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_G 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 0.000 174.575 174.600 -0.041 0.000 1.055 18 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 18 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 19 G N 3.653 112.436 108.800 -0.028 0.000 2.255 19 G HA2 0.335 4.296 3.960 0.000 0.000 0.267 19 G HA3 0.335 4.296 3.960 0.000 0.000 0.267 19 G C 0.005 174.889 174.900 -0.027 0.000 1.177 19 G CA 0.115 45.200 45.100 -0.024 0.000 1.027 19 G HN 0.636 nan 8.290 nan 0.000 0.437 20 I N 5.124 125.678 120.570 -0.026 0.000 2.412 20 I HA 0.184 4.354 4.170 0.000 0.000 0.279 20 I C -2.130 173.976 176.117 -0.018 0.000 1.063 20 I CA -1.966 59.319 61.300 -0.025 0.000 1.193 20 I CB 1.426 39.409 38.000 -0.028 0.000 1.370 20 I HN 0.242 nan 8.210 nan 0.000 0.479 21 P HA 0.104 nan 4.420 nan 0.000 0.262 21 P C 1.031 178.325 177.300 -0.010 0.000 1.182 21 P CA 0.875 63.968 63.100 -0.011 0.000 0.761 21 P CB 0.629 32.324 31.700 -0.009 0.000 0.795 22 G N 2.113 110.908 108.800 -0.009 0.000 2.241 22 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 22 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 22 G C 0.369 175.263 174.900 -0.009 0.000 0.998 22 G CA 0.057 45.153 45.100 -0.008 0.000 0.621 22 G HN 0.568 nan 8.290 nan 0.000 0.519 23 S N 1.774 117.468 115.700 -0.011 0.000 2.399 23 S HA 0.534 5.004 4.470 0.000 0.000 0.215 23 S C -0.999 173.594 174.600 -0.013 0.000 1.456 23 S CA -0.440 57.753 58.200 -0.012 0.000 1.199 23 S CB 2.036 65.228 63.200 -0.014 0.000 1.063 23 S HN 0.149 nan 8.310 nan 0.000 0.476 24 P HA -0.123 nan 4.420 nan 0.000 0.215 24 P C 1.439 178.733 177.300 -0.010 0.000 1.163 24 P CA 1.161 64.255 63.100 -0.009 0.000 0.894 24 P CB 0.160 31.856 31.700 -0.007 0.000 0.791 25 G N -2.224 106.570 108.800 -0.010 0.000 3.088 25 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 25 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 25 G C 0.327 175.219 174.900 -0.013 0.000 1.159 25 G CA -0.124 44.971 45.100 -0.010 0.000 0.760 25 G HN 0.165 nan 8.290 nan 0.000 0.550 26 R N 1.152 121.642 120.500 -0.017 0.000 2.357 26 R HA 0.371 4.711 4.340 0.000 0.000 0.296 26 R C 0.380 176.660 176.300 -0.034 0.000 1.052 26 R CA -0.343 55.743 56.100 -0.023 0.000 0.988 26 R CB 0.653 30.939 30.300 -0.023 0.000 1.025 26 R HN 0.409 nan 8.270 nan 0.000 0.469 27 Q N 2.370 122.143 119.800 -0.044 0.000 2.241 27 Q HA 0.352 4.692 4.340 0.000 0.000 0.254 27 Q C -0.489 175.449 176.000 -0.102 0.000 0.917 27 Q CA -0.814 54.947 55.803 -0.070 0.000 0.919 27 Q CB 1.900 30.595 28.738 -0.070 0.000 1.237 27 Q HN 0.422 nan 8.270 nan 0.000 0.434 28 R N 1.607 122.031 120.500 -0.126 0.000 2.594 28 R HA 0.125 4.465 4.340 0.000 0.000 0.272 28 R C -0.364 175.793 176.300 -0.238 0.000 1.074 28 R CA -0.412 55.605 56.100 -0.138 0.000 1.105 28 R CB 0.649 30.885 30.300 -0.107 0.000 1.008 28 R HN 0.734 nan 8.270 nan 0.000 0.472 29 R N 2.047 122.444 120.500 -0.170 0.000 2.784 29 R HA 0.103 4.443 4.340 0.000 0.000 0.266 29 R C -0.038 176.136 176.300 -0.209 0.000 1.044 29 R CA 0.173 56.168 56.100 -0.175 0.000 1.151 29 R CB 0.120 30.383 30.300 -0.062 0.000 1.037 29 R HN 0.527 nan 8.270 nan 0.000 0.478 33 P HA 0.643 nan 4.420 nan 0.000 0.297 33 P C -1.068 176.241 177.300 0.014 0.000 1.303 33 P CA -0.583 62.519 63.100 0.004 0.000 0.753 33 P CB 1.316 33.000 31.700 -0.026 0.000 1.281 34 A N 0.387 123.213 122.820 0.010 0.000 2.876 34 A HA 0.485 4.805 4.320 0.000 0.000 0.309 34 A C -0.891 176.699 177.584 0.011 0.000 1.168 34 A CA -0.576 51.476 52.037 0.024 0.000 0.762 34 A CB -0.792 18.225 19.000 0.028 0.000 1.262 34 A HN 0.616 nan 8.150 nan 0.000 0.435 35 N N 1.243 119.954 118.700 0.018 0.000 3.107 35 N HA -0.133 4.607 4.740 0.000 0.000 0.284 35 N C -0.463 174.926 175.510 -0.203 0.000 1.807 35 N CA 1.954 54.972 53.050 -0.054 0.000 1.776 35 N CB -0.239 38.247 38.487 -0.001 0.000 0.810 35 N HN 0.988 nan 8.380 nan 0.000 0.519 36 E N 0.578 120.584 120.200 -0.323 0.000 2.437 36 E HA 0.633 4.983 4.350 0.000 0.000 0.280 36 E C -1.450 174.897 176.600 -0.423 0.000 1.044 36 E CA -0.851 55.382 56.400 -0.279 0.000 0.826 36 E CB 1.110 30.746 29.700 -0.106 0.000 1.358 36 E HN 0.162 nan 8.360 nan 0.000 0.459 37 F N 0.480 120.371 119.950 -0.098 0.000 2.467 37 F HA 0.561 5.088 4.527 0.000 0.000 0.336 37 F C 0.196 176.021 175.800 0.042 0.000 1.123 37 F CA -0.480 57.517 58.000 -0.005 0.000 0.964 37 F CB 1.915 40.868 39.000 -0.077 0.000 1.136 37 F HN 0.271 nan 8.300 nan 0.000 0.447 38 R N 1.493 122.184 120.500 0.318 0.000 2.799 38 R HA 0.609 4.949 4.340 0.000 0.000 0.270 38 R C -1.624 174.805 176.300 0.215 0.000 1.010 38 R CA -0.938 55.261 56.100 0.164 0.000 0.916 38 R CB 1.553 31.814 30.300 -0.066 0.000 1.228 38 R HN 0.524 nan 8.270 nan 0.000 0.469 39 C N 2.040 121.406 119.300 0.110 0.000 2.601 39 C HA 0.316 4.777 4.460 0.000 0.000 0.409 39 C C 0.694 175.790 174.990 0.177 0.000 1.293 39 C CA -0.431 58.666 59.018 0.132 0.000 2.101 39 C CB -0.429 27.375 27.740 0.108 0.000 2.639 39 C HN 0.491 nan 8.230 nan 0.000 0.592 40 L N 3.127 124.472 121.223 0.202 0.000 2.439 40 L HA 0.451 4.791 4.340 0.000 0.000 0.261 40 L C 0.906 177.848 176.870 0.120 0.000 1.153 40 L CA 0.113 55.077 54.840 0.207 0.000 0.808 40 L CB 0.636 42.799 42.059 0.174 0.000 1.126 40 L HN 0.801 nan 8.230 nan 0.000 0.460 41 T N -2.351 112.264 114.554 0.101 0.000 2.950 41 T HA 0.382 4.732 4.350 0.000 0.000 0.288 41 T C -2.167 172.558 174.700 0.041 0.000 1.035 41 T CA -2.052 60.081 62.100 0.054 0.000 1.028 41 T CB 1.894 70.782 68.868 0.034 0.000 1.109 41 T HN 0.262 nan 8.240 nan 0.000 0.514 42 P HA -0.060 nan 4.420 nan 0.000 0.218 42 P C 0.939 178.244 177.300 0.007 0.000 1.146 42 P CA 0.947 64.051 63.100 0.008 0.000 0.813 42 P CB 0.032 31.733 31.700 0.002 0.000 0.778 43 E N -0.863 119.347 120.200 0.016 0.000 2.274 43 E HA -0.115 4.235 4.350 0.000 0.000 0.194 43 E C 1.314 177.933 176.600 0.031 0.000 0.996 43 E CA 0.813 57.224 56.400 0.018 0.000 0.840 43 E CB -0.832 28.878 29.700 0.018 0.000 0.772 43 E HN 0.322 nan 8.360 nan 0.000 0.491 44 D N -0.047 120.381 120.400 0.046 0.000 2.349 44 D HA 0.047 4.687 4.640 0.000 0.000 0.224 44 D C 1.513 177.813 176.300 0.001 0.000 1.029 44 D CA 0.567 54.602 54.000 0.058 0.000 0.879 44 D CB 0.248 41.119 40.800 0.118 0.000 0.906 44 D HN 0.175 nan 8.370 nan 0.000 0.528 45 A N 1.350 124.163 122.820 -0.013 0.000 1.902 45 A HA -0.105 4.215 4.320 0.000 0.000 0.217 45 A C 2.372 179.948 177.584 -0.013 0.000 1.181 45 A CA 1.809 53.822 52.037 -0.040 0.000 0.623 45 A CB -0.450 18.526 19.000 -0.041 0.000 0.818 45 A HN 0.244 nan 8.150 nan 0.000 0.443 46 A N -0.518 122.309 122.820 0.013 0.000 1.902 46 A HA 0.097 4.417 4.320 0.000 0.000 0.217 46 A C 2.390 180.018 177.584 0.073 0.000 1.181 46 A CA 1.948 54.017 52.037 0.054 0.000 0.623 46 A CB -1.335 17.691 19.000 0.043 0.000 0.818 46 A HN 0.751 nan 8.150 nan 0.000 0.443 47 G N -0.864 107.957 108.800 0.035 0.000 2.422 47 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 47 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 47 G C 1.457 176.349 174.900 -0.012 0.000 1.140 47 G CA 1.114 46.233 45.100 0.031 0.000 0.775 47 G HN 0.312 nan 8.290 nan 0.000 0.545 48 V N 0.098 119.941 119.914 -0.119 0.000 2.358 48 V HA -0.066 4.054 4.120 0.000 0.000 0.246 48 V C 2.277 178.274 176.094 -0.162 0.000 1.047 48 V CA 1.518 63.585 62.300 -0.388 0.000 1.035 48 V CB -0.522 30.902 31.823 -0.665 0.000 0.658 48 V HN 0.365 nan 8.190 nan 0.000 0.452 49 F N 1.102 120.965 119.950 -0.146 0.000 2.186 49 F HA -0.095 4.432 4.527 0.000 0.000 0.299 49 F C 2.415 178.223 175.800 0.013 0.000 1.090 49 F CA 1.439 59.407 58.000 -0.053 0.000 1.307 49 F CB -0.137 38.833 39.000 -0.050 0.000 1.019 49 F HN 0.124 nan 8.300 nan 0.000 0.489 50 E N 0.597 120.793 120.200 -0.007 0.000 2.085 50 E HA -0.217 4.133 4.350 0.000 0.000 0.194 50 E C 2.520 179.060 176.600 -0.100 0.000 0.994 50 E CA 1.552 57.914 56.400 -0.063 0.000 0.801 50 E CB -0.635 29.083 29.700 0.029 0.000 0.743 50 E HN 0.480 nan 8.360 nan 0.000 0.453 51 I N 0.971 121.537 120.570 -0.007 0.000 2.202 51 I HA -0.247 3.923 4.170 0.000 0.000 0.242 51 I C 2.293 178.427 176.117 0.029 0.000 1.091 51 I CA 1.079 62.399 61.300 0.033 0.000 1.368 51 I CB -0.220 37.934 38.000 0.256 0.000 1.058 51 I HN 0.102 nan 8.210 nan 0.000 0.410 52 E N 0.478 120.736 120.200 0.098 0.000 2.160 52 E HA -0.249 4.101 4.350 0.000 0.000 0.195 52 E C 2.318 178.883 176.600 -0.058 0.000 0.991 52 E CA 1.076 57.593 56.400 0.194 0.000 0.810 52 E CB -0.013 29.724 29.700 0.061 0.000 0.742 52 E HN 0.434 nan 8.360 nan 0.000 0.466 53 R N 0.528 120.816 120.500 -0.354 0.000 2.073 53 R HA -0.129 4.211 4.340 0.000 0.000 0.234 53 R C 2.485 178.695 176.300 -0.149 0.000 1.134 53 R CA 1.213 57.126 56.100 -0.313 0.000 0.952 53 R CB -0.206 29.883 30.300 -0.351 0.000 0.850 53 R HN 0.122 nan 8.270 nan 0.000 0.433 54 E N 1.041 121.150 120.200 -0.152 0.000 2.047 54 E HA -0.137 4.213 4.350 0.000 0.000 0.191 54 E C 1.848 178.350 176.600 -0.162 0.000 0.987 54 E CA 1.448 57.760 56.400 -0.146 0.000 0.799 54 E CB 0.012 29.602 29.700 -0.182 0.000 0.752 54 E HN 0.286 nan 8.360 nan 0.000 0.449 55 A N -0.113 122.587 122.820 -0.200 0.000 1.855 55 A HA -0.090 4.230 4.320 0.000 0.000 0.215 55 A C 1.966 179.299 177.584 -0.419 0.000 1.191 55 A CA 1.502 53.312 52.037 -0.378 0.000 0.613 55 A CB -0.658 18.004 19.000 -0.563 0.000 0.829 55 A HN 0.282 nan 8.150 nan 0.000 0.442 56 F N -0.854 119.056 119.950 -0.066 0.000 2.390 56 F HA 0.243 4.770 4.527 0.000 0.000 0.281 56 F C 2.074 177.855 175.800 -0.032 0.000 1.016 56 F CA 0.291 58.271 58.000 -0.032 0.000 1.286 56 F CB -0.464 38.533 39.000 -0.005 0.000 1.134 56 F HN -0.004 nan 8.300 nan 0.000 0.597 57 I N 0.590 121.256 120.570 0.161 0.000 2.315 57 I HA -0.313 3.857 4.170 0.000 0.000 0.251 57 I C 2.407 178.544 176.117 0.034 0.000 1.125 57 I CA 1.739 63.082 61.300 0.072 0.000 1.392 57 I CB -0.710 37.298 38.000 0.012 0.000 1.065 57 I HN 0.259 nan 8.210 nan 0.000 0.424 58 S N -0.115 115.585 115.700 0.000 0.000 2.489 58 S HA -0.002 4.468 4.470 0.000 0.000 0.228 58 S C 1.711 176.304 174.600 -0.012 0.000 0.995 58 S CA 0.606 58.795 58.200 -0.018 0.000 0.934 58 S CB -0.162 63.008 63.200 -0.049 0.000 0.771 58 S HN 0.264 nan 8.310 nan 0.000 0.522 59 V N 1.672 121.586 119.914 -0.000 0.000 2.521 59 V HA 0.100 4.220 4.120 0.000 0.000 0.239 59 V C 2.454 178.563 176.094 0.026 0.000 1.053 59 V CA 1.335 63.636 62.300 0.000 0.000 1.073 59 V CB -0.338 31.477 31.823 -0.014 0.000 0.746 59 V HN 0.664 nan 8.190 nan 0.000 0.476 60 S N -0.269 115.468 115.700 0.061 0.000 2.524 60 S HA 0.364 4.834 4.470 0.000 0.000 0.215 60 S C 1.636 176.275 174.600 0.064 0.000 0.986 60 S CA 0.578 58.819 58.200 0.068 0.000 0.911 60 S CB 0.892 64.159 63.200 0.112 0.000 0.805 60 S HN 1.037 nan 8.310 nan 0.000 0.501 61 G N 1.633 110.471 108.800 0.064 0.000 2.162 61 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 61 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 61 G C -0.103 174.841 174.900 0.074 0.000 0.976 61 G CA 0.192 45.326 45.100 0.057 0.000 0.655 61 G HN 0.500 nan 8.290 nan 0.000 0.533 62 N N -0.828 117.931 118.700 0.098 0.000 2.455 62 N HA 0.752 5.492 4.740 0.000 0.000 0.278 62 N C -0.309 175.268 175.510 0.112 0.000 1.291 62 N CA 0.417 53.528 53.050 0.101 0.000 0.780 62 N CB 2.498 41.050 38.487 0.109 0.000 1.520 62 N HN 0.871 nan 8.380 nan 0.000 0.486 63 C N -1.115 118.214 119.300 0.049 0.000 3.170 63 C HA 0.528 4.988 4.460 0.000 0.000 0.319 63 C C -1.696 173.185 174.990 -0.182 0.000 1.260 63 C CA -1.293 57.668 59.018 -0.095 0.000 1.374 63 C CB 1.158 28.889 27.740 -0.014 0.000 1.739 63 C HN 0.536 nan 8.230 nan 0.000 0.479 64 P HA -0.003 nan 4.420 nan 0.000 0.214 64 P C -0.252 176.985 177.300 -0.106 0.000 1.163 64 P CA 1.368 64.295 63.100 -0.289 0.000 0.889 64 P CB 0.064 31.510 31.700 -0.423 0.000 0.790 65 L N -1.571 119.615 121.223 -0.063 0.000 2.431 65 L HA 0.336 4.676 4.340 0.000 0.000 0.266 65 L C -0.228 176.685 176.870 0.071 0.000 0.978 65 L CA -1.251 53.588 54.840 -0.002 0.000 0.822 65 L CB 2.003 44.065 42.059 0.005 0.000 1.310 65 L HN -0.115 nan 8.230 nan 0.000 0.409 66 N N 1.573 120.273 118.700 0.001 0.000 2.463 66 N HA 0.303 5.043 4.740 0.000 0.000 0.270 66 N C 0.746 176.116 175.510 -0.233 0.000 1.205 66 N CA -0.795 52.197 53.050 -0.096 0.000 0.974 66 N CB 1.017 39.407 38.487 -0.161 0.000 1.197 66 N HN 0.625 nan 8.380 nan 0.000 0.504 67 L N -0.143 120.751 121.223 -0.549 0.000 2.034 67 L HA -0.319 4.021 4.340 0.000 0.000 0.217 67 L C 1.791 178.532 176.870 -0.216 0.000 1.077 67 L CA 2.417 57.038 54.840 -0.365 0.000 0.769 67 L CB -0.726 41.057 42.059 -0.459 0.000 0.890 67 L HN 0.919 nan 8.230 nan 0.000 0.435 68 D N -1.091 119.177 120.400 -0.221 0.000 2.092 68 D HA -0.256 4.384 4.640 0.000 0.000 0.193 68 D C 1.956 178.160 176.300 -0.161 0.000 0.994 68 D CA 1.925 55.824 54.000 -0.167 0.000 0.828 68 D CB -0.106 40.593 40.800 -0.168 0.000 0.963 68 D HN 0.540 nan 8.370 nan 0.000 0.450 69 E N -0.335 119.753 120.200 -0.187 0.000 2.110 69 E HA -0.146 4.204 4.350 0.000 0.000 0.193 69 E C 2.397 178.864 176.600 -0.222 0.000 0.988 69 E CA 0.961 57.216 56.400 -0.241 0.000 0.804 69 E CB 0.049 29.624 29.700 -0.208 0.000 0.745 69 E HN 0.246 nan 8.360 nan 0.000 0.458 70 V N 1.399 121.239 119.914 -0.123 0.000 2.307 70 V HA -0.275 3.845 4.120 0.000 0.000 0.245 70 V C 2.304 178.364 176.094 -0.056 0.000 1.045 70 V CA 1.821 64.082 62.300 -0.064 0.000 1.024 70 V CB -0.523 31.258 31.823 -0.071 0.000 0.651 70 V HN 0.233 nan 8.190 nan 0.000 0.449 71 Q N -0.995 118.763 119.800 -0.070 0.000 2.124 71 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 71 Q C 2.288 178.268 176.000 -0.033 0.000 0.977 71 Q CA 1.848 57.624 55.803 -0.046 0.000 0.850 71 Q CB -0.335 28.372 28.738 -0.051 0.000 0.901 71 Q HN 0.775 nan 8.270 nan 0.000 0.429 72 H N -0.326 118.634 119.070 -0.183 0.000 2.267 72 H HA -0.177 4.379 4.556 0.000 0.000 0.297 72 H C 1.685 176.926 175.328 -0.144 0.000 1.080 72 H CA 1.665 57.579 56.048 -0.223 0.000 1.278 72 H CB -0.021 29.501 29.762 -0.401 0.000 1.365 72 H HN 0.207 nan 8.280 nan 0.000 0.489 73 F N 1.057 120.841 119.950 -0.276 0.000 2.216 73 F HA -0.137 4.390 4.527 0.000 0.000 0.300 73 F C 2.770 178.431 175.800 -0.231 0.000 1.085 73 F CA 0.708 58.504 58.000 -0.340 0.000 1.326 73 F CB -0.662 38.179 39.000 -0.264 0.000 1.027 73 F HN 0.157 nan 8.300 nan 0.000 0.497 74 L N -1.162 120.081 121.223 0.032 0.000 2.291 74 L HA -0.135 4.205 4.340 0.000 0.000 0.214 74 L C 2.021 178.885 176.870 -0.010 0.000 1.120 74 L CA 1.210 56.060 54.840 0.018 0.000 0.799 74 L CB -0.880 41.191 42.059 0.021 0.000 0.925 74 L HN 0.126 nan 8.230 nan 0.000 0.446 75 T N -0.544 113.985 114.554 -0.043 0.000 2.939 75 T HA -0.018 4.332 4.350 0.000 0.000 0.254 75 T C 1.905 176.574 174.700 -0.052 0.000 1.041 75 T CA 0.456 62.536 62.100 -0.034 0.000 1.142 75 T CB 0.115 68.970 68.868 -0.022 0.000 0.874 75 T HN 0.149 nan 8.240 nan 0.000 0.452 76 L N 1.225 122.374 121.223 -0.123 0.000 2.044 76 L HA 0.039 4.379 4.340 0.000 0.000 0.205 76 L C 0.698 177.487 176.870 -0.134 0.000 1.075 76 L CA 1.048 55.814 54.840 -0.123 0.000 0.747 76 L CB 0.116 42.025 42.059 -0.250 0.000 0.903 76 L HN 0.462 nan 8.230 nan 0.000 0.435 77 C N -3.298 115.891 119.300 -0.184 0.000 3.517 77 C HA 0.382 4.842 4.460 0.000 0.000 0.202 77 C C -1.062 173.884 174.990 -0.073 0.000 1.370 77 C CA -1.504 57.390 59.018 -0.206 0.000 1.308 77 C CB -0.354 27.046 27.740 -0.566 0.000 1.840 77 C HN 0.157 nan 8.230 nan 0.000 0.525 78 P HA -0.187 nan 4.420 nan 0.000 0.222 78 P C 1.511 178.873 177.300 0.103 0.000 1.147 78 P CA 1.871 65.001 63.100 0.050 0.000 0.790 78 P CB 0.219 31.948 31.700 0.048 0.000 0.780 79 E N 0.620 120.877 120.200 0.095 0.000 2.418 79 E HA -0.098 4.252 4.350 0.000 0.000 0.197 79 E C 1.390 178.116 176.600 0.211 0.000 1.026 79 E CA 0.561 57.064 56.400 0.171 0.000 0.862 79 E CB -0.925 28.831 29.700 0.093 0.000 0.799 79 E HN 0.347 nan 8.360 nan 0.000 0.518 80 L N 1.749 123.055 121.223 0.138 0.000 2.791 80 L HA 0.174 4.514 4.340 0.000 0.000 0.239 80 L C 0.509 177.591 176.870 0.354 0.000 1.203 80 L CA -0.249 54.695 54.840 0.173 0.000 1.002 80 L CB 0.182 42.279 42.059 0.063 0.000 1.295 80 L HN 0.056 nan 8.230 nan 0.000 0.504 81 S N -0.262 115.645 115.700 0.346 0.000 2.632 81 S HA 0.851 5.321 4.470 0.000 0.000 0.289 81 S C -1.020 173.792 174.600 0.354 0.000 1.115 81 S CA -0.745 57.663 58.200 0.346 0.000 0.889 81 S CB 2.953 66.271 63.200 0.198 0.000 1.116 81 S HN 0.017 nan 8.310 nan 0.000 0.486 82 L N 0.447 121.869 121.223 0.332 0.000 2.592 82 L HA 0.781 5.121 4.340 0.000 0.000 0.258 82 L C -0.505 176.545 176.870 0.300 0.000 0.926 82 L CA 0.300 55.323 54.840 0.305 0.000 0.885 82 L CB 1.693 43.973 42.059 0.369 0.000 1.380 82 L HN 1.209 nan 8.230 nan 0.000 0.415 83 G N 2.128 111.112 108.800 0.307 0.000 2.571 83 G HA2 0.444 4.404 3.960 0.000 0.000 0.304 83 G HA3 0.444 4.404 3.960 0.000 0.000 0.304 83 G C -2.311 172.638 174.900 0.080 0.000 1.314 83 G CA -0.499 44.684 45.100 0.138 0.000 0.975 83 G HN 0.600 nan 8.290 nan 0.000 0.485 84 W N 3.401 124.534 121.300 -0.278 0.000 2.332 84 W HA 0.616 5.277 4.660 0.000 0.000 0.306 84 W C -1.815 174.397 176.519 -0.511 0.000 1.149 84 W CA -1.960 55.097 57.345 -0.479 0.000 1.271 84 W CB 0.610 29.815 29.460 -0.425 0.000 1.243 84 W HN 0.214 nan 8.180 nan 0.000 0.459 85 F N 5.553 125.496 119.950 -0.013 0.000 2.361 85 F HA 0.217 4.744 4.527 0.000 0.000 0.364 85 F C 0.316 176.153 175.800 0.062 0.000 1.117 85 F CA -0.740 57.267 58.000 0.012 0.000 1.071 85 F CB 1.063 40.029 39.000 -0.056 0.000 1.188 85 F HN -0.179 nan 8.300 nan 0.000 0.464 86 V N 4.254 124.281 119.914 0.188 0.000 2.356 86 V HA 0.069 4.189 4.120 0.000 0.000 0.258 86 V C 0.304 176.464 176.094 0.110 0.000 1.065 86 V CA -0.477 61.915 62.300 0.153 0.000 0.935 86 V CB -0.179 31.635 31.823 -0.016 0.000 1.061 86 V HN 0.834 nan 8.190 nan 0.000 0.484 87 E N 4.198 124.464 120.200 0.110 0.000 2.269 87 E HA -0.307 4.044 4.350 0.000 0.000 0.223 87 E C 1.278 177.922 176.600 0.073 0.000 1.244 87 E CA 0.521 56.967 56.400 0.076 0.000 0.713 87 E CB -1.261 28.480 29.700 0.068 0.000 1.178 87 E HN 1.293 nan 8.360 nan 0.000 0.370 88 G N 0.306 109.170 108.800 0.105 0.000 2.213 88 G HA2 -0.371 3.589 3.960 0.000 0.000 0.236 88 G HA3 -0.371 3.589 3.960 0.000 0.000 0.236 88 G C 0.277 175.297 174.900 0.200 0.000 0.991 88 G CA 0.249 45.414 45.100 0.108 0.000 0.629 88 G HN 0.369 nan 8.290 nan 0.000 0.517 89 R N 0.326 120.921 120.500 0.158 0.000 2.265 89 R HA 0.626 4.966 4.340 0.000 0.000 0.319 89 R C -0.275 176.016 176.300 -0.015 0.000 1.006 89 R CA -0.885 55.262 56.100 0.079 0.000 0.880 89 R CB 0.601 30.897 30.300 -0.008 0.000 1.077 89 R HN 0.226 nan 8.270 nan 0.000 0.454 90 L N 6.775 127.942 121.223 -0.092 0.000 2.315 90 L HA 0.112 4.452 4.340 0.000 0.000 0.283 90 L C 0.375 177.060 176.870 -0.307 0.000 1.089 90 L CA 0.385 54.968 54.840 -0.429 0.000 0.833 90 L CB 1.496 43.327 42.059 -0.380 0.000 1.170 90 L HN 0.669 nan 8.230 nan 0.000 0.442 91 V N 2.219 121.885 119.914 -0.413 0.000 3.556 91 V HA 0.805 4.925 4.120 0.000 0.000 0.287 91 V C 0.381 176.321 176.094 -0.257 0.000 1.422 91 V CA 0.447 62.468 62.300 -0.465 0.000 1.038 91 V CB -0.238 30.851 31.823 -1.224 0.000 0.850 91 V HN 0.895 nan 8.190 nan 0.000 0.437 92 A N 1.029 123.746 122.820 -0.171 0.000 2.555 92 A HA 0.834 5.154 4.320 0.000 0.000 0.297 92 A C -1.154 176.440 177.584 0.017 0.000 1.060 92 A CA -0.392 51.584 52.037 -0.101 0.000 0.710 92 A CB 1.387 20.306 19.000 -0.136 0.000 1.282 92 A HN 1.189 nan 8.150 nan 0.000 0.399 93 F N -0.228 119.704 119.950 -0.030 0.000 2.692 93 F HA 0.938 5.465 4.527 0.000 0.000 0.320 93 F C -1.164 174.625 175.800 -0.018 0.000 1.123 93 F CA -1.544 56.447 58.000 -0.015 0.000 0.961 93 F CB 1.372 40.358 39.000 -0.023 0.000 1.383 93 F HN 0.402 nan 8.300 nan 0.000 0.483 94 I N 3.156 123.858 120.570 0.218 0.000 2.611 94 I HA 0.293 4.463 4.170 0.000 0.000 0.287 94 I C -1.502 174.674 176.117 0.097 0.000 1.184 94 I CA -0.540 60.744 61.300 -0.027 0.000 1.054 94 I CB 1.905 39.622 38.000 -0.471 0.000 1.257 94 I HN 0.433 nan 8.210 nan 0.000 0.435 95 I N 4.997 125.663 120.570 0.160 0.000 2.354 95 I HA 0.643 4.813 4.170 0.000 0.000 0.292 95 I C 0.621 176.757 176.117 0.030 0.000 0.989 95 I CA -0.054 61.315 61.300 0.115 0.000 1.188 95 I CB 1.170 39.249 38.000 0.131 0.000 1.342 95 I HN 0.650 nan 8.210 nan 0.000 0.457 96 G N 3.845 112.661 108.800 0.027 0.000 2.949 96 G HA2 0.809 4.769 3.960 0.000 0.000 0.285 96 G HA3 0.809 4.769 3.960 0.000 0.000 0.285 96 G C -1.075 173.699 174.900 -0.211 0.000 1.395 96 G CA -0.388 44.741 45.100 0.049 0.000 0.901 96 G HN 0.707 nan 8.290 nan 0.000 0.519 97 S N -1.725 113.918 115.700 -0.095 0.000 2.636 97 S HA 0.617 5.088 4.470 0.000 0.000 0.266 97 S C -1.464 173.273 174.600 0.229 0.000 1.147 97 S CA -0.847 57.297 58.200 -0.094 0.000 0.815 97 S CB 0.841 63.763 63.200 -0.463 0.000 1.119 97 S HN 0.654 nan 8.310 nan 0.000 0.470 98 L N 1.660 123.154 121.223 0.452 0.000 2.325 98 L HA 0.570 4.910 4.340 0.000 0.000 0.279 98 L C -0.433 176.652 176.870 0.358 0.000 1.054 98 L CA -0.521 54.505 54.840 0.310 0.000 0.804 98 L CB 1.250 43.436 42.059 0.212 0.000 1.200 98 L HN 0.736 nan 8.230 nan 0.000 0.436 99 W N 3.709 124.998 121.300 -0.018 0.000 2.781 99 W HA 0.262 4.922 4.660 0.000 0.000 0.345 99 W C -0.816 175.601 176.519 -0.169 0.000 1.085 99 W CA -0.720 56.585 57.345 -0.066 0.000 1.198 99 W CB 2.269 31.650 29.460 -0.131 0.000 1.423 99 W HN 0.638 nan 8.180 nan 0.000 0.532 100 D N 1.343 121.207 120.400 -0.892 0.000 2.696 100 D HA 0.209 4.849 4.640 0.000 0.000 0.269 100 D C -0.580 175.416 176.300 -0.506 0.000 1.319 100 D CA -0.029 53.673 54.000 -0.496 0.000 0.826 100 D CB 0.318 40.944 40.800 -0.289 0.000 1.086 100 D HN 0.362 nan 8.370 nan 0.000 0.481 101 E N -0.391 119.296 120.200 -0.856 0.000 2.416 101 E HA 0.176 4.526 4.350 0.000 0.000 0.273 101 E C 0.387 176.965 176.600 -0.037 0.000 0.935 101 E CA -0.825 55.359 56.400 -0.360 0.000 0.784 101 E CB 2.266 31.779 29.700 -0.311 0.000 1.301 101 E HN -0.210 nan 8.360 nan 0.000 0.454 102 E N 0.754 120.985 120.200 0.052 0.000 2.031 102 E HA -0.087 4.263 4.350 0.000 0.000 0.193 102 E C 0.118 176.785 176.600 0.111 0.000 0.994 102 E CA 1.338 57.772 56.400 0.057 0.000 0.800 102 E CB 0.379 30.110 29.700 0.052 0.000 0.752 102 E HN 0.248 nan 8.360 nan 0.000 0.447 103 R N 0.262 120.892 120.500 0.217 0.000 2.598 103 R HA 0.398 4.738 4.340 0.000 0.000 0.279 103 R C 0.166 176.678 176.300 0.354 0.000 0.984 103 R CA -0.672 55.589 56.100 0.270 0.000 0.999 103 R CB 0.670 31.090 30.300 0.201 0.000 1.114 103 R HN 0.056 nan 8.270 nan 0.000 0.493 104 L N 1.246 122.548 121.223 0.133 0.000 2.395 104 L HA 0.284 4.624 4.340 0.000 0.000 0.269 104 L C 0.998 177.818 176.870 -0.083 0.000 1.133 104 L CA -0.038 54.684 54.840 -0.195 0.000 0.812 104 L CB 1.112 42.948 42.059 -0.372 0.000 1.125 104 L HN 0.778 nan 8.230 nan 0.000 0.452 105 T N -1.671 112.763 114.554 -0.200 0.000 2.910 105 T HA 0.238 4.588 4.350 0.000 0.000 0.287 105 T C 0.373 175.009 174.700 -0.107 0.000 1.050 105 T CA -0.714 61.360 62.100 -0.042 0.000 1.011 105 T CB 1.824 70.761 68.868 0.116 0.000 1.195 105 T HN 0.471 nan 8.240 nan 0.000 0.540 106 Q N 0.767 120.556 119.800 -0.020 0.000 2.030 106 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 106 Q C 2.080 178.069 176.000 -0.019 0.000 0.986 106 Q CA 2.683 58.481 55.803 -0.008 0.000 0.843 106 Q CB -0.595 28.157 28.738 0.024 0.000 0.904 106 Q HN 0.933 nan 8.270 nan 0.000 0.420 107 E N -0.505 119.698 120.200 0.005 0.000 2.267 107 E HA -0.171 4.179 4.350 0.000 0.000 0.197 107 E C 1.513 178.107 176.600 -0.010 0.000 0.998 107 E CA 1.292 57.712 56.400 0.033 0.000 0.830 107 E CB -0.381 29.379 29.700 0.099 0.000 0.751 107 E HN 0.397 nan 8.360 nan 0.000 0.491 108 S N 0.810 116.360 115.700 -0.250 0.000 2.547 108 S HA -0.010 4.460 4.470 0.000 0.000 0.235 108 S C 1.864 176.474 174.600 0.016 0.000 0.980 108 S CA 0.358 58.257 58.200 -0.501 0.000 0.941 108 S CB -0.368 61.812 63.200 -1.700 0.000 0.763 108 S HN 0.254 nan 8.310 nan 0.000 0.532 109 L N 0.488 121.768 121.223 0.095 0.000 2.083 109 L HA -0.003 4.338 4.340 0.000 0.000 0.209 109 L C 2.462 179.547 176.870 0.357 0.000 1.083 109 L CA 1.437 56.433 54.840 0.260 0.000 0.752 109 L CB -0.494 41.642 42.059 0.130 0.000 0.899 109 L HN 0.535 nan 8.230 nan 0.000 0.433 110 A N -1.049 121.915 122.820 0.240 0.000 2.535 110 A HA 0.405 4.725 4.320 0.000 0.000 0.273 110 A C 0.387 178.167 177.584 0.328 0.000 1.267 110 A CA -0.279 51.857 52.037 0.165 0.000 0.940 110 A CB 0.156 19.149 19.000 -0.011 0.000 1.101 110 A HN 0.185 nan 8.150 nan 0.000 0.521 111 L N 0.189 121.699 121.223 0.478 0.000 2.334 111 L HA 0.490 4.830 4.340 0.000 0.000 0.276 111 L C -0.465 176.786 176.870 0.636 0.000 1.014 111 L CA -0.977 54.166 54.840 0.505 0.000 0.815 111 L CB 1.820 44.135 42.059 0.426 0.000 1.268 111 L HN 0.457 nan 8.230 nan 0.000 0.428 112 H N 3.339 122.687 119.070 0.463 0.000 2.658 112 H HA 0.448 5.004 4.556 0.000 0.000 0.337 112 H C -1.192 174.300 175.328 0.274 0.000 1.009 112 H CA -0.777 55.477 56.048 0.343 0.000 1.231 112 H CB 1.028 30.969 29.762 0.298 0.000 1.508 112 H HN 0.287 nan 8.280 nan 0.000 0.517 113 R N 6.300 126.732 120.500 -0.113 0.000 2.247 113 R HA 0.198 4.538 4.340 0.000 0.000 0.329 113 R C -2.162 173.913 176.300 -0.376 0.000 1.014 113 R CA -2.252 53.741 56.100 -0.178 0.000 0.907 113 R CB 0.789 31.073 30.300 -0.027 0.000 1.146 113 R HN 0.621 nan 8.270 nan 0.000 0.499 114 P HA -0.156 nan 4.420 nan 0.000 0.216 114 P C 0.382 177.633 177.300 -0.082 0.000 1.154 114 P CA 1.470 64.420 63.100 -0.250 0.000 0.865 114 P CB 0.272 31.906 31.700 -0.111 0.000 0.789 115 R N -0.596 119.863 120.500 -0.068 0.000 2.449 115 R HA 0.283 4.623 4.340 0.000 0.000 0.262 115 R C 1.208 177.506 176.300 -0.004 0.000 1.006 115 R CA -0.196 55.887 56.100 -0.028 0.000 1.104 115 R CB -0.187 30.094 30.300 -0.031 0.000 1.206 115 R HN 0.160 nan 8.270 nan 0.000 0.538 116 G N 0.476 109.270 108.800 -0.010 0.000 2.684 116 G HA2 -0.041 3.920 3.960 0.000 0.000 0.255 116 G HA3 -0.041 3.920 3.960 0.000 0.000 0.255 116 G C 0.456 175.407 174.900 0.085 0.000 1.219 116 G CA -0.369 44.746 45.100 0.025 0.000 0.901 116 G HN 0.499 nan 8.290 nan 0.000 0.548 117 H N -2.551 116.490 119.070 -0.048 0.000 3.233 117 H HA 0.299 4.855 4.556 0.000 0.000 0.263 117 H C -0.160 175.161 175.328 -0.013 0.000 1.168 117 H CA -0.072 55.953 56.048 -0.038 0.000 1.159 117 H CB 0.206 29.928 29.762 -0.066 0.000 1.593 117 H HN 0.204 nan 8.280 nan 0.000 0.580 118 S N 1.062 116.521 115.700 -0.400 0.000 2.532 118 S HA 0.654 5.125 4.470 0.000 0.000 0.299 118 S C -0.192 174.400 174.600 -0.014 0.000 1.105 118 S CA -0.432 57.640 58.200 -0.213 0.000 1.018 118 S CB 2.094 65.109 63.200 -0.307 0.000 1.021 118 S HN 0.554 nan 8.310 nan 0.000 0.483 119 A N 2.656 125.503 122.820 0.045 0.000 2.376 119 A HA 0.271 4.591 4.320 0.000 0.000 0.298 119 A C -0.021 177.683 177.584 0.199 0.000 1.271 119 A CA -0.237 51.878 52.037 0.131 0.000 0.926 119 A CB -0.481 18.591 19.000 0.121 0.000 1.141 119 A HN 0.967 nan 8.150 nan 0.000 0.539 120 H N 3.661 122.749 119.070 0.031 0.000 2.846 120 H HA 0.340 4.896 4.556 0.000 0.000 0.278 120 H C -1.030 174.173 175.328 -0.208 0.000 1.117 120 H CA -0.898 55.068 56.048 -0.137 0.000 1.406 120 H CB 0.322 29.925 29.762 -0.264 0.000 1.445 120 H HN 0.487 nan 8.280 nan 0.000 0.469 121 L N 7.039 128.230 121.223 -0.053 0.000 2.385 121 L HA 0.008 4.348 4.340 0.000 0.000 0.285 121 L C 1.424 178.067 176.870 -0.378 0.000 1.125 121 L CA 0.031 54.750 54.840 -0.201 0.000 0.890 121 L CB 0.157 42.093 42.059 -0.204 0.000 1.251 121 L HN 0.767 nan 8.230 nan 0.000 0.445 122 H N 2.354 121.175 119.070 -0.416 0.000 2.389 122 H HA 0.229 4.785 4.556 0.000 0.000 0.299 122 H C 0.568 175.755 175.328 -0.235 0.000 1.081 122 H CA 0.926 56.735 56.048 -0.399 0.000 1.345 122 H CB 0.522 30.088 29.762 -0.327 0.000 1.393 122 H HN 0.622 nan 8.280 nan 0.000 0.520 123 A N 0.649 123.458 122.820 -0.018 0.000 2.574 123 A HA 0.493 4.814 4.320 0.000 0.000 0.297 123 A C -1.823 175.765 177.584 0.007 0.000 1.062 123 A CA -0.605 51.440 52.037 0.014 0.000 0.686 123 A CB 1.978 21.068 19.000 0.150 0.000 1.285 123 A HN 0.124 nan 8.150 nan 0.000 0.403 124 L N 1.302 122.490 121.223 -0.059 0.000 2.476 124 L HA 0.931 5.271 4.340 0.000 0.000 0.269 124 L C -0.509 176.186 176.870 -0.291 0.000 0.965 124 L CA 0.175 54.861 54.840 -0.256 0.000 0.845 124 L CB 1.511 43.485 42.059 -0.143 0.000 1.259 124 L HN 1.785 nan 8.230 nan 0.000 0.403 125 A N 3.969 126.337 122.820 -0.754 0.000 2.594 125 A HA 0.860 5.180 4.320 0.000 0.000 0.295 125 A C -1.847 175.435 177.584 -0.504 0.000 1.071 125 A CA -0.553 51.146 52.037 -0.564 0.000 0.685 125 A CB 1.912 20.672 19.000 -0.400 0.000 1.285 125 A HN 0.590 nan 8.150 nan 0.000 0.405 126 V N 2.655 122.396 119.914 -0.287 0.000 2.604 126 V HA 0.360 4.480 4.120 0.000 0.000 0.305 126 V C 0.146 176.210 176.094 -0.050 0.000 1.043 126 V CA -0.746 61.458 62.300 -0.160 0.000 0.888 126 V CB 1.669 33.411 31.823 -0.135 0.000 0.995 126 V HN 0.984 nan 8.190 nan 0.000 0.429 127 H N 4.749 123.791 119.070 -0.048 0.000 3.001 127 H HA 0.044 4.600 4.556 0.000 0.000 0.334 127 H C 1.530 176.904 175.328 0.076 0.000 1.034 127 H CA 0.630 56.715 56.048 0.062 0.000 1.420 127 H CB 0.881 30.750 29.762 0.179 0.000 1.405 127 H HN 0.770 nan 8.280 nan 0.000 0.593 128 R N 2.161 122.639 120.500 -0.037 0.000 2.154 128 R HA -0.122 4.218 4.340 0.000 0.000 0.248 128 R C 1.408 177.749 176.300 0.068 0.000 1.155 128 R CA 1.886 57.970 56.100 -0.026 0.000 0.979 128 R CB -0.334 29.881 30.300 -0.142 0.000 0.869 128 R HN 0.276 nan 8.270 nan 0.000 0.452 129 S N -0.294 115.569 115.700 0.272 0.000 2.603 129 S HA 0.136 4.606 4.470 0.000 0.000 0.220 129 S C 0.094 174.332 174.600 -0.603 0.000 0.967 129 S CA 0.314 58.391 58.200 -0.204 0.000 0.920 129 S CB 0.038 63.010 63.200 -0.380 0.000 0.773 129 S HN 0.346 nan 8.310 nan 0.000 0.529 130 F N 0.730 120.657 119.950 -0.039 0.000 2.838 130 F HA 0.344 4.871 4.527 0.000 0.000 0.329 130 F C 0.866 176.573 175.800 -0.154 0.000 1.116 130 F CA -0.803 57.111 58.000 -0.143 0.000 1.155 130 F CB 0.314 39.176 39.000 -0.229 0.000 1.106 130 F HN -0.155 nan 8.300 nan 0.000 0.538 131 R N 0.803 121.310 120.500 0.010 0.000 2.726 131 R HA 0.154 4.494 4.340 0.000 0.000 0.272 131 R C 0.440 176.698 176.300 -0.070 0.000 1.097 131 R CA -0.172 55.894 56.100 -0.056 0.000 1.198 131 R CB 0.120 30.365 30.300 -0.091 0.000 1.114 131 R HN 0.079 nan 8.270 nan 0.000 0.550 132 Q N -0.062 119.691 119.800 -0.079 0.000 2.480 132 Q HA -0.245 4.095 4.340 0.000 0.000 0.265 132 Q C 0.011 175.992 176.000 -0.032 0.000 1.072 132 Q CA 1.333 57.101 55.803 -0.059 0.000 1.018 132 Q CB -1.668 27.030 28.738 -0.067 0.000 1.433 132 Q HN 0.737 nan 8.270 nan 0.000 0.513 133 Q N -1.426 118.357 119.800 -0.029 0.000 2.217 133 Q HA 0.360 4.701 4.340 0.000 0.000 0.217 133 Q C 1.231 177.243 176.000 0.020 0.000 0.844 133 Q CA 0.379 56.173 55.803 -0.015 0.000 0.957 133 Q CB 0.988 29.700 28.738 -0.043 0.000 1.127 133 Q HN 0.552 nan 8.270 nan 0.000 0.503 134 G N 1.468 110.298 108.800 0.049 0.000 2.176 134 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 134 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 134 G C 1.036 176.033 174.900 0.162 0.000 0.979 134 G CA 0.532 45.715 45.100 0.138 0.000 0.641 134 G HN 0.144 nan 8.290 nan 0.000 0.530 135 K N 0.667 121.062 120.400 -0.008 0.000 2.147 135 K HA -0.014 4.307 4.320 0.000 0.000 0.205 135 K C 2.599 179.255 176.600 0.094 0.000 1.049 135 K CA 1.447 57.631 56.287 -0.172 0.000 0.936 135 K CB -0.805 31.289 32.500 -0.676 0.000 0.722 135 K HN 0.533 nan 8.250 nan 0.000 0.446 136 G N 1.032 109.882 108.800 0.084 0.000 2.422 136 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 136 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 136 G C 1.636 176.689 174.900 0.255 0.000 1.140 136 G CA 0.652 45.827 45.100 0.126 0.000 0.775 136 G HN 0.250 nan 8.290 nan 0.000 0.545 137 S N 0.024 115.955 115.700 0.386 0.000 2.371 137 S HA -0.064 4.406 4.470 0.000 0.000 0.224 137 S C 2.489 177.439 174.600 0.583 0.000 1.029 137 S CA 0.939 59.461 58.200 0.537 0.000 0.978 137 S CB -0.154 63.430 63.200 0.639 0.000 0.833 137 S HN 0.171 nan 8.310 nan 0.000 0.466 138 V N 2.325 122.589 119.914 0.582 0.000 2.407 138 V HA -0.127 3.993 4.120 0.000 0.000 0.248 138 V C 2.188 178.626 176.094 0.574 0.000 1.055 138 V CA 1.352 64.037 62.300 0.642 0.000 1.049 138 V CB -0.613 31.710 31.823 0.832 0.000 0.662 138 V HN 0.430 nan 8.190 nan 0.000 0.455 139 L N -0.650 120.950 121.223 0.627 0.000 2.005 139 L HA -0.153 4.187 4.340 0.000 0.000 0.207 139 L C 2.451 179.515 176.870 0.323 0.000 1.072 139 L CA 1.891 57.070 54.840 0.565 0.000 0.744 139 L CB -0.291 42.070 42.059 0.503 0.000 0.895 139 L HN 0.357 nan 8.230 nan 0.000 0.433 140 L N -0.557 120.771 121.223 0.174 0.000 2.012 140 L HA -0.222 4.118 4.340 0.000 0.000 0.210 140 L C 2.128 179.094 176.870 0.160 0.000 1.073 140 L CA 2.009 56.838 54.840 -0.018 0.000 0.748 140 L CB -0.902 40.823 42.059 -0.557 0.000 0.891 140 L HN 0.263 nan 8.230 nan 0.000 0.431 141 W N -0.230 121.233 121.300 0.271 0.000 2.333 141 W HA -0.274 4.386 4.660 0.000 0.000 0.316 141 W C 2.926 179.625 176.519 0.300 0.000 1.215 141 W CA 1.217 58.767 57.345 0.341 0.000 1.278 141 W CB -0.157 29.518 29.460 0.358 0.000 1.154 141 W HN 0.062 nan 8.180 nan 0.000 0.486 142 R N -0.400 120.357 120.500 0.429 0.000 2.096 142 R HA -0.271 4.069 4.340 0.000 0.000 0.240 142 R C 2.135 178.586 176.300 0.251 0.000 1.139 142 R CA 2.177 58.360 56.100 0.139 0.000 0.952 142 R CB -1.353 28.735 30.300 -0.354 0.000 0.854 142 R HN 0.348 nan 8.270 nan 0.000 0.436 143 Y N 0.222 120.621 120.300 0.165 0.000 2.224 143 Y HA -0.119 4.432 4.550 0.000 0.000 0.289 143 Y C 1.623 177.644 175.900 0.201 0.000 1.146 143 Y CA 1.601 59.814 58.100 0.189 0.000 1.182 143 Y CB -0.024 38.526 38.460 0.150 0.000 0.983 143 Y HN 0.047 nan 8.280 nan 0.000 0.524 144 L N -1.006 120.386 121.223 0.282 0.000 2.141 144 L HA -0.228 4.113 4.340 0.000 0.000 0.209 144 L C 2.320 179.187 176.870 -0.005 0.000 1.094 144 L CA 1.031 55.938 54.840 0.112 0.000 0.763 144 L CB -0.604 41.534 42.059 0.131 0.000 0.908 144 L HN 0.364 nan 8.230 nan 0.000 0.437 145 H N -1.927 117.225 119.070 0.136 0.000 2.384 145 H HA -0.128 4.428 4.556 0.000 0.000 0.300 145 H C 2.159 177.504 175.328 0.030 0.000 1.057 145 H CA 1.503 57.597 56.048 0.077 0.000 1.370 145 H CB 0.010 29.816 29.762 0.072 0.000 1.417 145 H HN 0.378 nan 8.280 nan 0.000 0.527 146 H N 1.495 120.592 119.070 0.045 0.000 2.290 146 H HA -0.120 4.436 4.556 0.000 0.000 0.298 146 H C 2.249 177.505 175.328 -0.120 0.000 1.087 146 H CA 2.744 58.764 56.048 -0.048 0.000 1.291 146 H CB -0.302 29.414 29.762 -0.076 0.000 1.369 146 H HN 0.158 nan 8.280 nan 0.000 0.492 147 V N -1.744 117.967 119.914 -0.338 0.000 2.719 147 V HA 0.131 4.251 4.120 0.000 0.000 0.252 147 V C 2.488 178.456 176.094 -0.211 0.000 1.065 147 V CA 1.430 63.501 62.300 -0.383 0.000 1.086 147 V CB -1.098 30.459 31.823 -0.442 0.000 0.700 147 V HN 0.508 nan 8.190 nan 0.000 0.467 148 G N 0.293 109.009 108.800 -0.140 0.000 2.432 148 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 148 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 148 G C 1.653 176.513 174.900 -0.066 0.000 1.135 148 G CA 1.017 46.064 45.100 -0.087 0.000 0.767 148 G HN 0.851 nan 8.290 nan 0.000 0.550 149 A N -0.058 122.720 122.820 -0.069 0.000 2.015 149 A HA 0.120 4.440 4.320 0.000 0.000 0.219 149 A C 1.499 179.039 177.584 -0.073 0.000 1.163 149 A CA 0.441 52.447 52.037 -0.052 0.000 0.646 149 A CB -0.131 18.845 19.000 -0.040 0.000 0.806 149 A HN 0.476 nan 8.150 nan 0.000 0.448 150 Q N 0.047 119.779 119.800 -0.113 0.000 2.281 150 Q HA 0.160 4.500 4.340 0.000 0.000 0.267 150 Q C -1.819 174.148 176.000 -0.054 0.000 1.053 150 Q CA -1.717 54.029 55.803 -0.094 0.000 0.905 150 Q CB 0.442 29.103 28.738 -0.128 0.000 1.195 150 Q HN 0.202 nan 8.270 nan 0.000 0.398 151 P HA -0.243 nan 4.420 nan 0.000 0.228 151 P C 0.142 177.434 177.300 -0.012 0.000 1.143 151 P CA 1.276 64.364 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 -2.359 120.456 122.820 -0.008 0.000 2.340 152 A HA 0.155 4.475 4.320 0.000 0.000 0.213 152 A C 0.609 178.209 177.584 0.027 0.000 1.299 152 A CA 0.031 52.075 52.037 0.011 0.000 0.994 152 A CB 0.237 19.247 19.000 0.017 0.000 1.132 152 A HN -0.032 nan 8.150 nan 0.000 0.519 153 V N 2.240 122.155 119.914 0.002 0.000 2.364 153 V HA 0.125 4.245 4.120 0.000 0.000 0.252 153 V C 1.101 177.192 176.094 -0.006 0.000 1.075 153 V CA 0.158 62.454 62.300 -0.006 0.000 1.033 153 V CB -0.347 31.452 31.823 -0.039 0.000 1.116 153 V HN 0.494 nan 8.190 nan 0.000 0.488 154 R N 2.746 123.260 120.500 0.023 0.000 2.254 154 R HA 0.270 4.610 4.340 0.000 0.000 0.195 154 R C 1.029 177.327 176.300 -0.003 0.000 0.957 154 R CA 0.219 56.328 56.100 0.015 0.000 1.024 154 R CB 0.518 30.842 30.300 0.040 0.000 0.952 154 R HN 0.582 nan 8.270 nan 0.000 0.484 155 R N -0.247 120.245 120.500 -0.014 0.000 2.781 155 R HA 0.634 4.974 4.340 0.000 0.000 0.269 155 R C -1.968 174.309 176.300 -0.038 0.000 1.025 155 R CA -0.652 55.424 56.100 -0.041 0.000 0.914 155 R CB 1.950 32.225 30.300 -0.042 0.000 1.236 155 R HN 0.059 nan 8.270 nan 0.000 0.465 156 A N 1.324 124.121 122.820 -0.039 0.000 2.386 156 A HA 0.675 4.995 4.320 0.000 0.000 0.311 156 A C -1.163 176.534 177.584 0.189 0.000 1.068 156 A CA -0.582 51.496 52.037 0.068 0.000 0.743 156 A CB 1.642 20.669 19.000 0.045 0.000 1.258 156 A HN 0.566 nan 8.150 nan 0.000 0.429 157 V N 0.075 120.135 119.914 0.244 0.000 2.925 157 V HA 0.937 5.057 4.120 0.000 0.000 0.311 157 V C -0.907 175.277 176.094 0.150 0.000 1.104 157 V CA -0.825 61.626 62.300 0.252 0.000 0.954 157 V CB 0.955 32.847 31.823 0.116 0.000 1.022 157 V HN 1.855 nan 8.190 nan 0.000 0.427 158 L N 1.496 122.732 121.223 0.022 0.000 2.775 158 L HA 0.881 5.222 4.340 0.000 0.000 0.263 158 L C -0.787 175.944 176.870 -0.231 0.000 1.017 158 L CA -0.950 53.780 54.840 -0.183 0.000 0.891 158 L CB 2.165 43.938 42.059 -0.477 0.000 1.482 158 L HN 1.136 nan 8.230 nan 0.000 0.410 159 M N 1.364 120.805 119.600 -0.265 0.000 2.535 159 M HA 0.951 5.431 4.480 0.000 0.000 0.314 159 M C -0.814 175.330 176.300 -0.261 0.000 1.153 159 M CA -0.332 54.839 55.300 -0.215 0.000 0.924 159 M CB 2.112 34.592 32.600 -0.199 0.000 1.710 159 M HN 1.147 nan 8.290 nan 0.000 0.451 160 C N -0.099 119.169 119.300 -0.053 0.000 3.321 160 C HA 0.716 5.176 4.460 0.000 0.000 0.329 160 C C -0.680 174.506 174.990 0.326 0.000 1.394 160 C CA -0.832 58.247 59.018 0.101 0.000 1.291 160 C CB 1.855 29.700 27.740 0.175 0.000 1.606 160 C HN 1.037 nan 8.230 nan 0.000 0.463 161 E N 0.929 121.349 120.200 0.366 0.000 2.349 161 E HA 0.166 4.516 4.350 0.000 0.000 0.262 161 E C -0.098 176.602 176.600 0.165 0.000 1.088 161 E CA -0.355 56.207 56.400 0.270 0.000 0.899 161 E CB 0.818 30.643 29.700 0.208 0.000 1.044 161 E HN 0.625 nan 8.360 nan 0.000 0.420 162 D N 1.379 121.841 120.400 0.104 0.000 2.170 162 D HA -0.235 4.405 4.640 0.000 0.000 0.193 162 D C 1.754 178.101 176.300 0.078 0.000 1.004 162 D CA 2.142 56.191 54.000 0.081 0.000 0.860 162 D CB -0.174 40.655 40.800 0.047 0.000 0.931 162 D HN 0.628 nan 8.370 nan 0.000 0.448 163 A N 0.616 123.472 122.820 0.060 0.000 1.940 163 A HA -0.149 4.171 4.320 0.000 0.000 0.219 163 A C 2.333 179.944 177.584 0.044 0.000 1.176 163 A CA 1.007 53.066 52.037 0.036 0.000 0.631 163 A CB -0.653 18.352 19.000 0.007 0.000 0.814 163 A HN 0.255 nan 8.150 nan 0.000 0.446 164 L N -0.540 120.732 121.223 0.082 0.000 2.558 164 L HA -0.016 4.324 4.340 0.000 0.000 0.225 164 L C 2.107 179.099 176.870 0.203 0.000 1.128 164 L CA -0.126 54.772 54.840 0.097 0.000 0.868 164 L CB -0.091 42.052 42.059 0.141 0.000 1.006 164 L HN 0.195 nan 8.230 nan 0.000 0.454 165 V N 0.931 120.962 119.914 0.195 0.000 2.255 165 V HA -0.196 3.924 4.120 0.000 0.000 0.247 165 V C -0.145 176.052 176.094 0.171 0.000 1.051 165 V CA 2.117 64.538 62.300 0.202 0.000 1.018 165 V CB -1.351 30.554 31.823 0.137 0.000 0.641 165 V HN 0.368 nan 8.190 nan 0.000 0.445 166 P HA -0.158 nan 4.420 nan 0.000 0.220 166 P C 1.635 179.006 177.300 0.119 0.000 1.148 166 P CA 1.263 64.425 63.100 0.104 0.000 0.803 166 P CB -0.095 31.654 31.700 0.082 0.000 0.782 167 F N -0.696 119.221 119.950 -0.056 0.000 2.084 167 F HA -0.197 4.330 4.527 0.000 0.000 0.296 167 F C 1.875 177.674 175.800 -0.002 0.000 1.111 167 F CA 1.493 59.427 58.000 -0.110 0.000 1.224 167 F CB -1.025 37.793 39.000 -0.303 0.000 0.991 167 F HN -0.150 nan 8.300 nan 0.000 0.471 168 Y N 0.952 121.266 120.300 0.023 0.000 2.403 168 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 168 Y C 2.451 178.424 175.900 0.122 0.000 1.143 168 Y CA 1.379 59.440 58.100 -0.065 0.000 1.257 168 Y CB -1.105 37.207 38.460 -0.246 0.000 0.984 168 Y HN 0.280 nan 8.280 nan 0.000 0.550 169 Q N -0.230 119.665 119.800 0.158 0.000 2.364 169 Q HA -0.108 4.232 4.340 0.000 0.000 0.207 169 Q C 1.765 177.735 176.000 -0.050 0.000 0.970 169 Q CA 0.656 56.490 55.803 0.051 0.000 0.888 169 Q CB -0.086 28.673 28.738 0.033 0.000 0.951 169 Q HN 0.497 nan 8.270 nan 0.000 0.469 170 R N -0.500 119.900 120.500 -0.166 0.000 2.316 170 R HA -0.023 4.317 4.340 0.000 0.000 0.202 170 R C 0.563 176.446 176.300 -0.695 0.000 1.029 170 R CA 0.665 56.511 56.100 -0.423 0.000 1.018 170 R CB 0.186 30.111 30.300 -0.625 0.000 0.888 170 R HN 0.251 nan 8.270 nan 0.000 0.471 171 F N -1.214 118.576 119.950 -0.266 0.000 2.682 171 F HA 0.333 4.861 4.527 0.000 0.000 0.308 171 F C 1.488 177.097 175.800 -0.319 0.000 1.093 171 F CA 0.256 57.920 58.000 -0.559 0.000 1.244 171 F CB 1.198 39.834 39.000 -0.608 0.000 1.052 171 F HN 0.122 nan 8.300 nan 0.000 0.573 172 G N -0.164 108.601 108.800 -0.058 0.000 2.211 172 G HA2 -0.239 3.721 3.960 0.000 0.000 0.201 172 G HA3 -0.239 3.721 3.960 0.000 0.000 0.201 172 G C 0.169 174.857 174.900 -0.353 0.000 0.997 172 G CA -0.761 44.232 45.100 -0.178 0.000 0.652 172 G HN 0.100 nan 8.290 nan 0.000 0.500 173 F N 2.475 122.317 119.950 -0.179 0.000 2.506 173 F HA 0.563 5.090 4.527 0.000 0.000 0.351 173 F C 1.197 176.820 175.800 -0.295 0.000 1.136 173 F CA 0.196 58.114 58.000 -0.136 0.000 1.298 173 F CB 0.577 39.556 39.000 -0.035 0.000 1.145 173 F HN 0.053 nan 8.300 nan 0.000 0.593 174 H N 1.489 120.694 119.070 0.226 0.000 2.637 174 H HA 0.291 4.847 4.556 0.000 0.000 0.363 174 H C -2.457 172.917 175.328 0.076 0.000 1.131 174 H CA -2.160 53.966 56.048 0.131 0.000 1.183 174 H CB 1.893 31.711 29.762 0.093 0.000 1.637 174 H HN 0.190 nan 8.280 nan 0.000 0.531 175 P HA 0.068 nan 4.420 nan 0.000 0.267 175 P C -0.293 177.011 177.300 0.007 0.000 1.205 175 P CA 0.098 63.241 63.100 0.072 0.000 0.765 175 P CB 0.652 32.401 31.700 0.081 0.000 0.828 176 A N 3.564 126.324 122.820 -0.100 0.000 2.637 176 A HA 0.601 4.921 4.320 0.000 0.000 0.293 176 A C 0.907 178.445 177.584 -0.075 0.000 1.216 176 A CA 0.233 52.169 52.037 -0.168 0.000 0.956 176 A CB -0.873 17.773 19.000 -0.590 0.000 1.174 176 A HN 0.727 nan 8.150 nan 0.000 0.525 177 G N 0.279 109.064 108.800 -0.025 0.000 2.698 177 G HA2 -0.134 3.826 3.960 0.000 0.000 0.233 177 G HA3 -0.134 3.826 3.960 0.000 0.000 0.233 177 G C -2.924 171.980 174.900 0.008 0.000 1.352 177 G CA -0.494 44.608 45.100 0.002 0.000 0.879 177 G HN 0.307 nan 8.290 nan 0.000 0.567 178 P HA 0.367 nan 4.420 nan 0.000 0.266 178 P C 0.235 177.559 177.300 0.039 0.000 1.195 178 P CA -0.134 62.984 63.100 0.031 0.000 0.768 178 P CB 0.897 32.612 31.700 0.024 0.000 0.838 179 C N 3.324 122.662 119.300 0.064 0.000 2.388 179 C HA 0.511 4.972 4.460 0.000 0.000 0.362 179 C C 1.787 176.818 174.990 0.069 0.000 1.266 179 C CA 0.006 59.065 59.018 0.067 0.000 2.028 179 C CB -0.538 27.263 27.740 0.101 0.000 2.440 179 C HN 0.737 nan 8.230 nan 0.000 0.547 180 A N 5.275 128.126 122.820 0.051 0.000 2.248 180 A HA 0.182 4.502 4.320 0.000 0.000 0.210 180 A C 0.711 178.325 177.584 0.049 0.000 1.174 180 A CA 0.670 52.736 52.037 0.048 0.000 0.750 180 A CB -0.404 18.625 19.000 0.048 0.000 0.780 180 A HN 0.833 nan 8.150 nan 0.000 0.478 181 I N 1.502 122.110 120.570 0.064 0.000 2.315 181 I HA 0.291 4.461 4.170 0.000 0.000 0.291 181 I C -0.392 175.820 176.117 0.158 0.000 1.006 181 I CA -0.787 60.560 61.300 0.079 0.000 1.265 181 I CB 1.680 39.706 38.000 0.042 0.000 1.387 181 I HN 0.056 nan 8.210 nan 0.000 0.475 182 V N 4.953 124.940 119.914 0.121 0.000 2.459 182 V HA 0.593 4.713 4.120 0.000 0.000 0.295 182 V C -0.316 175.866 176.094 0.147 0.000 1.029 182 V CA -0.623 61.752 62.300 0.126 0.000 0.874 182 V CB 1.591 33.446 31.823 0.053 0.000 0.985 182 V HN 0.408 nan 8.190 nan 0.000 0.438 183 V N 5.692 125.737 119.914 0.219 0.000 2.350 183 V HA 0.811 4.932 4.120 0.000 0.000 0.285 183 V C 1.193 177.359 176.094 0.121 0.000 1.014 183 V CA 0.738 63.151 62.300 0.188 0.000 0.831 183 V CB 0.256 32.249 31.823 0.282 0.000 1.000 183 V HN 1.642 nan 8.190 nan 0.000 0.433 184 G N 5.671 114.515 108.800 0.073 0.000 2.620 184 G HA2 -0.284 3.676 3.960 0.000 0.000 0.315 184 G HA3 -0.284 3.676 3.960 0.000 0.000 0.315 184 G C 0.558 175.472 174.900 0.023 0.000 1.179 184 G CA 0.502 45.630 45.100 0.046 0.000 0.971 184 G HN 0.970 nan 8.290 nan 0.000 0.544 185 S N 0.572 116.274 115.700 0.004 0.000 2.592 185 S HA 0.619 5.089 4.470 0.000 0.000 0.243 185 S C -0.102 174.454 174.600 -0.074 0.000 1.160 185 S CA -0.233 57.952 58.200 -0.025 0.000 1.145 185 S CB 0.253 63.442 63.200 -0.018 0.000 0.909 185 S HN 0.536 nan 8.310 nan 0.000 0.487 186 L N 2.140 123.298 121.223 -0.108 0.000 2.365 186 L HA 0.624 4.964 4.340 0.000 0.000 0.273 186 L C 0.012 176.572 176.870 -0.517 0.000 1.000 186 L CA -0.409 54.239 54.840 -0.321 0.000 0.819 186 L CB 2.211 44.089 42.059 -0.302 0.000 1.284 186 L HN 0.210 nan 8.230 nan 0.000 0.418 187 T N -1.081 113.069 114.554 -0.674 0.000 2.885 187 T HA 0.792 5.142 4.350 0.000 0.000 0.285 187 T C -0.657 173.575 174.700 -0.780 0.000 1.019 187 T CA -0.619 61.171 62.100 -0.517 0.000 1.010 187 T CB 1.585 70.324 68.868 -0.215 0.000 1.022 187 T HN 0.174 nan 8.240 nan 0.000 0.466 188 F N -0.548 119.404 119.950 0.003 0.000 2.650 188 F HA 0.636 5.163 4.527 0.000 0.000 0.320 188 F C 0.441 176.238 175.800 -0.006 0.000 1.091 188 F CA -1.185 56.817 58.000 0.003 0.000 0.962 188 F CB 1.848 40.846 39.000 -0.003 0.000 1.363 188 F HN 0.492 nan 8.300 nan 0.000 0.482 189 T N 0.261 114.937 114.554 0.203 0.000 2.837 189 T HA 0.259 4.609 4.350 0.000 0.000 0.285 189 T C -0.580 174.150 174.700 0.050 0.000 0.984 189 T CA -0.591 61.566 62.100 0.095 0.000 1.049 189 T CB 1.248 70.163 68.868 0.078 0.000 0.947 189 T HN 0.516 nan 8.240 nan 0.000 0.472 190 E N 2.650 122.845 120.200 -0.008 0.000 2.301 190 E HA 0.344 4.694 4.350 0.000 0.000 0.275 190 E C -0.652 175.861 176.600 -0.144 0.000 1.030 190 E CA -0.592 55.760 56.400 -0.080 0.000 0.852 190 E CB 0.469 30.108 29.700 -0.101 0.000 1.060 190 E HN 0.350 nan 8.360 nan 0.000 0.401 191 M N 3.240 122.771 119.600 -0.115 0.000 2.395 191 M HA 0.325 4.805 4.480 0.000 0.000 0.307 191 M C -1.187 175.265 176.300 0.253 0.000 1.091 191 M CA -0.429 54.875 55.300 0.006 0.000 0.919 191 M CB 1.676 34.252 32.600 -0.041 0.000 1.662 191 M HN 0.624 nan 8.290 nan 0.000 0.440 192 H N 0.202 119.439 119.070 0.279 0.000 2.538 192 H HA 0.564 5.120 4.556 0.000 0.000 0.353 192 H C -1.008 174.360 175.328 0.067 0.000 1.109 192 H CA -0.762 55.401 56.048 0.192 0.000 1.192 192 H CB 2.746 32.586 29.762 0.130 0.000 1.555 192 H HN 0.758 nan 8.280 nan 0.000 0.518 193 C N 3.385 122.639 119.300 -0.076 0.000 2.383 193 C HA 0.363 4.823 4.460 0.000 0.000 0.330 193 C C 0.244 175.112 174.990 -0.202 0.000 1.168 193 C CA -0.391 58.380 59.018 -0.412 0.000 1.374 193 C CB 0.046 26.945 27.740 -1.402 0.000 2.014 193 C HN 0.845 nan 8.230 nan 0.000 0.439 194 S N 4.411 120.069 115.700 -0.069 0.000 2.549 194 S HA 0.583 5.053 4.470 0.000 0.000 0.279 194 S C 0.219 174.781 174.600 -0.063 0.000 1.321 194 S CA 0.010 58.188 58.200 -0.037 0.000 1.054 194 S CB 0.297 63.504 63.200 0.012 0.000 0.899 194 S HN 0.738 nan 8.310 nan 0.000 0.497 195 L N 3.367 124.560 121.223 -0.051 0.000 2.756 195 L HA 0.536 4.876 4.340 0.000 0.000 0.220 195 L C 0.789 177.643 176.870 -0.027 0.000 1.797 195 L CA -1.240 53.569 54.840 -0.051 0.000 2.814 195 L CB -0.119 41.903 42.059 -0.062 0.000 2.634 195 L HN 0.606 nan 8.230 nan 0.000 0.723 196 R N 0.000 120.485 120.500 -0.025 0.000 2.786 196 R HA 0.000 4.340 4.340 0.000 0.000 0.208 196 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 196 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535