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 1fej_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM 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 0.000 177.299 177.300 -0.002 0.000 1.155 101 P CA 0.000 63.106 63.100 0.009 0.000 0.800 101 P CB 0.000 31.708 31.700 0.014 0.000 0.726 102 Q N 0.795 120.603 119.800 0.012 0.000 2.325 102 Q HA 0.668 4.823 4.340 -0.308 0.000 0.262 102 Q C -1.094 174.919 176.000 0.022 0.000 0.968 102 Q CA -0.627 55.185 55.803 0.015 0.000 0.877 102 Q CB 0.897 29.651 28.738 0.026 0.000 1.253 102 Q HN 0.381 nan 8.270 nan 0.000 0.448 103 I N 4.048 124.627 120.570 0.015 0.000 2.382 103 I HA 0.274 4.259 4.170 -0.308 0.000 0.286 103 I C 0.401 176.529 176.117 0.020 0.000 1.002 103 I CA -0.776 60.536 61.300 0.019 0.000 1.135 103 I CB 1.833 39.834 38.000 0.001 0.000 1.288 103 I HN 0.699 nan 8.210 nan 0.000 0.448 104 T N 3.471 118.056 114.554 0.052 0.000 2.816 104 T HA 0.463 4.629 4.350 -0.308 0.000 0.282 104 T C 0.523 175.197 174.700 -0.042 0.000 0.993 104 T CA -0.595 61.528 62.100 0.037 0.000 0.994 104 T CB 1.285 70.280 68.868 0.211 0.000 1.025 104 T HN 0.484 nan 8.240 nan 0.000 0.529 105 L N -0.241 120.842 121.223 -0.235 0.000 2.818 105 L HA 0.317 4.472 4.340 -0.308 0.000 0.243 105 L C 1.103 177.806 176.870 -0.279 0.000 1.185 105 L CA -0.531 54.158 54.840 -0.252 0.000 0.988 105 L CB -0.279 41.610 42.059 -0.284 0.000 1.292 105 L HN 0.758 nan 8.230 nan 0.000 0.519 106 W N 1.366 122.660 121.300 -0.010 0.000 2.425 106 W HA -0.075 4.402 4.660 -0.306 0.000 0.277 106 W C 1.409 177.921 176.519 -0.011 0.000 1.231 106 W CA 0.386 57.724 57.345 -0.010 0.000 1.248 106 W CB 0.108 29.564 29.460 -0.007 0.000 1.117 106 W HN 0.082 nan 8.180 nan 0.000 0.568 107 K N 0.322 120.818 120.400 0.159 0.000 2.350 107 K HA 0.443 4.579 4.320 -0.308 0.000 0.241 107 K C 0.024 176.644 176.600 0.033 0.000 0.994 107 K CA -0.851 55.490 56.287 0.090 0.000 0.839 107 K CB 1.197 33.752 32.500 0.091 0.000 1.244 107 K HN -0.272 nan 8.250 nan 0.000 0.443 108 R N 1.746 122.256 120.500 0.018 0.000 2.585 108 R HA 0.067 4.222 4.340 -0.308 0.000 0.275 108 R C -1.909 174.391 176.300 -0.001 0.000 1.018 108 R CA -1.245 54.853 56.100 -0.002 0.000 1.072 108 R CB 0.051 30.348 30.300 -0.004 0.000 0.953 108 R HN 0.531 nan 8.270 nan 0.000 0.419 109 P HA 0.045 nan 4.420 nan 0.000 0.235 109 P C -0.494 176.800 177.300 -0.009 0.000 1.765 109 P CA 0.255 63.348 63.100 -0.011 0.000 1.034 109 P CB -0.003 31.683 31.700 -0.024 0.000 1.984 110 L N 2.160 123.382 121.223 -0.002 0.000 2.350 110 L HA 0.432 4.588 4.340 -0.308 0.000 0.275 110 L C 0.892 177.763 176.870 0.000 0.000 1.099 110 L CA -0.629 54.210 54.840 -0.002 0.000 0.808 110 L CB 1.337 43.397 42.059 0.001 0.000 1.149 110 L HN 0.084 nan 8.230 nan 0.000 0.442 111 V N -1.124 118.790 119.914 -0.001 0.000 3.114 111 V HA 0.667 4.603 4.120 -0.308 0.000 0.308 111 V C -0.126 175.971 176.094 0.004 0.000 1.168 111 V CA -0.809 61.493 62.300 0.003 0.000 1.015 111 V CB 1.790 33.613 31.823 0.000 0.000 1.050 111 V HN 0.761 nan 8.190 nan 0.000 0.433 112 T N 1.381 115.941 114.554 0.009 0.000 2.889 112 T HA 0.775 4.940 4.350 -0.308 0.000 0.291 112 T C -0.127 174.579 174.700 0.010 0.000 0.995 112 T CA -0.243 61.861 62.100 0.007 0.000 1.092 112 T CB 0.968 69.841 68.868 0.009 0.000 0.954 112 T HN 1.430 nan 8.240 nan 0.000 0.506 113 I N -1.140 119.432 120.570 0.004 0.000 2.934 113 I HA 0.748 4.734 4.170 -0.308 0.000 0.306 113 I C -0.876 175.241 176.117 -0.002 0.000 1.110 113 I CA -1.357 59.946 61.300 0.004 0.000 1.019 113 I CB 2.500 40.498 38.000 -0.002 0.000 1.227 113 I HN 0.507 nan 8.210 nan 0.000 0.434 114 K N 5.466 125.865 120.400 -0.001 0.000 2.450 114 K HA 0.586 4.721 4.320 -0.308 0.000 0.257 114 K C -2.197 174.395 176.600 -0.014 0.000 0.953 114 K CA -0.490 55.793 56.287 -0.007 0.000 0.844 114 K CB 2.010 34.508 32.500 -0.003 0.000 1.103 114 K HN 0.906 nan 8.250 nan 0.000 0.429 115 I N 2.400 122.955 120.570 -0.025 0.000 2.534 115 I HA 0.310 4.296 4.170 -0.308 0.000 0.288 115 I C 0.642 176.730 176.117 -0.048 0.000 1.077 115 I CA 0.330 61.607 61.300 -0.039 0.000 1.051 115 I CB 1.652 39.621 38.000 -0.053 0.000 1.234 115 I HN 0.905 nan 8.210 nan 0.000 0.425 116 G N 4.340 113.110 108.800 -0.049 0.000 2.175 116 G HA2 -0.210 3.566 3.960 -0.308 0.000 0.265 116 G HA3 -0.210 3.566 3.960 -0.308 0.000 0.265 116 G C 1.064 175.947 174.900 -0.028 0.000 0.979 116 G CA 0.456 45.528 45.100 -0.047 0.000 0.663 116 G HN 2.016 nan 8.290 nan 0.000 0.533 117 G N -1.462 107.325 108.800 -0.022 0.000 2.194 117 G HA2 -0.196 3.579 3.960 -0.308 0.000 0.236 117 G HA3 -0.196 3.579 3.960 -0.308 0.000 0.236 117 G C 0.191 175.081 174.900 -0.015 0.000 0.987 117 G CA 1.254 46.345 45.100 -0.015 0.000 0.635 117 G HN 1.504 nan 8.290 nan 0.000 0.520 118 Q N 0.225 120.012 119.800 -0.021 0.000 2.256 118 Q HA 0.677 4.833 4.340 -0.308 0.000 0.257 118 Q C -0.453 175.536 176.000 -0.018 0.000 0.936 118 Q CA -1.005 54.786 55.803 -0.020 0.000 0.903 118 Q CB 1.163 29.886 28.738 -0.026 0.000 1.263 118 Q HN 0.271 nan 8.270 nan 0.000 0.440 119 L N 4.044 125.259 121.223 -0.014 0.000 2.331 119 L HA 0.379 4.534 4.340 -0.308 0.000 0.278 119 L C -0.889 175.973 176.870 -0.013 0.000 1.106 119 L CA 0.816 55.650 54.840 -0.010 0.000 0.824 119 L CB 0.662 42.717 42.059 -0.006 0.000 1.142 119 L HN 0.659 nan 8.230 nan 0.000 0.443 120 K N 3.029 123.422 120.400 -0.013 0.000 2.469 120 K HA 0.472 4.607 4.320 -0.308 0.000 0.268 120 K C -1.351 175.244 176.600 -0.010 0.000 1.027 120 K CA -0.914 55.364 56.287 -0.014 0.000 0.893 120 K CB 2.027 34.514 32.500 -0.021 0.000 1.460 120 K HN 0.500 nan 8.250 nan 0.000 0.449 121 E N 0.453 120.647 120.200 -0.010 0.000 2.199 121 E HA 0.617 4.782 4.350 -0.308 0.000 0.269 121 E C -1.737 174.856 176.600 -0.010 0.000 0.899 121 E CA -0.646 55.749 56.400 -0.007 0.000 0.772 121 E CB 1.810 31.506 29.700 -0.006 0.000 1.155 121 E HN 0.620 nan 8.360 nan 0.000 0.408 122 A N 3.483 126.298 122.820 -0.009 0.000 2.556 122 A HA 0.539 4.675 4.320 -0.308 0.000 0.294 122 A C -1.775 175.802 177.584 -0.011 0.000 1.091 122 A CA -0.739 51.291 52.037 -0.011 0.000 0.704 122 A CB 1.318 20.311 19.000 -0.012 0.000 1.300 122 A HN 0.526 nan 8.150 nan 0.000 0.406 123 L N 1.569 122.784 121.223 -0.014 0.000 2.264 123 L HA 0.504 4.659 4.340 -0.308 0.000 0.289 123 L C -0.620 176.240 176.870 -0.018 0.000 1.044 123 L CA -0.249 54.581 54.840 -0.016 0.000 0.807 123 L CB 0.601 42.649 42.059 -0.018 0.000 1.192 123 L HN 0.602 nan 8.230 nan 0.000 0.425 124 L N 5.111 126.322 121.223 -0.020 0.000 2.530 124 L HA 0.176 4.332 4.340 -0.308 0.000 0.273 124 L C -0.352 176.503 176.870 -0.025 0.000 1.141 124 L CA 0.183 55.010 54.840 -0.023 0.000 0.905 124 L CB 0.105 42.147 42.059 -0.027 0.000 1.202 124 L HN 0.619 nan 8.230 nan 0.000 0.473 125 D N 1.999 122.385 120.400 -0.023 0.000 2.446 125 D HA 0.098 4.554 4.640 -0.308 0.000 0.251 125 D C 1.195 177.481 176.300 -0.023 0.000 1.137 125 D CA -0.380 53.605 54.000 -0.025 0.000 0.890 125 D CB 1.368 42.154 40.800 -0.024 0.000 1.071 125 D HN 0.572 nan 8.370 nan 0.000 0.528 126 T N -0.296 114.243 114.554 -0.026 0.000 3.007 126 T HA -0.000 4.165 4.350 -0.308 0.000 0.270 126 T C 1.646 176.333 174.700 -0.021 0.000 1.107 126 T CA 0.734 62.822 62.100 -0.020 0.000 1.118 126 T CB 0.049 68.904 68.868 -0.021 0.000 0.889 126 T HN 0.292 nan 8.240 nan 0.000 0.506 127 G N 0.486 109.270 108.800 -0.027 0.000 3.088 127 G HA2 0.535 4.310 3.960 -0.308 0.000 0.212 127 G HA3 0.535 4.310 3.960 -0.308 0.000 0.212 127 G C 0.324 175.209 174.900 -0.025 0.000 1.173 127 G CA 0.004 45.087 45.100 -0.029 0.000 0.779 127 G HN 0.824 nan 8.290 nan 0.000 0.540 128 A N 0.172 122.980 122.820 -0.020 0.000 2.303 128 A HA 0.567 4.703 4.320 -0.308 0.000 0.320 128 A C 0.551 178.131 177.584 -0.007 0.000 1.192 128 A CA -0.523 51.504 52.037 -0.016 0.000 0.821 128 A CB 1.143 20.134 19.000 -0.015 0.000 1.188 128 A HN 0.021 nan 8.150 nan 0.000 0.492 129 D N 0.813 121.212 120.400 -0.002 0.000 2.117 129 D HA -0.037 4.418 4.640 -0.308 0.000 0.198 129 D C 0.046 176.352 176.300 0.011 0.000 0.982 129 D CA 1.533 55.537 54.000 0.007 0.000 0.828 129 D CB 0.247 41.055 40.800 0.013 0.000 0.967 129 D HN 0.641 nan 8.370 nan 0.000 0.464 130 D N -0.492 119.916 120.400 0.013 0.000 2.467 130 D HA 0.259 4.715 4.640 -0.308 0.000 0.245 130 D C -0.344 175.963 176.300 0.013 0.000 1.038 130 D CA -0.333 53.678 54.000 0.019 0.000 1.038 130 D CB 1.378 42.195 40.800 0.029 0.000 1.278 130 D HN -0.261 nan 8.370 nan 0.000 0.564 131 T N 0.593 115.157 114.554 0.018 0.000 2.744 131 T HA 0.420 4.586 4.350 -0.308 0.000 0.291 131 T C -0.174 174.533 174.700 0.013 0.000 0.957 131 T CA -0.488 61.619 62.100 0.011 0.000 1.002 131 T CB 0.752 69.627 68.868 0.012 0.000 0.919 131 T HN 0.040 nan 8.240 nan 0.000 0.468 132 V N 5.684 125.600 119.914 0.003 0.000 2.444 132 V HA 0.503 4.439 4.120 -0.308 0.000 0.294 132 V C -0.461 175.626 176.094 -0.012 0.000 1.022 132 V CA -0.956 61.345 62.300 0.001 0.000 0.850 132 V CB 1.377 33.200 31.823 -0.001 0.000 0.992 132 V HN 0.707 nan 8.190 nan 0.000 0.426 133 I N 3.525 124.083 120.570 -0.019 0.000 2.603 133 I HA 0.420 4.405 4.170 -0.308 0.000 0.300 133 I C 0.714 176.808 176.117 -0.038 0.000 1.017 133 I CA -0.769 60.512 61.300 -0.032 0.000 1.098 133 I CB 2.005 39.975 38.000 -0.048 0.000 1.279 133 I HN 0.869 nan 8.210 nan 0.000 0.437 134 E N 3.123 123.300 120.200 -0.037 0.000 2.461 134 E HA -0.071 4.095 4.350 -0.308 0.000 0.263 134 E C -0.357 176.213 176.600 -0.051 0.000 1.143 134 E CA -0.401 55.976 56.400 -0.038 0.000 0.994 134 E CB 0.625 30.305 29.700 -0.033 0.000 0.973 134 E HN 0.409 nan 8.360 nan 0.000 0.457 135 E N 1.462 121.631 120.200 -0.051 0.000 2.465 135 E HA 0.080 4.245 4.350 -0.308 0.000 0.260 135 E C -0.349 176.213 176.600 -0.063 0.000 0.980 135 E CA 0.559 56.921 56.400 -0.064 0.000 0.927 135 E CB 0.221 29.886 29.700 -0.058 0.000 0.934 135 E HN 0.539 nan 8.360 nan 0.000 0.459 136 M N 0.658 120.210 119.600 -0.081 0.000 2.773 136 M HA 0.483 4.778 4.480 -0.308 0.000 0.270 136 M C -1.044 175.204 176.300 -0.086 0.000 1.238 136 M CA -0.903 54.351 55.300 -0.077 0.000 0.832 136 M CB 1.624 34.171 32.600 -0.088 0.000 1.672 136 M HN 0.077 nan 8.290 nan 0.000 0.480 137 S N 1.735 117.396 115.700 -0.065 0.000 2.452 137 S HA 0.716 5.001 4.470 -0.308 0.000 0.284 137 S C -1.011 173.536 174.600 -0.089 0.000 1.171 137 S CA -0.629 57.544 58.200 -0.045 0.000 1.064 137 S CB 0.746 63.938 63.200 -0.013 0.000 0.967 137 S HN 0.513 nan 8.310 nan 0.000 0.484 138 L N 5.718 126.864 121.223 -0.129 0.000 2.409 138 L HA 0.577 4.732 4.340 -0.308 0.000 0.272 138 L C -2.757 174.066 176.870 -0.077 0.000 0.980 138 L CA -1.982 52.724 54.840 -0.225 0.000 0.826 138 L CB 1.332 43.030 42.059 -0.602 0.000 1.268 138 L HN 0.312 nan 8.230 nan 0.000 0.407 139 P HA 0.598 nan 4.420 nan 0.000 0.270 139 P C -0.484 176.900 177.300 0.140 0.000 1.242 139 P CA 0.026 63.167 63.100 0.069 0.000 0.768 139 P CB 0.635 32.357 31.700 0.036 0.000 0.820 140 G N 1.568 110.531 108.800 0.272 0.000 2.350 140 G HA2 0.323 4.099 3.960 -0.308 0.000 0.305 140 G HA3 0.323 4.099 3.960 -0.308 0.000 0.305 140 G C -1.740 173.400 174.900 0.401 0.000 1.479 140 G CA -1.080 44.236 45.100 0.360 0.000 0.949 140 G HN 0.555 nan 8.290 nan 0.000 0.651 141 R N 0.189 120.813 120.500 0.207 0.000 2.404 141 R HA 0.796 4.951 4.340 -0.308 0.000 0.291 141 R C 0.112 176.352 176.300 -0.100 0.000 1.025 141 R CA -0.617 55.486 56.100 0.004 0.000 0.991 141 R CB 0.631 30.904 30.300 -0.045 0.000 1.053 141 R HN 0.923 nan 8.270 nan 0.000 0.479 142 W N 2.650 123.713 121.300 -0.395 0.000 3.032 142 W HA 0.578 5.047 4.660 -0.320 0.000 0.341 142 W C -1.629 174.715 176.519 -0.292 0.000 1.202 142 W CA -1.160 55.840 57.345 -0.575 0.000 1.132 142 W CB 0.720 29.429 29.460 -1.252 0.000 1.465 142 W HN 0.623 nan 8.180 nan 0.000 0.576 143 K N 0.449 120.910 120.400 0.102 0.000 2.498 143 K HA 0.537 4.672 4.320 -0.308 0.000 0.254 143 K C -3.093 173.684 176.600 0.295 0.000 0.933 143 K CA -1.874 54.429 56.287 0.027 0.000 0.806 143 K CB 2.419 34.887 32.500 -0.054 0.000 1.301 143 K HN -0.094 nan 8.250 nan 0.000 0.432 144 P HA 0.027 nan 4.420 nan 0.000 0.264 144 P C -1.189 176.194 177.300 0.139 0.000 1.183 144 P CA 0.018 63.279 63.100 0.268 0.000 0.763 144 P CB 0.502 32.318 31.700 0.194 0.000 0.807 145 K N 2.675 123.143 120.400 0.113 0.000 2.532 145 K HA 0.703 4.838 4.320 -0.308 0.000 0.265 145 K C -1.493 175.151 176.600 0.075 0.000 0.948 145 K CA -0.695 55.641 56.287 0.081 0.000 0.842 145 K CB 1.673 34.222 32.500 0.083 0.000 1.392 145 K HN 0.352 nan 8.250 nan 0.000 0.436 146 M N 4.945 124.590 119.600 0.075 0.000 2.321 146 M HA 0.582 4.878 4.480 -0.308 0.000 0.315 146 M C -1.099 175.305 176.300 0.173 0.000 1.052 146 M CA -0.818 54.546 55.300 0.106 0.000 0.936 146 M CB 1.076 33.708 32.600 0.052 0.000 1.639 146 M HN 0.648 nan 8.290 nan 0.000 0.433 147 I N 0.518 121.217 120.570 0.214 0.000 3.002 147 I HA 1.015 5.001 4.170 -0.308 0.000 0.310 147 I C -0.320 175.902 176.117 0.175 0.000 1.087 147 I CA -0.940 60.477 61.300 0.195 0.000 1.017 147 I CB 2.155 40.205 38.000 0.084 0.000 1.226 147 I HN 0.659 nan 8.210 nan 0.000 0.443 148 G N 0.885 109.662 108.800 -0.038 0.000 2.454 148 G HA2 0.773 4.548 3.960 -0.308 0.000 0.329 148 G HA3 0.773 4.548 3.960 -0.308 0.000 0.329 148 G C -0.739 173.986 174.900 -0.291 0.000 1.177 148 G CA -0.580 44.227 45.100 -0.488 0.000 0.951 148 G HN 1.107 nan 8.290 nan 0.000 0.485 149 G N -0.786 107.813 108.800 -0.336 0.000 2.911 149 G HA2 0.415 4.190 3.960 -0.308 0.000 0.299 149 G HA3 0.415 4.190 3.960 -0.308 0.000 0.299 149 G C 0.781 175.568 174.900 -0.189 0.000 1.283 149 G CA -0.319 44.666 45.100 -0.193 0.000 0.805 149 G HN 0.722 nan 8.290 nan 0.000 0.548 150 I N -0.044 120.452 120.570 -0.123 0.000 2.361 150 I HA 0.017 4.003 4.170 -0.308 0.000 0.251 150 I C 1.905 177.963 176.117 -0.098 0.000 1.133 150 I CA 1.937 63.177 61.300 -0.099 0.000 1.413 150 I CB 0.085 38.043 38.000 -0.069 0.000 1.073 150 I HN 0.488 nan 8.210 nan 0.000 0.424 151 G N -0.138 108.603 108.800 -0.098 0.000 3.277 151 G HA2 0.519 4.294 3.960 -0.308 0.000 0.243 151 G HA3 0.519 4.294 3.960 -0.308 0.000 0.243 151 G C 0.357 175.208 174.900 -0.082 0.000 1.107 151 G CA 0.431 45.487 45.100 -0.074 0.000 0.771 151 G HN 0.673 nan 8.290 nan 0.000 0.544 152 G N -0.632 108.067 108.800 -0.168 0.000 2.332 152 G HA2 0.284 4.059 3.960 -0.308 0.000 0.265 152 G HA3 0.284 4.059 3.960 -0.308 0.000 0.265 152 G C -1.533 173.144 174.900 -0.373 0.000 1.329 152 G CA -1.080 43.911 45.100 -0.182 0.000 0.949 152 G HN 0.123 nan 8.290 nan 0.000 0.476 153 F N 0.686 120.636 119.950 0.000 0.000 2.507 153 F HA 0.831 5.365 4.527 0.011 0.000 0.327 153 F C 0.826 176.627 175.800 0.001 0.000 1.068 153 F CA -0.629 57.372 58.000 0.002 0.000 0.965 153 F CB 2.056 41.058 39.000 0.004 0.000 1.192 153 F HN 0.622 nan 8.300 nan 0.000 0.476 154 I N -1.180 119.503 120.570 0.188 0.000 2.865 154 I HA 0.584 4.569 4.170 -0.308 0.000 0.302 154 I C -1.463 174.714 176.117 0.100 0.000 1.140 154 I CA -1.157 60.207 61.300 0.106 0.000 1.021 154 I CB 2.411 40.439 38.000 0.047 0.000 1.233 154 I HN 0.411 nan 8.210 nan 0.000 0.427 155 K N 3.797 124.235 120.400 0.064 0.000 2.172 155 K HA 0.661 4.797 4.320 -0.308 0.000 0.276 155 K C -0.607 176.006 176.600 0.021 0.000 1.013 155 K CA -0.680 55.637 56.287 0.049 0.000 0.913 155 K CB 2.083 34.607 32.500 0.040 0.000 1.055 155 K HN 0.601 nan 8.250 nan 0.000 0.461 156 V N -0.389 119.538 119.914 0.022 0.000 3.160 156 V HA 0.559 4.495 4.120 -0.308 0.000 0.310 156 V C -0.934 175.144 176.094 -0.028 0.000 1.181 156 V CA -1.397 60.896 62.300 -0.012 0.000 1.047 156 V CB 1.933 33.767 31.823 0.017 0.000 1.068 156 V HN 0.683 nan 8.190 nan 0.000 0.441 157 R N 1.590 122.024 120.500 -0.110 0.000 2.229 157 R HA 0.450 4.605 4.340 -0.308 0.000 0.332 157 R C -0.504 175.819 176.300 0.039 0.000 0.989 157 R CA -0.356 55.630 56.100 -0.191 0.000 0.842 157 R CB 1.507 31.351 30.300 -0.760 0.000 1.119 157 R HN 0.864 nan 8.270 nan 0.000 0.456 158 Q N 3.612 123.480 119.800 0.114 0.000 2.349 158 Q HA 0.146 4.301 4.340 -0.308 0.000 0.254 158 Q C -1.344 174.719 176.000 0.105 0.000 0.980 158 Q CA -0.337 55.545 55.803 0.132 0.000 0.924 158 Q CB 0.591 29.393 28.738 0.107 0.000 1.209 158 Q HN 0.507 nan 8.270 nan 0.000 0.445 159 Y N 2.805 123.181 120.300 0.127 0.000 2.331 159 Y HA 0.260 4.625 4.550 -0.309 0.000 0.338 159 Y C -0.164 175.785 175.900 0.083 0.000 0.976 159 Y CA -0.794 57.383 58.100 0.130 0.000 1.137 159 Y CB 1.251 39.772 38.460 0.101 0.000 1.172 159 Y HN 0.578 nan 8.280 nan 0.000 0.478 160 D N 2.006 122.525 120.400 0.198 0.000 2.253 160 D HA 0.108 4.563 4.640 -0.308 0.000 0.249 160 D C -0.054 176.316 176.300 0.117 0.000 1.049 160 D CA -0.368 53.709 54.000 0.127 0.000 0.929 160 D CB 1.149 41.997 40.800 0.081 0.000 1.176 160 D HN 0.586 nan 8.370 nan 0.000 0.437 161 Q N 0.202 120.052 119.800 0.083 0.000 2.439 161 Q HA -0.184 3.971 4.340 -0.308 0.000 0.325 161 Q C -0.904 175.136 176.000 0.068 0.000 1.372 161 Q CA 0.204 56.046 55.803 0.065 0.000 0.909 161 Q CB -0.602 28.169 28.738 0.055 0.000 1.167 161 Q HN 0.319 nan 8.270 nan 0.000 0.418 162 I N 1.740 122.350 120.570 0.068 0.000 2.365 162 I HA 0.253 4.239 4.170 -0.308 0.000 0.291 162 I C 0.912 177.045 176.117 0.027 0.000 1.004 162 I CA -0.418 60.910 61.300 0.047 0.000 1.311 162 I CB 1.021 39.040 38.000 0.031 0.000 1.401 162 I HN 0.243 nan 8.210 nan 0.000 0.491 163 I N 7.174 127.754 120.570 0.018 0.000 2.416 163 I HA 0.332 4.318 4.170 -0.308 0.000 0.288 163 I C 0.096 176.216 176.117 0.004 0.000 1.051 163 I CA 0.065 61.373 61.300 0.013 0.000 1.375 163 I CB 0.922 38.929 38.000 0.012 0.000 1.407 163 I HN 0.439 nan 8.210 nan 0.000 0.516 164 I N 5.915 126.490 120.570 0.009 0.000 2.752 164 I HA 0.311 4.296 4.170 -0.308 0.000 0.295 164 I C -1.093 175.034 176.117 0.016 0.000 1.219 164 I CA -0.446 60.857 61.300 0.005 0.000 1.030 164 I CB 2.401 40.401 38.000 0.001 0.000 1.259 164 I HN 0.641 nan 8.210 nan 0.000 0.423 165 E N 7.620 127.830 120.200 0.015 0.000 2.151 165 E HA 0.526 4.692 4.350 -0.308 0.000 0.275 165 E C -1.576 175.046 176.600 0.036 0.000 0.936 165 E CA -0.661 55.757 56.400 0.029 0.000 0.777 165 E CB 1.455 31.167 29.700 0.020 0.000 1.108 165 E HN 0.545 nan 8.360 nan 0.000 0.401 166 I N 4.048 124.655 120.570 0.061 0.000 2.420 166 I HA 0.328 4.313 4.170 -0.308 0.000 0.282 166 I C 0.278 176.446 176.117 0.085 0.000 1.019 166 I CA -0.485 60.845 61.300 0.051 0.000 1.130 166 I CB 1.649 39.668 38.000 0.032 0.000 1.262 166 I HN 0.811 nan 8.210 nan 0.000 0.454 167 A N 4.770 127.631 122.820 0.067 0.000 2.783 167 A HA -0.098 4.038 4.320 -0.308 0.000 0.292 167 A C 1.501 179.196 177.584 0.185 0.000 1.495 167 A CA 1.029 53.119 52.037 0.089 0.000 0.787 167 A CB -1.829 17.199 19.000 0.047 0.000 1.017 167 A HN 1.818 nan 8.150 nan 0.000 0.516 168 G N -2.693 106.186 108.800 0.132 0.000 2.199 168 G HA2 -0.215 3.560 3.960 -0.308 0.000 0.254 168 G HA3 -0.215 3.560 3.960 -0.308 0.000 0.254 168 G C -0.078 174.832 174.900 0.018 0.000 0.982 168 G CA 0.951 46.099 45.100 0.080 0.000 0.632 168 G HN 1.721 nan 8.290 nan 0.000 0.529 169 H N 0.282 119.354 119.070 0.002 0.000 2.458 169 H HA 0.631 5.002 4.556 -0.308 0.000 0.330 169 H C 0.316 175.645 175.328 0.002 0.000 1.111 169 H CA -0.199 55.851 56.048 0.003 0.000 1.245 169 H CB 1.482 31.246 29.762 0.003 0.000 1.456 169 H HN 0.328 nan 8.280 nan 0.000 0.488 170 K N 1.831 122.271 120.400 0.066 0.000 2.174 170 K HA 0.709 4.844 4.320 -0.308 0.000 0.275 170 K C -1.028 175.604 176.600 0.053 0.000 1.015 170 K CA -0.557 55.756 56.287 0.044 0.000 0.933 170 K CB 0.627 33.135 32.500 0.013 0.000 1.025 170 K HN 0.733 nan 8.250 nan 0.000 0.463 171 A N 4.403 127.247 122.820 0.041 0.000 2.549 171 A HA 0.656 4.791 4.320 -0.308 0.000 0.297 171 A C -1.319 176.282 177.584 0.028 0.000 1.061 171 A CA -0.852 51.207 52.037 0.036 0.000 0.690 171 A CB 1.008 20.030 19.000 0.036 0.000 1.287 171 A HN 0.697 nan 8.150 nan 0.000 0.402 172 I N 1.773 122.360 120.570 0.028 0.000 2.503 172 I HA 0.614 4.599 4.170 -0.308 0.000 0.282 172 I C 0.415 176.551 176.117 0.032 0.000 1.059 172 I CA -0.118 61.199 61.300 0.028 0.000 1.081 172 I CB 1.811 39.827 38.000 0.026 0.000 1.210 172 I HN 0.949 nan 8.210 nan 0.000 0.450 173 G N 3.159 111.981 108.800 0.037 0.000 2.650 173 G HA2 0.370 4.146 3.960 -0.308 0.000 0.310 173 G HA3 0.370 4.146 3.960 -0.308 0.000 0.310 173 G C -1.123 173.810 174.900 0.056 0.000 1.270 173 G CA -0.424 44.701 45.100 0.042 0.000 0.810 173 G HN 0.234 nan 8.290 nan 0.000 0.493 174 T N 0.574 115.164 114.554 0.059 0.000 2.834 174 T HA 0.467 4.632 4.350 -0.308 0.000 0.298 174 T C -0.142 174.603 174.700 0.076 0.000 0.966 174 T CA 0.156 62.303 62.100 0.079 0.000 1.141 174 T CB 1.042 69.953 68.868 0.071 0.000 0.905 174 T HN 0.480 nan 8.240 nan 0.000 0.535 175 V N 5.335 125.312 119.914 0.105 0.000 2.540 175 V HA 0.452 4.388 4.120 -0.308 0.000 0.302 175 V C -0.187 175.986 176.094 0.132 0.000 1.035 175 V CA -0.919 61.428 62.300 0.079 0.000 0.873 175 V CB 1.723 33.560 31.823 0.024 0.000 0.992 175 V HN 0.717 nan 8.190 nan 0.000 0.428 176 L N 4.911 126.187 121.223 0.088 0.000 2.307 176 L HA 0.680 4.835 4.340 -0.308 0.000 0.284 176 L C -0.720 176.184 176.870 0.057 0.000 1.023 176 L CA -0.803 54.096 54.840 0.098 0.000 0.810 176 L CB 1.866 43.963 42.059 0.064 0.000 1.231 176 L HN 0.337 nan 8.230 nan 0.000 0.423 177 V N 2.379 122.334 119.914 0.068 0.000 2.378 177 V HA 0.894 4.830 4.120 -0.308 0.000 0.288 177 V C 0.367 176.435 176.094 -0.043 0.000 1.016 177 V CA -0.220 62.076 62.300 -0.007 0.000 0.840 177 V CB 1.165 32.970 31.823 -0.031 0.000 0.994 177 V HN 1.001 nan 8.190 nan 0.000 0.431 178 G N 5.114 113.888 108.800 -0.043 0.000 2.489 178 G HA2 0.502 4.277 3.960 -0.308 0.000 0.305 178 G HA3 0.502 4.277 3.960 -0.308 0.000 0.305 178 G C -3.050 171.830 174.900 -0.034 0.000 1.311 178 G CA -0.607 44.465 45.100 -0.047 0.000 0.813 178 G HN 0.359 nan 8.290 nan 0.000 0.480 179 P HA 0.149 nan 4.420 nan 0.000 0.232 179 P C 0.296 177.587 177.300 -0.015 0.000 1.738 179 P CA 0.339 63.427 63.100 -0.019 0.000 0.948 179 P CB -0.318 31.374 31.700 -0.014 0.000 1.943 180 T N 1.388 115.931 114.554 -0.018 0.000 2.907 180 T HA 0.224 4.389 4.350 -0.308 0.000 0.298 180 T C -1.209 173.480 174.700 -0.018 0.000 1.017 180 T CA -1.502 60.588 62.100 -0.017 0.000 1.118 180 T CB 0.466 69.324 68.868 -0.017 0.000 0.948 180 T HN 0.004 nan 8.240 nan 0.000 0.531 181 P HA 0.070 nan 4.420 nan 0.000 0.218 181 P C -0.180 177.110 177.300 -0.018 0.000 1.148 181 P CA 0.483 63.572 63.100 -0.018 0.000 0.822 181 P CB 0.220 31.908 31.700 -0.020 0.000 0.784 182 V N -1.192 118.711 119.914 -0.019 0.000 3.048 182 V HA 0.339 4.274 4.120 -0.308 0.000 0.303 182 V C -1.587 174.496 176.094 -0.019 0.000 1.214 182 V CA -1.137 61.152 62.300 -0.018 0.000 0.984 182 V CB 2.117 33.930 31.823 -0.018 0.000 1.054 182 V HN -0.241 nan 8.190 nan 0.000 0.430 183 N N 5.605 124.294 118.700 -0.018 0.000 2.452 183 N HA 0.408 4.964 4.740 -0.308 0.000 0.266 183 N C -0.365 175.135 175.510 -0.017 0.000 1.209 183 N CA 0.348 53.387 53.050 -0.019 0.000 0.929 183 N CB 0.544 39.019 38.487 -0.020 0.000 1.063 183 N HN 0.793 nan 8.380 nan 0.000 0.472 184 I N -1.037 119.524 120.570 -0.016 0.000 2.545 184 I HA 0.503 4.489 4.170 -0.308 0.000 0.292 184 I C -0.857 175.253 176.117 -0.011 0.000 1.040 184 I CA -1.020 60.271 61.300 -0.015 0.000 1.068 184 I CB 1.772 39.761 38.000 -0.017 0.000 1.251 184 I HN 0.021 nan 8.210 nan 0.000 0.424 185 I N 5.066 125.629 120.570 -0.012 0.000 2.304 185 I HA 0.462 4.447 4.170 -0.308 0.000 0.291 185 I C 0.995 177.107 176.117 -0.008 0.000 1.018 185 I CA 0.042 61.338 61.300 -0.008 0.000 1.260 185 I CB 0.648 38.643 38.000 -0.009 0.000 1.390 185 I HN 0.893 nan 8.210 nan 0.000 0.475 186 G N 5.891 114.689 108.800 -0.003 0.000 2.543 186 G HA2 0.334 4.109 3.960 -0.308 0.000 0.290 186 G HA3 0.334 4.109 3.960 -0.308 0.000 0.290 186 G C 0.903 175.802 174.900 -0.001 0.000 1.310 186 G CA -0.492 44.606 45.100 -0.002 0.000 1.025 186 G HN 0.583 nan 8.290 nan 0.000 0.502 187 R N 0.141 120.642 120.500 0.001 0.000 2.152 187 R HA -0.123 4.033 4.340 -0.308 0.000 0.232 187 R C 2.410 178.714 176.300 0.007 0.000 1.117 187 R CA 1.315 57.416 56.100 0.002 0.000 0.981 187 R CB -0.194 30.108 30.300 0.003 0.000 0.870 187 R HN 0.708 nan 8.270 nan 0.000 0.451 188 N N 1.376 120.083 118.700 0.011 0.000 2.149 188 N HA -0.201 4.355 4.740 -0.308 0.000 0.188 188 N C 1.545 177.065 175.510 0.016 0.000 1.019 188 N CA 1.538 54.598 53.050 0.016 0.000 0.857 188 N CB -0.289 38.211 38.487 0.022 0.000 0.997 188 N HN 0.298 nan 8.380 nan 0.000 0.426 189 L N -0.674 120.557 121.223 0.013 0.000 2.357 189 L HA 0.239 4.394 4.340 -0.308 0.000 0.211 189 L C 2.593 179.468 176.870 0.008 0.000 1.075 189 L CA 0.129 54.977 54.840 0.014 0.000 0.830 189 L CB -0.208 41.859 42.059 0.014 0.000 0.996 189 L HN -0.002 nan 8.230 nan 0.000 0.467 190 M N 0.202 119.802 119.600 0.000 0.000 2.213 190 M HA -0.149 4.146 4.480 -0.308 0.000 0.263 190 M C 2.371 178.667 176.300 -0.007 0.000 1.062 190 M CA 2.170 57.464 55.300 -0.010 0.000 1.105 190 M CB -0.531 32.060 32.600 -0.015 0.000 1.385 190 M HN 0.409 nan 8.290 nan 0.000 0.417 191 T N -1.880 112.675 114.554 0.002 0.000 2.821 191 T HA -0.143 4.022 4.350 -0.308 0.000 0.267 191 T C 1.665 176.372 174.700 0.012 0.000 1.046 191 T CA 0.959 63.062 62.100 0.006 0.000 1.139 191 T CB -0.396 68.478 68.868 0.009 0.000 0.871 191 T HN 0.460 nan 8.240 nan 0.000 0.454 192 Q N 1.044 120.854 119.800 0.017 0.000 2.124 192 Q HA 0.037 4.192 4.340 -0.308 0.000 0.202 192 Q C 2.347 178.369 176.000 0.037 0.000 0.977 192 Q CA 1.463 57.282 55.803 0.026 0.000 0.850 192 Q CB -0.454 28.301 28.738 0.029 0.000 0.901 192 Q HN 0.841 nan 8.270 nan 0.000 0.429 193 I N -3.572 117.015 120.570 0.029 0.000 3.812 193 I HA 0.338 4.323 4.170 -0.308 0.000 0.320 193 I C 0.745 176.865 176.117 0.004 0.000 1.276 193 I CA 0.435 61.758 61.300 0.039 0.000 1.164 193 I CB -0.238 37.759 38.000 -0.005 0.000 1.009 193 I HN 0.134 nan 8.210 nan 0.000 0.431 194 G N 1.857 110.661 108.800 0.006 0.000 2.221 194 G HA2 -0.219 3.556 3.960 -0.308 0.000 0.265 194 G HA3 -0.219 3.556 3.960 -0.308 0.000 0.265 194 G C 0.306 175.193 174.900 -0.022 0.000 1.041 194 G CA 0.129 45.228 45.100 -0.000 0.000 0.807 194 G HN 0.962 nan 8.290 nan 0.000 0.502 195 A N 0.091 122.891 122.820 -0.033 0.000 2.363 195 A HA 0.864 5.000 4.320 -0.308 0.000 0.270 195 A C 0.746 178.319 177.584 -0.019 0.000 1.121 195 A CA 0.921 52.934 52.037 -0.039 0.000 0.800 195 A CB 0.674 19.644 19.000 -0.049 0.000 1.052 195 A HN 1.878 nan 8.150 nan 0.000 0.493 196 T N 0.239 114.785 114.554 -0.014 0.000 2.903 196 T HA 0.653 4.818 4.350 -0.308 0.000 0.299 196 T C -0.515 174.191 174.700 0.011 0.000 1.093 196 T CA -0.705 61.394 62.100 -0.001 0.000 1.002 196 T CB 0.827 69.693 68.868 -0.003 0.000 1.127 196 T HN 0.445 nan 8.240 nan 0.000 0.488 197 L N 2.222 123.465 121.223 0.033 0.000 2.334 197 L HA 0.572 4.728 4.340 -0.308 0.000 0.277 197 L C 0.056 176.982 176.870 0.093 0.000 1.075 197 L CA -0.796 54.087 54.840 0.072 0.000 0.804 197 L CB 0.892 43.012 42.059 0.102 0.000 1.174 197 L HN 0.711 nan 8.230 nan 0.000 0.438 198 N N 3.320 122.097 118.700 0.129 0.000 2.324 198 N HA 0.590 5.146 4.740 -0.308 0.000 0.285 198 N C -1.314 174.314 175.510 0.196 0.000 1.076 198 N CA -0.314 52.779 53.050 0.072 0.000 0.864 198 N CB 2.803 41.298 38.487 0.014 0.000 1.632 198 N HN 0.407 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.342 4.527 -0.308 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574