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_F DATA FIRST_RESID 1 DATA SEQUENCE ????????X? ?????????? ?XXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX QADRLTQEPE DATA SEQUENCE SIRKWREEQR KRLQELDAAS KVMEQEWREK AKKDLEEWNQ RQSEQVEKNK DATA SEQUENCE INNRIADKAF YQQPDADIX? ?????????? ?????????? ?????????? 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 -0.000 0.000 0.000 1 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 92 A N -0.725 122.096 122.820 0.002 0.000 2.548 92 A HA 0.282 4.603 4.320 0.001 0.000 0.236 92 A C 0.287 177.872 177.584 0.001 0.000 1.246 92 A CA 0.498 52.536 52.037 0.001 0.000 0.993 92 A CB 0.498 19.499 19.000 0.001 0.000 1.209 92 A HN 0.646 nan 8.150 nan 0.000 0.570 93 D N -1.841 118.560 120.400 0.000 0.000 2.489 93 D HA 0.022 4.662 4.640 0.001 0.000 0.343 93 D C 1.480 177.780 176.300 -0.001 0.000 1.295 93 D CA 0.155 54.154 54.000 -0.001 0.000 0.908 93 D CB 0.487 41.286 40.800 -0.002 0.000 1.382 93 D HN 0.239 nan 8.370 nan 0.000 0.468 94 R N 0.933 121.433 120.500 0.000 0.000 2.189 94 R HA 0.118 4.459 4.340 0.001 0.000 0.218 94 R C 1.504 177.806 176.300 0.004 0.000 1.074 94 R CA 1.199 57.299 56.100 0.001 0.000 0.991 94 R CB -0.242 30.059 30.300 0.003 0.000 0.883 94 R HN 0.151 nan 8.270 nan 0.000 0.457 95 L N -1.004 120.223 121.223 0.005 0.000 2.766 95 L HA 0.219 4.559 4.340 0.001 0.000 0.242 95 L C 1.305 178.179 176.870 0.008 0.000 1.136 95 L CA 0.404 55.249 54.840 0.009 0.000 0.933 95 L CB 0.591 42.657 42.059 0.011 0.000 1.241 95 L HN 0.174 nan 8.230 nan 0.000 0.522 96 T N -1.441 113.115 114.554 0.004 0.000 3.037 96 T HA -0.055 4.295 4.350 0.001 0.000 0.251 96 T C 1.677 176.378 174.700 0.001 0.000 1.079 96 T CA 0.452 62.553 62.100 0.003 0.000 1.067 96 T CB 0.254 69.123 68.868 0.002 0.000 0.948 96 T HN 0.075 nan 8.240 nan 0.000 0.496 97 Q N 1.553 121.352 119.800 -0.002 0.000 2.050 97 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 97 Q C 1.762 177.756 176.000 -0.010 0.000 0.980 97 Q CA 1.942 57.740 55.803 -0.008 0.000 0.840 97 Q CB -0.047 28.684 28.738 -0.011 0.000 0.898 97 Q HN 0.704 nan 8.270 nan 0.000 0.424 98 E N -1.009 119.188 120.200 -0.004 0.000 2.162 98 E HA 0.041 4.392 4.350 0.001 0.000 0.193 98 E C -1.322 175.287 176.600 0.015 0.000 0.953 98 E CA -0.109 56.291 56.400 -0.001 0.000 0.849 98 E CB -0.302 29.401 29.700 0.005 0.000 0.810 98 E HN 0.230 nan 8.360 nan 0.000 0.470 99 P HA -0.053 nan 4.420 nan 0.000 0.299 99 P C -0.557 176.754 177.300 0.018 0.000 1.515 99 P CA 1.003 64.118 63.100 0.024 0.000 0.770 99 P CB -0.005 31.708 31.700 0.022 0.000 1.614 100 E N -2.304 117.904 120.200 0.014 0.000 2.904 100 E HA 0.185 4.536 4.350 0.001 0.000 0.162 100 E C 0.184 176.788 176.600 0.007 0.000 0.909 100 E CA 0.136 56.542 56.400 0.010 0.000 1.368 100 E CB 0.266 29.969 29.700 0.006 0.000 1.007 100 E HN -0.018 nan 8.360 nan 0.000 0.451 101 S N -0.569 115.136 115.700 0.009 0.000 2.551 101 S HA 0.077 4.547 4.470 0.001 0.000 0.236 101 S C 1.395 175.998 174.600 0.006 0.000 0.915 101 S CA -0.095 58.104 58.200 -0.001 0.000 1.525 101 S CB 0.103 63.292 63.200 -0.018 0.000 1.256 101 S HN 0.299 nan 8.310 nan 0.000 0.641 102 I N 0.139 120.730 120.570 0.035 0.000 2.480 102 I HA 0.253 4.423 4.170 0.001 0.000 0.251 102 I C 2.076 178.268 176.117 0.125 0.000 1.124 102 I CA 0.756 62.106 61.300 0.083 0.000 1.444 102 I CB -0.316 37.750 38.000 0.111 0.000 1.098 102 I HN 0.007 nan 8.210 nan 0.000 0.428 103 R N 1.752 122.304 120.500 0.087 0.000 2.371 103 R HA -0.131 4.210 4.340 0.001 0.000 0.226 103 R C 1.883 178.240 176.300 0.096 0.000 1.132 103 R CA 0.984 57.135 56.100 0.085 0.000 1.027 103 R CB -0.301 30.030 30.300 0.052 0.000 0.848 103 R HN 0.279 nan 8.270 nan 0.000 0.479 104 K N -0.866 119.591 120.400 0.095 0.000 2.001 104 K HA -0.147 4.173 4.320 0.001 0.000 0.208 104 K C 1.568 178.278 176.600 0.183 0.000 1.048 104 K CA 1.174 57.515 56.287 0.089 0.000 0.932 104 K CB -0.664 31.855 32.500 0.031 0.000 0.715 104 K HN 0.266 nan 8.250 nan 0.000 0.437 105 W N 2.505 123.804 121.300 -0.000 0.000 2.374 105 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 105 W C 2.073 178.592 176.519 -0.000 0.000 1.218 105 W CA 0.765 58.110 57.345 -0.000 0.000 1.245 105 W CB -0.254 29.206 29.460 -0.000 0.000 1.126 105 W HN 0.046 nan 8.180 nan 0.000 0.545 106 R N 0.358 120.975 120.500 0.195 0.000 2.082 106 R HA -0.131 4.209 4.340 0.001 0.000 0.228 106 R C 1.841 178.170 176.300 0.048 0.000 1.140 106 R CA 1.587 57.731 56.100 0.073 0.000 0.920 106 R CB -1.194 29.145 30.300 0.064 0.000 0.828 106 R HN 0.196 nan 8.270 nan 0.000 0.430 107 E N 0.827 121.062 120.200 0.058 0.000 2.401 107 E HA -0.183 4.168 4.350 0.001 0.000 0.199 107 E C 1.608 178.235 176.600 0.044 0.000 1.023 107 E CA 0.998 57.422 56.400 0.040 0.000 0.859 107 E CB 0.066 29.788 29.700 0.037 0.000 0.780 107 E HN 0.474 nan 8.360 nan 0.000 0.523 108 E N 0.549 120.792 120.200 0.071 0.000 2.318 108 E HA -0.092 4.258 4.350 0.001 0.000 0.193 108 E C 1.836 178.464 176.600 0.047 0.000 0.998 108 E CA 0.643 57.088 56.400 0.074 0.000 0.859 108 E CB -0.087 29.690 29.700 0.129 0.000 0.812 108 E HN 0.001 nan 8.360 nan 0.000 0.492 109 Q N 0.379 120.190 119.800 0.018 0.000 2.245 109 Q HA -0.024 4.316 4.340 0.001 0.000 0.201 109 Q C 1.931 177.920 176.000 -0.019 0.000 0.955 109 Q CA 1.434 57.221 55.803 -0.026 0.000 0.870 109 Q CB 0.081 28.769 28.738 -0.084 0.000 0.945 109 Q HN 0.557 nan 8.270 nan 0.000 0.461 110 R N -0.499 119.998 120.500 -0.006 0.000 2.312 110 R HA 0.105 4.446 4.340 0.001 0.000 0.205 110 R C 1.702 178.003 176.300 0.003 0.000 0.904 110 R CA 0.286 56.383 56.100 -0.005 0.000 1.052 110 R CB 0.149 30.448 30.300 -0.003 0.000 1.014 110 R HN -0.199 nan 8.270 nan 0.000 0.503 111 K N 0.658 121.065 120.400 0.011 0.000 2.367 111 K HA 0.092 4.412 4.320 0.001 0.000 0.194 111 K C 0.742 177.349 176.600 0.012 0.000 1.027 111 K CA 0.006 56.302 56.287 0.014 0.000 1.075 111 K CB 0.234 32.749 32.500 0.025 0.000 0.845 111 K HN 0.053 nan 8.250 nan 0.000 0.529 112 R N 1.276 121.781 120.500 0.008 0.000 1.121 112 R HA 0.095 4.435 4.340 0.001 0.000 0.083 112 R C 0.987 177.286 176.300 -0.002 0.000 1.153 112 R CA -0.051 56.051 56.100 0.004 0.000 2.054 112 R CB -1.201 29.096 30.300 -0.005 0.000 0.854 112 R HN 0.078 nan 8.270 nan 0.000 0.703 113 L N 0.232 121.450 121.223 -0.008 0.000 6.998 113 L HA -0.430 3.910 4.340 0.001 0.000 0.153 113 L C 0.969 177.835 176.870 -0.007 0.000 1.261 113 L CA 3.094 57.929 54.840 -0.009 0.000 1.569 113 L CB -1.212 40.841 42.059 -0.009 0.000 2.621 113 L HN 0.978 nan 8.230 nan 0.000 1.065 114 Q N -1.842 117.952 119.800 -0.008 0.000 1.748 114 Q HA -0.387 3.953 4.340 0.001 0.000 0.350 114 Q C 1.046 177.040 176.000 -0.011 0.000 0.773 114 Q CA 2.866 58.663 55.803 -0.010 0.000 0.909 114 Q CB -1.665 27.069 28.738 -0.006 0.000 3.006 114 Q HN 0.810 nan 8.270 nan 0.000 0.690 115 E N -0.297 119.897 120.200 -0.009 0.000 2.464 115 E HA -0.301 4.049 4.350 0.001 0.000 0.250 115 E C 1.644 178.238 176.600 -0.010 0.000 1.063 115 E CA 2.787 59.182 56.400 -0.009 0.000 1.155 115 E CB -0.663 29.035 29.700 -0.003 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 -0.005 0.000 1.941 116 L HA -0.218 4.123 4.340 0.001 0.000 0.224 116 L C 2.272 179.138 176.870 -0.007 0.000 1.081 116 L CA 2.450 57.289 54.840 -0.002 0.000 0.784 116 L CB -1.453 40.607 42.059 0.001 0.000 0.894 116 L HN 0.265 nan 8.230 nan 0.000 0.436 117 D N -1.234 119.161 120.400 -0.009 0.000 2.133 117 D HA -0.182 4.459 4.640 0.001 0.000 0.195 117 D C 2.092 178.376 176.300 -0.026 0.000 0.997 117 D CA 1.363 55.355 54.000 -0.013 0.000 0.840 117 D CB 0.025 40.817 40.800 -0.013 0.000 0.947 117 D HN 0.362 nan 8.370 nan 0.000 0.452 118 A N 0.635 123.438 122.820 -0.028 0.000 1.883 118 A HA -0.085 4.236 4.320 0.001 0.000 0.217 118 A C 2.341 179.890 177.584 -0.059 0.000 1.186 118 A CA 2.486 54.499 52.037 -0.041 0.000 0.624 118 A CB -1.275 17.705 19.000 -0.033 0.000 0.822 118 A HN 0.307 nan 8.150 nan 0.000 0.444 119 A N -0.728 122.064 122.820 -0.047 0.000 1.879 119 A HA -0.310 4.011 4.320 0.001 0.000 0.222 119 A C 2.509 180.030 177.584 -0.106 0.000 1.368 119 A CA 2.910 54.914 52.037 -0.055 0.000 0.707 119 A CB -1.431 17.558 19.000 -0.017 0.000 0.846 119 A HN 0.530 nan 8.150 nan 0.000 0.468 120 S N -1.084 114.569 115.700 -0.078 0.000 2.368 120 S HA -0.133 4.338 4.470 0.001 0.000 0.224 120 S C 1.999 176.474 174.600 -0.209 0.000 1.029 120 S CA 1.603 59.735 58.200 -0.113 0.000 0.988 120 S CB -0.313 62.904 63.200 0.028 0.000 0.838 120 S HN 0.557 nan 8.310 nan 0.000 0.462 121 K N 0.516 120.838 120.400 -0.130 0.000 2.000 121 K HA -0.173 4.147 4.320 0.001 0.000 0.218 121 K C 2.138 178.618 176.600 -0.199 0.000 1.053 121 K CA 2.090 58.302 56.287 -0.124 0.000 0.946 121 K CB -0.697 31.753 32.500 -0.082 0.000 0.723 121 K HN 0.474 nan 8.250 nan 0.000 0.446 122 V N -1.538 118.257 119.914 -0.199 0.000 2.379 122 V HA -0.169 3.952 4.120 0.001 0.000 0.245 122 V C 2.078 177.948 176.094 -0.374 0.000 1.044 122 V CA 1.227 63.395 62.300 -0.219 0.000 1.036 122 V CB -0.488 31.247 31.823 -0.147 0.000 0.664 122 V HN 0.160 nan 8.190 nan 0.000 0.453 123 M N 1.039 120.351 119.600 -0.479 0.000 2.279 123 M HA -0.050 4.430 4.480 0.001 0.000 0.264 123 M C 2.009 177.227 176.300 -1.805 0.000 1.062 123 M CA 2.036 56.847 55.300 -0.814 0.000 1.099 123 M CB -1.336 30.900 32.600 -0.606 0.000 1.394 123 M HN 0.769 nan 8.290 nan 0.000 0.426 124 E N 0.877 120.238 120.200 -1.399 0.000 2.001 124 E HA -0.219 4.132 4.350 0.001 0.000 0.193 124 E C 1.940 178.160 176.600 -0.634 0.000 0.994 124 E CA 1.765 57.537 56.400 -1.046 0.000 0.815 124 E CB -0.626 28.891 29.700 -0.305 0.000 0.770 124 E HN 0.438 nan 8.360 nan 0.000 0.453 125 Q N 0.241 119.825 119.800 -0.360 0.000 2.368 125 Q HA -0.210 4.130 4.340 0.001 0.000 0.210 125 Q C 1.476 177.368 176.000 -0.180 0.000 0.982 125 Q CA 1.938 57.630 55.803 -0.186 0.000 0.884 125 Q CB -0.007 28.650 28.738 -0.134 0.000 0.933 125 Q HN 0.372 nan 8.270 nan 0.000 0.460 126 E N 0.288 120.297 120.200 -0.319 0.000 2.048 126 E HA -0.048 4.302 4.350 0.001 0.000 0.193 126 E C 1.696 178.276 176.600 -0.033 0.000 0.956 126 E CA 1.498 57.788 56.400 -0.183 0.000 0.846 126 E CB -1.028 28.549 29.700 -0.205 0.000 0.827 126 E HN 0.446 nan 8.360 nan 0.000 0.466 127 W N 1.730 123.027 121.300 -0.005 0.000 2.321 127 W HA -0.156 4.505 4.660 0.000 0.000 0.285 127 W C 1.726 178.239 176.519 -0.009 0.000 1.213 127 W CA 1.368 58.709 57.345 -0.008 0.000 1.205 127 W CB -1.124 28.330 29.460 -0.009 0.000 1.134 127 W HN 0.040 nan 8.180 nan 0.000 0.549 128 R N 0.972 121.793 120.500 0.535 0.000 2.073 128 R HA -0.124 4.216 4.340 0.001 0.000 0.229 128 R C 2.273 178.665 176.300 0.152 0.000 1.120 128 R CA 1.732 58.031 56.100 0.332 0.000 0.967 128 R CB -0.697 29.778 30.300 0.292 0.000 0.862 128 R HN 0.572 nan 8.270 nan 0.000 0.436 129 E N 1.172 121.432 120.200 0.101 0.000 2.267 129 E HA -0.218 4.133 4.350 0.001 0.000 0.197 129 E C 1.579 178.218 176.600 0.065 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 0.027 0.000 0.751 129 E HN 0.181 nan 8.360 nan 0.000 0.491 130 K N 0.505 120.960 120.400 0.093 0.000 2.044 130 K HA 0.037 4.357 4.320 0.001 0.000 0.204 130 K C 2.247 178.884 176.600 0.062 0.000 1.049 130 K CA 1.060 57.396 56.287 0.081 0.000 0.945 130 K CB -0.189 32.378 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 -0.262 4.058 4.320 0.001 0.000 0.220 131 A C 1.900 179.497 177.584 0.021 0.000 1.171 131 A CA 2.142 54.196 52.037 0.029 0.000 0.640 131 A CB -0.520 18.495 19.000 0.026 0.000 0.811 131 A HN 0.441 nan 8.150 nan 0.000 0.451 132 K N -1.395 119.028 120.400 0.039 0.000 2.243 132 K HA 0.015 4.335 4.320 0.001 0.000 0.201 132 K C 1.857 178.484 176.600 0.044 0.000 1.051 132 K CA 0.796 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 0.102 nan 8.250 nan 0.000 0.465 133 K N 2.058 122.484 120.400 0.042 0.000 1.987 133 K HA -0.204 4.117 4.320 0.001 0.000 0.216 133 K C 1.800 178.428 176.600 0.045 0.000 1.051 133 K CA 2.558 58.870 56.287 0.042 0.000 0.942 133 K CB -0.478 32.046 32.500 0.040 0.000 0.722 133 K HN 0.583 nan 8.250 nan 0.000 0.444 134 D N 0.275 120.696 120.400 0.036 0.000 2.144 134 D HA -0.182 4.458 4.640 0.001 0.000 0.199 134 D C 2.104 178.436 176.300 0.054 0.000 0.984 134 D CA 0.788 54.809 54.000 0.034 0.000 0.834 134 D CB -0.452 40.350 40.800 0.003 0.000 0.955 134 D HN 0.053 nan 8.370 nan 0.000 0.465 135 L N 0.671 121.918 121.223 0.039 0.000 1.970 135 L HA -0.173 4.167 4.340 0.001 0.000 0.212 135 L C 2.177 179.144 176.870 0.162 0.000 1.071 135 L CA 1.948 56.830 54.840 0.069 0.000 0.751 135 L CB -0.579 41.506 42.059 0.043 0.000 0.889 135 L HN 0.070 nan 8.230 nan 0.000 0.432 136 E N -1.090 119.179 120.200 0.115 0.000 2.333 136 E HA -0.250 4.101 4.350 0.001 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 0.516 nan 8.360 nan 0.000 0.507 137 E N 0.606 120.880 120.200 0.122 0.000 2.005 137 E HA -0.218 4.133 4.350 0.001 0.000 0.198 137 E C 1.360 178.068 176.600 0.179 0.000 1.010 137 E CA 1.462 57.933 56.400 0.119 0.000 0.825 137 E CB -0.307 29.456 29.700 0.106 0.000 0.769 137 E HN 0.269 nan 8.360 nan 0.000 0.456 138 W N 1.843 123.147 121.300 0.006 0.000 2.286 138 W HA -0.381 4.280 4.660 0.001 0.000 0.341 138 W C 2.355 178.877 176.519 0.004 0.000 1.359 138 W CA 2.571 59.919 57.345 0.004 0.000 1.269 138 W CB -1.358 28.104 29.460 0.004 0.000 1.123 138 W HN 0.223 nan 8.180 nan 0.000 0.467 139 N N -0.166 118.644 118.700 0.184 0.000 2.027 139 N HA -0.293 4.448 4.740 0.001 0.000 0.200 139 N C 1.818 177.304 175.510 -0.039 0.000 1.042 139 N CA 2.767 55.823 53.050 0.011 0.000 0.871 139 N CB -1.116 37.417 38.487 0.076 0.000 1.063 139 N HN 0.520 nan 8.380 nan 0.000 0.438 140 Q N -0.151 119.653 119.800 0.007 0.000 1.948 140 Q HA -0.118 4.222 4.340 0.001 0.000 0.205 140 Q C 2.369 178.355 176.000 -0.023 0.000 0.992 140 Q CA 1.751 57.551 55.803 -0.005 0.000 0.849 140 Q CB -0.216 28.531 28.738 0.016 0.000 0.918 140 Q HN 0.328 nan 8.270 nan 0.000 0.421 141 R N 0.018 120.515 120.500 -0.005 0.000 2.134 141 R HA -0.250 4.091 4.340 0.001 0.000 0.248 141 R C 2.435 178.702 176.300 -0.054 0.000 1.143 141 R CA 2.009 58.102 56.100 -0.011 0.000 0.957 141 R CB -0.082 30.232 30.300 0.023 0.000 0.867 141 R HN 0.357 nan 8.270 nan 0.000 0.441 142 Q N -0.152 119.578 119.800 -0.115 0.000 2.014 142 Q HA -0.195 4.146 4.340 0.001 0.000 0.207 142 Q C 2.181 178.107 176.000 -0.122 0.000 0.993 142 Q CA 2.213 57.911 55.803 -0.175 0.000 0.850 142 Q CB -0.344 28.184 28.738 -0.350 0.000 0.916 142 Q HN 0.358 nan 8.270 nan 0.000 0.417 143 S N 1.603 117.236 115.700 -0.112 0.000 2.422 143 S HA -0.271 4.200 4.470 0.001 0.000 0.248 143 S C 1.847 176.415 174.600 -0.053 0.000 1.069 143 S CA 2.198 60.352 58.200 -0.077 0.000 1.214 143 S CB -0.614 62.551 63.200 -0.058 0.000 1.122 143 S HN 0.462 nan 8.310 nan 0.000 0.432 144 E N 0.876 121.052 120.200 -0.040 0.000 2.077 144 E HA -0.141 4.209 4.350 0.001 0.000 0.193 144 E C 2.530 179.113 176.600 -0.027 0.000 0.989 144 E CA 1.027 57.410 56.400 -0.028 0.000 0.800 144 E CB -0.160 29.529 29.700 -0.018 0.000 0.746 144 E HN 0.379 nan 8.360 nan 0.000 0.452 145 Q N 0.458 120.239 119.800 -0.031 0.000 1.993 145 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 145 Q C 2.711 178.692 176.000 -0.032 0.000 0.984 145 Q CA 1.778 57.565 55.803 -0.027 0.000 0.837 145 Q CB -0.750 27.972 28.738 -0.026 0.000 0.902 145 Q HN 0.434 nan 8.270 nan 0.000 0.423 146 V N -0.517 119.369 119.914 -0.046 0.000 2.688 146 V HA -0.200 3.920 4.120 0.001 0.000 0.256 146 V C 1.999 178.070 176.094 -0.038 0.000 1.084 146 V CA 2.186 64.458 62.300 -0.047 0.000 1.103 146 V CB -0.391 31.393 31.823 -0.066 0.000 0.688 146 V HN 0.090 nan 8.190 nan 0.000 0.480 147 E N 0.961 121.140 120.200 -0.036 0.000 2.076 147 E HA -0.058 4.292 4.350 0.001 0.000 0.190 147 E C 2.222 178.809 176.600 -0.021 0.000 0.979 147 E CA 1.367 57.750 56.400 -0.028 0.000 0.807 147 E CB -0.341 29.343 29.700 -0.027 0.000 0.761 147 E HN 0.673 nan 8.360 nan 0.000 0.454 148 K N 0.090 120.478 120.400 -0.020 0.000 2.148 148 K HA -0.061 4.259 4.320 0.001 0.000 0.204 148 K C 1.829 178.421 176.600 -0.014 0.000 1.050 148 K CA 0.993 57.271 56.287 -0.015 0.000 0.942 148 K CB -0.110 32.383 32.500 -0.013 0.000 0.724 148 K HN 0.189 nan 8.250 nan 0.000 0.446 149 N N 0.674 119.364 118.700 -0.018 0.000 2.002 149 N HA -0.224 4.517 4.740 0.001 0.000 0.199 149 N C 1.559 177.060 175.510 -0.015 0.000 1.060 149 N CA 1.492 54.532 53.050 -0.017 0.000 0.867 149 N CB -0.092 38.382 38.487 -0.022 0.000 1.069 149 N HN 0.097 nan 8.380 nan 0.000 0.430 150 K N 1.025 121.415 120.400 -0.017 0.000 2.127 150 K HA -0.191 4.130 4.320 0.001 0.000 0.208 150 K C 2.261 178.855 176.600 -0.011 0.000 1.047 150 K CA 1.336 57.614 56.287 -0.014 0.000 0.927 150 K CB -0.594 31.896 32.500 -0.016 0.000 0.716 150 K HN 0.467 nan 8.250 nan 0.000 0.450 151 I N -0.126 120.437 120.570 -0.011 0.000 2.229 151 I HA -0.279 3.892 4.170 0.001 0.000 0.250 151 I C 0.313 176.425 176.117 -0.008 0.000 1.096 151 I CA 1.283 62.578 61.300 -0.009 0.000 1.358 151 I CB -0.398 37.596 38.000 -0.009 0.000 1.047 151 I HN -0.007 nan 8.210 nan 0.000 0.422 152 N N 1.718 120.413 118.700 -0.008 0.000 2.467 152 N HA 0.178 4.919 4.740 0.001 0.000 0.262 152 N C 0.050 175.556 175.510 -0.007 0.000 1.234 152 N CA 0.196 53.242 53.050 -0.006 0.000 0.952 152 N CB 0.288 38.772 38.487 -0.006 0.000 1.158 152 N HN 0.375 nan 8.380 nan 0.000 0.463 153 N N -0.727 117.970 118.700 -0.005 0.000 2.818 153 N HA -0.199 4.542 4.740 0.001 0.000 0.250 153 N C -0.171 175.335 175.510 -0.006 0.000 1.108 153 N CA 0.348 53.395 53.050 -0.005 0.000 0.745 153 N CB -0.239 38.244 38.487 -0.006 0.000 1.104 153 N HN 0.526 nan 8.380 nan 0.000 0.557 154 R N -0.181 120.316 120.500 -0.005 0.000 2.637 154 R HA 0.200 4.540 4.340 0.001 0.000 0.262 154 R C 0.830 177.127 176.300 -0.005 0.000 0.959 154 R CA 0.181 56.278 56.100 -0.005 0.000 1.061 154 R CB 0.458 30.754 30.300 -0.006 0.000 1.610 154 R HN 0.256 nan 8.270 nan 0.000 0.548 155 I N -1.103 119.464 120.570 -0.004 0.000 3.555 155 I HA 0.582 4.753 4.170 0.001 0.000 0.343 155 I C -0.251 175.865 176.117 -0.003 0.000 1.426 155 I CA -0.488 60.810 61.300 -0.004 0.000 1.157 155 I CB 0.893 38.891 38.000 -0.003 0.000 1.526 155 I HN 0.018 nan 8.210 nan 0.000 0.461 156 A N 1.608 124.426 122.820 -0.003 0.000 3.215 156 A HA -0.170 4.151 4.320 0.001 0.000 0.263 156 A C 0.470 178.052 177.584 -0.003 0.000 1.303 156 A CA 0.134 52.169 52.037 -0.003 0.000 0.736 156 A CB -1.937 17.062 19.000 -0.002 0.000 1.063 156 A HN 0.750 nan 8.150 nan 0.000 0.402 157 D N 0.168 120.566 120.400 -0.003 0.000 3.091 157 D HA -0.107 4.533 4.640 0.001 0.000 0.201 157 D C 1.412 177.710 176.300 -0.003 0.000 1.248 157 D CA 3.135 57.133 54.000 -0.003 0.000 0.609 157 D CB -0.961 39.837 40.800 -0.003 0.000 0.970 157 D HN 2.314 nan 8.370 nan 0.000 0.396 158 K N -2.127 118.271 120.400 -0.003 0.000 3.609 158 K HA -0.273 4.047 4.320 0.001 0.000 0.277 158 K C 1.469 178.068 176.600 -0.002 0.000 1.196 158 K CA 2.327 58.612 56.287 -0.003 0.000 1.022 158 K CB -2.199 30.299 32.500 -0.003 0.000 1.292 158 K HN 0.776 nan 8.250 nan 0.000 0.484 159 A N -0.869 121.950 122.820 -0.002 0.000 1.887 159 A HA 0.598 4.918 4.320 0.001 0.000 0.210 159 A C 2.411 179.994 177.584 -0.002 0.000 1.221 159 A CA 2.103 54.139 52.037 -0.002 0.000 0.635 159 A CB -0.108 18.891 19.000 -0.002 0.000 0.881 159 A HN 1.908 nan 8.150 nan 0.000 0.456 160 F N -1.327 118.621 119.950 -0.002 0.000 2.664 160 F HA 0.444 4.971 4.527 0.001 0.000 0.301 160 F C 1.753 177.552 175.800 -0.002 0.000 1.126 160 F CA 0.453 58.452 58.000 -0.002 0.000 1.373 160 F CB -1.780 37.219 39.000 -0.002 0.000 1.042 160 F HN 0.632 nan 8.300 nan 0.000 0.535 161 Y N -1.609 118.689 120.300 -0.002 0.000 2.539 161 Y HA 0.411 4.961 4.550 0.001 0.000 0.284 161 Y C 1.696 177.594 175.900 -0.002 0.000 1.134 161 Y CA 1.188 59.286 58.100 -0.002 0.000 1.251 161 Y CB -1.017 37.441 38.460 -0.003 0.000 1.260 161 Y HN 0.643 nan 8.280 nan 0.000 0.528 162 Q N -0.089 119.709 119.800 -0.002 0.000 2.455 162 Q HA 0.366 4.707 4.340 0.001 0.000 0.184 162 Q C 2.059 178.059 176.000 -0.001 0.000 1.145 162 Q CA 2.367 58.169 55.803 -0.002 0.000 1.123 162 Q CB -1.434 27.303 28.738 -0.001 0.000 2.291 162 Q HN 2.052 nan 8.270 nan 0.000 0.584 163 Q N -2.828 116.972 119.800 -0.001 0.000 2.616 163 Q HA -0.358 3.982 4.340 0.001 0.000 0.446 163 Q C 1.013 177.013 176.000 -0.001 0.000 0.974 163 Q CA 4.703 60.506 55.803 -0.001 0.000 0.987 163 Q CB -3.095 25.642 28.738 -0.001 0.000 1.560 163 Q HN 1.561 nan 8.270 nan 0.000 1.057 164 P HA -0.172 nan 4.420 nan 0.000 0.210 164 P C 1.413 178.712 177.300 -0.001 0.000 1.151 164 P CA 4.351 67.451 63.100 -0.001 0.000 0.949 164 P CB -1.256 30.443 31.700 -0.001 0.000 0.786 165 D N -1.706 118.693 120.400 -0.001 0.000 2.149 165 D HA 0.299 4.939 4.640 0.001 0.000 0.201 165 D C 1.656 177.955 176.300 -0.001 0.000 0.972 165 D CA 1.097 55.097 54.000 -0.001 0.000 0.835 165 D CB -0.794 40.005 40.800 -0.002 0.000 0.966 165 D HN 0.615 nan 8.370 nan 0.000 0.476 166 A N -0.814 122.005 122.820 -0.001 0.000 3.029 166 A HA 0.499 4.819 4.320 0.001 0.000 0.251 166 A C 1.075 178.659 177.584 -0.001 0.000 1.749 166 A CA 1.480 53.516 52.037 -0.001 0.000 1.386 166 A CB -1.273 17.726 19.000 -0.001 0.000 1.043 166 A HN 0.996 nan 8.150 nan 0.000 0.638 167 D N -1.961 118.439 120.400 -0.000 0.000 4.383 167 D HA 0.352 4.992 4.640 0.001 0.000 0.154 167 D C 0.563 176.863 176.300 -0.000 0.000 0.416 167 D CA 0.265 54.264 54.000 -0.000 0.000 0.604 167 D CB -2.269 38.531 40.800 -0.000 0.000 1.641 167 D HN 1.560 nan 8.370 nan 0.000 0.062 203 ? N 0.000 9999.000 9999.000 0.000 0.000 0.000 203 ? HA 0.000 9999.000 9999.000 0.001 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