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 2vhp_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.297 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 3 R N 1.690 122.187 120.500 -0.005 0.000 1.616 3 R HA 0.278 4.618 4.340 -0.000 0.000 0.123 3 R C -0.082 176.215 176.300 -0.004 0.000 1.531 3 R CA 0.216 56.313 56.100 -0.004 0.000 1.791 3 R CB -0.107 30.190 30.300 -0.004 0.000 0.943 3 R HN 0.420 nan 8.270 nan 0.000 0.574 4 R N 1.739 122.236 120.500 -0.004 0.000 2.399 4 R HA 0.102 4.442 4.340 -0.000 0.000 0.324 4 R C -0.022 176.276 176.300 -0.004 0.000 1.030 4 R CA -0.224 55.874 56.100 -0.003 0.000 0.984 4 R CB 0.139 30.437 30.300 -0.003 0.000 0.961 4 R HN 0.107 nan 8.270 nan 0.000 0.433 5 V N 5.024 124.935 119.914 -0.004 0.000 3.388 5 V HA -0.073 4.047 4.120 -0.000 0.000 0.301 5 V C 0.886 176.977 176.094 -0.004 0.000 1.160 5 V CA 0.717 63.015 62.300 -0.004 0.000 1.277 5 V CB 0.145 31.965 31.823 -0.004 0.000 1.018 5 V HN 0.613 nan 8.190 nan 0.000 0.504 6 I N 1.129 121.696 120.570 -0.005 0.000 2.533 6 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 6 I C 0.753 176.867 176.117 -0.005 0.000 1.056 6 I CA -0.335 60.962 61.300 -0.005 0.000 1.057 6 I CB 1.844 39.840 38.000 -0.005 0.000 1.240 6 I HN 0.713 nan 8.210 nan 0.000 0.423 7 G N 3.688 112.486 108.800 -0.004 0.000 3.286 7 G HA2 0.219 4.179 3.960 -0.000 0.000 0.173 7 G HA3 0.219 4.179 3.960 -0.000 0.000 0.173 7 G C -0.204 174.693 174.900 -0.005 0.000 1.704 7 G CA 0.110 45.208 45.100 -0.004 0.000 1.041 7 G HN 0.553 nan 8.290 nan 0.000 0.561 8 Q N -0.895 118.903 119.800 -0.003 0.000 2.316 8 Q HA 0.408 4.748 4.340 -0.000 0.000 0.215 8 Q C 1.045 177.044 176.000 -0.003 0.000 1.020 8 Q CA -0.138 55.663 55.803 -0.003 0.000 0.970 8 Q CB 0.759 29.496 28.738 -0.001 0.000 1.187 8 Q HN 0.382 nan 8.270 nan 0.000 0.546 9 R N 0.673 121.172 120.500 -0.002 0.000 2.476 9 R HA 0.200 4.540 4.340 -0.000 0.000 0.276 9 R C -0.599 175.701 176.300 0.001 0.000 0.941 9 R CA -0.486 55.613 56.100 -0.002 0.000 1.088 9 R CB 0.357 30.655 30.300 -0.003 0.000 1.216 9 R HN 0.444 nan 8.270 nan 0.000 0.533 10 K N 1.550 121.951 120.400 0.002 0.000 5.778 10 K HA -0.166 4.154 4.320 -0.000 0.000 0.585 10 K C -0.665 175.939 176.600 0.007 0.000 1.547 10 K CA 0.327 56.616 56.287 0.004 0.000 1.421 10 K CB -1.062 31.441 32.500 0.005 0.000 1.834 10 K HN 0.122 nan 8.250 nan 0.000 0.313 11 I N 3.098 123.673 120.570 0.009 0.000 2.720 11 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 11 I C 1.021 177.149 176.117 0.018 0.000 1.090 11 I CA -0.532 60.776 61.300 0.013 0.000 1.384 11 I CB 0.397 38.406 38.000 0.015 0.000 1.420 11 I HN 0.403 nan 8.210 nan 0.000 0.575 12 L N 8.008 129.245 121.223 0.023 0.000 2.578 12 L HA 0.064 4.404 4.340 -0.000 0.000 0.279 12 L C -1.917 174.976 176.870 0.039 0.000 1.227 12 L CA -0.840 54.018 54.840 0.031 0.000 0.900 12 L CB 0.142 42.223 42.059 0.037 0.000 1.144 12 L HN 0.423 nan 8.230 nan 0.000 0.496 13 P HA -0.018 nan 4.420 nan 0.000 0.264 13 P C -0.400 176.946 177.300 0.078 0.000 1.537 13 P CA -0.216 62.913 63.100 0.048 0.000 1.189 13 P CB -0.011 31.713 31.700 0.040 0.000 1.687 14 D N 3.574 124.028 120.400 0.089 0.000 3.284 14 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 14 D C -1.160 175.261 176.300 0.201 0.000 1.175 14 D CA -0.060 54.033 54.000 0.155 0.000 0.970 14 D CB 0.059 40.967 40.800 0.179 0.000 0.803 14 D HN 0.220 nan 8.370 nan 0.000 0.386 15 P HA -0.211 nan 4.420 nan 0.000 0.222 15 P C 0.814 178.158 177.300 0.073 0.000 1.159 15 P CA 1.624 64.801 63.100 0.129 0.000 0.920 15 P CB 0.266 32.063 31.700 0.162 0.000 0.793 16 K N -2.645 117.815 120.400 0.100 0.000 3.163 16 K HA 0.305 4.625 4.320 -0.000 0.000 0.186 16 K C -0.418 176.276 176.600 0.156 0.000 1.111 16 K CA -0.500 55.732 56.287 -0.091 0.000 0.918 16 K CB -0.521 31.634 32.500 -0.575 0.000 1.059 16 K HN 0.089 nan 8.250 nan 0.000 0.558 17 F N -1.290 118.726 119.950 0.110 0.000 2.201 17 F HA 0.103 4.630 4.527 -0.000 0.000 0.383 17 F C 0.394 176.224 175.800 0.051 0.000 0.855 17 F CA 0.438 58.506 58.000 0.114 0.000 0.989 17 F CB 0.725 39.832 39.000 0.179 0.000 1.171 17 F HN 0.328 nan 8.300 nan 0.000 0.591 18 G N 2.272 111.226 108.800 0.257 0.000 2.929 18 G HA2 0.299 4.259 3.960 -0.000 0.000 0.335 18 G HA3 0.299 4.259 3.960 -0.000 0.000 0.335 18 G C -0.621 174.353 174.900 0.123 0.000 1.054 18 G CA 0.157 45.346 45.100 0.148 0.000 1.067 18 G HN 1.332 nan 8.290 nan 0.000 0.472 19 S N -0.563 115.180 115.700 0.071 0.000 2.862 19 S HA 0.160 4.630 4.470 -0.000 0.000 0.291 19 S C -0.343 174.251 174.600 -0.009 0.000 0.772 19 S CA -0.157 58.053 58.200 0.017 0.000 0.762 19 S CB 0.407 63.598 63.200 -0.015 0.000 0.963 19 S HN 0.715 nan 8.310 nan 0.000 0.537 20 E N 1.738 121.931 120.200 -0.011 0.000 2.330 20 E HA 0.203 4.553 4.350 -0.000 0.000 0.210 20 E C 0.828 177.406 176.600 -0.036 0.000 1.256 20 E CA 0.097 56.491 56.400 -0.011 0.000 1.346 20 E CB -0.516 29.184 29.700 0.000 0.000 1.308 20 E HN 0.644 nan 8.360 nan 0.000 0.441 21 L N -1.766 119.404 121.223 -0.090 0.000 2.445 21 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 21 L C 1.323 178.043 176.870 -0.250 0.000 1.053 21 L CA 0.109 54.858 54.840 -0.152 0.000 0.841 21 L CB -0.061 41.873 42.059 -0.208 0.000 1.074 21 L HN 0.116 nan 8.230 nan 0.000 0.479 22 L N 0.368 121.406 121.223 -0.309 0.000 2.607 22 L HA 0.329 4.669 4.340 -0.000 0.000 0.228 22 L C 1.856 178.694 176.870 -0.053 0.000 1.123 22 L CA 0.553 55.172 54.840 -0.370 0.000 0.890 22 L CB 0.027 41.750 42.059 -0.559 0.000 1.103 22 L HN 0.185 nan 8.230 nan 0.000 0.468 23 A N -1.243 121.577 122.820 0.001 0.000 2.343 23 A HA 0.126 4.446 4.320 -0.000 0.000 0.223 23 A C 2.099 179.721 177.584 0.063 0.000 1.214 23 A CA 0.050 52.127 52.037 0.066 0.000 0.900 23 A CB 0.056 19.094 19.000 0.064 0.000 0.942 23 A HN 0.200 nan 8.150 nan 0.000 0.507 24 K N -1.211 119.227 120.400 0.063 0.000 2.284 24 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 24 K C 1.459 178.126 176.600 0.111 0.000 1.048 24 K CA 0.626 56.951 56.287 0.064 0.000 0.987 24 K CB -0.111 32.418 32.500 0.047 0.000 0.800 24 K HN 0.446 nan 8.250 nan 0.000 0.486 25 F N 1.366 121.335 119.950 0.032 0.000 2.163 25 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 25 F C 1.704 177.544 175.800 0.066 0.000 1.094 25 F CA 1.250 59.304 58.000 0.089 0.000 1.290 25 F CB -0.358 38.780 39.000 0.231 0.000 1.017 25 F HN -0.158 nan 8.300 nan 0.000 0.483 26 V N -0.402 119.514 119.914 0.003 0.000 2.453 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 26 V C 1.618 177.604 176.094 -0.181 0.000 1.068 26 V CA 2.343 64.571 62.300 -0.120 0.000 1.070 26 V CB -1.269 30.609 31.823 0.090 0.000 0.664 26 V HN 0.414 nan 8.190 nan 0.000 0.461 27 N N -0.140 118.492 118.700 -0.112 0.000 2.449 27 N HA 0.289 5.029 4.740 -0.000 0.000 0.191 27 N C 1.262 176.694 175.510 -0.131 0.000 1.161 27 N CA 0.691 53.686 53.050 -0.092 0.000 0.863 27 N CB 0.186 38.649 38.487 -0.039 0.000 0.980 27 N HN 0.572 nan 8.380 nan 0.000 0.458 28 I N -0.249 120.182 120.570 -0.232 0.000 3.968 28 I HA 0.081 4.251 4.170 -0.000 0.000 0.328 28 I C 1.087 177.033 176.117 -0.286 0.000 1.290 28 I CA 0.307 61.470 61.300 -0.228 0.000 1.163 28 I CB 0.447 38.335 38.000 -0.187 0.000 1.024 28 I HN 0.021 nan 8.210 nan 0.000 0.413 29 L N -0.021 120.985 121.223 -0.361 0.000 2.616 29 L HA 0.197 4.537 4.340 -0.000 0.000 0.229 29 L C 1.213 178.001 176.870 -0.135 0.000 1.110 29 L CA -0.022 54.668 54.840 -0.250 0.000 0.884 29 L CB 0.178 42.065 42.059 -0.286 0.000 1.115 29 L HN 0.228 nan 8.230 nan 0.000 0.481 30 M N 2.126 121.653 119.600 -0.123 0.000 2.842 30 M HA 0.050 4.530 4.480 -0.000 0.000 0.314 30 M C -0.922 175.347 176.300 -0.052 0.000 1.646 30 M CA 0.462 55.720 55.300 -0.069 0.000 1.484 30 M CB 0.190 32.755 32.600 -0.058 0.000 1.727 30 M HN -0.118 nan 8.290 nan 0.000 0.468 31 V N 6.412 126.302 119.914 -0.040 0.000 2.398 31 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 31 V C -0.587 175.496 176.094 -0.019 0.000 1.026 31 V CA -0.172 62.111 62.300 -0.029 0.000 0.868 31 V CB 1.408 33.215 31.823 -0.026 0.000 0.982 31 V HN 0.900 nan 8.190 nan 0.000 0.443 32 D N 5.310 125.700 120.400 -0.017 0.000 2.904 32 D HA -0.160 4.480 4.640 -0.000 0.000 0.231 32 D C 1.189 177.484 176.300 -0.009 0.000 1.185 32 D CA 1.683 55.676 54.000 -0.011 0.000 0.783 32 D CB -1.171 39.624 40.800 -0.008 0.000 0.961 32 D HN 1.379 nan 8.370 nan 0.000 0.409 33 G N 0.409 109.202 108.800 -0.011 0.000 2.562 33 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.241 33 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.241 33 G C 0.562 175.458 174.900 -0.007 0.000 1.120 33 G CA 0.654 45.749 45.100 -0.008 0.000 0.673 33 G HN 0.543 nan 8.290 nan 0.000 0.519 34 K N 1.402 121.798 120.400 -0.007 0.000 2.160 34 K HA 0.141 4.461 4.320 -0.000 0.000 0.263 34 K C 1.200 177.797 176.600 -0.004 0.000 1.120 34 K CA 0.713 56.998 56.287 -0.003 0.000 1.115 34 K CB 0.259 32.758 32.500 -0.002 0.000 0.971 34 K HN 0.503 nan 8.250 nan 0.000 0.400 35 K N 1.546 121.947 120.400 0.002 0.000 2.358 35 K HA -0.007 4.312 4.320 -0.000 0.000 0.200 35 K C 1.157 177.771 176.600 0.024 0.000 1.030 35 K CA 0.251 56.543 56.287 0.008 0.000 1.097 35 K CB 0.474 32.979 32.500 0.008 0.000 0.862 35 K HN 0.417 nan 8.250 nan 0.000 0.534 36 S N -0.749 114.963 115.700 0.020 0.000 2.356 36 S HA -0.064 4.406 4.470 -0.000 0.000 0.219 36 S C 1.810 176.431 174.600 0.034 0.000 1.036 36 S CA 1.150 59.366 58.200 0.025 0.000 0.965 36 S CB -0.364 62.846 63.200 0.017 0.000 0.864 36 S HN 0.125 nan 8.310 nan 0.000 0.471 37 T N 2.071 116.641 114.554 0.028 0.000 3.023 37 T HA 0.311 4.661 4.350 -0.000 0.000 0.266 37 T C 1.453 176.178 174.700 0.041 0.000 1.093 37 T CA 0.897 63.017 62.100 0.033 0.000 1.129 37 T CB -0.342 68.540 68.868 0.023 0.000 0.899 37 T HN 0.536 nan 8.240 nan 0.000 0.491 38 A N 0.666 123.504 122.820 0.031 0.000 2.359 38 A HA 0.259 4.579 4.320 -0.000 0.000 0.240 38 A C 1.604 179.221 177.584 0.056 0.000 1.306 38 A CA 0.192 52.241 52.037 0.020 0.000 0.898 38 A CB -0.233 18.755 19.000 -0.020 0.000 0.956 38 A HN 0.531 nan 8.150 nan 0.000 0.497 39 E N -1.510 118.753 120.200 0.105 0.000 2.489 39 E HA 0.037 4.387 4.350 -0.000 0.000 0.208 39 E C 0.667 177.398 176.600 0.218 0.000 0.814 39 E CA 0.459 56.975 56.400 0.194 0.000 1.348 39 E CB 0.264 30.099 29.700 0.225 0.000 1.334 39 E HN 0.360 nan 8.360 nan 0.000 0.672 40 S N 0.853 116.639 115.700 0.143 0.000 2.723 40 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 40 S C 1.322 175.995 174.600 0.121 0.000 0.967 40 S CA 0.564 58.837 58.200 0.123 0.000 0.958 40 S CB -0.142 63.103 63.200 0.076 0.000 0.778 40 S HN 0.352 nan 8.310 nan 0.000 0.537 41 I N -1.320 119.332 120.570 0.137 0.000 4.530 41 I HA 0.048 4.218 4.170 -0.000 0.000 0.318 41 I C 1.630 177.840 176.117 0.156 0.000 1.257 41 I CA 0.213 61.588 61.300 0.125 0.000 1.301 41 I CB 0.025 38.083 38.000 0.098 0.000 1.297 41 I HN 0.077 nan 8.210 nan 0.000 0.451 42 V N 0.451 120.482 119.914 0.194 0.000 2.270 42 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 42 V C 1.727 177.869 176.094 0.080 0.000 1.043 42 V CA 1.753 64.164 62.300 0.185 0.000 1.014 42 V CB -0.884 31.082 31.823 0.239 0.000 0.645 42 V HN 0.319 nan 8.190 nan 0.000 0.447 43 Y N -0.137 120.251 120.300 0.147 0.000 2.506 43 Y HA 0.139 4.689 4.550 -0.000 0.000 0.335 43 Y C 2.132 178.090 175.900 0.096 0.000 1.218 43 Y CA 0.843 59.019 58.100 0.127 0.000 1.260 43 Y CB 0.137 38.669 38.460 0.120 0.000 1.085 43 Y HN 0.176 nan 8.280 nan 0.000 0.495 44 S N -1.832 113.980 115.700 0.187 0.000 2.918 44 S HA 0.248 4.718 4.470 -0.000 0.000 0.264 44 S C 1.888 176.544 174.600 0.094 0.000 1.078 44 S CA 0.456 58.736 58.200 0.133 0.000 0.918 44 S CB -0.143 63.128 63.200 0.118 0.000 0.882 44 S HN 0.288 nan 8.310 nan 0.000 0.466 45 A N 0.455 123.329 122.820 0.090 0.000 2.169 45 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 45 A C 1.325 178.936 177.584 0.045 0.000 1.153 45 A CA 0.492 52.567 52.037 0.064 0.000 0.756 45 A CB -0.166 18.878 19.000 0.073 0.000 0.813 45 A HN 0.480 nan 8.150 nan 0.000 0.471 46 L N -1.131 120.123 121.223 0.052 0.000 3.168 46 L HA 0.261 4.601 4.340 -0.000 0.000 0.277 46 L C 1.491 178.401 176.870 0.067 0.000 1.245 46 L CA 0.214 55.070 54.840 0.026 0.000 1.035 46 L CB 0.284 42.327 42.059 -0.026 0.000 1.399 46 L HN 0.589 nan 8.230 nan 0.000 0.580 47 E N -0.865 119.392 120.200 0.095 0.000 2.206 47 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 47 E C 1.783 178.427 176.600 0.073 0.000 0.935 47 E CA 1.158 57.624 56.400 0.109 0.000 0.875 47 E CB 0.326 30.104 29.700 0.130 0.000 0.841 47 E HN 0.443 nan 8.360 nan 0.000 0.477 48 T N -0.021 114.568 114.554 0.058 0.000 2.867 48 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 48 T C 1.957 176.675 174.700 0.031 0.000 1.057 48 T CA 0.968 63.092 62.100 0.041 0.000 1.136 48 T CB -0.199 68.690 68.868 0.035 0.000 0.874 48 T HN 0.183 nan 8.240 nan 0.000 0.466 49 L N 0.449 121.689 121.223 0.027 0.000 2.249 49 L HA 0.411 4.751 4.340 -0.000 0.000 0.207 49 L C 2.905 179.785 176.870 0.017 0.000 1.090 49 L CA 0.878 55.725 54.840 0.012 0.000 0.802 49 L CB -0.607 41.449 42.059 -0.006 0.000 0.947 49 L HN 0.320 nan 8.230 nan 0.000 0.453 50 A N -0.155 122.685 122.820 0.033 0.000 2.042 50 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 50 A C 2.075 179.684 177.584 0.041 0.000 1.167 50 A CA 2.105 54.168 52.037 0.044 0.000 0.649 50 A CB -0.494 18.553 19.000 0.080 0.000 0.809 50 A HN 0.707 nan 8.150 nan 0.000 0.457 51 Q N -0.820 119.002 119.800 0.037 0.000 2.096 51 Q HA -0.073 4.267 4.340 -0.000 0.000 0.197 51 Q C 2.010 178.022 176.000 0.020 0.000 0.964 51 Q CA 0.934 56.756 55.803 0.031 0.000 0.838 51 Q CB -0.226 28.529 28.738 0.029 0.000 0.906 51 Q HN 0.634 nan 8.270 nan 0.000 0.444 52 R N 0.580 121.088 120.500 0.013 0.000 2.276 52 R HA -0.041 4.299 4.340 -0.000 0.000 0.243 52 R C 0.249 176.551 176.300 0.002 0.000 1.161 52 R CA 0.543 56.646 56.100 0.005 0.000 1.007 52 R CB -0.111 30.189 30.300 -0.001 0.000 0.867 52 R HN -0.028 nan 8.270 nan 0.000 0.472 53 S N -1.233 114.470 115.700 0.005 0.000 2.561 53 S HA 0.314 4.784 4.470 -0.000 0.000 0.303 53 S C 0.659 175.265 174.600 0.011 0.000 1.110 53 S CA -0.659 57.543 58.200 0.004 0.000 1.034 53 S CB 2.019 65.219 63.200 -0.001 0.000 1.010 53 S HN 0.333 nan 8.310 nan 0.000 0.482 54 G N 2.137 110.943 108.800 0.010 0.000 2.653 54 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 54 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 54 G C 0.959 175.869 174.900 0.017 0.000 1.138 54 G CA 0.916 46.024 45.100 0.013 0.000 0.782 54 G HN 0.419 nan 8.290 nan 0.000 0.535 55 K N 0.263 120.674 120.400 0.018 0.000 4.493 55 K HA 0.430 4.750 4.320 -0.000 0.000 0.206 55 K C 1.288 177.907 176.600 0.031 0.000 1.105 55 K CA -0.452 55.848 56.287 0.021 0.000 1.928 55 K CB -0.418 32.092 32.500 0.016 0.000 2.779 55 K HN 0.002 nan 8.250 nan 0.000 0.614 56 S N 1.020 116.738 115.700 0.030 0.000 2.553 56 S HA -0.076 4.394 4.470 -0.000 0.000 0.271 56 S C 1.069 175.702 174.600 0.055 0.000 1.362 56 S CA 0.531 58.756 58.200 0.042 0.000 1.010 56 S CB 0.419 63.634 63.200 0.025 0.000 0.865 56 S HN 0.503 nan 8.310 nan 0.000 0.543 57 E N 0.116 120.370 120.200 0.090 0.000 2.251 57 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 57 E C 1.037 177.686 176.600 0.081 0.000 0.964 57 E CA 0.164 56.640 56.400 0.128 0.000 0.868 57 E CB -0.044 29.801 29.700 0.242 0.000 0.828 57 E HN 0.675 nan 8.360 nan 0.000 0.481 58 L N -0.163 121.050 121.223 -0.017 0.000 2.805 58 L HA 0.404 4.744 4.340 -0.000 0.000 0.237 58 L C 0.996 177.835 176.870 -0.051 0.000 1.252 58 L CA 0.032 54.776 54.840 -0.160 0.000 1.064 58 L CB 0.143 41.905 42.059 -0.495 0.000 1.361 58 L HN -0.059 nan 8.230 nan 0.000 0.474 59 E N 0.711 120.909 120.200 -0.003 0.000 2.382 59 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 59 E C 1.774 178.380 176.600 0.011 0.000 1.125 59 E CA 0.471 56.877 56.400 0.010 0.000 0.929 59 E CB 0.330 30.035 29.700 0.008 0.000 1.053 59 E HN 0.773 nan 8.360 nan 0.000 0.475 60 A N 0.031 122.872 122.820 0.036 0.000 1.898 60 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 60 A C 0.997 178.508 177.584 -0.121 0.000 1.183 60 A CA 0.703 52.714 52.037 -0.044 0.000 0.622 60 A CB -0.090 18.871 19.000 -0.064 0.000 0.824 60 A HN 0.191 nan 8.150 nan 0.000 0.444 61 F N -1.386 118.455 119.950 -0.182 0.000 2.444 61 F HA 0.274 4.801 4.527 -0.000 0.000 0.227 61 F C 1.804 177.540 175.800 -0.106 0.000 1.217 61 F CA 0.298 58.206 58.000 -0.153 0.000 0.983 61 F CB -1.044 37.847 39.000 -0.181 0.000 1.355 61 F HN 0.362 nan 8.300 nan 0.000 0.636 62 E N -0.776 119.516 120.200 0.154 0.000 3.871 62 E HA -0.302 4.048 4.350 -0.000 0.000 0.251 62 E C 1.146 177.765 176.600 0.031 0.000 1.260 62 E CA 1.989 58.419 56.400 0.049 0.000 2.039 62 E CB -1.557 28.156 29.700 0.021 0.000 1.794 62 E HN 0.254 nan 8.360 nan 0.000 0.307 63 V N -0.243 119.679 119.914 0.013 0.000 3.379 63 V HA 0.255 4.375 4.120 -0.000 0.000 0.249 63 V C 1.823 177.907 176.094 -0.017 0.000 1.184 63 V CA 1.065 63.364 62.300 -0.001 0.000 1.106 63 V CB 0.438 32.257 31.823 -0.006 0.000 0.826 63 V HN 0.527 nan 8.190 nan 0.000 0.465 64 A N -0.056 122.745 122.820 -0.032 0.000 2.239 64 A HA 0.068 4.388 4.320 -0.000 0.000 0.209 64 A C 1.929 179.469 177.584 -0.073 0.000 1.171 64 A CA 1.267 53.265 52.037 -0.065 0.000 0.768 64 A CB -0.205 18.735 19.000 -0.099 0.000 0.790 64 A HN 0.454 nan 8.150 nan 0.000 0.478 65 L N -1.827 119.376 121.223 -0.034 0.000 2.537 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.224 65 L C 1.464 178.347 176.870 0.022 0.000 1.065 65 L CA 1.059 55.894 54.840 -0.008 0.000 0.860 65 L CB 0.097 42.188 42.059 0.054 0.000 1.086 65 L HN 0.200 nan 8.230 nan 0.000 0.482 66 E N 0.028 120.238 120.200 0.016 0.000 2.515 66 E HA -0.055 4.295 4.350 -0.000 0.000 0.201 66 E C 1.337 177.939 176.600 0.004 0.000 1.071 66 E CA 0.434 56.845 56.400 0.020 0.000 0.880 66 E CB -0.118 29.590 29.700 0.012 0.000 0.828 66 E HN 0.508 nan 8.360 nan 0.000 0.540 67 N N -0.406 118.285 118.700 -0.015 0.000 2.409 67 N HA -0.050 4.690 4.740 -0.000 0.000 0.174 67 N C 1.102 176.584 175.510 -0.048 0.000 1.037 67 N CA 0.901 53.924 53.050 -0.045 0.000 0.898 67 N CB 0.784 39.234 38.487 -0.062 0.000 1.010 67 N HN 0.158 nan 8.380 nan 0.000 0.445 68 V N -1.114 118.800 119.914 0.001 0.000 3.039 68 V HA 0.390 4.510 4.120 -0.000 0.000 0.369 68 V C 0.149 176.366 176.094 0.205 0.000 1.344 68 V CA -0.396 61.938 62.300 0.056 0.000 1.270 68 V CB -0.652 31.236 31.823 0.108 0.000 1.284 68 V HN -0.040 nan 8.190 nan 0.000 0.518 69 R N 3.166 123.754 120.500 0.146 0.000 2.346 69 R HA 0.389 4.729 4.340 -0.000 0.000 0.309 69 R C -2.573 173.859 176.300 0.221 0.000 1.119 69 R CA -1.757 54.455 56.100 0.186 0.000 1.112 69 R CB 1.205 31.575 30.300 0.116 0.000 1.132 69 R HN 0.372 nan 8.270 nan 0.000 0.538 70 P HA -0.055 nan 4.420 nan 0.000 0.264 70 P C 0.905 178.317 177.300 0.186 0.000 1.537 70 P CA 0.191 63.499 63.100 0.346 0.000 1.189 70 P CB 1.031 33.002 31.700 0.452 0.000 1.687 71 T N 2.458 117.118 114.554 0.176 0.000 2.649 71 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 71 T C 0.751 175.428 174.700 -0.040 0.000 1.036 71 T CA 1.471 63.609 62.100 0.063 0.000 1.157 71 T CB -0.176 68.745 68.868 0.089 0.000 0.861 71 T HN 0.134 nan 8.240 nan 0.000 0.445 72 V N 2.211 122.026 119.914 -0.166 0.000 2.581 72 V HA 0.559 4.679 4.120 -0.000 0.000 0.303 72 V C 0.088 176.099 176.094 -0.139 0.000 1.041 72 V CA -0.810 61.386 62.300 -0.174 0.000 0.907 72 V CB 1.792 33.506 31.823 -0.183 0.000 0.994 72 V HN 0.719 nan 8.190 nan 0.000 0.442 73 E N 3.593 123.756 120.200 -0.062 0.000 2.573 73 E HA 0.851 5.201 4.350 -0.000 0.000 0.218 73 E C -1.407 175.191 176.600 -0.004 0.000 0.777 73 E CA -0.788 55.610 56.400 -0.003 0.000 0.970 73 E CB 2.232 31.950 29.700 0.029 0.000 1.666 73 E HN 0.455 nan 8.360 nan 0.000 0.384 74 V N -1.655 118.271 119.914 0.020 0.000 2.777 74 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 74 V C -0.915 175.196 176.094 0.028 0.000 1.112 74 V CA -1.065 61.252 62.300 0.027 0.000 0.917 74 V CB 1.489 33.336 31.823 0.040 0.000 1.018 74 V HN 0.572 nan 8.190 nan 0.000 0.426 75 K N 1.736 122.154 120.400 0.030 0.000 2.375 75 K HA 0.637 4.957 4.320 -0.000 0.000 0.249 75 K C -0.517 176.106 176.600 0.039 0.000 0.942 75 K CA -0.492 55.812 56.287 0.027 0.000 0.806 75 K CB 2.468 34.978 32.500 0.016 0.000 1.227 75 K HN 0.853 nan 8.250 nan 0.000 0.430 76 S N 2.844 118.564 115.700 0.035 0.000 2.405 76 S HA 0.290 4.760 4.470 -0.000 0.000 0.291 76 S C 0.077 174.697 174.600 0.033 0.000 1.137 76 S CA -0.415 57.811 58.200 0.043 0.000 1.061 76 S CB 0.243 63.465 63.200 0.037 0.000 1.001 76 S HN 0.234 nan 8.310 nan 0.000 0.507 77 R N 2.814 123.341 120.500 0.044 0.000 2.210 77 R HA 0.186 4.526 4.340 -0.000 0.000 0.338 77 R C 0.163 176.456 176.300 -0.011 0.000 1.062 77 R CA -0.548 55.553 56.100 0.003 0.000 0.902 77 R CB 0.444 30.735 30.300 -0.016 0.000 1.050 77 R HN 0.341 nan 8.270 nan 0.000 0.461 78 R N 4.137 124.615 120.500 -0.036 0.000 2.429 78 R HA 0.129 4.469 4.340 -0.000 0.000 0.302 78 R C -1.244 174.978 176.300 -0.130 0.000 1.268 78 R CA -0.104 55.970 56.100 -0.044 0.000 1.090 78 R CB 0.038 30.323 30.300 -0.026 0.000 1.102 78 R HN 0.295 nan 8.270 nan 0.000 0.522 79 V N 2.715 122.485 119.914 -0.239 0.000 2.357 79 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 79 V C 0.760 176.665 176.094 -0.315 0.000 1.015 79 V CA -0.243 61.807 62.300 -0.418 0.000 0.827 79 V CB 1.441 32.769 31.823 -0.824 0.000 1.018 79 V HN 0.865 nan 8.190 nan 0.000 0.432 80 G N 3.259 111.974 108.800 -0.141 0.000 2.255 80 G HA2 0.176 4.136 3.960 -0.000 0.000 0.239 80 G HA3 0.176 4.136 3.960 -0.000 0.000 0.239 80 G C 1.046 175.954 174.900 0.013 0.000 1.083 80 G CA 0.277 45.350 45.100 -0.045 0.000 0.826 80 G HN 2.118 nan 8.290 nan 0.000 0.493 81 G N -1.863 106.938 108.800 0.001 0.000 2.220 81 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.269 81 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.269 81 G C 0.867 175.795 174.900 0.047 0.000 0.977 81 G CA 1.291 46.403 45.100 0.020 0.000 0.634 81 G HN 1.816 nan 8.290 nan 0.000 0.539 82 S N -1.097 114.653 115.700 0.083 0.000 2.718 82 S HA 0.670 5.140 4.470 -0.000 0.000 0.292 82 S C 1.200 175.891 174.600 0.153 0.000 1.125 82 S CA 0.300 58.581 58.200 0.135 0.000 1.013 82 S CB 1.447 64.777 63.200 0.216 0.000 1.192 82 S HN 0.643 nan 8.310 nan 0.000 0.535 83 T N -1.093 113.571 114.554 0.183 0.000 3.129 83 T HA 0.233 4.583 4.350 -0.000 0.000 0.267 83 T C -0.501 174.319 174.700 0.200 0.000 1.018 83 T CA -0.286 61.902 62.100 0.146 0.000 0.903 83 T CB -0.555 68.366 68.868 0.089 0.000 1.067 83 T HN 0.440 nan 8.240 nan 0.000 0.549 84 Y N 3.493 123.781 120.300 -0.019 0.000 2.455 84 Y HA -0.174 4.376 4.550 -0.000 0.000 0.393 84 Y C 0.714 176.597 175.900 -0.027 0.000 1.169 84 Y CA -0.173 57.885 58.100 -0.069 0.000 1.394 84 Y CB -1.197 37.140 38.460 -0.205 0.000 1.264 84 Y HN 0.289 nan 8.280 nan 0.000 0.375 85 Q N 2.373 122.247 119.800 0.122 0.000 2.281 85 Q HA 0.192 4.532 4.340 -0.000 0.000 0.267 85 Q C -0.329 175.745 176.000 0.123 0.000 1.053 85 Q CA -0.135 55.733 55.803 0.109 0.000 0.905 85 Q CB 1.077 29.872 28.738 0.094 0.000 1.195 85 Q HN 0.353 nan 8.270 nan 0.000 0.398 86 V N 6.911 126.882 119.914 0.095 0.000 2.364 86 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 86 V C -2.108 174.034 176.094 0.080 0.000 1.036 86 V CA -1.868 60.489 62.300 0.094 0.000 0.880 86 V CB 1.269 33.140 31.823 0.080 0.000 0.991 86 V HN 0.557 nan 8.190 nan 0.000 0.460 87 P HA 0.161 nan 4.420 nan 0.000 0.269 87 P C -0.654 176.688 177.300 0.070 0.000 1.252 87 P CA 0.374 63.519 63.100 0.075 0.000 0.780 87 P CB 0.795 32.555 31.700 0.100 0.000 0.829 88 V N 3.898 123.799 119.914 -0.021 0.000 2.604 88 V HA 0.254 4.374 4.120 -0.000 0.000 0.305 88 V C -0.058 175.919 176.094 -0.196 0.000 1.043 88 V CA -0.976 61.265 62.300 -0.099 0.000 0.888 88 V CB 2.043 33.844 31.823 -0.036 0.000 0.995 88 V HN 0.301 nan 8.190 nan 0.000 0.429 89 E N 3.555 123.552 120.200 -0.338 0.000 2.328 89 E HA 0.185 4.535 4.350 -0.000 0.000 0.265 89 E C -0.543 175.978 176.600 -0.132 0.000 1.057 89 E CA 0.205 56.436 56.400 -0.282 0.000 0.916 89 E CB 0.905 30.411 29.700 -0.323 0.000 0.993 89 E HN 0.491 nan 8.360 nan 0.000 0.446 90 V N 6.429 126.293 119.914 -0.085 0.000 2.415 90 V HA 0.090 4.210 4.120 -0.000 0.000 0.267 90 V C 0.903 176.982 176.094 -0.026 0.000 1.042 90 V CA -0.049 62.228 62.300 -0.039 0.000 1.000 90 V CB 0.479 32.299 31.823 -0.004 0.000 1.015 90 V HN 0.654 nan 8.190 nan 0.000 0.478 91 R N 5.834 126.319 120.500 -0.025 0.000 2.698 91 R HA 0.041 4.381 4.340 -0.000 0.000 0.266 91 R C -1.314 174.986 176.300 0.000 0.000 1.026 91 R CA -1.028 55.064 56.100 -0.013 0.000 1.102 91 R CB 0.426 30.718 30.300 -0.013 0.000 0.978 91 R HN 0.451 nan 8.270 nan 0.000 0.436 92 P HA -0.213 nan 4.420 nan 0.000 0.216 92 P C 1.066 178.376 177.300 0.018 0.000 1.157 92 P CA 1.153 64.264 63.100 0.018 0.000 0.880 92 P CB 0.101 31.811 31.700 0.016 0.000 0.791 93 V N -0.444 119.475 119.914 0.009 0.000 2.688 93 V HA -0.218 3.902 4.120 -0.000 0.000 0.256 93 V C 2.522 178.618 176.094 0.004 0.000 1.084 93 V CA 1.879 64.183 62.300 0.007 0.000 1.103 93 V CB -1.150 30.673 31.823 0.001 0.000 0.688 93 V HN 0.138 nan 8.190 nan 0.000 0.480 94 R N -0.238 120.260 120.500 -0.004 0.000 2.189 94 R HA 0.070 4.410 4.340 -0.000 0.000 0.203 94 R C 2.458 178.752 176.300 -0.010 0.000 1.012 94 R CA 0.205 56.292 56.100 -0.022 0.000 1.015 94 R CB -0.028 30.250 30.300 -0.036 0.000 0.938 94 R HN 0.368 nan 8.270 nan 0.000 0.472 95 R N 0.388 120.905 120.500 0.027 0.000 2.117 95 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 95 R C 1.458 177.810 176.300 0.087 0.000 1.143 95 R CA 1.894 58.039 56.100 0.075 0.000 0.968 95 R CB -0.252 30.095 30.300 0.077 0.000 0.863 95 R HN 0.455 nan 8.270 nan 0.000 0.444 96 N N -0.278 118.459 118.700 0.062 0.000 2.415 96 N HA 0.007 4.747 4.740 -0.000 0.000 0.176 96 N C 1.406 176.959 175.510 0.072 0.000 1.042 96 N CA 0.499 53.599 53.050 0.083 0.000 0.902 96 N CB 0.261 38.792 38.487 0.073 0.000 0.986 96 N HN 0.173 nan 8.380 nan 0.000 0.447 97 A N 2.276 125.104 122.820 0.013 0.000 1.858 97 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 97 A C 1.944 179.474 177.584 -0.091 0.000 1.320 97 A CA 0.848 52.871 52.037 -0.023 0.000 0.601 97 A CB -0.882 18.084 19.000 -0.056 0.000 0.976 97 A HN 0.154 nan 8.150 nan 0.000 0.470 98 L N -0.393 120.679 121.223 -0.252 0.000 2.549 98 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 98 L C 2.317 178.899 176.870 -0.481 0.000 1.162 98 L CA 1.350 55.851 54.840 -0.564 0.000 0.834 98 L CB -1.775 39.697 42.059 -0.978 0.000 0.947 98 L HN 0.311 nan 8.230 nan 0.000 0.452 99 A N 1.198 123.990 122.820 -0.047 0.000 1.851 99 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 99 A C 2.319 180.036 177.584 0.222 0.000 1.195 99 A CA 2.530 54.734 52.037 0.277 0.000 0.622 99 A CB -0.549 18.572 19.000 0.201 0.000 0.831 99 A HN 0.530 nan 8.150 nan 0.000 0.444 100 M N -1.321 118.367 119.600 0.146 0.000 2.077 100 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 100 M C 2.372 178.777 176.300 0.175 0.000 1.070 100 M CA 1.987 57.413 55.300 0.210 0.000 1.125 100 M CB -0.597 32.224 32.600 0.368 0.000 1.339 100 M HN 0.417 nan 8.290 nan 0.000 0.409 101 R N 0.220 120.750 120.500 0.051 0.000 2.154 101 R HA -0.200 4.140 4.340 -0.000 0.000 0.248 101 R C 2.045 178.372 176.300 0.045 0.000 1.155 101 R CA 1.757 57.845 56.100 -0.019 0.000 0.979 101 R CB -0.156 30.052 30.300 -0.154 0.000 0.869 101 R HN 0.475 nan 8.270 nan 0.000 0.452 102 W N 1.179 122.500 121.300 0.034 0.000 2.352 102 W HA -0.175 4.485 4.660 -0.000 0.000 0.322 102 W C 2.244 178.771 176.519 0.013 0.000 1.208 102 W CA 1.348 58.703 57.345 0.018 0.000 1.286 102 W CB -1.064 28.402 29.460 0.010 0.000 1.167 102 W HN 0.171 nan 8.180 nan 0.000 0.469 103 I N -1.507 119.223 120.570 0.268 0.000 2.264 103 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 103 I C 1.805 177.998 176.117 0.126 0.000 1.111 103 I CA 1.652 63.029 61.300 0.129 0.000 1.382 103 I CB -1.312 36.710 38.000 0.038 0.000 1.060 103 I HN -0.238 nan 8.210 nan 0.000 0.418 104 V N 0.840 120.849 119.914 0.158 0.000 2.446 104 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 104 V C 2.578 178.719 176.094 0.078 0.000 1.039 104 V CA 1.941 64.321 62.300 0.133 0.000 1.045 104 V CB -0.696 31.202 31.823 0.124 0.000 0.681 104 V HN 0.414 nan 8.190 nan 0.000 0.459 105 E N 0.409 120.657 120.200 0.080 0.000 2.107 105 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 105 E C 2.147 178.792 176.600 0.075 0.000 0.982 105 E CA 1.042 57.478 56.400 0.061 0.000 0.809 105 E CB -0.220 29.513 29.700 0.055 0.000 0.756 105 E HN 0.551 nan 8.360 nan 0.000 0.459 106 A N 0.446 123.330 122.820 0.105 0.000 2.168 106 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 106 A C 2.141 179.759 177.584 0.057 0.000 1.152 106 A CA 1.114 53.201 52.037 0.083 0.000 0.716 106 A CB -0.361 18.693 19.000 0.091 0.000 0.794 106 A HN 0.340 nan 8.150 nan 0.000 0.465 107 A N 0.150 123.006 122.820 0.061 0.000 1.930 107 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 107 A C 2.217 179.823 177.584 0.037 0.000 1.175 107 A CA 1.442 53.510 52.037 0.051 0.000 0.627 107 A CB -0.474 18.568 19.000 0.069 0.000 0.815 107 A HN 0.521 nan 8.150 nan 0.000 0.443 108 R N -0.077 120.443 120.500 0.033 0.000 2.096 108 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 108 R C 0.559 176.872 176.300 0.022 0.000 1.127 108 R CA 1.133 57.248 56.100 0.024 0.000 0.968 108 R CB -0.169 30.143 30.300 0.020 0.000 0.861 108 R HN 0.103 nan 8.270 nan 0.000 0.440 109 K N 1.650 122.065 120.400 0.025 0.000 2.360 109 K HA -0.056 4.264 4.320 -0.000 0.000 0.225 109 K C 0.260 176.869 176.600 0.015 0.000 1.246 109 K CA 0.487 56.786 56.287 0.021 0.000 1.198 109 K CB -0.026 32.490 32.500 0.027 0.000 1.348 109 K HN 0.349 nan 8.250 nan 0.000 0.232 110 R N -1.383 119.124 120.500 0.013 0.000 3.718 110 R HA 0.121 4.461 4.340 -0.000 0.000 0.136 110 R C 0.693 176.997 176.300 0.007 0.000 0.698 110 R CA 0.317 56.422 56.100 0.008 0.000 1.110 110 R CB 0.401 30.707 30.300 0.009 0.000 1.594 110 R HN 0.317 nan 8.270 nan 0.000 0.490 111 G N 2.238 111.043 108.800 0.009 0.000 2.181 111 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.152 111 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.152 111 G C -0.428 174.476 174.900 0.008 0.000 1.026 111 G CA 0.146 45.251 45.100 0.008 0.000 0.699 111 G HN 0.203 nan 8.290 nan 0.000 0.497 112 D N -0.275 120.131 120.400 0.009 0.000 2.261 112 D HA 0.435 5.075 4.640 -0.000 0.000 0.289 112 D C 1.556 177.862 176.300 0.011 0.000 1.162 112 D CA 0.108 54.113 54.000 0.009 0.000 1.089 112 D CB 0.352 41.158 40.800 0.011 0.000 1.162 112 D HN 0.143 nan 8.370 nan 0.000 0.521 113 K N -0.221 120.186 120.400 0.012 0.000 2.469 113 K HA 0.234 4.554 4.320 -0.000 0.000 0.228 113 K C 0.962 177.572 176.600 0.016 0.000 1.266 113 K CA -0.096 56.198 56.287 0.013 0.000 0.775 113 K CB -0.812 31.695 32.500 0.012 0.000 1.582 113 K HN 0.050 nan 8.250 nan 0.000 0.415 114 S N 1.246 116.956 115.700 0.018 0.000 2.634 114 S HA 0.209 4.679 4.470 -0.000 0.000 0.261 114 S C 1.360 175.975 174.600 0.026 0.000 1.271 114 S CA -0.207 58.006 58.200 0.023 0.000 0.985 114 S CB 0.556 63.772 63.200 0.025 0.000 0.968 114 S HN 0.159 nan 8.310 nan 0.000 0.568 115 M N 1.068 120.686 119.600 0.031 0.000 2.134 115 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 115 M C 2.207 178.535 176.300 0.046 0.000 1.076 115 M CA 1.261 56.584 55.300 0.037 0.000 1.143 115 M CB -1.216 31.408 32.600 0.040 0.000 1.346 115 M HN 0.814 nan 8.290 nan 0.000 0.421 116 A N 0.172 123.021 122.820 0.049 0.000 2.070 116 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 116 A C 2.124 179.732 177.584 0.039 0.000 1.159 116 A CA 1.145 53.214 52.037 0.053 0.000 0.656 116 A CB -0.809 18.225 19.000 0.056 0.000 0.800 116 A HN 0.548 nan 8.150 nan 0.000 0.453 117 L N -1.237 120.005 121.223 0.032 0.000 2.034 117 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 117 L C 2.705 179.587 176.870 0.021 0.000 1.074 117 L CA 1.027 55.881 54.840 0.023 0.000 0.748 117 L CB -0.372 41.699 42.059 0.020 0.000 0.905 117 L HN 0.310 nan 8.230 nan 0.000 0.439 118 R N -0.434 120.080 120.500 0.024 0.000 2.119 118 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 118 R C 2.132 178.447 176.300 0.024 0.000 1.146 118 R CA 1.722 57.835 56.100 0.022 0.000 0.962 118 R CB -0.383 29.932 30.300 0.025 0.000 0.863 118 R HN 0.305 nan 8.270 nan 0.000 0.442 119 L N -0.564 120.679 121.223 0.034 0.000 2.162 119 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 119 L C 2.171 179.045 176.870 0.007 0.000 1.086 119 L CA 1.154 56.017 54.840 0.037 0.000 0.778 119 L CB -0.194 41.912 42.059 0.078 0.000 0.928 119 L HN 0.099 nan 8.230 nan 0.000 0.446 120 A N -1.128 121.697 122.820 0.008 0.000 2.119 120 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 120 A C 1.957 179.533 177.584 -0.014 0.000 1.153 120 A CA 1.213 53.246 52.037 -0.007 0.000 0.692 120 A CB -0.575 18.429 19.000 0.007 0.000 0.799 120 A HN 0.534 nan 8.150 nan 0.000 0.458 121 N N -0.999 117.696 118.700 -0.008 0.000 2.368 121 N HA -0.089 4.651 4.740 -0.000 0.000 0.176 121 N C 1.709 177.207 175.510 -0.020 0.000 1.021 121 N CA 1.025 54.068 53.050 -0.011 0.000 0.888 121 N CB 0.119 38.604 38.487 -0.004 0.000 0.995 121 N HN 0.571 nan 8.380 nan 0.000 0.437 122 E N 1.804 121.993 120.200 -0.019 0.000 2.033 122 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 122 E C 2.075 178.643 176.600 -0.055 0.000 0.979 122 E CA 0.632 57.016 56.400 -0.027 0.000 0.802 122 E CB -0.266 29.428 29.700 -0.010 0.000 0.763 122 E HN 0.144 nan 8.360 nan 0.000 0.449 123 L N 0.295 121.472 121.223 -0.076 0.000 1.997 123 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 123 L C 2.524 179.339 176.870 -0.092 0.000 1.074 123 L CA 1.621 56.388 54.840 -0.123 0.000 0.763 123 L CB -0.732 41.239 42.059 -0.147 0.000 0.890 123 L HN 0.172 nan 8.230 nan 0.000 0.434 124 S N -0.529 115.133 115.700 -0.063 0.000 2.425 124 S HA -0.237 4.233 4.470 -0.000 0.000 0.256 124 S C 0.468 175.038 174.600 -0.050 0.000 1.101 124 S CA 1.629 59.801 58.200 -0.047 0.000 1.188 124 S CB -0.692 62.489 63.200 -0.032 0.000 1.085 124 S HN 0.450 nan 8.310 nan 0.000 0.439 125 D N 0.626 120.995 120.400 -0.051 0.000 2.376 125 D HA 0.355 4.995 4.640 -0.000 0.000 0.278 125 D C 0.462 176.723 176.300 -0.065 0.000 1.384 125 D CA 0.621 54.589 54.000 -0.053 0.000 1.033 125 D CB 0.583 41.351 40.800 -0.053 0.000 1.102 125 D HN 0.351 nan 8.370 nan 0.000 0.530 126 A N 1.617 124.402 122.820 -0.058 0.000 1.895 126 A HA 0.412 4.732 4.320 -0.000 0.000 0.198 126 A C 1.528 179.082 177.584 -0.050 0.000 1.709 126 A CA 0.485 52.485 52.037 -0.061 0.000 1.194 126 A CB 0.151 19.114 19.000 -0.061 0.000 1.260 126 A HN 0.434 nan 8.150 nan 0.000 0.441 127 A N 0.094 122.889 122.820 -0.042 0.000 2.252 127 A HA 0.314 4.634 4.320 -0.000 0.000 0.213 127 A C 1.576 179.137 177.584 -0.038 0.000 1.188 127 A CA 1.343 53.359 52.037 -0.036 0.000 0.863 127 A CB -0.001 18.982 19.000 -0.028 0.000 0.893 127 A HN 0.485 nan 8.150 nan 0.000 0.495 128 E N -0.856 119.318 120.200 -0.042 0.000 2.502 128 E HA 0.047 4.397 4.350 -0.000 0.000 0.206 128 E C -0.818 175.750 176.600 -0.054 0.000 0.821 128 E CA 0.344 56.718 56.400 -0.044 0.000 1.354 128 E CB -0.579 29.099 29.700 -0.038 0.000 1.336 128 E HN 0.194 nan 8.360 nan 0.000 0.675 129 N N 2.219 120.886 118.700 -0.056 0.000 2.724 129 N HA -0.187 4.553 4.740 -0.000 0.000 0.288 129 N C -0.439 175.031 175.510 -0.067 0.000 1.645 129 N CA 1.376 54.386 53.050 -0.066 0.000 1.260 129 N CB -0.636 37.804 38.487 -0.078 0.000 0.937 129 N HN 0.573 nan 8.380 nan 0.000 0.486 130 K N -0.887 119.476 120.400 -0.061 0.000 2.603 130 K HA 0.274 4.594 4.320 -0.000 0.000 0.202 130 K C 0.790 177.358 176.600 -0.054 0.000 1.279 130 K CA -0.211 56.041 56.287 -0.059 0.000 1.056 130 K CB 0.349 32.821 32.500 -0.047 0.000 1.062 130 K HN 0.419 nan 8.250 nan 0.000 0.606 131 G N 1.004 109.772 108.800 -0.054 0.000 2.636 131 G HA2 0.087 4.047 3.960 -0.000 0.000 0.246 131 G HA3 0.087 4.047 3.960 -0.000 0.000 0.246 131 G C 0.713 175.585 174.900 -0.047 0.000 1.216 131 G CA -0.172 44.902 45.100 -0.043 0.000 0.854 131 G HN 0.101 nan 8.290 nan 0.000 0.572 132 T N 0.946 115.483 114.554 -0.029 0.000 2.918 132 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 132 T C 2.564 177.244 174.700 -0.033 0.000 1.104 132 T CA 1.444 63.529 62.100 -0.024 0.000 1.114 132 T CB -0.222 68.645 68.868 -0.001 0.000 0.855 132 T HN 0.672 nan 8.240 nan 0.000 0.518 133 A N 1.596 124.396 122.820 -0.033 0.000 1.834 133 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 133 A C 2.497 179.982 177.584 -0.164 0.000 1.203 133 A CA 1.744 53.756 52.037 -0.041 0.000 0.621 133 A CB -1.007 17.980 19.000 -0.020 0.000 0.841 133 A HN 0.396 nan 8.150 nan 0.000 0.446 134 V N 0.949 120.765 119.914 -0.164 0.000 3.141 134 V HA -0.132 3.988 4.120 -0.000 0.000 0.265 134 V C 2.286 178.228 176.094 -0.254 0.000 1.126 134 V CA 1.760 63.920 62.300 -0.233 0.000 1.141 134 V CB -0.914 30.810 31.823 -0.165 0.000 0.743 134 V HN 0.673 nan 8.190 nan 0.000 0.492 135 K N 0.826 121.110 120.400 -0.192 0.000 2.280 135 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 135 K C 2.008 178.473 176.600 -0.226 0.000 1.047 135 K CA 1.077 57.266 56.287 -0.164 0.000 0.942 135 K CB -0.011 32.429 32.500 -0.100 0.000 0.739 135 K HN 0.339 nan 8.250 nan 0.000 0.457 136 K N 0.534 120.722 120.400 -0.354 0.000 2.155 136 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 136 K C 2.229 178.282 176.600 -0.912 0.000 1.052 136 K CA 0.472 56.424 56.287 -0.559 0.000 0.948 136 K CB -0.079 31.948 32.500 -0.789 0.000 0.728 136 K HN 0.080 nan 8.250 nan 0.000 0.448 137 R N 1.948 121.888 120.500 -0.933 0.000 2.064 137 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 137 R C 1.220 177.330 176.300 -0.318 0.000 1.144 137 R CA 1.516 57.158 56.100 -0.764 0.000 0.932 137 R CB -0.406 29.588 30.300 -0.511 0.000 0.833 137 R HN 0.225 nan 8.270 nan 0.000 0.429 138 E N 0.577 120.622 120.200 -0.258 0.000 2.482 138 E HA -0.107 4.243 4.350 -0.000 0.000 0.200 138 E C 0.559 177.111 176.600 -0.081 0.000 1.147 138 E CA 0.415 56.723 56.400 -0.153 0.000 0.912 138 E CB -0.007 29.600 29.700 -0.155 0.000 0.938 138 E HN 0.391 nan 8.360 nan 0.000 0.519 139 D N -0.406 119.937 120.400 -0.096 0.000 2.296 139 D HA -0.110 4.530 4.640 -0.000 0.000 0.248 139 D C 1.778 178.101 176.300 0.039 0.000 1.162 139 D CA 0.681 54.663 54.000 -0.029 0.000 0.956 139 D CB -0.096 40.685 40.800 -0.032 0.000 1.011 139 D HN -0.072 nan 8.370 nan 0.000 0.404 140 V N 0.315 120.271 119.914 0.069 0.000 2.357 140 V HA -0.338 3.781 4.120 -0.000 0.000 0.257 140 V C 2.322 178.444 176.094 0.048 0.000 1.082 140 V CA 2.420 64.772 62.300 0.086 0.000 1.078 140 V CB -1.124 30.784 31.823 0.141 0.000 0.663 140 V HN 0.357 nan 8.190 nan 0.000 0.455 141 H N -0.108 118.963 119.070 0.001 0.000 2.289 141 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 141 H C 2.489 177.816 175.328 -0.002 0.000 1.091 141 H CA 2.302 58.349 56.048 -0.002 0.000 1.274 141 H CB -0.286 29.462 29.762 -0.024 0.000 1.364 141 H HN 0.259 nan 8.280 nan 0.000 0.490 142 R N -0.069 120.500 120.500 0.116 0.000 2.204 142 R HA -0.260 4.080 4.340 -0.000 0.000 0.253 142 R C 1.896 178.218 176.300 0.036 0.000 1.172 142 R CA 1.816 57.949 56.100 0.055 0.000 0.994 142 R CB -0.188 30.129 30.300 0.029 0.000 0.874 142 R HN 0.278 nan 8.270 nan 0.000 0.462 143 M N 0.212 119.833 119.600 0.036 0.000 2.062 143 M HA -0.012 4.468 4.480 -0.000 0.000 0.259 143 M C 0.927 177.238 176.300 0.019 0.000 1.076 143 M CA 1.870 57.186 55.300 0.027 0.000 1.122 143 M CB -0.185 32.434 32.600 0.031 0.000 1.312 143 M HN 0.203 nan 8.290 nan 0.000 0.412 144 A N -1.192 121.633 122.820 0.009 0.000 2.257 144 A HA 0.443 4.763 4.320 -0.000 0.000 0.289 144 A C 0.880 178.468 177.584 0.007 0.000 1.095 144 A CA 0.250 52.291 52.037 0.007 0.000 0.836 144 A CB 0.517 19.516 19.000 -0.001 0.000 1.111 144 A HN 0.592 nan 8.150 nan 0.000 0.497 145 E N -1.691 118.510 120.200 0.001 0.000 5.171 145 E HA -0.307 4.043 4.350 -0.000 0.000 0.184 145 E C 1.016 177.604 176.600 -0.019 0.000 1.101 145 E CA 2.475 58.872 56.400 -0.006 0.000 2.026 145 E CB -1.677 28.033 29.700 0.017 0.000 1.810 145 E HN 1.262 nan 8.360 nan 0.000 0.414 146 A N -0.317 122.497 122.820 -0.011 0.000 2.327 146 A HA 0.230 4.550 4.320 -0.000 0.000 0.228 146 A C 1.355 178.920 177.584 -0.032 0.000 1.275 146 A CA 0.770 52.794 52.037 -0.023 0.000 0.875 146 A CB -0.137 18.857 19.000 -0.009 0.000 0.925 146 A HN 0.382 nan 8.150 nan 0.000 0.493 147 N N -1.264 117.418 118.700 -0.030 0.000 1.952 147 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 147 N C 0.727 176.217 175.510 -0.034 0.000 1.378 147 N CA 0.074 53.108 53.050 -0.025 0.000 0.828 147 N CB 0.337 38.843 38.487 0.032 0.000 1.097 147 N HN 0.379 nan 8.380 nan 0.000 0.476 148 K N 1.663 122.041 120.400 -0.036 0.000 2.878 148 K HA 0.178 4.498 4.320 -0.000 0.000 0.242 148 K C 1.204 177.741 176.600 -0.105 0.000 0.985 148 K CA 0.161 56.416 56.287 -0.054 0.000 1.168 148 K CB -0.118 32.356 32.500 -0.042 0.000 0.993 148 K HN 0.153 nan 8.250 nan 0.000 0.476 149 A N -0.117 122.601 122.820 -0.170 0.000 2.067 149 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 149 A C 1.450 178.867 177.584 -0.278 0.000 1.156 149 A CA 0.772 52.653 52.037 -0.261 0.000 0.683 149 A CB -0.230 18.535 19.000 -0.393 0.000 0.808 149 A HN 0.491 nan 8.150 nan 0.000 0.455 150 F N -1.529 118.366 119.950 -0.092 0.000 2.343 150 F HA 0.388 4.915 4.527 -0.000 0.000 0.286 150 F C 1.717 177.269 175.800 -0.413 0.000 1.057 150 F CA 0.511 58.436 58.000 -0.125 0.000 1.365 150 F CB 0.096 39.075 39.000 -0.035 0.000 1.114 150 F HN 0.408 nan 8.300 nan 0.000 0.545 151 A N 1.105 123.860 122.820 -0.108 0.000 5.785 151 A HA -0.311 4.009 4.320 -0.000 0.000 0.248 151 A C 0.617 178.052 177.584 -0.250 0.000 2.271 151 A CA 1.032 52.907 52.037 -0.270 0.000 0.708 151 A CB -1.732 16.980 19.000 -0.481 0.000 0.990 151 A HN 0.667 nan 8.150 nan 0.000 0.343 152 H N -2.721 116.161 119.070 -0.313 0.000 3.540 152 H HA 0.373 4.929 4.556 -0.000 0.000 0.259 152 H C 0.605 175.908 175.328 -0.042 0.000 1.197 152 H CA 0.997 56.950 56.048 -0.158 0.000 1.136 152 H CB -0.002 29.735 29.762 -0.041 0.000 1.605 152 H HN 1.352 nan 8.280 nan 0.000 0.657 153 Y N 0.037 120.259 120.300 -0.130 0.000 4.899 153 Y HA -0.351 4.199 4.550 -0.000 0.000 0.241 153 Y C 1.114 177.003 175.900 -0.017 0.000 0.976 153 Y CA 1.840 59.907 58.100 -0.057 0.000 1.952 153 Y CB -2.114 36.353 38.460 0.011 0.000 1.496 153 Y HN 0.902 nan 8.280 nan 0.000 0.545 154 R N 0.000 120.582 120.500 0.136 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 nan 56.100 nan 0.000 0.921 154 R CB 0.000 nan 30.300 nan 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535