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 3l5q_1_F DATA FIRST_RESID 79 DATA SEQUENCE TSLLNERLQH YTLDYVSDRA QHMKNIYDPS SRWFSRSVRP EFPIEEFLPY DATA SEQUENCE KTESHEDQAK YLCHVLVNLY IAISSL 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.701 174.700 0.002 0.000 0.000 79 T CA 0.000 62.102 62.100 0.004 0.000 0.000 79 T CB 0.000 68.867 68.868 -0.001 0.000 0.000 80 S N 0.848 116.545 115.700 -0.005 0.000 2.593 80 S HA 0.275 4.745 4.470 0.000 0.000 0.236 80 S C 1.574 176.162 174.600 -0.019 0.000 0.991 80 S CA -0.112 58.082 58.200 -0.009 0.000 0.963 80 S CB 0.073 63.268 63.200 -0.009 0.000 0.865 80 S HN 0.377 nan 8.310 nan 0.000 0.488 81 L N 1.449 122.660 121.223 -0.020 0.000 2.187 81 L HA 0.165 4.505 4.340 0.000 0.000 0.213 81 L C 1.869 178.710 176.870 -0.049 0.000 1.100 81 L CA 1.450 56.268 54.840 -0.036 0.000 0.765 81 L CB -0.672 41.368 42.059 -0.032 0.000 0.904 81 L HN 0.547 nan 8.230 nan 0.000 0.437 82 L N -0.552 120.652 121.223 -0.030 0.000 2.017 82 L HA -0.218 4.122 4.340 0.000 0.000 0.208 82 L C 2.156 179.002 176.870 -0.040 0.000 1.073 82 L CA 1.500 56.322 54.840 -0.031 0.000 0.745 82 L CB -0.411 41.652 42.059 0.008 0.000 0.894 82 L HN 0.427 nan 8.230 nan 0.000 0.432 83 N N 0.115 118.797 118.700 -0.030 0.000 2.381 83 N HA -0.199 4.541 4.740 0.000 0.000 0.182 83 N C 1.395 176.884 175.510 -0.035 0.000 1.025 83 N CA 1.520 54.553 53.050 -0.028 0.000 0.888 83 N CB -0.021 38.456 38.487 -0.016 0.000 0.965 83 N HN 0.670 nan 8.380 nan 0.000 0.438 84 E N 0.458 120.628 120.200 -0.051 0.000 2.400 84 E HA 0.055 4.405 4.350 0.000 0.000 0.195 84 E C 1.669 178.204 176.600 -0.109 0.000 1.012 84 E CA 0.014 56.377 56.400 -0.061 0.000 0.875 84 E CB 0.030 29.695 29.700 -0.058 0.000 0.859 84 E HN 0.164 nan 8.360 nan 0.000 0.498 85 R N 0.688 121.100 120.500 -0.147 0.000 2.075 85 R HA 0.096 4.436 4.340 0.000 0.000 0.226 85 R C 2.376 178.542 176.300 -0.224 0.000 1.114 85 R CA 0.873 56.812 56.100 -0.270 0.000 0.972 85 R CB -0.226 29.933 30.300 -0.235 0.000 0.869 85 R HN 0.181 nan 8.270 nan 0.000 0.437 86 L N 0.760 121.938 121.223 -0.076 0.000 2.079 86 L HA -0.221 4.119 4.340 0.000 0.000 0.210 86 L C 2.559 179.434 176.870 0.009 0.000 1.081 86 L CA 1.393 56.227 54.840 -0.011 0.000 0.752 86 L CB -0.390 41.645 42.059 -0.039 0.000 0.896 86 L HN 0.262 nan 8.230 nan 0.000 0.433 87 Q N -1.028 118.769 119.800 -0.005 0.000 2.167 87 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 87 Q C 2.002 178.014 176.000 0.020 0.000 0.970 87 Q CA 1.626 57.446 55.803 0.028 0.000 0.855 87 Q CB -0.004 28.742 28.738 0.014 0.000 0.911 87 Q HN 0.611 nan 8.270 nan 0.000 0.438 88 H N -1.506 117.472 119.070 -0.154 0.000 2.465 88 H HA -0.011 4.545 4.556 0.000 0.000 0.289 88 H C 0.660 175.930 175.328 -0.097 0.000 1.022 88 H CA 0.768 56.700 56.048 -0.192 0.000 1.340 88 H CB 0.300 29.847 29.762 -0.359 0.000 1.437 88 H HN 0.224 nan 8.280 nan 0.000 0.539 89 Y N 0.547 120.925 120.300 0.130 0.000 2.470 89 Y HA 0.060 4.610 4.550 0.000 0.000 0.284 89 Y C 0.386 176.312 175.900 0.042 0.000 1.188 89 Y CA 0.023 58.168 58.100 0.075 0.000 1.269 89 Y CB 0.406 38.885 38.460 0.032 0.000 1.094 89 Y HN 0.144 nan 8.280 nan 0.000 0.518 90 T N 0.280 114.939 114.554 0.174 0.000 3.996 90 T HA -0.244 4.106 4.350 0.000 0.000 0.348 90 T C 0.423 175.256 174.700 0.221 0.000 0.757 90 T CA 0.829 63.045 62.100 0.194 0.000 1.898 90 T CB -1.852 67.114 68.868 0.162 0.000 1.861 90 T HN 0.449 nan 8.240 nan 0.000 0.821 91 L N 0.287 121.536 121.223 0.043 0.000 2.857 91 L HA 0.217 4.557 4.340 0.000 0.000 0.249 91 L C 0.444 176.993 176.870 -0.534 0.000 1.172 91 L CA -0.361 54.263 54.840 -0.360 0.000 0.980 91 L CB 0.254 42.178 42.059 -0.225 0.000 1.299 91 L HN 0.275 nan 8.230 nan 0.000 0.535 92 D N -0.350 119.961 120.400 -0.148 0.000 2.455 92 D HA 0.016 4.656 4.640 0.000 0.000 0.234 92 D C -0.296 175.828 176.300 -0.295 0.000 1.224 92 D CA 0.081 54.016 54.000 -0.109 0.000 0.999 92 D CB -0.323 40.537 40.800 0.100 0.000 1.072 92 D HN 0.113 nan 8.370 nan 0.000 0.514 93 Y N 0.714 120.758 120.300 -0.426 0.000 2.307 93 Y HA 0.230 4.780 4.550 0.000 0.000 0.324 93 Y C 0.995 176.551 175.900 -0.574 0.000 1.238 93 Y CA -1.697 55.940 58.100 -0.772 0.000 1.280 93 Y CB 1.172 39.282 38.460 -0.583 0.000 1.248 93 Y HN 0.087 nan 8.280 nan 0.000 0.508 94 V N 1.794 121.437 119.914 -0.451 0.000 2.434 94 V HA -0.129 3.991 4.120 0.000 0.000 0.281 94 V C 0.945 177.036 176.094 -0.004 0.000 1.005 94 V CA 0.388 62.590 62.300 -0.163 0.000 1.089 94 V CB 0.071 31.849 31.823 -0.075 0.000 0.978 94 V HN 1.015 nan 8.190 nan 0.000 0.474 95 S N 1.961 117.667 115.700 0.010 0.000 2.441 95 S HA -0.204 4.266 4.470 0.000 0.000 0.242 95 S C 0.610 175.278 174.600 0.113 0.000 1.018 95 S CA 1.155 59.379 58.200 0.040 0.000 0.988 95 S CB -0.455 62.748 63.200 0.005 0.000 0.778 95 S HN 0.900 nan 8.310 nan 0.000 0.498 96 D N 0.663 121.107 120.400 0.073 0.000 2.232 96 D HA 0.330 4.970 4.640 0.000 0.000 0.242 96 D C 0.926 177.206 176.300 -0.033 0.000 1.093 96 D CA -0.717 53.310 54.000 0.045 0.000 0.845 96 D CB 1.097 41.913 40.800 0.027 0.000 1.124 96 D HN 0.058 nan 8.370 nan 0.000 0.467 97 R N 3.351 123.804 120.500 -0.078 0.000 2.083 97 R HA -0.183 4.157 4.340 0.000 0.000 0.237 97 R C 1.891 178.114 176.300 -0.129 0.000 1.137 97 R CA 1.645 57.593 56.100 -0.254 0.000 0.951 97 R CB -0.292 29.912 30.300 -0.160 0.000 0.851 97 R HN 0.588 nan 8.270 nan 0.000 0.434 98 A N 0.677 123.462 122.820 -0.058 0.000 1.882 98 A HA -0.342 3.978 4.320 0.000 0.000 0.220 98 A C 2.051 179.623 177.584 -0.020 0.000 1.253 98 A CA 2.186 54.205 52.037 -0.030 0.000 0.664 98 A CB -0.836 18.158 19.000 -0.010 0.000 0.838 98 A HN 0.581 nan 8.150 nan 0.000 0.460 99 Q N -2.832 116.966 119.800 -0.003 0.000 2.424 99 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 99 Q C 1.805 177.817 176.000 0.020 0.000 0.933 99 Q CA 0.878 56.696 55.803 0.024 0.000 0.929 99 Q CB 0.007 28.777 28.738 0.053 0.000 1.037 99 Q HN 0.926 nan 8.270 nan 0.000 0.511 100 H N -0.182 118.794 119.070 -0.157 0.000 2.363 100 H HA 0.006 4.562 4.556 0.000 0.000 0.301 100 H C 1.509 176.704 175.328 -0.221 0.000 1.074 100 H CA 1.616 57.510 56.048 -0.257 0.000 1.354 100 H CB 0.241 29.687 29.762 -0.526 0.000 1.397 100 H HN 0.138 nan 8.280 nan 0.000 0.516 101 M N 0.114 119.565 119.600 -0.249 0.000 2.630 101 M HA -0.027 4.453 4.480 0.000 0.000 0.254 101 M C 1.517 177.814 176.300 -0.005 0.000 1.092 101 M CA 0.989 56.174 55.300 -0.191 0.000 1.087 101 M CB -0.076 32.486 32.600 -0.063 0.000 1.453 101 M HN 0.300 nan 8.290 nan 0.000 0.509 102 K N 0.139 120.533 120.400 -0.009 0.000 2.168 102 K HA 0.008 4.328 4.320 0.000 0.000 0.201 102 K C 1.667 178.308 176.600 0.069 0.000 1.049 102 K CA 0.542 56.872 56.287 0.072 0.000 0.974 102 K CB 0.094 32.624 32.500 0.050 0.000 0.792 102 K HN 0.154 nan 8.250 nan 0.000 0.463 103 N N 1.775 120.485 118.700 0.017 0.000 2.104 103 N HA -0.141 4.599 4.740 0.000 0.000 0.190 103 N C 1.684 177.218 175.510 0.040 0.000 1.024 103 N CA 0.991 54.093 53.050 0.085 0.000 0.853 103 N CB -0.157 38.454 38.487 0.207 0.000 1.008 103 N HN 0.106 nan 8.380 nan 0.000 0.424 104 I N -0.454 119.981 120.570 -0.225 0.000 2.423 104 I HA -0.265 3.905 4.170 0.000 0.000 0.254 104 I C 0.471 176.442 176.117 -0.242 0.000 1.151 104 I CA 1.203 62.284 61.300 -0.365 0.000 1.421 104 I CB 0.032 37.558 38.000 -0.790 0.000 1.079 104 I HN 0.227 nan 8.210 nan 0.000 0.431 105 Y N -1.294 119.069 120.300 0.105 0.000 2.555 105 Y HA 0.179 4.729 4.550 0.000 0.000 0.259 105 Y C 0.132 176.147 175.900 0.191 0.000 1.179 105 Y CA -0.690 57.524 58.100 0.191 0.000 1.230 105 Y CB 0.177 38.686 38.460 0.082 0.000 1.146 105 Y HN 0.004 nan 8.280 nan 0.000 0.526 106 D N 0.720 121.247 120.400 0.211 0.000 2.412 106 D HA 0.214 4.854 4.640 0.000 0.000 0.224 106 D C -2.069 174.003 176.300 -0.381 0.000 1.093 106 D CA -2.589 51.396 54.000 -0.025 0.000 0.850 106 D CB 1.606 42.413 40.800 0.012 0.000 1.046 106 D HN -0.094 nan 8.370 nan 0.000 0.507 107 P HA -0.138 nan 4.420 nan 0.000 0.216 107 P C 0.795 177.694 177.300 -0.668 0.000 1.150 107 P CA 1.035 63.268 63.100 -1.446 0.000 0.837 107 P CB 0.119 31.327 31.700 -0.819 0.000 0.786 108 S N -2.765 112.721 115.700 -0.357 0.000 2.671 108 S HA 0.155 4.625 4.470 0.000 0.000 0.220 108 S C 0.917 175.421 174.600 -0.159 0.000 0.951 108 S CA -0.366 57.711 58.200 -0.206 0.000 0.932 108 S CB -0.706 62.410 63.200 -0.140 0.000 0.777 108 S HN -0.011 nan 8.310 nan 0.000 0.508 109 S N 0.780 116.385 115.700 -0.157 0.000 2.693 109 S HA 0.413 4.883 4.470 0.000 0.000 0.276 109 S C 1.093 175.594 174.600 -0.165 0.000 1.192 109 S CA -0.843 57.295 58.200 -0.103 0.000 0.994 109 S CB 1.160 64.377 63.200 0.028 0.000 1.012 109 S HN 0.409 nan 8.310 nan 0.000 0.550 110 R N 0.930 121.189 120.500 -0.403 0.000 2.153 110 R HA 0.059 4.399 4.340 0.000 0.000 0.218 110 R C 0.039 176.035 176.300 -0.507 0.000 1.072 110 R CA 0.793 56.510 56.100 -0.639 0.000 0.990 110 R CB 0.042 29.614 30.300 -1.212 0.000 0.889 110 R HN 0.742 nan 8.270 nan 0.000 0.452 111 W N 0.561 121.962 121.300 0.167 0.000 2.410 111 W HA 0.162 4.822 4.660 0.000 0.000 0.400 111 W C -0.393 176.243 176.519 0.195 0.000 0.777 111 W CA -1.331 56.145 57.345 0.218 0.000 2.632 111 W CB -0.612 29.042 29.460 0.323 0.000 1.504 111 W HN -0.149 nan 8.180 nan 0.000 0.757 112 F N 1.775 121.795 119.950 0.116 0.000 2.608 112 F HA 0.026 4.553 4.527 0.000 0.000 0.380 112 F C 1.005 176.837 175.800 0.054 0.000 1.083 112 F CA 0.816 58.848 58.000 0.053 0.000 1.266 112 F CB 0.985 40.000 39.000 0.026 0.000 1.076 112 F HN -0.215 nan 8.300 nan 0.000 0.574 113 S N 4.678 120.273 115.700 -0.175 0.000 3.019 113 S HA 0.345 4.815 4.470 0.000 0.000 0.258 113 S C 0.162 174.524 174.600 -0.396 0.000 1.082 113 S CA -0.274 57.767 58.200 -0.264 0.000 0.836 113 S CB 0.701 63.811 63.200 -0.149 0.000 0.834 113 S HN 0.561 nan 8.310 nan 0.000 0.457 114 R N 0.663 120.940 120.500 -0.372 0.000 2.771 114 R HA 0.413 4.753 4.340 0.000 0.000 0.274 114 R C 0.209 176.529 176.300 0.033 0.000 0.987 114 R CA 0.080 56.079 56.100 -0.169 0.000 0.908 114 R CB 1.713 32.049 30.300 0.060 0.000 1.213 114 R HN 0.278 nan 8.270 nan 0.000 0.468 115 S N -0.477 115.279 115.700 0.092 0.000 2.503 115 S HA 0.123 4.593 4.470 0.000 0.000 0.217 115 S C 0.537 175.271 174.600 0.223 0.000 0.999 115 S CA -0.076 58.291 58.200 0.278 0.000 0.914 115 S CB 0.503 63.844 63.200 0.234 0.000 0.782 115 S HN 0.190 nan 8.310 nan 0.000 0.520 116 V N 1.950 121.968 119.914 0.172 0.000 2.588 116 V HA 0.466 4.586 4.120 0.000 0.000 0.304 116 V C -0.168 175.919 176.094 -0.013 0.000 1.042 116 V CA -0.988 61.349 62.300 0.062 0.000 0.877 116 V CB 1.830 33.679 31.823 0.044 0.000 0.996 116 V HN 0.285 nan 8.190 nan 0.000 0.425 117 R N 4.769 125.111 120.500 -0.263 0.000 2.347 117 R HA 0.340 4.680 4.340 0.000 0.000 0.304 117 R C -2.365 173.854 176.300 -0.135 0.000 1.072 117 R CA -1.355 54.470 56.100 -0.459 0.000 0.980 117 R CB 0.846 30.799 30.300 -0.579 0.000 0.986 117 R HN 0.463 nan 8.270 nan 0.000 0.448 118 P HA -0.031 nan 4.420 nan 0.000 0.264 118 P C -0.239 177.090 177.300 0.048 0.000 1.193 118 P CA 0.201 63.322 63.100 0.036 0.000 0.763 118 P CB 0.701 32.436 31.700 0.059 0.000 0.810 119 E N 1.306 121.554 120.200 0.080 0.000 2.204 119 E HA -0.099 4.251 4.350 0.000 0.000 0.194 119 E C 0.058 176.796 176.600 0.230 0.000 0.989 119 E CA 0.997 57.460 56.400 0.105 0.000 0.824 119 E CB -0.002 29.744 29.700 0.076 0.000 0.756 119 E HN 0.367 nan 8.360 nan 0.000 0.477 120 F N 2.001 121.976 119.950 0.041 0.000 2.552 120 F HA 0.313 4.840 4.527 0.000 0.000 0.369 120 F C -2.643 173.223 175.800 0.109 0.000 1.112 120 F CA -3.523 54.516 58.000 0.065 0.000 1.129 120 F CB 1.255 40.243 39.000 -0.019 0.000 1.360 120 F HN -0.263 nan 8.300 nan 0.000 0.473 121 P HA 0.299 nan 4.420 nan 0.000 0.256 121 P C 1.263 178.476 177.300 -0.145 0.000 1.689 121 P CA 0.021 63.094 63.100 -0.044 0.000 1.124 121 P CB 0.211 31.927 31.700 0.026 0.000 1.766 122 I N 0.936 121.284 120.570 -0.370 0.000 2.208 122 I HA -0.276 3.894 4.170 0.000 0.000 0.245 122 I C 1.629 177.675 176.117 -0.118 0.000 1.097 122 I CA 1.505 62.544 61.300 -0.436 0.000 1.363 122 I CB -0.515 37.220 38.000 -0.441 0.000 1.051 122 I HN 0.215 nan 8.210 nan 0.000 0.413 123 E N 0.974 121.110 120.200 -0.107 0.000 2.331 123 E HA -0.207 4.143 4.350 0.000 0.000 0.199 123 E C 1.902 178.424 176.600 -0.130 0.000 1.008 123 E CA 0.896 57.232 56.400 -0.106 0.000 0.843 123 E CB -0.126 29.521 29.700 -0.089 0.000 0.761 123 E HN 0.517 nan 8.360 nan 0.000 0.507 124 E N -0.918 119.208 120.200 -0.125 0.000 2.285 124 E HA -0.059 4.291 4.350 0.000 0.000 0.194 124 E C 1.016 177.441 176.600 -0.292 0.000 0.997 124 E CA 0.375 56.637 56.400 -0.230 0.000 0.845 124 E CB 0.005 29.519 29.700 -0.310 0.000 0.782 124 E HN 0.305 nan 8.360 nan 0.000 0.491 125 F N 0.936 120.807 119.950 -0.133 0.000 2.661 125 F HA 0.067 4.594 4.527 0.000 0.000 0.298 125 F C 0.832 176.575 175.800 -0.097 0.000 1.137 125 F CA 0.055 58.007 58.000 -0.079 0.000 1.454 125 F CB 0.007 38.986 39.000 -0.034 0.000 1.103 125 F HN -0.125 nan 8.300 nan 0.000 0.577 126 L N 2.418 123.616 121.223 -0.042 0.000 2.559 126 L HA -0.042 4.298 4.340 0.000 0.000 0.282 126 L C -1.338 175.410 176.870 -0.203 0.000 1.232 126 L CA -1.069 53.639 54.840 -0.219 0.000 0.885 126 L CB 0.122 41.834 42.059 -0.579 0.000 1.131 126 L HN -0.105 nan 8.230 nan 0.000 0.498 127 P HA 0.045 nan 4.420 nan 0.000 0.255 127 P C -1.135 176.271 177.300 0.177 0.000 1.301 127 P CA 0.494 63.648 63.100 0.089 0.000 0.817 127 P CB -0.080 31.726 31.700 0.176 0.000 1.259 128 Y N -3.270 117.032 120.300 0.004 0.000 2.705 128 Y HA 0.734 5.284 4.550 0.000 0.000 0.332 128 Y C -0.181 175.714 175.900 -0.008 0.000 1.157 128 Y CA -2.151 55.947 58.100 -0.002 0.000 1.091 128 Y CB 0.677 39.136 38.460 -0.002 0.000 1.301 128 Y HN -0.515 nan 8.280 nan 0.000 0.488 129 K N 1.646 122.124 120.400 0.130 0.000 2.297 129 K HA 0.360 4.680 4.320 0.000 0.000 0.286 129 K C -0.494 176.143 176.600 0.062 0.000 1.053 129 K CA -0.168 56.139 56.287 0.034 0.000 0.940 129 K CB 0.959 33.487 32.500 0.046 0.000 1.019 129 K HN 0.754 nan 8.250 nan 0.000 0.475 130 T N 2.166 116.694 114.554 -0.043 0.000 2.748 130 T HA -0.004 4.346 4.350 0.000 0.000 0.304 130 T C 0.307 175.025 174.700 0.030 0.000 1.041 130 T CA -0.812 61.283 62.100 -0.009 0.000 1.033 130 T CB 0.270 69.107 68.868 -0.052 0.000 0.995 130 T HN 0.582 nan 8.240 nan 0.000 0.536 131 E N 0.586 120.803 120.200 0.029 0.000 2.409 131 E HA 0.090 4.440 4.350 0.000 0.000 0.257 131 E C -0.419 176.192 176.600 0.018 0.000 1.150 131 E CA -0.363 56.047 56.400 0.017 0.000 0.942 131 E CB 0.216 29.915 29.700 -0.002 0.000 0.979 131 E HN 0.400 nan 8.360 nan 0.000 0.447 132 S N 1.522 117.221 115.700 -0.001 0.000 2.549 132 S HA -0.047 4.423 4.470 0.000 0.000 0.286 132 S C 1.242 175.818 174.600 -0.041 0.000 1.314 132 S CA -0.132 58.057 58.200 -0.020 0.000 1.062 132 S CB 0.047 63.188 63.200 -0.097 0.000 0.865 132 S HN 0.660 nan 8.310 nan 0.000 0.498 133 H N 2.407 121.442 119.070 -0.057 0.000 2.489 133 H HA -0.053 4.503 4.556 0.000 0.000 0.295 133 H C 1.210 176.511 175.328 -0.045 0.000 1.082 133 H CA 1.510 57.508 56.048 -0.084 0.000 1.295 133 H CB -0.078 29.559 29.762 -0.208 0.000 1.380 133 H HN 0.722 nan 8.280 nan 0.000 0.548 134 E N 0.761 120.495 120.200 -0.777 0.000 2.072 134 E HA -0.123 4.227 4.350 0.000 0.000 0.191 134 E C 1.729 178.240 176.600 -0.148 0.000 0.985 134 E CA 0.956 57.095 56.400 -0.434 0.000 0.801 134 E CB 0.099 29.536 29.700 -0.439 0.000 0.750 134 E HN 0.495 nan 8.360 nan 0.000 0.452 135 D N 0.930 121.262 120.400 -0.114 0.000 2.144 135 D HA -0.154 4.486 4.640 0.000 0.000 0.199 135 D C 1.958 178.281 176.300 0.038 0.000 0.984 135 D CA 0.957 54.941 54.000 -0.026 0.000 0.834 135 D CB -0.197 40.585 40.800 -0.029 0.000 0.955 135 D HN 0.212 nan 8.370 nan 0.000 0.465 136 Q N 0.242 120.071 119.800 0.048 0.000 2.096 136 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 136 Q C 2.192 178.287 176.000 0.158 0.000 0.982 136 Q CA 1.586 57.456 55.803 0.112 0.000 0.850 136 Q CB -0.116 28.697 28.738 0.126 0.000 0.901 136 Q HN 0.245 nan 8.270 nan 0.000 0.422 137 A N 1.318 124.217 122.820 0.133 0.000 1.898 137 A HA -0.192 4.128 4.320 0.000 0.000 0.216 137 A C 1.882 179.505 177.584 0.065 0.000 1.181 137 A CA 1.407 53.489 52.037 0.075 0.000 0.620 137 A CB -0.289 18.678 19.000 -0.055 0.000 0.819 137 A HN 0.184 nan 8.150 nan 0.000 0.442 138 K N -1.852 118.591 120.400 0.071 0.000 2.160 138 K HA -0.196 4.124 4.320 0.000 0.000 0.206 138 K C 1.894 178.616 176.600 0.204 0.000 1.047 138 K CA 1.846 58.200 56.287 0.112 0.000 0.930 138 K CB -0.317 32.237 32.500 0.089 0.000 0.720 138 K HN 0.645 nan 8.250 nan 0.000 0.450 139 Y N 0.879 121.220 120.300 0.070 0.000 2.201 139 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 139 Y C 1.950 177.900 175.900 0.083 0.000 1.119 139 Y CA 0.671 58.819 58.100 0.079 0.000 1.127 139 Y CB -0.320 38.164 38.460 0.041 0.000 1.019 139 Y HN -0.091 nan 8.280 nan 0.000 0.514 140 L N -0.021 121.279 121.223 0.129 0.000 2.263 140 L HA -0.235 4.105 4.340 0.000 0.000 0.216 140 L C 2.282 179.106 176.870 -0.076 0.000 1.111 140 L CA 1.624 56.470 54.840 0.011 0.000 0.773 140 L CB -1.388 40.711 42.059 0.067 0.000 0.906 140 L HN 0.563 nan 8.230 nan 0.000 0.439 141 C N -1.164 118.122 119.300 -0.023 0.000 2.518 141 C HA -0.106 4.354 4.460 0.000 0.000 0.279 141 C C 2.745 177.684 174.990 -0.086 0.000 1.279 141 C CA 0.401 59.408 59.018 -0.019 0.000 1.703 141 C CB -0.862 26.907 27.740 0.049 0.000 2.072 141 C HN 0.648 nan 8.230 nan 0.000 0.487 142 H N -0.233 118.766 119.070 -0.119 0.000 2.457 142 H HA -0.084 4.472 4.556 0.000 0.000 0.297 142 H C 2.134 177.345 175.328 -0.196 0.000 1.092 142 H CA 1.898 57.861 56.048 -0.141 0.000 1.309 142 H CB 0.038 29.707 29.762 -0.156 0.000 1.382 142 H HN 0.398 nan 8.280 nan 0.000 0.535 143 V N 0.895 120.688 119.914 -0.203 0.000 2.283 143 V HA -0.211 3.909 4.120 0.000 0.000 0.243 143 V C 2.778 178.795 176.094 -0.128 0.000 1.039 143 V CA 1.069 63.250 62.300 -0.197 0.000 1.016 143 V CB -0.574 31.103 31.823 -0.243 0.000 0.650 143 V HN 0.260 nan 8.190 nan 0.000 0.449 144 L N -0.255 120.863 121.223 -0.174 0.000 2.042 144 L HA -0.175 4.165 4.340 0.000 0.000 0.210 144 L C 2.491 179.312 176.870 -0.082 0.000 1.076 144 L CA 1.233 55.933 54.840 -0.232 0.000 0.749 144 L CB -0.592 41.104 42.059 -0.604 0.000 0.893 144 L HN 0.203 nan 8.230 nan 0.000 0.432 145 V N -0.140 119.766 119.914 -0.014 0.000 2.307 145 V HA -0.249 3.871 4.120 0.000 0.000 0.245 145 V C 2.164 178.315 176.094 0.096 0.000 1.045 145 V CA 1.744 64.094 62.300 0.084 0.000 1.024 145 V CB -0.560 31.265 31.823 0.003 0.000 0.651 145 V HN 0.498 nan 8.190 nan 0.000 0.449 146 N N -0.100 118.618 118.700 0.030 0.000 2.331 146 N HA -0.092 4.648 4.740 0.000 0.000 0.180 146 N C 1.699 177.222 175.510 0.022 0.000 1.019 146 N CA 0.998 54.066 53.050 0.031 0.000 0.881 146 N CB -0.103 38.393 38.487 0.015 0.000 0.972 146 N HN 0.350 nan 8.380 nan 0.000 0.435 147 L N 0.566 121.798 121.223 0.014 0.000 2.093 147 L HA -0.120 4.220 4.340 0.000 0.000 0.208 147 L C 2.145 179.034 176.870 0.030 0.000 1.085 147 L CA 1.409 56.253 54.840 0.006 0.000 0.755 147 L CB -0.939 41.112 42.059 -0.012 0.000 0.904 147 L HN 0.113 nan 8.230 nan 0.000 0.435 148 Y N -0.029 120.256 120.300 -0.025 0.000 2.145 148 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 148 Y C 2.262 178.159 175.900 -0.006 0.000 1.145 148 Y CA 2.091 60.187 58.100 -0.005 0.000 1.148 148 Y CB -0.325 38.147 38.460 0.021 0.000 0.981 148 Y HN 0.218 nan 8.280 nan 0.000 0.507 149 I N 0.481 121.005 120.570 -0.077 0.000 2.163 149 I HA -0.352 3.818 4.170 0.000 0.000 0.243 149 I C 2.752 178.764 176.117 -0.175 0.000 1.085 149 I CA 1.373 62.577 61.300 -0.160 0.000 1.347 149 I CB -0.940 37.054 38.000 -0.011 0.000 1.044 149 I HN 0.353 nan 8.210 nan 0.000 0.408 150 A N 1.178 123.939 122.820 -0.099 0.000 1.883 150 A HA -0.201 4.119 4.320 0.000 0.000 0.217 150 A C 2.273 179.795 177.584 -0.104 0.000 1.186 150 A CA 1.844 53.834 52.037 -0.078 0.000 0.624 150 A CB -0.974 18.000 19.000 -0.044 0.000 0.822 150 A HN 0.451 nan 8.150 nan 0.000 0.444 151 I N 0.542 121.035 120.570 -0.127 0.000 2.676 151 I HA -0.146 4.024 4.170 0.000 0.000 0.259 151 I C 2.201 178.222 176.117 -0.160 0.000 1.194 151 I CA 1.332 62.562 61.300 -0.117 0.000 1.473 151 I CB -0.103 37.847 38.000 -0.084 0.000 1.096 151 I HN 0.469 nan 8.210 nan 0.000 0.443 152 S N -0.906 114.631 115.700 -0.271 0.000 2.556 152 S HA 0.063 4.533 4.470 0.000 0.000 0.216 152 S C 1.695 176.190 174.600 -0.175 0.000 0.970 152 S CA 0.275 58.310 58.200 -0.274 0.000 0.912 152 S CB -0.063 62.827 63.200 -0.516 0.000 0.790 152 S HN 0.438 nan 8.310 nan 0.000 0.504 153 S N 1.687 117.302 115.700 -0.142 0.000 2.502 153 S HA 0.518 4.988 4.470 0.000 0.000 0.228 153 S C 0.471 175.034 174.600 -0.062 0.000 1.061 153 S CA -0.021 58.125 58.200 -0.089 0.000 0.935 153 S CB -0.597 62.557 63.200 -0.077 0.000 0.809 153 S HN 0.624 nan 8.310 nan 0.000 0.510 154 L N 0.000 121.187 121.223 -0.061 0.000 2.949 154 L HA 0.000 4.340 4.340 0.000 0.000 0.249 154 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 154 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502