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 1gv2_1_A DATA FIRST_RESID 89 DATA SEQUENCE ELIKGPWTKE EDQRVIKLVQ KYGPKRWSVI AKHLKGRIGK QCRERWHNHL DATA SEQUENCE NPEVKKTSWT EEEDRIIYQA HKRLGNRWAE IAKLLPGRTD NAIKNHWNST DATA SEQUENCE MRR 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.584 176.600 -0.027 0.000 1.382 89 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 89 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 90 L N 3.519 124.725 121.223 -0.028 0.000 2.292 90 L HA 0.585 4.932 4.340 0.012 0.000 0.284 90 L C -0.085 176.753 176.870 -0.052 0.000 1.065 90 L CA -0.652 54.166 54.840 -0.037 0.000 0.806 90 L CB 0.868 42.910 42.059 -0.027 0.000 1.175 90 L HN 0.346 nan 8.230 nan 0.000 0.431 91 I N 1.343 121.866 120.570 -0.078 0.000 2.577 91 I HA 0.680 4.857 4.170 0.012 0.000 0.305 91 I C -0.618 175.426 176.117 -0.121 0.000 0.986 91 I CA -0.766 60.475 61.300 -0.098 0.000 1.189 91 I CB 1.572 39.498 38.000 -0.122 0.000 1.355 91 I HN 0.522 nan 8.210 nan 0.000 0.476 92 K N 2.443 122.777 120.400 -0.110 0.000 2.372 92 K HA 0.929 5.256 4.320 0.012 0.000 0.251 92 K C -0.212 176.318 176.600 -0.117 0.000 1.055 92 K CA -0.032 56.191 56.287 -0.106 0.000 0.879 92 K CB 1.643 34.108 32.500 -0.058 0.000 1.384 92 K HN 1.164 nan 8.250 nan 0.000 0.465 93 G N 0.454 109.201 108.800 -0.088 0.000 2.610 93 G HA2 -0.094 3.873 3.960 0.012 0.000 0.304 93 G HA3 -0.094 3.873 3.960 0.012 0.000 0.304 93 G C -2.481 172.372 174.900 -0.079 0.000 1.309 93 G CA -0.853 44.207 45.100 -0.067 0.000 0.906 93 G HN 0.553 nan 8.290 nan 0.000 0.521 94 P HA 0.270 nan 4.420 nan 0.000 0.267 94 P C -0.708 176.584 177.300 -0.014 0.000 1.200 94 P CA 0.194 63.316 63.100 0.037 0.000 0.772 94 P CB 0.334 32.055 31.700 0.036 0.000 0.855 95 W N 1.518 122.807 121.300 -0.018 0.000 2.316 95 W HA 0.262 4.929 4.660 0.011 0.000 0.311 95 W C 1.159 177.682 176.519 0.006 0.000 1.217 95 W CA 0.092 57.437 57.345 -0.001 0.000 1.199 95 W CB 0.652 30.111 29.460 -0.002 0.000 1.202 95 W HN 0.331 nan 8.180 nan 0.000 0.528 96 T N -0.292 114.369 114.554 0.178 0.000 2.849 96 T HA 0.261 4.618 4.350 0.012 0.000 0.284 96 T C 0.991 175.797 174.700 0.178 0.000 1.004 96 T CA -0.628 61.551 62.100 0.131 0.000 1.021 96 T CB 1.317 70.227 68.868 0.070 0.000 1.013 96 T HN 0.500 nan 8.240 nan 0.000 0.527 97 K N 0.189 120.668 120.400 0.132 0.000 2.147 97 K HA -0.127 4.201 4.320 0.012 0.000 0.205 97 K C 2.255 178.936 176.600 0.135 0.000 1.049 97 K CA 1.460 57.826 56.287 0.131 0.000 0.936 97 K CB -0.081 32.477 32.500 0.097 0.000 0.722 97 K HN 0.839 nan 8.250 nan 0.000 0.446 98 E N 1.425 121.695 120.200 0.117 0.000 2.072 98 E HA -0.207 4.150 4.350 0.012 0.000 0.191 98 E C 1.587 178.276 176.600 0.149 0.000 0.985 98 E CA 1.168 57.634 56.400 0.110 0.000 0.801 98 E CB 0.193 29.941 29.700 0.081 0.000 0.750 98 E HN 0.290 nan 8.360 nan 0.000 0.452 99 E N 0.258 120.571 120.200 0.189 0.000 2.072 99 E HA -0.183 4.174 4.350 0.012 0.000 0.191 99 E C 1.824 178.642 176.600 0.363 0.000 0.985 99 E CA 1.194 57.763 56.400 0.281 0.000 0.801 99 E CB 0.011 29.905 29.700 0.323 0.000 0.750 99 E HN 0.295 nan 8.360 nan 0.000 0.452 100 D N 0.511 121.110 120.400 0.333 0.000 2.117 100 D HA -0.156 4.492 4.640 0.012 0.000 0.197 100 D C 2.053 178.472 176.300 0.198 0.000 0.987 100 D CA 0.878 55.028 54.000 0.250 0.000 0.829 100 D CB -0.156 40.768 40.800 0.207 0.000 0.961 100 D HN 0.078 nan 8.370 nan 0.000 0.460 101 Q N 0.270 120.170 119.800 0.167 0.000 2.084 101 Q HA -0.146 4.201 4.340 0.012 0.000 0.202 101 Q C 2.292 178.372 176.000 0.132 0.000 0.978 101 Q CA 0.980 56.862 55.803 0.132 0.000 0.844 101 Q CB -0.286 28.515 28.738 0.105 0.000 0.898 101 Q HN 0.209 nan 8.270 nan 0.000 0.426 102 R N 0.146 120.735 120.500 0.149 0.000 2.081 102 R HA -0.104 4.244 4.340 0.012 0.000 0.235 102 R C 2.250 178.638 176.300 0.147 0.000 1.131 102 R CA 1.206 57.389 56.100 0.139 0.000 0.960 102 R CB -0.360 30.036 30.300 0.160 0.000 0.856 102 R HN 0.059 nan 8.270 nan 0.000 0.436 103 V N 0.786 120.823 119.914 0.205 0.000 2.343 103 V HA -0.259 3.868 4.120 0.012 0.000 0.247 103 V C 2.263 178.449 176.094 0.154 0.000 1.051 103 V CA 2.062 64.488 62.300 0.210 0.000 1.036 103 V CB -0.406 31.572 31.823 0.258 0.000 0.654 103 V HN 0.344 nan 8.190 nan 0.000 0.451 104 I N -0.421 120.266 120.570 0.196 0.000 2.179 104 I HA -0.278 3.899 4.170 0.012 0.000 0.242 104 I C 2.563 178.718 176.117 0.064 0.000 1.088 104 I CA 1.711 63.133 61.300 0.203 0.000 1.357 104 I CB -0.484 37.652 38.000 0.226 0.000 1.051 104 I HN 0.278 nan 8.210 nan 0.000 0.409 105 K N 0.724 121.155 120.400 0.051 0.000 2.057 105 K HA -0.142 4.185 4.320 0.012 0.000 0.207 105 K C 2.088 178.652 176.600 -0.060 0.000 1.049 105 K CA 1.296 57.582 56.287 -0.002 0.000 0.931 105 K CB -0.204 32.303 32.500 0.011 0.000 0.714 105 K HN 0.306 nan 8.250 nan 0.000 0.440 106 L N 0.502 121.697 121.223 -0.046 0.000 2.156 106 L HA -0.128 4.219 4.340 0.012 0.000 0.208 106 L C 2.242 179.051 176.870 -0.102 0.000 1.095 106 L CA 0.501 55.304 54.840 -0.062 0.000 0.770 106 L CB -0.239 41.813 42.059 -0.011 0.000 0.914 106 L HN -0.029 nan 8.230 nan 0.000 0.439 107 V N -0.375 119.418 119.914 -0.201 0.000 2.427 107 V HA -0.259 3.868 4.120 0.012 0.000 0.248 107 V C 2.382 178.290 176.094 -0.310 0.000 1.051 107 V CA 1.532 63.584 62.300 -0.412 0.000 1.048 107 V CB -0.439 30.902 31.823 -0.802 0.000 0.666 107 V HN 0.516 nan 8.190 nan 0.000 0.456 108 Q N -0.185 119.493 119.800 -0.204 0.000 2.167 108 Q HA -0.223 4.124 4.340 0.012 0.000 0.202 108 Q C 2.279 178.165 176.000 -0.189 0.000 0.970 108 Q CA 1.477 57.188 55.803 -0.152 0.000 0.855 108 Q CB -0.135 28.550 28.738 -0.088 0.000 0.911 108 Q HN 0.603 nan 8.270 nan 0.000 0.438 109 K N 0.055 120.305 120.400 -0.250 0.000 2.021 109 K HA -0.111 4.216 4.320 0.012 0.000 0.205 109 K C 1.171 177.488 176.600 -0.471 0.000 1.047 109 K CA 1.069 57.116 56.287 -0.401 0.000 0.943 109 K CB 0.130 32.278 32.500 -0.588 0.000 0.725 109 K HN 0.130 nan 8.250 nan 0.000 0.439 110 Y N -0.112 120.053 120.300 -0.225 0.000 2.478 110 Y HA 0.280 4.837 4.550 0.011 0.000 0.261 110 Y C 0.865 176.590 175.900 -0.293 0.000 1.127 110 Y CA 0.401 58.356 58.100 -0.241 0.000 1.288 110 Y CB 0.932 39.232 38.460 -0.267 0.000 1.084 110 Y HN 0.350 nan 8.280 nan 0.000 0.530 111 G N 0.420 109.094 108.800 -0.210 0.000 2.707 111 G HA2 -0.170 3.797 3.960 0.012 0.000 0.686 111 G HA3 -0.170 3.797 3.960 0.012 0.000 0.686 111 G C -2.513 172.083 174.900 -0.507 0.000 1.315 111 G CA -0.819 44.114 45.100 -0.279 0.000 0.832 111 G HN -0.040 nan 8.290 nan 0.000 0.573 112 P HA 0.097 nan 4.420 nan 0.000 0.252 112 P C 0.776 177.630 177.300 -0.743 0.000 1.265 112 P CA 0.982 63.686 63.100 -0.660 0.000 0.775 112 P CB 0.065 31.650 31.700 -0.192 0.000 1.128 113 K N -0.798 119.174 120.400 -0.713 0.000 2.264 113 K HA 0.354 4.681 4.320 0.012 0.000 0.272 113 K C 0.452 176.500 176.600 -0.919 0.000 1.003 113 K CA -0.605 55.309 56.287 -0.621 0.000 1.266 113 K CB -0.108 32.239 32.500 -0.254 0.000 1.820 113 K HN -0.270 nan 8.250 nan 0.000 0.818 114 R N -0.215 119.998 120.500 -0.478 0.000 3.569 114 R HA -0.185 4.162 4.340 0.012 0.000 0.260 114 R C 0.791 176.867 176.300 -0.375 0.000 1.078 114 R CA 1.128 57.003 56.100 -0.376 0.000 0.716 114 R CB -2.317 27.787 30.300 -0.326 0.000 1.088 114 R HN 0.615 nan 8.270 nan 0.000 0.473 115 W N 0.578 121.834 121.300 -0.073 0.000 2.325 115 W HA -0.262 4.404 4.660 0.010 0.000 0.299 115 W C 2.643 179.132 176.519 -0.049 0.000 1.215 115 W CA 1.313 58.626 57.345 -0.054 0.000 1.244 115 W CB -0.414 29.044 29.460 -0.003 0.000 1.140 115 W HN 0.359 nan 8.180 nan 0.000 0.523 116 S N -0.338 115.450 115.700 0.147 0.000 2.402 116 S HA -0.140 4.337 4.470 0.012 0.000 0.229 116 S C 1.656 176.252 174.600 -0.006 0.000 1.021 116 S CA 1.306 59.552 58.200 0.076 0.000 0.974 116 S CB -0.958 62.272 63.200 0.049 0.000 0.800 116 S HN 0.105 nan 8.310 nan 0.000 0.484 117 V N 2.052 121.892 119.914 -0.122 0.000 2.379 117 V HA -0.018 4.109 4.120 0.012 0.000 0.245 117 V C 2.417 178.377 176.094 -0.224 0.000 1.044 117 V CA 1.402 63.550 62.300 -0.253 0.000 1.036 117 V CB -0.709 30.799 31.823 -0.525 0.000 0.664 117 V HN 0.459 nan 8.190 nan 0.000 0.453 118 I N 0.801 121.224 120.570 -0.246 0.000 2.226 118 I HA -0.245 3.933 4.170 0.012 0.000 0.245 118 I C 2.647 178.859 176.117 0.159 0.000 1.100 118 I CA 1.547 62.804 61.300 -0.072 0.000 1.374 118 I CB -0.546 37.452 38.000 -0.003 0.000 1.057 118 I HN 0.297 nan 8.210 nan 0.000 0.413 119 A N 0.431 123.348 122.820 0.160 0.000 2.019 119 A HA -0.180 4.147 4.320 0.012 0.000 0.219 119 A C 2.159 179.823 177.584 0.133 0.000 1.164 119 A CA 1.289 53.429 52.037 0.171 0.000 0.644 119 A CB -0.315 18.776 19.000 0.152 0.000 0.805 119 A HN 0.219 nan 8.150 nan 0.000 0.449 120 K N -0.363 120.102 120.400 0.109 0.000 2.280 120 K HA -0.139 4.189 4.320 0.012 0.000 0.202 120 K C 1.227 177.807 176.600 -0.033 0.000 1.047 120 K CA 1.412 57.705 56.287 0.010 0.000 0.942 120 K CB -0.444 32.012 32.500 -0.073 0.000 0.739 120 K HN 0.738 nan 8.250 nan 0.000 0.457 121 H N -0.739 118.355 119.070 0.040 0.000 2.551 121 H HA 0.136 4.700 4.556 0.013 0.000 0.266 121 H C -0.236 175.129 175.328 0.062 0.000 0.964 121 H CA 0.079 56.163 56.048 0.060 0.000 1.180 121 H CB 0.134 29.952 29.762 0.093 0.000 1.408 121 H HN -0.112 nan 8.280 nan 0.000 0.563 122 L N 1.374 122.699 121.223 0.169 0.000 2.287 122 L HA 0.193 4.540 4.340 0.012 0.000 0.287 122 L C 0.242 177.137 176.870 0.042 0.000 1.022 122 L CA -0.567 54.339 54.840 0.111 0.000 0.814 122 L CB 1.484 43.625 42.059 0.137 0.000 1.217 122 L HN 0.016 nan 8.230 nan 0.000 0.420 123 K N 2.879 123.287 120.400 0.015 0.000 2.472 123 K HA 0.153 4.480 4.320 0.012 0.000 0.280 123 K C 1.156 177.729 176.600 -0.045 0.000 1.028 123 K CA 1.039 57.317 56.287 -0.015 0.000 1.045 123 K CB 0.115 32.604 32.500 -0.019 0.000 0.902 123 K HN 0.845 nan 8.250 nan 0.000 0.478 124 G N 3.630 112.407 108.800 -0.039 0.000 2.175 124 G HA2 -0.270 3.697 3.960 0.012 0.000 0.265 124 G HA3 -0.270 3.697 3.960 0.012 0.000 0.265 124 G C -0.163 174.696 174.900 -0.069 0.000 0.979 124 G CA 0.319 45.386 45.100 -0.055 0.000 0.663 124 G HN 0.601 nan 8.290 nan 0.000 0.533 125 R N 0.085 120.554 120.500 -0.051 0.000 2.604 125 R HA 0.719 5.066 4.340 0.012 0.000 0.287 125 R C 0.901 177.226 176.300 0.042 0.000 0.970 125 R CA -0.621 55.460 56.100 -0.033 0.000 0.946 125 R CB 1.334 31.605 30.300 -0.047 0.000 1.127 125 R HN 0.608 nan 8.270 nan 0.000 0.473 126 I N -2.513 118.096 120.570 0.065 0.000 2.947 126 I HA 0.523 4.700 4.170 0.012 0.000 0.314 126 I C 1.326 177.516 176.117 0.123 0.000 1.028 126 I CA -0.795 60.553 61.300 0.080 0.000 1.077 126 I CB 1.430 39.462 38.000 0.054 0.000 1.274 126 I HN 0.539 nan 8.210 nan 0.000 0.485 127 G N 1.351 110.227 108.800 0.126 0.000 2.529 127 G HA2 -0.331 3.636 3.960 0.012 0.000 0.219 127 G HA3 -0.331 3.636 3.960 0.012 0.000 0.219 127 G C 1.432 176.384 174.900 0.087 0.000 1.177 127 G CA 1.443 46.649 45.100 0.177 0.000 0.773 127 G HN 0.873 nan 8.290 nan 0.000 0.573 128 K N 0.126 120.552 120.400 0.043 0.000 2.074 128 K HA -0.183 4.145 4.320 0.012 0.000 0.209 128 K C 2.666 179.249 176.600 -0.028 0.000 1.048 128 K CA 1.772 58.044 56.287 -0.024 0.000 0.926 128 K CB -0.219 32.288 32.500 0.011 0.000 0.713 128 K HN 0.467 nan 8.250 nan 0.000 0.444 129 Q N -0.204 119.645 119.800 0.081 0.000 2.050 129 Q HA -0.180 4.168 4.340 0.012 0.000 0.202 129 Q C 2.427 178.556 176.000 0.215 0.000 0.980 129 Q CA 1.770 57.702 55.803 0.214 0.000 0.840 129 Q CB -0.155 28.774 28.738 0.318 0.000 0.898 129 Q HN 0.451 nan 8.270 nan 0.000 0.424 130 C N 0.297 119.712 119.300 0.193 0.000 2.429 130 C HA -0.113 4.354 4.460 0.012 0.000 0.277 130 C C 2.657 177.416 174.990 -0.385 0.000 1.262 130 C CA 0.622 59.702 59.018 0.102 0.000 1.733 130 C CB -0.950 26.974 27.740 0.306 0.000 2.010 130 C HN 0.487 nan 8.230 nan 0.000 0.483 131 R N 1.060 121.081 120.500 -0.798 0.000 2.083 131 R HA -0.150 4.197 4.340 0.012 0.000 0.237 131 R C 2.073 178.026 176.300 -0.577 0.000 1.137 131 R CA 1.657 56.856 56.100 -1.501 0.000 0.951 131 R CB -0.223 29.275 30.300 -1.337 0.000 0.851 131 R HN 0.486 nan 8.270 nan 0.000 0.434 132 E N 0.232 120.257 120.200 -0.292 0.000 2.107 132 E HA -0.179 4.178 4.350 0.012 0.000 0.191 132 E C 1.994 178.498 176.600 -0.159 0.000 0.982 132 E CA 0.813 57.139 56.400 -0.124 0.000 0.809 132 E CB -0.228 29.435 29.700 -0.062 0.000 0.756 132 E HN 0.178 nan 8.360 nan 0.000 0.459 133 R N 0.861 121.187 120.500 -0.290 0.000 2.096 133 R HA -0.124 4.223 4.340 0.012 0.000 0.235 133 R C 2.014 178.173 176.300 -0.235 0.000 1.127 133 R CA 1.351 57.174 56.100 -0.463 0.000 0.968 133 R CB -0.684 28.946 30.300 -1.116 0.000 0.861 133 R HN 0.378 nan 8.270 nan 0.000 0.440 134 W N 0.292 121.370 121.300 -0.370 0.000 2.380 134 W HA -0.184 4.485 4.660 0.014 0.000 0.317 134 W C 1.278 177.650 176.519 -0.245 0.000 1.196 134 W CA 1.576 58.750 57.345 -0.284 0.000 1.307 134 W CB -0.472 28.824 29.460 -0.274 0.000 1.157 134 W HN 0.237 nan 8.180 nan 0.000 0.483 135 H N 0.216 119.249 119.070 -0.061 0.000 2.457 135 H HA -0.062 4.502 4.556 0.012 0.000 0.294 135 H C 1.498 176.731 175.328 -0.158 0.000 1.064 135 H CA 1.245 57.217 56.048 -0.128 0.000 1.330 135 H CB -0.400 29.364 29.762 0.002 0.000 1.395 135 H HN 0.224 nan 8.280 nan 0.000 0.541 136 N N -0.811 117.875 118.700 -0.023 0.000 2.299 136 N HA -0.040 4.707 4.740 0.012 0.000 0.187 136 N C 1.220 176.733 175.510 0.006 0.000 1.099 136 N CA 0.479 53.524 53.050 -0.009 0.000 0.867 136 N CB 0.597 39.087 38.487 0.004 0.000 0.974 136 N HN 0.502 nan 8.380 nan 0.000 0.477 137 H N -1.064 117.884 119.070 -0.203 0.000 2.192 137 H HA 0.317 4.879 4.556 0.009 0.000 0.176 137 H C 1.403 176.577 175.328 -0.258 0.000 0.901 137 H CA 0.040 55.971 56.048 -0.195 0.000 0.923 137 H CB -0.119 29.535 29.762 -0.180 0.000 1.057 137 H HN -0.142 nan 8.280 nan 0.000 0.394 138 L N 0.645 121.620 121.223 -0.413 0.000 2.179 138 L HA 0.041 4.388 4.340 0.012 0.000 0.208 138 L C 0.675 177.062 176.870 -0.805 0.000 1.096 138 L CA 0.381 54.925 54.840 -0.494 0.000 0.779 138 L CB -0.415 41.552 42.059 -0.153 0.000 0.922 138 L HN 0.249 nan 8.230 nan 0.000 0.443 139 N N 1.903 119.828 118.700 -1.292 0.000 2.374 139 N HA -0.053 4.694 4.740 0.012 0.000 0.269 139 N C -1.427 173.708 175.510 -0.625 0.000 1.310 139 N CA -0.811 51.385 53.050 -1.424 0.000 0.877 139 N CB 0.845 38.593 38.487 -1.232 0.000 1.096 139 N HN 0.049 nan 8.380 nan 0.000 0.484 140 P HA -0.032 nan 4.420 nan 0.000 0.240 140 P C -0.181 177.039 177.300 -0.132 0.000 1.190 140 P CA 0.263 63.237 63.100 -0.210 0.000 0.781 140 P CB 0.040 31.668 31.700 -0.120 0.000 0.931 141 E N 0.710 120.844 120.200 -0.109 0.000 2.418 141 E HA 0.203 4.560 4.350 0.012 0.000 0.261 141 E C -0.849 175.711 176.600 -0.067 0.000 1.070 141 E CA -0.472 55.899 56.400 -0.050 0.000 0.931 141 E CB 0.575 30.277 29.700 0.004 0.000 0.954 141 E HN -0.184 nan 8.360 nan 0.000 0.439 142 V N 3.720 123.606 119.914 -0.047 0.000 2.349 142 V HA 0.153 4.280 4.120 0.012 0.000 0.284 142 V C 0.645 176.708 176.094 -0.052 0.000 1.014 142 V CA -0.580 61.686 62.300 -0.056 0.000 0.826 142 V CB 0.985 32.784 31.823 -0.039 0.000 1.009 142 V HN 0.879 nan 8.190 nan 0.000 0.431 143 K N 3.329 123.687 120.400 -0.071 0.000 2.335 143 K HA 0.290 4.617 4.320 0.012 0.000 0.195 143 K C 0.696 177.243 176.600 -0.088 0.000 1.058 143 K CA 0.352 56.601 56.287 -0.063 0.000 0.988 143 K CB 0.515 32.983 32.500 -0.052 0.000 0.880 143 K HN 0.498 nan 8.250 nan 0.000 0.513 144 K N 0.422 120.739 120.400 -0.139 0.000 2.541 144 K HA 0.106 4.433 4.320 0.012 0.000 0.250 144 K C -0.010 176.472 176.600 -0.196 0.000 0.950 144 K CA -0.185 55.999 56.287 -0.172 0.000 0.805 144 K CB 1.597 33.953 32.500 -0.241 0.000 1.166 144 K HN 0.044 nan 8.250 nan 0.000 0.430 145 T N -1.460 113.031 114.554 -0.106 0.000 3.065 145 T HA 0.034 4.391 4.350 0.012 0.000 0.252 145 T C 0.763 175.480 174.700 0.028 0.000 1.099 145 T CA 0.128 62.211 62.100 -0.029 0.000 1.063 145 T CB -0.033 68.844 68.868 0.017 0.000 0.948 145 T HN 0.396 nan 8.240 nan 0.000 0.506 146 S N -0.195 115.480 115.700 -0.041 0.000 2.651 146 S HA 0.694 5.171 4.470 0.012 0.000 0.291 146 S C -1.388 173.172 174.600 -0.067 0.000 1.141 146 S CA -1.068 57.169 58.200 0.062 0.000 1.027 146 S CB 0.809 64.033 63.200 0.040 0.000 1.043 146 S HN 0.473 nan 8.310 nan 0.000 0.530 147 W N 0.756 122.005 121.300 -0.086 0.000 2.736 147 W HA 0.550 5.216 4.660 0.009 0.000 0.335 147 W C 0.415 176.914 176.519 -0.033 0.000 1.059 147 W CA -0.609 56.665 57.345 -0.118 0.000 1.226 147 W CB 1.562 30.843 29.460 -0.300 0.000 1.416 147 W HN 0.912 nan 8.180 nan 0.000 0.505 148 T N -2.168 112.493 114.554 0.178 0.000 2.874 148 T HA 0.276 4.633 4.350 0.012 0.000 0.281 148 T C 0.719 175.515 174.700 0.161 0.000 0.994 148 T CA -0.441 61.735 62.100 0.127 0.000 1.015 148 T CB 1.485 70.393 68.868 0.068 0.000 1.028 148 T HN 0.581 nan 8.240 nan 0.000 0.523 149 E N 0.260 120.527 120.200 0.112 0.000 2.150 149 E HA -0.131 4.227 4.350 0.012 0.000 0.193 149 E C 1.895 178.559 176.600 0.108 0.000 0.985 149 E CA 1.031 57.491 56.400 0.101 0.000 0.814 149 E CB 0.005 29.741 29.700 0.059 0.000 0.752 149 E HN 0.718 nan 8.360 nan 0.000 0.466 150 E N 0.904 121.162 120.200 0.097 0.000 2.110 150 E HA -0.170 4.187 4.350 0.012 0.000 0.193 150 E C 1.734 178.414 176.600 0.133 0.000 0.988 150 E CA 0.986 57.442 56.400 0.094 0.000 0.804 150 E CB -0.002 29.739 29.700 0.068 0.000 0.745 150 E HN 0.283 nan 8.360 nan 0.000 0.458 151 E N 0.402 120.702 120.200 0.166 0.000 2.047 151 E HA -0.172 4.185 4.350 0.012 0.000 0.191 151 E C 1.524 178.301 176.600 0.295 0.000 0.987 151 E CA 1.132 57.673 56.400 0.236 0.000 0.799 151 E CB -0.051 29.829 29.700 0.300 0.000 0.752 151 E HN 0.222 nan 8.360 nan 0.000 0.449 152 D N 0.336 120.912 120.400 0.294 0.000 2.123 152 D HA -0.170 4.477 4.640 0.012 0.000 0.196 152 D C 1.900 178.355 176.300 0.258 0.000 0.992 152 D CA 0.929 55.099 54.000 0.284 0.000 0.833 152 D CB -0.187 40.741 40.800 0.212 0.000 0.954 152 D HN 0.041 nan 8.370 nan 0.000 0.455 153 R N 0.239 120.855 120.500 0.194 0.000 2.092 153 R HA -0.035 4.313 4.340 0.012 0.000 0.231 153 R C 2.400 178.844 176.300 0.241 0.000 1.119 153 R CA 0.709 56.920 56.100 0.185 0.000 0.970 153 R CB -0.200 30.167 30.300 0.113 0.000 0.864 153 R HN 0.163 nan 8.270 nan 0.000 0.440 154 I N 0.431 121.126 120.570 0.209 0.000 2.226 154 I HA -0.293 3.884 4.170 0.012 0.000 0.245 154 I C 2.132 178.382 176.117 0.222 0.000 1.100 154 I CA 1.280 62.693 61.300 0.189 0.000 1.374 154 I CB -0.160 37.935 38.000 0.159 0.000 1.057 154 I HN 0.216 nan 8.210 nan 0.000 0.413 155 I N -0.311 120.428 120.570 0.281 0.000 2.179 155 I HA -0.349 3.829 4.170 0.012 0.000 0.242 155 I C 2.632 178.950 176.117 0.336 0.000 1.088 155 I CA 1.636 63.122 61.300 0.310 0.000 1.357 155 I CB -0.545 37.696 38.000 0.402 0.000 1.051 155 I HN 0.212 nan 8.210 nan 0.000 0.409 156 Y N 1.792 122.263 120.300 0.286 0.000 2.128 156 Y HA -0.321 4.236 4.550 0.012 0.000 0.284 156 Y C 2.660 178.688 175.900 0.214 0.000 1.154 156 Y CA 1.819 60.102 58.100 0.305 0.000 1.149 156 Y CB -0.299 38.294 38.460 0.223 0.000 0.976 156 Y HN 0.168 nan 8.280 nan 0.000 0.505 157 Q N -0.381 119.586 119.800 0.278 0.000 2.119 157 Q HA -0.138 4.209 4.340 0.012 0.000 0.201 157 Q C 2.478 178.490 176.000 0.021 0.000 0.972 157 Q CA 1.206 57.086 55.803 0.130 0.000 0.847 157 Q CB -0.296 28.549 28.738 0.178 0.000 0.903 157 Q HN 0.626 nan 8.270 nan 0.000 0.433 158 A N 0.504 123.351 122.820 0.045 0.000 1.968 158 A HA -0.200 4.127 4.320 0.012 0.000 0.217 158 A C 1.892 179.409 177.584 -0.113 0.000 1.169 158 A CA 1.227 53.253 52.037 -0.019 0.000 0.638 158 A CB -0.628 18.382 19.000 0.017 0.000 0.812 158 A HN 0.408 nan 8.150 nan 0.000 0.446 159 H N 0.250 119.189 119.070 -0.218 0.000 2.389 159 H HA 0.006 4.568 4.556 0.011 0.000 0.299 159 H C 1.704 176.852 175.328 -0.301 0.000 1.081 159 H CA 1.722 57.547 56.048 -0.371 0.000 1.345 159 H CB 0.011 29.444 29.762 -0.548 0.000 1.393 159 H HN 0.472 nan 8.280 nan 0.000 0.520 160 K N 0.287 120.583 120.400 -0.172 0.000 2.148 160 K HA -0.121 4.207 4.320 0.012 0.000 0.204 160 K C 2.483 178.981 176.600 -0.170 0.000 1.050 160 K CA 0.889 57.071 56.287 -0.175 0.000 0.942 160 K CB 0.125 32.505 32.500 -0.199 0.000 0.724 160 K HN 0.197 nan 8.250 nan 0.000 0.446 161 R N 0.791 121.196 120.500 -0.158 0.000 2.075 161 R HA -0.028 4.320 4.340 0.012 0.000 0.226 161 R C 1.704 177.897 176.300 -0.178 0.000 1.114 161 R CA 1.119 57.139 56.100 -0.133 0.000 0.972 161 R CB 0.152 30.397 30.300 -0.091 0.000 0.869 161 R HN 0.120 nan 8.270 nan 0.000 0.437 162 L N -0.986 120.085 121.223 -0.254 0.000 2.672 162 L HA 0.380 4.727 4.340 0.012 0.000 0.236 162 L C 0.940 177.556 176.870 -0.424 0.000 1.092 162 L CA 0.157 54.822 54.840 -0.291 0.000 0.887 162 L CB 0.861 42.761 42.059 -0.265 0.000 1.168 162 L HN 0.497 nan 8.230 nan 0.000 0.502 163 G N 0.911 109.321 108.800 -0.650 0.000 2.615 163 G HA2 -0.252 3.716 3.960 0.012 0.000 0.218 163 G HA3 -0.252 3.716 3.960 0.012 0.000 0.218 163 G C -0.274 173.982 174.900 -1.073 0.000 1.339 163 G CA -0.367 44.208 45.100 -0.874 0.000 0.884 163 G HN 0.184 nan 8.290 nan 0.000 0.559 164 N N 1.654 119.802 118.700 -0.921 0.000 3.105 164 N HA 0.069 4.817 4.740 0.012 0.000 0.309 164 N C 0.473 175.194 175.510 -1.315 0.000 1.291 164 N CA 0.422 52.718 53.050 -1.258 0.000 1.153 164 N CB -0.221 37.825 38.487 -0.734 0.000 1.447 164 N HN 0.406 nan 8.380 nan 0.000 0.555 165 R N 0.010 119.926 120.500 -0.973 0.000 3.070 165 R HA 0.124 4.472 4.340 0.012 0.000 0.252 165 R C 0.461 176.493 176.300 -0.446 0.000 1.370 165 R CA -0.380 55.364 56.100 -0.594 0.000 1.482 165 R CB -0.066 30.022 30.300 -0.353 0.000 1.220 165 R HN 0.419 nan 8.270 nan 0.000 0.622 166 W N 1.114 122.367 121.300 -0.077 0.000 2.321 166 W HA -0.262 4.406 4.660 0.014 0.000 0.306 166 W C 2.239 178.749 176.519 -0.014 0.000 1.217 166 W CA 0.940 58.261 57.345 -0.039 0.000 1.257 166 W CB -0.132 29.320 29.460 -0.013 0.000 1.145 166 W HN 0.527 nan 8.180 nan 0.000 0.509 167 A N 0.364 123.280 122.820 0.159 0.000 1.933 167 A HA -0.242 4.085 4.320 0.012 0.000 0.218 167 A C 1.849 179.461 177.584 0.046 0.000 1.175 167 A CA 2.064 54.153 52.037 0.086 0.000 0.628 167 A CB -0.674 18.343 19.000 0.028 0.000 0.814 167 A HN 0.298 nan 8.150 nan 0.000 0.444 168 E N 0.196 120.398 120.200 0.003 0.000 2.112 168 E HA -0.030 4.328 4.350 0.012 0.000 0.190 168 E C 1.686 178.293 176.600 0.012 0.000 0.979 168 E CA 0.998 57.390 56.400 -0.013 0.000 0.814 168 E CB -0.351 29.313 29.700 -0.061 0.000 0.762 168 E HN 0.623 nan 8.360 nan 0.000 0.460 169 I N 0.481 121.068 120.570 0.028 0.000 2.315 169 I HA -0.217 3.960 4.170 0.012 0.000 0.248 169 I C 2.275 178.464 176.117 0.120 0.000 1.117 169 I CA 0.926 62.272 61.300 0.077 0.000 1.404 169 I CB -0.400 37.678 38.000 0.130 0.000 1.071 169 I HN 0.161 nan 8.210 nan 0.000 0.419 170 A N 0.981 123.883 122.820 0.136 0.000 2.024 170 A HA -0.217 4.110 4.320 0.012 0.000 0.220 170 A C 2.224 179.854 177.584 0.076 0.000 1.164 170 A CA 1.497 53.608 52.037 0.123 0.000 0.643 170 A CB -0.451 18.620 19.000 0.120 0.000 0.806 170 A HN 0.371 nan 8.150 nan 0.000 0.451 171 K N -0.425 120.009 120.400 0.056 0.000 2.362 171 K HA 0.053 4.381 4.320 0.012 0.000 0.200 171 K C 1.208 177.829 176.600 0.036 0.000 1.046 171 K CA 0.874 57.182 56.287 0.035 0.000 0.952 171 K CB -0.212 32.303 32.500 0.024 0.000 0.753 171 K HN 0.514 nan 8.250 nan 0.000 0.466 172 L N 0.554 121.808 121.223 0.052 0.000 2.567 172 L HA 0.081 4.428 4.340 0.012 0.000 0.225 172 L C 0.158 177.066 176.870 0.062 0.000 1.119 172 L CA -0.031 54.842 54.840 0.054 0.000 0.871 172 L CB 0.161 42.259 42.059 0.065 0.000 1.036 172 L HN 0.059 nan 8.230 nan 0.000 0.459 173 L N 0.811 122.075 121.223 0.068 0.000 2.301 173 L HA 0.309 4.656 4.340 0.012 0.000 0.278 173 L C -1.427 175.450 176.870 0.011 0.000 1.022 173 L CA -1.393 53.482 54.840 0.058 0.000 0.854 173 L CB 0.932 43.056 42.059 0.109 0.000 1.226 173 L HN -0.211 nan 8.230 nan 0.000 0.429 174 P HA -0.155 nan 4.420 nan 0.000 0.218 174 P C 1.184 178.443 177.300 -0.069 0.000 1.154 174 P CA 1.252 64.325 63.100 -0.044 0.000 0.872 174 P CB 0.470 32.144 31.700 -0.045 0.000 0.790 175 G N -2.033 106.713 108.800 -0.090 0.000 3.605 175 G HA2 0.082 4.049 3.960 0.012 0.000 0.277 175 G HA3 0.082 4.049 3.960 0.012 0.000 0.277 175 G C 0.237 175.049 174.900 -0.147 0.000 1.093 175 G CA -0.184 44.844 45.100 -0.120 0.000 0.821 175 G HN 0.068 nan 8.290 nan 0.000 0.532 176 R N 0.501 120.943 120.500 -0.098 0.000 2.750 176 R HA 0.509 4.857 4.340 0.012 0.000 0.281 176 R C -0.108 176.190 176.300 -0.003 0.000 0.972 176 R CA -0.474 55.582 56.100 -0.073 0.000 0.912 176 R CB 0.919 31.207 30.300 -0.020 0.000 1.187 176 R HN 0.198 nan 8.270 nan 0.000 0.464 177 T N -2.580 111.970 114.554 -0.006 0.000 2.912 177 T HA 0.126 4.484 4.350 0.012 0.000 0.280 177 T C 0.967 175.711 174.700 0.072 0.000 0.989 177 T CA -0.590 61.508 62.100 -0.003 0.000 0.995 177 T CB 0.925 69.739 68.868 -0.090 0.000 1.077 177 T HN 0.533 nan 8.240 nan 0.000 0.531 178 D N 1.000 121.465 120.400 0.108 0.000 2.144 178 D HA -0.161 4.486 4.640 0.012 0.000 0.199 178 D C 1.505 177.854 176.300 0.082 0.000 0.984 178 D CA 1.270 55.369 54.000 0.165 0.000 0.834 178 D CB -0.830 40.107 40.800 0.228 0.000 0.955 178 D HN 0.552 nan 8.370 nan 0.000 0.465 179 N N 0.462 119.184 118.700 0.037 0.000 2.188 179 N HA 0.009 4.757 4.740 0.012 0.000 0.184 179 N C 1.822 177.308 175.510 -0.039 0.000 1.018 179 N CA 1.781 54.808 53.050 -0.039 0.000 0.858 179 N CB -0.310 38.146 38.487 -0.053 0.000 0.989 179 N HN 0.323 nan 8.380 nan 0.000 0.426 180 A N 0.669 123.512 122.820 0.038 0.000 1.877 180 A HA -0.116 4.212 4.320 0.012 0.000 0.216 180 A C 2.134 179.859 177.584 0.234 0.000 1.186 180 A CA 1.086 53.220 52.037 0.163 0.000 0.620 180 A CB -0.708 18.406 19.000 0.190 0.000 0.822 180 A HN 0.250 nan 8.150 nan 0.000 0.443 181 I N -0.651 120.038 120.570 0.198 0.000 2.179 181 I HA -0.260 3.918 4.170 0.012 0.000 0.242 181 I C 2.554 178.517 176.117 -0.257 0.000 1.088 181 I CA 1.856 63.234 61.300 0.129 0.000 1.357 181 I CB -0.337 37.805 38.000 0.236 0.000 1.051 181 I HN 0.392 nan 8.210 nan 0.000 0.409 182 K N 1.156 121.198 120.400 -0.595 0.000 2.063 182 K HA -0.220 4.108 4.320 0.012 0.000 0.208 182 K C 1.909 178.181 176.600 -0.547 0.000 1.048 182 K CA 1.798 57.362 56.287 -1.205 0.000 0.928 182 K CB -0.029 31.770 32.500 -1.168 0.000 0.713 182 K HN 0.289 nan 8.250 nan 0.000 0.442 183 N N 0.026 118.562 118.700 -0.273 0.000 2.216 183 N HA -0.164 4.583 4.740 0.012 0.000 0.183 183 N C 1.756 177.191 175.510 -0.124 0.000 1.017 183 N CA 1.192 54.157 53.050 -0.141 0.000 0.861 183 N CB -0.503 37.950 38.487 -0.057 0.000 0.986 183 N HN 0.388 nan 8.380 nan 0.000 0.428 184 H N 0.218 119.121 119.070 -0.279 0.000 2.353 184 H HA -0.112 4.450 4.556 0.010 0.000 0.300 184 H C 1.984 177.109 175.328 -0.339 0.000 1.090 184 H CA 1.629 57.389 56.048 -0.481 0.000 1.327 184 H CB -0.339 28.741 29.762 -1.137 0.000 1.383 184 H HN 0.354 nan 8.280 nan 0.000 0.508 185 W N 1.427 122.435 121.300 -0.486 0.000 2.378 185 W HA -0.162 4.502 4.660 0.008 0.000 0.313 185 W C 1.252 177.591 176.519 -0.300 0.000 1.197 185 W CA 1.382 58.492 57.345 -0.392 0.000 1.304 185 W CB -0.454 28.861 29.460 -0.242 0.000 1.148 185 W HN 0.245 nan 8.180 nan 0.000 0.494 186 N N 0.456 119.124 118.700 -0.053 0.000 2.364 186 N HA -0.148 4.599 4.740 0.012 0.000 0.183 186 N C 1.758 177.157 175.510 -0.184 0.000 1.022 186 N CA 1.990 54.989 53.050 -0.084 0.000 0.883 186 N CB -0.369 38.119 38.487 0.002 0.000 0.965 186 N HN 0.244 nan 8.380 nan 0.000 0.438 187 S N -2.259 113.307 115.700 -0.223 0.000 2.512 187 S HA 0.194 4.671 4.470 0.012 0.000 0.216 187 S C 1.351 175.794 174.600 -0.262 0.000 1.006 187 S CA 0.112 58.193 58.200 -0.198 0.000 0.915 187 S CB 0.682 63.802 63.200 -0.132 0.000 0.824 187 S HN 0.054 nan 8.310 nan 0.000 0.497 188 T N 0.746 115.052 114.554 -0.414 0.000 3.051 188 T HA 0.404 4.761 4.350 0.012 0.000 0.254 188 T C 1.279 175.672 174.700 -0.512 0.000 0.916 188 T CA -0.042 61.795 62.100 -0.439 0.000 0.894 188 T CB 0.051 68.616 68.868 -0.505 0.000 1.251 188 T HN 0.210 nan 8.240 nan 0.000 0.517 189 M N 0.311 119.494 119.600 -0.695 0.000 2.567 189 M HA 0.334 4.821 4.480 0.012 0.000 0.261 189 M C 2.233 177.928 176.300 -1.007 0.000 1.180 189 M CA 0.293 55.130 55.300 -0.770 0.000 1.143 189 M CB 0.144 32.282 32.600 -0.771 0.000 1.319 189 M HN -0.021 nan 8.290 nan 0.000 0.490 190 R N 1.611 121.423 120.500 -1.147 0.000 2.094 190 R HA -0.097 4.251 4.340 0.012 0.000 0.239 190 R C 0.840 176.856 176.300 -0.472 0.000 1.137 190 R CA 2.166 57.713 56.100 -0.922 0.000 0.943 190 R CB 0.223 30.184 30.300 -0.564 0.000 0.850 190 R HN 0.339 nan 8.270 nan 0.000 0.433 191 R N 0.000 120.286 120.500 -0.357 0.000 2.786 191 R HA 0.000 4.347 4.340 0.012 0.000 0.208 191 R CA 0.000 nan 56.100 nan 0.000 0.921 191 R CB 0.000 nan 30.300 nan 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535