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 2z5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISYEFQTHL PKXXXXXXXX XXENKELYVQ ATHFNNTILL QIRLNGEMDS DATA SEQUENCE TYEVSSKGLX XXXXXXXXXX XXXXXXXXXY DDEEEEFVRD HLSDYQVVTK DATA SEQUENCE LGDSADPKVP VVCVQIAELY RRVILPEXXX XXXXXXXQFS LLISMSSKIW DATA SEQUENCE XXXXXXSADD NDFGKLVFVL KCIKDMYA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 I N 1.791 122.249 120.570 -0.187 0.000 2.304 2 I HA 0.466 4.637 4.170 0.003 0.000 0.291 2 I C -0.101 175.771 176.117 -0.408 0.000 1.018 2 I CA -0.455 60.655 61.300 -0.316 0.000 1.260 2 I CB 1.421 39.205 38.000 -0.360 0.000 1.390 2 I HN 0.286 nan 8.210 nan 0.000 0.475 3 S N 5.940 121.404 115.700 -0.394 0.000 2.509 3 S HA 0.618 5.090 4.470 0.003 0.000 0.297 3 S C -0.960 173.357 174.600 -0.472 0.000 1.118 3 S CA -0.356 57.669 58.200 -0.291 0.000 1.074 3 S CB 0.543 63.676 63.200 -0.111 0.000 1.038 3 S HN 0.332 nan 8.310 nan 0.000 0.498 4 Y N 2.181 122.453 120.300 -0.047 0.000 2.409 4 Y HA 0.594 5.145 4.550 0.003 0.000 0.339 4 Y C 0.453 176.344 175.900 -0.015 0.000 1.033 4 Y CA -0.722 57.358 58.100 -0.034 0.000 1.094 4 Y CB 1.585 40.029 38.460 -0.027 0.000 1.210 4 Y HN 0.781 nan 8.280 nan 0.000 0.456 5 E N 1.617 121.894 120.200 0.128 0.000 2.423 5 E HA 0.653 5.004 4.350 0.003 0.000 0.280 5 E C -2.265 174.394 176.600 0.098 0.000 1.030 5 E CA -0.973 55.442 56.400 0.024 0.000 0.812 5 E CB 2.691 32.424 29.700 0.056 0.000 1.313 5 E HN 0.466 nan 8.360 nan 0.000 0.456 6 F N 1.131 120.963 119.950 -0.196 0.000 2.622 6 F HA 0.330 4.859 4.527 0.002 0.000 0.318 6 F C -1.834 173.918 175.800 -0.079 0.000 1.135 6 F CA -0.217 57.716 58.000 -0.111 0.000 1.015 6 F CB 2.451 41.378 39.000 -0.122 0.000 1.275 6 F HN 0.589 nan 8.300 nan 0.000 0.457 7 Q N 4.192 123.788 119.800 -0.339 0.000 2.321 7 Q HA 0.700 5.042 4.340 0.003 0.000 0.270 7 Q C -1.065 174.758 176.000 -0.295 0.000 1.032 7 Q CA -0.112 55.626 55.803 -0.108 0.000 0.784 7 Q CB 2.238 30.996 28.738 0.034 0.000 1.264 7 Q HN 0.843 nan 8.270 nan 0.000 0.448 8 T N 1.980 116.477 114.554 -0.094 0.000 2.606 8 T HA 0.581 4.932 4.350 0.003 0.000 0.289 8 T C -1.653 172.980 174.700 -0.112 0.000 1.113 8 T CA -0.409 61.701 62.100 0.017 0.000 1.106 8 T CB 0.540 69.568 68.868 0.266 0.000 1.611 8 T HN 0.717 nan 8.240 nan 0.000 0.471 9 H N -0.085 119.100 119.070 0.190 0.000 2.717 9 H HA 0.600 5.157 4.556 0.002 0.000 0.366 9 H C -0.595 174.773 175.328 0.066 0.000 1.132 9 H CA -0.630 55.482 56.048 0.108 0.000 1.180 9 H CB 1.186 30.971 29.762 0.039 0.000 1.678 9 H HN 0.420 nan 8.280 nan 0.000 0.537 10 L N 3.849 125.104 121.223 0.053 0.000 2.485 10 L HA 0.145 4.487 4.340 0.003 0.000 0.275 10 L C -1.877 174.798 176.870 -0.325 0.000 1.207 10 L CA -1.577 53.113 54.840 -0.250 0.000 0.855 10 L CB 0.183 42.141 42.059 -0.170 0.000 1.114 10 L HN 0.414 nan 8.230 nan 0.000 0.485 11 P HA -0.045 nan 4.420 nan 0.000 0.267 11 P C -1.051 176.138 177.300 -0.185 0.000 1.195 11 P CA 0.084 62.963 63.100 -0.368 0.000 0.773 11 P CB 0.374 31.824 31.700 -0.416 0.000 0.837 24 N N 2.472 121.172 118.700 -0.000 0.000 2.430 24 N HA 0.132 4.873 4.740 0.003 0.000 0.265 24 N C -0.404 175.189 175.510 0.137 0.000 1.100 24 N CA -0.154 52.919 53.050 0.039 0.000 0.961 24 N CB 1.193 39.681 38.487 0.003 0.000 1.075 24 N HN 0.037 nan 8.380 nan 0.000 0.478 25 K N 1.955 122.407 120.400 0.086 0.000 2.350 25 K HA 0.075 4.397 4.320 0.003 0.000 0.279 25 K C -0.147 176.491 176.600 0.064 0.000 1.027 25 K CA -0.014 56.313 56.287 0.066 0.000 0.969 25 K CB 0.797 33.301 32.500 0.007 0.000 0.954 25 K HN 0.419 nan 8.250 nan 0.000 0.474 26 E N 2.201 122.394 120.200 -0.012 0.000 2.290 26 E HA 0.043 4.395 4.350 0.003 0.000 0.277 26 E C -0.833 175.726 176.600 -0.068 0.000 1.035 26 E CA -0.369 55.910 56.400 -0.202 0.000 0.873 26 E CB 0.651 30.231 29.700 -0.200 0.000 1.029 26 E HN 0.172 nan 8.360 nan 0.000 0.419 27 L N 4.833 126.035 121.223 -0.035 0.000 2.296 27 L HA 0.327 4.669 4.340 0.003 0.000 0.286 27 L C -1.565 175.388 176.870 0.138 0.000 1.023 27 L CA -0.643 54.247 54.840 0.083 0.000 0.812 27 L CB 0.635 42.798 42.059 0.174 0.000 1.223 27 L HN 0.453 nan 8.230 nan 0.000 0.421 28 Y N 4.897 125.210 120.300 0.021 0.000 2.338 28 Y HA 0.707 5.258 4.550 0.002 0.000 0.333 28 Y C -1.326 174.623 175.900 0.082 0.000 0.968 28 Y CA -0.814 57.308 58.100 0.037 0.000 1.123 28 Y CB 1.607 40.069 38.460 0.004 0.000 1.165 28 Y HN 0.354 nan 8.280 nan 0.000 0.452 29 V N 6.334 125.941 119.914 -0.512 0.000 2.555 29 V HA 0.544 4.666 4.120 0.003 0.000 0.302 29 V C -0.797 174.933 176.094 -0.608 0.000 1.038 29 V CA -0.689 61.396 62.300 -0.358 0.000 0.887 29 V CB 1.626 33.392 31.823 -0.096 0.000 0.991 29 V HN 0.738 nan 8.190 nan 0.000 0.434 30 Q N 2.449 122.070 119.800 -0.298 0.000 2.377 30 Q HA 0.797 5.138 4.340 0.003 0.000 0.279 30 Q C -1.708 174.337 176.000 0.075 0.000 1.049 30 Q CA -0.580 55.153 55.803 -0.117 0.000 0.825 30 Q CB 2.631 31.347 28.738 -0.036 0.000 1.401 30 Q HN 0.941 nan 8.270 nan 0.000 0.404 31 A N 1.969 124.895 122.820 0.177 0.000 2.427 31 A HA 0.758 5.080 4.320 0.003 0.000 0.298 31 A C -1.096 176.676 177.584 0.313 0.000 1.036 31 A CA -0.433 51.761 52.037 0.263 0.000 0.701 31 A CB 1.714 20.929 19.000 0.358 0.000 1.250 31 A HN 0.577 nan 8.150 nan 0.000 0.412 32 T N 2.220 116.905 114.554 0.220 0.000 2.797 32 T HA 0.517 4.869 4.350 0.003 0.000 0.279 32 T C -0.552 174.130 174.700 -0.031 0.000 0.991 32 T CA -0.184 61.937 62.100 0.034 0.000 0.979 32 T CB 0.588 69.390 68.868 -0.109 0.000 0.943 32 T HN 0.628 nan 8.240 nan 0.000 0.444 33 H N 1.882 120.748 119.070 -0.339 0.000 2.467 33 H HA 0.515 5.073 4.556 0.003 0.000 0.326 33 H C -0.829 174.171 175.328 -0.547 0.000 1.094 33 H CA -0.612 55.281 56.048 -0.258 0.000 1.253 33 H CB 1.083 30.846 29.762 0.002 0.000 1.439 33 H HN 0.433 nan 8.280 nan 0.000 0.479 34 F N 0.199 120.203 119.950 0.090 0.000 2.679 34 F HA 0.170 4.699 4.527 0.003 0.000 0.341 34 F C 1.306 177.117 175.800 0.019 0.000 1.095 34 F CA -0.940 57.087 58.000 0.044 0.000 1.004 34 F CB 0.714 39.715 39.000 0.003 0.000 1.388 34 F HN 0.400 nan 8.300 nan 0.000 0.505 35 N N 0.477 119.317 118.700 0.232 0.000 2.331 35 N HA -0.133 4.609 4.740 0.003 0.000 0.180 35 N C 1.180 176.733 175.510 0.071 0.000 1.019 35 N CA 1.165 54.286 53.050 0.118 0.000 0.881 35 N CB -0.193 38.349 38.487 0.092 0.000 0.972 35 N HN 0.563 nan 8.380 nan 0.000 0.435 36 N N -1.942 116.797 118.700 0.065 0.000 2.368 36 N HA 0.041 4.783 4.740 0.003 0.000 0.178 36 N C 0.174 175.651 175.510 -0.056 0.000 1.076 36 N CA 0.349 53.395 53.050 -0.006 0.000 0.889 36 N CB 0.449 38.916 38.487 -0.033 0.000 1.040 36 N HN -0.043 nan 8.380 nan 0.000 0.463 37 T N -0.361 114.184 114.554 -0.015 0.000 2.769 37 T HA 0.596 4.948 4.350 0.003 0.000 0.306 37 T C -1.884 172.797 174.700 -0.031 0.000 1.400 37 T CA -0.695 61.340 62.100 -0.108 0.000 1.007 37 T CB 1.126 69.924 68.868 -0.117 0.000 1.392 37 T HN -0.003 nan 8.240 nan 0.000 0.500 38 I N 2.567 123.004 120.570 -0.222 0.000 2.441 38 I HA 0.553 4.724 4.170 0.003 0.000 0.295 38 I C -0.941 175.121 176.117 -0.092 0.000 0.994 38 I CA -0.976 60.187 61.300 -0.229 0.000 1.144 38 I CB 1.890 39.488 38.000 -0.670 0.000 1.314 38 I HN 0.398 nan 8.210 nan 0.000 0.445 39 L N 7.673 128.959 121.223 0.105 0.000 2.276 39 L HA 0.537 4.878 4.340 0.003 0.000 0.286 39 L C -1.224 175.698 176.870 0.085 0.000 1.024 39 L CA -0.355 54.556 54.840 0.118 0.000 0.826 39 L CB 1.145 43.366 42.059 0.269 0.000 1.211 39 L HN 0.475 nan 8.230 nan 0.000 0.422 40 L N 4.773 126.018 121.223 0.036 0.000 2.307 40 L HA 0.534 4.876 4.340 0.003 0.000 0.284 40 L C -0.576 176.349 176.870 0.092 0.000 1.023 40 L CA 0.085 54.967 54.840 0.070 0.000 0.810 40 L CB 1.536 43.628 42.059 0.056 0.000 1.231 40 L HN 0.684 nan 8.230 nan 0.000 0.423 41 Q N 5.714 125.573 119.800 0.098 0.000 2.293 41 Q HA 0.591 4.933 4.340 0.003 0.000 0.261 41 Q C -1.231 174.825 176.000 0.093 0.000 0.960 41 Q CA -0.365 55.502 55.803 0.107 0.000 0.882 41 Q CB 2.375 31.192 28.738 0.131 0.000 1.275 41 Q HN 0.611 nan 8.270 nan 0.000 0.445 42 I N 2.799 123.444 120.570 0.125 0.000 2.466 42 I HA 0.397 4.569 4.170 0.003 0.000 0.279 42 I C -0.461 175.732 176.117 0.127 0.000 1.033 42 I CA -0.468 60.905 61.300 0.122 0.000 1.123 42 I CB 1.040 39.138 38.000 0.164 0.000 1.237 42 I HN 0.336 nan 8.210 nan 0.000 0.460 43 R N 4.533 125.119 120.500 0.143 0.000 2.532 43 R HA 0.660 5.002 4.340 0.003 0.000 0.295 43 R C -1.168 175.187 176.300 0.092 0.000 0.968 43 R CA -1.072 55.110 56.100 0.136 0.000 0.916 43 R CB 2.568 32.986 30.300 0.195 0.000 1.124 43 R HN 0.330 nan 8.270 nan 0.000 0.463 44 L N 2.990 124.241 121.223 0.046 0.000 2.298 44 L HA 0.268 4.610 4.340 0.003 0.000 0.284 44 L C -0.341 176.536 176.870 0.011 0.000 1.013 44 L CA -0.048 54.798 54.840 0.010 0.000 0.824 44 L CB 0.688 42.728 42.059 -0.033 0.000 1.221 44 L HN 0.751 nan 8.230 nan 0.000 0.418 45 N N 4.257 122.961 118.700 0.006 0.000 2.716 45 N HA -0.245 4.497 4.740 0.003 0.000 0.250 45 N C 0.968 176.476 175.510 -0.003 0.000 1.033 45 N CA 0.642 53.690 53.050 -0.002 0.000 0.727 45 N CB -0.841 37.646 38.487 -0.000 0.000 0.950 45 N HN 1.209 nan 8.380 nan 0.000 0.541 46 G N -0.907 107.897 108.800 0.007 0.000 2.205 46 G HA2 -0.344 3.617 3.960 0.003 0.000 0.261 46 G HA3 -0.344 3.617 3.960 0.003 0.000 0.261 46 G C -0.071 174.843 174.900 0.024 0.000 0.980 46 G CA 0.759 45.858 45.100 -0.001 0.000 0.632 46 G HN 0.579 nan 8.290 nan 0.000 0.533 47 E N -0.389 119.828 120.200 0.029 0.000 2.319 47 E HA 0.701 5.052 4.350 0.003 0.000 0.268 47 E C 0.072 176.703 176.600 0.052 0.000 1.050 47 E CA -0.236 56.184 56.400 0.033 0.000 0.878 47 E CB 1.311 31.026 29.700 0.024 0.000 1.066 47 E HN 0.357 nan 8.360 nan 0.000 0.406 48 M N 2.372 122.003 119.600 0.051 0.000 2.296 48 M HA 0.084 4.566 4.480 0.003 0.000 0.268 48 M C -1.869 174.459 176.300 0.047 0.000 1.048 48 M CA -0.167 55.172 55.300 0.064 0.000 0.966 48 M CB 1.300 33.943 32.600 0.073 0.000 1.912 48 M HN 0.522 nan 8.290 nan 0.000 0.484 49 D N 0.753 121.184 120.400 0.051 0.000 2.516 49 D HA 0.272 4.914 4.640 0.003 0.000 0.241 49 D C -0.796 175.508 176.300 0.006 0.000 1.246 49 D CA -0.011 54.007 54.000 0.031 0.000 0.808 49 D CB 0.628 41.453 40.800 0.041 0.000 1.147 49 D HN 0.331 nan 8.370 nan 0.000 0.527 50 S N -0.860 114.841 115.700 0.002 0.000 2.599 50 S HA 0.811 5.282 4.470 0.003 0.000 0.287 50 S C -0.807 173.658 174.600 -0.224 0.000 1.105 50 S CA -0.604 57.521 58.200 -0.124 0.000 0.899 50 S CB 2.293 65.488 63.200 -0.009 0.000 1.100 50 S HN 0.073 nan 8.310 nan 0.000 0.482 51 T N 2.070 116.318 114.554 -0.511 0.000 2.993 51 T HA 0.588 4.940 4.350 0.003 0.000 0.312 51 T C -1.862 172.432 174.700 -0.676 0.000 1.115 51 T CA -0.411 61.452 62.100 -0.396 0.000 1.027 51 T CB 0.658 69.419 68.868 -0.178 0.000 1.116 51 T HN 0.487 nan 8.240 nan 0.000 0.464 52 Y N 0.762 121.068 120.300 0.009 0.000 2.477 52 Y HA 0.555 5.106 4.550 0.002 0.000 0.347 52 Y C 0.206 176.096 175.900 -0.016 0.000 0.981 52 Y CA -1.148 56.951 58.100 -0.003 0.000 1.033 52 Y CB 1.735 40.192 38.460 -0.006 0.000 1.245 52 Y HN 0.573 nan 8.280 nan 0.000 0.455 53 E N 2.209 122.485 120.200 0.127 0.000 2.134 53 E HA 0.602 4.953 4.350 0.003 0.000 0.278 53 E C -1.692 174.953 176.600 0.076 0.000 0.959 53 E CA -0.657 55.778 56.400 0.058 0.000 0.783 53 E CB 1.042 30.753 29.700 0.019 0.000 1.095 53 E HN 0.492 nan 8.360 nan 0.000 0.399 54 V N 4.252 124.196 119.914 0.049 0.000 2.357 54 V HA 0.390 4.512 4.120 0.003 0.000 0.284 54 V C -0.246 175.938 176.094 0.149 0.000 1.018 54 V CA -0.655 61.698 62.300 0.088 0.000 0.841 54 V CB 0.880 32.721 31.823 0.029 0.000 0.991 54 V HN 0.703 nan 8.190 nan 0.000 0.437 55 S N 2.554 118.393 115.700 0.232 0.000 2.548 55 S HA 0.705 5.177 4.470 0.003 0.000 0.286 55 S C -0.190 174.604 174.600 0.323 0.000 1.098 55 S CA -0.621 57.734 58.200 0.258 0.000 0.930 55 S CB 1.913 65.175 63.200 0.104 0.000 1.070 55 S HN 0.947 nan 8.310 nan 0.000 0.480 56 S N 1.147 117.003 115.700 0.260 0.000 2.548 56 S HA 0.402 4.873 4.470 0.003 0.000 0.277 56 S C -0.368 174.181 174.600 -0.086 0.000 1.315 56 S CA -0.695 57.457 58.200 -0.081 0.000 1.050 56 S CB 0.025 63.156 63.200 -0.114 0.000 0.918 56 S HN 0.647 nan 8.310 nan 0.000 0.497 57 K N 3.184 123.484 120.400 -0.166 0.000 2.294 57 K HA 0.442 4.763 4.320 0.003 0.000 0.288 57 K C 1.431 177.973 176.600 -0.097 0.000 1.072 57 K CA 1.146 57.374 56.287 -0.099 0.000 0.960 57 K CB -0.439 32.003 32.500 -0.096 0.000 1.043 57 K HN 0.986 nan 8.250 nan 0.000 0.455 58 G N 2.413 111.178 108.800 -0.059 0.000 2.596 58 G HA2 -0.302 3.659 3.960 0.003 0.000 0.334 58 G HA3 -0.302 3.659 3.960 0.003 0.000 0.334 58 G C -0.351 174.511 174.900 -0.064 0.000 1.351 58 G CA 0.861 45.931 45.100 -0.049 0.000 0.965 58 G HN 0.679 nan 8.290 nan 0.000 0.533 81 D N 0.197 120.532 120.400 -0.109 0.000 2.687 81 D HA 0.408 5.050 4.640 0.003 0.000 0.264 81 D C -1.774 174.539 176.300 0.023 0.000 1.091 81 D CA -0.463 53.495 54.000 -0.071 0.000 1.123 81 D CB 2.109 42.812 40.800 -0.163 0.000 1.407 81 D HN 0.451 nan 8.370 nan 0.000 0.591 82 D N -1.911 118.498 120.400 0.014 0.000 2.661 82 D HA 0.093 4.734 4.640 0.003 0.000 0.228 82 D C 0.197 176.518 176.300 0.034 0.000 1.183 82 D CA -0.563 53.462 54.000 0.042 0.000 0.844 82 D CB 2.055 42.882 40.800 0.045 0.000 1.555 82 D HN 0.447 nan 8.370 nan 0.000 0.453 83 E N 0.992 121.220 120.200 0.047 0.000 2.479 83 E HA -0.048 4.303 4.350 0.003 0.000 0.193 83 E C 0.215 176.873 176.600 0.097 0.000 1.049 83 E CA 0.269 56.707 56.400 0.064 0.000 0.870 83 E CB 0.160 29.899 29.700 0.065 0.000 0.944 83 E HN 0.401 nan 8.360 nan 0.000 0.492 84 E N 1.752 121.995 120.200 0.071 0.000 2.208 84 E HA -0.176 4.176 4.350 0.003 0.000 0.193 84 E C 1.878 178.559 176.600 0.136 0.000 0.988 84 E CA 1.367 57.819 56.400 0.087 0.000 0.828 84 E CB -0.104 29.605 29.700 0.015 0.000 0.763 84 E HN 0.742 nan 8.360 nan 0.000 0.478 85 E N 1.611 121.865 120.200 0.091 0.000 2.208 85 E HA -0.173 4.179 4.350 0.003 0.000 0.193 85 E C 1.684 178.336 176.600 0.087 0.000 0.988 85 E CA 1.187 57.634 56.400 0.079 0.000 0.828 85 E CB -0.120 29.607 29.700 0.045 0.000 0.763 85 E HN 0.397 nan 8.360 nan 0.000 0.478 86 E N -0.038 120.220 120.200 0.097 0.000 2.170 86 E HA -0.126 4.226 4.350 0.003 0.000 0.191 86 E C 1.890 178.570 176.600 0.134 0.000 0.981 86 E CA 0.334 56.785 56.400 0.085 0.000 0.830 86 E CB -0.550 29.184 29.700 0.057 0.000 0.775 86 E HN 0.300 nan 8.360 nan 0.000 0.470 87 F N 2.696 122.693 119.950 0.078 0.000 2.069 87 F HA -0.243 4.285 4.527 0.002 0.000 0.298 87 F C 2.208 178.115 175.800 0.178 0.000 1.113 87 F CA 1.502 59.593 58.000 0.151 0.000 1.214 87 F CB -0.195 38.829 39.000 0.040 0.000 0.978 87 F HN -0.189 nan 8.300 nan 0.000 0.474 88 V N 0.712 120.811 119.914 0.307 0.000 2.252 88 V HA -0.354 3.768 4.120 0.003 0.000 0.249 88 V C 2.601 178.738 176.094 0.072 0.000 1.056 88 V CA 2.460 64.871 62.300 0.184 0.000 1.022 88 V CB -0.763 31.141 31.823 0.135 0.000 0.641 88 V HN 0.308 nan 8.190 nan 0.000 0.445 89 R N -0.210 120.313 120.500 0.040 0.000 2.092 89 R HA -0.152 4.189 4.340 0.003 0.000 0.231 89 R C 1.831 178.084 176.300 -0.078 0.000 1.119 89 R CA 1.678 57.768 56.100 -0.016 0.000 0.970 89 R CB -0.263 30.028 30.300 -0.015 0.000 0.864 89 R HN 0.534 nan 8.270 nan 0.000 0.440 90 D N -1.027 119.305 120.400 -0.113 0.000 2.371 90 D HA -0.079 4.563 4.640 0.003 0.000 0.221 90 D C 0.733 176.710 176.300 -0.538 0.000 0.986 90 D CA 1.017 54.846 54.000 -0.285 0.000 0.899 90 D CB 0.114 40.734 40.800 -0.299 0.000 0.902 90 D HN 0.427 nan 8.370 nan 0.000 0.530 91 H N -0.983 117.916 119.070 -0.284 0.000 3.233 91 H HA 0.140 4.697 4.556 0.002 0.000 0.263 91 H C 0.357 175.604 175.328 -0.135 0.000 1.168 91 H CA -0.438 55.448 56.048 -0.270 0.000 1.159 91 H CB 1.428 30.918 29.762 -0.454 0.000 1.593 91 H HN 0.016 nan 8.280 nan 0.000 0.580 92 L N 3.605 124.813 121.223 -0.025 0.000 2.456 92 L HA 0.056 4.397 4.340 0.003 0.000 0.277 92 L C 0.381 177.199 176.870 -0.086 0.000 1.124 92 L CA 0.640 55.462 54.840 -0.030 0.000 0.880 92 L CB 0.244 42.284 42.059 -0.032 0.000 1.192 92 L HN 0.133 nan 8.230 nan 0.000 0.463 93 S N 2.749 118.407 115.700 -0.071 0.000 2.252 93 S HA 0.403 4.874 4.470 0.003 0.000 0.187 93 S C -0.532 173.977 174.600 -0.151 0.000 1.587 93 S CA -1.010 57.105 58.200 -0.142 0.000 1.215 93 S CB 0.831 64.011 63.200 -0.034 0.000 1.085 93 S HN 0.487 nan 8.310 nan 0.000 0.466 94 D N 2.050 122.298 120.400 -0.253 0.000 2.181 94 D HA 0.480 5.122 4.640 0.003 0.000 0.248 94 D C -0.760 175.314 176.300 -0.376 0.000 1.020 94 D CA 0.006 53.907 54.000 -0.165 0.000 0.891 94 D CB 1.154 41.905 40.800 -0.082 0.000 1.187 94 D HN 0.522 nan 8.370 nan 0.000 0.443 95 Y N -0.082 120.217 120.300 -0.001 0.000 2.570 95 Y HA 0.264 4.815 4.550 0.002 0.000 0.345 95 Y C 0.348 176.257 175.900 0.016 0.000 1.014 95 Y CA -0.946 57.166 58.100 0.021 0.000 1.063 95 Y CB 1.640 40.122 38.460 0.037 0.000 1.272 95 Y HN 0.119 nan 8.280 nan 0.000 0.477 96 Q N 1.648 121.561 119.800 0.188 0.000 2.314 96 Q HA 0.590 4.932 4.340 0.003 0.000 0.259 96 Q C -1.804 174.269 176.000 0.122 0.000 0.951 96 Q CA -0.607 55.265 55.803 0.115 0.000 0.909 96 Q CB 1.191 29.975 28.738 0.077 0.000 1.236 96 Q HN 0.606 nan 8.270 nan 0.000 0.444 97 V N 5.135 125.100 119.914 0.084 0.000 2.328 97 V HA 0.323 4.444 4.120 0.003 0.000 0.278 97 V C -0.362 175.786 176.094 0.090 0.000 1.021 97 V CA -0.608 61.734 62.300 0.069 0.000 0.838 97 V CB 1.459 33.281 31.823 -0.002 0.000 0.999 97 V HN 0.571 nan 8.190 nan 0.000 0.447 98 V N 3.952 123.936 119.914 0.118 0.000 2.417 98 V HA 0.352 4.473 4.120 0.003 0.000 0.291 98 V C 0.451 176.650 176.094 0.177 0.000 1.024 98 V CA -0.442 61.926 62.300 0.114 0.000 0.861 98 V CB 2.004 33.866 31.823 0.065 0.000 0.985 98 V HN 0.873 nan 8.190 nan 0.000 0.436 99 T N 5.914 120.579 114.554 0.184 0.000 2.737 99 T HA 0.217 4.569 4.350 0.003 0.000 0.296 99 T C 0.963 175.645 174.700 -0.030 0.000 0.922 99 T CA -0.476 61.702 62.100 0.130 0.000 1.079 99 T CB 0.798 69.778 68.868 0.187 0.000 0.892 99 T HN 0.557 nan 8.240 nan 0.000 0.514 100 K N 1.895 122.211 120.400 -0.140 0.000 2.308 100 K HA 0.287 4.609 4.320 0.003 0.000 0.197 100 K C 0.078 176.600 176.600 -0.130 0.000 1.049 100 K CA 0.150 56.371 56.287 -0.110 0.000 0.991 100 K CB 0.271 32.712 32.500 -0.099 0.000 0.836 100 K HN 0.376 nan 8.250 nan 0.000 0.500 101 L N -0.801 120.290 121.223 -0.218 0.000 2.526 101 L HA 0.513 4.854 4.340 0.003 0.000 0.263 101 L C -0.376 176.367 176.870 -0.212 0.000 0.943 101 L CA 0.637 55.376 54.840 -0.168 0.000 0.859 101 L CB 1.875 43.850 42.059 -0.139 0.000 1.313 101 L HN 0.443 nan 8.230 nan 0.000 0.406 102 G N 3.289 112.033 108.800 -0.093 0.000 2.548 102 G HA2 -0.153 3.808 3.960 0.003 0.000 0.208 102 G HA3 -0.153 3.808 3.960 0.003 0.000 0.208 102 G C -1.000 173.922 174.900 0.037 0.000 1.308 102 G CA -0.204 44.880 45.100 -0.027 0.000 0.924 102 G HN 0.903 nan 8.290 nan 0.000 0.540 103 D N 0.044 120.511 120.400 0.111 0.000 2.371 103 D HA 0.476 5.117 4.640 0.003 0.000 0.256 103 D C 1.637 178.043 176.300 0.176 0.000 1.193 103 D CA 0.888 54.963 54.000 0.125 0.000 0.881 103 D CB 0.690 41.563 40.800 0.121 0.000 1.143 103 D HN 0.851 nan 8.370 nan 0.000 0.473 104 S N 2.200 117.972 115.700 0.121 0.000 2.634 104 S HA 0.289 4.761 4.470 0.003 0.000 0.221 104 S C 0.762 175.412 174.600 0.083 0.000 0.952 104 S CA -0.192 58.083 58.200 0.125 0.000 0.930 104 S CB 0.618 63.868 63.200 0.083 0.000 0.780 104 S HN 0.421 nan 8.310 nan 0.000 0.498 105 A N 0.894 123.755 122.820 0.069 0.000 2.676 105 A HA 0.433 4.755 4.320 0.003 0.000 0.258 105 A C -0.442 177.161 177.584 0.030 0.000 0.898 105 A CA -0.427 51.634 52.037 0.040 0.000 1.087 105 A CB 0.147 19.168 19.000 0.035 0.000 1.214 105 A HN 0.315 nan 8.150 nan 0.000 0.474 106 D N 1.350 121.765 120.400 0.026 0.000 2.313 106 D HA 0.340 4.982 4.640 0.003 0.000 0.239 106 D C -1.114 175.162 176.300 -0.041 0.000 1.142 106 D CA -1.908 52.095 54.000 0.006 0.000 0.847 106 D CB 1.621 42.432 40.800 0.020 0.000 1.082 106 D HN 0.128 nan 8.370 nan 0.000 0.480 107 P HA -0.128 nan 4.420 nan 0.000 0.220 107 P C 0.558 177.808 177.300 -0.083 0.000 1.148 107 P CA 0.876 63.950 63.100 -0.043 0.000 0.803 107 P CB 0.449 32.139 31.700 -0.018 0.000 0.782 108 K N -0.679 119.662 120.400 -0.099 0.000 2.366 108 K HA 0.031 4.353 4.320 0.003 0.000 0.198 108 K C 1.988 178.393 176.600 -0.325 0.000 1.044 108 K CA 0.312 56.496 56.287 -0.171 0.000 0.973 108 K CB -0.746 31.681 32.500 -0.121 0.000 0.767 108 K HN -0.021 nan 8.250 nan 0.000 0.475 109 V N 1.929 121.650 119.914 -0.322 0.000 2.255 109 V HA -0.137 3.984 4.120 0.003 0.000 0.243 109 V C -1.106 174.732 176.094 -0.426 0.000 1.038 109 V CA 1.637 63.645 62.300 -0.487 0.000 1.008 109 V CB -0.883 30.569 31.823 -0.619 0.000 0.645 109 V HN 0.197 nan 8.190 nan 0.000 0.449 110 P HA -0.126 nan 4.420 nan 0.000 0.221 110 P C 1.861 179.055 177.300 -0.177 0.000 1.145 110 P CA 1.953 64.933 63.100 -0.200 0.000 0.795 110 P CB -0.289 31.344 31.700 -0.111 0.000 0.775 111 V N -2.091 117.706 119.914 -0.195 0.000 2.283 111 V HA -0.151 3.970 4.120 0.003 0.000 0.243 111 V C 2.279 178.239 176.094 -0.222 0.000 1.039 111 V CA 1.604 63.805 62.300 -0.164 0.000 1.016 111 V CB -1.615 30.132 31.823 -0.126 0.000 0.650 111 V HN -0.070 nan 8.190 nan 0.000 0.449 112 V N 0.186 119.884 119.914 -0.359 0.000 2.255 112 V HA -0.278 3.843 4.120 0.003 0.000 0.247 112 V C 2.893 178.819 176.094 -0.280 0.000 1.051 112 V CA 2.529 64.570 62.300 -0.432 0.000 1.018 112 V CB -1.041 30.281 31.823 -0.836 0.000 0.641 112 V HN 0.745 nan 8.190 nan 0.000 0.445 113 C N -0.754 118.377 119.300 -0.281 0.000 2.413 113 C HA -0.123 4.338 4.460 0.003 0.000 0.276 113 C C 2.775 177.639 174.990 -0.210 0.000 1.248 113 C CA 0.919 59.816 59.018 -0.201 0.000 1.742 113 C CB -0.897 26.718 27.740 -0.209 0.000 2.017 113 C HN 0.442 nan 8.230 nan 0.000 0.481 114 V N 0.414 120.193 119.914 -0.225 0.000 2.427 114 V HA -0.199 3.923 4.120 0.003 0.000 0.248 114 V C 2.651 178.591 176.094 -0.256 0.000 1.051 114 V CA 1.718 63.835 62.300 -0.304 0.000 1.048 114 V CB -0.605 31.149 31.823 -0.116 0.000 0.666 114 V HN 0.543 nan 8.190 nan 0.000 0.456 115 Q N -0.500 119.205 119.800 -0.160 0.000 2.079 115 Q HA -0.073 4.268 4.340 0.003 0.000 0.200 115 Q C 2.236 178.177 176.000 -0.098 0.000 0.974 115 Q CA 1.660 57.397 55.803 -0.111 0.000 0.840 115 Q CB -0.293 28.389 28.738 -0.094 0.000 0.898 115 Q HN 0.587 nan 8.270 nan 0.000 0.430 116 I N 0.611 121.135 120.570 -0.077 0.000 2.179 116 I HA -0.279 3.893 4.170 0.003 0.000 0.242 116 I C 2.373 178.546 176.117 0.095 0.000 1.088 116 I CA 1.069 62.386 61.300 0.027 0.000 1.357 116 I CB -0.485 37.558 38.000 0.072 0.000 1.051 116 I HN 0.064 nan 8.210 nan 0.000 0.409 117 A N 0.402 123.190 122.820 -0.054 0.000 1.883 117 A HA -0.231 4.090 4.320 0.003 0.000 0.217 117 A C 2.259 179.673 177.584 -0.284 0.000 1.186 117 A CA 1.699 53.663 52.037 -0.121 0.000 0.624 117 A CB -0.507 18.135 19.000 -0.596 0.000 0.822 117 A HN 0.351 nan 8.150 nan 0.000 0.444 118 E N -0.629 119.408 120.200 -0.272 0.000 2.110 118 E HA -0.160 4.191 4.350 0.003 0.000 0.193 118 E C 1.973 178.504 176.600 -0.114 0.000 0.988 118 E CA 1.078 57.383 56.400 -0.159 0.000 0.804 118 E CB -0.463 29.195 29.700 -0.070 0.000 0.745 118 E HN 0.521 nan 8.360 nan 0.000 0.458 119 L N 0.119 121.288 121.223 -0.090 0.000 2.012 119 L HA -0.217 4.124 4.340 0.003 0.000 0.210 119 L C 2.183 178.965 176.870 -0.148 0.000 1.073 119 L CA 1.696 56.461 54.840 -0.125 0.000 0.748 119 L CB -0.752 41.214 42.059 -0.156 0.000 0.891 119 L HN 0.065 nan 8.230 nan 0.000 0.431 120 Y N 0.036 120.292 120.300 -0.073 0.000 2.128 120 Y HA -0.253 4.299 4.550 0.002 0.000 0.284 120 Y C 2.745 178.610 175.900 -0.058 0.000 1.154 120 Y CA 2.041 60.135 58.100 -0.009 0.000 1.149 120 Y CB -0.297 38.267 38.460 0.174 0.000 0.976 120 Y HN 0.165 nan 8.280 nan 0.000 0.505 121 R N -0.301 120.151 120.500 -0.079 0.000 2.066 121 R HA -0.112 4.229 4.340 0.003 0.000 0.232 121 R C 2.191 178.438 176.300 -0.089 0.000 1.131 121 R CA 1.650 57.650 56.100 -0.166 0.000 0.955 121 R CB -0.326 29.753 30.300 -0.369 0.000 0.851 121 R HN 0.350 nan 8.270 nan 0.000 0.432 122 R N -0.227 120.217 120.500 -0.094 0.000 2.189 122 R HA 0.085 4.426 4.340 0.003 0.000 0.203 122 R C 1.897 178.156 176.300 -0.070 0.000 1.012 122 R CA 0.569 56.624 56.100 -0.075 0.000 1.015 122 R CB 0.342 30.603 30.300 -0.065 0.000 0.938 122 R HN 0.050 nan 8.270 nan 0.000 0.472 123 V N 0.138 119.998 119.914 -0.090 0.000 2.939 123 V HA 0.023 4.144 4.120 0.003 0.000 0.228 123 V C 1.952 177.971 176.094 -0.125 0.000 1.162 123 V CA 0.403 62.637 62.300 -0.110 0.000 1.222 123 V CB -0.140 31.602 31.823 -0.135 0.000 1.053 123 V HN 0.027 nan 8.190 nan 0.000 0.504 124 I N 0.710 121.179 120.570 -0.169 0.000 2.179 124 I HA -0.132 4.039 4.170 0.003 0.000 0.242 124 I C 0.562 176.644 176.117 -0.058 0.000 1.088 124 I CA 1.490 62.680 61.300 -0.184 0.000 1.357 124 I CB -0.079 37.687 38.000 -0.390 0.000 1.051 124 I HN 0.161 nan 8.210 nan 0.000 0.409 125 L N 2.972 124.209 121.223 0.023 0.000 2.268 125 L HA 0.349 4.691 4.340 0.003 0.000 0.289 125 L C -2.363 174.519 176.870 0.020 0.000 1.064 125 L CA -1.661 53.218 54.840 0.065 0.000 0.824 125 L CB -0.177 41.968 42.059 0.144 0.000 1.202 125 L HN -0.044 nan 8.230 nan 0.000 0.433 126 P HA 0.383 nan 4.420 nan 0.000 0.287 126 P C -0.629 176.643 177.300 -0.047 0.000 1.279 126 P CA -0.723 62.373 63.100 -0.006 0.000 0.867 126 P CB 1.588 33.289 31.700 0.001 0.000 1.127 139 F N 1.657 121.617 119.950 0.017 0.000 2.767 139 F HA 0.612 5.140 4.527 0.002 0.000 0.341 139 F C -1.766 174.060 175.800 0.044 0.000 1.192 139 F CA -0.018 58.006 58.000 0.039 0.000 1.127 139 F CB 2.080 41.138 39.000 0.096 0.000 1.388 139 F HN 0.655 nan 8.300 nan 0.000 0.574 140 S N 5.991 121.273 115.700 -0.697 0.000 2.548 140 S HA 0.873 5.344 4.470 0.003 0.000 0.276 140 S C -2.399 171.734 174.600 -0.780 0.000 1.129 140 S CA -0.500 57.391 58.200 -0.516 0.000 0.931 140 S CB 1.550 64.604 63.200 -0.244 0.000 1.068 140 S HN 0.775 nan 8.310 nan 0.000 0.480 141 L N 4.594 125.505 121.223 -0.520 0.000 2.470 141 L HA 0.729 5.070 4.340 0.003 0.000 0.268 141 L C -1.977 174.784 176.870 -0.181 0.000 0.964 141 L CA -0.590 54.002 54.840 -0.413 0.000 0.839 141 L CB 1.729 43.550 42.059 -0.397 0.000 1.276 141 L HN 0.664 nan 8.230 nan 0.000 0.403 142 L N 6.291 127.431 121.223 -0.138 0.000 2.272 142 L HA 0.609 4.950 4.340 0.003 0.000 0.289 142 L C -0.811 176.051 176.870 -0.013 0.000 1.032 142 L CA 0.003 54.811 54.840 -0.053 0.000 0.810 142 L CB 1.067 43.094 42.059 -0.053 0.000 1.205 142 L HN 0.526 nan 8.230 nan 0.000 0.422 143 I N 3.625 124.224 120.570 0.047 0.000 2.382 143 I HA 0.348 4.519 4.170 0.003 0.000 0.286 143 I C -0.201 175.987 176.117 0.120 0.000 1.002 143 I CA -0.269 61.091 61.300 0.099 0.000 1.135 143 I CB 1.590 39.678 38.000 0.146 0.000 1.288 143 I HN 0.480 nan 8.210 nan 0.000 0.448 144 S N 8.310 124.069 115.700 0.098 0.000 2.437 144 S HA 0.801 5.272 4.470 0.003 0.000 0.305 144 S C -0.297 174.384 174.600 0.135 0.000 1.109 144 S CA -0.693 57.557 58.200 0.083 0.000 1.099 144 S CB 1.201 64.434 63.200 0.055 0.000 1.004 144 S HN 0.654 nan 8.310 nan 0.000 0.475 145 M N 0.397 120.095 119.600 0.162 0.000 2.721 145 M HA 0.613 5.095 4.480 0.003 0.000 0.271 145 M C -0.695 175.714 176.300 0.182 0.000 1.259 145 M CA -0.865 54.557 55.300 0.204 0.000 0.835 145 M CB 1.793 34.583 32.600 0.318 0.000 1.689 145 M HN 0.369 nan 8.290 nan 0.000 0.470 146 S N 0.902 116.693 115.700 0.150 0.000 2.474 146 S HA 0.246 4.718 4.470 0.003 0.000 0.276 146 S C 1.024 175.718 174.600 0.157 0.000 1.227 146 S CA 0.041 58.307 58.200 0.109 0.000 1.050 146 S CB 0.542 63.768 63.200 0.043 0.000 0.939 146 S HN 0.849 nan 8.310 nan 0.000 0.490 147 S N 4.938 120.754 115.700 0.193 0.000 2.469 147 S HA -0.044 4.428 4.470 0.003 0.000 0.238 147 S C 1.308 176.009 174.600 0.169 0.000 0.998 147 S CA 0.555 58.913 58.200 0.263 0.000 0.957 147 S CB -0.276 63.051 63.200 0.213 0.000 0.764 147 S HN 0.809 nan 8.310 nan 0.000 0.514 148 K N 0.757 121.193 120.400 0.060 0.000 2.486 148 K HA 0.236 4.558 4.320 0.003 0.000 0.194 148 K C 1.541 178.077 176.600 -0.106 0.000 1.033 148 K CA 0.460 56.749 56.287 0.003 0.000 1.004 148 K CB -0.280 32.221 32.500 0.002 0.000 0.798 148 K HN 0.505 nan 8.250 nan 0.000 0.495 149 I N -0.566 119.837 120.570 -0.279 0.000 2.394 149 I HA -0.169 4.003 4.170 0.003 0.000 0.251 149 I C 0.874 176.587 176.117 -0.673 0.000 1.136 149 I CA 0.999 61.920 61.300 -0.632 0.000 1.425 149 I CB -0.062 37.283 38.000 -1.093 0.000 1.079 149 I HN 0.106 nan 8.210 nan 0.000 0.425 158 A N 1.357 124.198 122.820 0.035 0.000 2.066 158 A HA 0.263 4.585 4.320 0.003 0.000 0.218 158 A C 0.652 178.267 177.584 0.052 0.000 1.157 158 A CA 0.881 52.943 52.037 0.041 0.000 0.670 158 A CB -0.539 18.487 19.000 0.043 0.000 0.804 158 A HN 0.568 nan 8.150 nan 0.000 0.453 159 D N -0.761 119.673 120.400 0.057 0.000 2.362 159 D HA 0.185 4.827 4.640 0.003 0.000 0.238 159 D C 0.851 177.193 176.300 0.071 0.000 1.212 159 D CA 0.190 54.235 54.000 0.075 0.000 0.902 159 D CB 0.662 41.511 40.800 0.082 0.000 1.180 159 D HN 0.216 nan 8.370 nan 0.000 0.445 160 D N -0.662 119.789 120.400 0.085 0.000 3.105 160 D HA -0.013 4.629 4.640 0.003 0.000 0.291 160 D C -0.076 176.265 176.300 0.069 0.000 1.218 160 D CA 0.252 54.293 54.000 0.069 0.000 1.029 160 D CB 0.518 41.358 40.800 0.067 0.000 1.207 160 D HN 0.214 nan 8.370 nan 0.000 0.437 161 N N 0.682 119.437 118.700 0.091 0.000 2.609 161 N HA 0.013 4.754 4.740 0.003 0.000 0.251 161 N C -0.245 175.351 175.510 0.143 0.000 1.526 161 N CA 0.018 53.126 53.050 0.096 0.000 0.931 161 N CB 0.385 38.908 38.487 0.061 0.000 1.460 161 N HN 0.009 nan 8.380 nan 0.000 0.526 162 D N -0.529 119.976 120.400 0.174 0.000 2.183 162 D HA -0.115 4.526 4.640 0.003 0.000 0.203 162 D C 1.475 177.924 176.300 0.248 0.000 0.969 162 D CA 0.445 54.578 54.000 0.222 0.000 0.842 162 D CB -0.262 40.652 40.800 0.190 0.000 0.957 162 D HN 0.342 nan 8.370 nan 0.000 0.484 163 F N 2.163 122.172 119.950 0.098 0.000 2.163 163 F HA 0.165 4.694 4.527 0.002 0.000 0.297 163 F C 2.475 178.341 175.800 0.110 0.000 1.094 163 F CA 1.626 59.679 58.000 0.088 0.000 1.290 163 F CB -0.371 38.662 39.000 0.056 0.000 1.017 163 F HN 0.019 nan 8.300 nan 0.000 0.483 164 G N -0.145 108.760 108.800 0.175 0.000 2.418 164 G HA2 -0.319 3.643 3.960 0.003 0.000 0.217 164 G HA3 -0.319 3.643 3.960 0.003 0.000 0.217 164 G C 1.742 176.685 174.900 0.072 0.000 1.158 164 G CA 0.947 46.101 45.100 0.090 0.000 0.771 164 G HN 0.343 nan 8.290 nan 0.000 0.545 165 K N -0.523 119.943 120.400 0.111 0.000 2.097 165 K HA 0.048 4.370 4.320 0.003 0.000 0.205 165 K C 2.378 179.136 176.600 0.263 0.000 1.050 165 K CA 0.767 57.143 56.287 0.148 0.000 0.938 165 K CB -0.224 32.350 32.500 0.123 0.000 0.718 165 K HN 0.247 nan 8.250 nan 0.000 0.442 166 L N 0.608 121.978 121.223 0.245 0.000 2.017 166 L HA -0.148 4.193 4.340 0.003 0.000 0.208 166 L C 1.880 178.749 176.870 -0.003 0.000 1.073 166 L CA 1.529 56.475 54.840 0.177 0.000 0.745 166 L CB -0.426 41.620 42.059 -0.021 0.000 0.894 166 L HN -0.039 nan 8.230 nan 0.000 0.432 167 V N -0.538 119.263 119.914 -0.187 0.000 2.343 167 V HA -0.304 3.818 4.120 0.003 0.000 0.247 167 V C 2.326 178.405 176.094 -0.026 0.000 1.051 167 V CA 2.086 64.267 62.300 -0.198 0.000 1.036 167 V CB -0.915 30.717 31.823 -0.318 0.000 0.654 167 V HN 0.546 nan 8.190 nan 0.000 0.451 168 F N 0.746 120.655 119.950 -0.068 0.000 2.102 168 F HA -0.181 4.348 4.527 0.002 0.000 0.298 168 F C 2.228 178.014 175.800 -0.023 0.000 1.105 168 F CA 1.885 59.866 58.000 -0.031 0.000 1.239 168 F CB -0.340 38.654 39.000 -0.009 0.000 0.991 168 F HN -0.038 nan 8.300 nan 0.000 0.474 169 V N 0.849 120.808 119.914 0.076 0.000 2.343 169 V HA -0.317 3.805 4.120 0.003 0.000 0.247 169 V C 2.526 178.561 176.094 -0.098 0.000 1.051 169 V CA 1.972 64.275 62.300 0.004 0.000 1.036 169 V CB -0.807 31.160 31.823 0.240 0.000 0.654 169 V HN 0.390 nan 8.190 nan 0.000 0.451 170 L N -0.175 121.005 121.223 -0.071 0.000 2.012 170 L HA -0.256 4.086 4.340 0.003 0.000 0.210 170 L C 2.623 179.364 176.870 -0.215 0.000 1.073 170 L CA 2.155 56.920 54.840 -0.125 0.000 0.748 170 L CB -0.656 41.336 42.059 -0.112 0.000 0.891 170 L HN 0.323 nan 8.230 nan 0.000 0.431 171 K N -0.358 119.891 120.400 -0.253 0.000 2.063 171 K HA -0.222 4.100 4.320 0.003 0.000 0.208 171 K C 2.234 178.542 176.600 -0.487 0.000 1.048 171 K CA 1.942 58.039 56.287 -0.317 0.000 0.928 171 K CB -0.180 32.148 32.500 -0.286 0.000 0.713 171 K HN 0.362 nan 8.250 nan 0.000 0.442 172 C N 0.473 119.407 119.300 -0.610 0.000 2.429 172 C HA -0.076 4.386 4.460 0.003 0.000 0.277 172 C C 2.482 177.081 174.990 -0.652 0.000 1.262 172 C CA 0.541 59.079 59.018 -0.800 0.000 1.733 172 C CB -0.704 26.722 27.740 -0.523 0.000 2.010 172 C HN 0.497 nan 8.230 nan 0.000 0.483 173 I N 0.759 121.109 120.570 -0.367 0.000 2.252 173 I HA -0.203 3.969 4.170 0.003 0.000 0.245 173 I C 2.613 178.555 176.117 -0.293 0.000 1.102 173 I CA 1.551 62.701 61.300 -0.251 0.000 1.385 173 I CB -0.483 37.427 38.000 -0.150 0.000 1.064 173 I HN 0.335 nan 8.210 nan 0.000 0.414 174 K N 0.805 121.021 120.400 -0.307 0.000 2.097 174 K HA -0.218 4.103 4.320 0.003 0.000 0.206 174 K C 1.559 178.069 176.600 -0.149 0.000 1.049 174 K CA 1.761 57.900 56.287 -0.247 0.000 0.933 174 K CB 0.005 32.370 32.500 -0.226 0.000 0.717 174 K HN 0.208 nan 8.250 nan 0.000 0.442 175 D N 0.490 120.699 120.400 -0.317 0.000 2.224 175 D HA -0.145 4.496 4.640 0.003 0.000 0.205 175 D C 1.703 177.879 176.300 -0.206 0.000 0.965 175 D CA 0.768 54.595 54.000 -0.289 0.000 0.852 175 D CB -0.014 40.358 40.800 -0.713 0.000 0.947 175 D HN 0.299 nan 8.370 nan 0.000 0.494 176 M N -0.392 119.046 119.600 -0.270 0.000 2.202 176 M HA -0.238 4.243 4.480 0.003 0.000 0.262 176 M C -0.232 176.093 176.300 0.043 0.000 1.063 176 M CA 1.248 56.525 55.300 -0.038 0.000 1.097 176 M CB -0.038 32.548 32.600 -0.023 0.000 1.382 176 M HN -0.020 nan 8.290 nan 0.000 0.413 177 Y N -1.420 118.807 120.300 -0.122 0.000 3.457 177 Y HA -0.124 4.427 4.550 0.002 0.000 0.215 177 Y C 0.775 176.486 175.900 -0.314 0.000 1.435 177 Y CA -0.428 57.579 58.100 -0.154 0.000 1.569 177 Y CB -2.903 35.530 38.460 -0.045 0.000 1.518 177 Y HN 0.468 nan 8.280 nan 0.000 0.580 178 A N 0.000 122.723 122.820 -0.162 0.000 2.254 178 A HA 0.000 4.322 4.320 0.003 0.000 0.244 178 A CA 0.000 51.936 52.037 -0.169 0.000 0.836 178 A CB 0.000 18.706 19.000 -0.489 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486