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 3m9e_1_E DATA FIRST_RESID 104 DATA SEQUENCE ELCVVCGDKA TGYHYRCITC EGCKGFFRRT IQKSLHPSYS CKYEGKCIID DATA SEQUENCE KVTRNQCQEC RFKKCIYVGM ATDLVLDDSK RLAKRKLIEE NREKRRREEL DATA SEQUENCE QK 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.574 176.600 -0.043 0.000 1.382 104 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 104 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 105 L N 2.148 123.349 121.223 -0.037 0.000 2.307 105 L HA 0.446 4.786 4.340 -0.001 0.000 0.282 105 L C 0.363 177.219 176.870 -0.022 0.000 1.051 105 L CA -1.045 53.781 54.840 -0.023 0.000 0.804 105 L CB 1.496 43.545 42.059 -0.016 0.000 1.197 105 L HN 0.484 nan 8.230 nan 0.000 0.431 106 C N 3.477 122.772 119.300 -0.008 0.000 2.596 106 C HA 0.043 4.502 4.460 -0.001 0.000 0.414 106 C C 1.965 176.958 174.990 0.005 0.000 1.396 106 C CA -0.334 58.687 59.018 0.005 0.000 1.698 106 C CB 0.075 27.827 27.740 0.020 0.000 2.572 106 C HN 0.718 nan 8.230 nan 0.000 0.604 107 V N 5.146 125.065 119.914 0.008 0.000 3.141 107 V HA -0.010 4.109 4.120 -0.001 0.000 0.265 107 V C 1.603 177.712 176.094 0.025 0.000 1.126 107 V CA 1.718 64.028 62.300 0.015 0.000 1.141 107 V CB -0.912 30.922 31.823 0.018 0.000 0.743 107 V HN 0.797 nan 8.190 nan 0.000 0.492 108 V N 0.595 120.522 119.914 0.023 0.000 2.426 108 V HA -0.098 4.022 4.120 -0.001 0.000 0.242 108 V C 2.475 178.571 176.094 0.004 0.000 1.036 108 V CA 1.907 64.221 62.300 0.022 0.000 1.044 108 V CB 0.382 32.223 31.823 0.030 0.000 0.688 108 V HN 0.860 nan 8.190 nan 0.000 0.462 109 C N -1.575 117.725 119.300 -0.001 0.000 3.730 109 C HA 0.681 5.140 4.460 -0.001 0.000 0.397 109 C C 1.848 176.830 174.990 -0.013 0.000 1.468 109 C CA 0.201 59.209 59.018 -0.016 0.000 1.931 109 C CB 0.464 28.188 27.740 -0.026 0.000 2.773 109 C HN 0.910 nan 8.230 nan 0.000 0.692 110 G N 2.233 111.030 108.800 -0.005 0.000 2.175 110 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.244 110 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.244 110 G C -0.304 174.591 174.900 -0.007 0.000 0.982 110 G CA 0.640 45.736 45.100 -0.007 0.000 0.641 110 G HN 0.939 nan 8.290 nan 0.000 0.527 111 D N 0.126 120.523 120.400 -0.005 0.000 2.511 111 D HA 0.499 5.138 4.640 -0.001 0.000 0.276 111 D C 0.535 176.835 176.300 -0.000 0.000 1.220 111 D CA -0.735 53.263 54.000 -0.004 0.000 1.077 111 D CB 0.435 41.234 40.800 -0.003 0.000 1.126 111 D HN 0.069 nan 8.370 nan 0.000 0.583 112 K N -0.218 120.183 120.400 0.000 0.000 2.437 112 K HA 0.310 4.630 4.320 -0.001 0.000 0.277 112 K C -0.492 176.114 176.600 0.009 0.000 1.073 112 K CA -0.059 56.228 56.287 0.001 0.000 1.105 112 K CB -0.327 32.174 32.500 0.002 0.000 0.881 112 K HN 0.469 nan 8.250 nan 0.000 0.475 113 A N 3.387 126.208 122.820 0.001 0.000 2.287 113 A HA 0.373 4.693 4.320 -0.001 0.000 0.273 113 A C 0.391 177.986 177.584 0.019 0.000 1.091 113 A CA -0.010 52.034 52.037 0.012 0.000 0.817 113 A CB 0.410 19.394 19.000 -0.026 0.000 1.069 113 A HN 0.869 nan 8.150 nan 0.000 0.492 114 T N -1.919 112.679 114.554 0.074 0.000 3.380 114 T HA 0.558 4.908 4.350 -0.001 0.000 0.289 114 T C 0.617 175.341 174.700 0.040 0.000 1.012 114 T CA 0.602 62.757 62.100 0.091 0.000 0.944 114 T CB -0.672 68.293 68.868 0.162 0.000 1.172 114 T HN 2.560 nan 8.240 nan 0.000 0.502 115 G N 1.027 109.754 108.800 -0.122 0.000 2.549 115 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.404 115 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.404 115 G C -1.142 173.437 174.900 -0.535 0.000 1.292 115 G CA -1.162 43.745 45.100 -0.320 0.000 0.935 115 G HN 0.322 nan 8.290 nan 0.000 0.512 116 Y N 1.799 121.850 120.300 -0.415 0.000 2.411 116 Y HA 0.573 5.123 4.550 -0.001 0.000 0.333 116 Y C 1.134 176.564 175.900 -0.784 0.000 1.186 116 Y CA 0.545 58.400 58.100 -0.408 0.000 1.381 116 Y CB 0.946 39.264 38.460 -0.235 0.000 1.273 116 Y HN 0.505 nan 8.280 nan 0.000 0.546 117 H N 3.013 122.134 119.070 0.085 0.000 3.083 117 H HA 0.134 4.690 4.556 -0.001 0.000 0.339 117 H C -0.999 174.301 175.328 -0.047 0.000 1.020 117 H CA -1.452 54.523 56.048 -0.122 0.000 1.360 117 H CB 0.735 30.482 29.762 -0.025 0.000 1.811 117 H HN 0.748 nan 8.280 nan 0.000 0.493 118 Y N 1.790 122.183 120.300 0.156 0.000 3.225 118 Y HA -0.352 4.198 4.550 -0.001 0.000 0.211 118 Y C 1.007 176.904 175.900 -0.004 0.000 1.223 118 Y CA 0.819 58.964 58.100 0.075 0.000 1.284 118 Y CB -1.829 36.665 38.460 0.056 0.000 1.367 118 Y HN 0.803 nan 8.280 nan 0.000 0.566 119 R N -4.621 115.917 120.500 0.063 0.000 3.892 119 R HA -0.213 4.127 4.340 -0.001 0.000 0.441 119 R C -0.375 175.986 176.300 0.102 0.000 1.052 119 R CA 0.999 57.099 56.100 -0.000 0.000 1.190 119 R CB -2.168 28.120 30.300 -0.021 0.000 1.808 119 R HN 0.437 nan 8.270 nan 0.000 0.538 120 C N 0.819 120.241 119.300 0.203 0.000 2.889 120 C HA 0.555 5.014 4.460 -0.001 0.000 0.307 120 C C 0.606 175.696 174.990 0.168 0.000 1.251 120 C CA -1.005 58.138 59.018 0.207 0.000 1.593 120 C CB 1.647 29.425 27.740 0.064 0.000 2.104 120 C HN 0.195 nan 8.230 nan 0.000 0.476 121 I N 3.803 124.375 120.570 0.003 0.000 2.389 121 I HA 0.270 4.440 4.170 -0.001 0.000 0.295 121 I C 0.768 176.875 176.117 -0.017 0.000 1.117 121 I CA 1.052 62.251 61.300 -0.169 0.000 1.317 121 I CB -0.869 36.997 38.000 -0.223 0.000 1.431 121 I HN 0.921 nan 8.210 nan 0.000 0.521 122 T N 2.876 117.476 114.554 0.076 0.000 2.883 122 T HA 0.546 4.895 4.350 -0.001 0.000 0.296 122 T C 0.111 174.910 174.700 0.164 0.000 1.117 122 T CA -0.894 61.287 62.100 0.135 0.000 1.006 122 T CB 1.929 70.910 68.868 0.189 0.000 1.191 122 T HN 0.641 nan 8.240 nan 0.000 0.508 123 C N 0.768 120.127 119.300 0.098 0.000 2.470 123 C HA 0.597 5.056 4.460 -0.001 0.000 0.350 123 C C 1.989 176.997 174.990 0.029 0.000 1.341 123 C CA -0.587 58.471 59.018 0.067 0.000 2.440 123 C CB -0.054 27.709 27.740 0.040 0.000 2.295 123 C HN 0.928 nan 8.230 nan 0.000 0.645 124 E N 0.930 121.131 120.200 0.002 0.000 2.118 124 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 124 E C 2.242 178.850 176.600 0.014 0.000 0.992 124 E CA 1.923 58.298 56.400 -0.042 0.000 0.804 124 E CB -0.859 28.834 29.700 -0.011 0.000 0.741 124 E HN 1.002 nan 8.360 nan 0.000 0.458 125 G N 0.590 109.417 108.800 0.045 0.000 2.433 125 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 125 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 125 G C 1.954 176.941 174.900 0.146 0.000 1.186 125 G CA 1.076 46.224 45.100 0.079 0.000 0.779 125 G HN 0.333 nan 8.290 nan 0.000 0.543 126 C N 0.360 119.739 119.300 0.132 0.000 2.425 126 C HA 0.034 4.493 4.460 -0.001 0.000 0.277 126 C C 2.738 177.914 174.990 0.310 0.000 1.280 126 C CA 1.103 60.251 59.018 0.216 0.000 1.744 126 C CB -0.643 27.182 27.740 0.142 0.000 1.989 126 C HN 0.600 nan 8.230 nan 0.000 0.491 127 K N 1.048 121.572 120.400 0.206 0.000 2.009 127 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 127 K C 2.153 178.932 176.600 0.299 0.000 1.049 127 K CA 2.109 58.548 56.287 0.255 0.000 0.929 127 K CB -0.688 31.745 32.500 -0.110 0.000 0.714 127 K HN 0.481 nan 8.250 nan 0.000 0.440 128 G N 0.678 109.596 108.800 0.197 0.000 2.418 128 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 128 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 128 G C 1.369 176.390 174.900 0.202 0.000 1.158 128 G CA 0.799 46.004 45.100 0.174 0.000 0.771 128 G HN 0.437 nan 8.290 nan 0.000 0.545 129 F N 0.780 120.810 119.950 0.134 0.000 2.069 129 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 129 F C 2.203 178.121 175.800 0.196 0.000 1.113 129 F CA 1.731 59.820 58.000 0.149 0.000 1.214 129 F CB -0.490 38.605 39.000 0.159 0.000 0.978 129 F HN 0.132 nan 8.300 nan 0.000 0.474 130 F N 1.313 121.330 119.950 0.112 0.000 2.095 130 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 130 F C 2.771 178.450 175.800 -0.202 0.000 1.104 130 F CA 2.241 60.227 58.000 -0.024 0.000 1.232 130 F CB -0.710 38.311 39.000 0.034 0.000 0.987 130 F HN -0.052 nan 8.300 nan 0.000 0.475 131 R N 0.760 121.193 120.500 -0.111 0.000 2.080 131 R HA -0.220 4.120 4.340 -0.001 0.000 0.236 131 R C 2.554 178.722 176.300 -0.219 0.000 1.137 131 R CA 2.174 58.159 56.100 -0.191 0.000 0.943 131 R CB -0.427 29.930 30.300 0.095 0.000 0.846 131 R HN 0.451 nan 8.270 nan 0.000 0.431 132 R N -0.678 119.726 120.500 -0.159 0.000 2.148 132 R HA 0.002 4.341 4.340 -0.001 0.000 0.223 132 R C 1.742 177.887 176.300 -0.258 0.000 1.088 132 R CA 1.614 57.619 56.100 -0.157 0.000 0.985 132 R CB -0.530 29.724 30.300 -0.077 0.000 0.880 132 R HN 0.076 nan 8.270 nan 0.000 0.451 133 T N 1.937 116.245 114.554 -0.410 0.000 2.674 133 T HA -0.059 4.291 4.350 -0.001 0.000 0.265 133 T C 1.862 176.294 174.700 -0.447 0.000 1.039 133 T CA 1.459 63.255 62.100 -0.506 0.000 1.150 133 T CB -0.056 68.371 68.868 -0.734 0.000 0.864 133 T HN 0.092 nan 8.240 nan 0.000 0.427 134 I N 1.226 121.501 120.570 -0.492 0.000 2.252 134 I HA -0.090 4.080 4.170 -0.001 0.000 0.245 134 I C 2.569 178.543 176.117 -0.239 0.000 1.102 134 I CA 1.176 62.252 61.300 -0.374 0.000 1.385 134 I CB -1.416 36.269 38.000 -0.525 0.000 1.064 134 I HN 0.342 nan 8.210 nan 0.000 0.414 135 Q N 0.934 120.602 119.800 -0.221 0.000 2.045 135 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 135 Q C 1.808 177.730 176.000 -0.130 0.000 0.991 135 Q CA 1.984 57.705 55.803 -0.136 0.000 0.851 135 Q CB 0.023 28.699 28.738 -0.103 0.000 0.911 135 Q HN 0.463 nan 8.270 nan 0.000 0.418 136 K N -0.624 119.681 120.400 -0.159 0.000 2.374 136 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 136 K C 0.074 176.555 176.600 -0.198 0.000 1.023 136 K CA 0.318 56.515 56.287 -0.150 0.000 1.103 136 K CB 0.792 33.211 32.500 -0.135 0.000 0.848 136 K HN -0.021 nan 8.250 nan 0.000 0.528 137 S N 0.806 116.365 115.700 -0.234 0.000 3.749 137 S HA -0.127 4.342 4.470 -0.001 0.000 0.348 137 S C 0.757 175.058 174.600 -0.498 0.000 1.045 137 S CA 0.157 58.175 58.200 -0.303 0.000 1.051 137 S CB -1.813 61.244 63.200 -0.238 0.000 0.898 137 S HN 0.315 nan 8.310 nan 0.000 0.472 138 L N 0.099 121.002 121.223 -0.533 0.000 2.240 138 L HA -0.082 4.258 4.340 -0.001 0.000 0.211 138 L C 2.309 178.524 176.870 -1.092 0.000 1.106 138 L CA 1.714 56.153 54.840 -0.669 0.000 0.793 138 L CB -0.584 41.161 42.059 -0.522 0.000 0.927 138 L HN 0.770 nan 8.230 nan 0.000 0.446 139 H N -0.892 117.500 119.070 -1.131 0.000 2.357 139 H HA -0.154 4.401 4.556 -0.001 0.000 0.296 139 H C -0.752 174.209 175.328 -0.611 0.000 1.108 139 H CA 1.195 56.525 56.048 -1.195 0.000 1.273 139 H CB -2.338 26.715 29.762 -1.182 0.000 1.367 139 H HN 0.195 nan 8.280 nan 0.000 0.498 140 P HA -0.139 nan 4.420 nan 0.000 0.221 140 P C 1.351 178.515 177.300 -0.226 0.000 1.145 140 P CA 2.147 65.048 63.100 -0.332 0.000 0.795 140 P CB -0.018 31.457 31.700 -0.376 0.000 0.775 141 S N -3.752 111.760 115.700 -0.313 0.000 2.575 141 S HA 0.028 4.498 4.470 -0.001 0.000 0.215 141 S C 0.518 175.141 174.600 0.038 0.000 0.966 141 S CA -0.332 57.785 58.200 -0.139 0.000 0.911 141 S CB -0.853 62.264 63.200 -0.138 0.000 0.780 141 S HN -0.060 nan 8.310 nan 0.000 0.514 142 Y N 2.394 122.680 120.300 -0.024 0.000 2.425 142 Y HA 0.608 5.158 4.550 -0.000 0.000 0.331 142 Y C 0.645 176.577 175.900 0.053 0.000 1.157 142 Y CA -1.596 56.525 58.100 0.035 0.000 1.372 142 Y CB 0.588 39.103 38.460 0.091 0.000 1.253 142 Y HN 0.166 nan 8.280 nan 0.000 0.536 143 S N 2.444 118.272 115.700 0.214 0.000 2.775 143 S HA 0.237 4.707 4.470 -0.001 0.000 0.277 143 S C -0.876 173.775 174.600 0.085 0.000 1.156 143 S CA -0.749 57.524 58.200 0.122 0.000 1.081 143 S CB 0.133 63.376 63.200 0.072 0.000 1.054 143 S HN 0.856 nan 8.310 nan 0.000 0.482 144 C N 5.785 125.144 119.300 0.097 0.000 2.633 144 C HA 0.294 4.754 4.460 -0.001 0.000 0.415 144 C C 1.504 176.498 174.990 0.008 0.000 1.393 144 C CA 0.151 59.221 59.018 0.086 0.000 1.700 144 C CB -0.894 26.920 27.740 0.123 0.000 2.541 144 C HN 1.006 nan 8.230 nan 0.000 0.603 145 K N 3.349 123.690 120.400 -0.097 0.000 2.487 145 K HA 0.108 4.428 4.320 -0.001 0.000 0.192 145 K C -0.586 175.658 176.600 -0.595 0.000 1.027 145 K CA 0.901 56.958 56.287 -0.383 0.000 1.054 145 K CB 0.163 32.321 32.500 -0.570 0.000 0.824 145 K HN 0.789 nan 8.250 nan 0.000 0.510 146 Y N 0.170 120.478 120.300 0.014 0.000 2.889 146 Y HA 0.136 4.686 4.550 -0.001 0.000 0.317 146 Y C -0.331 175.577 175.900 0.013 0.000 1.414 146 Y CA -1.716 56.390 58.100 0.010 0.000 1.091 146 Y CB 0.572 39.034 38.460 0.004 0.000 1.358 146 Y HN -0.126 nan 8.280 nan 0.000 0.487 147 E N 0.142 120.470 120.200 0.213 0.000 2.508 147 E HA 0.170 4.520 4.350 -0.001 0.000 0.266 147 E C 0.420 177.085 176.600 0.109 0.000 1.010 147 E CA 0.517 56.987 56.400 0.117 0.000 0.955 147 E CB 0.234 29.980 29.700 0.077 0.000 0.946 147 E HN 0.815 nan 8.360 nan 0.000 0.454 148 G N 2.092 110.938 108.800 0.077 0.000 3.397 148 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.248 148 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.248 148 G C 0.176 175.099 174.900 0.038 0.000 1.284 148 G CA -0.209 44.934 45.100 0.072 0.000 1.570 148 G HN 0.354 nan 8.290 nan 0.000 0.587 149 K N -0.065 120.350 120.400 0.026 0.000 2.676 149 K HA 0.174 4.494 4.320 -0.001 0.000 0.205 149 K C 0.076 176.658 176.600 -0.029 0.000 1.084 149 K CA -0.570 55.710 56.287 -0.012 0.000 1.057 149 K CB 0.578 33.067 32.500 -0.018 0.000 0.791 149 K HN 0.230 nan 8.250 nan 0.000 0.484 150 C N 1.828 121.118 119.300 -0.015 0.000 2.611 150 C HA 0.102 4.561 4.460 -0.001 0.000 0.416 150 C C 1.025 175.982 174.990 -0.055 0.000 1.366 150 C CA -0.688 58.301 59.018 -0.047 0.000 1.761 150 C CB -0.810 26.921 27.740 -0.016 0.000 2.619 150 C HN 0.451 nan 8.230 nan 0.000 0.606 151 I N 4.881 125.407 120.570 -0.073 0.000 2.533 151 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 151 I C 0.137 176.218 176.117 -0.059 0.000 1.109 151 I CA 0.590 61.852 61.300 -0.063 0.000 1.412 151 I CB 0.231 38.192 38.000 -0.066 0.000 1.396 151 I HN 0.412 nan 8.210 nan 0.000 0.543 152 I N 6.624 127.163 120.570 -0.052 0.000 2.428 152 I HA 0.248 4.418 4.170 -0.001 0.000 0.279 152 I C -0.272 175.817 176.117 -0.046 0.000 1.040 152 I CA -0.425 60.842 61.300 -0.055 0.000 1.171 152 I CB 0.186 38.155 38.000 -0.053 0.000 1.312 152 I HN 0.569 nan 8.210 nan 0.000 0.470 153 D N 4.636 125.008 120.400 -0.047 0.000 2.689 153 D HA 0.339 4.978 4.640 -0.001 0.000 0.255 153 D C 0.908 177.185 176.300 -0.039 0.000 1.113 153 D CA -0.711 53.266 54.000 -0.037 0.000 1.115 153 D CB 0.896 41.676 40.800 -0.033 0.000 1.334 153 D HN 0.282 nan 8.370 nan 0.000 0.621 154 K N -0.491 119.891 120.400 -0.030 0.000 2.217 154 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 154 K C 1.614 178.196 176.600 -0.030 0.000 1.051 154 K CA 1.151 57.421 56.287 -0.027 0.000 0.952 154 K CB -0.214 32.275 32.500 -0.018 0.000 0.736 154 K HN 0.210 nan 8.250 nan 0.000 0.453 155 V N 1.523 121.419 119.914 -0.030 0.000 2.649 155 V HA -0.077 4.042 4.120 -0.001 0.000 0.248 155 V C 1.867 177.939 176.094 -0.036 0.000 1.054 155 V CA 1.992 64.275 62.300 -0.029 0.000 1.073 155 V CB -0.182 31.626 31.823 -0.025 0.000 0.699 155 V HN 0.676 nan 8.190 nan 0.000 0.463 156 T N -1.500 113.028 114.554 -0.044 0.000 3.069 156 T HA 0.087 4.437 4.350 -0.001 0.000 0.252 156 T C 1.821 176.480 174.700 -0.067 0.000 1.053 156 T CA 0.423 62.492 62.100 -0.052 0.000 0.964 156 T CB -0.377 68.457 68.868 -0.056 0.000 1.005 156 T HN 0.704 nan 8.240 nan 0.000 0.532 157 R N 1.691 122.144 120.500 -0.078 0.000 2.152 157 R HA 0.008 4.347 4.340 -0.001 0.000 0.232 157 R C 1.024 177.226 176.300 -0.163 0.000 1.117 157 R CA 1.271 57.297 56.100 -0.122 0.000 0.981 157 R CB -0.684 29.541 30.300 -0.125 0.000 0.870 157 R HN 0.289 nan 8.270 nan 0.000 0.451 158 N N 0.603 119.235 118.700 -0.113 0.000 2.322 158 N HA -0.005 4.735 4.740 -0.001 0.000 0.194 158 N C 0.951 176.419 175.510 -0.069 0.000 1.126 158 N CA 0.192 53.180 53.050 -0.104 0.000 0.845 158 N CB 0.480 38.931 38.487 -0.060 0.000 0.976 158 N HN 0.355 nan 8.380 nan 0.000 0.475 159 Q N -0.281 119.485 119.800 -0.057 0.000 2.245 159 Q HA 0.029 4.369 4.340 -0.001 0.000 0.201 159 Q C 0.397 176.401 176.000 0.007 0.000 0.955 159 Q CA 0.446 56.241 55.803 -0.015 0.000 0.870 159 Q CB 0.301 29.033 28.738 -0.011 0.000 0.945 159 Q HN 0.205 nan 8.270 nan 0.000 0.461 160 C N 0.866 120.146 119.300 -0.032 0.000 2.679 160 C HA 0.270 4.729 4.460 -0.001 0.000 0.354 160 C C 1.408 176.349 174.990 -0.081 0.000 1.067 160 C CA -0.579 58.432 59.018 -0.011 0.000 1.317 160 C CB 0.502 28.276 27.740 0.057 0.000 1.843 160 C HN 0.403 nan 8.230 nan 0.000 0.459 161 Q N 1.513 121.226 119.800 -0.145 0.000 2.084 161 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 161 Q C 1.808 177.795 176.000 -0.022 0.000 0.978 161 Q CA 2.119 57.758 55.803 -0.273 0.000 0.844 161 Q CB 0.221 28.483 28.738 -0.793 0.000 0.898 161 Q HN 0.939 nan 8.270 nan 0.000 0.426 162 E N 0.201 120.454 120.200 0.089 0.000 2.077 162 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 162 E C 1.843 178.619 176.600 0.294 0.000 0.989 162 E CA 1.342 57.939 56.400 0.329 0.000 0.800 162 E CB 0.000 29.866 29.700 0.277 0.000 0.746 162 E HN 0.320 nan 8.360 nan 0.000 0.452 163 C N 0.418 119.813 119.300 0.159 0.000 2.446 163 C HA 0.052 4.512 4.460 -0.001 0.000 0.279 163 C C 2.672 177.715 174.990 0.088 0.000 1.366 163 C CA 0.771 59.855 59.018 0.109 0.000 1.763 163 C CB -1.038 26.736 27.740 0.056 0.000 1.929 163 C HN 0.486 nan 8.230 nan 0.000 0.509 164 R N 0.291 120.818 120.500 0.045 0.000 2.075 164 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 164 R C 2.056 178.492 176.300 0.225 0.000 1.126 164 R CA 1.659 57.733 56.100 -0.043 0.000 0.963 164 R CB -0.677 29.360 30.300 -0.440 0.000 0.858 164 R HN 0.413 nan 8.270 nan 0.000 0.435 165 F N 1.591 121.761 119.950 0.368 0.000 2.075 165 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 165 F C 1.711 177.710 175.800 0.331 0.000 1.113 165 F CA 1.749 60.083 58.000 0.557 0.000 1.218 165 F CB -0.184 39.215 39.000 0.666 0.000 0.984 165 F HN -0.062 nan 8.300 nan 0.000 0.472 166 K N -0.035 120.471 120.400 0.177 0.000 2.160 166 K HA -0.260 4.060 4.320 -0.001 0.000 0.206 166 K C 2.063 178.665 176.600 0.004 0.000 1.047 166 K CA 1.740 58.039 56.287 0.019 0.000 0.930 166 K CB -0.194 32.371 32.500 0.108 0.000 0.720 166 K HN 0.151 nan 8.250 nan 0.000 0.450 167 K N 0.739 121.165 120.400 0.043 0.000 2.031 167 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 167 K C 1.922 178.552 176.600 0.050 0.000 1.049 167 K CA 1.336 57.660 56.287 0.061 0.000 0.939 167 K CB -0.341 32.181 32.500 0.037 0.000 0.717 167 K HN 0.094 nan 8.250 nan 0.000 0.438 168 C N 0.773 120.085 119.300 0.020 0.000 2.385 168 C HA -0.132 4.327 4.460 -0.001 0.000 0.275 168 C C 2.423 177.319 174.990 -0.156 0.000 1.207 168 C CA 0.637 59.630 59.018 -0.041 0.000 1.760 168 C CB -0.885 26.931 27.740 0.126 0.000 2.051 168 C HN 0.504 nan 8.230 nan 0.000 0.467 169 I N -0.402 120.031 120.570 -0.229 0.000 2.315 169 I HA -0.152 4.018 4.170 -0.001 0.000 0.248 169 I C 2.225 178.295 176.117 -0.080 0.000 1.117 169 I CA 1.640 62.817 61.300 -0.204 0.000 1.404 169 I CB -1.544 36.272 38.000 -0.307 0.000 1.071 169 I HN 0.413 nan 8.210 nan 0.000 0.419 170 Y N 2.187 122.416 120.300 -0.117 0.000 2.200 170 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 170 Y C 2.446 178.312 175.900 -0.056 0.000 1.137 170 Y CA 1.910 59.969 58.100 -0.068 0.000 1.163 170 Y CB -0.191 38.241 38.460 -0.047 0.000 0.988 170 Y HN 0.044 nan 8.280 nan 0.000 0.518 171 V N -2.107 117.783 119.914 -0.040 0.000 3.380 171 V HA 0.307 4.426 4.120 -0.001 0.000 0.268 171 V C 1.433 177.449 176.094 -0.131 0.000 1.168 171 V CA 1.158 63.405 62.300 -0.087 0.000 1.156 171 V CB -0.639 31.189 31.823 0.009 0.000 0.785 171 V HN 0.677 nan 8.190 nan 0.000 0.487 172 G N -0.561 108.150 108.800 -0.149 0.000 2.154 172 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.186 172 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.186 172 G C -0.099 174.732 174.900 -0.116 0.000 1.000 172 G CA -0.017 45.006 45.100 -0.127 0.000 0.664 172 G HN 0.460 nan 8.290 nan 0.000 0.513 173 M N 1.146 120.624 119.600 -0.202 0.000 2.248 173 M HA 0.423 4.903 4.480 -0.001 0.000 0.345 173 M C 0.878 177.079 176.300 -0.165 0.000 1.243 173 M CA 0.787 55.874 55.300 -0.355 0.000 1.090 173 M CB 0.947 32.956 32.600 -0.985 0.000 1.683 173 M HN 0.497 nan 8.290 nan 0.000 0.450 174 A N 2.772 125.611 122.820 0.032 0.000 2.391 174 A HA 0.337 4.657 4.320 -0.001 0.000 0.316 174 A C 1.224 179.040 177.584 0.386 0.000 1.381 174 A CA -0.637 51.516 52.037 0.193 0.000 0.998 174 A CB -0.219 18.876 19.000 0.157 0.000 1.147 174 A HN 0.987 nan 8.150 nan 0.000 0.545 175 T N -0.243 114.539 114.554 0.381 0.000 2.897 175 T HA -0.187 4.162 4.350 -0.001 0.000 0.271 175 T C 1.007 175.792 174.700 0.141 0.000 1.084 175 T CA 1.593 63.840 62.100 0.244 0.000 1.123 175 T CB -0.386 68.553 68.868 0.118 0.000 0.865 175 T HN 0.719 nan 8.240 nan 0.000 0.496 176 D N 1.219 121.707 120.400 0.147 0.000 2.347 176 D HA -0.030 4.609 4.640 -0.001 0.000 0.215 176 D C 1.754 178.139 176.300 0.141 0.000 0.976 176 D CA 0.321 54.387 54.000 0.110 0.000 0.884 176 D CB -0.254 40.595 40.800 0.081 0.000 0.915 176 D HN 0.434 nan 8.370 nan 0.000 0.526 177 L N 0.909 122.271 121.223 0.231 0.000 2.592 177 L HA 0.137 4.477 4.340 -0.001 0.000 0.227 177 L C 0.321 177.414 176.870 0.372 0.000 1.127 177 L CA -0.145 54.867 54.840 0.286 0.000 0.884 177 L CB 0.643 42.908 42.059 0.344 0.000 1.065 177 L HN -0.170 nan 8.230 nan 0.000 0.457 178 V N 1.845 121.918 119.914 0.266 0.000 2.368 178 V HA 0.125 4.245 4.120 -0.001 0.000 0.266 178 V C 0.396 176.551 176.094 0.101 0.000 1.045 178 V CA -0.710 61.697 62.300 0.179 0.000 0.899 178 V CB 1.287 33.082 31.823 -0.046 0.000 1.006 178 V HN 0.022 nan 8.190 nan 0.000 0.470 179 L N 5.921 127.209 121.223 0.109 0.000 2.540 179 L HA 0.112 4.451 4.340 -0.001 0.000 0.276 179 L C 0.662 177.550 176.870 0.031 0.000 1.212 179 L CA 0.158 55.037 54.840 0.064 0.000 0.893 179 L CB -0.011 42.086 42.059 0.063 0.000 1.138 179 L HN 0.850 nan 8.230 nan 0.000 0.491 180 D N 1.016 121.427 120.400 0.019 0.000 2.384 180 D HA 0.031 4.671 4.640 -0.001 0.000 0.244 180 D C 0.487 176.787 176.300 0.000 0.000 1.251 180 D CA -0.358 53.642 54.000 0.001 0.000 0.961 180 D CB 0.502 41.302 40.800 0.000 0.000 1.116 180 D HN 0.438 nan 8.370 nan 0.000 0.484 181 D N -0.916 119.479 120.400 -0.010 0.000 2.219 181 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 181 D C 1.885 178.183 176.300 -0.003 0.000 0.970 181 D CA 1.344 55.339 54.000 -0.009 0.000 0.851 181 D CB -0.404 40.385 40.800 -0.017 0.000 0.943 181 D HN 0.414 nan 8.370 nan 0.000 0.488 182 S N 1.115 116.814 115.700 -0.002 0.000 2.363 182 S HA -0.217 4.252 4.470 -0.001 0.000 0.218 182 S C 1.761 176.365 174.600 0.006 0.000 1.035 182 S CA 1.231 59.431 58.200 0.001 0.000 1.043 182 S CB -0.163 63.038 63.200 0.002 0.000 0.986 182 S HN 0.113 nan 8.310 nan 0.000 0.423 183 K N 0.531 120.938 120.400 0.010 0.000 2.211 183 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 183 K C 2.572 179.183 176.600 0.018 0.000 1.047 183 K CA 1.187 57.484 56.287 0.016 0.000 0.935 183 K CB -0.236 32.277 32.500 0.022 0.000 0.728 183 K HN 0.360 nan 8.250 nan 0.000 0.452 184 R N 0.648 121.158 120.500 0.016 0.000 2.091 184 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 184 R C 2.147 178.456 176.300 0.013 0.000 1.136 184 R CA 1.123 57.233 56.100 0.018 0.000 0.959 184 R CB -0.207 30.101 30.300 0.013 0.000 0.856 184 R HN 0.037 nan 8.270 nan 0.000 0.437 185 L N 0.082 121.310 121.223 0.009 0.000 1.994 185 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 185 L C 2.380 179.255 176.870 0.008 0.000 1.071 185 L CA 2.112 56.957 54.840 0.007 0.000 0.745 185 L CB -0.895 41.166 42.059 0.004 0.000 0.892 185 L HN 0.219 nan 8.230 nan 0.000 0.431 186 A N -0.526 122.300 122.820 0.009 0.000 1.948 186 A HA -0.334 3.986 4.320 -0.001 0.000 0.220 186 A C 2.412 180.002 177.584 0.011 0.000 1.177 186 A CA 2.345 54.387 52.037 0.010 0.000 0.636 186 A CB -0.649 18.358 19.000 0.010 0.000 0.815 186 A HN 0.494 nan 8.150 nan 0.000 0.449 187 K N -1.338 119.071 120.400 0.014 0.000 2.057 187 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 187 K C 2.187 178.795 176.600 0.014 0.000 1.050 187 K CA 1.006 57.303 56.287 0.016 0.000 0.935 187 K CB -0.165 32.348 32.500 0.021 0.000 0.715 187 K HN 0.192 nan 8.250 nan 0.000 0.439 188 R N 1.422 121.930 120.500 0.013 0.000 2.083 188 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 188 R C 2.240 178.546 176.300 0.009 0.000 1.137 188 R CA 1.759 57.866 56.100 0.011 0.000 0.951 188 R CB -0.538 29.768 30.300 0.009 0.000 0.851 188 R HN 0.329 nan 8.270 nan 0.000 0.434 189 K N 0.334 120.739 120.400 0.008 0.000 2.057 189 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 189 K C 2.043 178.647 176.600 0.007 0.000 1.050 189 K CA 0.822 57.113 56.287 0.007 0.000 0.935 189 K CB -0.239 32.264 32.500 0.006 0.000 0.715 189 K HN -0.021 nan 8.250 nan 0.000 0.439 190 L N 1.310 122.538 121.223 0.008 0.000 2.127 190 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 190 L C 1.721 178.597 176.870 0.009 0.000 1.089 190 L CA 1.573 56.418 54.840 0.008 0.000 0.757 190 L CB -0.122 41.943 42.059 0.010 0.000 0.899 190 L HN 0.249 nan 8.230 nan 0.000 0.434 191 I N -0.997 119.579 120.570 0.010 0.000 2.716 191 I HA -0.106 4.063 4.170 -0.001 0.000 0.259 191 I C 2.051 178.173 176.117 0.008 0.000 1.172 191 I CA 0.258 61.563 61.300 0.010 0.000 1.478 191 I CB -0.214 37.793 38.000 0.011 0.000 1.104 191 I HN 0.263 nan 8.210 nan 0.000 0.439 192 E N 0.940 121.144 120.200 0.007 0.000 2.046 192 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 192 E C 1.855 178.459 176.600 0.006 0.000 0.982 192 E CA 0.991 57.395 56.400 0.006 0.000 0.800 192 E CB -0.285 29.418 29.700 0.006 0.000 0.756 192 E HN 0.509 nan 8.360 nan 0.000 0.449 193 E N 1.277 121.481 120.200 0.006 0.000 2.033 193 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 193 E C 1.710 178.313 176.600 0.005 0.000 1.011 193 E CA 1.793 58.196 56.400 0.005 0.000 0.815 193 E CB -0.210 29.493 29.700 0.005 0.000 0.755 193 E HN 0.309 nan 8.360 nan 0.000 0.451 194 N N 0.387 119.090 118.700 0.006 0.000 2.453 194 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 194 N C 1.395 176.908 175.510 0.006 0.000 1.041 194 N CA 0.498 53.552 53.050 0.006 0.000 0.900 194 N CB -0.035 38.456 38.487 0.006 0.000 0.961 194 N HN -0.020 nan 8.380 nan 0.000 0.443 195 R N 0.930 121.434 120.500 0.006 0.000 2.073 195 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 195 R C 1.869 178.172 176.300 0.005 0.000 1.134 195 R CA 1.225 57.328 56.100 0.006 0.000 0.952 195 R CB -0.528 29.775 30.300 0.006 0.000 0.850 195 R HN 0.540 nan 8.270 nan 0.000 0.433 196 E N 0.282 120.484 120.200 0.005 0.000 2.060 196 E HA -0.040 4.309 4.350 -0.001 0.000 0.189 196 E C 1.836 178.438 176.600 0.004 0.000 0.974 196 E CA 0.549 56.951 56.400 0.004 0.000 0.808 196 E CB 0.213 29.915 29.700 0.004 0.000 0.768 196 E HN 0.174 nan 8.360 nan 0.000 0.453 197 K N 0.272 120.674 120.400 0.004 0.000 2.152 197 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 197 K C 2.150 178.752 176.600 0.004 0.000 1.048 197 K CA 0.975 57.264 56.287 0.004 0.000 0.933 197 K CB 0.006 32.508 32.500 0.004 0.000 0.721 197 K HN -0.004 nan 8.250 nan 0.000 0.447 198 R N 0.361 120.863 120.500 0.004 0.000 2.161 198 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 198 R C 2.142 178.445 176.300 0.004 0.000 1.055 198 R CA 0.518 56.621 56.100 0.004 0.000 0.996 198 R CB 0.071 30.373 30.300 0.004 0.000 0.901 198 R HN 0.059 nan 8.270 nan 0.000 0.456 199 R N 2.044 122.546 120.500 0.004 0.000 2.310 199 R HA -0.017 4.322 4.340 -0.001 0.000 0.202 199 R C 1.153 177.455 176.300 0.003 0.000 0.933 199 R CA 0.806 56.909 56.100 0.003 0.000 1.054 199 R CB 0.075 30.378 30.300 0.004 0.000 0.985 199 R HN 0.251 nan 8.270 nan 0.000 0.489 200 R N -1.188 119.313 120.500 0.003 0.000 2.476 200 R HA 0.251 4.590 4.340 -0.001 0.000 0.276 200 R C 0.538 176.839 176.300 0.002 0.000 0.941 200 R CA -0.044 56.058 56.100 0.003 0.000 1.088 200 R CB 0.182 30.483 30.300 0.003 0.000 1.216 200 R HN 0.099 nan 8.270 nan 0.000 0.533 201 E N 1.519 121.721 120.200 0.003 0.000 2.216 201 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 201 E C 1.151 177.752 176.600 0.002 0.000 0.973 201 E CA 0.663 57.065 56.400 0.002 0.000 0.851 201 E CB 0.240 29.942 29.700 0.003 0.000 0.804 201 E HN 0.355 nan 8.360 nan 0.000 0.477 202 E N 1.552 121.753 120.200 0.003 0.000 2.511 202 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 202 E C 1.535 178.137 176.600 0.002 0.000 1.066 202 E CA 0.424 56.826 56.400 0.003 0.000 0.871 202 E CB -0.004 29.697 29.700 0.003 0.000 0.863 202 E HN 0.338 nan 8.360 nan 0.000 0.520 203 L N -0.244 120.981 121.223 0.002 0.000 2.249 203 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 203 L C 2.109 178.980 176.870 0.002 0.000 1.090 203 L CA 0.834 55.675 54.840 0.002 0.000 0.802 203 L CB -0.004 42.056 42.059 0.002 0.000 0.947 203 L HN 0.088 nan 8.230 nan 0.000 0.453 204 Q N -0.873 118.928 119.800 0.002 0.000 2.356 204 Q HA 0.077 4.417 4.340 -0.001 0.000 0.205 204 Q C 0.476 176.477 176.000 0.002 0.000 0.901 204 Q CA 0.160 55.964 55.803 0.002 0.000 0.938 204 Q CB 0.790 29.529 28.738 0.002 0.000 1.081 204 Q HN 0.230 nan 8.270 nan 0.000 0.517 205 K N 0.000 120.401 120.400 0.002 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 205 K CA 0.000 56.288 56.287 0.002 0.000 0.838 205 K CB 0.000 32.501 32.500 0.002 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543