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 1uv7_1_B DATA FIRST_RESID 86 DATA SEQUENCE QPLNQVITNS TRQFNIELIR VQPRGEXXQV WIQPLPFSQL VSWIAYLQER DATA SEQUENCE QGVSVDAIDI DRGXXXXVVE VKRLQLKR 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 86 Q HA 0.000 nan 4.340 nan 0.000 0.000 86 Q C 0.000 176.013 176.000 0.021 0.000 0.000 86 Q CA 0.000 55.817 55.803 0.024 0.000 0.000 86 Q CB 0.000 28.748 28.738 0.017 0.000 0.000 87 P HA -0.020 nan 4.420 nan 0.000 0.269 87 P C 0.741 178.058 177.300 0.029 0.000 1.211 87 P CA 0.150 63.265 63.100 0.024 0.000 0.781 87 P CB 0.423 32.140 31.700 0.028 0.000 0.877 88 L N 1.678 122.916 121.223 0.026 0.000 2.044 88 L HA -0.162 4.178 4.340 0.001 0.000 0.205 88 L C 1.946 178.845 176.870 0.048 0.000 1.075 88 L CA 2.019 56.875 54.840 0.027 0.000 0.747 88 L CB -0.455 41.614 42.059 0.017 0.000 0.903 88 L HN 0.514 nan 8.230 nan 0.000 0.435 89 N N -0.650 118.081 118.700 0.053 0.000 2.289 89 N HA -0.299 4.442 4.740 0.001 0.000 0.184 89 N C 1.835 177.391 175.510 0.077 0.000 1.016 89 N CA 1.362 54.454 53.050 0.070 0.000 0.872 89 N CB -0.123 38.403 38.487 0.066 0.000 0.973 89 N HN 0.384 nan 8.380 nan 0.000 0.433 90 Q N -0.134 119.705 119.800 0.066 0.000 2.083 90 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 90 Q C 1.772 177.826 176.000 0.090 0.000 0.969 90 Q CA 1.217 57.061 55.803 0.069 0.000 0.838 90 Q CB 0.059 28.830 28.738 0.055 0.000 0.900 90 Q HN 0.316 nan 8.270 nan 0.000 0.436 91 V N 1.160 121.126 119.914 0.087 0.000 2.343 91 V HA -0.283 3.837 4.120 0.001 0.000 0.247 91 V C 2.236 178.426 176.094 0.160 0.000 1.051 91 V CA 1.633 63.999 62.300 0.111 0.000 1.036 91 V CB -0.429 31.436 31.823 0.070 0.000 0.654 91 V HN 0.391 nan 8.190 nan 0.000 0.451 92 I N 0.657 121.317 120.570 0.151 0.000 2.202 92 I HA -0.217 3.954 4.170 0.001 0.000 0.242 92 I C 2.721 178.973 176.117 0.225 0.000 1.091 92 I CA 1.990 63.423 61.300 0.222 0.000 1.368 92 I CB -0.828 37.289 38.000 0.194 0.000 1.058 92 I HN 0.489 nan 8.210 nan 0.000 0.410 93 T N -1.241 113.404 114.554 0.152 0.000 2.821 93 T HA -0.102 4.249 4.350 0.001 0.000 0.267 93 T C 1.714 176.483 174.700 0.116 0.000 1.046 93 T CA 1.260 63.429 62.100 0.115 0.000 1.139 93 T CB -0.465 68.453 68.868 0.083 0.000 0.871 93 T HN 0.194 nan 8.240 nan 0.000 0.454 94 N N 1.905 120.684 118.700 0.131 0.000 2.188 94 N HA -0.043 4.697 4.740 0.001 0.000 0.184 94 N C 2.313 177.926 175.510 0.172 0.000 1.018 94 N CA 1.578 54.703 53.050 0.125 0.000 0.858 94 N CB -0.485 38.078 38.487 0.127 0.000 0.989 94 N HN 0.729 nan 8.380 nan 0.000 0.426 95 S N -0.116 115.743 115.700 0.265 0.000 2.387 95 S HA -0.104 4.367 4.470 0.001 0.000 0.226 95 S C 2.097 176.906 174.600 0.348 0.000 1.026 95 S CA 1.596 60.033 58.200 0.394 0.000 0.972 95 S CB -0.925 62.624 63.200 0.581 0.000 0.814 95 S HN 0.462 nan 8.310 nan 0.000 0.477 96 T N 0.594 115.257 114.554 0.182 0.000 2.777 96 T HA 0.001 4.352 4.350 0.001 0.000 0.266 96 T C 1.984 176.660 174.700 -0.040 0.000 1.040 96 T CA 0.801 62.829 62.100 -0.120 0.000 1.141 96 T CB -0.499 68.257 68.868 -0.186 0.000 0.868 96 T HN 0.363 nan 8.240 nan 0.000 0.444 97 R N 1.184 121.697 120.500 0.022 0.000 2.083 97 R HA -0.150 4.190 4.340 0.001 0.000 0.237 97 R C 2.885 179.180 176.300 -0.009 0.000 1.137 97 R CA 1.993 58.095 56.100 0.003 0.000 0.951 97 R CB -0.448 29.863 30.300 0.018 0.000 0.851 97 R HN 0.721 nan 8.270 nan 0.000 0.434 98 Q N -0.217 119.596 119.800 0.022 0.000 2.167 98 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 98 Q C 0.979 176.860 176.000 -0.199 0.000 0.970 98 Q CA 1.489 57.248 55.803 -0.074 0.000 0.855 98 Q CB 0.021 28.716 28.738 -0.073 0.000 0.911 98 Q HN 0.252 nan 8.270 nan 0.000 0.438 99 F N 0.947 120.819 119.950 -0.129 0.000 2.693 99 F HA 0.289 4.816 4.527 0.001 0.000 0.303 99 F C 0.205 175.913 175.800 -0.153 0.000 1.097 99 F CA -0.145 57.776 58.000 -0.132 0.000 1.330 99 F CB 0.341 39.269 39.000 -0.121 0.000 1.067 99 F HN 0.134 nan 8.300 nan 0.000 0.565 100 N N 1.235 119.910 118.700 -0.043 0.000 2.747 100 N HA -0.221 4.520 4.740 0.001 0.000 0.249 100 N C -0.304 175.151 175.510 -0.092 0.000 1.107 100 N CA 0.513 53.524 53.050 -0.065 0.000 0.707 100 N CB -1.196 37.254 38.487 -0.062 0.000 1.054 100 N HN 0.256 nan 8.380 nan 0.000 0.555 101 I N 1.196 121.669 120.570 -0.161 0.000 2.385 101 I HA 0.110 4.280 4.170 0.001 0.000 0.294 101 I C 0.574 176.578 176.117 -0.188 0.000 0.988 101 I CA -0.366 60.781 61.300 -0.254 0.000 1.265 101 I CB 1.102 38.767 38.000 -0.559 0.000 1.388 101 I HN -0.073 nan 8.210 nan 0.000 0.480 102 E N 5.960 126.078 120.200 -0.138 0.000 2.001 102 E HA 0.225 4.575 4.350 0.001 0.000 0.279 102 E C -0.858 175.700 176.600 -0.071 0.000 1.045 102 E CA -0.710 55.642 56.400 -0.081 0.000 0.833 102 E CB 1.230 30.901 29.700 -0.049 0.000 1.077 102 E HN 0.242 nan 8.360 nan 0.000 0.397 103 L N 4.345 125.534 121.223 -0.057 0.000 2.319 103 L HA 0.207 4.548 4.340 0.001 0.000 0.280 103 L C 0.239 177.124 176.870 0.026 0.000 1.099 103 L CA 0.614 55.448 54.840 -0.009 0.000 0.828 103 L CB 0.550 42.612 42.059 0.005 0.000 1.150 103 L HN 0.627 nan 8.230 nan 0.000 0.442 104 I N 3.296 123.908 120.570 0.070 0.000 2.729 104 I HA 0.212 4.383 4.170 0.001 0.000 0.256 104 I C 0.760 176.894 176.117 0.029 0.000 1.115 104 I CA 0.121 61.448 61.300 0.045 0.000 1.446 104 I CB 0.098 38.131 38.000 0.056 0.000 1.176 104 I HN 0.597 nan 8.210 nan 0.000 0.446 105 R N 0.587 121.158 120.500 0.120 0.000 2.634 105 R HA 0.493 4.834 4.340 0.001 0.000 0.263 105 R C -1.755 174.758 176.300 0.353 0.000 1.060 105 R CA -0.487 55.678 56.100 0.108 0.000 0.898 105 R CB 2.151 32.327 30.300 -0.206 0.000 1.253 105 R HN -0.080 nan 8.270 nan 0.000 0.461 106 V N -0.056 120.020 119.914 0.270 0.000 2.864 106 V HA 0.660 4.780 4.120 0.001 0.000 0.314 106 V C -1.087 175.191 176.094 0.307 0.000 1.073 106 V CA -0.745 61.744 62.300 0.316 0.000 0.956 106 V CB 1.835 33.772 31.823 0.191 0.000 1.023 106 V HN 0.869 nan 8.190 nan 0.000 0.435 107 Q N 3.121 123.115 119.800 0.324 0.000 2.294 107 Q HA 0.506 4.846 4.340 0.001 0.000 0.264 107 Q C -2.886 173.202 176.000 0.147 0.000 0.992 107 Q CA -1.821 54.135 55.803 0.255 0.000 0.747 107 Q CB 2.828 31.800 28.738 0.390 0.000 1.262 107 Q HN 0.759 nan 8.270 nan 0.000 0.452 108 P HA 0.146 nan 4.420 nan 0.000 0.271 108 P C -0.864 176.470 177.300 0.056 0.000 1.220 108 P CA -0.064 63.076 63.100 0.067 0.000 0.768 108 P CB 0.592 32.325 31.700 0.054 0.000 0.848 109 R N 2.287 122.810 120.500 0.039 0.000 2.711 109 R HA 0.420 4.761 4.340 0.001 0.000 0.350 109 R C 0.954 177.263 176.300 0.015 0.000 1.146 109 R CA -0.008 56.109 56.100 0.027 0.000 1.190 109 R CB 0.505 30.818 30.300 0.021 0.000 1.312 109 R HN 0.830 nan 8.270 nan 0.000 0.635 110 G N 1.236 110.046 108.800 0.016 0.000 2.588 110 G HA2 -0.331 3.629 3.960 0.001 0.000 0.273 110 G HA3 -0.331 3.629 3.960 0.001 0.000 0.273 110 G C 0.035 174.937 174.900 0.004 0.000 1.211 110 G CA -0.113 44.993 45.100 0.009 0.000 0.958 110 G HN 0.385 nan 8.290 nan 0.000 0.543 115 V N 3.514 123.223 119.914 -0.342 0.000 2.638 115 V HA 0.662 4.783 4.120 0.001 0.000 0.306 115 V C -1.002 175.012 176.094 -0.134 0.000 1.052 115 V CA -0.488 61.797 62.300 -0.025 0.000 0.885 115 V CB 1.897 33.785 31.823 0.109 0.000 0.999 115 V HN 0.686 nan 8.190 nan 0.000 0.424 116 W N 6.075 127.411 121.300 0.060 0.000 2.471 116 W HA 0.745 5.406 4.660 0.001 0.000 0.318 116 W C -0.439 176.091 176.519 0.018 0.000 1.034 116 W CA -0.471 56.898 57.345 0.040 0.000 1.224 116 W CB 2.010 31.486 29.460 0.026 0.000 1.335 116 W HN 0.584 nan 8.180 nan 0.000 0.452 117 I N -0.213 120.474 120.570 0.194 0.000 2.892 117 I HA 0.444 4.614 4.170 0.001 0.000 0.306 117 I C -0.034 176.121 176.117 0.063 0.000 1.078 117 I CA -1.310 60.034 61.300 0.073 0.000 1.032 117 I CB 1.837 39.807 38.000 -0.050 0.000 1.229 117 I HN 0.148 nan 8.210 nan 0.000 0.435 118 Q N 2.137 121.948 119.800 0.019 0.000 2.394 118 Q HA 0.357 4.698 4.340 0.001 0.000 0.248 118 Q C -2.342 173.669 176.000 0.017 0.000 0.992 118 Q CA -1.389 54.427 55.803 0.021 0.000 0.888 118 Q CB 0.203 28.942 28.738 0.002 0.000 1.257 118 Q HN 0.424 nan 8.270 nan 0.000 0.462 119 P HA -0.028 nan 4.420 nan 0.000 0.264 119 P C -0.665 176.649 177.300 0.023 0.000 1.179 119 P CA 0.607 63.729 63.100 0.036 0.000 0.763 119 P CB 0.248 31.971 31.700 0.038 0.000 0.806 120 L N 0.217 121.462 121.223 0.037 0.000 2.540 120 L HA 0.762 5.102 4.340 0.001 0.000 0.256 120 L C -3.101 173.809 176.870 0.067 0.000 1.001 120 L CA -2.967 51.891 54.840 0.031 0.000 0.843 120 L CB 2.039 44.098 42.059 -0.001 0.000 1.436 120 L HN 0.024 nan 8.230 nan 0.000 0.410 121 P HA 0.082 nan 4.420 nan 0.000 0.268 121 P C 0.166 177.551 177.300 0.143 0.000 1.205 121 P CA -0.014 63.148 63.100 0.103 0.000 0.771 121 P CB 0.308 32.055 31.700 0.077 0.000 0.858 122 F N 3.276 123.250 119.950 0.041 0.000 2.120 122 F HA -0.271 4.256 4.527 0.000 0.000 0.300 122 F C 2.227 178.065 175.800 0.062 0.000 1.095 122 F CA 2.493 60.523 58.000 0.049 0.000 1.249 122 F CB -0.736 38.287 39.000 0.038 0.000 0.995 122 F HN 0.322 nan 8.300 nan 0.000 0.480 123 S N -0.468 115.276 115.700 0.074 0.000 2.370 123 S HA -0.338 4.132 4.470 0.001 0.000 0.226 123 S C 2.091 176.676 174.600 -0.025 0.000 1.033 123 S CA 1.420 59.616 58.200 -0.006 0.000 1.011 123 S CB -1.050 62.191 63.200 0.069 0.000 0.852 123 S HN 0.719 nan 8.310 nan 0.000 0.457 124 Q N 0.323 120.136 119.800 0.022 0.000 2.079 124 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 124 Q C 2.216 178.258 176.000 0.071 0.000 0.974 124 Q CA 1.349 57.194 55.803 0.069 0.000 0.840 124 Q CB -0.253 28.519 28.738 0.057 0.000 0.898 124 Q HN 0.565 nan 8.270 nan 0.000 0.430 125 L N 0.116 121.338 121.223 -0.002 0.000 2.017 125 L HA -0.152 4.188 4.340 0.001 0.000 0.208 125 L C 2.173 179.020 176.870 -0.039 0.000 1.073 125 L CA 1.499 56.361 54.840 0.038 0.000 0.745 125 L CB -0.663 41.387 42.059 -0.016 0.000 0.894 125 L HN 0.080 nan 8.230 nan 0.000 0.432 126 V N -0.873 118.873 119.914 -0.280 0.000 2.332 126 V HA -0.285 3.836 4.120 0.001 0.000 0.248 126 V C 2.623 178.659 176.094 -0.096 0.000 1.055 126 V CA 1.966 64.098 62.300 -0.280 0.000 1.038 126 V CB -0.668 30.916 31.823 -0.398 0.000 0.651 126 V HN 0.522 nan 8.190 nan 0.000 0.450 127 S N -1.638 114.065 115.700 0.005 0.000 2.382 127 S HA -0.228 4.242 4.470 0.001 0.000 0.228 127 S C 1.482 176.111 174.600 0.048 0.000 1.027 127 S CA 1.748 60.026 58.200 0.131 0.000 0.991 127 S CB -0.375 62.970 63.200 0.241 0.000 0.823 127 S HN 0.793 nan 8.310 nan 0.000 0.469 128 W N 2.414 123.515 121.300 -0.331 0.000 2.408 128 W HA 0.015 4.675 4.660 0.001 0.000 0.311 128 W C 1.586 177.869 176.519 -0.393 0.000 1.190 128 W CA 0.676 57.556 57.345 -0.775 0.000 1.321 128 W CB -0.487 28.647 29.460 -0.544 0.000 1.143 128 W HN 0.090 nan 8.180 nan 0.000 0.501 129 I N 1.378 121.712 120.570 -0.394 0.000 2.208 129 I HA -0.284 3.887 4.170 0.001 0.000 0.245 129 I C 2.487 178.393 176.117 -0.351 0.000 1.097 129 I CA 1.799 62.789 61.300 -0.517 0.000 1.363 129 I CB -2.071 35.739 38.000 -0.316 0.000 1.051 129 I HN 0.141 nan 8.210 nan 0.000 0.413 130 A N 0.381 123.078 122.820 -0.204 0.000 1.883 130 A HA -0.295 4.025 4.320 0.001 0.000 0.217 130 A C 2.385 179.898 177.584 -0.119 0.000 1.186 130 A CA 1.767 53.730 52.037 -0.123 0.000 0.624 130 A CB -1.245 17.730 19.000 -0.042 0.000 0.822 130 A HN 0.500 nan 8.150 nan 0.000 0.444 131 Y N 0.402 120.575 120.300 -0.213 0.000 2.128 131 Y HA -0.205 4.345 4.550 0.001 0.000 0.284 131 Y C 1.957 177.734 175.900 -0.206 0.000 1.154 131 Y CA 2.020 60.028 58.100 -0.154 0.000 1.149 131 Y CB -0.355 38.009 38.460 -0.161 0.000 0.976 131 Y HN 0.213 nan 8.280 nan 0.000 0.505 132 L N 0.406 121.361 121.223 -0.447 0.000 2.046 132 L HA -0.251 4.089 4.340 0.001 0.000 0.208 132 L C 2.781 179.412 176.870 -0.397 0.000 1.077 132 L CA 1.983 56.525 54.840 -0.496 0.000 0.747 132 L CB -0.657 41.063 42.059 -0.565 0.000 0.896 132 L HN 0.465 nan 8.230 nan 0.000 0.432 133 Q N -0.424 119.181 119.800 -0.324 0.000 2.137 133 Q HA -0.170 4.170 4.340 0.001 0.000 0.198 133 Q C 1.669 177.545 176.000 -0.207 0.000 0.960 133 Q CA 1.220 56.882 55.803 -0.234 0.000 0.847 133 Q CB -0.187 28.438 28.738 -0.189 0.000 0.915 133 Q HN 0.509 nan 8.270 nan 0.000 0.448 134 E N 0.163 120.234 120.200 -0.214 0.000 2.122 134 E HA 0.010 4.361 4.350 0.001 0.000 0.190 134 E C 1.992 178.476 176.600 -0.193 0.000 0.977 134 E CA 0.452 56.757 56.400 -0.158 0.000 0.820 134 E CB 0.314 29.955 29.700 -0.098 0.000 0.770 134 E HN 0.290 nan 8.360 nan 0.000 0.462 135 R N -0.384 119.913 120.500 -0.338 0.000 2.344 135 R HA 0.157 4.497 4.340 0.001 0.000 0.209 135 R C 1.235 177.333 176.300 -0.336 0.000 0.886 135 R CA 0.307 56.197 56.100 -0.350 0.000 1.040 135 R CB 0.725 30.718 30.300 -0.512 0.000 1.114 135 R HN 0.061 nan 8.270 nan 0.000 0.547 136 Q N -0.610 118.969 119.800 -0.367 0.000 2.164 136 Q HA 0.196 4.536 4.340 0.001 0.000 0.226 136 Q C 0.498 176.397 176.000 -0.169 0.000 0.813 136 Q CA 0.372 56.033 55.803 -0.237 0.000 0.978 136 Q CB 1.586 30.175 28.738 -0.247 0.000 1.149 136 Q HN 0.438 nan 8.270 nan 0.000 0.489 137 G N 1.136 109.832 108.800 -0.174 0.000 2.198 137 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 137 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 137 G C -0.015 174.808 174.900 -0.127 0.000 1.025 137 G CA 0.494 45.517 45.100 -0.128 0.000 0.769 137 G HN 0.184 nan 8.290 nan 0.000 0.507 138 V N 0.892 120.706 119.914 -0.166 0.000 2.334 138 V HA 0.606 4.727 4.120 0.001 0.000 0.281 138 V C 0.517 176.496 176.094 -0.191 0.000 1.016 138 V CA -0.324 61.877 62.300 -0.165 0.000 0.832 138 V CB 1.638 33.351 31.823 -0.183 0.000 0.999 138 V HN 0.343 nan 8.190 nan 0.000 0.439 139 S N 3.375 118.985 115.700 -0.150 0.000 2.617 139 S HA 0.554 5.024 4.470 0.001 0.000 0.283 139 S C -0.098 174.415 174.600 -0.146 0.000 1.189 139 S CA -0.511 57.604 58.200 -0.142 0.000 1.036 139 S CB 1.918 65.056 63.200 -0.103 0.000 1.014 139 S HN 0.449 nan 8.310 nan 0.000 0.522 140 V N 2.589 122.418 119.914 -0.142 0.000 2.455 140 V HA 0.094 4.215 4.120 0.001 0.000 0.273 140 V C 0.922 176.963 176.094 -0.089 0.000 1.045 140 V CA 0.140 62.366 62.300 -0.124 0.000 0.976 140 V CB 1.028 32.779 31.823 -0.120 0.000 0.993 140 V HN 0.998 nan 8.190 nan 0.000 0.475 141 D N 3.642 123.993 120.400 -0.082 0.000 2.277 141 D HA 0.328 4.969 4.640 0.001 0.000 0.209 141 D C 0.532 176.797 176.300 -0.057 0.000 0.970 141 D CA 0.977 54.938 54.000 -0.065 0.000 0.874 141 D CB 0.439 41.202 40.800 -0.062 0.000 0.982 141 D HN 0.735 nan 8.370 nan 0.000 0.504 142 A N -0.036 122.745 122.820 -0.065 0.000 2.566 142 A HA 0.632 4.953 4.320 0.001 0.000 0.297 142 A C -1.605 175.943 177.584 -0.061 0.000 1.059 142 A CA -0.630 51.373 52.037 -0.057 0.000 0.691 142 A CB 1.087 20.051 19.000 -0.060 0.000 1.282 142 A HN 0.208 nan 8.150 nan 0.000 0.401 143 I N 1.157 121.702 120.570 -0.041 0.000 2.743 143 I HA 0.479 4.650 4.170 0.001 0.000 0.292 143 I C -2.235 173.877 176.117 -0.009 0.000 1.343 143 I CA -0.297 60.986 61.300 -0.027 0.000 1.038 143 I CB 2.112 40.107 38.000 -0.010 0.000 1.311 143 I HN 0.707 nan 8.210 nan 0.000 0.426 144 D N 8.306 128.703 120.400 -0.005 0.000 2.620 144 D HA 0.501 5.141 4.640 0.001 0.000 0.252 144 D C -1.387 174.930 176.300 0.028 0.000 1.207 144 D CA -0.130 53.874 54.000 0.008 0.000 0.884 144 D CB 1.690 42.489 40.800 -0.002 0.000 1.262 144 D HN 0.403 nan 8.370 nan 0.000 0.552 145 I N 2.764 123.360 120.570 0.043 0.000 2.465 145 I HA 0.336 4.507 4.170 0.001 0.000 0.291 145 I C -0.395 175.744 176.117 0.038 0.000 1.014 145 I CA -0.737 60.601 61.300 0.064 0.000 1.093 145 I CB 1.934 40.005 38.000 0.118 0.000 1.267 145 I HN 0.133 nan 8.210 nan 0.000 0.431 146 D N 4.419 124.841 120.400 0.038 0.000 2.450 146 D HA 0.428 5.069 4.640 0.001 0.000 0.238 146 D C -0.361 175.951 176.300 0.020 0.000 1.020 146 D CA -0.767 53.245 54.000 0.020 0.000 1.010 146 D CB 1.219 42.031 40.800 0.020 0.000 1.342 146 D HN 0.263 nan 8.370 nan 0.000 0.530 147 R N 0.317 120.820 120.500 0.004 0.000 2.585 147 R HA 0.409 4.750 4.340 0.001 0.000 0.275 147 R C 0.756 177.067 176.300 0.019 0.000 1.018 147 R CA -0.015 56.088 56.100 0.005 0.000 1.072 147 R CB 0.059 30.356 30.300 -0.005 0.000 0.953 147 R HN 0.436 nan 8.270 nan 0.000 0.419 154 V N -1.294 118.678 119.914 0.097 0.000 2.864 154 V HA 0.855 4.976 4.120 0.001 0.000 0.314 154 V C -0.515 175.629 176.094 0.083 0.000 1.073 154 V CA -0.577 61.781 62.300 0.097 0.000 0.956 154 V CB 1.790 33.708 31.823 0.159 0.000 1.023 154 V HN 1.121 nan 8.190 nan 0.000 0.435 155 E N 2.017 122.259 120.200 0.070 0.000 2.175 155 E HA 0.573 4.924 4.350 0.001 0.000 0.278 155 E C -1.159 175.485 176.600 0.073 0.000 0.969 155 E CA -0.856 55.583 56.400 0.066 0.000 0.796 155 E CB 2.260 31.993 29.700 0.055 0.000 1.104 155 E HN 0.559 nan 8.360 nan 0.000 0.395 156 V N 4.463 124.422 119.914 0.075 0.000 2.270 156 V HA 0.065 4.186 4.120 0.001 0.000 0.263 156 V C 1.030 177.150 176.094 0.044 0.000 1.066 156 V CA -0.260 62.080 62.300 0.066 0.000 0.857 156 V CB 0.366 32.236 31.823 0.078 0.000 1.099 156 V HN 0.686 nan 8.190 nan 0.000 0.476 157 K N 2.692 123.112 120.400 0.033 0.000 2.217 157 K HA 0.093 4.414 4.320 0.001 0.000 0.202 157 K C 0.972 177.558 176.600 -0.024 0.000 1.051 157 K CA 0.724 57.029 56.287 0.031 0.000 0.952 157 K CB 0.365 32.884 32.500 0.031 0.000 0.736 157 K HN 0.456 nan 8.250 nan 0.000 0.453 158 R N 0.299 120.759 120.500 -0.066 0.000 2.584 158 R HA 0.348 4.689 4.340 0.001 0.000 0.276 158 R C -2.224 173.988 176.300 -0.148 0.000 1.046 158 R CA -0.624 55.386 56.100 -0.152 0.000 0.906 158 R CB 1.283 31.523 30.300 -0.100 0.000 1.215 158 R HN -0.059 nan 8.270 nan 0.000 0.449 159 L N 2.814 123.894 121.223 -0.238 0.000 2.562 159 L HA 0.400 4.741 4.340 0.001 0.000 0.266 159 L C -1.772 174.981 176.870 -0.194 0.000 0.949 159 L CA -0.007 54.740 54.840 -0.156 0.000 0.879 159 L CB 2.193 44.212 42.059 -0.067 0.000 1.278 159 L HN 0.683 nan 8.230 nan 0.000 0.404 160 Q N 5.899 125.615 119.800 -0.141 0.000 2.325 160 Q HA 0.651 4.991 4.340 0.001 0.000 0.270 160 Q C -1.373 174.565 176.000 -0.103 0.000 1.020 160 Q CA -0.688 55.040 55.803 -0.126 0.000 0.785 160 Q CB 2.717 31.390 28.738 -0.109 0.000 1.259 160 Q HN 0.573 nan 8.270 nan 0.000 0.452 161 L N 2.102 123.269 121.223 -0.094 0.000 2.325 161 L HA 0.623 4.964 4.340 0.001 0.000 0.278 161 L C -0.338 176.485 176.870 -0.079 0.000 1.023 161 L CA -0.747 54.032 54.840 -0.102 0.000 0.811 161 L CB 1.547 43.537 42.059 -0.114 0.000 1.249 161 L HN 0.466 nan 8.230 nan 0.000 0.431 162 K N 3.141 123.490 120.400 -0.084 0.000 2.427 162 K HA 0.652 4.973 4.320 0.001 0.000 0.252 162 K C -1.249 175.310 176.600 -0.069 0.000 0.931 162 K CA -0.692 55.556 56.287 -0.065 0.000 0.793 162 K CB 2.656 35.120 32.500 -0.060 0.000 1.211 162 K HN 0.631 nan 8.250 nan 0.000 0.426 163 R N 0.000 120.469 120.500 -0.052 0.000 2.786 163 R HA 0.000 4.341 4.340 0.001 0.000 0.208 163 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 163 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535