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 1r8o_1_B DATA FIRST_RESID 97 DATA SEQUENCE WKLPSVTVGN PKVSVFGGPF KIEEGKSGYK DVYSSSKGRD LDDGIEVNKK DATA SEQUENCE KEKRLVVKDG NPFIIRFKKS G 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 97 W HA 0.000 nan 4.660 nan 0.000 0.000 97 W C 0.000 176.517 176.519 -0.003 0.000 0.000 97 W CA 0.000 57.344 57.345 -0.001 0.000 0.000 97 W CB 0.000 29.460 29.460 0.001 0.000 0.000 98 K N 3.956 123.720 120.400 -1.060 0.000 2.499 98 K HA 0.698 5.020 4.320 0.004 0.000 0.277 98 K C -1.273 174.326 176.600 -1.669 0.000 1.025 98 K CA -1.108 54.543 56.287 -1.060 0.000 0.900 98 K CB 1.658 33.880 32.500 -0.464 0.000 1.494 98 K HN 0.527 nan 8.250 nan 0.000 0.442 99 L N 1.561 122.190 121.223 -0.990 0.000 2.514 99 L HA 0.148 4.490 4.340 0.004 0.000 0.280 99 L C -1.996 174.615 176.870 -0.431 0.000 1.223 99 L CA -1.559 52.916 54.840 -0.608 0.000 0.864 99 L CB -0.009 41.915 42.059 -0.224 0.000 1.118 99 L HN 0.499 nan 8.230 nan 0.000 0.494 100 P HA 0.036 nan 4.420 nan 0.000 0.266 100 P C -0.939 176.273 177.300 -0.146 0.000 1.195 100 P CA -0.071 62.938 63.100 -0.151 0.000 0.768 100 P CB 0.796 32.466 31.700 -0.050 0.000 0.838 101 S N 1.015 116.630 115.700 -0.142 0.000 2.638 101 S HA 0.579 5.051 4.470 0.004 0.000 0.302 101 S C -0.465 174.076 174.600 -0.098 0.000 1.096 101 S CA -0.875 57.252 58.200 -0.121 0.000 0.953 101 S CB 0.902 64.028 63.200 -0.124 0.000 1.107 101 S HN 0.095 nan 8.310 nan 0.000 0.503 102 V N 1.676 121.544 119.914 -0.078 0.000 2.498 102 V HA 0.623 4.745 4.120 0.004 0.000 0.279 102 V C 0.585 176.648 176.094 -0.052 0.000 1.048 102 V CA -0.070 62.200 62.300 -0.050 0.000 0.967 102 V CB 0.938 32.725 31.823 -0.061 0.000 0.988 102 V HN 1.062 nan 8.190 nan 0.000 0.473 103 T N 2.665 117.203 114.554 -0.027 0.000 2.901 103 T HA 0.495 4.847 4.350 0.004 0.000 0.293 103 T C 0.252 174.946 174.700 -0.010 0.000 1.084 103 T CA -0.039 62.045 62.100 -0.027 0.000 1.008 103 T CB 1.890 70.744 68.868 -0.024 0.000 1.170 103 T HN 0.621 nan 8.240 nan 0.000 0.509 104 V N 0.649 120.554 119.914 -0.015 0.000 3.376 104 V HA 0.521 4.643 4.120 0.004 0.000 0.313 104 V C 1.578 177.672 176.094 0.001 0.000 1.393 104 V CA 0.815 63.113 62.300 -0.004 0.000 1.125 104 V CB -0.023 31.792 31.823 -0.014 0.000 1.037 104 V HN 0.872 nan 8.190 nan 0.000 0.440 105 G N 1.114 109.912 108.800 -0.002 0.000 2.920 105 G HA2 -0.041 3.922 3.960 0.004 0.000 0.208 105 G HA3 -0.041 3.922 3.960 0.004 0.000 0.208 105 G C 0.511 175.415 174.900 0.006 0.000 1.159 105 G CA 0.032 45.131 45.100 -0.002 0.000 0.784 105 G HN 0.488 nan 8.290 nan 0.000 0.535 106 N N 0.897 119.607 118.700 0.015 0.000 2.485 106 N HA 0.261 5.003 4.740 0.004 0.000 0.243 106 N C -1.482 174.042 175.510 0.025 0.000 0.987 106 N CA -2.145 50.918 53.050 0.021 0.000 0.940 106 N CB 2.210 40.715 38.487 0.030 0.000 1.122 106 N HN -0.079 nan 8.380 nan 0.000 0.509 107 P HA 0.071 nan 4.420 nan 0.000 0.245 107 P C -0.055 177.261 177.300 0.026 0.000 1.212 107 P CA 0.603 63.715 63.100 0.020 0.000 0.774 107 P CB 0.398 32.108 31.700 0.015 0.000 0.999 108 K N 0.238 120.655 120.400 0.029 0.000 2.397 108 K HA 0.175 4.498 4.320 0.004 0.000 0.202 108 K C 0.925 177.548 176.600 0.038 0.000 1.022 108 K CA -0.091 56.215 56.287 0.030 0.000 1.141 108 K CB 0.666 33.182 32.500 0.027 0.000 0.857 108 K HN 0.111 nan 8.250 nan 0.000 0.514 109 V N -1.266 118.675 119.914 0.046 0.000 3.109 109 V HA 0.376 4.498 4.120 0.004 0.000 0.317 109 V C 0.362 176.493 176.094 0.061 0.000 1.074 109 V CA -1.131 61.203 62.300 0.058 0.000 1.033 109 V CB 1.601 33.470 31.823 0.076 0.000 1.111 109 V HN 0.180 nan 8.190 nan 0.000 0.458 110 S N 0.936 116.679 115.700 0.070 0.000 2.562 110 S HA 0.265 4.737 4.470 0.004 0.000 0.281 110 S C 0.805 175.455 174.600 0.083 0.000 1.333 110 S CA -0.047 58.202 58.200 0.081 0.000 1.052 110 S CB 1.091 64.347 63.200 0.094 0.000 0.884 110 S HN 1.970 nan 8.310 nan 0.000 0.506 111 V N -1.050 118.918 119.914 0.090 0.000 3.649 111 V HA 0.498 4.620 4.120 0.004 0.000 0.275 111 V C -0.220 175.901 176.094 0.045 0.000 1.281 111 V CA 0.070 62.404 62.300 0.057 0.000 1.143 111 V CB -1.209 30.648 31.823 0.057 0.000 0.892 111 V HN 0.685 nan 8.190 nan 0.000 0.441 112 F N 0.832 120.800 119.950 0.029 0.000 2.574 112 F HA 0.796 5.325 4.527 0.004 0.000 0.313 112 F C 0.525 176.342 175.800 0.027 0.000 1.130 112 F CA 0.049 58.064 58.000 0.024 0.000 0.936 112 F CB 1.561 40.569 39.000 0.014 0.000 1.219 112 F HN 0.500 nan 8.300 nan 0.000 0.445 113 G N 1.859 110.855 108.800 0.327 0.000 2.795 113 G HA2 0.458 4.420 3.960 0.004 0.000 0.664 113 G HA3 0.458 4.420 3.960 0.004 0.000 0.664 113 G C -0.448 174.531 174.900 0.133 0.000 1.381 113 G CA -0.218 45.000 45.100 0.197 0.000 0.853 113 G HN 1.893 nan 8.290 nan 0.000 0.545 114 G N -1.574 107.288 108.800 0.102 0.000 2.316 114 G HA2 0.778 4.740 3.960 0.004 0.000 0.296 114 G HA3 0.778 4.740 3.960 0.004 0.000 0.296 114 G C -2.101 172.797 174.900 -0.003 0.000 1.399 114 G CA 0.636 45.794 45.100 0.096 0.000 0.833 114 G HN 1.193 nan 8.290 nan 0.000 0.565 115 P HA 0.372 nan 4.420 nan 0.000 0.261 115 P C -0.545 176.472 177.300 -0.471 0.000 1.352 115 P CA -0.062 62.822 63.100 -0.361 0.000 0.891 115 P CB -0.021 31.408 31.700 -0.450 0.000 1.383 116 F N 0.825 120.835 119.950 0.099 0.000 2.450 116 F HA 0.545 5.073 4.527 0.003 0.000 0.328 116 F C 1.096 176.931 175.800 0.058 0.000 1.068 116 F CA -0.476 57.592 58.000 0.112 0.000 1.007 116 F CB 1.402 40.474 39.000 0.119 0.000 1.251 116 F HN -0.396 nan 8.300 nan 0.000 0.492 117 K N 1.014 121.571 120.400 0.261 0.000 2.512 117 K HA 0.651 4.973 4.320 0.004 0.000 0.263 117 K C -1.584 175.110 176.600 0.156 0.000 0.966 117 K CA -0.785 55.589 56.287 0.146 0.000 0.851 117 K CB 2.963 35.519 32.500 0.092 0.000 1.395 117 K HN 0.427 nan 8.250 nan 0.000 0.440 118 I N 1.924 122.548 120.570 0.090 0.000 2.441 118 I HA 0.298 4.471 4.170 0.004 0.000 0.295 118 I C -0.215 175.975 176.117 0.121 0.000 0.994 118 I CA -0.540 60.825 61.300 0.110 0.000 1.144 118 I CB 1.542 39.528 38.000 -0.023 0.000 1.314 118 I HN 0.400 nan 8.210 nan 0.000 0.445 119 E N 4.959 125.274 120.200 0.191 0.000 2.410 119 E HA 0.398 4.750 4.350 0.004 0.000 0.269 119 E C -1.070 175.696 176.600 0.276 0.000 0.937 119 E CA -0.905 55.607 56.400 0.187 0.000 0.793 119 E CB 1.762 31.541 29.700 0.132 0.000 1.314 119 E HN 0.393 nan 8.360 nan 0.000 0.447 120 E N 0.443 120.773 120.200 0.217 0.000 2.354 120 E HA 0.493 4.845 4.350 0.004 0.000 0.269 120 E C -0.174 176.464 176.600 0.063 0.000 1.036 120 E CA -0.151 56.340 56.400 0.152 0.000 0.876 120 E CB 1.295 31.050 29.700 0.091 0.000 1.009 120 E HN 0.598 nan 8.360 nan 0.000 0.416 121 G N 1.654 110.443 108.800 -0.019 0.000 2.734 121 G HA2 0.270 4.232 3.960 0.004 0.000 0.293 121 G HA3 0.270 4.232 3.960 0.004 0.000 0.293 121 G C -1.072 173.782 174.900 -0.076 0.000 1.422 121 G CA -1.087 43.999 45.100 -0.023 0.000 1.177 121 G HN 0.508 nan 8.290 nan 0.000 0.565 122 K N 1.350 121.717 120.400 -0.055 0.000 3.097 122 K HA -0.142 4.180 4.320 0.004 0.000 0.267 122 K C 0.932 177.473 176.600 -0.099 0.000 1.030 122 K CA 1.159 57.408 56.287 -0.063 0.000 1.087 122 K CB -1.009 31.468 32.500 -0.038 0.000 1.217 122 K HN 2.133 nan 8.250 nan 0.000 0.483 123 S N -0.164 115.464 115.700 -0.119 0.000 3.476 123 S HA -0.204 4.268 4.470 0.004 0.000 0.309 123 S C 0.611 175.082 174.600 -0.215 0.000 1.222 123 S CA 1.145 59.260 58.200 -0.143 0.000 0.922 123 S CB -1.938 61.201 63.200 -0.101 0.000 1.023 123 S HN 1.956 nan 8.310 nan 0.000 0.591 124 G N -0.316 108.300 108.800 -0.306 0.000 2.485 124 G HA2 0.513 4.476 3.960 0.004 0.000 0.182 124 G HA3 0.513 4.476 3.960 0.004 0.000 0.182 124 G C -1.377 173.129 174.900 -0.656 0.000 1.172 124 G CA -0.145 44.662 45.100 -0.489 0.000 0.996 124 G HN 0.583 nan 8.290 nan 0.000 0.496 125 Y N 0.608 120.866 120.300 -0.070 0.000 2.598 125 Y HA 0.701 5.253 4.550 0.003 0.000 0.340 125 Y C 0.396 176.275 175.900 -0.035 0.000 1.038 125 Y CA -0.837 57.270 58.100 0.012 0.000 1.100 125 Y CB 2.271 40.838 38.460 0.178 0.000 1.281 125 Y HN 0.705 nan 8.280 nan 0.000 0.488 126 K N -0.099 120.432 120.400 0.220 0.000 2.435 126 K HA 0.567 4.889 4.320 0.004 0.000 0.251 126 K C -1.797 174.932 176.600 0.215 0.000 0.954 126 K CA -1.032 55.344 56.287 0.149 0.000 0.820 126 K CB 2.135 34.705 32.500 0.115 0.000 1.292 126 K HN 0.351 nan 8.250 nan 0.000 0.436 127 D N 1.920 122.446 120.400 0.209 0.000 2.210 127 D HA 0.305 4.947 4.640 0.004 0.000 0.249 127 D C -0.314 176.137 176.300 0.252 0.000 1.078 127 D CA -0.350 53.795 54.000 0.241 0.000 0.875 127 D CB 1.938 42.872 40.800 0.225 0.000 1.175 127 D HN 0.486 nan 8.370 nan 0.000 0.440 128 V N 0.041 120.123 119.914 0.280 0.000 3.001 128 V HA 0.600 4.722 4.120 0.004 0.000 0.314 128 V C -1.405 174.903 176.094 0.356 0.000 1.099 128 V CA -0.976 61.487 62.300 0.271 0.000 0.989 128 V CB 2.073 33.999 31.823 0.171 0.000 1.040 128 V HN 0.418 nan 8.190 nan 0.000 0.434 129 Y N 1.788 122.169 120.300 0.135 0.000 2.328 129 Y HA 0.676 5.227 4.550 0.002 0.000 0.336 129 Y C 0.283 176.150 175.900 -0.056 0.000 0.960 129 Y CA -0.668 57.428 58.100 -0.008 0.000 1.134 129 Y CB 1.816 40.294 38.460 0.030 0.000 1.166 129 Y HN 0.788 nan 8.280 nan 0.000 0.464 130 S N 5.133 120.476 115.700 -0.595 0.000 2.498 130 S HA 0.162 4.634 4.470 0.004 0.000 0.314 130 S C 0.044 174.151 174.600 -0.821 0.000 1.141 130 S CA -0.290 57.604 58.200 -0.509 0.000 1.087 130 S CB -0.623 62.380 63.200 -0.327 0.000 1.178 130 S HN 0.744 nan 8.310 nan 0.000 0.533 131 S N 2.768 118.107 115.700 -0.603 0.000 2.600 131 S HA 0.148 4.620 4.470 0.004 0.000 0.265 131 S C 1.419 175.869 174.600 -0.250 0.000 1.325 131 S CA -0.368 57.550 58.200 -0.470 0.000 1.002 131 S CB 0.775 63.916 63.200 -0.099 0.000 0.921 131 S HN 0.611 nan 8.310 nan 0.000 0.554 132 S N 0.826 116.452 115.700 -0.123 0.000 2.474 132 S HA -0.029 4.443 4.470 0.004 0.000 0.235 132 S C 1.129 175.698 174.600 -0.050 0.000 0.997 132 S CA 0.482 58.639 58.200 -0.072 0.000 0.949 132 S CB -0.489 62.702 63.200 -0.015 0.000 0.766 132 S HN 0.779 nan 8.310 nan 0.000 0.517 133 K N 0.832 121.208 120.400 -0.039 0.000 2.444 133 K HA 0.254 4.576 4.320 0.004 0.000 0.193 133 K C 1.147 177.725 176.600 -0.036 0.000 1.024 133 K CA 0.415 56.687 56.287 -0.025 0.000 1.077 133 K CB 0.052 32.549 32.500 -0.005 0.000 0.833 133 K HN 0.530 nan 8.250 nan 0.000 0.517 134 G N 2.174 110.937 108.800 -0.062 0.000 2.159 134 G HA2 -0.267 3.695 3.960 0.004 0.000 0.227 134 G HA3 -0.267 3.695 3.960 0.004 0.000 0.227 134 G C -0.101 174.769 174.900 -0.049 0.000 0.986 134 G CA -0.214 44.851 45.100 -0.058 0.000 0.651 134 G HN 0.306 nan 8.290 nan 0.000 0.523 135 R N 0.658 121.130 120.500 -0.047 0.000 2.445 135 R HA 0.495 4.837 4.340 0.004 0.000 0.308 135 R C -1.073 175.201 176.300 -0.042 0.000 0.961 135 R CA -0.780 55.304 56.100 -0.027 0.000 0.862 135 R CB 0.662 30.962 30.300 0.000 0.000 1.144 135 R HN 0.061 nan 8.270 nan 0.000 0.447 136 D N 4.504 124.889 120.400 -0.026 0.000 2.348 136 D HA 0.177 4.819 4.640 0.004 0.000 0.253 136 D C -0.373 175.954 176.300 0.045 0.000 1.161 136 D CA 0.246 54.238 54.000 -0.013 0.000 0.876 136 D CB 0.937 41.742 40.800 0.008 0.000 1.160 136 D HN 0.325 nan 8.370 nan 0.000 0.459 137 L N 2.301 123.580 121.223 0.093 0.000 2.322 137 L HA 0.296 4.638 4.340 0.004 0.000 0.281 137 L C 0.261 177.238 176.870 0.178 0.000 1.014 137 L CA -1.155 53.771 54.840 0.143 0.000 0.815 137 L CB 1.592 43.766 42.059 0.191 0.000 1.247 137 L HN 0.075 nan 8.230 nan 0.000 0.421 138 D N 1.838 122.326 120.400 0.147 0.000 2.443 138 D HA 0.068 4.710 4.640 0.004 0.000 0.239 138 D C -0.491 175.911 176.300 0.171 0.000 1.136 138 D CA 0.254 54.346 54.000 0.154 0.000 0.879 138 D CB 0.966 41.840 40.800 0.123 0.000 1.195 138 D HN 0.329 nan 8.370 nan 0.000 0.443 139 D N 0.437 120.953 120.400 0.192 0.000 2.210 139 D HA 0.551 5.193 4.640 0.004 0.000 0.249 139 D C 0.551 176.951 176.300 0.168 0.000 1.078 139 D CA -0.228 53.876 54.000 0.173 0.000 0.875 139 D CB 1.843 42.761 40.800 0.196 0.000 1.175 139 D HN 0.384 nan 8.370 nan 0.000 0.440 140 G N 0.657 109.522 108.800 0.109 0.000 2.921 140 G HA2 0.557 4.519 3.960 0.004 0.000 0.291 140 G HA3 0.557 4.519 3.960 0.004 0.000 0.291 140 G C -1.123 173.763 174.900 -0.023 0.000 1.370 140 G CA -0.483 44.677 45.100 0.100 0.000 0.847 140 G HN 0.322 nan 8.290 nan 0.000 0.532 141 I N 0.402 120.932 120.570 -0.066 0.000 2.441 141 I HA 0.520 4.692 4.170 0.004 0.000 0.295 141 I C -0.546 175.514 176.117 -0.095 0.000 0.994 141 I CA -0.755 60.445 61.300 -0.167 0.000 1.144 141 I CB 1.507 39.343 38.000 -0.274 0.000 1.314 141 I HN 0.624 nan 8.210 nan 0.000 0.445 142 E N 4.576 124.713 120.200 -0.105 0.000 2.256 142 E HA 0.468 4.820 4.350 0.004 0.000 0.268 142 E C -1.578 174.970 176.600 -0.087 0.000 0.877 142 E CA -0.528 55.825 56.400 -0.077 0.000 0.757 142 E CB 2.006 31.662 29.700 -0.074 0.000 1.183 142 E HN 0.297 nan 8.360 nan 0.000 0.418 143 V N 5.436 125.309 119.914 -0.067 0.000 2.432 143 V HA 0.216 4.338 4.120 0.004 0.000 0.271 143 V C 0.444 176.503 176.094 -0.059 0.000 1.046 143 V CA -0.569 61.692 62.300 -0.065 0.000 0.945 143 V CB 0.283 32.076 31.823 -0.050 0.000 0.992 143 V HN 0.779 nan 8.190 nan 0.000 0.471 144 N N 5.223 123.883 118.700 -0.066 0.000 2.431 144 N HA 0.179 4.921 4.740 0.004 0.000 0.289 144 N C 1.016 176.497 175.510 -0.048 0.000 1.277 144 N CA -0.521 52.492 53.050 -0.062 0.000 0.972 144 N CB 0.321 38.765 38.487 -0.073 0.000 1.143 144 N HN 0.575 nan 8.380 nan 0.000 0.578 145 K N -0.987 119.386 120.400 -0.045 0.000 2.362 145 K HA -0.006 4.316 4.320 0.004 0.000 0.200 145 K C 0.352 176.933 176.600 -0.031 0.000 1.046 145 K CA 1.033 57.300 56.287 -0.034 0.000 0.952 145 K CB -0.057 32.425 32.500 -0.031 0.000 0.753 145 K HN 0.421 nan 8.250 nan 0.000 0.466 146 K N 1.041 121.419 120.400 -0.036 0.000 2.576 146 K HA 0.088 4.410 4.320 0.004 0.000 0.209 146 K C -0.581 175.998 176.600 -0.035 0.000 1.049 146 K CA -0.267 56.000 56.287 -0.033 0.000 1.140 146 K CB 0.567 33.047 32.500 -0.032 0.000 0.871 146 K HN 0.001 nan 8.250 nan 0.000 0.479 147 K N 1.199 121.577 120.400 -0.037 0.000 3.209 147 K HA -0.184 4.139 4.320 0.004 0.000 0.289 147 K C -1.203 175.369 176.600 -0.046 0.000 1.191 147 K CA 0.775 57.040 56.287 -0.038 0.000 0.851 147 K CB -1.528 30.955 32.500 -0.030 0.000 1.242 147 K HN 0.323 nan 8.250 nan 0.000 0.480 148 E N 0.711 120.878 120.200 -0.055 0.000 2.283 148 E HA 0.176 4.528 4.350 0.004 0.000 0.278 148 E C -0.525 176.024 176.600 -0.085 0.000 1.027 148 E CA -0.391 55.969 56.400 -0.067 0.000 0.843 148 E CB 0.822 30.481 29.700 -0.068 0.000 1.062 148 E HN 0.085 nan 8.360 nan 0.000 0.401 149 K N 3.758 124.096 120.400 -0.104 0.000 2.206 149 K HA 0.201 4.523 4.320 0.004 0.000 0.268 149 K C -0.365 176.129 176.600 -0.175 0.000 1.111 149 K CA -0.230 55.972 56.287 -0.141 0.000 0.955 149 K CB 0.550 32.951 32.500 -0.165 0.000 1.406 149 K HN 0.213 nan 8.250 nan 0.000 0.427 150 R N 1.980 122.389 120.500 -0.153 0.000 2.390 150 R HA 0.159 4.502 4.340 0.004 0.000 0.291 150 R C -0.167 176.026 176.300 -0.177 0.000 1.070 150 R CA -0.876 55.135 56.100 -0.149 0.000 1.014 150 R CB 0.572 30.799 30.300 -0.123 0.000 1.007 150 R HN 0.276 nan 8.270 nan 0.000 0.466 151 L N 4.794 125.915 121.223 -0.170 0.000 2.278 151 L HA 0.208 4.551 4.340 0.004 0.000 0.287 151 L C -0.415 176.397 176.870 -0.096 0.000 1.072 151 L CA -0.059 54.692 54.840 -0.149 0.000 0.819 151 L CB 1.035 43.019 42.059 -0.125 0.000 1.176 151 L HN 0.466 nan 8.230 nan 0.000 0.435 152 V N 2.842 122.713 119.914 -0.071 0.000 3.141 152 V HA 0.610 4.733 4.120 0.004 0.000 0.312 152 V C -0.380 175.711 176.094 -0.006 0.000 1.157 152 V CA -1.041 61.223 62.300 -0.059 0.000 1.041 152 V CB 1.781 33.554 31.823 -0.083 0.000 1.071 152 V HN 0.293 nan 8.190 nan 0.000 0.441 153 V N 2.023 121.934 119.914 -0.006 0.000 2.421 153 V HA 0.338 4.460 4.120 0.004 0.000 0.271 153 V C 0.392 176.528 176.094 0.069 0.000 1.031 153 V CA 0.235 62.569 62.300 0.057 0.000 1.032 153 V CB 0.317 32.181 31.823 0.068 0.000 1.009 153 V HN 0.936 nan 8.190 nan 0.000 0.477 154 K N 3.341 123.793 120.400 0.087 0.000 2.827 154 K HA 0.210 4.532 4.320 0.004 0.000 0.186 154 K C -0.525 176.131 176.600 0.093 0.000 1.093 154 K CA -0.610 55.726 56.287 0.081 0.000 0.993 154 K CB 0.430 32.965 32.500 0.059 0.000 1.199 154 K HN 0.705 nan 8.250 nan 0.000 0.598 155 D N 1.487 121.947 120.400 0.099 0.000 2.554 155 D HA -0.012 4.630 4.640 0.004 0.000 0.251 155 D C 1.137 177.484 176.300 0.077 0.000 1.213 155 D CA 2.363 56.419 54.000 0.093 0.000 0.900 155 D CB 0.388 41.242 40.800 0.091 0.000 1.135 155 D HN 0.814 nan 8.370 nan 0.000 0.522 156 G N 3.965 112.810 108.800 0.075 0.000 2.176 156 G HA2 -0.257 3.705 3.960 0.004 0.000 0.253 156 G HA3 -0.257 3.705 3.960 0.004 0.000 0.253 156 G C 0.382 175.318 174.900 0.061 0.000 0.979 156 G CA -0.173 44.965 45.100 0.062 0.000 0.641 156 G HN 0.597 nan 8.290 nan 0.000 0.530 157 N N 1.455 120.198 118.700 0.071 0.000 2.813 157 N HA 0.288 5.030 4.740 0.004 0.000 0.282 157 N C -2.881 172.684 175.510 0.092 0.000 1.748 157 N CA -0.720 52.372 53.050 0.070 0.000 0.860 157 N CB 1.975 40.499 38.487 0.062 0.000 1.204 157 N HN 0.308 nan 8.380 nan 0.000 0.490 158 P HA 0.083 nan 4.420 nan 0.000 0.271 158 P C -0.350 177.054 177.300 0.174 0.000 1.218 158 P CA -0.339 62.839 63.100 0.130 0.000 0.780 158 P CB 0.717 32.478 31.700 0.101 0.000 0.901 159 F N 4.050 124.014 119.950 0.023 0.000 2.445 159 F HA 0.260 4.788 4.527 0.002 0.000 0.359 159 F C -0.205 175.594 175.800 -0.002 0.000 1.101 159 F CA -1.247 56.754 58.000 0.002 0.000 1.177 159 F CB -0.065 38.933 39.000 -0.003 0.000 1.110 159 F HN 0.079 nan 8.300 nan 0.000 0.522 160 I N 8.375 128.773 120.570 -0.287 0.000 2.342 160 I HA 0.269 4.442 4.170 0.004 0.000 0.291 160 I C -0.003 175.741 176.117 -0.620 0.000 1.010 160 I CA -0.577 60.516 61.300 -0.345 0.000 1.308 160 I CB 0.569 38.457 38.000 -0.187 0.000 1.400 160 I HN 0.549 nan 8.210 nan 0.000 0.488 161 I N 5.116 125.367 120.570 -0.531 0.000 3.145 161 I HA 0.803 4.975 4.170 0.004 0.000 0.313 161 I C -0.482 175.349 176.117 -0.476 0.000 1.122 161 I CA -0.854 60.064 61.300 -0.637 0.000 0.987 161 I CB 2.142 39.688 38.000 -0.755 0.000 1.236 161 I HN 0.655 nan 8.210 nan 0.000 0.453 162 R N 1.228 121.406 120.500 -0.536 0.000 2.836 162 R HA 0.743 5.085 4.340 0.004 0.000 0.269 162 R C -2.009 173.931 176.300 -0.600 0.000 1.010 162 R CA -0.693 55.172 56.100 -0.391 0.000 0.930 162 R CB 1.477 31.696 30.300 -0.134 0.000 1.218 162 R HN 0.505 nan 8.270 nan 0.000 0.473 163 F N 0.683 120.661 119.950 0.048 0.000 2.460 163 F HA 0.436 4.965 4.527 0.003 0.000 0.341 163 F C 0.101 175.902 175.800 0.001 0.000 1.130 163 F CA -0.721 57.277 58.000 -0.003 0.000 0.962 163 F CB 2.008 40.976 39.000 -0.053 0.000 1.171 163 F HN 0.370 nan 8.300 nan 0.000 0.436 164 K N 4.302 124.782 120.400 0.133 0.000 2.240 164 K HA 0.296 4.618 4.320 0.004 0.000 0.271 164 K C -0.349 176.296 176.600 0.075 0.000 1.018 164 K CA -0.727 55.609 56.287 0.081 0.000 0.874 164 K CB 1.015 33.539 32.500 0.040 0.000 1.098 164 K HN 0.635 nan 8.250 nan 0.000 0.458 165 K N 2.501 122.937 120.400 0.060 0.000 2.368 165 K HA 0.031 4.353 4.320 0.004 0.000 0.282 165 K C -0.351 176.266 176.600 0.028 0.000 1.035 165 K CA -0.025 56.285 56.287 0.039 0.000 0.973 165 K CB 0.860 33.377 32.500 0.027 0.000 0.957 165 K HN 0.499 nan 8.250 nan 0.000 0.474 166 S N 2.137 117.850 115.700 0.021 0.000 2.549 166 S HA 0.377 4.849 4.470 0.004 0.000 0.286 166 S C -0.005 174.602 174.600 0.011 0.000 1.314 166 S CA 0.875 59.083 58.200 0.015 0.000 1.062 166 S CB 0.022 63.228 63.200 0.009 0.000 0.865 166 S HN 0.980 nan 8.310 nan 0.000 0.498 167 G N 0.000 108.806 108.800 0.010 0.000 0.000 167 G HA2 0.000 3.962 3.960 0.004 0.000 0.000 167 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 167 G CA 0.000 45.105 45.100 0.008 0.000 0.000 167 G HN 0.000 nan 8.290 nan 0.000 0.000