.372 175.767 176.300 -0.268 0.000 0.989 111 D CA -0.545 53.358 54.000 -0.162 0.000 0.921 111 D CB 2.104 42.848 40.800 -0.092 0.000 1.297 111 D HN 0.116 nan 8.370 nan 0.000 0.490 112 K N 1.122 121.420 120.400 -0.170 0.000 2.511 112 K HA 0.075 4.393 4.320 -0.002 0.000 0.280 112 K C -0.202 176.303 176.600 -0.159 0.000 1.008 112 K CA 0.150 56.342 56.287 -0.158 0.000 1.050 112 K CB 0.328 32.775 32.500 -0.090 0.000 0.889 112 K HN 0.322 nan 8.250 nan 0.000 0.484 113 L N 0.000 121.120 121.223 -0.172 0.000 2.949 113 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 113 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 113 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502