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 2pkg_1_C DATA FIRST_RESID 91 DATA SEQUENCE GVDAMYCKQW PECAKKMSAN CICLLCLLRM KHENRKLYRK DPLVWVDCYC DATA SEQUENCE FDCFRMWFGL DLCEGTLLLW CDIIGQTTYR 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 91 G C 0.000 174.836 174.900 -0.107 0.000 0.946 91 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 92 V N 2.250 122.124 119.914 -0.066 0.000 2.247 92 V HA 0.304 4.423 4.120 -0.002 0.000 0.262 92 V C -0.353 175.778 176.094 0.061 0.000 1.096 92 V CA -0.455 61.817 62.300 -0.047 0.000 0.895 92 V CB 0.038 31.828 31.823 -0.054 0.000 1.141 92 V HN 0.562 nan 8.190 nan 0.000 0.478 93 D N 2.956 123.452 120.400 0.160 0.000 2.400 93 D HA 0.270 4.909 4.640 -0.002 0.000 0.238 93 D C 1.165 177.573 176.300 0.180 0.000 1.157 93 D CA 0.493 54.612 54.000 0.198 0.000 0.889 93 D CB 1.069 42.039 40.800 0.285 0.000 1.199 93 D HN 0.556 nan 8.370 nan 0.000 0.436 94 A N 2.092 124.982 122.820 0.116 0.000 2.261 94 A HA -0.040 4.279 4.320 -0.002 0.000 0.208 94 A C 1.564 179.200 177.584 0.088 0.000 1.223 94 A CA 0.429 52.524 52.037 0.097 0.000 0.833 94 A CB -0.599 18.440 19.000 0.066 0.000 0.830 94 A HN 0.676 nan 8.150 nan 0.000 0.483 95 M N -2.133 117.521 119.600 0.091 0.000 2.398 95 M HA 0.077 4.556 4.480 -0.002 0.000 0.261 95 M C 1.624 177.929 176.300 0.008 0.000 1.125 95 M CA 1.526 56.825 55.300 -0.002 0.000 1.183 95 M CB -0.037 32.498 32.600 -0.109 0.000 1.322 95 M HN 0.400 nan 8.290 nan 0.000 0.467 96 Y N -0.479 119.851 120.300 0.049 0.000 2.200 96 Y HA -0.047 4.501 4.550 -0.003 0.000 0.290 96 Y C 1.026 177.052 175.900 0.210 0.000 1.137 96 Y CA 0.645 58.811 58.100 0.110 0.000 1.163 96 Y CB -0.034 38.467 38.460 0.069 0.000 0.988 96 Y HN 0.398 nan 8.280 nan 0.000 0.518 97 C N 0.723 120.207 119.300 0.306 0.000 2.947 97 C HA 0.358 4.817 4.460 -0.002 0.000 0.401 97 C C -1.093 173.990 174.990 0.155 0.000 1.019 97 C CA -1.471 57.672 59.018 0.208 0.000 1.230 97 C CB 0.084 27.942 27.740 0.197 0.000 1.644 97 C HN 0.265 nan 8.230 nan 0.000 0.523 98 K N 4.424 124.893 120.400 0.116 0.000 2.211 98 K HA 0.402 4.721 4.320 -0.002 0.000 0.275 98 K C -0.575 176.078 176.600 0.088 0.000 1.024 98 K CA 0.124 56.466 56.287 0.092 0.000 0.887 98 K CB 0.637 33.176 32.500 0.065 0.000 1.084 98 K HN 0.836 nan 8.250 nan 0.000 0.463 99 Q N 3.580 123.438 119.800 0.097 0.000 2.588 99 Q HA -0.285 4.053 4.340 -0.002 0.000 0.234 99 Q C 0.227 176.303 176.000 0.128 0.000 1.382 99 Q CA 0.672 56.530 55.803 0.092 0.000 0.700 99 Q CB -0.715 28.047 28.738 0.039 0.000 0.808 99 Q HN 1.013 nan 8.270 nan 0.000 0.310 100 W N 6.543 127.830 121.300 -0.021 0.000 2.151 100 W HA -0.121 4.538 4.660 -0.003 0.000 0.314 100 W C -0.778 175.718 176.519 -0.039 0.000 1.142 100 W CA 1.992 59.312 57.345 -0.041 0.000 1.127 100 W CB -1.253 28.190 29.460 -0.029 0.000 1.180 100 W HN 0.546 nan 8.180 nan 0.000 0.463 101 P HA -0.324 nan 4.420 nan 0.000 0.229 101 P C 0.864 177.767 177.300 -0.663 0.000 1.147 101 P CA 2.886 65.372 63.100 -1.023 0.000 0.949 101 P CB -0.416 31.021 31.700 -0.440 0.000 0.786 102 E N -0.331 119.660 120.200 -0.347 0.000 1.993 102 E HA -0.138 4.211 4.350 -0.002 0.000 0.198 102 E C 2.499 178.989 176.600 -0.183 0.000 0.999 102 E CA 1.610 57.884 56.400 -0.210 0.000 0.850 102 E CB -1.490 28.144 29.700 -0.110 0.000 0.796 102 E HN 0.191 nan 8.360 nan 0.000 0.482 103 C N 0.832 120.064 119.300 -0.113 0.000 2.381 103 C HA -0.304 4.154 4.460 -0.002 0.000 0.273 103 C C 2.746 177.675 174.990 -0.102 0.000 1.160 103 C CA 1.135 60.113 59.018 -0.068 0.000 1.817 103 C CB -1.369 26.365 27.740 -0.010 0.000 2.123 103 C HN 0.588 nan 8.230 nan 0.000 0.464 104 A N 0.330 123.030 122.820 -0.201 0.000 2.131 104 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 104 A C 1.293 178.823 177.584 -0.091 0.000 1.158 104 A CA 1.855 53.788 52.037 -0.174 0.000 0.665 104 A CB -0.370 18.371 19.000 -0.431 0.000 0.795 104 A HN 0.901 nan 8.150 nan 0.000 0.460 105 K N -1.352 118.970 120.400 -0.130 0.000 3.309 105 K HA 0.394 4.713 4.320 -0.002 0.000 0.187 105 K C -0.418 176.143 176.600 -0.064 0.000 1.085 105 K CA -0.616 55.621 56.287 -0.083 0.000 0.867 105 K CB 0.208 32.644 32.500 -0.108 0.000 0.846 105 K HN 0.132 nan 8.250 nan 0.000 0.522 106 K N 1.302 121.676 120.400 -0.042 0.000 3.100 106 K HA -0.224 4.095 4.320 -0.002 0.000 0.261 106 K C 0.562 177.142 176.600 -0.034 0.000 0.920 106 K CA 0.665 56.936 56.287 -0.026 0.000 0.683 106 K CB -0.725 31.768 32.500 -0.012 0.000 1.349 106 K HN 0.559 nan 8.250 nan 0.000 0.473 107 M N -0.791 118.779 119.600 -0.051 0.000 2.447 107 M HA -0.038 4.441 4.480 -0.002 0.000 0.266 107 M C 1.075 177.355 176.300 -0.032 0.000 1.120 107 M CA 0.792 56.063 55.300 -0.049 0.000 1.166 107 M CB -0.108 32.447 32.600 -0.074 0.000 1.349 107 M HN 0.245 nan 8.290 nan 0.000 0.463 108 S N 1.363 117.046 115.700 -0.028 0.000 2.545 108 S HA 0.614 5.082 4.470 -0.002 0.000 0.275 108 S C -0.055 174.543 174.600 -0.004 0.000 1.299 108 S CA -0.809 57.383 58.200 -0.012 0.000 1.048 108 S CB 1.414 64.611 63.200 -0.004 0.000 0.938 108 S HN 0.265 nan 8.310 nan 0.000 0.496 109 A N 2.960 125.781 122.820 0.000 0.000 2.310 109 A HA 0.572 4.890 4.320 -0.002 0.000 0.299 109 A C 0.592 178.182 177.584 0.009 0.000 1.147 109 A CA -0.925 51.115 52.037 0.004 0.000 0.818 109 A CB -0.255 18.747 19.000 0.002 0.000 1.096 109 A HN 0.968 nan 8.150 nan 0.000 0.495 110 N N -0.317 118.390 118.700 0.012 0.000 2.698 110 N HA -0.183 4.556 4.740 -0.002 0.000 0.258 110 N C 0.119 175.640 175.510 0.018 0.000 0.978 110 N CA 0.998 54.057 53.050 0.015 0.000 0.777 110 N CB -1.653 36.842 38.487 0.012 0.000 0.907 110 N HN 0.743 nan 8.380 nan 0.000 0.543 111 C N -0.242 119.071 119.300 0.021 0.000 2.553 111 C HA 0.504 4.962 4.460 -0.002 0.000 0.345 111 C C 1.600 176.608 174.990 0.031 0.000 1.369 111 C CA -0.280 58.754 59.018 0.026 0.000 2.447 111 C CB 0.116 27.873 27.740 0.029 0.000 2.358 111 C HN 0.518 nan 8.230 nan 0.000 0.676 112 I N 2.462 123.053 120.570 0.034 0.000 3.064 112 I HA 0.180 4.349 4.170 -0.002 0.000 0.323 112 I C 0.139 176.277 176.117 0.036 0.000 1.501 112 I CA -0.173 61.145 61.300 0.031 0.000 0.890 112 I CB -0.125 37.888 38.000 0.021 0.000 1.602 112 I HN 0.772 nan 8.210 nan 0.000 0.586 113 C N -1.300 118.034 119.300 0.057 0.000 2.351 113 C HA 0.578 5.036 4.460 -0.002 0.000 0.359 113 C C 1.823 176.878 174.990 0.108 0.000 1.193 113 C CA -0.679 58.386 59.018 0.078 0.000 2.270 113 C CB 1.267 29.071 27.740 0.108 0.000 2.369 113 C HN 0.397 nan 8.230 nan 0.000 0.553 114 L N 1.766 123.065 121.223 0.126 0.000 1.989 114 L HA -0.089 4.249 4.340 -0.002 0.000 0.211 114 L C 2.555 179.629 176.870 0.339 0.000 1.071 114 L CA 1.556 56.508 54.840 0.188 0.000 0.749 114 L CB -1.324 40.820 42.059 0.141 0.000 0.890 114 L HN 0.844 nan 8.230 nan 0.000 0.431 115 L N -0.485 121.028 121.223 0.483 0.000 2.011 115 L HA -0.331 4.007 4.340 -0.002 0.000 0.225 115 L C 2.547 179.503 176.870 0.144 0.000 1.084 115 L CA 1.949 56.938 54.840 0.248 0.000 0.791 115 L CB -1.353 40.691 42.059 -0.025 0.000 0.898 115 L HN 0.388 nan 8.230 nan 0.000 0.440 116 C N -0.830 118.537 119.300 0.112 0.000 2.413 116 C HA -0.179 4.280 4.460 -0.002 0.000 0.278 116 C C 2.865 177.917 174.990 0.104 0.000 1.224 116 C CA 1.070 60.137 59.018 0.083 0.000 1.732 116 C CB -1.062 26.715 27.740 0.061 0.000 2.050 116 C HN 0.641 nan 8.230 nan 0.000 0.463 117 L N 0.103 121.393 121.223 0.112 0.000 2.012 117 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 117 L C 2.516 179.468 176.870 0.137 0.000 1.073 117 L CA 1.481 56.384 54.840 0.105 0.000 0.748 117 L CB -0.611 41.497 42.059 0.082 0.000 0.891 117 L HN 0.405 nan 8.230 nan 0.000 0.431 118 L N -0.579 120.760 121.223 0.194 0.000 2.127 118 L HA -0.243 4.095 4.340 -0.002 0.000 0.211 118 L C 2.817 179.839 176.870 0.253 0.000 1.089 118 L CA 1.112 56.101 54.840 0.248 0.000 0.757 118 L CB -0.432 41.862 42.059 0.391 0.000 0.899 118 L HN 0.285 nan 8.230 nan 0.000 0.434 119 R N 0.187 120.813 120.500 0.211 0.000 2.075 119 R HA -0.194 4.144 4.340 -0.002 0.000 0.232 119 R C 2.386 178.802 176.300 0.194 0.000 1.126 119 R CA 1.446 57.659 56.100 0.189 0.000 0.963 119 R CB -0.215 30.151 30.300 0.110 0.000 0.858 119 R HN 0.262 nan 8.270 nan 0.000 0.435 120 M N 0.857 120.545 119.600 0.146 0.000 2.108 120 M HA -0.242 4.237 4.480 -0.002 0.000 0.261 120 M C 2.219 178.600 176.300 0.135 0.000 1.066 120 M CA 1.887 57.259 55.300 0.121 0.000 1.107 120 M CB -0.130 32.523 32.600 0.089 0.000 1.356 120 M HN 0.104 nan 8.290 nan 0.000 0.406 121 K N -0.986 119.500 120.400 0.142 0.000 2.020 121 K HA -0.299 4.020 4.320 -0.002 0.000 0.212 121 K C 1.861 178.542 176.600 0.136 0.000 1.050 121 K CA 2.334 58.693 56.287 0.120 0.000 0.929 121 K CB -0.412 32.160 32.500 0.120 0.000 0.714 121 K HN 0.521 nan 8.250 nan 0.000 0.443 122 H N 0.473 119.606 119.070 0.105 0.000 2.265 122 H HA -0.170 4.384 4.556 -0.003 0.000 0.293 122 H C 1.823 177.201 175.328 0.083 0.000 1.089 122 H CA 2.580 58.690 56.048 0.103 0.000 1.244 122 H CB 0.103 29.938 29.762 0.123 0.000 1.355 122 H HN 0.358 nan 8.280 nan 0.000 0.485 123 E N -0.178 120.204 120.200 0.303 0.000 2.013 123 E HA -0.285 4.063 4.350 -0.002 0.000 0.202 123 E C 2.218 178.889 176.600 0.119 0.000 1.018 123 E CA 1.250 57.773 56.400 0.205 0.000 0.834 123 E CB -0.395 29.389 29.700 0.141 0.000 0.770 123 E HN 0.488 nan 8.360 nan 0.000 0.459 124 N N 0.973 119.730 118.700 0.096 0.000 2.055 124 N HA -0.270 4.469 4.740 -0.002 0.000 0.200 124 N C 1.825 177.375 175.510 0.066 0.000 1.037 124 N CA 1.903 54.995 53.050 0.071 0.000 0.881 124 N CB -0.093 38.435 38.487 0.067 0.000 1.075 124 N HN -0.039 nan 8.380 nan 0.000 0.470 125 R N 0.806 121.336 120.500 0.049 0.000 2.226 125 R HA -0.148 4.191 4.340 -0.002 0.000 0.246 125 R C 1.387 177.694 176.300 0.011 0.000 1.161 125 R CA 1.247 57.360 56.100 0.022 0.000 0.997 125 R CB -0.282 29.999 30.300 -0.030 0.000 0.870 125 R HN 0.401 nan 8.270 nan 0.000 0.465 126 K N 0.185 120.593 120.400 0.014 0.000 2.404 126 K HA 0.065 4.383 4.320 -0.002 0.000 0.194 126 K C 1.797 178.436 176.600 0.064 0.000 1.023 126 K CA -0.050 56.252 56.287 0.024 0.000 1.094 126 K CB 0.255 32.786 32.500 0.052 0.000 0.841 126 K HN 0.143 nan 8.250 nan 0.000 0.523 127 L N -0.348 120.922 121.223 0.078 0.000 2.084 127 L HA -0.104 4.235 4.340 -0.002 0.000 0.202 127 L C 2.018 178.958 176.870 0.117 0.000 1.074 127 L CA 0.771 55.654 54.840 0.072 0.000 0.757 127 L CB -0.528 41.555 42.059 0.040 0.000 0.918 127 L HN 0.157 nan 8.230 nan 0.000 0.444 128 Y N 0.781 121.082 120.300 0.003 0.000 2.421 128 Y HA -0.040 4.509 4.550 -0.002 0.000 0.292 128 Y C 1.642 177.541 175.900 -0.003 0.000 1.136 128 Y CA 0.674 58.774 58.100 -0.000 0.000 1.255 128 Y CB -0.123 38.335 38.460 -0.003 0.000 0.991 128 Y HN 0.039 nan 8.280 nan 0.000 0.552 129 R N 0.137 120.732 120.500 0.158 0.000 2.732 129 R HA 0.259 4.597 4.340 -0.002 0.000 0.278 129 R C 0.547 176.883 176.300 0.059 0.000 0.976 129 R CA -0.444 55.696 56.100 0.066 0.000 0.963 129 R CB 1.364 31.670 30.300 0.011 0.000 1.150 129 R HN 0.012 nan 8.270 nan 0.000 0.478 130 K N 0.485 120.911 120.400 0.043 0.000 2.350 130 K HA 0.100 4.419 4.320 -0.002 0.000 0.196 130 K C -0.340 176.280 176.600 0.034 0.000 1.084 130 K CA -0.089 56.223 56.287 0.041 0.000 0.967 130 K CB 0.244 32.767 32.500 0.038 0.000 0.950 130 K HN 0.550 nan 8.250 nan 0.000 0.512 131 D N 2.949 123.364 120.400 0.024 0.000 2.478 131 D HA -0.017 4.621 4.640 -0.002 0.000 0.234 131 D C -2.319 173.999 176.300 0.031 0.000 1.154 131 D CA -0.691 53.323 54.000 0.023 0.000 0.874 131 D CB 0.509 41.315 40.800 0.010 0.000 1.198 131 D HN 0.041 nan 8.370 nan 0.000 0.455 132 P HA 0.098 nan 4.420 nan 0.000 0.276 132 P C -0.386 176.956 177.300 0.070 0.000 1.235 132 P CA -0.250 62.892 63.100 0.070 0.000 0.772 132 P CB 0.630 32.375 31.700 0.074 0.000 0.871 133 L N 3.143 124.415 121.223 0.081 0.000 2.452 133 L HA 0.313 4.652 4.340 -0.002 0.000 0.267 133 L C 0.404 177.363 176.870 0.149 0.000 1.188 133 L CA -0.268 54.605 54.840 0.055 0.000 0.821 133 L CB 0.686 42.697 42.059 -0.080 0.000 1.102 133 L HN 0.191 nan 8.230 nan 0.000 0.470 134 V N 1.186 121.161 119.914 0.102 0.000 2.888 134 V HA 0.058 4.177 4.120 -0.002 0.000 0.309 134 V C 0.532 176.636 176.094 0.016 0.000 1.114 134 V CA -0.784 61.609 62.300 0.154 0.000 0.940 134 V CB 2.097 34.025 31.823 0.175 0.000 1.021 134 V HN 0.967 nan 8.190 nan 0.000 0.426 135 W N 2.835 124.062 121.300 -0.121 0.000 2.231 135 W HA -0.293 4.365 4.660 -0.004 0.000 0.315 135 W C 1.157 177.334 176.519 -0.570 0.000 1.283 135 W CA 2.644 59.780 57.345 -0.348 0.000 1.303 135 W CB 0.019 29.130 29.460 -0.582 0.000 1.124 135 W HN 0.554 nan 8.180 nan 0.000 0.516 136 V N 1.386 120.772 119.914 -0.880 0.000 2.216 136 V HA -0.344 3.775 4.120 -0.002 0.000 0.243 136 V C 2.087 177.771 176.094 -0.682 0.000 1.044 136 V CA 2.547 64.344 62.300 -0.839 0.000 0.995 136 V CB -1.266 30.257 31.823 -0.500 0.000 0.633 136 V HN 0.029 nan 8.190 nan 0.000 0.446 137 D N -1.179 118.991 120.400 -0.384 0.000 2.309 137 D HA -0.064 4.575 4.640 -0.002 0.000 0.212 137 D C 0.607 176.799 176.300 -0.179 0.000 0.968 137 D CA 0.848 54.711 54.000 -0.229 0.000 0.882 137 D CB -0.123 40.596 40.800 -0.136 0.000 0.918 137 D HN 0.437 nan 8.370 nan 0.000 0.503 138 C N -0.381 118.781 119.300 -0.230 0.000 2.563 138 C HA 0.375 4.834 4.460 -0.002 0.000 0.314 138 C C -0.054 174.867 174.990 -0.115 0.000 1.199 138 C CA -0.690 58.314 59.018 -0.024 0.000 1.564 138 C CB 0.339 28.169 27.740 0.149 0.000 2.173 138 C HN 0.189 nan 8.230 nan 0.000 0.485 139 Y N 2.514 122.850 120.300 0.061 0.000 2.584 139 Y HA 0.221 4.770 4.550 -0.001 0.000 0.254 139 Y C 1.576 177.919 175.900 0.738 0.000 1.177 139 Y CA -0.347 57.877 58.100 0.207 0.000 1.216 139 Y CB -0.101 38.379 38.460 0.033 0.000 1.172 139 Y HN 0.866 nan 8.280 nan 0.000 0.529 140 C N -0.847 118.885 119.300 0.720 0.000 2.676 140 C HA 0.039 4.498 4.460 -0.002 0.000 0.416 140 C C 2.063 177.381 174.990 0.546 0.000 1.299 140 C CA -0.906 58.475 59.018 0.606 0.000 2.048 140 C CB -0.517 27.480 27.740 0.429 0.000 2.713 140 C HN 0.629 nan 8.230 nan 0.000 0.624 141 F N 1.984 121.877 119.950 -0.095 0.000 2.192 141 F HA -0.098 4.428 4.527 -0.001 0.000 0.301 141 F C 1.874 177.626 175.800 -0.080 0.000 1.079 141 F CA 2.408 60.055 58.000 -0.589 0.000 1.303 141 F CB -0.278 38.221 39.000 -0.834 0.000 1.024 141 F HN 0.703 nan 8.300 nan 0.000 0.494 142 D N -0.883 119.505 120.400 -0.020 0.000 2.137 142 D HA -0.124 4.514 4.640 -0.002 0.000 0.202 142 D C 2.531 178.843 176.300 0.019 0.000 0.970 142 D CA 1.337 55.272 54.000 -0.108 0.000 0.837 142 D CB -0.946 39.806 40.800 -0.080 0.000 0.981 142 D HN 0.322 nan 8.370 nan 0.000 0.475 143 C N 0.969 120.394 119.300 0.207 0.000 2.411 143 C HA -0.140 4.318 4.460 -0.002 0.000 0.279 143 C C 2.437 177.680 174.990 0.423 0.000 1.288 143 C CA 0.022 59.254 59.018 0.357 0.000 1.764 143 C CB -1.173 26.873 27.740 0.509 0.000 1.974 143 C HN 0.240 nan 8.230 nan 0.000 0.498 144 F N 2.068 122.155 119.950 0.228 0.000 2.031 144 F HA -0.130 4.396 4.527 -0.002 0.000 0.295 144 F C 2.534 178.302 175.800 -0.053 0.000 1.133 144 F CA 1.694 59.626 58.000 -0.114 0.000 1.188 144 F CB -0.837 38.078 39.000 -0.142 0.000 0.974 144 F HN 0.081 nan 8.300 nan 0.000 0.473 145 R N -0.183 120.092 120.500 -0.376 0.000 2.113 145 R HA -0.277 4.062 4.340 -0.002 0.000 0.244 145 R C 2.420 178.560 176.300 -0.267 0.000 1.142 145 R CA 2.346 58.158 56.100 -0.479 0.000 0.953 145 R CB -0.747 29.276 30.300 -0.462 0.000 0.860 145 R HN 0.444 nan 8.270 nan 0.000 0.438 146 M N -0.188 119.333 119.600 -0.132 0.000 2.229 146 M HA -0.173 4.305 4.480 -0.002 0.000 0.264 146 M C 1.906 178.147 176.300 -0.097 0.000 1.063 146 M CA 1.477 56.730 55.300 -0.078 0.000 1.114 146 M CB -0.116 32.485 32.600 0.002 0.000 1.387 146 M HN 0.358 nan 8.290 nan 0.000 0.420 147 W N 0.335 121.465 121.300 -0.284 0.000 2.425 147 W HA -0.167 4.492 4.660 -0.001 0.000 0.277 147 W C 0.166 176.236 176.519 -0.749 0.000 1.231 147 W CA 1.102 58.154 57.345 -0.488 0.000 1.248 147 W CB -0.043 29.065 29.460 -0.586 0.000 1.117 147 W HN 0.237 nan 8.180 nan 0.000 0.568 148 F N 0.433 120.201 119.950 -0.303 0.000 2.683 148 F HA 0.347 4.873 4.527 -0.001 0.000 0.306 148 F C 1.520 177.135 175.800 -0.308 0.000 1.102 148 F CA 0.444 58.239 58.000 -0.342 0.000 1.244 148 F CB -0.206 38.544 39.000 -0.416 0.000 1.029 148 F HN -0.105 nan 8.300 nan 0.000 0.545 149 G N 2.524 111.227 108.800 -0.161 0.000 2.369 149 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.286 149 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.286 149 G C -0.354 174.474 174.900 -0.119 0.000 0.938 149 G CA 0.072 45.089 45.100 -0.139 0.000 1.271 149 G HN 0.354 nan 8.290 nan 0.000 0.488 150 L N 0.152 121.278 121.223 -0.161 0.000 2.334 150 L HA 0.496 4.835 4.340 -0.002 0.000 0.273 150 L C 0.131 176.928 176.870 -0.120 0.000 1.013 150 L CA -1.324 53.428 54.840 -0.146 0.000 0.816 150 L CB 1.503 43.431 42.059 -0.219 0.000 1.278 150 L HN 0.257 nan 8.230 nan 0.000 0.431 151 D N 1.087 121.454 120.400 -0.055 0.000 2.383 151 D HA 0.301 4.940 4.640 -0.002 0.000 0.248 151 D C -0.189 176.142 176.300 0.053 0.000 1.170 151 D CA -0.572 53.421 54.000 -0.011 0.000 0.977 151 D CB 0.939 41.749 40.800 0.017 0.000 1.120 151 D HN 0.275 nan 8.370 nan 0.000 0.481 152 L N 1.438 122.730 121.223 0.115 0.000 2.454 152 L HA 0.333 4.671 4.340 -0.002 0.000 0.284 152 L C -0.833 176.291 176.870 0.424 0.000 1.139 152 L CA 0.005 55.023 54.840 0.297 0.000 0.911 152 L CB -0.996 41.200 42.059 0.228 0.000 1.262 152 L HN 0.730 nan 8.230 nan 0.000 0.453 153 C N 0.748 120.336 119.300 0.481 0.000 3.312 153 C HA 0.369 4.828 4.460 -0.002 0.000 0.332 153 C C 1.178 176.153 174.990 -0.025 0.000 1.340 153 C CA -0.859 58.389 59.018 0.382 0.000 1.265 153 C CB 1.561 29.411 27.740 0.184 0.000 1.563 153 C HN 0.852 nan 8.230 nan 0.000 0.471 154 E N 1.043 121.054 120.200 -0.314 0.000 2.209 154 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 154 E C 2.028 178.451 176.600 -0.294 0.000 0.993 154 E CA 1.593 57.604 56.400 -0.649 0.000 0.819 154 E CB -0.170 29.230 29.700 -0.500 0.000 0.745 154 E HN 0.938 nan 8.360 nan 0.000 0.477 155 G N 1.226 109.952 108.800 -0.124 0.000 2.459 155 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.217 155 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.217 155 G C 1.660 176.552 174.900 -0.012 0.000 1.183 155 G CA 1.388 46.453 45.100 -0.059 0.000 0.776 155 G HN 0.200 nan 8.290 nan 0.000 0.552 156 T N 1.027 115.609 114.554 0.047 0.000 2.915 156 T HA -0.080 4.268 4.350 -0.002 0.000 0.269 156 T C 2.202 177.131 174.700 0.383 0.000 1.071 156 T CA 1.050 63.262 62.100 0.188 0.000 1.132 156 T CB -0.128 68.833 68.868 0.156 0.000 0.878 156 T HN 0.142 nan 8.240 nan 0.000 0.479 157 L N 0.881 122.189 121.223 0.141 0.000 2.056 157 L HA 0.097 4.435 4.340 -0.002 0.000 0.207 157 L C 2.014 178.919 176.870 0.059 0.000 1.078 157 L CA 1.512 56.359 54.840 0.013 0.000 0.749 157 L CB -0.693 40.965 42.059 -0.668 0.000 0.901 157 L HN 0.208 nan 8.230 nan 0.000 0.433 158 L N -1.245 119.946 121.223 -0.054 0.000 1.994 158 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 158 L C 2.532 179.381 176.870 -0.035 0.000 1.071 158 L CA 1.499 56.287 54.840 -0.088 0.000 0.745 158 L CB -0.745 41.254 42.059 -0.099 0.000 0.892 158 L HN 0.257 nan 8.230 nan 0.000 0.431 159 L N -1.447 119.811 121.223 0.058 0.000 1.971 159 L HA -0.292 4.047 4.340 -0.002 0.000 0.215 159 L C 2.508 179.369 176.870 -0.016 0.000 1.072 159 L CA 1.885 56.771 54.840 0.076 0.000 0.758 159 L CB -0.814 41.372 42.059 0.211 0.000 0.889 159 L HN 0.444 nan 8.230 nan 0.000 0.433 160 W N 0.397 121.563 121.300 -0.222 0.000 2.305 160 W HA -0.289 4.370 4.660 -0.003 0.000 0.308 160 W C 2.619 178.945 176.519 -0.323 0.000 1.226 160 W CA 1.718 58.622 57.345 -0.735 0.000 1.253 160 W CB -0.591 28.744 29.460 -0.208 0.000 1.146 160 W HN 0.175 nan 8.180 nan 0.000 0.507 161 C N 0.543 119.723 119.300 -0.200 0.000 2.432 161 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 161 C C 2.403 177.139 174.990 -0.423 0.000 1.249 161 C CA 1.509 60.212 59.018 -0.526 0.000 1.725 161 C CB -1.355 25.944 27.740 -0.736 0.000 2.028 161 C HN 0.338 nan 8.230 nan 0.000 0.477 162 D N 1.060 121.289 120.400 -0.284 0.000 2.149 162 D HA -0.127 4.511 4.640 -0.002 0.000 0.194 162 D C 1.946 178.156 176.300 -0.150 0.000 1.001 162 D CA 1.259 55.150 54.000 -0.182 0.000 0.849 162 D CB -0.343 40.388 40.800 -0.114 0.000 0.939 162 D HN 0.353 nan 8.370 nan 0.000 0.449 163 I N 0.811 121.272 120.570 -0.183 0.000 2.286 163 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 163 I C 2.288 178.351 176.117 -0.090 0.000 1.104 163 I CA 0.538 61.792 61.300 -0.077 0.000 1.397 163 I CB -0.696 37.285 38.000 -0.031 0.000 1.072 163 I HN 0.014 nan 8.210 nan 0.000 0.417 164 I N 1.143 121.538 120.570 -0.291 0.000 2.493 164 I HA -0.131 4.037 4.170 -0.002 0.000 0.254 164 I C 2.570 178.531 176.117 -0.260 0.000 1.160 164 I CA 1.198 62.306 61.300 -0.319 0.000 1.445 164 I CB -1.794 35.823 38.000 -0.638 0.000 1.086 164 I HN 0.168 nan 8.210 nan 0.000 0.433 165 G N 0.230 108.917 108.800 -0.188 0.000 2.404 165 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.213 165 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.213 165 G C 1.500 176.233 174.900 -0.278 0.000 1.189 165 G CA 0.105 45.046 45.100 -0.265 0.000 0.796 165 G HN 0.373 nan 8.290 nan 0.000 0.532 166 Q N -0.125 119.612 119.800 -0.106 0.000 2.152 166 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 166 Q C 2.743 178.723 176.000 -0.033 0.000 0.985 166 Q CA 1.809 57.600 55.803 -0.020 0.000 0.863 166 Q CB -0.313 28.437 28.738 0.019 0.000 0.904 166 Q HN 0.419 nan 8.270 nan 0.000 0.422 167 T N 0.209 114.717 114.554 -0.077 0.000 2.812 167 T HA -0.104 4.245 4.350 -0.002 0.000 0.264 167 T C 2.072 176.672 174.700 -0.168 0.000 1.042 167 T CA 1.649 63.696 62.100 -0.087 0.000 1.140 167 T CB -0.351 68.466 68.868 -0.084 0.000 0.870 167 T HN 0.554 nan 8.240 nan 0.000 0.445 168 T N -0.577 113.793 114.554 -0.306 0.000 3.035 168 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 168 T C 0.676 175.338 174.700 -0.064 0.000 1.109 168 T CA 0.576 62.485 62.100 -0.318 0.000 1.119 168 T CB -0.592 67.951 68.868 -0.541 0.000 0.900 168 T HN 0.552 nan 8.240 nan 0.000 0.503 169 Y N 2.294 122.562 120.300 -0.054 0.000 2.921 169 Y HA 0.576 5.125 4.550 -0.002 0.000 0.346 169 Y C 0.634 176.518 175.900 -0.026 0.000 1.182 169 Y CA -1.452 56.626 58.100 -0.036 0.000 1.319 169 Y CB 0.227 38.673 38.460 -0.023 0.000 1.403 169 Y HN 0.093 nan 8.280 nan 0.000 0.554 170 R N 0.000 120.574 120.500 0.123 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 170 R CA 0.000 56.136 56.100 0.060 0.000 0.921 170 R CB 0.000 30.331 30.300 0.051 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535