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 3cag_1_A DATA FIRST_RESID 94 DATA SEQUENCE TDRMARLLGE LLVSTDDSGN LAVLRTPPGA AHYLASAIDR AALPQVVGTI DATA SEQUENCE AGDDTILVVA REPTTGAQLA GMFENLR 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 94 T HA 0.000 nan 4.350 nan 0.000 0.000 94 T C 0.000 174.703 174.700 0.004 0.000 0.000 94 T CA 0.000 62.102 62.100 0.004 0.000 0.000 94 T CB 0.000 68.871 68.868 0.004 0.000 0.000 95 D N 2.598 122.999 120.400 0.002 0.000 2.277 95 D HA -0.060 4.583 4.640 0.005 0.000 0.208 95 D C 1.658 177.958 176.300 -0.001 0.000 0.962 95 D CA 0.489 54.490 54.000 0.002 0.000 0.865 95 D CB 0.171 40.972 40.800 0.002 0.000 0.939 95 D HN 0.520 nan 8.370 nan 0.000 0.510 96 R N 0.019 120.516 120.500 -0.006 0.000 2.081 96 R HA -0.097 4.247 4.340 0.005 0.000 0.235 96 R C 2.606 178.886 176.300 -0.034 0.000 1.131 96 R CA 1.273 57.362 56.100 -0.018 0.000 0.960 96 R CB -0.337 29.950 30.300 -0.021 0.000 0.856 96 R HN 0.197 nan 8.270 nan 0.000 0.436 97 M N 0.070 119.658 119.600 -0.021 0.000 2.117 97 M HA -0.120 4.363 4.480 0.005 0.000 0.262 97 M C 2.129 178.432 176.300 0.004 0.000 1.065 97 M CA 2.077 57.368 55.300 -0.015 0.000 1.114 97 M CB -0.176 32.441 32.600 0.028 0.000 1.361 97 M HN 0.298 nan 8.290 nan 0.000 0.408 98 A N 0.952 123.783 122.820 0.017 0.000 1.908 98 A HA -0.210 4.113 4.320 0.005 0.000 0.218 98 A C 2.076 179.666 177.584 0.011 0.000 1.181 98 A CA 1.968 54.020 52.037 0.024 0.000 0.627 98 A CB -0.719 18.293 19.000 0.019 0.000 0.818 98 A HN 0.642 nan 8.150 nan 0.000 0.445 99 R N -0.596 119.904 120.500 -0.001 0.000 2.092 99 R HA 0.021 4.364 4.340 0.005 0.000 0.231 99 R C 1.967 178.260 176.300 -0.011 0.000 1.119 99 R CA 1.361 57.460 56.100 -0.002 0.000 0.970 99 R CB -0.450 29.850 30.300 -0.000 0.000 0.864 99 R HN 0.498 nan 8.270 nan 0.000 0.440 100 L N 0.538 121.737 121.223 -0.040 0.000 2.217 100 L HA -0.099 4.244 4.340 0.005 0.000 0.211 100 L C 2.232 179.074 176.870 -0.047 0.000 1.107 100 L CA 0.766 55.566 54.840 -0.066 0.000 0.783 100 L CB -0.337 41.614 42.059 -0.180 0.000 0.919 100 L HN 0.186 nan 8.230 nan 0.000 0.442 101 L N -0.279 120.926 121.223 -0.030 0.000 2.017 101 L HA -0.122 4.221 4.340 0.005 0.000 0.208 101 L C 2.728 179.598 176.870 0.000 0.000 1.073 101 L CA 1.452 56.285 54.840 -0.013 0.000 0.745 101 L CB -1.174 40.907 42.059 0.037 0.000 0.894 101 L HN 0.286 nan 8.230 nan 0.000 0.432 102 G N -0.560 108.245 108.800 0.008 0.000 2.469 102 G HA2 -0.331 3.633 3.960 0.005 0.000 0.219 102 G HA3 -0.331 3.633 3.960 0.005 0.000 0.219 102 G C 1.506 176.412 174.900 0.009 0.000 1.150 102 G CA 1.039 46.145 45.100 0.011 0.000 0.763 102 G HN 0.463 nan 8.290 nan 0.000 0.561 103 E N -0.444 119.761 120.200 0.009 0.000 2.107 103 E HA 0.064 4.417 4.350 0.005 0.000 0.191 103 E C 2.148 178.757 176.600 0.015 0.000 0.982 103 E CA 0.540 56.951 56.400 0.017 0.000 0.809 103 E CB -0.049 29.670 29.700 0.032 0.000 0.756 103 E HN 0.478 nan 8.360 nan 0.000 0.459 104 L N 0.323 121.548 121.223 0.003 0.000 2.878 104 L HA 0.227 4.570 4.340 0.005 0.000 0.253 104 L C 0.126 176.982 176.870 -0.023 0.000 1.135 104 L CA -0.479 54.361 54.840 -0.001 0.000 0.943 104 L CB 0.778 42.840 42.059 0.006 0.000 1.307 104 L HN 0.081 nan 8.230 nan 0.000 0.545 105 L N 0.569 121.774 121.223 -0.030 0.000 2.385 105 L HA 0.129 4.472 4.340 0.005 0.000 0.281 105 L C 0.860 177.717 176.870 -0.022 0.000 1.106 105 L CA 0.554 55.370 54.840 -0.041 0.000 0.856 105 L CB 1.171 43.207 42.059 -0.039 0.000 1.186 105 L HN -0.171 nan 8.230 nan 0.000 0.453 106 V N 2.901 122.799 119.914 -0.027 0.000 2.331 106 V HA 0.127 4.251 4.120 0.005 0.000 0.242 106 V C 0.894 176.980 176.094 -0.012 0.000 1.034 106 V CA 1.341 63.631 62.300 -0.016 0.000 1.027 106 V CB -0.112 31.701 31.823 -0.018 0.000 0.667 106 V HN 0.930 nan 8.190 nan 0.000 0.457 107 S N -1.103 114.585 115.700 -0.019 0.000 2.615 107 S HA 0.635 5.108 4.470 0.005 0.000 0.269 107 S C -0.613 173.979 174.600 -0.013 0.000 1.161 107 S CA -0.102 58.092 58.200 -0.009 0.000 0.817 107 S CB 2.193 65.389 63.200 -0.007 0.000 1.131 107 S HN 0.453 nan 8.310 nan 0.000 0.467 108 T N -1.359 113.198 114.554 0.005 0.000 2.916 108 T HA 0.858 5.211 4.350 0.005 0.000 0.292 108 T C -1.385 173.326 174.700 0.020 0.000 1.055 108 T CA -0.399 61.711 62.100 0.016 0.000 1.009 108 T CB 1.978 70.883 68.868 0.060 0.000 1.118 108 T HN 0.749 nan 8.240 nan 0.000 0.497 109 D N -0.524 119.890 120.400 0.023 0.000 2.779 109 D HA 0.512 5.155 4.640 0.005 0.000 0.331 109 D C -1.969 174.347 176.300 0.028 0.000 1.331 109 D CA -0.184 53.828 54.000 0.020 0.000 0.866 109 D CB 2.531 43.336 40.800 0.008 0.000 1.409 109 D HN 1.006 nan 8.370 nan 0.000 0.486 110 D N -1.633 118.781 120.400 0.023 0.000 2.623 110 D HA 0.566 5.209 4.640 0.005 0.000 0.241 110 D C -1.658 174.652 176.300 0.017 0.000 1.241 110 D CA -0.597 53.418 54.000 0.026 0.000 0.788 110 D CB 1.647 42.466 40.800 0.032 0.000 1.413 110 D HN 0.181 nan 8.370 nan 0.000 0.429 111 S N 0.491 116.201 115.700 0.017 0.000 2.626 111 S HA 0.602 5.075 4.470 0.005 0.000 0.275 111 S C 0.557 175.165 174.600 0.013 0.000 1.175 111 S CA 0.321 58.529 58.200 0.012 0.000 0.982 111 S CB 0.465 63.671 63.200 0.009 0.000 1.093 111 S HN 1.616 nan 8.310 nan 0.000 0.472 112 G N 5.112 113.919 108.800 0.011 0.000 2.622 112 G HA2 -0.355 3.608 3.960 0.005 0.000 0.307 112 G HA3 -0.355 3.608 3.960 0.005 0.000 0.307 112 G C 0.384 175.292 174.900 0.013 0.000 1.226 112 G CA 0.688 45.794 45.100 0.010 0.000 0.997 112 G HN 1.406 nan 8.290 nan 0.000 0.551 113 N N 1.251 119.959 118.700 0.014 0.000 2.313 113 N HA 0.267 5.010 4.740 0.005 0.000 0.207 113 N C 0.295 175.820 175.510 0.025 0.000 1.141 113 N CA 0.308 53.368 53.050 0.017 0.000 0.830 113 N CB -0.058 38.437 38.487 0.014 0.000 1.008 113 N HN 0.628 nan 8.380 nan 0.000 0.481 114 L N 0.365 121.604 121.223 0.026 0.000 2.362 114 L HA 0.705 5.049 4.340 0.005 0.000 0.275 114 L C -0.356 176.540 176.870 0.044 0.000 0.998 114 L CA -1.173 53.687 54.840 0.033 0.000 0.820 114 L CB 1.967 44.039 42.059 0.021 0.000 1.270 114 L HN -0.011 nan 8.230 nan 0.000 0.415 115 A N 3.360 126.220 122.820 0.068 0.000 2.301 115 A HA 0.741 5.064 4.320 0.005 0.000 0.312 115 A C -0.560 177.044 177.584 0.034 0.000 1.182 115 A CA -0.457 51.630 52.037 0.085 0.000 0.826 115 A CB 1.243 20.359 19.000 0.194 0.000 1.134 115 A HN 0.415 nan 8.150 nan 0.000 0.501 116 V N 4.259 124.180 119.914 0.013 0.000 2.357 116 V HA 0.351 4.474 4.120 0.005 0.000 0.284 116 V C -0.291 175.774 176.094 -0.047 0.000 1.018 116 V CA -0.168 62.119 62.300 -0.021 0.000 0.841 116 V CB 0.848 32.664 31.823 -0.012 0.000 0.991 116 V HN 0.743 nan 8.190 nan 0.000 0.437 117 L N 5.802 126.967 121.223 -0.098 0.000 2.317 117 L HA 0.717 5.060 4.340 0.005 0.000 0.281 117 L C -0.099 176.708 176.870 -0.105 0.000 1.024 117 L CA -0.832 53.928 54.840 -0.135 0.000 0.810 117 L CB 1.733 43.631 42.059 -0.267 0.000 1.240 117 L HN 0.464 nan 8.230 nan 0.000 0.427 118 R N 1.381 121.832 120.500 -0.082 0.000 2.589 118 R HA 0.681 5.024 4.340 0.005 0.000 0.293 118 R C -0.232 176.030 176.300 -0.064 0.000 0.963 118 R CA -0.557 55.504 56.100 -0.065 0.000 0.905 118 R CB 2.024 32.300 30.300 -0.042 0.000 1.144 118 R HN 0.795 nan 8.270 nan 0.000 0.459 119 T N -1.342 113.177 114.554 -0.058 0.000 2.887 119 T HA 0.647 5.000 4.350 0.005 0.000 0.292 119 T C -2.706 171.977 174.700 -0.028 0.000 1.087 119 T CA -2.277 59.795 62.100 -0.045 0.000 1.009 119 T CB 2.120 70.957 68.868 -0.053 0.000 1.203 119 T HN 0.149 nan 8.240 nan 0.000 0.518 120 P HA 0.314 nan 4.420 nan 0.000 0.270 120 P C -2.619 174.677 177.300 -0.007 0.000 1.223 120 P CA -1.110 61.987 63.100 -0.006 0.000 0.785 120 P CB -0.847 30.855 31.700 0.005 0.000 0.923 121 P HA -0.035 nan 4.420 nan 0.000 0.260 121 P C 1.066 178.372 177.300 0.009 0.000 1.172 121 P CA 1.684 64.783 63.100 -0.002 0.000 0.760 121 P CB -0.214 31.487 31.700 0.002 0.000 0.773 122 G N 2.949 111.758 108.800 0.015 0.000 2.199 122 G HA2 -0.325 3.638 3.960 0.005 0.000 0.254 122 G HA3 -0.325 3.638 3.960 0.005 0.000 0.254 122 G C 0.978 175.919 174.900 0.069 0.000 0.982 122 G CA 0.328 45.460 45.100 0.053 0.000 0.632 122 G HN 0.721 nan 8.290 nan 0.000 0.529 123 A N 0.126 122.965 122.820 0.031 0.000 2.195 123 A HA 0.734 5.057 4.320 0.005 0.000 0.210 123 A C 2.550 180.154 177.584 0.033 0.000 1.165 123 A CA 1.595 53.671 52.037 0.066 0.000 0.806 123 A CB -0.420 18.618 19.000 0.062 0.000 0.847 123 A HN 1.691 nan 8.150 nan 0.000 0.482 124 A N 0.117 122.875 122.820 -0.104 0.000 1.908 124 A HA -0.214 4.109 4.320 0.005 0.000 0.218 124 A C 1.966 179.439 177.584 -0.185 0.000 1.181 124 A CA 1.643 53.559 52.037 -0.202 0.000 0.627 124 A CB -0.965 17.847 19.000 -0.315 0.000 0.818 124 A HN 0.684 nan 8.150 nan 0.000 0.445 125 H N -2.646 116.450 119.070 0.043 0.000 2.387 125 H HA -0.167 4.392 4.556 0.005 0.000 0.299 125 H C 2.037 177.429 175.328 0.106 0.000 1.090 125 H CA 1.698 57.779 56.048 0.056 0.000 1.332 125 H CB -0.637 29.158 29.762 0.054 0.000 1.386 125 H HN 0.766 nan 8.280 nan 0.000 0.516 126 Y N 1.157 121.516 120.300 0.099 0.000 2.145 126 Y HA -0.225 4.328 4.550 0.005 0.000 0.286 126 Y C 2.667 178.574 175.900 0.012 0.000 1.145 126 Y CA 0.665 58.794 58.100 0.048 0.000 1.148 126 Y CB -0.086 38.395 38.460 0.035 0.000 0.981 126 Y HN 0.066 nan 8.280 nan 0.000 0.507 127 L N 0.783 121.972 121.223 -0.057 0.000 2.017 127 L HA -0.127 4.216 4.340 0.005 0.000 0.208 127 L C 2.461 179.246 176.870 -0.141 0.000 1.073 127 L CA 2.112 56.850 54.840 -0.171 0.000 0.745 127 L CB -1.254 40.729 42.059 -0.126 0.000 0.894 127 L HN 0.259 nan 8.230 nan 0.000 0.432 128 A N -1.468 121.300 122.820 -0.086 0.000 1.940 128 A HA -0.252 4.071 4.320 0.005 0.000 0.219 128 A C 2.537 180.102 177.584 -0.032 0.000 1.176 128 A CA 1.978 53.976 52.037 -0.065 0.000 0.631 128 A CB -1.182 17.794 19.000 -0.039 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.446 129 S N -0.279 115.415 115.700 -0.012 0.000 2.370 129 S HA -0.097 4.376 4.470 0.005 0.000 0.226 129 S C 2.161 176.736 174.600 -0.041 0.000 1.033 129 S CA 1.762 59.962 58.200 -0.000 0.000 1.011 129 S CB -0.492 62.736 63.200 0.047 0.000 0.852 129 S HN 0.871 nan 8.310 nan 0.000 0.457 130 A N 1.120 123.873 122.820 -0.111 0.000 1.930 130 A HA 0.068 4.392 4.320 0.005 0.000 0.217 130 A C 2.128 179.689 177.584 -0.040 0.000 1.175 130 A CA 1.359 53.334 52.037 -0.104 0.000 0.627 130 A CB -0.723 18.168 19.000 -0.181 0.000 0.815 130 A HN 0.632 nan 8.150 nan 0.000 0.443 131 I N -0.001 120.552 120.570 -0.029 0.000 2.163 131 I HA -0.265 3.908 4.170 0.005 0.000 0.243 131 I C 1.952 178.094 176.117 0.042 0.000 1.085 131 I CA 1.563 62.885 61.300 0.036 0.000 1.347 131 I CB -0.493 37.520 38.000 0.022 0.000 1.044 131 I HN 0.242 nan 8.210 nan 0.000 0.408 132 D N 0.853 121.265 120.400 0.020 0.000 2.104 132 D HA -0.178 4.465 4.640 0.005 0.000 0.194 132 D C 2.326 178.639 176.300 0.020 0.000 0.994 132 D CA 1.338 55.352 54.000 0.024 0.000 0.830 132 D CB -0.298 40.514 40.800 0.020 0.000 0.959 132 D HN 0.309 nan 8.370 nan 0.000 0.452 133 R N 0.488 120.995 120.500 0.011 0.000 2.148 133 R HA 0.043 4.386 4.340 0.005 0.000 0.227 133 R C 2.155 178.462 176.300 0.011 0.000 1.103 133 R CA 0.916 57.021 56.100 0.008 0.000 0.983 133 R CB -0.143 30.158 30.300 0.001 0.000 0.874 133 R HN 0.085 nan 8.270 nan 0.000 0.451 134 A N 1.319 124.149 122.820 0.017 0.000 2.067 134 A HA 0.147 4.470 4.320 0.005 0.000 0.219 134 A C 1.261 178.855 177.584 0.017 0.000 1.158 134 A CA 0.748 52.797 52.037 0.019 0.000 0.661 134 A CB -0.189 18.832 19.000 0.035 0.000 0.801 134 A HN 0.333 nan 8.150 nan 0.000 0.452 135 A N -1.124 121.709 122.820 0.022 0.000 2.466 135 A HA -0.135 4.188 4.320 0.005 0.000 0.295 135 A C 0.131 177.722 177.584 0.011 0.000 1.465 135 A CA 0.766 52.814 52.037 0.017 0.000 0.744 135 A CB -2.387 16.620 19.000 0.011 0.000 1.098 135 A HN 0.577 nan 8.150 nan 0.000 0.402 136 L N 0.219 121.452 121.223 0.016 0.000 2.410 136 L HA 0.158 4.502 4.340 0.005 0.000 0.273 136 L C -0.659 176.207 176.870 -0.007 0.000 1.152 136 L CA -1.494 53.344 54.840 -0.004 0.000 0.855 136 L CB 0.365 42.416 42.059 -0.012 0.000 1.129 136 L HN 0.249 nan 8.230 nan 0.000 0.463 137 P HA -0.160 nan 4.420 nan 0.000 0.218 137 P C 0.784 178.075 177.300 -0.015 0.000 1.148 137 P CA 1.091 64.183 63.100 -0.014 0.000 0.822 137 P CB 0.200 31.889 31.700 -0.018 0.000 0.784 138 Q N -0.881 118.903 119.800 -0.026 0.000 2.246 138 Q HA 0.155 4.498 4.340 0.005 0.000 0.202 138 Q C -0.152 175.842 176.000 -0.010 0.000 0.883 138 Q CA 0.008 55.796 55.803 -0.025 0.000 0.952 138 Q CB 0.284 28.997 28.738 -0.043 0.000 1.078 138 Q HN 0.151 nan 8.270 nan 0.000 0.493 139 V N 1.063 120.981 119.914 0.005 0.000 2.347 139 V HA 0.131 4.254 4.120 0.005 0.000 0.280 139 V C 1.349 177.461 176.094 0.030 0.000 1.021 139 V CA -0.155 62.166 62.300 0.036 0.000 0.847 139 V CB 1.713 33.580 31.823 0.072 0.000 0.990 139 V HN -0.064 nan 8.190 nan 0.000 0.444 140 V N 4.022 123.954 119.914 0.030 0.000 2.407 140 V HA 0.291 4.414 4.120 0.005 0.000 0.245 140 V C 1.149 177.259 176.094 0.027 0.000 1.041 140 V CA 1.766 64.081 62.300 0.023 0.000 1.040 140 V CB -0.441 31.394 31.823 0.019 0.000 0.671 140 V HN 0.995 nan 8.190 nan 0.000 0.455 141 G N -0.880 107.941 108.800 0.034 0.000 2.451 141 G HA2 0.516 4.480 3.960 0.005 0.000 0.292 141 G HA3 0.516 4.480 3.960 0.005 0.000 0.292 141 G C -0.931 173.989 174.900 0.034 0.000 1.427 141 G CA 0.150 45.269 45.100 0.032 0.000 0.792 141 G HN 0.251 nan 8.290 nan 0.000 0.498 142 T N -1.903 112.667 114.554 0.026 0.000 2.907 142 T HA 0.768 5.121 4.350 0.005 0.000 0.292 142 T C -0.305 174.402 174.700 0.011 0.000 1.043 142 T CA -0.722 61.386 62.100 0.014 0.000 1.003 142 T CB 1.630 70.498 68.868 -0.000 0.000 1.084 142 T HN 1.288 nan 8.240 nan 0.000 0.483 143 I N -0.090 120.481 120.570 0.002 0.000 2.498 143 I HA 0.836 5.009 4.170 0.005 0.000 0.290 143 I C -0.224 175.883 176.117 -0.016 0.000 1.032 143 I CA -1.615 59.690 61.300 0.007 0.000 1.073 143 I CB 1.754 39.761 38.000 0.012 0.000 1.251 143 I HN 0.879 nan 8.210 nan 0.000 0.426 144 A N 4.049 126.865 122.820 -0.008 0.000 2.305 144 A HA 0.871 5.194 4.320 0.005 0.000 0.322 144 A C 0.344 177.866 177.584 -0.104 0.000 1.187 144 A CA -0.038 51.940 52.037 -0.099 0.000 0.825 144 A CB 1.031 19.943 19.000 -0.146 0.000 1.164 144 A HN 1.004 nan 8.150 nan 0.000 0.498 145 G N 0.251 108.953 108.800 -0.163 0.000 3.075 145 G HA2 0.346 4.309 3.960 0.005 0.000 0.156 145 G HA3 0.346 4.309 3.960 0.005 0.000 0.156 145 G C 0.382 175.138 174.900 -0.240 0.000 1.403 145 G CA 0.770 45.809 45.100 -0.103 0.000 1.033 145 G HN 0.626 nan 8.290 nan 0.000 0.589 146 D N -1.263 119.068 120.400 -0.114 0.000 2.262 146 D HA 0.029 4.672 4.640 0.005 0.000 0.212 146 D C 1.167 177.398 176.300 -0.116 0.000 0.964 146 D CA 1.378 55.324 54.000 -0.089 0.000 0.875 146 D CB 0.295 41.097 40.800 0.003 0.000 0.996 146 D HN 0.311 nan 8.370 nan 0.000 0.497 147 D N -1.860 118.483 120.400 -0.094 0.000 2.538 147 D HA 0.137 4.780 4.640 0.005 0.000 0.241 147 D C -0.605 175.646 176.300 -0.081 0.000 1.297 147 D CA -0.114 53.842 54.000 -0.074 0.000 0.804 147 D CB 0.243 41.018 40.800 -0.041 0.000 1.122 147 D HN -0.107 nan 8.370 nan 0.000 0.519 148 T N 0.572 115.066 114.554 -0.100 0.000 2.916 148 T HA 0.595 4.948 4.350 0.005 0.000 0.298 148 T C -0.505 174.128 174.700 -0.112 0.000 1.031 148 T CA -0.512 61.534 62.100 -0.090 0.000 0.993 148 T CB 1.882 70.713 68.868 -0.061 0.000 1.045 148 T HN 0.018 nan 8.240 nan 0.000 0.454 149 I N 2.669 123.171 120.570 -0.114 0.000 2.433 149 I HA 0.443 4.616 4.170 0.005 0.000 0.292 149 I C -0.575 175.491 176.117 -0.086 0.000 1.001 149 I CA -0.943 60.289 61.300 -0.114 0.000 1.119 149 I CB 1.727 39.635 38.000 -0.154 0.000 1.289 149 I HN 0.309 nan 8.210 nan 0.000 0.438 150 L N 6.451 127.641 121.223 -0.055 0.000 2.275 150 L HA 0.521 4.864 4.340 0.005 0.000 0.288 150 L C -0.696 176.164 176.870 -0.016 0.000 1.046 150 L CA -0.792 54.032 54.840 -0.028 0.000 0.805 150 L CB 1.557 43.609 42.059 -0.012 0.000 1.193 150 L HN 0.302 nan 8.230 nan 0.000 0.426 151 V N 4.537 124.456 119.914 0.008 0.000 2.409 151 V HA 0.319 4.442 4.120 0.005 0.000 0.291 151 V C 0.097 176.233 176.094 0.070 0.000 1.020 151 V CA -0.700 61.633 62.300 0.054 0.000 0.848 151 V CB 2.050 33.949 31.823 0.127 0.000 0.990 151 V HN 0.397 nan 8.190 nan 0.000 0.430 152 V N 4.283 124.232 119.914 0.057 0.000 2.432 152 V HA 0.628 4.752 4.120 0.005 0.000 0.275 152 V C 0.738 176.859 176.094 0.046 0.000 1.043 152 V CA -0.399 61.927 62.300 0.043 0.000 0.925 152 V CB 1.425 33.265 31.823 0.029 0.000 0.985 152 V HN 0.989 nan 8.190 nan 0.000 0.466 153 A N 5.375 128.218 122.820 0.038 0.000 2.363 153 A HA 0.509 4.832 4.320 0.005 0.000 0.270 153 A C 0.411 178.004 177.584 0.015 0.000 1.121 153 A CA -0.454 51.599 52.037 0.026 0.000 0.800 153 A CB 0.150 19.162 19.000 0.020 0.000 1.052 153 A HN 0.864 nan 8.150 nan 0.000 0.493 154 R N 2.503 123.009 120.500 0.009 0.000 2.296 154 R HA 0.147 4.490 4.340 0.005 0.000 0.323 154 R C -0.477 175.823 176.300 0.000 0.000 1.067 154 R CA -0.110 55.993 56.100 0.004 0.000 0.946 154 R CB 0.146 30.447 30.300 0.001 0.000 0.991 154 R HN 0.827 nan 8.270 nan 0.000 0.448 155 E N 5.375 125.576 120.200 0.002 0.000 2.708 155 E HA -0.095 4.258 4.350 0.005 0.000 0.260 155 E C -1.501 175.097 176.600 -0.003 0.000 0.937 155 E CA -0.628 55.772 56.400 -0.000 0.000 0.953 155 E CB 0.565 30.266 29.700 0.001 0.000 0.915 155 E HN 0.528 nan 8.360 nan 0.000 0.487 156 P HA 0.017 nan 4.420 nan 0.000 0.261 156 P C -0.442 176.854 177.300 -0.006 0.000 1.268 156 P CA -0.061 63.036 63.100 -0.005 0.000 0.833 156 P CB 0.387 32.083 31.700 -0.005 0.000 1.231 157 T N 1.553 116.102 114.554 -0.009 0.000 2.934 157 T HA 0.190 4.543 4.350 0.005 0.000 0.306 157 T C 0.831 175.528 174.700 -0.006 0.000 1.042 157 T CA 0.534 62.627 62.100 -0.013 0.000 1.145 157 T CB 0.163 69.019 68.868 -0.020 0.000 0.982 157 T HN 0.281 nan 8.240 nan 0.000 0.544 158 T N 0.202 114.753 114.554 -0.006 0.000 2.927 158 T HA 0.523 4.876 4.350 0.005 0.000 0.281 158 T C 1.792 176.498 174.700 0.009 0.000 0.998 158 T CA -0.442 61.660 62.100 0.002 0.000 1.019 158 T CB 1.424 70.293 68.868 0.002 0.000 1.061 158 T HN 0.501 nan 8.240 nan 0.000 0.518 159 G N 0.513 109.325 108.800 0.019 0.000 2.469 159 G HA2 -0.108 3.855 3.960 0.005 0.000 0.219 159 G HA3 -0.108 3.855 3.960 0.005 0.000 0.219 159 G C 1.745 176.667 174.900 0.036 0.000 1.150 159 G CA 0.913 46.035 45.100 0.035 0.000 0.763 159 G HN 1.139 nan 8.290 nan 0.000 0.561 160 A N 0.284 123.118 122.820 0.022 0.000 1.908 160 A HA -0.132 4.191 4.320 0.005 0.000 0.218 160 A C 2.343 179.932 177.584 0.009 0.000 1.181 160 A CA 2.048 54.096 52.037 0.018 0.000 0.627 160 A CB -0.474 18.532 19.000 0.010 0.000 0.818 160 A HN 0.472 nan 8.150 nan 0.000 0.445 161 Q N -0.625 119.172 119.800 -0.005 0.000 2.124 161 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 161 Q C 2.110 178.077 176.000 -0.055 0.000 0.977 161 Q CA 1.289 57.075 55.803 -0.028 0.000 0.850 161 Q CB -0.271 28.448 28.738 -0.033 0.000 0.901 161 Q HN 0.681 nan 8.270 nan 0.000 0.429 162 L N -0.107 121.091 121.223 -0.042 0.000 2.056 162 L HA -0.170 4.174 4.340 0.005 0.000 0.207 162 L C 2.489 179.346 176.870 -0.022 0.000 1.078 162 L CA 0.953 55.736 54.840 -0.095 0.000 0.749 162 L CB -0.599 41.473 42.059 0.022 0.000 0.901 162 L HN 0.232 nan 8.230 nan 0.000 0.433 163 A N 0.276 123.161 122.820 0.108 0.000 1.902 163 A HA -0.142 4.181 4.320 0.005 0.000 0.217 163 A C 2.373 180.021 177.584 0.107 0.000 1.181 163 A CA 1.753 53.898 52.037 0.180 0.000 0.623 163 A CB -1.202 17.866 19.000 0.113 0.000 0.818 163 A HN 0.457 nan 8.150 nan 0.000 0.443 164 G N -0.741 108.076 108.800 0.029 0.000 2.418 164 G HA2 -0.257 3.707 3.960 0.005 0.000 0.217 164 G HA3 -0.257 3.707 3.960 0.005 0.000 0.217 164 G C 1.646 176.529 174.900 -0.028 0.000 1.158 164 G CA 1.192 46.294 45.100 0.004 0.000 0.771 164 G HN 0.506 nan 8.290 nan 0.000 0.545 165 M N -0.598 118.937 119.600 -0.110 0.000 2.117 165 M HA 0.034 4.517 4.480 0.005 0.000 0.262 165 M C 2.312 178.506 176.300 -0.176 0.000 1.065 165 M CA 1.446 56.626 55.300 -0.199 0.000 1.114 165 M CB -0.210 32.182 32.600 -0.347 0.000 1.361 165 M HN 0.275 nan 8.290 nan 0.000 0.408 166 F N 0.640 120.583 119.950 -0.012 0.000 2.146 166 F HA -0.183 4.344 4.527 0.001 0.000 0.298 166 F C 2.529 178.322 175.800 -0.012 0.000 1.096 166 F CA 0.781 58.773 58.000 -0.014 0.000 1.275 166 F CB -0.377 38.614 39.000 -0.015 0.000 1.008 166 F HN 0.155 nan 8.300 nan 0.000 0.480 167 E N 0.453 120.755 120.200 0.170 0.000 2.097 167 E HA -0.269 4.084 4.350 0.005 0.000 0.196 167 E C 1.732 178.365 176.600 0.055 0.000 1.000 167 E CA 1.454 57.907 56.400 0.088 0.000 0.804 167 E CB -0.728 29.007 29.700 0.059 0.000 0.740 167 E HN 0.370 nan 8.360 nan 0.000 0.454 168 N N 0.561 119.280 118.700 0.032 0.000 2.028 168 N HA -0.154 4.589 4.740 0.005 0.000 0.194 168 N C 1.775 177.297 175.510 0.019 0.000 1.050 168 N CA 0.871 53.928 53.050 0.013 0.000 0.848 168 N CB -0.414 38.066 38.487 -0.012 0.000 1.038 168 N HN -0.019 nan 8.380 nan 0.000 0.423 169 L N 1.668 122.905 121.223 0.023 0.000 2.064 169 L HA -0.151 4.192 4.340 0.005 0.000 0.216 169 L C 1.531 178.425 176.870 0.041 0.000 1.077 169 L CA 1.202 56.061 54.840 0.033 0.000 0.766 169 L CB -1.451 40.641 42.059 0.054 0.000 0.890 169 L HN 0.361 nan 8.230 nan 0.000 0.435 170 R N 0.000 120.533 120.500 0.055 0.000 0.000 170 R HA 0.000 4.343 4.340 0.005 0.000 0.000 170 R CA 0.000 56.125 56.100 0.042 0.000 0.000 170 R CB 0.000 30.326 30.300 0.044 0.000 0.000 170 R HN 0.000 nan 8.270 nan 0.000 0.000