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 2z15_1_B DATA FIRST_RESID 6 DATA SEQUENCE GSSGMQLEIQ VALNFIISYL YNKLPRRRVN IFGEELERLL KKKYEGHWYP DATA SEQUENCE EKPYKGSGFR CIHIGEKVDP VIEQASKESG LDIDDVRGNL PQDLSVWIDP DATA SEQUENCE FEVSYQIGEK GPVKVLYVDD 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.866 174.900 -0.056 0.000 0.946 6 G CA 0.000 45.172 45.100 0.119 0.000 0.502 7 S N 0.412 116.075 115.700 -0.061 0.000 2.404 7 S HA -0.173 4.297 4.470 -0.001 0.000 0.216 7 S C 2.751 177.267 174.600 -0.140 0.000 1.039 7 S CA 3.378 61.506 58.200 -0.120 0.000 1.062 7 S CB -0.867 62.294 63.200 -0.065 0.000 1.046 7 S HN 1.392 nan 8.310 nan 0.000 0.415 8 S N 0.628 116.282 115.700 -0.076 0.000 2.442 8 S HA 0.040 4.509 4.470 -0.001 0.000 0.236 8 S C 2.000 176.555 174.600 -0.075 0.000 1.007 8 S CA 1.243 59.402 58.200 -0.069 0.000 0.965 8 S CB -1.265 61.919 63.200 -0.028 0.000 0.773 8 S HN 0.651 nan 8.310 nan 0.000 0.504 9 G N 1.896 110.665 108.800 -0.052 0.000 2.414 9 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 9 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 9 G C 1.394 176.242 174.900 -0.087 0.000 1.188 9 G CA 0.918 46.010 45.100 -0.014 0.000 0.783 9 G HN 0.506 nan 8.290 nan 0.000 0.537 10 M N 0.208 119.617 119.600 -0.319 0.000 2.108 10 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 10 M C 2.714 178.771 176.300 -0.405 0.000 1.066 10 M CA 1.743 56.575 55.300 -0.781 0.000 1.107 10 M CB -0.264 31.511 32.600 -1.374 0.000 1.356 10 M HN 0.292 nan 8.290 nan 0.000 0.406 11 Q N 0.050 119.677 119.800 -0.287 0.000 2.084 11 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 11 Q C 2.106 178.016 176.000 -0.150 0.000 0.978 11 Q CA 1.659 57.345 55.803 -0.195 0.000 0.844 11 Q CB -0.456 28.191 28.738 -0.151 0.000 0.898 11 Q HN 0.507 nan 8.270 nan 0.000 0.426 12 L N 1.348 122.483 121.223 -0.146 0.000 2.046 12 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 12 L C 1.775 178.509 176.870 -0.226 0.000 1.077 12 L CA 1.904 56.641 54.840 -0.172 0.000 0.747 12 L CB -0.271 41.678 42.059 -0.182 0.000 0.896 12 L HN 0.069 nan 8.230 nan 0.000 0.432 13 E N -0.401 119.688 120.200 -0.186 0.000 2.110 13 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 13 E C 2.215 178.813 176.600 -0.004 0.000 0.988 13 E CA 1.659 58.000 56.400 -0.098 0.000 0.804 13 E CB -0.208 29.587 29.700 0.158 0.000 0.745 13 E HN 0.553 nan 8.360 nan 0.000 0.458 14 I N 0.791 121.345 120.570 -0.026 0.000 2.179 14 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 14 I C 2.292 178.397 176.117 -0.021 0.000 1.088 14 I CA 0.925 62.215 61.300 -0.017 0.000 1.357 14 I CB -0.247 37.692 38.000 -0.100 0.000 1.051 14 I HN 0.139 nan 8.210 nan 0.000 0.409 15 Q N 0.312 120.082 119.800 -0.050 0.000 2.135 15 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 15 Q C 2.478 178.482 176.000 0.006 0.000 0.981 15 Q CA 1.384 57.170 55.803 -0.028 0.000 0.856 15 Q CB -0.530 28.179 28.738 -0.049 0.000 0.902 15 Q HN 0.410 nan 8.270 nan 0.000 0.425 16 V N 0.915 120.820 119.914 -0.015 0.000 2.358 16 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 16 V C 2.345 178.507 176.094 0.113 0.000 1.047 16 V CA 1.690 64.009 62.300 0.031 0.000 1.035 16 V CB -0.969 30.838 31.823 -0.025 0.000 0.658 16 V HN 0.318 nan 8.190 nan 0.000 0.452 17 A N -0.326 122.564 122.820 0.116 0.000 1.898 17 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 17 A C 2.203 179.900 177.584 0.189 0.000 1.181 17 A CA 1.501 53.645 52.037 0.178 0.000 0.620 17 A CB -0.466 18.632 19.000 0.162 0.000 0.819 17 A HN 0.487 nan 8.150 nan 0.000 0.442 18 L N -0.087 121.204 121.223 0.114 0.000 2.017 18 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 18 L C 2.639 179.595 176.870 0.142 0.000 1.073 18 L CA 1.653 56.554 54.840 0.101 0.000 0.745 18 L CB -0.729 41.359 42.059 0.048 0.000 0.894 18 L HN 0.617 nan 8.230 nan 0.000 0.432 19 N N 0.276 119.061 118.700 0.141 0.000 2.061 19 N HA -0.283 4.457 4.740 -0.001 0.000 0.193 19 N C 2.078 177.690 175.510 0.170 0.000 1.030 19 N CA 1.742 54.880 53.050 0.148 0.000 0.856 19 N CB -0.081 38.476 38.487 0.117 0.000 1.023 19 N HN 0.205 nan 8.380 nan 0.000 0.424 20 F N 1.869 121.851 119.950 0.053 0.000 2.051 20 F HA -0.060 4.466 4.527 -0.001 0.000 0.296 20 F C 2.297 178.171 175.800 0.122 0.000 1.122 20 F CA 1.207 59.229 58.000 0.036 0.000 1.201 20 F CB -0.614 38.380 39.000 -0.011 0.000 0.978 20 F HN -0.005 nan 8.300 nan 0.000 0.472 21 I N 0.553 121.139 120.570 0.026 0.000 2.127 21 I HA -0.344 3.825 4.170 -0.001 0.000 0.241 21 I C 2.281 178.413 176.117 0.025 0.000 1.075 21 I CA 1.899 63.177 61.300 -0.036 0.000 1.334 21 I CB -0.602 37.452 38.000 0.089 0.000 1.040 21 I HN 0.145 nan 8.210 nan 0.000 0.405 22 I N 0.693 121.306 120.570 0.072 0.000 3.001 22 I HA -0.177 3.993 4.170 -0.001 0.000 0.268 22 I C 2.535 178.667 176.117 0.026 0.000 1.267 22 I CA 0.934 62.251 61.300 0.028 0.000 1.472 22 I CB -0.477 37.568 38.000 0.076 0.000 1.089 22 I HN 0.307 nan 8.210 nan 0.000 0.468 23 S N 0.491 116.196 115.700 0.008 0.000 2.442 23 S HA -0.190 4.279 4.470 -0.001 0.000 0.236 23 S C 1.795 176.265 174.600 -0.216 0.000 1.007 23 S CA 0.915 59.068 58.200 -0.078 0.000 0.965 23 S CB -0.664 62.391 63.200 -0.241 0.000 0.773 23 S HN 0.506 nan 8.310 nan 0.000 0.504 24 Y N 1.366 121.562 120.300 -0.174 0.000 2.561 24 Y HA 0.349 4.898 4.550 -0.001 0.000 0.291 24 Y C 1.910 177.716 175.900 -0.156 0.000 1.141 24 Y CA 0.323 58.320 58.100 -0.172 0.000 1.303 24 Y CB -0.171 38.154 38.460 -0.225 0.000 1.015 24 Y HN 0.263 nan 8.280 nan 0.000 0.547 25 L N -2.620 118.560 121.223 -0.072 0.000 2.388 25 L HA 0.079 4.418 4.340 -0.001 0.000 0.209 25 L C 0.071 176.844 176.870 -0.162 0.000 1.061 25 L CA -0.183 54.547 54.840 -0.184 0.000 0.834 25 L CB -0.454 41.386 42.059 -0.365 0.000 1.029 25 L HN -0.070 nan 8.230 nan 0.000 0.473 26 Y N 3.029 123.282 120.300 -0.077 0.000 2.810 26 Y HA -0.107 4.442 4.550 -0.001 0.000 0.332 26 Y C 1.117 176.981 175.900 -0.061 0.000 1.243 26 Y CA 0.363 58.425 58.100 -0.063 0.000 1.537 26 Y CB -0.109 38.318 38.460 -0.056 0.000 1.265 26 Y HN 0.214 nan 8.280 nan 0.000 0.572 27 N N 1.223 120.014 118.700 0.151 0.000 2.828 27 N HA -0.246 4.494 4.740 -0.001 0.000 0.248 27 N C 0.586 176.106 175.510 0.017 0.000 1.044 27 N CA 1.498 54.586 53.050 0.064 0.000 0.851 27 N CB -0.789 37.725 38.487 0.045 0.000 1.136 27 N HN 0.685 nan 8.380 nan 0.000 0.572 28 K N -0.412 119.984 120.400 -0.006 0.000 2.474 28 K HA 0.347 4.666 4.320 -0.001 0.000 0.202 28 K C 0.470 177.041 176.600 -0.049 0.000 1.248 28 K CA 0.427 56.696 56.287 -0.030 0.000 0.946 28 K CB 0.937 33.413 32.500 -0.040 0.000 1.102 28 K HN 0.021 nan 8.250 nan 0.000 0.541 29 L N 1.165 122.346 121.223 -0.070 0.000 2.309 29 L HA 0.463 4.802 4.340 -0.001 0.000 0.261 29 L C -2.504 174.330 176.870 -0.059 0.000 1.021 29 L CA -2.624 52.164 54.840 -0.086 0.000 0.823 29 L CB 1.392 43.361 42.059 -0.151 0.000 1.366 29 L HN -0.234 nan 8.230 nan 0.000 0.423 30 P HA 0.009 nan 4.420 nan 0.000 0.258 30 P C 0.210 177.504 177.300 -0.010 0.000 1.172 30 P CA 0.229 63.316 63.100 -0.022 0.000 0.762 30 P CB 0.533 32.219 31.700 -0.024 0.000 0.764 31 R N 4.722 125.243 120.500 0.035 0.000 2.094 31 R HA -0.237 4.102 4.340 -0.001 0.000 0.239 31 R C 2.113 178.462 176.300 0.081 0.000 1.137 31 R CA 1.741 57.900 56.100 0.098 0.000 0.943 31 R CB -0.225 30.141 30.300 0.110 0.000 0.850 31 R HN 0.307 nan 8.270 nan 0.000 0.433 32 R N -0.096 120.433 120.500 0.048 0.000 2.091 32 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 32 R C 2.303 178.621 176.300 0.030 0.000 1.136 32 R CA 1.948 58.072 56.100 0.040 0.000 0.959 32 R CB -0.113 30.201 30.300 0.023 0.000 0.856 32 R HN 0.113 nan 8.270 nan 0.000 0.437 33 R N -0.359 120.146 120.500 0.007 0.000 2.073 33 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 33 R C 2.163 178.458 176.300 -0.009 0.000 1.134 33 R CA 1.522 57.618 56.100 -0.006 0.000 0.952 33 R CB -0.466 29.812 30.300 -0.038 0.000 0.850 33 R HN 0.095 nan 8.270 nan 0.000 0.433 34 V N 0.916 120.785 119.914 -0.075 0.000 2.427 34 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 34 V C 1.566 177.635 176.094 -0.041 0.000 1.051 34 V CA 2.035 64.222 62.300 -0.189 0.000 1.048 34 V CB -0.621 30.897 31.823 -0.508 0.000 0.666 34 V HN 0.439 nan 8.190 nan 0.000 0.456 35 N N 0.106 118.848 118.700 0.070 0.000 2.142 35 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 35 N C 1.843 177.406 175.510 0.088 0.000 1.023 35 N CA 1.318 54.450 53.050 0.137 0.000 0.852 35 N CB -0.174 38.394 38.487 0.134 0.000 0.998 35 N HN 0.406 nan 8.380 nan 0.000 0.424 36 I N 0.200 120.812 120.570 0.070 0.000 2.315 36 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 36 I C 1.999 178.150 176.117 0.056 0.000 1.117 36 I CA 0.839 62.167 61.300 0.047 0.000 1.404 36 I CB -0.206 37.817 38.000 0.038 0.000 1.071 36 I HN 0.127 nan 8.210 nan 0.000 0.419 37 F N 1.738 121.647 119.950 -0.069 0.000 2.095 37 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 37 F C 2.344 178.098 175.800 -0.077 0.000 1.104 37 F CA 1.856 59.805 58.000 -0.084 0.000 1.232 37 F CB -0.645 38.284 39.000 -0.118 0.000 0.987 37 F HN -0.001 nan 8.300 nan 0.000 0.475 38 G N -0.492 108.356 108.800 0.080 0.000 2.418 38 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 38 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 38 G C 1.478 176.325 174.900 -0.088 0.000 1.158 38 G CA 0.905 46.000 45.100 -0.009 0.000 0.771 38 G HN 0.454 nan 8.290 nan 0.000 0.545 39 E N 0.235 120.404 120.200 -0.052 0.000 2.031 39 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 39 E C 2.558 179.085 176.600 -0.121 0.000 0.994 39 E CA 1.123 57.482 56.400 -0.067 0.000 0.800 39 E CB -0.017 29.662 29.700 -0.035 0.000 0.752 39 E HN 0.345 nan 8.360 nan 0.000 0.447 40 E N 0.590 120.699 120.200 -0.153 0.000 2.072 40 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 40 E C 2.227 178.672 176.600 -0.259 0.000 0.985 40 E CA 0.555 56.844 56.400 -0.186 0.000 0.801 40 E CB -0.271 29.322 29.700 -0.179 0.000 0.750 40 E HN 0.156 nan 8.360 nan 0.000 0.452 41 L N 1.853 122.848 121.223 -0.380 0.000 2.083 41 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 41 L C 2.261 178.960 176.870 -0.284 0.000 1.083 41 L CA 1.868 56.465 54.840 -0.404 0.000 0.752 41 L CB -0.457 41.265 42.059 -0.561 0.000 0.899 41 L HN 0.096 nan 8.230 nan 0.000 0.433 42 E N -0.411 119.654 120.200 -0.225 0.000 2.031 42 E HA -0.308 4.041 4.350 -0.001 0.000 0.193 42 E C 2.444 178.923 176.600 -0.201 0.000 0.994 42 E CA 1.350 57.637 56.400 -0.188 0.000 0.800 42 E CB -0.223 29.398 29.700 -0.132 0.000 0.752 42 E HN 0.511 nan 8.360 nan 0.000 0.447 43 R N 0.316 120.712 120.500 -0.174 0.000 2.081 43 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 43 R C 2.533 178.726 176.300 -0.179 0.000 1.131 43 R CA 1.276 57.282 56.100 -0.156 0.000 0.960 43 R CB -0.235 29.992 30.300 -0.123 0.000 0.856 43 R HN 0.247 nan 8.270 nan 0.000 0.436 44 L N 0.553 121.655 121.223 -0.201 0.000 2.093 44 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 44 L C 2.399 179.102 176.870 -0.279 0.000 1.085 44 L CA 0.990 55.707 54.840 -0.206 0.000 0.755 44 L CB -0.281 41.654 42.059 -0.206 0.000 0.904 44 L HN 0.260 nan 8.230 nan 0.000 0.435 45 L N -0.515 120.484 121.223 -0.372 0.000 2.093 45 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 45 L C 2.594 179.043 176.870 -0.702 0.000 1.085 45 L CA 1.237 55.688 54.840 -0.650 0.000 0.755 45 L CB -0.399 41.271 42.059 -0.648 0.000 0.904 45 L HN 0.214 nan 8.230 nan 0.000 0.435 46 K N 0.085 120.242 120.400 -0.406 0.000 2.097 46 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 46 K C 2.127 178.631 176.600 -0.160 0.000 1.050 46 K CA 1.038 57.160 56.287 -0.276 0.000 0.938 46 K CB -0.054 32.321 32.500 -0.208 0.000 0.718 46 K HN 0.173 nan 8.250 nan 0.000 0.442 47 K N 1.763 122.076 120.400 -0.144 0.000 2.097 47 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 47 K C 2.141 178.740 176.600 -0.002 0.000 1.050 47 K CA 1.276 57.526 56.287 -0.062 0.000 0.938 47 K CB 0.115 32.575 32.500 -0.067 0.000 0.718 47 K HN -0.053 nan 8.250 nan 0.000 0.442 48 K N -0.258 120.111 120.400 -0.052 0.000 2.103 48 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 48 K C 1.639 178.432 176.600 0.321 0.000 1.052 48 K CA 1.136 57.458 56.287 0.058 0.000 0.945 48 K CB -0.051 32.407 32.500 -0.069 0.000 0.722 48 K HN 0.315 nan 8.250 nan 0.000 0.443 49 Y N 0.700 121.052 120.300 0.087 0.000 2.516 49 Y HA -0.044 4.505 4.550 -0.001 0.000 0.291 49 Y C 0.546 176.575 175.900 0.215 0.000 1.131 49 Y CA -0.630 57.585 58.100 0.191 0.000 1.281 49 Y CB 0.189 38.699 38.460 0.083 0.000 1.013 49 Y HN 0.162 nan 8.280 nan 0.000 0.554 50 E N 0.644 121.015 120.200 0.284 0.000 2.480 50 E HA 0.078 4.427 4.350 -0.001 0.000 0.258 50 E C 1.021 177.765 176.600 0.241 0.000 0.984 50 E CA 1.006 57.510 56.400 0.174 0.000 0.930 50 E CB 0.298 30.057 29.700 0.097 0.000 0.936 50 E HN 0.480 nan 8.360 nan 0.000 0.466 51 G N 4.475 113.309 108.800 0.057 0.000 2.184 51 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 51 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 51 G C 0.202 174.825 174.900 -0.461 0.000 0.975 51 G CA 0.686 45.700 45.100 -0.144 0.000 0.642 51 G HN 0.696 nan 8.290 nan 0.000 0.536 52 H N -1.903 117.096 119.070 -0.118 0.000 2.676 52 H HA 0.379 4.934 4.556 -0.001 0.000 0.238 52 H C -0.545 174.586 175.328 -0.328 0.000 1.276 52 H CA -0.518 55.386 56.048 -0.239 0.000 0.983 52 H CB 0.186 29.975 29.762 0.046 0.000 2.000 52 H HN 0.402 nan 8.280 nan 0.000 0.584 53 W N 2.062 122.907 121.300 -0.758 0.000 2.591 53 W HA 0.263 4.922 4.660 -0.001 0.000 0.311 53 W C -1.964 174.185 176.519 -0.617 0.000 1.003 53 W CA -0.762 56.270 57.345 -0.522 0.000 1.332 53 W CB 0.811 30.131 29.460 -0.232 0.000 1.272 53 W HN 0.161 nan 8.180 nan 0.000 0.412 54 Y N 6.712 126.854 120.300 -0.263 0.000 2.721 54 Y HA 0.252 4.801 4.550 -0.001 0.000 0.328 54 Y C -1.313 174.390 175.900 -0.328 0.000 1.003 54 Y CA -2.640 55.328 58.100 -0.220 0.000 1.275 54 Y CB 0.405 38.744 38.460 -0.202 0.000 1.097 54 Y HN 0.178 nan 8.280 nan 0.000 0.514 55 P HA -0.233 nan 4.420 nan 0.000 0.221 55 P C 0.962 178.354 177.300 0.153 0.000 1.145 55 P CA 1.570 64.631 63.100 -0.066 0.000 0.795 55 P CB 0.482 32.216 31.700 0.056 0.000 0.775 56 E N 1.280 121.526 120.200 0.077 0.000 2.358 56 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 56 E C 0.327 176.899 176.600 -0.046 0.000 1.010 56 E CA 0.730 57.160 56.400 0.049 0.000 0.856 56 E CB -0.204 29.517 29.700 0.035 0.000 0.795 56 E HN 0.273 nan 8.360 nan 0.000 0.504 57 K N 0.931 121.230 120.400 -0.169 0.000 2.895 57 K HA 0.268 4.587 4.320 -0.001 0.000 0.191 57 K C -2.437 173.814 176.600 -0.581 0.000 1.117 57 K CA -1.733 54.230 56.287 -0.540 0.000 0.988 57 K CB 1.988 34.051 32.500 -0.728 0.000 1.181 57 K HN -0.201 nan 8.250 nan 0.000 0.598 58 P HA -0.238 nan 4.420 nan 0.000 0.217 58 P C 0.845 178.027 177.300 -0.196 0.000 1.148 58 P CA 1.353 64.323 63.100 -0.216 0.000 0.834 58 P CB -0.051 31.659 31.700 0.016 0.000 0.783 59 Y N -1.077 119.201 120.300 -0.036 0.000 2.457 59 Y HA 0.150 4.700 4.550 -0.001 0.000 0.292 59 Y C 0.920 176.820 175.900 0.000 0.000 1.125 59 Y CA -0.348 57.734 58.100 -0.030 0.000 1.254 59 Y CB -1.211 37.226 38.460 -0.039 0.000 1.012 59 Y HN -0.231 nan 8.280 nan 0.000 0.555 60 K N 1.546 121.745 120.400 -0.336 0.000 2.383 60 K HA 0.316 4.635 4.320 -0.001 0.000 0.286 60 K C 1.024 177.689 176.600 0.109 0.000 1.051 60 K CA 0.773 56.994 56.287 -0.109 0.000 0.974 60 K CB -0.090 32.205 32.500 -0.342 0.000 0.968 60 K HN 0.662 nan 8.250 nan 0.000 0.475 61 G N 2.277 111.181 108.800 0.174 0.000 2.143 61 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.249 61 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.249 61 G C 0.801 175.850 174.900 0.248 0.000 0.981 61 G CA 0.597 45.858 45.100 0.269 0.000 0.665 61 G HN 0.654 nan 8.290 nan 0.000 0.528 62 S N -0.226 115.587 115.700 0.190 0.000 2.353 62 S HA 0.007 4.476 4.470 -0.001 0.000 0.222 62 S C 2.702 177.486 174.600 0.306 0.000 1.035 62 S CA 2.194 60.520 58.200 0.209 0.000 1.025 62 S CB -0.658 62.647 63.200 0.174 0.000 0.902 62 S HN 1.492 nan 8.310 nan 0.000 0.440 63 G N 0.163 109.147 108.800 0.306 0.000 2.440 63 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 63 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 63 G C 1.284 176.350 174.900 0.277 0.000 1.154 63 G CA 0.920 46.216 45.100 0.326 0.000 0.767 63 G HN 0.572 nan 8.290 nan 0.000 0.552 64 F N 1.537 121.569 119.950 0.138 0.000 2.134 64 F HA 0.013 4.539 4.527 -0.001 0.000 0.299 64 F C 2.759 178.601 175.800 0.070 0.000 1.097 64 F CA 1.469 59.529 58.000 0.100 0.000 1.264 64 F CB -0.027 39.033 39.000 0.099 0.000 1.001 64 F HN 0.002 nan 8.300 nan 0.000 0.479 65 R N -0.586 119.935 120.500 0.035 0.000 2.193 65 R HA -0.020 4.319 4.340 -0.001 0.000 0.213 65 R C 0.921 177.188 176.300 -0.055 0.000 1.055 65 R CA 0.463 56.487 56.100 -0.127 0.000 0.995 65 R CB -0.908 29.186 30.300 -0.343 0.000 0.893 65 R HN 0.270 nan 8.270 nan 0.000 0.459 66 C N 1.850 121.101 119.300 -0.081 0.000 2.502 66 C HA 0.017 4.476 4.460 -0.001 0.000 0.404 66 C C 0.620 175.366 174.990 -0.407 0.000 1.409 66 C CA -0.143 58.669 59.018 -0.343 0.000 1.648 66 C CB -0.623 26.793 27.740 -0.540 0.000 2.571 66 C HN 0.299 nan 8.230 nan 0.000 0.601 67 I N 7.463 127.770 120.570 -0.438 0.000 2.328 67 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 67 I C 0.048 175.925 176.117 -0.400 0.000 1.012 67 I CA -0.081 61.042 61.300 -0.293 0.000 1.195 67 I CB 0.318 38.235 38.000 -0.138 0.000 1.350 67 I HN 0.642 nan 8.210 nan 0.000 0.464 68 H N 7.627 126.613 119.070 -0.140 0.000 2.467 68 H HA 0.544 5.099 4.556 -0.001 0.000 0.326 68 H C -0.403 174.876 175.328 -0.082 0.000 1.094 68 H CA -0.421 55.551 56.048 -0.126 0.000 1.253 68 H CB 2.255 31.960 29.762 -0.096 0.000 1.439 68 H HN 0.453 nan 8.280 nan 0.000 0.479 69 I N 3.000 123.598 120.570 0.046 0.000 2.583 69 I HA 0.343 4.512 4.170 -0.001 0.000 0.276 69 I C 0.458 176.575 176.117 -0.000 0.000 1.089 69 I CA -0.224 61.081 61.300 0.008 0.000 1.103 69 I CB 1.428 39.413 38.000 -0.025 0.000 1.209 69 I HN 0.672 nan 8.210 nan 0.000 0.484 70 G N 3.163 111.965 108.800 0.003 0.000 3.111 70 G HA2 0.108 4.067 3.960 -0.001 0.000 0.158 70 G HA3 0.108 4.067 3.960 -0.001 0.000 0.158 70 G C 0.432 175.325 174.900 -0.012 0.000 1.161 70 G CA -0.059 45.038 45.100 -0.007 0.000 1.025 70 G HN 0.355 nan 8.290 nan 0.000 0.619 71 E N 0.116 120.308 120.200 -0.014 0.000 2.097 71 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 71 E C 0.089 176.679 176.600 -0.017 0.000 1.000 71 E CA 0.967 57.358 56.400 -0.016 0.000 0.804 71 E CB -0.006 29.683 29.700 -0.017 0.000 0.740 71 E HN 0.089 nan 8.360 nan 0.000 0.454 72 K N 0.751 121.138 120.400 -0.022 0.000 2.159 72 K HA 0.304 4.623 4.320 -0.001 0.000 0.266 72 K C -0.637 175.961 176.600 -0.003 0.000 0.975 72 K CA -0.604 55.671 56.287 -0.020 0.000 0.865 72 K CB 2.097 34.573 32.500 -0.040 0.000 1.087 72 K HN -0.004 nan 8.250 nan 0.000 0.446 73 V N 2.304 122.219 119.914 0.002 0.000 2.540 73 V HA 0.207 4.327 4.120 -0.001 0.000 0.302 73 V C -0.518 175.582 176.094 0.009 0.000 1.035 73 V CA -0.875 61.432 62.300 0.011 0.000 0.873 73 V CB 1.799 33.624 31.823 0.004 0.000 0.992 73 V HN 0.746 nan 8.190 nan 0.000 0.428 74 D N 8.057 128.464 120.400 0.012 0.000 2.493 74 D HA 0.096 4.736 4.640 -0.001 0.000 0.240 74 D C -1.426 174.857 176.300 -0.029 0.000 1.142 74 D CA -0.879 53.113 54.000 -0.013 0.000 0.872 74 D CB 2.048 42.824 40.800 -0.040 0.000 1.173 74 D HN 0.494 nan 8.370 nan 0.000 0.467 75 P HA -0.174 nan 4.420 nan 0.000 0.219 75 P C 1.570 178.834 177.300 -0.059 0.000 1.146 75 P CA 1.021 64.097 63.100 -0.039 0.000 0.808 75 P CB -0.056 31.623 31.700 -0.036 0.000 0.779 76 V N -3.088 116.773 119.914 -0.087 0.000 2.515 76 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 76 V C 2.322 178.335 176.094 -0.135 0.000 1.058 76 V CA 1.357 63.581 62.300 -0.127 0.000 1.064 76 V CB -1.447 30.274 31.823 -0.169 0.000 0.675 76 V HN -0.084 nan 8.190 nan 0.000 0.461 77 I N 0.908 121.431 120.570 -0.080 0.000 2.233 77 I HA -0.106 4.063 4.170 -0.001 0.000 0.243 77 I C 2.757 178.896 176.117 0.036 0.000 1.093 77 I CA 1.660 62.949 61.300 -0.017 0.000 1.380 77 I CB -1.260 36.767 38.000 0.045 0.000 1.067 77 I HN 0.432 nan 8.210 nan 0.000 0.413 78 E N 0.562 120.769 120.200 0.012 0.000 2.058 78 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 78 E C 2.194 178.799 176.600 0.008 0.000 0.997 78 E CA 1.297 57.708 56.400 0.019 0.000 0.801 78 E CB -0.115 29.585 29.700 0.001 0.000 0.746 78 E HN 0.559 nan 8.360 nan 0.000 0.450 79 Q N 0.204 119.987 119.800 -0.030 0.000 2.050 79 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 79 Q C 2.272 178.237 176.000 -0.058 0.000 0.980 79 Q CA 1.345 57.121 55.803 -0.045 0.000 0.840 79 Q CB -0.201 28.495 28.738 -0.069 0.000 0.898 79 Q HN 0.250 nan 8.270 nan 0.000 0.424 80 A N 0.655 123.400 122.820 -0.124 0.000 1.908 80 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 80 A C 2.263 179.877 177.584 0.051 0.000 1.181 80 A CA 1.882 53.781 52.037 -0.230 0.000 0.627 80 A CB -0.590 17.968 19.000 -0.736 0.000 0.818 80 A HN 0.286 nan 8.150 nan 0.000 0.445 81 S N -0.104 115.726 115.700 0.217 0.000 2.356 81 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 81 S C 1.905 176.571 174.600 0.109 0.000 1.032 81 S CA 1.653 60.007 58.200 0.257 0.000 1.005 81 S CB -0.269 63.028 63.200 0.162 0.000 0.867 81 S HN 0.649 nan 8.310 nan 0.000 0.449 82 K N 0.997 121.429 120.400 0.054 0.000 2.211 82 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 82 K C 1.678 178.287 176.600 0.015 0.000 1.050 82 K CA 1.025 57.325 56.287 0.023 0.000 0.945 82 K CB -0.061 32.443 32.500 0.007 0.000 0.732 82 K HN 0.465 nan 8.250 nan 0.000 0.451 83 E N -0.103 120.104 120.200 0.011 0.000 2.479 83 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 83 E C 1.304 177.911 176.600 0.013 0.000 1.049 83 E CA 0.600 56.998 56.400 -0.003 0.000 0.870 83 E CB 0.501 30.182 29.700 -0.032 0.000 0.944 83 E HN 0.248 nan 8.360 nan 0.000 0.492 84 S N -1.367 114.363 115.700 0.050 0.000 2.520 84 S HA 0.289 4.758 4.470 -0.001 0.000 0.219 84 S C 1.592 176.217 174.600 0.043 0.000 1.028 84 S CA 0.257 58.497 58.200 0.067 0.000 0.921 84 S CB 0.921 64.219 63.200 0.164 0.000 0.844 84 S HN 0.265 nan 8.310 nan 0.000 0.495 85 G N 1.219 110.038 108.800 0.031 0.000 2.175 85 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 85 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 85 G C -0.140 174.754 174.900 -0.010 0.000 0.982 85 G CA 0.075 45.179 45.100 0.007 0.000 0.641 85 G HN 0.509 nan 8.290 nan 0.000 0.527 86 L N 1.740 122.959 121.223 -0.007 0.000 2.281 86 L HA 0.325 4.664 4.340 -0.001 0.000 0.285 86 L C 0.353 177.190 176.870 -0.056 0.000 1.074 86 L CA -0.771 54.027 54.840 -0.071 0.000 0.817 86 L CB 1.040 42.990 42.059 -0.180 0.000 1.168 86 L HN 0.162 nan 8.230 nan 0.000 0.434 87 D N 2.941 123.303 120.400 -0.064 0.000 2.434 87 D HA -0.076 4.563 4.640 -0.001 0.000 0.252 87 D C 1.037 177.301 176.300 -0.060 0.000 1.185 87 D CA -0.078 53.893 54.000 -0.049 0.000 0.886 87 D CB 1.148 41.920 40.800 -0.048 0.000 1.148 87 D HN 0.448 nan 8.370 nan 0.000 0.483 88 I N 4.452 125.001 120.570 -0.034 0.000 2.185 88 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 88 I C 1.478 177.566 176.117 -0.049 0.000 1.088 88 I CA 1.664 62.946 61.300 -0.030 0.000 1.347 88 I CB -0.085 37.910 38.000 -0.008 0.000 1.041 88 I HN 0.420 nan 8.210 nan 0.000 0.415 89 D N 0.405 120.778 120.400 -0.044 0.000 2.178 89 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 89 D C 1.747 178.009 176.300 -0.063 0.000 0.980 89 D CA 1.372 55.344 54.000 -0.046 0.000 0.842 89 D CB -0.316 40.463 40.800 -0.036 0.000 0.948 89 D HN 0.466 nan 8.370 nan 0.000 0.472 90 D N 0.166 120.519 120.400 -0.078 0.000 2.149 90 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 90 D C 2.341 178.562 176.300 -0.132 0.000 0.972 90 D CA 0.305 54.247 54.000 -0.097 0.000 0.835 90 D CB 0.062 40.799 40.800 -0.106 0.000 0.966 90 D HN 0.066 nan 8.370 nan 0.000 0.476 91 V N 1.325 121.141 119.914 -0.162 0.000 2.270 91 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 91 V C 2.461 178.468 176.094 -0.146 0.000 1.043 91 V CA 1.558 63.728 62.300 -0.216 0.000 1.014 91 V CB -0.377 31.300 31.823 -0.244 0.000 0.645 91 V HN 0.116 nan 8.190 nan 0.000 0.447 92 R N 0.363 120.803 120.500 -0.100 0.000 2.096 92 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 92 R C 2.389 178.639 176.300 -0.084 0.000 1.127 92 R CA 1.428 57.480 56.100 -0.080 0.000 0.968 92 R CB -0.753 29.515 30.300 -0.053 0.000 0.861 92 R HN 0.589 nan 8.270 nan 0.000 0.440 93 G N 0.431 109.184 108.800 -0.078 0.000 2.448 93 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 93 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 93 G C 0.984 175.842 174.900 -0.070 0.000 1.135 93 G CA 0.372 45.433 45.100 -0.065 0.000 0.784 93 G HN 0.313 nan 8.290 nan 0.000 0.543 94 N N -0.694 117.954 118.700 -0.086 0.000 2.373 94 N HA 0.236 4.975 4.740 -0.001 0.000 0.181 94 N C 0.456 175.908 175.510 -0.096 0.000 1.082 94 N CA -0.209 52.801 53.050 -0.066 0.000 0.885 94 N CB 0.313 38.760 38.487 -0.068 0.000 0.977 94 N HN 0.215 nan 8.380 nan 0.000 0.462 95 L N 1.454 122.567 121.223 -0.184 0.000 2.399 95 L HA 0.390 4.730 4.340 -0.001 0.000 0.265 95 L C -1.892 174.761 176.870 -0.362 0.000 1.089 95 L CA -2.029 52.586 54.840 -0.376 0.000 0.802 95 L CB 0.517 42.395 42.059 -0.302 0.000 1.180 95 L HN -0.042 nan 8.230 nan 0.000 0.454 96 P HA -0.007 nan 4.420 nan 0.000 0.271 96 P C -1.077 176.135 177.300 -0.146 0.000 1.216 96 P CA -0.393 62.537 63.100 -0.283 0.000 0.776 96 P CB 0.709 32.229 31.700 -0.299 0.000 0.881 97 Q N 2.090 121.849 119.800 -0.068 0.000 2.286 97 Q HA -0.043 4.296 4.340 -0.001 0.000 0.290 97 Q C -0.276 175.720 176.000 -0.006 0.000 1.049 97 Q CA 0.401 56.184 55.803 -0.033 0.000 0.923 97 Q CB -0.317 28.415 28.738 -0.011 0.000 1.183 97 Q HN 0.387 nan 8.270 nan 0.000 0.383 98 D N 1.957 122.354 120.400 -0.004 0.000 2.812 98 D HA -0.215 4.424 4.640 -0.001 0.000 0.237 98 D C -1.030 175.294 176.300 0.040 0.000 1.162 98 D CA 0.607 54.620 54.000 0.021 0.000 0.740 98 D CB -0.921 39.900 40.800 0.034 0.000 1.000 98 D HN 0.368 nan 8.370 nan 0.000 0.416 99 L N 0.145 121.377 121.223 0.015 0.000 2.312 99 L HA 0.496 4.835 4.340 -0.001 0.000 0.281 99 L C -0.142 176.722 176.870 -0.009 0.000 1.070 99 L CA 0.158 55.015 54.840 0.028 0.000 0.805 99 L CB 1.854 43.899 42.059 -0.023 0.000 1.174 99 L HN 0.005 nan 8.230 nan 0.000 0.434 100 S N 3.327 118.986 115.700 -0.068 0.000 2.557 100 S HA 0.743 5.212 4.470 -0.001 0.000 0.291 100 S C -1.200 173.110 174.600 -0.483 0.000 1.116 100 S CA -0.543 57.407 58.200 -0.416 0.000 0.992 100 S CB 1.789 64.610 63.200 -0.632 0.000 1.028 100 S HN 0.411 nan 8.310 nan 0.000 0.484 101 V N 3.937 123.538 119.914 -0.523 0.000 2.483 101 V HA 0.456 4.575 4.120 -0.001 0.000 0.297 101 V C -0.951 174.941 176.094 -0.335 0.000 1.027 101 V CA -0.683 61.487 62.300 -0.216 0.000 0.855 101 V CB 1.303 33.144 31.823 0.031 0.000 0.995 101 V HN 0.816 nan 8.190 nan 0.000 0.424 102 W N 5.556 126.906 121.300 0.083 0.000 2.391 102 W HA 0.619 5.278 4.660 -0.001 0.000 0.311 102 W C -0.527 176.056 176.519 0.107 0.000 1.087 102 W CA -0.720 56.661 57.345 0.060 0.000 1.209 102 W CB 1.674 31.160 29.460 0.043 0.000 1.273 102 W HN 0.422 nan 8.180 nan 0.000 0.482 103 I N 4.688 125.428 120.570 0.282 0.000 2.437 103 I HA 0.158 4.327 4.170 -0.001 0.000 0.279 103 I C -0.350 175.903 176.117 0.226 0.000 1.028 103 I CA -0.257 61.227 61.300 0.306 0.000 1.142 103 I CB 0.923 39.169 38.000 0.411 0.000 1.266 103 I HN 0.172 nan 8.210 nan 0.000 0.461 104 D N 6.896 127.385 120.400 0.149 0.000 2.493 104 D HA 0.415 5.054 4.640 -0.001 0.000 0.239 104 D C -2.680 173.438 176.300 -0.303 0.000 1.049 104 D CA -1.689 52.198 54.000 -0.189 0.000 1.008 104 D CB 1.802 42.548 40.800 -0.091 0.000 1.398 104 D HN 0.061 nan 8.370 nan 0.000 0.513 105 P HA 0.058 nan 4.420 nan 0.000 0.264 105 P C -0.177 176.973 177.300 -0.249 0.000 1.193 105 P CA 0.329 62.983 63.100 -0.743 0.000 0.763 105 P CB -0.111 30.989 31.700 -0.999 0.000 0.810 106 F N -0.113 119.982 119.950 0.240 0.000 2.871 106 F HA -0.249 4.277 4.527 -0.001 0.000 0.326 106 F C 0.584 176.494 175.800 0.184 0.000 0.675 106 F CA 0.976 59.121 58.000 0.242 0.000 1.188 106 F CB -1.577 37.467 39.000 0.073 0.000 1.567 106 F HN 0.349 nan 8.300 nan 0.000 0.325 107 E N 0.090 120.525 120.200 0.392 0.000 2.378 107 E HA 0.619 4.968 4.350 -0.001 0.000 0.283 107 E C -1.695 175.118 176.600 0.355 0.000 0.979 107 E CA -0.738 55.855 56.400 0.320 0.000 0.795 107 E CB 2.280 32.075 29.700 0.159 0.000 1.221 107 E HN -0.053 nan 8.360 nan 0.000 0.428 108 V N 3.172 123.307 119.914 0.368 0.000 2.483 108 V HA 0.564 4.683 4.120 -0.001 0.000 0.297 108 V C -0.436 175.817 176.094 0.266 0.000 1.027 108 V CA -0.394 62.096 62.300 0.317 0.000 0.855 108 V CB 1.395 33.400 31.823 0.302 0.000 0.995 108 V HN 0.726 nan 8.190 nan 0.000 0.424 109 S N 4.466 120.350 115.700 0.306 0.000 2.667 109 S HA 0.975 5.445 4.470 -0.001 0.000 0.292 109 S C -1.101 173.787 174.600 0.480 0.000 1.126 109 S CA -0.746 57.631 58.200 0.295 0.000 0.881 109 S CB 2.550 65.861 63.200 0.186 0.000 1.132 109 S HN 1.083 nan 8.310 nan 0.000 0.492 110 Y N -1.495 118.969 120.300 0.272 0.000 2.670 110 Y HA 0.774 5.323 4.550 -0.001 0.000 0.334 110 Y C -1.249 174.856 175.900 0.342 0.000 1.185 110 Y CA -0.989 57.258 58.100 0.245 0.000 1.053 110 Y CB 1.223 39.680 38.460 -0.004 0.000 1.298 110 Y HN 0.889 nan 8.280 nan 0.000 0.459 111 Q N 1.818 121.841 119.800 0.372 0.000 2.268 111 Q HA 0.569 4.908 4.340 -0.001 0.000 0.266 111 Q C -2.159 174.012 176.000 0.284 0.000 1.006 111 Q CA -0.662 55.309 55.803 0.281 0.000 0.824 111 Q CB 2.291 31.275 28.738 0.410 0.000 1.306 111 Q HN 0.882 nan 8.270 nan 0.000 0.424 112 I N 3.576 124.302 120.570 0.260 0.000 2.328 112 I HA 0.633 4.802 4.170 -0.001 0.000 0.287 112 I C 0.270 176.470 176.117 0.139 0.000 1.012 112 I CA -0.069 61.357 61.300 0.210 0.000 1.195 112 I CB 1.451 39.599 38.000 0.247 0.000 1.350 112 I HN 0.867 nan 8.210 nan 0.000 0.464 113 G N 4.427 113.292 108.800 0.108 0.000 2.650 113 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.686 113 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.686 113 G C 0.084 175.040 174.900 0.094 0.000 1.205 113 G CA -0.655 44.495 45.100 0.084 0.000 0.781 113 G HN 0.665 nan 8.290 nan 0.000 0.648 114 E N 0.400 120.645 120.200 0.075 0.000 2.031 114 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 114 E C 1.895 178.546 176.600 0.085 0.000 0.994 114 E CA 1.505 57.952 56.400 0.079 0.000 0.800 114 E CB -0.004 29.728 29.700 0.053 0.000 0.752 114 E HN 0.534 nan 8.360 nan 0.000 0.447 115 K N 0.793 121.232 120.400 0.066 0.000 2.446 115 K HA 0.142 4.462 4.320 -0.001 0.000 0.203 115 K C 0.469 177.104 176.600 0.058 0.000 1.027 115 K CA -0.263 56.058 56.287 0.057 0.000 1.166 115 K CB 0.939 33.463 32.500 0.040 0.000 0.869 115 K HN -0.000 nan 8.250 nan 0.000 0.504 116 G N 3.382 112.228 108.800 0.077 0.000 2.527 116 G HA2 0.128 4.087 3.960 -0.001 0.000 0.248 116 G HA3 0.128 4.087 3.960 -0.001 0.000 0.248 116 G C -2.269 172.668 174.900 0.061 0.000 1.231 116 G CA -0.910 44.234 45.100 0.074 0.000 0.838 116 G HN -0.039 nan 8.290 nan 0.000 0.570 117 P HA 0.167 nan 4.420 nan 0.000 0.274 117 P C -0.430 176.849 177.300 -0.035 0.000 1.237 117 P CA -0.313 62.783 63.100 -0.006 0.000 0.793 117 P CB 1.351 33.040 31.700 -0.018 0.000 0.977 118 V N 3.492 123.363 119.914 -0.071 0.000 2.364 118 V HA 0.185 4.304 4.120 -0.001 0.000 0.272 118 V C 0.693 176.668 176.094 -0.198 0.000 1.036 118 V CA -0.235 61.996 62.300 -0.114 0.000 0.880 118 V CB 0.419 32.140 31.823 -0.171 0.000 0.991 118 V HN 0.448 nan 8.190 nan 0.000 0.460 119 K N 3.755 123.921 120.400 -0.390 0.000 2.138 119 K HA 0.602 4.922 4.320 -0.001 0.000 0.263 119 K C -0.649 175.779 176.600 -0.288 0.000 0.965 119 K CA -0.653 55.392 56.287 -0.404 0.000 0.868 119 K CB 2.390 34.513 32.500 -0.629 0.000 1.083 119 K HN 0.367 nan 8.250 nan 0.000 0.443 120 V N 4.487 124.338 119.914 -0.105 0.000 2.439 120 V HA 0.223 4.342 4.120 -0.001 0.000 0.282 120 V C 1.420 177.559 176.094 0.074 0.000 1.039 120 V CA -0.305 61.995 62.300 -0.001 0.000 0.913 120 V CB 1.194 33.013 31.823 -0.007 0.000 0.983 120 V HN 0.661 nan 8.190 nan 0.000 0.460 121 L N 3.693 125.002 121.223 0.143 0.000 2.362 121 L HA 0.313 4.653 4.340 -0.001 0.000 0.204 121 L C -0.017 176.981 176.870 0.214 0.000 1.060 121 L CA 0.571 55.511 54.840 0.166 0.000 0.827 121 L CB 0.391 42.529 42.059 0.133 0.000 1.027 121 L HN 0.664 nan 8.230 nan 0.000 0.474 122 Y N -0.642 119.714 120.300 0.093 0.000 2.492 122 Y HA 0.557 5.107 4.550 -0.001 0.000 0.346 122 Y C -1.228 174.735 175.900 0.106 0.000 0.997 122 Y CA -1.235 56.924 58.100 0.099 0.000 1.025 122 Y CB 1.988 40.516 38.460 0.112 0.000 1.263 122 Y HN -0.347 nan 8.280 nan 0.000 0.454 123 V N 6.972 126.447 119.914 -0.732 0.000 2.841 123 V HA 0.454 4.573 4.120 -0.001 0.000 0.258 123 V C -2.067 173.691 176.094 -0.559 0.000 0.973 123 V CA -0.028 61.963 62.300 -0.515 0.000 0.921 123 V CB 0.666 32.382 31.823 -0.179 0.000 1.053 123 V HN 0.971 nan 8.190 nan 0.000 0.498 124 D N 2.765 122.770 120.400 -0.658 0.000 2.639 124 D HA 0.405 5.045 4.640 -0.001 0.000 0.271 124 D C -1.482 174.905 176.300 0.145 0.000 1.254 124 D CA -0.160 53.706 54.000 -0.225 0.000 0.810 124 D CB 3.107 43.802 40.800 -0.174 0.000 1.351 124 D HN 0.667 nan 8.370 nan 0.000 0.427 125 D N 0.000 120.497 120.400 0.162 0.000 6.856 125 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 125 D CA 0.000 54.172 54.000 0.286 0.000 0.868 125 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683