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 3lvg_1_E DATA FIRST_RESID 1 DATA SEQUENCE ????????X? ?????XXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXIA QADRLTQEPE DATA SEQUENCE SIRKWREEQR KRLQELDAAS KVMEQEWREK AKKDLEEWNQ RQSEQVEKNK DATA SEQUENCE INNRIAXXXX XXXXXXXXX? ?????????? ?????????? ?????????? 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 1 ? HA 0.000 nan 9999.000 nan 0.000 0.000 1 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? CA 0.000 9999.000 9999.000 0.001 0.000 0.000 1 ? CB 0.000 9999.000 9999.000 0.003 0.000 0.000 90 A N -0.325 122.499 122.820 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 53.513 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 1.938 nan 8.150 nan 0.000 0.507 91 Q N -2.727 117.075 119.800 0.003 0.000 2.501 91 Q HA 0.790 5.130 4.340 -0.000 0.000 0.288 91 Q C -0.822 175.179 176.000 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 30.521 28.738 0.006 0.000 1.469 91 Q HN 0.975 nan 8.270 nan 0.000 0.416 92 A N 0.761 123.583 122.820 0.004 0.000 2.898 92 A HA 0.285 4.605 4.320 -0.000 0.000 0.192 92 A C -0.666 176.920 177.584 0.004 0.000 1.090 92 A CA -0.055 51.984 52.037 0.003 0.000 1.273 92 A CB -0.193 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 -0.175 120.228 120.400 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 55.208 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 -0.194 4.146 4.340 -0.000 0.000 0.177 94 R C 1.227 177.531 176.300 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 2.452 123.678 121.223 0.005 0.000 2.865 95 L HA -0.103 4.237 4.340 -0.000 0.000 0.249 95 L C 0.996 177.874 176.870 0.013 0.000 1.187 95 L CA 2.908 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 -7.030 107.534 114.554 0.017 0.000 3.100 96 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 96 T C 1.386 176.105 174.700 0.032 0.000 0.893 96 T CA -0.371 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 1.420 177.449 176.000 0.049 0.000 0.945 97 Q CA 0.864 56.691 55.803 0.040 0.000 0.924 97 Q CB 0.334 29.088 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 56.098 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 1.270 178.602 177.300 0.054 0.000 1.153 99 P CA 1.258 64.380 63.100 0.037 0.000 0.848 99 P CB 0.341 32.056 31.700 0.026 0.000 0.787 100 E N -1.054 119.184 120.200 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 28.962 29.700 0.056 0.000 0.787 100 E HN -0.021 nan 8.360 nan 0.000 0.473 101 S N 1.055 116.851 115.700 0.160 0.000 2.359 101 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 101 S C 2.202 177.025 174.600 0.372 0.000 1.038 101 S CA 1.987 60.370 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 -0.377 120.302 120.570 0.182 0.000 2.335 102 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 102 I C 2.567 178.795 176.117 0.185 0.000 1.129 102 I CA 1.459 62.848 61.300 0.149 0.000 1.402 102 I CB -0.534 37.501 38.000 0.060 0.000 1.069 102 I HN 0.207 nan 8.210 nan 0.000 0.424 103 R N 1.865 122.454 120.500 0.150 0.000 2.096 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.229 103 R C 2.419 178.783 176.300 0.108 0.000 1.134 103 R CA 2.344 58.507 56.100 0.105 0.000 0.917 103 R CB -0.233 30.108 30.300 0.068 0.000 0.832 103 R HN 0.390 nan 8.270 nan 0.000 0.430 104 K N -0.381 120.071 120.400 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 2.184 58.453 56.287 -0.030 0.000 0.941 104 K CB -0.412 31.963 32.500 -0.208 0.000 0.720 104 K HN 0.390 nan 8.250 nan 0.000 0.449 105 W N 1.440 122.740 121.300 -0.000 0.000 2.311 105 W HA -0.225 4.435 4.660 0.000 0.000 0.326 105 W C 2.410 178.928 176.519 -0.000 0.000 1.239 105 W CA 1.094 58.439 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 0.172 nan 8.180 nan 0.000 0.466 106 R N 0.303 120.957 120.500 0.257 0.000 2.096 106 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 106 R C 1.403 177.753 176.300 0.084 0.000 1.134 106 R CA 1.327 57.510 56.100 0.137 0.000 0.917 106 R CB -1.439 28.923 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 -0.014 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 -1.498 118.712 120.200 0.017 0.000 2.535 108 E HA 0.019 4.369 4.350 -0.000 0.000 0.216 108 E C 1.367 177.965 176.600 -0.003 0.000 0.845 108 E CA 0.081 56.471 56.400 -0.015 0.000 1.306 108 E CB -0.170 29.489 29.700 -0.068 0.000 1.291 108 E HN -0.133 nan 8.360 nan 0.000 0.635 109 Q N 0.685 120.503 119.800 0.030 0.000 2.403 109 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 109 Q C 1.322 177.339 176.000 0.028 0.000 0.932 109 Q CA 0.868 56.694 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 0.583 nan 8.270 nan 0.000 0.511 110 R N -1.271 119.242 120.500 0.022 0.000 2.487 110 R HA 0.213 4.553 4.340 -0.000 0.000 0.272 110 R C 1.493 177.797 176.300 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 0.786 121.188 120.400 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 56.329 56.287 -0.004 0.000 1.103 111 K CB 0.289 32.784 32.500 -0.009 0.000 0.848 111 K HN 0.033 nan 8.250 nan 0.000 0.528 112 R N 1.273 121.771 120.500 -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 0.233 121.457 121.223 0.003 0.000 6.998 113 L HA -0.430 3.910 4.340 -0.000 0.000 0.153 113 L C 0.964 177.832 176.870 -0.002 0.000 1.261 113 L CA 3.090 57.931 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 -1.838 117.959 119.800 -0.005 0.000 1.748 114 Q HA -0.387 3.953 4.340 -0.000 0.000 0.350 114 Q C 1.044 177.037 176.000 -0.011 0.000 0.773 114 Q CA 2.864 58.662 55.803 -0.009 0.000 0.909 114 Q CB -1.664 27.069 28.738 -0.009 0.000 3.006 114 Q HN 0.811 nan 8.270 nan 0.000 0.690 115 E N -0.301 119.892 120.200 -0.012 0.000 2.464 115 E HA -0.302 4.048 4.350 -0.000 0.000 0.250 115 E C 1.643 178.235 176.600 -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 29.028 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 2.452 57.292 54.840 -0.000 0.000 0.784 116 L CB -1.453 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 1.361 55.356 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 0.635 123.439 122.820 -0.026 0.000 1.883 118 A HA -0.087 4.233 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 2.495 54.508 52.037 -0.040 0.000 0.624 118 A CB -1.276 17.703 19.000 -0.034 0.000 0.822 118 A HN 0.306 nan 8.150 nan 0.000 0.444 119 A N -0.746 122.045 122.820 -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 -0.055 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 -1.128 114.526 115.700 -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 1.558 59.691 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 0.546 120.869 120.400 -0.128 0.000 2.000 121 K HA -0.173 4.147 4.320 -0.000 0.000 0.218 121 K C 2.137 178.618 176.600 -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 31.752 32.500 -0.080 0.000 0.723 121 K HN 0.471 nan 8.250 nan 0.000 0.446 122 V N -1.531 118.264 119.914 -0.197 0.000 2.379 122 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 122 V C 2.079 177.950 176.094 -0.373 0.000 1.044 122 V CA 1.231 63.400 62.300 -0.218 0.000 1.036 122 V CB -0.489 31.245 31.823 -0.147 0.000 0.664 122 V HN 0.161 nan 8.190 nan 0.000 0.453 123 M N 1.019 120.333 119.600 -0.477 0.000 2.267 123 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 123 M C 1.992 177.214 176.300 -1.797 0.000 1.063 123 M CA 2.025 56.838 55.300 -0.811 0.000 1.090 123 M CB -1.335 30.903 32.600 -0.603 0.000 1.392 123 M HN 0.772 nan 8.290 nan 0.000 0.422 124 E N 0.924 120.290 120.200 -1.390 0.000 2.001 124 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 124 E C 1.928 178.135 176.600 -0.655 0.000 1.002 124 E CA 1.804 57.575 56.400 -1.050 0.000 0.819 124 E CB -0.659 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 0.262 119.848 119.800 -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 2.010 57.702 55.803 -0.185 0.000 0.886 125 Q CB -0.041 28.617 28.738 -0.133 0.000 0.927 125 Q HN 0.383 nan 8.270 nan 0.000 0.457 126 E N 0.252 120.261 120.200 -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 -0.036 0.000 0.956 126 E CA 1.491 57.781 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 1.724 178.238 176.519 -0.009 0.000 1.213 127 W CA 1.368 58.709 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 -0.124 4.216 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 1.727 58.027 56.100 0.333 0.000 0.967 128 R CB -0.694 29.781 30.300 0.292 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 1.579 178.217 176.600 0.064 0.000 0.998 129 E CA 1.266 57.701 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 0.500 120.956 120.400 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 1.058 57.393 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 2.234 125.096 122.820 0.070 0.000 1.986 131 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 131 A C 1.900 179.497 177.584 0.022 0.000 1.171 131 A CA 2.139 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 0.441 nan 8.150 nan 0.000 0.451 132 K N -1.391 119.032 120.400 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 0.797 57.107 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 1.800 178.427 176.600 0.045 0.000 1.051 133 K CA 2.559 58.871 56.287 0.042 0.000 0.942 133 K CB -0.479 32.045 32.500 0.039 0.000 0.722 133 K HN 0.583 nan 8.250 nan 0.000 0.444 134 D N 0.270 120.692 120.400 0.036 0.000 2.144 134 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 134 D C 2.104 178.436 176.300 0.054 0.000 0.984 134 D CA 0.784 54.805 54.000 0.034 0.000 0.834 134 D CB -0.451 40.350 40.800 0.003 0.000 0.955 134 D HN 0.052 nan 8.370 nan 0.000 0.465 135 L N 0.672 121.919 121.223 0.039 0.000 1.970 135 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 135 L C 2.178 179.144 176.870 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 0.070 nan 8.230 nan 0.000 0.432 136 E N -1.091 119.178 120.200 0.115 0.000 2.333 136 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 136 E C 1.871 178.542 176.600 0.118 0.000 1.007 136 E CA 0.763 57.230 56.400 0.112 0.000 0.845 136 E CB 0.022 29.766 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 57.934 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 2.573 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 -0.177 118.634 118.700 0.185 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 -1.148 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 -0.141 119.664 119.800 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 -0.223 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 2.437 178.705 176.300 -0.054 0.000 1.143 141 R CA 2.012 58.105 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 -0.145 119.585 119.800 -0.116 0.000 2.014 142 Q HA -0.195 4.145 4.340 -0.000 0.000 0.207 142 Q C 2.177 178.104 176.000 -0.123 0.000 0.993 142 Q CA 2.205 57.903 55.803 -0.176 0.000 0.850 142 Q CB -0.341 28.186 28.738 -0.351 0.000 0.916 142 Q HN 0.357 nan 8.270 nan 0.000 0.417 143 S N 1.615 117.248 115.700 -0.113 0.000 2.435 143 S HA -0.271 4.199 4.470 -0.000 0.000 0.250 143 S C 1.844 176.411 174.600 -0.053 0.000 1.065 143 S CA 2.184 60.338 58.200 -0.077 0.000 1.243 143 S CB -0.638 62.527 63.200 -0.058 0.000 1.158 143 S HN 0.462 nan 8.310 nan 0.000 0.430 144 E N 0.923 121.099 120.200 -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 1.080 57.463 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 0.440 120.221 119.800 -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 -0.758 27.964 28.738 -0.026 0.000 0.902 145 Q HN 0.439 nan 8.270 nan 0.000 0.423 146 V N -0.509 119.377 119.914 -0.047 0.000 2.688 146 V HA -0.201 3.919 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 2.190 64.462 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 0.961 121.139 120.200 -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 1.371 57.754 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 0.092 120.480 120.400 -0.020 0.000 2.148 148 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 148 K C 1.831 178.422 176.600 -0.014 0.000 1.050 148 K CA 0.995 57.273 56.287 -0.015 0.000 0.942 148 K CB -0.110 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 0.674 119.363 118.700 -0.018 0.000 2.002 149 N HA -0.223 4.517 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 1.489 54.529 53.050 -0.017 0.000 0.867 149 N CB -0.092 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 1.037 121.427 120.400 -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 1.331 57.609 56.287 -0.014 0.000 0.927 150 K CB -0.593 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 0.310 176.422 176.117 -0.008 0.000 1.096 151 I CA 1.285 62.579 61.300 -0.009 0.000 1.358 151 I CB -0.401 37.593 38.000 -0.009 0.000 1.047 151 I HN -0.006 nan 8.210 nan 0.000 0.422 152 N N 1.715 120.410 118.700 -0.008 0.000 2.467 152 N HA 0.178 4.918 4.740 -0.000 0.000 0.262 152 N C 0.052 175.558 175.510 -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 38.773 38.487 -0.006 0.000 1.158 152 N HN 0.374 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 -0.171 175.336 175.510 -0.006 0.000 1.108 153 N CA 0.348 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 -0.309 120.187 120.500 -0.005 0.000 2.637 154 R HA 0.124 4.464 4.340 -0.000 0.000 0.262 154 R C 0.280 176.577 176.300 -0.005 0.000 0.959 154 R CA 0.055 56.152 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 -0.533 120.034 120.570 -0.004 0.000 3.555 155 I HA 0.590 4.760 4.170 -0.000 0.000 0.343 155 I C 0.175 176.291 176.117 -0.003 0.000 1.426 155 I CA -1.633 59.664 61.300 -0.004 0.000 1.157 155 I CB -0.624 37.374 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