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 3k1i_1_B DATA FIRST_RESID 19 DATA SEQUENCE SPAKLIEMLY EGILRFSSQA KRCIENEDIE KKIYYINRVT DIFTELLNIL DATA SEQUENCE DYEKGGEVAV YLTGLYTHQI KVLTQANVEN DASKIDLVLN VARGLLEAWR DATA SEQUENCE EIHS 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.607 174.600 0.011 0.000 1.055 19 S CA 0.000 58.201 58.200 0.002 0.000 1.107 19 S CB 0.000 63.203 63.200 0.005 0.000 0.593 20 P HA -0.080 nan 4.420 nan 0.000 0.218 20 P C 1.670 179.024 177.300 0.090 0.000 1.146 20 P CA 1.896 65.016 63.100 0.033 0.000 0.820 20 P CB -0.072 31.660 31.700 0.053 0.000 0.778 21 A N 0.098 122.983 122.820 0.109 0.000 2.016 21 A HA -0.136 4.189 4.320 0.009 0.000 0.217 21 A C 2.167 179.919 177.584 0.279 0.000 1.162 21 A CA 1.486 53.686 52.037 0.271 0.000 0.662 21 A CB -0.783 18.058 19.000 -0.264 0.000 0.812 21 A HN 0.326 nan 8.150 nan 0.000 0.450 22 K N -0.610 119.857 120.400 0.112 0.000 2.097 22 K HA 0.017 4.343 4.320 0.009 0.000 0.205 22 K C 1.755 178.382 176.600 0.046 0.000 1.050 22 K CA 1.290 57.629 56.287 0.087 0.000 0.938 22 K CB -0.328 32.197 32.500 0.043 0.000 0.718 22 K HN 0.257 nan 8.250 nan 0.000 0.442 23 L N 1.479 122.702 121.223 -0.000 0.000 2.023 23 L HA -0.000 4.345 4.340 0.009 0.000 0.205 23 L C 2.406 179.173 176.870 -0.171 0.000 1.073 23 L CA 1.420 56.218 54.840 -0.071 0.000 0.745 23 L CB -0.575 41.437 42.059 -0.078 0.000 0.900 23 L HN 0.329 nan 8.230 nan 0.000 0.435 24 I N 0.078 120.505 120.570 -0.239 0.000 2.145 24 I HA -0.402 3.774 4.170 0.009 0.000 0.244 24 I C 2.541 178.292 176.117 -0.609 0.000 1.075 24 I CA 1.793 62.730 61.300 -0.604 0.000 1.332 24 I CB -0.300 37.108 38.000 -0.986 0.000 1.033 24 I HN 0.430 nan 8.210 nan 0.000 0.410 25 E N 0.788 120.873 120.200 -0.191 0.000 2.051 25 E HA -0.297 4.059 4.350 0.009 0.000 0.192 25 E C 2.278 178.878 176.600 -0.000 0.000 0.991 25 E CA 1.515 57.956 56.400 0.069 0.000 0.799 25 E CB -0.069 29.796 29.700 0.274 0.000 0.748 25 E HN 0.271 nan 8.360 nan 0.000 0.449 26 M N 0.584 120.160 119.600 -0.042 0.000 2.088 26 M HA -0.232 4.254 4.480 0.009 0.000 0.256 26 M C 2.148 178.395 176.300 -0.090 0.000 1.071 26 M CA 1.689 56.961 55.300 -0.047 0.000 1.097 26 M CB -0.225 32.344 32.600 -0.053 0.000 1.315 26 M HN 0.183 nan 8.290 nan 0.000 0.406 27 L N -1.855 119.249 121.223 -0.199 0.000 2.012 27 L HA -0.266 4.079 4.340 0.009 0.000 0.210 27 L C 2.411 179.142 176.870 -0.231 0.000 1.073 27 L CA 1.460 56.137 54.840 -0.270 0.000 0.748 27 L CB -1.395 40.399 42.059 -0.442 0.000 0.891 27 L HN 0.271 nan 8.230 nan 0.000 0.431 28 Y N 0.841 121.015 120.300 -0.209 0.000 2.165 28 Y HA -0.248 4.305 4.550 0.006 0.000 0.286 28 Y C 2.652 178.490 175.900 -0.102 0.000 1.155 28 Y CA 1.220 59.219 58.100 -0.169 0.000 1.164 28 Y CB -0.760 37.632 38.460 -0.112 0.000 0.978 28 Y HN 0.286 nan 8.280 nan 0.000 0.513 29 E N -0.997 119.251 120.200 0.080 0.000 2.106 29 E HA -0.115 4.240 4.350 0.009 0.000 0.192 29 E C 2.558 179.149 176.600 -0.015 0.000 0.984 29 E CA 0.862 57.279 56.400 0.030 0.000 0.806 29 E CB -0.505 29.208 29.700 0.021 0.000 0.750 29 E HN 0.517 nan 8.360 nan 0.000 0.458 30 G N 1.472 110.262 108.800 -0.018 0.000 2.422 30 G HA2 -0.231 3.735 3.960 0.009 0.000 0.218 30 G HA3 -0.231 3.735 3.960 0.009 0.000 0.218 30 G C 1.599 176.554 174.900 0.092 0.000 1.146 30 G CA 0.507 45.616 45.100 0.014 0.000 0.769 30 G HN 0.113 nan 8.290 nan 0.000 0.547 31 I N 0.409 120.980 120.570 0.001 0.000 2.151 31 I HA -0.186 3.989 4.170 0.009 0.000 0.243 31 I C 2.617 178.754 176.117 0.034 0.000 1.080 31 I CA 0.648 61.928 61.300 -0.034 0.000 1.339 31 I CB -0.273 37.609 38.000 -0.195 0.000 1.039 31 I HN 0.078 nan 8.210 nan 0.000 0.409 32 L N 0.499 121.730 121.223 0.013 0.000 2.012 32 L HA -0.206 4.140 4.340 0.009 0.000 0.210 32 L C 2.692 179.539 176.870 -0.039 0.000 1.073 32 L CA 1.865 56.705 54.840 0.001 0.000 0.748 32 L CB -1.407 40.651 42.059 -0.002 0.000 0.891 32 L HN 0.275 nan 8.230 nan 0.000 0.431 33 R N -1.210 119.231 120.500 -0.097 0.000 2.070 33 R HA -0.188 4.157 4.340 0.009 0.000 0.232 33 R C 2.310 178.470 176.300 -0.234 0.000 1.138 33 R CA 1.515 57.490 56.100 -0.209 0.000 0.936 33 R CB -0.521 29.573 30.300 -0.343 0.000 0.839 33 R HN 0.146 nan 8.270 nan 0.000 0.429 34 F N 0.846 120.758 119.950 -0.063 0.000 2.126 34 F HA -0.222 4.312 4.527 0.011 0.000 0.299 34 F C 2.757 178.496 175.800 -0.103 0.000 1.096 34 F CA 1.315 59.276 58.000 -0.066 0.000 1.255 34 F CB -0.720 38.283 39.000 0.005 0.000 0.997 34 F HN -0.021 nan 8.300 nan 0.000 0.479 35 S N -0.753 115.021 115.700 0.123 0.000 2.351 35 S HA -0.247 4.229 4.470 0.009 0.000 0.220 35 S C 2.342 176.943 174.600 0.001 0.000 1.035 35 S CA 1.509 59.754 58.200 0.075 0.000 1.031 35 S CB -0.810 62.439 63.200 0.082 0.000 0.928 35 S HN 0.385 nan 8.310 nan 0.000 0.433 36 S N 0.671 116.350 115.700 -0.035 0.000 2.392 36 S HA -0.195 4.281 4.470 0.009 0.000 0.232 36 S C 2.046 176.568 174.600 -0.130 0.000 1.041 36 S CA 1.255 59.414 58.200 -0.068 0.000 1.026 36 S CB -0.395 62.761 63.200 -0.074 0.000 0.845 36 S HN 0.377 nan 8.310 nan 0.000 0.465 37 Q N 0.492 120.145 119.800 -0.246 0.000 2.050 37 Q HA -0.020 4.326 4.340 0.009 0.000 0.202 37 Q C 2.586 178.349 176.000 -0.395 0.000 0.980 37 Q CA 1.552 57.059 55.803 -0.493 0.000 0.840 37 Q CB -0.918 27.174 28.738 -1.075 0.000 0.898 37 Q HN 0.666 nan 8.270 nan 0.000 0.424 38 A N 1.416 124.110 122.820 -0.211 0.000 1.908 38 A HA -0.241 4.084 4.320 0.009 0.000 0.218 38 A C 2.137 179.735 177.584 0.022 0.000 1.181 38 A CA 1.925 53.983 52.037 0.035 0.000 0.627 38 A CB -0.529 18.537 19.000 0.109 0.000 0.818 38 A HN 0.329 nan 8.150 nan 0.000 0.445 39 K N -0.946 119.447 120.400 -0.011 0.000 2.020 39 K HA -0.221 4.105 4.320 0.009 0.000 0.212 39 K C 2.279 178.875 176.600 -0.007 0.000 1.050 39 K CA 1.455 57.739 56.287 -0.004 0.000 0.929 39 K CB -0.191 32.302 32.500 -0.012 0.000 0.714 39 K HN 0.207 nan 8.250 nan 0.000 0.443 40 R N 0.425 120.905 120.500 -0.033 0.000 2.139 40 R HA -0.131 4.215 4.340 0.009 0.000 0.243 40 R C 2.261 178.571 176.300 0.017 0.000 1.145 40 R CA 1.270 57.359 56.100 -0.019 0.000 0.976 40 R CB -1.029 29.243 30.300 -0.047 0.000 0.866 40 R HN 0.408 nan 8.270 nan 0.000 0.449 41 C N -0.356 118.969 119.300 0.041 0.000 2.464 41 C HA 0.100 4.566 4.460 0.009 0.000 0.278 41 C C 2.668 177.700 174.990 0.070 0.000 1.375 41 C CA -0.136 58.938 59.018 0.092 0.000 1.761 41 C CB -0.721 27.130 27.740 0.184 0.000 1.944 41 C HN 0.378 nan 8.230 nan 0.000 0.509 42 I N 1.062 121.663 120.570 0.053 0.000 2.163 42 I HA -0.198 3.978 4.170 0.009 0.000 0.240 42 I C 2.505 178.640 176.117 0.031 0.000 1.081 42 I CA 1.641 62.965 61.300 0.040 0.000 1.353 42 I CB -0.531 37.489 38.000 0.032 0.000 1.054 42 I HN 0.384 nan 8.210 nan 0.000 0.407 43 E N 0.807 121.022 120.200 0.024 0.000 2.070 43 E HA -0.247 4.108 4.350 0.009 0.000 0.197 43 E C 1.713 178.326 176.600 0.022 0.000 1.004 43 E CA 1.593 58.004 56.400 0.019 0.000 0.805 43 E CB -0.206 29.501 29.700 0.013 0.000 0.744 43 E HN 0.429 nan 8.360 nan 0.000 0.451 44 N N 0.237 118.954 118.700 0.028 0.000 2.494 44 N HA -0.057 4.688 4.740 0.009 0.000 0.182 44 N C -0.400 175.131 175.510 0.035 0.000 1.076 44 N CA 0.600 53.669 53.050 0.031 0.000 0.908 44 N CB 0.254 38.764 38.487 0.038 0.000 0.967 44 N HN 0.177 nan 8.380 nan 0.000 0.449 45 E N -0.908 119.314 120.200 0.038 0.000 3.181 45 E HA -0.189 4.166 4.350 0.009 0.000 0.293 45 E C -0.926 175.700 176.600 0.043 0.000 0.936 45 E CA 0.323 56.745 56.400 0.036 0.000 0.975 45 E CB -1.401 28.316 29.700 0.027 0.000 1.496 45 E HN 0.258 nan 8.360 nan 0.000 0.429 46 D N 0.755 121.190 120.400 0.058 0.000 2.422 46 D HA 0.090 4.735 4.640 0.009 0.000 0.227 46 D C 1.269 177.612 176.300 0.072 0.000 1.190 46 D CA -0.127 53.912 54.000 0.064 0.000 0.905 46 D CB 0.340 41.188 40.800 0.081 0.000 1.034 46 D HN 0.075 nan 8.370 nan 0.000 0.507 47 I N 2.984 123.585 120.570 0.052 0.000 2.099 47 I HA -0.261 3.914 4.170 0.009 0.000 0.239 47 I C 2.004 178.155 176.117 0.055 0.000 1.066 47 I CA 1.153 62.483 61.300 0.049 0.000 1.324 47 I CB -0.627 37.392 38.000 0.032 0.000 1.037 47 I HN 0.504 nan 8.210 nan 0.000 0.401 48 E N 1.020 121.245 120.200 0.042 0.000 2.065 48 E HA -0.271 4.084 4.350 0.009 0.000 0.201 48 E C 2.203 178.835 176.600 0.053 0.000 1.016 48 E CA 1.537 57.957 56.400 0.034 0.000 0.818 48 E CB -0.229 29.477 29.700 0.010 0.000 0.749 48 E HN 0.475 nan 8.360 nan 0.000 0.453 49 K N 0.965 121.407 120.400 0.070 0.000 2.032 49 K HA -0.200 4.126 4.320 0.009 0.000 0.209 49 K C 2.246 178.982 176.600 0.226 0.000 1.048 49 K CA 1.222 57.578 56.287 0.114 0.000 0.927 49 K CB -0.174 32.439 32.500 0.189 0.000 0.712 49 K HN -0.006 nan 8.250 nan 0.000 0.441 50 K N 1.120 121.653 120.400 0.221 0.000 2.059 50 K HA -0.211 4.114 4.320 0.009 0.000 0.212 50 K C 2.046 178.741 176.600 0.158 0.000 1.050 50 K CA 1.695 58.111 56.287 0.216 0.000 0.927 50 K CB -0.167 32.410 32.500 0.128 0.000 0.714 50 K HN 0.030 nan 8.250 nan 0.000 0.447 51 I N 0.166 120.793 120.570 0.095 0.000 2.252 51 I HA -0.266 3.909 4.170 0.009 0.000 0.245 51 I C 2.261 178.388 176.117 0.017 0.000 1.102 51 I CA 1.092 62.422 61.300 0.050 0.000 1.385 51 I CB -0.324 37.697 38.000 0.036 0.000 1.064 51 I HN 0.270 nan 8.210 nan 0.000 0.414 52 Y N 0.482 120.713 120.300 -0.116 0.000 2.165 52 Y HA -0.352 4.204 4.550 0.009 0.000 0.286 52 Y C 2.182 177.940 175.900 -0.236 0.000 1.155 52 Y CA 1.724 59.686 58.100 -0.231 0.000 1.164 52 Y CB -0.536 37.710 38.460 -0.357 0.000 0.978 52 Y HN 0.140 nan 8.280 nan 0.000 0.513 53 Y N -0.570 119.644 120.300 -0.144 0.000 2.263 53 Y HA -0.176 4.380 4.550 0.010 0.000 0.292 53 Y C 2.464 178.239 175.900 -0.209 0.000 1.130 53 Y CA 0.905 58.876 58.100 -0.215 0.000 1.179 53 Y CB -0.511 37.986 38.460 0.062 0.000 0.998 53 Y HN 0.110 nan 8.280 nan 0.000 0.532 54 I N 0.270 120.861 120.570 0.035 0.000 2.179 54 I HA -0.306 3.870 4.170 0.009 0.000 0.242 54 I C 1.674 177.749 176.117 -0.070 0.000 1.088 54 I CA 1.441 62.745 61.300 0.007 0.000 1.357 54 I CB -1.135 36.877 38.000 0.019 0.000 1.051 54 I HN 0.277 nan 8.210 nan 0.000 0.409 55 N N 0.495 119.116 118.700 -0.132 0.000 2.331 55 N HA -0.147 4.598 4.740 0.009 0.000 0.180 55 N C 1.921 177.270 175.510 -0.269 0.000 1.019 55 N CA 0.638 53.596 53.050 -0.154 0.000 0.881 55 N CB -0.271 38.140 38.487 -0.126 0.000 0.972 55 N HN 0.194 nan 8.380 nan 0.000 0.435 56 R N 0.471 120.690 120.500 -0.468 0.000 2.090 56 R HA 0.092 4.437 4.340 0.009 0.000 0.228 56 R C 1.781 177.768 176.300 -0.522 0.000 1.110 56 R CA 0.607 56.276 56.100 -0.719 0.000 0.973 56 R CB -0.465 29.034 30.300 -1.336 0.000 0.869 56 R HN -0.028 nan 8.270 nan 0.000 0.440 57 V N -0.325 119.423 119.914 -0.276 0.000 2.358 57 V HA -0.191 3.934 4.120 0.009 0.000 0.246 57 V C 2.262 178.367 176.094 0.019 0.000 1.047 57 V CA 2.158 64.408 62.300 -0.082 0.000 1.035 57 V CB -0.662 31.211 31.823 0.082 0.000 0.658 57 V HN 0.590 nan 8.190 nan 0.000 0.452 58 T N -1.742 112.834 114.554 0.036 0.000 3.035 58 T HA -0.166 4.189 4.350 0.009 0.000 0.268 58 T C 1.493 176.206 174.700 0.021 0.000 1.109 58 T CA 1.382 63.546 62.100 0.107 0.000 1.119 58 T CB -0.379 68.513 68.868 0.040 0.000 0.900 58 T HN 0.406 nan 8.240 nan 0.000 0.503 59 D N 1.020 121.367 120.400 -0.087 0.000 2.117 59 D HA 0.032 4.677 4.640 0.009 0.000 0.198 59 D C 1.938 178.157 176.300 -0.135 0.000 0.982 59 D CA 0.985 54.914 54.000 -0.118 0.000 0.828 59 D CB -0.222 40.471 40.800 -0.178 0.000 0.967 59 D HN 0.504 nan 8.370 nan 0.000 0.464 60 I N -0.241 120.213 120.570 -0.194 0.000 2.286 60 I HA -0.210 3.966 4.170 0.009 0.000 0.245 60 I C 1.901 177.807 176.117 -0.350 0.000 1.104 60 I CA 0.493 61.624 61.300 -0.280 0.000 1.397 60 I CB -0.198 37.606 38.000 -0.326 0.000 1.072 60 I HN -0.116 nan 8.210 nan 0.000 0.417 61 F N 1.081 120.901 119.950 -0.217 0.000 2.250 61 F HA -0.220 4.313 4.527 0.010 0.000 0.301 61 F C 2.613 178.263 175.800 -0.250 0.000 1.077 61 F CA 1.488 59.312 58.000 -0.293 0.000 1.348 61 F CB -1.198 37.706 39.000 -0.160 0.000 1.040 61 F HN 0.023 nan 8.300 nan 0.000 0.509 62 T N -1.338 113.213 114.554 -0.004 0.000 2.896 62 T HA -0.141 4.215 4.350 0.009 0.000 0.263 62 T C 1.868 176.528 174.700 -0.066 0.000 1.050 62 T CA 1.157 63.246 62.100 -0.018 0.000 1.140 62 T CB -0.140 68.719 68.868 -0.016 0.000 0.877 62 T HN 0.280 nan 8.240 nan 0.000 0.457 63 E N 0.541 120.666 120.200 -0.125 0.000 2.072 63 E HA -0.010 4.346 4.350 0.009 0.000 0.191 63 E C 2.056 178.548 176.600 -0.179 0.000 0.985 63 E CA 0.651 56.966 56.400 -0.141 0.000 0.801 63 E CB -0.121 29.477 29.700 -0.170 0.000 0.750 63 E HN 0.377 nan 8.360 nan 0.000 0.452 64 L N 0.342 121.391 121.223 -0.291 0.000 2.141 64 L HA -0.173 4.172 4.340 0.009 0.000 0.209 64 L C 2.267 179.045 176.870 -0.154 0.000 1.094 64 L CA 0.294 54.905 54.840 -0.381 0.000 0.763 64 L CB -0.147 41.423 42.059 -0.815 0.000 0.908 64 L HN 0.243 nan 8.230 nan 0.000 0.437 65 L N -0.294 120.888 121.223 -0.067 0.000 2.291 65 L HA -0.087 4.259 4.340 0.009 0.000 0.214 65 L C 2.014 178.931 176.870 0.077 0.000 1.120 65 L CA 1.463 56.394 54.840 0.151 0.000 0.799 65 L CB -0.901 41.260 42.059 0.170 0.000 0.925 65 L HN 0.247 nan 8.230 nan 0.000 0.446 66 N N -0.829 117.877 118.700 0.011 0.000 2.395 66 N HA 0.065 4.810 4.740 0.009 0.000 0.175 66 N C 1.771 177.266 175.510 -0.026 0.000 1.029 66 N CA 0.721 53.774 53.050 0.006 0.000 0.897 66 N CB 0.122 38.604 38.487 -0.008 0.000 0.991 66 N HN 0.311 nan 8.380 nan 0.000 0.441 67 I N 0.452 120.990 120.570 -0.053 0.000 2.830 67 I HA -0.104 4.072 4.170 0.009 0.000 0.263 67 I C 0.015 176.090 176.117 -0.070 0.000 1.230 67 I CA 0.009 61.271 61.300 -0.063 0.000 1.480 67 I CB -0.047 37.895 38.000 -0.096 0.000 1.095 67 I HN -0.016 nan 8.210 nan 0.000 0.455 68 L N 1.290 122.457 121.223 -0.093 0.000 2.499 68 L HA -0.039 4.306 4.340 0.009 0.000 0.273 68 L C 0.040 176.702 176.870 -0.346 0.000 1.195 68 L CA 0.924 55.632 54.840 -0.220 0.000 0.882 68 L CB -0.251 41.629 42.059 -0.299 0.000 1.133 68 L HN -0.020 nan 8.230 nan 0.000 0.483 69 D N 2.404 122.625 120.400 -0.298 0.000 2.472 69 D HA 0.172 4.818 4.640 0.009 0.000 0.234 69 D C -0.760 175.425 176.300 -0.192 0.000 1.088 69 D CA -0.322 53.566 54.000 -0.187 0.000 0.882 69 D CB 0.176 40.942 40.800 -0.056 0.000 1.037 69 D HN 0.234 nan 8.370 nan 0.000 0.520 70 Y N 2.572 122.898 120.300 0.043 0.000 2.889 70 Y HA 0.229 4.785 4.550 0.011 0.000 0.367 70 Y C 1.227 177.147 175.900 0.033 0.000 1.197 70 Y CA 0.144 58.267 58.100 0.038 0.000 1.993 70 Y CB -0.001 38.478 38.460 0.032 0.000 2.112 70 Y HN 0.460 nan 8.280 nan 0.000 0.413 71 E N -0.903 119.367 120.200 0.117 0.000 3.072 71 E HA -0.000 4.355 4.350 0.009 0.000 0.281 71 E C 1.337 177.973 176.600 0.060 0.000 1.161 71 E CA -0.175 56.275 56.400 0.084 0.000 2.012 71 E CB 0.240 29.982 29.700 0.070 0.000 2.263 71 E HN 0.162 nan 8.360 nan 0.000 1.016 72 K N 1.097 121.524 120.400 0.046 0.000 2.031 72 K HA 0.025 4.351 4.320 0.009 0.000 0.205 72 K C 2.023 178.650 176.600 0.046 0.000 1.049 72 K CA 1.367 57.680 56.287 0.043 0.000 0.939 72 K CB -0.107 32.418 32.500 0.040 0.000 0.717 72 K HN 0.153 nan 8.250 nan 0.000 0.438 73 G N 0.418 109.245 108.800 0.045 0.000 2.425 73 G HA2 0.037 4.003 3.960 0.009 0.000 0.213 73 G HA3 0.037 4.003 3.960 0.009 0.000 0.213 73 G C 1.159 176.096 174.900 0.062 0.000 1.201 73 G CA 0.905 46.036 45.100 0.051 0.000 0.799 73 G HN 0.446 nan 8.290 nan 0.000 0.534 74 G N 0.737 109.584 108.800 0.078 0.000 3.434 74 G HA2 -0.514 3.452 3.960 0.009 0.000 0.343 74 G HA3 -0.514 3.452 3.960 0.009 0.000 0.343 74 G C 1.214 176.176 174.900 0.103 0.000 1.240 74 G CA 1.548 46.713 45.100 0.107 0.000 0.996 74 G HN 0.617 nan 8.290 nan 0.000 0.650 75 E N 0.020 120.265 120.200 0.075 0.000 2.072 75 E HA -0.222 4.133 4.350 0.009 0.000 0.218 75 E C 2.760 179.415 176.600 0.092 0.000 1.051 75 E CA 3.038 59.477 56.400 0.066 0.000 0.880 75 E CB -0.353 29.368 29.700 0.034 0.000 0.783 75 E HN 0.472 nan 8.360 nan 0.000 0.473 76 V N 0.882 120.846 119.914 0.084 0.000 2.237 76 V HA -0.308 3.817 4.120 0.009 0.000 0.245 76 V C 2.423 178.593 176.094 0.127 0.000 1.046 76 V CA 2.003 64.373 62.300 0.116 0.000 1.007 76 V CB -1.097 30.785 31.823 0.098 0.000 0.638 76 V HN 0.550 nan 8.190 nan 0.000 0.445 77 A N -0.071 122.794 122.820 0.075 0.000 1.915 77 A HA -0.251 4.075 4.320 0.009 0.000 0.220 77 A C 2.378 180.015 177.584 0.088 0.000 1.198 77 A CA 2.689 54.737 52.037 0.019 0.000 0.647 77 A CB -0.982 17.986 19.000 -0.053 0.000 0.825 77 A HN 0.369 nan 8.150 nan 0.000 0.456 78 V N -1.701 118.311 119.914 0.163 0.000 2.343 78 V HA -0.263 3.862 4.120 0.009 0.000 0.247 78 V C 2.314 178.473 176.094 0.108 0.000 1.051 78 V CA 2.100 64.506 62.300 0.177 0.000 1.036 78 V CB -1.064 30.848 31.823 0.148 0.000 0.654 78 V HN 0.704 nan 8.190 nan 0.000 0.451 79 Y N 0.749 121.047 120.300 -0.004 0.000 2.089 79 Y HA -0.194 4.361 4.550 0.008 0.000 0.282 79 Y C 2.236 178.067 175.900 -0.115 0.000 1.139 79 Y CA 1.687 59.760 58.100 -0.044 0.000 1.123 79 Y CB -0.365 38.074 38.460 -0.036 0.000 0.980 79 Y HN 0.112 nan 8.280 nan 0.000 0.493 80 L N -0.668 120.405 121.223 -0.249 0.000 2.191 80 L HA -0.234 4.111 4.340 0.009 0.000 0.212 80 L C 2.210 178.676 176.870 -0.673 0.000 1.103 80 L CA 1.626 56.099 54.840 -0.612 0.000 0.769 80 L CB -0.951 40.790 42.059 -0.531 0.000 0.908 80 L HN 0.289 nan 8.230 nan 0.000 0.438 81 T N -0.242 114.157 114.554 -0.258 0.000 2.708 81 T HA -0.129 4.226 4.350 0.009 0.000 0.266 81 T C 1.881 176.535 174.700 -0.078 0.000 1.037 81 T CA 1.452 63.524 62.100 -0.045 0.000 1.146 81 T CB -0.504 68.452 68.868 0.147 0.000 0.865 81 T HN 0.557 nan 8.240 nan 0.000 0.435 82 G N 1.155 109.867 108.800 -0.147 0.000 2.418 82 G HA2 -0.127 3.839 3.960 0.009 0.000 0.217 82 G HA3 -0.127 3.839 3.960 0.009 0.000 0.217 82 G C 1.514 176.308 174.900 -0.175 0.000 1.158 82 G CA 0.571 45.588 45.100 -0.138 0.000 0.771 82 G HN 0.341 nan 8.290 nan 0.000 0.545 83 L N -0.244 120.761 121.223 -0.364 0.000 1.955 83 L HA -0.089 4.257 4.340 0.009 0.000 0.213 83 L C 2.731 179.547 176.870 -0.089 0.000 1.072 83 L CA 1.681 56.343 54.840 -0.296 0.000 0.755 83 L CB -0.794 40.964 42.059 -0.503 0.000 0.888 83 L HN 0.285 nan 8.230 nan 0.000 0.432 84 Y N 0.097 120.336 120.300 -0.102 0.000 2.081 84 Y HA -0.289 4.266 4.550 0.007 0.000 0.280 84 Y C 2.915 178.668 175.900 -0.244 0.000 1.163 84 Y CA 1.715 59.733 58.100 -0.137 0.000 1.135 84 Y CB -2.042 36.462 38.460 0.072 0.000 0.970 84 Y HN 0.461 nan 8.280 nan 0.000 0.498 85 T N -2.534 112.054 114.554 0.057 0.000 2.759 85 T HA -0.290 4.065 4.350 0.009 0.000 0.269 85 T C 1.764 176.430 174.700 -0.056 0.000 1.042 85 T CA 1.873 63.972 62.100 -0.002 0.000 1.140 85 T CB -0.874 68.011 68.868 0.028 0.000 0.864 85 T HN 0.478 nan 8.240 nan 0.000 0.455 86 H N 1.594 120.586 119.070 -0.131 0.000 2.353 86 H HA -0.024 4.537 4.556 0.008 0.000 0.300 86 H C 2.485 177.702 175.328 -0.186 0.000 1.090 86 H CA 1.872 57.839 56.048 -0.135 0.000 1.327 86 H CB -0.276 29.412 29.762 -0.123 0.000 1.383 86 H HN 0.240 nan 8.280 nan 0.000 0.508 87 Q N 0.357 119.937 119.800 -0.366 0.000 2.096 87 Q HA -0.130 4.216 4.340 0.009 0.000 0.204 87 Q C 2.717 178.421 176.000 -0.495 0.000 0.982 87 Q CA 1.537 57.017 55.803 -0.539 0.000 0.850 87 Q CB -0.533 27.657 28.738 -0.915 0.000 0.901 87 Q HN 0.569 nan 8.270 nan 0.000 0.422 88 I N 1.009 121.301 120.570 -0.463 0.000 2.118 88 I HA -0.325 3.851 4.170 0.009 0.000 0.241 88 I C 2.578 178.586 176.117 -0.182 0.000 1.070 88 I CA 1.481 62.638 61.300 -0.238 0.000 1.327 88 I CB -0.310 37.604 38.000 -0.143 0.000 1.034 88 I HN 0.194 nan 8.210 nan 0.000 0.405 89 K N 0.532 120.809 120.400 -0.206 0.000 2.103 89 K HA -0.185 4.141 4.320 0.009 0.000 0.207 89 K C 2.001 178.474 176.600 -0.212 0.000 1.048 89 K CA 1.582 57.760 56.287 -0.182 0.000 0.930 89 K CB 0.030 32.432 32.500 -0.163 0.000 0.716 89 K HN 0.178 nan 8.250 nan 0.000 0.444 90 V N 1.468 121.190 119.914 -0.320 0.000 2.358 90 V HA -0.230 3.896 4.120 0.009 0.000 0.246 90 V C 2.272 178.290 176.094 -0.127 0.000 1.047 90 V CA 1.392 63.546 62.300 -0.243 0.000 1.035 90 V CB -0.400 31.247 31.823 -0.294 0.000 0.658 90 V HN 0.295 nan 8.190 nan 0.000 0.452 91 L N 0.002 121.158 121.223 -0.112 0.000 2.042 91 L HA -0.216 4.130 4.340 0.009 0.000 0.210 91 L C 2.660 179.508 176.870 -0.036 0.000 1.076 91 L CA 2.113 56.926 54.840 -0.045 0.000 0.749 91 L CB -1.004 41.044 42.059 -0.018 0.000 0.893 91 L HN 0.343 nan 8.230 nan 0.000 0.432 92 T N -1.202 113.320 114.554 -0.053 0.000 2.867 92 T HA -0.198 4.157 4.350 0.009 0.000 0.268 92 T C 1.894 176.576 174.700 -0.030 0.000 1.057 92 T CA 1.099 63.178 62.100 -0.036 0.000 1.136 92 T CB -0.105 68.738 68.868 -0.041 0.000 0.874 92 T HN 0.387 nan 8.240 nan 0.000 0.466 93 Q N 0.579 120.352 119.800 -0.044 0.000 2.084 93 Q HA -0.016 4.330 4.340 0.009 0.000 0.202 93 Q C 2.703 178.692 176.000 -0.017 0.000 0.978 93 Q CA 1.417 57.201 55.803 -0.032 0.000 0.844 93 Q CB -0.276 28.436 28.738 -0.043 0.000 0.898 93 Q HN 0.547 nan 8.270 nan 0.000 0.426 94 A N 1.050 123.860 122.820 -0.016 0.000 2.015 94 A HA -0.203 4.123 4.320 0.009 0.000 0.219 94 A C 1.783 179.371 177.584 0.007 0.000 1.163 94 A CA 1.510 53.546 52.037 -0.001 0.000 0.646 94 A CB -0.485 18.517 19.000 0.004 0.000 0.806 94 A HN 0.283 nan 8.150 nan 0.000 0.448 95 N N 0.368 119.071 118.700 0.005 0.000 2.047 95 N HA -0.132 4.614 4.740 0.009 0.000 0.193 95 N C 1.599 177.114 175.510 0.008 0.000 1.055 95 N CA 2.059 55.116 53.050 0.011 0.000 0.847 95 N CB -0.565 37.926 38.487 0.007 0.000 1.038 95 N HN 0.114 nan 8.380 nan 0.000 0.427 96 V N 1.452 121.366 119.914 0.001 0.000 2.250 96 V HA -0.241 3.885 4.120 0.009 0.000 0.250 96 V C 1.602 177.699 176.094 0.004 0.000 1.060 96 V CA 2.431 64.731 62.300 0.001 0.000 1.030 96 V CB -0.817 31.004 31.823 -0.003 0.000 0.643 96 V HN 0.638 nan 8.190 nan 0.000 0.445 97 E N -0.534 119.668 120.200 0.003 0.000 2.444 97 E HA 0.070 4.426 4.350 0.009 0.000 0.191 97 E C 0.096 176.701 176.600 0.008 0.000 1.041 97 E CA -0.024 56.379 56.400 0.005 0.000 0.883 97 E CB -0.282 29.420 29.700 0.003 0.000 1.024 97 E HN 0.572 nan 8.360 nan 0.000 0.470 98 N N 2.094 120.801 118.700 0.011 0.000 2.714 98 N HA -0.144 4.601 4.740 0.009 0.000 0.252 98 N C -1.152 174.366 175.510 0.014 0.000 1.014 98 N CA 1.219 54.279 53.050 0.016 0.000 0.735 98 N CB -0.837 37.660 38.487 0.017 0.000 0.924 98 N HN 0.381 nan 8.380 nan 0.000 0.540 99 D N -0.131 120.276 120.400 0.012 0.000 2.473 99 D HA 0.497 5.142 4.640 0.009 0.000 0.226 99 D C 1.089 177.396 176.300 0.012 0.000 1.089 99 D CA -0.044 53.962 54.000 0.010 0.000 0.883 99 D CB 0.799 41.603 40.800 0.007 0.000 1.029 99 D HN 0.271 nan 8.370 nan 0.000 0.517 100 A N 2.740 125.568 122.820 0.013 0.000 1.948 100 A HA -0.201 4.124 4.320 0.009 0.000 0.220 100 A C 2.099 179.691 177.584 0.012 0.000 1.177 100 A CA 2.080 54.125 52.037 0.013 0.000 0.636 100 A CB -0.420 18.587 19.000 0.012 0.000 0.815 100 A HN 0.570 nan 8.150 nan 0.000 0.449 101 S N -0.875 114.832 115.700 0.012 0.000 2.481 101 S HA -0.055 4.420 4.470 0.009 0.000 0.231 101 S C 1.737 176.345 174.600 0.013 0.000 0.996 101 S CA 1.317 59.524 58.200 0.012 0.000 0.942 101 S CB -0.200 63.007 63.200 0.012 0.000 0.768 101 S HN 0.589 nan 8.310 nan 0.000 0.520 102 K N 0.027 120.433 120.400 0.010 0.000 2.167 102 K HA 0.212 4.538 4.320 0.009 0.000 0.203 102 K C 1.678 178.282 176.600 0.007 0.000 1.052 102 K CA 0.726 57.016 56.287 0.005 0.000 0.956 102 K CB -0.213 32.284 32.500 -0.004 0.000 0.735 102 K HN 0.263 nan 8.250 nan 0.000 0.451 103 I N 2.053 122.632 120.570 0.015 0.000 2.226 103 I HA -0.268 3.908 4.170 0.009 0.000 0.245 103 I C 1.497 177.632 176.117 0.031 0.000 1.100 103 I CA 1.564 62.880 61.300 0.026 0.000 1.374 103 I CB -0.245 37.771 38.000 0.027 0.000 1.057 103 I HN 0.126 nan 8.210 nan 0.000 0.413 104 D N -0.031 120.383 120.400 0.024 0.000 2.182 104 D HA -0.167 4.478 4.640 0.009 0.000 0.201 104 D C 2.353 178.672 176.300 0.031 0.000 0.986 104 D CA 1.079 55.093 54.000 0.025 0.000 0.847 104 D CB -0.142 40.669 40.800 0.019 0.000 0.942 104 D HN 0.303 nan 8.370 nan 0.000 0.467 105 L N 0.136 121.378 121.223 0.030 0.000 2.093 105 L HA -0.119 4.226 4.340 0.009 0.000 0.208 105 L C 2.402 179.301 176.870 0.048 0.000 1.085 105 L CA 0.561 55.423 54.840 0.037 0.000 0.755 105 L CB -0.083 41.995 42.059 0.031 0.000 0.904 105 L HN -0.039 nan 8.230 nan 0.000 0.435 106 V N -0.212 119.732 119.914 0.049 0.000 2.488 106 V HA -0.219 3.906 4.120 0.009 0.000 0.246 106 V C 2.355 178.518 176.094 0.116 0.000 1.046 106 V CA 1.054 63.406 62.300 0.086 0.000 1.053 106 V CB -0.187 31.692 31.823 0.094 0.000 0.679 106 V HN 0.316 nan 8.190 nan 0.000 0.458 107 L N 0.557 121.830 121.223 0.082 0.000 2.081 107 L HA -0.216 4.129 4.340 0.009 0.000 0.212 107 L C 2.437 179.340 176.870 0.055 0.000 1.080 107 L CA 1.618 56.498 54.840 0.066 0.000 0.754 107 L CB -0.658 41.425 42.059 0.041 0.000 0.893 107 L HN 0.428 nan 8.230 nan 0.000 0.433 108 N N -0.694 118.037 118.700 0.050 0.000 2.250 108 N HA -0.097 4.648 4.740 0.009 0.000 0.181 108 N C 1.893 177.430 175.510 0.046 0.000 1.017 108 N CA 1.087 54.161 53.050 0.041 0.000 0.866 108 N CB -0.204 38.305 38.487 0.036 0.000 0.985 108 N HN 0.141 nan 8.380 nan 0.000 0.429 109 V N 2.015 121.970 119.914 0.068 0.000 2.295 109 V HA -0.194 3.931 4.120 0.009 0.000 0.246 109 V C 2.536 178.670 176.094 0.067 0.000 1.049 109 V CA 1.789 64.136 62.300 0.079 0.000 1.024 109 V CB -0.946 30.944 31.823 0.112 0.000 0.648 109 V HN 0.258 nan 8.190 nan 0.000 0.447 110 A N -0.099 122.782 122.820 0.102 0.000 1.865 110 A HA -0.300 4.026 4.320 0.009 0.000 0.217 110 A C 2.401 179.947 177.584 -0.063 0.000 1.191 110 A CA 2.309 54.377 52.037 0.053 0.000 0.623 110 A CB -0.633 18.435 19.000 0.112 0.000 0.826 110 A HN 0.461 nan 8.150 nan 0.000 0.444 111 R N -0.910 119.582 120.500 -0.012 0.000 2.120 111 R HA -0.106 4.240 4.340 0.009 0.000 0.234 111 R C 2.215 178.497 176.300 -0.030 0.000 1.123 111 R CA 1.229 57.318 56.100 -0.017 0.000 0.975 111 R CB -0.521 29.784 30.300 0.007 0.000 0.866 111 R HN 0.529 nan 8.270 nan 0.000 0.446 112 G N 0.296 109.081 108.800 -0.024 0.000 2.422 112 G HA2 -0.181 3.784 3.960 0.009 0.000 0.218 112 G HA3 -0.181 3.784 3.960 0.009 0.000 0.218 112 G C 1.351 176.221 174.900 -0.049 0.000 1.140 112 G CA 0.250 45.342 45.100 -0.013 0.000 0.775 112 G HN 0.205 nan 8.290 nan 0.000 0.545 113 L N -0.407 120.717 121.223 -0.165 0.000 2.156 113 L HA 0.084 4.430 4.340 0.009 0.000 0.208 113 L C 2.586 179.223 176.870 -0.388 0.000 1.095 113 L CA 0.154 54.781 54.840 -0.355 0.000 0.770 113 L CB -0.304 41.292 42.059 -0.770 0.000 0.914 113 L HN 0.232 nan 8.230 nan 0.000 0.439 114 L N 0.830 121.872 121.223 -0.301 0.000 1.961 114 L HA -0.206 4.140 4.340 0.009 0.000 0.209 114 L C 2.511 179.455 176.870 0.123 0.000 1.075 114 L CA 1.943 56.763 54.840 -0.033 0.000 0.749 114 L CB -0.608 41.458 42.059 0.012 0.000 0.890 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 E N -0.509 119.732 120.200 0.068 0.000 2.472 115 E HA -0.112 4.244 4.350 0.009 0.000 0.200 115 E C 1.643 178.292 176.600 0.082 0.000 1.046 115 E CA 0.817 57.264 56.400 0.077 0.000 0.871 115 E CB -0.306 29.420 29.700 0.044 0.000 0.806 115 E HN 0.565 nan 8.360 nan 0.000 0.533 116 A N 1.600 124.482 122.820 0.103 0.000 1.887 116 A HA -0.069 4.257 4.320 0.009 0.000 0.212 116 A C 1.860 179.551 177.584 0.177 0.000 1.198 116 A CA 0.538 52.641 52.037 0.110 0.000 0.628 116 A CB -1.176 17.888 19.000 0.107 0.000 0.847 116 A HN 0.622 nan 8.150 nan 0.000 0.449 117 W N 1.111 122.466 121.300 0.091 0.000 2.350 117 W HA -0.143 4.521 4.660 0.007 0.000 0.289 117 W C 1.886 178.519 176.519 0.189 0.000 1.215 117 W CA 1.533 59.002 57.345 0.207 0.000 1.236 117 W CB -0.089 29.580 29.460 0.349 0.000 1.130 117 W HN 0.304 nan 8.180 nan 0.000 0.541 118 R N -0.079 120.544 120.500 0.206 0.000 2.276 118 R HA -0.102 4.243 4.340 0.009 0.000 0.203 118 R C 1.824 178.120 176.300 -0.007 0.000 1.017 118 R CA 1.064 57.222 56.100 0.095 0.000 1.010 118 R CB -0.107 30.267 30.300 0.123 0.000 0.900 118 R HN 0.116 nan 8.270 nan 0.000 0.469 119 E N 0.552 120.729 120.200 -0.038 0.000 2.102 119 E HA 0.013 4.368 4.350 0.009 0.000 0.190 119 E C 1.424 177.921 176.600 -0.173 0.000 0.971 119 E CA 0.672 57.027 56.400 -0.075 0.000 0.821 119 E CB 0.253 29.924 29.700 -0.049 0.000 0.777 119 E HN 0.191 nan 8.360 nan 0.000 0.460 120 I N -0.348 120.037 120.570 -0.309 0.000 3.111 120 I HA -0.095 4.080 4.170 0.009 0.000 0.272 120 I C 0.485 176.104 176.117 -0.829 0.000 1.268 120 I CA 0.857 61.822 61.300 -0.557 0.000 1.467 120 I CB -0.029 37.561 38.000 -0.684 0.000 1.087 120 I HN 0.131 nan 8.210 nan 0.000 0.467 121 H N -0.789 118.088 119.070 -0.322 0.000 2.637 121 H HA 0.230 4.789 4.556 0.004 0.000 0.245 121 H C 0.649 175.878 175.328 -0.165 0.000 1.190 121 H CA -0.406 55.459 56.048 -0.306 0.000 0.934 121 H CB 0.340 29.795 29.762 -0.511 0.000 1.950 121 H HN 0.110 nan 8.280 nan 0.000 0.614 122 S N 0.000 115.665 115.700 -0.058 0.000 2.498 122 S HA 0.000 4.475 4.470 0.009 0.000 0.327 122 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 122 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517