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 1ib1_1_H DATA FIRST_RESID 18 DATA SEQUENCE SGIPGSPGRQ RRHXLPANEF RCLTPEDAAG VFEIEREAFI SVSGNCPLNL DATA SEQUENCE DEVQHFLTLC PELSLGWFVE GRLVAFIIGS LWDEERLTQE SLALHRPRGH DATA SEQUENCE SAHLHALAVH RSFRQQGKGS VLLWRYLHHV GAQPAVRRAV LMCEDALVPF DATA SEQUENCE YQRFGFHPAG PCAIVVGSLT FTEMHCSLR 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.576 174.600 -0.040 0.000 1.055 18 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 18 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 19 G N 3.679 112.462 108.800 -0.028 0.000 2.255 19 G HA2 0.329 4.289 3.960 -0.000 0.000 0.267 19 G HA3 0.329 4.289 3.960 -0.000 0.000 0.267 19 G C 0.000 174.884 174.900 -0.027 0.000 1.177 19 G CA 0.132 45.218 45.100 -0.023 0.000 1.027 19 G HN 0.637 nan 8.290 nan 0.000 0.437 20 I N 5.134 125.689 120.570 -0.026 0.000 2.460 20 I HA 0.186 4.356 4.170 -0.000 0.000 0.277 20 I C -2.132 173.974 176.117 -0.017 0.000 1.057 20 I CA -1.952 59.334 61.300 -0.024 0.000 1.179 20 I CB 1.432 39.415 38.000 -0.028 0.000 1.329 20 I HN 0.242 nan 8.210 nan 0.000 0.478 21 P HA 0.109 nan 4.420 nan 0.000 0.262 21 P C 1.030 178.324 177.300 -0.010 0.000 1.182 21 P CA 0.894 63.988 63.100 -0.011 0.000 0.761 21 P CB 0.637 32.332 31.700 -0.009 0.000 0.795 22 G N 2.073 110.868 108.800 -0.009 0.000 2.241 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 22 G C 0.365 175.260 174.900 -0.009 0.000 0.998 22 G CA 0.057 45.152 45.100 -0.008 0.000 0.621 22 G HN 0.567 nan 8.290 nan 0.000 0.519 23 S N 1.729 117.422 115.700 -0.011 0.000 2.399 23 S HA 0.532 5.002 4.470 -0.000 0.000 0.215 23 S C -1.005 173.587 174.600 -0.012 0.000 1.456 23 S CA -0.420 57.773 58.200 -0.012 0.000 1.199 23 S CB 2.035 65.226 63.200 -0.014 0.000 1.063 23 S HN 0.149 nan 8.310 nan 0.000 0.476 24 P HA -0.122 nan 4.420 nan 0.000 0.215 24 P C 1.446 178.740 177.300 -0.010 0.000 1.163 24 P CA 1.155 64.250 63.100 -0.009 0.000 0.894 24 P CB 0.157 31.853 31.700 -0.007 0.000 0.791 25 G N -2.188 106.606 108.800 -0.009 0.000 3.042 25 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 25 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 25 G C 0.339 175.231 174.900 -0.013 0.000 1.166 25 G CA -0.120 44.975 45.100 -0.009 0.000 0.767 25 G HN 0.169 nan 8.290 nan 0.000 0.546 26 R N 1.154 121.644 120.500 -0.017 0.000 2.410 26 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 26 R C 0.231 176.511 176.300 -0.033 0.000 1.051 26 R CA -0.264 55.822 56.100 -0.023 0.000 1.021 26 R CB 0.630 30.916 30.300 -0.023 0.000 1.032 26 R HN 0.349 nan 8.270 nan 0.000 0.481 27 Q N 2.296 122.069 119.800 -0.044 0.000 2.241 27 Q HA 0.365 4.705 4.340 -0.000 0.000 0.254 27 Q C -0.408 175.531 176.000 -0.102 0.000 0.917 27 Q CA -0.841 54.920 55.803 -0.070 0.000 0.919 27 Q CB 1.951 30.647 28.738 -0.070 0.000 1.237 27 Q HN 0.392 nan 8.270 nan 0.000 0.434 28 R N 1.617 122.043 120.500 -0.124 0.000 2.594 28 R HA 0.102 4.442 4.340 -0.000 0.000 0.272 28 R C -0.370 175.788 176.300 -0.237 0.000 1.074 28 R CA -0.379 55.639 56.100 -0.136 0.000 1.105 28 R CB 0.622 30.859 30.300 -0.106 0.000 1.008 28 R HN 0.663 nan 8.270 nan 0.000 0.472 29 R N 2.118 122.515 120.500 -0.171 0.000 2.784 29 R HA 0.104 4.444 4.340 -0.000 0.000 0.266 29 R C -0.030 176.142 176.300 -0.213 0.000 1.044 29 R CA 0.146 56.138 56.100 -0.179 0.000 1.151 29 R CB 0.129 30.390 30.300 -0.063 0.000 1.037 29 R HN 0.524 nan 8.270 nan 0.000 0.478 33 P HA 0.674 nan 4.420 nan 0.000 0.297 33 P C -1.126 176.181 177.300 0.012 0.000 1.303 33 P CA -0.584 62.517 63.100 0.002 0.000 0.753 33 P CB 1.347 33.030 31.700 -0.028 0.000 1.281 34 A N 0.326 123.151 122.820 0.008 0.000 2.876 34 A HA 0.486 4.806 4.320 -0.000 0.000 0.309 34 A C -0.916 176.674 177.584 0.009 0.000 1.168 34 A CA -0.572 51.478 52.037 0.023 0.000 0.762 34 A CB -0.764 18.252 19.000 0.027 0.000 1.262 34 A HN 0.609 nan 8.150 nan 0.000 0.435 35 N N 1.264 119.974 118.700 0.017 0.000 3.107 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.284 35 N C -0.434 174.953 175.510 -0.204 0.000 1.807 35 N CA 1.976 54.992 53.050 -0.056 0.000 1.776 35 N CB -0.238 38.246 38.487 -0.005 0.000 0.810 35 N HN 0.993 nan 8.380 nan 0.000 0.519 36 E N 0.553 120.558 120.200 -0.323 0.000 2.437 36 E HA 0.641 4.991 4.350 -0.000 0.000 0.280 36 E C -1.447 174.898 176.600 -0.426 0.000 1.044 36 E CA -0.852 55.380 56.400 -0.280 0.000 0.826 36 E CB 1.115 30.749 29.700 -0.110 0.000 1.358 36 E HN 0.162 nan 8.360 nan 0.000 0.459 37 F N 0.430 120.322 119.950 -0.097 0.000 2.467 37 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 37 F C 0.177 176.001 175.800 0.040 0.000 1.123 37 F CA -0.477 57.520 58.000 -0.005 0.000 0.964 37 F CB 1.956 40.910 39.000 -0.077 0.000 1.136 37 F HN 0.277 nan 8.300 nan 0.000 0.447 38 R N 1.462 122.150 120.500 0.313 0.000 2.799 38 R HA 0.608 4.948 4.340 -0.000 0.000 0.270 38 R C -1.621 174.807 176.300 0.214 0.000 1.010 38 R CA -0.938 55.259 56.100 0.163 0.000 0.916 38 R CB 1.561 31.824 30.300 -0.060 0.000 1.228 38 R HN 0.526 nan 8.270 nan 0.000 0.469 39 C N 2.002 121.369 119.300 0.112 0.000 2.601 39 C HA 0.320 4.780 4.460 -0.000 0.000 0.409 39 C C 0.686 175.784 174.990 0.180 0.000 1.293 39 C CA -0.424 58.675 59.018 0.134 0.000 2.101 39 C CB -0.426 27.381 27.740 0.112 0.000 2.639 39 C HN 0.487 nan 8.230 nan 0.000 0.592 40 L N 3.047 124.392 121.223 0.203 0.000 2.439 40 L HA 0.462 4.802 4.340 -0.000 0.000 0.261 40 L C 0.898 177.841 176.870 0.122 0.000 1.153 40 L CA 0.096 55.061 54.840 0.208 0.000 0.808 40 L CB 0.639 42.801 42.059 0.172 0.000 1.126 40 L HN 0.799 nan 8.230 nan 0.000 0.460 41 T N -2.514 112.102 114.554 0.103 0.000 2.950 41 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 41 T C -2.170 172.555 174.700 0.041 0.000 1.035 41 T CA -2.058 60.075 62.100 0.056 0.000 1.028 41 T CB 1.900 70.789 68.868 0.035 0.000 1.109 41 T HN 0.263 nan 8.240 nan 0.000 0.514 42 P HA -0.062 nan 4.420 nan 0.000 0.218 42 P C 0.929 178.233 177.300 0.008 0.000 1.146 42 P CA 0.952 64.057 63.100 0.008 0.000 0.813 42 P CB 0.034 31.735 31.700 0.002 0.000 0.778 43 E N -0.849 119.362 120.200 0.017 0.000 2.274 43 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 43 E C 1.301 177.919 176.600 0.031 0.000 0.996 43 E CA 0.808 57.220 56.400 0.019 0.000 0.840 43 E CB -0.828 28.883 29.700 0.018 0.000 0.772 43 E HN 0.327 nan 8.360 nan 0.000 0.491 44 D N -0.050 120.377 120.400 0.045 0.000 2.349 44 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 44 D C 1.479 177.777 176.300 -0.003 0.000 1.029 44 D CA 0.532 54.565 54.000 0.054 0.000 0.879 44 D CB 0.283 41.152 40.800 0.115 0.000 0.906 44 D HN 0.172 nan 8.370 nan 0.000 0.528 45 A N 1.350 124.163 122.820 -0.012 0.000 1.902 45 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 45 A C 2.377 179.956 177.584 -0.009 0.000 1.181 45 A CA 1.762 53.776 52.037 -0.038 0.000 0.623 45 A CB -0.443 18.535 19.000 -0.037 0.000 0.818 45 A HN 0.243 nan 8.150 nan 0.000 0.443 46 A N -0.503 122.327 122.820 0.017 0.000 1.908 46 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 46 A C 2.381 180.009 177.584 0.073 0.000 1.181 46 A CA 1.960 54.035 52.037 0.063 0.000 0.627 46 A CB -1.332 17.698 19.000 0.049 0.000 0.818 46 A HN 0.762 nan 8.150 nan 0.000 0.445 47 G N -0.880 107.937 108.800 0.028 0.000 2.443 47 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.219 47 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.219 47 G C 1.439 176.313 174.900 -0.042 0.000 1.131 47 G CA 1.114 46.223 45.100 0.014 0.000 0.775 47 G HN 0.315 nan 8.290 nan 0.000 0.547 48 V N 0.320 120.145 119.914 -0.147 0.000 2.244 48 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 48 V C 2.274 178.245 176.094 -0.206 0.000 1.042 48 V CA 1.614 63.650 62.300 -0.439 0.000 1.006 48 V CB -0.735 30.704 31.823 -0.640 0.000 0.641 48 V HN 0.342 nan 8.190 nan 0.000 0.446 49 F N 1.221 121.065 119.950 -0.176 0.000 2.202 49 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 49 F C 2.416 178.213 175.800 -0.005 0.000 1.082 49 F CA 1.708 59.666 58.000 -0.070 0.000 1.313 49 F CB -0.206 38.756 39.000 -0.062 0.000 1.024 49 F HN 0.143 nan 8.300 nan 0.000 0.495 50 E N 0.514 120.663 120.200 -0.086 0.000 2.110 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 50 E C 2.427 178.936 176.600 -0.152 0.000 0.988 50 E CA 1.573 57.892 56.400 -0.134 0.000 0.804 50 E CB -0.470 29.227 29.700 -0.003 0.000 0.745 50 E HN 0.509 nan 8.360 nan 0.000 0.458 51 I N 0.794 121.333 120.570 -0.051 0.000 2.439 51 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 51 I C 2.107 178.242 176.117 0.030 0.000 1.139 51 I CA 0.723 62.026 61.300 0.004 0.000 1.438 51 I CB -0.241 37.878 38.000 0.198 0.000 1.085 51 I HN 0.035 nan 8.210 nan 0.000 0.427 52 E N 1.010 121.244 120.200 0.057 0.000 2.153 52 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 52 E C 2.271 178.855 176.600 -0.028 0.000 0.988 52 E CA 0.819 57.340 56.400 0.202 0.000 0.811 52 E CB -0.045 29.713 29.700 0.097 0.000 0.746 52 E HN 0.450 nan 8.360 nan 0.000 0.466 53 R N 0.634 120.919 120.500 -0.359 0.000 2.096 53 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 53 R C 2.399 178.610 176.300 -0.147 0.000 1.127 53 R CA 1.118 57.021 56.100 -0.328 0.000 0.968 53 R CB -0.040 30.019 30.300 -0.402 0.000 0.861 53 R HN 0.142 nan 8.270 nan 0.000 0.440 54 E N 0.593 120.706 120.200 -0.145 0.000 2.045 54 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 54 E C 1.909 178.417 176.600 -0.154 0.000 0.968 54 E CA 1.043 57.358 56.400 -0.140 0.000 0.813 54 E CB -0.045 29.547 29.700 -0.180 0.000 0.780 54 E HN 0.215 nan 8.360 nan 0.000 0.455 55 A N 0.034 122.729 122.820 -0.208 0.000 1.908 55 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 55 A C 1.860 179.141 177.584 -0.504 0.000 1.181 55 A CA 1.597 53.386 52.037 -0.414 0.000 0.627 55 A CB -0.525 18.123 19.000 -0.587 0.000 0.818 55 A HN 0.282 nan 8.150 nan 0.000 0.445 56 F N -1.235 118.683 119.950 -0.053 0.000 2.484 56 F HA 0.260 4.787 4.527 -0.000 0.000 0.268 56 F C 2.053 177.839 175.800 -0.022 0.000 0.965 56 F CA 0.206 58.194 58.000 -0.021 0.000 1.119 56 F CB -0.635 38.370 39.000 0.008 0.000 1.153 56 F HN -0.035 nan 8.300 nan 0.000 0.689 57 I N 0.801 121.483 120.570 0.186 0.000 2.290 57 I HA -0.351 3.819 4.170 -0.000 0.000 0.253 57 I C 2.385 178.529 176.117 0.045 0.000 1.112 57 I CA 1.858 63.213 61.300 0.091 0.000 1.377 57 I CB -0.831 37.192 38.000 0.039 0.000 1.060 57 I HN 0.305 nan 8.210 nan 0.000 0.428 58 S N -0.056 115.650 115.700 0.009 0.000 2.461 58 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 58 S C 1.739 176.334 174.600 -0.009 0.000 1.005 58 S CA 0.697 58.889 58.200 -0.013 0.000 0.942 58 S CB -0.211 62.963 63.200 -0.044 0.000 0.776 58 S HN 0.279 nan 8.310 nan 0.000 0.514 59 V N 1.783 121.698 119.914 0.002 0.000 2.521 59 V HA 0.080 4.200 4.120 -0.000 0.000 0.239 59 V C 2.536 178.646 176.094 0.027 0.000 1.053 59 V CA 1.409 63.710 62.300 0.001 0.000 1.073 59 V CB -0.424 31.389 31.823 -0.016 0.000 0.746 59 V HN 0.676 nan 8.190 nan 0.000 0.476 60 S N -0.343 115.395 115.700 0.064 0.000 2.511 60 S HA 0.363 4.833 4.470 -0.000 0.000 0.214 60 S C 1.646 176.287 174.600 0.068 0.000 0.997 60 S CA 0.602 58.845 58.200 0.072 0.000 0.908 60 S CB 0.907 64.178 63.200 0.119 0.000 0.803 60 S HN 1.046 nan 8.310 nan 0.000 0.504 61 G N 1.597 110.438 108.800 0.070 0.000 2.162 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 61 G C -0.116 174.831 174.900 0.080 0.000 0.976 61 G CA 0.140 45.277 45.100 0.062 0.000 0.655 61 G HN 0.496 nan 8.290 nan 0.000 0.533 62 N N -0.721 118.043 118.700 0.107 0.000 2.405 62 N HA 0.745 5.485 4.740 -0.000 0.000 0.285 62 N C -0.302 175.282 175.510 0.125 0.000 1.262 62 N CA 0.416 53.531 53.050 0.109 0.000 0.773 62 N CB 2.526 41.082 38.487 0.115 0.000 1.490 62 N HN 0.866 nan 8.380 nan 0.000 0.486 63 C N -0.966 118.364 119.300 0.050 0.000 3.086 63 C HA 0.539 4.999 4.460 -0.000 0.000 0.311 63 C C -1.688 173.162 174.990 -0.233 0.000 1.260 63 C CA -1.344 57.603 59.018 -0.117 0.000 1.426 63 C CB 1.244 28.976 27.740 -0.013 0.000 1.826 63 C HN 0.535 nan 8.230 nan 0.000 0.474 64 P HA 0.004 nan 4.420 nan 0.000 0.214 64 P C -0.264 176.957 177.300 -0.132 0.000 1.163 64 P CA 1.350 64.246 63.100 -0.340 0.000 0.889 64 P CB 0.068 31.478 31.700 -0.483 0.000 0.790 65 L N -1.423 119.746 121.223 -0.091 0.000 2.436 65 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 65 L C -0.198 176.698 176.870 0.045 0.000 0.974 65 L CA -1.250 53.579 54.840 -0.018 0.000 0.826 65 L CB 1.978 44.038 42.059 0.001 0.000 1.291 65 L HN -0.110 nan 8.230 nan 0.000 0.406 66 N N 1.677 120.368 118.700 -0.015 0.000 2.463 66 N HA 0.285 5.025 4.740 -0.000 0.000 0.270 66 N C 0.756 176.140 175.510 -0.211 0.000 1.205 66 N CA -0.777 52.215 53.050 -0.096 0.000 0.974 66 N CB 0.971 39.359 38.487 -0.165 0.000 1.197 66 N HN 0.607 nan 8.380 nan 0.000 0.504 67 L N -0.154 120.771 121.223 -0.498 0.000 2.034 67 L HA -0.319 4.021 4.340 -0.000 0.000 0.217 67 L C 1.047 177.793 176.870 -0.207 0.000 1.077 67 L CA 2.146 56.779 54.840 -0.344 0.000 0.769 67 L CB -0.618 41.167 42.059 -0.457 0.000 0.890 67 L HN 0.624 nan 8.230 nan 0.000 0.435 68 D N -0.458 119.813 120.400 -0.215 0.000 2.092 68 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 68 D C 2.104 178.310 176.300 -0.156 0.000 0.994 68 D CA 1.814 55.716 54.000 -0.163 0.000 0.828 68 D CB -0.296 40.405 40.800 -0.165 0.000 0.963 68 D HN 0.540 nan 8.370 nan 0.000 0.450 69 E N 0.246 120.337 120.200 -0.182 0.000 2.110 69 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 69 E C 2.287 178.760 176.600 -0.211 0.000 0.988 69 E CA 0.641 56.901 56.400 -0.233 0.000 0.804 69 E CB 0.047 29.627 29.700 -0.201 0.000 0.745 69 E HN 0.115 nan 8.360 nan 0.000 0.458 70 V N 1.390 121.234 119.914 -0.116 0.000 2.307 70 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 70 V C 2.295 178.358 176.094 -0.051 0.000 1.045 70 V CA 1.817 64.081 62.300 -0.059 0.000 1.024 70 V CB -0.531 31.253 31.823 -0.065 0.000 0.651 70 V HN 0.235 nan 8.190 nan 0.000 0.449 71 Q N -0.958 118.803 119.800 -0.065 0.000 2.124 71 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 71 Q C 2.281 178.260 176.000 -0.034 0.000 0.977 71 Q CA 1.852 57.628 55.803 -0.044 0.000 0.850 71 Q CB -0.353 28.357 28.738 -0.048 0.000 0.901 71 Q HN 0.774 nan 8.270 nan 0.000 0.429 72 H N -0.248 118.714 119.070 -0.180 0.000 2.267 72 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 72 H C 1.684 176.926 175.328 -0.143 0.000 1.080 72 H CA 1.688 57.602 56.048 -0.224 0.000 1.278 72 H CB -0.028 29.491 29.762 -0.406 0.000 1.365 72 H HN 0.206 nan 8.280 nan 0.000 0.489 73 F N 1.011 120.790 119.950 -0.285 0.000 2.216 73 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 73 F C 2.765 178.425 175.800 -0.234 0.000 1.085 73 F CA 0.676 58.469 58.000 -0.346 0.000 1.326 73 F CB -0.631 38.204 39.000 -0.276 0.000 1.027 73 F HN 0.157 nan 8.300 nan 0.000 0.497 74 L N -1.151 120.089 121.223 0.029 0.000 2.291 74 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 74 L C 2.036 178.900 176.870 -0.010 0.000 1.120 74 L CA 1.209 56.058 54.840 0.017 0.000 0.799 74 L CB -0.854 41.218 42.059 0.020 0.000 0.925 74 L HN 0.127 nan 8.230 nan 0.000 0.446 75 T N -0.530 113.997 114.554 -0.044 0.000 2.939 75 T HA -0.027 4.323 4.350 -0.000 0.000 0.254 75 T C 1.903 176.572 174.700 -0.052 0.000 1.041 75 T CA 0.459 62.538 62.100 -0.035 0.000 1.142 75 T CB 0.086 68.939 68.868 -0.024 0.000 0.874 75 T HN 0.144 nan 8.240 nan 0.000 0.452 76 L N 1.240 122.388 121.223 -0.126 0.000 2.023 76 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 76 L C 0.697 177.494 176.870 -0.121 0.000 1.073 76 L CA 1.085 55.854 54.840 -0.120 0.000 0.745 76 L CB 0.085 41.995 42.059 -0.248 0.000 0.900 76 L HN 0.463 nan 8.230 nan 0.000 0.435 77 C N -3.205 115.990 119.300 -0.175 0.000 3.517 77 C HA 0.387 4.847 4.460 -0.000 0.000 0.202 77 C C -1.055 173.893 174.990 -0.069 0.000 1.370 77 C CA -1.540 57.360 59.018 -0.196 0.000 1.308 77 C CB -0.320 27.093 27.740 -0.546 0.000 1.840 77 C HN 0.170 nan 8.230 nan 0.000 0.525 78 P HA -0.184 nan 4.420 nan 0.000 0.222 78 P C 1.525 178.890 177.300 0.108 0.000 1.147 78 P CA 1.845 64.977 63.100 0.053 0.000 0.790 78 P CB 0.226 31.956 31.700 0.050 0.000 0.780 79 E N 0.681 120.940 120.200 0.100 0.000 2.409 79 E HA -0.105 4.244 4.350 -0.000 0.000 0.198 79 E C 1.463 178.197 176.600 0.224 0.000 1.024 79 E CA 0.621 57.127 56.400 0.177 0.000 0.861 79 E CB -0.959 28.797 29.700 0.094 0.000 0.788 79 E HN 0.346 nan 8.360 nan 0.000 0.521 80 L N 1.723 123.035 121.223 0.147 0.000 2.741 80 L HA 0.163 4.503 4.340 -0.000 0.000 0.237 80 L C 0.628 177.722 176.870 0.374 0.000 1.178 80 L CA -0.201 54.751 54.840 0.187 0.000 0.973 80 L CB 0.190 42.288 42.059 0.065 0.000 1.255 80 L HN 0.055 nan 8.230 nan 0.000 0.498 81 S N -0.243 115.667 115.700 0.349 0.000 2.599 81 S HA 0.837 5.307 4.470 -0.000 0.000 0.294 81 S C -0.996 173.811 174.600 0.345 0.000 1.094 81 S CA -0.724 57.676 58.200 0.334 0.000 0.931 81 S CB 2.932 66.246 63.200 0.191 0.000 1.093 81 S HN 0.013 nan 8.310 nan 0.000 0.488 82 L N 0.591 122.002 121.223 0.314 0.000 2.592 82 L HA 0.787 5.127 4.340 -0.000 0.000 0.258 82 L C -0.459 176.582 176.870 0.285 0.000 0.926 82 L CA 0.269 55.285 54.840 0.294 0.000 0.885 82 L CB 1.730 44.006 42.059 0.362 0.000 1.380 82 L HN 1.185 nan 8.230 nan 0.000 0.415 83 G N 2.094 111.070 108.800 0.293 0.000 2.571 83 G HA2 0.450 4.410 3.960 -0.000 0.000 0.304 83 G HA3 0.450 4.410 3.960 -0.000 0.000 0.304 83 G C -2.312 172.634 174.900 0.077 0.000 1.314 83 G CA -0.489 44.679 45.100 0.114 0.000 0.975 83 G HN 0.599 nan 8.290 nan 0.000 0.485 84 W N 3.405 124.536 121.300 -0.283 0.000 2.332 84 W HA 0.627 5.287 4.660 -0.000 0.000 0.306 84 W C -1.854 174.367 176.519 -0.497 0.000 1.149 84 W CA -2.052 55.007 57.345 -0.477 0.000 1.271 84 W CB 0.665 29.867 29.460 -0.430 0.000 1.243 84 W HN 0.217 nan 8.180 nan 0.000 0.459 85 F N 5.625 125.570 119.950 -0.009 0.000 2.334 85 F HA 0.222 4.749 4.527 -0.000 0.000 0.367 85 F C 0.321 176.160 175.800 0.066 0.000 1.115 85 F CA -0.735 57.274 58.000 0.015 0.000 1.116 85 F CB 1.060 40.027 39.000 -0.056 0.000 1.230 85 F HN -0.174 nan 8.300 nan 0.000 0.484 86 V N 4.238 124.269 119.914 0.194 0.000 2.356 86 V HA 0.067 4.187 4.120 -0.000 0.000 0.258 86 V C 0.333 176.492 176.094 0.109 0.000 1.065 86 V CA -0.491 61.902 62.300 0.155 0.000 0.935 86 V CB -0.094 31.719 31.823 -0.016 0.000 1.061 86 V HN 0.832 nan 8.190 nan 0.000 0.484 87 E N 4.222 124.487 120.200 0.109 0.000 2.269 87 E HA -0.307 4.043 4.350 -0.000 0.000 0.223 87 E C 1.270 177.912 176.600 0.070 0.000 1.244 87 E CA 0.534 56.978 56.400 0.074 0.000 0.713 87 E CB -1.244 28.496 29.700 0.067 0.000 1.178 87 E HN 1.303 nan 8.360 nan 0.000 0.370 88 G N 0.269 109.129 108.800 0.100 0.000 2.194 88 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.236 88 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.236 88 G C 0.242 175.256 174.900 0.191 0.000 0.987 88 G CA 0.244 45.404 45.100 0.100 0.000 0.635 88 G HN 0.364 nan 8.290 nan 0.000 0.520 89 R N 0.235 120.831 120.500 0.159 0.000 2.346 89 R HA 0.639 4.979 4.340 -0.000 0.000 0.311 89 R C -0.387 175.906 176.300 -0.011 0.000 0.983 89 R CA -0.920 55.228 56.100 0.081 0.000 0.880 89 R CB 0.690 30.986 30.300 -0.007 0.000 1.100 89 R HN 0.217 nan 8.270 nan 0.000 0.453 90 L N 6.671 127.839 121.223 -0.091 0.000 2.315 90 L HA 0.122 4.462 4.340 -0.000 0.000 0.283 90 L C 0.367 177.051 176.870 -0.310 0.000 1.089 90 L CA 0.385 54.969 54.840 -0.427 0.000 0.833 90 L CB 1.520 43.345 42.059 -0.389 0.000 1.170 90 L HN 0.662 nan 8.230 nan 0.000 0.442 91 V N 2.183 121.848 119.914 -0.416 0.000 3.502 91 V HA 0.808 4.928 4.120 -0.000 0.000 0.288 91 V C 0.364 176.305 176.094 -0.256 0.000 1.461 91 V CA 0.443 62.461 62.300 -0.470 0.000 1.029 91 V CB -0.232 30.851 31.823 -1.235 0.000 0.843 91 V HN 0.891 nan 8.190 nan 0.000 0.438 92 A N 1.038 123.755 122.820 -0.172 0.000 2.577 92 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 92 A C -1.169 176.429 177.584 0.024 0.000 1.060 92 A CA -0.396 51.584 52.037 -0.095 0.000 0.697 92 A CB 1.437 20.357 19.000 -0.132 0.000 1.281 92 A HN 1.208 nan 8.150 nan 0.000 0.402 93 F N -0.260 119.666 119.950 -0.040 0.000 2.692 93 F HA 0.934 5.461 4.527 -0.000 0.000 0.320 93 F C -1.201 174.583 175.800 -0.028 0.000 1.123 93 F CA -1.492 56.493 58.000 -0.025 0.000 0.961 93 F CB 1.400 40.380 39.000 -0.033 0.000 1.383 93 F HN 0.400 nan 8.300 nan 0.000 0.483 94 I N 3.333 124.014 120.570 0.185 0.000 2.571 94 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 94 I C -1.456 174.705 176.117 0.073 0.000 1.134 94 I CA -0.559 60.705 61.300 -0.059 0.000 1.052 94 I CB 1.870 39.575 38.000 -0.490 0.000 1.237 94 I HN 0.436 nan 8.210 nan 0.000 0.435 95 I N 5.038 125.698 120.570 0.149 0.000 2.336 95 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 95 I C 0.639 176.764 176.117 0.014 0.000 0.991 95 I CA -0.055 61.307 61.300 0.104 0.000 1.227 95 I CB 1.119 39.197 38.000 0.130 0.000 1.366 95 I HN 0.641 nan 8.210 nan 0.000 0.466 96 G N 3.845 112.649 108.800 0.006 0.000 2.949 96 G HA2 0.808 4.768 3.960 -0.000 0.000 0.285 96 G HA3 0.808 4.768 3.960 -0.000 0.000 0.285 96 G C -1.091 173.681 174.900 -0.213 0.000 1.395 96 G CA -0.387 44.737 45.100 0.041 0.000 0.901 96 G HN 0.716 nan 8.290 nan 0.000 0.519 97 S N -1.693 113.953 115.700 -0.091 0.000 2.636 97 S HA 0.619 5.089 4.470 -0.000 0.000 0.266 97 S C -1.435 173.299 174.600 0.224 0.000 1.147 97 S CA -0.857 57.282 58.200 -0.101 0.000 0.815 97 S CB 0.848 63.787 63.200 -0.435 0.000 1.119 97 S HN 0.657 nan 8.310 nan 0.000 0.470 98 L N 1.664 123.161 121.223 0.457 0.000 2.325 98 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 98 L C -0.414 176.678 176.870 0.369 0.000 1.054 98 L CA -0.509 54.526 54.840 0.325 0.000 0.804 98 L CB 1.209 43.409 42.059 0.235 0.000 1.200 98 L HN 0.736 nan 8.230 nan 0.000 0.436 99 W N 3.791 125.082 121.300 -0.015 0.000 2.781 99 W HA 0.268 4.928 4.660 -0.000 0.000 0.345 99 W C -0.850 175.568 176.519 -0.167 0.000 1.085 99 W CA -0.727 56.579 57.345 -0.066 0.000 1.198 99 W CB 2.283 31.660 29.460 -0.138 0.000 1.423 99 W HN 0.635 nan 8.180 nan 0.000 0.532 100 D N 1.299 121.175 120.400 -0.874 0.000 2.804 100 D HA 0.217 4.857 4.640 -0.000 0.000 0.308 100 D C -0.626 175.370 176.300 -0.506 0.000 1.371 100 D CA -0.042 53.663 54.000 -0.491 0.000 0.823 100 D CB 0.315 40.948 40.800 -0.277 0.000 1.126 100 D HN 0.363 nan 8.370 nan 0.000 0.467 101 E N -0.395 119.302 120.200 -0.839 0.000 2.429 101 E HA 0.171 4.521 4.350 -0.000 0.000 0.276 101 E C 0.359 176.933 176.600 -0.043 0.000 0.953 101 E CA -0.815 55.365 56.400 -0.367 0.000 0.787 101 E CB 2.259 31.755 29.700 -0.341 0.000 1.307 101 E HN -0.202 nan 8.360 nan 0.000 0.458 102 E N 0.743 120.971 120.200 0.046 0.000 2.051 102 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 102 E C 0.118 176.785 176.600 0.111 0.000 0.991 102 E CA 1.331 57.764 56.400 0.055 0.000 0.799 102 E CB 0.391 30.120 29.700 0.048 0.000 0.748 102 E HN 0.244 nan 8.360 nan 0.000 0.449 103 R N 0.162 120.793 120.500 0.218 0.000 2.643 103 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 103 R C 0.118 176.634 176.300 0.361 0.000 0.995 103 R CA -0.710 55.553 56.100 0.272 0.000 1.032 103 R CB 0.698 31.120 30.300 0.203 0.000 1.126 103 R HN 0.038 nan 8.270 nan 0.000 0.505 104 L N 1.174 122.483 121.223 0.144 0.000 2.395 104 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 104 L C 0.945 177.769 176.870 -0.077 0.000 1.133 104 L CA -0.132 54.602 54.840 -0.177 0.000 0.812 104 L CB 1.259 43.102 42.059 -0.361 0.000 1.125 104 L HN 0.773 nan 8.230 nan 0.000 0.452 105 T N -1.680 112.760 114.554 -0.190 0.000 2.910 105 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 105 T C 0.386 175.020 174.700 -0.109 0.000 1.050 105 T CA -0.714 61.363 62.100 -0.039 0.000 1.011 105 T CB 1.868 70.807 68.868 0.119 0.000 1.195 105 T HN 0.475 nan 8.240 nan 0.000 0.540 106 Q N 0.835 120.623 119.800 -0.021 0.000 2.030 106 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 106 Q C 2.082 178.068 176.000 -0.022 0.000 0.986 106 Q CA 2.756 58.553 55.803 -0.010 0.000 0.843 106 Q CB -0.614 28.138 28.738 0.024 0.000 0.904 106 Q HN 0.941 nan 8.270 nan 0.000 0.420 107 E N -0.514 119.689 120.200 0.004 0.000 2.267 107 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 107 E C 1.512 178.104 176.600 -0.013 0.000 0.998 107 E CA 1.310 57.729 56.400 0.033 0.000 0.830 107 E CB -0.402 29.357 29.700 0.098 0.000 0.751 107 E HN 0.402 nan 8.360 nan 0.000 0.491 108 S N 0.795 116.339 115.700 -0.260 0.000 2.547 108 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 108 S C 1.858 176.452 174.600 -0.010 0.000 0.980 108 S CA 0.378 58.257 58.200 -0.535 0.000 0.941 108 S CB -0.368 61.770 63.200 -1.770 0.000 0.763 108 S HN 0.256 nan 8.310 nan 0.000 0.532 109 L N 0.485 121.760 121.223 0.087 0.000 2.083 109 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 109 L C 2.459 179.563 176.870 0.389 0.000 1.083 109 L CA 1.448 56.446 54.840 0.264 0.000 0.752 109 L CB -0.507 41.630 42.059 0.131 0.000 0.899 109 L HN 0.534 nan 8.230 nan 0.000 0.433 110 A N -1.009 121.968 122.820 0.260 0.000 2.535 110 A HA 0.414 4.734 4.320 -0.000 0.000 0.273 110 A C 0.373 178.162 177.584 0.342 0.000 1.267 110 A CA -0.273 51.877 52.037 0.189 0.000 0.940 110 A CB 0.140 19.140 19.000 -0.001 0.000 1.101 110 A HN 0.188 nan 8.150 nan 0.000 0.521 111 L N 0.086 121.607 121.223 0.495 0.000 2.346 111 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 111 L C -0.490 176.768 176.870 0.646 0.000 1.007 111 L CA -0.992 54.156 54.840 0.513 0.000 0.818 111 L CB 1.873 44.186 42.059 0.425 0.000 1.284 111 L HN 0.447 nan 8.230 nan 0.000 0.424 112 H N 3.221 122.571 119.070 0.467 0.000 2.658 112 H HA 0.448 5.004 4.556 -0.000 0.000 0.337 112 H C -1.214 174.280 175.328 0.276 0.000 1.009 112 H CA -0.784 55.472 56.048 0.347 0.000 1.231 112 H CB 1.041 30.987 29.762 0.306 0.000 1.508 112 H HN 0.285 nan 8.280 nan 0.000 0.517 113 R N 6.340 126.787 120.500 -0.090 0.000 2.247 113 R HA 0.199 4.539 4.340 -0.000 0.000 0.329 113 R C -2.155 173.923 176.300 -0.370 0.000 1.014 113 R CA -2.240 53.759 56.100 -0.168 0.000 0.907 113 R CB 0.766 31.056 30.300 -0.017 0.000 1.146 113 R HN 0.616 nan 8.270 nan 0.000 0.499 114 P HA -0.162 nan 4.420 nan 0.000 0.216 114 P C 0.371 177.620 177.300 -0.086 0.000 1.154 114 P CA 1.501 64.441 63.100 -0.266 0.000 0.865 114 P CB 0.265 31.889 31.700 -0.128 0.000 0.789 115 R N -0.535 119.924 120.500 -0.069 0.000 2.449 115 R HA 0.282 4.622 4.340 -0.000 0.000 0.262 115 R C 1.194 177.492 176.300 -0.002 0.000 1.006 115 R CA -0.208 55.876 56.100 -0.026 0.000 1.104 115 R CB -0.242 30.040 30.300 -0.030 0.000 1.206 115 R HN 0.165 nan 8.270 nan 0.000 0.538 116 G N 0.413 109.209 108.800 -0.006 0.000 2.651 116 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.260 116 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.260 116 G C 0.446 175.394 174.900 0.079 0.000 1.216 116 G CA -0.394 44.721 45.100 0.025 0.000 0.913 116 G HN 0.503 nan 8.290 nan 0.000 0.535 117 H N -2.512 116.531 119.070 -0.044 0.000 3.233 117 H HA 0.304 4.860 4.556 -0.000 0.000 0.263 117 H C -0.176 175.145 175.328 -0.012 0.000 1.168 117 H CA -0.099 55.927 56.048 -0.036 0.000 1.159 117 H CB 0.221 29.944 29.762 -0.065 0.000 1.593 117 H HN 0.200 nan 8.280 nan 0.000 0.580 118 S N 1.056 116.510 115.700 -0.410 0.000 2.532 118 S HA 0.651 5.121 4.470 -0.000 0.000 0.299 118 S C -0.199 174.391 174.600 -0.016 0.000 1.105 118 S CA -0.433 57.637 58.200 -0.216 0.000 1.018 118 S CB 2.078 65.097 63.200 -0.303 0.000 1.021 118 S HN 0.554 nan 8.310 nan 0.000 0.483 119 A N 2.679 125.524 122.820 0.041 0.000 2.376 119 A HA 0.270 4.590 4.320 -0.000 0.000 0.298 119 A C -0.019 177.685 177.584 0.200 0.000 1.271 119 A CA -0.231 51.882 52.037 0.127 0.000 0.926 119 A CB -0.470 18.593 19.000 0.106 0.000 1.141 119 A HN 0.967 nan 8.150 nan 0.000 0.539 120 H N 3.728 122.822 119.070 0.040 0.000 2.846 120 H HA 0.340 4.896 4.556 -0.000 0.000 0.278 120 H C -1.040 174.182 175.328 -0.177 0.000 1.117 120 H CA -0.903 55.074 56.048 -0.118 0.000 1.406 120 H CB 0.310 29.921 29.762 -0.252 0.000 1.445 120 H HN 0.486 nan 8.280 nan 0.000 0.469 121 L N 7.032 128.233 121.223 -0.036 0.000 2.385 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.285 121 L C 1.440 178.088 176.870 -0.371 0.000 1.125 121 L CA 0.036 54.767 54.840 -0.183 0.000 0.890 121 L CB 0.128 42.081 42.059 -0.176 0.000 1.251 121 L HN 0.765 nan 8.230 nan 0.000 0.445 122 H N 2.372 121.179 119.070 -0.438 0.000 2.357 122 H HA 0.206 4.762 4.556 -0.000 0.000 0.301 122 H C 0.568 175.756 175.328 -0.234 0.000 1.082 122 H CA 0.951 56.749 56.048 -0.415 0.000 1.342 122 H CB 0.504 30.062 29.762 -0.340 0.000 1.389 122 H HN 0.621 nan 8.280 nan 0.000 0.511 123 A N 0.707 123.521 122.820 -0.010 0.000 2.547 123 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 123 A C -1.788 175.798 177.584 0.003 0.000 1.056 123 A CA -0.599 51.458 52.037 0.034 0.000 0.688 123 A CB 2.002 21.100 19.000 0.164 0.000 1.282 123 A HN 0.127 nan 8.150 nan 0.000 0.400 124 L N 1.502 122.693 121.223 -0.054 0.000 2.439 124 L HA 0.930 5.270 4.340 -0.000 0.000 0.270 124 L C -0.461 176.212 176.870 -0.327 0.000 0.972 124 L CA 0.083 54.762 54.840 -0.269 0.000 0.836 124 L CB 1.451 43.425 42.059 -0.143 0.000 1.255 124 L HN 1.692 nan 8.230 nan 0.000 0.404 125 A N 4.053 126.404 122.820 -0.782 0.000 2.574 125 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 125 A C -1.828 175.461 177.584 -0.492 0.000 1.062 125 A CA -0.557 51.131 52.037 -0.582 0.000 0.686 125 A CB 1.911 20.669 19.000 -0.404 0.000 1.285 125 A HN 0.560 nan 8.150 nan 0.000 0.403 126 V N 2.678 122.425 119.914 -0.277 0.000 2.555 126 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 126 V C 0.139 176.211 176.094 -0.037 0.000 1.038 126 V CA -0.750 61.461 62.300 -0.150 0.000 0.887 126 V CB 1.658 33.403 31.823 -0.130 0.000 0.991 126 V HN 0.982 nan 8.190 nan 0.000 0.434 127 H N 4.823 123.870 119.070 -0.038 0.000 3.034 127 H HA 0.041 4.597 4.556 -0.000 0.000 0.324 127 H C 1.552 176.931 175.328 0.086 0.000 1.015 127 H CA 0.622 56.713 56.048 0.071 0.000 1.429 127 H CB 0.860 30.729 29.762 0.179 0.000 1.429 127 H HN 0.772 nan 8.280 nan 0.000 0.585 128 R N 2.210 122.700 120.500 -0.016 0.000 2.154 128 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 128 R C 1.396 177.742 176.300 0.077 0.000 1.155 128 R CA 1.928 58.022 56.100 -0.010 0.000 0.979 128 R CB -0.356 29.868 30.300 -0.127 0.000 0.869 128 R HN 0.282 nan 8.270 nan 0.000 0.452 129 S N -0.313 115.553 115.700 0.277 0.000 2.603 129 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 129 S C 0.144 174.371 174.600 -0.623 0.000 0.967 129 S CA 0.328 58.401 58.200 -0.211 0.000 0.920 129 S CB 0.046 63.010 63.200 -0.393 0.000 0.773 129 S HN 0.348 nan 8.310 nan 0.000 0.529 130 F N 0.754 120.679 119.950 -0.042 0.000 2.798 130 F HA 0.350 4.877 4.527 -0.000 0.000 0.328 130 F C 0.889 176.597 175.800 -0.153 0.000 1.098 130 F CA -0.807 57.107 58.000 -0.144 0.000 1.172 130 F CB 0.280 39.142 39.000 -0.230 0.000 1.072 130 F HN -0.157 nan 8.300 nan 0.000 0.555 131 R N 0.862 121.368 120.500 0.010 0.000 2.726 131 R HA 0.139 4.479 4.340 -0.000 0.000 0.272 131 R C 0.431 176.689 176.300 -0.071 0.000 1.097 131 R CA -0.156 55.910 56.100 -0.056 0.000 1.198 131 R CB 0.105 30.351 30.300 -0.090 0.000 1.114 131 R HN 0.083 nan 8.270 nan 0.000 0.550 132 Q N 0.059 119.810 119.800 -0.082 0.000 2.461 132 Q HA -0.246 4.094 4.340 -0.000 0.000 0.273 132 Q C -0.130 175.850 176.000 -0.034 0.000 1.163 132 Q CA 1.298 57.063 55.803 -0.062 0.000 0.929 132 Q CB -1.661 27.036 28.738 -0.069 0.000 1.334 132 Q HN 0.732 nan 8.270 nan 0.000 0.499 133 Q N -1.506 118.276 119.800 -0.029 0.000 2.171 133 Q HA 0.365 4.705 4.340 -0.000 0.000 0.218 133 Q C 1.213 177.226 176.000 0.021 0.000 0.822 133 Q CA 0.334 56.128 55.803 -0.015 0.000 0.987 133 Q CB 1.044 29.757 28.738 -0.042 0.000 1.144 133 Q HN 0.553 nan 8.270 nan 0.000 0.494 134 G N 1.584 110.415 108.800 0.051 0.000 2.179 134 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 134 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 134 G C 0.905 175.905 174.900 0.167 0.000 0.977 134 G CA 0.702 45.886 45.100 0.140 0.000 0.641 134 G HN 0.284 nan 8.290 nan 0.000 0.533 135 K N 0.260 120.660 120.400 -0.000 0.000 2.147 135 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 135 K C 2.737 179.392 176.600 0.092 0.000 1.049 135 K CA 1.217 57.412 56.287 -0.154 0.000 0.936 135 K CB -0.358 31.729 32.500 -0.689 0.000 0.722 135 K HN 0.394 nan 8.250 nan 0.000 0.446 136 G N 0.407 109.257 108.800 0.083 0.000 2.408 136 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 136 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 136 G C 1.465 176.517 174.900 0.253 0.000 1.150 136 G CA 0.651 45.825 45.100 0.124 0.000 0.776 136 G HN 0.170 nan 8.290 nan 0.000 0.542 137 S N 0.082 116.013 115.700 0.384 0.000 2.368 137 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 137 S C 2.479 177.422 174.600 0.573 0.000 1.029 137 S CA 0.998 59.517 58.200 0.531 0.000 0.988 137 S CB -0.189 63.392 63.200 0.634 0.000 0.838 137 S HN 0.169 nan 8.310 nan 0.000 0.462 138 V N 2.213 122.476 119.914 0.581 0.000 2.407 138 V HA -0.118 4.001 4.120 -0.000 0.000 0.248 138 V C 2.164 178.604 176.094 0.577 0.000 1.055 138 V CA 1.308 63.994 62.300 0.644 0.000 1.049 138 V CB -0.599 31.727 31.823 0.839 0.000 0.662 138 V HN 0.426 nan 8.190 nan 0.000 0.455 139 L N -0.714 120.884 121.223 0.625 0.000 2.005 139 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 139 L C 2.445 179.509 176.870 0.322 0.000 1.072 139 L CA 1.806 56.984 54.840 0.564 0.000 0.744 139 L CB -0.273 42.078 42.059 0.486 0.000 0.895 139 L HN 0.348 nan 8.230 nan 0.000 0.433 140 L N -0.558 120.770 121.223 0.174 0.000 2.012 140 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 140 L C 2.125 179.098 176.870 0.171 0.000 1.073 140 L CA 2.027 56.861 54.840 -0.010 0.000 0.748 140 L CB -0.895 40.838 42.059 -0.543 0.000 0.891 140 L HN 0.263 nan 8.230 nan 0.000 0.431 141 W N -0.282 121.185 121.300 0.279 0.000 2.335 141 W HA -0.273 4.387 4.660 -0.000 0.000 0.311 141 W C 2.923 179.627 176.519 0.309 0.000 1.213 141 W CA 1.174 58.728 57.345 0.350 0.000 1.274 141 W CB -0.150 29.524 29.460 0.358 0.000 1.148 141 W HN 0.063 nan 8.180 nan 0.000 0.498 142 R N -0.379 120.374 120.500 0.422 0.000 2.096 142 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 142 R C 2.132 178.580 176.300 0.247 0.000 1.139 142 R CA 2.161 58.336 56.100 0.126 0.000 0.952 142 R CB -1.376 28.694 30.300 -0.383 0.000 0.854 142 R HN 0.342 nan 8.270 nan 0.000 0.436 143 Y N 0.246 120.646 120.300 0.166 0.000 2.224 143 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 143 Y C 1.636 177.659 175.900 0.205 0.000 1.146 143 Y CA 1.616 59.832 58.100 0.194 0.000 1.182 143 Y CB -0.043 38.510 38.460 0.154 0.000 0.983 143 Y HN 0.048 nan 8.280 nan 0.000 0.524 144 L N -1.040 120.346 121.223 0.272 0.000 2.141 144 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 144 L C 2.372 179.236 176.870 -0.009 0.000 1.094 144 L CA 1.122 56.023 54.840 0.102 0.000 0.763 144 L CB -0.637 41.502 42.059 0.133 0.000 0.908 144 L HN 0.359 nan 8.230 nan 0.000 0.437 145 H N -1.889 117.258 119.070 0.127 0.000 2.372 145 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 145 H C 2.178 177.520 175.328 0.024 0.000 1.065 145 H CA 1.586 57.676 56.048 0.071 0.000 1.364 145 H CB 0.004 29.808 29.762 0.069 0.000 1.406 145 H HN 0.388 nan 8.280 nan 0.000 0.521 146 H N 1.455 120.548 119.070 0.039 0.000 2.267 146 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 146 H C 2.273 177.528 175.328 -0.121 0.000 1.080 146 H CA 2.706 58.726 56.048 -0.048 0.000 1.278 146 H CB -0.319 29.402 29.762 -0.067 0.000 1.365 146 H HN 0.154 nan 8.280 nan 0.000 0.489 147 V N -1.667 118.033 119.914 -0.357 0.000 2.719 147 V HA 0.119 4.239 4.120 -0.000 0.000 0.252 147 V C 2.486 178.448 176.094 -0.221 0.000 1.065 147 V CA 1.474 63.536 62.300 -0.397 0.000 1.086 147 V CB -1.143 30.399 31.823 -0.467 0.000 0.700 147 V HN 0.509 nan 8.190 nan 0.000 0.467 148 G N 0.221 108.930 108.800 -0.152 0.000 2.448 148 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 148 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 148 G C 1.630 176.486 174.900 -0.073 0.000 1.127 148 G CA 0.998 46.040 45.100 -0.098 0.000 0.766 148 G HN 0.860 nan 8.290 nan 0.000 0.552 149 A N -0.117 122.657 122.820 -0.077 0.000 2.066 149 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 149 A C 1.469 179.008 177.584 -0.075 0.000 1.157 149 A CA 0.340 52.344 52.037 -0.056 0.000 0.670 149 A CB -0.094 18.881 19.000 -0.042 0.000 0.804 149 A HN 0.470 nan 8.150 nan 0.000 0.453 150 Q N 0.092 119.823 119.800 -0.114 0.000 2.281 150 Q HA 0.168 4.508 4.340 -0.000 0.000 0.267 150 Q C -1.833 174.134 176.000 -0.055 0.000 1.053 150 Q CA -1.749 53.998 55.803 -0.094 0.000 0.905 150 Q CB 0.462 29.124 28.738 -0.126 0.000 1.195 150 Q HN 0.187 nan 8.270 nan 0.000 0.398 151 P HA -0.252 nan 4.420 nan 0.000 0.228 151 P C 0.143 177.436 177.300 -0.012 0.000 1.143 151 P CA 1.320 64.407 63.100 -0.021 0.000 0.771 151 P CB 0.300 31.990 31.700 -0.017 0.000 0.764 152 A N -2.403 120.412 122.820 -0.008 0.000 2.242 152 A HA 0.153 4.473 4.320 -0.000 0.000 0.205 152 A C 0.604 178.204 177.584 0.026 0.000 1.353 152 A CA 0.030 52.073 52.037 0.011 0.000 1.005 152 A CB 0.236 19.246 19.000 0.017 0.000 1.127 152 A HN -0.036 nan 8.150 nan 0.000 0.498 153 V N 2.200 122.113 119.914 -0.001 0.000 2.364 153 V HA 0.132 4.252 4.120 -0.000 0.000 0.252 153 V C 1.091 177.179 176.094 -0.010 0.000 1.075 153 V CA 0.175 62.469 62.300 -0.009 0.000 1.033 153 V CB -0.294 31.502 31.823 -0.044 0.000 1.116 153 V HN 0.493 nan 8.190 nan 0.000 0.488 154 R N 2.810 123.321 120.500 0.019 0.000 2.254 154 R HA 0.285 4.625 4.340 -0.000 0.000 0.195 154 R C 1.015 177.311 176.300 -0.006 0.000 0.957 154 R CA 0.179 56.286 56.100 0.012 0.000 1.024 154 R CB 0.564 30.886 30.300 0.037 0.000 0.952 154 R HN 0.582 nan 8.270 nan 0.000 0.484 155 R N -0.230 120.260 120.500 -0.016 0.000 2.817 155 R HA 0.641 4.981 4.340 -0.000 0.000 0.268 155 R C -1.970 174.304 176.300 -0.044 0.000 1.027 155 R CA -0.661 55.413 56.100 -0.044 0.000 0.928 155 R CB 1.989 32.265 30.300 -0.041 0.000 1.228 155 R HN 0.059 nan 8.270 nan 0.000 0.469 156 A N 1.356 124.147 122.820 -0.047 0.000 2.393 156 A HA 0.653 4.973 4.320 -0.000 0.000 0.306 156 A C -1.183 176.509 177.584 0.180 0.000 1.050 156 A CA -0.587 51.484 52.037 0.056 0.000 0.724 156 A CB 1.611 20.624 19.000 0.021 0.000 1.248 156 A HN 0.550 nan 8.150 nan 0.000 0.424 157 V N 0.228 120.289 119.914 0.245 0.000 2.841 157 V HA 0.943 5.062 4.120 -0.000 0.000 0.310 157 V C -0.869 175.327 176.094 0.170 0.000 1.090 157 V CA -0.827 61.633 62.300 0.265 0.000 0.930 157 V CB 0.956 32.859 31.823 0.134 0.000 1.014 157 V HN 1.824 nan 8.190 nan 0.000 0.425 158 L N 1.513 122.762 121.223 0.043 0.000 2.775 158 L HA 0.885 5.225 4.340 -0.000 0.000 0.263 158 L C -0.770 175.972 176.870 -0.213 0.000 1.017 158 L CA -0.973 53.769 54.840 -0.162 0.000 0.891 158 L CB 2.168 43.956 42.059 -0.452 0.000 1.482 158 L HN 1.117 nan 8.230 nan 0.000 0.410 159 M N 1.264 120.715 119.600 -0.248 0.000 2.535 159 M HA 0.947 5.427 4.480 -0.000 0.000 0.314 159 M C -0.796 175.364 176.300 -0.234 0.000 1.153 159 M CA -0.354 54.827 55.300 -0.198 0.000 0.924 159 M CB 2.091 34.579 32.600 -0.186 0.000 1.710 159 M HN 1.115 nan 8.290 nan 0.000 0.451 160 C N -0.086 119.197 119.300 -0.029 0.000 3.318 160 C HA 0.730 5.190 4.460 -0.000 0.000 0.322 160 C C -0.627 174.563 174.990 0.334 0.000 1.398 160 C CA -0.819 58.273 59.018 0.123 0.000 1.339 160 C CB 1.893 29.752 27.740 0.198 0.000 1.668 160 C HN 1.042 nan 8.230 nan 0.000 0.462 161 E N 0.925 121.347 120.200 0.371 0.000 2.349 161 E HA 0.164 4.514 4.350 -0.000 0.000 0.262 161 E C -0.108 176.588 176.600 0.161 0.000 1.088 161 E CA -0.356 56.204 56.400 0.267 0.000 0.899 161 E CB 0.804 30.627 29.700 0.205 0.000 1.044 161 E HN 0.626 nan 8.360 nan 0.000 0.420 162 D N 1.328 121.788 120.400 0.100 0.000 2.170 162 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 162 D C 1.765 178.110 176.300 0.075 0.000 1.004 162 D CA 2.143 56.190 54.000 0.078 0.000 0.860 162 D CB -0.176 40.651 40.800 0.045 0.000 0.931 162 D HN 0.628 nan 8.370 nan 0.000 0.448 163 A N 0.658 123.512 122.820 0.056 0.000 1.948 163 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 163 A C 2.338 179.946 177.584 0.039 0.000 1.177 163 A CA 1.031 53.087 52.037 0.031 0.000 0.636 163 A CB -0.682 18.319 19.000 0.001 0.000 0.815 163 A HN 0.258 nan 8.150 nan 0.000 0.449 164 L N -0.488 120.779 121.223 0.074 0.000 2.554 164 L HA -0.022 4.318 4.340 -0.000 0.000 0.226 164 L C 2.118 179.105 176.870 0.196 0.000 1.137 164 L CA -0.124 54.769 54.840 0.088 0.000 0.863 164 L CB -0.124 42.007 42.059 0.120 0.000 0.985 164 L HN 0.198 nan 8.230 nan 0.000 0.451 165 V N 0.937 120.966 119.914 0.191 0.000 2.255 165 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 165 V C -0.131 176.066 176.094 0.171 0.000 1.051 165 V CA 2.126 64.546 62.300 0.199 0.000 1.018 165 V CB -1.344 30.561 31.823 0.136 0.000 0.641 165 V HN 0.370 nan 8.190 nan 0.000 0.445 166 P HA -0.158 nan 4.420 nan 0.000 0.218 166 P C 1.633 179.009 177.300 0.127 0.000 1.149 166 P CA 1.259 64.424 63.100 0.108 0.000 0.817 166 P CB -0.096 31.655 31.700 0.085 0.000 0.785 167 F N -0.597 119.324 119.950 -0.049 0.000 2.084 167 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 167 F C 1.909 177.722 175.800 0.023 0.000 1.111 167 F CA 1.522 59.464 58.000 -0.097 0.000 1.224 167 F CB -1.090 37.732 39.000 -0.297 0.000 0.991 167 F HN -0.146 nan 8.300 nan 0.000 0.471 168 Y N 0.963 121.268 120.300 0.008 0.000 2.333 168 Y HA -0.173 4.376 4.550 -0.000 0.000 0.290 168 Y C 2.490 178.462 175.900 0.120 0.000 1.144 168 Y CA 1.472 59.522 58.100 -0.084 0.000 1.228 168 Y CB -1.147 37.143 38.460 -0.283 0.000 0.985 168 Y HN 0.277 nan 8.280 nan 0.000 0.542 169 Q N -0.180 119.721 119.800 0.167 0.000 2.364 169 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 169 Q C 1.816 177.794 176.000 -0.035 0.000 0.970 169 Q CA 0.768 56.610 55.803 0.064 0.000 0.888 169 Q CB -0.127 28.638 28.738 0.045 0.000 0.951 169 Q HN 0.506 nan 8.270 nan 0.000 0.469 170 R N -0.484 119.926 120.500 -0.150 0.000 2.316 170 R HA -0.036 4.304 4.340 -0.000 0.000 0.202 170 R C 0.621 176.519 176.300 -0.671 0.000 1.029 170 R CA 0.692 56.548 56.100 -0.407 0.000 1.018 170 R CB 0.152 30.087 30.300 -0.608 0.000 0.888 170 R HN 0.257 nan 8.270 nan 0.000 0.471 171 F N -1.139 118.657 119.950 -0.258 0.000 2.682 171 F HA 0.333 4.859 4.527 -0.000 0.000 0.308 171 F C 1.501 177.120 175.800 -0.302 0.000 1.093 171 F CA 0.269 57.939 58.000 -0.549 0.000 1.244 171 F CB 1.156 39.804 39.000 -0.585 0.000 1.052 171 F HN 0.126 nan 8.300 nan 0.000 0.573 172 G N -0.158 108.612 108.800 -0.049 0.000 2.201 172 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.212 172 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.212 172 G C 0.200 174.882 174.900 -0.362 0.000 0.994 172 G CA -0.739 44.256 45.100 -0.176 0.000 0.644 172 G HN 0.109 nan 8.290 nan 0.000 0.508 173 F N 2.387 122.222 119.950 -0.191 0.000 2.506 173 F HA 0.557 5.084 4.527 -0.000 0.000 0.351 173 F C 1.218 176.824 175.800 -0.322 0.000 1.136 173 F CA 0.236 58.143 58.000 -0.154 0.000 1.298 173 F CB 0.561 39.532 39.000 -0.048 0.000 1.145 173 F HN 0.061 nan 8.300 nan 0.000 0.593 174 H N 1.286 120.492 119.070 0.227 0.000 2.637 174 H HA 0.292 4.848 4.556 -0.000 0.000 0.363 174 H C -2.462 172.912 175.328 0.077 0.000 1.131 174 H CA -2.180 53.947 56.048 0.131 0.000 1.183 174 H CB 1.867 31.686 29.762 0.094 0.000 1.637 174 H HN 0.187 nan 8.280 nan 0.000 0.531 175 P HA 0.076 nan 4.420 nan 0.000 0.267 175 P C -0.276 177.030 177.300 0.010 0.000 1.205 175 P CA 0.092 63.236 63.100 0.074 0.000 0.765 175 P CB 0.665 32.415 31.700 0.083 0.000 0.828 176 A N 3.495 126.258 122.820 -0.095 0.000 2.637 176 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 176 A C 0.899 178.442 177.584 -0.069 0.000 1.216 176 A CA 0.246 52.189 52.037 -0.157 0.000 0.956 176 A CB -0.846 17.820 19.000 -0.557 0.000 1.174 176 A HN 0.728 nan 8.150 nan 0.000 0.525 177 G N 0.261 109.048 108.800 -0.021 0.000 2.698 177 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.233 177 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.233 177 G C -2.944 171.962 174.900 0.010 0.000 1.352 177 G CA -0.497 44.606 45.100 0.004 0.000 0.879 177 G HN 0.300 nan 8.290 nan 0.000 0.567 178 P HA 0.370 nan 4.420 nan 0.000 0.266 178 P C 0.242 177.568 177.300 0.043 0.000 1.195 178 P CA -0.129 62.991 63.100 0.033 0.000 0.768 178 P CB 0.898 32.614 31.700 0.027 0.000 0.838 179 C N 3.387 122.728 119.300 0.068 0.000 2.388 179 C HA 0.512 4.972 4.460 -0.000 0.000 0.362 179 C C 1.784 176.818 174.990 0.073 0.000 1.266 179 C CA -0.003 59.057 59.018 0.071 0.000 2.028 179 C CB -0.550 27.252 27.740 0.104 0.000 2.440 179 C HN 0.738 nan 8.230 nan 0.000 0.547 180 A N 5.324 128.177 122.820 0.054 0.000 2.248 180 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 180 A C 0.705 178.320 177.584 0.052 0.000 1.174 180 A CA 0.642 52.709 52.037 0.051 0.000 0.750 180 A CB -0.422 18.608 19.000 0.051 0.000 0.780 180 A HN 0.834 nan 8.150 nan 0.000 0.478 181 I N 1.393 122.003 120.570 0.066 0.000 2.331 181 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 181 I C -0.416 175.797 176.117 0.161 0.000 0.998 181 I CA -0.792 60.556 61.300 0.080 0.000 1.267 181 I CB 1.725 39.749 38.000 0.039 0.000 1.386 181 I HN 0.051 nan 8.210 nan 0.000 0.476 182 V N 4.872 124.861 119.914 0.125 0.000 2.417 182 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 182 V C -0.346 175.838 176.094 0.150 0.000 1.024 182 V CA -0.638 61.740 62.300 0.131 0.000 0.861 182 V CB 1.537 33.395 31.823 0.058 0.000 0.985 182 V HN 0.407 nan 8.190 nan 0.000 0.436 183 V N 5.813 125.865 119.914 0.229 0.000 2.378 183 V HA 0.808 4.928 4.120 -0.000 0.000 0.288 183 V C 1.255 177.425 176.094 0.126 0.000 1.016 183 V CA 0.775 63.192 62.300 0.196 0.000 0.840 183 V CB 0.244 32.241 31.823 0.291 0.000 0.994 183 V HN 1.628 nan 8.190 nan 0.000 0.431 184 G N 5.706 114.552 108.800 0.077 0.000 2.620 184 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.315 184 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.315 184 G C 0.588 175.503 174.900 0.026 0.000 1.179 184 G CA 0.530 45.660 45.100 0.049 0.000 0.971 184 G HN 0.933 nan 8.290 nan 0.000 0.544 185 S N 0.556 116.261 115.700 0.008 0.000 2.592 185 S HA 0.618 5.088 4.470 -0.000 0.000 0.243 185 S C -0.067 174.491 174.600 -0.070 0.000 1.160 185 S CA -0.226 57.961 58.200 -0.022 0.000 1.145 185 S CB 0.209 63.400 63.200 -0.016 0.000 0.909 185 S HN 0.526 nan 8.310 nan 0.000 0.487 186 L N 2.046 123.208 121.223 -0.102 0.000 2.362 186 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 186 L C 0.028 176.595 176.870 -0.505 0.000 1.002 186 L CA -0.424 54.230 54.840 -0.310 0.000 0.818 186 L CB 2.232 44.112 42.059 -0.298 0.000 1.298 186 L HN 0.207 nan 8.230 nan 0.000 0.420 187 T N -1.187 112.962 114.554 -0.675 0.000 2.863 187 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 187 T C -0.681 173.556 174.700 -0.772 0.000 1.009 187 T CA -0.609 61.175 62.100 -0.528 0.000 0.989 187 T CB 1.520 70.259 68.868 -0.216 0.000 1.004 187 T HN 0.174 nan 8.240 nan 0.000 0.455 188 F N -0.423 119.532 119.950 0.008 0.000 2.640 188 F HA 0.654 5.181 4.527 -0.000 0.000 0.324 188 F C 0.458 176.257 175.800 -0.002 0.000 1.077 188 F CA -1.173 56.831 58.000 0.007 0.000 0.965 188 F CB 1.858 40.861 39.000 0.004 0.000 1.351 188 F HN 0.497 nan 8.300 nan 0.000 0.487 189 T N 0.206 114.884 114.554 0.207 0.000 2.837 189 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 189 T C -0.608 174.125 174.700 0.054 0.000 0.984 189 T CA -0.624 61.535 62.100 0.099 0.000 1.049 189 T CB 1.278 70.194 68.868 0.080 0.000 0.947 189 T HN 0.521 nan 8.240 nan 0.000 0.472 190 E N 2.821 123.019 120.200 -0.003 0.000 2.331 190 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 190 E C -0.637 175.879 176.600 -0.141 0.000 1.036 190 E CA -0.573 55.782 56.400 -0.076 0.000 0.864 190 E CB 0.460 30.103 29.700 -0.095 0.000 1.035 190 E HN 0.348 nan 8.360 nan 0.000 0.408 191 M N 3.314 122.847 119.600 -0.111 0.000 2.395 191 M HA 0.325 4.805 4.480 -0.000 0.000 0.307 191 M C -1.172 175.281 176.300 0.254 0.000 1.091 191 M CA -0.434 54.871 55.300 0.009 0.000 0.919 191 M CB 1.682 34.258 32.600 -0.040 0.000 1.662 191 M HN 0.627 nan 8.290 nan 0.000 0.440 192 H N 0.186 119.424 119.070 0.279 0.000 2.538 192 H HA 0.561 5.117 4.556 -0.000 0.000 0.353 192 H C -1.018 174.340 175.328 0.049 0.000 1.109 192 H CA -0.761 55.398 56.048 0.186 0.000 1.192 192 H CB 2.732 32.572 29.762 0.130 0.000 1.555 192 H HN 0.758 nan 8.280 nan 0.000 0.518 193 C N 3.384 122.626 119.300 -0.097 0.000 2.383 193 C HA 0.372 4.832 4.460 -0.000 0.000 0.330 193 C C 0.233 175.094 174.990 -0.214 0.000 1.168 193 C CA -0.393 58.363 59.018 -0.437 0.000 1.374 193 C CB 0.096 26.975 27.740 -1.436 0.000 2.014 193 C HN 0.842 nan 8.230 nan 0.000 0.439 194 S N 4.455 120.108 115.700 -0.079 0.000 2.549 194 S HA 0.590 5.060 4.470 -0.000 0.000 0.279 194 S C 0.222 174.781 174.600 -0.068 0.000 1.321 194 S CA -0.030 58.145 58.200 -0.041 0.000 1.054 194 S CB 0.300 63.507 63.200 0.012 0.000 0.899 194 S HN 0.738 nan 8.310 nan 0.000 0.497 195 L N 3.501 124.690 121.223 -0.056 0.000 2.756 195 L HA 0.537 4.877 4.340 -0.000 0.000 0.220 195 L C 0.797 177.647 176.870 -0.033 0.000 1.797 195 L CA -1.205 53.601 54.840 -0.057 0.000 2.814 195 L CB -0.132 41.885 42.059 -0.070 0.000 2.634 195 L HN 0.601 nan 8.230 nan 0.000 0.723 196 R N 0.000 120.482 120.500 -0.030 0.000 2.786 196 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 196 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 196 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535