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 1fza_1_D DATA FIRST_RESID 111 DATA SEQUENCE VSEDLRSRIE VLKRKVIEKV QHIQLLQKNV RAQLVDMKRL EVDIDIKIRS DATA SEQUENCE CRGSCSRALA REVDLKDYED QQKQLEQVIA KDLLP 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 111 V HA 0.000 nan 4.120 nan 0.000 0.244 111 V C 0.000 176.094 176.094 0.000 0.000 1.182 111 V CA 0.000 62.300 62.300 0.000 0.000 1.235 111 V CB 0.000 31.823 31.823 0.000 0.000 1.184 112 S N 0.242 115.942 115.700 0.000 0.000 2.387 112 S HA 0.614 5.084 4.470 -0.000 0.000 0.211 112 S C 0.040 174.640 174.600 0.000 0.000 1.055 112 S CA 0.066 58.266 58.200 0.000 0.000 1.133 112 S CB 1.518 64.718 63.200 0.000 0.000 1.235 112 S HN 0.468 nan 8.310 nan 0.000 0.425 113 E N 2.453 122.653 120.200 0.000 0.000 2.275 113 E HA 0.234 4.583 4.350 -0.000 0.000 0.239 113 E C -0.475 176.125 176.600 0.000 0.000 0.897 113 E CA 0.226 56.626 56.400 0.000 0.000 1.044 113 E CB -0.130 29.570 29.700 0.000 0.000 1.416 113 E HN 0.663 nan 8.360 nan 0.000 0.513 114 D N 0.282 120.682 120.400 0.000 0.000 2.433 114 D HA 0.118 4.758 4.640 -0.000 0.000 0.274 114 D C 0.157 176.457 176.300 0.000 0.000 1.344 114 D CA 0.557 54.557 54.000 -0.000 0.000 0.989 114 D CB 0.361 41.161 40.800 -0.000 0.000 1.116 114 D HN 0.051 nan 8.370 nan 0.000 0.533 115 L N 2.344 123.567 121.223 0.000 0.000 1.835 115 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 115 L C 1.163 178.033 176.870 0.001 0.000 1.220 115 L CA 0.185 55.025 54.840 0.000 0.000 1.307 115 L CB 0.174 42.233 42.059 0.000 0.000 2.618 115 L HN 0.223 nan 8.230 nan 0.000 0.514 116 R N -1.497 119.004 120.500 0.001 0.000 2.517 116 R HA 0.231 4.571 4.340 -0.000 0.000 0.265 116 R C 1.651 177.952 176.300 0.001 0.000 0.921 116 R CA 0.875 56.976 56.100 0.001 0.000 1.054 116 R CB 0.532 30.833 30.300 0.001 0.000 1.340 116 R HN 0.228 nan 8.270 nan 0.000 0.551 117 S N 1.340 117.041 115.700 0.001 0.000 2.399 117 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 117 S C 1.198 175.798 174.600 0.001 0.000 1.022 117 S CA 0.715 58.915 58.200 0.001 0.000 0.983 117 S CB -0.063 63.138 63.200 0.000 0.000 0.803 117 S HN 0.447 nan 8.310 nan 0.000 0.480 118 R N 0.811 121.311 120.500 0.001 0.000 4.160 118 R HA 0.234 4.574 4.340 -0.000 0.000 0.216 118 R C 0.627 176.928 176.300 0.001 0.000 2.009 118 R CA 0.289 56.389 56.100 0.000 0.000 1.664 118 R CB -0.677 29.623 30.300 0.000 0.000 1.216 118 R HN 0.476 nan 8.270 nan 0.000 0.648 119 I N -1.435 119.135 120.570 0.001 0.000 4.147 119 I HA 0.003 4.173 4.170 -0.000 0.000 0.278 119 I C 1.146 177.265 176.117 0.002 0.000 1.133 119 I CA -0.146 61.155 61.300 0.002 0.000 1.317 119 I CB 0.308 38.309 38.000 0.002 0.000 1.688 119 I HN 0.010 nan 8.210 nan 0.000 0.432 120 E N 1.615 121.817 120.200 0.002 0.000 2.046 120 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 120 E C 2.177 178.779 176.600 0.003 0.000 0.982 120 E CA 1.830 58.232 56.400 0.003 0.000 0.800 120 E CB -0.180 29.521 29.700 0.003 0.000 0.756 120 E HN 0.476 nan 8.360 nan 0.000 0.449 121 V N -0.989 118.926 119.914 0.002 0.000 2.970 121 V HA -0.054 4.065 4.120 -0.000 0.000 0.260 121 V C 1.825 177.919 176.094 0.000 0.000 1.100 121 V CA 1.008 63.309 62.300 0.001 0.000 1.122 121 V CB -0.278 31.545 31.823 -0.000 0.000 0.721 121 V HN 0.156 nan 8.190 nan 0.000 0.483 122 L N -0.432 120.792 121.223 0.001 0.000 2.208 122 L HA 0.198 4.538 4.340 -0.000 0.000 0.196 122 L C 2.639 179.511 176.870 0.003 0.000 1.130 122 L CA 1.522 56.362 54.840 0.001 0.000 0.791 122 L CB -0.682 41.377 42.059 0.001 0.000 0.969 122 L HN 0.206 nan 8.230 nan 0.000 0.468 123 K N 0.323 120.726 120.400 0.004 0.000 1.988 123 K HA -0.277 4.042 4.320 -0.000 0.000 0.221 123 K C 2.024 178.629 176.600 0.008 0.000 1.053 123 K CA 1.814 58.105 56.287 0.006 0.000 0.959 123 K CB -0.769 31.734 32.500 0.005 0.000 0.728 123 K HN 0.127 nan 8.250 nan 0.000 0.447 124 R N 1.614 122.118 120.500 0.008 0.000 2.154 124 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 124 R C 1.867 178.174 176.300 0.012 0.000 1.155 124 R CA 1.643 57.749 56.100 0.011 0.000 0.979 124 R CB -0.128 30.178 30.300 0.010 0.000 0.869 124 R HN 0.066 nan 8.270 nan 0.000 0.452 125 K N -0.526 119.878 120.400 0.007 0.000 2.021 125 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 125 K C 2.051 178.653 176.600 0.005 0.000 1.047 125 K CA 1.316 57.605 56.287 0.003 0.000 0.943 125 K CB -0.703 31.794 32.500 -0.003 0.000 0.725 125 K HN 0.093 nan 8.250 nan 0.000 0.439 126 V N 2.161 122.078 119.914 0.005 0.000 2.490 126 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 126 V C 2.259 178.363 176.094 0.017 0.000 1.061 126 V CA 1.164 63.468 62.300 0.007 0.000 1.064 126 V CB -0.388 31.439 31.823 0.006 0.000 0.670 126 V HN 0.152 nan 8.190 nan 0.000 0.461 127 I N -0.068 120.514 120.570 0.020 0.000 2.233 127 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 127 I C 2.518 178.662 176.117 0.046 0.000 1.093 127 I CA 1.522 62.838 61.300 0.027 0.000 1.380 127 I CB -1.090 36.923 38.000 0.021 0.000 1.067 127 I HN 0.444 nan 8.210 nan 0.000 0.413 128 E N 0.875 121.104 120.200 0.049 0.000 2.160 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 128 E C 1.891 178.565 176.600 0.125 0.000 0.991 128 E CA 1.077 57.530 56.400 0.088 0.000 0.810 128 E CB 0.255 29.994 29.700 0.065 0.000 0.742 128 E HN 0.225 nan 8.360 nan 0.000 0.466 129 K N 0.053 120.483 120.400 0.050 0.000 2.243 129 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 129 K C 1.979 178.616 176.600 0.061 0.000 1.051 129 K CA 0.311 56.610 56.287 0.020 0.000 0.970 129 K CB -0.129 32.360 32.500 -0.019 0.000 0.755 129 K HN 0.093 nan 8.250 nan 0.000 0.465 130 V N 1.039 120.988 119.914 0.058 0.000 2.719 130 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 130 V C 2.265 178.400 176.094 0.068 0.000 1.065 130 V CA 1.335 63.666 62.300 0.051 0.000 1.086 130 V CB -0.032 31.810 31.823 0.032 0.000 0.700 130 V HN 0.216 nan 8.190 nan 0.000 0.467 131 Q N -0.290 119.563 119.800 0.089 0.000 2.061 131 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 131 Q C 2.025 178.057 176.000 0.054 0.000 0.984 131 Q CA 2.351 58.192 55.803 0.063 0.000 0.846 131 Q CB -0.328 28.448 28.738 0.065 0.000 0.902 131 Q HN 0.800 nan 8.270 nan 0.000 0.421 132 H N -0.793 118.278 119.070 0.002 0.000 2.293 132 H HA -0.096 4.460 4.556 0.000 0.000 0.300 132 H C 1.722 177.051 175.328 0.002 0.000 1.082 132 H CA 1.605 57.654 56.048 0.002 0.000 1.308 132 H CB -0.204 29.559 29.762 0.002 0.000 1.375 132 H HN 0.175 nan 8.280 nan 0.000 0.495 133 I N 1.174 121.827 120.570 0.139 0.000 2.145 133 I HA -0.333 3.837 4.170 -0.000 0.000 0.244 133 I C 2.386 178.530 176.117 0.044 0.000 1.075 133 I CA 1.836 63.179 61.300 0.072 0.000 1.332 133 I CB -1.301 36.729 38.000 0.050 0.000 1.033 133 I HN 0.524 nan 8.210 nan 0.000 0.410 134 Q N 0.309 120.130 119.800 0.034 0.000 2.172 134 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 134 Q C 2.264 178.267 176.000 0.005 0.000 0.964 134 Q CA 1.149 56.962 55.803 0.017 0.000 0.855 134 Q CB -0.593 28.153 28.738 0.012 0.000 0.918 134 Q HN 0.438 nan 8.270 nan 0.000 0.444 135 L N 0.640 121.860 121.223 -0.006 0.000 2.049 135 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 135 L C 2.201 179.063 176.870 -0.014 0.000 1.074 135 L CA 1.350 56.174 54.840 -0.027 0.000 0.749 135 L CB -0.931 41.083 42.059 -0.075 0.000 0.907 135 L HN 0.501 nan 8.230 nan 0.000 0.439 136 L N 1.081 122.306 121.223 0.002 0.000 2.013 136 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 136 L C 2.846 179.725 176.870 0.017 0.000 1.073 136 L CA 2.652 57.503 54.840 0.019 0.000 0.753 136 L CB -0.951 41.139 42.059 0.051 0.000 0.890 136 L HN 0.643 nan 8.230 nan 0.000 0.432 137 Q N -0.356 119.455 119.800 0.018 0.000 2.096 137 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 137 Q C 1.977 177.983 176.000 0.010 0.000 0.982 137 Q CA 1.870 57.683 55.803 0.016 0.000 0.850 137 Q CB -0.442 28.306 28.738 0.016 0.000 0.901 137 Q HN 0.463 nan 8.270 nan 0.000 0.422 138 K N 0.419 120.821 120.400 0.004 0.000 2.057 138 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 138 K C 1.992 178.592 176.600 -0.001 0.000 1.049 138 K CA 1.340 57.627 56.287 -0.001 0.000 0.931 138 K CB -0.091 32.405 32.500 -0.006 0.000 0.714 138 K HN 0.230 nan 8.250 nan 0.000 0.440 139 N N 0.551 119.250 118.700 -0.001 0.000 2.120 139 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 139 N C 1.799 177.311 175.510 0.003 0.000 1.024 139 N CA 1.219 54.268 53.050 -0.001 0.000 0.852 139 N CB -0.339 38.148 38.487 -0.001 0.000 1.003 139 N HN -0.031 nan 8.380 nan 0.000 0.424 140 V N 1.245 121.165 119.914 0.009 0.000 2.287 140 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 140 V C 2.437 178.538 176.094 0.011 0.000 1.053 140 V CA 1.873 64.182 62.300 0.014 0.000 1.027 140 V CB -0.736 31.099 31.823 0.020 0.000 0.646 140 V HN 0.295 nan 8.190 nan 0.000 0.447 141 R N 1.400 121.906 120.500 0.009 0.000 2.136 141 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 141 R C 2.234 178.531 176.300 -0.004 0.000 1.131 141 R CA 2.482 58.586 56.100 0.005 0.000 0.937 141 R CB -0.797 29.504 30.300 0.003 0.000 0.863 141 R HN 0.458 nan 8.270 nan 0.000 0.435 142 A N 0.288 123.103 122.820 -0.008 0.000 1.933 142 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 142 A C 2.182 179.754 177.584 -0.020 0.000 1.175 142 A CA 1.595 53.622 52.037 -0.016 0.000 0.628 142 A CB -0.702 18.289 19.000 -0.014 0.000 0.814 142 A HN 0.670 nan 8.150 nan 0.000 0.444 143 Q N -1.100 118.694 119.800 -0.010 0.000 2.170 143 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 143 Q C 1.914 177.903 176.000 -0.017 0.000 0.976 143 Q CA 1.397 57.195 55.803 -0.009 0.000 0.858 143 Q CB -0.152 28.589 28.738 0.005 0.000 0.907 143 Q HN 0.546 nan 8.270 nan 0.000 0.433 144 L N -0.364 120.852 121.223 -0.012 0.000 2.044 144 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 144 L C 2.165 178.970 176.870 -0.108 0.000 1.075 144 L CA 1.203 56.031 54.840 -0.019 0.000 0.747 144 L CB -0.461 41.612 42.059 0.024 0.000 0.903 144 L HN 0.023 nan 8.230 nan 0.000 0.435 145 V N -0.505 119.361 119.914 -0.081 0.000 2.720 145 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 145 V C 1.933 177.956 176.094 -0.119 0.000 1.082 145 V CA 1.906 64.145 62.300 -0.102 0.000 1.101 145 V CB -0.749 31.038 31.823 -0.060 0.000 0.693 145 V HN 0.468 nan 8.190 nan 0.000 0.479 146 D N -1.017 119.326 120.400 -0.094 0.000 2.137 146 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 146 D C 2.208 178.435 176.300 -0.121 0.000 0.970 146 D CA 0.767 54.717 54.000 -0.084 0.000 0.837 146 D CB -0.077 40.694 40.800 -0.049 0.000 0.981 146 D HN 0.149 nan 8.370 nan 0.000 0.475 147 M N 0.433 119.942 119.600 -0.152 0.000 2.117 147 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 147 M C 2.012 178.050 176.300 -0.437 0.000 1.065 147 M CA 1.365 56.546 55.300 -0.197 0.000 1.114 147 M CB -0.749 31.793 32.600 -0.096 0.000 1.361 147 M HN -0.052 nan 8.290 nan 0.000 0.408 148 K N 0.020 120.020 120.400 -0.668 0.000 1.978 148 K HA -0.170 4.149 4.320 -0.000 0.000 0.214 148 K C 2.117 178.539 176.600 -0.297 0.000 1.049 148 K CA 1.721 57.580 56.287 -0.713 0.000 0.939 148 K CB -0.048 32.163 32.500 -0.483 0.000 0.721 148 K HN 0.202 nan 8.250 nan 0.000 0.441 149 R N 0.436 120.818 120.500 -0.196 0.000 2.096 149 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 149 R C 2.345 178.599 176.300 -0.078 0.000 1.139 149 R CA 1.486 57.523 56.100 -0.106 0.000 0.952 149 R CB -0.551 29.700 30.300 -0.081 0.000 0.854 149 R HN 0.259 nan 8.270 nan 0.000 0.436 150 L N 1.323 122.496 121.223 -0.084 0.000 1.989 150 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 150 L C 2.305 179.165 176.870 -0.018 0.000 1.071 150 L CA 2.099 56.913 54.840 -0.042 0.000 0.749 150 L CB -0.835 41.203 42.059 -0.034 0.000 0.890 150 L HN 0.173 nan 8.230 nan 0.000 0.431 151 E N -0.289 119.903 120.200 -0.015 0.000 2.033 151 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 151 E C 2.047 178.672 176.600 0.042 0.000 1.011 151 E CA 2.477 58.912 56.400 0.058 0.000 0.815 151 E CB -0.509 29.290 29.700 0.166 0.000 0.755 151 E HN 0.309 nan 8.360 nan 0.000 0.451 152 V N 0.900 120.822 119.914 0.014 0.000 2.233 152 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 152 V C 2.294 178.392 176.094 0.006 0.000 1.050 152 V CA 2.379 64.686 62.300 0.012 0.000 1.010 152 V CB -1.000 30.818 31.823 -0.009 0.000 0.637 152 V HN 0.415 nan 8.190 nan 0.000 0.444 153 D N -0.266 120.131 120.400 -0.006 0.000 2.172 153 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 153 D C 1.934 178.236 176.300 0.003 0.000 0.999 153 D CA 1.640 55.638 54.000 -0.004 0.000 0.856 153 D CB -0.192 40.602 40.800 -0.010 0.000 0.934 153 D HN 0.474 nan 8.370 nan 0.000 0.453 154 I N -0.016 120.558 120.570 0.008 0.000 2.226 154 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 154 I C 2.033 178.158 176.117 0.014 0.000 1.100 154 I CA 1.336 62.644 61.300 0.012 0.000 1.374 154 I CB -0.295 37.716 38.000 0.019 0.000 1.057 154 I HN 0.099 nan 8.210 nan 0.000 0.413 155 D N 1.249 121.660 120.400 0.019 0.000 2.133 155 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 155 D C 2.093 178.401 176.300 0.013 0.000 0.997 155 D CA 1.660 55.672 54.000 0.019 0.000 0.840 155 D CB -0.045 40.770 40.800 0.025 0.000 0.947 155 D HN 0.317 nan 8.370 nan 0.000 0.452 156 I N 0.033 120.609 120.570 0.010 0.000 2.163 156 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 156 I C 2.239 178.359 176.117 0.005 0.000 1.081 156 I CA 0.847 62.151 61.300 0.006 0.000 1.353 156 I CB -0.285 37.717 38.000 0.004 0.000 1.054 156 I HN -0.040 nan 8.210 nan 0.000 0.407 157 K N 0.820 121.223 120.400 0.005 0.000 2.286 157 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 157 K C 1.850 178.454 176.600 0.005 0.000 1.045 157 K CA 1.376 57.665 56.287 0.004 0.000 0.935 157 K CB -0.339 32.164 32.500 0.004 0.000 0.737 157 K HN 0.470 nan 8.250 nan 0.000 0.460 158 I N 0.865 121.439 120.570 0.007 0.000 2.585 158 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 158 I C 2.523 178.644 176.117 0.006 0.000 1.129 158 I CA 0.431 61.735 61.300 0.007 0.000 1.455 158 I CB -0.139 37.866 38.000 0.009 0.000 1.111 158 I HN 0.155 nan 8.210 nan 0.000 0.433 159 R N 1.442 121.946 120.500 0.006 0.000 2.075 159 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 159 R C 2.265 178.568 176.300 0.004 0.000 1.126 159 R CA 1.757 57.860 56.100 0.005 0.000 0.963 159 R CB -1.163 29.141 30.300 0.006 0.000 0.858 159 R HN 0.325 nan 8.270 nan 0.000 0.435 160 S N 0.463 116.165 115.700 0.004 0.000 2.440 160 S HA -0.201 4.269 4.470 -0.000 0.000 0.240 160 S C 2.028 176.630 174.600 0.003 0.000 1.014 160 S CA 1.168 59.369 58.200 0.003 0.000 0.980 160 S CB -0.728 62.473 63.200 0.003 0.000 0.775 160 S HN 0.529 nan 8.310 nan 0.000 0.499 161 C N 1.371 120.673 119.300 0.003 0.000 2.562 161 C HA 0.323 4.782 4.460 -0.000 0.000 0.266 161 C C 2.709 177.701 174.990 0.003 0.000 1.382 161 C CA -0.004 59.016 59.018 0.003 0.000 1.742 161 C CB -1.560 26.182 27.740 0.004 0.000 1.812 161 C HN 0.657 nan 8.230 nan 0.000 0.559 162 R N 0.267 120.769 120.500 0.003 0.000 2.189 162 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 162 R C 1.860 178.162 176.300 0.002 0.000 1.074 162 R CA 1.399 57.501 56.100 0.003 0.000 0.991 162 R CB -0.320 29.982 30.300 0.003 0.000 0.883 162 R HN 0.559 nan 8.270 nan 0.000 0.457 163 G N -1.589 107.213 108.800 0.002 0.000 3.284 163 G HA2 0.039 3.999 3.960 -0.000 0.000 0.236 163 G HA3 0.039 3.999 3.960 -0.000 0.000 0.236 163 G C 0.491 175.392 174.900 0.002 0.000 1.158 163 G CA -0.144 44.958 45.100 0.002 0.000 0.774 163 G HN 0.210 nan 8.290 nan 0.000 0.545 164 S N -1.206 114.495 115.700 0.002 0.000 3.171 164 S HA 0.124 4.594 4.470 -0.000 0.000 0.258 164 S C 0.902 175.503 174.600 0.002 0.000 1.083 164 S CA -0.107 58.094 58.200 0.002 0.000 0.801 164 S CB 0.329 63.530 63.200 0.002 0.000 0.831 164 S HN 0.337 nan 8.310 nan 0.000 0.462 165 C N 1.621 120.923 119.300 0.002 0.000 2.403 165 C HA 0.523 4.982 4.460 -0.000 0.000 0.361 165 C C 2.392 177.383 174.990 0.002 0.000 1.274 165 C CA -0.315 58.704 59.018 0.002 0.000 2.433 165 C CB 0.977 28.718 27.740 0.002 0.000 2.323 165 C HN 0.559 nan 8.230 nan 0.000 0.614 166 S N -0.118 115.583 115.700 0.002 0.000 2.382 166 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 166 S C 0.777 175.378 174.600 0.002 0.000 1.027 166 S CA 1.276 59.477 58.200 0.002 0.000 0.991 166 S CB -0.094 63.107 63.200 0.002 0.000 0.823 166 S HN 0.756 nan 8.310 nan 0.000 0.469 167 R N -0.427 120.074 120.500 0.002 0.000 2.626 167 R HA 0.612 4.952 4.340 -0.000 0.000 0.274 167 R C -1.772 174.529 176.300 0.003 0.000 1.031 167 R CA -0.346 55.755 56.100 0.002 0.000 0.898 167 R CB 1.602 31.904 30.300 0.002 0.000 1.222 167 R HN 0.188 nan 8.270 nan 0.000 0.455 168 A N 3.929 126.751 122.820 0.003 0.000 2.340 168 A HA 0.439 4.759 4.320 -0.000 0.000 0.331 168 A C -0.933 176.654 177.584 0.004 0.000 1.140 168 A CA -0.775 51.264 52.037 0.003 0.000 0.801 168 A CB 1.290 20.292 19.000 0.004 0.000 1.234 168 A HN 0.584 nan 8.150 nan 0.000 0.469 169 L N 2.377 123.603 121.223 0.005 0.000 2.500 169 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 169 L C 0.760 177.633 176.870 0.005 0.000 1.149 169 L CA 0.403 55.246 54.840 0.005 0.000 0.897 169 L CB 0.289 42.351 42.059 0.006 0.000 1.178 169 L HN 0.784 nan 8.230 nan 0.000 0.473 170 A N 7.197 130.019 122.820 0.005 0.000 2.807 170 A HA 0.457 4.777 4.320 -0.000 0.000 0.307 170 A C 0.303 177.890 177.584 0.005 0.000 1.532 170 A CA -0.579 51.461 52.037 0.005 0.000 1.215 170 A CB -0.359 18.643 19.000 0.003 0.000 1.127 170 A HN 0.765 nan 8.150 nan 0.000 0.543 171 R N 0.598 121.102 120.500 0.007 0.000 2.807 171 R HA 0.701 5.040 4.340 -0.000 0.000 0.276 171 R C -0.258 176.048 176.300 0.010 0.000 0.979 171 R CA -0.765 55.340 56.100 0.008 0.000 0.928 171 R CB 0.796 31.102 30.300 0.010 0.000 1.191 171 R HN 0.444 nan 8.270 nan 0.000 0.471 172 E N 1.234 121.440 120.200 0.009 0.000 3.751 172 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 172 E C -0.370 176.241 176.600 0.019 0.000 1.086 172 E CA -0.786 55.621 56.400 0.012 0.000 1.579 172 E CB 0.546 30.250 29.700 0.007 0.000 1.666 172 E HN 0.546 nan 8.360 nan 0.000 0.655 173 V N -1.855 118.072 119.914 0.023 0.000 4.595 173 V HA 0.158 4.278 4.120 -0.000 0.000 0.378 173 V C -0.994 175.125 176.094 0.042 0.000 1.195 173 V CA -0.713 61.612 62.300 0.041 0.000 1.916 173 V CB -0.114 31.744 31.823 0.058 0.000 0.546 173 V HN 0.783 nan 8.190 nan 0.000 0.480 174 D N 2.465 122.871 120.400 0.010 0.000 2.487 174 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 174 D C 0.710 177.016 176.300 0.009 0.000 1.154 174 D CA 0.205 54.205 54.000 -0.001 0.000 0.876 174 D CB 1.971 42.754 40.800 -0.029 0.000 1.161 174 D HN 0.517 nan 8.370 nan 0.000 0.478 175 L N 2.113 123.364 121.223 0.046 0.000 2.416 175 L HA -0.086 4.254 4.340 -0.000 0.000 0.216 175 L C 2.362 179.264 176.870 0.053 0.000 1.098 175 L CA -0.204 54.701 54.840 0.109 0.000 0.840 175 L CB -0.347 41.776 42.059 0.107 0.000 0.981 175 L HN 0.288 nan 8.230 nan 0.000 0.462 176 K N 0.258 120.664 120.400 0.009 0.000 2.052 176 K HA -0.289 4.031 4.320 -0.000 0.000 0.215 176 K C 1.511 178.094 176.600 -0.029 0.000 1.053 176 K CA 1.859 58.142 56.287 -0.005 0.000 0.934 176 K CB -0.978 31.512 32.500 -0.017 0.000 0.717 176 K HN 0.262 nan 8.250 nan 0.000 0.450 177 D N 0.149 120.491 120.400 -0.096 0.000 2.092 177 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 177 D C 2.147 178.369 176.300 -0.130 0.000 0.994 177 D CA 1.166 55.070 54.000 -0.159 0.000 0.828 177 D CB -0.197 40.434 40.800 -0.283 0.000 0.963 177 D HN 0.207 nan 8.370 nan 0.000 0.450 178 Y N 1.558 121.859 120.300 0.001 0.000 2.165 178 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 178 Y C 2.532 178.433 175.900 0.001 0.000 1.155 178 Y CA 0.840 58.941 58.100 0.001 0.000 1.164 178 Y CB -0.528 37.932 38.460 0.001 0.000 0.978 178 Y HN 0.018 nan 8.280 nan 0.000 0.513 179 E N 0.344 120.628 120.200 0.141 0.000 2.070 179 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 179 E C 1.724 178.357 176.600 0.055 0.000 1.004 179 E CA 1.562 58.011 56.400 0.082 0.000 0.805 179 E CB -0.416 29.316 29.700 0.053 0.000 0.744 179 E HN 0.490 nan 8.360 nan 0.000 0.451 180 D N 0.854 121.274 120.400 0.034 0.000 2.120 180 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 180 D C 2.106 178.424 176.300 0.030 0.000 0.994 180 D CA 1.510 55.522 54.000 0.020 0.000 0.838 180 D CB -0.414 40.386 40.800 -0.001 0.000 0.976 180 D HN 0.231 nan 8.370 nan 0.000 0.447 181 Q N 0.452 120.275 119.800 0.039 0.000 2.152 181 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 181 Q C 2.009 178.041 176.000 0.052 0.000 0.985 181 Q CA 1.009 56.840 55.803 0.047 0.000 0.863 181 Q CB -0.608 28.171 28.738 0.068 0.000 0.904 181 Q HN 0.472 nan 8.270 nan 0.000 0.422 182 Q N 0.712 120.553 119.800 0.069 0.000 2.173 182 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 182 Q C 1.918 177.938 176.000 0.034 0.000 0.989 182 Q CA 1.663 57.498 55.803 0.054 0.000 0.872 182 Q CB -0.076 28.698 28.738 0.060 0.000 0.909 182 Q HN 0.220 nan 8.270 nan 0.000 0.420 183 K N 0.437 120.855 120.400 0.031 0.000 2.128 183 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 183 K C 2.010 178.621 176.600 0.018 0.000 1.050 183 K CA 0.909 57.209 56.287 0.021 0.000 0.966 183 K CB 0.042 32.553 32.500 0.019 0.000 0.759 183 K HN 0.136 nan 8.250 nan 0.000 0.454 184 Q N 0.090 119.901 119.800 0.019 0.000 1.985 184 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 184 Q C 1.927 177.936 176.000 0.016 0.000 0.996 184 Q CA 1.882 57.694 55.803 0.016 0.000 0.851 184 Q CB -0.485 28.262 28.738 0.015 0.000 0.921 184 Q HN 0.231 nan 8.270 nan 0.000 0.418 185 L N 1.403 122.637 121.223 0.019 0.000 2.043 185 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 185 L C 2.079 178.958 176.870 0.015 0.000 1.075 185 L CA 2.222 57.073 54.840 0.018 0.000 0.752 185 L CB -0.812 41.260 42.059 0.022 0.000 0.891 185 L HN 0.180 nan 8.230 nan 0.000 0.432 186 E N -0.709 119.500 120.200 0.015 0.000 2.160 186 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 186 E C 2.171 178.777 176.600 0.010 0.000 0.991 186 E CA 1.566 57.972 56.400 0.012 0.000 0.810 186 E CB -0.335 29.373 29.700 0.012 0.000 0.742 186 E HN 0.723 nan 8.360 nan 0.000 0.466 187 Q N -0.044 119.762 119.800 0.010 0.000 2.033 187 Q HA -0.057 4.283 4.340 -0.000 0.000 0.196 187 Q C 2.152 178.157 176.000 0.009 0.000 0.970 187 Q CA 1.440 57.248 55.803 0.009 0.000 0.828 187 Q CB -0.191 28.553 28.738 0.009 0.000 0.895 187 Q HN 0.287 nan 8.270 nan 0.000 0.440 188 V N 1.831 121.751 119.914 0.010 0.000 2.764 188 V HA -0.211 3.909 4.120 -0.000 0.000 0.261 188 V C 1.652 177.752 176.094 0.009 0.000 1.108 188 V CA 1.087 63.393 62.300 0.010 0.000 1.129 188 V CB -0.507 31.323 31.823 0.011 0.000 0.701 188 V HN 0.288 nan 8.190 nan 0.000 0.495 189 I N 0.616 121.191 120.570 0.009 0.000 2.270 189 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 189 I C 1.160 177.281 176.117 0.007 0.000 1.164 189 I CA 0.038 61.342 61.300 0.008 0.000 1.680 189 I CB -0.222 37.782 38.000 0.007 0.000 1.494 189 I HN 0.196 nan 8.210 nan 0.000 0.767 190 A N 4.593 127.417 122.820 0.007 0.000 2.666 190 A HA 0.435 4.755 4.320 -0.000 0.000 0.221 190 A C 0.578 178.166 177.584 0.006 0.000 2.097 190 A CA 0.605 52.645 52.037 0.006 0.000 0.835 190 A CB 0.367 19.370 19.000 0.006 0.000 1.409 190 A HN 0.426 nan 8.150 nan 0.000 0.531 191 K N -2.478 117.926 120.400 0.006 0.000 2.575 191 K HA 0.503 4.822 4.320 -0.000 0.000 0.279 191 K C -1.353 175.252 176.600 0.007 0.000 0.969 191 K CA -0.117 56.174 56.287 0.006 0.000 0.868 191 K CB 1.692 34.195 32.500 0.005 0.000 1.457 191 K HN 0.233 nan 8.250 nan 0.000 0.426 192 D N 0.259 120.663 120.400 0.008 0.000 3.000 192 D HA 0.323 4.963 4.640 -0.000 0.000 0.190 192 D C -0.667 175.638 176.300 0.008 0.000 1.503 192 D CA 0.113 54.119 54.000 0.009 0.000 1.496 192 D CB 0.344 41.152 40.800 0.012 0.000 1.163 192 D HN 0.319 nan 8.370 nan 0.000 0.231 193 L N 0.886 122.115 121.223 0.009 0.000 2.333 193 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 193 L C -0.404 176.470 176.870 0.007 0.000 1.010 193 L CA -0.411 54.434 54.840 0.008 0.000 0.818 193 L CB 2.428 44.493 42.059 0.010 0.000 1.306 193 L HN 0.151 nan 8.230 nan 0.000 0.430 194 L N 1.460 122.687 121.223 0.006 0.000 2.376 194 L HA 0.482 4.822 4.340 -0.000 0.000 0.153 194 L C -1.804 175.068 176.870 0.005 0.000 1.272 194 L CA 0.116 54.959 54.840 0.005 0.000 1.005 194 L CB -0.941 41.121 42.059 0.004 0.000 2.027 194 L HN 0.483 nan 8.230 nan 0.000 0.495 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.102 63.100 0.004 0.000 0.800 195 P CB 0.000 31.702 31.700 0.003 0.000 0.726