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 2vnv_1_A DATA FIRST_RESID 9 DATA SEQUENCE RAGEFSIPPN TDFRAIFFAN AAEQQHIKLF IGDSQEPAAY HKLTTRDGPR DATA SEQUENCE EATLNSGNGK IRFEVSVNGK PSATDARLAP INGKKSDGSP FTVNFGIVVS DATA SEQUENCE EDGHDSDYND GIVVLQWPIG 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.325 176.300 0.041 0.000 0.893 9 R CA 0.000 56.123 56.100 0.039 0.000 0.921 9 R CB 0.000 30.320 30.300 0.033 0.000 0.687 10 A N 0.714 123.512 122.820 -0.037 0.000 2.247 10 A HA 0.861 5.180 4.320 -0.002 0.000 0.313 10 A C 0.169 177.574 177.584 -0.299 0.000 1.109 10 A CA 0.243 52.200 52.037 -0.132 0.000 0.890 10 A CB 1.165 20.064 19.000 -0.167 0.000 1.239 10 A HN 0.280 nan 8.150 nan 0.000 0.506 11 G N -1.069 107.248 108.800 -0.806 0.000 2.619 11 G HA2 0.613 4.572 3.960 -0.002 0.000 0.305 11 G HA3 0.613 4.572 3.960 -0.002 0.000 0.305 11 G C -1.668 172.467 174.900 -1.274 0.000 1.330 11 G CA -0.000 44.534 45.100 -0.943 0.000 0.789 11 G HN 1.117 nan 8.290 nan 0.000 0.487 12 E N -0.736 119.013 120.200 -0.752 0.000 2.407 12 E HA 0.569 4.917 4.350 -0.002 0.000 0.279 12 E C -1.973 174.461 176.600 -0.277 0.000 1.012 12 E CA -0.806 55.358 56.400 -0.393 0.000 0.800 12 E CB 1.439 31.010 29.700 -0.215 0.000 1.276 12 E HN 0.277 nan 8.360 nan 0.000 0.452 13 F N 0.491 120.514 119.950 0.123 0.000 2.432 13 F HA 0.506 5.032 4.527 -0.002 0.000 0.329 13 F C 0.411 176.186 175.800 -0.042 0.000 1.076 13 F CA -0.583 57.449 58.000 0.053 0.000 1.018 13 F CB 2.122 41.122 39.000 -0.001 0.000 1.201 13 F HN 0.291 nan 8.300 nan 0.000 0.489 14 S N 3.528 119.317 115.700 0.149 0.000 2.718 14 S HA 0.594 5.063 4.470 -0.002 0.000 0.294 14 S C -0.478 174.141 174.600 0.031 0.000 1.157 14 S CA -0.629 57.599 58.200 0.047 0.000 1.121 14 S CB 0.373 63.593 63.200 0.033 0.000 1.015 14 S HN 0.539 nan 8.310 nan 0.000 0.479 15 I N -0.579 119.941 120.570 -0.082 0.000 3.237 15 I HA 0.763 4.932 4.170 -0.002 0.000 0.308 15 I C -2.986 173.063 176.117 -0.113 0.000 1.093 15 I CA -3.350 57.863 61.300 -0.145 0.000 1.001 15 I CB 0.809 38.468 38.000 -0.568 0.000 1.245 15 I HN 0.141 nan 8.210 nan 0.000 0.485 16 P HA 0.231 nan 4.420 nan 0.000 0.265 16 P C -2.508 174.755 177.300 -0.062 0.000 1.193 16 P CA -0.489 62.593 63.100 -0.031 0.000 0.765 16 P CB -0.246 31.468 31.700 0.024 0.000 0.823 17 P HA -0.107 nan 4.420 nan 0.000 0.268 17 P C 0.390 177.685 177.300 -0.009 0.000 1.208 17 P CA 0.391 63.480 63.100 -0.018 0.000 0.777 17 P CB 0.135 31.835 31.700 -0.001 0.000 0.875 18 N N -0.702 117.999 118.700 0.002 0.000 2.727 18 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 18 N C -1.121 174.401 175.510 0.020 0.000 1.048 18 N CA 0.348 53.408 53.050 0.016 0.000 0.714 18 N CB -0.850 37.647 38.487 0.017 0.000 0.959 18 N HN 0.343 nan 8.380 nan 0.000 0.544 19 T N 1.431 115.989 114.554 0.007 0.000 2.756 19 T HA 0.202 4.551 4.350 -0.002 0.000 0.290 19 T C -0.498 174.256 174.700 0.091 0.000 0.985 19 T CA -0.577 61.528 62.100 0.008 0.000 0.955 19 T CB 1.269 70.047 68.868 -0.149 0.000 0.930 19 T HN 0.072 nan 8.240 nan 0.000 0.451 20 D N 3.378 123.832 120.400 0.090 0.000 2.424 20 D HA 0.381 5.020 4.640 -0.002 0.000 0.244 20 D C -0.071 176.338 176.300 0.181 0.000 1.134 20 D CA 0.296 54.340 54.000 0.073 0.000 0.881 20 D CB 0.567 41.381 40.800 0.023 0.000 1.191 20 D HN 0.532 nan 8.370 nan 0.000 0.445 21 F N -1.152 118.793 119.950 -0.009 0.000 2.645 21 F HA 0.546 5.072 4.527 -0.001 0.000 0.310 21 F C -0.468 175.359 175.800 0.045 0.000 1.102 21 F CA -1.433 56.589 58.000 0.037 0.000 0.952 21 F CB 1.308 40.274 39.000 -0.057 0.000 1.326 21 F HN 0.137 nan 8.300 nan 0.000 0.456 22 R N 2.046 122.640 120.500 0.156 0.000 2.758 22 R HA 0.952 5.291 4.340 -0.002 0.000 0.265 22 R C -1.534 174.899 176.300 0.221 0.000 1.016 22 R CA -1.005 55.132 56.100 0.062 0.000 1.040 22 R CB 1.724 32.065 30.300 0.068 0.000 1.152 22 R HN 1.068 nan 8.270 nan 0.000 0.503 23 A N 2.514 125.425 122.820 0.152 0.000 2.381 23 A HA 0.539 4.858 4.320 -0.002 0.000 0.299 23 A C -0.704 176.911 177.584 0.051 0.000 1.049 23 A CA -0.958 51.132 52.037 0.088 0.000 0.715 23 A CB 1.257 20.297 19.000 0.068 0.000 1.222 23 A HN 0.651 nan 8.150 nan 0.000 0.428 24 I N 2.195 122.752 120.570 -0.022 0.000 2.404 24 I HA 0.443 4.612 4.170 -0.002 0.000 0.293 24 I C -1.210 174.932 176.117 0.042 0.000 0.992 24 I CA -0.216 61.158 61.300 0.124 0.000 1.149 24 I CB 1.402 39.505 38.000 0.173 0.000 1.315 24 I HN 0.585 nan 8.210 nan 0.000 0.446 25 F N 6.726 126.783 119.950 0.179 0.000 2.495 25 F HA 0.636 5.164 4.527 0.001 0.000 0.327 25 F C -0.058 175.892 175.800 0.250 0.000 1.103 25 F CA -0.744 57.340 58.000 0.139 0.000 0.949 25 F CB 1.721 40.758 39.000 0.061 0.000 1.142 25 F HN 0.367 nan 8.300 nan 0.000 0.457 26 F N 0.522 120.568 119.950 0.161 0.000 2.741 26 F HA 0.929 5.455 4.527 -0.003 0.000 0.313 26 F C -1.531 174.316 175.800 0.080 0.000 1.153 26 F CA -1.530 56.525 58.000 0.091 0.000 0.931 26 F CB 1.100 40.130 39.000 0.050 0.000 1.335 26 F HN 0.579 nan 8.300 nan 0.000 0.460 27 A N 1.115 124.035 122.820 0.167 0.000 2.454 27 A HA 0.740 5.059 4.320 -0.002 0.000 0.302 27 A C -1.622 176.028 177.584 0.109 0.000 1.079 27 A CA -0.928 51.135 52.037 0.044 0.000 0.731 27 A CB 1.476 20.505 19.000 0.048 0.000 1.299 27 A HN 0.759 nan 8.150 nan 0.000 0.413 28 N N 0.741 119.470 118.700 0.048 0.000 2.841 28 N HA 0.555 5.294 4.740 -0.002 0.000 0.257 28 N C -0.989 174.530 175.510 0.014 0.000 1.396 28 N CA 0.221 53.306 53.050 0.059 0.000 0.823 28 N CB 1.485 40.013 38.487 0.068 0.000 1.162 28 N HN 0.976 nan 8.380 nan 0.000 0.503 29 A N -0.386 122.436 122.820 0.005 0.000 2.594 29 A HA 0.704 5.023 4.320 -0.002 0.000 0.296 29 A C 0.117 177.679 177.584 -0.036 0.000 1.061 29 A CA -0.371 51.646 52.037 -0.033 0.000 0.689 29 A CB 0.673 19.650 19.000 -0.039 0.000 1.280 29 A HN 0.292 nan 8.150 nan 0.000 0.406 30 A N 0.379 123.155 122.820 -0.073 0.000 1.935 30 A HA 0.311 4.630 4.320 -0.002 0.000 0.214 30 A C 0.732 178.281 177.584 -0.058 0.000 1.178 30 A CA 0.914 52.915 52.037 -0.061 0.000 0.640 30 A CB -0.193 18.763 19.000 -0.073 0.000 0.825 30 A HN 0.706 nan 8.150 nan 0.000 0.447 31 E N 1.204 121.347 120.200 -0.096 0.000 2.343 31 E HA 0.191 4.540 4.350 -0.002 0.000 0.269 31 E C -0.483 176.126 176.600 0.014 0.000 1.047 31 E CA -0.237 56.137 56.400 -0.043 0.000 0.874 31 E CB 0.413 30.064 29.700 -0.081 0.000 1.033 31 E HN 0.420 nan 8.360 nan 0.000 0.409 32 Q N 1.946 121.782 119.800 0.061 0.000 2.271 32 Q HA -0.003 4.336 4.340 -0.002 0.000 0.273 32 Q C -0.304 175.790 176.000 0.158 0.000 1.051 32 Q CA 0.135 55.980 55.803 0.070 0.000 0.901 32 Q CB 0.564 29.338 28.738 0.059 0.000 1.174 32 Q HN 0.125 nan 8.270 nan 0.000 0.385 33 Q N 2.752 122.615 119.800 0.105 0.000 2.349 33 Q HA 0.160 4.499 4.340 -0.002 0.000 0.254 33 Q C -0.870 175.247 176.000 0.194 0.000 0.980 33 Q CA -0.255 55.650 55.803 0.170 0.000 0.924 33 Q CB 0.574 29.377 28.738 0.108 0.000 1.209 33 Q HN 0.442 nan 8.270 nan 0.000 0.445 34 H N 2.428 121.604 119.070 0.177 0.000 2.911 34 H HA 0.344 4.899 4.556 -0.002 0.000 0.273 34 H C -0.184 175.323 175.328 0.298 0.000 1.157 34 H CA -0.070 56.156 56.048 0.297 0.000 1.402 34 H CB 0.045 29.983 29.762 0.292 0.000 1.463 34 H HN 0.400 nan 8.280 nan 0.000 0.475 35 I N 3.807 124.632 120.570 0.425 0.000 2.355 35 I HA 0.293 4.462 4.170 -0.002 0.000 0.288 35 I C -0.195 176.186 176.117 0.439 0.000 0.999 35 I CA -0.618 60.937 61.300 0.425 0.000 1.163 35 I CB 1.069 39.372 38.000 0.505 0.000 1.316 35 I HN 0.333 nan 8.210 nan 0.000 0.454 36 K N 7.097 127.695 120.400 0.331 0.000 2.270 36 K HA 0.710 5.029 4.320 -0.002 0.000 0.255 36 K C -1.187 175.524 176.600 0.184 0.000 0.936 36 K CA -0.702 55.653 56.287 0.113 0.000 0.809 36 K CB 2.732 35.151 32.500 -0.136 0.000 1.131 36 K HN 0.458 nan 8.250 nan 0.000 0.427 37 L N 3.530 124.791 121.223 0.064 0.000 2.329 37 L HA 0.569 4.908 4.340 -0.002 0.000 0.279 37 L C -0.958 175.831 176.870 -0.135 0.000 1.014 37 L CA -0.862 54.085 54.840 0.178 0.000 0.814 37 L CB 0.831 43.099 42.059 0.349 0.000 1.257 37 L HN 0.496 nan 8.230 nan 0.000 0.424 38 F N 2.823 122.876 119.950 0.172 0.000 2.532 38 F HA 0.527 5.053 4.527 -0.001 0.000 0.321 38 F C -0.015 175.854 175.800 0.115 0.000 1.089 38 F CA -0.890 57.175 58.000 0.109 0.000 0.926 38 F CB 2.057 41.089 39.000 0.052 0.000 1.168 38 F HN 0.107 nan 8.300 nan 0.000 0.459 39 I N 2.444 123.177 120.570 0.271 0.000 2.336 39 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 39 I C 0.833 177.036 176.117 0.143 0.000 0.991 39 I CA -0.228 61.188 61.300 0.193 0.000 1.227 39 I CB 0.479 38.578 38.000 0.164 0.000 1.366 39 I HN 0.841 nan 8.210 nan 0.000 0.466 40 G N 7.230 116.089 108.800 0.098 0.000 2.611 40 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.301 40 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.301 40 G C 0.484 175.408 174.900 0.041 0.000 1.233 40 G CA 0.400 45.533 45.100 0.054 0.000 0.993 40 G HN 0.576 nan 8.290 nan 0.000 0.553 41 D N 0.951 121.368 120.400 0.029 0.000 2.340 41 D HA 0.198 4.837 4.640 -0.002 0.000 0.220 41 D C 1.464 177.776 176.300 0.020 0.000 1.039 41 D CA 0.912 54.916 54.000 0.005 0.000 0.866 41 D CB 0.145 40.943 40.800 -0.003 0.000 0.913 41 D HN 0.434 nan 8.370 nan 0.000 0.523 42 S N 0.966 116.710 115.700 0.073 0.000 2.546 42 S HA -0.068 4.401 4.470 -0.002 0.000 0.290 42 S C 1.268 175.957 174.600 0.148 0.000 1.290 42 S CA -0.062 58.206 58.200 0.113 0.000 1.069 42 S CB 0.785 64.076 63.200 0.150 0.000 0.846 42 S HN -0.011 nan 8.310 nan 0.000 0.495 43 Q N 1.845 121.710 119.800 0.109 0.000 2.408 43 Q HA 0.221 4.560 4.340 -0.002 0.000 0.205 43 Q C -0.160 176.002 176.000 0.271 0.000 0.919 43 Q CA 0.524 56.384 55.803 0.094 0.000 0.932 43 Q CB 0.160 28.908 28.738 0.016 0.000 1.058 43 Q HN 0.626 nan 8.270 nan 0.000 0.517 44 E N 2.037 122.390 120.200 0.254 0.000 2.197 44 E HA 0.276 4.625 4.350 -0.002 0.000 0.281 44 E C -2.268 174.395 176.600 0.104 0.000 0.995 44 E CA -2.418 54.096 56.400 0.190 0.000 0.808 44 E CB 1.233 30.982 29.700 0.082 0.000 1.093 44 E HN 0.006 nan 8.360 nan 0.000 0.394 45 P HA 0.048 nan 4.420 nan 0.000 0.271 45 P C -0.041 177.107 177.300 -0.253 0.000 1.216 45 P CA 0.032 62.724 63.100 -0.680 0.000 0.776 45 P CB 0.980 32.217 31.700 -0.772 0.000 0.881 46 A N 2.735 125.445 122.820 -0.182 0.000 2.067 46 A HA 0.368 4.687 4.320 -0.002 0.000 0.217 46 A C 1.039 178.593 177.584 -0.050 0.000 1.156 46 A CA 1.327 53.332 52.037 -0.052 0.000 0.683 46 A CB -0.367 18.650 19.000 0.029 0.000 0.808 46 A HN 0.736 nan 8.150 nan 0.000 0.455 47 A N -1.712 121.068 122.820 -0.067 0.000 2.547 47 A HA 0.593 4.912 4.320 -0.002 0.000 0.297 47 A C -1.621 175.899 177.584 -0.107 0.000 1.056 47 A CA -0.354 51.636 52.037 -0.079 0.000 0.688 47 A CB 1.038 20.110 19.000 0.120 0.000 1.282 47 A HN 0.859 nan 8.150 nan 0.000 0.400 48 Y N 3.054 123.051 120.300 -0.506 0.000 2.358 48 Y HA 0.599 5.149 4.550 -0.001 0.000 0.324 48 Y C -1.512 173.939 175.900 -0.747 0.000 1.123 48 Y CA -1.161 56.675 58.100 -0.439 0.000 1.067 48 Y CB 1.078 39.369 38.460 -0.282 0.000 1.230 48 Y HN 0.800 nan 8.280 nan 0.000 0.429 49 H N 4.608 123.500 119.070 -0.296 0.000 2.821 49 H HA 0.538 5.093 4.556 -0.003 0.000 0.373 49 H C -1.043 174.068 175.328 -0.360 0.000 1.165 49 H CA -0.993 54.772 56.048 -0.472 0.000 1.154 49 H CB 2.651 32.094 29.762 -0.532 0.000 1.765 49 H HN 0.528 nan 8.280 nan 0.000 0.549 50 K N 2.983 123.217 120.400 -0.277 0.000 2.572 50 K HA 0.458 4.777 4.320 -0.002 0.000 0.244 50 K C -0.976 175.529 176.600 -0.158 0.000 0.965 50 K CA -0.291 55.803 56.287 -0.322 0.000 0.943 50 K CB 1.356 33.536 32.500 -0.533 0.000 1.154 50 K HN 0.305 nan 8.250 nan 0.000 0.447 51 L N 1.922 123.106 121.223 -0.064 0.000 2.408 51 L HA 0.492 4.831 4.340 -0.002 0.000 0.268 51 L C 0.351 177.226 176.870 0.007 0.000 0.986 51 L CA -0.832 53.999 54.840 -0.015 0.000 0.820 51 L CB 2.252 44.331 42.059 0.033 0.000 1.303 51 L HN 0.625 nan 8.230 nan 0.000 0.411 52 T N -3.051 111.507 114.554 0.006 0.000 2.919 52 T HA 0.276 4.625 4.350 -0.002 0.000 0.282 52 T C 0.997 175.717 174.700 0.032 0.000 1.020 52 T CA -0.358 61.750 62.100 0.014 0.000 0.994 52 T CB 1.522 70.391 68.868 0.003 0.000 1.180 52 T HN 0.511 nan 8.240 nan 0.000 0.566 53 T N 0.369 114.943 114.554 0.034 0.000 2.665 53 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 53 T C 1.975 176.697 174.700 0.038 0.000 1.035 53 T CA 1.797 63.928 62.100 0.051 0.000 1.151 53 T CB -0.464 68.428 68.868 0.040 0.000 0.862 53 T HN 0.670 nan 8.240 nan 0.000 0.438 54 R N 1.013 121.524 120.500 0.019 0.000 2.133 54 R HA -0.172 4.167 4.340 -0.002 0.000 0.247 54 R C 1.717 178.021 176.300 0.006 0.000 1.151 54 R CA 1.997 58.103 56.100 0.009 0.000 0.971 54 R CB -0.331 29.970 30.300 0.002 0.000 0.866 54 R HN 0.375 nan 8.270 nan 0.000 0.447 55 D N -0.353 120.052 120.400 0.008 0.000 2.310 55 D HA 0.024 4.663 4.640 -0.002 0.000 0.212 55 D C 1.124 177.425 176.300 0.002 0.000 0.965 55 D CA 1.197 55.195 54.000 -0.003 0.000 0.879 55 D CB -0.003 40.788 40.800 -0.014 0.000 0.921 55 D HN 0.526 nan 8.370 nan 0.000 0.510 56 G N 1.562 110.377 108.800 0.025 0.000 2.645 56 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.239 56 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.239 56 G C -2.540 172.389 174.900 0.048 0.000 1.331 56 G CA -0.445 44.669 45.100 0.024 0.000 0.890 56 G HN 0.106 nan 8.290 nan 0.000 0.572 57 P HA 0.615 nan 4.420 nan 0.000 0.284 57 P C -0.679 176.618 177.300 -0.004 0.000 1.258 57 P CA -0.434 62.702 63.100 0.060 0.000 0.824 57 P CB 1.459 33.161 31.700 0.005 0.000 1.038 58 R N 0.748 121.250 120.500 0.004 0.000 2.867 58 R HA 0.555 4.894 4.340 -0.002 0.000 0.268 58 R C -0.310 176.050 176.300 0.100 0.000 1.014 58 R CA -0.709 55.301 56.100 -0.151 0.000 0.946 58 R CB 2.089 31.910 30.300 -0.797 0.000 1.208 58 R HN 0.611 nan 8.270 nan 0.000 0.477 59 E N 0.595 120.846 120.200 0.085 0.000 2.314 59 E HA 0.652 5.001 4.350 -0.002 0.000 0.272 59 E C -1.724 175.009 176.600 0.222 0.000 0.884 59 E CA -0.656 55.871 56.400 0.212 0.000 0.753 59 E CB 2.324 32.094 29.700 0.117 0.000 1.213 59 E HN 0.655 nan 8.360 nan 0.000 0.432 60 A N 2.478 125.482 122.820 0.307 0.000 2.374 60 A HA 0.698 5.017 4.320 -0.002 0.000 0.317 60 A C -0.855 176.748 177.584 0.033 0.000 1.094 60 A CA -0.596 51.555 52.037 0.190 0.000 0.765 60 A CB 2.011 21.186 19.000 0.292 0.000 1.268 60 A HN 0.499 nan 8.150 nan 0.000 0.438 61 T N 2.294 116.813 114.554 -0.058 0.000 2.815 61 T HA 0.626 4.975 4.350 -0.002 0.000 0.289 61 T C -0.533 174.007 174.700 -0.267 0.000 1.000 61 T CA -0.018 61.981 62.100 -0.168 0.000 0.958 61 T CB 0.157 68.971 68.868 -0.090 0.000 0.944 61 T HN 0.485 nan 8.240 nan 0.000 0.442 62 L N 2.571 123.458 121.223 -0.561 0.000 2.341 62 L HA 0.661 5.000 4.340 -0.002 0.000 0.254 62 L C -0.215 176.353 176.870 -0.503 0.000 1.040 62 L CA -1.205 53.306 54.840 -0.549 0.000 0.837 62 L CB 1.952 43.627 42.059 -0.639 0.000 1.425 62 L HN 0.439 nan 8.230 nan 0.000 0.414 63 N N -0.439 118.167 118.700 -0.157 0.000 2.362 63 N HA 0.149 4.888 4.740 -0.002 0.000 0.298 63 N C 0.528 176.171 175.510 0.222 0.000 1.048 63 N CA -0.082 52.992 53.050 0.040 0.000 0.858 63 N CB 2.141 40.638 38.487 0.016 0.000 1.218 63 N HN 0.708 nan 8.380 nan 0.000 0.488 64 S N 2.057 117.915 115.700 0.264 0.000 2.507 64 S HA 0.049 4.518 4.470 -0.002 0.000 0.235 64 S C 1.431 176.077 174.600 0.077 0.000 0.988 64 S CA 0.785 59.078 58.200 0.155 0.000 0.944 64 S CB -0.642 62.509 63.200 -0.081 0.000 0.762 64 S HN 0.986 nan 8.310 nan 0.000 0.526 65 G N 3.676 112.517 108.800 0.068 0.000 2.634 65 G HA2 -0.517 3.442 3.960 -0.002 0.000 0.318 65 G HA3 -0.517 3.442 3.960 -0.002 0.000 0.318 65 G C 0.607 175.521 174.900 0.022 0.000 1.207 65 G CA 0.686 45.812 45.100 0.043 0.000 0.987 65 G HN 0.861 nan 8.290 nan 0.000 0.547 66 N N 2.492 121.204 118.700 0.020 0.000 2.550 66 N HA 0.351 5.090 4.740 -0.002 0.000 0.186 66 N C 1.730 177.237 175.510 -0.005 0.000 1.110 66 N CA 2.014 55.069 53.050 0.008 0.000 0.912 66 N CB 0.062 38.555 38.487 0.010 0.000 0.968 66 N HN 2.314 nan 8.380 nan 0.000 0.448 67 G N -1.084 107.706 108.800 -0.017 0.000 2.253 67 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.209 67 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.209 67 G C -0.366 174.498 174.900 -0.060 0.000 0.997 67 G CA -0.226 44.841 45.100 -0.055 0.000 0.640 67 G HN 0.368 nan 8.290 nan 0.000 0.496 68 K N 0.847 121.236 120.400 -0.018 0.000 2.248 68 K HA 0.729 5.048 4.320 -0.002 0.000 0.281 68 K C -0.106 176.514 176.600 0.033 0.000 1.054 68 K CA -0.076 56.212 56.287 0.001 0.000 0.903 68 K CB 1.094 33.594 32.500 0.001 0.000 1.077 68 K HN 0.303 nan 8.250 nan 0.000 0.474 69 I N 3.953 124.556 120.570 0.055 0.000 2.390 69 I HA 0.327 4.496 4.170 -0.002 0.000 0.283 69 I C -0.051 176.202 176.117 0.225 0.000 1.016 69 I CA -0.655 60.724 61.300 0.132 0.000 1.151 69 I CB 1.242 39.240 38.000 -0.002 0.000 1.293 69 I HN 0.307 nan 8.210 nan 0.000 0.458 70 R N 5.760 126.388 120.500 0.212 0.000 2.428 70 R HA 0.656 4.995 4.340 -0.002 0.000 0.294 70 R C -1.074 175.404 176.300 0.297 0.000 1.000 70 R CA -0.601 55.555 56.100 0.093 0.000 0.960 70 R CB 1.572 31.883 30.300 0.019 0.000 1.076 70 R HN 0.445 nan 8.270 nan 0.000 0.475 71 F N -1.127 118.959 119.950 0.228 0.000 2.546 71 F HA 0.609 5.135 4.527 -0.002 0.000 0.320 71 F C -0.570 175.365 175.800 0.225 0.000 1.076 71 F CA -1.095 57.062 58.000 0.263 0.000 0.928 71 F CB 1.543 40.676 39.000 0.223 0.000 1.189 71 F HN 0.311 nan 8.300 nan 0.000 0.465 72 E N 1.707 122.177 120.200 0.448 0.000 2.275 72 E HA 0.628 4.977 4.350 -0.002 0.000 0.270 72 E C -1.679 175.115 176.600 0.324 0.000 0.882 72 E CA -1.080 55.509 56.400 0.315 0.000 0.758 72 E CB 3.170 33.041 29.700 0.284 0.000 1.195 72 E HN 0.539 nan 8.360 nan 0.000 0.419 73 V N 2.151 122.225 119.914 0.265 0.000 2.531 73 V HA 0.560 4.679 4.120 -0.002 0.000 0.301 73 V C -0.494 175.701 176.094 0.168 0.000 1.034 73 V CA -0.604 61.836 62.300 0.233 0.000 0.865 73 V CB 1.636 33.582 31.823 0.204 0.000 0.995 73 V HN 0.791 nan 8.190 nan 0.000 0.424 74 S N 3.526 119.329 115.700 0.171 0.000 2.569 74 S HA 0.922 5.391 4.470 -0.002 0.000 0.280 74 S C -1.283 173.372 174.600 0.092 0.000 1.111 74 S CA -0.771 57.483 58.200 0.089 0.000 0.887 74 S CB 2.277 65.490 63.200 0.021 0.000 1.095 74 S HN 0.496 nan 8.310 nan 0.000 0.476 75 V N 1.783 121.719 119.914 0.037 0.000 2.668 75 V HA 0.500 4.619 4.120 -0.002 0.000 0.304 75 V C -0.248 175.852 176.094 0.010 0.000 1.071 75 V CA -0.889 61.453 62.300 0.068 0.000 0.894 75 V CB 1.088 32.973 31.823 0.104 0.000 1.008 75 V HN 1.144 nan 8.190 nan 0.000 0.425 76 N N 3.354 122.046 118.700 -0.014 0.000 2.725 76 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 76 N C 1.085 176.569 175.510 -0.043 0.000 1.031 76 N CA 0.846 53.892 53.050 -0.007 0.000 0.720 76 N CB -0.691 37.827 38.487 0.052 0.000 0.930 76 N HN 1.579 nan 8.380 nan 0.000 0.543 77 G N -0.499 108.233 108.800 -0.113 0.000 2.168 77 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.263 77 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.263 77 G C -0.008 174.861 174.900 -0.051 0.000 0.977 77 G CA 0.944 45.992 45.100 -0.087 0.000 0.659 77 G HN 0.623 nan 8.290 nan 0.000 0.533 78 K N 0.704 121.083 120.400 -0.035 0.000 2.345 78 K HA 0.587 4.906 4.320 -0.002 0.000 0.255 78 K C -2.812 173.790 176.600 0.003 0.000 0.934 78 K CA -2.411 53.869 56.287 -0.011 0.000 0.801 78 K CB 2.243 34.742 32.500 -0.002 0.000 1.137 78 K HN -0.061 nan 8.250 nan 0.000 0.424 79 P HA 0.060 nan 4.420 nan 0.000 0.267 79 P C -0.993 176.330 177.300 0.038 0.000 1.205 79 P CA -0.101 63.018 63.100 0.031 0.000 0.765 79 P CB 1.050 32.763 31.700 0.022 0.000 0.828 80 S N 1.567 117.301 115.700 0.057 0.000 2.601 80 S HA 0.483 4.952 4.470 -0.002 0.000 0.271 80 S C 0.303 174.937 174.600 0.056 0.000 1.305 80 S CA -0.506 57.719 58.200 0.042 0.000 1.022 80 S CB 0.557 63.783 63.200 0.045 0.000 0.940 80 S HN 0.554 nan 8.310 nan 0.000 0.525 81 A N 2.482 125.321 122.820 0.032 0.000 2.488 81 A HA 0.488 4.807 4.320 -0.002 0.000 0.249 81 A C 0.684 178.370 177.584 0.170 0.000 1.083 81 A CA -0.230 51.874 52.037 0.112 0.000 0.768 81 A CB -0.356 18.742 19.000 0.163 0.000 1.017 81 A HN 0.818 nan 8.150 nan 0.000 0.496 82 T N -0.372 114.312 114.554 0.216 0.000 2.916 82 T HA 0.743 5.092 4.350 -0.002 0.000 0.292 82 T C -1.005 173.832 174.700 0.228 0.000 1.055 82 T CA -0.716 61.528 62.100 0.240 0.000 1.009 82 T CB 2.076 71.128 68.868 0.306 0.000 1.118 82 T HN 0.577 nan 8.240 nan 0.000 0.497 83 D N -0.822 119.684 120.400 0.177 0.000 2.596 83 D HA 0.743 5.382 4.640 -0.002 0.000 0.262 83 D C -1.452 174.874 176.300 0.044 0.000 1.210 83 D CA -0.346 53.717 54.000 0.104 0.000 0.873 83 D CB 2.329 43.157 40.800 0.047 0.000 1.408 83 D HN 1.069 nan 8.370 nan 0.000 0.441 84 A N 0.816 123.655 122.820 0.031 0.000 2.612 84 A HA 0.866 5.184 4.320 -0.002 0.000 0.293 84 A C -1.231 176.391 177.584 0.064 0.000 1.075 84 A CA -0.712 51.329 52.037 0.006 0.000 0.680 84 A CB 1.686 20.614 19.000 -0.120 0.000 1.279 84 A HN 0.640 nan 8.150 nan 0.000 0.411 85 R N 0.311 120.904 120.500 0.156 0.000 2.734 85 R HA 0.815 5.154 4.340 -0.002 0.000 0.271 85 R C -1.884 174.601 176.300 0.308 0.000 1.021 85 R CA -0.887 55.319 56.100 0.176 0.000 0.893 85 R CB 0.914 31.276 30.300 0.103 0.000 1.244 85 R HN 0.495 nan 8.270 nan 0.000 0.464 86 L N 0.761 122.136 121.223 0.254 0.000 2.343 86 L HA 0.742 5.081 4.340 -0.002 0.000 0.275 86 L C -0.161 176.787 176.870 0.129 0.000 1.056 86 L CA -0.827 54.150 54.840 0.228 0.000 0.804 86 L CB 1.971 44.164 42.059 0.224 0.000 1.203 86 L HN 0.962 nan 8.230 nan 0.000 0.440 87 A N 3.183 126.069 122.820 0.109 0.000 3.409 87 A HA 0.482 4.801 4.320 -0.002 0.000 0.282 87 A C -2.555 175.089 177.584 0.100 0.000 1.064 87 A CA -0.973 51.107 52.037 0.071 0.000 0.889 87 A CB -0.136 18.882 19.000 0.030 0.000 1.251 87 A HN 0.375 nan 8.150 nan 0.000 0.538 88 P HA 0.319 nan 4.420 nan 0.000 0.272 88 P C -0.391 176.941 177.300 0.052 0.000 1.223 88 P CA 0.118 63.240 63.100 0.037 0.000 0.784 88 P CB 1.064 32.736 31.700 -0.046 0.000 0.923 89 I N 2.782 123.412 120.570 0.101 0.000 2.307 89 I HA 0.198 4.367 4.170 -0.002 0.000 0.289 89 I C 0.334 176.396 176.117 -0.092 0.000 1.021 89 I CA -0.282 61.042 61.300 0.039 0.000 1.224 89 I CB 0.214 38.306 38.000 0.154 0.000 1.376 89 I HN 0.218 nan 8.210 nan 0.000 0.470 90 N N 4.716 123.298 118.700 -0.197 0.000 2.546 90 N HA 0.468 5.206 4.740 -0.002 0.000 0.238 90 N C 0.043 175.245 175.510 -0.514 0.000 0.984 90 N CA -0.310 52.538 53.050 -0.337 0.000 0.935 90 N CB 1.663 40.035 38.487 -0.192 0.000 1.122 90 N HN 0.729 nan 8.380 nan 0.000 0.510 91 G N 1.117 109.235 108.800 -1.137 0.000 3.075 91 G HA2 0.471 4.430 3.960 -0.002 0.000 0.253 91 G HA3 0.471 4.430 3.960 -0.002 0.000 0.253 91 G C -0.856 173.592 174.900 -0.752 0.000 1.353 91 G CA -0.495 43.990 45.100 -1.024 0.000 1.051 91 G HN 0.276 nan 8.290 nan 0.000 0.553 92 K N 0.637 120.917 120.400 -0.201 0.000 2.323 92 K HA 0.308 4.627 4.320 -0.002 0.000 0.259 92 K C -0.239 176.542 176.600 0.301 0.000 0.947 92 K CA -0.500 55.808 56.287 0.034 0.000 0.819 92 K CB 2.341 34.855 32.500 0.024 0.000 1.109 92 K HN 0.339 nan 8.250 nan 0.000 0.429 93 K N 0.317 120.903 120.400 0.310 0.000 2.132 93 K HA -0.001 4.318 4.320 -0.002 0.000 0.240 93 K C 1.400 178.071 176.600 0.118 0.000 1.036 93 K CA 0.052 56.476 56.287 0.229 0.000 0.888 93 K CB 0.512 33.113 32.500 0.169 0.000 1.071 93 K HN 0.679 nan 8.250 nan 0.000 0.502 94 S N 0.295 116.038 115.700 0.071 0.000 2.442 94 S HA -0.159 4.310 4.470 -0.002 0.000 0.236 94 S C 1.223 175.847 174.600 0.039 0.000 1.007 94 S CA 1.637 59.864 58.200 0.046 0.000 0.965 94 S CB -0.347 62.868 63.200 0.025 0.000 0.773 94 S HN 0.764 nan 8.310 nan 0.000 0.504 95 D N 0.500 120.926 120.400 0.042 0.000 2.349 95 D HA 0.218 4.857 4.640 -0.002 0.000 0.224 95 D C 1.428 177.748 176.300 0.034 0.000 1.029 95 D CA 0.628 54.647 54.000 0.033 0.000 0.879 95 D CB -0.691 40.126 40.800 0.029 0.000 0.906 95 D HN 0.600 nan 8.370 nan 0.000 0.528 96 G N 0.154 108.980 108.800 0.043 0.000 2.179 96 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 96 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 96 G C 0.386 175.304 174.900 0.029 0.000 0.977 96 G CA 0.531 45.651 45.100 0.033 0.000 0.641 96 G HN 0.872 nan 8.290 nan 0.000 0.533 97 S N 0.720 116.446 115.700 0.043 0.000 2.601 97 S HA 0.731 5.200 4.470 -0.002 0.000 0.271 97 S C -2.139 172.490 174.600 0.047 0.000 1.305 97 S CA -1.100 57.123 58.200 0.038 0.000 1.022 97 S CB 2.327 65.553 63.200 0.044 0.000 0.940 97 S HN 0.211 nan 8.310 nan 0.000 0.525 98 P HA 0.375 nan 4.420 nan 0.000 0.279 98 P C -0.801 176.521 177.300 0.037 0.000 1.239 98 P CA -0.460 62.612 63.100 -0.047 0.000 0.789 98 P CB 0.153 31.809 31.700 -0.073 0.000 0.933 99 F N -0.975 118.971 119.950 -0.006 0.000 2.598 99 F HA 0.871 5.397 4.527 -0.002 0.000 0.327 99 F C -0.740 175.048 175.800 -0.021 0.000 1.057 99 F CA -0.938 57.055 58.000 -0.012 0.000 0.957 99 F CB 1.074 40.068 39.000 -0.011 0.000 1.278 99 F HN 0.072 nan 8.300 nan 0.000 0.484 100 T N 1.657 116.353 114.554 0.237 0.000 2.916 100 T HA 0.612 4.961 4.350 -0.002 0.000 0.298 100 T C -1.347 173.437 174.700 0.139 0.000 1.031 100 T CA -0.630 61.522 62.100 0.086 0.000 0.993 100 T CB 1.770 70.625 68.868 -0.021 0.000 1.045 100 T HN 0.602 nan 8.240 nan 0.000 0.454 101 V N 4.159 124.133 119.914 0.101 0.000 2.409 101 V HA 0.447 4.566 4.120 -0.002 0.000 0.291 101 V C -0.188 175.702 176.094 -0.340 0.000 1.020 101 V CA -1.070 61.172 62.300 -0.097 0.000 0.848 101 V CB 1.597 33.465 31.823 0.074 0.000 0.990 101 V HN 0.786 nan 8.190 nan 0.000 0.430 102 N N 3.713 121.920 118.700 -0.821 0.000 2.498 102 N HA 0.635 5.374 4.740 -0.002 0.000 0.287 102 N C -1.240 173.445 175.510 -1.374 0.000 1.097 102 N CA -0.091 52.266 53.050 -1.155 0.000 0.973 102 N CB 1.964 39.122 38.487 -2.215 0.000 1.153 102 N HN 0.454 nan 8.380 nan 0.000 0.472 103 F N -0.487 119.109 119.950 -0.591 0.000 2.569 103 F HA 0.484 5.009 4.527 -0.002 0.000 0.312 103 F C 0.721 176.404 175.800 -0.195 0.000 1.109 103 F CA -0.847 56.966 58.000 -0.313 0.000 0.919 103 F CB 2.196 41.103 39.000 -0.155 0.000 1.211 103 F HN 0.346 nan 8.300 nan 0.000 0.446 104 G N 2.796 111.611 108.800 0.024 0.000 2.452 104 G HA2 0.791 4.750 3.960 -0.002 0.000 0.324 104 G HA3 0.791 4.750 3.960 -0.002 0.000 0.324 104 G C -1.446 173.447 174.900 -0.012 0.000 1.214 104 G CA -0.664 44.357 45.100 -0.131 0.000 0.947 104 G HN 0.561 nan 8.290 nan 0.000 0.478 105 I N 1.095 121.772 120.570 0.177 0.000 2.533 105 I HA 0.384 4.553 4.170 -0.002 0.000 0.290 105 I C -0.707 175.472 176.117 0.104 0.000 1.056 105 I CA -1.044 60.321 61.300 0.108 0.000 1.057 105 I CB 2.587 40.638 38.000 0.085 0.000 1.240 105 I HN 0.111 nan 8.210 nan 0.000 0.423 106 V N 6.205 126.083 119.914 -0.061 0.000 2.540 106 V HA 0.615 4.734 4.120 -0.002 0.000 0.302 106 V C -0.137 175.873 176.094 -0.141 0.000 1.035 106 V CA -0.674 61.490 62.300 -0.228 0.000 0.873 106 V CB 2.062 33.555 31.823 -0.550 0.000 0.992 106 V HN 0.545 nan 8.190 nan 0.000 0.428 107 V N 1.601 121.476 119.914 -0.065 0.000 3.074 107 V HA 1.084 5.203 4.120 -0.002 0.000 0.314 107 V C -0.329 175.808 176.094 0.072 0.000 1.117 107 V CA -0.558 61.741 62.300 -0.001 0.000 1.014 107 V CB 2.122 33.982 31.823 0.061 0.000 1.057 107 V HN 1.092 nan 8.190 nan 0.000 0.438 108 S N 0.280 116.019 115.700 0.065 0.000 2.565 108 S HA 0.763 5.232 4.470 -0.002 0.000 0.269 108 S C -1.261 173.247 174.600 -0.153 0.000 1.153 108 S CA -0.596 57.623 58.200 0.030 0.000 0.835 108 S CB 1.970 65.190 63.200 0.034 0.000 1.122 108 S HN 1.398 nan 8.310 nan 0.000 0.462 109 E N 0.557 120.538 120.200 -0.365 0.000 2.224 109 E HA 0.475 4.824 4.350 -0.002 0.000 0.265 109 E C -0.461 176.005 176.600 -0.223 0.000 0.878 109 E CA -0.586 55.504 56.400 -0.517 0.000 0.759 109 E CB 1.458 30.377 29.700 -1.301 0.000 1.164 109 E HN 0.680 nan 8.360 nan 0.000 0.414 110 D N 3.203 123.551 120.400 -0.087 0.000 2.349 110 D HA 0.188 4.827 4.640 -0.002 0.000 0.215 110 D C 1.141 177.508 176.300 0.112 0.000 1.016 110 D CA 0.559 54.581 54.000 0.037 0.000 0.870 110 D CB 0.374 41.220 40.800 0.076 0.000 0.917 110 D HN 0.663 nan 8.370 nan 0.000 0.524 111 G N -0.289 108.543 108.800 0.054 0.000 2.184 111 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.206 111 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.206 111 G C 0.742 175.636 174.900 -0.011 0.000 0.995 111 G CA 0.146 45.244 45.100 -0.003 0.000 0.651 111 G HN 0.418 nan 8.290 nan 0.000 0.511 112 H N 1.231 120.279 119.070 -0.037 0.000 2.470 112 H HA 0.308 4.863 4.556 -0.002 0.000 0.289 112 H C 1.478 176.799 175.328 -0.011 0.000 1.033 112 H CA 1.746 57.784 56.048 -0.017 0.000 1.331 112 H CB 0.302 30.058 29.762 -0.010 0.000 1.414 112 H HN 0.748 nan 8.280 nan 0.000 0.545 113 D N -2.113 118.344 120.400 0.096 0.000 3.455 113 D HA 0.166 4.805 4.640 -0.002 0.000 0.320 113 D C -0.213 176.114 176.300 0.046 0.000 1.401 113 D CA -0.214 53.823 54.000 0.062 0.000 0.982 113 D CB 0.170 41.009 40.800 0.065 0.000 1.397 113 D HN -0.042 nan 8.370 nan 0.000 0.607 114 S N -1.266 114.483 115.700 0.081 0.000 2.835 114 S HA 0.242 4.710 4.470 -0.002 0.000 0.248 114 S C -0.112 174.629 174.600 0.234 0.000 1.070 114 S CA -0.267 58.033 58.200 0.168 0.000 1.090 114 S CB -0.344 62.979 63.200 0.205 0.000 0.978 114 S HN 0.464 nan 8.310 nan 0.000 0.510 115 D N 0.645 121.123 120.400 0.130 0.000 2.323 115 D HA -0.100 4.538 4.640 -0.002 0.000 0.209 115 D C 0.333 176.762 176.300 0.215 0.000 0.973 115 D CA 0.096 54.181 54.000 0.141 0.000 0.874 115 D CB -0.857 39.990 40.800 0.077 0.000 0.930 115 D HN 0.380 nan 8.370 nan 0.000 0.521 116 Y N 0.376 120.691 120.300 0.025 0.000 3.978 116 Y HA -0.284 4.266 4.550 -0.001 0.000 0.219 116 Y C 0.556 176.457 175.900 0.002 0.000 1.153 116 Y CA 0.824 58.935 58.100 0.018 0.000 1.718 116 Y CB -2.362 36.108 38.460 0.016 0.000 1.541 116 Y HN 0.387 nan 8.280 nan 0.000 0.640 117 N N -2.058 116.674 118.700 0.054 0.000 2.200 117 N HA 0.066 4.805 4.740 -0.002 0.000 0.224 117 N C 0.668 176.158 175.510 -0.033 0.000 1.179 117 N CA 0.542 53.606 53.050 0.022 0.000 0.877 117 N CB 0.224 38.741 38.487 0.051 0.000 1.072 117 N HN 0.226 nan 8.380 nan 0.000 0.519 118 D N 0.747 121.120 120.400 -0.046 0.000 2.097 118 D HA 0.018 4.657 4.640 -0.002 0.000 0.197 118 D C 0.611 176.879 176.300 -0.053 0.000 0.984 118 D CA 1.395 55.367 54.000 -0.046 0.000 0.826 118 D CB -0.169 40.599 40.800 -0.052 0.000 0.973 118 D HN 0.418 nan 8.370 nan 0.000 0.460 119 G N 0.189 108.953 108.800 -0.060 0.000 2.644 119 G HA2 0.591 4.550 3.960 -0.002 0.000 0.300 119 G HA3 0.591 4.550 3.960 -0.002 0.000 0.300 119 G C -0.759 174.057 174.900 -0.139 0.000 1.395 119 G CA -0.423 44.644 45.100 -0.056 0.000 0.964 119 G HN -0.004 nan 8.290 nan 0.000 0.511 120 I N 1.762 122.144 120.570 -0.313 0.000 2.608 120 I HA 0.504 4.673 4.170 -0.002 0.000 0.295 120 I C -0.619 175.254 176.117 -0.408 0.000 1.049 120 I CA -1.193 59.832 61.300 -0.457 0.000 1.063 120 I CB 2.659 40.127 38.000 -0.887 0.000 1.248 120 I HN 0.111 nan 8.210 nan 0.000 0.424 121 V N 6.041 125.782 119.914 -0.288 0.000 2.656 121 V HA 0.494 4.613 4.120 -0.002 0.000 0.307 121 V C -0.476 175.528 176.094 -0.150 0.000 1.051 121 V CA -0.723 61.402 62.300 -0.291 0.000 0.893 121 V CB 2.386 33.997 31.823 -0.354 0.000 0.999 121 V HN 0.391 nan 8.190 nan 0.000 0.426 122 V N 5.590 125.466 119.914 -0.062 0.000 2.444 122 V HA 0.505 4.624 4.120 -0.002 0.000 0.294 122 V C -0.300 175.818 176.094 0.041 0.000 1.022 122 V CA -0.458 61.874 62.300 0.054 0.000 0.850 122 V CB 1.738 33.674 31.823 0.188 0.000 0.992 122 V HN 0.634 nan 8.190 nan 0.000 0.426 123 L N 4.444 125.679 121.223 0.020 0.000 2.334 123 L HA 0.702 5.041 4.340 -0.002 0.000 0.275 123 L C -0.238 176.725 176.870 0.155 0.000 1.036 123 L CA -0.344 54.547 54.840 0.085 0.000 0.807 123 L CB 1.652 43.633 42.059 -0.131 0.000 1.231 123 L HN 0.572 nan 8.230 nan 0.000 0.438 124 Q N 3.119 123.048 119.800 0.214 0.000 2.309 124 Q HA 0.420 4.759 4.340 -0.002 0.000 0.273 124 Q C -2.102 174.009 176.000 0.185 0.000 1.040 124 Q CA -0.552 55.184 55.803 -0.111 0.000 0.834 124 Q CB 3.097 31.691 28.738 -0.240 0.000 1.345 124 Q HN 0.682 nan 8.270 nan 0.000 0.414 125 W N 2.410 123.542 121.300 -0.279 0.000 3.153 125 W HA 0.710 5.369 4.660 -0.002 0.000 0.316 125 W C -3.023 173.405 176.519 -0.153 0.000 1.255 125 W CA -1.592 55.677 57.345 -0.126 0.000 1.192 125 W CB 0.229 29.676 29.460 -0.021 0.000 1.400 125 W HN 0.344 nan 8.180 nan 0.000 0.568 126 P HA 0.343 nan 4.420 nan 0.000 0.276 126 P C -0.226 177.126 177.300 0.087 0.000 1.252 126 P CA -0.063 63.148 63.100 0.185 0.000 0.802 126 P CB 1.818 33.596 31.700 0.129 0.000 1.035 127 I N -3.531 117.097 120.570 0.097 0.000 3.573 127 I HA 0.826 4.995 4.170 -0.002 0.000 0.285 127 I C 0.528 176.663 176.117 0.030 0.000 1.203 127 I CA -0.819 60.512 61.300 0.053 0.000 1.033 127 I CB 0.767 38.802 38.000 0.058 0.000 1.348 127 I HN 0.657 nan 8.210 nan 0.000 0.525 128 G N 0.000 108.810 108.800 0.017 0.000 5.446 128 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 128 G CA 0.000 45.105 45.100 0.009 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925