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 1h2i_1_U DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.844 176.870 -0.043 0.000 1.165 24 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 24 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 25 C N -1.843 117.442 119.300 -0.025 0.000 2.644 25 C HA 0.480 4.940 4.460 0.000 0.000 0.330 25 C C 1.169 176.155 174.990 -0.006 0.000 1.606 25 C CA -0.922 58.100 59.018 0.006 0.000 2.115 25 C CB -0.231 27.528 27.740 0.031 0.000 1.990 25 C HN 0.388 nan 8.230 nan 0.000 0.581 26 F N 1.468 121.381 119.950 -0.063 0.000 2.608 26 F HA 0.424 4.951 4.527 0.000 0.000 0.380 26 F C 1.495 177.262 175.800 -0.055 0.000 1.083 26 F CA 2.122 60.080 58.000 -0.070 0.000 1.266 26 F CB 0.072 39.030 39.000 -0.071 0.000 1.076 26 F HN 1.259 nan 8.300 nan 0.000 0.574 27 G N 4.005 112.405 108.800 -0.667 0.000 2.217 27 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 27 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 27 G C 0.668 175.448 174.900 -0.199 0.000 0.990 27 G CA 0.428 45.337 45.100 -0.317 0.000 0.627 27 G HN 0.634 nan 8.290 nan 0.000 0.522 28 Q N -0.687 118.996 119.800 -0.195 0.000 2.189 28 Q HA 0.355 4.695 4.340 0.000 0.000 0.223 28 Q C 0.981 176.888 176.000 -0.155 0.000 0.828 28 Q CA -0.108 55.615 55.803 -0.133 0.000 0.967 28 Q CB 1.028 29.718 28.738 -0.080 0.000 1.139 28 Q HN 0.540 nan 8.270 nan 0.000 0.497 29 C N 1.286 120.445 119.300 -0.236 0.000 2.563 29 C HA 0.279 4.739 4.460 0.000 0.000 0.358 29 C C 0.329 175.179 174.990 -0.234 0.000 1.336 29 C CA -0.166 58.706 59.018 -0.244 0.000 2.454 29 C CB 0.637 28.169 27.740 -0.345 0.000 2.448 29 C HN 0.399 nan 8.230 nan 0.000 0.670 30 Q N 0.016 119.695 119.800 -0.202 0.000 2.323 30 Q HA 0.377 4.717 4.340 0.000 0.000 0.271 30 Q C -1.738 174.189 176.000 -0.121 0.000 1.048 30 Q CA -0.432 55.295 55.803 -0.127 0.000 0.792 30 Q CB 1.066 29.770 28.738 -0.056 0.000 1.280 30 Q HN 0.740 nan 8.270 nan 0.000 0.441 31 Y N 1.398 121.702 120.300 0.006 0.000 2.497 31 Y HA 0.020 4.570 4.550 0.000 0.000 0.334 31 Y C 1.175 177.106 175.900 0.050 0.000 1.199 31 Y CA 0.645 58.775 58.100 0.049 0.000 1.425 31 Y CB 0.861 39.395 38.460 0.123 0.000 1.291 31 Y HN 0.535 nan 8.280 nan 0.000 0.562 32 T N -0.641 114.045 114.554 0.221 0.000 2.899 32 T HA 0.365 4.715 4.350 0.000 0.000 0.295 32 T C 1.241 176.058 174.700 0.196 0.000 1.033 32 T CA -0.417 61.771 62.100 0.146 0.000 1.084 32 T CB 1.469 70.401 68.868 0.106 0.000 0.979 32 T HN 0.798 nan 8.240 nan 0.000 0.532 33 A N 0.874 123.780 122.820 0.144 0.000 1.948 33 A HA -0.147 4.173 4.320 0.000 0.000 0.220 33 A C 2.305 180.001 177.584 0.187 0.000 1.177 33 A CA 1.973 54.117 52.037 0.178 0.000 0.636 33 A CB -1.054 18.012 19.000 0.110 0.000 0.815 33 A HN 1.028 nan 8.150 nan 0.000 0.449 34 E N -0.742 119.532 120.200 0.123 0.000 2.051 34 E HA -0.232 4.118 4.350 0.000 0.000 0.192 34 E C 2.103 178.748 176.600 0.075 0.000 0.991 34 E CA 1.339 57.789 56.400 0.083 0.000 0.799 34 E CB -0.137 29.600 29.700 0.061 0.000 0.748 34 E HN 0.779 nan 8.360 nan 0.000 0.449 35 E N -0.571 119.703 120.200 0.123 0.000 2.072 35 E HA -0.221 4.129 4.350 0.000 0.000 0.191 35 E C 2.019 178.635 176.600 0.027 0.000 0.985 35 E CA 1.006 57.476 56.400 0.117 0.000 0.801 35 E CB -0.239 29.615 29.700 0.257 0.000 0.750 35 E HN 0.315 nan 8.360 nan 0.000 0.452 36 Y N 1.570 121.875 120.300 0.007 0.000 2.097 36 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 36 Y C 2.315 178.163 175.900 -0.086 0.000 1.152 36 Y CA 2.404 60.440 58.100 -0.106 0.000 1.136 36 Y CB -0.575 37.872 38.460 -0.021 0.000 0.975 36 Y HN 0.052 nan 8.280 nan 0.000 0.498 37 Q N 0.123 119.694 119.800 -0.382 0.000 2.084 37 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 37 Q C 2.368 178.173 176.000 -0.324 0.000 0.978 37 Q CA 1.661 57.216 55.803 -0.413 0.000 0.844 37 Q CB -0.398 28.297 28.738 -0.071 0.000 0.898 37 Q HN 0.646 nan 8.270 nan 0.000 0.426 38 A N 0.722 123.420 122.820 -0.203 0.000 1.902 38 A HA -0.168 4.152 4.320 0.000 0.000 0.217 38 A C 1.975 179.431 177.584 -0.215 0.000 1.181 38 A CA 1.319 53.261 52.037 -0.160 0.000 0.623 38 A CB -0.603 18.341 19.000 -0.093 0.000 0.818 38 A HN 0.456 nan 8.150 nan 0.000 0.443 39 I N -1.103 119.303 120.570 -0.273 0.000 2.202 39 I HA -0.235 3.935 4.170 0.000 0.000 0.242 39 I C 2.783 178.719 176.117 -0.303 0.000 1.091 39 I CA 1.090 62.214 61.300 -0.293 0.000 1.368 39 I CB -0.366 37.450 38.000 -0.306 0.000 1.058 39 I HN 0.307 nan 8.210 nan 0.000 0.410 40 Q N 1.339 120.880 119.800 -0.433 0.000 2.096 40 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 40 Q C 2.175 178.043 176.000 -0.220 0.000 0.993 40 Q CA 1.935 57.526 55.803 -0.354 0.000 0.862 40 Q CB -0.199 28.213 28.738 -0.543 0.000 0.915 40 Q HN 0.495 nan 8.270 nan 0.000 0.416 41 K N -0.400 119.869 120.400 -0.219 0.000 2.001 41 K HA -0.063 4.257 4.320 0.000 0.000 0.208 41 K C 2.083 178.603 176.600 -0.135 0.000 1.048 41 K CA 1.156 57.355 56.287 -0.147 0.000 0.932 41 K CB -0.262 32.162 32.500 -0.126 0.000 0.715 41 K HN 0.177 nan 8.250 nan 0.000 0.437 42 A N 1.469 124.196 122.820 -0.156 0.000 1.940 42 A HA -0.166 4.154 4.320 0.000 0.000 0.219 42 A C 2.098 179.585 177.584 -0.161 0.000 1.176 42 A CA 1.393 53.338 52.037 -0.153 0.000 0.631 42 A CB -0.761 18.132 19.000 -0.178 0.000 0.814 42 A HN 0.198 nan 8.150 nan 0.000 0.446 43 L N -1.170 119.952 121.223 -0.167 0.000 2.191 43 L HA -0.173 4.167 4.340 0.000 0.000 0.212 43 L C 2.755 179.556 176.870 -0.114 0.000 1.103 43 L CA 1.051 55.807 54.840 -0.140 0.000 0.769 43 L CB -0.410 41.596 42.059 -0.089 0.000 0.908 43 L HN 0.383 nan 8.230 nan 0.000 0.438 44 R N -0.106 120.332 120.500 -0.103 0.000 2.115 44 R HA -0.073 4.267 4.340 0.000 0.000 0.230 44 R C 0.592 176.837 176.300 -0.092 0.000 1.111 44 R CA 0.363 56.411 56.100 -0.087 0.000 0.976 44 R CB -0.213 30.045 30.300 -0.071 0.000 0.870 44 R HN 0.496 nan 8.270 nan 0.000 0.445 45 Q N 1.471 121.213 119.800 -0.098 0.000 2.333 45 Q HA -0.009 4.331 4.340 0.000 0.000 0.299 45 Q C -0.168 175.764 176.000 -0.114 0.000 1.067 45 Q CA 0.516 56.267 55.803 -0.088 0.000 0.943 45 Q CB 0.484 29.171 28.738 -0.086 0.000 1.233 45 Q HN 0.083 nan 8.270 nan 0.000 0.401 46 R N 1.910 122.362 120.500 -0.081 0.000 2.532 46 R HA 0.456 4.796 4.340 0.000 0.000 0.272 46 R C -0.109 176.163 176.300 -0.048 0.000 1.032 46 R CA -0.594 55.434 56.100 -0.120 0.000 1.089 46 R CB 0.448 30.742 30.300 -0.010 0.000 1.098 46 R HN 0.540 nan 8.270 nan 0.000 0.526 47 L N -0.460 120.731 121.223 -0.055 0.000 2.334 47 L HA 0.554 4.894 4.340 0.000 0.000 0.275 47 L C 0.890 177.913 176.870 0.255 0.000 1.036 47 L CA -1.012 53.844 54.840 0.026 0.000 0.807 47 L CB 0.831 42.729 42.059 -0.267 0.000 1.231 47 L HN 0.596 nan 8.230 nan 0.000 0.438 48 G N 1.112 110.084 108.800 0.285 0.000 2.684 48 G HA2 0.259 4.219 3.960 0.000 0.000 0.255 48 G HA3 0.259 4.219 3.960 0.000 0.000 0.255 48 G C -1.796 173.215 174.900 0.186 0.000 1.219 48 G CA -0.898 44.327 45.100 0.207 0.000 0.901 48 G HN 0.590 nan 8.290 nan 0.000 0.548 49 P HA -0.071 nan 4.420 nan 0.000 0.219 49 P C 1.609 178.900 177.300 -0.015 0.000 1.146 49 P CA 1.108 64.216 63.100 0.014 0.000 0.808 49 P CB 0.177 31.863 31.700 -0.024 0.000 0.779 50 E N -1.389 118.774 120.200 -0.061 0.000 2.472 50 E HA -0.177 4.173 4.350 0.000 0.000 0.200 50 E C 1.060 177.479 176.600 -0.301 0.000 1.046 50 E CA 1.172 57.456 56.400 -0.193 0.000 0.871 50 E CB -0.977 28.560 29.700 -0.271 0.000 0.806 50 E HN 0.422 nan 8.360 nan 0.000 0.533 51 Y N 0.657 120.934 120.300 -0.037 0.000 2.500 51 Y HA 0.150 4.700 4.550 0.000 0.000 0.284 51 Y C 1.254 177.098 175.900 -0.093 0.000 1.118 51 Y CA -0.394 57.670 58.100 -0.060 0.000 1.241 51 Y CB 0.499 38.934 38.460 -0.042 0.000 1.171 51 Y HN -0.092 nan 8.280 nan 0.000 0.540 52 I N 1.480 122.097 120.570 0.078 0.000 2.529 52 I HA 0.140 4.310 4.170 0.000 0.000 0.284 52 I C 0.455 176.486 176.117 -0.143 0.000 1.082 52 I CA -0.158 61.124 61.300 -0.030 0.000 1.406 52 I CB 0.303 38.315 38.000 0.020 0.000 1.405 52 I HN 0.036 nan 8.210 nan 0.000 0.548 53 S N 4.031 119.536 115.700 -0.325 0.000 2.704 53 S HA 0.908 5.378 4.470 0.000 0.000 0.296 53 S C -0.420 173.917 174.600 -0.438 0.000 1.138 53 S CA -0.693 57.279 58.200 -0.381 0.000 0.875 53 S CB 2.288 65.215 63.200 -0.455 0.000 1.151 53 S HN 0.723 nan 8.310 nan 0.000 0.500 54 S N -0.310 115.284 115.700 -0.177 0.000 2.607 54 S HA 0.888 5.358 4.470 0.000 0.000 0.273 54 S C -0.935 173.802 174.600 0.228 0.000 1.148 54 S CA -1.203 57.037 58.200 0.066 0.000 0.833 54 S CB 1.704 64.927 63.200 0.040 0.000 1.130 54 S HN 1.242 nan 8.310 nan 0.000 0.470 55 R N -0.210 120.446 120.500 0.260 0.000 2.831 55 R HA 0.694 5.034 4.340 0.000 0.000 0.266 55 R C -1.256 175.108 176.300 0.107 0.000 1.051 55 R CA -1.126 55.081 56.100 0.178 0.000 0.943 55 R CB 0.836 31.235 30.300 0.165 0.000 1.228 55 R HN 0.484 nan 8.270 nan 0.000 0.467 56 M N 1.873 121.517 119.600 0.073 0.000 2.084 56 M HA 0.388 4.868 4.480 0.000 0.000 0.351 56 M C -0.135 176.192 176.300 0.045 0.000 1.240 56 M CA -0.690 54.642 55.300 0.053 0.000 1.083 56 M CB 1.041 33.666 32.600 0.043 0.000 1.593 56 M HN 0.892 nan 8.290 nan 0.000 0.463 57 A N 2.961 125.807 122.820 0.043 0.000 2.346 57 A HA 0.569 4.889 4.320 0.000 0.000 0.252 57 A C 1.362 178.966 177.584 0.033 0.000 1.089 57 A CA 0.180 52.238 52.037 0.036 0.000 0.797 57 A CB -0.137 18.883 19.000 0.034 0.000 1.047 57 A HN 0.986 nan 8.150 nan 0.000 0.494 58 G N 0.284 109.103 108.800 0.033 0.000 2.442 58 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 58 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 58 G C 1.162 176.078 174.900 0.026 0.000 1.141 58 G CA 1.104 46.224 45.100 0.032 0.000 0.763 58 G HN 1.327 nan 8.290 nan 0.000 0.554 59 G N 0.036 108.851 108.800 0.024 0.000 3.094 59 G HA2 0.375 4.335 3.960 0.000 0.000 0.208 59 G HA3 0.375 4.335 3.960 0.000 0.000 0.208 59 G C 1.205 176.117 174.900 0.020 0.000 1.189 59 G CA 0.440 45.551 45.100 0.019 0.000 0.856 59 G HN 1.325 nan 8.290 nan 0.000 0.510 60 G N -0.164 108.650 108.800 0.023 0.000 2.305 60 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 60 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 60 G C 0.136 175.049 174.900 0.022 0.000 1.036 60 G CA 0.566 45.680 45.100 0.022 0.000 0.887 60 G HN 1.056 nan 8.290 nan 0.000 0.505 61 Q N -1.106 118.710 119.800 0.026 0.000 2.356 61 Q HA 0.663 5.003 4.340 0.000 0.000 0.270 61 Q C -0.081 175.941 176.000 0.036 0.000 1.058 61 Q CA -1.234 54.585 55.803 0.027 0.000 0.802 61 Q CB 2.103 30.855 28.738 0.024 0.000 1.303 61 Q HN 0.178 nan 8.270 nan 0.000 0.444 62 K N 1.562 121.983 120.400 0.036 0.000 2.489 62 K HA 0.185 4.505 4.320 0.000 0.000 0.278 62 K C -1.140 175.496 176.600 0.060 0.000 1.000 62 K CA 0.005 56.320 56.287 0.047 0.000 1.012 62 K CB 0.605 33.126 32.500 0.034 0.000 0.903 62 K HN 0.539 nan 8.250 nan 0.000 0.485 63 V N 5.092 125.061 119.914 0.091 0.000 2.482 63 V HA 0.174 4.294 4.120 0.000 0.000 0.295 63 V C -0.382 175.824 176.094 0.187 0.000 1.026 63 V CA -1.003 61.368 62.300 0.119 0.000 0.856 63 V CB 1.409 33.298 31.823 0.110 0.000 1.001 63 V HN 0.909 nan 8.190 nan 0.000 0.424 64 C N 5.451 124.842 119.300 0.151 0.000 2.466 64 C HA 0.859 5.319 4.460 0.000 0.000 0.379 64 C C -0.196 174.933 174.990 0.232 0.000 1.251 64 C CA -0.483 58.614 59.018 0.133 0.000 2.263 64 C CB -0.035 27.751 27.740 0.076 0.000 2.511 64 C HN 0.946 nan 8.230 nan 0.000 0.573 65 Y N -0.514 119.814 120.300 0.047 0.000 2.713 65 Y HA 0.773 5.323 4.550 0.000 0.000 0.335 65 Y C -1.436 174.486 175.900 0.037 0.000 1.222 65 Y CA -1.534 56.588 58.100 0.037 0.000 1.061 65 Y CB 0.420 38.897 38.460 0.029 0.000 1.314 65 Y HN 0.485 nan 8.280 nan 0.000 0.453 66 I N 2.113 122.751 120.570 0.112 0.000 2.441 66 I HA 0.331 4.501 4.170 0.000 0.000 0.295 66 I C -0.549 175.646 176.117 0.130 0.000 0.994 66 I CA -0.904 60.402 61.300 0.011 0.000 1.144 66 I CB 1.852 39.859 38.000 0.011 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.543 123.756 120.200 0.021 0.000 2.360 67 E HA 0.079 4.429 4.350 0.000 0.000 0.269 67 E C 1.114 177.692 176.600 -0.037 0.000 1.022 67 E CA 0.066 56.507 56.400 0.069 0.000 0.887 67 E CB 1.158 30.854 29.700 -0.007 0.000 0.990 67 E HN 0.870 nan 8.360 nan 0.000 0.426 68 G N 3.399 112.242 108.800 0.072 0.000 2.556 68 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 68 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 68 G C 1.281 176.215 174.900 0.057 0.000 1.156 68 G CA 1.480 46.619 45.100 0.065 0.000 0.766 68 G HN 0.836 nan 8.290 nan 0.000 0.583 69 H N 0.253 119.376 119.070 0.089 0.000 2.421 69 H HA 0.083 4.639 4.556 0.000 0.000 0.298 69 H C 2.359 177.742 175.328 0.092 0.000 1.087 69 H CA 1.129 57.230 56.048 0.088 0.000 1.330 69 H CB -0.343 29.465 29.762 0.077 0.000 1.388 69 H HN 0.293 nan 8.280 nan 0.000 0.526 70 R N 0.727 120.960 120.500 -0.444 0.000 2.092 70 R HA -0.020 4.320 4.340 0.000 0.000 0.231 70 R C 2.623 178.909 176.300 -0.024 0.000 1.119 70 R CA 1.113 57.120 56.100 -0.154 0.000 0.970 70 R CB -0.266 29.963 30.300 -0.119 0.000 0.864 70 R HN 0.236 nan 8.270 nan 0.000 0.440 71 V N 1.606 121.484 119.914 -0.059 0.000 2.358 71 V HA -0.211 3.909 4.120 0.000 0.000 0.246 71 V C 2.378 178.415 176.094 -0.095 0.000 1.047 71 V CA 1.529 63.780 62.300 -0.082 0.000 1.035 71 V CB -0.406 31.373 31.823 -0.073 0.000 0.658 71 V HN 0.216 nan 8.190 nan 0.000 0.452 72 I N 0.525 121.094 120.570 -0.001 0.000 2.179 72 I HA -0.233 3.937 4.170 0.000 0.000 0.242 72 I C 2.364 178.546 176.117 0.108 0.000 1.088 72 I CA 1.516 62.871 61.300 0.091 0.000 1.357 72 I CB -0.451 37.688 38.000 0.231 0.000 1.051 72 I HN 0.355 nan 8.210 nan 0.000 0.409 73 N N 0.667 119.432 118.700 0.108 0.000 2.244 73 N HA -0.081 4.659 4.740 0.000 0.000 0.183 73 N C 1.939 177.474 175.510 0.042 0.000 1.016 73 N CA 1.044 54.164 53.050 0.117 0.000 0.866 73 N CB -0.266 38.302 38.487 0.135 0.000 0.980 73 N HN 0.315 nan 8.380 nan 0.000 0.430 74 L N 0.659 121.865 121.223 -0.027 0.000 2.017 74 L HA -0.147 4.193 4.340 0.000 0.000 0.208 74 L C 2.381 179.125 176.870 -0.209 0.000 1.073 74 L CA 1.241 56.008 54.840 -0.121 0.000 0.745 74 L CB -0.450 41.489 42.059 -0.200 0.000 0.894 74 L HN 0.112 nan 8.230 nan 0.000 0.432 75 A N 0.066 122.714 122.820 -0.287 0.000 1.877 75 A HA -0.227 4.093 4.320 0.000 0.000 0.216 75 A C 2.057 179.534 177.584 -0.180 0.000 1.186 75 A CA 1.964 53.702 52.037 -0.498 0.000 0.620 75 A CB -0.631 17.589 19.000 -1.300 0.000 0.822 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 N N -0.004 118.784 118.700 0.145 0.000 2.166 76 N HA -0.128 4.612 4.740 0.000 0.000 0.186 76 N C 1.535 177.179 175.510 0.223 0.000 1.019 76 N CA 1.431 54.730 53.050 0.416 0.000 0.856 76 N CB -0.299 38.440 38.487 0.419 0.000 0.993 76 N HN 0.489 nan 8.380 nan 0.000 0.426 77 E N 0.242 120.490 120.200 0.080 0.000 2.158 77 E HA -0.072 4.278 4.350 0.000 0.000 0.191 77 E C 1.822 178.375 176.600 -0.079 0.000 0.982 77 E CA 0.367 56.783 56.400 0.025 0.000 0.823 77 E CB -0.150 29.555 29.700 0.009 0.000 0.766 77 E HN 0.286 nan 8.360 nan 0.000 0.468 78 M N -0.564 118.889 119.600 -0.244 0.000 2.193 78 M HA -0.019 4.461 4.480 0.000 0.000 0.265 78 M C 1.041 177.028 176.300 -0.521 0.000 1.071 78 M CA 1.476 56.457 55.300 -0.531 0.000 1.140 78 M CB 0.020 32.050 32.600 -0.950 0.000 1.369 78 M HN -0.015 nan 8.290 nan 0.000 0.423 79 F N -0.314 119.649 119.950 0.021 0.000 2.724 79 F HA 0.592 5.120 4.527 0.000 0.000 0.306 79 F C 1.125 177.030 175.800 0.174 0.000 1.100 79 F CA 0.124 58.194 58.000 0.116 0.000 1.255 79 F CB -0.223 38.877 39.000 0.165 0.000 1.072 79 F HN 0.208 nan 8.300 nan 0.000 0.589 80 G N 0.362 109.366 108.800 0.341 0.000 2.675 80 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 80 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 80 G C 0.123 175.190 174.900 0.279 0.000 1.215 80 G CA -0.430 44.810 45.100 0.233 0.000 0.777 80 G HN 0.369 nan 8.290 nan 0.000 0.638 81 Y N -0.399 120.042 120.300 0.235 0.000 2.384 81 Y HA -0.068 4.482 4.550 0.000 0.000 0.289 81 Y C 1.773 177.714 175.900 0.068 0.000 1.152 81 Y CA 1.826 60.032 58.100 0.176 0.000 1.258 81 Y CB -0.231 38.292 38.460 0.105 0.000 0.979 81 Y HN 0.684 nan 8.280 nan 0.000 0.549 82 N N -0.566 117.793 118.700 -0.568 0.000 2.234 82 N HA 0.260 5.000 4.740 0.000 0.000 0.227 82 N C 1.369 176.894 175.510 0.025 0.000 1.151 82 N CA 0.216 53.058 53.050 -0.347 0.000 0.865 82 N CB 0.321 38.456 38.487 -0.587 0.000 1.066 82 N HN 0.308 nan 8.380 nan 0.000 0.515 83 G N 0.127 109.025 108.800 0.163 0.000 2.921 83 G HA2 0.073 4.033 3.960 0.000 0.000 0.213 83 G HA3 0.073 4.033 3.960 0.000 0.000 0.213 83 G C -0.172 174.979 174.900 0.419 0.000 1.143 83 G CA -0.327 44.956 45.100 0.304 0.000 0.764 83 G HN 0.500 nan 8.290 nan 0.000 0.542 84 W N -1.240 120.201 121.300 0.235 0.000 3.083 84 W HA 0.799 5.459 4.660 0.000 0.000 0.333 84 W C -1.177 175.423 176.519 0.136 0.000 1.217 84 W CA -1.659 55.769 57.345 0.138 0.000 1.170 84 W CB 1.037 30.447 29.460 -0.083 0.000 1.437 84 W HN 0.198 nan 8.180 nan 0.000 0.557 85 A N 2.407 125.280 122.820 0.088 0.000 2.602 85 A HA 0.835 5.155 4.320 0.000 0.000 0.290 85 A C -1.480 176.204 177.584 0.168 0.000 1.114 85 A CA -0.656 51.225 52.037 -0.260 0.000 0.683 85 A CB 2.045 20.712 19.000 -0.555 0.000 1.281 85 A HN 1.275 nan 8.150 nan 0.000 0.416 86 H N -0.722 118.313 119.070 -0.058 0.000 3.046 86 H HA 0.819 5.375 4.556 0.000 0.000 0.363 86 H C -1.238 174.107 175.328 0.028 0.000 1.203 86 H CA -0.074 56.035 56.048 0.101 0.000 1.169 86 H CB 1.357 31.272 29.762 0.255 0.000 1.851 86 H HN 1.151 nan 8.280 nan 0.000 0.546 87 S N 2.035 117.738 115.700 0.005 0.000 2.627 87 S HA 0.613 5.083 4.470 0.000 0.000 0.283 87 S C -0.532 174.107 174.600 0.065 0.000 1.127 87 S CA -1.016 57.143 58.200 -0.068 0.000 0.863 87 S CB 1.677 64.847 63.200 -0.050 0.000 1.121 87 S HN 0.553 nan 8.310 nan 0.000 0.479 88 I N 2.738 123.334 120.570 0.044 0.000 2.287 88 I HA 0.194 4.364 4.170 0.000 0.000 0.290 88 I C 1.635 177.804 176.117 0.086 0.000 1.069 88 I CA -0.493 60.863 61.300 0.094 0.000 1.237 88 I CB 1.261 39.303 38.000 0.070 0.000 1.418 88 I HN 1.021 nan 8.210 nan 0.000 0.481 89 T N 1.982 116.610 114.554 0.124 0.000 2.915 89 T HA -0.101 4.249 4.350 0.000 0.000 0.269 89 T C 0.664 175.418 174.700 0.090 0.000 1.071 89 T CA 0.829 62.981 62.100 0.087 0.000 1.132 89 T CB 0.130 69.048 68.868 0.083 0.000 0.878 89 T HN 0.644 nan 8.240 nan 0.000 0.479 90 Q N -0.467 119.437 119.800 0.173 0.000 2.617 90 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 90 Q C -2.364 173.782 176.000 0.243 0.000 0.967 90 Q CA -0.661 55.244 55.803 0.170 0.000 0.887 90 Q CB 1.703 30.513 28.738 0.121 0.000 1.516 90 Q HN 0.415 nan 8.270 nan 0.000 0.395 91 Q N 2.742 122.628 119.800 0.144 0.000 2.304 91 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 91 Q C -1.845 174.200 176.000 0.075 0.000 1.035 91 Q CA -0.522 55.337 55.803 0.093 0.000 0.781 91 Q CB 1.683 30.435 28.738 0.022 0.000 1.261 91 Q HN 0.608 nan 8.270 nan 0.000 0.444 92 N N 3.191 121.935 118.700 0.074 0.000 2.296 92 N HA 0.306 5.046 4.740 0.000 0.000 0.294 92 N C -1.484 174.020 175.510 -0.010 0.000 1.033 92 N CA -0.277 52.809 53.050 0.060 0.000 0.839 92 N CB 2.118 40.686 38.487 0.135 0.000 1.395 92 N HN 0.390 nan 8.380 nan 0.000 0.479 93 V N 3.882 123.780 119.914 -0.028 0.000 2.389 93 V HA 0.075 4.195 4.120 0.000 0.000 0.264 93 V C 0.896 176.974 176.094 -0.027 0.000 1.049 93 V CA -0.220 62.029 62.300 -0.084 0.000 0.932 93 V CB 1.043 32.816 31.823 -0.083 0.000 1.011 93 V HN 0.656 nan 8.190 nan 0.000 0.475 94 D N 4.178 124.554 120.400 -0.040 0.000 2.149 94 D HA 0.036 4.676 4.640 0.000 0.000 0.201 94 D C 0.160 176.615 176.300 0.257 0.000 0.972 94 D CA 1.677 55.762 54.000 0.142 0.000 0.835 94 D CB 0.182 41.163 40.800 0.302 0.000 0.966 94 D HN 0.596 nan 8.370 nan 0.000 0.476 95 F N -3.071 116.930 119.950 0.085 0.000 2.769 95 F HA 0.462 4.989 4.527 0.000 0.000 0.313 95 F C -1.772 174.082 175.800 0.090 0.000 1.146 95 F CA -1.352 56.701 58.000 0.088 0.000 0.934 95 F CB 1.078 40.142 39.000 0.106 0.000 1.283 95 F HN -0.379 nan 8.300 nan 0.000 0.443 96 V N 2.501 122.592 119.914 0.296 0.000 2.439 96 V HA 0.389 4.509 4.120 0.000 0.000 0.277 96 V C -1.386 174.948 176.094 0.399 0.000 1.008 96 V CA -0.420 62.026 62.300 0.242 0.000 0.846 96 V CB 1.131 33.005 31.823 0.086 0.000 1.031 96 V HN 0.744 nan 8.190 nan 0.000 0.441 97 D N 3.501 124.226 120.400 0.542 0.000 2.185 97 D HA 0.555 5.195 4.640 0.000 0.000 0.247 97 D C -0.533 176.041 176.300 0.457 0.000 1.027 97 D CA -0.315 53.945 54.000 0.433 0.000 0.861 97 D CB 2.887 43.897 40.800 0.349 0.000 1.202 97 D HN 0.401 nan 8.370 nan 0.000 0.453 98 L N 2.110 123.484 121.223 0.252 0.000 2.295 98 L HA 0.372 4.712 4.340 0.000 0.000 0.281 98 L C -0.074 176.811 176.870 0.025 0.000 1.018 98 L CA 0.023 54.852 54.840 -0.019 0.000 0.841 98 L CB 0.462 42.432 42.059 -0.148 0.000 1.218 98 L HN 0.279 nan 8.230 nan 0.000 0.424 99 N N 3.177 121.932 118.700 0.091 0.000 2.205 99 N HA 0.217 4.957 4.740 0.000 0.000 0.201 99 N C -0.326 175.183 175.510 -0.002 0.000 1.128 99 N CA -0.017 53.041 53.050 0.013 0.000 0.867 99 N CB 0.382 38.802 38.487 -0.112 0.000 0.996 99 N HN 0.723 nan 8.380 nan 0.000 0.503 100 N N -1.232 117.464 118.700 -0.006 0.000 2.560 100 N HA 0.031 4.771 4.740 0.000 0.000 0.209 100 N C 0.520 175.985 175.510 -0.074 0.000 1.759 100 N CA -0.182 52.856 53.050 -0.019 0.000 1.404 100 N CB -0.018 38.484 38.487 0.024 0.000 1.675 100 N HN -0.040 nan 8.380 nan 0.000 0.836 101 G N 0.283 109.035 108.800 -0.080 0.000 3.519 101 G HA2 0.309 4.269 3.960 0.000 0.000 0.269 101 G HA3 0.309 4.269 3.960 0.000 0.000 0.269 101 G C -0.150 174.616 174.900 -0.223 0.000 1.028 101 G CA -0.044 44.972 45.100 -0.140 0.000 0.809 101 G HN 0.113 nan 8.290 nan 0.000 0.521 102 K N 0.000 120.288 120.400 -0.187 0.000 2.221 102 K HA 0.646 4.966 4.320 0.000 0.000 0.243 102 K C -1.380 175.018 176.600 -0.336 0.000 0.968 102 K CA -0.747 55.415 56.287 -0.208 0.000 0.846 102 K CB 1.986 34.446 32.500 -0.066 0.000 1.141 102 K HN 0.018 nan 8.250 nan 0.000 0.434 103 F N 1.103 120.931 119.950 -0.203 0.000 2.450 103 F HA 0.362 4.889 4.527 0.000 0.000 0.332 103 F C -0.521 174.948 175.800 -0.553 0.000 1.093 103 F CA -0.654 57.238 58.000 -0.179 0.000 1.003 103 F CB 0.999 39.949 39.000 -0.084 0.000 1.151 103 F HN 0.318 nan 8.300 nan 0.000 0.474 104 Y N 1.942 122.449 120.300 0.345 0.000 2.326 104 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 104 Y C -0.676 175.434 175.900 0.350 0.000 0.962 104 Y CA -1.112 57.187 58.100 0.331 0.000 1.167 104 Y CB 1.588 40.251 38.460 0.338 0.000 1.148 104 Y HN 0.192 nan 8.280 nan 0.000 0.463 105 V N 2.399 122.388 119.914 0.125 0.000 2.588 105 V HA 0.843 4.963 4.120 0.000 0.000 0.304 105 V C 0.037 175.831 176.094 -0.500 0.000 1.042 105 V CA -0.913 61.224 62.300 -0.271 0.000 0.877 105 V CB 2.055 33.761 31.823 -0.195 0.000 0.996 105 V HN 0.886 nan 8.190 nan 0.000 0.425 106 G N 2.856 110.968 108.800 -1.147 0.000 2.557 106 G HA2 0.658 4.618 3.960 0.000 0.000 0.310 106 G HA3 0.658 4.618 3.960 0.000 0.000 0.310 106 G C -1.384 173.131 174.900 -0.642 0.000 1.328 106 G CA -0.464 44.222 45.100 -0.690 0.000 0.945 106 G HN 0.552 nan 8.290 nan 0.000 0.494 107 V N 1.677 121.083 119.914 -0.846 0.000 2.709 107 V HA 0.567 4.687 4.120 0.000 0.000 0.308 107 V C 0.162 175.696 176.094 -0.934 0.000 1.062 107 V CA -0.888 61.009 62.300 -0.672 0.000 0.901 107 V CB 1.675 33.252 31.823 -0.410 0.000 1.003 107 V HN 1.145 nan 8.190 nan 0.000 0.425 108 C N 2.660 121.676 119.300 -0.473 0.000 2.493 108 C HA 1.024 5.484 4.460 0.000 0.000 0.326 108 C C 0.066 174.909 174.990 -0.244 0.000 1.200 108 C CA -0.609 58.215 59.018 -0.323 0.000 1.739 108 C CB 0.641 28.358 27.740 -0.039 0.000 2.300 108 C HN 1.269 nan 8.230 nan 0.000 0.500 109 A N 2.048 124.673 122.820 -0.324 0.000 2.393 109 A HA 0.843 5.163 4.320 0.000 0.000 0.306 109 A C -1.289 176.052 177.584 -0.405 0.000 1.050 109 A CA -0.358 51.549 52.037 -0.217 0.000 0.724 109 A CB 0.724 19.664 19.000 -0.099 0.000 1.248 109 A HN 0.808 nan 8.150 nan 0.000 0.424 110 F N 1.829 121.811 119.950 0.052 0.000 2.388 110 F HA 0.522 5.049 4.527 0.000 0.000 0.358 110 F C 0.071 175.920 175.800 0.082 0.000 1.122 110 F CA -0.509 57.531 58.000 0.067 0.000 1.056 110 F CB 2.028 41.062 39.000 0.058 0.000 1.155 110 F HN 0.258 nan 8.300 nan 0.000 0.461 111 V N 4.474 124.506 119.914 0.197 0.000 2.448 111 V HA 0.492 4.612 4.120 0.000 0.000 0.295 111 V C -0.226 176.006 176.094 0.231 0.000 1.025 111 V CA -0.950 61.475 62.300 0.209 0.000 0.859 111 V CB 1.848 33.784 31.823 0.190 0.000 0.988 111 V HN 0.643 nan 8.190 nan 0.000 0.431 112 R N 2.940 123.580 120.500 0.232 0.000 2.310 112 R HA 0.694 5.034 4.340 0.000 0.000 0.324 112 R C -1.164 175.314 176.300 0.297 0.000 0.955 112 R CA -0.321 55.919 56.100 0.234 0.000 0.830 112 R CB 1.833 32.224 30.300 0.152 0.000 1.154 112 R HN 0.587 nan 8.270 nan 0.000 0.458 113 V N 4.037 124.167 119.914 0.360 0.000 2.547 113 V HA 0.458 4.578 4.120 0.000 0.000 0.299 113 V C -0.997 175.376 176.094 0.464 0.000 1.040 113 V CA -0.342 62.234 62.300 0.460 0.000 0.913 113 V CB 1.837 33.981 31.823 0.535 0.000 0.992 113 V HN 0.869 nan 8.190 nan 0.000 0.449 114 Q N 3.788 123.860 119.800 0.454 0.000 2.421 114 Q HA 0.545 4.886 4.340 0.000 0.000 0.280 114 Q C -2.036 174.207 176.000 0.406 0.000 1.085 114 Q CA -0.853 55.210 55.803 0.432 0.000 0.807 114 Q CB 2.207 31.185 28.738 0.401 0.000 1.405 114 Q HN 0.700 nan 8.270 nan 0.000 0.419 115 L N 2.390 123.737 121.223 0.206 0.000 2.387 115 L HA 0.323 4.663 4.340 0.000 0.000 0.266 115 L C 1.183 177.829 176.870 -0.373 0.000 1.059 115 L CA 0.105 54.934 54.840 -0.018 0.000 0.801 115 L CB 1.128 43.134 42.059 -0.089 0.000 1.223 115 L HN 0.774 nan 8.230 nan 0.000 0.456 116 K N -0.902 119.123 120.400 -0.624 0.000 2.442 116 K HA -0.177 4.143 4.320 0.000 0.000 0.199 116 K C 0.739 176.899 176.600 -0.732 0.000 1.044 116 K CA 1.389 56.968 56.287 -1.180 0.000 0.941 116 K CB -0.015 32.094 32.500 -0.652 0.000 0.759 116 K HN 0.485 nan 8.250 nan 0.000 0.472 117 D N 0.382 120.512 120.400 -0.449 0.000 2.149 117 D HA -0.070 4.570 4.640 0.000 0.000 0.201 117 D C 1.412 177.628 176.300 -0.140 0.000 0.972 117 D CA 2.061 55.921 54.000 -0.234 0.000 0.835 117 D CB 0.099 40.931 40.800 0.054 0.000 0.966 117 D HN 0.484 nan 8.370 nan 0.000 0.476 118 G N -0.763 107.971 108.800 -0.111 0.000 2.218 118 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 118 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 118 G C 0.364 175.369 174.900 0.175 0.000 0.994 118 G CA 0.474 45.584 45.100 0.017 0.000 0.637 118 G HN 0.612 nan 8.290 nan 0.000 0.505 119 S N 0.328 116.098 115.700 0.117 0.000 2.579 119 S HA 0.685 5.155 4.470 0.000 0.000 0.275 119 S C -0.194 174.483 174.600 0.128 0.000 1.345 119 S CA 0.582 58.812 58.200 0.050 0.000 1.031 119 S CB 1.112 64.344 63.200 0.053 0.000 0.892 119 S HN 1.840 nan 8.310 nan 0.000 0.529 120 Y N -2.278 117.946 120.300 -0.126 0.000 2.656 120 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 120 Y C -1.196 174.409 175.900 -0.493 0.000 1.179 120 Y CA -1.389 56.634 58.100 -0.129 0.000 1.050 120 Y CB 0.786 39.246 38.460 0.001 0.000 1.308 120 Y HN 0.826 nan 8.280 nan 0.000 0.456 121 H N 0.027 119.187 119.070 0.149 0.000 2.894 121 H HA 0.515 5.071 4.556 0.000 0.000 0.367 121 H C -1.613 173.806 175.328 0.153 0.000 1.144 121 H CA -0.965 55.091 56.048 0.013 0.000 1.180 121 H CB 2.589 32.182 29.762 -0.282 0.000 1.758 121 H HN 0.787 nan 8.280 nan 0.000 0.541 122 E N 2.239 122.608 120.200 0.282 0.000 2.288 122 E HA 0.338 4.688 4.350 0.000 0.000 0.268 122 E C -1.463 175.252 176.600 0.192 0.000 0.885 122 E CA -0.702 55.841 56.400 0.238 0.000 0.767 122 E CB 2.070 31.913 29.700 0.237 0.000 1.220 122 E HN 0.548 nan 8.360 nan 0.000 0.427 123 D N 1.389 121.894 120.400 0.175 0.000 2.643 123 D HA 0.340 4.980 4.640 0.000 0.000 0.283 123 D C -1.228 175.115 176.300 0.071 0.000 1.242 123 D CA -0.390 53.685 54.000 0.125 0.000 0.863 123 D CB 2.221 43.058 40.800 0.062 0.000 1.382 123 D HN 0.253 nan 8.370 nan 0.000 0.444 124 V N -0.494 119.401 119.914 -0.032 0.000 2.612 124 V HA 0.934 5.054 4.120 0.000 0.000 0.301 124 V C 0.749 176.754 176.094 -0.149 0.000 1.046 124 V CA -0.633 61.492 62.300 -0.291 0.000 0.946 124 V CB 1.310 32.942 31.823 -0.318 0.000 1.003 124 V HN 0.575 nan 8.190 nan 0.000 0.459 125 G N 0.907 109.598 108.800 -0.180 0.000 2.498 125 G HA2 0.645 4.605 3.960 0.000 0.000 0.312 125 G HA3 0.645 4.605 3.960 0.000 0.000 0.312 125 G C -2.205 172.676 174.900 -0.033 0.000 1.230 125 G CA -0.623 44.437 45.100 -0.067 0.000 0.968 125 G HN 0.617 nan 8.290 nan 0.000 0.481 126 Y N -0.473 119.765 120.300 -0.104 0.000 2.512 126 Y HA 0.656 5.206 4.550 0.000 0.000 0.348 126 Y C 0.266 176.121 175.900 -0.075 0.000 0.990 126 Y CA -0.560 57.486 58.100 -0.091 0.000 1.033 126 Y CB 2.657 41.080 38.460 -0.061 0.000 1.259 126 Y HN 0.792 nan 8.280 nan 0.000 0.461 127 G N 2.790 111.306 108.800 -0.473 0.000 2.590 127 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 127 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 127 G C -2.166 172.602 174.900 -0.221 0.000 1.347 127 G CA -0.651 44.301 45.100 -0.247 0.000 0.963 127 G HN 0.536 nan 8.290 nan 0.000 0.494 128 V N 0.625 120.507 119.914 -0.054 0.000 2.735 128 V HA 0.817 4.937 4.120 0.000 0.000 0.310 128 V C -0.185 175.899 176.094 -0.016 0.000 1.061 128 V CA -0.879 61.426 62.300 0.009 0.000 0.913 128 V CB 2.111 34.013 31.823 0.131 0.000 1.005 128 V HN 0.783 nan 8.190 nan 0.000 0.428 129 S N 2.968 118.657 115.700 -0.018 0.000 2.750 129 S HA 0.539 5.009 4.470 0.000 0.000 0.276 129 S C -1.141 173.433 174.600 -0.044 0.000 1.165 129 S CA -0.534 57.643 58.200 -0.038 0.000 1.047 129 S CB 0.864 64.021 63.200 -0.072 0.000 1.056 129 S HN 0.823 nan 8.310 nan 0.000 0.481 130 E N 2.141 122.310 120.200 -0.052 0.000 2.224 130 E HA 0.581 4.931 4.350 0.000 0.000 0.265 130 E C 0.603 177.060 176.600 -0.239 0.000 0.878 130 E CA -0.502 55.794 56.400 -0.173 0.000 0.759 130 E CB 1.654 31.447 29.700 0.155 0.000 1.164 130 E HN 0.918 nan 8.360 nan 0.000 0.414 131 G N 2.673 111.150 108.800 -0.539 0.000 2.259 131 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 131 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 131 G C 0.285 175.110 174.900 -0.126 0.000 1.001 131 G CA -0.467 44.489 45.100 -0.238 0.000 0.627 131 G HN 0.389 nan 8.290 nan 0.000 0.501 132 L N 0.418 121.587 121.223 -0.090 0.000 2.473 132 L HA 0.347 4.687 4.340 0.000 0.000 0.268 132 L C 1.714 178.630 176.870 0.075 0.000 1.215 132 L CA 0.060 54.901 54.840 0.000 0.000 0.823 132 L CB 0.431 42.495 42.059 0.009 0.000 1.099 132 L HN 0.059 nan 8.230 nan 0.000 0.483 133 K N -0.040 120.417 120.400 0.096 0.000 2.361 133 K HA 0.064 4.384 4.320 0.000 0.000 0.194 133 K C 0.476 177.256 176.600 0.300 0.000 1.032 133 K CA 0.038 56.413 56.287 0.146 0.000 1.048 133 K CB 0.644 33.183 32.500 0.064 0.000 0.842 133 K HN 0.464 nan 8.250 nan 0.000 0.526 134 S N 1.578 117.393 115.700 0.192 0.000 2.452 134 S HA 0.122 4.592 4.470 0.000 0.000 0.284 134 S C 0.895 175.454 174.600 -0.069 0.000 1.171 134 S CA -0.403 57.853 58.200 0.094 0.000 1.064 134 S CB 1.194 64.404 63.200 0.017 0.000 0.967 134 S HN 0.149 nan 8.310 nan 0.000 0.484 135 K N 4.200 124.383 120.400 -0.362 0.000 2.025 135 K HA -0.066 4.255 4.320 0.000 0.000 0.207 135 K C 2.112 178.464 176.600 -0.414 0.000 1.049 135 K CA 1.350 57.081 56.287 -0.926 0.000 0.933 135 K CB -0.446 31.458 32.500 -0.994 0.000 0.714 135 K HN 0.750 nan 8.250 nan 0.000 0.438 136 A N 1.613 124.288 122.820 -0.242 0.000 1.851 136 A HA -0.181 4.140 4.320 0.000 0.000 0.216 136 A C 2.043 179.551 177.584 -0.126 0.000 1.195 136 A CA 1.332 53.277 52.037 -0.153 0.000 0.622 136 A CB -0.750 18.193 19.000 -0.096 0.000 0.831 136 A HN 0.288 nan 8.150 nan 0.000 0.444 137 L N 0.055 121.220 121.223 -0.098 0.000 2.131 137 L HA -0.125 4.215 4.340 0.000 0.000 0.210 137 L C 2.685 179.503 176.870 -0.086 0.000 1.092 137 L CA 2.040 56.837 54.840 -0.071 0.000 0.759 137 L CB -1.479 40.555 42.059 -0.040 0.000 0.903 137 L HN 0.386 nan 8.230 nan 0.000 0.435 138 S N -0.369 115.260 115.700 -0.118 0.000 2.357 138 S HA -0.088 4.382 4.470 0.000 0.000 0.221 138 S C 1.893 176.409 174.600 -0.140 0.000 1.031 138 S CA 0.492 58.620 58.200 -0.120 0.000 0.982 138 S CB -0.068 63.054 63.200 -0.130 0.000 0.853 138 S HN 0.183 nan 8.310 nan 0.000 0.458 139 L N 2.138 123.258 121.223 -0.172 0.000 2.012 139 L HA -0.080 4.260 4.340 0.000 0.000 0.210 139 L C 2.474 179.269 176.870 -0.125 0.000 1.073 139 L CA 1.793 56.537 54.840 -0.160 0.000 0.748 139 L CB -1.313 40.648 42.059 -0.163 0.000 0.891 139 L HN 0.432 nan 8.230 nan 0.000 0.431 140 E N -0.323 119.814 120.200 -0.105 0.000 2.085 140 E HA -0.305 4.046 4.350 0.000 0.000 0.194 140 E C 2.282 178.837 176.600 -0.074 0.000 0.994 140 E CA 1.762 58.114 56.400 -0.079 0.000 0.801 140 E CB -0.058 29.604 29.700 -0.063 0.000 0.743 140 E HN 0.424 nan 8.360 nan 0.000 0.453 141 K N -0.031 120.323 120.400 -0.076 0.000 2.025 141 K HA -0.122 4.198 4.320 0.000 0.000 0.207 141 K C 2.101 178.648 176.600 -0.088 0.000 1.049 141 K CA 1.176 57.422 56.287 -0.068 0.000 0.933 141 K CB -0.215 32.249 32.500 -0.061 0.000 0.714 141 K HN 0.179 nan 8.250 nan 0.000 0.438 142 A N 1.642 124.391 122.820 -0.118 0.000 1.873 142 A HA -0.141 4.179 4.320 0.000 0.000 0.215 142 A C 2.099 179.579 177.584 -0.172 0.000 1.186 142 A CA 1.349 53.289 52.037 -0.163 0.000 0.616 142 A CB -0.450 18.422 19.000 -0.213 0.000 0.823 142 A HN 0.337 nan 8.150 nan 0.000 0.442 143 R N -0.104 120.309 120.500 -0.144 0.000 2.081 143 R HA -0.096 4.244 4.340 0.000 0.000 0.235 143 R C 2.184 178.432 176.300 -0.088 0.000 1.131 143 R CA 1.566 57.592 56.100 -0.122 0.000 0.960 143 R CB -0.340 29.903 30.300 -0.095 0.000 0.856 143 R HN 0.490 nan 8.270 nan 0.000 0.436 144 K N 0.863 121.223 120.400 -0.066 0.000 2.057 144 K HA -0.153 4.167 4.320 0.000 0.000 0.207 144 K C 1.985 178.564 176.600 -0.036 0.000 1.049 144 K CA 1.386 57.651 56.287 -0.037 0.000 0.931 144 K CB -0.014 32.472 32.500 -0.023 0.000 0.714 144 K HN 0.301 nan 8.250 nan 0.000 0.440 145 E N 0.543 120.709 120.200 -0.058 0.000 2.152 145 E HA -0.110 4.240 4.350 0.000 0.000 0.192 145 E C 2.017 178.577 176.600 -0.067 0.000 0.983 145 E CA 0.686 57.054 56.400 -0.053 0.000 0.818 145 E CB -0.024 29.639 29.700 -0.063 0.000 0.758 145 E HN 0.301 nan 8.360 nan 0.000 0.467 146 A N 0.968 123.721 122.820 -0.112 0.000 1.883 146 A HA -0.174 4.146 4.320 0.000 0.000 0.217 146 A C 2.485 180.023 177.584 -0.077 0.000 1.186 146 A CA 1.305 53.258 52.037 -0.140 0.000 0.624 146 A CB -0.734 18.130 19.000 -0.227 0.000 0.822 146 A HN 0.117 nan 8.150 nan 0.000 0.444 147 V N -0.349 119.539 119.914 -0.043 0.000 2.261 147 V HA -0.237 3.883 4.120 0.000 0.000 0.246 147 V C 2.757 178.868 176.094 0.029 0.000 1.047 147 V CA 2.527 64.835 62.300 0.012 0.000 1.015 147 V CB -1.344 30.505 31.823 0.043 0.000 0.642 147 V HN 0.610 nan 8.190 nan 0.000 0.446 148 T N -0.547 114.020 114.554 0.021 0.000 2.788 148 T HA -0.228 4.122 4.350 0.000 0.000 0.268 148 T C 1.720 176.427 174.700 0.013 0.000 1.044 148 T CA 1.857 63.972 62.100 0.026 0.000 1.139 148 T CB -0.385 68.502 68.868 0.033 0.000 0.867 148 T HN 0.574 nan 8.240 nan 0.000 0.454 149 D N 0.700 121.099 120.400 -0.002 0.000 2.117 149 D HA -0.032 4.608 4.640 0.000 0.000 0.197 149 D C 2.330 178.630 176.300 0.000 0.000 0.987 149 D CA 1.325 55.324 54.000 -0.003 0.000 0.829 149 D CB -0.616 40.178 40.800 -0.010 0.000 0.961 149 D HN 0.380 nan 8.370 nan 0.000 0.460 150 G N 0.199 108.995 108.800 -0.007 0.000 2.408 150 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 150 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 150 G C 1.519 176.441 174.900 0.037 0.000 1.150 150 G CA 0.837 45.937 45.100 0.001 0.000 0.776 150 G HN 0.351 nan 8.290 nan 0.000 0.542 151 L N 0.648 121.892 121.223 0.035 0.000 2.046 151 L HA 0.081 4.421 4.340 0.000 0.000 0.208 151 L C 2.624 179.504 176.870 0.018 0.000 1.077 151 L CA 1.943 56.797 54.840 0.023 0.000 0.747 151 L CB -0.543 41.471 42.059 -0.075 0.000 0.896 151 L HN 0.117 nan 8.230 nan 0.000 0.432 152 K N -0.661 119.743 120.400 0.007 0.000 2.057 152 K HA -0.144 4.176 4.320 0.000 0.000 0.207 152 K C 2.164 178.767 176.600 0.005 0.000 1.049 152 K CA 1.687 57.975 56.287 0.001 0.000 0.931 152 K CB -0.180 32.327 32.500 0.012 0.000 0.714 152 K HN 0.378 nan 8.250 nan 0.000 0.440 153 R N 0.422 120.927 120.500 0.010 0.000 2.092 153 R HA -0.057 4.283 4.340 0.000 0.000 0.231 153 R C 2.416 178.716 176.300 -0.000 0.000 1.119 153 R CA 1.117 57.217 56.100 -0.000 0.000 0.970 153 R CB -0.354 29.947 30.300 0.002 0.000 0.864 153 R HN 0.167 nan 8.270 nan 0.000 0.440 154 A N 1.369 124.213 122.820 0.040 0.000 1.877 154 A HA -0.144 4.176 4.320 0.000 0.000 0.216 154 A C 2.026 179.644 177.584 0.056 0.000 1.186 154 A CA 1.092 53.170 52.037 0.069 0.000 0.620 154 A CB -0.394 18.697 19.000 0.151 0.000 0.822 154 A HN 0.094 nan 8.150 nan 0.000 0.443 155 L N 0.094 121.381 121.223 0.107 0.000 2.131 155 L HA -0.120 4.220 4.340 0.000 0.000 0.210 155 L C 2.511 179.445 176.870 0.106 0.000 1.092 155 L CA 1.558 56.512 54.840 0.190 0.000 0.759 155 L CB -1.120 40.982 42.059 0.072 0.000 0.903 155 L HN 0.401 nan 8.230 nan 0.000 0.435 156 R N -1.132 119.361 120.500 -0.011 0.000 2.139 156 R HA -0.157 4.183 4.340 0.000 0.000 0.243 156 R C 2.152 178.370 176.300 -0.137 0.000 1.145 156 R CA 1.446 57.508 56.100 -0.064 0.000 0.976 156 R CB -0.523 29.730 30.300 -0.079 0.000 0.866 156 R HN 0.329 nan 8.270 nan 0.000 0.449 157 S N 0.552 116.080 115.700 -0.287 0.000 2.440 157 S HA -0.112 4.358 4.470 0.000 0.000 0.238 157 S C 1.414 175.673 174.600 -0.568 0.000 1.010 157 S CA 1.161 58.999 58.200 -0.604 0.000 0.972 157 S CB -0.227 62.245 63.200 -1.213 0.000 0.774 157 S HN 0.275 nan 8.310 nan 0.000 0.501 158 F N 1.295 121.184 119.950 -0.101 0.000 2.456 158 F HA 0.294 4.821 4.527 0.000 0.000 0.298 158 F C 1.601 177.389 175.800 -0.020 0.000 1.104 158 F CA 0.462 58.482 58.000 0.034 0.000 1.435 158 F CB 0.165 39.285 39.000 0.201 0.000 1.078 158 F HN 0.345 nan 8.300 nan 0.000 0.546 159 G N -0.789 108.049 108.800 0.064 0.000 2.356 159 G HA2 -0.097 3.863 3.960 0.000 0.000 0.300 159 G HA3 -0.097 3.863 3.960 0.000 0.000 0.300 159 G C -0.237 174.615 174.900 -0.081 0.000 1.331 159 G CA -0.610 44.480 45.100 -0.016 0.000 0.905 159 G HN -0.175 nan 8.290 nan 0.000 0.587 160 N N -0.030 118.600 118.700 -0.117 0.000 2.069 160 N HA -0.145 4.595 4.740 0.000 0.000 0.191 160 N C 2.645 178.033 175.510 -0.203 0.000 1.031 160 N CA 1.906 54.849 53.050 -0.178 0.000 0.852 160 N CB -0.481 37.895 38.487 -0.184 0.000 1.018 160 N HN 0.874 nan 8.380 nan 0.000 0.423 161 A N 0.643 123.352 122.820 -0.185 0.000 2.076 161 A HA -0.074 4.246 4.320 0.000 0.000 0.220 161 A C 1.659 179.089 177.584 -0.255 0.000 1.160 161 A CA 0.936 52.834 52.037 -0.233 0.000 0.653 161 A CB -0.194 18.674 19.000 -0.219 0.000 0.801 161 A HN 0.166 nan 8.150 nan 0.000 0.455 162 L N -1.627 119.491 121.223 -0.176 0.000 2.818 162 L HA 0.272 4.612 4.340 0.000 0.000 0.243 162 L C 1.424 178.215 176.870 -0.132 0.000 1.185 162 L CA 1.256 56.008 54.840 -0.146 0.000 0.988 162 L CB -0.641 41.404 42.059 -0.024 0.000 1.292 162 L HN 0.626 nan 8.230 nan 0.000 0.519 163 G N 0.116 108.814 108.800 -0.170 0.000 2.192 163 G HA2 -0.279 3.681 3.960 0.000 0.000 0.193 163 G HA3 -0.279 3.681 3.960 0.000 0.000 0.193 163 G C 1.011 175.822 174.900 -0.148 0.000 0.999 163 G CA 0.343 45.353 45.100 -0.150 0.000 0.659 163 G HN 0.393 nan 8.290 nan 0.000 0.503 164 N N 0.401 119.009 118.700 -0.153 0.000 2.381 164 N HA -0.137 4.603 4.740 0.000 0.000 0.182 164 N C 2.523 177.920 175.510 -0.189 0.000 1.025 164 N CA 1.940 54.903 53.050 -0.145 0.000 0.888 164 N CB -0.297 38.113 38.487 -0.129 0.000 0.965 164 N HN 0.836 nan 8.380 nan 0.000 0.438 165 C N -0.329 118.787 119.300 -0.307 0.000 2.457 165 C HA 0.103 4.563 4.460 0.000 0.000 0.278 165 C C 2.505 177.257 174.990 -0.396 0.000 1.309 165 C CA -0.496 58.227 59.018 -0.493 0.000 1.735 165 C CB -1.480 25.676 27.740 -0.974 0.000 1.992 165 C HN 0.355 nan 8.230 nan 0.000 0.493 166 I N 2.565 122.970 120.570 -0.276 0.000 2.354 166 I HA -0.175 3.995 4.170 0.000 0.000 0.258 166 I C 1.869 178.027 176.117 0.068 0.000 1.111 166 I CA 1.963 63.251 61.300 -0.019 0.000 1.390 166 I CB -0.407 37.591 38.000 -0.003 0.000 1.072 166 I HN 0.555 nan 8.210 nan 0.000 0.441 167 L N -1.631 119.602 121.223 0.018 0.000 2.808 167 L HA 0.361 4.701 4.340 0.000 0.000 0.246 167 L C 0.355 177.254 176.870 0.048 0.000 1.153 167 L CA 0.015 54.880 54.840 0.042 0.000 0.956 167 L CB -1.392 40.677 42.059 0.017 0.000 1.270 167 L HN -0.010 nan 8.230 nan 0.000 0.528 168 D N 1.777 122.213 120.400 0.060 0.000 2.374 168 D HA 0.113 4.753 4.640 0.000 0.000 0.240 168 D C 1.061 177.437 176.300 0.126 0.000 1.229 168 D CA 0.153 54.197 54.000 0.072 0.000 0.895 168 D CB 1.138 41.966 40.800 0.047 0.000 1.046 168 D HN 0.150 nan 8.370 nan 0.000 0.498 169 K N 2.147 122.593 120.400 0.077 0.000 2.160 169 K HA -0.163 4.157 4.320 0.000 0.000 0.206 169 K C 1.003 177.637 176.600 0.056 0.000 1.047 169 K CA 1.256 57.579 56.287 0.061 0.000 0.930 169 K CB 0.223 32.745 32.500 0.036 0.000 0.720 169 K HN 0.471 nan 8.250 nan 0.000 0.450 170 D N -0.252 120.187 120.400 0.066 0.000 2.183 170 D HA -0.147 4.493 4.640 0.000 0.000 0.203 170 D C 1.733 178.075 176.300 0.070 0.000 0.969 170 D CA 0.921 54.952 54.000 0.052 0.000 0.842 170 D CB -0.089 40.741 40.800 0.049 0.000 0.957 170 D HN 0.261 nan 8.370 nan 0.000 0.484 171 Y N 1.757 122.051 120.300 -0.009 0.000 2.184 171 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 171 Y C 2.203 178.099 175.900 -0.008 0.000 1.129 171 Y CA 1.089 59.182 58.100 -0.011 0.000 1.144 171 Y CB -0.480 37.971 38.460 -0.015 0.000 0.995 171 Y HN -0.164 nan 8.280 nan 0.000 0.513 172 L N 0.135 121.314 121.223 -0.074 0.000 2.012 172 L HA -0.258 4.082 4.340 0.000 0.000 0.210 172 L C 2.775 179.547 176.870 -0.163 0.000 1.073 172 L CA 1.920 56.665 54.840 -0.158 0.000 0.748 172 L CB -0.614 41.451 42.059 0.009 0.000 0.891 172 L HN 0.185 nan 8.230 nan 0.000 0.431 173 R N 0.095 120.543 120.500 -0.086 0.000 2.080 173 R HA -0.210 4.130 4.340 0.000 0.000 0.236 173 R C 2.541 178.783 176.300 -0.095 0.000 1.137 173 R CA 1.974 58.034 56.100 -0.067 0.000 0.943 173 R CB -0.326 29.955 30.300 -0.030 0.000 0.846 173 R HN 0.344 nan 8.270 nan 0.000 0.431 174 S N -0.283 115.350 115.700 -0.112 0.000 2.555 174 S HA -0.029 4.441 4.470 0.000 0.000 0.230 174 S C 1.813 176.314 174.600 -0.166 0.000 0.978 174 S CA 0.461 58.594 58.200 -0.110 0.000 0.934 174 S CB -0.094 63.061 63.200 -0.075 0.000 0.766 174 S HN 0.400 nan 8.310 nan 0.000 0.533 175 L N 0.953 122.019 121.223 -0.262 0.000 2.162 175 L HA 0.083 4.423 4.340 0.000 0.000 0.205 175 L C 2.491 179.267 176.870 -0.157 0.000 1.086 175 L CA 0.695 55.368 54.840 -0.279 0.000 0.778 175 L CB -0.455 41.344 42.059 -0.432 0.000 0.928 175 L HN 0.383 nan 8.230 nan 0.000 0.446 176 N N 0.633 119.257 118.700 -0.128 0.000 2.223 176 N HA -0.157 4.583 4.740 0.000 0.000 0.185 176 N C 0.785 176.258 175.510 -0.062 0.000 1.016 176 N CA 0.969 53.971 53.050 -0.080 0.000 0.863 176 N CB 0.059 38.509 38.487 -0.062 0.000 0.983 176 N HN 0.290 nan 8.380 nan 0.000 0.429 177 K N 0.905 121.267 120.400 -0.064 0.000 3.025 177 K HA 0.160 4.480 4.320 0.000 0.000 0.260 177 K C -0.072 176.501 176.600 -0.045 0.000 1.023 177 K CA 0.144 56.402 56.287 -0.047 0.000 1.194 177 K CB 0.075 32.550 32.500 -0.043 0.000 1.094 177 K HN 0.124 nan 8.250 nan 0.000 0.460 178 L N -0.030 121.164 121.223 -0.049 0.000 2.257 178 L HA 0.476 4.816 4.340 0.000 0.000 0.257 178 L C -1.948 174.902 176.870 -0.034 0.000 1.033 178 L CA -2.364 52.450 54.840 -0.042 0.000 0.835 178 L CB 1.240 43.268 42.059 -0.052 0.000 1.398 178 L HN 0.021 nan 8.230 nan 0.000 0.429 179 P HA 0.199 nan 4.420 nan 0.000 0.282 179 P C -1.000 176.285 177.300 -0.026 0.000 1.286 179 P CA -0.641 62.444 63.100 -0.024 0.000 0.777 179 P CB 0.353 32.040 31.700 -0.021 0.000 1.184 180 R N 0.742 121.228 120.500 -0.022 0.000 2.340 180 R HA 0.151 4.491 4.340 0.000 0.000 0.300 180 R C -0.205 176.080 176.300 -0.024 0.000 1.069 180 R CA -0.258 55.829 56.100 -0.022 0.000 0.984 180 R CB 0.268 30.558 30.300 -0.017 0.000 1.003 180 R HN 0.316 nan 8.270 nan 0.000 0.459 181 Q N 5.145 124.928 119.800 -0.028 0.000 2.360 181 Q HA 0.237 4.577 4.340 0.000 0.000 0.254 181 Q C -1.091 174.892 176.000 -0.028 0.000 0.975 181 Q CA -0.461 55.323 55.803 -0.032 0.000 0.912 181 Q CB 0.853 29.568 28.738 -0.039 0.000 1.212 181 Q HN 0.552 nan 8.270 nan 0.000 0.452 182 L N 2.870 124.078 121.223 -0.026 0.000 2.264 182 L HA 0.749 5.089 4.340 0.000 0.000 0.289 182 L C -1.956 174.899 176.870 -0.025 0.000 1.044 182 L CA -2.225 52.602 54.840 -0.022 0.000 0.807 182 L CB 0.349 42.397 42.059 -0.018 0.000 1.192 182 L HN 0.451 nan 8.230 nan 0.000 0.425 183 P HA -0.110 nan 4.420 nan 0.000 0.266 183 P C -0.431 176.854 177.300 -0.024 0.000 1.162 183 P CA 0.065 63.153 63.100 -0.021 0.000 0.758 183 P CB 0.392 32.084 31.700 -0.012 0.000 0.774 184 L N 3.051 124.257 121.223 -0.029 0.000 2.395 184 L HA 0.158 4.498 4.340 0.000 0.000 0.269 184 L C 0.368 177.226 176.870 -0.020 0.000 1.133 184 L CA -0.081 54.741 54.840 -0.029 0.000 0.812 184 L CB 0.721 42.756 42.059 -0.041 0.000 1.125 184 L HN 0.388 nan 8.230 nan 0.000 0.452 185 E N 3.397 123.586 120.200 -0.018 0.000 2.194 185 E HA 0.243 4.593 4.350 0.000 0.000 0.284 185 E C -0.799 175.794 176.600 -0.013 0.000 1.035 185 E CA -0.392 56.000 56.400 -0.013 0.000 0.836 185 E CB 1.684 31.377 29.700 -0.012 0.000 1.070 185 E HN 0.335 nan 8.360 nan 0.000 0.401 186 V N 2.788 122.695 119.914 -0.011 0.000 2.407 186 V HA 0.086 4.206 4.120 0.000 0.000 0.278 186 V C 0.277 176.367 176.094 -0.007 0.000 1.037 186 V CA -0.893 61.402 62.300 -0.009 0.000 0.900 186 V CB 1.458 33.276 31.823 -0.008 0.000 0.983 186 V HN 0.466 nan 8.190 nan 0.000 0.459 187 D N 4.330 124.727 120.400 -0.005 0.000 2.422 187 D HA 0.232 4.872 4.640 0.000 0.000 0.227 187 D C 0.699 176.998 176.300 -0.003 0.000 1.190 187 D CA -0.165 53.833 54.000 -0.004 0.000 0.905 187 D CB 0.715 41.513 40.800 -0.003 0.000 1.034 187 D HN 0.505 nan 8.370 nan 0.000 0.507 188 L N 3.196 124.417 121.223 -0.004 0.000 2.713 188 L HA 0.031 4.371 4.340 0.000 0.000 0.245 188 L C 1.922 178.791 176.870 -0.002 0.000 1.169 188 L CA -0.085 54.753 54.840 -0.003 0.000 0.962 188 L CB -0.586 41.471 42.059 -0.004 0.000 1.161 188 L HN 0.367 nan 8.230 nan 0.000 0.427 189 T N 0.302 114.855 114.554 -0.002 0.000 2.622 189 T HA -0.196 4.154 4.350 0.000 0.000 0.266 189 T C 1.641 176.341 174.700 -0.001 0.000 1.047 189 T CA 1.565 63.664 62.100 -0.001 0.000 1.159 189 T CB -0.024 68.844 68.868 -0.001 0.000 0.863 189 T HN 0.352 nan 8.240 nan 0.000 0.422 190 K N 1.220 121.620 120.400 0.001 0.000 2.504 190 K HA 0.413 4.733 4.320 0.000 0.000 0.199 190 K C 0.524 177.125 176.600 0.001 0.000 1.028 190 K CA -0.502 55.785 56.287 0.002 0.000 1.164 190 K CB 0.134 32.636 32.500 0.003 0.000 0.877 190 K HN 0.287 nan 8.250 nan 0.000 0.508 191 A N 2.287 125.107 122.820 0.000 0.000 2.555 191 A HA -0.073 4.247 4.320 0.000 0.000 0.233 191 A C 0.145 177.728 177.584 -0.001 0.000 1.060 191 A CA 0.125 52.161 52.037 -0.000 0.000 0.759 191 A CB 0.104 19.103 19.000 -0.002 0.000 0.995 191 A HN 0.290 nan 8.150 nan 0.000 0.506 192 K N 1.466 121.866 120.400 -0.002 0.000 2.339 192 K HA 0.268 4.588 4.320 0.000 0.000 0.286 192 K C 0.312 176.909 176.600 -0.004 0.000 1.050 192 K CA -0.119 56.166 56.287 -0.003 0.000 0.956 192 K CB 0.302 32.800 32.500 -0.004 0.000 0.990 192 K HN 0.729 nan 8.250 nan 0.000 0.475 193 R N 2.237 122.735 120.500 -0.004 0.000 2.487 193 R HA 0.110 4.450 4.340 0.000 0.000 0.272 193 R C 0.107 176.404 176.300 -0.005 0.000 0.928 193 R CA -0.041 56.056 56.100 -0.005 0.000 1.077 193 R CB 0.916 31.213 30.300 -0.004 0.000 1.265 193 R HN 0.637 nan 8.270 nan 0.000 0.537 194 Q N -0.388 119.409 119.800 -0.006 0.000 2.495 194 Q HA 0.235 4.575 4.340 0.000 0.000 0.283 194 Q C -0.397 175.598 176.000 -0.008 0.000 1.097 194 Q CA -0.813 54.986 55.803 -0.007 0.000 0.836 194 Q CB 1.684 30.418 28.738 -0.007 0.000 1.426 194 Q HN -0.118 nan 8.270 nan 0.000 0.459 195 D N -0.155 120.240 120.400 -0.008 0.000 2.269 195 D HA 0.031 4.671 4.640 0.000 0.000 0.220 195 D C 0.587 176.881 176.300 -0.011 0.000 0.962 195 D CA 0.288 54.282 54.000 -0.010 0.000 0.884 195 D CB 0.304 41.099 40.800 -0.009 0.000 1.023 195 D HN 0.214 nan 8.370 nan 0.000 0.484 196 L N 2.027 123.244 121.223 -0.009 0.000 2.628 196 L HA -0.090 4.250 4.340 0.000 0.000 0.292 196 L C 0.041 176.906 176.870 -0.009 0.000 1.250 196 L CA 1.258 56.093 54.840 -0.009 0.000 0.892 196 L CB 0.225 42.279 42.059 -0.008 0.000 1.138 196 L HN 0.045 nan 8.230 nan 0.000 0.502 197 E N 6.449 126.644 120.200 -0.008 0.000 2.731 197 E HA 0.232 4.582 4.350 0.000 0.000 0.248 197 E C -1.876 174.722 176.600 -0.004 0.000 1.084 197 E CA -1.465 54.930 56.400 -0.008 0.000 0.776 197 E CB 1.399 31.091 29.700 -0.014 0.000 1.404 197 E HN 0.429 nan 8.360 nan 0.000 0.395 198 P HA -0.192 nan 4.420 nan 0.000 0.216 198 P C 1.568 178.870 177.300 0.004 0.000 1.150 198 P CA 1.324 64.422 63.100 -0.003 0.000 0.837 198 P CB 0.374 32.069 31.700 -0.007 0.000 0.786 199 S N -1.738 113.967 115.700 0.007 0.000 2.436 199 S HA -0.046 4.425 4.470 0.000 0.000 0.228 199 S C 1.910 176.524 174.600 0.024 0.000 1.014 199 S CA 0.700 58.910 58.200 0.015 0.000 0.950 199 S CB -1.316 61.894 63.200 0.016 0.000 0.784 199 S HN -0.078 nan 8.310 nan 0.000 0.504 200 V N 2.159 122.083 119.914 0.017 0.000 2.270 200 V HA -0.089 4.031 4.120 0.000 0.000 0.245 200 V C 2.869 178.983 176.094 0.033 0.000 1.043 200 V CA 2.220 64.531 62.300 0.019 0.000 1.014 200 V CB -0.904 30.918 31.823 -0.002 0.000 0.645 200 V HN 0.605 nan 8.190 nan 0.000 0.447 201 E N 0.430 120.647 120.200 0.028 0.000 2.171 201 E HA -0.261 4.089 4.350 0.000 0.000 0.197 201 E C 2.066 178.709 176.600 0.072 0.000 0.997 201 E CA 1.920 58.346 56.400 0.043 0.000 0.810 201 E CB -0.189 29.524 29.700 0.021 0.000 0.738 201 E HN 0.670 nan 8.360 nan 0.000 0.467 202 E N -0.703 119.530 120.200 0.054 0.000 2.014 202 E HA -0.093 4.257 4.350 0.000 0.000 0.190 202 E C 2.040 178.705 176.600 0.108 0.000 0.980 202 E CA 0.775 57.218 56.400 0.071 0.000 0.807 202 E CB -0.278 29.444 29.700 0.037 0.000 0.770 202 E HN 0.348 nan 8.360 nan 0.000 0.451 203 A N 1.640 124.505 122.820 0.076 0.000 1.927 203 A HA -0.271 4.049 4.320 0.000 0.000 0.220 203 A C 2.128 179.760 177.584 0.079 0.000 1.185 203 A CA 1.742 53.823 52.037 0.073 0.000 0.639 203 A CB -0.613 18.424 19.000 0.061 0.000 0.820 203 A HN 0.152 nan 8.150 nan 0.000 0.451 204 R N -2.204 118.346 120.500 0.083 0.000 2.070 204 R HA -0.181 4.159 4.340 0.000 0.000 0.233 204 R C 2.122 178.471 176.300 0.082 0.000 1.137 204 R CA 1.938 58.082 56.100 0.073 0.000 0.945 204 R CB -0.550 29.793 30.300 0.071 0.000 0.845 204 R HN 0.644 nan 8.270 nan 0.000 0.430 205 Y N 1.739 122.046 120.300 0.010 0.000 2.256 205 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 205 Y C 1.387 177.293 175.900 0.009 0.000 1.155 205 Y CA 1.746 59.851 58.100 0.008 0.000 1.203 205 Y CB -0.032 38.431 38.460 0.006 0.000 0.980 205 Y HN 0.172 nan 8.280 nan 0.000 0.530 206 N N -0.698 118.080 118.700 0.129 0.000 2.398 206 N HA -0.051 4.689 4.740 0.000 0.000 0.188 206 N C 1.649 177.154 175.510 -0.007 0.000 1.122 206 N CA 0.938 54.024 53.050 0.060 0.000 0.866 206 N CB -0.107 38.438 38.487 0.098 0.000 0.970 206 N HN 0.449 nan 8.380 nan 0.000 0.462 207 S N -0.860 114.827 115.700 -0.023 0.000 2.528 207 S HA 0.007 4.477 4.470 0.000 0.000 0.219 207 S C 1.265 175.830 174.600 -0.057 0.000 0.985 207 S CA -0.229 57.958 58.200 -0.022 0.000 0.914 207 S CB -0.405 62.796 63.200 0.001 0.000 0.776 207 S HN 0.249 nan 8.310 nan 0.000 0.526 208 C N 2.585 121.814 119.300 -0.119 0.000 2.271 208 C HA 0.610 5.070 4.460 0.000 0.000 0.364 208 C C 0.908 175.827 174.990 -0.119 0.000 1.337 208 C CA -1.014 57.923 59.018 -0.135 0.000 1.753 208 C CB -2.316 25.296 27.740 -0.214 0.000 2.123 208 C HN 0.497 nan 8.230 nan 0.000 0.577 209 R N 0.000 120.455 120.500 -0.076 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 209 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535