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 1bdo_1_A DATA FIRST_RESID 77 DATA SEQUENCE EISGHIVRSP MVGTFYRTPS PDAKAFIEVG QKVNVGDTLC IVEAMKMMNQ DATA SEQUENCE IEADKSGTVK AILVESGQPV EFDEPLVVIE 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 77 E HA 0.000 nan 4.350 nan 0.000 0.291 77 E C 0.000 176.592 176.600 -0.014 0.000 1.382 77 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 77 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 78 I N 3.414 123.972 120.570 -0.019 0.000 2.577 78 I HA 0.059 4.226 4.170 -0.005 0.000 0.299 78 I C 0.240 176.345 176.117 -0.019 0.000 1.157 78 I CA 0.057 61.343 61.300 -0.023 0.000 1.418 78 I CB -0.375 37.604 38.000 -0.034 0.000 1.467 78 I HN 0.050 nan 8.210 nan 0.000 0.624 79 S N 4.818 120.512 115.700 -0.010 0.000 2.578 79 S HA 0.926 5.393 4.470 -0.005 0.000 0.283 79 S C 0.085 174.687 174.600 0.003 0.000 1.195 79 S CA 0.045 58.243 58.200 -0.003 0.000 1.050 79 S CB 2.176 65.376 63.200 0.001 0.000 1.012 79 S HN 1.004 nan 8.310 nan 0.000 0.511 80 G N 0.921 109.730 108.800 0.014 0.000 2.353 80 G HA2 0.135 4.092 3.960 -0.005 0.000 0.615 80 G HA3 0.135 4.092 3.960 -0.005 0.000 0.615 80 G C -1.206 173.727 174.900 0.055 0.000 1.280 80 G CA -0.706 44.416 45.100 0.037 0.000 1.000 80 G HN 1.343 nan 8.290 nan 0.000 0.516 81 H N -0.067 118.997 119.070 -0.010 0.000 2.668 81 H HA 0.690 5.244 4.556 -0.003 0.000 0.303 81 H C 0.454 175.772 175.328 -0.016 0.000 1.074 81 H CA -0.478 55.562 56.048 -0.012 0.000 1.406 81 H CB 0.352 30.108 29.762 -0.010 0.000 1.442 81 H HN 0.529 nan 8.280 nan 0.000 0.482 82 I N 6.296 126.547 120.570 -0.533 0.000 2.336 82 I HA 0.161 4.328 4.170 -0.005 0.000 0.292 82 I C -0.415 175.380 176.117 -0.538 0.000 0.991 82 I CA -1.037 60.019 61.300 -0.407 0.000 1.227 82 I CB 1.601 39.467 38.000 -0.222 0.000 1.366 82 I HN 0.352 nan 8.210 nan 0.000 0.466 83 V N 7.505 127.219 119.914 -0.333 0.000 2.406 83 V HA 0.368 4.485 4.120 -0.005 0.000 0.272 83 V C 0.360 176.368 176.094 -0.144 0.000 1.043 83 V CA -0.437 61.745 62.300 -0.197 0.000 0.915 83 V CB 0.881 32.667 31.823 -0.062 0.000 0.988 83 V HN 0.699 nan 8.190 nan 0.000 0.466 84 R N 2.484 122.898 120.500 -0.144 0.000 2.787 84 R HA 0.548 4.885 4.340 -0.005 0.000 0.271 84 R C -0.046 176.167 176.300 -0.145 0.000 0.993 84 R CA -0.587 55.418 56.100 -0.157 0.000 0.993 84 R CB 1.626 31.803 30.300 -0.205 0.000 1.155 84 R HN 0.645 nan 8.270 nan 0.000 0.486 85 S N 1.893 117.500 115.700 -0.156 0.000 2.531 85 S HA 0.145 4.612 4.470 -0.005 0.000 0.279 85 S C -1.568 172.895 174.600 -0.229 0.000 1.305 85 S CA -1.334 56.797 58.200 -0.115 0.000 1.058 85 S CB 0.651 63.816 63.200 -0.058 0.000 0.899 85 S HN 0.459 nan 8.310 nan 0.000 0.493 86 P HA 0.153 nan 4.420 nan 0.000 0.255 86 P C -0.102 177.298 177.300 0.168 0.000 1.248 86 P CA 0.246 63.314 63.100 -0.054 0.000 0.807 86 P CB -0.235 31.479 31.700 0.024 0.000 1.150 87 M N -3.394 116.293 119.600 0.144 0.000 2.773 87 M HA 0.451 4.928 4.480 -0.005 0.000 0.270 87 M C -1.739 174.664 176.300 0.172 0.000 1.238 87 M CA -1.256 54.182 55.300 0.229 0.000 0.832 87 M CB 1.974 34.664 32.600 0.150 0.000 1.672 87 M HN -0.474 nan 8.290 nan 0.000 0.480 88 V N 1.557 121.567 119.914 0.159 0.000 2.432 88 V HA 0.882 4.999 4.120 -0.005 0.000 0.275 88 V C 0.555 176.701 176.094 0.087 0.000 1.043 88 V CA 0.889 63.257 62.300 0.113 0.000 0.925 88 V CB 0.228 32.106 31.823 0.093 0.000 0.985 88 V HN 1.086 nan 8.190 nan 0.000 0.466 89 G N 3.783 112.628 108.800 0.076 0.000 2.392 89 G HA2 0.393 4.350 3.960 -0.005 0.000 0.260 89 G HA3 0.393 4.350 3.960 -0.005 0.000 0.260 89 G C -0.887 174.049 174.900 0.061 0.000 1.226 89 G CA -0.367 44.778 45.100 0.074 0.000 0.913 89 G HN 0.485 nan 8.290 nan 0.000 0.483 90 T N 0.922 115.513 114.554 0.061 0.000 2.779 90 T HA 0.536 4.882 4.350 -0.005 0.000 0.280 90 T C -0.998 173.656 174.700 -0.077 0.000 0.987 90 T CA -0.130 61.953 62.100 -0.028 0.000 0.966 90 T CB 1.435 70.268 68.868 -0.058 0.000 0.933 90 T HN 0.529 nan 8.240 nan 0.000 0.442 91 F N 3.969 123.755 119.950 -0.273 0.000 2.412 91 F HA 0.555 5.081 4.527 -0.002 0.000 0.348 91 F C -1.229 174.303 175.800 -0.446 0.000 1.102 91 F CA -0.472 57.398 58.000 -0.217 0.000 1.196 91 F CB 0.387 39.310 39.000 -0.128 0.000 1.144 91 F HN 0.481 nan 8.300 nan 0.000 0.541 92 Y N 5.314 125.242 120.300 -0.620 0.000 2.457 92 Y HA 0.432 4.982 4.550 0.000 0.000 0.343 92 Y C 0.676 176.189 175.900 -0.645 0.000 0.994 92 Y CA -1.114 56.724 58.100 -0.437 0.000 1.031 92 Y CB 1.703 40.057 38.460 -0.176 0.000 1.246 92 Y HN 0.454 nan 8.280 nan 0.000 0.449 93 R N 0.314 120.693 120.500 -0.201 0.000 2.246 93 R HA 0.091 4.428 4.340 -0.005 0.000 0.199 93 R C 0.193 176.462 176.300 -0.052 0.000 0.984 93 R CA 0.582 56.629 56.100 -0.088 0.000 1.015 93 R CB 0.129 30.448 30.300 0.032 0.000 0.930 93 R HN 0.784 nan 8.270 nan 0.000 0.475 94 T N -2.175 112.300 114.554 -0.131 0.000 2.930 94 T HA 0.383 4.730 4.350 -0.005 0.000 0.290 94 T C -2.169 172.283 174.700 -0.413 0.000 1.052 94 T CA -1.792 60.057 62.100 -0.418 0.000 1.017 94 T CB 2.874 71.594 68.868 -0.247 0.000 1.137 94 T HN -0.188 nan 8.240 nan 0.000 0.511 95 P HA 0.144 nan 4.420 nan 0.000 0.245 95 P C 0.189 177.394 177.300 -0.157 0.000 1.206 95 P CA 0.088 63.050 63.100 -0.231 0.000 0.781 95 P CB 0.088 31.652 31.700 -0.228 0.000 0.994 96 S N -2.699 112.885 115.700 -0.194 0.000 2.587 96 S HA 0.419 4.886 4.470 -0.005 0.000 0.269 96 S C -2.760 171.749 174.600 -0.151 0.000 1.154 96 S CA -1.137 56.967 58.200 -0.160 0.000 0.824 96 S CB 1.346 64.477 63.200 -0.116 0.000 1.118 96 S HN -0.343 nan 8.310 nan 0.000 0.462 97 P HA -0.001 nan 4.420 nan 0.000 0.221 97 P C 0.183 177.444 177.300 -0.065 0.000 1.145 97 P CA 1.187 64.234 63.100 -0.089 0.000 0.795 97 P CB -0.042 31.614 31.700 -0.073 0.000 0.775 98 D N -1.860 118.497 120.400 -0.072 0.000 2.398 98 D HA 0.177 4.814 4.640 -0.005 0.000 0.210 98 D C 0.864 177.121 176.300 -0.072 0.000 1.094 98 D CA 0.057 54.022 54.000 -0.059 0.000 0.839 98 D CB 0.374 41.145 40.800 -0.049 0.000 0.963 98 D HN 0.103 nan 8.370 nan 0.000 0.506 99 A N 1.046 123.805 122.820 -0.103 0.000 2.257 99 A HA 0.354 4.671 4.320 -0.005 0.000 0.289 99 A C 0.667 178.170 177.584 -0.135 0.000 1.095 99 A CA -0.391 51.571 52.037 -0.127 0.000 0.836 99 A CB 1.164 20.058 19.000 -0.177 0.000 1.111 99 A HN -0.231 nan 8.150 nan 0.000 0.497 100 K N 0.112 120.430 120.400 -0.136 0.000 2.138 100 K HA 0.501 4.818 4.320 -0.005 0.000 0.251 100 K C 0.433 176.918 176.600 -0.192 0.000 1.015 100 K CA 0.062 56.278 56.287 -0.118 0.000 0.917 100 K CB 0.865 33.317 32.500 -0.081 0.000 1.021 100 K HN 0.781 nan 8.250 nan 0.000 0.485 101 A N 1.283 124.026 122.820 -0.130 0.000 2.407 101 A HA 0.208 4.525 4.320 -0.005 0.000 0.248 101 A C 0.833 178.351 177.584 -0.110 0.000 1.082 101 A CA -0.119 51.836 52.037 -0.136 0.000 0.785 101 A CB -0.159 18.834 19.000 -0.012 0.000 1.020 101 A HN 0.582 nan 8.150 nan 0.000 0.489 102 F N 0.903 120.851 119.950 -0.005 0.000 2.134 102 F HA -0.005 4.518 4.527 -0.007 0.000 0.299 102 F C 1.100 176.907 175.800 0.011 0.000 1.097 102 F CA 2.016 60.015 58.000 -0.002 0.000 1.264 102 F CB -0.483 38.513 39.000 -0.007 0.000 1.001 102 F HN 0.596 nan 8.300 nan 0.000 0.479 103 I N -4.002 116.701 120.570 0.222 0.000 3.074 103 I HA 0.611 4.778 4.170 -0.005 0.000 0.310 103 I C -0.958 175.221 176.117 0.103 0.000 1.153 103 I CA -1.007 60.377 61.300 0.139 0.000 0.993 103 I CB 2.519 40.597 38.000 0.131 0.000 1.237 103 I HN -0.344 nan 8.210 nan 0.000 0.443 104 E N 1.901 122.147 120.200 0.077 0.000 2.408 104 E HA 0.413 4.760 4.350 -0.005 0.000 0.275 104 E C -1.193 175.440 176.600 0.054 0.000 0.935 104 E CA -0.891 55.546 56.400 0.062 0.000 0.775 104 E CB 2.940 32.667 29.700 0.044 0.000 1.277 104 E HN 0.490 nan 8.360 nan 0.000 0.455 105 V N 1.032 120.974 119.914 0.046 0.000 2.673 105 V HA 0.254 4.371 4.120 -0.005 0.000 0.303 105 V C 1.446 177.558 176.094 0.030 0.000 1.046 105 V CA 1.934 64.256 62.300 0.037 0.000 1.126 105 V CB 0.418 32.258 31.823 0.029 0.000 0.934 105 V HN 1.043 nan 8.190 nan 0.000 0.487 106 G N 3.204 112.021 108.800 0.028 0.000 2.194 106 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.236 106 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.236 106 G C 0.278 175.193 174.900 0.026 0.000 0.987 106 G CA 0.346 45.460 45.100 0.024 0.000 0.635 106 G HN 0.778 nan 8.290 nan 0.000 0.520 107 Q N 0.684 120.504 119.800 0.032 0.000 2.293 107 Q HA 0.558 4.895 4.340 -0.005 0.000 0.251 107 Q C -0.233 175.786 176.000 0.032 0.000 0.930 107 Q CA -0.285 55.538 55.803 0.033 0.000 0.893 107 Q CB 0.391 29.155 28.738 0.043 0.000 1.215 107 Q HN 0.227 nan 8.270 nan 0.000 0.425 108 K N 2.005 122.421 120.400 0.027 0.000 2.172 108 K HA 0.370 4.687 4.320 -0.005 0.000 0.276 108 K C -0.839 175.777 176.600 0.026 0.000 1.013 108 K CA -0.466 55.835 56.287 0.023 0.000 0.913 108 K CB 1.589 34.100 32.500 0.018 0.000 1.055 108 K HN 0.455 nan 8.250 nan 0.000 0.461 109 V N -0.791 119.137 119.914 0.024 0.000 2.914 109 V HA 0.632 4.749 4.120 -0.005 0.000 0.314 109 V C -0.703 175.398 176.094 0.012 0.000 1.084 109 V CA -0.972 61.342 62.300 0.022 0.000 0.963 109 V CB 2.164 34.003 31.823 0.028 0.000 1.025 109 V HN 0.610 nan 8.190 nan 0.000 0.432 110 N N 0.558 119.262 118.700 0.007 0.000 2.362 110 N HA 0.575 5.312 4.740 -0.005 0.000 0.299 110 N C -0.603 174.903 175.510 -0.007 0.000 1.170 110 N CA -0.506 52.543 53.050 -0.001 0.000 0.825 110 N CB 2.167 40.653 38.487 -0.001 0.000 1.299 110 N HN 0.682 nan 8.380 nan 0.000 0.502 111 V N 0.948 120.854 119.914 -0.014 0.000 2.644 111 V HA 0.143 4.260 4.120 -0.005 0.000 0.305 111 V C 1.581 177.665 176.094 -0.017 0.000 1.053 111 V CA 1.612 63.901 62.300 -0.018 0.000 1.186 111 V CB 0.059 31.868 31.823 -0.023 0.000 0.895 111 V HN 1.068 nan 8.190 nan 0.000 0.490 112 G N 3.595 112.382 108.800 -0.020 0.000 2.241 112 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.244 112 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.244 112 G C -0.045 174.832 174.900 -0.038 0.000 0.998 112 G CA 0.059 45.144 45.100 -0.026 0.000 0.621 112 G HN 0.691 nan 8.290 nan 0.000 0.519 113 D N 1.823 122.204 120.400 -0.033 0.000 2.424 113 D HA 0.460 5.097 4.640 -0.005 0.000 0.244 113 D C 0.767 177.008 176.300 -0.099 0.000 1.134 113 D CA 0.640 54.614 54.000 -0.043 0.000 0.881 113 D CB 0.899 41.690 40.800 -0.014 0.000 1.191 113 D HN 0.126 nan 8.370 nan 0.000 0.445 114 T N 2.814 117.258 114.554 -0.183 0.000 2.851 114 T HA 0.164 4.511 4.350 -0.005 0.000 0.298 114 T C 1.572 176.027 174.700 -0.408 0.000 0.977 114 T CA -0.239 61.617 62.100 -0.406 0.000 1.126 114 T CB 0.586 69.010 68.868 -0.741 0.000 0.916 114 T HN 0.205 nan 8.240 nan 0.000 0.529 115 L N 2.016 123.052 121.223 -0.312 0.000 2.388 115 L HA 0.306 4.643 4.340 -0.005 0.000 0.209 115 L C 0.997 177.837 176.870 -0.051 0.000 1.061 115 L CA -0.049 54.730 54.840 -0.102 0.000 0.834 115 L CB 0.168 42.225 42.059 -0.002 0.000 1.029 115 L HN 0.820 nan 8.230 nan 0.000 0.473 116 C N -2.355 116.823 119.300 -0.204 0.000 3.233 116 C HA 0.563 5.020 4.460 -0.005 0.000 0.358 116 C C -1.035 173.875 174.990 -0.132 0.000 1.461 116 C CA -1.425 57.545 59.018 -0.081 0.000 1.180 116 C CB 1.139 28.787 27.740 -0.152 0.000 1.604 116 C HN 0.052 nan 8.230 nan 0.000 0.437 117 I N 0.948 121.479 120.570 -0.065 0.000 2.582 117 I HA 0.650 4.817 4.170 -0.005 0.000 0.292 117 I C -0.906 175.230 176.117 0.033 0.000 1.066 117 I CA -0.708 60.603 61.300 0.019 0.000 1.053 117 I CB 2.159 40.236 38.000 0.129 0.000 1.241 117 I HN 0.603 nan 8.210 nan 0.000 0.421 118 V N 5.084 125.045 119.914 0.079 0.000 2.448 118 V HA 0.436 4.553 4.120 -0.005 0.000 0.295 118 V C -0.271 175.901 176.094 0.130 0.000 1.025 118 V CA -0.539 61.832 62.300 0.117 0.000 0.859 118 V CB 1.865 33.756 31.823 0.113 0.000 0.988 118 V HN 0.649 nan 8.190 nan 0.000 0.431 119 E N 3.531 123.834 120.200 0.171 0.000 2.238 119 E HA 0.795 5.142 4.350 -0.005 0.000 0.267 119 E C -1.249 175.427 176.600 0.126 0.000 0.887 119 E CA -0.770 55.726 56.400 0.160 0.000 0.769 119 E CB 2.269 32.116 29.700 0.244 0.000 1.187 119 E HN 0.772 nan 8.360 nan 0.000 0.416 120 A N 5.224 128.100 122.820 0.093 0.000 2.446 120 A HA 0.446 4.763 4.320 -0.005 0.000 0.282 120 A C -0.055 177.565 177.584 0.059 0.000 1.102 120 A CA -0.493 51.589 52.037 0.075 0.000 0.737 120 A CB 0.663 19.703 19.000 0.066 0.000 1.212 120 A HN 0.702 nan 8.150 nan 0.000 0.434 121 M N 2.375 122.008 119.600 0.056 0.000 2.249 121 M HA -0.196 4.281 4.480 -0.005 0.000 0.198 121 M C 0.648 176.969 176.300 0.036 0.000 0.394 121 M CA 1.257 56.582 55.300 0.042 0.000 0.427 121 M CB -1.850 30.770 32.600 0.033 0.000 1.307 121 M HN 1.038 nan 8.290 nan 0.000 0.924 122 K N -4.092 116.332 120.400 0.040 0.000 3.553 122 K HA -0.156 4.161 4.320 -0.005 0.000 0.303 122 K C 0.128 176.744 176.600 0.027 0.000 1.327 122 K CA 1.431 57.733 56.287 0.026 0.000 0.983 122 K CB -1.554 30.954 32.500 0.015 0.000 1.275 122 K HN 0.596 nan 8.250 nan 0.000 0.453 123 M N 1.761 121.383 119.600 0.036 0.000 2.193 123 M HA 0.240 4.717 4.480 -0.005 0.000 0.342 123 M C 0.289 176.616 176.300 0.045 0.000 1.413 123 M CA 0.620 55.941 55.300 0.035 0.000 1.191 123 M CB 0.316 32.938 32.600 0.037 0.000 1.633 123 M HN -0.029 nan 8.290 nan 0.000 0.458 124 M N 3.222 122.843 119.600 0.036 0.000 2.055 124 M HA 0.274 4.751 4.480 -0.005 0.000 0.347 124 M C -0.315 176.006 176.300 0.035 0.000 1.123 124 M CA -0.449 54.876 55.300 0.042 0.000 1.035 124 M CB 0.703 33.319 32.600 0.026 0.000 1.484 124 M HN 0.462 nan 8.290 nan 0.000 0.428 125 N N 3.703 122.428 118.700 0.042 0.000 2.426 125 N HA 0.179 4.916 4.740 -0.005 0.000 0.257 125 N C -1.057 174.455 175.510 0.004 0.000 1.002 125 N CA -0.077 52.989 53.050 0.026 0.000 0.942 125 N CB 1.022 39.532 38.487 0.039 0.000 1.112 125 N HN 0.616 nan 8.380 nan 0.000 0.499 126 Q N 3.251 123.035 119.800 -0.027 0.000 2.314 126 Q HA 0.286 4.623 4.340 -0.005 0.000 0.257 126 Q C -0.116 175.826 176.000 -0.097 0.000 0.975 126 Q CA -0.394 55.354 55.803 -0.092 0.000 0.933 126 Q CB 1.291 29.957 28.738 -0.119 0.000 1.195 126 Q HN 0.477 nan 8.270 nan 0.000 0.426 127 I N 3.291 123.795 120.570 -0.110 0.000 2.352 127 I HA 0.149 4.316 4.170 -0.005 0.000 0.290 127 I C 0.510 176.562 176.117 -0.107 0.000 1.036 127 I CA 0.006 61.263 61.300 -0.072 0.000 1.336 127 I CB 0.500 38.486 38.000 -0.022 0.000 1.407 127 I HN 0.577 nan 8.210 nan 0.000 0.497 128 E N 3.667 123.824 120.200 -0.071 0.000 2.222 128 E HA 0.683 5.030 4.350 -0.005 0.000 0.267 128 E C -0.387 176.200 176.600 -0.022 0.000 0.963 128 E CA -1.007 55.352 56.400 -0.068 0.000 0.837 128 E CB 1.750 31.415 29.700 -0.058 0.000 1.183 128 E HN 0.682 nan 8.360 nan 0.000 0.403 129 A N 1.909 124.720 122.820 -0.015 0.000 2.450 129 A HA 0.056 4.373 4.320 -0.005 0.000 0.255 129 A C 0.344 177.935 177.584 0.011 0.000 1.096 129 A CA -0.317 51.731 52.037 0.019 0.000 0.778 129 A CB 0.091 19.100 19.000 0.015 0.000 1.031 129 A HN 0.732 nan 8.150 nan 0.000 0.494 130 D N 1.205 121.622 120.400 0.028 0.000 2.349 130 D HA 0.085 4.722 4.640 -0.005 0.000 0.214 130 D C 0.185 176.435 176.300 -0.084 0.000 1.063 130 D CA 0.279 54.271 54.000 -0.014 0.000 0.847 130 D CB 0.032 40.844 40.800 0.020 0.000 0.933 130 D HN 0.680 nan 8.370 nan 0.000 0.513 131 K N -1.099 119.244 120.400 -0.095 0.000 2.568 131 K HA 0.472 4.789 4.320 -0.005 0.000 0.273 131 K C -1.223 175.341 176.600 -0.060 0.000 0.951 131 K CA -0.723 55.492 56.287 -0.120 0.000 0.854 131 K CB 1.424 33.777 32.500 -0.244 0.000 1.424 131 K HN -0.229 nan 8.250 nan 0.000 0.427 132 S N 0.125 115.798 115.700 -0.045 0.000 2.584 132 S HA 0.783 5.250 4.470 -0.005 0.000 0.273 132 S C 0.079 174.671 174.600 -0.012 0.000 1.311 132 S CA 0.431 58.619 58.200 -0.020 0.000 1.034 132 S CB 1.196 64.386 63.200 -0.017 0.000 0.939 132 S HN 0.923 nan 8.310 nan 0.000 0.513 133 G N 1.074 109.877 108.800 0.005 0.000 2.336 133 G HA2 0.407 4.364 3.960 -0.005 0.000 0.286 133 G HA3 0.407 4.364 3.960 -0.005 0.000 0.286 133 G C -1.492 173.421 174.900 0.021 0.000 1.269 133 G CA -0.684 44.424 45.100 0.013 0.000 0.873 133 G HN 0.606 nan 8.290 nan 0.000 0.494 134 T N 0.529 115.098 114.554 0.025 0.000 2.823 134 T HA 0.529 4.876 4.350 -0.005 0.000 0.279 134 T C 0.129 174.850 174.700 0.034 0.000 0.998 134 T CA -0.294 61.822 62.100 0.027 0.000 0.994 134 T CB 1.746 70.627 68.868 0.021 0.000 0.960 134 T HN 0.635 nan 8.240 nan 0.000 0.448 135 V N 4.617 124.553 119.914 0.037 0.000 2.425 135 V HA 0.093 4.210 4.120 -0.005 0.000 0.276 135 V C 1.599 177.712 176.094 0.031 0.000 1.017 135 V CA 0.278 62.602 62.300 0.040 0.000 1.062 135 V CB 0.400 32.253 31.823 0.049 0.000 0.997 135 V HN 0.852 nan 8.190 nan 0.000 0.476 136 K N 3.807 124.223 120.400 0.026 0.000 2.166 136 K HA 0.365 4.682 4.320 -0.005 0.000 0.201 136 K C 0.589 177.196 176.600 0.012 0.000 1.052 136 K CA 1.071 57.368 56.287 0.018 0.000 0.969 136 K CB 0.341 32.850 32.500 0.014 0.000 0.761 136 K HN 0.803 nan 8.250 nan 0.000 0.459 137 A N 0.513 123.339 122.820 0.011 0.000 2.605 137 A HA 0.529 4.846 4.320 -0.005 0.000 0.294 137 A C -1.582 176.004 177.584 0.003 0.000 1.062 137 A CA -0.802 51.237 52.037 0.003 0.000 0.682 137 A CB 0.996 19.989 19.000 -0.012 0.000 1.278 137 A HN 0.156 nan 8.150 nan 0.000 0.410 138 I N 2.139 122.712 120.570 0.004 0.000 2.389 138 I HA 0.278 4.445 4.170 -0.005 0.000 0.288 138 I C 0.333 176.414 176.117 -0.061 0.000 0.999 138 I CA -0.356 60.945 61.300 0.002 0.000 1.129 138 I CB 1.751 39.793 38.000 0.070 0.000 1.288 138 I HN 0.658 nan 8.210 nan 0.000 0.444 139 L N 6.323 127.466 121.223 -0.133 0.000 2.567 139 L HA 0.278 4.615 4.340 -0.005 0.000 0.225 139 L C -0.029 176.695 176.870 -0.242 0.000 1.119 139 L CA 0.260 55.001 54.840 -0.164 0.000 0.871 139 L CB -0.080 41.886 42.059 -0.155 0.000 1.036 139 L HN 0.316 nan 8.230 nan 0.000 0.459 140 V N -0.955 118.722 119.914 -0.395 0.000 2.876 140 V HA 0.306 4.423 4.120 -0.005 0.000 0.312 140 V C -0.353 175.565 176.094 -0.293 0.000 1.085 140 V CA -0.951 61.059 62.300 -0.483 0.000 0.945 140 V CB 2.704 33.956 31.823 -0.952 0.000 1.017 140 V HN 0.037 nan 8.190 nan 0.000 0.428 141 E N 0.823 120.964 120.200 -0.098 0.000 2.248 141 E HA 0.450 4.797 4.350 -0.005 0.000 0.272 141 E C -0.480 176.247 176.600 0.212 0.000 1.008 141 E CA -0.511 55.933 56.400 0.073 0.000 0.856 141 E CB 1.537 31.256 29.700 0.031 0.000 1.120 141 E HN 0.651 nan 8.360 nan 0.000 0.397 142 S N 0.468 116.311 115.700 0.239 0.000 2.558 142 S HA 0.221 4.688 4.470 -0.005 0.000 0.288 142 S C 1.098 175.703 174.600 0.007 0.000 1.318 142 S CA 0.807 59.096 58.200 0.148 0.000 1.056 142 S CB 0.573 63.848 63.200 0.125 0.000 0.853 142 S HN 0.870 nan 8.310 nan 0.000 0.505 143 G N 1.862 110.511 108.800 -0.252 0.000 2.176 143 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.253 143 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.253 143 G C -0.125 174.693 174.900 -0.136 0.000 0.979 143 G CA -0.225 44.731 45.100 -0.241 0.000 0.641 143 G HN 0.579 nan 8.290 nan 0.000 0.530 144 Q N 1.048 120.805 119.800 -0.072 0.000 2.235 144 Q HA 0.448 4.785 4.340 -0.005 0.000 0.250 144 Q C -2.226 173.752 176.000 -0.037 0.000 0.909 144 Q CA -1.998 53.780 55.803 -0.041 0.000 0.910 144 Q CB 1.701 30.415 28.738 -0.039 0.000 1.223 144 Q HN 0.346 nan 8.270 nan 0.000 0.432 145 P HA 0.109 nan 4.420 nan 0.000 0.275 145 P C -0.569 176.724 177.300 -0.012 0.000 1.227 145 P CA -0.181 62.913 63.100 -0.009 0.000 0.781 145 P CB 0.872 32.571 31.700 -0.002 0.000 0.906 146 V N -0.144 119.776 119.914 0.010 0.000 2.914 146 V HA 0.591 4.708 4.120 -0.005 0.000 0.314 146 V C -0.176 175.931 176.094 0.023 0.000 1.084 146 V CA -1.040 61.258 62.300 -0.004 0.000 0.963 146 V CB 2.094 33.915 31.823 -0.002 0.000 1.025 146 V HN 0.425 nan 8.190 nan 0.000 0.432 147 E N 1.462 121.671 120.200 0.015 0.000 2.239 147 E HA 0.477 4.824 4.350 -0.005 0.000 0.261 147 E C -1.154 175.491 176.600 0.075 0.000 1.016 147 E CA -0.793 55.642 56.400 0.058 0.000 0.882 147 E CB 2.058 31.787 29.700 0.048 0.000 1.190 147 E HN 0.699 nan 8.360 nan 0.000 0.415 148 F N 1.863 121.813 119.950 -0.000 0.000 2.572 148 F HA -0.028 4.494 4.527 -0.009 0.000 0.370 148 F C 0.670 176.467 175.800 -0.006 0.000 1.103 148 F CA 0.581 58.582 58.000 0.002 0.000 1.286 148 F CB 0.257 39.258 39.000 0.003 0.000 1.105 148 F HN 0.480 nan 8.300 nan 0.000 0.583 149 D N 1.988 121.932 120.400 -0.760 0.000 3.028 149 D HA -0.275 4.362 4.640 -0.005 0.000 0.207 149 D C 0.059 176.225 176.300 -0.224 0.000 1.100 149 D CA 1.281 54.984 54.000 -0.495 0.000 0.995 149 D CB -1.342 39.279 40.800 -0.298 0.000 1.108 149 D HN 0.824 nan 8.370 nan 0.000 0.421 150 E N 0.771 120.871 120.200 -0.168 0.000 2.344 150 E HA 0.283 4.630 4.350 -0.005 0.000 0.270 150 E C -2.495 174.022 176.600 -0.138 0.000 1.021 150 E CA -1.535 54.794 56.400 -0.119 0.000 0.887 150 E CB 0.884 30.529 29.700 -0.091 0.000 0.997 150 E HN -0.071 nan 8.360 nan 0.000 0.429 151 P HA -0.032 nan 4.420 nan 0.000 0.267 151 P C -0.358 176.846 177.300 -0.160 0.000 1.205 151 P CA 0.448 63.465 63.100 -0.137 0.000 0.765 151 P CB 0.649 32.278 31.700 -0.119 0.000 0.828 152 L N 2.309 123.444 121.223 -0.146 0.000 2.588 152 L HA 0.259 4.596 4.340 -0.005 0.000 0.194 152 L C 0.302 177.106 176.870 -0.110 0.000 1.070 152 L CA 0.283 55.020 54.840 -0.172 0.000 0.852 152 L CB 0.158 42.188 42.059 -0.047 0.000 1.199 152 L HN 0.090 nan 8.230 nan 0.000 0.486 153 V N 0.325 120.206 119.914 -0.055 0.000 2.841 153 V HA 0.434 4.551 4.120 -0.005 0.000 0.310 153 V C -0.687 175.379 176.094 -0.047 0.000 1.090 153 V CA -0.726 61.564 62.300 -0.017 0.000 0.930 153 V CB 2.810 34.660 31.823 0.045 0.000 1.014 153 V HN -0.183 nan 8.190 nan 0.000 0.425 154 V N 4.963 124.861 119.914 -0.027 0.000 2.417 154 V HA 0.569 4.686 4.120 -0.005 0.000 0.291 154 V C -0.380 175.725 176.094 0.018 0.000 1.024 154 V CA -0.384 61.900 62.300 -0.027 0.000 0.861 154 V CB 1.667 33.474 31.823 -0.027 0.000 0.985 154 V HN 0.672 nan 8.190 nan 0.000 0.436 155 I N 4.056 124.657 120.570 0.052 0.000 2.406 155 I HA 0.563 4.730 4.170 -0.005 0.000 0.290 155 I C 0.013 176.179 176.117 0.082 0.000 0.999 155 I CA -0.196 61.155 61.300 0.084 0.000 1.124 155 I CB 1.481 39.566 38.000 0.141 0.000 1.289 155 I HN 0.814 nan 8.210 nan 0.000 0.441 156 E N 0.000 120.231 120.200 0.051 0.000 2.725 156 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 156 E CA 0.000 56.423 56.400 0.038 0.000 0.976 156 E CB 0.000 29.725 29.700 0.042 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440