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 2b7k_1_D DATA FIRST_RESID 113 DATA SEQUENCE PSLGGPFHLE DMYGNEFTEK NLLGKFSIIY FGFSNCPDIC PDELDKLGLW DATA SEQUENCE LNTLSSKYGI TLQPLFITCD PARDSPAVLK EYLSDFHPSI LGLTGTFDEV DATA SEQUENCE KNACKKYRVY FSTPPNVKPG QDYLVDHSIF FYLMDPEGQF VDALGRNYDE DATA SEQUENCE KTGVDKIVEH VKSY 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.283 177.300 -0.028 0.000 1.155 113 P CA 0.000 63.101 63.100 0.001 0.000 0.800 113 P CB 0.000 31.712 31.700 0.020 0.000 0.726 114 S N -0.143 115.569 115.700 0.019 0.000 2.442 114 S HA 0.022 4.491 4.470 -0.001 0.000 0.236 114 S C 0.684 175.190 174.600 -0.156 0.000 1.007 114 S CA 0.894 59.085 58.200 -0.016 0.000 0.965 114 S CB -0.198 63.053 63.200 0.085 0.000 0.773 114 S HN 0.464 nan 8.310 nan 0.000 0.504 115 L N -0.210 120.871 121.223 -0.237 0.000 2.513 115 L HA 0.688 5.028 4.340 -0.001 0.000 0.261 115 L C 0.006 176.556 176.870 -0.534 0.000 0.945 115 L CA 1.152 55.689 54.840 -0.505 0.000 0.848 115 L CB 1.295 42.751 42.059 -1.004 0.000 1.334 115 L HN 0.540 nan 8.230 nan 0.000 0.407 116 G N 2.182 110.509 108.800 -0.788 0.000 2.582 116 G HA2 0.503 4.462 3.960 -0.001 0.000 0.222 116 G HA3 0.503 4.462 3.960 -0.001 0.000 0.222 116 G C -0.113 174.581 174.900 -0.343 0.000 1.311 116 G CA -0.177 44.303 45.100 -1.033 0.000 0.915 116 G HN 2.236 nan 8.290 nan 0.000 0.528 117 G N -1.451 107.307 108.800 -0.070 0.000 2.350 117 G HA2 0.655 4.615 3.960 -0.001 0.000 0.282 117 G HA3 0.655 4.615 3.960 -0.001 0.000 0.282 117 G C -3.241 171.745 174.900 0.143 0.000 1.314 117 G CA 0.457 45.572 45.100 0.025 0.000 0.915 117 G HN 1.272 nan 8.290 nan 0.000 0.499 118 P HA 0.536 nan 4.420 nan 0.000 0.268 118 P C -1.026 176.364 177.300 0.150 0.000 1.205 118 P CA 0.333 63.427 63.100 -0.010 0.000 0.771 118 P CB 0.415 32.096 31.700 -0.031 0.000 0.858 119 F N -1.211 118.798 119.950 0.098 0.000 2.693 119 F HA 0.543 5.069 4.527 -0.001 0.000 0.309 119 F C -1.549 174.357 175.800 0.177 0.000 1.129 119 F CA -1.172 56.908 58.000 0.133 0.000 0.948 119 F CB 1.435 40.532 39.000 0.161 0.000 1.315 119 F HN 0.431 nan 8.300 nan 0.000 0.447 120 H N 2.668 121.924 119.070 0.310 0.000 3.013 120 H HA 0.770 5.325 4.556 -0.001 0.000 0.326 120 H C -1.733 173.748 175.328 0.255 0.000 0.973 120 H CA -0.619 55.552 56.048 0.205 0.000 1.369 120 H CB 1.125 30.941 29.762 0.090 0.000 1.598 120 H HN 0.762 nan 8.280 nan 0.000 0.518 121 L N 2.754 124.325 121.223 0.580 0.000 2.161 121 L HA 0.490 4.829 4.340 -0.001 0.000 0.248 121 L C -0.757 176.318 176.870 0.342 0.000 1.088 121 L CA -1.062 53.984 54.840 0.343 0.000 0.987 121 L CB 2.151 44.365 42.059 0.259 0.000 1.563 121 L HN 0.658 nan 8.230 nan 0.000 0.472 122 E N -0.597 119.728 120.200 0.208 0.000 2.314 122 E HA 0.389 4.738 4.350 -0.001 0.000 0.272 122 E C -1.962 174.705 176.600 0.113 0.000 0.884 122 E CA -0.937 55.577 56.400 0.190 0.000 0.753 122 E CB 2.203 31.981 29.700 0.130 0.000 1.213 122 E HN 0.503 nan 8.360 nan 0.000 0.432 123 D N 2.291 122.767 120.400 0.127 0.000 2.411 123 D HA 0.021 4.660 4.640 -0.001 0.000 0.251 123 D C 1.372 177.631 176.300 -0.068 0.000 1.201 123 D CA -0.692 53.309 54.000 0.001 0.000 0.996 123 D CB 0.487 41.331 40.800 0.073 0.000 1.101 123 D HN 0.701 nan 8.370 nan 0.000 0.504 124 M N -1.622 117.826 119.600 -0.253 0.000 2.700 124 M HA -0.002 4.477 4.480 -0.001 0.000 0.249 124 M C 0.198 176.321 176.300 -0.296 0.000 1.082 124 M CA 1.000 56.123 55.300 -0.295 0.000 1.077 124 M CB -0.631 31.747 32.600 -0.370 0.000 1.477 124 M HN 0.364 nan 8.290 nan 0.000 0.529 125 Y N 0.439 120.784 120.300 0.074 0.000 2.467 125 Y HA 0.449 4.998 4.550 -0.001 0.000 0.250 125 Y C 1.737 177.681 175.900 0.074 0.000 1.155 125 Y CA 0.020 58.162 58.100 0.070 0.000 1.249 125 Y CB 0.698 39.201 38.460 0.073 0.000 1.146 125 Y HN 0.516 nan 8.280 nan 0.000 0.524 126 G N 0.210 109.112 108.800 0.169 0.000 2.195 126 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.246 126 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.246 126 G C -0.039 174.957 174.900 0.161 0.000 0.984 126 G CA -0.288 44.897 45.100 0.143 0.000 0.633 126 G HN 0.295 nan 8.290 nan 0.000 0.525 127 N N 1.217 120.040 118.700 0.204 0.000 2.508 127 N HA 0.291 5.031 4.740 -0.001 0.000 0.264 127 N C 0.330 175.974 175.510 0.224 0.000 1.216 127 N CA 0.083 53.254 53.050 0.202 0.000 0.943 127 N CB 0.958 39.585 38.487 0.233 0.000 1.113 127 N HN 0.680 nan 8.380 nan 0.000 0.447 128 E N 0.786 121.106 120.200 0.200 0.000 2.383 128 E HA 0.114 4.463 4.350 -0.001 0.000 0.264 128 E C -1.336 175.420 176.600 0.261 0.000 1.050 128 E CA -0.031 56.512 56.400 0.238 0.000 0.896 128 E CB 0.474 30.279 29.700 0.175 0.000 0.982 128 E HN 0.350 nan 8.360 nan 0.000 0.424 129 F N 3.496 123.533 119.950 0.146 0.000 2.617 129 F HA 0.275 4.801 4.527 -0.001 0.000 0.325 129 F C -0.595 175.273 175.800 0.113 0.000 1.179 129 F CA -0.255 57.822 58.000 0.128 0.000 0.965 129 F CB 1.536 40.644 39.000 0.179 0.000 1.232 129 F HN 0.522 nan 8.300 nan 0.000 0.461 130 T N 1.004 115.410 114.554 -0.247 0.000 2.807 130 T HA 0.296 4.645 4.350 -0.001 0.000 0.277 130 T C 0.801 175.020 174.700 -0.802 0.000 1.006 130 T CA -0.280 61.546 62.100 -0.458 0.000 1.006 130 T CB 1.414 70.005 68.868 -0.460 0.000 1.274 130 T HN 0.538 nan 8.240 nan 0.000 0.569 131 E N 0.469 119.989 120.200 -1.134 0.000 2.265 131 E HA -0.132 4.218 4.350 -0.001 0.000 0.196 131 E C 1.272 177.662 176.600 -0.351 0.000 0.996 131 E CA 0.920 56.864 56.400 -0.762 0.000 0.832 131 E CB -0.339 29.044 29.700 -0.529 0.000 0.756 131 E HN 0.519 nan 8.360 nan 0.000 0.491 132 K N 1.012 121.192 120.400 -0.367 0.000 2.211 132 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 132 K C 1.309 177.743 176.600 -0.276 0.000 1.050 132 K CA 0.950 57.080 56.287 -0.261 0.000 0.945 132 K CB -0.434 31.922 32.500 -0.241 0.000 0.732 132 K HN 0.222 nan 8.250 nan 0.000 0.451 133 N N 0.647 119.079 118.700 -0.447 0.000 2.550 133 N HA 0.005 4.745 4.740 -0.001 0.000 0.186 133 N C 1.387 176.752 175.510 -0.243 0.000 1.110 133 N CA 0.296 53.021 53.050 -0.542 0.000 0.912 133 N CB -0.029 37.593 38.487 -1.441 0.000 0.968 133 N HN 0.107 nan 8.380 nan 0.000 0.448 134 L N -0.130 121.038 121.223 -0.093 0.000 2.375 134 L HA 0.131 4.471 4.340 -0.001 0.000 0.215 134 L C 0.303 177.167 176.870 -0.011 0.000 1.108 134 L CA 0.079 54.958 54.840 0.065 0.000 0.830 134 L CB -0.154 42.000 42.059 0.159 0.000 0.959 134 L HN 0.119 nan 8.230 nan 0.000 0.457 135 L N 0.194 121.381 121.223 -0.061 0.000 2.485 135 L HA 0.161 4.500 4.340 -0.001 0.000 0.275 135 L C 1.352 178.180 176.870 -0.070 0.000 1.207 135 L CA 0.757 55.553 54.840 -0.072 0.000 0.855 135 L CB 0.156 42.170 42.059 -0.074 0.000 1.114 135 L HN 0.331 nan 8.230 nan 0.000 0.485 136 G N 1.595 110.343 108.800 -0.086 0.000 2.194 136 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.236 136 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.236 136 G C 0.037 174.887 174.900 -0.084 0.000 0.987 136 G CA 0.324 45.383 45.100 -0.069 0.000 0.635 136 G HN 0.746 nan 8.290 nan 0.000 0.520 137 K N -1.377 118.947 120.400 -0.126 0.000 2.571 137 K HA 0.686 5.005 4.320 -0.001 0.000 0.289 137 K C -1.300 175.181 176.600 -0.198 0.000 1.028 137 K CA -1.304 54.917 56.287 -0.109 0.000 0.895 137 K CB 0.680 33.192 32.500 0.020 0.000 1.534 137 K HN 0.020 nan 8.250 nan 0.000 0.421 138 F N 1.610 121.527 119.950 -0.055 0.000 2.424 138 F HA 0.306 4.832 4.527 -0.001 0.000 0.356 138 F C -0.020 175.787 175.800 0.011 0.000 1.110 138 F CA 0.314 58.280 58.000 -0.057 0.000 1.161 138 F CB 1.654 40.605 39.000 -0.081 0.000 1.115 138 F HN 0.394 nan 8.300 nan 0.000 0.507 139 S N 4.998 120.820 115.700 0.205 0.000 2.537 139 S HA 0.638 5.108 4.470 -0.001 0.000 0.301 139 S C -0.812 173.925 174.600 0.228 0.000 1.092 139 S CA -0.706 57.617 58.200 0.205 0.000 1.048 139 S CB 1.829 65.157 63.200 0.214 0.000 1.053 139 S HN 0.569 nan 8.310 nan 0.000 0.501 140 I N 3.313 124.011 120.570 0.214 0.000 2.447 140 I HA 0.524 4.693 4.170 -0.001 0.000 0.287 140 I C -1.628 174.668 176.117 0.298 0.000 1.023 140 I CA -0.917 60.542 61.300 0.265 0.000 1.083 140 I CB 0.549 38.670 38.000 0.202 0.000 1.245 140 I HN 0.594 nan 8.210 nan 0.000 0.434 141 I N 7.555 128.337 120.570 0.353 0.000 2.412 141 I HA 0.356 4.526 4.170 -0.001 0.000 0.296 141 I C -1.336 174.996 176.117 0.359 0.000 0.987 141 I CA -0.786 60.633 61.300 0.198 0.000 1.180 141 I CB 1.846 39.801 38.000 -0.075 0.000 1.340 141 I HN 0.511 nan 8.210 nan 0.000 0.455 142 Y N 5.542 125.835 120.300 -0.012 0.000 2.406 142 Y HA 0.502 5.051 4.550 -0.001 0.000 0.340 142 Y C -1.439 174.252 175.900 -0.347 0.000 0.975 142 Y CA -0.784 57.287 58.100 -0.047 0.000 1.056 142 Y CB 1.537 39.994 38.460 -0.004 0.000 1.210 142 Y HN 0.342 nan 8.280 nan 0.000 0.448 143 F N 5.359 124.853 119.950 -0.760 0.000 2.334 143 F HA 0.640 5.167 4.527 -0.001 0.000 0.367 143 F C 0.637 176.032 175.800 -0.676 0.000 1.115 143 F CA 0.069 57.683 58.000 -0.643 0.000 1.116 143 F CB 1.006 39.767 39.000 -0.399 0.000 1.230 143 F HN 0.647 nan 8.300 nan 0.000 0.484 144 G N 2.658 111.135 108.800 -0.538 0.000 3.085 144 G HA2 0.738 4.698 3.960 -0.001 0.000 0.264 144 G HA3 0.738 4.698 3.960 -0.001 0.000 0.264 144 G C -1.644 173.257 174.900 0.002 0.000 1.206 144 G CA -0.737 44.275 45.100 -0.147 0.000 0.809 144 G HN 0.452 nan 8.290 nan 0.000 0.592 145 F N -1.730 118.189 119.950 -0.052 0.000 2.678 145 F HA 0.559 5.085 4.527 -0.001 0.000 0.308 145 F C 1.027 176.691 175.800 -0.226 0.000 1.118 145 F CA -0.236 57.724 58.000 -0.068 0.000 0.959 145 F CB 1.524 40.413 39.000 -0.185 0.000 1.305 145 F HN 0.602 nan 8.300 nan 0.000 0.443 146 S N -0.019 115.412 115.700 -0.448 0.000 2.419 146 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 146 S C 0.604 174.668 174.600 -0.893 0.000 1.016 146 S CA 1.287 58.743 58.200 -1.240 0.000 0.974 146 S CB -0.551 62.248 63.200 -0.670 0.000 0.786 146 S HN 0.731 nan 8.310 nan 0.000 0.492 147 N N 0.932 119.333 118.700 -0.499 0.000 2.389 147 N HA 0.155 4.894 4.740 -0.001 0.000 0.237 147 N C -0.951 174.226 175.510 -0.555 0.000 1.148 147 N CA 0.065 52.923 53.050 -0.319 0.000 0.854 147 N CB 0.160 38.616 38.487 -0.052 0.000 1.115 147 N HN 0.392 nan 8.380 nan 0.000 0.492 148 C N 2.426 121.131 119.300 -0.991 0.000 2.264 148 C HA 0.386 4.845 4.460 -0.001 0.000 0.322 148 C C -1.145 173.676 174.990 -0.280 0.000 1.210 148 C CA -1.770 56.735 59.018 -0.854 0.000 1.539 148 C CB 0.503 27.482 27.740 -1.270 0.000 2.167 148 C HN 0.312 nan 8.230 nan 0.000 0.463 149 P HA 0.053 nan 4.420 nan 0.000 0.245 149 P C 0.375 177.686 177.300 0.017 0.000 1.203 149 P CA 1.123 64.220 63.100 -0.004 0.000 0.792 149 P CB 0.771 32.467 31.700 -0.006 0.000 0.997 150 D N -0.401 119.998 120.400 -0.001 0.000 3.094 150 D HA 0.018 4.657 4.640 -0.001 0.000 0.267 150 D C 1.846 178.162 176.300 0.027 0.000 1.542 150 D CA 0.035 54.047 54.000 0.020 0.000 1.157 150 D CB -0.591 40.224 40.800 0.024 0.000 1.098 150 D HN -0.279 nan 8.370 nan 0.000 0.340 151 I N 1.072 121.668 120.570 0.044 0.000 2.118 151 I HA -0.309 3.860 4.170 -0.001 0.000 0.241 151 I C 2.638 178.795 176.117 0.066 0.000 1.070 151 I CA 1.169 62.518 61.300 0.082 0.000 1.327 151 I CB -0.610 37.498 38.000 0.180 0.000 1.034 151 I HN 0.328 nan 8.210 nan 0.000 0.405 152 C N 0.150 119.481 119.300 0.053 0.000 2.429 152 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 152 C C 0.318 175.222 174.990 -0.144 0.000 1.262 152 C CA 0.841 59.873 59.018 0.023 0.000 1.733 152 C CB -1.918 25.866 27.740 0.073 0.000 2.010 152 C HN 0.368 nan 8.230 nan 0.000 0.483 153 P HA -0.076 nan 4.420 nan 0.000 0.216 153 P C 0.831 178.137 177.300 0.010 0.000 1.153 153 P CA 1.531 64.644 63.100 0.023 0.000 0.848 153 P CB -0.162 31.666 31.700 0.213 0.000 0.787 154 D N -0.839 119.556 120.400 -0.009 0.000 2.117 154 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 154 D C 1.911 178.156 176.300 -0.092 0.000 0.987 154 D CA 1.066 55.049 54.000 -0.028 0.000 0.829 154 D CB -0.511 40.282 40.800 -0.013 0.000 0.961 154 D HN 0.185 nan 8.370 nan 0.000 0.460 155 E N 0.325 120.441 120.200 -0.140 0.000 2.072 155 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 155 E C 2.512 178.990 176.600 -0.202 0.000 0.985 155 E CA 0.264 56.555 56.400 -0.182 0.000 0.801 155 E CB -0.322 29.131 29.700 -0.411 0.000 0.750 155 E HN 0.357 nan 8.360 nan 0.000 0.452 156 L N 1.241 122.260 121.223 -0.339 0.000 2.093 156 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 156 L C 2.034 178.797 176.870 -0.179 0.000 1.085 156 L CA 0.964 55.575 54.840 -0.381 0.000 0.755 156 L CB -0.344 41.137 42.059 -0.964 0.000 0.904 156 L HN 0.002 nan 8.230 nan 0.000 0.435 157 D N 0.228 120.586 120.400 -0.070 0.000 2.097 157 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 157 D C 2.085 178.295 176.300 -0.150 0.000 0.984 157 D CA 1.179 55.178 54.000 -0.002 0.000 0.826 157 D CB -0.023 40.790 40.800 0.021 0.000 0.973 157 D HN 0.229 nan 8.370 nan 0.000 0.460 158 K N 0.489 120.727 120.400 -0.271 0.000 2.063 158 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 158 K C 2.179 178.285 176.600 -0.824 0.000 1.048 158 K CA 0.692 56.667 56.287 -0.521 0.000 0.928 158 K CB -0.193 31.950 32.500 -0.594 0.000 0.713 158 K HN -0.009 nan 8.250 nan 0.000 0.442 159 L N 0.871 121.669 121.223 -0.708 0.000 2.079 159 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 159 L C 2.089 178.788 176.870 -0.285 0.000 1.081 159 L CA 2.291 56.748 54.840 -0.638 0.000 0.752 159 L CB -0.994 40.812 42.059 -0.422 0.000 0.896 159 L HN 0.290 nan 8.230 nan 0.000 0.433 160 G N -0.476 108.233 108.800 -0.152 0.000 2.418 160 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 160 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 160 G C 1.596 176.538 174.900 0.070 0.000 1.158 160 G CA 1.013 46.143 45.100 0.049 0.000 0.771 160 G HN 0.437 nan 8.290 nan 0.000 0.545 161 L N -0.958 120.250 121.223 -0.024 0.000 2.046 161 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 161 L C 2.903 179.860 176.870 0.146 0.000 1.077 161 L CA 0.941 55.803 54.840 0.037 0.000 0.747 161 L CB -0.455 41.594 42.059 -0.016 0.000 0.896 161 L HN 0.244 nan 8.230 nan 0.000 0.432 162 W N 0.443 121.702 121.300 -0.068 0.000 2.335 162 W HA -0.161 4.498 4.660 -0.001 0.000 0.311 162 W C 2.464 178.927 176.519 -0.093 0.000 1.213 162 W CA 0.736 58.021 57.345 -0.101 0.000 1.274 162 W CB -1.148 28.197 29.460 -0.191 0.000 1.148 162 W HN 0.099 nan 8.180 nan 0.000 0.498 163 L N 0.396 121.684 121.223 0.109 0.000 2.043 163 L HA -0.290 4.049 4.340 -0.001 0.000 0.212 163 L C 2.155 179.069 176.870 0.073 0.000 1.075 163 L CA 1.501 56.325 54.840 -0.027 0.000 0.752 163 L CB -0.967 40.861 42.059 -0.384 0.000 0.891 163 L HN -0.005 nan 8.230 nan 0.000 0.432 164 N N -1.025 117.764 118.700 0.149 0.000 2.270 164 N HA -0.099 4.640 4.740 -0.001 0.000 0.181 164 N C 1.832 177.421 175.510 0.133 0.000 1.016 164 N CA 1.509 54.658 53.050 0.166 0.000 0.870 164 N CB -0.312 38.274 38.487 0.165 0.000 0.979 164 N HN 0.285 nan 8.380 nan 0.000 0.431 165 T N 1.773 116.413 114.554 0.145 0.000 2.812 165 T HA 0.085 4.435 4.350 -0.001 0.000 0.264 165 T C 2.162 176.983 174.700 0.201 0.000 1.042 165 T CA 0.451 62.647 62.100 0.161 0.000 1.140 165 T CB -0.125 68.852 68.868 0.180 0.000 0.870 165 T HN 0.098 nan 8.240 nan 0.000 0.445 166 L N 0.753 122.066 121.223 0.150 0.000 2.046 166 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 166 L C 2.850 179.812 176.870 0.154 0.000 1.077 166 L CA 1.143 56.060 54.840 0.129 0.000 0.747 166 L CB -0.491 41.563 42.059 -0.009 0.000 0.896 166 L HN 0.278 nan 8.230 nan 0.000 0.432 167 S N -1.150 114.618 115.700 0.113 0.000 2.395 167 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 167 S C 2.105 176.757 174.600 0.087 0.000 1.027 167 S CA 1.460 59.718 58.200 0.097 0.000 0.965 167 S CB 0.046 63.305 63.200 0.097 0.000 0.812 167 S HN 0.377 nan 8.310 nan 0.000 0.482 168 S N 0.673 116.424 115.700 0.086 0.000 2.425 168 S HA 0.151 4.621 4.470 -0.001 0.000 0.225 168 S C 1.636 176.240 174.600 0.006 0.000 1.024 168 S CA 0.732 58.961 58.200 0.048 0.000 0.951 168 S CB -0.055 63.174 63.200 0.047 0.000 0.796 168 S HN 0.389 nan 8.310 nan 0.000 0.498 169 K N -0.120 120.285 120.400 0.008 0.000 2.335 169 K HA 0.279 4.598 4.320 -0.001 0.000 0.195 169 K C 0.433 176.794 176.600 -0.398 0.000 1.058 169 K CA 0.577 56.743 56.287 -0.203 0.000 0.988 169 K CB 0.047 32.379 32.500 -0.280 0.000 0.880 169 K HN 0.361 nan 8.250 nan 0.000 0.513 170 Y N -0.975 119.318 120.300 -0.012 0.000 2.527 170 Y HA 0.317 4.866 4.550 -0.001 0.000 0.247 170 Y C 1.017 176.910 175.900 -0.012 0.000 1.138 170 Y CA -0.299 57.789 58.100 -0.020 0.000 1.228 170 Y CB 0.928 39.363 38.460 -0.043 0.000 1.252 170 Y HN 0.080 nan 8.280 nan 0.000 0.531 171 G N 1.546 110.419 108.800 0.122 0.000 2.198 171 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 171 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 171 G C -0.082 174.869 174.900 0.085 0.000 1.025 171 G CA 0.217 45.367 45.100 0.083 0.000 0.769 171 G HN 0.355 nan 8.290 nan 0.000 0.507 172 I N 0.886 121.510 120.570 0.089 0.000 2.321 172 I HA 0.432 4.602 4.170 -0.001 0.000 0.291 172 I C 0.451 176.593 176.117 0.042 0.000 0.998 172 I CA -0.328 60.996 61.300 0.042 0.000 1.227 172 I CB 1.946 39.924 38.000 -0.036 0.000 1.368 172 I HN 0.100 nan 8.210 nan 0.000 0.466 173 T N 7.751 122.339 114.554 0.056 0.000 2.809 173 T HA 0.559 4.908 4.350 -0.001 0.000 0.296 173 T C -0.444 174.300 174.700 0.074 0.000 1.015 173 T CA -0.455 61.681 62.100 0.062 0.000 0.954 173 T CB 0.177 69.089 68.868 0.074 0.000 0.950 173 T HN 0.316 nan 8.240 nan 0.000 0.450 174 L N 3.961 125.216 121.223 0.053 0.000 2.399 174 L HA 0.535 4.875 4.340 -0.001 0.000 0.265 174 L C 0.634 177.558 176.870 0.090 0.000 1.089 174 L CA -0.932 53.957 54.840 0.083 0.000 0.802 174 L CB 1.266 43.353 42.059 0.047 0.000 1.180 174 L HN 0.561 nan 8.230 nan 0.000 0.454 175 Q N 4.124 123.999 119.800 0.125 0.000 2.465 175 Q HA 0.287 4.626 4.340 -0.001 0.000 0.237 175 Q C -2.416 173.661 176.000 0.129 0.000 1.051 175 Q CA -1.797 54.087 55.803 0.135 0.000 0.874 175 Q CB 1.099 29.941 28.738 0.173 0.000 1.207 175 Q HN 0.238 nan 8.270 nan 0.000 0.508 176 P HA 0.163 nan 4.420 nan 0.000 0.287 176 P C -1.073 176.279 177.300 0.087 0.000 1.281 176 P CA -0.025 63.131 63.100 0.093 0.000 0.781 176 P CB 0.896 32.620 31.700 0.039 0.000 0.903 177 L N 4.480 125.753 121.223 0.084 0.000 2.362 177 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 177 L C -0.288 176.597 176.870 0.026 0.000 0.998 177 L CA -0.942 53.885 54.840 -0.022 0.000 0.820 177 L CB 1.950 43.919 42.059 -0.151 0.000 1.270 177 L HN 0.289 nan 8.230 nan 0.000 0.415 178 F N 4.839 124.705 119.950 -0.140 0.000 2.382 178 F HA 0.571 5.097 4.527 -0.001 0.000 0.361 178 F C -0.485 175.178 175.800 -0.229 0.000 1.109 178 F CA -0.441 57.499 58.000 -0.099 0.000 1.031 178 F CB 0.746 39.737 39.000 -0.014 0.000 1.234 178 F HN 0.225 nan 8.300 nan 0.000 0.445 179 I N 5.333 125.424 120.570 -0.798 0.000 2.321 179 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 179 I C 0.473 176.166 176.117 -0.707 0.000 0.998 179 I CA -0.565 60.287 61.300 -0.746 0.000 1.227 179 I CB 1.694 39.047 38.000 -1.078 0.000 1.368 179 I HN 0.508 nan 8.210 nan 0.000 0.466 180 T N 4.767 119.094 114.554 -0.378 0.000 2.884 180 T HA 0.110 4.459 4.350 -0.001 0.000 0.298 180 T C 0.627 175.281 174.700 -0.077 0.000 0.998 180 T CA -0.328 61.648 62.100 -0.206 0.000 1.124 180 T CB 0.398 69.265 68.868 -0.001 0.000 0.931 180 T HN 0.772 nan 8.240 nan 0.000 0.531 181 C N 3.806 123.104 119.300 -0.004 0.000 2.780 181 C HA 0.353 4.812 4.460 -0.001 0.000 0.287 181 C C 0.809 175.795 174.990 -0.007 0.000 1.288 181 C CA -0.450 58.625 59.018 0.095 0.000 1.713 181 C CB -1.235 26.552 27.740 0.080 0.000 1.955 181 C HN 0.900 nan 8.230 nan 0.000 0.613 182 D N 0.679 121.063 120.400 -0.027 0.000 2.739 182 D HA 0.176 4.815 4.640 -0.001 0.000 0.335 182 D C -1.254 175.039 176.300 -0.012 0.000 1.216 182 D CA -1.434 52.527 54.000 -0.064 0.000 0.808 182 D CB 0.625 41.388 40.800 -0.060 0.000 1.121 182 D HN 0.116 nan 8.370 nan 0.000 0.499 183 P HA -0.139 nan 4.420 nan 0.000 0.221 183 P C 1.270 178.642 177.300 0.120 0.000 1.145 183 P CA 0.639 63.736 63.100 -0.004 0.000 0.795 183 P CB 0.354 32.017 31.700 -0.062 0.000 0.775 184 A N 0.693 123.608 122.820 0.159 0.000 1.908 184 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 184 A C 2.362 180.082 177.584 0.227 0.000 1.181 184 A CA 1.465 53.712 52.037 0.348 0.000 0.627 184 A CB -0.846 18.410 19.000 0.427 0.000 0.818 184 A HN 0.154 nan 8.150 nan 0.000 0.445 185 R N -1.115 119.491 120.500 0.176 0.000 2.250 185 R HA 0.065 4.404 4.340 -0.001 0.000 0.194 185 R C -0.483 175.865 176.300 0.081 0.000 0.927 185 R CA 0.293 56.466 56.100 0.122 0.000 1.052 185 R CB 0.167 30.519 30.300 0.086 0.000 1.055 185 R HN 0.257 nan 8.270 nan 0.000 0.537 186 D N 2.211 122.657 120.400 0.076 0.000 2.619 186 D HA 0.028 4.667 4.640 -0.001 0.000 0.224 186 D C -0.052 176.288 176.300 0.066 0.000 1.133 186 D CA 0.160 54.198 54.000 0.063 0.000 1.017 186 D CB 0.503 41.347 40.800 0.073 0.000 1.077 186 D HN 0.116 nan 8.370 nan 0.000 0.503 187 S N 0.645 116.383 115.700 0.064 0.000 2.624 187 S HA 0.259 4.729 4.470 -0.001 0.000 0.263 187 S C -1.545 173.083 174.600 0.047 0.000 1.287 187 S CA -1.032 57.204 58.200 0.061 0.000 0.990 187 S CB 1.445 64.681 63.200 0.060 0.000 0.950 187 S HN -0.045 nan 8.310 nan 0.000 0.561 188 P HA -0.101 nan 4.420 nan 0.000 0.216 188 P C 1.601 178.912 177.300 0.019 0.000 1.153 188 P CA 2.064 65.174 63.100 0.018 0.000 0.858 188 P CB -0.261 31.455 31.700 0.027 0.000 0.789 189 A N -0.803 122.040 122.820 0.038 0.000 1.902 189 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 189 A C 2.338 179.949 177.584 0.045 0.000 1.181 189 A CA 1.799 53.861 52.037 0.043 0.000 0.623 189 A CB -1.678 17.351 19.000 0.047 0.000 0.818 189 A HN 0.032 nan 8.150 nan 0.000 0.443 190 V N 0.134 120.077 119.914 0.048 0.000 2.407 190 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 190 V C 2.539 178.679 176.094 0.076 0.000 1.055 190 V CA 1.801 64.134 62.300 0.055 0.000 1.049 190 V CB -0.673 31.176 31.823 0.043 0.000 0.662 190 V HN 0.554 nan 8.190 nan 0.000 0.455 191 L N -0.668 120.595 121.223 0.065 0.000 2.056 191 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 191 L C 2.613 179.519 176.870 0.060 0.000 1.078 191 L CA 1.660 56.550 54.840 0.083 0.000 0.749 191 L CB -0.574 41.522 42.059 0.062 0.000 0.901 191 L HN 0.285 nan 8.230 nan 0.000 0.433 192 K N -0.089 120.322 120.400 0.018 0.000 2.009 192 K HA -0.263 4.056 4.320 -0.001 0.000 0.210 192 K C 2.044 178.665 176.600 0.035 0.000 1.049 192 K CA 1.802 58.094 56.287 0.008 0.000 0.929 192 K CB -0.122 32.391 32.500 0.022 0.000 0.714 192 K HN 0.098 nan 8.250 nan 0.000 0.440 193 E N 0.504 120.736 120.200 0.053 0.000 2.058 193 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 193 E C 1.866 178.507 176.600 0.068 0.000 0.997 193 E CA 1.388 57.819 56.400 0.050 0.000 0.801 193 E CB -0.378 29.356 29.700 0.056 0.000 0.746 193 E HN 0.324 nan 8.360 nan 0.000 0.450 194 Y N 0.607 120.892 120.300 -0.026 0.000 2.145 194 Y HA -0.099 4.450 4.550 -0.001 0.000 0.286 194 Y C 1.817 177.743 175.900 0.043 0.000 1.145 194 Y CA 1.829 59.918 58.100 -0.017 0.000 1.148 194 Y CB -0.258 38.164 38.460 -0.063 0.000 0.981 194 Y HN 0.078 nan 8.280 nan 0.000 0.507 195 L N 0.282 121.478 121.223 -0.045 0.000 2.551 195 L HA -0.102 4.237 4.340 -0.001 0.000 0.228 195 L C 2.386 179.239 176.870 -0.029 0.000 1.153 195 L CA 1.007 55.815 54.840 -0.054 0.000 0.851 195 L CB -0.703 41.316 42.059 -0.068 0.000 0.959 195 L HN 0.342 nan 8.230 nan 0.000 0.451 196 S N -1.724 113.930 115.700 -0.077 0.000 2.474 196 S HA -0.139 4.330 4.470 -0.001 0.000 0.235 196 S C 1.178 175.654 174.600 -0.206 0.000 0.997 196 S CA 0.842 58.984 58.200 -0.096 0.000 0.949 196 S CB -0.200 62.959 63.200 -0.069 0.000 0.766 196 S HN 0.407 nan 8.310 nan 0.000 0.517 197 D N 0.148 120.311 120.400 -0.394 0.000 2.340 197 D HA 0.348 4.987 4.640 -0.001 0.000 0.217 197 D C -0.392 175.325 176.300 -0.972 0.000 1.081 197 D CA 0.160 53.752 54.000 -0.681 0.000 0.842 197 D CB 0.146 40.426 40.800 -0.866 0.000 0.934 197 D HN 0.404 nan 8.370 nan 0.000 0.511 198 F N -0.692 119.126 119.950 -0.221 0.000 2.740 198 F HA 0.213 4.739 4.527 -0.001 0.000 0.357 198 F C 0.855 176.602 175.800 -0.087 0.000 1.141 198 F CA -1.270 56.627 58.000 -0.173 0.000 1.044 198 F CB 0.528 39.386 39.000 -0.238 0.000 1.430 198 F HN -0.170 nan 8.300 nan 0.000 0.518 199 H N 4.367 123.501 119.070 0.107 0.000 3.167 199 H HA -0.019 4.536 4.556 -0.001 0.000 0.306 199 H C -1.655 173.697 175.328 0.040 0.000 0.965 199 H CA -0.544 55.530 56.048 0.043 0.000 1.408 199 H CB 1.072 30.855 29.762 0.034 0.000 1.406 199 H HN 0.194 nan 8.280 nan 0.000 0.576 200 P HA -0.130 nan 4.420 nan 0.000 0.228 200 P C 1.075 178.493 177.300 0.196 0.000 1.151 200 P CA 1.190 64.332 63.100 0.068 0.000 0.770 200 P CB 0.214 31.893 31.700 -0.034 0.000 0.786 201 S N -1.163 114.779 115.700 0.405 0.000 2.528 201 S HA 0.072 4.541 4.470 -0.001 0.000 0.219 201 S C 1.040 175.748 174.600 0.181 0.000 0.985 201 S CA -0.327 58.039 58.200 0.278 0.000 0.914 201 S CB -0.982 62.380 63.200 0.270 0.000 0.776 201 S HN 0.023 nan 8.310 nan 0.000 0.526 202 I N 2.763 123.434 120.570 0.168 0.000 2.668 202 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 202 I C -0.236 175.927 176.117 0.076 0.000 1.168 202 I CA -0.206 61.151 61.300 0.096 0.000 1.424 202 I CB 0.479 38.517 38.000 0.063 0.000 1.377 202 I HN 0.227 nan 8.210 nan 0.000 0.560 203 L N 7.436 128.692 121.223 0.055 0.000 2.272 203 L HA 0.604 4.944 4.340 -0.001 0.000 0.289 203 L C 0.348 177.194 176.870 -0.039 0.000 1.032 203 L CA 0.084 54.922 54.840 -0.003 0.000 0.810 203 L CB 1.273 43.332 42.059 0.000 0.000 1.205 203 L HN 0.560 nan 8.230 nan 0.000 0.422 204 G N 6.015 114.779 108.800 -0.061 0.000 2.372 204 G HA2 0.547 4.506 3.960 -0.001 0.000 0.283 204 G HA3 0.547 4.506 3.960 -0.001 0.000 0.283 204 G C -1.013 173.833 174.900 -0.091 0.000 1.177 204 G CA -0.519 44.593 45.100 0.021 0.000 0.842 204 G HN 0.613 nan 8.290 nan 0.000 0.503 205 L N 1.121 122.282 121.223 -0.102 0.000 2.362 205 L HA 0.737 5.076 4.340 -0.001 0.000 0.271 205 L C 0.299 177.108 176.870 -0.103 0.000 1.002 205 L CA -0.710 54.030 54.840 -0.167 0.000 0.818 205 L CB 2.573 44.436 42.059 -0.325 0.000 1.298 205 L HN 0.662 nan 8.230 nan 0.000 0.420 206 T N 0.471 114.997 114.554 -0.048 0.000 2.647 206 T HA 0.904 5.253 4.350 -0.001 0.000 0.295 206 T C -0.731 173.975 174.700 0.010 0.000 1.126 206 T CA 0.140 62.228 62.100 -0.021 0.000 1.040 206 T CB 2.103 70.980 68.868 0.013 0.000 1.472 206 T HN 0.950 nan 8.240 nan 0.000 0.500 207 G N 0.372 109.186 108.800 0.023 0.000 2.336 207 G HA2 0.457 4.416 3.960 -0.001 0.000 0.286 207 G HA3 0.457 4.416 3.960 -0.001 0.000 0.286 207 G C -0.283 174.653 174.900 0.061 0.000 1.269 207 G CA 0.231 45.351 45.100 0.035 0.000 0.873 207 G HN 1.153 nan 8.290 nan 0.000 0.494 208 T N -1.460 113.131 114.554 0.062 0.000 2.788 208 T HA 0.448 4.798 4.350 -0.001 0.000 0.287 208 T C 1.194 176.005 174.700 0.184 0.000 1.007 208 T CA 0.095 62.277 62.100 0.138 0.000 1.005 208 T CB 0.784 69.700 68.868 0.080 0.000 1.012 208 T HN 0.334 nan 8.240 nan 0.000 0.530 209 F N 0.563 120.507 119.950 -0.010 0.000 2.095 209 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 209 F C 2.462 178.170 175.800 -0.154 0.000 1.104 209 F CA 1.304 59.288 58.000 -0.026 0.000 1.232 209 F CB -0.190 38.844 39.000 0.057 0.000 0.987 209 F HN 0.552 nan 8.300 nan 0.000 0.475 210 D N 0.116 120.583 120.400 0.111 0.000 2.117 210 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 210 D C 2.020 178.287 176.300 -0.055 0.000 0.987 210 D CA 1.272 55.273 54.000 0.001 0.000 0.829 210 D CB -0.416 40.396 40.800 0.019 0.000 0.961 210 D HN 0.405 nan 8.370 nan 0.000 0.460 211 E N 0.083 120.264 120.200 -0.030 0.000 2.072 211 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 211 E C 2.267 178.829 176.600 -0.064 0.000 0.985 211 E CA 0.512 56.902 56.400 -0.016 0.000 0.801 211 E CB 0.167 29.868 29.700 0.002 0.000 0.750 211 E HN 0.069 nan 8.360 nan 0.000 0.452 212 V N 1.457 121.277 119.914 -0.156 0.000 2.427 212 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 212 V C 2.315 178.141 176.094 -0.446 0.000 1.051 212 V CA 1.615 63.763 62.300 -0.254 0.000 1.048 212 V CB -0.346 31.313 31.823 -0.273 0.000 0.666 212 V HN 0.172 nan 8.190 nan 0.000 0.456 213 K N 0.598 120.595 120.400 -0.671 0.000 2.057 213 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 213 K C 2.045 178.462 176.600 -0.306 0.000 1.049 213 K CA 2.079 57.924 56.287 -0.738 0.000 0.931 213 K CB -0.221 31.931 32.500 -0.580 0.000 0.714 213 K HN 0.513 nan 8.250 nan 0.000 0.440 214 N N 0.245 118.843 118.700 -0.169 0.000 2.120 214 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 214 N C 1.538 177.046 175.510 -0.004 0.000 1.024 214 N CA 1.701 54.718 53.050 -0.053 0.000 0.852 214 N CB -0.210 38.287 38.487 0.016 0.000 1.003 214 N HN 0.264 nan 8.380 nan 0.000 0.424 215 A N -0.087 122.739 122.820 0.009 0.000 1.902 215 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 215 A C 2.642 180.259 177.584 0.054 0.000 1.181 215 A CA 1.527 53.601 52.037 0.061 0.000 0.623 215 A CB -1.214 17.737 19.000 -0.082 0.000 0.818 215 A HN 0.590 nan 8.150 nan 0.000 0.443 216 C N -0.794 118.456 119.300 -0.084 0.000 2.429 216 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 216 C C 2.705 177.547 174.990 -0.246 0.000 1.262 216 C CA 1.273 60.131 59.018 -0.266 0.000 1.733 216 C CB -0.886 26.732 27.740 -0.204 0.000 2.010 216 C HN 0.687 nan 8.230 nan 0.000 0.483 217 K N 0.937 121.240 120.400 -0.162 0.000 2.026 217 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 217 K C 2.030 178.537 176.600 -0.155 0.000 1.048 217 K CA 1.335 57.528 56.287 -0.157 0.000 0.929 217 K CB -0.116 32.321 32.500 -0.105 0.000 0.713 217 K HN 0.311 nan 8.250 nan 0.000 0.439 218 K N 0.010 120.362 120.400 -0.080 0.000 2.103 218 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 218 K C 1.753 178.166 176.600 -0.311 0.000 1.048 218 K CA 1.437 57.651 56.287 -0.122 0.000 0.930 218 K CB -0.348 32.163 32.500 0.018 0.000 0.716 218 K HN 0.328 nan 8.250 nan 0.000 0.444 219 Y N 0.631 120.734 120.300 -0.329 0.000 2.493 219 Y HA 0.189 4.738 4.550 -0.001 0.000 0.275 219 Y C -0.037 175.542 175.900 -0.536 0.000 1.183 219 Y CA -0.312 57.487 58.100 -0.502 0.000 1.258 219 Y CB 0.050 38.063 38.460 -0.744 0.000 1.108 219 Y HN 0.002 nan 8.280 nan 0.000 0.521 220 R N -0.336 119.957 120.500 -0.346 0.000 3.416 220 R HA -0.147 4.193 4.340 -0.001 0.000 0.263 220 R C -1.034 174.991 176.300 -0.458 0.000 1.053 220 R CA 0.353 56.222 56.100 -0.385 0.000 0.705 220 R CB -2.344 27.759 30.300 -0.328 0.000 1.124 220 R HN 0.003 nan 8.270 nan 0.000 0.444 221 V N 1.713 121.330 119.914 -0.495 0.000 2.394 221 V HA 0.225 4.344 4.120 -0.001 0.000 0.282 221 V C 0.299 176.191 176.094 -0.336 0.000 1.031 221 V CA -0.585 61.435 62.300 -0.465 0.000 0.881 221 V CB 0.984 32.335 31.823 -0.787 0.000 0.982 221 V HN 0.074 nan 8.190 nan 0.000 0.451 222 Y N 4.689 124.922 120.300 -0.112 0.000 2.526 222 Y HA 0.263 4.814 4.550 0.000 0.000 0.330 222 Y C -0.067 175.831 175.900 -0.003 0.000 1.156 222 Y CA 0.183 58.255 58.100 -0.047 0.000 1.419 222 Y CB 0.371 38.800 38.460 -0.051 0.000 1.250 222 Y HN 0.609 nan 8.280 nan 0.000 0.540 223 F N 3.867 123.832 119.950 0.025 0.000 2.469 223 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 223 F C -0.369 175.421 175.800 -0.017 0.000 1.103 223 F CA -0.744 57.233 58.000 -0.037 0.000 0.979 223 F CB 1.075 40.030 39.000 -0.075 0.000 1.137 223 F HN 0.425 nan 8.300 nan 0.000 0.463 224 S N 2.815 118.029 115.700 -0.810 0.000 2.566 224 S HA 0.747 5.216 4.470 -0.001 0.000 0.298 224 S C -0.514 173.556 174.600 -0.883 0.000 1.083 224 S CA -0.462 57.383 58.200 -0.592 0.000 0.978 224 S CB 1.456 64.454 63.200 -0.337 0.000 1.073 224 S HN 0.836 nan 8.310 nan 0.000 0.491 225 T N -0.454 113.849 114.554 -0.418 0.000 2.928 225 T HA 0.659 5.008 4.350 -0.001 0.000 0.284 225 T C -2.908 171.661 174.700 -0.218 0.000 1.008 225 T CA -1.868 60.097 62.100 -0.225 0.000 1.057 225 T CB 0.163 69.082 68.868 0.086 0.000 1.018 225 T HN 0.460 nan 8.240 nan 0.000 0.493 226 P HA 0.241 nan 4.420 nan 0.000 0.266 226 P C -2.100 174.981 177.300 -0.364 0.000 1.195 226 P CA -0.912 61.873 63.100 -0.525 0.000 0.768 226 P CB -0.272 30.985 31.700 -0.738 0.000 0.838 227 P HA 0.066 nan 4.420 nan 0.000 0.274 227 P C -0.447 176.742 177.300 -0.185 0.000 1.246 227 P CA -0.253 62.728 63.100 -0.198 0.000 0.795 227 P CB 0.600 32.219 31.700 -0.135 0.000 1.006 228 N N 0.646 119.280 118.700 -0.110 0.000 3.027 228 N HA 0.098 4.837 4.740 -0.001 0.000 0.309 228 N C 0.296 175.767 175.510 -0.064 0.000 1.222 228 N CA 0.115 53.115 53.050 -0.083 0.000 1.187 228 N CB -0.598 37.855 38.487 -0.056 0.000 1.458 228 N HN 0.255 nan 8.380 nan 0.000 0.535 229 V N -1.928 117.940 119.914 -0.077 0.000 2.973 229 V HA 0.414 4.534 4.120 -0.001 0.000 0.314 229 V C 0.624 176.712 176.094 -0.009 0.000 1.066 229 V CA -1.246 61.037 62.300 -0.028 0.000 1.021 229 V CB 1.391 33.215 31.823 0.001 0.000 1.076 229 V HN 0.078 nan 8.190 nan 0.000 0.462 230 K N 2.590 122.997 120.400 0.012 0.000 2.469 230 K HA 0.224 4.544 4.320 -0.001 0.000 0.274 230 K C -2.296 174.325 176.600 0.035 0.000 0.983 230 K CA -0.935 55.363 56.287 0.018 0.000 0.974 230 K CB -0.027 32.486 32.500 0.021 0.000 0.913 230 K HN 0.660 nan 8.250 nan 0.000 0.493 231 P HA -0.073 nan 4.420 nan 0.000 0.264 231 P C 0.518 177.854 177.300 0.059 0.000 1.193 231 P CA 0.551 63.679 63.100 0.047 0.000 0.763 231 P CB 0.759 32.479 31.700 0.033 0.000 0.810 232 G N 1.783 110.634 108.800 0.084 0.000 2.195 232 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 232 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 232 G C 0.150 175.099 174.900 0.082 0.000 0.984 232 G CA 0.071 45.217 45.100 0.076 0.000 0.633 232 G HN 0.707 nan 8.290 nan 0.000 0.525 233 Q N 0.862 120.725 119.800 0.106 0.000 2.286 233 Q HA 0.463 4.802 4.340 -0.001 0.000 0.257 233 Q C -0.186 175.916 176.000 0.170 0.000 0.941 233 Q CA -0.594 55.275 55.803 0.108 0.000 0.912 233 Q CB 0.644 29.439 28.738 0.094 0.000 1.192 233 Q HN 0.238 nan 8.270 nan 0.000 0.410 234 D N 1.995 122.452 120.400 0.096 0.000 2.368 234 D HA 0.154 4.793 4.640 -0.001 0.000 0.240 234 D C -1.285 175.089 176.300 0.124 0.000 1.169 234 D CA 0.530 54.546 54.000 0.027 0.000 0.906 234 D CB 0.394 41.188 40.800 -0.010 0.000 1.187 234 D HN 0.445 nan 8.370 nan 0.000 0.435 235 Y N -0.917 119.392 120.300 0.015 0.000 2.624 235 Y HA 0.458 5.007 4.550 -0.002 0.000 0.334 235 Y C -1.300 174.575 175.900 -0.042 0.000 1.155 235 Y CA -1.317 56.773 58.100 -0.018 0.000 1.046 235 Y CB 0.429 38.864 38.460 -0.042 0.000 1.316 235 Y HN 0.165 nan 8.280 nan 0.000 0.457 236 L N 2.383 123.674 121.223 0.115 0.000 2.418 236 L HA 0.690 5.030 4.340 -0.001 0.000 0.265 236 L C -0.632 176.153 176.870 -0.141 0.000 1.143 236 L CA -1.134 53.696 54.840 -0.016 0.000 0.809 236 L CB 1.194 43.262 42.059 0.016 0.000 1.124 236 L HN 0.566 nan 8.230 nan 0.000 0.456 237 V N 0.701 120.333 119.914 -0.470 0.000 2.638 237 V HA 0.243 4.362 4.120 -0.001 0.000 0.306 237 V C -0.601 175.274 176.094 -0.366 0.000 1.052 237 V CA -0.773 61.141 62.300 -0.644 0.000 0.885 237 V CB 1.982 32.931 31.823 -1.457 0.000 0.999 237 V HN 0.618 nan 8.190 nan 0.000 0.424 238 D N 3.991 124.262 120.400 -0.216 0.000 2.350 238 D HA 0.430 5.069 4.640 -0.001 0.000 0.249 238 D C -0.359 175.973 176.300 0.052 0.000 1.119 238 D CA 0.453 54.425 54.000 -0.046 0.000 0.886 238 D CB 0.548 41.300 40.800 -0.079 0.000 1.195 238 D HN 0.835 nan 8.370 nan 0.000 0.437 239 H N -0.587 118.457 119.070 -0.044 0.000 2.948 239 H HA 0.387 4.942 4.556 -0.001 0.000 0.315 239 H C -1.369 173.944 175.328 -0.024 0.000 1.360 239 H CA -0.845 55.185 56.048 -0.029 0.000 1.125 239 H CB 0.513 30.293 29.762 0.030 0.000 1.844 239 H HN 0.231 nan 8.280 nan 0.000 0.529 240 S N -0.367 115.212 115.700 -0.201 0.000 2.616 240 S HA 0.370 4.840 4.470 -0.001 0.000 0.277 240 S C 0.470 174.891 174.600 -0.299 0.000 1.234 240 S CA -0.597 57.503 58.200 -0.167 0.000 1.028 240 S CB 0.306 63.552 63.200 0.076 0.000 0.988 240 S HN 0.491 nan 8.310 nan 0.000 0.522 241 I N 3.172 123.621 120.570 -0.202 0.000 3.976 241 I HA 0.463 4.633 4.170 -0.001 0.000 0.337 241 I C -1.090 174.860 176.117 -0.279 0.000 1.359 241 I CA -0.381 60.790 61.300 -0.215 0.000 1.098 241 I CB -0.409 37.420 38.000 -0.285 0.000 1.027 241 I HN 0.469 nan 8.210 nan 0.000 0.394 242 F N -0.280 119.620 119.950 -0.083 0.000 2.440 242 F HA 0.468 4.994 4.527 -0.002 0.000 0.328 242 F C -0.167 175.508 175.800 -0.208 0.000 1.070 242 F CA -0.424 57.486 58.000 -0.151 0.000 1.011 242 F CB 0.869 39.644 39.000 -0.374 0.000 1.226 242 F HN -0.309 nan 8.300 nan 0.000 0.491 243 F N 1.126 121.233 119.950 0.262 0.000 2.427 243 F HA 0.388 4.915 4.527 -0.001 0.000 0.346 243 F C -0.887 174.967 175.800 0.091 0.000 1.120 243 F CA -0.789 57.395 58.000 0.307 0.000 1.033 243 F CB 0.839 40.062 39.000 0.372 0.000 1.126 243 F HN 0.219 nan 8.300 nan 0.000 0.462 244 Y N 4.383 124.987 120.300 0.508 0.000 2.385 244 Y HA 0.403 4.952 4.550 -0.001 0.000 0.341 244 Y C -0.308 175.811 175.900 0.366 0.000 0.965 244 Y CA -0.981 57.401 58.100 0.470 0.000 1.180 244 Y CB 0.951 39.737 38.460 0.544 0.000 1.139 244 Y HN 0.353 nan 8.280 nan 0.000 0.502 245 L N 5.535 126.946 121.223 0.315 0.000 2.281 245 L HA 0.453 4.792 4.340 -0.001 0.000 0.285 245 L C -0.886 176.090 176.870 0.177 0.000 1.074 245 L CA -0.422 54.524 54.840 0.178 0.000 0.817 245 L CB 0.160 42.203 42.059 -0.027 0.000 1.168 245 L HN 0.490 nan 8.230 nan 0.000 0.434 246 M N 3.757 123.498 119.600 0.235 0.000 2.436 246 M HA 0.365 4.844 4.480 -0.001 0.000 0.331 246 M C -0.456 175.859 176.300 0.024 0.000 1.135 246 M CA -0.869 54.539 55.300 0.181 0.000 0.987 246 M CB 1.457 34.214 32.600 0.261 0.000 1.687 246 M HN 0.641 nan 8.290 nan 0.000 0.445 247 D N 3.350 123.669 120.400 -0.135 0.000 2.387 247 D HA 0.353 4.992 4.640 -0.001 0.000 0.251 247 D C -2.033 173.901 176.300 -0.609 0.000 1.141 247 D CA -1.672 51.962 54.000 -0.611 0.000 0.987 247 D CB 0.310 40.812 40.800 -0.496 0.000 1.116 247 D HN 0.290 nan 8.370 nan 0.000 0.491 248 P HA -0.139 nan 4.420 nan 0.000 0.229 248 P C 0.231 177.397 177.300 -0.223 0.000 1.150 248 P CA 1.075 63.864 63.100 -0.519 0.000 0.765 248 P CB 0.164 31.520 31.700 -0.574 0.000 0.783 249 E N -1.198 118.912 120.200 -0.149 0.000 2.501 249 E HA 0.250 4.599 4.350 -0.001 0.000 0.201 249 E C 1.053 177.645 176.600 -0.014 0.000 1.016 249 E CA 0.127 56.516 56.400 -0.020 0.000 0.920 249 E CB -0.124 29.621 29.700 0.075 0.000 1.023 249 E HN 0.162 nan 8.360 nan 0.000 0.474 250 G N 1.733 110.515 108.800 -0.030 0.000 2.148 250 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 250 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 250 G C 0.238 175.181 174.900 0.072 0.000 0.981 250 G CA 0.067 45.187 45.100 0.033 0.000 0.670 250 G HN 0.142 nan 8.290 nan 0.000 0.528 251 Q N -0.904 118.931 119.800 0.059 0.000 2.230 251 Q HA 0.532 4.871 4.340 -0.001 0.000 0.248 251 Q C 0.070 176.158 176.000 0.147 0.000 0.915 251 Q CA -0.911 54.952 55.803 0.100 0.000 0.900 251 Q CB 1.240 30.033 28.738 0.090 0.000 1.229 251 Q HN 0.317 nan 8.270 nan 0.000 0.439 252 F N 2.188 122.158 119.950 0.033 0.000 2.495 252 F HA 0.047 4.574 4.527 -0.001 0.000 0.365 252 F C 0.374 176.196 175.800 0.036 0.000 1.090 252 F CA 0.195 58.226 58.000 0.051 0.000 1.235 252 F CB 0.463 39.475 39.000 0.020 0.000 1.119 252 F HN 0.271 nan 8.300 nan 0.000 0.562 253 V N 3.086 122.553 119.914 -0.745 0.000 2.743 253 V HA 0.200 4.319 4.120 -0.001 0.000 0.237 253 V C -0.256 175.165 176.094 -1.121 0.000 1.113 253 V CA 0.769 62.632 62.300 -0.729 0.000 1.141 253 V CB -0.010 31.551 31.823 -0.436 0.000 0.873 253 V HN 0.783 nan 8.190 nan 0.000 0.486 254 D N -1.561 118.143 120.400 -1.161 0.000 2.648 254 D HA 0.579 5.218 4.640 -0.001 0.000 0.244 254 D C -1.558 174.618 176.300 -0.207 0.000 1.244 254 D CA 0.162 53.743 54.000 -0.698 0.000 0.772 254 D CB 2.147 42.638 40.800 -0.515 0.000 1.379 254 D HN 0.237 nan 8.370 nan 0.000 0.428 255 A N 2.345 125.197 122.820 0.054 0.000 2.310 255 A HA 0.637 4.956 4.320 -0.001 0.000 0.304 255 A C -0.817 176.852 177.584 0.141 0.000 1.231 255 A CA -0.570 51.487 52.037 0.034 0.000 0.799 255 A CB 0.234 19.129 19.000 -0.175 0.000 1.162 255 A HN 0.415 nan 8.150 nan 0.000 0.486 256 L N 3.517 124.870 121.223 0.217 0.000 2.260 256 L HA 0.565 4.905 4.340 -0.001 0.000 0.289 256 L C 1.004 178.232 176.870 0.595 0.000 1.057 256 L CA -0.391 54.614 54.840 0.275 0.000 0.811 256 L CB 1.184 43.253 42.059 0.015 0.000 1.184 256 L HN 0.779 nan 8.230 nan 0.000 0.429 257 G N 1.733 110.916 108.800 0.638 0.000 2.583 257 G HA2 0.234 4.193 3.960 -0.001 0.000 0.280 257 G HA3 0.234 4.193 3.960 -0.001 0.000 0.280 257 G C 0.671 175.732 174.900 0.269 0.000 1.376 257 G CA -0.597 44.612 45.100 0.182 0.000 1.043 257 G HN 0.734 nan 8.290 nan 0.000 0.538 258 R N -0.382 120.151 120.500 0.054 0.000 2.170 258 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 258 R C 2.189 178.579 176.300 0.151 0.000 1.145 258 R CA 1.928 58.087 56.100 0.098 0.000 0.984 258 R CB -0.469 29.837 30.300 0.010 0.000 0.869 258 R HN 0.582 nan 8.270 nan 0.000 0.455 259 N N -0.310 118.476 118.700 0.143 0.000 2.037 259 N HA -0.214 4.525 4.740 -0.001 0.000 0.196 259 N C -0.170 175.335 175.510 -0.007 0.000 1.034 259 N CA 1.487 54.544 53.050 0.010 0.000 0.861 259 N CB -0.470 37.944 38.487 -0.121 0.000 1.039 259 N HN 0.214 nan 8.380 nan 0.000 0.427 260 Y N 1.115 121.532 120.300 0.195 0.000 2.377 260 Y HA 0.123 4.672 4.550 -0.001 0.000 0.330 260 Y C 0.730 176.835 175.900 0.343 0.000 1.108 260 Y CA -0.955 57.286 58.100 0.235 0.000 1.308 260 Y CB 0.223 38.819 38.460 0.226 0.000 1.216 260 Y HN 0.201 nan 8.280 nan 0.000 0.518 261 D N 0.250 120.895 120.400 0.408 0.000 2.589 261 D HA 0.214 4.853 4.640 -0.001 0.000 0.268 261 D C 0.606 177.228 176.300 0.536 0.000 1.182 261 D CA -0.480 53.730 54.000 0.350 0.000 1.087 261 D CB 0.331 41.241 40.800 0.184 0.000 1.186 261 D HN 0.330 nan 8.370 nan 0.000 0.620 262 E N -0.424 119.980 120.200 0.340 0.000 2.097 262 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 262 E C 1.725 178.554 176.600 0.382 0.000 1.000 262 E CA 1.778 58.403 56.400 0.376 0.000 0.804 262 E CB -0.171 29.628 29.700 0.166 0.000 0.740 262 E HN 0.432 nan 8.360 nan 0.000 0.454 263 K N -0.588 119.949 120.400 0.229 0.000 2.063 263 K HA 0.091 4.410 4.320 -0.001 0.000 0.204 263 K C 2.301 178.952 176.600 0.085 0.000 1.039 263 K CA 1.303 57.672 56.287 0.136 0.000 0.957 263 K CB -0.244 32.314 32.500 0.098 0.000 0.764 263 K HN -0.019 nan 8.250 nan 0.000 0.447 264 T N 0.937 115.561 114.554 0.117 0.000 2.803 264 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 264 T C 1.924 176.692 174.700 0.115 0.000 1.052 264 T CA 1.506 63.671 62.100 0.109 0.000 1.136 264 T CB -0.551 68.379 68.868 0.103 0.000 0.864 264 T HN 0.499 nan 8.240 nan 0.000 0.467 265 G N 1.047 109.885 108.800 0.063 0.000 2.418 265 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 265 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 265 G C 1.684 176.024 174.900 -0.935 0.000 1.158 265 G CA 0.884 45.645 45.100 -0.565 0.000 0.771 265 G HN 0.453 nan 8.290 nan 0.000 0.545 266 V N 1.506 120.998 119.914 -0.704 0.000 2.343 266 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 266 V C 2.568 178.389 176.094 -0.456 0.000 1.051 266 V CA 2.081 64.044 62.300 -0.562 0.000 1.036 266 V CB -0.456 31.197 31.823 -0.283 0.000 0.654 266 V HN 0.290 nan 8.190 nan 0.000 0.451 267 D N 0.179 120.407 120.400 -0.286 0.000 2.116 267 D HA -0.221 4.419 4.640 -0.001 0.000 0.193 267 D C 2.172 178.322 176.300 -0.249 0.000 0.998 267 D CA 1.684 55.550 54.000 -0.224 0.000 0.836 267 D CB -0.183 40.561 40.800 -0.094 0.000 0.951 267 D HN 0.305 nan 8.370 nan 0.000 0.449 268 K N 1.058 121.327 120.400 -0.218 0.000 2.057 268 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 268 K C 2.173 178.611 176.600 -0.269 0.000 1.049 268 K CA 0.746 56.901 56.287 -0.219 0.000 0.931 268 K CB -0.585 31.803 32.500 -0.186 0.000 0.714 268 K HN 0.151 nan 8.250 nan 0.000 0.440 269 I N -0.150 120.197 120.570 -0.370 0.000 2.142 269 I HA -0.281 3.889 4.170 -0.001 0.000 0.240 269 I C 2.056 177.946 176.117 -0.378 0.000 1.078 269 I CA 1.074 62.157 61.300 -0.362 0.000 1.343 269 I CB -0.324 37.385 38.000 -0.485 0.000 1.046 269 I HN -0.071 nan 8.210 nan 0.000 0.405 270 V N 0.791 120.440 119.914 -0.442 0.000 2.324 270 V HA -0.343 3.776 4.120 -0.001 0.000 0.250 270 V C 2.506 178.421 176.094 -0.300 0.000 1.060 270 V CA 2.269 64.307 62.300 -0.437 0.000 1.042 270 V CB -0.738 30.724 31.823 -0.601 0.000 0.650 270 V HN 0.510 nan 8.190 nan 0.000 0.450 271 E N -0.745 119.280 120.200 -0.291 0.000 2.058 271 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 271 E C 2.261 178.704 176.600 -0.261 0.000 0.997 271 E CA 1.666 57.903 56.400 -0.271 0.000 0.801 271 E CB -0.126 29.370 29.700 -0.340 0.000 0.746 271 E HN 0.708 nan 8.360 nan 0.000 0.450 272 H N -0.491 118.472 119.070 -0.178 0.000 2.389 272 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 272 H C 2.354 177.601 175.328 -0.135 0.000 1.081 272 H CA 1.364 57.335 56.048 -0.127 0.000 1.345 272 H CB -0.077 29.590 29.762 -0.157 0.000 1.393 272 H HN 0.120 nan 8.280 nan 0.000 0.520 273 V N 1.211 120.967 119.914 -0.263 0.000 2.295 273 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 273 V C 2.535 178.621 176.094 -0.014 0.000 1.049 273 V CA 1.845 63.909 62.300 -0.393 0.000 1.024 273 V CB -0.351 31.142 31.823 -0.550 0.000 0.648 273 V HN 0.196 nan 8.190 nan 0.000 0.447 274 K N 1.374 121.747 120.400 -0.044 0.000 2.147 274 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 274 K C 2.168 178.805 176.600 0.063 0.000 1.049 274 K CA 1.626 57.923 56.287 0.015 0.000 0.936 274 K CB -0.465 32.021 32.500 -0.024 0.000 0.722 274 K HN 0.638 nan 8.250 nan 0.000 0.446 275 S N -1.241 114.504 115.700 0.075 0.000 2.562 275 S HA -0.001 4.468 4.470 -0.001 0.000 0.221 275 S C 0.709 175.401 174.600 0.153 0.000 0.975 275 S CA -0.466 57.787 58.200 0.088 0.000 0.918 275 S CB -0.418 62.822 63.200 0.066 0.000 0.772 275 S HN 0.294 nan 8.310 nan 0.000 0.531 276 Y N 0.000 120.375 120.300 0.125 0.000 2.660 276 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 276 Y CA 0.000 58.194 58.100 0.156 0.000 1.940 276 Y CB 0.000 38.649 38.460 0.315 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758