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 2aoe_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.314 177.300 0.023 0.000 1.155 101 P CA 0.000 63.122 63.100 0.037 0.000 0.800 101 P CB 0.000 31.725 31.700 0.042 0.000 0.726 102 Q N 0.740 120.557 119.800 0.028 0.000 2.348 102 Q HA 0.643 4.981 4.340 -0.004 0.000 0.265 102 Q C -0.957 175.065 176.000 0.036 0.000 0.998 102 Q CA -0.588 55.233 55.803 0.029 0.000 0.831 102 Q CB 0.909 29.668 28.738 0.035 0.000 1.251 102 Q HN 0.355 nan 8.270 nan 0.000 0.456 103 I N 3.998 124.585 120.570 0.028 0.000 2.355 103 I HA 0.257 4.425 4.170 -0.004 0.000 0.288 103 I C 0.494 176.627 176.117 0.027 0.000 0.999 103 I CA -0.642 60.677 61.300 0.031 0.000 1.163 103 I CB 1.716 39.726 38.000 0.016 0.000 1.316 103 I HN 0.650 nan 8.210 nan 0.000 0.454 104 T N 3.578 118.169 114.554 0.061 0.000 2.788 104 T HA 0.471 4.819 4.350 -0.004 0.000 0.280 104 T C 0.451 175.134 174.700 -0.028 0.000 0.984 104 T CA -0.544 61.582 62.100 0.043 0.000 0.972 104 T CB 1.343 70.345 68.868 0.222 0.000 1.039 104 T HN 0.480 nan 8.240 nan 0.000 0.530 105 L N -0.427 120.659 121.223 -0.229 0.000 3.066 105 L HA 0.334 4.672 4.340 -0.004 0.000 0.265 105 L C 0.944 177.656 176.870 -0.263 0.000 1.232 105 L CA -0.550 54.150 54.840 -0.233 0.000 1.031 105 L CB -0.120 41.779 42.059 -0.266 0.000 1.379 105 L HN 0.757 nan 8.230 nan 0.000 0.563 106 W N 0.767 122.062 121.300 -0.008 0.000 2.425 106 W HA -0.005 4.653 4.660 -0.003 0.000 0.277 106 W C 1.177 177.691 176.519 -0.009 0.000 1.231 106 W CA 0.343 57.683 57.345 -0.009 0.000 1.248 106 W CB 0.140 29.596 29.460 -0.006 0.000 1.117 106 W HN -0.066 nan 8.180 nan 0.000 0.568 107 K N 0.365 120.872 120.400 0.178 0.000 2.306 107 K HA 0.409 4.726 4.320 -0.004 0.000 0.236 107 K C -0.064 176.561 176.600 0.041 0.000 1.013 107 K CA -1.161 55.184 56.287 0.097 0.000 0.857 107 K CB 1.481 34.037 32.500 0.093 0.000 1.214 107 K HN -0.289 nan 8.250 nan 0.000 0.449 108 R N 2.084 122.599 120.500 0.025 0.000 2.570 108 R HA 0.036 4.374 4.340 -0.004 0.000 0.277 108 R C -1.940 174.364 176.300 0.007 0.000 1.039 108 R CA -1.073 55.030 56.100 0.005 0.000 1.065 108 R CB -0.062 30.239 30.300 0.003 0.000 0.964 108 R HN 0.264 nan 8.270 nan 0.000 0.428 109 P HA 0.057 nan 4.420 nan 0.000 0.244 109 P C -0.716 176.584 177.300 0.001 0.000 1.769 109 P CA 0.222 63.322 63.100 -0.001 0.000 1.102 109 P CB 0.113 31.805 31.700 -0.013 0.000 1.937 110 L N 3.123 124.350 121.223 0.007 0.000 2.292 110 L HA 0.440 4.777 4.340 -0.004 0.000 0.284 110 L C 0.903 177.779 176.870 0.011 0.000 1.065 110 L CA -0.759 54.085 54.840 0.007 0.000 0.806 110 L CB 1.535 43.598 42.059 0.008 0.000 1.175 110 L HN 0.117 nan 8.230 nan 0.000 0.431 111 V N -0.496 119.424 119.914 0.009 0.000 3.074 111 V HA 0.614 4.732 4.120 -0.004 0.000 0.314 111 V C -0.064 176.038 176.094 0.013 0.000 1.117 111 V CA -0.643 61.666 62.300 0.014 0.000 1.014 111 V CB 1.926 33.760 31.823 0.018 0.000 1.057 111 V HN 0.625 nan 8.190 nan 0.000 0.438 112 T N 3.914 118.478 114.554 0.016 0.000 2.856 112 T HA 0.673 5.020 4.350 -0.004 0.000 0.292 112 T C 0.006 174.715 174.700 0.015 0.000 0.980 112 T CA 0.100 62.208 62.100 0.012 0.000 1.091 112 T CB 0.586 69.461 68.868 0.012 0.000 0.936 112 T HN 0.922 nan 8.240 nan 0.000 0.503 113 I N -0.217 120.358 120.570 0.009 0.000 2.910 113 I HA 0.800 4.967 4.170 -0.004 0.000 0.310 113 I C -0.602 175.517 176.117 0.003 0.000 1.043 113 I CA -1.254 60.051 61.300 0.009 0.000 1.053 113 I CB 2.094 40.097 38.000 0.005 0.000 1.242 113 I HN 0.368 nan 8.210 nan 0.000 0.452 114 K N 4.657 125.058 120.400 0.002 0.000 2.507 114 K HA 0.682 5.000 4.320 -0.004 0.000 0.252 114 K C -1.906 174.689 176.600 -0.008 0.000 0.943 114 K CA -0.635 55.650 56.287 -0.004 0.000 0.808 114 K CB 2.142 34.640 32.500 -0.002 0.000 1.142 114 K HN 0.828 nan 8.250 nan 0.000 0.426 115 I N 2.755 123.315 120.570 -0.017 0.000 2.644 115 I HA 0.372 4.539 4.170 -0.004 0.000 0.291 115 I C 0.349 176.445 176.117 -0.036 0.000 1.180 115 I CA 0.058 61.342 61.300 -0.027 0.000 1.040 115 I CB 1.835 39.815 38.000 -0.034 0.000 1.255 115 I HN 0.881 nan 8.210 nan 0.000 0.422 116 G N 4.536 113.313 108.800 -0.039 0.000 2.225 116 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.267 116 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.267 116 G C 1.061 175.944 174.900 -0.028 0.000 1.024 116 G CA 0.561 45.636 45.100 -0.040 0.000 0.784 116 G HN 2.080 nan 8.290 nan 0.000 0.507 117 G N -2.037 106.750 108.800 -0.021 0.000 2.184 117 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.264 117 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.264 117 G C 0.249 175.140 174.900 -0.015 0.000 0.975 117 G CA 1.141 46.231 45.100 -0.016 0.000 0.642 117 G HN 1.192 nan 8.290 nan 0.000 0.536 118 Q N -0.249 119.540 119.800 -0.019 0.000 2.282 118 Q HA 0.681 5.019 4.340 -0.004 0.000 0.260 118 Q C 0.145 176.136 176.000 -0.015 0.000 0.964 118 Q CA -0.701 55.091 55.803 -0.018 0.000 0.880 118 Q CB 1.856 30.580 28.738 -0.024 0.000 1.286 118 Q HN 0.347 nan 8.270 nan 0.000 0.445 119 L N 2.563 123.779 121.223 -0.011 0.000 2.326 119 L HA 0.456 4.794 4.340 -0.004 0.000 0.278 119 L C -0.063 176.801 176.870 -0.009 0.000 1.092 119 L CA -0.086 54.749 54.840 -0.008 0.000 0.810 119 L CB 0.618 42.674 42.059 -0.005 0.000 1.153 119 L HN 0.467 nan 8.230 nan 0.000 0.439 120 K N 1.874 122.269 120.400 -0.008 0.000 2.480 120 K HA 0.411 4.728 4.320 -0.004 0.000 0.258 120 K C -1.208 175.390 176.600 -0.004 0.000 0.990 120 K CA -0.888 55.394 56.287 -0.009 0.000 0.857 120 K CB 2.678 35.169 32.500 -0.014 0.000 1.384 120 K HN 0.455 nan 8.250 nan 0.000 0.446 121 E N 0.772 120.970 120.200 -0.004 0.000 2.231 121 E HA 0.596 4.944 4.350 -0.004 0.000 0.277 121 E C -1.560 175.038 176.600 -0.004 0.000 0.999 121 E CA -0.613 55.786 56.400 -0.002 0.000 0.827 121 E CB 1.446 31.146 29.700 -0.001 0.000 1.101 121 E HN 0.616 nan 8.360 nan 0.000 0.393 122 A N 3.679 126.498 122.820 -0.002 0.000 2.556 122 A HA 0.517 4.834 4.320 -0.004 0.000 0.294 122 A C -1.798 175.784 177.584 -0.004 0.000 1.091 122 A CA -0.773 51.262 52.037 -0.004 0.000 0.704 122 A CB 1.374 20.372 19.000 -0.004 0.000 1.300 122 A HN 0.549 nan 8.150 nan 0.000 0.406 123 L N 1.336 122.555 121.223 -0.007 0.000 2.275 123 L HA 0.547 4.885 4.340 -0.004 0.000 0.288 123 L C -0.659 176.204 176.870 -0.011 0.000 1.046 123 L CA -0.293 54.542 54.840 -0.009 0.000 0.805 123 L CB 0.792 42.844 42.059 -0.012 0.000 1.193 123 L HN 0.589 nan 8.230 nan 0.000 0.426 124 L N 4.949 126.164 121.223 -0.012 0.000 2.369 124 L HA 0.252 4.589 4.340 -0.004 0.000 0.279 124 L C -0.384 176.473 176.870 -0.020 0.000 1.108 124 L CA 0.055 54.885 54.840 -0.016 0.000 0.852 124 L CB 0.240 42.288 42.059 -0.018 0.000 1.169 124 L HN 0.580 nan 8.230 nan 0.000 0.452 125 D N 1.968 122.356 120.400 -0.019 0.000 2.420 125 D HA 0.095 4.733 4.640 -0.004 0.000 0.255 125 D C 1.185 177.472 176.300 -0.021 0.000 1.185 125 D CA -0.371 53.615 54.000 -0.023 0.000 0.904 125 D CB 1.380 42.167 40.800 -0.021 0.000 1.102 125 D HN 0.590 nan 8.370 nan 0.000 0.534 126 T N -0.366 114.174 114.554 -0.023 0.000 3.007 126 T HA -0.011 4.336 4.350 -0.004 0.000 0.270 126 T C 1.666 176.354 174.700 -0.019 0.000 1.107 126 T CA 0.759 62.848 62.100 -0.019 0.000 1.118 126 T CB 0.036 68.893 68.868 -0.017 0.000 0.889 126 T HN 0.293 nan 8.240 nan 0.000 0.506 127 G N 0.522 109.307 108.800 -0.025 0.000 3.088 127 G HA2 0.512 4.470 3.960 -0.004 0.000 0.212 127 G HA3 0.512 4.470 3.960 -0.004 0.000 0.212 127 G C 0.361 175.246 174.900 -0.025 0.000 1.173 127 G CA -0.001 45.083 45.100 -0.027 0.000 0.779 127 G HN 0.820 nan 8.290 nan 0.000 0.540 128 A N 0.305 123.113 122.820 -0.020 0.000 2.287 128 A HA 0.543 4.860 4.320 -0.004 0.000 0.317 128 A C 0.625 178.204 177.584 -0.008 0.000 1.220 128 A CA -0.514 51.513 52.037 -0.017 0.000 0.835 128 A CB 0.983 19.973 19.000 -0.016 0.000 1.180 128 A HN 0.033 nan 8.150 nan 0.000 0.500 129 D N 0.918 121.315 120.400 -0.004 0.000 2.144 129 D HA -0.050 4.588 4.640 -0.004 0.000 0.199 129 D C -0.010 176.296 176.300 0.009 0.000 0.984 129 D CA 1.594 55.597 54.000 0.004 0.000 0.834 129 D CB 0.263 41.070 40.800 0.010 0.000 0.955 129 D HN 0.636 nan 8.370 nan 0.000 0.465 130 D N -0.673 119.733 120.400 0.009 0.000 2.423 130 D HA 0.250 4.888 4.640 -0.004 0.000 0.235 130 D C -0.383 175.924 176.300 0.012 0.000 1.011 130 D CA -0.368 53.641 54.000 0.016 0.000 0.963 130 D CB 1.673 42.487 40.800 0.024 0.000 1.349 130 D HN -0.269 nan 8.370 nan 0.000 0.508 131 T N 0.609 115.174 114.554 0.018 0.000 2.771 131 T HA 0.456 4.804 4.350 -0.004 0.000 0.291 131 T C -0.105 174.605 174.700 0.018 0.000 0.954 131 T CA -0.452 61.656 62.100 0.014 0.000 1.045 131 T CB 0.877 69.756 68.868 0.017 0.000 0.917 131 T HN 0.059 nan 8.240 nan 0.000 0.484 132 V N 4.980 124.899 119.914 0.008 0.000 2.577 132 V HA 0.593 4.711 4.120 -0.004 0.000 0.303 132 V C -0.383 175.710 176.094 -0.002 0.000 1.042 132 V CA -0.806 61.498 62.300 0.007 0.000 0.872 132 V CB 1.732 33.555 31.823 0.001 0.000 0.998 132 V HN 0.792 nan 8.190 nan 0.000 0.423 133 I N 2.865 123.432 120.570 -0.005 0.000 2.785 133 I HA 0.439 4.606 4.170 -0.004 0.000 0.302 133 I C 0.441 176.544 176.117 -0.023 0.000 1.069 133 I CA -0.585 60.706 61.300 -0.016 0.000 1.045 133 I CB 2.403 40.389 38.000 -0.023 0.000 1.236 133 I HN 0.885 nan 8.210 nan 0.000 0.429 134 E N 3.489 123.673 120.200 -0.027 0.000 2.425 134 E HA -0.005 4.342 4.350 -0.004 0.000 0.258 134 E C -0.397 176.178 176.600 -0.041 0.000 1.151 134 E CA -0.578 55.804 56.400 -0.030 0.000 0.958 134 E CB 0.476 30.160 29.700 -0.027 0.000 0.968 134 E HN 0.395 nan 8.360 nan 0.000 0.451 135 E N 1.976 122.151 120.200 -0.043 0.000 2.558 135 E HA 0.003 4.350 4.350 -0.004 0.000 0.255 135 E C -0.431 176.135 176.600 -0.058 0.000 0.968 135 E CA 0.766 57.134 56.400 -0.053 0.000 0.939 135 E CB 0.087 29.758 29.700 -0.047 0.000 0.921 135 E HN 0.558 nan 8.360 nan 0.000 0.477 136 M N 1.565 121.118 119.600 -0.077 0.000 2.732 136 M HA 0.393 4.871 4.480 -0.004 0.000 0.272 136 M C -1.084 175.144 176.300 -0.120 0.000 1.203 136 M CA -0.931 54.318 55.300 -0.086 0.000 0.841 136 M CB 1.652 34.197 32.600 -0.090 0.000 1.685 136 M HN 0.236 nan 8.290 nan 0.000 0.492 137 S N 1.152 116.787 115.700 -0.110 0.000 2.525 137 S HA 0.814 5.281 4.470 -0.004 0.000 0.278 137 S C -1.030 173.448 174.600 -0.204 0.000 1.234 137 S CA -0.624 57.500 58.200 -0.126 0.000 1.058 137 S CB 0.463 63.627 63.200 -0.060 0.000 0.983 137 S HN 0.614 nan 8.310 nan 0.000 0.495 138 L N 5.176 126.197 121.223 -0.337 0.000 2.354 138 L HA 0.612 4.950 4.340 -0.004 0.000 0.264 138 L C -2.045 174.704 176.870 -0.201 0.000 1.008 138 L CA -2.225 52.364 54.840 -0.419 0.000 0.819 138 L CB 2.345 43.838 42.059 -0.944 0.000 1.339 138 L HN 0.548 nan 8.230 nan 0.000 0.420 139 P HA 0.414 nan 4.420 nan 0.000 0.276 139 P C -0.029 177.376 177.300 0.175 0.000 1.244 139 P CA 0.201 63.331 63.100 0.050 0.000 0.801 139 P CB 1.235 32.953 31.700 0.031 0.000 1.006 140 G N 0.785 109.697 108.800 0.186 0.000 2.728 140 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.294 140 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.294 140 G C -0.751 174.312 174.900 0.271 0.000 1.342 140 G CA -0.812 44.409 45.100 0.202 0.000 0.866 140 G HN 0.707 nan 8.290 nan 0.000 0.534 141 R N -0.265 120.335 120.500 0.165 0.000 2.560 141 R HA 0.560 4.898 4.340 -0.004 0.000 0.270 141 R C 0.444 176.766 176.300 0.037 0.000 1.074 141 R CA 0.113 56.260 56.100 0.077 0.000 1.140 141 R CB 0.793 31.071 30.300 -0.037 0.000 1.073 141 R HN 0.722 nan 8.270 nan 0.000 0.527 142 W N 0.999 122.133 121.300 -0.276 0.000 2.820 142 W HA 0.536 5.193 4.660 -0.005 0.000 0.350 142 W C -1.185 175.181 176.519 -0.254 0.000 1.116 142 W CA -1.142 55.906 57.345 -0.495 0.000 1.146 142 W CB 0.627 29.532 29.460 -0.925 0.000 1.433 142 W HN 0.519 nan 8.180 nan 0.000 0.561 143 K N 1.419 121.816 120.400 -0.005 0.000 2.395 143 K HA 0.658 4.976 4.320 -0.004 0.000 0.247 143 K C -2.842 173.857 176.600 0.167 0.000 0.973 143 K CA -1.897 54.348 56.287 -0.070 0.000 0.828 143 K CB 2.475 34.941 32.500 -0.057 0.000 1.272 143 K HN 0.048 nan 8.250 nan 0.000 0.439 144 P HA 0.233 nan 4.420 nan 0.000 0.282 144 P C -1.455 175.919 177.300 0.123 0.000 1.249 144 P CA -0.425 62.799 63.100 0.206 0.000 0.806 144 P CB 1.238 33.009 31.700 0.117 0.000 0.984 145 K N 2.103 122.580 120.400 0.128 0.000 2.542 145 K HA 0.502 4.819 4.320 -0.004 0.000 0.259 145 K C -1.019 175.641 176.600 0.099 0.000 0.932 145 K CA -0.660 55.684 56.287 0.093 0.000 0.820 145 K CB 1.865 34.415 32.500 0.084 0.000 1.345 145 K HN 0.424 nan 8.250 nan 0.000 0.432 146 M N 5.559 125.221 119.600 0.103 0.000 2.268 146 M HA 0.466 4.944 4.480 -0.004 0.000 0.344 146 M C -0.344 176.081 176.300 0.209 0.000 1.106 146 M CA -0.942 54.450 55.300 0.153 0.000 1.010 146 M CB 1.252 33.927 32.600 0.124 0.000 1.649 146 M HN 0.563 nan 8.290 nan 0.000 0.443 147 I N -0.656 120.046 120.570 0.220 0.000 2.785 147 I HA 0.984 5.152 4.170 -0.004 0.000 0.302 147 I C -0.341 175.781 176.117 0.009 0.000 1.069 147 I CA -0.838 60.546 61.300 0.140 0.000 1.045 147 I CB 2.276 40.306 38.000 0.050 0.000 1.236 147 I HN 0.646 nan 8.210 nan 0.000 0.429 148 G N 1.844 110.496 108.800 -0.247 0.000 2.448 148 G HA2 0.759 4.716 3.960 -0.004 0.000 0.324 148 G HA3 0.759 4.716 3.960 -0.004 0.000 0.324 148 G C -0.686 173.985 174.900 -0.383 0.000 1.203 148 G CA -0.569 44.081 45.100 -0.749 0.000 0.954 148 G HN 1.105 nan 8.290 nan 0.000 0.480 149 G N -0.094 108.483 108.800 -0.371 0.000 3.021 149 G HA2 0.422 4.380 3.960 -0.004 0.000 0.290 149 G HA3 0.422 4.380 3.960 -0.004 0.000 0.290 149 G C 0.481 175.269 174.900 -0.188 0.000 1.291 149 G CA -0.480 44.495 45.100 -0.209 0.000 0.834 149 G HN 0.541 nan 8.290 nan 0.000 0.564 150 I N 0.638 121.137 120.570 -0.118 0.000 2.361 150 I HA 0.059 4.227 4.170 -0.004 0.000 0.251 150 I C 2.398 178.466 176.117 -0.082 0.000 1.133 150 I CA 2.127 63.373 61.300 -0.089 0.000 1.413 150 I CB 0.064 38.027 38.000 -0.062 0.000 1.073 150 I HN 0.484 nan 8.210 nan 0.000 0.424 151 G N -0.920 107.830 108.800 -0.083 0.000 3.088 151 G HA2 0.510 4.467 3.960 -0.004 0.000 0.217 151 G HA3 0.510 4.467 3.960 -0.004 0.000 0.217 151 G C 0.655 175.522 174.900 -0.055 0.000 1.159 151 G CA 0.444 45.511 45.100 -0.056 0.000 0.760 151 G HN 0.730 nan 8.290 nan 0.000 0.550 152 G N -0.939 107.787 108.800 -0.123 0.000 2.293 152 G HA2 0.184 4.141 3.960 -0.004 0.000 0.282 152 G HA3 0.184 4.141 3.960 -0.004 0.000 0.282 152 G C -1.247 173.490 174.900 -0.271 0.000 1.299 152 G CA -1.131 43.906 45.100 -0.105 0.000 1.018 152 G HN 0.126 nan 8.290 nan 0.000 0.478 153 F N 0.795 120.746 119.950 0.003 0.000 2.425 153 F HA 0.802 5.328 4.527 -0.001 0.000 0.331 153 F C 1.060 176.863 175.800 0.005 0.000 1.085 153 F CA -0.314 57.688 58.000 0.005 0.000 1.028 153 F CB 1.761 40.765 39.000 0.007 0.000 1.177 153 F HN 0.610 nan 8.300 nan 0.000 0.487 154 I N -1.057 119.614 120.570 0.168 0.000 2.934 154 I HA 0.563 4.730 4.170 -0.004 0.000 0.306 154 I C -1.351 174.834 176.117 0.114 0.000 1.110 154 I CA -1.214 60.149 61.300 0.106 0.000 1.019 154 I CB 2.292 40.318 38.000 0.043 0.000 1.227 154 I HN 0.382 nan 8.210 nan 0.000 0.434 155 K N 3.518 123.966 120.400 0.081 0.000 2.205 155 K HA 0.619 4.936 4.320 -0.004 0.000 0.279 155 K C -0.516 176.105 176.600 0.036 0.000 1.027 155 K CA -0.631 55.699 56.287 0.071 0.000 0.932 155 K CB 2.025 34.566 32.500 0.069 0.000 1.032 155 K HN 0.598 nan 8.250 nan 0.000 0.466 156 V N -0.310 119.627 119.914 0.038 0.000 3.141 156 V HA 0.565 4.683 4.120 -0.004 0.000 0.312 156 V C -0.770 175.305 176.094 -0.032 0.000 1.157 156 V CA -1.373 60.921 62.300 -0.010 0.000 1.041 156 V CB 1.897 33.728 31.823 0.013 0.000 1.071 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.545 121.958 120.500 -0.146 0.000 2.255 157 R HA 0.464 4.802 4.340 -0.004 0.000 0.326 157 R C -0.657 175.619 176.300 -0.040 0.000 0.986 157 R CA -0.389 55.558 56.100 -0.255 0.000 0.847 157 R CB 1.674 31.468 30.300 -0.843 0.000 1.111 157 R HN 0.885 nan 8.270 nan 0.000 0.452 158 Q N 3.416 123.247 119.800 0.051 0.000 2.303 158 Q HA 0.194 4.532 4.340 -0.004 0.000 0.257 158 Q C -1.430 174.540 176.000 -0.050 0.000 0.941 158 Q CA -0.442 55.393 55.803 0.053 0.000 0.931 158 Q CB 0.713 29.497 28.738 0.076 0.000 1.215 158 Q HN 0.503 nan 8.270 nan 0.000 0.437 159 Y N 2.658 123.026 120.300 0.113 0.000 2.328 159 Y HA 0.297 4.845 4.550 -0.003 0.000 0.337 159 Y C -0.298 175.644 175.900 0.070 0.000 0.966 159 Y CA -0.891 57.271 58.100 0.104 0.000 1.136 159 Y CB 1.382 39.888 38.460 0.077 0.000 1.170 159 Y HN 0.586 nan 8.280 nan 0.000 0.470 160 D N 2.816 123.326 120.400 0.184 0.000 2.253 160 D HA 0.163 4.801 4.640 -0.004 0.000 0.249 160 D C -0.072 176.296 176.300 0.113 0.000 1.049 160 D CA -0.088 53.984 54.000 0.120 0.000 0.929 160 D CB 1.040 41.887 40.800 0.078 0.000 1.176 160 D HN 0.455 nan 8.370 nan 0.000 0.437 161 Q N 0.120 119.968 119.800 0.080 0.000 2.468 161 Q HA -0.161 4.176 4.340 -0.004 0.000 0.289 161 Q C -0.626 175.410 176.000 0.060 0.000 1.299 161 Q CA 0.590 56.430 55.803 0.062 0.000 0.838 161 Q CB -1.115 27.656 28.738 0.055 0.000 1.195 161 Q HN 0.427 nan 8.270 nan 0.000 0.456 162 I N 1.033 121.640 120.570 0.061 0.000 2.365 162 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 162 I C 1.250 177.382 176.117 0.025 0.000 1.004 162 I CA -0.789 60.535 61.300 0.039 0.000 1.311 162 I CB 0.900 38.920 38.000 0.034 0.000 1.401 162 I HN 0.105 nan 8.210 nan 0.000 0.491 163 I N 7.135 127.714 120.570 0.015 0.000 2.416 163 I HA 0.311 4.478 4.170 -0.004 0.000 0.288 163 I C 0.089 176.209 176.117 0.005 0.000 1.051 163 I CA 0.113 61.420 61.300 0.012 0.000 1.375 163 I CB 0.785 38.791 38.000 0.009 0.000 1.407 163 I HN 0.434 nan 8.210 nan 0.000 0.516 164 I N 6.078 126.655 120.570 0.011 0.000 2.607 164 I HA 0.340 4.508 4.170 -0.004 0.000 0.290 164 I C -0.951 175.177 176.117 0.020 0.000 1.129 164 I CA -0.368 60.938 61.300 0.010 0.000 1.042 164 I CB 1.898 39.903 38.000 0.009 0.000 1.242 164 I HN 0.582 nan 8.210 nan 0.000 0.421 165 E N 7.416 127.626 120.200 0.018 0.000 2.175 165 E HA 0.530 4.878 4.350 -0.004 0.000 0.278 165 E C -1.157 175.466 176.600 0.038 0.000 0.969 165 E CA -0.590 55.828 56.400 0.030 0.000 0.796 165 E CB 2.325 32.035 29.700 0.018 0.000 1.104 165 E HN 0.447 nan 8.360 nan 0.000 0.395 166 I N 2.345 122.955 120.570 0.066 0.000 2.448 166 I HA 0.281 4.449 4.170 -0.004 0.000 0.281 166 I C 0.215 176.395 176.117 0.106 0.000 1.027 166 I CA -0.384 60.954 61.300 0.063 0.000 1.111 166 I CB 1.631 39.657 38.000 0.044 0.000 1.236 166 I HN 0.731 nan 8.210 nan 0.000 0.452 167 A N 4.694 127.563 122.820 0.082 0.000 2.783 167 A HA -0.107 4.211 4.320 -0.004 0.000 0.292 167 A C 1.494 179.176 177.584 0.163 0.000 1.495 167 A CA 1.052 53.154 52.037 0.109 0.000 0.787 167 A CB -1.875 17.190 19.000 0.109 0.000 1.017 167 A HN 1.876 nan 8.150 nan 0.000 0.516 168 G N -2.529 106.322 108.800 0.086 0.000 2.179 168 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.260 168 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.260 168 G C -0.052 174.789 174.900 -0.099 0.000 0.977 168 G CA 0.683 45.781 45.100 -0.004 0.000 0.641 168 G HN 1.535 nan 8.290 nan 0.000 0.533 169 H N 0.116 119.187 119.070 0.003 0.000 2.467 169 H HA 0.472 5.026 4.556 -0.004 0.000 0.326 169 H C 0.184 175.514 175.328 0.003 0.000 1.094 169 H CA -0.464 55.586 56.048 0.004 0.000 1.253 169 H CB 1.836 31.601 29.762 0.004 0.000 1.439 169 H HN 0.127 nan 8.280 nan 0.000 0.479 170 K N 1.876 122.325 120.400 0.083 0.000 2.276 170 K HA 0.474 4.791 4.320 -0.004 0.000 0.283 170 K C -1.066 175.571 176.600 0.062 0.000 1.044 170 K CA -0.392 55.926 56.287 0.052 0.000 0.944 170 K CB 0.648 33.163 32.500 0.025 0.000 1.012 170 K HN 0.728 nan 8.250 nan 0.000 0.472 171 A N 4.625 127.473 122.820 0.047 0.000 2.454 171 A HA 0.782 5.099 4.320 -0.004 0.000 0.302 171 A C -1.207 176.394 177.584 0.030 0.000 1.079 171 A CA -0.854 51.206 52.037 0.038 0.000 0.731 171 A CB 0.879 19.900 19.000 0.036 0.000 1.299 171 A HN 0.675 nan 8.150 nan 0.000 0.413 172 I N 1.344 121.931 120.570 0.029 0.000 2.497 172 I HA 0.641 4.809 4.170 -0.004 0.000 0.284 172 I C 0.362 176.497 176.117 0.032 0.000 1.060 172 I CA -0.178 61.139 61.300 0.028 0.000 1.071 172 I CB 1.950 39.965 38.000 0.026 0.000 1.216 172 I HN 0.969 nan 8.210 nan 0.000 0.442 173 G N 3.236 112.058 108.800 0.037 0.000 2.490 173 G HA2 0.347 4.305 3.960 -0.004 0.000 0.308 173 G HA3 0.347 4.305 3.960 -0.004 0.000 0.308 173 G C -1.278 173.655 174.900 0.055 0.000 1.286 173 G CA -0.458 44.667 45.100 0.041 0.000 0.825 173 G HN 0.272 nan 8.290 nan 0.000 0.479 174 T N 0.474 115.062 114.554 0.057 0.000 2.832 174 T HA 0.512 4.860 4.350 -0.004 0.000 0.296 174 T C -0.207 174.538 174.700 0.076 0.000 0.968 174 T CA 0.056 62.201 62.100 0.076 0.000 1.107 174 T CB 1.197 70.105 68.868 0.066 0.000 0.916 174 T HN 0.525 nan 8.240 nan 0.000 0.517 175 V N 5.312 125.291 119.914 0.109 0.000 2.540 175 V HA 0.445 4.563 4.120 -0.004 0.000 0.302 175 V C -0.187 175.995 176.094 0.146 0.000 1.035 175 V CA -0.918 61.439 62.300 0.095 0.000 0.873 175 V CB 1.661 33.520 31.823 0.060 0.000 0.992 175 V HN 0.715 nan 8.190 nan 0.000 0.428 176 L N 4.909 126.191 121.223 0.099 0.000 2.307 176 L HA 0.705 5.043 4.340 -0.004 0.000 0.282 176 L C -0.640 176.273 176.870 0.071 0.000 1.051 176 L CA -0.785 54.112 54.840 0.095 0.000 0.804 176 L CB 1.758 43.852 42.059 0.059 0.000 1.197 176 L HN 0.327 nan 8.230 nan 0.000 0.431 177 V N 1.874 121.832 119.914 0.072 0.000 2.487 177 V HA 0.942 5.060 4.120 -0.004 0.000 0.298 177 V C 0.327 176.401 176.094 -0.033 0.000 1.028 177 V CA -0.219 62.093 62.300 0.020 0.000 0.860 177 V CB 1.321 33.168 31.823 0.040 0.000 0.991 177 V HN 1.026 nan 8.190 nan 0.000 0.427 178 G N 5.218 113.997 108.800 -0.034 0.000 2.321 178 G HA2 0.425 4.383 3.960 -0.004 0.000 0.296 178 G HA3 0.425 4.383 3.960 -0.004 0.000 0.296 178 G C -3.288 171.594 174.900 -0.029 0.000 1.287 178 G CA -0.594 44.481 45.100 -0.042 0.000 0.846 178 G HN 0.408 nan 8.290 nan 0.000 0.508 179 P HA 0.247 nan 4.420 nan 0.000 0.252 179 P C -0.174 177.116 177.300 -0.017 0.000 1.727 179 P CA 0.416 63.505 63.100 -0.019 0.000 1.134 179 P CB 0.357 32.049 31.700 -0.014 0.000 1.876 180 T N 2.748 117.291 114.554 -0.018 0.000 2.859 180 T HA 0.440 4.787 4.350 -0.004 0.000 0.281 180 T C -1.593 173.096 174.700 -0.018 0.000 1.005 180 T CA -2.325 59.764 62.100 -0.019 0.000 1.025 180 T CB 1.004 69.862 68.868 -0.018 0.000 0.977 180 T HN -0.033 nan 8.240 nan 0.000 0.458 181 P HA 0.262 nan 4.420 nan 0.000 0.226 181 P C -0.356 176.934 177.300 -0.016 0.000 1.153 181 P CA 0.346 63.436 63.100 -0.017 0.000 0.777 181 P CB 0.213 31.901 31.700 -0.019 0.000 0.794 182 A N -1.053 121.757 122.820 -0.017 0.000 2.589 182 A HA 0.460 4.777 4.320 -0.004 0.000 0.296 182 A C -1.050 176.525 177.584 -0.015 0.000 1.062 182 A CA -0.751 51.277 52.037 -0.015 0.000 0.686 182 A CB 0.701 19.692 19.000 -0.015 0.000 1.282 182 A HN -0.212 nan 8.150 nan 0.000 0.404 183 N N 1.506 120.198 118.700 -0.014 0.000 2.468 183 N HA 0.383 5.120 4.740 -0.004 0.000 0.265 183 N C -0.316 175.188 175.510 -0.011 0.000 1.199 183 N CA 0.426 53.469 53.050 -0.013 0.000 0.928 183 N CB 0.459 38.939 38.487 -0.012 0.000 1.059 183 N HN 0.712 nan 8.380 nan 0.000 0.467 184 I N -0.817 119.747 120.570 -0.010 0.000 2.498 184 I HA 0.482 4.650 4.170 -0.004 0.000 0.290 184 I C -0.800 175.314 176.117 -0.006 0.000 1.032 184 I CA -0.967 60.327 61.300 -0.010 0.000 1.073 184 I CB 1.670 39.662 38.000 -0.014 0.000 1.251 184 I HN 0.045 nan 8.210 nan 0.000 0.426 185 I N 5.512 126.078 120.570 -0.007 0.000 2.297 185 I HA 0.475 4.642 4.170 -0.004 0.000 0.291 185 I C 0.931 177.044 176.117 -0.006 0.000 1.033 185 I CA 0.057 61.355 61.300 -0.004 0.000 1.253 185 I CB 0.605 38.602 38.000 -0.005 0.000 1.396 185 I HN 0.882 nan 8.210 nan 0.000 0.476 186 G N 5.693 114.492 108.800 -0.002 0.000 2.557 186 G HA2 0.391 4.349 3.960 -0.004 0.000 0.302 186 G HA3 0.391 4.349 3.960 -0.004 0.000 0.302 186 G C 0.838 175.737 174.900 -0.002 0.000 1.311 186 G CA -0.537 44.561 45.100 -0.003 0.000 1.030 186 G HN 0.563 nan 8.290 nan 0.000 0.509 187 R N 0.095 120.595 120.500 -0.001 0.000 2.152 187 R HA -0.120 4.217 4.340 -0.004 0.000 0.232 187 R C 2.387 178.689 176.300 0.003 0.000 1.117 187 R CA 1.315 57.414 56.100 -0.001 0.000 0.981 187 R CB -0.132 30.168 30.300 0.000 0.000 0.870 187 R HN 0.701 nan 8.270 nan 0.000 0.451 188 N N 1.229 119.934 118.700 0.008 0.000 2.205 188 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 188 N C 1.514 177.031 175.510 0.011 0.000 1.015 188 N CA 1.491 54.549 53.050 0.012 0.000 0.862 188 N CB -0.266 38.233 38.487 0.019 0.000 0.986 188 N HN 0.298 nan 8.380 nan 0.000 0.429 189 L N -0.323 120.905 121.223 0.009 0.000 2.515 189 L HA 0.237 4.574 4.340 -0.004 0.000 0.223 189 L C 2.358 179.226 176.870 -0.004 0.000 1.079 189 L CA -0.032 54.812 54.840 0.008 0.000 0.857 189 L CB -0.106 41.960 42.059 0.011 0.000 1.050 189 L HN -0.020 nan 8.230 nan 0.000 0.476 190 L N 0.250 121.467 121.223 -0.010 0.000 2.083 190 L HA -0.178 4.159 4.340 -0.004 0.000 0.209 190 L C 2.818 179.673 176.870 -0.025 0.000 1.083 190 L CA 1.941 56.767 54.840 -0.023 0.000 0.752 190 L CB -0.960 41.086 42.059 -0.022 0.000 0.899 190 L HN 0.432 nan 8.230 nan 0.000 0.433 191 T N -3.491 111.056 114.554 -0.012 0.000 2.821 191 T HA -0.218 4.129 4.350 -0.004 0.000 0.267 191 T C 1.769 176.464 174.700 -0.007 0.000 1.046 191 T CA 0.923 63.017 62.100 -0.009 0.000 1.139 191 T CB -0.288 68.579 68.868 -0.002 0.000 0.871 191 T HN 0.370 nan 8.240 nan 0.000 0.454 192 Q N 0.936 120.736 119.800 -0.001 0.000 2.226 192 Q HA 0.055 4.393 4.340 -0.004 0.000 0.204 192 Q C 2.296 178.301 176.000 0.008 0.000 0.975 192 Q CA 1.361 57.170 55.803 0.009 0.000 0.866 192 Q CB -0.424 28.325 28.738 0.018 0.000 0.915 192 Q HN 0.859 nan 8.270 nan 0.000 0.440 193 I N -4.219 116.337 120.570 -0.022 0.000 3.875 193 I HA 0.364 4.532 4.170 -0.004 0.000 0.329 193 I C 0.790 176.830 176.117 -0.128 0.000 1.295 193 I CA 0.474 61.728 61.300 -0.076 0.000 1.129 193 I CB 0.087 37.993 38.000 -0.155 0.000 1.008 193 I HN 0.120 nan 8.210 nan 0.000 0.413 194 G N 1.718 110.479 108.800 -0.063 0.000 2.160 194 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.244 194 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.244 194 G C 0.328 175.190 174.900 -0.063 0.000 1.022 194 G CA 0.028 45.098 45.100 -0.050 0.000 0.741 194 G HN 0.942 nan 8.290 nan 0.000 0.508 195 A N -0.006 122.772 122.820 -0.069 0.000 2.388 195 A HA 0.855 5.173 4.320 -0.004 0.000 0.257 195 A C 0.787 178.352 177.584 -0.031 0.000 1.095 195 A CA 1.054 53.056 52.037 -0.059 0.000 0.791 195 A CB 0.597 19.561 19.000 -0.060 0.000 1.029 195 A HN 1.856 nan 8.150 nan 0.000 0.489 196 T N -0.243 114.297 114.554 -0.023 0.000 2.896 196 T HA 0.650 4.997 4.350 -0.004 0.000 0.297 196 T C -0.588 174.115 174.700 0.005 0.000 1.108 196 T CA -0.714 61.381 62.100 -0.008 0.000 1.004 196 T CB 0.973 69.835 68.868 -0.010 0.000 1.159 196 T HN 0.474 nan 8.240 nan 0.000 0.499 197 L N 2.064 123.302 121.223 0.025 0.000 2.295 197 L HA 0.552 4.889 4.340 -0.004 0.000 0.285 197 L C -0.256 176.665 176.870 0.085 0.000 1.035 197 L CA -0.807 54.071 54.840 0.062 0.000 0.806 197 L CB 1.070 43.183 42.059 0.090 0.000 1.214 197 L HN 0.723 nan 8.230 nan 0.000 0.426 198 N N 4.183 122.951 118.700 0.112 0.000 2.249 198 N HA 0.617 5.354 4.740 -0.004 0.000 0.296 198 N C -1.289 174.339 175.510 0.198 0.000 1.051 198 N CA -0.300 52.790 53.050 0.066 0.000 0.815 198 N CB 2.785 41.282 38.487 0.016 0.000 1.487 198 N HN 0.351 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574