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 3o65_1_C DATA FIRST_RESID 1 DATA SEQUENCE GXDFIFHEKQ EGFLCAQHCL NNLLQGEYFS PVELASIAHQ LDEEERXRXA DATA SEQUENCE EGGVTSEEYL AFLQQPSENX DDTGFFSIQV ISNALKFWGL EIIHFNNPEY DATA SEQUENCE QKLGIDPINE RSFICNYKQH WFTIRKFGKH WFNLNSLLAG PELISDTCLA DATA SEQUENCE NFLARLQQQA YSVFVVKGDL PDCEADQLLQ II VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.120 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 4 F N 0.391 120.264 119.950 -0.129 0.000 2.604 4 F HA 0.305 4.832 4.527 -0.000 0.000 0.298 4 F C 1.277 176.980 175.800 -0.162 0.000 1.131 4 F CA 0.363 58.296 58.000 -0.112 0.000 1.457 4 F CB 0.058 38.992 39.000 -0.109 0.000 1.095 4 F HN 0.103 nan 8.300 nan 0.000 0.574 5 I N 0.428 120.923 120.570 -0.125 0.000 2.416 5 I HA 0.015 4.185 4.170 -0.000 0.000 0.288 5 I C -0.210 175.882 176.117 -0.042 0.000 1.051 5 I CA -0.485 60.639 61.300 -0.292 0.000 1.375 5 I CB 0.610 38.225 38.000 -0.641 0.000 1.407 5 I HN -0.121 nan 8.210 nan 0.000 0.516 6 F N 7.008 126.936 119.950 -0.036 0.000 2.396 6 F HA 0.369 4.896 4.527 -0.000 0.000 0.343 6 F C -0.254 175.631 175.800 0.141 0.000 1.104 6 F CA -0.121 57.911 58.000 0.053 0.000 1.161 6 F CB 0.516 39.565 39.000 0.081 0.000 1.146 6 F HN 0.457 nan 8.300 nan 0.000 0.522 7 H N 3.820 122.506 119.070 -0.640 0.000 3.149 7 H HA 0.243 4.799 4.556 -0.000 0.000 0.334 7 H C -1.539 173.479 175.328 -0.518 0.000 1.000 7 H CA -0.668 55.167 56.048 -0.355 0.000 1.415 7 H CB 1.168 30.834 29.762 -0.160 0.000 1.819 7 H HN 0.742 nan 8.280 nan 0.000 0.486 8 E N 4.203 123.988 120.200 -0.692 0.000 2.115 8 E HA 0.249 4.599 4.350 -0.000 0.000 0.282 8 E C -0.610 175.634 176.600 -0.595 0.000 0.987 8 E CA -0.915 55.197 56.400 -0.479 0.000 0.797 8 E CB 0.572 30.233 29.700 -0.066 0.000 1.086 8 E HN 0.403 nan 8.360 nan 0.000 0.397 9 K N 2.261 122.405 120.400 -0.427 0.000 2.219 9 K HA 0.062 4.382 4.320 -0.000 0.000 0.258 9 K C -0.341 175.969 176.600 -0.483 0.000 1.008 9 K CA -0.208 55.890 56.287 -0.314 0.000 0.928 9 K CB 0.589 33.012 32.500 -0.129 0.000 0.983 9 K HN 0.398 nan 8.250 nan 0.000 0.484 10 Q N 2.011 121.622 119.800 -0.315 0.000 2.288 10 Q HA 0.044 4.384 4.340 -0.000 0.000 0.258 10 Q C -0.963 174.993 176.000 -0.074 0.000 0.957 10 Q CA -0.152 55.489 55.803 -0.270 0.000 0.919 10 Q CB 0.600 29.365 28.738 0.044 0.000 1.185 10 Q HN 0.550 nan 8.270 nan 0.000 0.408 11 E N 3.910 124.156 120.200 0.077 0.000 2.171 11 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 11 E C 0.354 177.020 176.600 0.110 0.000 0.916 11 E CA -0.491 55.963 56.400 0.091 0.000 0.774 11 E CB 1.265 31.026 29.700 0.101 0.000 1.128 11 E HN 0.837 nan 8.360 nan 0.000 0.403 12 G N 3.288 112.054 108.800 -0.057 0.000 2.660 12 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.321 12 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.321 12 G C 0.097 174.873 174.900 -0.207 0.000 1.246 12 G CA 0.789 45.713 45.100 -0.293 0.000 1.000 12 G HN 0.580 nan 8.290 nan 0.000 0.550 13 F N 0.827 120.870 119.950 0.154 0.000 2.729 13 F HA 0.433 4.960 4.527 -0.000 0.000 0.315 13 F C 1.580 177.430 175.800 0.084 0.000 1.102 13 F CA -0.493 57.585 58.000 0.129 0.000 1.204 13 F CB 0.220 39.333 39.000 0.190 0.000 1.052 13 F HN 0.186 nan 8.300 nan 0.000 0.551 14 L N 1.216 122.575 121.223 0.228 0.000 2.974 14 L HA -0.031 4.309 4.340 -0.000 0.000 0.250 14 L C 1.765 178.543 176.870 -0.153 0.000 1.376 14 L CA -0.152 54.711 54.840 0.038 0.000 1.170 14 L CB -1.240 40.755 42.059 -0.106 0.000 1.577 14 L HN 0.406 nan 8.230 nan 0.000 0.429 15 C N -2.065 117.284 119.300 0.081 0.000 2.435 15 C HA -0.017 4.443 4.460 -0.000 0.000 0.279 15 C C 2.813 177.840 174.990 0.062 0.000 1.321 15 C CA 0.498 59.577 59.018 0.101 0.000 1.752 15 C CB -0.840 26.865 27.740 -0.059 0.000 1.959 15 C HN 0.644 nan 8.230 nan 0.000 0.500 16 A N 0.584 123.453 122.820 0.082 0.000 1.898 16 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 16 A C 2.431 179.873 177.584 -0.237 0.000 1.181 16 A CA 1.765 53.716 52.037 -0.144 0.000 0.620 16 A CB -0.919 17.966 19.000 -0.191 0.000 0.819 16 A HN 0.772 nan 8.150 nan 0.000 0.442 17 Q N -0.970 118.702 119.800 -0.213 0.000 2.061 17 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 17 Q C 1.955 177.916 176.000 -0.065 0.000 0.984 17 Q CA 1.890 57.581 55.803 -0.187 0.000 0.846 17 Q CB -0.273 28.349 28.738 -0.193 0.000 0.902 17 Q HN 0.804 nan 8.270 nan 0.000 0.421 18 H N -0.409 118.704 119.070 0.071 0.000 2.389 18 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 18 H C 2.481 177.859 175.328 0.083 0.000 1.081 18 H CA 1.225 57.325 56.048 0.087 0.000 1.345 18 H CB -0.999 28.807 29.762 0.073 0.000 1.393 18 H HN 0.457 nan 8.280 nan 0.000 0.520 19 C N 1.103 120.492 119.300 0.149 0.000 2.436 19 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 19 C C 2.849 177.848 174.990 0.014 0.000 1.241 19 C CA 0.617 59.693 59.018 0.096 0.000 1.721 19 C CB -1.357 26.405 27.740 0.037 0.000 2.043 19 C HN 0.425 nan 8.230 nan 0.000 0.472 20 L N 1.390 122.552 121.223 -0.101 0.000 2.083 20 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 20 L C 2.460 179.331 176.870 0.001 0.000 1.083 20 L CA 1.728 56.480 54.840 -0.148 0.000 0.752 20 L CB -0.781 41.047 42.059 -0.384 0.000 0.899 20 L HN 0.448 nan 8.230 nan 0.000 0.433 21 N N -0.213 118.562 118.700 0.124 0.000 2.270 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 21 N C 1.568 177.195 175.510 0.194 0.000 1.016 21 N CA 0.874 54.038 53.050 0.189 0.000 0.870 21 N CB -0.361 38.324 38.487 0.329 0.000 0.979 21 N HN 0.308 nan 8.380 nan 0.000 0.431 22 N N 0.823 119.679 118.700 0.260 0.000 2.300 22 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 22 N C 1.753 177.383 175.510 0.200 0.000 1.016 22 N CA 0.192 53.435 53.050 0.322 0.000 0.876 22 N CB -0.274 38.385 38.487 0.287 0.000 0.979 22 N HN 0.201 nan 8.380 nan 0.000 0.432 23 L N 0.719 121.988 121.223 0.077 0.000 2.027 23 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 23 L C 1.671 178.473 176.870 -0.114 0.000 1.074 23 L CA 1.567 56.398 54.840 -0.014 0.000 0.745 23 L CB -0.581 41.439 42.059 -0.065 0.000 0.898 23 L HN 0.058 nan 8.230 nan 0.000 0.433 24 L N -0.776 120.309 121.223 -0.229 0.000 2.418 24 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 24 L C 0.434 177.103 176.870 -0.336 0.000 1.125 24 L CA 0.075 54.625 54.840 -0.484 0.000 0.835 24 L CB -0.211 41.209 42.059 -1.065 0.000 0.953 24 L HN 0.368 nan 8.230 nan 0.000 0.454 25 Q N 0.436 120.128 119.800 -0.180 0.000 2.441 25 Q HA -0.099 4.241 4.340 -0.000 0.000 0.300 25 Q C -0.052 175.577 176.000 -0.619 0.000 1.419 25 Q CA 0.853 56.540 55.803 -0.193 0.000 0.751 25 Q CB -1.752 27.010 28.738 0.040 0.000 1.107 25 Q HN 0.608 nan 8.270 nan 0.000 0.385 26 G N -0.220 107.827 108.800 -1.254 0.000 2.340 26 G HA2 0.272 4.232 3.960 -0.000 0.000 0.298 26 G HA3 0.272 4.232 3.960 -0.000 0.000 0.298 26 G C -1.196 173.424 174.900 -0.466 0.000 1.498 26 G CA -0.917 43.585 45.100 -0.996 0.000 0.847 26 G HN 0.066 nan 8.290 nan 0.000 0.594 27 E N 1.083 121.143 120.200 -0.234 0.000 1.892 27 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 27 E C -0.096 176.461 176.600 -0.071 0.000 1.146 27 E CA -0.308 56.112 56.400 0.033 0.000 1.096 27 E CB 0.378 30.136 29.700 0.096 0.000 1.155 27 E HN 0.489 nan 8.360 nan 0.000 0.458 28 Y N 0.328 120.564 120.300 -0.107 0.000 2.231 28 Y HA 0.022 4.572 4.550 -0.000 0.000 0.294 28 Y C 0.684 176.425 175.900 -0.266 0.000 1.120 28 Y CA 0.734 58.717 58.100 -0.195 0.000 1.141 28 Y CB 0.313 38.617 38.460 -0.261 0.000 1.022 28 Y HN 0.253 nan 8.280 nan 0.000 0.523 29 F N 0.122 120.182 119.950 0.183 0.000 2.443 29 F HA 0.421 4.948 4.527 -0.000 0.000 0.335 29 F C 0.384 176.210 175.800 0.043 0.000 1.104 29 F CA -0.994 57.058 58.000 0.088 0.000 1.013 29 F CB 1.298 40.291 39.000 -0.013 0.000 1.136 29 F HN -0.267 nan 8.300 nan 0.000 0.470 30 S N 2.160 117.964 115.700 0.174 0.000 2.677 30 S HA 0.565 5.035 4.470 -0.000 0.000 0.304 30 S C -2.391 172.265 174.600 0.095 0.000 1.108 30 S CA -1.617 56.651 58.200 0.114 0.000 0.944 30 S CB 2.163 65.412 63.200 0.082 0.000 1.127 30 S HN 0.255 nan 8.310 nan 0.000 0.511 31 P HA -0.102 nan 4.420 nan 0.000 0.216 31 P C 1.611 178.968 177.300 0.095 0.000 1.153 31 P CA 0.770 63.935 63.100 0.109 0.000 0.858 31 P CB -0.039 31.738 31.700 0.128 0.000 0.789 32 V N -0.273 119.693 119.914 0.088 0.000 2.515 32 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 32 V C 2.192 178.324 176.094 0.063 0.000 1.058 32 V CA 1.905 64.255 62.300 0.082 0.000 1.064 32 V CB -0.799 31.073 31.823 0.081 0.000 0.675 32 V HN 0.079 nan 8.190 nan 0.000 0.461 33 E N -0.447 119.799 120.200 0.076 0.000 2.077 33 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 33 E C 2.144 178.760 176.600 0.026 0.000 0.989 33 E CA 1.599 58.067 56.400 0.114 0.000 0.800 33 E CB -0.109 29.719 29.700 0.214 0.000 0.746 33 E HN 0.591 nan 8.360 nan 0.000 0.452 34 L N -0.173 120.987 121.223 -0.105 0.000 2.131 34 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 34 L C 2.480 179.155 176.870 -0.324 0.000 1.087 34 L CA 0.636 55.219 54.840 -0.428 0.000 0.767 34 L CB -0.281 41.230 42.059 -0.914 0.000 0.917 34 L HN 0.140 nan 8.230 nan 0.000 0.441 35 A N -0.536 122.224 122.820 -0.100 0.000 1.933 35 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 35 A C 2.487 179.754 177.584 -0.527 0.000 1.175 35 A CA 2.030 53.980 52.037 -0.145 0.000 0.628 35 A CB -0.481 18.503 19.000 -0.026 0.000 0.814 35 A HN 0.343 nan 8.150 nan 0.000 0.444 36 S N -0.457 115.115 115.700 -0.214 0.000 2.406 36 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 36 S C 1.720 176.304 174.600 -0.027 0.000 1.020 36 S CA 1.091 59.247 58.200 -0.073 0.000 0.965 36 S CB -0.389 62.852 63.200 0.070 0.000 0.798 36 S HN 0.549 nan 8.310 nan 0.000 0.488 37 I N 1.560 122.098 120.570 -0.054 0.000 2.315 37 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 37 I C 2.646 178.742 176.117 -0.034 0.000 1.117 37 I CA 0.959 62.235 61.300 -0.040 0.000 1.404 37 I CB -0.429 37.485 38.000 -0.142 0.000 1.071 37 I HN 0.249 nan 8.210 nan 0.000 0.419 38 A N 0.559 123.342 122.820 -0.061 0.000 1.858 38 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 38 A C 2.190 179.828 177.584 0.091 0.000 1.190 38 A CA 1.691 53.749 52.037 0.036 0.000 0.617 38 A CB -0.911 18.173 19.000 0.139 0.000 0.827 38 A HN 0.396 nan 8.150 nan 0.000 0.443 39 H N 0.099 119.234 119.070 0.109 0.000 2.319 39 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 39 H C 2.199 177.576 175.328 0.082 0.000 1.092 39 H CA 1.809 57.911 56.048 0.090 0.000 1.302 39 H CB -0.729 29.082 29.762 0.083 0.000 1.373 39 H HN 0.684 nan 8.280 nan 0.000 0.497 40 Q N 0.065 119.980 119.800 0.191 0.000 2.170 40 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 40 Q C 2.541 178.607 176.000 0.110 0.000 0.976 40 Q CA 0.873 56.755 55.803 0.132 0.000 0.858 40 Q CB -0.054 28.747 28.738 0.104 0.000 0.907 40 Q HN 0.389 nan 8.270 nan 0.000 0.433 41 L N 0.569 121.854 121.223 0.102 0.000 2.072 41 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 41 L C 1.827 178.770 176.870 0.120 0.000 1.079 41 L CA 0.844 55.739 54.840 0.092 0.000 0.752 41 L CB -0.254 41.848 42.059 0.072 0.000 0.906 41 L HN 0.125 nan 8.230 nan 0.000 0.436 42 D N -0.188 120.301 120.400 0.147 0.000 2.123 42 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 42 D C 2.042 178.447 176.300 0.176 0.000 0.992 42 D CA 1.279 55.381 54.000 0.171 0.000 0.833 42 D CB 0.037 40.940 40.800 0.170 0.000 0.954 42 D HN 0.261 nan 8.370 nan 0.000 0.455 43 E N 1.026 121.315 120.200 0.148 0.000 2.107 43 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 43 E C 1.860 178.526 176.600 0.110 0.000 0.982 43 E CA 1.085 57.563 56.400 0.130 0.000 0.809 43 E CB -0.107 29.660 29.700 0.111 0.000 0.756 43 E HN 0.279 nan 8.360 nan 0.000 0.459 44 E N 0.183 120.440 120.200 0.095 0.000 2.058 44 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 44 E C 1.981 178.617 176.600 0.059 0.000 0.997 44 E CA 1.447 57.888 56.400 0.069 0.000 0.801 44 E CB -0.127 29.610 29.700 0.062 0.000 0.746 44 E HN 0.425 nan 8.360 nan 0.000 0.450 45 E N 0.608 120.855 120.200 0.078 0.000 2.077 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 45 E C 1.229 177.805 176.600 -0.040 0.000 0.989 45 E CA 0.292 56.718 56.400 0.043 0.000 0.800 45 E CB 0.084 29.864 29.700 0.133 0.000 0.746 45 E HN 0.014 nan 8.360 nan 0.000 0.452 51 E N 0.442 120.605 120.200 -0.062 0.000 2.265 51 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 51 E C 1.713 178.281 176.600 -0.053 0.000 0.996 51 E CA 0.897 57.265 56.400 -0.053 0.000 0.832 51 E CB -0.084 29.596 29.700 -0.033 0.000 0.756 51 E HN 0.606 nan 8.360 nan 0.000 0.491 52 G N 0.403 109.174 108.800 -0.048 0.000 2.985 52 G HA2 0.266 4.226 3.960 -0.000 0.000 0.209 52 G HA3 0.266 4.226 3.960 -0.000 0.000 0.209 52 G C 0.488 175.355 174.900 -0.055 0.000 1.165 52 G CA 0.208 45.289 45.100 -0.032 0.000 0.776 52 G HN 0.369 nan 8.290 nan 0.000 0.541 53 G N -0.800 107.927 108.800 -0.123 0.000 3.355 53 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 53 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 53 G C 0.418 175.158 174.900 -0.266 0.000 1.097 53 G CA -0.137 44.871 45.100 -0.155 0.000 0.881 53 G HN 1.185 nan 8.290 nan 0.000 0.550 54 V N -0.051 119.621 119.914 -0.405 0.000 3.592 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 54 V C 1.535 177.529 176.094 -0.167 0.000 1.228 54 V CA 2.029 63.927 62.300 -0.671 0.000 1.173 54 V CB -0.487 30.979 31.823 -0.595 0.000 0.873 54 V HN 1.753 nan 8.190 nan 0.000 0.476 55 T N -2.749 111.771 114.554 -0.057 0.000 3.209 55 T HA 0.293 4.643 4.350 -0.000 0.000 0.295 55 T C 0.610 175.342 174.700 0.052 0.000 0.977 55 T CA 0.406 62.526 62.100 0.033 0.000 0.922 55 T CB -0.245 68.628 68.868 0.009 0.000 1.152 55 T HN 0.711 nan 8.240 nan 0.000 0.527 56 S N 1.062 116.797 115.700 0.059 0.000 2.593 56 S HA 0.296 4.766 4.470 -0.000 0.000 0.269 56 S C 1.128 175.795 174.600 0.111 0.000 1.334 56 S CA -0.611 57.632 58.200 0.072 0.000 1.015 56 S CB 1.125 64.362 63.200 0.062 0.000 0.912 56 S HN 0.122 nan 8.310 nan 0.000 0.541 57 E N 1.726 121.974 120.200 0.081 0.000 2.110 57 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 57 E C 1.790 178.450 176.600 0.100 0.000 0.988 57 E CA 1.494 57.941 56.400 0.079 0.000 0.804 57 E CB -0.475 29.257 29.700 0.054 0.000 0.745 57 E HN 0.827 nan 8.360 nan 0.000 0.458 58 E N -0.103 120.160 120.200 0.106 0.000 2.106 58 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 58 E C 1.880 178.578 176.600 0.163 0.000 0.984 58 E CA 0.809 57.276 56.400 0.112 0.000 0.806 58 E CB -0.364 29.388 29.700 0.086 0.000 0.750 58 E HN 0.345 nan 8.360 nan 0.000 0.458 59 Y N 0.678 121.013 120.300 0.059 0.000 2.220 59 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 59 Y C 1.754 177.744 175.900 0.150 0.000 1.129 59 Y CA 1.173 59.324 58.100 0.084 0.000 1.161 59 Y CB -0.049 38.429 38.460 0.030 0.000 0.997 59 Y HN -0.049 nan 8.280 nan 0.000 0.522 60 L N -0.046 121.323 121.223 0.243 0.000 2.013 60 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 60 L C 2.762 179.657 176.870 0.041 0.000 1.073 60 L CA 1.416 56.336 54.840 0.132 0.000 0.753 60 L CB -1.044 41.093 42.059 0.129 0.000 0.890 60 L HN 0.368 nan 8.230 nan 0.000 0.432 61 A N -0.533 122.324 122.820 0.062 0.000 1.972 61 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 61 A C 2.146 179.738 177.584 0.014 0.000 1.169 61 A CA 1.359 53.417 52.037 0.034 0.000 0.635 61 A CB -0.741 18.290 19.000 0.052 0.000 0.810 61 A HN 0.444 nan 8.150 nan 0.000 0.446 62 F N 0.593 120.468 119.950 -0.125 0.000 2.146 62 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 62 F C 1.725 177.408 175.800 -0.194 0.000 1.096 62 F CA 1.509 59.413 58.000 -0.161 0.000 1.275 62 F CB -0.225 38.648 39.000 -0.213 0.000 1.008 62 F HN 0.120 nan 8.300 nan 0.000 0.480 63 L N -0.060 121.020 121.223 -0.239 0.000 2.353 63 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 63 L C 1.834 178.553 176.870 -0.251 0.000 1.133 63 L CA 1.143 55.816 54.840 -0.278 0.000 0.798 63 L CB -0.639 41.328 42.059 -0.154 0.000 0.922 63 L HN 0.294 nan 8.230 nan 0.000 0.445 64 Q N -0.822 118.854 119.800 -0.205 0.000 2.319 64 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 64 Q C 0.041 175.934 176.000 -0.179 0.000 0.896 64 Q CA -0.060 55.653 55.803 -0.150 0.000 0.942 64 Q CB 0.530 29.217 28.738 -0.084 0.000 1.083 64 Q HN 0.512 nan 8.270 nan 0.000 0.510 65 Q N 1.613 121.243 119.800 -0.284 0.000 2.222 65 Q HA 0.296 4.636 4.340 -0.000 0.000 0.252 65 Q C -2.177 173.658 176.000 -0.275 0.000 0.926 65 Q CA -2.057 53.590 55.803 -0.261 0.000 0.899 65 Q CB 0.897 29.467 28.738 -0.280 0.000 1.250 65 Q HN 0.056 nan 8.270 nan 0.000 0.441 66 P HA -0.039 nan 4.420 nan 0.000 0.272 66 P C -0.444 176.769 177.300 -0.145 0.000 1.223 66 P CA -0.207 62.805 63.100 -0.147 0.000 0.784 66 P CB 1.035 32.667 31.700 -0.115 0.000 0.923 67 S N 0.990 116.629 115.700 -0.102 0.000 2.558 67 S HA -0.040 4.430 4.470 -0.000 0.000 0.291 67 S C 1.075 175.662 174.600 -0.021 0.000 1.306 67 S CA -0.046 58.125 58.200 -0.048 0.000 1.056 67 S CB -0.204 63.002 63.200 0.010 0.000 0.836 67 S HN 0.378 nan 8.310 nan 0.000 0.504 68 E N 2.746 122.957 120.200 0.019 0.000 2.479 68 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 68 E C 0.147 176.799 176.600 0.086 0.000 1.049 68 E CA 0.057 56.485 56.400 0.048 0.000 0.870 68 E CB 0.102 29.845 29.700 0.070 0.000 0.944 68 E HN 0.562 nan 8.360 nan 0.000 0.492 72 D N -1.016 119.292 120.400 -0.154 0.000 2.378 72 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 72 D C 1.203 177.427 176.300 -0.126 0.000 1.012 72 D CA 1.749 55.677 54.000 -0.119 0.000 0.905 72 D CB -0.071 40.664 40.800 -0.108 0.000 0.895 72 D HN 0.516 nan 8.370 nan 0.000 0.532 73 T N -4.642 109.785 114.554 -0.212 0.000 3.085 73 T HA 0.415 4.765 4.350 -0.000 0.000 0.264 73 T C 1.518 176.225 174.700 0.012 0.000 1.019 73 T CA 0.240 62.233 62.100 -0.178 0.000 0.910 73 T CB 0.750 69.324 68.868 -0.489 0.000 1.059 73 T HN 0.085 nan 8.240 nan 0.000 0.542 74 G N 1.194 109.968 108.800 -0.043 0.000 2.157 74 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 74 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 74 G C -0.189 174.604 174.900 -0.178 0.000 0.979 74 G CA -0.389 44.657 45.100 -0.090 0.000 0.650 74 G HN 0.463 nan 8.290 nan 0.000 0.529 75 F N 0.297 120.045 119.950 -0.336 0.000 2.506 75 F HA 0.659 5.186 4.527 -0.000 0.000 0.351 75 F C 0.896 176.491 175.800 -0.342 0.000 1.136 75 F CA -0.882 56.981 58.000 -0.228 0.000 1.298 75 F CB 0.197 39.124 39.000 -0.122 0.000 1.145 75 F HN 0.003 nan 8.300 nan 0.000 0.593 76 F N 0.426 120.553 119.950 0.295 0.000 2.522 76 F HA 0.442 4.969 4.527 -0.000 0.000 0.324 76 F C 0.355 176.331 175.800 0.292 0.000 1.077 76 F CA -0.831 57.282 58.000 0.188 0.000 0.944 76 F CB 1.807 40.817 39.000 0.016 0.000 1.175 76 F HN 0.434 nan 8.300 nan 0.000 0.468 77 S N 2.349 118.275 115.700 0.377 0.000 2.669 77 S HA 0.320 4.790 4.470 -0.000 0.000 0.270 77 S C 1.006 175.724 174.600 0.196 0.000 1.225 77 S CA -0.735 57.656 58.200 0.319 0.000 0.991 77 S CB 1.085 64.403 63.200 0.198 0.000 0.987 77 S HN 0.824 nan 8.310 nan 0.000 0.552 78 I N 0.688 121.396 120.570 0.230 0.000 2.454 78 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 78 I C 2.355 178.372 176.117 -0.166 0.000 1.156 78 I CA 1.358 62.632 61.300 -0.043 0.000 1.433 78 I CB -0.289 37.731 38.000 0.034 0.000 1.082 78 I HN 0.766 nan 8.210 nan 0.000 0.432 79 Q N -0.124 119.646 119.800 -0.050 0.000 2.119 79 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 79 Q C 2.281 178.200 176.000 -0.135 0.000 0.972 79 Q CA 1.644 57.407 55.803 -0.066 0.000 0.847 79 Q CB -0.050 28.692 28.738 0.007 0.000 0.903 79 Q HN 0.447 nan 8.270 nan 0.000 0.433 80 V N 1.083 120.913 119.914 -0.140 0.000 2.343 80 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 80 V C 2.132 177.973 176.094 -0.421 0.000 1.051 80 V CA 1.523 63.679 62.300 -0.239 0.000 1.036 80 V CB -0.408 31.298 31.823 -0.194 0.000 0.654 80 V HN 0.334 nan 8.190 nan 0.000 0.451 81 I N -0.028 120.238 120.570 -0.506 0.000 2.226 81 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 81 I C 2.727 178.537 176.117 -0.512 0.000 1.100 81 I CA 1.791 62.696 61.300 -0.657 0.000 1.374 81 I CB -0.384 37.066 38.000 -0.918 0.000 1.057 81 I HN 0.342 nan 8.210 nan 0.000 0.413 82 S N 0.908 116.366 115.700 -0.402 0.000 2.382 82 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 82 S C 1.859 176.315 174.600 -0.240 0.000 1.027 82 S CA 1.815 59.840 58.200 -0.291 0.000 0.991 82 S CB -0.241 62.829 63.200 -0.216 0.000 0.823 82 S HN 0.391 nan 8.310 nan 0.000 0.469 83 N N 1.074 119.621 118.700 -0.255 0.000 2.300 83 N HA 0.224 4.964 4.740 -0.000 0.000 0.179 83 N C 1.766 177.041 175.510 -0.392 0.000 1.016 83 N CA 1.062 53.983 53.050 -0.214 0.000 0.876 83 N CB -0.631 37.764 38.487 -0.152 0.000 0.979 83 N HN 0.478 nan 8.380 nan 0.000 0.432 84 A N 0.752 123.230 122.820 -0.570 0.000 1.902 84 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 84 A C 2.201 179.544 177.584 -0.400 0.000 1.181 84 A CA 0.892 52.441 52.037 -0.814 0.000 0.623 84 A CB -0.685 17.638 19.000 -1.128 0.000 0.818 84 A HN 0.245 nan 8.150 nan 0.000 0.443 85 L N -0.696 120.359 121.223 -0.279 0.000 2.201 85 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 85 L C 2.528 179.422 176.870 0.039 0.000 1.105 85 L CA 1.542 56.342 54.840 -0.067 0.000 0.775 85 L CB -0.358 41.614 42.059 -0.144 0.000 0.913 85 L HN 0.434 nan 8.230 nan 0.000 0.440 86 K N 0.011 120.402 120.400 -0.015 0.000 2.209 86 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 86 K C 2.127 178.826 176.600 0.164 0.000 1.048 86 K CA 1.150 57.474 56.287 0.062 0.000 0.940 86 K CB -0.011 32.515 32.500 0.044 0.000 0.729 86 K HN 0.057 nan 8.250 nan 0.000 0.451 87 F N -0.113 119.783 119.950 -0.090 0.000 2.120 87 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 87 F C 1.266 176.765 175.800 -0.502 0.000 1.095 87 F CA 1.017 58.819 58.000 -0.330 0.000 1.249 87 F CB -0.901 37.835 39.000 -0.439 0.000 0.995 87 F HN 0.154 nan 8.300 nan 0.000 0.480 88 W N -0.247 121.188 121.300 0.225 0.000 3.305 88 W HA 0.437 5.097 4.660 -0.000 0.000 0.392 88 W C 1.530 178.074 176.519 0.041 0.000 1.121 88 W CA 0.490 57.894 57.345 0.099 0.000 1.909 88 W CB -0.380 29.108 29.460 0.047 0.000 1.065 88 W HN 0.198 nan 8.180 nan 0.000 0.714 89 G N 1.068 109.959 108.800 0.151 0.000 2.203 89 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 89 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 89 G C -0.038 174.911 174.900 0.081 0.000 1.012 89 G CA -0.004 45.153 45.100 0.094 0.000 0.749 89 G HN 0.261 nan 8.290 nan 0.000 0.512 90 L N -0.095 121.180 121.223 0.088 0.000 2.344 90 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 90 L C 0.632 177.502 176.870 -0.001 0.000 1.035 90 L CA -0.919 53.942 54.840 0.036 0.000 0.807 90 L CB 1.399 43.475 42.059 0.028 0.000 1.237 90 L HN 0.540 nan 8.230 nan 0.000 0.442 91 E N 1.819 122.006 120.200 -0.021 0.000 2.359 91 E HA 0.656 5.005 4.350 -0.000 0.000 0.266 91 E C -1.269 175.294 176.600 -0.062 0.000 0.920 91 E CA -0.863 55.513 56.400 -0.039 0.000 0.788 91 E CB 3.102 32.793 29.700 -0.015 0.000 1.279 91 E HN 0.481 nan 8.360 nan 0.000 0.438 92 I N 1.864 122.386 120.570 -0.080 0.000 2.474 92 I HA 0.465 4.635 4.170 -0.000 0.000 0.294 92 I C -1.295 174.824 176.117 0.003 0.000 1.005 92 I CA -1.005 60.244 61.300 -0.085 0.000 1.113 92 I CB 1.056 38.916 38.000 -0.234 0.000 1.289 92 I HN 0.542 nan 8.210 nan 0.000 0.436 93 I N 5.937 126.564 120.570 0.094 0.000 2.569 93 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 93 I C -0.910 175.371 176.117 0.273 0.000 1.088 93 I CA -0.884 60.506 61.300 0.150 0.000 1.047 93 I CB 1.754 39.744 38.000 -0.016 0.000 1.237 93 I HN 0.532 nan 8.210 nan 0.000 0.421 94 H N 4.185 123.424 119.070 0.282 0.000 3.034 94 H HA -0.052 4.504 4.556 -0.000 0.000 0.324 94 H C 0.576 175.933 175.328 0.049 0.000 1.015 94 H CA 0.348 56.449 56.048 0.088 0.000 1.429 94 H CB 0.386 30.182 29.762 0.057 0.000 1.429 94 H HN 0.523 nan 8.280 nan 0.000 0.585 95 F N 2.288 122.221 119.950 -0.028 0.000 2.192 95 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 95 F C 1.339 177.217 175.800 0.130 0.000 1.079 95 F CA 1.524 59.550 58.000 0.043 0.000 1.303 95 F CB 0.069 39.070 39.000 0.001 0.000 1.024 95 F HN 0.541 nan 8.300 nan 0.000 0.494 96 N N 0.406 119.192 118.700 0.144 0.000 2.322 96 N HA -0.083 4.657 4.740 -0.000 0.000 0.194 96 N C -0.062 175.471 175.510 0.039 0.000 1.126 96 N CA 0.074 53.153 53.050 0.049 0.000 0.845 96 N CB -0.847 37.666 38.487 0.042 0.000 0.976 96 N HN 0.339 nan 8.380 nan 0.000 0.475 97 N N 2.498 121.252 118.700 0.089 0.000 2.374 97 N HA -0.053 4.686 4.740 -0.000 0.000 0.269 97 N C -1.713 173.842 175.510 0.075 0.000 1.310 97 N CA -0.819 52.283 53.050 0.087 0.000 0.877 97 N CB 1.381 39.950 38.487 0.136 0.000 1.096 97 N HN -0.017 nan 8.380 nan 0.000 0.484 98 P HA -0.109 nan 4.420 nan 0.000 0.218 98 P C 0.932 178.236 177.300 0.007 0.000 1.149 98 P CA 1.003 64.104 63.100 0.002 0.000 0.817 98 P CB 0.244 31.939 31.700 -0.007 0.000 0.785 99 E N -1.488 118.736 120.200 0.039 0.000 2.106 99 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 99 E C 1.906 178.537 176.600 0.051 0.000 0.984 99 E CA 0.750 57.173 56.400 0.038 0.000 0.806 99 E CB -0.441 29.290 29.700 0.052 0.000 0.750 99 E HN 0.177 nan 8.360 nan 0.000 0.458 100 Y N 1.237 121.517 120.300 -0.034 0.000 2.200 100 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 100 Y C 2.182 178.028 175.900 -0.091 0.000 1.137 100 Y CA 1.536 59.605 58.100 -0.051 0.000 1.163 100 Y CB -0.065 38.364 38.460 -0.052 0.000 0.988 100 Y HN 0.019 nan 8.280 nan 0.000 0.518 101 Q N 0.655 120.323 119.800 -0.221 0.000 2.291 101 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 101 Q C 1.823 177.662 176.000 -0.267 0.000 0.976 101 Q CA 1.349 56.956 55.803 -0.327 0.000 0.875 101 Q CB -0.148 28.486 28.738 -0.173 0.000 0.927 101 Q HN 0.565 nan 8.270 nan 0.000 0.450 102 K N 0.177 120.468 120.400 -0.181 0.000 2.365 102 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 102 K C 1.976 178.495 176.600 -0.135 0.000 1.042 102 K CA 0.113 56.325 56.287 -0.125 0.000 0.987 102 K CB 0.215 32.672 32.500 -0.071 0.000 0.779 102 K HN 0.227 nan 8.250 nan 0.000 0.484 103 L N 0.237 121.345 121.223 -0.191 0.000 2.275 103 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 103 L C 1.258 178.030 176.870 -0.165 0.000 1.119 103 L CA 0.942 55.684 54.840 -0.164 0.000 0.790 103 L CB -0.893 41.059 42.059 -0.179 0.000 0.919 103 L HN 0.371 nan 8.230 nan 0.000 0.443 104 G N 0.964 109.637 108.800 -0.213 0.000 2.225 104 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 104 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 104 G C 0.281 175.106 174.900 -0.124 0.000 1.024 104 G CA -0.159 44.848 45.100 -0.155 0.000 0.784 104 G HN 0.198 nan 8.290 nan 0.000 0.507 105 I N 0.922 121.385 120.570 -0.179 0.000 2.598 105 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 105 I C 0.751 176.877 176.117 0.016 0.000 1.140 105 I CA -0.949 60.314 61.300 -0.062 0.000 1.420 105 I CB 0.510 38.492 38.000 -0.029 0.000 1.387 105 I HN 0.099 nan 8.210 nan 0.000 0.553 106 D N 9.736 130.178 120.400 0.070 0.000 2.434 106 D HA 0.044 4.684 4.640 -0.000 0.000 0.252 106 D C -1.532 174.904 176.300 0.227 0.000 1.185 106 D CA -1.532 52.542 54.000 0.123 0.000 0.886 106 D CB 1.389 42.254 40.800 0.109 0.000 1.148 106 D HN 0.249 nan 8.370 nan 0.000 0.483 107 P HA -0.107 nan 4.420 nan 0.000 0.219 107 P C 1.244 178.813 177.300 0.447 0.000 1.146 107 P CA 0.842 64.222 63.100 0.466 0.000 0.808 107 P CB -0.089 31.856 31.700 0.409 0.000 0.779 108 I N -4.142 116.625 120.570 0.329 0.000 3.444 108 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 108 I C 0.877 177.341 176.117 0.579 0.000 1.302 108 I CA 1.245 62.833 61.300 0.480 0.000 1.368 108 I CB -1.335 36.867 38.000 0.338 0.000 1.048 108 I HN -0.170 nan 8.210 nan 0.000 0.487 109 N N 0.259 119.199 118.700 0.401 0.000 2.236 109 N HA 0.104 4.844 4.740 -0.000 0.000 0.196 109 N C 0.344 176.010 175.510 0.260 0.000 1.114 109 N CA -0.169 53.042 53.050 0.270 0.000 0.859 109 N CB 0.251 38.839 38.487 0.167 0.000 0.982 109 N HN 0.308 nan 8.380 nan 0.000 0.493 110 E N 0.731 121.172 120.200 0.401 0.000 2.397 110 E HA 0.146 4.496 4.350 -0.000 0.000 0.254 110 E C 0.695 177.414 176.600 0.198 0.000 1.231 110 E CA 0.205 56.757 56.400 0.253 0.000 0.954 110 E CB 0.921 30.698 29.700 0.128 0.000 1.024 110 E HN 0.182 nan 8.360 nan 0.000 0.481 111 R N -0.421 120.077 120.500 -0.003 0.000 2.279 111 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 111 R C 0.131 176.342 176.300 -0.147 0.000 0.905 111 R CA 0.276 56.279 56.100 -0.161 0.000 1.044 111 R CB 0.503 30.710 30.300 -0.155 0.000 1.056 111 R HN 0.507 nan 8.270 nan 0.000 0.535 112 S N -0.809 114.848 115.700 -0.071 0.000 2.543 112 S HA 0.524 4.994 4.470 -0.000 0.000 0.274 112 S C -1.109 173.327 174.600 -0.273 0.000 1.149 112 S CA -1.005 57.200 58.200 0.008 0.000 0.866 112 S CB 1.258 64.430 63.200 -0.047 0.000 1.111 112 S HN -0.003 nan 8.310 nan 0.000 0.457 113 F N 0.671 120.755 119.950 0.224 0.000 2.563 113 F HA 0.677 5.204 4.527 -0.000 0.000 0.316 113 F C -0.093 175.752 175.800 0.074 0.000 1.076 113 F CA -0.938 57.133 58.000 0.118 0.000 0.921 113 F CB 1.665 40.689 39.000 0.039 0.000 1.209 113 F HN 0.514 nan 8.300 nan 0.000 0.462 114 I N 2.304 123.025 120.570 0.253 0.000 2.404 114 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 114 I C -0.940 175.299 176.117 0.204 0.000 0.992 114 I CA -0.374 61.022 61.300 0.159 0.000 1.149 114 I CB 1.389 39.442 38.000 0.089 0.000 1.315 114 I HN 0.558 nan 8.210 nan 0.000 0.446 115 C N 4.350 123.588 119.300 -0.103 0.000 2.595 115 C HA 0.565 5.025 4.460 -0.000 0.000 0.338 115 C C -0.077 174.846 174.990 -0.111 0.000 1.219 115 C CA -0.651 58.226 59.018 -0.234 0.000 1.811 115 C CB 1.608 28.852 27.740 -0.827 0.000 2.313 115 C HN 0.734 nan 8.230 nan 0.000 0.499 116 N N 0.805 119.516 118.700 0.017 0.000 2.581 116 N HA 0.276 5.016 4.740 -0.000 0.000 0.279 116 N C -2.041 173.548 175.510 0.132 0.000 1.124 116 N CA -0.225 52.788 53.050 -0.062 0.000 0.833 116 N CB 0.839 39.070 38.487 -0.427 0.000 1.338 116 N HN 0.743 nan 8.380 nan 0.000 0.533 117 Y N 3.026 123.414 120.300 0.147 0.000 2.409 117 Y HA 0.377 4.927 4.550 -0.000 0.000 0.343 117 Y C 0.306 176.253 175.900 0.080 0.000 0.973 117 Y CA -0.541 57.635 58.100 0.126 0.000 1.064 117 Y CB 1.049 39.617 38.460 0.180 0.000 1.207 117 Y HN 0.525 nan 8.280 nan 0.000 0.452 118 K N 5.582 125.602 120.400 -0.634 0.000 3.278 118 K HA -0.311 4.008 4.320 -0.000 0.000 0.270 118 K C -0.421 176.062 176.600 -0.195 0.000 0.955 118 K CA 1.317 57.317 56.287 -0.478 0.000 0.723 118 K CB -0.895 31.264 32.500 -0.568 0.000 1.382 118 K HN 0.996 nan 8.250 nan 0.000 0.461 119 Q N -1.024 118.673 119.800 -0.171 0.000 2.443 119 Q HA -0.255 4.085 4.340 -0.000 0.000 0.337 119 Q C -0.573 175.299 176.000 -0.213 0.000 1.401 119 Q CA 1.302 56.995 55.803 -0.182 0.000 0.943 119 Q CB -0.995 27.736 28.738 -0.011 0.000 1.177 119 Q HN 0.611 nan 8.270 nan 0.000 0.394 120 H N -1.666 117.202 119.070 -0.337 0.000 3.083 120 H HA 0.401 4.957 4.556 -0.000 0.000 0.339 120 H C -1.495 173.791 175.328 -0.070 0.000 1.020 120 H CA -0.519 55.412 56.048 -0.194 0.000 1.360 120 H CB 0.826 30.584 29.762 -0.007 0.000 1.811 120 H HN 0.249 nan 8.280 nan 0.000 0.493 121 W N 7.412 128.522 121.300 -0.316 0.000 2.311 121 W HA 0.374 5.034 4.660 -0.000 0.000 0.310 121 W C -0.659 175.825 176.519 -0.059 0.000 1.274 121 W CA -0.557 56.691 57.345 -0.162 0.000 1.215 121 W CB 0.490 29.849 29.460 -0.168 0.000 1.227 121 W HN 0.427 nan 8.180 nan 0.000 0.523 122 F N 0.134 120.224 119.950 0.233 0.000 2.664 122 F HA 0.848 5.375 4.527 -0.000 0.000 0.317 122 F C -0.602 175.342 175.800 0.241 0.000 1.108 122 F CA -1.768 56.367 58.000 0.224 0.000 0.957 122 F CB 0.990 40.154 39.000 0.274 0.000 1.365 122 F HN -0.087 nan 8.300 nan 0.000 0.475 123 T N 2.363 117.134 114.554 0.361 0.000 2.856 123 T HA 0.680 5.030 4.350 -0.000 0.000 0.283 123 T C -0.774 174.146 174.700 0.367 0.000 1.008 123 T CA -0.409 61.846 62.100 0.258 0.000 0.997 123 T CB 1.441 70.439 68.868 0.217 0.000 0.992 123 T HN 0.567 nan 8.240 nan 0.000 0.454 124 I N 2.618 123.399 120.570 0.352 0.000 2.418 124 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 124 I C -0.011 176.441 176.117 0.557 0.000 1.008 124 I CA -0.698 60.888 61.300 0.476 0.000 1.104 124 I CB 1.671 39.928 38.000 0.429 0.000 1.264 124 I HN 0.283 nan 8.210 nan 0.000 0.438 125 R N 5.308 126.102 120.500 0.489 0.000 2.744 125 R HA 0.450 4.790 4.340 -0.000 0.000 0.279 125 R C -1.148 175.015 176.300 -0.229 0.000 0.977 125 R CA -0.913 55.235 56.100 0.080 0.000 0.906 125 R CB 2.400 32.584 30.300 -0.193 0.000 1.197 125 R HN 0.495 nan 8.270 nan 0.000 0.463 126 K N 3.615 123.536 120.400 -0.799 0.000 2.211 126 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 126 K C -1.537 174.646 176.600 -0.694 0.000 1.024 126 K CA -0.287 55.406 56.287 -0.990 0.000 0.887 126 K CB 0.651 32.261 32.500 -1.484 0.000 1.084 126 K HN 0.312 nan 8.250 nan 0.000 0.463 127 F N 3.466 123.391 119.950 -0.041 0.000 2.449 127 F HA 0.330 4.857 4.527 0.000 0.000 0.342 127 F C 1.279 177.107 175.800 0.047 0.000 1.127 127 F CA 0.209 58.223 58.000 0.024 0.000 0.975 127 F CB 1.816 40.859 39.000 0.072 0.000 1.146 127 F HN 0.947 nan 8.300 nan 0.000 0.444 128 G N 3.554 112.431 108.800 0.128 0.000 3.024 128 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.339 128 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.339 128 G C 0.779 175.605 174.900 -0.125 0.000 1.200 128 G CA 0.941 46.059 45.100 0.031 0.000 0.968 128 G HN 0.640 nan 8.290 nan 0.000 0.593 129 K N 1.116 121.337 120.400 -0.299 0.000 2.564 129 K HA 0.253 4.573 4.320 -0.000 0.000 0.201 129 K C -0.402 175.830 176.600 -0.614 0.000 1.086 129 K CA -0.197 55.816 56.287 -0.457 0.000 1.062 129 K CB 0.891 33.119 32.500 -0.454 0.000 0.849 129 K HN 0.665 nan 8.250 nan 0.000 0.529 130 H N -0.712 118.354 119.070 -0.007 0.000 2.600 130 H HA 0.208 4.764 4.556 -0.000 0.000 0.357 130 H C -1.034 174.261 175.328 -0.054 0.000 1.106 130 H CA -0.822 55.222 56.048 -0.006 0.000 1.193 130 H CB 1.055 30.844 29.762 0.046 0.000 1.594 130 H HN 0.012 nan 8.280 nan 0.000 0.526 131 W N 2.184 123.520 121.300 0.060 0.000 2.376 131 W HA 0.396 5.056 4.660 -0.000 0.000 0.322 131 W C -0.585 175.874 176.519 -0.100 0.000 1.160 131 W CA -0.300 57.102 57.345 0.096 0.000 1.218 131 W CB 0.735 30.241 29.460 0.077 0.000 1.205 131 W HN 0.351 nan 8.180 nan 0.000 0.559 132 F N 2.360 122.616 119.950 0.510 0.000 2.547 132 F HA 0.180 4.707 4.527 -0.000 0.000 0.316 132 F C 0.161 176.195 175.800 0.389 0.000 1.121 132 F CA -1.288 56.951 58.000 0.399 0.000 0.911 132 F CB 1.212 40.466 39.000 0.424 0.000 1.179 132 F HN 0.177 nan 8.300 nan 0.000 0.443 133 N N 3.308 122.274 118.700 0.443 0.000 2.452 133 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 133 N C 0.043 175.798 175.510 0.409 0.000 1.175 133 N CA 0.278 53.554 53.050 0.377 0.000 0.945 133 N CB 0.613 39.234 38.487 0.224 0.000 1.063 133 N HN 0.726 nan 8.380 nan 0.000 0.472 134 L N 1.731 123.230 121.223 0.460 0.000 2.728 134 L HA 0.187 4.527 4.340 -0.000 0.000 0.238 134 L C 0.705 177.870 176.870 0.492 0.000 1.143 134 L CA -0.413 54.727 54.840 0.500 0.000 0.937 134 L CB -0.560 41.785 42.059 0.477 0.000 1.225 134 L HN 0.561 nan 8.230 nan 0.000 0.507 135 N N 1.486 120.450 118.700 0.440 0.000 2.131 135 N HA -0.163 4.577 4.740 -0.000 0.000 0.276 135 N C 1.280 176.990 175.510 0.334 0.000 1.295 135 N CA 0.747 54.025 53.050 0.380 0.000 0.818 135 N CB 0.996 39.551 38.487 0.113 0.000 1.049 135 N HN 0.235 nan 8.380 nan 0.000 0.484 136 S N 3.501 119.362 115.700 0.268 0.000 2.507 136 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 136 S C 1.743 176.409 174.600 0.110 0.000 0.988 136 S CA 0.409 58.658 58.200 0.083 0.000 0.944 136 S CB -0.163 63.071 63.200 0.055 0.000 0.762 136 S HN 0.619 nan 8.310 nan 0.000 0.526 137 L N 0.654 121.972 121.223 0.158 0.000 2.610 137 L HA 0.312 4.652 4.340 -0.000 0.000 0.232 137 L C 0.389 177.287 176.870 0.047 0.000 1.149 137 L CA 0.091 54.966 54.840 0.058 0.000 0.872 137 L CB -0.361 41.665 42.059 -0.056 0.000 0.992 137 L HN 0.288 nan 8.230 nan 0.000 0.447 138 L N -1.623 119.671 121.223 0.118 0.000 2.375 138 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 138 L C 1.483 178.413 176.870 0.100 0.000 1.058 138 L CA -0.386 54.502 54.840 0.081 0.000 0.803 138 L CB 1.232 43.331 42.059 0.066 0.000 1.212 138 L HN -0.093 nan 8.230 nan 0.000 0.451 139 A N 1.278 124.105 122.820 0.012 0.000 1.969 139 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 139 A C 0.906 178.444 177.584 -0.077 0.000 1.169 139 A CA 1.472 53.503 52.037 -0.009 0.000 0.635 139 A CB -0.348 18.635 19.000 -0.029 0.000 0.810 139 A HN 0.876 nan 8.150 nan 0.000 0.445 140 G N -2.735 105.932 108.800 -0.222 0.000 2.548 140 G HA2 0.481 4.441 3.960 -0.000 0.000 0.301 140 G HA3 0.481 4.441 3.960 -0.000 0.000 0.301 140 G C -3.469 171.119 174.900 -0.520 0.000 1.349 140 G CA -0.903 43.861 45.100 -0.560 0.000 0.792 140 G HN -0.092 nan 8.290 nan 0.000 0.481 141 P HA 0.209 nan 4.420 nan 0.000 0.264 141 P C -0.703 176.675 177.300 0.131 0.000 1.183 141 P CA 0.564 63.613 63.100 -0.086 0.000 0.763 141 P CB 0.531 32.167 31.700 -0.106 0.000 0.807 142 E N 1.882 122.230 120.200 0.247 0.000 2.199 142 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 142 E C -0.583 176.114 176.600 0.162 0.000 0.882 142 E CA -1.180 55.330 56.400 0.183 0.000 0.759 142 E CB 1.479 31.222 29.700 0.072 0.000 1.148 142 E HN 0.267 nan 8.360 nan 0.000 0.412 143 L N 3.762 124.990 121.223 0.009 0.000 2.514 143 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 143 L C -0.755 176.040 176.870 -0.125 0.000 1.223 143 L CA 0.837 55.492 54.840 -0.308 0.000 0.864 143 L CB 0.218 42.120 42.059 -0.262 0.000 1.118 143 L HN 0.527 nan 8.230 nan 0.000 0.494 144 I N 4.136 124.645 120.570 -0.103 0.000 2.362 144 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 144 I C 0.292 176.415 176.117 0.010 0.000 0.994 144 I CA -0.608 60.689 61.300 -0.006 0.000 1.158 144 I CB 1.399 39.434 38.000 0.058 0.000 1.315 144 I HN 0.606 nan 8.210 nan 0.000 0.451 145 S N 4.688 120.383 115.700 -0.009 0.000 2.702 145 S HA -0.127 4.343 4.470 -0.000 0.000 0.314 145 S C 1.213 175.835 174.600 0.036 0.000 1.244 145 S CA 0.032 58.238 58.200 0.010 0.000 1.058 145 S CB 0.203 63.401 63.200 -0.004 0.000 0.783 145 S HN 0.687 nan 8.310 nan 0.000 0.503 146 D N 2.369 122.816 120.400 0.079 0.000 2.263 146 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 146 D C 1.782 178.118 176.300 0.061 0.000 0.971 146 D CA 1.602 55.672 54.000 0.117 0.000 0.867 146 D CB 0.192 41.079 40.800 0.146 0.000 0.929 146 D HN 0.740 nan 8.370 nan 0.000 0.492 147 T N -2.860 111.717 114.554 0.038 0.000 3.065 147 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 147 T C 2.196 176.901 174.700 0.008 0.000 1.099 147 T CA -0.008 62.107 62.100 0.025 0.000 1.063 147 T CB -0.306 68.577 68.868 0.025 0.000 0.948 147 T HN 0.079 nan 8.240 nan 0.000 0.506 148 C N 0.542 119.839 119.300 -0.005 0.000 2.485 148 C HA 0.380 4.840 4.460 -0.000 0.000 0.278 148 C C 2.401 177.372 174.990 -0.031 0.000 1.356 148 C CA -0.057 58.950 59.018 -0.019 0.000 1.747 148 C CB -1.158 26.559 27.740 -0.038 0.000 2.001 148 C HN 0.630 nan 8.230 nan 0.000 0.501 149 L N 1.438 122.616 121.223 -0.076 0.000 2.095 149 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 149 L C 2.554 179.370 176.870 -0.089 0.000 1.080 149 L CA 2.021 56.770 54.840 -0.152 0.000 0.759 149 L CB -0.650 41.200 42.059 -0.349 0.000 0.914 149 L HN 0.233 nan 8.230 nan 0.000 0.439 150 A N 0.176 122.964 122.820 -0.054 0.000 1.841 150 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 150 A C 1.751 179.330 177.584 -0.009 0.000 1.199 150 A CA 2.021 54.047 52.037 -0.018 0.000 0.621 150 A CB -0.897 18.112 19.000 0.015 0.000 0.835 150 A HN 0.595 nan 8.150 nan 0.000 0.445 151 N N -1.297 117.408 118.700 0.009 0.000 2.485 151 N HA 0.081 4.821 4.740 -0.000 0.000 0.199 151 N C 0.547 176.081 175.510 0.040 0.000 1.236 151 N CA 0.404 53.461 53.050 0.011 0.000 0.852 151 N CB -0.149 38.347 38.487 0.015 0.000 1.018 151 N HN 0.656 nan 8.380 nan 0.000 0.457 152 F N -0.118 119.758 119.950 -0.124 0.000 2.553 152 F HA 0.284 4.811 4.527 -0.000 0.000 0.282 152 F C 1.390 177.076 175.800 -0.190 0.000 1.089 152 F CA 0.073 57.984 58.000 -0.149 0.000 1.411 152 F CB 0.183 39.066 39.000 -0.194 0.000 1.125 152 F HN -0.122 nan 8.300 nan 0.000 0.610 153 L N 0.538 121.583 121.223 -0.297 0.000 2.610 153 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 153 L C 2.084 178.843 176.870 -0.186 0.000 1.149 153 L CA 0.700 55.264 54.840 -0.459 0.000 0.872 153 L CB -0.633 41.193 42.059 -0.389 0.000 0.992 153 L HN 0.336 nan 8.230 nan 0.000 0.447 154 A N -0.049 122.683 122.820 -0.147 0.000 1.973 154 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 154 A C 2.296 179.816 177.584 -0.105 0.000 1.200 154 A CA 0.180 52.181 52.037 -0.060 0.000 0.707 154 A CB -0.006 18.975 19.000 -0.031 0.000 0.862 154 A HN 0.243 nan 8.150 nan 0.000 0.461 155 R N -0.629 119.762 120.500 -0.181 0.000 2.153 155 R HA 0.157 4.497 4.340 -0.000 0.000 0.218 155 R C 1.814 177.968 176.300 -0.242 0.000 1.072 155 R CA 0.852 56.850 56.100 -0.170 0.000 0.990 155 R CB -0.311 29.910 30.300 -0.131 0.000 0.889 155 R HN 0.485 nan 8.270 nan 0.000 0.452 156 L N 1.068 122.040 121.223 -0.417 0.000 2.465 156 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 156 L C 1.869 178.613 176.870 -0.211 0.000 1.145 156 L CA 0.953 55.529 54.840 -0.440 0.000 0.834 156 L CB 0.007 41.612 42.059 -0.756 0.000 0.944 156 L HN 0.222 nan 8.230 nan 0.000 0.451 157 Q N -0.673 119.081 119.800 -0.076 0.000 2.364 157 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 157 Q C 0.924 176.881 176.000 -0.071 0.000 0.970 157 Q CA 0.921 56.729 55.803 0.009 0.000 0.888 157 Q CB 0.227 28.982 28.738 0.028 0.000 0.951 157 Q HN 0.453 nan 8.270 nan 0.000 0.469 158 Q N -0.480 119.242 119.800 -0.130 0.000 2.157 158 Q HA 0.155 4.495 4.340 -0.000 0.000 0.229 158 Q C -0.996 174.872 176.000 -0.219 0.000 0.827 158 Q CA 0.087 55.809 55.803 -0.134 0.000 1.055 158 Q CB 0.941 29.622 28.738 -0.095 0.000 1.157 158 Q HN 0.025 nan 8.270 nan 0.000 0.482 159 Q N -1.409 118.175 119.800 -0.360 0.000 2.379 159 Q HA 0.583 4.923 4.340 -0.000 0.000 0.278 159 Q C -0.746 174.879 176.000 -0.625 0.000 1.068 159 Q CA -0.306 55.103 55.803 -0.658 0.000 0.816 159 Q CB 1.753 29.689 28.738 -1.337 0.000 1.387 159 Q HN 0.065 nan 8.270 nan 0.000 0.413 160 A N 1.455 123.974 122.820 -0.500 0.000 2.370 160 A HA 0.210 4.530 4.320 -0.000 0.000 0.238 160 A C -0.321 177.202 177.584 -0.100 0.000 1.289 160 A CA -0.069 51.835 52.037 -0.223 0.000 0.885 160 A CB -0.331 18.616 19.000 -0.089 0.000 0.961 160 A HN 0.479 nan 8.150 nan 0.000 0.499 161 Y N -0.025 120.274 120.300 -0.001 0.000 2.709 161 Y HA 0.096 4.646 4.550 -0.000 0.000 0.348 161 Y C 1.036 176.919 175.900 -0.028 0.000 1.267 161 Y CA -0.445 57.670 58.100 0.025 0.000 1.486 161 Y CB 0.019 38.489 38.460 0.016 0.000 1.356 161 Y HN 0.109 nan 8.280 nan 0.000 0.639 162 S N 1.532 117.329 115.700 0.162 0.000 2.835 162 S HA 0.429 4.899 4.470 -0.000 0.000 0.286 162 S C -0.605 173.891 174.600 -0.173 0.000 1.194 162 S CA -0.593 57.577 58.200 -0.049 0.000 1.031 162 S CB -0.450 62.810 63.200 0.101 0.000 1.216 162 S HN 0.367 nan 8.310 nan 0.000 0.502 163 V N 4.494 124.208 119.914 -0.334 0.000 2.448 163 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 163 V C -0.814 175.062 176.094 -0.363 0.000 1.025 163 V CA -0.645 61.514 62.300 -0.235 0.000 0.859 163 V CB 1.221 32.923 31.823 -0.200 0.000 0.988 163 V HN 0.657 nan 8.190 nan 0.000 0.431 164 F N 3.357 123.402 119.950 0.160 0.000 2.495 164 F HA 0.617 5.144 4.527 -0.000 0.000 0.327 164 F C 0.078 176.014 175.800 0.227 0.000 1.103 164 F CA -0.902 57.181 58.000 0.138 0.000 0.949 164 F CB 2.016 41.020 39.000 0.005 0.000 1.142 164 F HN 0.297 nan 8.300 nan 0.000 0.457 165 V N 4.464 124.555 119.914 0.295 0.000 2.539 165 V HA 0.596 4.716 4.120 -0.000 0.000 0.292 165 V C -0.873 175.180 176.094 -0.068 0.000 1.045 165 V CA -0.509 61.809 62.300 0.030 0.000 0.945 165 V CB 1.700 33.423 31.823 -0.167 0.000 0.993 165 V HN 0.526 nan 8.190 nan 0.000 0.464 166 V N 7.847 127.677 119.914 -0.141 0.000 2.350 166 V HA 0.542 4.662 4.120 -0.000 0.000 0.276 166 V C 0.014 176.048 176.094 -0.100 0.000 1.028 166 V CA -0.799 61.438 62.300 -0.104 0.000 0.860 166 V CB 1.251 33.013 31.823 -0.101 0.000 0.990 166 V HN 0.796 nan 8.190 nan 0.000 0.453 167 K N 3.222 123.583 120.400 -0.066 0.000 2.164 167 K HA 0.869 5.189 4.320 -0.000 0.000 0.258 167 K C 0.297 176.887 176.600 -0.017 0.000 0.951 167 K CA -0.090 56.176 56.287 -0.035 0.000 0.844 167 K CB 1.892 34.384 32.500 -0.013 0.000 1.099 167 K HN 1.065 nan 8.250 nan 0.000 0.435 168 G N 1.818 110.614 108.800 -0.006 0.000 2.459 168 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.685 168 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.685 168 G C -1.650 173.248 174.900 -0.004 0.000 1.303 168 G CA -1.043 44.060 45.100 0.006 0.000 0.907 168 G HN 0.457 nan 8.290 nan 0.000 0.632 169 D N 1.050 121.455 120.400 0.009 0.000 2.339 169 D HA 0.352 4.992 4.640 -0.000 0.000 0.256 169 D C 1.245 177.540 176.300 -0.008 0.000 1.214 169 D CA 0.152 54.151 54.000 -0.002 0.000 0.877 169 D CB 1.119 41.926 40.800 0.013 0.000 1.111 169 D HN 0.458 nan 8.370 nan 0.000 0.478 170 L N 3.763 124.956 121.223 -0.050 0.000 2.483 170 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 170 L C -1.687 175.132 176.870 -0.085 0.000 1.220 170 L CA -1.348 53.436 54.840 -0.093 0.000 0.833 170 L CB -0.470 41.510 42.059 -0.132 0.000 1.102 170 L HN 0.167 nan 8.230 nan 0.000 0.490 171 P HA 0.091 nan 4.420 nan 0.000 0.272 171 P C -1.065 176.192 177.300 -0.072 0.000 1.230 171 P CA -0.528 62.507 63.100 -0.108 0.000 0.788 171 P CB 0.321 31.876 31.700 -0.242 0.000 0.949 172 D N 0.059 120.444 120.400 -0.024 0.000 2.443 172 D HA 0.148 4.788 4.640 -0.000 0.000 0.234 172 D C 0.292 176.593 176.300 0.002 0.000 1.172 172 D CA 0.495 54.493 54.000 -0.004 0.000 0.878 172 D CB 0.023 40.829 40.800 0.011 0.000 1.204 172 D HN 0.558 nan 8.370 nan 0.000 0.453 173 C N -0.566 118.752 119.300 0.029 0.000 3.321 173 C HA 0.354 4.814 4.460 -0.000 0.000 0.329 173 C C 1.283 176.325 174.990 0.087 0.000 1.394 173 C CA -0.758 58.294 59.018 0.057 0.000 1.291 173 C CB 1.474 29.259 27.740 0.076 0.000 1.606 173 C HN 0.573 nan 8.230 nan 0.000 0.463 174 E N 0.927 121.196 120.200 0.115 0.000 2.051 174 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 174 E C 2.283 178.960 176.600 0.128 0.000 0.991 174 E CA 1.863 58.356 56.400 0.156 0.000 0.799 174 E CB -0.531 29.317 29.700 0.248 0.000 0.748 174 E HN 0.866 nan 8.360 nan 0.000 0.449 175 A N 2.232 125.133 122.820 0.135 0.000 1.865 175 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 175 A C 1.862 179.506 177.584 0.101 0.000 1.191 175 A CA 1.972 54.045 52.037 0.060 0.000 0.623 175 A CB -0.522 18.442 19.000 -0.058 0.000 0.826 175 A HN 0.081 nan 8.150 nan 0.000 0.444 176 D N -0.963 119.538 120.400 0.168 0.000 2.123 176 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 176 D C 2.023 178.344 176.300 0.035 0.000 0.992 176 D CA 1.687 55.748 54.000 0.103 0.000 0.833 176 D CB -0.392 40.446 40.800 0.063 0.000 0.954 176 D HN 0.721 nan 8.370 nan 0.000 0.455 177 Q N -0.320 119.494 119.800 0.023 0.000 2.230 177 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 177 Q C 2.055 178.026 176.000 -0.048 0.000 0.963 177 Q CA 0.364 56.165 55.803 -0.003 0.000 0.866 177 Q CB 0.003 28.750 28.738 0.014 0.000 0.931 177 Q HN 0.156 nan 8.270 nan 0.000 0.452 178 L N 0.185 121.345 121.223 -0.106 0.000 2.056 178 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 178 L C 1.552 178.339 176.870 -0.138 0.000 1.078 178 L CA 1.721 56.425 54.840 -0.226 0.000 0.749 178 L CB -0.149 41.614 42.059 -0.494 0.000 0.901 178 L HN 0.270 nan 8.230 nan 0.000 0.433 179 L N -0.012 121.169 121.223 -0.071 0.000 2.592 179 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 179 L C 0.753 177.618 176.870 -0.009 0.000 1.127 179 L CA -0.266 54.562 54.840 -0.020 0.000 0.884 179 L CB -0.585 41.498 42.059 0.039 0.000 1.065 179 L HN 0.422 nan 8.230 nan 0.000 0.457 180 Q N 0.016 119.807 119.800 -0.016 0.000 2.373 180 Q HA 0.129 4.469 4.340 -0.000 0.000 0.255 180 Q C 0.581 176.574 176.000 -0.012 0.000 0.980 180 Q CA -0.159 55.637 55.803 -0.011 0.000 0.882 180 Q CB 1.457 30.189 28.738 -0.009 0.000 1.249 180 Q HN 0.025 nan 8.270 nan 0.000 0.438 181 I N 1.600 122.165 120.570 -0.009 0.000 2.729 181 I HA 0.205 4.375 4.170 -0.000 0.000 0.256 181 I C 1.286 177.400 176.117 -0.005 0.000 1.115 181 I CA 0.122 61.417 61.300 -0.007 0.000 1.446 181 I CB -0.995 37.002 38.000 -0.005 0.000 1.176 181 I HN 0.918 nan 8.210 nan 0.000 0.446 182 I N 0.000 120.567 120.570 -0.004 0.000 2.984 182 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 182 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 182 I CB 0.000 37.998 38.000 -0.002 0.000 1.214 182 I HN 0.000 nan 8.210 nan 0.000 0.494