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 3hh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE LAWLISEFAS VGDVTVRALR YYDKINLLKP SDYTEGGHRL YTKDDLYVLQ DATA SEQUENCE QIQSFKHLGF SLGEIQNIIL QRDIETEVFL RQXHFQREVL LAEQERIAKV DATA SEQUENCE LSHXDEXTKK FQKEERVNVA LFSSFLQTFI W 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.633 176.870 -0.395 0.000 1.165 1 L CA 0.000 54.708 54.840 -0.220 0.000 0.813 1 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 2 A N 0.144 122.776 122.820 -0.314 0.000 2.346 2 A HA 0.563 4.461 4.320 -0.703 0.000 0.255 2 A C -0.622 176.794 177.584 -0.280 0.000 1.113 2 A CA 0.126 51.950 52.037 -0.356 0.000 0.798 2 A CB 0.262 19.147 19.000 -0.191 0.000 1.073 2 A HN 0.444 nan 8.150 nan 0.000 0.502 3 W N -0.132 121.198 121.300 0.050 0.000 2.570 3 W HA 0.512 4.751 4.660 -0.703 0.000 0.337 3 W C -0.340 176.248 176.519 0.116 0.000 1.067 3 W CA -0.678 56.729 57.345 0.104 0.000 1.229 3 W CB 1.022 30.605 29.460 0.205 0.000 1.355 3 W HN 0.508 nan 8.180 nan 0.000 0.555 4 L N 2.627 124.064 121.223 0.358 0.000 2.466 4 L HA 0.055 3.973 4.340 -0.703 0.000 0.257 4 L C 1.833 178.886 176.870 0.305 0.000 1.189 4 L CA -0.510 54.473 54.840 0.239 0.000 0.813 4 L CB 0.302 42.455 42.059 0.155 0.000 1.118 4 L HN 0.373 nan 8.230 nan 0.000 0.471 5 I N 0.911 121.645 120.570 0.274 0.000 2.151 5 I HA -0.326 3.422 4.170 -0.703 0.000 0.243 5 I C 2.553 178.777 176.117 0.178 0.000 1.080 5 I CA 2.245 63.723 61.300 0.297 0.000 1.339 5 I CB -0.106 38.042 38.000 0.248 0.000 1.039 5 I HN 0.858 nan 8.210 nan 0.000 0.409 6 S N -0.409 115.365 115.700 0.123 0.000 2.382 6 S HA -0.221 3.827 4.470 -0.703 0.000 0.228 6 S C 1.891 176.508 174.600 0.028 0.000 1.027 6 S CA 1.415 59.651 58.200 0.060 0.000 0.991 6 S CB -0.852 62.377 63.200 0.049 0.000 0.823 6 S HN 0.659 nan 8.310 nan 0.000 0.469 7 E N 0.240 120.483 120.200 0.072 0.000 2.028 7 E HA -0.053 3.875 4.350 -0.703 0.000 0.191 7 E C 1.781 178.279 176.600 -0.169 0.000 0.988 7 E CA 1.167 57.568 56.400 0.001 0.000 0.799 7 E CB -0.327 29.471 29.700 0.164 0.000 0.755 7 E HN 0.565 nan 8.360 nan 0.000 0.447 8 F N 1.659 121.451 119.950 -0.263 0.000 2.126 8 F HA -0.241 3.864 4.527 -0.703 0.000 0.299 8 F C 2.213 177.775 175.800 -0.397 0.000 1.096 8 F CA 1.388 59.119 58.000 -0.449 0.000 1.255 8 F CB -0.482 38.260 39.000 -0.429 0.000 0.997 8 F HN -0.050 nan 8.300 nan 0.000 0.479 9 A N -1.096 121.610 122.820 -0.191 0.000 1.865 9 A HA -0.247 3.651 4.320 -0.703 0.000 0.217 9 A C 2.412 179.839 177.584 -0.261 0.000 1.191 9 A CA 2.181 54.088 52.037 -0.217 0.000 0.623 9 A CB -1.531 17.412 19.000 -0.095 0.000 0.826 9 A HN 0.430 nan 8.150 nan 0.000 0.444 10 S N -0.818 114.749 115.700 -0.221 0.000 2.356 10 S HA -0.134 3.914 4.470 -0.703 0.000 0.223 10 S C 1.943 176.369 174.600 -0.290 0.000 1.032 10 S CA 1.650 59.726 58.200 -0.206 0.000 1.005 10 S CB -0.582 62.526 63.200 -0.153 0.000 0.867 10 S HN 0.309 nan 8.310 nan 0.000 0.449 11 V N 1.086 120.740 119.914 -0.434 0.000 2.255 11 V HA -0.101 3.597 4.120 -0.703 0.000 0.247 11 V C 2.539 178.336 176.094 -0.495 0.000 1.051 11 V CA 2.022 64.003 62.300 -0.531 0.000 1.018 11 V CB -1.302 29.978 31.823 -0.905 0.000 0.641 11 V HN 0.641 nan 8.190 nan 0.000 0.445 12 G N -1.444 106.976 108.800 -0.633 0.000 3.141 12 G HA2 0.062 3.599 3.960 -0.703 0.000 0.218 12 G HA3 0.062 3.599 3.960 -0.703 0.000 0.218 12 G C 0.332 175.038 174.900 -0.323 0.000 1.170 12 G CA 0.578 45.369 45.100 -0.514 0.000 0.769 12 G HN 0.611 nan 8.290 nan 0.000 0.546 13 D N -0.677 119.556 120.400 -0.278 0.000 2.737 13 D HA -0.171 4.047 4.640 -0.703 0.000 0.238 13 D C -0.277 175.937 176.300 -0.144 0.000 1.157 13 D CA 0.437 54.330 54.000 -0.178 0.000 0.694 13 D CB -1.203 39.518 40.800 -0.132 0.000 1.021 13 D HN 0.166 nan 8.370 nan 0.000 0.420 14 V N 0.613 120.426 119.914 -0.168 0.000 2.823 14 V HA 0.626 4.324 4.120 -0.703 0.000 0.312 14 V C 0.960 176.988 176.094 -0.110 0.000 1.072 14 V CA -0.324 61.904 62.300 -0.120 0.000 0.937 14 V CB 2.098 33.852 31.823 -0.116 0.000 1.013 14 V HN 0.396 nan 8.190 nan 0.000 0.430 15 T N 0.604 115.104 114.554 -0.091 0.000 2.868 15 T HA 0.325 4.253 4.350 -0.703 0.000 0.292 15 T C 1.152 175.817 174.700 -0.059 0.000 1.028 15 T CA -0.347 61.710 62.100 -0.072 0.000 1.059 15 T CB 1.362 70.190 68.868 -0.067 0.000 0.991 15 T HN 0.251 nan 8.240 nan 0.000 0.531 16 V N 1.795 121.692 119.914 -0.028 0.000 2.343 16 V HA -0.145 3.553 4.120 -0.703 0.000 0.247 16 V C 2.985 179.087 176.094 0.013 0.000 1.051 16 V CA 2.251 64.557 62.300 0.011 0.000 1.036 16 V CB -1.059 30.782 31.823 0.029 0.000 0.654 16 V HN 0.994 nan 8.190 nan 0.000 0.451 17 R N 0.958 121.453 120.500 -0.009 0.000 2.096 17 R HA -0.204 3.714 4.340 -0.703 0.000 0.240 17 R C 2.186 178.470 176.300 -0.027 0.000 1.139 17 R CA 2.063 58.157 56.100 -0.010 0.000 0.952 17 R CB -0.553 29.727 30.300 -0.034 0.000 0.854 17 R HN 0.434 nan 8.270 nan 0.000 0.436 18 A N 1.059 123.817 122.820 -0.104 0.000 1.972 18 A HA -0.057 3.841 4.320 -0.703 0.000 0.219 18 A C 2.226 179.630 177.584 -0.301 0.000 1.169 18 A CA 1.103 52.989 52.037 -0.251 0.000 0.635 18 A CB -0.361 18.445 19.000 -0.324 0.000 0.810 18 A HN 0.389 nan 8.150 nan 0.000 0.446 19 L N -1.015 120.156 121.223 -0.087 0.000 2.072 19 L HA -0.125 3.793 4.340 -0.703 0.000 0.205 19 L C 2.794 179.762 176.870 0.164 0.000 1.079 19 L CA 0.775 55.661 54.840 0.078 0.000 0.752 19 L CB -0.422 41.715 42.059 0.130 0.000 0.906 19 L HN 0.302 nan 8.230 nan 0.000 0.436 20 R N -0.639 119.941 120.500 0.132 0.000 2.081 20 R HA -0.213 3.705 4.340 -0.703 0.000 0.235 20 R C 2.141 178.535 176.300 0.157 0.000 1.131 20 R CA 1.486 57.672 56.100 0.143 0.000 0.960 20 R CB -1.047 29.322 30.300 0.114 0.000 0.856 20 R HN 0.319 nan 8.270 nan 0.000 0.436 21 Y N 1.130 121.435 120.300 0.008 0.000 2.089 21 Y HA -0.281 3.847 4.550 -0.703 0.000 0.282 21 Y C 2.141 178.133 175.900 0.153 0.000 1.139 21 Y CA 1.379 59.495 58.100 0.025 0.000 1.123 21 Y CB -0.661 37.757 38.460 -0.070 0.000 0.980 21 Y HN -0.061 nan 8.280 nan 0.000 0.493 22 Y N 0.355 120.661 120.300 0.009 0.000 2.207 22 Y HA -0.200 3.928 4.550 -0.704 0.000 0.287 22 Y C 2.484 178.360 175.900 -0.040 0.000 1.156 22 Y CA 1.433 59.493 58.100 -0.067 0.000 1.182 22 Y CB -1.216 37.299 38.460 0.092 0.000 0.979 22 Y HN 0.302 nan 8.280 nan 0.000 0.521 23 D N 0.053 120.573 120.400 0.200 0.000 2.149 23 D HA -0.142 4.076 4.640 -0.703 0.000 0.201 23 D C 2.139 178.472 176.300 0.055 0.000 0.972 23 D CA 1.142 55.222 54.000 0.134 0.000 0.835 23 D CB -0.055 40.835 40.800 0.150 0.000 0.966 23 D HN 0.266 nan 8.370 nan 0.000 0.476 24 K N 0.173 120.588 120.400 0.025 0.000 2.057 24 K HA -0.058 3.840 4.320 -0.703 0.000 0.206 24 K C 2.053 178.622 176.600 -0.052 0.000 1.050 24 K CA 1.234 57.518 56.287 -0.005 0.000 0.935 24 K CB -0.213 32.297 32.500 0.016 0.000 0.715 24 K HN 0.353 nan 8.250 nan 0.000 0.439 25 I N -1.815 118.670 120.570 -0.142 0.000 3.735 25 I HA 0.055 3.803 4.170 -0.703 0.000 0.310 25 I C 0.056 176.132 176.117 -0.068 0.000 1.270 25 I CA 0.263 61.483 61.300 -0.133 0.000 1.207 25 I CB -0.511 37.338 38.000 -0.251 0.000 1.013 25 I HN 0.302 nan 8.210 nan 0.000 0.452 26 N N 1.018 119.699 118.700 -0.033 0.000 2.754 26 N HA -0.215 4.103 4.740 -0.703 0.000 0.248 26 N C 0.728 176.231 175.510 -0.012 0.000 1.093 26 N CA 0.559 53.605 53.050 -0.007 0.000 0.699 26 N CB -0.578 37.904 38.487 -0.007 0.000 1.016 26 N HN 0.556 nan 8.380 nan 0.000 0.552 27 L N 0.210 121.422 121.223 -0.019 0.000 2.416 27 L HA 0.403 4.321 4.340 -0.703 0.000 0.216 27 L C -0.009 176.850 176.870 -0.019 0.000 1.098 27 L CA 1.093 55.900 54.840 -0.056 0.000 0.840 27 L CB 0.408 42.375 42.059 -0.154 0.000 0.981 27 L HN 0.333 nan 8.230 nan 0.000 0.462 28 L N 0.938 122.203 121.223 0.069 0.000 2.753 28 L HA 0.406 4.324 4.340 -0.703 0.000 0.259 28 L C -1.634 175.348 176.870 0.185 0.000 0.958 28 L CA -0.351 54.575 54.840 0.145 0.000 0.955 28 L CB 1.001 43.194 42.059 0.222 0.000 1.317 28 L HN -0.097 nan 8.230 nan 0.000 0.436 29 K N 5.849 126.309 120.400 0.100 0.000 2.221 29 K HA 0.639 4.537 4.320 -0.703 0.000 0.258 29 K C -2.691 173.837 176.600 -0.121 0.000 0.944 29 K CA -1.758 54.541 56.287 0.020 0.000 0.823 29 K CB 1.897 34.401 32.500 0.008 0.000 1.113 29 K HN 0.374 nan 8.250 nan 0.000 0.431 30 P HA 0.050 nan 4.420 nan 0.000 0.268 30 P C 0.077 177.078 177.300 -0.499 0.000 1.205 30 P CA 0.077 62.699 63.100 -0.797 0.000 0.771 30 P CB 0.866 31.741 31.700 -1.374 0.000 0.858 31 S N 0.808 116.250 115.700 -0.429 0.000 2.406 31 S HA -0.020 4.028 4.470 -0.703 0.000 0.224 31 S C 0.607 174.767 174.600 -0.734 0.000 1.030 31 S CA 0.770 58.718 58.200 -0.420 0.000 0.958 31 S CB -0.279 62.790 63.200 -0.219 0.000 0.811 31 S HN 0.569 nan 8.310 nan 0.000 0.489 32 D N -0.100 119.915 120.400 -0.642 0.000 2.377 32 D HA 0.481 4.699 4.640 -0.703 0.000 0.245 32 D C -0.934 174.876 176.300 -0.817 0.000 1.196 32 D CA 0.284 53.919 54.000 -0.608 0.000 0.962 32 D CB 0.409 41.026 40.800 -0.304 0.000 1.127 32 D HN 0.144 nan 8.370 nan 0.000 0.471 33 Y N -1.541 118.727 120.300 -0.053 0.000 2.480 33 Y HA 0.231 4.359 4.550 -0.703 0.000 0.329 33 Y C 0.873 176.768 175.900 -0.008 0.000 1.127 33 Y CA -0.852 57.231 58.100 -0.029 0.000 1.037 33 Y CB 1.190 39.629 38.460 -0.036 0.000 1.320 33 Y HN 0.339 nan 8.280 nan 0.000 0.446 34 T N -1.022 113.638 114.554 0.178 0.000 3.178 34 T HA 0.615 4.543 4.350 -0.703 0.000 0.184 34 T C -0.189 174.575 174.700 0.106 0.000 0.752 34 T CA 0.229 62.401 62.100 0.119 0.000 2.066 34 T CB 0.329 69.271 68.868 0.123 0.000 2.261 34 T HN 0.488 nan 8.240 nan 0.000 0.422 35 E N -0.746 119.519 120.200 0.109 0.000 2.456 35 E HA 0.573 4.501 4.350 -0.703 0.000 0.276 35 E C 0.237 176.860 176.600 0.039 0.000 0.981 35 E CA -0.526 55.907 56.400 0.055 0.000 0.814 35 E CB 0.621 30.348 29.700 0.046 0.000 1.382 35 E HN 0.802 nan 8.360 nan 0.000 0.459 36 G N 0.392 109.179 108.800 -0.022 0.000 2.361 36 G HA2 -0.009 3.529 3.960 -0.703 0.000 0.294 36 G HA3 -0.009 3.529 3.960 -0.703 0.000 0.294 36 G C 0.873 175.633 174.900 -0.233 0.000 1.004 36 G CA 1.170 46.215 45.100 -0.091 0.000 0.870 36 G HN 1.364 nan 8.290 nan 0.000 0.510 37 G N -0.814 107.900 108.800 -0.144 0.000 2.512 37 G HA2 0.163 3.701 3.960 -0.703 0.000 0.254 37 G HA3 0.163 3.701 3.960 -0.703 0.000 0.254 37 G C 0.052 174.918 174.900 -0.057 0.000 1.199 37 G CA 0.497 45.511 45.100 -0.143 0.000 0.941 37 G HN 2.439 nan 8.290 nan 0.000 0.569 38 H N -0.462 118.641 119.070 0.054 0.000 4.751 38 H HA -0.056 4.078 4.556 -0.704 0.000 0.356 38 H C 1.643 176.983 175.328 0.020 0.000 0.781 38 H CA 0.651 56.722 56.048 0.038 0.000 0.889 38 H CB -0.597 29.182 29.762 0.028 0.000 1.382 38 H HN 0.803 nan 8.280 nan 0.000 0.349 39 R N 2.091 122.661 120.500 0.117 0.000 2.309 39 R HA 0.027 3.945 4.340 -0.703 0.000 0.159 39 R C 0.474 176.663 176.300 -0.185 0.000 0.734 39 R CA 1.030 57.088 56.100 -0.069 0.000 1.244 39 R CB -0.399 29.870 30.300 -0.051 0.000 0.574 39 R HN 0.654 nan 8.270 nan 0.000 0.582 40 L N 0.065 121.186 121.223 -0.170 0.000 2.626 40 L HA -0.205 3.713 4.340 -0.703 0.000 0.571 40 L C -1.072 175.603 176.870 -0.325 0.000 1.001 40 L CA -0.012 54.741 54.840 -0.146 0.000 1.280 40 L CB -1.287 40.701 42.059 -0.118 0.000 1.779 40 L HN 0.427 nan 8.230 nan 0.000 0.887 41 Y N 1.466 121.659 120.300 -0.179 0.000 2.376 41 Y HA 0.629 4.757 4.550 -0.703 0.000 0.325 41 Y C 1.137 176.949 175.900 -0.147 0.000 1.199 41 Y CA 0.392 58.296 58.100 -0.327 0.000 1.206 41 Y CB 1.844 39.737 38.460 -0.944 0.000 1.229 41 Y HN 0.617 nan 8.280 nan 0.000 0.480 42 T N -2.395 112.167 114.554 0.014 0.000 2.905 42 T HA 0.311 4.239 4.350 -0.703 0.000 0.283 42 T C 0.801 175.558 174.700 0.094 0.000 1.031 42 T CA -0.993 61.071 62.100 -0.060 0.000 1.002 42 T CB 1.602 70.411 68.868 -0.099 0.000 1.200 42 T HN 0.659 nan 8.240 nan 0.000 0.560 43 K N -0.276 120.086 120.400 -0.064 0.000 2.283 43 K HA -0.097 3.801 4.320 -0.703 0.000 0.202 43 K C 1.348 177.802 176.600 -0.243 0.000 1.048 43 K CA 1.216 57.474 56.287 -0.047 0.000 0.948 43 K CB -0.142 32.313 32.500 -0.074 0.000 0.742 43 K HN 0.522 nan 8.250 nan 0.000 0.458 44 D N 0.950 121.349 120.400 -0.001 0.000 2.183 44 D HA -0.118 4.100 4.640 -0.703 0.000 0.203 44 D C 1.231 177.611 176.300 0.134 0.000 0.969 44 D CA 0.872 54.964 54.000 0.154 0.000 0.842 44 D CB 0.036 40.938 40.800 0.169 0.000 0.957 44 D HN 0.222 nan 8.370 nan 0.000 0.484 45 D N 0.575 121.059 120.400 0.140 0.000 2.144 45 D HA -0.125 4.093 4.640 -0.703 0.000 0.199 45 D C 2.188 178.713 176.300 0.375 0.000 0.984 45 D CA 0.253 54.396 54.000 0.239 0.000 0.834 45 D CB -0.160 40.759 40.800 0.198 0.000 0.955 45 D HN 0.161 nan 8.370 nan 0.000 0.465 46 L N 0.383 121.809 121.223 0.338 0.000 2.046 46 L HA -0.205 3.713 4.340 -0.703 0.000 0.208 46 L C 2.015 178.899 176.870 0.023 0.000 1.077 46 L CA 1.567 56.504 54.840 0.161 0.000 0.747 46 L CB -0.798 41.270 42.059 0.014 0.000 0.896 46 L HN -0.021 nan 8.230 nan 0.000 0.432 47 Y N -1.138 119.271 120.300 0.182 0.000 2.181 47 Y HA -0.176 3.952 4.550 -0.704 0.000 0.288 47 Y C 2.614 178.580 175.900 0.109 0.000 1.146 47 Y CA 1.382 59.550 58.100 0.113 0.000 1.164 47 Y CB -1.350 37.169 38.460 0.098 0.000 0.982 47 Y HN -0.007 nan 8.280 nan 0.000 0.515 48 V N -0.335 119.739 119.914 0.266 0.000 2.427 48 V HA -0.241 3.457 4.120 -0.703 0.000 0.248 48 V C 2.330 178.524 176.094 0.166 0.000 1.051 48 V CA 1.385 63.803 62.300 0.197 0.000 1.048 48 V CB -0.843 31.082 31.823 0.170 0.000 0.666 48 V HN 0.322 nan 8.190 nan 0.000 0.456 49 L N 0.300 121.632 121.223 0.182 0.000 1.994 49 L HA -0.218 3.700 4.340 -0.703 0.000 0.208 49 L C 2.522 179.439 176.870 0.078 0.000 1.071 49 L CA 2.010 56.929 54.840 0.132 0.000 0.745 49 L CB -0.827 41.284 42.059 0.087 0.000 0.892 49 L HN 0.345 nan 8.230 nan 0.000 0.431 50 Q N -0.983 118.854 119.800 0.061 0.000 2.152 50 Q HA -0.297 3.621 4.340 -0.703 0.000 0.206 50 Q C 2.255 178.289 176.000 0.056 0.000 0.985 50 Q CA 2.072 57.899 55.803 0.040 0.000 0.863 50 Q CB -0.283 28.491 28.738 0.060 0.000 0.904 50 Q HN 0.662 nan 8.270 nan 0.000 0.422 51 Q N 0.406 120.276 119.800 0.117 0.000 2.050 51 Q HA -0.149 3.769 4.340 -0.703 0.000 0.202 51 Q C 2.114 178.255 176.000 0.234 0.000 0.980 51 Q CA 1.250 57.152 55.803 0.164 0.000 0.840 51 Q CB -0.082 28.795 28.738 0.232 0.000 0.898 51 Q HN 0.422 nan 8.270 nan 0.000 0.424 52 I N 0.503 121.184 120.570 0.185 0.000 2.208 52 I HA -0.347 3.401 4.170 -0.703 0.000 0.245 52 I C 2.283 178.502 176.117 0.171 0.000 1.097 52 I CA 1.392 62.792 61.300 0.167 0.000 1.363 52 I CB -0.322 37.673 38.000 -0.007 0.000 1.051 52 I HN 0.315 nan 8.210 nan 0.000 0.413 53 Q N 0.102 119.967 119.800 0.108 0.000 2.124 53 Q HA -0.157 3.761 4.340 -0.703 0.000 0.202 53 Q C 2.429 178.467 176.000 0.063 0.000 0.977 53 Q CA 1.656 57.513 55.803 0.091 0.000 0.850 53 Q CB -0.081 28.681 28.738 0.040 0.000 0.901 53 Q HN 0.398 nan 8.270 nan 0.000 0.429 54 S N 0.167 115.838 115.700 -0.048 0.000 2.370 54 S HA -0.117 3.931 4.470 -0.703 0.000 0.226 54 S C 1.387 175.869 174.600 -0.197 0.000 1.033 54 S CA 1.154 59.224 58.200 -0.217 0.000 1.011 54 S CB -0.160 62.755 63.200 -0.474 0.000 0.852 54 S HN 0.304 nan 8.310 nan 0.000 0.457 55 F N 1.479 121.550 119.950 0.202 0.000 2.512 55 F HA 0.184 4.289 4.527 -0.704 0.000 0.296 55 F C 2.094 178.110 175.800 0.361 0.000 1.110 55 F CA 0.376 58.557 58.000 0.301 0.000 1.446 55 F CB -0.203 38.876 39.000 0.131 0.000 1.092 55 F HN 0.055 nan 8.300 nan 0.000 0.554 56 K N -0.690 119.929 120.400 0.365 0.000 2.103 56 K HA -0.179 3.719 4.320 -0.703 0.000 0.204 56 K C 1.874 178.607 176.600 0.221 0.000 1.052 56 K CA 1.348 57.803 56.287 0.280 0.000 0.945 56 K CB -0.459 32.175 32.500 0.223 0.000 0.722 56 K HN 0.247 nan 8.250 nan 0.000 0.443 57 H N 1.404 120.543 119.070 0.114 0.000 2.353 57 H HA -0.068 4.067 4.556 -0.702 0.000 0.298 57 H C 1.539 176.905 175.328 0.063 0.000 1.103 57 H CA 1.517 57.602 56.048 0.061 0.000 1.293 57 H CB -0.108 29.668 29.762 0.023 0.000 1.372 57 H HN 0.040 nan 8.280 nan 0.000 0.501 58 L N -0.784 120.521 121.223 0.137 0.000 2.599 58 L HA 0.137 4.055 4.340 -0.703 0.000 0.230 58 L C 1.642 178.447 176.870 -0.109 0.000 1.141 58 L CA 0.596 55.467 54.840 0.053 0.000 0.877 58 L CB -0.031 42.225 42.059 0.329 0.000 1.009 58 L HN 0.716 nan 8.230 nan 0.000 0.447 59 G N -0.522 108.260 108.800 -0.030 0.000 2.157 59 G HA2 -0.282 3.256 3.960 -0.703 0.000 0.239 59 G HA3 -0.282 3.256 3.960 -0.703 0.000 0.239 59 G C 0.110 174.959 174.900 -0.084 0.000 0.982 59 G CA -0.482 44.559 45.100 -0.098 0.000 0.650 59 G HN 0.164 nan 8.290 nan 0.000 0.527 60 F N 1.722 121.752 119.950 0.133 0.000 2.410 60 F HA 0.623 4.730 4.527 -0.701 0.000 0.334 60 F C 1.232 177.101 175.800 0.115 0.000 1.134 60 F CA 0.077 58.155 58.000 0.131 0.000 1.227 60 F CB 1.273 40.374 39.000 0.168 0.000 1.194 60 F HN 0.018 nan 8.300 nan 0.000 0.571 61 S N 1.994 117.869 115.700 0.291 0.000 2.646 61 S HA 0.311 4.359 4.470 -0.703 0.000 0.276 61 S C 1.446 176.147 174.600 0.168 0.000 1.222 61 S CA -0.758 57.560 58.200 0.196 0.000 1.014 61 S CB 0.912 64.200 63.200 0.147 0.000 0.991 61 S HN 0.579 nan 8.310 nan 0.000 0.533 62 L N 1.654 122.964 121.223 0.146 0.000 2.089 62 L HA -0.187 3.731 4.340 -0.703 0.000 0.213 62 L C 2.587 179.486 176.870 0.047 0.000 1.079 62 L CA 1.605 56.501 54.840 0.093 0.000 0.758 62 L CB -1.224 40.914 42.059 0.131 0.000 0.891 62 L HN 0.890 nan 8.230 nan 0.000 0.433 63 G N -0.306 108.532 108.800 0.063 0.000 2.480 63 G HA2 -0.262 3.276 3.960 -0.703 0.000 0.216 63 G HA3 -0.262 3.276 3.960 -0.703 0.000 0.216 63 G C 1.421 176.326 174.900 0.008 0.000 1.200 63 G CA 0.778 45.898 45.100 0.033 0.000 0.782 63 G HN 0.407 nan 8.290 nan 0.000 0.554 64 E N -0.012 120.209 120.200 0.035 0.000 2.077 64 E HA -0.085 3.842 4.350 -0.703 0.000 0.193 64 E C 2.586 179.104 176.600 -0.137 0.000 0.989 64 E CA 0.728 57.121 56.400 -0.012 0.000 0.800 64 E CB -0.183 29.585 29.700 0.113 0.000 0.746 64 E HN 0.509 nan 8.360 nan 0.000 0.452 65 I N 0.940 121.447 120.570 -0.105 0.000 2.208 65 I HA -0.328 3.420 4.170 -0.703 0.000 0.245 65 I C 2.694 178.703 176.117 -0.181 0.000 1.097 65 I CA 1.168 62.348 61.300 -0.201 0.000 1.363 65 I CB -0.314 37.665 38.000 -0.035 0.000 1.051 65 I HN 0.138 nan 8.210 nan 0.000 0.413 66 Q N 1.694 121.432 119.800 -0.104 0.000 2.030 66 Q HA -0.229 3.689 4.340 -0.703 0.000 0.204 66 Q C 1.921 177.859 176.000 -0.102 0.000 0.986 66 Q CA 2.025 57.776 55.803 -0.088 0.000 0.843 66 Q CB -0.252 28.453 28.738 -0.055 0.000 0.904 66 Q HN 0.415 nan 8.270 nan 0.000 0.420 67 N N 0.082 118.720 118.700 -0.104 0.000 2.043 67 N HA -0.162 4.156 4.740 -0.703 0.000 0.193 67 N C 1.896 177.317 175.510 -0.149 0.000 1.037 67 N CA 1.768 54.757 53.050 -0.103 0.000 0.851 67 N CB -0.436 37.999 38.487 -0.087 0.000 1.027 67 N HN 0.360 nan 8.380 nan 0.000 0.422 68 I N 0.710 121.135 120.570 -0.241 0.000 2.091 68 I HA -0.276 3.472 4.170 -0.703 0.000 0.239 68 I C 1.850 177.809 176.117 -0.263 0.000 1.061 68 I CA 1.009 62.106 61.300 -0.338 0.000 1.317 68 I CB -0.284 37.305 38.000 -0.685 0.000 1.031 68 I HN 0.006 nan 8.210 nan 0.000 0.401 69 I N 0.556 120.988 120.570 -0.230 0.000 2.335 69 I HA -0.250 3.498 4.170 -0.703 0.000 0.251 69 I C 1.934 178.005 176.117 -0.078 0.000 1.129 69 I CA 1.463 62.692 61.300 -0.118 0.000 1.402 69 I CB -0.583 37.377 38.000 -0.068 0.000 1.069 69 I HN 0.162 nan 8.210 nan 0.000 0.424 70 L N 0.446 121.620 121.223 -0.081 0.000 2.762 70 L HA -0.023 3.895 4.340 -0.703 0.000 0.250 70 L C 0.294 177.130 176.870 -0.056 0.000 1.160 70 L CA 0.349 55.156 54.840 -0.055 0.000 0.951 70 L CB -0.853 41.176 42.059 -0.050 0.000 1.148 70 L HN 0.377 nan 8.230 nan 0.000 0.424 71 Q N -1.844 117.913 119.800 -0.070 0.000 2.456 71 Q HA 0.281 4.199 4.340 -0.703 0.000 0.284 71 Q C 0.003 175.962 176.000 -0.067 0.000 1.061 71 Q CA -0.815 54.947 55.803 -0.068 0.000 0.799 71 Q CB 2.274 30.960 28.738 -0.086 0.000 1.445 71 Q HN -0.148 nan 8.270 nan 0.000 0.411 72 R N 0.554 121.019 120.500 -0.058 0.000 2.064 72 R HA 0.049 3.967 4.340 -0.703 0.000 0.221 72 R C -0.405 175.848 176.300 -0.078 0.000 1.136 72 R CA 1.634 57.702 56.100 -0.054 0.000 0.980 72 R CB 0.462 30.738 30.300 -0.040 0.000 0.876 72 R HN 0.651 nan 8.270 nan 0.000 0.437 73 D N -0.597 119.753 120.400 -0.083 0.000 2.619 73 D HA 0.165 4.383 4.640 -0.703 0.000 0.241 73 D C -0.300 175.932 176.300 -0.114 0.000 1.087 73 D CA -0.416 53.520 54.000 -0.107 0.000 0.851 73 D CB 1.959 42.713 40.800 -0.077 0.000 1.474 73 D HN 0.152 nan 8.370 nan 0.000 0.478 74 I N 0.255 120.727 120.570 -0.163 0.000 3.877 74 I HA 0.012 3.760 4.170 -0.703 0.000 0.332 74 I C -0.198 175.895 176.117 -0.040 0.000 1.525 74 I CA 0.032 61.262 61.300 -0.117 0.000 1.146 74 I CB -0.258 37.643 38.000 -0.164 0.000 1.137 74 I HN 0.538 nan 8.210 nan 0.000 0.424 75 E N 0.843 121.021 120.200 -0.037 0.000 5.191 75 E HA -0.247 3.681 4.350 -0.703 0.000 0.242 75 E C 0.621 177.266 176.600 0.076 0.000 1.756 75 E CA 0.461 56.870 56.400 0.013 0.000 1.170 75 E CB 0.021 29.734 29.700 0.022 0.000 0.962 75 E HN 0.604 nan 8.360 nan 0.000 0.326 76 T N 4.161 118.760 114.554 0.076 0.000 2.397 76 T HA -0.383 3.545 4.350 -0.703 0.000 0.236 76 T C 1.527 176.336 174.700 0.181 0.000 1.393 76 T CA 2.472 64.660 62.100 0.148 0.000 1.148 76 T CB -0.631 68.296 68.868 0.099 0.000 0.853 76 T HN 0.812 nan 8.240 nan 0.000 0.419 77 E N 1.059 121.326 120.200 0.111 0.000 2.160 77 E HA -0.269 3.659 4.350 -0.703 0.000 0.237 77 E C 2.147 178.813 176.600 0.109 0.000 1.069 77 E CA 2.075 58.529 56.400 0.091 0.000 0.950 77 E CB -1.169 28.567 29.700 0.059 0.000 0.832 77 E HN 0.354 nan 8.360 nan 0.000 0.496 78 V N 0.521 120.500 119.914 0.108 0.000 2.392 78 V HA -0.246 3.452 4.120 -0.703 0.000 0.249 78 V C 2.166 178.356 176.094 0.160 0.000 1.059 78 V CA 2.104 64.468 62.300 0.107 0.000 1.051 78 V CB -0.732 31.143 31.823 0.086 0.000 0.658 78 V HN 0.300 nan 8.190 nan 0.000 0.455 79 F N 0.244 120.225 119.950 0.052 0.000 2.113 79 F HA -0.138 3.968 4.527 -0.702 0.000 0.297 79 F C 2.063 177.950 175.800 0.145 0.000 1.103 79 F CA 1.602 59.649 58.000 0.079 0.000 1.248 79 F CB -0.323 38.713 39.000 0.059 0.000 0.999 79 F HN 0.025 nan 8.300 nan 0.000 0.475 80 L N 0.116 121.414 121.223 0.125 0.000 2.079 80 L HA -0.248 3.670 4.340 -0.703 0.000 0.210 80 L C 2.710 179.614 176.870 0.056 0.000 1.081 80 L CA 1.779 56.650 54.840 0.051 0.000 0.752 80 L CB -0.763 41.359 42.059 0.105 0.000 0.896 80 L HN 0.149 nan 8.230 nan 0.000 0.433 81 R N 0.191 120.738 120.500 0.078 0.000 2.081 81 R HA -0.113 3.805 4.340 -0.703 0.000 0.235 81 R C 1.334 177.715 176.300 0.136 0.000 1.131 81 R CA 0.812 56.984 56.100 0.122 0.000 0.960 81 R CB -0.004 30.350 30.300 0.090 0.000 0.856 81 R HN 0.394 nan 8.270 nan 0.000 0.436 85 F N 3.251 123.116 119.950 -0.143 0.000 2.075 85 F HA -0.127 3.980 4.527 -0.700 0.000 0.297 85 F C 2.448 178.104 175.800 -0.241 0.000 1.113 85 F CA 1.969 59.865 58.000 -0.173 0.000 1.218 85 F CB -0.029 38.921 39.000 -0.083 0.000 0.984 85 F HN 0.075 nan 8.300 nan 0.000 0.472 86 Q N 0.435 120.153 119.800 -0.135 0.000 2.234 86 Q HA -0.245 3.673 4.340 -0.703 0.000 0.206 86 Q C 2.313 178.123 176.000 -0.317 0.000 0.980 86 Q CA 1.736 57.361 55.803 -0.297 0.000 0.869 86 Q CB -0.724 27.730 28.738 -0.473 0.000 0.912 86 Q HN 0.542 nan 8.270 nan 0.000 0.436 87 R N 0.810 121.126 120.500 -0.306 0.000 2.075 87 R HA -0.108 3.810 4.340 -0.703 0.000 0.232 87 R C 1.787 177.889 176.300 -0.331 0.000 1.126 87 R CA 1.093 57.024 56.100 -0.283 0.000 0.963 87 R CB 0.130 30.274 30.300 -0.261 0.000 0.858 87 R HN 0.115 nan 8.270 nan 0.000 0.435 88 E N 0.323 120.249 120.200 -0.457 0.000 2.110 88 E HA -0.136 3.792 4.350 -0.703 0.000 0.193 88 E C 2.100 178.483 176.600 -0.361 0.000 0.988 88 E CA 1.219 57.374 56.400 -0.409 0.000 0.804 88 E CB -0.105 29.309 29.700 -0.477 0.000 0.745 88 E HN 0.235 nan 8.360 nan 0.000 0.458 89 V N 1.694 121.348 119.914 -0.434 0.000 2.343 89 V HA -0.231 3.467 4.120 -0.703 0.000 0.247 89 V C 2.470 178.430 176.094 -0.223 0.000 1.051 89 V CA 1.312 63.410 62.300 -0.336 0.000 1.036 89 V CB -0.435 31.185 31.823 -0.338 0.000 0.654 89 V HN 0.202 nan 8.190 nan 0.000 0.451 90 L N -0.998 120.096 121.223 -0.215 0.000 2.056 90 L HA -0.153 3.765 4.340 -0.703 0.000 0.207 90 L C 2.391 179.181 176.870 -0.134 0.000 1.078 90 L CA 1.407 56.151 54.840 -0.160 0.000 0.749 90 L CB -0.491 41.474 42.059 -0.157 0.000 0.901 90 L HN 0.293 nan 8.230 nan 0.000 0.433 91 L N -0.297 120.839 121.223 -0.146 0.000 2.012 91 L HA -0.220 3.698 4.340 -0.703 0.000 0.210 91 L C 2.916 179.726 176.870 -0.100 0.000 1.073 91 L CA 1.298 56.070 54.840 -0.112 0.000 0.748 91 L CB -0.799 41.190 42.059 -0.116 0.000 0.891 91 L HN 0.243 nan 8.230 nan 0.000 0.431 92 A N -0.129 122.619 122.820 -0.120 0.000 1.908 92 A HA -0.279 3.619 4.320 -0.703 0.000 0.218 92 A C 2.201 179.738 177.584 -0.079 0.000 1.181 92 A CA 2.095 54.073 52.037 -0.098 0.000 0.627 92 A CB -0.513 18.416 19.000 -0.118 0.000 0.818 92 A HN 0.407 nan 8.150 nan 0.000 0.445 93 E N -0.212 119.935 120.200 -0.088 0.000 2.072 93 E HA -0.219 3.709 4.350 -0.703 0.000 0.191 93 E C 2.128 178.691 176.600 -0.061 0.000 0.985 93 E CA 1.718 58.075 56.400 -0.071 0.000 0.801 93 E CB -0.375 29.278 29.700 -0.078 0.000 0.750 93 E HN 0.709 nan 8.360 nan 0.000 0.452 94 Q N 0.126 119.886 119.800 -0.066 0.000 2.096 94 Q HA -0.204 3.714 4.340 -0.703 0.000 0.204 94 Q C 1.967 177.939 176.000 -0.047 0.000 0.982 94 Q CA 1.911 57.681 55.803 -0.055 0.000 0.850 94 Q CB -0.048 28.657 28.738 -0.056 0.000 0.901 94 Q HN 0.377 nan 8.270 nan 0.000 0.422 95 E N -0.298 119.875 120.200 -0.044 0.000 2.106 95 E HA -0.175 3.753 4.350 -0.703 0.000 0.192 95 E C 2.088 178.670 176.600 -0.030 0.000 0.984 95 E CA 0.589 56.971 56.400 -0.030 0.000 0.806 95 E CB -0.034 29.652 29.700 -0.024 0.000 0.750 95 E HN 0.231 nan 8.360 nan 0.000 0.458 96 R N 0.639 121.119 120.500 -0.034 0.000 2.075 96 R HA -0.094 3.824 4.340 -0.703 0.000 0.232 96 R C 2.235 178.501 176.300 -0.056 0.000 1.126 96 R CA 0.965 57.047 56.100 -0.031 0.000 0.963 96 R CB -0.104 30.182 30.300 -0.024 0.000 0.858 96 R HN 0.190 nan 8.270 nan 0.000 0.435 97 I N 0.358 120.894 120.570 -0.057 0.000 2.394 97 I HA -0.198 3.550 4.170 -0.703 0.000 0.251 97 I C 2.495 178.560 176.117 -0.087 0.000 1.136 97 I CA 0.955 62.216 61.300 -0.066 0.000 1.425 97 I CB -0.320 37.649 38.000 -0.052 0.000 1.079 97 I HN 0.215 nan 8.210 nan 0.000 0.425 98 A N 1.195 123.969 122.820 -0.078 0.000 1.902 98 A HA -0.232 3.666 4.320 -0.703 0.000 0.217 98 A C 2.319 179.821 177.584 -0.137 0.000 1.181 98 A CA 1.712 53.700 52.037 -0.080 0.000 0.623 98 A CB -0.399 18.572 19.000 -0.049 0.000 0.818 98 A HN 0.325 nan 8.150 nan 0.000 0.443 99 K N -0.513 119.781 120.400 -0.176 0.000 2.025 99 K HA -0.036 3.862 4.320 -0.703 0.000 0.207 99 K C 1.872 178.036 176.600 -0.728 0.000 1.049 99 K CA 1.321 57.382 56.287 -0.377 0.000 0.933 99 K CB -0.431 31.922 32.500 -0.245 0.000 0.714 99 K HN 0.275 nan 8.250 nan 0.000 0.438 100 V N 2.181 121.835 119.914 -0.434 0.000 2.324 100 V HA -0.270 3.428 4.120 -0.703 0.000 0.250 100 V C 2.275 178.243 176.094 -0.211 0.000 1.060 100 V CA 1.687 63.811 62.300 -0.294 0.000 1.042 100 V CB -0.515 31.245 31.823 -0.105 0.000 0.650 100 V HN 0.271 nan 8.190 nan 0.000 0.450 101 L N 0.011 121.133 121.223 -0.168 0.000 2.012 101 L HA -0.202 3.716 4.340 -0.703 0.000 0.210 101 L C 2.752 179.550 176.870 -0.120 0.000 1.073 101 L CA 2.021 56.795 54.840 -0.110 0.000 0.748 101 L CB -0.650 41.358 42.059 -0.084 0.000 0.891 101 L HN 0.425 nan 8.230 nan 0.000 0.431 102 S N -1.597 114.003 115.700 -0.166 0.000 2.382 102 S HA -0.132 3.915 4.470 -0.703 0.000 0.228 102 S C 1.010 175.540 174.600 -0.116 0.000 1.027 102 S CA 0.498 58.621 58.200 -0.129 0.000 0.991 102 S CB -0.408 62.724 63.200 -0.112 0.000 0.823 102 S HN 0.429 nan 8.310 nan 0.000 0.469 109 K N 1.625 122.049 120.400 0.040 0.000 2.113 109 K HA -0.050 3.848 4.320 -0.703 0.000 0.208 109 K C 2.073 178.662 176.600 -0.019 0.000 1.047 109 K CA 1.398 57.690 56.287 0.008 0.000 0.928 109 K CB -0.058 32.437 32.500 -0.009 0.000 0.716 109 K HN 0.232 nan 8.250 nan 0.000 0.446 110 K N -0.457 119.931 120.400 -0.019 0.000 2.097 110 K HA -0.071 3.827 4.320 -0.703 0.000 0.205 110 K C 1.353 177.713 176.600 -0.400 0.000 1.050 110 K CA 1.218 57.373 56.287 -0.220 0.000 0.938 110 K CB 0.095 32.441 32.500 -0.256 0.000 0.718 110 K HN 0.062 nan 8.250 nan 0.000 0.442 111 F N 0.508 120.447 119.950 -0.018 0.000 2.678 111 F HA 0.150 4.247 4.527 -0.716 0.000 0.305 111 F C 1.776 177.584 175.800 0.013 0.000 1.090 111 F CA -0.257 57.756 58.000 0.020 0.000 1.272 111 F CB 0.165 39.253 39.000 0.147 0.000 1.060 111 F HN -0.081 nan 8.300 nan 0.000 0.576 112 Q N 0.932 120.815 119.800 0.137 0.000 2.156 112 Q HA -0.257 3.661 4.340 -0.703 0.000 0.211 112 Q C 1.859 177.887 176.000 0.046 0.000 0.995 112 Q CA 1.706 57.555 55.803 0.076 0.000 0.877 112 Q CB -0.198 28.563 28.738 0.037 0.000 0.920 112 Q HN 0.313 nan 8.270 nan 0.000 0.416 113 K N 0.720 121.131 120.400 0.018 0.000 2.148 113 K HA -0.026 3.872 4.320 -0.703 0.000 0.204 113 K C 0.478 177.089 176.600 0.018 0.000 1.050 113 K CA 0.646 56.934 56.287 0.001 0.000 0.942 113 K CB -0.129 32.353 32.500 -0.030 0.000 0.724 113 K HN 0.192 nan 8.250 nan 0.000 0.446 114 E N 1.832 122.063 120.200 0.050 0.000 2.324 114 E HA 0.034 3.962 4.350 -0.703 0.000 0.271 114 E C 0.699 177.333 176.600 0.056 0.000 1.028 114 E CA 0.139 56.581 56.400 0.071 0.000 0.890 114 E CB 0.830 30.624 29.700 0.156 0.000 1.004 114 E HN 0.202 nan 8.360 nan 0.000 0.431 115 E N 2.273 122.493 120.200 0.033 0.000 2.152 115 E HA -0.066 3.862 4.350 -0.703 0.000 0.192 115 E C 0.149 176.754 176.600 0.009 0.000 0.983 115 E CA 0.858 57.267 56.400 0.015 0.000 0.818 115 E CB 0.396 30.101 29.700 0.009 0.000 0.758 115 E HN 0.240 nan 8.360 nan 0.000 0.467 116 R N 0.003 120.517 120.500 0.023 0.000 2.740 116 R HA 0.474 4.392 4.340 -0.703 0.000 0.273 116 R C -0.937 175.389 176.300 0.044 0.000 0.998 116 R CA -0.704 55.402 56.100 0.010 0.000 0.900 116 R CB 2.162 32.466 30.300 0.007 0.000 1.223 116 R HN -0.107 nan 8.270 nan 0.000 0.466 117 V N -1.647 118.273 119.914 0.010 0.000 2.925 117 V HA 0.473 4.170 4.120 -0.703 0.000 0.311 117 V C -0.200 175.914 176.094 0.032 0.000 1.104 117 V CA -1.204 61.131 62.300 0.058 0.000 0.954 117 V CB 2.183 33.994 31.823 -0.019 0.000 1.022 117 V HN 0.786 nan 8.190 nan 0.000 0.427 118 N N 1.899 120.660 118.700 0.102 0.000 2.442 118 N HA 0.143 4.461 4.740 -0.703 0.000 0.265 118 N C 0.987 176.553 175.510 0.092 0.000 1.138 118 N CA -0.098 53.005 53.050 0.087 0.000 0.956 118 N CB 1.934 40.491 38.487 0.117 0.000 1.067 118 N HN 0.628 nan 8.380 nan 0.000 0.474 119 V N 4.406 124.345 119.914 0.043 0.000 2.380 119 V HA -0.283 3.415 4.120 -0.703 0.000 0.251 119 V C 2.364 178.526 176.094 0.114 0.000 1.063 119 V CA 2.372 64.699 62.300 0.045 0.000 1.055 119 V CB -0.992 30.837 31.823 0.010 0.000 0.657 119 V HN 0.834 nan 8.190 nan 0.000 0.455 120 A N -0.199 122.681 122.820 0.098 0.000 1.855 120 A HA -0.149 3.749 4.320 -0.703 0.000 0.215 120 A C 2.147 179.814 177.584 0.138 0.000 1.191 120 A CA 1.858 53.954 52.037 0.099 0.000 0.613 120 A CB -0.632 18.411 19.000 0.071 0.000 0.829 120 A HN 0.433 nan 8.150 nan 0.000 0.442 121 L N -1.533 119.795 121.223 0.176 0.000 2.127 121 L HA 0.002 3.920 4.340 -0.703 0.000 0.211 121 L C 0.934 178.011 176.870 0.344 0.000 1.089 121 L CA 1.315 56.312 54.840 0.261 0.000 0.757 121 L CB -0.523 41.718 42.059 0.304 0.000 0.899 121 L HN 0.373 nan 8.230 nan 0.000 0.434 122 F N -0.338 119.657 119.950 0.076 0.000 2.499 122 F HA 0.375 4.494 4.527 -0.680 0.000 0.353 122 F C 1.041 176.824 175.800 -0.028 0.000 1.196 122 F CA 0.593 58.532 58.000 -0.103 0.000 1.244 122 F CB 0.268 39.034 39.000 -0.390 0.000 1.577 122 F HN 0.119 nan 8.300 nan 0.000 0.614 123 S N 0.687 116.398 115.700 0.018 0.000 5.633 123 S HA -0.152 3.896 4.470 -0.703 0.000 0.090 123 S C 1.600 176.210 174.600 0.016 0.000 1.112 123 S CA 0.520 58.742 58.200 0.037 0.000 1.357 123 S CB -1.105 62.152 63.200 0.095 0.000 1.491 123 S HN 0.485 nan 8.310 nan 0.000 0.443 124 S N 1.179 116.900 115.700 0.036 0.000 2.382 124 S HA 0.047 4.095 4.470 -0.703 0.000 0.228 124 S C 1.422 175.964 174.600 -0.097 0.000 1.027 124 S CA 1.441 59.620 58.200 -0.036 0.000 0.991 124 S CB -0.799 62.373 63.200 -0.046 0.000 0.823 124 S HN 0.500 nan 8.310 nan 0.000 0.469 125 F N 1.168 121.089 119.950 -0.049 0.000 2.146 125 F HA 0.105 4.198 4.527 -0.723 0.000 0.298 125 F C 2.149 177.946 175.800 -0.006 0.000 1.096 125 F CA 0.733 58.711 58.000 -0.036 0.000 1.275 125 F CB -0.303 38.761 39.000 0.106 0.000 1.008 125 F HN 0.187 nan 8.300 nan 0.000 0.480 126 L N -0.116 121.178 121.223 0.118 0.000 2.201 126 L HA -0.152 3.766 4.340 -0.703 0.000 0.212 126 L C 2.167 179.072 176.870 0.058 0.000 1.105 126 L CA 1.585 56.483 54.840 0.097 0.000 0.775 126 L CB -0.738 41.259 42.059 -0.105 0.000 0.913 126 L HN 0.087 nan 8.230 nan 0.000 0.440 127 Q N -0.694 119.102 119.800 -0.006 0.000 2.049 127 Q HA -0.096 3.822 4.340 -0.703 0.000 0.198 127 Q C 2.051 177.997 176.000 -0.090 0.000 0.971 127 Q CA 1.885 57.668 55.803 -0.034 0.000 0.833 127 Q CB -0.722 27.994 28.738 -0.037 0.000 0.896 127 Q HN 0.698 nan 8.270 nan 0.000 0.434 128 T N -2.026 112.418 114.554 -0.184 0.000 3.155 128 T HA -0.039 3.889 4.350 -0.703 0.000 0.264 128 T C 0.476 174.919 174.700 -0.428 0.000 1.160 128 T CA 0.111 62.030 62.100 -0.302 0.000 1.075 128 T CB -0.406 68.207 68.868 -0.425 0.000 0.921 128 T HN -0.080 nan 8.240 nan 0.000 0.533 129 F N 3.233 123.045 119.950 -0.230 0.000 2.606 129 F HA 0.530 4.516 4.527 -0.903 0.000 0.347 129 F C 0.378 175.910 175.800 -0.447 0.000 1.207 129 F CA -2.087 55.692 58.000 -0.369 0.000 1.306 129 F CB -0.524 38.214 39.000 -0.436 0.000 1.657 129 F HN 0.322 nan 8.300 nan 0.000 0.606 130 I N -3.972 116.475 120.570 -0.205 0.000 2.890 130 I HA 0.264 4.012 4.170 -0.703 0.000 0.301 130 I C -0.582 175.483 176.117 -0.087 0.000 1.579 130 I CA -1.499 59.785 61.300 -0.027 0.000 0.959 130 I CB 1.126 39.234 38.000 0.179 0.000 1.368 130 I HN -0.094 nan 8.210 nan 0.000 0.536 131 W N 0.000 121.289 121.300 -0.019 0.000 2.388 131 W HA 0.000 4.316 4.660 -0.574 0.000 0.303 131 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 131 W CB 0.000 29.451 29.460 -0.014 0.000 1.126 131 W HN 0.000 nan 8.180 nan 0.000 0.535