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 3h32_1_D DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RScRGScSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.118 176.117 0.002 0.000 0.000 119 I CA 0.000 61.301 61.300 0.001 0.000 0.000 119 I CB 0.000 38.001 38.000 0.001 0.000 0.000 120 E N 2.997 123.199 120.200 0.002 0.000 2.472 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 120 E C 1.856 178.457 176.600 0.003 0.000 1.046 120 E CA 1.289 57.691 56.400 0.003 0.000 0.871 120 E CB 0.340 30.042 29.700 0.004 0.000 0.806 120 E HN 0.483 nan 8.360 nan 0.000 0.533 121 V N -1.396 118.519 119.914 0.002 0.000 2.626 121 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 121 V C 2.424 178.519 176.094 0.001 0.000 1.067 121 V CA 0.922 63.223 62.300 0.001 0.000 1.081 121 V CB -0.769 31.055 31.823 0.000 0.000 0.686 121 V HN 0.109 nan 8.190 nan 0.000 0.468 122 L N 0.208 121.432 121.223 0.002 0.000 1.932 122 L HA -0.176 4.164 4.340 -0.000 0.000 0.217 122 L C 2.890 179.761 176.870 0.002 0.000 1.077 122 L CA 2.718 57.559 54.840 0.001 0.000 0.765 122 L CB -0.307 41.752 42.059 0.001 0.000 0.888 122 L HN 0.293 nan 8.230 nan 0.000 0.433 123 K N -1.626 118.775 120.400 0.002 0.000 2.313 123 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 123 K C 2.072 178.674 176.600 0.004 0.000 1.061 123 K CA 0.063 56.352 56.287 0.003 0.000 0.980 123 K CB 0.109 32.611 32.500 0.003 0.000 0.888 123 K HN 0.048 nan 8.250 nan 0.000 0.502 124 R N 1.609 122.112 120.500 0.005 0.000 2.070 124 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 124 R C 1.944 178.249 176.300 0.009 0.000 1.138 124 R CA 1.228 57.333 56.100 0.007 0.000 0.936 124 R CB -0.163 30.141 30.300 0.007 0.000 0.839 124 R HN -0.063 nan 8.270 nan 0.000 0.429 125 K N 0.667 121.071 120.400 0.007 0.000 2.189 125 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 125 K C 2.052 178.657 176.600 0.008 0.000 1.046 125 K CA 1.540 57.831 56.287 0.007 0.000 0.928 125 K CB -0.787 31.715 32.500 0.003 0.000 0.720 125 K HN 0.128 nan 8.250 nan 0.000 0.458 126 V N 1.694 121.612 119.914 0.007 0.000 2.217 126 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 126 V C 2.392 178.493 176.094 0.013 0.000 1.050 126 V CA 2.323 64.628 62.300 0.007 0.000 1.007 126 V CB -0.672 31.155 31.823 0.006 0.000 0.639 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 I N 0.859 121.438 120.570 0.016 0.000 2.480 127 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 127 I C 2.685 178.822 176.117 0.033 0.000 1.124 127 I CA 1.386 62.699 61.300 0.021 0.000 1.444 127 I CB -0.826 37.184 38.000 0.015 0.000 1.098 127 I HN 0.493 nan 8.210 nan 0.000 0.428 128 E N 2.066 122.286 120.200 0.034 0.000 2.171 128 E HA -0.251 4.098 4.350 -0.000 0.000 0.197 128 E C 1.607 178.263 176.600 0.094 0.000 0.997 128 E CA 1.112 57.541 56.400 0.048 0.000 0.810 128 E CB -0.345 29.378 29.700 0.040 0.000 0.738 128 E HN 0.425 nan 8.360 nan 0.000 0.467 129 K N 1.113 121.563 120.400 0.083 0.000 2.167 129 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 129 K C 2.504 179.185 176.600 0.134 0.000 1.052 129 K CA 1.248 57.592 56.287 0.094 0.000 0.956 129 K CB -0.543 31.961 32.500 0.007 0.000 0.735 129 K HN 0.354 nan 8.250 nan 0.000 0.451 130 V N -0.256 119.717 119.914 0.098 0.000 2.720 130 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 130 V C 2.024 178.195 176.094 0.128 0.000 1.082 130 V CA 1.237 63.590 62.300 0.089 0.000 1.101 130 V CB -0.765 31.086 31.823 0.047 0.000 0.693 130 V HN 0.182 nan 8.190 nan 0.000 0.479 131 Q N 0.191 120.078 119.800 0.145 0.000 2.152 131 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 131 Q C 2.207 178.244 176.000 0.060 0.000 0.985 131 Q CA 2.374 58.212 55.803 0.059 0.000 0.863 131 Q CB -0.433 28.279 28.738 -0.042 0.000 0.904 131 Q HN 0.873 nan 8.270 nan 0.000 0.422 132 H N 0.588 119.657 119.070 -0.003 0.000 2.352 132 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 132 H C 2.091 177.417 175.328 -0.004 0.000 1.097 132 H CA 1.636 57.683 56.048 -0.003 0.000 1.311 132 H CB -0.624 29.136 29.762 -0.003 0.000 1.377 132 H HN 0.452 nan 8.280 nan 0.000 0.504 133 I N -1.270 119.386 120.570 0.143 0.000 2.546 133 I HA -0.122 4.048 4.170 -0.000 0.000 0.255 133 I C 2.225 178.368 176.117 0.043 0.000 1.163 133 I CA 1.110 62.450 61.300 0.067 0.000 1.457 133 I CB -0.226 37.798 38.000 0.041 0.000 1.092 133 I HN 0.046 nan 8.210 nan 0.000 0.434 134 Q N 1.718 121.544 119.800 0.044 0.000 1.975 134 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 134 Q C 2.231 178.238 176.000 0.013 0.000 0.990 134 Q CA 2.108 57.924 55.803 0.023 0.000 0.845 134 Q CB -0.387 28.362 28.738 0.018 0.000 0.913 134 Q HN 0.506 nan 8.270 nan 0.000 0.420 135 L N -0.027 121.201 121.223 0.008 0.000 2.131 135 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 135 L C 2.283 179.157 176.870 0.006 0.000 1.092 135 L CA 1.058 55.898 54.840 0.001 0.000 0.759 135 L CB -0.896 41.157 42.059 -0.010 0.000 0.903 135 L HN 0.370 nan 8.230 nan 0.000 0.435 136 L N -0.023 121.209 121.223 0.015 0.000 2.093 136 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 136 L C 2.632 179.507 176.870 0.008 0.000 1.085 136 L CA 1.544 56.393 54.840 0.015 0.000 0.755 136 L CB -0.489 41.586 42.059 0.025 0.000 0.904 136 L HN 0.279 nan 8.230 nan 0.000 0.435 137 Q N -1.027 118.779 119.800 0.009 0.000 2.170 137 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 137 Q C 1.772 177.772 176.000 0.001 0.000 0.976 137 Q CA 1.341 57.147 55.803 0.004 0.000 0.858 137 Q CB 0.141 28.883 28.738 0.007 0.000 0.907 137 Q HN 0.347 nan 8.270 nan 0.000 0.433 138 K N 0.143 120.544 120.400 0.002 0.000 2.137 138 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 138 K C 1.631 178.231 176.600 0.000 0.000 1.052 138 K CA 0.880 57.167 56.287 0.001 0.000 0.961 138 K CB -0.249 32.251 32.500 0.001 0.000 0.741 138 K HN 0.208 nan 8.250 nan 0.000 0.452 139 N N 0.935 119.636 118.700 0.001 0.000 2.223 139 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 139 N C 1.737 177.246 175.510 -0.002 0.000 1.016 139 N CA 1.353 54.403 53.050 0.000 0.000 0.863 139 N CB -0.138 38.350 38.487 0.001 0.000 0.983 139 N HN 0.074 nan 8.380 nan 0.000 0.429 140 V N -0.591 119.320 119.914 -0.006 0.000 2.427 140 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 140 V C 2.236 178.321 176.094 -0.015 0.000 1.051 140 V CA 1.570 63.862 62.300 -0.013 0.000 1.048 140 V CB -0.703 31.109 31.823 -0.017 0.000 0.666 140 V HN 0.261 nan 8.190 nan 0.000 0.456 141 R N 1.704 122.199 120.500 -0.009 0.000 2.070 141 R HA -0.067 4.273 4.340 -0.000 0.000 0.233 141 R C 2.279 178.581 176.300 0.003 0.000 1.137 141 R CA 1.941 58.038 56.100 -0.005 0.000 0.945 141 R CB -0.814 29.486 30.300 -0.000 0.000 0.845 141 R HN 0.499 nan 8.270 nan 0.000 0.430 142 A N 0.526 123.348 122.820 0.004 0.000 2.076 142 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 142 A C 2.049 179.639 177.584 0.011 0.000 1.160 142 A CA 1.626 53.668 52.037 0.009 0.000 0.653 142 A CB -0.449 18.555 19.000 0.006 0.000 0.801 142 A HN 0.588 nan 8.150 nan 0.000 0.455 143 Q N -0.260 119.543 119.800 0.004 0.000 2.033 143 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 143 Q C 1.917 177.922 176.000 0.009 0.000 0.970 143 Q CA 1.241 57.047 55.803 0.003 0.000 0.828 143 Q CB -0.344 28.388 28.738 -0.010 0.000 0.895 143 Q HN 0.610 nan 8.270 nan 0.000 0.440 144 L N -0.384 120.835 121.223 -0.008 0.000 1.971 144 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 144 L C 2.323 179.239 176.870 0.076 0.000 1.072 144 L CA 1.606 56.440 54.840 -0.009 0.000 0.758 144 L CB -0.779 41.262 42.059 -0.031 0.000 0.889 144 L HN 0.197 nan 8.230 nan 0.000 0.433 145 V N -0.184 119.767 119.914 0.062 0.000 2.287 145 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 145 V C 2.262 178.398 176.094 0.070 0.000 1.053 145 V CA 2.141 64.485 62.300 0.073 0.000 1.027 145 V CB -0.593 31.257 31.823 0.045 0.000 0.646 145 V HN 0.522 nan 8.190 nan 0.000 0.447 146 D N -0.817 119.613 120.400 0.051 0.000 2.218 146 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 146 D C 1.964 178.302 176.300 0.064 0.000 0.976 146 D CA 1.266 55.292 54.000 0.044 0.000 0.853 146 D CB 0.027 40.845 40.800 0.030 0.000 0.939 146 D HN 0.373 nan 8.370 nan 0.000 0.481 147 M N 0.318 119.975 119.600 0.095 0.000 2.160 147 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 147 M C 1.998 178.438 176.300 0.233 0.000 1.073 147 M CA 1.342 56.732 55.300 0.150 0.000 1.142 147 M CB -0.235 32.453 32.600 0.146 0.000 1.358 147 M HN -0.222 nan 8.290 nan 0.000 0.422 148 K N -0.355 120.230 120.400 0.309 0.000 2.089 148 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 148 K C 2.012 178.610 176.600 -0.003 0.000 1.048 148 K CA 1.890 58.283 56.287 0.178 0.000 0.926 148 K CB -0.097 32.521 32.500 0.196 0.000 0.714 148 K HN 0.368 nan 8.250 nan 0.000 0.448 149 R N 0.256 120.775 120.500 0.030 0.000 2.115 149 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 149 R C 2.409 178.706 176.300 -0.004 0.000 1.111 149 R CA 1.065 57.165 56.100 0.001 0.000 0.976 149 R CB -0.273 30.034 30.300 0.012 0.000 0.870 149 R HN 0.234 nan 8.270 nan 0.000 0.445 150 L N 0.492 121.726 121.223 0.019 0.000 2.017 150 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 150 L C 2.467 179.333 176.870 -0.007 0.000 1.073 150 L CA 1.272 56.122 54.840 0.016 0.000 0.745 150 L CB -0.380 41.703 42.059 0.040 0.000 0.894 150 L HN 0.125 nan 8.230 nan 0.000 0.432 151 E N 0.006 120.190 120.200 -0.028 0.000 2.065 151 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 151 E C 2.048 178.599 176.600 -0.081 0.000 1.016 151 E CA 1.767 58.117 56.400 -0.082 0.000 0.818 151 E CB -0.250 29.303 29.700 -0.246 0.000 0.749 151 E HN 0.212 nan 8.360 nan 0.000 0.453 152 V N 0.430 120.293 119.914 -0.086 0.000 2.223 152 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 152 V C 2.082 178.153 176.094 -0.038 0.000 1.045 152 V CA 2.250 64.511 62.300 -0.065 0.000 1.000 152 V CB -0.753 31.035 31.823 -0.059 0.000 0.635 152 V HN 0.310 nan 8.190 nan 0.000 0.445 153 D N -0.281 120.103 120.400 -0.026 0.000 2.116 153 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 153 D C 2.008 178.300 176.300 -0.014 0.000 0.998 153 D CA 1.582 55.573 54.000 -0.015 0.000 0.836 153 D CB -0.166 40.630 40.800 -0.008 0.000 0.951 153 D HN 0.409 nan 8.370 nan 0.000 0.449 154 I N 0.054 120.616 120.570 -0.013 0.000 2.179 154 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 154 I C 1.999 178.108 176.117 -0.014 0.000 1.088 154 I CA 1.297 62.591 61.300 -0.010 0.000 1.357 154 I CB -0.217 37.780 38.000 -0.005 0.000 1.051 154 I HN 0.100 nan 8.210 nan 0.000 0.409 155 D N 1.240 121.626 120.400 -0.022 0.000 2.104 155 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 155 D C 2.163 178.451 176.300 -0.019 0.000 0.994 155 D CA 1.592 55.578 54.000 -0.023 0.000 0.830 155 D CB -0.102 40.677 40.800 -0.035 0.000 0.959 155 D HN 0.293 nan 8.370 nan 0.000 0.452 156 I N 0.050 120.609 120.570 -0.019 0.000 2.208 156 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 156 I C 2.353 178.463 176.117 -0.011 0.000 1.097 156 I CA 0.976 62.267 61.300 -0.015 0.000 1.363 156 I CB -0.202 37.789 38.000 -0.015 0.000 1.051 156 I HN 0.044 nan 8.210 nan 0.000 0.413 157 K N 0.459 120.853 120.400 -0.009 0.000 2.097 157 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 157 K C 2.017 178.613 176.600 -0.006 0.000 1.049 157 K CA 1.158 57.441 56.287 -0.006 0.000 0.933 157 K CB -0.213 32.284 32.500 -0.005 0.000 0.717 157 K HN 0.290 nan 8.250 nan 0.000 0.442 158 I N 0.839 121.405 120.570 -0.007 0.000 2.208 158 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 158 I C 2.356 178.470 176.117 -0.006 0.000 1.097 158 I CA 1.202 62.499 61.300 -0.006 0.000 1.363 158 I CB -0.862 37.134 38.000 -0.007 0.000 1.051 158 I HN 0.081 nan 8.210 nan 0.000 0.413 159 R N 1.094 121.590 120.500 -0.007 0.000 2.120 159 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 159 R C 2.418 178.715 176.300 -0.005 0.000 1.123 159 R CA 1.399 57.495 56.100 -0.007 0.000 0.975 159 R CB -0.383 29.912 30.300 -0.008 0.000 0.866 159 R HN 0.276 nan 8.270 nan 0.000 0.446 160 S N -1.030 114.667 115.700 -0.005 0.000 2.419 160 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 160 S C 1.868 176.466 174.600 -0.003 0.000 1.016 160 S CA 1.108 59.305 58.200 -0.004 0.000 0.974 160 S CB -0.426 62.772 63.200 -0.004 0.000 0.786 160 S HN 0.451 nan 8.310 nan 0.000 0.492 161 c N 1.837 120.435 118.600 -0.003 0.000 2.485 161 c HA 0.137 4.707 4.570 -0.000 0.000 0.283 161 c C 2.670 176.759 174.090 -0.002 0.000 1.478 161 c CA 0.154 56.482 56.329 -0.002 0.000 1.741 161 c CB -1.418 41.091 42.510 -0.002 0.000 1.675 161 c HN 0.453 nan 8.230 nan 0.000 0.573 162 R N 0.656 121.155 120.500 -0.003 0.000 2.093 162 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 162 R C 1.920 178.218 176.300 -0.002 0.000 1.101 162 R CA 1.522 57.620 56.100 -0.003 0.000 0.979 162 R CB -0.628 29.670 30.300 -0.003 0.000 0.877 162 R HN 0.510 nan 8.270 nan 0.000 0.441 163 G N -0.593 108.205 108.800 -0.002 0.000 3.379 163 G HA2 0.113 4.073 3.960 -0.000 0.000 0.253 163 G HA3 0.113 4.073 3.960 -0.000 0.000 0.253 163 G C 0.235 175.134 174.900 -0.002 0.000 1.262 163 G CA 0.028 45.127 45.100 -0.002 0.000 0.959 163 G HN 0.313 nan 8.290 nan 0.000 0.524 164 S N -1.446 114.253 115.700 -0.002 0.000 5.096 164 S HA 0.037 4.507 4.470 -0.000 0.000 0.162 164 S C 0.618 175.218 174.600 -0.001 0.000 1.106 164 S CA -0.245 57.954 58.200 -0.001 0.000 1.330 164 S CB 0.127 63.326 63.200 -0.001 0.000 1.881 164 S HN 0.266 nan 8.310 nan 0.000 0.584 165 c N 4.582 123.181 118.600 -0.001 0.000 2.642 165 c HA 0.333 4.903 4.570 -0.000 0.000 0.420 165 c C 2.461 176.550 174.090 -0.001 0.000 1.349 165 c CA 0.432 56.761 56.329 -0.001 0.000 1.821 165 c CB -0.020 42.490 42.510 -0.001 0.000 2.637 165 c HN 0.839 nan 8.230 nan 0.000 0.605 166 S N 4.196 119.896 115.700 -0.001 0.000 2.404 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 166 S C 0.874 175.474 174.600 -0.001 0.000 1.046 166 S CA 1.165 59.364 58.200 -0.001 0.000 1.135 166 S CB -0.170 63.030 63.200 -0.000 0.000 1.056 166 S HN 0.825 nan 8.310 nan 0.000 0.426 167 R N 1.242 121.741 120.500 -0.001 0.000 2.700 167 R HA 0.743 5.083 4.340 -0.000 0.000 0.253 167 R C -0.891 175.409 176.300 -0.001 0.000 1.091 167 R CA -0.109 55.990 56.100 -0.001 0.000 1.104 167 R CB 1.570 31.870 30.300 -0.001 0.000 1.202 167 R HN 0.522 nan 8.270 nan 0.000 0.532 168 A N 2.091 124.911 122.820 -0.001 0.000 2.353 168 A HA 0.268 4.588 4.320 -0.000 0.000 0.299 168 A C -0.824 176.759 177.584 -0.002 0.000 1.089 168 A CA -0.679 51.357 52.037 -0.002 0.000 0.736 168 A CB 1.159 20.157 19.000 -0.003 0.000 1.195 168 A HN 0.537 nan 8.150 nan 0.000 0.447 169 L N 2.857 124.079 121.223 -0.002 0.000 2.513 169 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 169 L C 0.410 177.279 176.870 -0.002 0.000 1.187 169 L CA 0.453 55.293 54.840 -0.001 0.000 0.895 169 L CB 0.652 42.711 42.059 -0.000 0.000 1.147 169 L HN 0.842 nan 8.230 nan 0.000 0.483 170 A N 6.988 129.807 122.820 -0.002 0.000 2.260 170 A HA 0.729 5.049 4.320 -0.000 0.000 0.308 170 A C -0.365 177.217 177.584 -0.002 0.000 1.254 170 A CA -0.659 51.377 52.037 -0.003 0.000 0.874 170 A CB 0.522 19.520 19.000 -0.003 0.000 1.153 170 A HN 0.834 nan 8.150 nan 0.000 0.527 171 R N 1.449 121.947 120.500 -0.004 0.000 2.668 171 R HA 0.697 5.037 4.340 -0.000 0.000 0.272 171 R C -1.428 174.868 176.300 -0.007 0.000 1.019 171 R CA -0.813 55.284 56.100 -0.004 0.000 0.894 171 R CB 0.683 30.982 30.300 -0.002 0.000 1.228 171 R HN 0.372 nan 8.270 nan 0.000 0.460 172 E N 0.917 121.114 120.200 -0.006 0.000 2.249 172 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 172 E C -0.792 175.798 176.600 -0.016 0.000 1.016 172 E CA -0.632 55.762 56.400 -0.009 0.000 0.830 172 E CB 1.727 31.424 29.700 -0.004 0.000 1.081 172 E HN 0.405 nan 8.360 nan 0.000 0.395 173 V N 3.020 122.915 119.914 -0.031 0.000 2.394 173 V HA 0.210 4.330 4.120 -0.000 0.000 0.282 173 V C -0.358 175.699 176.094 -0.062 0.000 1.031 173 V CA -0.713 61.552 62.300 -0.058 0.000 0.881 173 V CB 1.569 33.343 31.823 -0.081 0.000 0.982 173 V HN 0.602 nan 8.190 nan 0.000 0.451 174 D N 3.508 123.872 120.400 -0.061 0.000 2.443 174 D HA 0.422 5.062 4.640 -0.000 0.000 0.221 174 D C 0.498 176.748 176.300 -0.084 0.000 1.097 174 D CA -0.392 53.593 54.000 -0.024 0.000 0.865 174 D CB 1.383 42.217 40.800 0.056 0.000 1.034 174 D HN 0.276 nan 8.370 nan 0.000 0.511 175 L N 3.588 124.762 121.223 -0.081 0.000 2.202 175 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 175 L C 2.124 179.022 176.870 0.046 0.000 1.083 175 L CA 0.840 55.623 54.840 -0.094 0.000 0.790 175 L CB -0.740 41.272 42.059 -0.078 0.000 0.942 175 L HN 0.299 nan 8.230 nan 0.000 0.452 176 K N 0.903 121.331 120.400 0.046 0.000 1.988 176 K HA -0.283 4.037 4.320 -0.000 0.000 0.221 176 K C 1.911 178.575 176.600 0.106 0.000 1.053 176 K CA 2.278 58.603 56.287 0.063 0.000 0.959 176 K CB -0.833 31.692 32.500 0.041 0.000 0.728 176 K HN 0.263 nan 8.250 nan 0.000 0.447 177 D N -1.487 118.992 120.400 0.132 0.000 2.157 177 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 177 D C 1.710 178.103 176.300 0.155 0.000 1.004 177 D CA 1.708 55.789 54.000 0.135 0.000 0.854 177 D CB -0.226 40.666 40.800 0.154 0.000 0.936 177 D HN 0.368 nan 8.370 nan 0.000 0.446 178 Y N 1.017 121.318 120.300 0.001 0.000 2.049 178 Y HA -0.100 4.450 4.550 -0.000 0.000 0.277 178 Y C 2.575 178.475 175.900 0.001 0.000 1.143 178 Y CA 1.549 59.650 58.100 0.001 0.000 1.115 178 Y CB -0.799 37.661 38.460 0.001 0.000 0.975 178 Y HN 0.106 nan 8.280 nan 0.000 0.487 179 E N -0.458 119.854 120.200 0.187 0.000 2.171 179 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 179 E C 1.763 178.398 176.600 0.057 0.000 0.997 179 E CA 1.304 57.761 56.400 0.096 0.000 0.810 179 E CB -0.170 29.572 29.700 0.069 0.000 0.738 179 E HN 0.407 nan 8.360 nan 0.000 0.467 180 D N 0.657 121.091 120.400 0.056 0.000 2.084 180 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 180 D C 1.881 178.186 176.300 0.009 0.000 0.990 180 D CA 1.119 55.137 54.000 0.029 0.000 0.826 180 D CB 0.005 40.822 40.800 0.029 0.000 0.971 180 D HN 0.138 nan 8.370 nan 0.000 0.453 181 Q N -0.261 119.535 119.800 -0.007 0.000 2.224 181 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 181 Q C 2.241 178.223 176.000 -0.029 0.000 0.970 181 Q CA 0.772 56.552 55.803 -0.037 0.000 0.865 181 Q CB 0.054 28.735 28.738 -0.095 0.000 0.922 181 Q HN 0.425 nan 8.270 nan 0.000 0.445 182 Q N 0.421 120.216 119.800 -0.008 0.000 2.061 182 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 182 Q C 1.867 177.869 176.000 0.003 0.000 0.984 182 Q CA 1.224 57.029 55.803 0.003 0.000 0.846 182 Q CB 0.118 28.874 28.738 0.030 0.000 0.902 182 Q HN 0.229 nan 8.270 nan 0.000 0.421 183 K N 0.238 120.643 120.400 0.007 0.000 2.147 183 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 183 K C 2.076 178.676 176.600 0.000 0.000 1.049 183 K CA 1.143 57.433 56.287 0.006 0.000 0.936 183 K CB -0.040 32.465 32.500 0.008 0.000 0.722 183 K HN 0.344 nan 8.250 nan 0.000 0.446 184 Q N 0.503 120.301 119.800 -0.005 0.000 2.084 184 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 184 Q C 2.117 178.112 176.000 -0.008 0.000 0.978 184 Q CA 0.795 56.593 55.803 -0.008 0.000 0.844 184 Q CB -0.119 28.611 28.738 -0.013 0.000 0.898 184 Q HN 0.212 nan 8.270 nan 0.000 0.426 185 L N 1.490 122.707 121.223 -0.011 0.000 2.141 185 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 185 L C 2.197 179.065 176.870 -0.004 0.000 1.094 185 L CA 1.721 56.555 54.840 -0.010 0.000 0.763 185 L CB -0.782 41.269 42.059 -0.014 0.000 0.908 185 L HN 0.343 nan 8.230 nan 0.000 0.437 186 E N -0.679 119.520 120.200 -0.001 0.000 2.285 186 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 186 E C 1.802 178.402 176.600 0.001 0.000 0.997 186 E CA 0.547 56.948 56.400 0.002 0.000 0.845 186 E CB 0.181 29.883 29.700 0.004 0.000 0.782 186 E HN 0.594 nan 8.360 nan 0.000 0.491 187 Q N 0.170 119.970 119.800 0.000 0.000 2.245 187 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 187 Q C 0.905 176.905 176.000 -0.000 0.000 0.955 187 Q CA 0.957 56.760 55.803 0.000 0.000 0.870 187 Q CB 0.539 29.277 28.738 -0.001 0.000 0.945 187 Q HN 0.167 nan 8.270 nan 0.000 0.461 188 V N -0.868 119.045 119.914 -0.001 0.000 2.217 188 V HA 0.233 4.353 4.120 -0.000 0.000 0.264 188 V C 0.318 176.412 176.094 0.001 0.000 1.107 188 V CA -0.332 61.968 62.300 -0.001 0.000 0.913 188 V CB -0.201 31.620 31.823 -0.002 0.000 1.153 188 V HN 0.023 nan 8.190 nan 0.000 0.469 189 I N 2.450 123.021 120.570 0.001 0.000 5.513 189 I HA 0.634 4.804 4.170 -0.000 0.000 0.233 189 I C 1.278 177.397 176.117 0.003 0.000 0.920 189 I CA 0.364 61.666 61.300 0.002 0.000 1.843 189 I CB -0.393 37.608 38.000 0.002 0.000 1.466 189 I HN 0.580 nan 8.210 nan 0.000 0.469 190 A N 1.545 124.367 122.820 0.003 0.000 2.271 190 A HA 0.621 4.941 4.320 -0.000 0.000 0.317 190 A C 0.235 177.821 177.584 0.003 0.000 1.245 190 A CA -0.187 51.852 52.037 0.003 0.000 0.857 190 A CB 0.269 19.270 19.000 0.003 0.000 1.175 190 A HN 0.673 nan 8.150 nan 0.000 0.512 191 K N 1.655 122.057 120.400 0.004 0.000 2.657 191 K HA 0.081 4.401 4.320 -0.000 0.000 0.126 191 K C -1.428 175.174 176.600 0.004 0.000 1.333 191 K CA -0.398 55.891 56.287 0.003 0.000 1.072 191 K CB -0.290 32.212 32.500 0.003 0.000 1.240 191 K HN 0.546 nan 8.250 nan 0.000 0.388 192 D N 0.000 120.403 120.400 0.005 0.000 0.000 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 192 D CA 0.000 54.004 54.000 0.007 0.000 0.000 192 D CB 0.000 40.806 40.800 0.009 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000