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 3l2c_1_A DATA FIRST_RESID 93 DATA SEQUENCE RRNAWGNQSY AELISQAIES APEKRLTLAQ IYEWMVRTVP YFKDKGDSNS DATA SEQUENCE SAGWKNSIRH NLSLHSKFIK VHNEATGKSS WWMLN 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 93 R HA 0.000 nan 4.340 nan 0.000 0.208 93 R C 0.000 176.167 176.300 -0.222 0.000 0.893 93 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 93 R CB 0.000 30.167 30.300 -0.222 0.000 0.687 94 R N 1.056 121.410 120.500 -0.244 0.000 2.115 94 R HA 0.068 4.415 4.340 0.012 0.000 0.226 94 R C 0.050 176.119 176.300 -0.385 0.000 1.100 94 R CA 1.206 57.159 56.100 -0.246 0.000 0.980 94 R CB 0.291 30.477 30.300 -0.189 0.000 0.875 94 R HN 0.416 nan 8.270 nan 0.000 0.445 95 N N -1.950 116.372 118.700 -0.631 0.000 2.405 95 N HA 0.193 4.940 4.740 0.012 0.000 0.285 95 N C -0.248 174.667 175.510 -0.992 0.000 1.262 95 N CA 0.114 52.536 53.050 -1.047 0.000 0.773 95 N CB 1.648 38.863 38.487 -2.119 0.000 1.490 95 N HN 0.004 nan 8.380 nan 0.000 0.486 96 A N 0.107 122.334 122.820 -0.988 0.000 2.070 96 A HA -0.135 4.192 4.320 0.012 0.000 0.220 96 A C 1.288 178.394 177.584 -0.797 0.000 1.159 96 A CA 1.345 52.900 52.037 -0.803 0.000 0.656 96 A CB -0.745 17.716 19.000 -0.899 0.000 0.800 96 A HN 0.837 nan 8.150 nan 0.000 0.453 97 W N -2.326 118.549 121.300 -0.709 0.000 3.278 97 W HA 0.504 5.169 4.660 0.009 0.000 0.308 97 W C 0.570 176.985 176.519 -0.174 0.000 1.253 97 W CA 0.008 57.103 57.345 -0.415 0.000 1.759 97 W CB -0.368 28.905 29.460 -0.311 0.000 1.093 97 W HN 0.566 nan 8.180 nan 0.000 0.648 98 G N 0.782 109.305 108.800 -0.463 0.000 2.302 98 G HA2 -0.187 3.780 3.960 0.012 0.000 0.276 98 G HA3 -0.187 3.780 3.960 0.012 0.000 0.276 98 G C -0.274 174.416 174.900 -0.351 0.000 1.316 98 G CA -0.336 44.624 45.100 -0.234 0.000 0.988 98 G HN 0.112 nan 8.290 nan 0.000 0.479 99 N N 0.155 118.770 118.700 -0.142 0.000 2.336 99 N HA 0.170 4.917 4.740 0.012 0.000 0.189 99 N C 0.251 175.754 175.510 -0.011 0.000 1.113 99 N CA -0.034 52.945 53.050 -0.118 0.000 0.858 99 N CB 0.279 38.730 38.487 -0.059 0.000 0.970 99 N HN 0.425 nan 8.380 nan 0.000 0.471 100 Q N 0.848 120.719 119.800 0.120 0.000 2.373 100 Q HA 0.176 4.523 4.340 0.012 0.000 0.255 100 Q C 0.231 176.414 176.000 0.304 0.000 0.980 100 Q CA -0.215 55.723 55.803 0.225 0.000 0.882 100 Q CB 0.837 29.758 28.738 0.306 0.000 1.249 100 Q HN 0.170 nan 8.270 nan 0.000 0.438 101 S N 0.572 116.401 115.700 0.214 0.000 2.669 101 S HA 0.242 4.719 4.470 0.012 0.000 0.270 101 S C 0.296 175.034 174.600 0.230 0.000 1.225 101 S CA -0.550 57.786 58.200 0.227 0.000 0.991 101 S CB 0.285 63.591 63.200 0.178 0.000 0.987 101 S HN 0.612 nan 8.310 nan 0.000 0.552 102 Y N 0.656 121.126 120.300 0.284 0.000 2.181 102 Y HA -0.104 4.452 4.550 0.010 0.000 0.288 102 Y C 2.862 178.820 175.900 0.096 0.000 1.146 102 Y CA 1.572 59.754 58.100 0.136 0.000 1.164 102 Y CB -0.777 37.758 38.460 0.125 0.000 0.982 102 Y HN 0.849 nan 8.280 nan 0.000 0.515 103 A N 0.231 123.236 122.820 0.307 0.000 1.902 103 A HA -0.236 4.091 4.320 0.012 0.000 0.217 103 A C 1.993 179.727 177.584 0.249 0.000 1.181 103 A CA 1.967 54.190 52.037 0.311 0.000 0.623 103 A CB -0.595 18.472 19.000 0.111 0.000 0.818 103 A HN 0.534 nan 8.150 nan 0.000 0.443 104 E N -0.194 120.102 120.200 0.160 0.000 2.072 104 E HA -0.122 4.235 4.350 0.012 0.000 0.191 104 E C 1.960 178.615 176.600 0.092 0.000 0.985 104 E CA 1.072 57.542 56.400 0.117 0.000 0.801 104 E CB -0.275 29.492 29.700 0.113 0.000 0.750 104 E HN 0.627 nan 8.360 nan 0.000 0.452 105 L N 0.643 121.930 121.223 0.107 0.000 2.046 105 L HA -0.193 4.155 4.340 0.012 0.000 0.208 105 L C 2.456 179.242 176.870 -0.140 0.000 1.077 105 L CA 0.998 55.882 54.840 0.072 0.000 0.747 105 L CB -0.396 41.731 42.059 0.113 0.000 0.896 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 I N -0.785 119.725 120.570 -0.100 0.000 2.226 106 I HA -0.272 3.905 4.170 0.012 0.000 0.245 106 I C 2.648 178.656 176.117 -0.182 0.000 1.100 106 I CA 1.124 62.274 61.300 -0.250 0.000 1.374 106 I CB -0.289 37.426 38.000 -0.474 0.000 1.057 106 I HN 0.166 nan 8.210 nan 0.000 0.413 107 S N 0.304 116.028 115.700 0.040 0.000 2.359 107 S HA -0.263 4.214 4.470 0.012 0.000 0.224 107 S C 1.956 176.485 174.600 -0.119 0.000 1.035 107 S CA 1.434 59.678 58.200 0.074 0.000 1.018 107 S CB -0.367 62.900 63.200 0.111 0.000 0.876 107 S HN 0.485 nan 8.310 nan 0.000 0.448 108 Q N 0.714 120.383 119.800 -0.218 0.000 2.124 108 Q HA -0.054 4.293 4.340 0.012 0.000 0.202 108 Q C 2.533 178.093 176.000 -0.733 0.000 0.977 108 Q CA 1.332 56.944 55.803 -0.319 0.000 0.850 108 Q CB -0.388 28.251 28.738 -0.166 0.000 0.901 108 Q HN 0.602 nan 8.270 nan 0.000 0.429 109 A N 1.196 123.259 122.820 -1.262 0.000 1.858 109 A HA -0.187 4.140 4.320 0.012 0.000 0.216 109 A C 2.074 179.276 177.584 -0.637 0.000 1.190 109 A CA 1.240 52.317 52.037 -1.600 0.000 0.617 109 A CB -0.718 17.610 19.000 -1.122 0.000 0.827 109 A HN 0.290 nan 8.150 nan 0.000 0.443 110 I N -0.306 120.056 120.570 -0.347 0.000 2.163 110 I HA -0.299 3.878 4.170 0.012 0.000 0.243 110 I C 2.458 178.516 176.117 -0.098 0.000 1.085 110 I CA 1.876 63.101 61.300 -0.124 0.000 1.347 110 I CB -0.594 37.406 38.000 -0.000 0.000 1.044 110 I HN 0.441 nan 8.210 nan 0.000 0.408 111 E N 0.539 120.672 120.200 -0.110 0.000 2.209 111 E HA -0.206 4.151 4.350 0.012 0.000 0.196 111 E C 2.174 178.747 176.600 -0.044 0.000 0.993 111 E CA 1.585 57.950 56.400 -0.059 0.000 0.819 111 E CB -0.131 29.542 29.700 -0.046 0.000 0.745 111 E HN 0.565 nan 8.360 nan 0.000 0.477 112 S N 0.509 116.163 115.700 -0.078 0.000 2.489 112 S HA 0.110 4.587 4.470 0.012 0.000 0.228 112 S C 1.031 175.654 174.600 0.038 0.000 0.995 112 S CA 0.098 58.310 58.200 0.020 0.000 0.934 112 S CB 0.095 63.370 63.200 0.125 0.000 0.771 112 S HN 0.200 nan 8.310 nan 0.000 0.522 113 A N 2.764 125.586 122.820 0.003 0.000 2.440 113 A HA 0.541 4.868 4.320 0.012 0.000 0.251 113 A C -1.051 176.537 177.584 0.006 0.000 1.089 113 A CA -1.432 50.619 52.037 0.023 0.000 0.779 113 A CB 0.081 19.094 19.000 0.021 0.000 1.022 113 A HN 0.257 nan 8.150 nan 0.000 0.492 114 P HA -0.156 nan 4.420 nan 0.000 0.216 114 P C 0.629 177.908 177.300 -0.036 0.000 1.153 114 P CA 1.458 64.554 63.100 -0.007 0.000 0.858 114 P CB 0.212 31.910 31.700 -0.003 0.000 0.789 115 E N -0.624 119.536 120.200 -0.066 0.000 2.437 115 E HA 0.036 4.393 4.350 0.012 0.000 0.189 115 E C -0.110 176.425 176.600 -0.108 0.000 1.054 115 E CA -0.141 56.191 56.400 -0.112 0.000 0.874 115 E CB -0.096 29.492 29.700 -0.187 0.000 1.011 115 E HN 0.003 nan 8.360 nan 0.000 0.474 116 K N 0.645 121.009 120.400 -0.060 0.000 3.035 116 K HA -0.223 4.104 4.320 0.012 0.000 0.262 116 K C -0.285 176.302 176.600 -0.022 0.000 1.024 116 K CA 1.015 57.281 56.287 -0.035 0.000 0.748 116 K CB -2.002 30.481 32.500 -0.030 0.000 1.247 116 K HN 0.495 nan 8.250 nan 0.000 0.482 117 R N -1.214 119.270 120.500 -0.028 0.000 2.643 117 R HA 0.762 5.109 4.340 0.012 0.000 0.269 117 R C -0.987 175.437 176.300 0.207 0.000 1.037 117 R CA -1.159 54.974 56.100 0.056 0.000 0.894 117 R CB 1.625 31.855 30.300 -0.117 0.000 1.238 117 R HN 0.006 nan 8.270 nan 0.000 0.459 118 L N 1.207 122.664 121.223 0.391 0.000 2.465 118 L HA 0.486 4.833 4.340 0.012 0.000 0.257 118 L C -0.001 177.089 176.870 0.366 0.000 0.988 118 L CA -1.079 54.005 54.840 0.407 0.000 0.827 118 L CB 2.909 45.072 42.059 0.172 0.000 1.397 118 L HN 0.993 nan 8.230 nan 0.000 0.410 119 T N -1.669 112.962 114.554 0.128 0.000 2.816 119 T HA 0.243 4.600 4.350 0.012 0.000 0.282 119 T C 0.878 175.566 174.700 -0.020 0.000 0.993 119 T CA -0.593 61.469 62.100 -0.063 0.000 0.994 119 T CB 1.237 69.921 68.868 -0.307 0.000 1.025 119 T HN 0.477 nan 8.240 nan 0.000 0.529 120 L N 1.527 122.717 121.223 -0.056 0.000 2.012 120 L HA 0.035 4.382 4.340 0.012 0.000 0.210 120 L C 2.789 179.290 176.870 -0.615 0.000 1.073 120 L CA 2.524 57.142 54.840 -0.370 0.000 0.748 120 L CB -1.592 40.268 42.059 -0.331 0.000 0.891 120 L HN 0.932 nan 8.230 nan 0.000 0.431 121 A N -1.296 121.311 122.820 -0.356 0.000 1.940 121 A HA -0.275 4.052 4.320 0.012 0.000 0.219 121 A C 2.189 179.739 177.584 -0.058 0.000 1.176 121 A CA 1.924 53.855 52.037 -0.176 0.000 0.631 121 A CB -0.593 18.385 19.000 -0.037 0.000 0.814 121 A HN 0.702 nan 8.150 nan 0.000 0.446 122 Q N -0.733 119.037 119.800 -0.050 0.000 2.167 122 Q HA -0.036 4.311 4.340 0.012 0.000 0.202 122 Q C 1.964 178.016 176.000 0.087 0.000 0.970 122 Q CA 1.242 57.077 55.803 0.054 0.000 0.855 122 Q CB -0.245 28.545 28.738 0.087 0.000 0.911 122 Q HN 0.755 nan 8.270 nan 0.000 0.438 123 I N -0.301 120.248 120.570 -0.036 0.000 2.202 123 I HA -0.273 3.904 4.170 0.012 0.000 0.242 123 I C 1.704 177.919 176.117 0.163 0.000 1.091 123 I CA 1.050 62.340 61.300 -0.015 0.000 1.368 123 I CB -0.242 37.628 38.000 -0.216 0.000 1.058 123 I HN 0.189 nan 8.210 nan 0.000 0.410 124 Y N 1.342 121.701 120.300 0.098 0.000 2.165 124 Y HA -0.235 4.322 4.550 0.011 0.000 0.286 124 Y C 2.519 178.545 175.900 0.209 0.000 1.155 124 Y CA 0.949 59.163 58.100 0.189 0.000 1.164 124 Y CB -1.125 37.397 38.460 0.104 0.000 0.978 124 Y HN 0.236 nan 8.280 nan 0.000 0.513 125 E N -1.314 119.077 120.200 0.317 0.000 2.085 125 E HA -0.281 4.076 4.350 0.012 0.000 0.194 125 E C 1.974 178.693 176.600 0.199 0.000 0.994 125 E CA 1.431 57.963 56.400 0.220 0.000 0.801 125 E CB -0.631 29.170 29.700 0.168 0.000 0.743 125 E HN 0.619 nan 8.360 nan 0.000 0.453 126 W N 1.158 122.497 121.300 0.066 0.000 2.358 126 W HA -0.215 4.452 4.660 0.011 0.000 0.303 126 W C 1.996 178.526 176.519 0.017 0.000 1.208 126 W CA 1.413 58.781 57.345 0.038 0.000 1.274 126 W CB 0.030 29.506 29.460 0.026 0.000 1.138 126 W HN -0.021 nan 8.180 nan 0.000 0.515 127 M N -0.153 119.583 119.600 0.227 0.000 2.067 127 M HA -0.190 4.297 4.480 0.012 0.000 0.260 127 M C 1.908 178.109 176.300 -0.165 0.000 1.069 127 M CA 1.526 56.787 55.300 -0.065 0.000 1.117 127 M CB -1.839 30.611 32.600 -0.249 0.000 1.334 127 M HN -0.054 nan 8.290 nan 0.000 0.407 128 V N 0.084 119.963 119.914 -0.058 0.000 2.407 128 V HA -0.241 3.887 4.120 0.012 0.000 0.248 128 V C 2.553 178.598 176.094 -0.081 0.000 1.055 128 V CA 1.862 64.142 62.300 -0.032 0.000 1.049 128 V CB -0.888 30.976 31.823 0.068 0.000 0.662 128 V HN 0.474 nan 8.190 nan 0.000 0.455 129 R N -0.404 120.018 120.500 -0.129 0.000 2.127 129 R HA -0.078 4.269 4.340 0.012 0.000 0.217 129 R C 1.986 178.122 176.300 -0.275 0.000 1.074 129 R CA 1.692 57.693 56.100 -0.165 0.000 0.991 129 R CB 0.012 30.229 30.300 -0.140 0.000 0.895 129 R HN 0.551 nan 8.270 nan 0.000 0.450 130 T N -0.678 113.582 114.554 -0.490 0.000 3.018 130 T HA 0.205 4.562 4.350 0.012 0.000 0.246 130 T C 0.136 174.607 174.700 -0.382 0.000 1.026 130 T CA -0.086 61.665 62.100 -0.582 0.000 1.081 130 T CB 0.781 68.846 68.868 -1.338 0.000 0.970 130 T HN -0.120 nan 8.240 nan 0.000 0.475 131 V N 4.114 123.855 119.914 -0.288 0.000 2.348 131 V HA 0.205 4.332 4.120 0.012 0.000 0.270 131 V C -1.596 174.507 176.094 0.015 0.000 1.037 131 V CA -1.737 60.540 62.300 -0.038 0.000 0.872 131 V CB 1.320 33.242 31.823 0.166 0.000 1.002 131 V HN 0.113 nan 8.190 nan 0.000 0.464 132 P HA -0.257 nan 4.420 nan 0.000 0.217 132 P C 1.543 178.818 177.300 -0.041 0.000 1.158 132 P CA 1.585 64.675 63.100 -0.015 0.000 0.887 132 P CB 0.030 31.733 31.700 0.004 0.000 0.792 133 Y N -0.814 119.387 120.300 -0.165 0.000 2.241 133 Y HA -0.198 4.359 4.550 0.012 0.000 0.286 133 Y C 1.738 177.307 175.900 -0.552 0.000 1.166 133 Y CA 1.574 59.464 58.100 -0.349 0.000 1.203 133 Y CB -0.938 37.281 38.460 -0.403 0.000 0.977 133 Y HN -0.120 nan 8.280 nan 0.000 0.529 134 F N -0.215 119.561 119.950 -0.291 0.000 2.789 134 F HA 0.102 4.635 4.527 0.010 0.000 0.300 134 F C 1.902 177.481 175.800 -0.369 0.000 1.132 134 F CA 0.218 57.901 58.000 -0.528 0.000 1.404 134 F CB -0.123 38.488 39.000 -0.649 0.000 1.114 134 F HN -0.135 nan 8.300 nan 0.000 0.584 135 K N 0.358 120.676 120.400 -0.136 0.000 2.152 135 K HA -0.183 4.144 4.320 0.012 0.000 0.206 135 K C 0.853 177.397 176.600 -0.093 0.000 1.048 135 K CA 1.611 57.840 56.287 -0.097 0.000 0.933 135 K CB -0.313 32.135 32.500 -0.086 0.000 0.721 135 K HN 0.309 nan 8.250 nan 0.000 0.447 136 D N -0.088 120.226 120.400 -0.143 0.000 2.427 136 D HA 0.008 4.655 4.640 0.012 0.000 0.224 136 D C 0.339 176.590 176.300 -0.083 0.000 1.157 136 D CA 0.039 53.976 54.000 -0.104 0.000 0.828 136 D CB 0.241 40.970 40.800 -0.119 0.000 0.974 136 D HN 0.025 nan 8.370 nan 0.000 0.498 137 K N -0.182 120.182 120.400 -0.060 0.000 2.438 137 K HA 0.254 4.581 4.320 0.012 0.000 0.205 137 K C 1.635 178.375 176.600 0.233 0.000 1.033 137 K CA -0.077 56.253 56.287 0.072 0.000 1.089 137 K CB 1.203 33.712 32.500 0.015 0.000 0.857 137 K HN 0.118 nan 8.250 nan 0.000 0.522 138 G N 2.142 111.028 108.800 0.143 0.000 2.471 138 G HA2 -0.222 3.745 3.960 0.012 0.000 0.219 138 G HA3 -0.222 3.745 3.960 0.012 0.000 0.219 138 G C 1.016 175.985 174.900 0.115 0.000 1.125 138 G CA 0.777 45.975 45.100 0.163 0.000 0.775 138 G HN 0.363 nan 8.290 nan 0.000 0.548 139 D N 0.970 121.420 120.400 0.084 0.000 2.363 139 D HA -0.009 4.639 4.640 0.012 0.000 0.220 139 D C 1.556 177.877 176.300 0.035 0.000 0.994 139 D CA 0.443 54.472 54.000 0.049 0.000 0.890 139 D CB -0.502 40.317 40.800 0.032 0.000 0.906 139 D HN 0.316 nan 8.370 nan 0.000 0.530 140 S N 0.356 116.089 115.700 0.055 0.000 2.603 140 S HA 0.272 4.749 4.470 0.012 0.000 0.268 140 S C 0.344 174.885 174.600 -0.098 0.000 1.317 140 S CA -0.894 57.305 58.200 -0.001 0.000 1.012 140 S CB 0.906 64.135 63.200 0.047 0.000 0.926 140 S HN 0.375 nan 8.310 nan 0.000 0.539 141 N N 0.538 119.166 118.700 -0.121 0.000 2.538 141 N HA 0.305 5.052 4.740 0.012 0.000 0.292 141 N C 0.586 175.943 175.510 -0.256 0.000 1.262 141 N CA -0.824 52.138 53.050 -0.147 0.000 0.976 141 N CB -0.349 38.085 38.487 -0.089 0.000 1.161 141 N HN 0.458 nan 8.380 nan 0.000 0.598 142 S N -1.090 114.478 115.700 -0.220 0.000 2.469 142 S HA -0.139 4.338 4.470 0.012 0.000 0.238 142 S C 1.450 175.901 174.600 -0.249 0.000 0.998 142 S CA 1.100 59.143 58.200 -0.262 0.000 0.957 142 S CB -0.733 62.390 63.200 -0.129 0.000 0.764 142 S HN 0.754 nan 8.310 nan 0.000 0.514 143 S N 1.439 117.028 115.700 -0.185 0.000 2.522 143 S HA 0.333 4.810 4.470 0.012 0.000 0.227 143 S C 0.836 175.334 174.600 -0.170 0.000 0.986 143 S CA 0.149 58.264 58.200 -0.143 0.000 0.929 143 S CB -0.373 62.775 63.200 -0.086 0.000 0.769 143 S HN 0.463 nan 8.310 nan 0.000 0.529 144 A N 1.481 124.143 122.820 -0.262 0.000 2.567 144 A HA 0.500 4.827 4.320 0.012 0.000 0.240 144 A C 1.632 179.057 177.584 -0.265 0.000 1.053 144 A CA 0.210 52.089 52.037 -0.264 0.000 0.755 144 A CB -0.533 18.174 19.000 -0.488 0.000 0.978 144 A HN 0.458 nan 8.150 nan 0.000 0.507 145 G N 2.755 111.534 108.800 -0.035 0.000 2.513 145 G HA2 -0.304 3.663 3.960 0.012 0.000 0.219 145 G HA3 -0.304 3.663 3.960 0.012 0.000 0.219 145 G C 1.373 176.306 174.900 0.054 0.000 1.160 145 G CA 1.397 46.525 45.100 0.046 0.000 0.767 145 G HN 1.077 nan 8.290 nan 0.000 0.571 146 W N 1.158 122.514 121.300 0.094 0.000 2.402 146 W HA 0.096 4.762 4.660 0.010 0.000 0.286 146 W C 1.859 178.275 176.519 -0.173 0.000 1.221 146 W CA 1.027 58.415 57.345 0.071 0.000 1.257 146 W CB -0.650 29.048 29.460 0.397 0.000 1.120 146 W HN 0.216 nan 8.180 nan 0.000 0.551 147 K N 0.656 120.517 120.400 -0.900 0.000 2.057 147 K HA -0.181 4.146 4.320 0.012 0.000 0.206 147 K C 2.038 178.423 176.600 -0.359 0.000 1.050 147 K CA 1.465 57.222 56.287 -0.884 0.000 0.935 147 K CB -0.467 31.203 32.500 -1.383 0.000 0.715 147 K HN -0.035 nan 8.250 nan 0.000 0.439 148 N N 1.031 119.547 118.700 -0.308 0.000 2.120 148 N HA -0.118 4.629 4.740 0.012 0.000 0.188 148 N C 1.549 176.958 175.510 -0.169 0.000 1.024 148 N CA 1.486 54.428 53.050 -0.179 0.000 0.852 148 N CB -0.122 38.279 38.487 -0.143 0.000 1.003 148 N HN -0.044 nan 8.380 nan 0.000 0.424 149 S N 0.561 116.107 115.700 -0.257 0.000 2.382 149 S HA -0.004 4.473 4.470 0.012 0.000 0.228 149 S C 2.094 176.441 174.600 -0.422 0.000 1.027 149 S CA 0.751 58.715 58.200 -0.393 0.000 0.991 149 S CB -0.123 62.618 63.200 -0.765 0.000 0.823 149 S HN 0.348 nan 8.310 nan 0.000 0.469 150 I N 1.311 121.637 120.570 -0.407 0.000 2.142 150 I HA -0.227 3.950 4.170 0.012 0.000 0.240 150 I C 2.667 178.616 176.117 -0.280 0.000 1.078 150 I CA 1.290 62.419 61.300 -0.284 0.000 1.343 150 I CB -0.328 37.608 38.000 -0.107 0.000 1.046 150 I HN 0.205 nan 8.210 nan 0.000 0.405 151 R N -0.406 119.971 120.500 -0.205 0.000 2.091 151 R HA -0.252 4.095 4.340 0.012 0.000 0.238 151 R C 2.368 178.566 176.300 -0.171 0.000 1.136 151 R CA 1.922 57.895 56.100 -0.212 0.000 0.959 151 R CB -0.798 29.440 30.300 -0.104 0.000 0.856 151 R HN 0.439 nan 8.270 nan 0.000 0.437 152 H N 1.131 120.092 119.070 -0.181 0.000 2.319 152 H HA -0.067 4.496 4.556 0.012 0.000 0.299 152 H C 1.830 177.081 175.328 -0.128 0.000 1.092 152 H CA 1.949 57.919 56.048 -0.131 0.000 1.302 152 H CB -0.135 29.563 29.762 -0.108 0.000 1.373 152 H HN 0.181 nan 8.280 nan 0.000 0.497 153 N N -0.007 118.625 118.700 -0.113 0.000 2.120 153 N HA -0.145 4.603 4.740 0.012 0.000 0.188 153 N C 2.087 177.581 175.510 -0.027 0.000 1.024 153 N CA 1.376 54.428 53.050 0.003 0.000 0.852 153 N CB -0.111 38.493 38.487 0.194 0.000 1.003 153 N HN 0.353 nan 8.380 nan 0.000 0.424 154 L N 0.791 121.803 121.223 -0.351 0.000 2.042 154 L HA -0.171 4.176 4.340 0.012 0.000 0.210 154 L C 2.389 179.150 176.870 -0.181 0.000 1.076 154 L CA 1.059 55.551 54.840 -0.580 0.000 0.749 154 L CB -0.309 40.934 42.059 -1.360 0.000 0.893 154 L HN 0.098 nan 8.230 nan 0.000 0.432 155 S N -0.507 115.095 115.700 -0.164 0.000 2.395 155 S HA -0.086 4.392 4.470 0.012 0.000 0.225 155 S C 1.767 176.318 174.600 -0.082 0.000 1.027 155 S CA 0.647 58.834 58.200 -0.023 0.000 0.965 155 S CB -0.140 63.029 63.200 -0.052 0.000 0.812 155 S HN 0.211 nan 8.310 nan 0.000 0.482 156 L N 2.019 123.074 121.223 -0.279 0.000 2.027 156 L HA 0.000 4.347 4.340 0.012 0.000 0.206 156 L C 0.372 177.039 176.870 -0.337 0.000 1.074 156 L CA 1.597 56.186 54.840 -0.419 0.000 0.745 156 L CB -0.411 41.179 42.059 -0.782 0.000 0.898 156 L HN 0.294 nan 8.230 nan 0.000 0.433 157 H N -0.442 118.668 119.070 0.068 0.000 2.620 157 H HA 0.202 4.765 4.556 0.012 0.000 0.313 157 H C 1.524 176.870 175.328 0.030 0.000 1.075 157 H CA 0.464 56.538 56.048 0.044 0.000 1.397 157 H CB 1.152 30.928 29.762 0.024 0.000 1.446 157 H HN 0.266 nan 8.280 nan 0.000 0.493 158 S N 2.968 118.721 115.700 0.089 0.000 2.442 158 S HA -0.205 4.272 4.470 0.012 0.000 0.236 158 S C 1.667 176.268 174.600 0.001 0.000 1.007 158 S CA 0.953 59.186 58.200 0.055 0.000 0.965 158 S CB -0.169 63.048 63.200 0.029 0.000 0.773 158 S HN 0.708 nan 8.310 nan 0.000 0.504 159 K N 0.489 120.809 120.400 -0.133 0.000 2.360 159 K HA -0.008 4.319 4.320 0.012 0.000 0.201 159 K C -0.294 176.102 176.600 -0.340 0.000 1.046 159 K CA 0.529 56.633 56.287 -0.305 0.000 0.945 159 K CB -0.499 31.707 32.500 -0.490 0.000 0.750 159 K HN 0.470 nan 8.250 nan 0.000 0.464 160 F N 2.691 122.735 119.950 0.156 0.000 2.404 160 F HA 0.387 4.920 4.527 0.010 0.000 0.354 160 F C 0.264 176.265 175.800 0.334 0.000 1.122 160 F CA -1.587 56.554 58.000 0.236 0.000 1.080 160 F CB 1.091 40.203 39.000 0.185 0.000 1.131 160 F HN -0.064 nan 8.300 nan 0.000 0.471 161 I N 0.740 121.581 120.570 0.453 0.000 2.441 161 I HA 0.532 4.709 4.170 0.012 0.000 0.295 161 I C -0.827 175.312 176.117 0.037 0.000 0.994 161 I CA -0.943 60.496 61.300 0.233 0.000 1.144 161 I CB 1.898 39.962 38.000 0.106 0.000 1.314 161 I HN 0.520 nan 8.210 nan 0.000 0.445 162 K N 5.524 125.752 120.400 -0.286 0.000 2.227 162 K HA 0.641 4.968 4.320 0.012 0.000 0.280 162 K C -1.394 175.001 176.600 -0.343 0.000 1.041 162 K CA -0.513 55.312 56.287 -0.770 0.000 0.905 162 K CB 1.534 33.477 32.500 -0.928 0.000 1.068 162 K HN 0.672 nan 8.250 nan 0.000 0.470 163 V N 4.018 123.771 119.914 -0.270 0.000 2.656 163 V HA 0.148 4.275 4.120 0.012 0.000 0.307 163 V C -0.020 176.080 176.094 0.009 0.000 1.051 163 V CA -1.086 61.183 62.300 -0.051 0.000 0.893 163 V CB 1.382 33.230 31.823 0.042 0.000 0.999 163 V HN 0.855 nan 8.190 nan 0.000 0.426 164 H N 4.286 123.341 119.070 -0.024 0.000 3.064 164 H HA 0.030 4.593 4.556 0.012 0.000 0.329 164 H C -0.575 174.819 175.328 0.111 0.000 1.020 164 H CA 0.629 56.670 56.048 -0.011 0.000 1.402 164 H CB 0.758 30.514 29.762 -0.010 0.000 1.379 164 H HN 0.714 nan 8.280 nan 0.000 0.594 165 N N 3.966 122.233 118.700 -0.720 0.000 2.446 165 N HA 0.028 4.775 4.740 0.012 0.000 0.265 165 N C 0.375 175.537 175.510 -0.581 0.000 0.975 165 N CA -0.395 52.382 53.050 -0.454 0.000 0.928 165 N CB 0.921 38.941 38.487 -0.779 0.000 1.160 165 N HN 0.690 nan 8.380 nan 0.000 0.495 166 E N 1.707 121.837 120.200 -0.116 0.000 2.204 166 E HA -0.058 4.300 4.350 0.012 0.000 0.195 166 E C 0.212 176.812 176.600 0.001 0.000 0.990 166 E CA 0.608 57.031 56.400 0.038 0.000 0.821 166 E CB 0.057 29.837 29.700 0.134 0.000 0.750 166 E HN 0.660 nan 8.360 nan 0.000 0.477 167 A N 2.023 124.830 122.820 -0.023 0.000 2.496 167 A HA -0.004 4.323 4.320 0.012 0.000 0.278 167 A C 1.609 179.151 177.584 -0.070 0.000 1.137 167 A CA 0.527 52.545 52.037 -0.032 0.000 0.805 167 A CB -0.374 18.605 19.000 -0.035 0.000 1.077 167 A HN 0.340 nan 8.150 nan 0.000 0.513 168 T N 1.323 115.859 114.554 -0.030 0.000 2.656 168 T HA -0.265 4.092 4.350 0.012 0.000 0.262 168 T C 1.403 176.075 174.700 -0.047 0.000 1.070 168 T CA 1.982 64.067 62.100 -0.026 0.000 1.160 168 T CB -0.625 68.238 68.868 -0.008 0.000 0.855 168 T HN 1.194 nan 8.240 nan 0.000 0.456 169 G N 1.482 110.250 108.800 -0.054 0.000 3.609 169 G HA2 0.452 4.420 3.960 0.012 0.000 0.280 169 G HA3 0.452 4.420 3.960 0.012 0.000 0.280 169 G C -0.052 174.792 174.900 -0.093 0.000 1.155 169 G CA -0.691 44.373 45.100 -0.060 0.000 0.876 169 G HN 0.536 nan 8.290 nan 0.000 0.535 170 K N 0.437 120.752 120.400 -0.142 0.000 2.328 170 K HA 0.535 4.862 4.320 0.012 0.000 0.246 170 K C 0.213 176.652 176.600 -0.268 0.000 0.955 170 K CA -0.618 55.542 56.287 -0.212 0.000 0.817 170 K CB 2.041 34.377 32.500 -0.274 0.000 1.208 170 K HN 0.187 nan 8.250 nan 0.000 0.432 171 S N 0.134 115.664 115.700 -0.282 0.000 2.632 171 S HA 0.269 4.746 4.470 0.012 0.000 0.267 171 S C 0.268 174.609 174.600 -0.433 0.000 1.193 171 S CA -0.776 57.261 58.200 -0.271 0.000 1.003 171 S CB 0.652 63.755 63.200 -0.162 0.000 1.073 171 S HN 0.442 nan 8.310 nan 0.000 0.553 172 S N 0.157 115.636 115.700 -0.370 0.000 2.579 172 S HA 0.161 4.638 4.470 0.012 0.000 0.275 172 S C -0.577 173.691 174.600 -0.554 0.000 1.345 172 S CA -0.305 57.604 58.200 -0.485 0.000 1.031 172 S CB -0.214 62.674 63.200 -0.520 0.000 0.892 172 S HN 0.596 nan 8.310 nan 0.000 0.529 173 W N 0.745 121.847 121.300 -0.330 0.000 2.316 173 W HA 0.440 5.108 4.660 0.012 0.000 0.321 173 W C -0.643 175.664 176.519 -0.354 0.000 1.203 173 W CA -0.460 56.753 57.345 -0.220 0.000 1.214 173 W CB 0.531 29.908 29.460 -0.138 0.000 1.169 173 W HN 0.582 nan 8.180 nan 0.000 0.561 174 W N 4.557 125.980 121.300 0.205 0.000 2.529 174 W HA 0.643 5.311 4.660 0.013 0.000 0.321 174 W C -0.087 176.509 176.519 0.129 0.000 1.047 174 W CA -0.756 56.657 57.345 0.112 0.000 1.216 174 W CB 0.906 30.366 29.460 -0.000 0.000 1.357 174 W HN -0.064 nan 8.180 nan 0.000 0.489 175 M N 2.791 122.606 119.600 0.358 0.000 2.667 175 M HA 0.518 5.005 4.480 0.012 0.000 0.286 175 M C -0.808 175.661 176.300 0.281 0.000 1.270 175 M CA -1.137 54.307 55.300 0.239 0.000 0.826 175 M CB 1.870 34.542 32.600 0.119 0.000 1.743 175 M HN 0.099 nan 8.290 nan 0.000 0.460 176 L N 1.931 123.260 121.223 0.177 0.000 2.357 176 L HA 0.544 4.891 4.340 0.012 0.000 0.273 176 L C -0.380 176.517 176.870 0.045 0.000 1.080 176 L CA -0.464 54.445 54.840 0.116 0.000 0.803 176 L CB 0.821 42.918 42.059 0.063 0.000 1.174 176 L HN 0.792 nan 8.230 nan 0.000 0.443 177 N N 0.000 118.693 118.700 -0.012 0.000 1.763 177 N HA 0.000 4.747 4.740 0.012 0.000 0.220 177 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 177 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 177 N HN 0.000 nan 8.380 nan 0.000 0.667