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 3lvh_1_E DATA FIRST_RESID 89 DATA SEQUENCE IAQADRLTQE PESIRKWREE QRKRLQELDA ASKVMEQEWR EKAKKDLEEW DATA SEQUENCE NQRQSEQVEK NKINNRIAXX XXXXXXXXXX X????????? ?????????? DATA SEQUENCE ?????????? ????? 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 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.122 176.117 0.008 0.000 1.063 89 I CA 0.000 61.304 61.300 0.007 0.000 1.566 89 I CB 0.000 38.004 38.000 0.006 0.000 1.214 90 A N -0.326 122.498 122.820 0.007 0.000 1.917 90 A HA 0.638 4.958 4.320 -0.000 0.000 0.200 90 A C 0.762 178.348 177.584 0.004 0.000 1.671 90 A CA 1.473 53.514 52.037 0.005 0.000 1.034 90 A CB 0.243 19.246 19.000 0.005 0.000 1.057 90 A HN 1.939 nan 8.150 nan 0.000 0.507 91 Q N -2.728 117.074 119.800 0.003 0.000 2.501 91 Q HA 0.790 5.130 4.340 -0.000 0.000 0.288 91 Q C -0.822 175.180 176.000 0.003 0.000 1.051 91 Q CA -0.154 55.652 55.803 0.004 0.000 0.788 91 Q CB 1.779 30.520 28.738 0.006 0.000 1.469 91 Q HN 0.975 nan 8.270 nan 0.000 0.416 92 A N 0.759 123.581 122.820 0.004 0.000 2.898 92 A HA 0.285 4.605 4.320 -0.000 0.000 0.192 92 A C -0.665 176.921 177.584 0.003 0.000 1.090 92 A CA -0.055 51.984 52.037 0.003 0.000 1.273 92 A CB -0.192 18.809 19.000 0.002 0.000 1.224 92 A HN 0.643 nan 8.150 nan 0.000 0.561 93 D N -0.174 120.229 120.400 0.005 0.000 2.454 93 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 93 D C 1.618 177.922 176.300 0.006 0.000 1.143 93 D CA 1.204 55.209 54.000 0.007 0.000 0.972 93 D CB 0.137 40.944 40.800 0.011 0.000 1.070 93 D HN 0.236 nan 8.370 nan 0.000 0.433 94 R N -0.662 119.842 120.500 0.007 0.000 3.229 94 R HA -0.195 4.145 4.340 -0.000 0.000 0.177 94 R C 1.229 177.532 176.300 0.007 0.000 0.809 94 R CA 1.563 57.665 56.100 0.003 0.000 1.390 94 R CB -1.968 28.331 30.300 -0.001 0.000 0.731 94 R HN 0.306 nan 8.270 nan 0.000 0.645 95 L N 2.451 123.677 121.223 0.005 0.000 2.865 95 L HA -0.103 4.237 4.340 -0.000 0.000 0.249 95 L C 0.996 177.873 176.870 0.013 0.000 1.187 95 L CA 2.909 57.753 54.840 0.007 0.000 0.856 95 L CB -1.228 40.834 42.059 0.005 0.000 1.023 95 L HN 0.908 nan 8.230 nan 0.000 0.461 96 T N -7.033 107.531 114.554 0.017 0.000 3.100 96 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 96 T C 1.386 176.104 174.700 0.032 0.000 0.893 96 T CA -0.372 61.742 62.100 0.022 0.000 0.882 96 T CB 0.042 68.921 68.868 0.019 0.000 1.266 96 T HN 0.112 nan 8.240 nan 0.000 0.528 97 Q N 0.395 120.213 119.800 0.030 0.000 2.432 97 Q HA 0.249 4.589 4.340 -0.000 0.000 0.205 97 Q C 1.421 177.450 176.000 0.049 0.000 0.945 97 Q CA 0.864 56.692 55.803 0.040 0.000 0.924 97 Q CB 0.334 29.089 28.738 0.028 0.000 1.016 97 Q HN 0.485 nan 8.270 nan 0.000 0.503 98 E N -1.410 118.811 120.200 0.034 0.000 2.441 98 E HA 0.097 4.447 4.350 -0.000 0.000 0.212 98 E C -1.285 175.338 176.600 0.039 0.000 0.840 98 E CA -0.317 56.097 56.400 0.024 0.000 1.143 98 E CB 0.108 29.804 29.700 -0.008 0.000 1.153 98 E HN 0.113 nan 8.360 nan 0.000 0.539 99 P HA -0.091 nan 4.420 nan 0.000 0.216 99 P C 1.269 178.602 177.300 0.054 0.000 1.153 99 P CA 1.257 64.379 63.100 0.037 0.000 0.848 99 P CB 0.341 32.057 31.700 0.026 0.000 0.787 100 E N -1.055 119.184 120.200 0.065 0.000 2.190 100 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 100 E C 2.075 178.750 176.600 0.125 0.000 0.978 100 E CA 0.568 57.011 56.400 0.072 0.000 0.839 100 E CB -0.772 28.961 29.700 0.056 0.000 0.787 100 E HN -0.021 nan 8.360 nan 0.000 0.473 101 S N 1.054 116.850 115.700 0.160 0.000 2.359 101 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 101 S C 2.201 177.025 174.600 0.372 0.000 1.038 101 S CA 1.985 60.369 58.200 0.306 0.000 1.051 101 S CB -0.566 62.755 63.200 0.202 0.000 0.944 101 S HN 0.430 nan 8.310 nan 0.000 0.433 102 I N -0.380 120.299 120.570 0.182 0.000 2.335 102 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 102 I C 2.568 178.796 176.117 0.185 0.000 1.129 102 I CA 1.458 62.848 61.300 0.149 0.000 1.402 102 I CB -0.534 37.502 38.000 0.060 0.000 1.069 102 I HN 0.207 nan 8.210 nan 0.000 0.424 103 R N 1.864 122.454 120.500 0.150 0.000 2.096 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.229 103 R C 2.419 178.784 176.300 0.108 0.000 1.134 103 R CA 2.342 58.504 56.100 0.105 0.000 0.917 103 R CB -0.232 30.109 30.300 0.068 0.000 0.832 103 R HN 0.390 nan 8.270 nan 0.000 0.430 104 K N -0.380 120.071 120.400 0.086 0.000 2.032 104 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 104 K C 2.118 178.701 176.600 -0.029 0.000 1.054 104 K CA 2.181 58.451 56.287 -0.030 0.000 0.941 104 K CB -0.412 31.964 32.500 -0.208 0.000 0.720 104 K HN 0.389 nan 8.250 nan 0.000 0.449 105 W N 1.441 122.741 121.300 -0.000 0.000 2.311 105 W HA -0.225 4.435 4.660 0.000 0.000 0.326 105 W C 2.409 178.928 176.519 -0.000 0.000 1.239 105 W CA 1.095 58.440 57.345 -0.000 0.000 1.258 105 W CB -0.587 28.873 29.460 -0.000 0.000 1.165 105 W HN 0.173 nan 8.180 nan 0.000 0.466 106 R N 0.301 120.956 120.500 0.257 0.000 2.096 106 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 106 R C 1.403 177.754 176.300 0.084 0.000 1.134 106 R CA 1.326 57.508 56.100 0.137 0.000 0.917 106 R CB -1.438 28.924 30.300 0.103 0.000 0.832 106 R HN 0.171 nan 8.270 nan 0.000 0.430 107 E N 1.354 121.593 120.200 0.065 0.000 2.482 107 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 107 E C 0.971 177.580 176.600 0.015 0.000 1.147 107 E CA 0.632 57.052 56.400 0.034 0.000 0.912 107 E CB -0.013 29.702 29.700 0.026 0.000 0.938 107 E HN 0.536 nan 8.360 nan 0.000 0.519 108 E N -1.496 118.714 120.200 0.017 0.000 2.535 108 E HA 0.019 4.369 4.350 -0.000 0.000 0.216 108 E C 1.367 177.966 176.600 -0.003 0.000 0.845 108 E CA 0.081 56.472 56.400 -0.016 0.000 1.306 108 E CB -0.170 29.488 29.700 -0.068 0.000 1.291 108 E HN -0.133 nan 8.360 nan 0.000 0.635 109 Q N 0.684 120.503 119.800 0.030 0.000 2.403 109 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 109 Q C 1.323 177.340 176.000 0.028 0.000 0.932 109 Q CA 0.868 56.695 55.803 0.039 0.000 0.945 109 Q CB 0.626 29.410 28.738 0.077 0.000 1.045 109 Q HN 0.582 nan 8.270 nan 0.000 0.511 110 R N -1.270 119.243 120.500 0.022 0.000 2.487 110 R HA 0.213 4.553 4.340 -0.000 0.000 0.272 110 R C 1.493 177.798 176.300 0.007 0.000 0.928 110 R CA -0.177 55.932 56.100 0.016 0.000 1.077 110 R CB 0.265 30.576 30.300 0.019 0.000 1.265 110 R HN -0.221 nan 8.270 nan 0.000 0.537 111 K N 0.785 121.187 120.400 0.003 0.000 2.374 111 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 111 K C 0.716 177.312 176.600 -0.007 0.000 1.023 111 K CA 0.045 56.330 56.287 -0.004 0.000 1.103 111 K CB 0.289 32.783 32.500 -0.009 0.000 0.848 111 K HN 0.033 nan 8.250 nan 0.000 0.528 112 R N 1.272 121.769 120.500 -0.004 0.000 1.121 112 R HA 0.096 4.436 4.340 -0.000 0.000 0.083 112 R C 0.981 177.280 176.300 -0.002 0.000 1.153 112 R CA -0.057 56.040 56.100 -0.005 0.000 2.054 112 R CB -1.200 29.100 30.300 -0.000 0.000 0.854 112 R HN 0.077 nan 8.270 nan 0.000 0.703 113 L N 0.235 121.460 121.223 0.003 0.000 6.998 113 L HA -0.430 3.910 4.340 -0.000 0.000 0.153 113 L C 0.965 177.833 176.870 -0.002 0.000 1.261 113 L CA 3.091 57.932 54.840 0.002 0.000 1.569 113 L CB -1.205 40.856 42.059 0.004 0.000 2.621 113 L HN 0.978 nan 8.230 nan 0.000 1.065 114 Q N -1.838 117.960 119.800 -0.005 0.000 1.748 114 Q HA -0.387 3.953 4.340 -0.000 0.000 0.350 114 Q C 1.044 177.038 176.000 -0.011 0.000 0.773 114 Q CA 2.866 58.663 55.803 -0.009 0.000 0.909 114 Q CB -1.664 27.068 28.738 -0.009 0.000 3.006 114 Q HN 0.811 nan 8.270 nan 0.000 0.690 115 E N -0.300 119.892 120.200 -0.012 0.000 2.464 115 E HA -0.302 4.048 4.350 -0.000 0.000 0.250 115 E C 1.643 178.236 176.600 -0.012 0.000 1.063 115 E CA 2.795 59.187 56.400 -0.013 0.000 1.155 115 E CB -0.665 29.029 29.700 -0.010 0.000 1.041 115 E HN 0.386 nan 8.360 nan 0.000 0.495 116 L N 0.507 121.727 121.223 -0.006 0.000 1.941 116 L HA -0.218 4.122 4.340 -0.000 0.000 0.224 116 L C 2.272 179.140 176.870 -0.004 0.000 1.081 116 L CA 2.453 57.292 54.840 -0.000 0.000 0.784 116 L CB -1.452 40.609 42.059 0.005 0.000 0.894 116 L HN 0.266 nan 8.230 nan 0.000 0.436 117 D N -1.236 119.161 120.400 -0.005 0.000 2.133 117 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 117 D C 2.092 178.378 176.300 -0.023 0.000 0.997 117 D CA 1.359 55.354 54.000 -0.008 0.000 0.840 117 D CB 0.025 40.821 40.800 -0.006 0.000 0.947 117 D HN 0.362 nan 8.370 nan 0.000 0.452 118 A N 0.636 123.441 122.820 -0.026 0.000 1.883 118 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 118 A C 2.348 179.897 177.584 -0.059 0.000 1.186 118 A CA 2.497 54.510 52.037 -0.040 0.000 0.624 118 A CB -1.277 17.702 19.000 -0.034 0.000 0.822 118 A HN 0.306 nan 8.150 nan 0.000 0.444 119 A N -0.748 122.043 122.820 -0.048 0.000 1.883 119 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 119 A C 2.514 180.035 177.584 -0.104 0.000 1.339 119 A CA 2.906 54.910 52.037 -0.056 0.000 0.692 119 A CB -1.410 17.579 19.000 -0.018 0.000 0.845 119 A HN 0.529 nan 8.150 nan 0.000 0.467 120 S N -1.129 114.525 115.700 -0.077 0.000 2.368 120 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 120 S C 1.997 176.473 174.600 -0.207 0.000 1.029 120 S CA 1.556 59.690 58.200 -0.111 0.000 0.988 120 S CB -0.301 62.917 63.200 0.030 0.000 0.838 120 S HN 0.560 nan 8.310 nan 0.000 0.462 121 K N 0.547 120.871 120.400 -0.128 0.000 2.000 121 K HA -0.173 4.147 4.320 -0.000 0.000 0.218 121 K C 2.136 178.618 176.600 -0.197 0.000 1.053 121 K CA 2.093 58.306 56.287 -0.122 0.000 0.946 121 K CB -0.700 31.753 32.500 -0.080 0.000 0.723 121 K HN 0.471 nan 8.250 nan 0.000 0.446 122 V N -1.533 118.262 119.914 -0.197 0.000 2.379 122 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 122 V C 2.079 177.949 176.094 -0.373 0.000 1.044 122 V CA 1.230 63.399 62.300 -0.218 0.000 1.036 122 V CB -0.489 31.246 31.823 -0.147 0.000 0.664 122 V HN 0.161 nan 8.190 nan 0.000 0.453 123 M N 1.018 120.332 119.600 -0.477 0.000 2.279 123 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 123 M C 1.992 177.213 176.300 -1.797 0.000 1.062 123 M CA 2.023 56.836 55.300 -0.812 0.000 1.099 123 M CB -1.335 30.904 32.600 -0.603 0.000 1.394 123 M HN 0.772 nan 8.290 nan 0.000 0.426 124 E N 0.927 120.292 120.200 -1.390 0.000 2.001 124 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 124 E C 1.928 178.134 176.600 -0.655 0.000 1.002 124 E CA 1.806 57.576 56.400 -1.050 0.000 0.819 124 E CB -0.658 28.860 29.700 -0.303 0.000 0.769 124 E HN 0.431 nan 8.360 nan 0.000 0.454 125 Q N 0.262 119.847 119.800 -0.358 0.000 2.376 125 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 125 Q C 1.485 177.377 176.000 -0.180 0.000 0.986 125 Q CA 2.009 57.701 55.803 -0.185 0.000 0.886 125 Q CB -0.040 28.618 28.738 -0.133 0.000 0.927 125 Q HN 0.383 nan 8.270 nan 0.000 0.457 126 E N 0.252 120.260 120.200 -0.319 0.000 2.048 126 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 126 E C 1.696 178.275 176.600 -0.035 0.000 0.956 126 E CA 1.491 57.780 56.400 -0.184 0.000 0.846 126 E CB -1.036 28.540 29.700 -0.207 0.000 0.827 126 E HN 0.452 nan 8.360 nan 0.000 0.466 127 W N 1.729 123.026 121.300 -0.006 0.000 2.321 127 W HA -0.155 4.505 4.660 -0.000 0.000 0.285 127 W C 1.723 178.237 176.519 -0.009 0.000 1.213 127 W CA 1.367 58.707 57.345 -0.008 0.000 1.205 127 W CB -1.123 28.331 29.460 -0.009 0.000 1.134 127 W HN 0.040 nan 8.180 nan 0.000 0.549 128 R N 0.971 121.792 120.500 0.536 0.000 2.073 128 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 128 R C 2.273 178.664 176.300 0.152 0.000 1.120 128 R CA 1.726 58.025 56.100 0.333 0.000 0.967 128 R CB -0.693 29.783 30.300 0.293 0.000 0.862 128 R HN 0.572 nan 8.270 nan 0.000 0.436 129 E N 1.171 121.431 120.200 0.101 0.000 2.267 129 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 129 E C 1.578 178.217 176.600 0.064 0.000 0.998 129 E CA 1.265 57.700 56.400 0.058 0.000 0.830 129 E CB 0.023 29.739 29.700 0.026 0.000 0.751 129 E HN 0.181 nan 8.360 nan 0.000 0.491 130 K N 0.502 120.957 120.400 0.093 0.000 2.044 130 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 130 K C 2.246 178.883 176.600 0.062 0.000 1.049 130 K CA 1.059 57.394 56.287 0.081 0.000 0.945 130 K CB -0.188 32.379 32.500 0.112 0.000 0.724 130 K HN 0.217 nan 8.250 nan 0.000 0.440 131 A N 2.233 125.095 122.820 0.070 0.000 1.986 131 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 131 A C 1.899 179.496 177.584 0.022 0.000 1.171 131 A CA 2.138 54.193 52.037 0.029 0.000 0.640 131 A CB -0.519 18.497 19.000 0.026 0.000 0.811 131 A HN 0.440 nan 8.150 nan 0.000 0.451 132 K N -1.391 119.033 120.400 0.040 0.000 2.243 132 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 132 K C 1.857 178.483 176.600 0.044 0.000 1.051 132 K CA 0.796 57.106 56.287 0.039 0.000 0.970 132 K CB -0.102 32.423 32.500 0.042 0.000 0.755 132 K HN 0.101 nan 8.250 nan 0.000 0.465 133 K N 2.058 122.483 120.400 0.042 0.000 1.987 133 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 133 K C 1.799 178.426 176.600 0.045 0.000 1.051 133 K CA 2.560 58.871 56.287 0.042 0.000 0.942 133 K CB -0.478 32.045 32.500 0.039 0.000 0.722 133 K HN 0.584 nan 8.250 nan 0.000 0.444 134 D N 0.269 120.690 120.400 0.036 0.000 2.144 134 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 134 D C 2.104 178.437 176.300 0.054 0.000 0.984 134 D CA 0.782 54.803 54.000 0.034 0.000 0.834 134 D CB -0.451 40.351 40.800 0.003 0.000 0.955 134 D HN 0.052 nan 8.370 nan 0.000 0.465 135 L N 0.674 121.920 121.223 0.039 0.000 1.970 135 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 135 L C 2.177 179.144 176.870 0.161 0.000 1.071 135 L CA 1.948 56.830 54.840 0.069 0.000 0.751 135 L CB -0.578 41.507 42.059 0.043 0.000 0.889 135 L HN 0.069 nan 8.230 nan 0.000 0.432 136 E N -1.090 119.179 120.200 0.115 0.000 2.333 136 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 136 E C 1.872 178.543 176.600 0.118 0.000 1.007 136 E CA 0.765 57.232 56.400 0.112 0.000 0.845 136 E CB 0.022 29.765 29.700 0.073 0.000 0.766 136 E HN 0.515 nan 8.360 nan 0.000 0.507 137 E N 0.606 120.879 120.200 0.122 0.000 2.000 137 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 137 E C 1.358 178.065 176.600 0.179 0.000 1.011 137 E CA 1.463 57.935 56.400 0.119 0.000 0.836 137 E CB -0.310 29.454 29.700 0.106 0.000 0.778 137 E HN 0.268 nan 8.360 nan 0.000 0.462 138 W N 1.843 123.146 121.300 0.006 0.000 2.286 138 W HA -0.382 4.278 4.660 -0.000 0.000 0.341 138 W C 2.354 178.875 176.519 0.004 0.000 1.359 138 W CA 2.572 59.920 57.345 0.004 0.000 1.269 138 W CB -1.364 28.098 29.460 0.004 0.000 1.123 138 W HN 0.224 nan 8.180 nan 0.000 0.467 139 N N -0.177 118.633 118.700 0.184 0.000 2.027 139 N HA -0.295 4.445 4.740 -0.000 0.000 0.200 139 N C 1.822 177.308 175.510 -0.039 0.000 1.042 139 N CA 2.780 55.837 53.050 0.011 0.000 0.871 139 N CB -1.149 37.384 38.487 0.076 0.000 1.063 139 N HN 0.516 nan 8.380 nan 0.000 0.438 140 Q N -0.140 119.664 119.800 0.007 0.000 1.948 140 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 140 Q C 2.374 178.360 176.000 -0.023 0.000 0.992 140 Q CA 1.829 57.629 55.803 -0.005 0.000 0.849 140 Q CB -0.224 28.524 28.738 0.016 0.000 0.918 140 Q HN 0.332 nan 8.270 nan 0.000 0.421 141 R N -0.001 120.496 120.500 -0.005 0.000 2.134 141 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 141 R C 2.437 178.704 176.300 -0.054 0.000 1.143 141 R CA 2.013 58.106 56.100 -0.011 0.000 0.957 141 R CB -0.084 30.230 30.300 0.023 0.000 0.867 141 R HN 0.359 nan 8.270 nan 0.000 0.441 142 Q N -0.147 119.584 119.800 -0.116 0.000 2.014 142 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 142 Q C 2.178 178.104 176.000 -0.123 0.000 0.993 142 Q CA 2.204 57.901 55.803 -0.176 0.000 0.850 142 Q CB -0.340 28.188 28.738 -0.351 0.000 0.916 142 Q HN 0.357 nan 8.270 nan 0.000 0.417 143 S N 1.616 117.249 115.700 -0.113 0.000 2.435 143 S HA -0.271 4.199 4.470 -0.000 0.000 0.250 143 S C 1.844 176.412 174.600 -0.054 0.000 1.065 143 S CA 2.182 60.336 58.200 -0.077 0.000 1.243 143 S CB -0.637 62.528 63.200 -0.058 0.000 1.158 143 S HN 0.462 nan 8.310 nan 0.000 0.430 144 E N 0.924 121.100 120.200 -0.040 0.000 2.051 144 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 144 E C 2.526 179.109 176.600 -0.028 0.000 0.991 144 E CA 1.081 57.464 56.400 -0.028 0.000 0.799 144 E CB -0.169 29.520 29.700 -0.019 0.000 0.748 144 E HN 0.384 nan 8.360 nan 0.000 0.449 145 Q N 0.439 120.221 119.800 -0.031 0.000 1.993 145 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 145 Q C 2.715 178.695 176.000 -0.033 0.000 0.984 145 Q CA 1.781 57.568 55.803 -0.027 0.000 0.837 145 Q CB -0.759 27.963 28.738 -0.026 0.000 0.902 145 Q HN 0.439 nan 8.270 nan 0.000 0.423 146 V N -0.506 119.380 119.914 -0.047 0.000 2.688 146 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 146 V C 2.001 178.072 176.094 -0.038 0.000 1.084 146 V CA 2.192 64.464 62.300 -0.047 0.000 1.103 146 V CB -0.394 31.390 31.823 -0.066 0.000 0.688 146 V HN 0.091 nan 8.190 nan 0.000 0.480 147 E N 0.958 121.137 120.200 -0.036 0.000 2.076 147 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 147 E C 2.223 178.810 176.600 -0.022 0.000 0.979 147 E CA 1.369 57.752 56.400 -0.028 0.000 0.807 147 E CB -0.343 29.341 29.700 -0.027 0.000 0.761 147 E HN 0.673 nan 8.360 nan 0.000 0.454 148 K N 0.093 120.481 120.400 -0.020 0.000 2.148 148 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 148 K C 1.831 178.423 176.600 -0.014 0.000 1.050 148 K CA 0.997 57.275 56.287 -0.015 0.000 0.942 148 K CB -0.111 32.382 32.500 -0.013 0.000 0.724 148 K HN 0.190 nan 8.250 nan 0.000 0.446 149 N N 0.673 119.363 118.700 -0.018 0.000 2.002 149 N HA -0.223 4.516 4.740 -0.000 0.000 0.199 149 N C 1.561 177.062 175.510 -0.015 0.000 1.060 149 N CA 1.490 54.530 53.050 -0.017 0.000 0.867 149 N CB -0.093 38.381 38.487 -0.022 0.000 1.069 149 N HN 0.098 nan 8.380 nan 0.000 0.430 150 K N 1.036 121.426 120.400 -0.017 0.000 2.127 150 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 150 K C 2.262 178.855 176.600 -0.012 0.000 1.047 150 K CA 1.329 57.607 56.287 -0.014 0.000 0.927 150 K CB -0.592 31.898 32.500 -0.016 0.000 0.716 150 K HN 0.468 nan 8.250 nan 0.000 0.450 151 I N -0.130 120.433 120.570 -0.011 0.000 2.229 151 I HA -0.279 3.891 4.170 -0.000 0.000 0.250 151 I C 0.309 176.422 176.117 -0.008 0.000 1.096 151 I CA 1.284 62.579 61.300 -0.009 0.000 1.358 151 I CB -0.401 37.594 38.000 -0.009 0.000 1.047 151 I HN -0.006 nan 8.210 nan 0.000 0.422 152 N N 1.716 120.411 118.700 -0.008 0.000 2.467 152 N HA 0.178 4.918 4.740 -0.000 0.000 0.262 152 N C 0.052 175.559 175.510 -0.007 0.000 1.234 152 N CA 0.192 53.238 53.050 -0.006 0.000 0.952 152 N CB 0.289 38.772 38.487 -0.006 0.000 1.158 152 N HN 0.373 nan 8.380 nan 0.000 0.463 153 N N -0.730 117.966 118.700 -0.006 0.000 2.818 153 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 153 N C -0.170 175.337 175.510 -0.006 0.000 1.108 153 N CA 0.349 53.395 53.050 -0.005 0.000 0.745 153 N CB -0.238 38.245 38.487 -0.006 0.000 1.104 153 N HN 0.526 nan 8.380 nan 0.000 0.557 154 R N -0.310 120.187 120.500 -0.005 0.000 2.637 154 R HA 0.124 4.464 4.340 -0.000 0.000 0.262 154 R C 0.282 176.579 176.300 -0.005 0.000 0.959 154 R CA 0.056 56.153 56.100 -0.006 0.000 1.061 154 R CB 0.386 30.682 30.300 -0.006 0.000 1.610 154 R HN 0.120 nan 8.270 nan 0.000 0.548 155 I N -0.532 120.036 120.570 -0.004 0.000 3.555 155 I HA 0.590 4.760 4.170 -0.000 0.000 0.343 155 I C 0.175 176.290 176.117 -0.003 0.000 1.426 155 I CA -1.633 59.665 61.300 -0.004 0.000 1.157 155 I CB -0.625 37.373 38.000 -0.004 0.000 1.526 155 I HN 0.173 nan 8.210 nan 0.000 0.461 203 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 203 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 203 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 203 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 203 ? HN 0.000 nan 9999.000 nan 0.000 0.000