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 2dvq_1_B DATA FIRST_RESID 73 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EE 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 73 G C 0.000 174.922 174.900 0.036 0.000 0.946 73 G CA 0.000 45.121 45.100 0.034 0.000 0.502 74 R N -0.908 119.613 120.500 0.036 0.000 2.308 74 R HA 0.337 4.678 4.340 0.001 0.000 0.202 74 R C 0.335 176.668 176.300 0.054 0.000 0.898 74 R CA 0.619 56.742 56.100 0.038 0.000 1.046 74 R CB 0.154 30.470 30.300 0.027 0.000 1.026 74 R HN 1.062 nan 8.270 nan 0.000 0.512 75 V N 1.861 121.816 119.914 0.068 0.000 3.478 75 V HA -0.219 3.901 4.120 0.001 0.000 0.490 75 V C 0.396 176.541 176.094 0.085 0.000 0.682 75 V CA 0.750 63.104 62.300 0.091 0.000 2.029 75 V CB -1.728 30.157 31.823 0.104 0.000 2.466 75 V HN 0.571 nan 8.190 nan 0.000 0.504 76 T N 1.948 116.557 114.554 0.091 0.000 2.932 76 T HA 0.206 4.556 4.350 0.001 0.000 0.312 76 T C 1.175 175.929 174.700 0.091 0.000 1.071 76 T CA 0.381 62.528 62.100 0.079 0.000 1.128 76 T CB 0.765 69.680 68.868 0.078 0.000 0.984 76 T HN 0.670 nan 8.240 nan 0.000 0.549 77 N N 1.593 120.337 118.700 0.073 0.000 2.137 77 N HA -0.151 4.590 4.740 0.001 0.000 0.190 77 N C 2.001 177.580 175.510 0.115 0.000 1.017 77 N CA 1.547 54.647 53.050 0.084 0.000 0.859 77 N CB -0.359 38.157 38.487 0.049 0.000 1.002 77 N HN 0.713 nan 8.380 nan 0.000 0.428 78 Q N 0.164 120.017 119.800 0.088 0.000 2.020 78 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 78 Q C 2.213 178.318 176.000 0.176 0.000 0.982 78 Q CA 0.939 56.801 55.803 0.099 0.000 0.838 78 Q CB -0.235 28.538 28.738 0.057 0.000 0.899 78 Q HN 0.383 nan 8.270 nan 0.000 0.423 79 L N 0.508 121.827 121.223 0.160 0.000 2.141 79 L HA -0.204 4.136 4.340 0.001 0.000 0.209 79 L C 2.506 179.510 176.870 0.222 0.000 1.094 79 L CA 0.981 55.933 54.840 0.187 0.000 0.763 79 L CB -0.270 41.898 42.059 0.181 0.000 0.908 79 L HN 0.285 nan 8.230 nan 0.000 0.437 80 Q N -1.076 118.846 119.800 0.203 0.000 2.050 80 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 80 Q C 2.119 178.246 176.000 0.212 0.000 0.980 80 Q CA 2.051 57.974 55.803 0.200 0.000 0.840 80 Q CB -0.244 28.587 28.738 0.154 0.000 0.898 80 Q HN 0.468 nan 8.270 nan 0.000 0.424 81 Y N 0.923 121.278 120.300 0.092 0.000 2.145 81 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 81 Y C 1.845 177.807 175.900 0.103 0.000 1.145 81 Y CA 1.375 59.517 58.100 0.071 0.000 1.148 81 Y CB -0.119 38.365 38.460 0.040 0.000 0.981 81 Y HN 0.035 nan 8.280 nan 0.000 0.507 82 L N -0.814 120.576 121.223 0.278 0.000 2.127 82 L HA -0.269 4.072 4.340 0.001 0.000 0.211 82 L C 2.414 179.437 176.870 0.255 0.000 1.089 82 L CA 1.656 56.643 54.840 0.246 0.000 0.757 82 L CB -0.624 41.609 42.059 0.291 0.000 0.899 82 L HN 0.322 nan 8.230 nan 0.000 0.434 83 H N 0.274 119.411 119.070 0.112 0.000 2.317 83 H HA -0.063 4.493 4.556 0.001 0.000 0.304 83 H C 2.136 177.478 175.328 0.023 0.000 1.067 83 H CA 1.581 57.681 56.048 0.086 0.000 1.352 83 H CB 0.280 30.092 29.762 0.083 0.000 1.398 83 H HN 0.020 nan 8.280 nan 0.000 0.510 84 K N -0.893 119.472 120.400 -0.058 0.000 2.243 84 K HA 0.072 4.393 4.320 0.001 0.000 0.201 84 K C 2.016 178.512 176.600 -0.174 0.000 1.051 84 K CA 0.726 56.907 56.287 -0.176 0.000 0.970 84 K CB 0.592 33.019 32.500 -0.123 0.000 0.755 84 K HN 0.085 nan 8.250 nan 0.000 0.465 85 V N -0.313 119.428 119.914 -0.287 0.000 2.599 85 V HA 0.053 4.173 4.120 0.001 0.000 0.237 85 V C 1.062 177.015 176.094 -0.236 0.000 1.081 85 V CA 0.173 62.240 62.300 -0.389 0.000 1.107 85 V CB 0.293 31.573 31.823 -0.904 0.000 0.808 85 V HN -0.109 nan 8.190 nan 0.000 0.486 89 A N 1.694 124.581 122.820 0.112 0.000 1.908 89 A HA -0.067 4.253 4.320 0.001 0.000 0.218 89 A C 1.953 179.662 177.584 0.208 0.000 1.181 89 A CA 1.891 54.005 52.037 0.128 0.000 0.627 89 A CB -0.778 18.267 19.000 0.074 0.000 0.818 89 A HN 0.283 nan 8.150 nan 0.000 0.445 90 L N -2.178 119.190 121.223 0.241 0.000 2.072 90 L HA -0.152 4.189 4.340 0.001 0.000 0.205 90 L C 2.632 179.706 176.870 0.340 0.000 1.079 90 L CA 1.166 56.172 54.840 0.276 0.000 0.752 90 L CB -0.635 41.601 42.059 0.295 0.000 0.906 90 L HN 0.773 nan 8.230 nan 0.000 0.436 91 W N 2.989 124.403 121.300 0.191 0.000 2.342 91 W HA -0.249 4.412 4.660 0.001 0.000 0.297 91 W C 2.092 178.718 176.519 0.178 0.000 1.213 91 W CA 2.054 59.507 57.345 0.180 0.000 1.251 91 W CB 0.136 29.689 29.460 0.154 0.000 1.136 91 W HN 0.271 nan 8.180 nan 0.000 0.526 92 K N -0.810 119.738 120.400 0.247 0.000 2.404 92 K HA -0.045 4.275 4.320 0.001 0.000 0.194 92 K C 0.923 177.582 176.600 0.097 0.000 1.023 92 K CA 0.010 56.374 56.287 0.129 0.000 1.094 92 K CB -0.668 31.930 32.500 0.163 0.000 0.841 92 K HN -0.084 nan 8.250 nan 0.000 0.523 93 H N 3.019 122.123 119.070 0.057 0.000 2.790 93 H HA -0.047 4.510 4.556 0.001 0.000 0.358 93 H C 0.837 176.199 175.328 0.057 0.000 1.103 93 H CA 0.945 57.013 56.048 0.033 0.000 1.426 93 H CB 1.322 31.112 29.762 0.046 0.000 1.424 93 H HN 0.423 nan 8.280 nan 0.000 0.599 94 Q N 2.955 122.668 119.800 -0.146 0.000 2.291 94 Q HA -0.102 4.238 4.340 0.001 0.000 0.206 94 Q C 0.517 176.837 176.000 0.535 0.000 0.976 94 Q CA 1.283 57.148 55.803 0.103 0.000 0.875 94 Q CB 0.014 28.690 28.738 -0.103 0.000 0.927 94 Q HN 0.407 nan 8.270 nan 0.000 0.450 95 F N 0.445 120.736 119.950 0.568 0.000 2.765 95 F HA 0.409 4.937 4.527 0.001 0.000 0.302 95 F C 1.981 177.879 175.800 0.163 0.000 1.111 95 F CA -0.518 57.667 58.000 0.308 0.000 1.359 95 F CB -0.298 38.838 39.000 0.227 0.000 1.097 95 F HN 0.210 nan 8.300 nan 0.000 0.577 96 A N 0.817 123.871 122.820 0.391 0.000 2.016 96 A HA -0.096 4.225 4.320 0.001 0.000 0.217 96 A C 2.088 179.763 177.584 0.152 0.000 1.162 96 A CA 0.727 52.928 52.037 0.273 0.000 0.662 96 A CB -1.181 17.911 19.000 0.153 0.000 0.812 96 A HN 0.596 nan 8.150 nan 0.000 0.450 97 W N 0.748 122.098 121.300 0.083 0.000 2.325 97 W HA -0.125 4.536 4.660 0.001 0.000 0.299 97 W C -1.570 174.886 176.519 -0.104 0.000 1.215 97 W CA 1.568 58.883 57.345 -0.051 0.000 1.244 97 W CB -2.318 27.114 29.460 -0.047 0.000 1.140 97 W HN 0.285 nan 8.180 nan 0.000 0.523 98 P HA -0.096 nan 4.420 nan 0.000 0.228 98 P C 0.871 177.736 177.300 -0.724 0.000 1.151 98 P CA 1.407 63.965 63.100 -0.903 0.000 0.770 98 P CB -0.652 30.189 31.700 -1.432 0.000 0.786 99 F N -1.826 118.005 119.950 -0.200 0.000 2.678 99 F HA 0.272 4.800 4.527 0.001 0.000 0.305 99 F C 2.083 177.839 175.800 -0.073 0.000 1.090 99 F CA -0.172 57.749 58.000 -0.131 0.000 1.272 99 F CB 0.055 38.994 39.000 -0.101 0.000 1.060 99 F HN -0.273 nan 8.300 nan 0.000 0.576 100 R N 0.493 121.017 120.500 0.040 0.000 2.240 100 R HA 0.041 4.382 4.340 0.001 0.000 0.203 100 R C 0.457 176.842 176.300 0.143 0.000 1.011 100 R CA 0.559 56.669 56.100 0.016 0.000 1.007 100 R CB 0.101 30.219 30.300 -0.302 0.000 0.911 100 R HN 0.271 nan 8.270 nan 0.000 0.468 101 Q N 0.114 119.952 119.800 0.063 0.000 2.495 101 Q HA 0.447 4.787 4.340 0.001 0.000 0.287 101 Q C -3.007 172.988 176.000 -0.007 0.000 1.078 101 Q CA -2.968 52.865 55.803 0.050 0.000 0.793 101 Q CB 0.928 29.689 28.738 0.039 0.000 1.459 101 Q HN -0.262 nan 8.270 nan 0.000 0.422 102 P HA 0.007 nan 4.420 nan 0.000 0.265 102 P C -0.282 176.957 177.300 -0.101 0.000 1.187 102 P CA -0.167 62.910 63.100 -0.039 0.000 0.766 102 P CB 0.342 32.034 31.700 -0.013 0.000 0.820 103 V N 3.206 123.007 119.914 -0.187 0.000 2.557 103 V HA -0.083 4.037 4.120 0.001 0.000 0.301 103 V C 0.904 176.834 176.094 -0.273 0.000 1.026 103 V CA 0.825 62.903 62.300 -0.370 0.000 1.137 103 V CB -0.246 31.085 31.823 -0.820 0.000 0.917 103 V HN 0.551 nan 8.190 nan 0.000 0.484 104 D N 4.271 124.535 120.400 -0.227 0.000 2.485 104 D HA 0.446 5.086 4.640 0.001 0.000 0.221 104 D C 0.875 177.081 176.300 -0.157 0.000 1.112 104 D CA 0.072 53.995 54.000 -0.128 0.000 0.911 104 D CB 1.475 42.228 40.800 -0.079 0.000 1.019 104 D HN 0.576 nan 8.370 nan 0.000 0.516 105 A N 3.146 125.883 122.820 -0.139 0.000 1.978 105 A HA -0.135 4.186 4.320 0.001 0.000 0.220 105 A C 2.108 179.666 177.584 -0.044 0.000 1.170 105 A CA 1.264 53.223 52.037 -0.130 0.000 0.636 105 A CB -0.181 18.805 19.000 -0.023 0.000 0.810 105 A HN 0.475 nan 8.150 nan 0.000 0.448 106 V N 0.091 119.997 119.914 -0.013 0.000 2.283 106 V HA -0.238 3.882 4.120 0.001 0.000 0.243 106 V C 2.490 178.573 176.094 -0.018 0.000 1.039 106 V CA 2.228 64.525 62.300 -0.005 0.000 1.016 106 V CB -0.694 31.130 31.823 0.002 0.000 0.650 106 V HN 0.670 nan 8.190 nan 0.000 0.449 107 K N 0.075 120.457 120.400 -0.030 0.000 2.032 107 K HA -0.155 4.166 4.320 0.001 0.000 0.209 107 K C 1.955 178.535 176.600 -0.034 0.000 1.048 107 K CA 1.715 57.984 56.287 -0.030 0.000 0.927 107 K CB -0.196 32.283 32.500 -0.035 0.000 0.712 107 K HN 0.398 nan 8.250 nan 0.000 0.441 108 L N -0.181 121.007 121.223 -0.059 0.000 2.554 108 L HA 0.115 4.455 4.340 0.001 0.000 0.226 108 L C 0.839 177.691 176.870 -0.030 0.000 1.137 108 L CA 0.412 55.217 54.840 -0.059 0.000 0.863 108 L CB 0.022 42.010 42.059 -0.119 0.000 0.985 108 L HN 0.563 nan 8.230 nan 0.000 0.451 109 G N 1.224 110.012 108.800 -0.019 0.000 2.256 109 G HA2 -0.244 3.716 3.960 0.001 0.000 0.272 109 G HA3 -0.244 3.716 3.960 0.001 0.000 0.272 109 G C -0.290 174.627 174.900 0.028 0.000 1.076 109 G CA -0.289 44.815 45.100 0.007 0.000 0.882 109 G HN 0.114 nan 8.290 nan 0.000 0.497 110 L N 1.069 122.302 121.223 0.016 0.000 2.709 110 L HA 0.364 4.704 4.340 0.001 0.000 0.236 110 L C -0.509 176.411 176.870 0.083 0.000 1.266 110 L CA -2.073 52.803 54.840 0.060 0.000 0.987 110 L CB 1.101 43.128 42.059 -0.054 0.000 1.306 110 L HN 0.034 nan 8.230 nan 0.000 0.467 111 P HA -0.147 nan 4.420 nan 0.000 0.220 111 P C 0.642 178.010 177.300 0.114 0.000 1.148 111 P CA 1.068 64.223 63.100 0.091 0.000 0.803 111 P CB 0.293 32.035 31.700 0.070 0.000 0.782 112 D N -1.758 118.731 120.400 0.147 0.000 2.355 112 D HA -0.177 4.464 4.640 0.001 0.000 0.218 112 D C 1.924 178.325 176.300 0.168 0.000 1.004 112 D CA 0.120 54.221 54.000 0.168 0.000 0.880 112 D CB -1.272 39.644 40.800 0.194 0.000 0.911 112 D HN 0.138 nan 8.370 nan 0.000 0.528 113 Y N 1.755 122.011 120.300 -0.073 0.000 2.053 113 Y HA -0.287 4.264 4.550 0.001 0.000 0.277 113 Y C 2.088 177.786 175.900 -0.337 0.000 1.159 113 Y CA 2.088 59.920 58.100 -0.447 0.000 1.125 113 Y CB -0.357 37.638 38.460 -0.775 0.000 0.969 113 Y HN 0.122 nan 8.280 nan 0.000 0.492 114 H N -0.146 118.927 119.070 0.006 0.000 2.555 114 H HA -0.012 4.545 4.556 0.001 0.000 0.269 114 H C 1.757 177.052 175.328 -0.055 0.000 0.988 114 H CA 0.886 56.907 56.048 -0.044 0.000 1.178 114 H CB 0.255 30.037 29.762 0.033 0.000 1.373 114 H HN 0.360 nan 8.280 nan 0.000 0.588 115 K N 0.442 120.869 120.400 0.044 0.000 2.103 115 K HA -0.023 4.297 4.320 0.001 0.000 0.204 115 K C 1.844 178.438 176.600 -0.011 0.000 1.052 115 K CA 0.512 56.817 56.287 0.030 0.000 0.945 115 K CB 0.189 32.718 32.500 0.047 0.000 0.722 115 K HN 0.187 nan 8.250 nan 0.000 0.443 116 I N 0.708 121.248 120.570 -0.049 0.000 2.731 116 I HA -0.004 4.167 4.170 0.001 0.000 0.260 116 I C 0.813 176.846 176.117 -0.140 0.000 1.138 116 I CA -0.014 61.257 61.300 -0.049 0.000 1.461 116 I CB -0.120 37.917 38.000 0.062 0.000 1.128 116 I HN -0.076 nan 8.210 nan 0.000 0.438 117 I N 1.889 122.259 120.570 -0.332 0.000 2.307 117 I HA 0.202 4.372 4.170 0.001 0.000 0.289 117 I C 1.043 177.051 176.117 -0.180 0.000 1.021 117 I CA -0.225 60.857 61.300 -0.364 0.000 1.224 117 I CB 1.231 38.736 38.000 -0.825 0.000 1.376 117 I HN 0.006 nan 8.210 nan 0.000 0.470 118 K N 3.446 123.797 120.400 -0.082 0.000 2.323 118 K HA 0.108 4.428 4.320 0.001 0.000 0.197 118 K C 0.693 177.292 176.600 -0.001 0.000 1.043 118 K CA 0.585 56.859 56.287 -0.021 0.000 0.997 118 K CB 0.246 32.736 32.500 -0.016 0.000 0.807 118 K HN 0.506 nan 8.250 nan 0.000 0.497 119 Q N 1.252 121.045 119.800 -0.013 0.000 2.907 119 Q HA 0.217 4.558 4.340 0.001 0.000 0.262 119 Q C -2.483 173.522 176.000 0.007 0.000 0.997 119 Q CA -1.905 53.898 55.803 -0.001 0.000 0.797 119 Q CB 1.076 29.809 28.738 -0.008 0.000 1.228 119 Q HN -0.086 nan 8.270 nan 0.000 0.466 125 T N 2.141 116.664 114.554 -0.052 0.000 2.684 125 T HA -0.051 4.299 4.350 0.001 0.000 0.267 125 T C 2.371 176.956 174.700 -0.193 0.000 1.036 125 T CA 1.629 63.643 62.100 -0.143 0.000 1.148 125 T CB -0.226 68.554 68.868 -0.147 0.000 0.863 125 T HN 0.264 nan 8.240 nan 0.000 0.436 126 I N 0.800 121.264 120.570 -0.177 0.000 2.226 126 I HA -0.181 3.990 4.170 0.001 0.000 0.245 126 I C 2.605 178.648 176.117 -0.122 0.000 1.100 126 I CA 1.329 62.529 61.300 -0.166 0.000 1.374 126 I CB -0.327 37.425 38.000 -0.414 0.000 1.057 126 I HN 0.197 nan 8.210 nan 0.000 0.413 127 K N 1.180 121.490 120.400 -0.150 0.000 2.026 127 K HA -0.226 4.095 4.320 0.001 0.000 0.208 127 K C 2.396 178.855 176.600 -0.235 0.000 1.048 127 K CA 1.422 57.589 56.287 -0.199 0.000 0.929 127 K CB -0.110 32.181 32.500 -0.349 0.000 0.713 127 K HN 0.080 nan 8.250 nan 0.000 0.439 128 R N 0.506 120.875 120.500 -0.217 0.000 2.083 128 R HA -0.137 4.204 4.340 0.001 0.000 0.237 128 R C 2.386 178.549 176.300 -0.227 0.000 1.137 128 R CA 1.915 57.894 56.100 -0.202 0.000 0.951 128 R CB -0.082 30.108 30.300 -0.182 0.000 0.851 128 R HN 0.209 nan 8.270 nan 0.000 0.434 129 R N 0.094 120.415 120.500 -0.299 0.000 2.091 129 R HA -0.144 4.196 4.340 0.001 0.000 0.238 129 R C 2.395 178.546 176.300 -0.249 0.000 1.136 129 R CA 1.548 57.400 56.100 -0.414 0.000 0.959 129 R CB -0.414 29.380 30.300 -0.843 0.000 0.856 129 R HN 0.264 nan 8.270 nan 0.000 0.437 130 L N 0.517 121.663 121.223 -0.128 0.000 2.083 130 L HA -0.175 4.165 4.340 0.001 0.000 0.209 130 L C 2.153 178.858 176.870 -0.275 0.000 1.083 130 L CA 1.390 56.154 54.840 -0.127 0.000 0.752 130 L CB -0.285 41.602 42.059 -0.286 0.000 0.899 130 L HN 0.237 nan 8.230 nan 0.000 0.433 131 E N -0.126 119.899 120.200 -0.292 0.000 2.152 131 E HA -0.131 4.219 4.350 0.001 0.000 0.192 131 E C 1.055 177.612 176.600 -0.072 0.000 0.983 131 E CA 0.787 57.086 56.400 -0.169 0.000 0.818 131 E CB 0.077 29.700 29.700 -0.128 0.000 0.758 131 E HN 0.439 nan 8.360 nan 0.000 0.467 132 N N 1.089 119.744 118.700 -0.075 0.000 2.235 132 N HA 0.023 4.763 4.740 0.001 0.000 0.209 132 N C -0.750 174.767 175.510 0.013 0.000 1.122 132 N CA 0.066 53.099 53.050 -0.029 0.000 0.845 132 N CB 0.287 38.749 38.487 -0.043 0.000 1.004 132 N HN 0.070 nan 8.380 nan 0.000 0.499 133 N N 0.617 119.331 118.700 0.023 0.000 2.705 133 N HA -0.276 4.465 4.740 0.001 0.000 0.255 133 N C 0.274 175.835 175.510 0.086 0.000 1.008 133 N CA 0.365 53.461 53.050 0.076 0.000 0.742 133 N CB -1.600 36.940 38.487 0.088 0.000 0.906 133 N HN 0.547 nan 8.380 nan 0.000 0.541 134 Y N 0.029 120.236 120.300 -0.156 0.000 2.337 134 Y HA -0.005 4.546 4.550 0.001 0.000 0.293 134 Y C 0.386 176.126 175.900 -0.267 0.000 1.123 134 Y CA 0.772 58.712 58.100 -0.266 0.000 1.201 134 Y CB 0.209 38.394 38.460 -0.459 0.000 1.011 134 Y HN 0.167 nan 8.280 nan 0.000 0.545 135 Y N -0.190 120.125 120.300 0.025 0.000 2.319 135 Y HA 0.002 4.553 4.550 0.001 0.000 0.328 135 Y C 0.344 176.312 175.900 0.112 0.000 1.133 135 Y CA -1.077 56.997 58.100 -0.044 0.000 1.265 135 Y CB 0.279 38.790 38.460 0.085 0.000 1.218 135 Y HN 0.160 nan 8.280 nan 0.000 0.508 136 W N 1.206 122.557 121.300 0.085 0.000 2.539 136 W HA 0.398 5.058 4.660 0.000 0.000 0.281 136 W C 0.451 177.004 176.519 0.056 0.000 1.220 136 W CA 0.131 57.497 57.345 0.034 0.000 1.332 136 W CB -0.423 29.028 29.460 -0.015 0.000 1.095 136 W HN 0.476 nan 8.180 nan 0.000 0.571 137 A N -0.822 122.165 122.820 0.279 0.000 2.469 137 A HA 0.705 5.025 4.320 0.001 0.000 0.299 137 A C 1.024 178.668 177.584 0.100 0.000 1.098 137 A CA 0.028 52.164 52.037 0.166 0.000 0.737 137 A CB 1.023 20.105 19.000 0.137 0.000 1.312 137 A HN 0.025 nan 8.150 nan 0.000 0.414 138 A N 0.831 123.696 122.820 0.076 0.000 1.927 138 A HA -0.161 4.160 4.320 0.001 0.000 0.220 138 A C 2.321 179.917 177.584 0.021 0.000 1.185 138 A CA 3.009 55.073 52.037 0.044 0.000 0.639 138 A CB -1.239 17.799 19.000 0.062 0.000 0.820 138 A HN 1.898 nan 8.150 nan 0.000 0.451 139 S N -0.606 115.120 115.700 0.044 0.000 2.442 139 S HA -0.191 4.280 4.470 0.001 0.000 0.236 139 S C 1.765 176.386 174.600 0.036 0.000 1.007 139 S CA 1.392 59.625 58.200 0.055 0.000 0.965 139 S CB -0.320 62.917 63.200 0.060 0.000 0.773 139 S HN 0.734 nan 8.310 nan 0.000 0.504 140 E N 0.305 120.505 120.200 0.001 0.000 2.112 140 E HA -0.055 4.295 4.350 0.001 0.000 0.190 140 E C 1.312 177.798 176.600 -0.191 0.000 0.979 140 E CA 0.630 57.024 56.400 -0.010 0.000 0.814 140 E CB 0.030 29.778 29.700 0.079 0.000 0.762 140 E HN 0.635 nan 8.360 nan 0.000 0.460 144 D N 0.136 120.514 120.400 -0.037 0.000 2.097 144 D HA -0.070 4.570 4.640 0.001 0.000 0.195 144 D C 1.447 177.595 176.300 -0.254 0.000 0.989 144 D CA 1.180 55.105 54.000 -0.124 0.000 0.827 144 D CB -0.186 40.541 40.800 -0.122 0.000 0.966 144 D HN 0.174 nan 8.370 nan 0.000 0.456 145 F N 1.069 120.839 119.950 -0.300 0.000 2.091 145 F HA -0.215 4.312 4.527 0.000 0.000 0.299 145 F C 2.260 177.688 175.800 -0.620 0.000 1.103 145 F CA 1.450 59.073 58.000 -0.628 0.000 1.228 145 F CB -0.884 37.561 39.000 -0.924 0.000 0.984 145 F HN -0.023 nan 8.300 nan 0.000 0.477 146 N N -0.832 117.804 118.700 -0.107 0.000 2.104 146 N HA -0.130 4.611 4.740 0.001 0.000 0.190 146 N C 0.825 176.340 175.510 0.009 0.000 1.024 146 N CA 1.349 54.424 53.050 0.042 0.000 0.853 146 N CB -0.243 38.321 38.487 0.129 0.000 1.008 146 N HN 0.097 nan 8.380 nan 0.000 0.424 150 T N 1.374 115.905 114.554 -0.038 0.000 2.708 150 T HA -0.135 4.216 4.350 0.001 0.000 0.266 150 T C 1.615 176.327 174.700 0.021 0.000 1.037 150 T CA 1.958 64.094 62.100 0.059 0.000 1.146 150 T CB -0.354 68.595 68.868 0.136 0.000 0.865 150 T HN 0.094 nan 8.240 nan 0.000 0.435 151 N N 0.839 119.538 118.700 -0.002 0.000 2.060 151 N HA -0.148 4.593 4.740 0.001 0.000 0.195 151 N C 2.138 177.690 175.510 0.071 0.000 1.028 151 N CA 1.231 54.292 53.050 0.019 0.000 0.861 151 N CB -1.162 37.339 38.487 0.023 0.000 1.029 151 N HN 0.437 nan 8.380 nan 0.000 0.428 152 C N 0.399 119.708 119.300 0.015 0.000 2.413 152 C HA -0.142 4.318 4.460 0.001 0.000 0.276 152 C C 2.409 177.452 174.990 0.088 0.000 1.236 152 C CA 0.538 59.589 59.018 0.055 0.000 1.735 152 C CB -1.425 26.340 27.740 0.042 0.000 2.031 152 C HN 0.428 nan 8.230 nan 0.000 0.474 153 Y N 0.941 121.333 120.300 0.153 0.000 2.293 153 Y HA 0.046 4.597 4.550 0.001 0.000 0.291 153 Y C 2.329 178.271 175.900 0.070 0.000 1.137 153 Y CA 1.177 59.335 58.100 0.096 0.000 1.202 153 Y CB -0.815 37.689 38.460 0.073 0.000 0.990 153 Y HN 0.323 nan 8.280 nan 0.000 0.537 154 I N -1.813 118.885 120.570 0.213 0.000 2.333 154 I HA -0.287 3.884 4.170 0.001 0.000 0.246 154 I C 2.230 178.399 176.117 0.087 0.000 1.106 154 I CA 1.318 62.693 61.300 0.125 0.000 1.411 154 I CB -0.355 37.700 38.000 0.091 0.000 1.082 154 I HN 0.138 nan 8.210 nan 0.000 0.420 155 Y N 1.808 122.117 120.300 0.014 0.000 2.176 155 Y HA 0.025 4.575 4.550 0.001 0.000 0.291 155 Y C 1.329 177.254 175.900 0.042 0.000 1.122 155 Y CA 0.851 58.950 58.100 -0.003 0.000 1.128 155 Y CB -0.055 38.397 38.460 -0.013 0.000 1.005 155 Y HN 0.087 nan 8.280 nan 0.000 0.509 156 N N 2.113 120.850 118.700 0.062 0.000 2.503 156 N HA 0.033 4.773 4.740 0.001 0.000 0.267 156 N C -0.701 174.771 175.510 -0.063 0.000 1.214 156 N CA -0.128 52.916 53.050 -0.010 0.000 0.959 156 N CB 0.554 39.130 38.487 0.147 0.000 1.142 156 N HN 0.251 nan 8.380 nan 0.000 0.455 157 K N 1.576 121.930 120.400 -0.076 0.000 2.485 157 K HA 0.004 4.324 4.320 0.001 0.000 0.277 157 K C -1.474 175.125 176.600 -0.002 0.000 0.990 157 K CA -0.969 55.290 56.287 -0.046 0.000 0.994 157 K CB 0.227 32.701 32.500 -0.042 0.000 0.906 157 K HN 0.297 nan 8.250 nan 0.000 0.488 158 P HA -0.203 nan 4.420 nan 0.000 0.217 158 P C 1.009 178.315 177.300 0.010 0.000 1.148 158 P CA 1.466 64.572 63.100 0.009 0.000 0.834 158 P CB 0.081 31.777 31.700 -0.007 0.000 0.783 159 T N -5.622 108.933 114.554 0.001 0.000 3.129 159 T HA 0.055 4.405 4.350 0.001 0.000 0.251 159 T C 0.492 175.193 174.700 0.002 0.000 1.117 159 T CA -0.148 61.952 62.100 -0.000 0.000 1.034 159 T CB -0.591 68.274 68.868 -0.005 0.000 0.968 159 T HN -0.057 nan 8.240 nan 0.000 0.526 160 D N 2.756 123.160 120.400 0.008 0.000 2.424 160 D HA 0.129 4.770 4.640 0.001 0.000 0.244 160 D C 0.642 176.939 176.300 -0.004 0.000 1.134 160 D CA -0.317 53.685 54.000 0.005 0.000 0.881 160 D CB 0.995 41.805 40.800 0.016 0.000 1.191 160 D HN 0.079 nan 8.370 nan 0.000 0.445 161 D N 1.423 121.807 120.400 -0.027 0.000 2.158 161 D HA -0.179 4.462 4.640 0.001 0.000 0.197 161 D C 1.946 178.192 176.300 -0.090 0.000 0.995 161 D CA 0.563 54.523 54.000 -0.067 0.000 0.846 161 D CB -0.088 40.663 40.800 -0.082 0.000 0.941 161 D HN 0.394 nan 8.370 nan 0.000 0.456 162 I N 0.390 120.912 120.570 -0.079 0.000 2.315 162 I HA -0.271 3.899 4.170 0.001 0.000 0.251 162 I C 2.082 178.242 176.117 0.072 0.000 1.125 162 I CA 0.946 62.204 61.300 -0.070 0.000 1.392 162 I CB 0.092 38.023 38.000 -0.114 0.000 1.065 162 I HN -0.153 nan 8.210 nan 0.000 0.424 163 V N 0.350 120.321 119.914 0.095 0.000 2.343 163 V HA -0.190 3.931 4.120 0.001 0.000 0.247 163 V C 1.524 177.722 176.094 0.173 0.000 1.051 163 V CA 0.818 63.241 62.300 0.205 0.000 1.036 163 V CB -0.721 31.212 31.823 0.185 0.000 0.654 163 V HN 0.176 nan 8.190 nan 0.000 0.451 167 Q N 0.363 120.224 119.800 0.102 0.000 2.096 167 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 167 Q C 1.881 177.832 176.000 -0.081 0.000 0.982 167 Q CA 2.205 58.022 55.803 0.024 0.000 0.850 167 Q CB -0.247 28.507 28.738 0.027 0.000 0.901 167 Q HN 0.718 nan 8.270 nan 0.000 0.422 168 T N 1.382 115.931 114.554 -0.009 0.000 2.701 168 T HA -0.095 4.255 4.350 0.001 0.000 0.263 168 T C 1.909 176.523 174.700 -0.144 0.000 1.040 168 T CA 0.902 63.009 62.100 0.011 0.000 1.147 168 T CB -0.249 68.768 68.868 0.247 0.000 0.865 168 T HN 0.165 nan 8.240 nan 0.000 0.426 169 L N 0.717 121.809 121.223 -0.219 0.000 2.042 169 L HA -0.125 4.215 4.340 0.001 0.000 0.210 169 L C 2.769 179.423 176.870 -0.360 0.000 1.076 169 L CA 1.526 56.202 54.840 -0.274 0.000 0.749 169 L CB -0.503 41.468 42.059 -0.147 0.000 0.893 169 L HN 0.338 nan 8.230 nan 0.000 0.432 170 E N 0.450 120.171 120.200 -0.798 0.000 2.107 170 E HA -0.215 4.135 4.350 0.001 0.000 0.191 170 E C 2.139 178.594 176.600 -0.241 0.000 0.982 170 E CA 0.906 56.759 56.400 -0.912 0.000 0.809 170 E CB 0.188 29.221 29.700 -1.111 0.000 0.756 170 E HN 0.359 nan 8.360 nan 0.000 0.459 171 K N 0.264 120.553 120.400 -0.185 0.000 2.063 171 K HA -0.156 4.165 4.320 0.001 0.000 0.208 171 K C 2.071 178.641 176.600 -0.050 0.000 1.048 171 K CA 1.562 57.800 56.287 -0.081 0.000 0.928 171 K CB -0.124 32.339 32.500 -0.061 0.000 0.713 171 K HN 0.196 nan 8.250 nan 0.000 0.442 172 I N 0.149 120.689 120.570 -0.051 0.000 2.179 172 I HA -0.274 3.896 4.170 0.001 0.000 0.242 172 I C 2.154 178.272 176.117 0.001 0.000 1.088 172 I CA 1.003 62.294 61.300 -0.016 0.000 1.357 172 I CB -0.305 37.691 38.000 -0.006 0.000 1.051 172 I HN 0.080 nan 8.210 nan 0.000 0.409 173 F N 1.812 121.683 119.950 -0.132 0.000 2.063 173 F HA -0.299 4.229 4.527 0.000 0.000 0.298 173 F C 2.191 177.935 175.800 -0.094 0.000 1.109 173 F CA 1.896 59.805 58.000 -0.153 0.000 1.212 173 F CB -0.487 38.442 39.000 -0.118 0.000 0.973 173 F HN -0.099 nan 8.300 nan 0.000 0.480 174 L N -0.331 120.777 121.223 -0.191 0.000 2.056 174 L HA -0.210 4.131 4.340 0.001 0.000 0.207 174 L C 2.689 179.445 176.870 -0.190 0.000 1.078 174 L CA 1.003 55.687 54.840 -0.261 0.000 0.749 174 L CB -0.831 41.184 42.059 -0.074 0.000 0.901 174 L HN 0.191 nan 8.230 nan 0.000 0.433 175 Q N 0.276 120.011 119.800 -0.108 0.000 2.061 175 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 175 Q C 2.260 178.226 176.000 -0.056 0.000 0.984 175 Q CA 1.493 57.257 55.803 -0.065 0.000 0.846 175 Q CB -0.192 28.526 28.738 -0.033 0.000 0.902 175 Q HN 0.321 nan 8.270 nan 0.000 0.421 176 K N -0.117 120.246 120.400 -0.063 0.000 2.097 176 K HA -0.009 4.312 4.320 0.001 0.000 0.205 176 K C 2.168 178.806 176.600 0.065 0.000 1.050 176 K CA 0.464 56.768 56.287 0.029 0.000 0.938 176 K CB -0.696 31.799 32.500 -0.009 0.000 0.718 176 K HN 0.057 nan 8.250 nan 0.000 0.442 177 V N 1.713 121.527 119.914 -0.166 0.000 2.626 177 V HA -0.166 3.955 4.120 0.001 0.000 0.252 177 V C 2.270 178.263 176.094 -0.167 0.000 1.067 177 V CA 1.520 63.693 62.300 -0.212 0.000 1.081 177 V CB -0.664 30.839 31.823 -0.533 0.000 0.686 177 V HN 0.247 nan 8.190 nan 0.000 0.468 178 A N -0.981 121.758 122.820 -0.136 0.000 2.024 178 A HA -0.111 4.209 4.320 0.001 0.000 0.220 178 A C 1.699 179.218 177.584 -0.108 0.000 1.164 178 A CA 1.669 53.644 52.037 -0.104 0.000 0.643 178 A CB -0.193 18.762 19.000 -0.074 0.000 0.806 178 A HN 0.522 nan 8.150 nan 0.000 0.451 182 Q N 0.506 120.254 119.800 -0.088 0.000 2.432 182 Q HA 0.189 4.529 4.340 0.001 0.000 0.264 182 Q C 0.302 176.281 176.000 -0.035 0.000 1.035 182 Q CA 0.013 55.782 55.803 -0.056 0.000 0.908 182 Q CB 0.613 29.327 28.738 -0.040 0.000 1.280 182 Q HN 0.312 nan 8.270 nan 0.000 0.455 183 E N 1.632 121.820 120.200 -0.021 0.000 2.392 183 E HA 0.054 4.404 4.350 0.001 0.000 0.256 183 E C -0.131 176.469 176.600 -0.000 0.000 1.145 183 E CA -0.670 55.729 56.400 -0.002 0.000 0.929 183 E CB 0.567 30.271 29.700 0.007 0.000 0.998 183 E HN 0.496 nan 8.360 nan 0.000 0.442 184 E N 0.000 120.205 120.200 0.008 0.000 2.725 184 E HA 0.000 4.350 4.350 0.001 0.000 0.291 184 E CA 0.000 56.403 56.400 0.006 0.000 0.976 184 E CB 0.000 29.702 29.700 0.003 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440