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 1nwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.885 68.868 0.029 0.000 0.612 2 E N 2.342 122.570 120.200 0.047 0.000 2.105 2 E HA 0.407 4.763 4.350 0.008 0.000 0.285 2 E C -0.074 176.566 176.600 0.068 0.000 1.055 2 E CA -0.332 56.111 56.400 0.072 0.000 0.843 2 E CB 0.760 30.505 29.700 0.075 0.000 1.067 2 E HN 0.352 nan 8.360 nan 0.000 0.398 3 L N 1.977 123.242 121.223 0.069 0.000 2.469 3 L HA 0.342 4.687 4.340 0.008 0.000 0.253 3 L C 1.021 177.862 176.870 -0.048 0.000 1.143 3 L CA -0.583 54.250 54.840 -0.013 0.000 0.804 3 L CB 0.778 42.792 42.059 -0.076 0.000 1.214 3 L HN 0.528 nan 8.230 nan 0.000 0.476 4 T N -3.415 111.045 114.554 -0.157 0.000 2.936 4 T HA 0.209 4.564 4.350 0.008 0.000 0.282 4 T C 0.722 175.108 174.700 -0.524 0.000 1.003 4 T CA -0.831 61.161 62.100 -0.180 0.000 1.005 4 T CB 1.754 70.569 68.868 -0.089 0.000 1.097 4 T HN 0.620 nan 8.240 nan 0.000 0.532 5 K N -0.508 119.643 120.400 -0.415 0.000 2.063 5 K HA -0.119 4.206 4.320 0.008 0.000 0.208 5 K C 2.074 178.470 176.600 -0.341 0.000 1.048 5 K CA 1.530 57.545 56.287 -0.453 0.000 0.928 5 K CB -0.585 31.955 32.500 0.067 0.000 0.713 5 K HN 0.702 nan 8.250 nan 0.000 0.442 6 c N 0.826 119.268 118.600 -0.263 0.000 2.440 6 c HA -0.024 4.551 4.570 0.008 0.000 0.278 6 c C 2.547 176.365 174.090 -0.452 0.000 1.295 6 c CA 0.795 56.901 56.329 -0.372 0.000 1.738 6 c CB -0.522 41.835 42.510 -0.254 0.000 1.987 6 c HN 0.529 nan 8.230 nan 0.000 0.492 7 K N 1.289 121.531 120.400 -0.263 0.000 2.026 7 K HA -0.083 4.242 4.320 0.008 0.000 0.208 7 K C 1.801 178.296 176.600 -0.175 0.000 1.048 7 K CA 1.668 57.863 56.287 -0.152 0.000 0.929 7 K CB -0.771 31.661 32.500 -0.113 0.000 0.713 7 K HN 0.290 nan 8.250 nan 0.000 0.439 8 V N 0.414 120.162 119.914 -0.278 0.000 2.287 8 V HA -0.255 3.871 4.120 0.008 0.000 0.248 8 V C 2.283 178.280 176.094 -0.161 0.000 1.053 8 V CA 2.150 64.307 62.300 -0.238 0.000 1.027 8 V CB -0.729 30.870 31.823 -0.375 0.000 0.646 8 V HN 0.343 nan 8.190 nan 0.000 0.447 9 S N -1.127 114.452 115.700 -0.202 0.000 2.359 9 S HA -0.251 4.224 4.470 0.008 0.000 0.223 9 S C 1.923 176.488 174.600 -0.058 0.000 1.039 9 S CA 1.777 59.895 58.200 -0.136 0.000 1.042 9 S CB -0.451 62.618 63.200 -0.219 0.000 0.915 9 S HN 0.683 nan 8.310 nan 0.000 0.439 10 H N 0.811 119.864 119.070 -0.030 0.000 2.423 10 H HA 0.174 4.736 4.556 0.009 0.000 0.297 10 H C 2.283 177.593 175.328 -0.028 0.000 1.075 10 H CA 0.999 57.034 56.048 -0.023 0.000 1.342 10 H CB -0.777 28.970 29.762 -0.024 0.000 1.395 10 H HN 0.433 nan 8.280 nan 0.000 0.530 11 A N 1.323 124.182 122.820 0.064 0.000 1.968 11 A HA -0.027 4.298 4.320 0.008 0.000 0.217 11 A C 2.215 179.799 177.584 0.000 0.000 1.169 11 A CA 1.143 53.194 52.037 0.023 0.000 0.638 11 A CB -0.600 18.399 19.000 -0.000 0.000 0.812 11 A HN 0.503 nan 8.150 nan 0.000 0.446 12 I N -4.630 115.931 120.570 -0.015 0.000 3.928 12 I HA 0.174 4.349 4.170 0.008 0.000 0.335 12 I C 1.105 177.197 176.117 -0.042 0.000 1.325 12 I CA 0.052 61.320 61.300 -0.053 0.000 1.107 12 I CB -0.086 37.850 38.000 -0.107 0.000 1.014 12 I HN 0.006 nan 8.210 nan 0.000 0.400 13 K N 1.470 121.874 120.400 0.006 0.000 2.259 13 K HA -0.265 4.060 4.320 0.008 0.000 0.206 13 K C 1.016 177.619 176.600 0.004 0.000 1.044 13 K CA 2.251 58.554 56.287 0.026 0.000 0.931 13 K CB -0.309 32.215 32.500 0.041 0.000 0.726 13 K HN 0.389 nan 8.250 nan 0.000 0.467 14 D N 0.259 120.639 120.400 -0.032 0.000 2.336 14 D HA 0.030 4.676 4.640 0.008 0.000 0.229 14 D C 1.117 177.369 176.300 -0.081 0.000 1.061 14 D CA 0.198 54.167 54.000 -0.052 0.000 0.875 14 D CB 0.173 40.928 40.800 -0.075 0.000 0.904 14 D HN 0.182 nan 8.370 nan 0.000 0.525 15 I N -0.683 119.840 120.570 -0.079 0.000 4.057 15 I HA 0.049 4.224 4.170 0.008 0.000 0.334 15 I C -0.077 176.104 176.117 0.108 0.000 1.308 15 I CA -0.156 61.099 61.300 -0.076 0.000 1.125 15 I CB 0.369 38.194 38.000 -0.292 0.000 1.034 15 I HN -0.205 nan 8.210 nan 0.000 0.401 16 D N 1.140 121.599 120.400 0.098 0.000 2.520 16 D HA 0.151 4.796 4.640 0.008 0.000 0.243 16 D C 1.272 177.673 176.300 0.168 0.000 1.160 16 D CA 1.679 55.772 54.000 0.154 0.000 0.877 16 D CB 0.527 41.392 40.800 0.109 0.000 1.150 16 D HN 0.498 nan 8.370 nan 0.000 0.494 17 G N 3.196 112.108 108.800 0.186 0.000 2.267 17 G HA2 -0.359 3.606 3.960 0.008 0.000 0.257 17 G HA3 -0.359 3.606 3.960 0.008 0.000 0.257 17 G C 0.347 175.352 174.900 0.176 0.000 0.998 17 G CA 0.426 45.615 45.100 0.148 0.000 0.620 17 G HN 0.638 nan 8.290 nan 0.000 0.529 18 Y N 1.411 121.766 120.300 0.092 0.000 2.712 18 Y HA 0.324 4.872 4.550 -0.003 0.000 0.333 18 Y C 1.399 177.356 175.900 0.094 0.000 1.225 18 Y CA 1.164 59.312 58.100 0.080 0.000 1.499 18 Y CB 0.536 39.038 38.460 0.069 0.000 1.288 18 Y HN 0.477 nan 8.280 nan 0.000 0.575 19 Q N 3.709 123.141 119.800 -0.612 0.000 2.377 19 Q HA -0.261 4.084 4.340 0.008 0.000 0.234 19 Q C 0.951 176.856 176.000 -0.158 0.000 0.847 19 Q CA 2.076 57.614 55.803 -0.443 0.000 1.280 19 Q CB -1.501 26.971 28.738 -0.442 0.000 1.717 19 Q HN 1.511 nan 8.270 nan 0.000 0.579 20 G N -2.121 106.636 108.800 -0.072 0.000 2.217 20 G HA2 -0.265 3.700 3.960 0.008 0.000 0.246 20 G HA3 -0.265 3.700 3.960 0.008 0.000 0.246 20 G C -0.058 174.844 174.900 0.002 0.000 0.990 20 G CA -0.053 45.034 45.100 -0.021 0.000 0.627 20 G HN 0.386 nan 8.290 nan 0.000 0.522 21 I N 2.996 123.567 120.570 0.002 0.000 2.396 21 I HA 0.448 4.623 4.170 0.008 0.000 0.289 21 I C 1.296 177.477 176.117 0.106 0.000 1.056 21 I CA -0.626 60.653 61.300 -0.035 0.000 1.365 21 I CB 0.296 38.161 38.000 -0.226 0.000 1.407 21 I HN 0.429 nan 8.210 nan 0.000 0.509 22 S N 6.197 121.948 115.700 0.084 0.000 2.655 22 S HA 0.395 4.870 4.470 0.008 0.000 0.265 22 S C 1.261 175.989 174.600 0.213 0.000 1.240 22 S CA -0.684 57.602 58.200 0.145 0.000 0.986 22 S CB 1.277 64.544 63.200 0.111 0.000 0.985 22 S HN 0.578 nan 8.310 nan 0.000 0.562 23 L N 0.333 121.680 121.223 0.206 0.000 2.042 23 L HA -0.119 4.226 4.340 0.008 0.000 0.210 23 L C 2.354 179.350 176.870 0.210 0.000 1.076 23 L CA 1.317 56.289 54.840 0.220 0.000 0.749 23 L CB -0.647 41.505 42.059 0.155 0.000 0.893 23 L HN 0.714 nan 8.230 nan 0.000 0.432 24 L N -0.857 120.474 121.223 0.180 0.000 2.083 24 L HA -0.227 4.118 4.340 0.008 0.000 0.209 24 L C 2.354 179.304 176.870 0.132 0.000 1.083 24 L CA 1.434 56.402 54.840 0.213 0.000 0.752 24 L CB -0.720 41.468 42.059 0.216 0.000 0.899 24 L HN 0.334 nan 8.230 nan 0.000 0.433 25 E N -0.518 119.724 120.200 0.071 0.000 2.072 25 E HA -0.216 4.139 4.350 0.008 0.000 0.191 25 E C 2.097 178.602 176.600 -0.159 0.000 0.985 25 E CA 1.339 57.715 56.400 -0.039 0.000 0.801 25 E CB -0.158 29.543 29.700 0.001 0.000 0.750 25 E HN 0.454 nan 8.360 nan 0.000 0.452 26 W N 0.825 122.080 121.300 -0.075 0.000 2.363 26 W HA -0.147 4.567 4.660 0.090 0.000 0.296 26 W C 2.530 178.955 176.519 -0.156 0.000 1.212 26 W CA 0.990 58.250 57.345 -0.141 0.000 1.260 26 W CB -0.042 29.361 29.460 -0.096 0.000 1.131 26 W HN 0.090 nan 8.180 nan 0.000 0.530 27 A N -0.953 121.960 122.820 0.154 0.000 1.933 27 A HA -0.264 4.061 4.320 0.008 0.000 0.218 27 A C 1.873 179.313 177.584 -0.239 0.000 1.175 27 A CA 1.712 53.838 52.037 0.150 0.000 0.628 27 A CB -1.484 17.695 19.000 0.299 0.000 0.814 27 A HN 0.457 nan 8.150 nan 0.000 0.444 28 c N -1.170 116.951 118.600 -0.798 0.000 2.473 28 c HA -0.039 4.536 4.570 0.008 0.000 0.279 28 c C 2.644 176.341 174.090 -0.656 0.000 1.250 28 c CA 1.276 56.584 56.329 -1.700 0.000 1.713 28 c CB -1.362 40.207 42.510 -1.570 0.000 2.066 28 c HN 0.409 nan 8.230 nan 0.000 0.474 29 V N 1.632 121.346 119.914 -0.334 0.000 2.282 29 V HA -0.264 3.861 4.120 0.008 0.000 0.249 29 V C 2.529 178.553 176.094 -0.117 0.000 1.057 29 V CA 2.516 64.723 62.300 -0.155 0.000 1.032 29 V CB -0.762 30.883 31.823 -0.297 0.000 0.645 29 V HN 0.622 nan 8.190 nan 0.000 0.447 30 L N -1.377 119.787 121.223 -0.098 0.000 2.083 30 L HA -0.202 4.143 4.340 0.008 0.000 0.209 30 L C 2.401 179.038 176.870 -0.390 0.000 1.083 30 L CA 1.935 56.698 54.840 -0.127 0.000 0.752 30 L CB -0.692 41.365 42.059 -0.004 0.000 0.899 30 L HN 0.395 nan 8.230 nan 0.000 0.433 31 F N 0.548 120.107 119.950 -0.650 0.000 2.095 31 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 31 F C 2.677 178.107 175.800 -0.617 0.000 1.104 31 F CA 1.736 59.148 58.000 -0.982 0.000 1.232 31 F CB -0.314 38.166 39.000 -0.867 0.000 0.987 31 F HN 0.142 nan 8.300 nan 0.000 0.475 32 H N -1.202 117.675 119.070 -0.322 0.000 2.551 32 H HA 0.066 4.622 4.556 -0.001 0.000 0.266 32 H C 2.010 177.226 175.328 -0.187 0.000 0.977 32 H CA 1.347 57.277 56.048 -0.197 0.000 1.163 32 H CB -0.300 29.462 29.762 -0.000 0.000 1.381 32 H HN 0.298 nan 8.280 nan 0.000 0.581 33 T N -0.552 113.939 114.554 -0.106 0.000 2.983 33 T HA -0.040 4.315 4.350 0.008 0.000 0.250 33 T C 1.826 176.482 174.700 -0.072 0.000 1.037 33 T CA 1.310 63.412 62.100 0.003 0.000 1.142 33 T CB 0.214 69.181 68.868 0.165 0.000 0.876 33 T HN 0.448 nan 8.240 nan 0.000 0.455 34 S N -0.794 114.789 115.700 -0.195 0.000 2.817 34 S HA 0.435 4.910 4.470 0.008 0.000 0.262 34 S C 1.400 175.825 174.600 -0.291 0.000 1.051 34 S CA 0.532 58.628 58.200 -0.173 0.000 1.185 34 S CB 0.383 63.538 63.200 -0.075 0.000 1.152 34 S HN 0.627 nan 8.310 nan 0.000 0.653 35 G N 1.279 109.722 108.800 -0.595 0.000 2.221 35 G HA2 -0.315 3.650 3.960 0.008 0.000 0.265 35 G HA3 -0.315 3.650 3.960 0.008 0.000 0.265 35 G C 0.321 175.008 174.900 -0.355 0.000 1.041 35 G CA 0.188 44.827 45.100 -0.768 0.000 0.807 35 G HN 0.850 nan 8.290 nan 0.000 0.502 36 Y N -2.369 117.814 120.300 -0.194 0.000 4.753 36 Y HA -0.197 4.351 4.550 -0.004 0.000 0.232 36 Y C 1.005 176.861 175.900 -0.073 0.000 1.029 36 Y CA 0.557 58.597 58.100 -0.100 0.000 1.996 36 Y CB -2.037 36.413 38.460 -0.016 0.000 1.602 36 Y HN 0.577 nan 8.280 nan 0.000 0.621 37 D N 1.072 121.494 120.400 0.037 0.000 2.374 37 D HA 0.181 4.826 4.640 0.008 0.000 0.240 37 D C 1.332 177.652 176.300 0.034 0.000 1.229 37 D CA 0.816 54.835 54.000 0.031 0.000 0.895 37 D CB 0.823 41.623 40.800 -0.001 0.000 1.046 37 D HN 0.379 nan 8.370 nan 0.000 0.498 38 T N 1.071 115.652 114.554 0.045 0.000 2.946 38 T HA -0.215 4.140 4.350 0.008 0.000 0.271 38 T C 1.172 175.915 174.700 0.072 0.000 1.104 38 T CA 1.183 63.317 62.100 0.056 0.000 1.114 38 T CB -0.065 68.834 68.868 0.051 0.000 0.867 38 T HN 0.467 nan 8.240 nan 0.000 0.513 39 Q N 0.532 120.367 119.800 0.058 0.000 2.198 39 Q HA 0.545 4.890 4.340 0.008 0.000 0.209 39 Q C 0.592 176.622 176.000 0.050 0.000 0.848 39 Q CA -0.378 55.463 55.803 0.064 0.000 0.974 39 Q CB 0.566 29.334 28.738 0.050 0.000 1.115 39 Q HN 0.653 nan 8.270 nan 0.000 0.494 40 A N 0.973 123.816 122.820 0.038 0.000 2.511 40 A HA 0.290 4.615 4.320 0.008 0.000 0.242 40 A C -0.147 177.433 177.584 -0.006 0.000 1.069 40 A CA 0.217 52.259 52.037 0.008 0.000 0.763 40 A CB 0.415 19.413 19.000 -0.003 0.000 1.001 40 A HN 0.129 nan 8.150 nan 0.000 0.498 41 V N 4.074 123.951 119.914 -0.061 0.000 2.488 41 V HA 0.371 4.496 4.120 0.008 0.000 0.293 41 V C -0.659 175.345 176.094 -0.149 0.000 1.027 41 V CA -0.419 61.783 62.300 -0.164 0.000 0.862 41 V CB 1.634 33.353 31.823 -0.173 0.000 1.008 41 V HN 0.669 nan 8.190 nan 0.000 0.428 42 V N 4.968 124.783 119.914 -0.165 0.000 2.444 42 V HA 0.521 4.646 4.120 0.008 0.000 0.294 42 V C -0.190 175.818 176.094 -0.143 0.000 1.022 42 V CA -0.606 61.623 62.300 -0.119 0.000 0.850 42 V CB 1.933 33.709 31.823 -0.078 0.000 0.992 42 V HN 0.871 nan 8.190 nan 0.000 0.426 43 N N 4.962 123.588 118.700 -0.123 0.000 2.443 43 N HA 0.390 5.135 4.740 0.008 0.000 0.269 43 N C -1.865 173.592 175.510 -0.088 0.000 0.985 43 N CA -0.242 52.737 53.050 -0.117 0.000 0.921 43 N CB 2.002 40.421 38.487 -0.114 0.000 1.195 43 N HN 0.924 nan 8.380 nan 0.000 0.492 44 D N 2.374 122.721 120.400 -0.089 0.000 2.717 44 D HA 0.138 4.783 4.640 0.008 0.000 0.223 44 D C -0.549 175.699 176.300 -0.085 0.000 1.240 44 D CA -0.268 53.686 54.000 -0.076 0.000 0.801 44 D CB 0.883 41.645 40.800 -0.065 0.000 1.556 44 D HN 0.814 nan 8.370 nan 0.000 0.462 45 N N 1.303 119.957 118.700 -0.077 0.000 2.776 45 N HA -0.205 4.540 4.740 0.008 0.000 0.249 45 N C 0.864 176.302 175.510 -0.120 0.000 1.111 45 N CA 1.160 54.160 53.050 -0.084 0.000 0.711 45 N CB -1.348 37.092 38.487 -0.078 0.000 1.065 45 N HN 1.096 nan 8.380 nan 0.000 0.556 46 G N -1.059 107.668 108.800 -0.122 0.000 2.179 46 G HA2 -0.299 3.667 3.960 0.008 0.000 0.257 46 G HA3 -0.299 3.667 3.960 0.008 0.000 0.257 46 G C -0.124 174.613 174.900 -0.272 0.000 1.010 46 G CA 0.907 45.906 45.100 -0.169 0.000 0.736 46 G HN 1.469 nan 8.290 nan 0.000 0.513 47 S N -1.825 113.740 115.700 -0.224 0.000 2.579 47 S HA 0.839 5.314 4.470 0.008 0.000 0.272 47 S C -0.758 173.765 174.600 -0.129 0.000 1.141 47 S CA -0.035 58.019 58.200 -0.244 0.000 0.843 47 S CB 2.589 65.618 63.200 -0.286 0.000 1.122 47 S HN 0.724 nan 8.310 nan 0.000 0.468 48 T N 1.822 116.341 114.554 -0.059 0.000 2.848 48 T HA 0.498 4.854 4.350 0.008 0.000 0.285 48 T C -1.102 173.553 174.700 -0.076 0.000 0.995 48 T CA -0.735 61.288 62.100 -0.128 0.000 0.970 48 T CB 1.307 70.026 68.868 -0.248 0.000 0.976 48 T HN 0.673 nan 8.240 nan 0.000 0.441 49 E N 2.186 122.301 120.200 -0.141 0.000 2.175 49 E HA 0.425 4.781 4.350 0.008 0.000 0.278 49 E C -1.198 175.353 176.600 -0.082 0.000 0.969 49 E CA -0.698 55.724 56.400 0.035 0.000 0.796 49 E CB 1.422 31.154 29.700 0.053 0.000 1.104 49 E HN 0.533 nan 8.360 nan 0.000 0.395 50 Y N 0.462 120.837 120.300 0.124 0.000 2.485 50 Y HA 0.482 5.035 4.550 0.006 0.000 0.345 50 Y C 0.985 176.971 175.900 0.143 0.000 0.998 50 Y CA -0.127 58.042 58.100 0.115 0.000 1.059 50 Y CB 1.969 40.494 38.460 0.109 0.000 1.234 50 Y HN 0.842 nan 8.280 nan 0.000 0.461 51 G N 1.276 110.234 108.800 0.263 0.000 2.692 51 G HA2 -0.320 3.645 3.960 0.008 0.000 0.248 51 G HA3 -0.320 3.645 3.960 0.008 0.000 0.248 51 G C 0.571 175.564 174.900 0.155 0.000 1.340 51 G CA 0.149 45.370 45.100 0.201 0.000 0.896 51 G HN 0.844 nan 8.290 nan 0.000 0.570 52 L N -0.874 120.411 121.223 0.103 0.000 2.021 52 L HA 0.029 4.375 4.340 0.008 0.000 0.215 52 L C 2.526 179.325 176.870 -0.119 0.000 1.074 52 L CA 3.052 57.852 54.840 -0.067 0.000 0.760 52 L CB -0.652 41.282 42.059 -0.209 0.000 0.889 52 L HN 0.535 nan 8.230 nan 0.000 0.433 53 F N -1.152 118.912 119.950 0.190 0.000 2.797 53 F HA 0.135 4.657 4.527 -0.009 0.000 0.302 53 F C 0.964 177.065 175.800 0.501 0.000 1.130 53 F CA -0.171 58.053 58.000 0.374 0.000 1.387 53 F CB -0.138 39.059 39.000 0.328 0.000 1.107 53 F HN 0.038 nan 8.300 nan 0.000 0.577 54 Q N 1.027 121.094 119.800 0.445 0.000 2.452 54 Q HA -0.204 4.141 4.340 0.008 0.000 0.318 54 Q C -0.338 175.904 176.000 0.402 0.000 1.386 54 Q CA 0.582 56.593 55.803 0.347 0.000 0.872 54 Q CB -1.971 26.921 28.738 0.257 0.000 1.151 54 Q HN 0.476 nan 8.270 nan 0.000 0.417 55 I N 0.317 121.118 120.570 0.385 0.000 2.471 55 I HA 0.077 4.252 4.170 0.008 0.000 0.286 55 I C 1.173 177.510 176.117 0.368 0.000 1.079 55 I CA 0.082 61.535 61.300 0.254 0.000 1.398 55 I CB 1.133 39.224 38.000 0.152 0.000 1.403 55 I HN 0.083 nan 8.210 nan 0.000 0.530 56 S N 3.515 119.454 115.700 0.398 0.000 2.592 56 S HA 0.055 4.530 4.470 0.008 0.000 0.271 56 S C 0.822 175.690 174.600 0.447 0.000 1.326 56 S CA -0.728 57.729 58.200 0.429 0.000 1.024 56 S CB 0.687 64.124 63.200 0.395 0.000 0.921 56 S HN 0.726 nan 8.310 nan 0.000 0.527 57 D N 2.732 123.342 120.400 0.349 0.000 2.340 57 D HA -0.010 4.635 4.640 0.008 0.000 0.220 57 D C 1.517 177.940 176.300 0.206 0.000 1.039 57 D CA 0.136 54.309 54.000 0.288 0.000 0.866 57 D CB -0.179 40.826 40.800 0.342 0.000 0.913 57 D HN 0.530 nan 8.370 nan 0.000 0.523 58 R N -0.886 119.609 120.500 -0.008 0.000 2.120 58 R HA -0.070 4.275 4.340 0.008 0.000 0.234 58 R C 0.466 176.467 176.300 -0.498 0.000 1.123 58 R CA 1.333 57.214 56.100 -0.365 0.000 0.975 58 R CB -0.004 29.881 30.300 -0.691 0.000 0.866 58 R HN 0.200 nan 8.270 nan 0.000 0.446 59 F N -4.179 115.723 119.950 -0.080 0.000 2.764 59 F HA 0.188 4.719 4.527 0.006 0.000 0.342 59 F C 0.837 176.239 175.800 -0.665 0.000 0.873 59 F CA -0.810 56.883 58.000 -0.511 0.000 1.086 59 F CB -0.343 38.061 39.000 -0.994 0.000 0.937 59 F HN -0.054 nan 8.300 nan 0.000 0.623 60 W N 0.733 122.153 121.300 0.200 0.000 2.539 60 W HA 0.264 4.937 4.660 0.021 0.000 0.281 60 W C 0.880 177.421 176.519 0.038 0.000 1.220 60 W CA 0.366 57.764 57.345 0.089 0.000 1.332 60 W CB -0.469 29.009 29.460 0.031 0.000 1.095 60 W HN 0.021 nan 8.180 nan 0.000 0.571 61 c N -0.738 117.980 118.600 0.197 0.000 2.994 61 c HA 0.677 5.252 4.570 0.008 0.000 0.304 61 c C -0.386 173.723 174.090 0.031 0.000 1.273 61 c CA -1.860 54.511 56.329 0.071 0.000 1.537 61 c CB 1.318 43.828 42.510 0.001 0.000 2.001 61 c HN 0.135 nan 8.230 nan 0.000 0.471 62 K N 1.875 122.267 120.400 -0.013 0.000 2.248 62 K HA 0.559 4.884 4.320 0.008 0.000 0.281 62 K C 0.151 176.736 176.600 -0.025 0.000 1.054 62 K CA 0.275 56.553 56.287 -0.014 0.000 0.903 62 K CB 0.801 33.283 32.500 -0.029 0.000 1.077 62 K HN 1.032 nan 8.250 nan 0.000 0.474 63 S N 1.667 117.389 115.700 0.036 0.000 2.568 63 S HA 0.162 4.637 4.470 0.008 0.000 0.302 63 S C 0.916 175.562 174.600 0.078 0.000 1.082 63 S CA -0.599 57.640 58.200 0.064 0.000 1.009 63 S CB 1.746 65.055 63.200 0.183 0.000 1.069 63 S HN 0.635 nan 8.310 nan 0.000 0.500 64 S N 1.096 116.839 115.700 0.072 0.000 2.423 64 S HA -0.151 4.325 4.470 0.008 0.000 0.231 64 S C 1.324 175.974 174.600 0.082 0.000 1.014 64 S CA 0.914 59.149 58.200 0.058 0.000 0.965 64 S CB -0.818 62.411 63.200 0.049 0.000 0.785 64 S HN 0.886 nan 8.310 nan 0.000 0.495 65 E N 0.371 120.646 120.200 0.126 0.000 2.072 65 E HA -0.026 4.329 4.350 0.008 0.000 0.190 65 E C 0.521 177.248 176.600 0.212 0.000 0.982 65 E CA 0.711 57.196 56.400 0.142 0.000 0.803 65 E CB -0.213 29.573 29.700 0.143 0.000 0.755 65 E HN 0.603 nan 8.360 nan 0.000 0.453 66 F N 2.854 122.820 119.950 0.028 0.000 2.627 66 F HA 0.313 4.844 4.527 0.008 0.000 0.329 66 F C -2.054 173.747 175.800 0.002 0.000 1.378 66 F CA -3.085 54.920 58.000 0.009 0.000 1.134 66 F CB 0.975 39.977 39.000 0.005 0.000 1.229 66 F HN -0.172 nan 8.300 nan 0.000 0.537 67 P HA -0.267 nan 4.420 nan 0.000 0.220 67 P C -0.026 177.154 177.300 -0.200 0.000 1.146 67 P CA 1.393 64.426 63.100 -0.112 0.000 0.816 67 P CB 0.249 31.907 31.700 -0.070 0.000 0.764 68 E N -0.082 119.884 120.200 -0.391 0.000 3.074 68 E HA 0.239 4.594 4.350 0.008 0.000 0.287 68 E C -0.179 176.175 176.600 -0.411 0.000 1.194 68 E CA -0.375 55.831 56.400 -0.323 0.000 0.836 68 E CB 0.635 30.202 29.700 -0.221 0.000 1.468 68 E HN 0.057 nan 8.360 nan 0.000 0.383 69 S N 1.330 116.834 115.700 -0.325 0.000 2.623 69 S HA 0.300 4.775 4.470 0.008 0.000 0.278 69 S C 0.942 175.496 174.600 -0.078 0.000 1.148 69 S CA -0.553 57.549 58.200 -0.162 0.000 1.028 69 S CB 0.801 64.023 63.200 0.035 0.000 1.145 69 S HN 0.268 nan 8.310 nan 0.000 0.523 70 E N 0.596 120.784 120.200 -0.021 0.000 2.358 70 E HA 0.080 4.435 4.350 0.008 0.000 0.195 70 E C 0.272 176.834 176.600 -0.063 0.000 1.010 70 E CA 0.321 56.686 56.400 -0.058 0.000 0.856 70 E CB -0.592 29.052 29.700 -0.092 0.000 0.795 70 E HN 0.735 nan 8.360 nan 0.000 0.504 71 N N 0.536 119.207 118.700 -0.048 0.000 2.714 71 N HA -0.254 4.491 4.740 0.008 0.000 0.252 71 N C 0.408 175.908 175.510 -0.017 0.000 1.014 71 N CA -0.040 52.999 53.050 -0.018 0.000 0.735 71 N CB -0.805 37.669 38.487 -0.022 0.000 0.924 71 N HN 0.212 nan 8.380 nan 0.000 0.540 72 I N -0.687 119.846 120.570 -0.062 0.000 2.300 72 I HA -0.374 3.802 4.170 0.008 0.000 0.252 72 I C 2.242 178.405 176.117 0.077 0.000 1.119 72 I CA 1.377 62.658 61.300 -0.032 0.000 1.384 72 I CB -0.394 37.526 38.000 -0.132 0.000 1.062 72 I HN 0.555 nan 8.210 nan 0.000 0.426 73 c N 0.711 119.394 118.600 0.138 0.000 2.481 73 c HA 0.158 4.733 4.570 0.008 0.000 0.275 73 c C 1.793 175.910 174.090 0.045 0.000 1.419 73 c CA 0.676 57.072 56.329 0.113 0.000 1.773 73 c CB -1.343 41.249 42.510 0.136 0.000 1.862 73 c HN 0.801 nan 8.230 nan 0.000 0.530 74 G N 1.062 109.878 108.800 0.027 0.000 2.256 74 G HA2 -0.239 3.726 3.960 0.008 0.000 0.272 74 G HA3 -0.239 3.726 3.960 0.008 0.000 0.272 74 G C -0.318 174.581 174.900 -0.003 0.000 1.076 74 G CA 0.535 45.638 45.100 0.004 0.000 0.882 74 G HN 0.622 nan 8.290 nan 0.000 0.497 75 I N -0.856 119.713 120.570 -0.002 0.000 2.918 75 I HA 0.636 4.811 4.170 0.008 0.000 0.301 75 I C 0.025 176.124 176.117 -0.030 0.000 1.312 75 I CA -0.828 60.463 61.300 -0.015 0.000 1.007 75 I CB 2.004 39.997 38.000 -0.013 0.000 1.281 75 I HN 0.210 nan 8.210 nan 0.000 0.440 76 S N 3.723 119.398 115.700 -0.043 0.000 2.528 76 S HA 0.129 4.605 4.470 0.008 0.000 0.277 76 S C 1.081 175.606 174.600 -0.125 0.000 1.297 76 S CA -0.510 57.651 58.200 -0.066 0.000 1.052 76 S CB 0.748 63.920 63.200 -0.048 0.000 0.917 76 S HN 0.778 nan 8.310 nan 0.000 0.492 77 c N 3.510 121.975 118.600 -0.225 0.000 2.403 77 c HA -0.067 4.508 4.570 0.008 0.000 0.282 77 c C 2.017 175.846 174.090 -0.435 0.000 1.297 77 c CA 0.463 56.490 56.329 -0.505 0.000 1.785 77 c CB -1.237 40.652 42.510 -1.035 0.000 1.963 77 c HN 0.829 nan 8.230 nan 0.000 0.507 78 D N 0.543 120.818 120.400 -0.208 0.000 2.350 78 D HA -0.070 4.575 4.640 0.008 0.000 0.216 78 D C 2.104 178.392 176.300 -0.021 0.000 0.968 78 D CA 0.756 54.721 54.000 -0.057 0.000 0.894 78 D CB -0.337 40.462 40.800 -0.002 0.000 0.909 78 D HN 0.436 nan 8.370 nan 0.000 0.520 79 K N 0.219 120.591 120.400 -0.046 0.000 2.365 79 K HA 0.060 4.386 4.320 0.008 0.000 0.199 79 K C 1.485 178.093 176.600 0.014 0.000 1.045 79 K CA 0.147 56.427 56.287 -0.013 0.000 0.962 79 K CB 0.094 32.581 32.500 -0.022 0.000 0.759 79 K HN 0.278 nan 8.250 nan 0.000 0.469 80 L N 0.937 122.169 121.223 0.015 0.000 2.688 80 L HA 0.147 4.493 4.340 0.008 0.000 0.234 80 L C 0.992 177.944 176.870 0.138 0.000 1.192 80 L CA 0.080 54.972 54.840 0.086 0.000 0.984 80 L CB 0.028 42.151 42.059 0.107 0.000 1.232 80 L HN -0.071 nan 8.230 nan 0.000 0.465 81 L N -0.461 120.827 121.223 0.110 0.000 3.229 81 L HA 0.220 4.565 4.340 0.008 0.000 0.286 81 L C -0.258 176.661 176.870 0.082 0.000 1.239 81 L CA -0.303 54.610 54.840 0.121 0.000 1.035 81 L CB 0.155 42.303 42.059 0.149 0.000 1.408 81 L HN 0.262 nan 8.230 nan 0.000 0.593 82 D N -2.973 117.467 120.400 0.067 0.000 2.627 82 D HA 0.207 4.852 4.640 0.008 0.000 0.259 82 D C 0.120 176.448 176.300 0.048 0.000 1.164 82 D CA -0.573 53.456 54.000 0.049 0.000 1.087 82 D CB 0.614 41.436 40.800 0.037 0.000 1.217 82 D HN -0.263 nan 8.370 nan 0.000 0.630 83 D N -1.222 119.200 120.400 0.036 0.000 2.349 83 D HA 0.077 4.722 4.640 0.008 0.000 0.214 83 D C -0.494 175.823 176.300 0.028 0.000 1.063 83 D CA 0.128 54.146 54.000 0.031 0.000 0.847 83 D CB 0.093 40.907 40.800 0.023 0.000 0.933 83 D HN 0.383 nan 8.370 nan 0.000 0.513 84 E N 0.794 121.011 120.200 0.028 0.000 2.001 84 E HA 0.117 4.472 4.350 0.008 0.000 0.279 84 E C 0.486 177.104 176.600 0.031 0.000 1.045 84 E CA -0.316 56.097 56.400 0.021 0.000 0.833 84 E CB 1.151 30.860 29.700 0.014 0.000 1.077 84 E HN -0.109 nan 8.360 nan 0.000 0.397 85 L N 2.793 124.036 121.223 0.034 0.000 2.554 85 L HA -0.016 4.329 4.340 0.008 0.000 0.226 85 L C 0.944 177.828 176.870 0.023 0.000 1.137 85 L CA 1.079 55.953 54.840 0.057 0.000 0.863 85 L CB -0.572 41.528 42.059 0.068 0.000 0.985 85 L HN 0.441 nan 8.230 nan 0.000 0.451 86 D N 0.178 120.574 120.400 -0.007 0.000 2.092 86 D HA -0.228 4.417 4.640 0.008 0.000 0.193 86 D C 1.712 177.974 176.300 -0.064 0.000 0.994 86 D CA 1.632 55.608 54.000 -0.040 0.000 0.828 86 D CB -0.139 40.640 40.800 -0.036 0.000 0.963 86 D HN 0.465 nan 8.370 nan 0.000 0.450 87 D N 0.616 120.990 120.400 -0.044 0.000 2.117 87 D HA -0.164 4.481 4.640 0.008 0.000 0.197 87 D C 1.222 177.468 176.300 -0.089 0.000 0.987 87 D CA 1.112 55.078 54.000 -0.057 0.000 0.829 87 D CB -0.752 40.029 40.800 -0.031 0.000 0.961 87 D HN 0.169 nan 8.370 nan 0.000 0.460 88 D N 0.493 120.858 120.400 -0.059 0.000 2.116 88 D HA -0.139 4.506 4.640 0.008 0.000 0.193 88 D C 2.129 178.164 176.300 -0.441 0.000 0.998 88 D CA 1.148 55.088 54.000 -0.099 0.000 0.836 88 D CB -0.277 40.614 40.800 0.152 0.000 0.951 88 D HN 0.316 nan 8.370 nan 0.000 0.449 89 I N 0.775 121.128 120.570 -0.362 0.000 2.202 89 I HA -0.237 3.938 4.170 0.008 0.000 0.242 89 I C 2.450 178.318 176.117 -0.414 0.000 1.091 89 I CA 0.971 61.965 61.300 -0.509 0.000 1.368 89 I CB -0.321 37.530 38.000 -0.249 0.000 1.058 89 I HN -0.015 nan 8.210 nan 0.000 0.410 90 A N -0.203 122.460 122.820 -0.260 0.000 1.908 90 A HA -0.302 4.024 4.320 0.008 0.000 0.218 90 A C 2.533 180.006 177.584 -0.185 0.000 1.181 90 A CA 2.075 53.993 52.037 -0.198 0.000 0.627 90 A CB -1.335 17.589 19.000 -0.127 0.000 0.818 90 A HN 0.627 nan 8.150 nan 0.000 0.445 91 c N -0.956 117.526 118.600 -0.195 0.000 2.462 91 c HA 0.153 4.728 4.570 0.008 0.000 0.278 91 c C 3.195 177.157 174.090 -0.213 0.000 1.253 91 c CA 1.138 57.381 56.329 -0.143 0.000 1.713 91 c CB -1.336 41.109 42.510 -0.108 0.000 2.049 91 c HN 0.704 nan 8.230 nan 0.000 0.477 92 A N 0.469 123.055 122.820 -0.391 0.000 1.917 92 A HA -0.256 4.069 4.320 0.008 0.000 0.219 92 A C 2.204 179.728 177.584 -0.099 0.000 1.182 92 A CA 2.173 54.018 52.037 -0.321 0.000 0.633 92 A CB -0.699 17.727 19.000 -0.957 0.000 0.819 92 A HN 0.784 nan 8.150 nan 0.000 0.448 93 K N -0.590 119.703 120.400 -0.177 0.000 2.103 93 K HA -0.144 4.181 4.320 0.008 0.000 0.207 93 K C 2.054 178.718 176.600 0.107 0.000 1.048 93 K CA 1.360 57.627 56.287 -0.034 0.000 0.930 93 K CB -0.120 32.190 32.500 -0.316 0.000 0.716 93 K HN 0.263 nan 8.250 nan 0.000 0.444 94 K N 0.962 121.377 120.400 0.024 0.000 2.026 94 K HA -0.103 4.222 4.320 0.008 0.000 0.208 94 K C 2.121 178.782 176.600 0.102 0.000 1.048 94 K CA 1.214 57.563 56.287 0.103 0.000 0.929 94 K CB -0.375 32.205 32.500 0.134 0.000 0.713 94 K HN 0.197 nan 8.250 nan 0.000 0.439 95 I N 1.064 121.568 120.570 -0.110 0.000 2.163 95 I HA -0.298 3.877 4.170 0.008 0.000 0.243 95 I C 2.426 178.522 176.117 -0.035 0.000 1.085 95 I CA 1.054 62.101 61.300 -0.422 0.000 1.347 95 I CB -0.240 37.197 38.000 -0.938 0.000 1.044 95 I HN 0.071 nan 8.210 nan 0.000 0.408 96 L N 0.280 121.627 121.223 0.207 0.000 2.046 96 L HA -0.229 4.116 4.340 0.008 0.000 0.208 96 L C 2.733 179.699 176.870 0.159 0.000 1.077 96 L CA 1.479 56.491 54.840 0.286 0.000 0.747 96 L CB -0.530 41.773 42.059 0.406 0.000 0.896 96 L HN 0.268 nan 8.230 nan 0.000 0.432 97 A N -0.513 122.427 122.820 0.200 0.000 2.014 97 A HA -0.088 4.237 4.320 0.008 0.000 0.218 97 A C 2.090 179.742 177.584 0.113 0.000 1.163 97 A CA 1.163 53.285 52.037 0.142 0.000 0.652 97 A CB -0.319 18.819 19.000 0.230 0.000 0.808 97 A HN 0.389 nan 8.150 nan 0.000 0.449 98 I N -1.772 118.884 120.570 0.143 0.000 2.499 98 I HA -0.016 4.159 4.170 0.008 0.000 0.243 98 I C 2.416 178.616 176.117 0.138 0.000 1.085 98 I CA 1.312 62.705 61.300 0.155 0.000 1.422 98 I CB -0.093 38.063 38.000 0.261 0.000 1.165 98 I HN 0.242 nan 8.210 nan 0.000 0.440 99 K N 0.434 120.923 120.400 0.149 0.000 2.244 99 K HA 0.234 4.559 4.320 0.008 0.000 0.200 99 K C 0.655 177.312 176.600 0.096 0.000 1.052 99 K CA 0.844 57.208 56.287 0.128 0.000 0.980 99 K CB 0.562 33.156 32.500 0.157 0.000 0.838 99 K HN 0.411 nan 8.250 nan 0.000 0.481 100 G N 0.545 109.405 108.800 0.100 0.000 2.592 100 G HA2 -0.230 3.735 3.960 0.008 0.000 0.684 100 G HA3 -0.230 3.735 3.960 0.008 0.000 0.684 100 G C 0.128 175.146 174.900 0.197 0.000 1.291 100 G CA -0.273 44.895 45.100 0.112 0.000 0.891 100 G HN 0.120 nan 8.290 nan 0.000 0.544 101 I N 0.283 120.930 120.570 0.129 0.000 2.454 101 I HA -0.006 4.169 4.170 0.008 0.000 0.254 101 I C 2.018 178.255 176.117 0.200 0.000 1.156 101 I CA 2.240 63.611 61.300 0.118 0.000 1.433 101 I CB -0.239 37.503 38.000 -0.429 0.000 1.082 101 I HN 0.487 nan 8.210 nan 0.000 0.432 102 D N -0.790 119.688 120.400 0.131 0.000 2.384 102 D HA -0.242 4.403 4.640 0.008 0.000 0.222 102 D C 1.778 178.118 176.300 0.067 0.000 0.976 102 D CA 0.734 54.806 54.000 0.121 0.000 0.915 102 D CB -0.347 40.508 40.800 0.091 0.000 0.896 102 D HN 0.536 nan 8.370 nan 0.000 0.523 103 Y N 0.129 120.373 120.300 -0.092 0.000 2.224 103 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 103 Y C 0.524 176.187 175.900 -0.395 0.000 1.146 103 Y CA 0.853 58.734 58.100 -0.365 0.000 1.182 103 Y CB 0.044 37.997 38.460 -0.845 0.000 0.983 103 Y HN -0.065 nan 8.280 nan 0.000 0.524 104 W N 3.157 124.470 121.300 0.022 0.000 2.360 104 W HA 0.198 4.887 4.660 0.048 0.000 0.344 104 W C 0.671 177.172 176.519 -0.030 0.000 1.025 104 W CA -0.690 56.640 57.345 -0.026 0.000 1.480 104 W CB 0.607 30.092 29.460 0.041 0.000 1.350 104 W HN 0.183 nan 8.180 nan 0.000 0.382 105 K N 1.936 122.359 120.400 0.039 0.000 2.362 105 K HA -0.091 4.234 4.320 0.008 0.000 0.200 105 K C 1.992 178.634 176.600 0.070 0.000 1.046 105 K CA 0.955 57.263 56.287 0.034 0.000 0.952 105 K CB 0.201 32.676 32.500 -0.041 0.000 0.753 105 K HN 0.347 nan 8.250 nan 0.000 0.466 106 A N 0.666 123.555 122.820 0.115 0.000 2.066 106 A HA -0.165 4.160 4.320 0.008 0.000 0.218 106 A C 1.889 179.518 177.584 0.074 0.000 1.157 106 A CA 0.768 52.853 52.037 0.079 0.000 0.670 106 A CB -0.495 18.584 19.000 0.132 0.000 0.804 106 A HN 0.371 nan 8.150 nan 0.000 0.453 107 Y N 0.747 121.037 120.300 -0.017 0.000 2.070 107 Y HA -0.256 4.246 4.550 -0.081 0.000 0.280 107 Y C 2.341 178.201 175.900 -0.067 0.000 1.148 107 Y CA 2.416 60.472 58.100 -0.073 0.000 1.125 107 Y CB -0.386 38.028 38.460 -0.077 0.000 0.975 107 Y HN 0.280 nan 8.280 nan 0.000 0.492 108 K N -0.130 120.204 120.400 -0.110 0.000 2.002 108 K HA -0.151 4.174 4.320 0.008 0.000 0.209 108 K C -0.521 175.954 176.600 -0.208 0.000 1.048 108 K CA 1.769 57.917 56.287 -0.232 0.000 0.930 108 K CB -1.104 31.363 32.500 -0.055 0.000 0.714 108 K HN 0.335 nan 8.250 nan 0.000 0.438 109 P HA -0.117 nan 4.420 nan 0.000 0.218 109 P C 1.034 178.250 177.300 -0.140 0.000 1.152 109 P CA 1.351 64.379 63.100 -0.120 0.000 0.826 109 P CB 0.120 31.765 31.700 -0.093 0.000 0.790 110 M N -1.503 117.993 119.600 -0.173 0.000 2.465 110 M HA 0.109 4.594 4.480 0.008 0.000 0.249 110 M C 0.994 177.259 176.300 -0.058 0.000 1.130 110 M CA 0.408 55.606 55.300 -0.171 0.000 1.067 110 M CB -0.918 31.408 32.600 -0.457 0.000 1.394 110 M HN -0.025 nan 8.290 nan 0.000 0.483 111 c N -0.367 118.140 118.600 -0.155 0.000 2.849 111 c HA 0.342 4.917 4.570 0.008 0.000 0.271 111 c C 2.006 175.928 174.090 -0.280 0.000 1.519 111 c CA -0.308 55.918 56.329 -0.172 0.000 1.783 111 c CB -1.012 41.383 42.510 -0.190 0.000 2.869 111 c HN 0.385 nan 8.230 nan 0.000 0.527 112 S N 1.372 116.933 115.700 -0.231 0.000 2.503 112 S HA 0.071 4.546 4.470 0.008 0.000 0.217 112 S C 0.599 175.147 174.600 -0.085 0.000 0.999 112 S CA 0.446 58.519 58.200 -0.213 0.000 0.914 112 S CB 0.178 63.264 63.200 -0.190 0.000 0.782 112 S HN 0.908 nan 8.310 nan 0.000 0.520 113 E N -0.451 119.733 120.200 -0.027 0.000 2.454 113 E HA 0.561 4.916 4.350 0.008 0.000 0.279 113 E C -1.241 175.405 176.600 0.078 0.000 1.029 113 E CA -1.244 55.166 56.400 0.018 0.000 0.831 113 E CB 0.510 30.211 29.700 0.001 0.000 1.405 113 E HN -0.120 nan 8.360 nan 0.000 0.463 114 K N 0.648 121.088 120.400 0.067 0.000 3.393 114 K HA -0.201 4.124 4.320 0.008 0.000 0.272 114 K C 0.212 176.905 176.600 0.155 0.000 1.004 114 K CA 0.413 56.742 56.287 0.070 0.000 0.764 114 K CB -1.703 30.826 32.500 0.048 0.000 1.373 114 K HN 0.562 nan 8.250 nan 0.000 0.458 115 L N -0.163 121.166 121.223 0.177 0.000 2.249 115 L HA -0.079 4.266 4.340 0.008 0.000 0.207 115 L C 2.415 179.413 176.870 0.213 0.000 1.090 115 L CA 0.689 55.715 54.840 0.310 0.000 0.802 115 L CB -0.145 42.039 42.059 0.208 0.000 0.947 115 L HN 0.288 nan 8.230 nan 0.000 0.453 116 E N 1.215 121.466 120.200 0.084 0.000 2.171 116 E HA -0.300 4.055 4.350 0.008 0.000 0.197 116 E C 2.105 178.683 176.600 -0.038 0.000 0.997 116 E CA 1.815 58.235 56.400 0.033 0.000 0.810 116 E CB -0.122 29.582 29.700 0.006 0.000 0.738 116 E HN 0.623 nan 8.360 nan 0.000 0.467 117 Q N -1.352 118.353 119.800 -0.157 0.000 2.226 117 Q HA -0.173 4.172 4.340 0.008 0.000 0.204 117 Q C 1.674 177.410 176.000 -0.440 0.000 0.975 117 Q CA 1.550 57.142 55.803 -0.351 0.000 0.866 117 Q CB -0.849 27.567 28.738 -0.536 0.000 0.915 117 Q HN 0.418 nan 8.270 nan 0.000 0.440 118 W N 1.669 122.979 121.300 0.017 0.000 2.937 118 W HA 0.147 4.824 4.660 0.028 0.000 0.245 118 W C 1.043 177.581 176.519 0.032 0.000 1.306 118 W CA -0.545 56.822 57.345 0.036 0.000 1.470 118 W CB 0.299 29.799 29.460 0.065 0.000 1.132 118 W HN 0.038 nan 8.180 nan 0.000 0.675 119 R N 1.122 121.706 120.500 0.139 0.000 2.643 119 R HA 0.173 4.518 4.340 0.008 0.000 0.270 119 R C -0.594 175.739 176.300 0.054 0.000 1.061 119 R CA -0.095 56.066 56.100 0.102 0.000 1.107 119 R CB 0.638 30.980 30.300 0.069 0.000 0.999 119 R HN 0.006 nan 8.270 nan 0.000 0.460 120 c N 5.411 124.039 118.600 0.045 0.000 2.264 120 c HA 0.326 4.901 4.570 0.008 0.000 0.322 120 c C 0.942 175.059 174.090 0.045 0.000 1.210 120 c CA -0.694 55.638 56.329 0.005 0.000 1.539 120 c CB 0.518 42.972 42.510 -0.093 0.000 2.167 120 c HN 0.920 nan 8.230 nan 0.000 0.463 121 E N 2.071 122.293 120.200 0.037 0.000 2.347 121 E HA -0.069 4.286 4.350 0.008 0.000 0.196 121 E C 0.678 177.322 176.600 0.072 0.000 1.008 121 E CA 0.425 56.855 56.400 0.049 0.000 0.852 121 E CB 0.090 29.805 29.700 0.025 0.000 0.783 121 E HN 0.698 nan 8.360 nan 0.000 0.505 122 K N 2.250 122.706 120.400 0.093 0.000 2.447 122 K HA 0.049 4.374 4.320 0.008 0.000 0.281 122 K C -2.313 174.407 176.600 0.200 0.000 1.031 122 K CA -1.272 55.096 56.287 0.135 0.000 1.019 122 K CB 0.568 33.158 32.500 0.151 0.000 0.918 122 K HN -0.208 nan 8.250 nan 0.000 0.476 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 123 P CB 0.000 31.682 31.700 -0.030 0.000 0.726