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 1cqa_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQTYVDEHL MXXXXXXXXX LAASAIVGHD GSVWAQSSSF PQFKPQEITG DATA SEQUENCE IMKDFEEPGH LAPTGLHLGG IKYMVIQGEA GAVIRGKKGS GGITIKKTGQ DATA SEQUENCE ALVFGIYEEP VTPGQCNMVV ERLGDYLIDQ GL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.713 174.600 0.189 0.000 1.055 2 S CA 0.000 58.282 58.200 0.137 0.000 1.107 2 S CB 0.000 63.275 63.200 0.125 0.000 0.593 3 W N 0.973 122.311 121.300 0.063 0.000 2.358 3 W HA -0.111 4.550 4.660 0.000 0.000 0.303 3 W C 1.584 178.186 176.519 0.139 0.000 1.208 3 W CA 2.402 59.797 57.345 0.083 0.000 1.274 3 W CB -0.366 29.124 29.460 0.049 0.000 1.138 3 W HN 0.896 nan 8.180 nan 0.000 0.515 4 Q N 0.914 120.729 119.800 0.025 0.000 2.119 4 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 4 Q C 2.436 178.383 176.000 -0.088 0.000 0.972 4 Q CA 3.443 59.204 55.803 -0.071 0.000 0.847 4 Q CB -0.832 27.953 28.738 0.079 0.000 0.903 4 Q HN 0.338 nan 8.270 nan 0.000 0.433 5 T N -2.210 112.338 114.554 -0.010 0.000 2.812 5 T HA -0.168 4.182 4.350 0.000 0.000 0.264 5 T C 1.768 176.464 174.700 -0.007 0.000 1.042 5 T CA 1.169 63.269 62.100 0.000 0.000 1.140 5 T CB -0.892 67.999 68.868 0.039 0.000 0.870 5 T HN 0.391 nan 8.240 nan 0.000 0.445 6 Y N 2.339 122.565 120.300 -0.122 0.000 2.128 6 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 6 Y C 2.316 178.115 175.900 -0.167 0.000 1.154 6 Y CA 1.214 59.243 58.100 -0.119 0.000 1.149 6 Y CB -0.692 37.631 38.460 -0.228 0.000 0.976 6 Y HN 0.056 nan 8.280 nan 0.000 0.505 7 V N 0.866 120.559 119.914 -0.370 0.000 2.220 7 V HA -0.351 3.769 4.120 0.000 0.000 0.246 7 V C 2.191 178.136 176.094 -0.248 0.000 1.049 7 V CA 2.285 64.328 62.300 -0.429 0.000 1.003 7 V CB -0.815 30.700 31.823 -0.514 0.000 0.634 7 V HN 0.406 nan 8.190 nan 0.000 0.444 8 D N -0.312 119.988 120.400 -0.167 0.000 2.127 8 D HA -0.248 4.392 4.640 0.000 0.000 0.190 8 D C 2.194 178.416 176.300 -0.130 0.000 1.000 8 D CA 1.863 55.802 54.000 -0.102 0.000 0.839 8 D CB -0.437 40.328 40.800 -0.058 0.000 0.955 8 D HN 0.626 nan 8.370 nan 0.000 0.446 9 E N -0.453 119.662 120.200 -0.142 0.000 2.273 9 E HA -0.230 4.120 4.350 0.000 0.000 0.198 9 E C 0.941 177.308 176.600 -0.389 0.000 1.002 9 E CA 1.158 57.431 56.400 -0.211 0.000 0.828 9 E CB 0.037 29.650 29.700 -0.146 0.000 0.747 9 E HN 0.425 nan 8.360 nan 0.000 0.491 10 H N -1.636 117.185 119.070 -0.415 0.000 2.755 10 H HA 0.266 4.822 4.556 0.000 0.000 0.273 10 H C 1.090 176.247 175.328 -0.286 0.000 1.055 10 H CA 0.015 55.812 56.048 -0.419 0.000 1.191 10 H CB 0.730 30.070 29.762 -0.704 0.000 1.536 10 H HN 0.075 nan 8.280 nan 0.000 0.529 11 L N -0.745 120.401 121.223 -0.128 0.000 2.609 11 L HA 0.219 4.559 4.340 0.000 0.000 0.230 11 L C 0.054 176.890 176.870 -0.058 0.000 1.087 11 L CA -0.053 54.739 54.840 -0.081 0.000 0.874 11 L CB 0.275 42.296 42.059 -0.064 0.000 1.114 11 L HN 0.171 nan 8.230 nan 0.000 0.488 23 A N 2.237 125.124 122.820 0.111 0.000 1.968 23 A HA 0.749 5.069 4.320 0.000 0.000 0.217 23 A C 0.719 178.367 177.584 0.107 0.000 1.169 23 A CA 1.425 53.517 52.037 0.091 0.000 0.638 23 A CB -0.184 18.864 19.000 0.081 0.000 0.812 23 A HN 1.432 nan 8.150 nan 0.000 0.446 24 A N -2.383 120.527 122.820 0.150 0.000 2.599 24 A HA 0.635 4.956 4.320 0.000 0.000 0.294 24 A C -0.532 177.210 177.584 0.263 0.000 1.055 24 A CA 0.344 52.515 52.037 0.224 0.000 0.683 24 A CB 0.428 19.600 19.000 0.286 0.000 1.278 24 A HN 0.910 nan 8.150 nan 0.000 0.412 25 S N -0.830 115.008 115.700 0.231 0.000 2.596 25 S HA 0.985 5.455 4.470 0.000 0.000 0.270 25 S C -1.096 173.390 174.600 -0.191 0.000 1.155 25 S CA 0.376 58.632 58.200 0.094 0.000 0.827 25 S CB 1.696 64.921 63.200 0.043 0.000 1.130 25 S HN 2.634 nan 8.310 nan 0.000 0.467 26 A N 1.723 124.379 122.820 -0.273 0.000 2.590 26 A HA 0.664 4.984 4.320 0.000 0.000 0.294 26 A C -2.021 175.456 177.584 -0.178 0.000 1.046 26 A CA -0.595 51.154 52.037 -0.480 0.000 0.684 26 A CB 0.674 18.811 19.000 -1.439 0.000 1.279 26 A HN 0.733 nan 8.150 nan 0.000 0.415 27 I N 1.799 122.299 120.570 -0.117 0.000 2.410 27 I HA 0.573 4.743 4.170 0.000 0.000 0.286 27 I C -0.425 175.572 176.117 -0.201 0.000 1.009 27 I CA -1.023 60.226 61.300 -0.085 0.000 1.111 27 I CB 1.802 39.817 38.000 0.026 0.000 1.262 27 I HN 0.680 nan 8.210 nan 0.000 0.443 28 V N 4.039 123.784 119.914 -0.282 0.000 2.709 28 V HA 0.855 4.975 4.120 0.000 0.000 0.308 28 V C 0.242 176.028 176.094 -0.513 0.000 1.062 28 V CA -0.305 61.812 62.300 -0.305 0.000 0.901 28 V CB 1.626 33.420 31.823 -0.048 0.000 1.003 28 V HN 0.749 nan 8.190 nan 0.000 0.425 29 G N 2.738 111.201 108.800 -0.563 0.000 2.636 29 G HA2 0.251 4.211 3.960 0.000 0.000 0.246 29 G HA3 0.251 4.211 3.960 0.000 0.000 0.246 29 G C 0.384 175.285 174.900 0.001 0.000 1.216 29 G CA -0.031 44.871 45.100 -0.330 0.000 0.854 29 G HN 1.005 nan 8.290 nan 0.000 0.572 30 H N 0.249 119.298 119.070 -0.035 0.000 2.543 30 H HA -0.081 4.475 4.556 0.000 0.000 0.286 30 H C 1.817 177.189 175.328 0.073 0.000 1.037 30 H CA 1.449 57.505 56.048 0.014 0.000 1.250 30 H CB 0.202 29.972 29.762 0.012 0.000 1.373 30 H HN 0.650 nan 8.280 nan 0.000 0.580 31 D N -1.393 119.137 120.400 0.217 0.000 2.340 31 D HA 0.079 4.719 4.640 0.000 0.000 0.220 31 D C 1.659 178.076 176.300 0.196 0.000 1.039 31 D CA 0.636 54.749 54.000 0.188 0.000 0.866 31 D CB -0.158 40.747 40.800 0.174 0.000 0.913 31 D HN 0.340 nan 8.370 nan 0.000 0.523 32 G N 0.427 109.358 108.800 0.219 0.000 2.176 32 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 32 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 32 G C 0.391 175.473 174.900 0.303 0.000 0.979 32 G CA 0.385 45.658 45.100 0.288 0.000 0.641 32 G HN 0.779 nan 8.290 nan 0.000 0.530 33 S N -0.463 115.397 115.700 0.267 0.000 2.580 33 S HA 0.643 5.113 4.470 0.000 0.000 0.274 33 S C 0.274 175.084 174.600 0.349 0.000 1.329 33 S CA -0.291 58.086 58.200 0.293 0.000 1.036 33 S CB 2.473 65.861 63.200 0.313 0.000 0.919 33 S HN 0.963 nan 8.310 nan 0.000 0.515 34 V N 3.071 123.187 119.914 0.336 0.000 2.406 34 V HA 0.155 4.275 4.120 0.000 0.000 0.272 34 V C 0.115 176.499 176.094 0.483 0.000 1.043 34 V CA -0.366 62.133 62.300 0.332 0.000 0.915 34 V CB 0.422 32.400 31.823 0.259 0.000 0.988 34 V HN 1.051 nan 8.190 nan 0.000 0.466 35 W N 3.052 124.430 121.300 0.129 0.000 2.640 35 W HA 0.594 5.254 4.660 0.000 0.000 0.271 35 W C 0.758 177.437 176.519 0.267 0.000 1.218 35 W CA 0.234 57.670 57.345 0.151 0.000 1.382 35 W CB 0.028 29.569 29.460 0.135 0.000 1.067 35 W HN 0.624 nan 8.180 nan 0.000 0.590 36 A N 0.669 123.761 122.820 0.453 0.000 2.565 36 A HA 0.639 4.959 4.320 0.000 0.000 0.298 36 A C -1.187 176.478 177.584 0.135 0.000 1.062 36 A CA -0.703 51.562 52.037 0.380 0.000 0.723 36 A CB 0.754 19.957 19.000 0.338 0.000 1.282 36 A HN 0.135 nan 8.150 nan 0.000 0.400 37 Q N 0.483 120.348 119.800 0.109 0.000 2.340 37 Q HA 0.710 5.050 4.340 0.000 0.000 0.276 37 Q C -0.361 175.670 176.000 0.051 0.000 1.048 37 Q CA -0.391 55.400 55.803 -0.020 0.000 0.832 37 Q CB 1.691 30.427 28.738 -0.003 0.000 1.373 37 Q HN 1.309 nan 8.270 nan 0.000 0.409 38 S N 1.330 117.060 115.700 0.051 0.000 2.600 38 S HA 0.151 4.621 4.470 0.000 0.000 0.265 38 S C 0.638 175.317 174.600 0.131 0.000 1.325 38 S CA 0.060 58.304 58.200 0.074 0.000 1.002 38 S CB 1.200 64.442 63.200 0.071 0.000 0.921 38 S HN 0.669 nan 8.310 nan 0.000 0.554 39 S N 1.382 117.135 115.700 0.088 0.000 2.407 39 S HA -0.100 4.370 4.470 0.000 0.000 0.235 39 S C 1.565 176.227 174.600 0.104 0.000 1.036 39 S CA 1.673 59.927 58.200 0.089 0.000 1.013 39 S CB -0.497 62.738 63.200 0.058 0.000 0.820 39 S HN 0.757 nan 8.310 nan 0.000 0.476 40 S N 0.065 115.835 115.700 0.116 0.000 2.554 40 S HA 0.340 4.810 4.470 0.000 0.000 0.226 40 S C 0.058 174.735 174.600 0.127 0.000 0.980 40 S CA -0.549 57.712 58.200 0.101 0.000 0.939 40 S CB -0.021 63.222 63.200 0.073 0.000 0.832 40 S HN 0.461 nan 8.310 nan 0.000 0.486 41 F N 5.065 125.044 119.950 0.049 0.000 2.518 41 F HA 0.303 4.830 4.527 0.000 0.000 0.359 41 F C -2.049 173.791 175.800 0.066 0.000 1.118 41 F CA -2.101 55.932 58.000 0.054 0.000 1.287 41 F CB 0.429 39.459 39.000 0.050 0.000 1.132 41 F HN 0.039 nan 8.300 nan 0.000 0.587 42 P HA 0.075 nan 4.420 nan 0.000 0.277 42 P C -1.598 175.641 177.300 -0.103 0.000 1.240 42 P CA -0.479 62.432 63.100 -0.315 0.000 0.798 42 P CB 0.937 32.427 31.700 -0.350 0.000 0.979 43 Q N 1.366 121.154 119.800 -0.021 0.000 2.286 43 Q HA 0.429 4.770 4.340 0.000 0.000 0.257 43 Q C -0.843 175.154 176.000 -0.006 0.000 0.941 43 Q CA 0.111 55.890 55.803 -0.040 0.000 0.912 43 Q CB -0.138 28.562 28.738 -0.064 0.000 1.192 43 Q HN 0.410 nan 8.270 nan 0.000 0.410 44 F N 0.007 119.960 119.950 0.005 0.000 2.654 44 F HA 0.750 5.277 4.527 0.000 0.000 0.334 44 F C -0.696 175.125 175.800 0.035 0.000 1.078 44 F CA -1.386 56.620 58.000 0.009 0.000 0.986 44 F CB 1.228 40.234 39.000 0.011 0.000 1.362 44 F HN 0.238 nan 8.300 nan 0.000 0.498 45 K N 1.297 121.866 120.400 0.280 0.000 2.123 45 K HA 0.370 4.690 4.320 0.000 0.000 0.259 45 K C -2.097 174.679 176.600 0.293 0.000 0.960 45 K CA -1.737 54.654 56.287 0.172 0.000 0.872 45 K CB 1.426 33.994 32.500 0.113 0.000 1.079 45 K HN 0.302 nan 8.250 nan 0.000 0.440 46 P HA -0.204 nan 4.420 nan 0.000 0.218 46 P C 0.398 177.808 177.300 0.183 0.000 1.148 46 P CA 1.446 64.676 63.100 0.216 0.000 0.822 46 P CB 0.324 32.105 31.700 0.135 0.000 0.784 47 Q N 0.329 120.214 119.800 0.142 0.000 2.167 47 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 47 Q C 2.140 178.221 176.000 0.135 0.000 0.970 47 Q CA 1.307 57.178 55.803 0.113 0.000 0.855 47 Q CB -0.831 27.952 28.738 0.076 0.000 0.911 47 Q HN 0.449 nan 8.270 nan 0.000 0.438 48 E N 0.111 120.414 120.200 0.172 0.000 2.110 48 E HA -0.143 4.207 4.350 0.000 0.000 0.193 48 E C 1.665 178.368 176.600 0.172 0.000 0.988 48 E CA 0.807 57.318 56.400 0.184 0.000 0.804 48 E CB -0.041 29.794 29.700 0.225 0.000 0.745 48 E HN 0.316 nan 8.360 nan 0.000 0.458 49 I N 1.093 121.776 120.570 0.189 0.000 2.439 49 I HA -0.142 4.028 4.170 0.000 0.000 0.251 49 I C 2.215 178.417 176.117 0.142 0.000 1.139 49 I CA 1.146 62.547 61.300 0.168 0.000 1.438 49 I CB -1.273 36.845 38.000 0.196 0.000 1.085 49 I HN 0.069 nan 8.210 nan 0.000 0.427 50 T N 1.044 115.678 114.554 0.133 0.000 2.746 50 T HA -0.093 4.257 4.350 0.000 0.000 0.267 50 T C 2.000 176.757 174.700 0.096 0.000 1.039 50 T CA 1.550 63.711 62.100 0.101 0.000 1.142 50 T CB -0.664 68.259 68.868 0.091 0.000 0.866 50 T HN 0.506 nan 8.240 nan 0.000 0.444 51 G N 1.175 110.050 108.800 0.125 0.000 2.418 51 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 51 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 51 G C 1.537 176.509 174.900 0.120 0.000 1.158 51 G CA 0.536 45.737 45.100 0.169 0.000 0.771 51 G HN 0.482 nan 8.290 nan 0.000 0.545 52 I N 0.421 121.032 120.570 0.068 0.000 2.202 52 I HA -0.154 4.016 4.170 0.000 0.000 0.242 52 I C 2.860 178.961 176.117 -0.028 0.000 1.091 52 I CA 0.798 62.077 61.300 -0.035 0.000 1.368 52 I CB -0.139 37.875 38.000 0.023 0.000 1.058 52 I HN 0.086 nan 8.210 nan 0.000 0.410 53 M N 0.168 119.822 119.600 0.090 0.000 2.149 53 M HA -0.222 4.259 4.480 0.000 0.000 0.261 53 M C 2.260 178.590 176.300 0.050 0.000 1.064 53 M CA 1.676 57.049 55.300 0.121 0.000 1.102 53 M CB -1.044 31.584 32.600 0.046 0.000 1.369 53 M HN 0.037 nan 8.290 nan 0.000 0.408 54 K N 0.464 120.850 120.400 -0.023 0.000 2.148 54 K HA -0.135 4.185 4.320 0.000 0.000 0.204 54 K C 1.398 177.919 176.600 -0.132 0.000 1.050 54 K CA 1.339 57.541 56.287 -0.142 0.000 0.942 54 K CB -0.370 31.914 32.500 -0.360 0.000 0.724 54 K HN 0.266 nan 8.250 nan 0.000 0.446 55 D N -1.563 118.791 120.400 -0.076 0.000 2.269 55 D HA -0.069 4.571 4.640 0.000 0.000 0.208 55 D C 0.917 177.094 176.300 -0.206 0.000 0.963 55 D CA 0.619 54.552 54.000 -0.112 0.000 0.864 55 D CB 0.092 40.776 40.800 -0.193 0.000 0.936 55 D HN 0.148 nan 8.370 nan 0.000 0.505 56 F N 0.467 120.386 119.950 -0.052 0.000 2.456 56 F HA 0.158 4.685 4.527 0.000 0.000 0.298 56 F C 2.264 178.027 175.800 -0.062 0.000 1.104 56 F CA 0.582 58.541 58.000 -0.069 0.000 1.435 56 F CB 0.011 38.946 39.000 -0.109 0.000 1.078 56 F HN 0.009 nan 8.300 nan 0.000 0.546 57 E N 0.168 120.419 120.200 0.084 0.000 2.075 57 E HA -0.036 4.314 4.350 0.000 0.000 0.190 57 E C -0.004 176.597 176.600 0.001 0.000 0.969 57 E CA 0.556 56.972 56.400 0.025 0.000 0.815 57 E CB 0.228 29.919 29.700 -0.016 0.000 0.776 57 E HN 0.307 nan 8.360 nan 0.000 0.457 58 E N 1.556 121.743 120.200 -0.022 0.000 2.593 58 E HA 0.252 4.602 4.350 0.000 0.000 0.232 58 E C -2.573 174.036 176.600 0.014 0.000 1.026 58 E CA -2.144 54.250 56.400 -0.010 0.000 0.772 58 E CB 1.681 31.362 29.700 -0.032 0.000 1.310 58 E HN 0.082 nan 8.360 nan 0.000 0.413 59 P HA -0.059 nan 4.420 nan 0.000 0.263 59 P C 0.897 178.205 177.300 0.012 0.000 1.175 59 P CA 0.996 64.095 63.100 -0.002 0.000 0.761 59 P CB 0.619 32.320 31.700 0.000 0.000 0.794 60 G N 1.659 110.459 108.800 0.001 0.000 2.175 60 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 60 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 60 G C 1.171 176.081 174.900 0.017 0.000 0.982 60 G CA 0.378 45.478 45.100 0.000 0.000 0.641 60 G HN 0.733 nan 8.290 nan 0.000 0.527 61 H N 0.424 119.464 119.070 -0.051 0.000 2.387 61 H HA 0.091 4.647 4.556 0.000 0.000 0.299 61 H C 2.495 177.803 175.328 -0.033 0.000 1.090 61 H CA 1.621 57.646 56.048 -0.039 0.000 1.332 61 H CB 0.070 29.804 29.762 -0.045 0.000 1.386 61 H HN 0.480 nan 8.280 nan 0.000 0.516 62 L N -0.037 121.066 121.223 -0.199 0.000 2.307 62 L HA 0.053 4.394 4.340 0.000 0.000 0.211 62 L C 3.086 179.874 176.870 -0.136 0.000 1.099 62 L CA 0.494 55.206 54.840 -0.213 0.000 0.816 62 L CB -0.376 41.619 42.059 -0.106 0.000 0.952 62 L HN 0.234 nan 8.230 nan 0.000 0.455 63 A N 1.683 124.444 122.820 -0.098 0.000 1.894 63 A HA -0.231 4.089 4.320 0.000 0.000 0.220 63 A C 0.178 177.726 177.584 -0.060 0.000 1.237 63 A CA 2.493 54.491 52.037 -0.065 0.000 0.660 63 A CB -2.147 16.825 19.000 -0.047 0.000 0.835 63 A HN 0.329 nan 8.150 nan 0.000 0.461 64 P HA -0.140 nan 4.420 nan 0.000 0.216 64 P C 1.235 178.511 177.300 -0.040 0.000 1.150 64 P CA 2.252 65.322 63.100 -0.051 0.000 0.837 64 P CB -0.488 31.179 31.700 -0.056 0.000 0.786 65 T N -5.516 109.009 114.554 -0.048 0.000 3.023 65 T HA 0.483 4.833 4.350 0.000 0.000 0.253 65 T C 0.903 175.624 174.700 0.036 0.000 1.038 65 T CA 0.202 62.308 62.100 0.010 0.000 0.962 65 T CB -0.266 68.611 68.868 0.015 0.000 1.018 65 T HN 0.391 nan 8.240 nan 0.000 0.521 66 G N 1.235 110.018 108.800 -0.027 0.000 2.758 66 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 66 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 66 G C -0.967 173.885 174.900 -0.080 0.000 1.389 66 G CA -0.518 44.535 45.100 -0.078 0.000 0.845 66 G HN 0.767 nan 8.290 nan 0.000 0.572 67 L N 2.087 123.254 121.223 -0.094 0.000 2.275 67 L HA 0.715 5.055 4.340 0.000 0.000 0.288 67 L C 0.301 177.134 176.870 -0.062 0.000 1.046 67 L CA -0.731 54.099 54.840 -0.017 0.000 0.805 67 L CB 0.868 42.926 42.059 -0.002 0.000 1.193 67 L HN 0.701 nan 8.230 nan 0.000 0.426 68 H N 6.469 125.616 119.070 0.128 0.000 2.469 68 H HA 0.526 5.082 4.556 0.000 0.000 0.342 68 H C -1.168 174.263 175.328 0.171 0.000 1.115 68 H CA -0.716 55.420 56.048 0.147 0.000 1.204 68 H CB 2.473 32.285 29.762 0.085 0.000 1.492 68 H HN 0.460 nan 8.280 nan 0.000 0.499 69 L N 1.492 122.895 121.223 0.300 0.000 2.596 69 L HA 0.228 4.568 4.340 0.000 0.000 0.265 69 L C 0.420 177.385 176.870 0.158 0.000 0.962 69 L CA 0.103 55.075 54.840 0.219 0.000 0.891 69 L CB 1.200 43.367 42.059 0.181 0.000 1.248 69 L HN 1.013 nan 8.230 nan 0.000 0.410 70 G N 3.043 111.931 108.800 0.146 0.000 2.249 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.273 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.273 70 G C 1.025 175.968 174.900 0.071 0.000 1.036 70 G CA 0.838 45.986 45.100 0.081 0.000 0.824 70 G HN 1.837 nan 8.290 nan 0.000 0.504 71 G N -1.698 107.173 108.800 0.119 0.000 2.267 71 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 71 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 71 G C 0.457 175.432 174.900 0.125 0.000 0.998 71 G CA 0.503 45.672 45.100 0.116 0.000 0.620 71 G HN 1.251 nan 8.290 nan 0.000 0.529 72 I N 1.235 121.843 120.570 0.065 0.000 2.529 72 I HA 0.336 4.506 4.170 0.000 0.000 0.284 72 I C 0.742 176.758 176.117 -0.168 0.000 1.082 72 I CA -0.615 60.631 61.300 -0.091 0.000 1.406 72 I CB 1.234 39.099 38.000 -0.225 0.000 1.405 72 I HN 0.165 nan 8.210 nan 0.000 0.548 73 K N 6.087 126.297 120.400 -0.316 0.000 2.211 73 K HA 0.366 4.686 4.320 0.000 0.000 0.275 73 K C -1.629 174.697 176.600 -0.456 0.000 1.024 73 K CA -0.377 55.648 56.287 -0.438 0.000 0.887 73 K CB 0.690 32.985 32.500 -0.342 0.000 1.084 73 K HN 0.352 nan 8.250 nan 0.000 0.463 74 Y N 2.916 123.075 120.300 -0.235 0.000 2.393 74 Y HA 0.277 4.827 4.550 0.000 0.000 0.341 74 Y C 0.292 176.108 175.900 -0.139 0.000 0.988 74 Y CA -0.890 57.122 58.100 -0.147 0.000 1.078 74 Y CB 1.822 40.218 38.460 -0.108 0.000 1.203 74 Y HN 0.455 nan 8.280 nan 0.000 0.453 75 M N 4.018 123.643 119.600 0.042 0.000 2.146 75 M HA 0.339 4.819 4.480 0.000 0.000 0.352 75 M C -1.114 175.198 176.300 0.019 0.000 1.343 75 M CA -0.460 54.842 55.300 0.003 0.000 1.115 75 M CB 0.267 32.862 32.600 -0.008 0.000 1.657 75 M HN 0.478 nan 8.290 nan 0.000 0.471 76 V N 7.268 127.177 119.914 -0.008 0.000 2.655 76 V HA 0.168 4.288 4.120 0.000 0.000 0.300 76 V C 0.413 176.500 176.094 -0.013 0.000 1.044 76 V CA 0.109 62.396 62.300 -0.021 0.000 1.095 76 V CB 0.189 31.985 31.823 -0.045 0.000 0.952 76 V HN 0.872 nan 8.190 nan 0.000 0.485 77 I N 0.798 121.362 120.570 -0.009 0.000 3.457 77 I HA 0.555 4.725 4.170 0.000 0.000 0.307 77 I C -0.200 175.912 176.117 -0.008 0.000 1.138 77 I CA -1.266 60.034 61.300 -0.001 0.000 0.974 77 I CB 1.506 39.516 38.000 0.016 0.000 1.324 77 I HN 0.257 nan 8.210 nan 0.000 0.485 78 Q N 2.183 121.981 119.800 -0.003 0.000 2.275 78 Q HA 0.196 4.536 4.340 0.000 0.000 0.293 78 Q C 0.012 176.008 176.000 -0.007 0.000 1.129 78 Q CA 0.735 56.535 55.803 -0.006 0.000 0.971 78 Q CB 0.659 29.396 28.738 -0.001 0.000 1.098 78 Q HN 0.904 nan 8.270 nan 0.000 0.386 79 G N 2.632 111.424 108.800 -0.013 0.000 2.857 79 G HA2 0.362 4.322 3.960 0.000 0.000 0.217 79 G HA3 0.362 4.322 3.960 0.000 0.000 0.217 79 G C -0.986 173.916 174.900 0.004 0.000 1.357 79 G CA -0.322 44.772 45.100 -0.010 0.000 1.033 79 G HN 0.479 nan 8.290 nan 0.000 0.571 80 E N -0.301 119.911 120.200 0.020 0.000 2.186 80 E HA 0.564 4.914 4.350 0.000 0.000 0.255 80 E C 0.140 176.769 176.600 0.050 0.000 0.881 80 E CA -0.455 55.963 56.400 0.029 0.000 0.752 80 E CB 1.105 30.825 29.700 0.033 0.000 1.176 80 E HN 0.677 nan 8.360 nan 0.000 0.421 81 A N 3.070 125.911 122.820 0.036 0.000 2.573 81 A HA 0.375 4.695 4.320 0.000 0.000 0.250 81 A C 1.478 179.109 177.584 0.079 0.000 1.049 81 A CA 1.069 53.133 52.037 0.045 0.000 0.767 81 A CB -0.656 18.360 19.000 0.026 0.000 0.965 81 A HN 1.140 nan 8.150 nan 0.000 0.514 82 G N 0.974 109.857 108.800 0.137 0.000 2.189 82 G HA2 -0.048 3.912 3.960 0.000 0.000 0.267 82 G HA3 -0.048 3.912 3.960 0.000 0.000 0.267 82 G C 0.876 175.892 174.900 0.194 0.000 0.975 82 G CA 1.420 46.636 45.100 0.193 0.000 0.644 82 G HN 2.112 nan 8.290 nan 0.000 0.537 83 A N -1.715 121.217 122.820 0.187 0.000 1.933 83 A HA 0.726 5.046 4.320 0.000 0.000 0.198 83 A C 0.839 178.507 177.584 0.140 0.000 1.617 83 A CA 1.703 53.767 52.037 0.044 0.000 1.039 83 A CB 0.652 19.657 19.000 0.009 0.000 1.066 83 A HN 1.985 nan 8.150 nan 0.000 0.484 84 V N 0.336 120.393 119.914 0.237 0.000 2.808 84 V HA 0.718 4.838 4.120 0.000 0.000 0.308 84 V C -1.828 174.346 176.094 0.133 0.000 1.099 84 V CA -0.869 61.557 62.300 0.210 0.000 0.920 84 V CB 1.739 33.602 31.823 0.067 0.000 1.014 84 V HN 0.263 nan 8.190 nan 0.000 0.425 85 I N 5.671 126.271 120.570 0.049 0.000 2.530 85 I HA 0.697 4.867 4.170 0.000 0.000 0.297 85 I C 0.009 176.078 176.117 -0.079 0.000 1.011 85 I CA -0.780 60.454 61.300 -0.111 0.000 1.107 85 I CB 2.160 39.980 38.000 -0.299 0.000 1.285 85 I HN 0.641 nan 8.210 nan 0.000 0.436 86 R N 3.035 123.495 120.500 -0.068 0.000 2.744 86 R HA 0.783 5.123 4.340 0.000 0.000 0.279 86 R C -0.688 175.593 176.300 -0.033 0.000 0.977 86 R CA -0.894 55.185 56.100 -0.034 0.000 0.906 86 R CB 2.431 32.735 30.300 0.006 0.000 1.197 86 R HN 0.808 nan 8.270 nan 0.000 0.463 87 G N 1.375 110.163 108.800 -0.020 0.000 2.660 87 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 87 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 87 G C -1.331 173.630 174.900 0.102 0.000 1.369 87 G CA -0.528 44.586 45.100 0.023 0.000 0.912 87 G HN 0.127 nan 8.290 nan 0.000 0.479 88 K N 0.561 121.038 120.400 0.128 0.000 2.259 88 K HA 0.554 4.874 4.320 0.000 0.000 0.252 88 K C -0.850 175.801 176.600 0.085 0.000 0.936 88 K CA -0.784 55.565 56.287 0.104 0.000 0.810 88 K CB 2.619 35.157 32.500 0.064 0.000 1.143 88 K HN 0.626 nan 8.250 nan 0.000 0.427 89 K N 1.114 121.521 120.400 0.011 0.000 2.615 89 K HA 0.326 4.646 4.320 0.000 0.000 0.249 89 K C 0.366 176.904 176.600 -0.103 0.000 0.977 89 K CA -0.018 56.196 56.287 -0.123 0.000 0.833 89 K CB 1.089 33.391 32.500 -0.331 0.000 1.208 89 K HN 0.677 nan 8.250 nan 0.000 0.443 90 G N 2.426 111.174 108.800 -0.086 0.000 2.684 90 G HA2 -0.416 3.544 3.960 0.000 0.000 0.332 90 G HA3 -0.416 3.544 3.960 0.000 0.000 0.332 90 G C 0.831 175.708 174.900 -0.038 0.000 1.306 90 G CA 0.838 45.902 45.100 -0.060 0.000 1.002 90 G HN 0.595 nan 8.290 nan 0.000 0.545 91 S N 0.543 116.222 115.700 -0.036 0.000 2.461 91 S HA 0.279 4.749 4.470 0.000 0.000 0.228 91 S C 1.456 176.048 174.600 -0.013 0.000 1.005 91 S CA 1.725 59.921 58.200 -0.006 0.000 0.942 91 S CB -0.644 62.558 63.200 0.003 0.000 0.776 91 S HN 1.309 nan 8.310 nan 0.000 0.514 92 G N -1.062 107.663 108.800 -0.126 0.000 3.008 92 G HA2 0.703 4.663 3.960 0.000 0.000 0.181 92 G HA3 0.703 4.663 3.960 0.000 0.000 0.181 92 G C -0.040 174.496 174.900 -0.607 0.000 1.309 92 G CA -0.124 44.722 45.100 -0.423 0.000 1.009 92 G HN 0.641 nan 8.290 nan 0.000 0.584 93 G N -1.674 106.447 108.800 -1.130 0.000 2.428 93 G HA2 0.485 4.445 3.960 0.000 0.000 0.305 93 G HA3 0.485 4.445 3.960 0.000 0.000 0.305 93 G C -1.949 172.753 174.900 -0.329 0.000 1.260 93 G CA -0.161 44.653 45.100 -0.478 0.000 0.853 93 G HN 1.032 nan 8.290 nan 0.000 0.480 94 I N -0.516 119.989 120.570 -0.109 0.000 2.894 94 I HA 0.710 4.880 4.170 0.000 0.000 0.302 94 I C -1.166 174.949 176.117 -0.003 0.000 1.188 94 I CA -0.605 60.628 61.300 -0.112 0.000 1.014 94 I CB 2.522 40.195 38.000 -0.545 0.000 1.242 94 I HN 0.574 nan 8.210 nan 0.000 0.430 95 T N 7.053 121.619 114.554 0.020 0.000 2.881 95 T HA 0.627 4.977 4.350 0.000 0.000 0.290 95 T C -0.776 173.872 174.700 -0.088 0.000 1.000 95 T CA -0.311 61.783 62.100 -0.008 0.000 0.978 95 T CB 1.371 70.255 68.868 0.027 0.000 0.997 95 T HN 0.311 nan 8.240 nan 0.000 0.443 96 I N 2.604 123.092 120.570 -0.138 0.000 2.478 96 I HA 0.488 4.658 4.170 0.000 0.000 0.287 96 I C -0.322 175.757 176.117 -0.063 0.000 1.042 96 I CA -0.895 60.242 61.300 -0.271 0.000 1.067 96 I CB 2.161 39.905 38.000 -0.427 0.000 1.233 96 I HN 0.326 nan 8.210 nan 0.000 0.431 97 K N 6.452 126.775 120.400 -0.127 0.000 2.244 97 K HA 0.425 4.745 4.320 0.000 0.000 0.260 97 K C -0.801 175.639 176.600 -0.266 0.000 0.951 97 K CA -0.768 55.454 56.287 -0.109 0.000 0.826 97 K CB 1.885 34.333 32.500 -0.086 0.000 1.108 97 K HN 0.514 nan 8.250 nan 0.000 0.433 98 K N 2.715 122.805 120.400 -0.518 0.000 2.205 98 K HA 0.166 4.486 4.320 0.000 0.000 0.279 98 K C -0.486 175.938 176.600 -0.295 0.000 1.027 98 K CA -0.238 55.658 56.287 -0.651 0.000 0.932 98 K CB 1.082 32.815 32.500 -1.277 0.000 1.032 98 K HN 0.858 nan 8.250 nan 0.000 0.466 99 T N -0.200 114.274 114.554 -0.134 0.000 2.807 99 T HA 0.360 4.711 4.350 0.000 0.000 0.277 99 T C 1.356 176.044 174.700 -0.019 0.000 1.006 99 T CA -0.367 61.684 62.100 -0.081 0.000 1.006 99 T CB 1.246 70.066 68.868 -0.079 0.000 1.274 99 T HN 0.519 nan 8.240 nan 0.000 0.569 100 G N -0.275 108.507 108.800 -0.031 0.000 2.476 100 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 100 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 100 G C 1.273 176.115 174.900 -0.097 0.000 1.164 100 G CA 1.287 46.381 45.100 -0.011 0.000 0.768 100 G HN 0.683 nan 8.290 nan 0.000 0.560 101 Q N -1.340 118.308 119.800 -0.253 0.000 2.185 101 Q HA 0.607 4.947 4.340 0.000 0.000 0.234 101 Q C 0.680 176.137 176.000 -0.905 0.000 0.819 101 Q CA 0.437 55.927 55.803 -0.522 0.000 0.961 101 Q CB 1.131 29.855 28.738 -0.023 0.000 1.140 101 Q HN 0.520 nan 8.270 nan 0.000 0.492 102 A N -0.532 121.894 122.820 -0.656 0.000 2.486 102 A HA 0.789 5.109 4.320 0.000 0.000 0.277 102 A C -1.738 175.745 177.584 -0.169 0.000 1.282 102 A CA -0.451 51.236 52.037 -0.583 0.000 0.784 102 A CB 1.038 19.518 19.000 -0.867 0.000 1.350 102 A HN 0.079 nan 8.150 nan 0.000 0.454 103 L N 0.205 121.323 121.223 -0.175 0.000 2.409 103 L HA 0.525 4.865 4.340 0.000 0.000 0.272 103 L C -0.748 176.061 176.870 -0.102 0.000 0.980 103 L CA -0.394 54.371 54.840 -0.125 0.000 0.826 103 L CB 1.481 43.531 42.059 -0.015 0.000 1.268 103 L HN 0.391 nan 8.230 nan 0.000 0.407 104 V N 4.117 123.942 119.914 -0.149 0.000 2.370 104 V HA 0.476 4.596 4.120 0.000 0.000 0.279 104 V C -0.437 175.589 176.094 -0.113 0.000 1.029 104 V CA -0.459 61.806 62.300 -0.057 0.000 0.870 104 V CB 1.062 32.860 31.823 -0.042 0.000 0.984 104 V HN 0.386 nan 8.190 nan 0.000 0.451 105 F N 2.361 122.259 119.950 -0.086 0.000 2.469 105 F HA 0.798 5.325 4.527 0.000 0.000 0.332 105 F C 0.736 176.546 175.800 0.016 0.000 1.103 105 F CA -0.610 57.377 58.000 -0.022 0.000 0.979 105 F CB 2.224 41.230 39.000 0.011 0.000 1.137 105 F HN 0.551 nan 8.300 nan 0.000 0.463 106 G N 4.011 112.944 108.800 0.221 0.000 2.744 106 G HA2 0.657 4.617 3.960 0.000 0.000 0.286 106 G HA3 0.657 4.617 3.960 0.000 0.000 0.286 106 G C -1.470 173.554 174.900 0.207 0.000 1.497 106 G CA -0.454 44.756 45.100 0.184 0.000 1.070 106 G HN 0.545 nan 8.290 nan 0.000 0.539 107 I N 2.684 123.386 120.570 0.220 0.000 2.378 107 I HA 0.413 4.583 4.170 0.000 0.000 0.291 107 I C -0.326 175.901 176.117 0.183 0.000 0.992 107 I CA -1.102 60.296 61.300 0.163 0.000 1.154 107 I CB 1.592 39.681 38.000 0.148 0.000 1.315 107 I HN 0.652 nan 8.210 nan 0.000 0.448 108 Y N 3.875 124.222 120.300 0.078 0.000 2.621 108 Y HA 0.887 5.437 4.550 0.000 0.000 0.334 108 Y C -0.722 175.216 175.900 0.063 0.000 1.074 108 Y CA -1.122 57.013 58.100 0.059 0.000 1.149 108 Y CB 1.223 39.706 38.460 0.039 0.000 1.302 108 Y HN 0.440 nan 8.280 nan 0.000 0.501 109 E N 0.040 120.337 120.200 0.161 0.000 2.429 109 E HA 0.306 4.656 4.350 0.000 0.000 0.276 109 E C -1.795 174.900 176.600 0.159 0.000 0.953 109 E CA -1.031 55.408 56.400 0.065 0.000 0.787 109 E CB 1.846 31.570 29.700 0.040 0.000 1.307 109 E HN 0.666 nan 8.360 nan 0.000 0.458 110 E N 1.646 121.905 120.200 0.099 0.000 2.414 110 E HA 0.117 4.467 4.350 0.000 0.000 0.263 110 E C -1.738 174.904 176.600 0.069 0.000 1.000 110 E CA -0.903 55.553 56.400 0.093 0.000 0.914 110 E CB 0.683 30.416 29.700 0.055 0.000 0.948 110 E HN 0.219 nan 8.360 nan 0.000 0.444 111 P HA 0.138 nan 4.420 nan 0.000 0.254 111 P C -0.726 176.614 177.300 0.067 0.000 1.620 111 P CA -0.231 62.905 63.100 0.061 0.000 1.050 111 P CB 0.239 31.959 31.700 0.034 0.000 1.539 112 V N 1.532 121.509 119.914 0.104 0.000 2.740 112 V HA 0.122 4.242 4.120 0.000 0.000 0.303 112 V C 1.240 177.346 176.094 0.020 0.000 1.054 112 V CA 0.390 62.733 62.300 0.072 0.000 1.106 112 V CB 0.828 32.728 31.823 0.127 0.000 0.957 112 V HN 0.352 nan 8.190 nan 0.000 0.486 113 T N 3.167 117.643 114.554 -0.131 0.000 2.928 113 T HA 0.383 4.733 4.350 0.000 0.000 0.284 113 T C -1.607 172.721 174.700 -0.620 0.000 1.008 113 T CA -1.949 60.000 62.100 -0.251 0.000 1.057 113 T CB 1.685 70.465 68.868 -0.147 0.000 1.018 113 T HN 0.481 nan 8.240 nan 0.000 0.493 114 P HA -0.066 nan 4.420 nan 0.000 0.216 114 P C 1.774 178.845 177.300 -0.382 0.000 1.150 114 P CA 1.457 64.100 63.100 -0.763 0.000 0.837 114 P CB -0.521 31.014 31.700 -0.275 0.000 0.786 115 G N -0.059 108.595 108.800 -0.242 0.000 2.422 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 115 G C 1.736 176.551 174.900 -0.141 0.000 1.140 115 G CA 0.566 45.578 45.100 -0.145 0.000 0.775 115 G HN 0.336 nan 8.290 nan 0.000 0.545 116 Q N -0.565 119.130 119.800 -0.176 0.000 2.083 116 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 116 Q C 2.568 178.497 176.000 -0.118 0.000 0.969 116 Q CA 1.431 57.158 55.803 -0.126 0.000 0.838 116 Q CB -0.420 28.253 28.738 -0.110 0.000 0.900 116 Q HN 0.444 nan 8.270 nan 0.000 0.436 117 C N 1.095 120.283 119.300 -0.186 0.000 2.432 117 C HA -0.108 4.352 4.460 0.000 0.000 0.277 117 C C 2.372 177.328 174.990 -0.056 0.000 1.249 117 C CA 1.150 60.114 59.018 -0.090 0.000 1.725 117 C CB -1.253 26.430 27.740 -0.094 0.000 2.028 117 C HN 0.595 nan 8.230 nan 0.000 0.477 118 N N 0.861 119.508 118.700 -0.089 0.000 2.061 118 N HA -0.207 4.533 4.740 0.000 0.000 0.193 118 N C 1.781 177.268 175.510 -0.039 0.000 1.030 118 N CA 1.993 55.013 53.050 -0.051 0.000 0.856 118 N CB -0.844 37.610 38.487 -0.055 0.000 1.023 118 N HN 0.738 nan 8.380 nan 0.000 0.424 119 M N 0.847 120.419 119.600 -0.047 0.000 2.089 119 M HA -0.182 4.298 4.480 0.000 0.000 0.257 119 M C 1.670 177.955 176.300 -0.025 0.000 1.071 119 M CA 1.737 57.016 55.300 -0.035 0.000 1.096 119 M CB -0.156 32.419 32.600 -0.041 0.000 1.330 119 M HN -0.088 nan 8.290 nan 0.000 0.403 120 V N 0.111 120.009 119.914 -0.026 0.000 2.358 120 V HA -0.204 3.916 4.120 0.000 0.000 0.246 120 V C 2.456 178.545 176.094 -0.008 0.000 1.047 120 V CA 1.551 63.839 62.300 -0.019 0.000 1.035 120 V CB -0.427 31.386 31.823 -0.017 0.000 0.658 120 V HN 0.470 nan 8.190 nan 0.000 0.452 121 V N -0.311 119.601 119.914 -0.003 0.000 2.427 121 V HA -0.198 3.922 4.120 0.000 0.000 0.248 121 V C 2.600 178.692 176.094 -0.002 0.000 1.051 121 V CA 1.912 64.212 62.300 -0.000 0.000 1.048 121 V CB -0.511 31.311 31.823 -0.003 0.000 0.666 121 V HN 0.546 nan 8.190 nan 0.000 0.456 122 E N 0.534 120.731 120.200 -0.005 0.000 2.072 122 E HA -0.221 4.129 4.350 0.000 0.000 0.191 122 E C 2.415 179.024 176.600 0.015 0.000 0.985 122 E CA 1.274 57.674 56.400 -0.001 0.000 0.801 122 E CB -0.109 29.588 29.700 -0.006 0.000 0.750 122 E HN 0.541 nan 8.360 nan 0.000 0.452 123 R N -0.008 120.500 120.500 0.013 0.000 2.091 123 R HA -0.158 4.182 4.340 0.000 0.000 0.238 123 R C 2.356 178.693 176.300 0.061 0.000 1.136 123 R CA 1.160 57.276 56.100 0.026 0.000 0.959 123 R CB -0.187 30.114 30.300 0.002 0.000 0.856 123 R HN 0.095 nan 8.270 nan 0.000 0.437 124 L N 0.179 121.432 121.223 0.050 0.000 2.093 124 L HA 0.021 4.361 4.340 0.000 0.000 0.208 124 L C 2.382 179.336 176.870 0.140 0.000 1.085 124 L CA 2.115 57.010 54.840 0.092 0.000 0.755 124 L CB -1.245 40.843 42.059 0.048 0.000 0.904 124 L HN 0.411 nan 8.230 nan 0.000 0.435 125 G N -0.891 107.951 108.800 0.069 0.000 2.433 125 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 125 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 125 G C 1.361 176.295 174.900 0.057 0.000 1.186 125 G CA 0.963 46.086 45.100 0.039 0.000 0.779 125 G HN 0.432 nan 8.290 nan 0.000 0.543 126 D N -0.606 119.832 120.400 0.064 0.000 2.116 126 D HA -0.235 4.405 4.640 0.000 0.000 0.193 126 D C 2.048 178.406 176.300 0.097 0.000 0.998 126 D CA 1.248 55.286 54.000 0.062 0.000 0.836 126 D CB -0.443 40.394 40.800 0.060 0.000 0.951 126 D HN 0.331 nan 8.370 nan 0.000 0.449 127 Y N 0.736 121.049 120.300 0.021 0.000 2.081 127 Y HA -0.193 4.357 4.550 0.000 0.000 0.280 127 Y C 2.110 178.038 175.900 0.047 0.000 1.163 127 Y CA 1.842 59.964 58.100 0.038 0.000 1.135 127 Y CB -0.508 37.981 38.460 0.049 0.000 0.970 127 Y HN 0.066 nan 8.280 nan 0.000 0.498 128 L N -0.517 120.705 121.223 -0.001 0.000 2.005 128 L HA -0.205 4.135 4.340 0.000 0.000 0.207 128 L C 2.533 179.361 176.870 -0.071 0.000 1.072 128 L CA 1.471 56.268 54.840 -0.072 0.000 0.744 128 L CB -0.645 41.454 42.059 0.068 0.000 0.895 128 L HN 0.234 nan 8.230 nan 0.000 0.433 129 I N 0.272 120.824 120.570 -0.031 0.000 2.248 129 I HA -0.344 3.826 4.170 0.000 0.000 0.248 129 I C 2.201 178.290 176.117 -0.046 0.000 1.107 129 I CA 1.562 62.843 61.300 -0.031 0.000 1.373 129 I CB -0.382 37.606 38.000 -0.020 0.000 1.055 129 I HN 0.355 nan 8.210 nan 0.000 0.418 130 D N 0.808 121.172 120.400 -0.060 0.000 2.149 130 D HA -0.234 4.406 4.640 0.000 0.000 0.198 130 D C 1.926 178.172 176.300 -0.091 0.000 0.990 130 D CA 1.449 55.410 54.000 -0.065 0.000 0.839 130 D CB 0.022 40.781 40.800 -0.069 0.000 0.948 130 D HN 0.367 nan 8.370 nan 0.000 0.460 131 Q N -1.296 118.419 119.800 -0.142 0.000 2.280 131 Q HA 0.271 4.611 4.340 0.000 0.000 0.202 131 Q C 0.985 176.943 176.000 -0.071 0.000 0.903 131 Q CA 0.373 56.099 55.803 -0.129 0.000 0.948 131 Q CB 0.759 29.378 28.738 -0.199 0.000 1.058 131 Q HN 0.395 nan 8.270 nan 0.000 0.493 132 G N 0.264 109.035 108.800 -0.049 0.000 2.143 132 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 132 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 132 G C -0.052 174.845 174.900 -0.004 0.000 0.981 132 G CA -0.139 44.946 45.100 -0.024 0.000 0.665 132 G HN 0.175 nan 8.290 nan 0.000 0.528 133 L N 0.000 121.227 121.223 0.007 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.878 54.840 0.063 0.000 0.813 133 L CB 0.000 42.170 42.059 0.185 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502