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_C DATA FIRST_RESID 111 DATA SEQUENCE GKPSLGGPFH LEDMYGNEFT EKNLLGKFSI IYFGFSNCPD ICPDELDKLG DATA SEQUENCE LWLNTLSSKY GITLQPLFIT CDPARDSPAV LKEYLSDFHP SILGLTGTFD DATA SEQUENCE EVKNACKKYR VXXXXXXXXX XXXXXLVDHS IFFYLMDPEG QFVDALGRNY DATA SEQUENCE DEKTGVDKIV EHVKSYVPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 111 G C 0.000 174.949 174.900 0.082 0.000 0.946 111 G CA 0.000 45.138 45.100 0.063 0.000 0.502 112 K N 2.045 122.518 120.400 0.121 0.000 2.180 112 K HA 0.409 4.729 4.320 0.000 0.000 0.251 112 K C -2.071 174.616 176.600 0.145 0.000 1.014 112 K CA -1.083 55.311 56.287 0.178 0.000 0.913 112 K CB 0.454 33.138 32.500 0.306 0.000 1.008 112 K HN 0.176 nan 8.250 nan 0.000 0.490 113 P HA -0.079 nan 4.420 nan 0.000 0.264 113 P C -0.397 176.873 177.300 -0.051 0.000 1.183 113 P CA 0.152 63.242 63.100 -0.018 0.000 0.763 113 P CB 0.694 32.337 31.700 -0.095 0.000 0.807 114 S N 2.818 118.483 115.700 -0.059 0.000 4.117 114 S HA 0.126 4.596 4.470 0.000 0.000 0.191 114 S C 0.332 174.827 174.600 -0.175 0.000 1.308 114 S CA -0.521 57.639 58.200 -0.066 0.000 0.906 114 S CB -1.485 61.687 63.200 -0.046 0.000 1.565 114 S HN 0.201 nan 8.310 nan 0.000 0.439 115 L N 2.672 123.714 121.223 -0.302 0.000 2.439 115 L HA 0.741 5.081 4.340 0.000 0.000 0.261 115 L C 1.152 177.719 176.870 -0.504 0.000 1.153 115 L CA 1.211 55.744 54.840 -0.512 0.000 0.808 115 L CB 0.220 41.780 42.059 -0.832 0.000 1.126 115 L HN 0.661 nan 8.230 nan 0.000 0.460 116 G N 0.379 108.636 108.800 -0.904 0.000 2.712 116 G HA2 0.469 4.429 3.960 0.000 0.000 0.683 116 G HA3 0.469 4.429 3.960 0.000 0.000 0.683 116 G C -0.300 174.424 174.900 -0.293 0.000 1.320 116 G CA -0.210 44.402 45.100 -0.812 0.000 0.847 116 G HN 1.539 nan 8.290 nan 0.000 0.553 117 G N -1.052 107.726 108.800 -0.038 0.000 2.369 117 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 117 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 117 G C -3.169 171.820 174.900 0.147 0.000 1.301 117 G CA 0.296 45.417 45.100 0.034 0.000 0.913 117 G HN 1.268 nan 8.290 nan 0.000 0.540 118 P HA 0.492 nan 4.420 nan 0.000 0.268 118 P C -0.912 176.505 177.300 0.196 0.000 1.204 118 P CA 0.409 63.535 63.100 0.043 0.000 0.768 118 P CB 0.247 31.956 31.700 0.016 0.000 0.842 119 F N -0.165 119.865 119.950 0.132 0.000 2.668 119 F HA 0.636 5.163 4.527 0.001 0.000 0.309 119 F C -1.541 174.376 175.800 0.195 0.000 1.117 119 F CA -1.369 56.727 58.000 0.160 0.000 0.951 119 F CB 1.465 40.576 39.000 0.184 0.000 1.323 119 F HN 0.325 nan 8.300 nan 0.000 0.451 120 H N 2.091 121.371 119.070 0.350 0.000 3.013 120 H HA 0.798 5.354 4.556 0.000 0.000 0.326 120 H C -1.676 173.817 175.328 0.275 0.000 0.973 120 H CA -0.310 55.871 56.048 0.222 0.000 1.369 120 H CB 1.091 30.919 29.762 0.110 0.000 1.598 120 H HN 0.797 nan 8.280 nan 0.000 0.518 121 L N 2.570 123.883 121.223 0.150 0.000 2.161 121 L HA 0.560 4.900 4.340 0.000 0.000 0.248 121 L C -0.656 176.246 176.870 0.054 0.000 1.088 121 L CA -1.152 53.769 54.840 0.136 0.000 0.987 121 L CB 1.999 44.149 42.059 0.151 0.000 1.563 121 L HN 0.646 nan 8.230 nan 0.000 0.472 122 E N -0.635 119.604 120.200 0.065 0.000 2.340 122 E HA 0.416 4.766 4.350 0.000 0.000 0.273 122 E C -1.978 174.649 176.600 0.046 0.000 0.891 122 E CA -0.934 55.508 56.400 0.070 0.000 0.757 122 E CB 2.234 31.970 29.700 0.060 0.000 1.231 122 E HN 0.504 nan 8.360 nan 0.000 0.439 123 D N 1.930 122.379 120.400 0.081 0.000 2.451 123 D HA 0.034 4.675 4.640 0.000 0.000 0.259 123 D C 1.394 177.673 176.300 -0.035 0.000 1.201 123 D CA -0.714 53.294 54.000 0.013 0.000 1.028 123 D CB 0.454 41.318 40.800 0.108 0.000 1.095 123 D HN 0.692 nan 8.370 nan 0.000 0.539 124 M N -1.689 117.814 119.600 -0.161 0.000 2.700 124 M HA -0.005 4.475 4.480 0.000 0.000 0.249 124 M C 0.168 176.228 176.300 -0.400 0.000 1.082 124 M CA 1.025 56.149 55.300 -0.292 0.000 1.077 124 M CB -0.564 31.805 32.600 -0.385 0.000 1.477 124 M HN 0.358 nan 8.290 nan 0.000 0.529 125 Y N 0.544 120.877 120.300 0.055 0.000 2.467 125 Y HA 0.431 4.981 4.550 0.000 0.000 0.250 125 Y C 1.721 177.653 175.900 0.053 0.000 1.155 125 Y CA 0.268 58.401 58.100 0.054 0.000 1.249 125 Y CB 0.800 39.294 38.460 0.056 0.000 1.146 125 Y HN 0.523 nan 8.280 nan 0.000 0.524 126 G N -0.017 108.868 108.800 0.142 0.000 2.179 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 126 G C -0.141 174.830 174.900 0.118 0.000 0.990 126 G CA -0.416 44.751 45.100 0.113 0.000 0.646 126 G HN 0.245 nan 8.290 nan 0.000 0.517 127 N N 1.244 120.035 118.700 0.152 0.000 2.530 127 N HA 0.316 5.056 4.740 0.000 0.000 0.273 127 N C 0.278 175.863 175.510 0.125 0.000 1.173 127 N CA -0.094 53.037 53.050 0.135 0.000 0.967 127 N CB 1.115 39.699 38.487 0.161 0.000 1.109 127 N HN 0.636 nan 8.380 nan 0.000 0.453 128 E N 1.071 121.315 120.200 0.073 0.000 2.413 128 E HA 0.050 4.400 4.350 0.000 0.000 0.263 128 E C -1.284 175.347 176.600 0.053 0.000 1.015 128 E CA 0.170 56.572 56.400 0.004 0.000 0.916 128 E CB 0.431 30.103 29.700 -0.047 0.000 0.947 128 E HN 0.392 nan 8.360 nan 0.000 0.440 129 F N 3.704 123.578 119.950 -0.126 0.000 2.617 129 F HA 0.252 4.780 4.527 0.001 0.000 0.325 129 F C -0.424 175.325 175.800 -0.085 0.000 1.179 129 F CA -0.304 57.670 58.000 -0.043 0.000 0.965 129 F CB 1.501 40.534 39.000 0.056 0.000 1.232 129 F HN 0.525 nan 8.300 nan 0.000 0.461 130 T N 0.662 115.022 114.554 -0.323 0.000 2.807 130 T HA 0.262 4.612 4.350 0.000 0.000 0.277 130 T C 0.842 175.026 174.700 -0.860 0.000 1.006 130 T CA -0.304 61.501 62.100 -0.492 0.000 1.006 130 T CB 1.412 70.090 68.868 -0.317 0.000 1.274 130 T HN 0.558 nan 8.240 nan 0.000 0.569 131 E N 0.463 119.965 120.200 -1.163 0.000 2.333 131 E HA -0.136 4.214 4.350 0.000 0.000 0.198 131 E C 1.217 177.611 176.600 -0.344 0.000 1.007 131 E CA 0.917 56.853 56.400 -0.774 0.000 0.845 131 E CB -0.302 29.109 29.700 -0.481 0.000 0.766 131 E HN 0.525 nan 8.360 nan 0.000 0.507 132 K N 0.960 121.158 120.400 -0.338 0.000 2.283 132 K HA -0.043 4.278 4.320 0.000 0.000 0.202 132 K C 1.192 177.635 176.600 -0.262 0.000 1.048 132 K CA 0.883 57.031 56.287 -0.232 0.000 0.948 132 K CB -0.425 31.960 32.500 -0.191 0.000 0.742 132 K HN 0.244 nan 8.250 nan 0.000 0.458 133 N N 0.564 119.002 118.700 -0.437 0.000 2.521 133 N HA 0.036 4.776 4.740 0.000 0.000 0.188 133 N C 1.244 176.606 175.510 -0.247 0.000 1.146 133 N CA 0.188 52.919 53.050 -0.531 0.000 0.893 133 N CB 0.032 37.693 38.487 -1.377 0.000 0.975 133 N HN 0.086 nan 8.380 nan 0.000 0.451 134 L N -0.071 121.092 121.223 -0.101 0.000 2.446 134 L HA 0.161 4.501 4.340 0.000 0.000 0.219 134 L C 0.258 177.115 176.870 -0.021 0.000 1.116 134 L CA 0.053 54.923 54.840 0.049 0.000 0.844 134 L CB -0.112 42.031 42.059 0.139 0.000 0.970 134 L HN 0.134 nan 8.230 nan 0.000 0.457 135 L N 0.439 121.623 121.223 -0.064 0.000 2.456 135 L HA 0.170 4.510 4.340 0.000 0.000 0.272 135 L C 1.354 178.183 176.870 -0.069 0.000 1.189 135 L CA 0.664 55.461 54.840 -0.070 0.000 0.846 135 L CB 0.207 42.226 42.059 -0.067 0.000 1.111 135 L HN 0.338 nan 8.230 nan 0.000 0.475 136 G N 1.686 110.435 108.800 -0.084 0.000 2.159 136 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 136 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 136 G C 0.003 174.851 174.900 -0.085 0.000 0.977 136 G CA 0.459 45.518 45.100 -0.068 0.000 0.652 136 G HN 0.746 nan 8.290 nan 0.000 0.531 137 K N -1.593 118.723 120.400 -0.140 0.000 2.615 137 K HA 0.646 4.966 4.320 0.000 0.000 0.291 137 K C -1.372 175.107 176.600 -0.202 0.000 1.017 137 K CA -1.310 54.911 56.287 -0.110 0.000 0.882 137 K CB 0.825 33.332 32.500 0.011 0.000 1.522 137 K HN 0.014 nan 8.250 nan 0.000 0.412 138 F N 1.536 121.442 119.950 -0.073 0.000 2.411 138 F HA 0.319 4.846 4.527 0.000 0.000 0.355 138 F C 0.015 175.817 175.800 0.004 0.000 1.117 138 F CA 0.329 58.286 58.000 -0.072 0.000 1.139 138 F CB 1.751 40.691 39.000 -0.099 0.000 1.120 138 F HN 0.427 nan 8.300 nan 0.000 0.493 139 S N 4.857 120.678 115.700 0.203 0.000 2.568 139 S HA 0.654 5.124 4.470 0.000 0.000 0.302 139 S C -0.917 173.819 174.600 0.226 0.000 1.082 139 S CA -0.706 57.616 58.200 0.203 0.000 1.009 139 S CB 1.939 65.268 63.200 0.214 0.000 1.069 139 S HN 0.563 nan 8.310 nan 0.000 0.500 140 I N 2.800 123.496 120.570 0.210 0.000 2.439 140 I HA 0.525 4.695 4.170 0.000 0.000 0.285 140 I C -1.648 174.643 176.117 0.290 0.000 1.021 140 I CA -0.845 60.610 61.300 0.258 0.000 1.091 140 I CB 0.545 38.662 38.000 0.195 0.000 1.242 140 I HN 0.584 nan 8.210 nan 0.000 0.439 141 I N 7.645 128.429 120.570 0.357 0.000 2.412 141 I HA 0.337 4.507 4.170 0.000 0.000 0.296 141 I C -1.378 174.993 176.117 0.423 0.000 0.987 141 I CA -0.813 60.621 61.300 0.222 0.000 1.180 141 I CB 1.720 39.694 38.000 -0.044 0.000 1.340 141 I HN 0.491 nan 8.210 nan 0.000 0.455 142 Y N 6.504 126.856 120.300 0.087 0.000 2.373 142 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 142 Y C -1.561 174.267 175.900 -0.120 0.000 0.979 142 Y CA -1.188 56.979 58.100 0.111 0.000 1.080 142 Y CB 1.313 39.867 38.460 0.157 0.000 1.190 142 Y HN 0.314 nan 8.280 nan 0.000 0.446 143 F N 4.652 124.179 119.950 -0.705 0.000 2.408 143 F HA 0.747 5.274 4.527 0.000 0.000 0.344 143 F C 0.776 176.052 175.800 -0.875 0.000 1.112 143 F CA 0.380 57.968 58.000 -0.686 0.000 1.096 143 F CB 1.724 40.473 39.000 -0.418 0.000 1.129 143 F HN 0.700 nan 8.300 nan 0.000 0.486 144 G N 2.308 110.844 108.800 -0.440 0.000 2.494 144 G HA2 0.597 4.557 3.960 0.000 0.000 0.308 144 G HA3 0.597 4.557 3.960 0.000 0.000 0.308 144 G C -1.951 173.040 174.900 0.152 0.000 1.263 144 G CA -0.773 44.316 45.100 -0.017 0.000 0.840 144 G HN 0.608 nan 8.290 nan 0.000 0.479 145 F N -1.483 118.519 119.950 0.087 0.000 2.641 145 F HA 0.605 5.132 4.527 0.000 0.000 0.308 145 F C 1.111 176.851 175.800 -0.099 0.000 1.105 145 F CA -0.192 57.797 58.000 -0.019 0.000 0.964 145 F CB 1.474 40.411 39.000 -0.105 0.000 1.294 145 F HN 0.685 nan 8.300 nan 0.000 0.442 146 S N 0.307 115.840 115.700 -0.278 0.000 2.419 146 S HA -0.197 4.273 4.470 0.000 0.000 0.235 146 S C 0.652 174.913 174.600 -0.566 0.000 1.019 146 S CA 1.733 59.367 58.200 -0.943 0.000 0.982 146 S CB -0.838 61.975 63.200 -0.646 0.000 0.789 146 S HN 0.801 nan 8.310 nan 0.000 0.490 147 N N 0.350 118.910 118.700 -0.234 0.000 2.313 147 N HA 0.227 4.967 4.740 0.000 0.000 0.207 147 N C -0.230 175.084 175.510 -0.326 0.000 1.141 147 N CA -0.016 52.970 53.050 -0.106 0.000 0.830 147 N CB 0.230 38.810 38.487 0.154 0.000 1.008 147 N HN 0.464 nan 8.380 nan 0.000 0.481 148 C N 2.836 121.574 119.300 -0.937 0.000 2.576 148 C HA 0.329 4.789 4.460 0.000 0.000 0.401 148 C C -2.145 172.662 174.990 -0.306 0.000 1.314 148 C CA -1.712 56.728 59.018 -0.963 0.000 1.855 148 C CB -0.129 26.878 27.740 -1.223 0.000 2.537 148 C HN 0.306 nan 8.230 nan 0.000 0.578 149 P HA 0.364 nan 4.420 nan 0.000 0.292 149 P C 0.004 177.288 177.300 -0.025 0.000 1.287 149 P CA 0.413 63.487 63.100 -0.043 0.000 0.800 149 P CB 1.317 33.014 31.700 -0.004 0.000 0.945 150 D N 1.441 121.838 120.400 -0.006 0.000 4.173 150 D HA -0.257 4.383 4.640 0.000 0.000 0.206 150 D C 1.530 177.826 176.300 -0.008 0.000 1.143 150 D CA 1.865 55.865 54.000 -0.001 0.000 2.351 150 D CB -1.755 39.045 40.800 -0.001 0.000 1.180 150 D HN 0.276 nan 8.370 nan 0.000 0.409 151 I N 1.367 121.931 120.570 -0.010 0.000 2.069 151 I HA -0.282 3.888 4.170 0.000 0.000 0.237 151 I C 2.871 178.988 176.117 0.001 0.000 1.053 151 I CA 1.947 63.245 61.300 -0.003 0.000 1.311 151 I CB -0.742 37.271 38.000 0.022 0.000 1.030 151 I HN 0.418 nan 8.210 nan 0.000 0.398 152 C N 0.174 119.489 119.300 0.025 0.000 2.432 152 C HA -0.077 4.383 4.460 0.000 0.000 0.277 152 C C 0.337 175.279 174.990 -0.079 0.000 1.249 152 C CA 0.825 59.892 59.018 0.082 0.000 1.725 152 C CB -2.011 25.801 27.740 0.119 0.000 2.028 152 C HN 0.374 nan 8.230 nan 0.000 0.477 153 P HA -0.106 nan 4.420 nan 0.000 0.215 153 P C 0.927 178.215 177.300 -0.019 0.000 1.153 153 P CA 1.562 64.684 63.100 0.037 0.000 0.853 153 P CB -0.205 31.597 31.700 0.171 0.000 0.788 154 D N -0.803 119.572 120.400 -0.042 0.000 2.144 154 D HA -0.147 4.493 4.640 0.000 0.000 0.199 154 D C 1.881 178.091 176.300 -0.149 0.000 0.984 154 D CA 1.016 54.976 54.000 -0.067 0.000 0.834 154 D CB -0.369 40.400 40.800 -0.053 0.000 0.955 154 D HN 0.227 nan 8.370 nan 0.000 0.465 155 E N 0.579 120.643 120.200 -0.227 0.000 2.072 155 E HA -0.064 4.287 4.350 0.000 0.000 0.191 155 E C 2.550 178.942 176.600 -0.347 0.000 0.985 155 E CA 0.235 56.438 56.400 -0.328 0.000 0.801 155 E CB -0.264 29.009 29.700 -0.712 0.000 0.750 155 E HN 0.350 nan 8.360 nan 0.000 0.452 156 L N 1.160 122.080 121.223 -0.505 0.000 2.141 156 L HA -0.184 4.156 4.340 0.000 0.000 0.209 156 L C 2.052 178.742 176.870 -0.300 0.000 1.094 156 L CA 0.903 55.395 54.840 -0.580 0.000 0.763 156 L CB -0.292 40.990 42.059 -1.295 0.000 0.908 156 L HN -0.015 nan 8.230 nan 0.000 0.437 157 D N 0.115 120.433 120.400 -0.137 0.000 2.097 157 D HA -0.192 4.448 4.640 0.000 0.000 0.197 157 D C 2.123 178.316 176.300 -0.180 0.000 0.984 157 D CA 1.097 55.088 54.000 -0.015 0.000 0.826 157 D CB 0.025 40.832 40.800 0.013 0.000 0.973 157 D HN 0.169 nan 8.370 nan 0.000 0.460 158 K N 0.221 120.431 120.400 -0.316 0.000 2.057 158 K HA -0.153 4.167 4.320 0.000 0.000 0.207 158 K C 2.099 178.158 176.600 -0.901 0.000 1.049 158 K CA 0.684 56.624 56.287 -0.579 0.000 0.931 158 K CB -0.195 31.911 32.500 -0.656 0.000 0.714 158 K HN 0.015 nan 8.250 nan 0.000 0.440 159 L N 0.793 121.551 121.223 -0.775 0.000 2.046 159 L HA -0.049 4.291 4.340 0.000 0.000 0.208 159 L C 2.106 178.792 176.870 -0.306 0.000 1.077 159 L CA 2.292 56.733 54.840 -0.665 0.000 0.747 159 L CB -0.999 40.806 42.059 -0.423 0.000 0.896 159 L HN 0.284 nan 8.230 nan 0.000 0.432 160 G N -0.500 108.190 108.800 -0.183 0.000 2.422 160 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 160 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 160 G C 1.592 176.513 174.900 0.034 0.000 1.146 160 G CA 1.044 46.147 45.100 0.004 0.000 0.769 160 G HN 0.442 nan 8.290 nan 0.000 0.547 161 L N -1.028 120.162 121.223 -0.055 0.000 2.046 161 L HA -0.061 4.279 4.340 0.000 0.000 0.208 161 L C 2.892 179.836 176.870 0.124 0.000 1.077 161 L CA 0.823 55.671 54.840 0.014 0.000 0.747 161 L CB -0.435 41.599 42.059 -0.043 0.000 0.896 161 L HN 0.237 nan 8.230 nan 0.000 0.432 162 W N 0.518 121.759 121.300 -0.099 0.000 2.354 162 W HA -0.150 4.510 4.660 0.000 0.000 0.315 162 W C 2.459 178.907 176.519 -0.118 0.000 1.206 162 W CA 0.694 57.961 57.345 -0.129 0.000 1.290 162 W CB -1.156 28.166 29.460 -0.231 0.000 1.152 162 W HN 0.083 nan 8.180 nan 0.000 0.489 163 L N 0.050 121.315 121.223 0.070 0.000 2.012 163 L HA -0.278 4.062 4.340 0.000 0.000 0.210 163 L C 2.009 178.898 176.870 0.031 0.000 1.073 163 L CA 1.837 56.633 54.840 -0.073 0.000 0.748 163 L CB -1.123 40.665 42.059 -0.452 0.000 0.891 163 L HN 0.081 nan 8.230 nan 0.000 0.431 164 N N -1.290 117.477 118.700 0.112 0.000 2.188 164 N HA -0.146 4.594 4.740 0.000 0.000 0.184 164 N C 1.661 177.244 175.510 0.121 0.000 1.018 164 N CA 1.509 54.656 53.050 0.161 0.000 0.858 164 N CB 0.022 38.612 38.487 0.171 0.000 0.989 164 N HN 0.275 nan 8.380 nan 0.000 0.426 165 T N 1.303 115.935 114.554 0.130 0.000 2.777 165 T HA -0.013 4.337 4.350 0.000 0.000 0.266 165 T C 1.981 176.793 174.700 0.187 0.000 1.040 165 T CA 0.623 62.809 62.100 0.144 0.000 1.141 165 T CB -0.154 68.815 68.868 0.169 0.000 0.868 165 T HN 0.127 nan 8.240 nan 0.000 0.444 166 L N 1.431 122.744 121.223 0.151 0.000 2.017 166 L HA -0.149 4.191 4.340 0.000 0.000 0.208 166 L C 2.954 179.918 176.870 0.157 0.000 1.073 166 L CA 1.642 56.572 54.840 0.151 0.000 0.745 166 L CB -0.658 41.412 42.059 0.018 0.000 0.894 166 L HN 0.386 nan 8.230 nan 0.000 0.432 167 S N -0.984 114.779 115.700 0.105 0.000 2.357 167 S HA -0.163 4.308 4.470 0.000 0.000 0.221 167 S C 2.154 176.796 174.600 0.069 0.000 1.031 167 S CA 1.009 59.262 58.200 0.087 0.000 0.982 167 S CB -0.636 62.616 63.200 0.087 0.000 0.853 167 S HN 0.522 nan 8.310 nan 0.000 0.458 168 S N 2.421 118.158 115.700 0.061 0.000 2.371 168 S HA 0.036 4.506 4.470 0.000 0.000 0.224 168 S C 1.811 176.389 174.600 -0.038 0.000 1.029 168 S CA 0.751 58.963 58.200 0.020 0.000 0.978 168 S CB -0.459 62.755 63.200 0.023 0.000 0.833 168 S HN 0.599 nan 8.310 nan 0.000 0.466 169 K N -0.476 119.883 120.400 -0.068 0.000 2.284 169 K HA 0.177 4.497 4.320 0.000 0.000 0.198 169 K C 0.706 176.965 176.600 -0.567 0.000 1.048 169 K CA 0.755 56.847 56.287 -0.325 0.000 0.987 169 K CB 0.017 32.259 32.500 -0.429 0.000 0.800 169 K HN 0.517 nan 8.250 nan 0.000 0.486 170 Y N -0.713 119.579 120.300 -0.014 0.000 2.527 170 Y HA 0.251 4.801 4.550 0.000 0.000 0.247 170 Y C 1.012 176.904 175.900 -0.013 0.000 1.138 170 Y CA -0.154 57.933 58.100 -0.021 0.000 1.228 170 Y CB 1.236 39.671 38.460 -0.042 0.000 1.252 170 Y HN 0.110 nan 8.280 nan 0.000 0.531 171 G N 1.725 110.585 108.800 0.100 0.000 2.249 171 G HA2 -0.312 3.649 3.960 0.000 0.000 0.273 171 G HA3 -0.312 3.649 3.960 0.000 0.000 0.273 171 G C -0.094 174.854 174.900 0.080 0.000 1.036 171 G CA 0.278 45.421 45.100 0.072 0.000 0.824 171 G HN 0.369 nan 8.290 nan 0.000 0.504 172 I N 0.720 121.344 120.570 0.090 0.000 2.359 172 I HA 0.402 4.572 4.170 0.000 0.000 0.294 172 I C 0.173 176.317 176.117 0.045 0.000 0.987 172 I CA -0.406 60.924 61.300 0.050 0.000 1.225 172 I CB 1.855 39.853 38.000 -0.003 0.000 1.366 172 I HN 0.024 nan 8.210 nan 0.000 0.466 173 T N 7.174 121.759 114.554 0.051 0.000 2.815 173 T HA 0.557 4.907 4.350 0.000 0.000 0.289 173 T C -0.123 174.617 174.700 0.067 0.000 1.000 173 T CA -0.471 61.663 62.100 0.057 0.000 0.958 173 T CB 0.913 69.823 68.868 0.069 0.000 0.944 173 T HN 0.260 nan 8.240 nan 0.000 0.442 174 L N 2.239 123.493 121.223 0.053 0.000 2.365 174 L HA 0.572 4.912 4.340 0.000 0.000 0.267 174 L C 0.537 177.461 176.870 0.090 0.000 1.033 174 L CA -1.081 53.807 54.840 0.080 0.000 0.802 174 L CB 1.187 43.276 42.059 0.050 0.000 1.267 174 L HN 0.514 nan 8.230 nan 0.000 0.457 175 Q N 3.142 123.014 119.800 0.121 0.000 2.509 175 Q HA 0.314 4.654 4.340 0.000 0.000 0.236 175 Q C -2.489 173.587 176.000 0.127 0.000 1.073 175 Q CA -1.783 54.100 55.803 0.135 0.000 0.867 175 Q CB 1.151 29.994 28.738 0.174 0.000 1.181 175 Q HN 0.215 nan 8.270 nan 0.000 0.526 176 P HA 0.191 nan 4.420 nan 0.000 0.286 176 P C -1.082 176.264 177.300 0.077 0.000 1.269 176 P CA -0.111 63.044 63.100 0.091 0.000 0.787 176 P CB 1.044 32.770 31.700 0.043 0.000 0.920 177 L N 4.265 125.531 121.223 0.071 0.000 2.385 177 L HA 0.508 4.849 4.340 0.000 0.000 0.273 177 L C -0.255 176.629 176.870 0.023 0.000 0.990 177 L CA -0.896 53.921 54.840 -0.037 0.000 0.821 177 L CB 2.138 44.087 42.059 -0.183 0.000 1.279 177 L HN 0.315 nan 8.230 nan 0.000 0.412 178 F N 4.880 124.737 119.950 -0.154 0.000 2.361 178 F HA 0.586 5.113 4.527 0.000 0.000 0.364 178 F C -0.429 175.201 175.800 -0.283 0.000 1.117 178 F CA -0.539 57.383 58.000 -0.130 0.000 1.071 178 F CB 0.716 39.705 39.000 -0.019 0.000 1.188 178 F HN 0.260 nan 8.300 nan 0.000 0.464 179 I N 5.588 125.589 120.570 -0.948 0.000 2.321 179 I HA 0.170 4.340 4.170 0.000 0.000 0.291 179 I C 0.422 175.930 176.117 -1.016 0.000 0.998 179 I CA -0.584 60.125 61.300 -0.985 0.000 1.227 179 I CB 1.787 39.024 38.000 -1.272 0.000 1.368 179 I HN 0.499 nan 8.210 nan 0.000 0.466 180 T N 4.419 118.529 114.554 -0.740 0.000 2.913 180 T HA 0.129 4.479 4.350 0.000 0.000 0.297 180 T C 0.609 175.126 174.700 -0.304 0.000 1.029 180 T CA -0.296 61.488 62.100 -0.526 0.000 1.104 180 T CB 0.512 69.195 68.868 -0.309 0.000 0.964 180 T HN 0.781 nan 8.240 nan 0.000 0.532 181 C N 3.351 122.524 119.300 -0.213 0.000 2.974 181 C HA 0.362 4.822 4.460 0.000 0.000 0.282 181 C C 0.690 175.495 174.990 -0.308 0.000 1.292 181 C CA -0.481 58.411 59.018 -0.208 0.000 1.710 181 C CB -1.121 26.520 27.740 -0.165 0.000 2.036 181 C HN 0.895 nan 8.230 nan 0.000 0.629 182 D N 0.920 121.155 120.400 -0.275 0.000 2.502 182 D HA 0.187 4.828 4.640 0.000 0.000 0.301 182 D C -1.242 174.904 176.300 -0.256 0.000 1.202 182 D CA -1.583 52.233 54.000 -0.306 0.000 0.878 182 D CB 0.745 41.399 40.800 -0.243 0.000 1.062 182 D HN 0.114 nan 8.370 nan 0.000 0.499 183 P HA -0.127 nan 4.420 nan 0.000 0.223 183 P C 1.169 178.427 177.300 -0.071 0.000 1.144 183 P CA 0.583 63.529 63.100 -0.255 0.000 0.783 183 P CB 0.379 31.852 31.700 -0.377 0.000 0.771 184 A N 0.581 123.345 122.820 -0.094 0.000 1.930 184 A HA -0.113 4.207 4.320 0.000 0.000 0.217 184 A C 2.340 179.982 177.584 0.096 0.000 1.175 184 A CA 1.252 53.406 52.037 0.195 0.000 0.627 184 A CB -0.687 18.450 19.000 0.228 0.000 0.815 184 A HN 0.149 nan 8.150 nan 0.000 0.443 185 R N -1.200 119.316 120.500 0.027 0.000 2.257 185 R HA 0.080 4.420 4.340 0.000 0.000 0.195 185 R C -0.494 175.819 176.300 0.023 0.000 0.921 185 R CA 0.238 56.357 56.100 0.032 0.000 1.069 185 R CB 0.170 30.489 30.300 0.032 0.000 1.115 185 R HN 0.218 nan 8.270 nan 0.000 0.571 186 D N 2.352 122.752 120.400 0.001 0.000 2.608 186 D HA 0.028 4.669 4.640 0.000 0.000 0.224 186 D C -0.021 176.280 176.300 0.002 0.000 1.123 186 D CA 0.170 54.171 54.000 0.001 0.000 1.030 186 D CB 0.430 41.220 40.800 -0.018 0.000 1.093 186 D HN 0.126 nan 8.370 nan 0.000 0.497 187 S N 0.589 116.300 115.700 0.019 0.000 2.634 187 S HA 0.294 4.764 4.470 0.000 0.000 0.261 187 S C -1.543 173.063 174.600 0.010 0.000 1.271 187 S CA -1.043 57.169 58.200 0.020 0.000 0.985 187 S CB 1.416 64.634 63.200 0.030 0.000 0.968 187 S HN -0.054 nan 8.310 nan 0.000 0.568 188 P HA -0.063 nan 4.420 nan 0.000 0.215 188 P C 1.578 178.862 177.300 -0.027 0.000 1.153 188 P CA 2.013 65.096 63.100 -0.027 0.000 0.853 188 P CB -0.277 31.410 31.700 -0.023 0.000 0.788 189 A N -0.797 122.025 122.820 0.002 0.000 1.902 189 A HA -0.147 4.173 4.320 0.000 0.000 0.217 189 A C 2.328 179.932 177.584 0.033 0.000 1.181 189 A CA 1.679 53.725 52.037 0.015 0.000 0.623 189 A CB -1.662 17.354 19.000 0.028 0.000 0.818 189 A HN 0.027 nan 8.150 nan 0.000 0.443 190 V N 0.152 120.091 119.914 0.042 0.000 2.343 190 V HA -0.238 3.882 4.120 0.000 0.000 0.247 190 V C 2.539 178.697 176.094 0.107 0.000 1.051 190 V CA 1.854 64.193 62.300 0.065 0.000 1.036 190 V CB -0.673 31.180 31.823 0.050 0.000 0.654 190 V HN 0.564 nan 8.190 nan 0.000 0.451 191 L N -0.680 120.599 121.223 0.093 0.000 2.093 191 L HA -0.166 4.174 4.340 0.000 0.000 0.208 191 L C 2.599 179.546 176.870 0.128 0.000 1.085 191 L CA 1.564 56.499 54.840 0.159 0.000 0.755 191 L CB -0.590 41.538 42.059 0.116 0.000 0.904 191 L HN 0.290 nan 8.230 nan 0.000 0.435 192 K N 0.019 120.437 120.400 0.029 0.000 2.057 192 K HA -0.254 4.066 4.320 0.000 0.000 0.207 192 K C 2.031 178.666 176.600 0.058 0.000 1.049 192 K CA 1.714 57.999 56.287 -0.004 0.000 0.931 192 K CB -0.091 32.379 32.500 -0.051 0.000 0.714 192 K HN 0.304 nan 8.250 nan 0.000 0.440 193 E N 0.051 120.299 120.200 0.080 0.000 2.072 193 E HA -0.220 4.130 4.350 0.000 0.000 0.191 193 E C 1.972 178.646 176.600 0.123 0.000 0.985 193 E CA 0.895 57.345 56.400 0.084 0.000 0.801 193 E CB -0.134 29.615 29.700 0.081 0.000 0.750 193 E HN 0.285 nan 8.360 nan 0.000 0.452 194 Y N 1.134 121.463 120.300 0.048 0.000 2.145 194 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 194 Y C 1.818 177.807 175.900 0.148 0.000 1.145 194 Y CA 1.624 59.773 58.100 0.083 0.000 1.148 194 Y CB -0.169 38.342 38.460 0.085 0.000 0.981 194 Y HN 0.047 nan 8.280 nan 0.000 0.507 195 L N 0.144 121.432 121.223 0.109 0.000 2.465 195 L HA -0.110 4.230 4.340 0.000 0.000 0.224 195 L C 2.431 179.329 176.870 0.046 0.000 1.145 195 L CA 1.037 55.925 54.840 0.080 0.000 0.834 195 L CB -0.716 41.389 42.059 0.076 0.000 0.944 195 L HN 0.341 nan 8.230 nan 0.000 0.451 196 S N -1.559 114.135 115.700 -0.010 0.000 2.469 196 S HA -0.157 4.313 4.470 0.000 0.000 0.238 196 S C 1.208 175.714 174.600 -0.158 0.000 0.998 196 S CA 0.996 59.167 58.200 -0.048 0.000 0.957 196 S CB -0.232 62.950 63.200 -0.031 0.000 0.764 196 S HN 0.372 nan 8.310 nan 0.000 0.514 197 D N 0.257 120.463 120.400 -0.324 0.000 2.328 197 D HA 0.371 5.011 4.640 0.000 0.000 0.221 197 D C -0.287 175.456 176.300 -0.928 0.000 1.072 197 D CA 0.149 53.772 54.000 -0.629 0.000 0.850 197 D CB 0.064 40.371 40.800 -0.822 0.000 0.922 197 D HN 0.416 nan 8.370 nan 0.000 0.516 198 F N -0.887 118.942 119.950 -0.200 0.000 2.740 198 F HA 0.227 4.754 4.527 -0.000 0.000 0.357 198 F C 0.830 176.587 175.800 -0.072 0.000 1.141 198 F CA -1.282 56.621 58.000 -0.162 0.000 1.044 198 F CB 0.530 39.389 39.000 -0.235 0.000 1.430 198 F HN -0.203 nan 8.300 nan 0.000 0.518 199 H N 2.664 121.802 119.070 0.114 0.000 3.125 199 H HA 0.022 4.578 4.556 0.000 0.000 0.310 199 H C -1.889 173.470 175.328 0.052 0.000 0.980 199 H CA -0.730 55.347 56.048 0.048 0.000 1.422 199 H CB 1.208 30.990 29.762 0.033 0.000 1.432 199 H HN 0.158 nan 8.280 nan 0.000 0.577 200 P HA -0.089 nan 4.420 nan 0.000 0.221 200 P C 1.261 178.681 177.300 0.200 0.000 1.145 200 P CA 1.024 64.170 63.100 0.077 0.000 0.795 200 P CB 0.373 32.055 31.700 -0.031 0.000 0.775 201 S N -0.905 115.035 115.700 0.400 0.000 2.489 201 S HA 0.054 4.524 4.470 0.000 0.000 0.228 201 S C 0.946 175.656 174.600 0.183 0.000 0.995 201 S CA 0.168 58.534 58.200 0.277 0.000 0.934 201 S CB -0.667 62.691 63.200 0.262 0.000 0.771 201 S HN 0.134 nan 8.310 nan 0.000 0.522 202 I N 2.651 123.328 120.570 0.178 0.000 2.598 202 I HA 0.053 4.223 4.170 0.000 0.000 0.284 202 I C -0.347 175.838 176.117 0.114 0.000 1.140 202 I CA -0.125 61.242 61.300 0.112 0.000 1.420 202 I CB 0.380 38.424 38.000 0.074 0.000 1.387 202 I HN 0.100 nan 8.210 nan 0.000 0.553 203 L N 7.273 128.547 121.223 0.085 0.000 2.287 203 L HA 0.616 4.956 4.340 0.000 0.000 0.287 203 L C 0.305 177.178 176.870 0.005 0.000 1.022 203 L CA 0.032 54.904 54.840 0.053 0.000 0.814 203 L CB 1.352 43.429 42.059 0.030 0.000 1.217 203 L HN 0.562 nan 8.230 nan 0.000 0.420 204 G N 6.049 114.861 108.800 0.020 0.000 2.390 204 G HA2 0.530 4.490 3.960 0.000 0.000 0.270 204 G HA3 0.530 4.490 3.960 0.000 0.000 0.270 204 G C -0.939 173.892 174.900 -0.114 0.000 1.211 204 G CA -0.504 44.622 45.100 0.044 0.000 0.842 204 G HN 0.608 nan 8.290 nan 0.000 0.519 205 L N 1.311 122.409 121.223 -0.208 0.000 2.362 205 L HA 0.752 5.092 4.340 0.000 0.000 0.271 205 L C 0.334 177.073 176.870 -0.219 0.000 1.002 205 L CA -0.717 53.975 54.840 -0.247 0.000 0.818 205 L CB 2.479 44.310 42.059 -0.379 0.000 1.298 205 L HN 0.657 nan 8.230 nan 0.000 0.420 206 T N 0.538 115.014 114.554 -0.131 0.000 2.645 206 T HA 0.885 5.235 4.350 0.000 0.000 0.300 206 T C -0.699 173.980 174.700 -0.035 0.000 1.210 206 T CA 0.185 62.222 62.100 -0.104 0.000 1.034 206 T CB 2.091 70.913 68.868 -0.076 0.000 1.537 206 T HN 0.948 nan 8.240 nan 0.000 0.492 207 G N 0.383 109.178 108.800 -0.008 0.000 2.356 207 G HA2 0.470 4.430 3.960 0.000 0.000 0.281 207 G HA3 0.470 4.430 3.960 0.000 0.000 0.281 207 G C -0.259 174.688 174.900 0.078 0.000 1.246 207 G CA 0.266 45.396 45.100 0.050 0.000 0.889 207 G HN 1.191 nan 8.290 nan 0.000 0.486 208 T N -1.395 113.230 114.554 0.118 0.000 2.788 208 T HA 0.452 4.802 4.350 0.000 0.000 0.287 208 T C 1.181 176.014 174.700 0.221 0.000 1.007 208 T CA 0.060 62.267 62.100 0.179 0.000 1.005 208 T CB 0.814 69.769 68.868 0.144 0.000 1.012 208 T HN 0.321 nan 8.240 nan 0.000 0.530 209 F N 0.580 120.528 119.950 -0.004 0.000 2.091 209 F HA -0.142 4.385 4.527 0.000 0.000 0.299 209 F C 2.430 178.225 175.800 -0.008 0.000 1.103 209 F CA 1.378 59.368 58.000 -0.017 0.000 1.228 209 F CB -0.235 38.752 39.000 -0.022 0.000 0.984 209 F HN 0.551 nan 8.300 nan 0.000 0.477 210 D N 0.118 120.643 120.400 0.209 0.000 2.117 210 D HA -0.163 4.477 4.640 0.000 0.000 0.197 210 D C 2.048 178.404 176.300 0.094 0.000 0.987 210 D CA 1.356 55.427 54.000 0.118 0.000 0.829 210 D CB -0.430 40.423 40.800 0.090 0.000 0.961 210 D HN 0.386 nan 8.370 nan 0.000 0.460 211 E N 0.058 120.324 120.200 0.109 0.000 2.072 211 E HA -0.099 4.251 4.350 0.000 0.000 0.191 211 E C 2.274 178.924 176.600 0.083 0.000 0.985 211 E CA 0.598 57.072 56.400 0.124 0.000 0.801 211 E CB 0.110 29.905 29.700 0.158 0.000 0.750 211 E HN 0.085 nan 8.360 nan 0.000 0.452 212 V N 1.740 121.670 119.914 0.027 0.000 2.358 212 V HA -0.253 3.867 4.120 0.000 0.000 0.246 212 V C 2.396 178.464 176.094 -0.044 0.000 1.047 212 V CA 1.782 64.057 62.300 -0.041 0.000 1.035 212 V CB -0.439 31.308 31.823 -0.127 0.000 0.658 212 V HN 0.211 nan 8.190 nan 0.000 0.452 213 K N 0.740 121.117 120.400 -0.040 0.000 2.063 213 K HA -0.294 4.026 4.320 0.000 0.000 0.208 213 K C 2.011 178.599 176.600 -0.021 0.000 1.048 213 K CA 2.278 58.538 56.287 -0.046 0.000 0.928 213 K CB -0.272 32.220 32.500 -0.013 0.000 0.713 213 K HN 0.515 nan 8.250 nan 0.000 0.442 214 N N 0.271 118.986 118.700 0.025 0.000 2.106 214 N HA -0.138 4.603 4.740 0.000 0.000 0.188 214 N C 1.598 177.150 175.510 0.069 0.000 1.029 214 N CA 1.760 54.841 53.050 0.051 0.000 0.848 214 N CB -0.246 38.298 38.487 0.094 0.000 1.007 214 N HN 0.295 nan 8.380 nan 0.000 0.423 215 A N 0.015 122.885 122.820 0.083 0.000 1.908 215 A HA -0.154 4.166 4.320 0.000 0.000 0.218 215 A C 2.639 180.268 177.584 0.075 0.000 1.181 215 A CA 1.598 53.690 52.037 0.093 0.000 0.627 215 A CB -1.248 17.721 19.000 -0.052 0.000 0.818 215 A HN 0.593 nan 8.150 nan 0.000 0.445 216 C N -0.751 118.521 119.300 -0.047 0.000 2.425 216 C HA -0.062 4.398 4.460 0.000 0.000 0.277 216 C C 2.699 177.541 174.990 -0.247 0.000 1.280 216 C CA 1.327 60.171 59.018 -0.290 0.000 1.744 216 C CB -1.007 26.582 27.740 -0.251 0.000 1.989 216 C HN 0.746 nan 8.230 nan 0.000 0.491 217 K N 0.939 121.263 120.400 -0.126 0.000 2.057 217 K HA -0.176 4.144 4.320 0.000 0.000 0.206 217 K C 1.898 178.429 176.600 -0.116 0.000 1.050 217 K CA 1.468 57.688 56.287 -0.112 0.000 0.935 217 K CB -0.084 32.377 32.500 -0.065 0.000 0.715 217 K HN 0.159 nan 8.250 nan 0.000 0.439 218 K N -0.143 120.219 120.400 -0.063 0.000 2.147 218 K HA -0.127 4.194 4.320 0.000 0.000 0.205 218 K C 1.137 177.536 176.600 -0.335 0.000 1.049 218 K CA 1.342 57.555 56.287 -0.123 0.000 0.936 218 K CB -0.148 32.353 32.500 0.001 0.000 0.722 218 K HN 0.284 nan 8.250 nan 0.000 0.446 219 Y N 0.208 120.310 120.300 -0.330 0.000 2.485 219 Y HA 0.230 4.781 4.550 0.000 0.000 0.260 219 Y C -0.324 175.285 175.900 -0.486 0.000 1.173 219 Y CA -0.293 57.500 58.100 -0.511 0.000 1.252 219 Y CB 0.182 38.152 38.460 -0.817 0.000 1.123 219 Y HN -0.078 nan 8.280 nan 0.000 0.524 220 R N -0.439 119.904 120.500 -0.263 0.000 3.416 220 R HA -0.153 4.187 4.340 0.000 0.000 0.263 220 R C -0.558 175.623 176.300 -0.200 0.000 1.053 220 R CA 0.340 56.318 56.100 -0.203 0.000 0.705 220 R CB -2.498 27.704 30.300 -0.163 0.000 1.124 220 R HN 0.073 nan 8.270 nan 0.000 0.444 237 V N 1.316 121.403 119.914 0.289 0.000 2.358 237 V HA -0.196 3.924 4.120 0.000 0.000 0.246 237 V C 2.003 178.184 176.094 0.145 0.000 1.047 237 V CA 2.347 64.799 62.300 0.253 0.000 1.035 237 V CB -0.340 31.601 31.823 0.197 0.000 0.658 237 V HN 0.333 nan 8.190 nan 0.000 0.452 238 D N -0.835 119.643 120.400 0.130 0.000 2.263 238 D HA -0.120 4.520 4.640 0.000 0.000 0.208 238 D C 1.645 177.870 176.300 -0.126 0.000 0.971 238 D CA 1.196 55.206 54.000 0.016 0.000 0.867 238 D CB -0.211 40.606 40.800 0.028 0.000 0.929 238 D HN 0.606 nan 8.370 nan 0.000 0.492 239 H N -1.436 117.657 119.070 0.038 0.000 2.755 239 H HA 0.311 4.868 4.556 0.001 0.000 0.273 239 H C 0.199 175.558 175.328 0.052 0.000 1.055 239 H CA -0.027 56.049 56.048 0.047 0.000 1.191 239 H CB 0.624 30.408 29.762 0.038 0.000 1.536 239 H HN -0.175 nan 8.280 nan 0.000 0.529 240 S N 1.575 117.347 115.700 0.120 0.000 3.513 240 S HA 0.153 4.623 4.470 0.000 0.000 0.209 240 S C 1.160 175.810 174.600 0.083 0.000 1.446 240 S CA -0.196 58.032 58.200 0.048 0.000 1.150 240 S CB -0.602 62.640 63.200 0.069 0.000 1.266 240 S HN 0.505 nan 8.310 nan 0.000 0.502 241 I N -3.685 116.887 120.570 0.003 0.000 4.327 241 I HA 0.501 4.671 4.170 0.000 0.000 0.331 241 I C -0.518 175.405 176.117 -0.322 0.000 1.348 241 I CA -0.238 60.961 61.300 -0.168 0.000 1.152 241 I CB 0.292 38.072 38.000 -0.366 0.000 1.151 241 I HN 0.090 nan 8.210 nan 0.000 0.410 242 F N 0.951 120.902 119.950 0.002 0.000 2.507 242 F HA 0.602 5.129 4.527 0.001 0.000 0.327 242 F C -0.423 175.263 175.800 -0.190 0.000 1.068 242 F CA -0.814 57.111 58.000 -0.126 0.000 0.965 242 F CB 1.621 40.402 39.000 -0.365 0.000 1.192 242 F HN -0.266 nan 8.300 nan 0.000 0.476 243 F N 1.178 121.289 119.950 0.267 0.000 2.436 243 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 243 F C -0.909 174.955 175.800 0.108 0.000 1.113 243 F CA -0.885 57.302 58.000 0.313 0.000 1.022 243 F CB 1.038 40.259 39.000 0.367 0.000 1.128 243 F HN 0.229 nan 8.300 nan 0.000 0.466 244 Y N 4.001 124.638 120.300 0.561 0.000 2.342 244 Y HA 0.457 5.008 4.550 0.001 0.000 0.338 244 Y C -0.425 175.723 175.900 0.413 0.000 0.965 244 Y CA -1.013 57.417 58.100 0.552 0.000 1.159 244 Y CB 1.147 39.966 38.460 0.599 0.000 1.157 244 Y HN 0.357 nan 8.280 nan 0.000 0.486 245 L N 5.572 127.006 121.223 0.352 0.000 2.265 245 L HA 0.510 4.850 4.340 0.000 0.000 0.288 245 L C -0.958 176.018 176.870 0.178 0.000 1.058 245 L CA -0.526 54.418 54.840 0.173 0.000 0.809 245 L CB 0.309 42.326 42.059 -0.070 0.000 1.179 245 L HN 0.495 nan 8.230 nan 0.000 0.429 246 M N 3.795 123.540 119.600 0.241 0.000 2.311 246 M HA 0.357 4.837 4.480 0.000 0.000 0.325 246 M C -0.488 175.816 176.300 0.008 0.000 1.061 246 M CA -0.955 54.456 55.300 0.185 0.000 0.957 246 M CB 1.333 34.095 32.600 0.270 0.000 1.646 246 M HN 0.620 nan 8.290 nan 0.000 0.434 247 D N 3.281 123.582 120.400 -0.165 0.000 2.411 247 D HA 0.313 4.953 4.640 0.000 0.000 0.251 247 D C -2.181 173.712 176.300 -0.678 0.000 1.201 247 D CA -1.673 51.890 54.000 -0.728 0.000 0.996 247 D CB 0.091 40.594 40.800 -0.495 0.000 1.101 247 D HN 0.233 nan 8.370 nan 0.000 0.504 248 P HA -0.096 nan 4.420 nan 0.000 0.226 248 P C 0.222 177.386 177.300 -0.226 0.000 1.146 248 P CA 1.166 63.937 63.100 -0.547 0.000 0.773 248 P CB 0.083 31.405 31.700 -0.630 0.000 0.772 249 E N -1.836 118.273 120.200 -0.153 0.000 2.476 249 E HA 0.233 4.583 4.350 0.000 0.000 0.196 249 E C 1.104 177.690 176.600 -0.022 0.000 1.029 249 E CA 0.211 56.592 56.400 -0.032 0.000 0.896 249 E CB -0.197 29.528 29.700 0.041 0.000 1.012 249 E HN 0.097 nan 8.360 nan 0.000 0.475 250 G N 1.768 110.544 108.800 -0.040 0.000 2.143 250 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 250 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 250 G C 0.113 175.060 174.900 0.079 0.000 0.991 250 G CA 0.031 45.150 45.100 0.032 0.000 0.689 250 G HN 0.112 nan 8.290 nan 0.000 0.522 251 Q N -0.799 119.036 119.800 0.059 0.000 2.230 251 Q HA 0.567 4.907 4.340 0.000 0.000 0.253 251 Q C 0.009 176.105 176.000 0.160 0.000 0.919 251 Q CA -1.103 54.763 55.803 0.106 0.000 0.908 251 Q CB 1.359 30.146 28.738 0.083 0.000 1.245 251 Q HN 0.346 nan 8.270 nan 0.000 0.437 252 F N 2.704 122.690 119.950 0.060 0.000 2.504 252 F HA 0.088 4.615 4.527 0.000 0.000 0.369 252 F C 0.754 176.592 175.800 0.063 0.000 1.082 252 F CA -0.062 57.993 58.000 0.090 0.000 1.216 252 F CB 0.522 39.569 39.000 0.078 0.000 1.108 252 F HN 0.295 nan 8.300 nan 0.000 0.554 253 V N 0.562 120.084 119.914 -0.653 0.000 3.572 253 V HA 0.411 4.531 4.120 0.000 0.000 0.260 253 V C -0.489 175.069 176.094 -0.894 0.000 1.324 253 V CA 0.549 62.494 62.300 -0.592 0.000 1.068 253 V CB 0.031 31.648 31.823 -0.344 0.000 0.837 253 V HN 0.742 nan 8.190 nan 0.000 0.450 254 D N -0.676 118.977 120.400 -1.246 0.000 2.720 254 D HA 0.646 5.286 4.640 0.000 0.000 0.239 254 D C -1.217 174.877 176.300 -0.344 0.000 1.218 254 D CA 0.533 54.087 54.000 -0.744 0.000 0.748 254 D CB 1.804 42.335 40.800 -0.448 0.000 1.387 254 D HN 0.528 nan 8.370 nan 0.000 0.438 255 A N 1.793 124.642 122.820 0.049 0.000 2.331 255 A HA 0.728 5.048 4.320 0.000 0.000 0.320 255 A C -1.450 176.266 177.584 0.220 0.000 1.138 255 A CA -0.528 51.621 52.037 0.188 0.000 0.790 255 A CB 0.761 19.815 19.000 0.091 0.000 1.206 255 A HN 0.385 nan 8.150 nan 0.000 0.470 256 L N 2.875 124.266 121.223 0.280 0.000 2.276 256 L HA 0.576 4.916 4.340 0.000 0.000 0.286 256 L C 1.020 178.261 176.870 0.618 0.000 1.024 256 L CA 0.228 55.245 54.840 0.296 0.000 0.826 256 L CB 1.397 43.464 42.059 0.013 0.000 1.211 256 L HN 0.843 nan 8.230 nan 0.000 0.422 257 G N 1.863 111.060 108.800 0.662 0.000 2.525 257 G HA2 0.283 4.244 3.960 0.000 0.000 0.287 257 G HA3 0.283 4.244 3.960 0.000 0.000 0.287 257 G C 0.673 175.751 174.900 0.297 0.000 1.350 257 G CA -0.576 44.698 45.100 0.290 0.000 1.039 257 G HN 0.627 nan 8.290 nan 0.000 0.513 258 R N -0.301 120.235 120.500 0.061 0.000 2.280 258 R HA -0.016 4.324 4.340 0.000 0.000 0.207 258 R C 1.457 177.823 176.300 0.110 0.000 1.043 258 R CA 0.279 56.431 56.100 0.086 0.000 1.006 258 R CB 0.031 30.318 30.300 -0.023 0.000 0.885 258 R HN 0.371 nan 8.270 nan 0.000 0.467 259 N N 0.013 118.764 118.700 0.086 0.000 2.521 259 N HA -0.064 4.676 4.740 0.000 0.000 0.188 259 N C -0.484 174.996 175.510 -0.050 0.000 1.146 259 N CA 0.658 53.699 53.050 -0.014 0.000 0.893 259 N CB 0.212 38.642 38.487 -0.094 0.000 0.975 259 N HN 0.169 nan 8.380 nan 0.000 0.451 260 Y N 1.291 121.694 120.300 0.172 0.000 2.320 260 Y HA 0.093 4.644 4.550 0.001 0.000 0.334 260 Y C 0.695 176.765 175.900 0.284 0.000 1.055 260 Y CA -1.114 57.113 58.100 0.211 0.000 1.143 260 Y CB 0.840 39.451 38.460 0.251 0.000 1.193 260 Y HN 0.046 nan 8.280 nan 0.000 0.477 261 D N 0.711 121.333 120.400 0.370 0.000 2.564 261 D HA 0.037 4.677 4.640 0.000 0.000 0.273 261 D C 1.017 177.593 176.300 0.460 0.000 1.192 261 D CA -0.541 53.641 54.000 0.304 0.000 1.080 261 D CB 0.311 41.209 40.800 0.163 0.000 1.160 261 D HN 0.528 nan 8.370 nan 0.000 0.607 262 E N 0.023 120.412 120.200 0.314 0.000 2.273 262 E HA -0.241 4.109 4.350 0.000 0.000 0.198 262 E C 0.968 177.788 176.600 0.368 0.000 1.002 262 E CA 1.414 58.037 56.400 0.373 0.000 0.828 262 E CB -0.230 29.561 29.700 0.152 0.000 0.747 262 E HN 0.320 nan 8.360 nan 0.000 0.491 263 K N 0.196 120.734 120.400 0.230 0.000 2.225 263 K HA 0.070 4.390 4.320 0.000 0.000 0.204 263 K C 2.311 178.951 176.600 0.067 0.000 1.047 263 K CA 1.736 58.101 56.287 0.129 0.000 0.970 263 K CB -0.614 31.944 32.500 0.096 0.000 0.939 263 K HN 0.333 nan 8.250 nan 0.000 0.472 264 T N -1.673 112.949 114.554 0.114 0.000 2.915 264 T HA -0.060 4.291 4.350 0.000 0.000 0.269 264 T C 2.061 176.800 174.700 0.065 0.000 1.071 264 T CA 1.240 63.410 62.100 0.117 0.000 1.132 264 T CB -0.681 68.292 68.868 0.175 0.000 0.878 264 T HN 0.184 nan 8.240 nan 0.000 0.479 265 G N 1.074 109.846 108.800 -0.047 0.000 2.402 265 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 265 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 265 G C 1.621 175.925 174.900 -0.993 0.000 1.162 265 G CA 0.797 45.452 45.100 -0.742 0.000 0.777 265 G HN 0.473 nan 8.290 nan 0.000 0.539 266 V N 1.497 120.957 119.914 -0.756 0.000 2.343 266 V HA -0.163 3.957 4.120 0.000 0.000 0.247 266 V C 2.590 178.406 176.094 -0.463 0.000 1.051 266 V CA 2.148 64.107 62.300 -0.567 0.000 1.036 266 V CB -0.403 31.264 31.823 -0.261 0.000 0.654 266 V HN 0.294 nan 8.190 nan 0.000 0.451 267 D N -0.040 120.171 120.400 -0.315 0.000 2.123 267 D HA -0.211 4.429 4.640 0.000 0.000 0.196 267 D C 2.169 178.301 176.300 -0.280 0.000 0.992 267 D CA 1.520 55.364 54.000 -0.259 0.000 0.833 267 D CB -0.176 40.553 40.800 -0.120 0.000 0.954 267 D HN 0.307 nan 8.370 nan 0.000 0.455 268 K N 0.828 121.059 120.400 -0.282 0.000 2.057 268 K HA -0.012 4.308 4.320 0.000 0.000 0.206 268 K C 2.120 178.558 176.600 -0.269 0.000 1.050 268 K CA 0.637 56.768 56.287 -0.261 0.000 0.935 268 K CB -0.394 31.912 32.500 -0.323 0.000 0.715 268 K HN 0.131 nan 8.250 nan 0.000 0.439 269 I N -0.211 120.123 120.570 -0.393 0.000 2.202 269 I HA -0.248 3.922 4.170 0.000 0.000 0.242 269 I C 1.973 177.865 176.117 -0.376 0.000 1.091 269 I CA 0.812 61.890 61.300 -0.371 0.000 1.368 269 I CB -0.230 37.489 38.000 -0.468 0.000 1.058 269 I HN -0.077 nan 8.210 nan 0.000 0.410 270 V N 0.896 120.549 119.914 -0.435 0.000 2.287 270 V HA -0.347 3.773 4.120 0.000 0.000 0.248 270 V C 2.509 178.411 176.094 -0.320 0.000 1.053 270 V CA 2.302 64.336 62.300 -0.444 0.000 1.027 270 V CB -0.735 30.696 31.823 -0.653 0.000 0.646 270 V HN 0.512 nan 8.190 nan 0.000 0.447 271 E N -0.774 119.245 120.200 -0.301 0.000 2.070 271 E HA -0.288 4.062 4.350 0.000 0.000 0.197 271 E C 2.273 178.710 176.600 -0.272 0.000 1.004 271 E CA 1.763 57.999 56.400 -0.272 0.000 0.805 271 E CB -0.148 29.364 29.700 -0.313 0.000 0.744 271 E HN 0.704 nan 8.360 nan 0.000 0.451 272 H N -0.493 118.438 119.070 -0.232 0.000 2.357 272 H HA -0.083 4.473 4.556 0.000 0.000 0.301 272 H C 2.355 177.513 175.328 -0.284 0.000 1.082 272 H CA 1.546 57.470 56.048 -0.206 0.000 1.342 272 H CB -0.105 29.502 29.762 -0.258 0.000 1.389 272 H HN 0.127 nan 8.280 nan 0.000 0.511 273 V N 1.419 121.063 119.914 -0.449 0.000 2.307 273 V HA -0.206 3.914 4.120 0.000 0.000 0.245 273 V C 2.307 178.358 176.094 -0.073 0.000 1.045 273 V CA 1.618 63.580 62.300 -0.564 0.000 1.024 273 V CB -0.275 31.194 31.823 -0.590 0.000 0.651 273 V HN 0.349 nan 8.190 nan 0.000 0.449 274 K N 0.799 121.151 120.400 -0.081 0.000 2.288 274 K HA -0.068 4.252 4.320 0.000 0.000 0.201 274 K C 2.118 178.743 176.600 0.042 0.000 1.048 274 K CA 1.544 57.830 56.287 -0.001 0.000 0.956 274 K CB -0.186 32.293 32.500 -0.034 0.000 0.746 274 K HN 0.638 nan 8.250 nan 0.000 0.461 275 S N -0.444 115.281 115.700 0.042 0.000 2.556 275 S HA -0.022 4.448 4.470 0.000 0.000 0.216 275 S C 0.450 175.124 174.600 0.123 0.000 0.970 275 S CA -0.615 57.615 58.200 0.050 0.000 0.912 275 S CB -0.387 62.812 63.200 -0.002 0.000 0.790 275 S HN 0.254 nan 8.310 nan 0.000 0.504 276 Y N 2.415 122.784 120.300 0.115 0.000 2.610 276 Y HA 0.430 4.980 4.550 0.000 0.000 0.332 276 Y C -0.599 175.370 175.900 0.115 0.000 1.201 276 Y CA -0.095 58.117 58.100 0.188 0.000 1.465 276 Y CB 0.532 39.231 38.460 0.399 0.000 1.283 276 Y HN 0.060 nan 8.280 nan 0.000 0.563 277 V N 8.340 127.739 119.914 -0.859 0.000 2.733 277 V HA 0.327 4.448 4.120 0.000 0.000 0.306 277 V C -2.089 173.454 176.094 -0.918 0.000 1.084 277 V CA -1.726 60.163 62.300 -0.685 0.000 0.905 277 V CB 1.815 33.470 31.823 -0.279 0.000 1.010 277 V HN 0.811 nan 8.190 nan 0.000 0.424 278 P HA 0.273 nan 4.420 nan 0.000 0.271 278 P C 0.099 177.303 177.300 -0.160 0.000 1.233 278 P CA -0.002 62.921 63.100 -0.295 0.000 0.789 278 P CB 0.709 32.365 31.700 -0.074 0.000 0.951 279 A N 0.000 122.783 122.820 -0.061 0.000 2.254 279 A HA 0.000 4.320 4.320 0.000 0.000 0.244 279 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 279 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486