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 1vsy_1_6 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 0.000 174.702 174.700 0.003 0.000 0.000 79 T CA 0.000 62.103 62.100 0.005 0.000 0.000 79 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 80 S N 0.840 116.538 115.700 -0.004 0.000 2.593 80 S HA 0.262 4.732 4.470 0.000 0.000 0.236 80 S C 1.611 176.201 174.600 -0.017 0.000 0.991 80 S CA -0.091 58.104 58.200 -0.008 0.000 0.963 80 S CB 0.009 63.204 63.200 -0.008 0.000 0.865 80 S HN 0.391 nan 8.310 nan 0.000 0.488 81 L N 1.435 122.646 121.223 -0.019 0.000 2.187 81 L HA 0.157 4.497 4.340 0.000 0.000 0.213 81 L C 1.875 178.717 176.870 -0.047 0.000 1.100 81 L CA 1.447 56.266 54.840 -0.034 0.000 0.765 81 L CB -0.672 41.368 42.059 -0.031 0.000 0.904 81 L HN 0.542 nan 8.230 nan 0.000 0.437 82 L N -0.572 120.635 121.223 -0.028 0.000 2.017 82 L HA -0.214 4.126 4.340 0.000 0.000 0.208 82 L C 2.159 179.007 176.870 -0.037 0.000 1.073 82 L CA 1.485 56.308 54.840 -0.029 0.000 0.745 82 L CB -0.409 41.657 42.059 0.010 0.000 0.894 82 L HN 0.427 nan 8.230 nan 0.000 0.432 83 N N 0.102 118.786 118.700 -0.027 0.000 2.381 83 N HA -0.199 4.541 4.740 0.000 0.000 0.182 83 N C 1.397 176.887 175.510 -0.032 0.000 1.025 83 N CA 1.518 54.553 53.050 -0.025 0.000 0.888 83 N CB -0.010 38.468 38.487 -0.014 0.000 0.965 83 N HN 0.668 nan 8.380 nan 0.000 0.438 84 E N 0.504 120.675 120.200 -0.048 0.000 2.400 84 E HA 0.050 4.400 4.350 0.000 0.000 0.195 84 E C 1.680 178.216 176.600 -0.106 0.000 1.012 84 E CA 0.026 56.391 56.400 -0.058 0.000 0.875 84 E CB 0.023 29.689 29.700 -0.056 0.000 0.859 84 E HN 0.163 nan 8.360 nan 0.000 0.498 85 R N 0.672 121.087 120.500 -0.142 0.000 2.075 85 R HA 0.095 4.435 4.340 0.000 0.000 0.226 85 R C 2.375 178.544 176.300 -0.219 0.000 1.114 85 R CA 0.881 56.824 56.100 -0.262 0.000 0.972 85 R CB -0.217 29.950 30.300 -0.221 0.000 0.869 85 R HN 0.185 nan 8.270 nan 0.000 0.437 86 L N 0.723 121.904 121.223 -0.070 0.000 2.083 86 L HA -0.213 4.127 4.340 0.000 0.000 0.209 86 L C 2.554 179.431 176.870 0.011 0.000 1.083 86 L CA 1.371 56.208 54.840 -0.006 0.000 0.752 86 L CB -0.370 41.668 42.059 -0.035 0.000 0.899 86 L HN 0.261 nan 8.230 nan 0.000 0.433 87 Q N -1.046 118.751 119.800 -0.005 0.000 2.167 87 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 87 Q C 1.988 177.996 176.000 0.013 0.000 0.970 87 Q CA 1.564 57.382 55.803 0.025 0.000 0.855 87 Q CB 0.014 28.759 28.738 0.013 0.000 0.911 87 Q HN 0.602 nan 8.270 nan 0.000 0.438 88 H N -1.476 117.498 119.070 -0.160 0.000 2.465 88 H HA -0.013 4.543 4.556 0.000 0.000 0.289 88 H C 0.659 175.923 175.328 -0.107 0.000 1.022 88 H CA 0.828 56.754 56.048 -0.202 0.000 1.340 88 H CB 0.295 29.831 29.762 -0.376 0.000 1.437 88 H HN 0.222 nan 8.280 nan 0.000 0.539 89 Y N 0.467 120.841 120.300 0.123 0.000 2.470 89 Y HA 0.060 4.610 4.550 0.000 0.000 0.284 89 Y C 0.375 176.297 175.900 0.036 0.000 1.188 89 Y CA 0.042 58.184 58.100 0.069 0.000 1.269 89 Y CB 0.417 38.895 38.460 0.030 0.000 1.094 89 Y HN 0.136 nan 8.280 nan 0.000 0.518 90 T N 0.302 114.956 114.554 0.168 0.000 3.996 90 T HA -0.241 4.109 4.350 0.000 0.000 0.348 90 T C 0.416 175.245 174.700 0.215 0.000 0.757 90 T CA 0.821 63.032 62.100 0.186 0.000 1.898 90 T CB -1.849 67.111 68.868 0.152 0.000 1.861 90 T HN 0.447 nan 8.240 nan 0.000 0.821 91 L N 0.268 121.516 121.223 0.042 0.000 2.906 91 L HA 0.216 4.556 4.340 0.000 0.000 0.255 91 L C 0.452 177.008 176.870 -0.524 0.000 1.166 91 L CA -0.353 54.273 54.840 -0.358 0.000 0.977 91 L CB 0.275 42.199 42.059 -0.226 0.000 1.313 91 L HN 0.278 nan 8.230 nan 0.000 0.549 92 D N -0.309 120.011 120.400 -0.135 0.000 2.455 92 D HA 0.009 4.649 4.640 0.000 0.000 0.234 92 D C -0.274 175.862 176.300 -0.275 0.000 1.224 92 D CA 0.090 54.033 54.000 -0.095 0.000 0.999 92 D CB -0.340 40.525 40.800 0.108 0.000 1.072 92 D HN 0.116 nan 8.370 nan 0.000 0.514 93 Y N 0.696 120.748 120.300 -0.414 0.000 2.301 93 Y HA 0.227 4.777 4.550 0.000 0.000 0.328 93 Y C 1.008 176.565 175.900 -0.572 0.000 1.242 93 Y CA -1.683 55.960 58.100 -0.763 0.000 1.323 93 Y CB 1.139 39.255 38.460 -0.573 0.000 1.266 93 Y HN 0.085 nan 8.280 nan 0.000 0.527 94 V N 1.761 121.399 119.914 -0.459 0.000 2.434 94 V HA -0.123 3.997 4.120 0.000 0.000 0.281 94 V C 0.937 177.025 176.094 -0.010 0.000 1.005 94 V CA 0.356 62.550 62.300 -0.176 0.000 1.089 94 V CB 0.115 31.882 31.823 -0.093 0.000 0.978 94 V HN 1.016 nan 8.190 nan 0.000 0.474 95 S N 2.052 117.756 115.700 0.008 0.000 2.441 95 S HA -0.209 4.261 4.470 0.000 0.000 0.242 95 S C 0.633 175.301 174.600 0.113 0.000 1.018 95 S CA 1.170 59.395 58.200 0.041 0.000 0.988 95 S CB -0.458 62.746 63.200 0.005 0.000 0.778 95 S HN 0.897 nan 8.310 nan 0.000 0.498 96 D N 0.712 121.153 120.400 0.069 0.000 2.249 96 D HA 0.319 4.959 4.640 0.000 0.000 0.246 96 D C 0.946 177.224 176.300 -0.037 0.000 1.114 96 D CA -0.678 53.348 54.000 0.042 0.000 0.854 96 D CB 1.047 41.861 40.800 0.024 0.000 1.132 96 D HN 0.071 nan 8.370 nan 0.000 0.461 97 R N 3.381 123.835 120.500 -0.078 0.000 2.083 97 R HA -0.194 4.146 4.340 0.000 0.000 0.237 97 R C 1.886 178.109 176.300 -0.128 0.000 1.137 97 R CA 1.650 57.601 56.100 -0.249 0.000 0.951 97 R CB -0.286 29.922 30.300 -0.153 0.000 0.851 97 R HN 0.591 nan 8.270 nan 0.000 0.434 98 A N 0.652 123.436 122.820 -0.059 0.000 1.894 98 A HA -0.335 3.985 4.320 0.000 0.000 0.220 98 A C 2.050 179.620 177.584 -0.023 0.000 1.237 98 A CA 2.155 54.173 52.037 -0.031 0.000 0.660 98 A CB -0.802 18.191 19.000 -0.011 0.000 0.835 98 A HN 0.576 nan 8.150 nan 0.000 0.461 99 Q N -2.828 116.968 119.800 -0.007 0.000 2.398 99 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 99 Q C 1.805 177.814 176.000 0.015 0.000 0.932 99 Q CA 0.871 56.686 55.803 0.020 0.000 0.916 99 Q CB 0.011 28.778 28.738 0.049 0.000 1.024 99 Q HN 0.928 nan 8.270 nan 0.000 0.504 100 H N -0.221 118.750 119.070 -0.164 0.000 2.363 100 H HA 0.011 4.567 4.556 0.000 0.000 0.301 100 H C 1.517 176.710 175.328 -0.225 0.000 1.074 100 H CA 1.586 57.475 56.048 -0.266 0.000 1.354 100 H CB 0.250 29.688 29.762 -0.541 0.000 1.397 100 H HN 0.134 nan 8.280 nan 0.000 0.516 101 M N 0.110 119.561 119.600 -0.248 0.000 2.619 101 M HA -0.027 4.453 4.480 0.000 0.000 0.251 101 M C 1.524 177.822 176.300 -0.003 0.000 1.106 101 M CA 0.988 56.175 55.300 -0.189 0.000 1.086 101 M CB -0.074 32.489 32.600 -0.061 0.000 1.465 101 M HN 0.303 nan 8.290 nan 0.000 0.506 102 K N 0.139 120.534 120.400 -0.009 0.000 2.141 102 K HA 0.007 4.327 4.320 0.000 0.000 0.202 102 K C 1.673 178.314 176.600 0.068 0.000 1.045 102 K CA 0.550 56.879 56.287 0.071 0.000 0.971 102 K CB 0.075 32.604 32.500 0.049 0.000 0.795 102 K HN 0.150 nan 8.250 nan 0.000 0.459 103 N N 1.780 120.491 118.700 0.017 0.000 2.104 103 N HA -0.150 4.590 4.740 0.000 0.000 0.190 103 N C 1.673 177.207 175.510 0.041 0.000 1.024 103 N CA 1.008 54.109 53.050 0.085 0.000 0.853 103 N CB -0.161 38.449 38.487 0.205 0.000 1.008 103 N HN 0.113 nan 8.380 nan 0.000 0.424 104 I N -0.511 119.925 120.570 -0.223 0.000 2.567 104 I HA -0.258 3.912 4.170 0.000 0.000 0.257 104 I C 0.455 176.428 176.117 -0.241 0.000 1.184 104 I CA 1.171 62.252 61.300 -0.365 0.000 1.451 104 I CB 0.038 37.559 38.000 -0.798 0.000 1.089 104 I HN 0.223 nan 8.210 nan 0.000 0.441 105 Y N -1.337 119.028 120.300 0.108 0.000 2.555 105 Y HA 0.182 4.732 4.550 0.000 0.000 0.259 105 Y C 0.127 176.136 175.900 0.181 0.000 1.179 105 Y CA -0.701 57.515 58.100 0.194 0.000 1.230 105 Y CB 0.217 38.727 38.460 0.083 0.000 1.146 105 Y HN -0.002 nan 8.280 nan 0.000 0.526 106 D N 0.756 121.274 120.400 0.196 0.000 2.412 106 D HA 0.212 4.852 4.640 0.000 0.000 0.224 106 D C -2.069 173.976 176.300 -0.425 0.000 1.093 106 D CA -2.576 51.394 54.000 -0.050 0.000 0.850 106 D CB 1.598 42.399 40.800 0.001 0.000 1.046 106 D HN -0.090 nan 8.370 nan 0.000 0.507 107 P HA -0.133 nan 4.420 nan 0.000 0.216 107 P C 0.787 177.683 177.300 -0.673 0.000 1.150 107 P CA 1.012 63.215 63.100 -1.495 0.000 0.837 107 P CB 0.123 31.321 31.700 -0.838 0.000 0.786 108 S N -2.802 112.681 115.700 -0.361 0.000 2.671 108 S HA 0.159 4.629 4.470 0.000 0.000 0.220 108 S C 0.913 175.419 174.600 -0.157 0.000 0.951 108 S CA -0.372 57.706 58.200 -0.204 0.000 0.932 108 S CB -0.703 62.413 63.200 -0.139 0.000 0.777 108 S HN -0.024 nan 8.310 nan 0.000 0.508 109 S N 0.791 116.398 115.700 -0.155 0.000 2.672 109 S HA 0.410 4.880 4.470 0.000 0.000 0.276 109 S C 1.116 175.622 174.600 -0.156 0.000 1.207 109 S CA -0.835 57.307 58.200 -0.097 0.000 1.002 109 S CB 1.133 64.354 63.200 0.035 0.000 0.998 109 S HN 0.415 nan 8.310 nan 0.000 0.542 110 R N 1.015 121.277 120.500 -0.396 0.000 2.153 110 R HA 0.053 4.393 4.340 0.000 0.000 0.218 110 R C 0.047 176.046 176.300 -0.502 0.000 1.072 110 R CA 0.828 56.545 56.100 -0.638 0.000 0.990 110 R CB 0.039 29.611 30.300 -1.213 0.000 0.889 110 R HN 0.738 nan 8.270 nan 0.000 0.452 111 W N 0.585 121.986 121.300 0.170 0.000 2.410 111 W HA 0.159 4.819 4.660 -0.000 0.000 0.400 111 W C -0.397 176.241 176.519 0.198 0.000 0.777 111 W CA -1.328 56.149 57.345 0.220 0.000 2.632 111 W CB -0.618 29.038 29.460 0.325 0.000 1.504 111 W HN -0.149 nan 8.180 nan 0.000 0.757 112 F N 1.776 121.795 119.950 0.116 0.000 2.602 112 F HA 0.031 4.558 4.527 0.000 0.000 0.385 112 F C 0.988 176.820 175.800 0.054 0.000 1.063 112 F CA 0.803 58.836 58.000 0.054 0.000 1.233 112 F CB 0.975 39.990 39.000 0.025 0.000 1.067 112 F HN -0.211 nan 8.300 nan 0.000 0.564 113 S N 4.714 120.308 115.700 -0.176 0.000 2.882 113 S HA 0.346 4.816 4.470 0.000 0.000 0.258 113 S C 0.136 174.512 174.600 -0.373 0.000 1.081 113 S CA -0.285 57.761 58.200 -0.257 0.000 0.886 113 S CB 0.717 63.831 63.200 -0.144 0.000 0.855 113 S HN 0.563 nan 8.310 nan 0.000 0.467 114 R N 0.672 120.969 120.500 -0.339 0.000 2.771 114 R HA 0.409 4.749 4.340 0.000 0.000 0.274 114 R C 0.171 176.523 176.300 0.086 0.000 0.987 114 R CA 0.079 56.099 56.100 -0.133 0.000 0.908 114 R CB 1.727 32.076 30.300 0.081 0.000 1.213 114 R HN 0.276 nan 8.270 nan 0.000 0.468 115 S N -0.443 115.331 115.700 0.122 0.000 2.486 115 S HA 0.120 4.590 4.470 0.000 0.000 0.220 115 S C 0.555 175.293 174.600 0.231 0.000 1.011 115 S CA -0.071 58.306 58.200 0.294 0.000 0.921 115 S CB 0.499 63.847 63.200 0.246 0.000 0.785 115 S HN 0.192 nan 8.310 nan 0.000 0.517 116 V N 1.999 122.020 119.914 0.179 0.000 2.540 116 V HA 0.465 4.585 4.120 0.000 0.000 0.302 116 V C -0.144 175.945 176.094 -0.009 0.000 1.035 116 V CA -0.988 61.352 62.300 0.067 0.000 0.873 116 V CB 1.804 33.655 31.823 0.047 0.000 0.992 116 V HN 0.287 nan 8.190 nan 0.000 0.428 117 R N 4.835 125.178 120.500 -0.262 0.000 2.347 117 R HA 0.337 4.677 4.340 0.000 0.000 0.304 117 R C -2.365 173.855 176.300 -0.133 0.000 1.072 117 R CA -1.348 54.476 56.100 -0.459 0.000 0.980 117 R CB 0.835 30.790 30.300 -0.576 0.000 0.986 117 R HN 0.464 nan 8.270 nan 0.000 0.448 118 P HA -0.030 nan 4.420 nan 0.000 0.264 118 P C -0.239 177.091 177.300 0.051 0.000 1.193 118 P CA 0.190 63.313 63.100 0.039 0.000 0.763 118 P CB 0.708 32.446 31.700 0.063 0.000 0.810 119 E N 1.282 121.532 120.200 0.083 0.000 2.268 119 E HA -0.098 4.252 4.350 0.000 0.000 0.195 119 E C 0.046 176.784 176.600 0.230 0.000 0.995 119 E CA 0.997 57.461 56.400 0.107 0.000 0.836 119 E CB 0.001 29.747 29.700 0.076 0.000 0.763 119 E HN 0.366 nan 8.360 nan 0.000 0.491 120 F N 1.969 121.944 119.950 0.041 0.000 2.552 120 F HA 0.313 4.840 4.527 0.000 0.000 0.369 120 F C -2.646 173.220 175.800 0.110 0.000 1.112 120 F CA -3.512 54.526 58.000 0.064 0.000 1.129 120 F CB 1.277 40.264 39.000 -0.021 0.000 1.360 120 F HN -0.263 nan 8.300 nan 0.000 0.473 121 P HA 0.302 nan 4.420 nan 0.000 0.256 121 P C 1.272 178.492 177.300 -0.133 0.000 1.689 121 P CA 0.006 63.084 63.100 -0.037 0.000 1.124 121 P CB 0.201 31.920 31.700 0.032 0.000 1.766 122 I N 0.893 121.241 120.570 -0.369 0.000 2.208 122 I HA -0.283 3.887 4.170 0.000 0.000 0.245 122 I C 1.640 177.687 176.117 -0.117 0.000 1.097 122 I CA 1.537 62.575 61.300 -0.438 0.000 1.363 122 I CB -0.527 37.203 38.000 -0.449 0.000 1.051 122 I HN 0.216 nan 8.210 nan 0.000 0.413 123 E N 0.942 121.078 120.200 -0.107 0.000 2.331 123 E HA -0.205 4.145 4.350 0.000 0.000 0.199 123 E C 1.912 178.434 176.600 -0.129 0.000 1.008 123 E CA 0.887 57.224 56.400 -0.105 0.000 0.843 123 E CB -0.119 29.529 29.700 -0.087 0.000 0.761 123 E HN 0.516 nan 8.360 nan 0.000 0.507 124 E N -0.920 119.206 120.200 -0.124 0.000 2.216 124 E HA -0.061 4.289 4.350 0.000 0.000 0.192 124 E C 1.017 177.442 176.600 -0.292 0.000 0.988 124 E CA 0.388 56.650 56.400 -0.230 0.000 0.834 124 E CB 0.006 29.520 29.700 -0.310 0.000 0.772 124 E HN 0.305 nan 8.360 nan 0.000 0.479 125 F N 0.934 120.806 119.950 -0.131 0.000 2.661 125 F HA 0.068 4.595 4.527 0.000 0.000 0.298 125 F C 0.842 176.585 175.800 -0.095 0.000 1.137 125 F CA 0.056 58.010 58.000 -0.077 0.000 1.454 125 F CB 0.009 38.991 39.000 -0.030 0.000 1.103 125 F HN -0.125 nan 8.300 nan 0.000 0.577 126 L N 2.420 123.618 121.223 -0.042 0.000 2.525 126 L HA -0.038 4.302 4.340 0.000 0.000 0.278 126 L C -1.325 175.422 176.870 -0.205 0.000 1.218 126 L CA -1.082 53.629 54.840 -0.217 0.000 0.878 126 L CB 0.140 41.858 42.059 -0.568 0.000 1.127 126 L HN -0.105 nan 8.230 nan 0.000 0.492 127 P HA 0.049 nan 4.420 nan 0.000 0.255 127 P C -1.145 176.255 177.300 0.167 0.000 1.301 127 P CA 0.477 63.626 63.100 0.082 0.000 0.817 127 P CB -0.077 31.724 31.700 0.169 0.000 1.259 128 Y N -3.239 117.063 120.300 0.004 0.000 2.705 128 Y HA 0.738 5.288 4.550 -0.000 0.000 0.332 128 Y C -0.188 175.707 175.900 -0.008 0.000 1.157 128 Y CA -2.156 55.942 58.100 -0.003 0.000 1.091 128 Y CB 0.686 39.144 38.460 -0.002 0.000 1.301 128 Y HN -0.510 nan 8.280 nan 0.000 0.488 129 K N 1.615 122.090 120.400 0.124 0.000 2.297 129 K HA 0.368 4.688 4.320 0.000 0.000 0.286 129 K C -0.484 176.153 176.600 0.062 0.000 1.053 129 K CA -0.161 56.145 56.287 0.032 0.000 0.940 129 K CB 0.974 33.501 32.500 0.045 0.000 1.019 129 K HN 0.762 nan 8.250 nan 0.000 0.475 130 T N 2.137 116.668 114.554 -0.039 0.000 2.701 130 T HA 0.011 4.361 4.350 0.000 0.000 0.303 130 T C 0.275 174.994 174.700 0.031 0.000 1.030 130 T CA -0.854 61.242 62.100 -0.007 0.000 1.010 130 T CB 0.294 69.132 68.868 -0.050 0.000 1.007 130 T HN 0.585 nan 8.240 nan 0.000 0.532 131 E N 0.601 120.819 120.200 0.029 0.000 2.409 131 E HA 0.086 4.436 4.350 0.000 0.000 0.257 131 E C -0.422 176.188 176.600 0.017 0.000 1.150 131 E CA -0.344 56.066 56.400 0.016 0.000 0.942 131 E CB 0.214 29.912 29.700 -0.003 0.000 0.979 131 E HN 0.394 nan 8.360 nan 0.000 0.447 132 S N 1.489 117.187 115.700 -0.003 0.000 2.560 132 S HA -0.047 4.423 4.470 0.000 0.000 0.284 132 S C 1.250 175.826 174.600 -0.040 0.000 1.327 132 S CA -0.114 58.073 58.200 -0.022 0.000 1.055 132 S CB 0.068 63.208 63.200 -0.100 0.000 0.868 132 S HN 0.667 nan 8.310 nan 0.000 0.506 133 H N 2.414 121.449 119.070 -0.058 0.000 2.457 133 H HA -0.067 4.489 4.556 0.000 0.000 0.297 133 H C 1.225 176.526 175.328 -0.045 0.000 1.092 133 H CA 1.597 57.593 56.048 -0.086 0.000 1.309 133 H CB -0.103 29.530 29.762 -0.215 0.000 1.382 133 H HN 0.726 nan 8.280 nan 0.000 0.535 134 E N 0.761 120.495 120.200 -0.776 0.000 2.072 134 E HA -0.125 4.225 4.350 0.000 0.000 0.191 134 E C 1.769 178.281 176.600 -0.147 0.000 0.985 134 E CA 0.978 57.119 56.400 -0.431 0.000 0.801 134 E CB 0.087 29.524 29.700 -0.438 0.000 0.750 134 E HN 0.501 nan 8.360 nan 0.000 0.452 135 D N 0.928 121.259 120.400 -0.114 0.000 2.144 135 D HA -0.157 4.483 4.640 0.000 0.000 0.199 135 D C 1.955 178.278 176.300 0.039 0.000 0.984 135 D CA 0.968 54.953 54.000 -0.026 0.000 0.834 135 D CB -0.203 40.579 40.800 -0.030 0.000 0.955 135 D HN 0.217 nan 8.370 nan 0.000 0.465 136 Q N 0.229 120.058 119.800 0.048 0.000 2.096 136 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 136 Q C 2.197 178.293 176.000 0.160 0.000 0.982 136 Q CA 1.560 57.431 55.803 0.112 0.000 0.850 136 Q CB -0.111 28.702 28.738 0.125 0.000 0.901 136 Q HN 0.246 nan 8.270 nan 0.000 0.422 137 A N 1.345 124.247 122.820 0.135 0.000 1.873 137 A HA -0.196 4.124 4.320 0.000 0.000 0.215 137 A C 1.885 179.510 177.584 0.068 0.000 1.186 137 A CA 1.432 53.516 52.037 0.078 0.000 0.616 137 A CB -0.301 18.667 19.000 -0.053 0.000 0.823 137 A HN 0.185 nan 8.150 nan 0.000 0.442 138 K N -1.856 118.588 120.400 0.074 0.000 2.160 138 K HA -0.200 4.120 4.320 0.000 0.000 0.206 138 K C 1.897 178.621 176.600 0.207 0.000 1.047 138 K CA 1.872 58.228 56.287 0.115 0.000 0.930 138 K CB -0.324 32.231 32.500 0.091 0.000 0.720 138 K HN 0.646 nan 8.250 nan 0.000 0.450 139 Y N 0.877 121.219 120.300 0.070 0.000 2.177 139 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 139 Y C 1.962 177.911 175.900 0.082 0.000 1.117 139 Y CA 0.701 58.848 58.100 0.079 0.000 1.114 139 Y CB -0.351 38.133 38.460 0.040 0.000 1.017 139 Y HN -0.090 nan 8.280 nan 0.000 0.505 140 L N 0.029 121.335 121.223 0.137 0.000 2.270 140 L HA -0.242 4.098 4.340 0.000 0.000 0.217 140 L C 2.286 179.111 176.870 -0.075 0.000 1.107 140 L CA 1.644 56.494 54.840 0.017 0.000 0.772 140 L CB -1.422 40.679 42.059 0.070 0.000 0.902 140 L HN 0.571 nan 8.230 nan 0.000 0.439 141 C N -1.125 118.162 119.300 -0.022 0.000 2.500 141 C HA -0.108 4.352 4.460 0.000 0.000 0.279 141 C C 2.742 177.681 174.990 -0.085 0.000 1.288 141 C CA 0.410 59.416 59.018 -0.020 0.000 1.710 141 C CB -0.872 26.898 27.740 0.051 0.000 2.052 141 C HN 0.649 nan 8.230 nan 0.000 0.488 142 H N -0.262 118.736 119.070 -0.120 0.000 2.489 142 H HA -0.074 4.482 4.556 0.000 0.000 0.293 142 H C 2.122 177.329 175.328 -0.202 0.000 1.066 142 H CA 1.827 57.789 56.048 -0.144 0.000 1.305 142 H CB 0.097 29.764 29.762 -0.160 0.000 1.386 142 H HN 0.404 nan 8.280 nan 0.000 0.551 143 V N 0.825 120.617 119.914 -0.203 0.000 2.302 143 V HA -0.201 3.919 4.120 0.000 0.000 0.243 143 V C 2.755 178.772 176.094 -0.129 0.000 1.036 143 V CA 0.983 63.165 62.300 -0.197 0.000 1.020 143 V CB -0.551 31.129 31.823 -0.238 0.000 0.657 143 V HN 0.255 nan 8.190 nan 0.000 0.453 144 L N -0.181 120.937 121.223 -0.176 0.000 2.042 144 L HA -0.184 4.156 4.340 0.000 0.000 0.210 144 L C 2.505 179.320 176.870 -0.091 0.000 1.076 144 L CA 1.296 55.994 54.840 -0.237 0.000 0.749 144 L CB -0.637 41.057 42.059 -0.609 0.000 0.893 144 L HN 0.203 nan 8.230 nan 0.000 0.432 145 V N -0.107 119.794 119.914 -0.022 0.000 2.307 145 V HA -0.259 3.861 4.120 0.000 0.000 0.245 145 V C 2.170 178.320 176.094 0.093 0.000 1.045 145 V CA 1.794 64.142 62.300 0.080 0.000 1.024 145 V CB -0.587 31.238 31.823 0.003 0.000 0.651 145 V HN 0.501 nan 8.190 nan 0.000 0.449 146 N N -0.134 118.582 118.700 0.027 0.000 2.331 146 N HA -0.089 4.651 4.740 0.000 0.000 0.180 146 N C 1.703 177.225 175.510 0.020 0.000 1.019 146 N CA 0.989 54.056 53.050 0.028 0.000 0.881 146 N CB -0.110 38.384 38.487 0.012 0.000 0.972 146 N HN 0.351 nan 8.380 nan 0.000 0.435 147 L N 0.596 121.827 121.223 0.013 0.000 2.093 147 L HA -0.125 4.215 4.340 0.000 0.000 0.208 147 L C 2.167 179.057 176.870 0.034 0.000 1.085 147 L CA 1.433 56.277 54.840 0.006 0.000 0.755 147 L CB -0.980 41.072 42.059 -0.011 0.000 0.904 147 L HN 0.111 nan 8.230 nan 0.000 0.435 148 Y N -0.007 120.277 120.300 -0.027 0.000 2.145 148 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 148 Y C 2.280 178.176 175.900 -0.007 0.000 1.145 148 Y CA 2.120 60.216 58.100 -0.007 0.000 1.148 148 Y CB -0.353 38.119 38.460 0.019 0.000 0.981 148 Y HN 0.223 nan 8.280 nan 0.000 0.507 149 I N 0.387 120.903 120.570 -0.089 0.000 2.179 149 I HA -0.341 3.829 4.170 0.000 0.000 0.242 149 I C 2.740 178.748 176.117 -0.182 0.000 1.088 149 I CA 1.331 62.526 61.300 -0.176 0.000 1.357 149 I CB -0.889 37.099 38.000 -0.021 0.000 1.051 149 I HN 0.354 nan 8.210 nan 0.000 0.409 150 A N 1.135 123.894 122.820 -0.102 0.000 1.883 150 A HA -0.197 4.123 4.320 0.000 0.000 0.217 150 A C 2.273 179.794 177.584 -0.105 0.000 1.186 150 A CA 1.775 53.764 52.037 -0.080 0.000 0.624 150 A CB -0.949 18.025 19.000 -0.044 0.000 0.822 150 A HN 0.440 nan 8.150 nan 0.000 0.444 151 I N 0.577 121.071 120.570 -0.126 0.000 2.676 151 I HA -0.151 4.019 4.170 0.000 0.000 0.259 151 I C 2.189 178.211 176.117 -0.159 0.000 1.194 151 I CA 1.360 62.591 61.300 -0.114 0.000 1.473 151 I CB -0.112 37.842 38.000 -0.077 0.000 1.096 151 I HN 0.474 nan 8.210 nan 0.000 0.443 152 S N -0.971 114.566 115.700 -0.272 0.000 2.556 152 S HA 0.069 4.539 4.470 0.000 0.000 0.216 152 S C 1.664 176.157 174.600 -0.177 0.000 0.970 152 S CA 0.262 58.297 58.200 -0.275 0.000 0.912 152 S CB -0.037 62.850 63.200 -0.522 0.000 0.790 152 S HN 0.436 nan 8.310 nan 0.000 0.504 153 S N 1.637 117.251 115.700 -0.144 0.000 2.502 153 S HA 0.532 5.002 4.470 0.000 0.000 0.228 153 S C 0.440 175.001 174.600 -0.064 0.000 1.061 153 S CA -0.012 58.133 58.200 -0.092 0.000 0.935 153 S CB -0.569 62.583 63.200 -0.081 0.000 0.809 153 S HN 0.623 nan 8.310 nan 0.000 0.510 154 L N 0.000 121.186 121.223 -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 54.813 54.840 -0.044 0.000 0.813 154 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502