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 1yiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNKFLGTWKL VSSENFDDYM KALGVGLATR KLGNLAKPTV IISKKGDVIT DATA SEQUENCE IRTESGFKNT EISFKLGQEF DETTADNRKA KSTVTLAAGA LNQVQKWNGN DATA SEQUENCE ETTIKRKLVD GKMVVECKMA SVVCTRIYEK V 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.733 174.600 0.221 0.000 1.055 1 S CA 0.000 58.319 58.200 0.199 0.000 1.107 1 S CB 0.000 63.358 63.200 0.263 0.000 0.593 2 N N 2.723 121.504 118.700 0.136 0.000 2.519 2 N HA -0.071 4.707 4.740 0.063 0.000 0.186 2 N C 1.227 176.809 175.510 0.120 0.000 1.062 2 N CA 0.511 53.628 53.050 0.112 0.000 0.910 2 N CB -0.125 38.399 38.487 0.061 0.000 0.958 2 N HN 0.492 nan 8.380 nan 0.000 0.445 3 K N -0.180 120.289 120.400 0.114 0.000 2.160 3 K HA -0.134 4.224 4.320 0.063 0.000 0.206 3 K C 0.651 177.238 176.600 -0.022 0.000 1.047 3 K CA 1.319 57.608 56.287 0.003 0.000 0.930 3 K CB -0.191 32.246 32.500 -0.105 0.000 0.720 3 K HN 0.301 nan 8.250 nan 0.000 0.450 4 F N 0.879 120.918 119.950 0.148 0.000 2.776 4 F HA 0.125 4.693 4.527 0.069 0.000 0.300 4 F C 0.643 176.652 175.800 0.349 0.000 1.116 4 F CA -0.218 57.910 58.000 0.214 0.000 1.375 4 F CB 0.113 39.153 39.000 0.067 0.000 1.109 4 F HN -0.174 nan 8.300 nan 0.000 0.585 5 L N 0.427 121.859 121.223 0.349 0.000 2.456 5 L HA 0.443 4.821 4.340 0.063 0.000 0.272 5 L C 0.815 177.795 176.870 0.184 0.000 1.189 5 L CA 0.359 55.345 54.840 0.244 0.000 0.846 5 L CB -0.310 41.821 42.059 0.119 0.000 1.111 5 L HN 0.306 nan 8.230 nan 0.000 0.475 6 G N 1.958 110.830 108.800 0.122 0.000 2.340 6 G HA2 0.060 4.058 3.960 0.063 0.000 0.282 6 G HA3 0.060 4.058 3.960 0.063 0.000 0.282 6 G C -1.158 173.666 174.900 -0.126 0.000 1.312 6 G CA -0.793 44.237 45.100 -0.116 0.000 0.942 6 G HN 0.456 nan 8.290 nan 0.000 0.495 7 T N 0.429 114.781 114.554 -0.337 0.000 2.807 7 T HA 0.637 5.025 4.350 0.063 0.000 0.279 7 T C -1.418 173.097 174.700 -0.309 0.000 0.993 7 T CA 0.008 62.008 62.100 -0.166 0.000 0.970 7 T CB 1.219 70.031 68.868 -0.094 0.000 0.950 7 T HN 0.528 nan 8.240 nan 0.000 0.441 8 W N 2.151 123.482 121.300 0.052 0.000 2.781 8 W HA 0.649 5.346 4.660 0.063 0.000 0.333 8 W C -0.206 176.437 176.519 0.207 0.000 1.047 8 W CA -0.934 56.477 57.345 0.109 0.000 1.236 8 W CB 1.349 30.850 29.460 0.068 0.000 1.394 8 W HN 0.328 nan 8.180 nan 0.000 0.466 9 K N 2.638 123.273 120.400 0.392 0.000 2.182 9 K HA 0.577 4.935 4.320 0.063 0.000 0.262 9 K C -1.075 175.643 176.600 0.197 0.000 0.957 9 K CA -0.890 55.561 56.287 0.273 0.000 0.842 9 K CB 1.197 33.773 32.500 0.126 0.000 1.099 9 K HN 0.529 nan 8.250 nan 0.000 0.438 10 L N 5.549 126.776 121.223 0.007 0.000 2.513 10 L HA 0.082 4.460 4.340 0.063 0.000 0.272 10 L C 0.505 177.251 176.870 -0.207 0.000 1.187 10 L CA 0.638 55.222 54.840 -0.427 0.000 0.895 10 L CB 0.751 42.560 42.059 -0.416 0.000 1.147 10 L HN 0.644 nan 8.230 nan 0.000 0.483 11 V N 0.078 119.865 119.914 -0.212 0.000 3.604 11 V HA 0.511 4.669 4.120 0.063 0.000 0.277 11 V C 0.592 176.618 176.094 -0.114 0.000 1.399 11 V CA 0.338 62.574 62.300 -0.107 0.000 1.034 11 V CB 0.083 31.879 31.823 -0.043 0.000 0.824 11 V HN 0.684 nan 8.190 nan 0.000 0.439 12 S N -0.244 115.352 115.700 -0.173 0.000 2.537 12 S HA 0.733 5.241 4.470 0.063 0.000 0.271 12 S C -0.949 173.546 174.600 -0.174 0.000 1.148 12 S CA -0.196 57.925 58.200 -0.132 0.000 0.868 12 S CB 2.114 65.261 63.200 -0.089 0.000 1.115 12 S HN 0.526 nan 8.310 nan 0.000 0.461 13 S N 1.310 116.940 115.700 -0.117 0.000 2.546 13 S HA 0.577 5.085 4.470 0.063 0.000 0.272 13 S C -1.833 172.748 174.600 -0.030 0.000 1.140 13 S CA -0.528 57.607 58.200 -0.109 0.000 0.920 13 S CB 1.464 64.580 63.200 -0.140 0.000 1.083 13 S HN 0.717 nan 8.310 nan 0.000 0.476 14 E N 2.964 123.159 120.200 -0.007 0.000 2.224 14 E HA 0.428 4.816 4.350 0.063 0.000 0.265 14 E C -0.651 175.991 176.600 0.070 0.000 0.878 14 E CA -0.436 55.981 56.400 0.028 0.000 0.759 14 E CB 0.540 30.247 29.700 0.012 0.000 1.164 14 E HN 0.733 nan 8.360 nan 0.000 0.414 15 N N 2.913 121.673 118.700 0.099 0.000 2.818 15 N HA -0.211 4.566 4.740 0.063 0.000 0.250 15 N C -0.118 175.522 175.510 0.217 0.000 1.108 15 N CA 0.719 53.845 53.050 0.126 0.000 0.745 15 N CB -1.497 37.049 38.487 0.098 0.000 1.104 15 N HN 0.538 nan 8.380 nan 0.000 0.557 16 F N 1.094 121.081 119.950 0.061 0.000 2.234 16 F HA 0.048 4.612 4.527 0.062 0.000 0.296 16 F C 2.143 178.016 175.800 0.122 0.000 1.089 16 F CA 1.466 59.529 58.000 0.105 0.000 1.343 16 F CB -0.137 38.901 39.000 0.063 0.000 1.040 16 F HN 0.036 nan 8.300 nan 0.000 0.498 17 D N 0.302 120.731 120.400 0.050 0.000 2.092 17 D HA -0.213 4.465 4.640 0.063 0.000 0.193 17 D C 1.767 178.026 176.300 -0.068 0.000 0.994 17 D CA 1.870 55.827 54.000 -0.072 0.000 0.828 17 D CB -0.248 40.546 40.800 -0.010 0.000 0.963 17 D HN 0.180 nan 8.370 nan 0.000 0.450 18 D N -1.379 119.029 120.400 0.012 0.000 2.178 18 D HA -0.157 4.521 4.640 0.063 0.000 0.201 18 D C 1.667 177.985 176.300 0.030 0.000 0.980 18 D CA 0.545 54.556 54.000 0.019 0.000 0.842 18 D CB -0.374 40.456 40.800 0.050 0.000 0.948 18 D HN 0.356 nan 8.370 nan 0.000 0.472 19 Y N 0.912 121.182 120.300 -0.049 0.000 2.114 19 Y HA -0.165 4.422 4.550 0.061 0.000 0.284 19 Y C 2.276 178.107 175.900 -0.115 0.000 1.143 19 Y CA 1.559 59.636 58.100 -0.038 0.000 1.135 19 Y CB -0.319 38.171 38.460 0.050 0.000 0.980 19 Y HN -0.129 nan 8.280 nan 0.000 0.499 20 M N -0.064 119.338 119.600 -0.330 0.000 2.159 20 M HA -0.240 4.278 4.480 0.063 0.000 0.263 20 M C 2.229 178.365 176.300 -0.274 0.000 1.063 20 M CA 1.853 56.909 55.300 -0.408 0.000 1.110 20 M CB -0.354 31.976 32.600 -0.450 0.000 1.374 20 M HN 0.135 nan 8.290 nan 0.000 0.411 21 K N 0.580 120.865 120.400 -0.190 0.000 2.015 21 K HA -0.199 4.158 4.320 0.063 0.000 0.216 21 K C 1.959 178.494 176.600 -0.108 0.000 1.052 21 K CA 2.017 58.233 56.287 -0.119 0.000 0.937 21 K CB -0.314 32.142 32.500 -0.074 0.000 0.719 21 K HN 0.336 nan 8.250 nan 0.000 0.446 22 A N 0.474 123.222 122.820 -0.119 0.000 2.019 22 A HA -0.115 4.243 4.320 0.063 0.000 0.219 22 A C 1.871 179.408 177.584 -0.079 0.000 1.164 22 A CA 1.280 53.265 52.037 -0.085 0.000 0.644 22 A CB -0.490 18.465 19.000 -0.075 0.000 0.805 22 A HN 0.283 nan 8.150 nan 0.000 0.449 23 L N -1.282 119.831 121.223 -0.182 0.000 2.599 23 L HA 0.183 4.561 4.340 0.063 0.000 0.230 23 L C 1.594 178.455 176.870 -0.014 0.000 1.141 23 L CA 0.486 55.268 54.840 -0.096 0.000 0.877 23 L CB -0.255 41.598 42.059 -0.344 0.000 1.009 23 L HN 0.559 nan 8.230 nan 0.000 0.447 24 G N 0.296 109.071 108.800 -0.042 0.000 2.147 24 G HA2 -0.240 3.757 3.960 0.063 0.000 0.244 24 G HA3 -0.240 3.757 3.960 0.063 0.000 0.244 24 G C 0.178 175.043 174.900 -0.059 0.000 1.005 24 G CA -0.002 45.086 45.100 -0.021 0.000 0.713 24 G HN 0.098 nan 8.290 nan 0.000 0.515 25 V N 0.925 120.772 119.914 -0.111 0.000 2.572 25 V HA 0.536 4.694 4.120 0.063 0.000 0.291 25 V C 1.595 177.634 176.094 -0.092 0.000 1.039 25 V CA 0.332 62.562 62.300 -0.116 0.000 1.055 25 V CB 1.101 32.827 31.823 -0.162 0.000 0.969 25 V HN 0.737 nan 8.190 nan 0.000 0.482 26 G N 2.943 111.700 108.800 -0.072 0.000 2.594 26 G HA2 0.284 4.282 3.960 0.063 0.000 0.243 26 G HA3 0.284 4.282 3.960 0.063 0.000 0.243 26 G C 0.773 175.633 174.900 -0.067 0.000 1.229 26 G CA -0.473 44.591 45.100 -0.059 0.000 0.843 26 G HN 0.689 nan 8.290 nan 0.000 0.578 27 L N 2.260 123.450 121.223 -0.056 0.000 2.010 27 L HA -0.214 4.164 4.340 0.063 0.000 0.219 27 L C 2.946 179.778 176.870 -0.064 0.000 1.077 27 L CA 3.014 57.820 54.840 -0.057 0.000 0.773 27 L CB -0.934 41.100 42.059 -0.042 0.000 0.892 27 L HN 0.611 nan 8.230 nan 0.000 0.436 28 A N -2.270 120.515 122.820 -0.057 0.000 1.898 28 A HA -0.179 4.179 4.320 0.063 0.000 0.216 28 A C 2.236 179.771 177.584 -0.082 0.000 1.181 28 A CA 2.183 54.183 52.037 -0.061 0.000 0.620 28 A CB -1.102 17.872 19.000 -0.045 0.000 0.819 28 A HN 0.540 nan 8.150 nan 0.000 0.442 29 T N -0.614 113.893 114.554 -0.078 0.000 2.777 29 T HA -0.105 4.283 4.350 0.063 0.000 0.266 29 T C 2.063 176.694 174.700 -0.115 0.000 1.040 29 T CA 1.420 63.465 62.100 -0.091 0.000 1.141 29 T CB -0.205 68.618 68.868 -0.073 0.000 0.868 29 T HN 0.481 nan 8.240 nan 0.000 0.444 30 R N 0.975 121.406 120.500 -0.114 0.000 2.091 30 R HA -0.057 4.321 4.340 0.063 0.000 0.238 30 R C 2.515 178.747 176.300 -0.114 0.000 1.136 30 R CA 1.376 57.398 56.100 -0.130 0.000 0.959 30 R CB -0.119 30.106 30.300 -0.126 0.000 0.856 30 R HN 0.357 nan 8.270 nan 0.000 0.437 31 K N 0.284 120.617 120.400 -0.111 0.000 2.103 31 K HA -0.138 4.219 4.320 0.063 0.000 0.207 31 K C 2.012 178.493 176.600 -0.198 0.000 1.048 31 K CA 1.187 57.405 56.287 -0.115 0.000 0.930 31 K CB -0.083 32.359 32.500 -0.096 0.000 0.716 31 K HN 0.197 nan 8.250 nan 0.000 0.444 32 L N -0.468 120.576 121.223 -0.298 0.000 2.072 32 L HA -0.051 4.326 4.340 0.063 0.000 0.205 32 L C 2.546 179.190 176.870 -0.377 0.000 1.079 32 L CA 1.201 55.668 54.840 -0.622 0.000 0.752 32 L CB -0.763 40.905 42.059 -0.652 0.000 0.906 32 L HN 0.311 nan 8.230 nan 0.000 0.436 33 G N 0.008 108.734 108.800 -0.123 0.000 2.432 33 G HA2 -0.226 3.772 3.960 0.063 0.000 0.219 33 G HA3 -0.226 3.772 3.960 0.063 0.000 0.219 33 G C 1.389 176.447 174.900 0.263 0.000 1.135 33 G CA 0.501 45.672 45.100 0.118 0.000 0.767 33 G HN 0.320 nan 8.290 nan 0.000 0.550 34 N N 0.329 119.101 118.700 0.120 0.000 2.354 34 N HA 0.043 4.820 4.740 0.063 0.000 0.179 34 N C 2.113 177.692 175.510 0.115 0.000 1.021 34 N CA 0.388 53.539 53.050 0.169 0.000 0.887 34 N CB -0.031 38.509 38.487 0.088 0.000 0.974 34 N HN 0.297 nan 8.380 nan 0.000 0.437 35 L N 0.724 121.979 121.223 0.053 0.000 2.478 35 L HA 0.150 4.528 4.340 0.063 0.000 0.223 35 L C 0.981 178.025 176.870 0.289 0.000 1.140 35 L CA -0.246 54.673 54.840 0.132 0.000 0.842 35 L CB -0.317 41.810 42.059 0.114 0.000 0.953 35 L HN -0.038 nan 8.230 nan 0.000 0.452 36 A N 0.926 123.934 122.820 0.314 0.000 2.477 36 A HA 0.178 4.536 4.320 0.063 0.000 0.246 36 A C 0.310 177.992 177.584 0.162 0.000 1.078 36 A CA 0.199 52.447 52.037 0.351 0.000 0.770 36 A CB 0.076 19.280 19.000 0.339 0.000 1.011 36 A HN 0.228 nan 8.150 nan 0.000 0.494 37 K N 3.238 123.709 120.400 0.118 0.000 2.606 37 K HA 0.299 4.657 4.320 0.063 0.000 0.196 37 K C -2.766 173.870 176.600 0.060 0.000 1.048 37 K CA -1.394 54.920 56.287 0.046 0.000 1.017 37 K CB 1.135 33.653 32.500 0.030 0.000 1.413 37 K HN 0.518 nan 8.250 nan 0.000 0.568 38 P HA 0.163 nan 4.420 nan 0.000 0.276 38 P C -0.486 176.932 177.300 0.197 0.000 1.252 38 P CA -0.348 62.837 63.100 0.142 0.000 0.802 38 P CB 0.872 32.679 31.700 0.178 0.000 1.035 39 T N 0.214 114.868 114.554 0.168 0.000 2.829 39 T HA 0.445 4.833 4.350 0.063 0.000 0.280 39 T C -0.585 174.210 174.700 0.158 0.000 0.999 39 T CA -0.404 61.806 62.100 0.184 0.000 0.983 39 T CB 0.934 69.870 68.868 0.113 0.000 0.968 39 T HN 0.043 nan 8.240 nan 0.000 0.446 40 V N 4.420 124.437 119.914 0.172 0.000 2.444 40 V HA 0.511 4.669 4.120 0.063 0.000 0.294 40 V C -0.650 175.557 176.094 0.188 0.000 1.022 40 V CA -0.769 61.587 62.300 0.094 0.000 0.850 40 V CB 1.347 33.096 31.823 -0.124 0.000 0.992 40 V HN 0.754 nan 8.190 nan 0.000 0.426 41 I N 6.285 126.933 120.570 0.131 0.000 2.355 41 I HA 0.481 4.689 4.170 0.063 0.000 0.288 41 I C -0.302 175.889 176.117 0.122 0.000 0.999 41 I CA 0.019 61.397 61.300 0.130 0.000 1.163 41 I CB 1.433 39.473 38.000 0.067 0.000 1.316 41 I HN 0.401 nan 8.210 nan 0.000 0.454 42 I N 6.087 126.768 120.570 0.184 0.000 2.339 42 I HA 0.491 4.699 4.170 0.063 0.000 0.290 42 I C 0.082 176.258 176.117 0.098 0.000 0.994 42 I CA -0.111 61.276 61.300 0.144 0.000 1.191 42 I CB 1.368 39.505 38.000 0.229 0.000 1.343 42 I HN 0.673 nan 8.210 nan 0.000 0.458 43 S N 5.544 121.259 115.700 0.024 0.000 2.661 43 S HA 0.765 5.273 4.470 0.063 0.000 0.285 43 S C -0.894 173.673 174.600 -0.055 0.000 1.138 43 S CA -0.919 57.278 58.200 -0.005 0.000 0.855 43 S CB 2.717 65.907 63.200 -0.017 0.000 1.136 43 S HN 0.613 nan 8.310 nan 0.000 0.484 44 K N 0.060 120.429 120.400 -0.051 0.000 2.535 44 K HA 0.494 4.852 4.320 0.063 0.000 0.251 44 K C -2.007 174.557 176.600 -0.061 0.000 0.942 44 K CA -0.420 55.822 56.287 -0.075 0.000 0.798 44 K CB 1.772 34.245 32.500 -0.046 0.000 1.267 44 K HN 0.718 nan 8.250 nan 0.000 0.434 45 K N 3.064 123.417 120.400 -0.078 0.000 2.559 45 K HA 0.399 4.756 4.320 0.063 0.000 0.249 45 K C 0.196 176.761 176.600 -0.058 0.000 0.958 45 K CA 0.284 56.536 56.287 -0.059 0.000 0.901 45 K CB 1.193 33.656 32.500 -0.061 0.000 1.124 45 K HN 0.844 nan 8.250 nan 0.000 0.437 46 G N 3.674 112.449 108.800 -0.041 0.000 2.629 46 G HA2 -0.405 3.593 3.960 0.063 0.000 0.313 46 G HA3 -0.405 3.593 3.960 0.063 0.000 0.313 46 G C 0.254 175.129 174.900 -0.042 0.000 1.217 46 G CA 0.762 45.841 45.100 -0.035 0.000 0.994 46 G HN 0.806 nan 8.290 nan 0.000 0.549 47 D N 0.088 120.461 120.400 -0.044 0.000 2.368 47 D HA 0.357 5.034 4.640 0.063 0.000 0.218 47 D C 0.615 176.861 176.300 -0.089 0.000 1.112 47 D CA 0.248 54.220 54.000 -0.047 0.000 0.834 47 D CB 0.268 41.055 40.800 -0.021 0.000 0.953 47 D HN 0.543 nan 8.370 nan 0.000 0.505 48 V N 1.625 121.464 119.914 -0.124 0.000 2.350 48 V HA 0.312 4.470 4.120 0.063 0.000 0.276 48 V C 0.357 176.269 176.094 -0.305 0.000 1.028 48 V CA -0.710 61.465 62.300 -0.207 0.000 0.860 48 V CB 1.133 32.857 31.823 -0.165 0.000 0.990 48 V HN 0.106 nan 8.190 nan 0.000 0.453 49 I N 4.125 124.366 120.570 -0.548 0.000 2.385 49 I HA 0.413 4.621 4.170 0.063 0.000 0.294 49 I C 0.350 175.996 176.117 -0.785 0.000 0.988 49 I CA 0.079 60.997 61.300 -0.636 0.000 1.265 49 I CB 1.772 39.323 38.000 -0.747 0.000 1.388 49 I HN 0.497 nan 8.210 nan 0.000 0.480 50 T N 6.899 121.208 114.554 -0.407 0.000 2.792 50 T HA 0.577 4.964 4.350 0.063 0.000 0.280 50 T C -0.225 174.409 174.700 -0.111 0.000 0.990 50 T CA -0.330 61.617 62.100 -0.255 0.000 0.960 50 T CB 0.964 69.742 68.868 -0.151 0.000 0.939 50 T HN 0.256 nan 8.240 nan 0.000 0.439 51 I N 3.263 123.829 120.570 -0.007 0.000 2.354 51 I HA 0.440 4.648 4.170 0.063 0.000 0.286 51 I C 0.315 176.460 176.117 0.047 0.000 1.007 51 I CA -0.686 60.646 61.300 0.054 0.000 1.167 51 I CB 1.197 39.267 38.000 0.116 0.000 1.320 51 I HN 0.277 nan 8.210 nan 0.000 0.458 52 R N 4.394 124.916 120.500 0.037 0.000 2.393 52 R HA 0.579 4.957 4.340 0.063 0.000 0.310 52 R C -1.047 175.281 176.300 0.046 0.000 0.968 52 R CA -0.277 55.846 56.100 0.038 0.000 0.867 52 R CB 1.497 31.814 30.300 0.029 0.000 1.124 52 R HN 0.502 nan 8.270 nan 0.000 0.450 53 T N 4.040 118.624 114.554 0.051 0.000 2.786 53 T HA 0.277 4.665 4.350 0.063 0.000 0.283 53 T C -1.008 173.733 174.700 0.068 0.000 0.992 53 T CA -0.659 61.478 62.100 0.062 0.000 0.954 53 T CB 1.284 70.191 68.868 0.065 0.000 0.934 53 T HN 0.534 nan 8.240 nan 0.000 0.440 54 E N 1.963 122.207 120.200 0.072 0.000 2.183 54 E HA 0.659 5.047 4.350 0.063 0.000 0.271 54 E C -0.421 176.217 176.600 0.063 0.000 0.919 54 E CA -0.749 55.686 56.400 0.058 0.000 0.781 54 E CB 1.841 31.566 29.700 0.042 0.000 1.140 54 E HN 0.679 nan 8.360 nan 0.000 0.402 55 S N 0.156 115.884 115.700 0.046 0.000 2.671 55 S HA 0.459 4.967 4.470 0.063 0.000 0.277 55 S C 0.927 175.475 174.600 -0.086 0.000 1.165 55 S CA -0.384 57.830 58.200 0.023 0.000 0.822 55 S CB 1.150 64.423 63.200 0.123 0.000 1.150 55 S HN 0.520 nan 8.310 nan 0.000 0.479 56 G N 0.005 108.636 108.800 -0.282 0.000 2.448 56 G HA2 0.005 4.003 3.960 0.063 0.000 0.219 56 G HA3 0.005 4.003 3.960 0.063 0.000 0.219 56 G C 0.573 175.160 174.900 -0.521 0.000 1.127 56 G CA 0.827 45.605 45.100 -0.537 0.000 0.766 56 G HN 0.596 nan 8.290 nan 0.000 0.552 57 F N -0.615 119.358 119.950 0.038 0.000 2.653 57 F HA 0.485 5.049 4.527 0.062 0.000 0.288 57 F C 0.711 176.533 175.800 0.036 0.000 1.121 57 F CA 0.084 58.105 58.000 0.036 0.000 1.384 57 F CB 0.619 39.644 39.000 0.042 0.000 1.115 57 F HN -0.085 nan 8.300 nan 0.000 0.599 58 K N 0.229 120.744 120.400 0.193 0.000 2.569 58 K HA 0.308 4.666 4.320 0.063 0.000 0.259 58 K C -1.696 174.961 176.600 0.095 0.000 0.932 58 K CA -0.465 55.899 56.287 0.128 0.000 0.833 58 K CB 1.014 33.595 32.500 0.134 0.000 1.340 58 K HN -0.221 nan 8.250 nan 0.000 0.429 59 N N 1.531 120.271 118.700 0.067 0.000 2.417 59 N HA 0.498 5.276 4.740 0.063 0.000 0.300 59 N C -1.096 174.449 175.510 0.057 0.000 1.102 59 N CA -0.437 52.648 53.050 0.057 0.000 0.886 59 N CB 2.013 40.524 38.487 0.039 0.000 1.203 59 N HN 0.771 nan 8.380 nan 0.000 0.496 60 T N -2.515 112.074 114.554 0.058 0.000 2.883 60 T HA 0.616 5.004 4.350 0.063 0.000 0.296 60 T C -0.866 173.866 174.700 0.053 0.000 1.117 60 T CA -0.882 61.252 62.100 0.057 0.000 1.006 60 T CB 2.673 71.580 68.868 0.065 0.000 1.191 60 T HN 0.486 nan 8.240 nan 0.000 0.508 61 E N 1.006 121.238 120.200 0.053 0.000 2.311 61 E HA 0.536 4.924 4.350 0.063 0.000 0.281 61 E C -1.378 175.256 176.600 0.057 0.000 0.905 61 E CA -0.987 55.441 56.400 0.046 0.000 0.778 61 E CB 1.575 31.290 29.700 0.024 0.000 1.240 61 E HN 0.853 nan 8.360 nan 0.000 0.410 62 I N 0.171 120.785 120.570 0.073 0.000 2.569 62 I HA 0.686 4.893 4.170 0.063 0.000 0.296 62 I C -0.627 175.478 176.117 -0.019 0.000 1.028 62 I CA -0.709 60.633 61.300 0.069 0.000 1.082 62 I CB 2.255 40.373 38.000 0.197 0.000 1.264 62 I HN 0.198 nan 8.210 nan 0.000 0.429 63 S N 4.948 120.561 115.700 -0.146 0.000 2.513 63 S HA 0.888 5.396 4.470 0.063 0.000 0.299 63 S C -0.843 173.525 174.600 -0.387 0.000 1.087 63 S CA -0.533 57.489 58.200 -0.297 0.000 1.012 63 S CB 1.478 64.553 63.200 -0.209 0.000 1.044 63 S HN 0.652 nan 8.310 nan 0.000 0.485 64 F N -0.644 119.058 119.950 -0.413 0.000 2.719 64 F HA 0.640 5.177 4.527 0.016 0.000 0.309 64 F C -1.241 174.447 175.800 -0.187 0.000 1.138 64 F CA -1.305 56.432 58.000 -0.438 0.000 0.943 64 F CB 0.975 39.538 39.000 -0.729 0.000 1.304 64 F HN 0.227 nan 8.300 nan 0.000 0.445 65 K N 2.212 122.684 120.400 0.121 0.000 2.138 65 K HA 0.586 4.944 4.320 0.063 0.000 0.263 65 K C -0.761 176.003 176.600 0.273 0.000 0.965 65 K CA -0.850 55.506 56.287 0.116 0.000 0.868 65 K CB 1.813 34.351 32.500 0.063 0.000 1.083 65 K HN 0.624 nan 8.250 nan 0.000 0.443 66 L N 1.635 122.995 121.223 0.228 0.000 2.559 66 L HA -0.081 4.296 4.340 0.063 0.000 0.282 66 L C 1.404 178.353 176.870 0.131 0.000 1.232 66 L CA 0.888 55.846 54.840 0.196 0.000 0.885 66 L CB -0.187 41.949 42.059 0.127 0.000 1.131 66 L HN 1.084 nan 8.230 nan 0.000 0.498 67 G N 1.920 110.783 108.800 0.105 0.000 2.168 67 G HA2 -0.255 3.742 3.960 0.063 0.000 0.263 67 G HA3 -0.255 3.742 3.960 0.063 0.000 0.263 67 G C 0.119 175.066 174.900 0.079 0.000 0.977 67 G CA -0.021 45.121 45.100 0.070 0.000 0.659 67 G HN 0.658 nan 8.290 nan 0.000 0.533 68 Q N 0.148 120.023 119.800 0.125 0.000 2.327 68 Q HA 0.490 4.868 4.340 0.063 0.000 0.270 68 Q C -0.157 175.957 176.000 0.190 0.000 1.022 68 Q CA -0.722 55.160 55.803 0.132 0.000 0.773 68 Q CB 2.129 30.944 28.738 0.128 0.000 1.251 68 Q HN 0.531 nan 8.270 nan 0.000 0.457 69 E N 3.205 123.469 120.200 0.106 0.000 2.413 69 E HA 0.205 4.593 4.350 0.063 0.000 0.263 69 E C -1.193 175.494 176.600 0.144 0.000 1.015 69 E CA -0.119 56.306 56.400 0.041 0.000 0.916 69 E CB 0.475 30.161 29.700 -0.024 0.000 0.947 69 E HN 0.465 nan 8.360 nan 0.000 0.440 70 F N 0.876 120.832 119.950 0.010 0.000 2.613 70 F HA 0.460 5.013 4.527 0.043 0.000 0.310 70 F C -0.971 174.841 175.800 0.021 0.000 1.085 70 F CA -1.454 56.563 58.000 0.028 0.000 0.945 70 F CB 0.931 39.966 39.000 0.059 0.000 1.298 70 F HN 0.158 nan 8.300 nan 0.000 0.455 71 D N 1.428 121.933 120.400 0.174 0.000 2.341 71 D HA 0.362 5.040 4.640 0.063 0.000 0.245 71 D C -0.900 175.517 176.300 0.196 0.000 1.106 71 D CA 0.248 54.304 54.000 0.093 0.000 0.905 71 D CB 1.255 42.108 40.800 0.089 0.000 1.202 71 D HN 0.729 nan 8.370 nan 0.000 0.426 72 E N 0.089 120.343 120.200 0.091 0.000 2.321 72 E HA 0.253 4.640 4.350 0.063 0.000 0.281 72 E C -1.428 175.198 176.600 0.043 0.000 0.910 72 E CA -0.626 55.843 56.400 0.116 0.000 0.770 72 E CB 1.304 31.038 29.700 0.056 0.000 1.225 72 E HN 0.211 nan 8.360 nan 0.000 0.417 73 T N 2.946 117.528 114.554 0.046 0.000 2.756 73 T HA 0.255 4.643 4.350 0.063 0.000 0.290 73 T C 0.277 174.977 174.700 -0.000 0.000 0.985 73 T CA -0.535 61.571 62.100 0.010 0.000 0.955 73 T CB 0.905 69.783 68.868 0.018 0.000 0.930 73 T HN 0.552 nan 8.240 nan 0.000 0.451 74 T N 0.698 115.224 114.554 -0.047 0.000 2.754 74 T HA 0.478 4.866 4.350 0.063 0.000 0.286 74 T C 1.869 176.551 174.700 -0.029 0.000 0.997 74 T CA -0.314 61.755 62.100 -0.052 0.000 0.982 74 T CB 0.660 69.445 68.868 -0.138 0.000 1.027 74 T HN 0.473 nan 8.240 nan 0.000 0.529 75 A N 1.014 123.832 122.820 -0.003 0.000 1.978 75 A HA -0.089 4.269 4.320 0.063 0.000 0.220 75 A C 1.965 179.549 177.584 -0.001 0.000 1.170 75 A CA 1.709 53.761 52.037 0.024 0.000 0.636 75 A CB -0.879 18.161 19.000 0.067 0.000 0.810 75 A HN 0.984 nan 8.150 nan 0.000 0.448 76 D N -2.570 117.803 120.400 -0.044 0.000 2.339 76 D HA 0.013 4.690 4.640 0.063 0.000 0.217 76 D C 0.331 176.581 176.300 -0.084 0.000 1.050 76 D CA 0.503 54.460 54.000 -0.072 0.000 0.856 76 D CB -0.476 40.254 40.800 -0.116 0.000 0.922 76 D HN 0.326 nan 8.370 nan 0.000 0.518 77 N N 0.096 118.748 118.700 -0.079 0.000 2.926 77 N HA -0.151 4.626 4.740 0.063 0.000 0.249 77 N C -0.967 174.490 175.510 -0.090 0.000 1.100 77 N CA 0.194 53.207 53.050 -0.062 0.000 0.777 77 N CB -1.117 37.349 38.487 -0.035 0.000 1.112 77 N HN 0.250 nan 8.380 nan 0.000 0.552 78 R N 0.330 120.727 120.500 -0.171 0.000 2.490 78 R HA 0.239 4.617 4.340 0.063 0.000 0.280 78 R C -0.130 176.099 176.300 -0.119 0.000 1.077 78 R CA -0.182 55.787 56.100 -0.219 0.000 1.065 78 R CB 0.479 30.432 30.300 -0.579 0.000 1.003 78 R HN -0.032 nan 8.270 nan 0.000 0.470 79 K N 2.019 122.400 120.400 -0.032 0.000 2.266 79 K HA 0.354 4.712 4.320 0.063 0.000 0.274 79 K C -0.776 175.851 176.600 0.046 0.000 1.090 79 K CA -0.119 56.175 56.287 0.012 0.000 0.925 79 K CB 1.576 34.098 32.500 0.037 0.000 1.225 79 K HN 0.657 nan 8.250 nan 0.000 0.458 80 A N 3.009 125.834 122.820 0.008 0.000 2.386 80 A HA 0.731 5.089 4.320 0.063 0.000 0.308 80 A C -0.933 176.629 177.584 -0.037 0.000 1.128 80 A CA -0.802 51.250 52.037 0.026 0.000 0.789 80 A CB 1.068 20.042 19.000 -0.044 0.000 1.325 80 A HN 0.530 nan 8.150 nan 0.000 0.437 81 K N 0.750 121.116 120.400 -0.057 0.000 2.376 81 K HA 0.646 5.004 4.320 0.063 0.000 0.257 81 K C -1.091 175.342 176.600 -0.278 0.000 0.939 81 K CA -0.254 55.928 56.287 -0.174 0.000 0.809 81 K CB 2.075 34.517 32.500 -0.097 0.000 1.121 81 K HN 0.619 nan 8.250 nan 0.000 0.425 82 S N 0.586 115.923 115.700 -0.604 0.000 2.599 82 S HA 0.604 5.112 4.470 0.063 0.000 0.294 82 S C -0.937 173.252 174.600 -0.685 0.000 1.094 82 S CA -0.728 57.080 58.200 -0.654 0.000 0.931 82 S CB 2.143 64.859 63.200 -0.807 0.000 1.093 82 S HN 0.496 nan 8.310 nan 0.000 0.488 83 T N 1.463 115.804 114.554 -0.355 0.000 2.971 83 T HA 0.515 4.903 4.350 0.063 0.000 0.304 83 T C -1.134 173.478 174.700 -0.146 0.000 1.038 83 T CA -0.451 61.553 62.100 -0.160 0.000 1.007 83 T CB 1.371 70.187 68.868 -0.086 0.000 1.055 83 T HN 0.342 nan 8.240 nan 0.000 0.451 84 V N 3.651 123.485 119.914 -0.135 0.000 2.459 84 V HA 0.813 4.971 4.120 0.063 0.000 0.295 84 V C 0.453 176.512 176.094 -0.059 0.000 1.029 84 V CA -0.693 61.488 62.300 -0.199 0.000 0.874 84 V CB 1.734 33.231 31.823 -0.544 0.000 0.985 84 V HN 1.118 nan 8.190 nan 0.000 0.438 85 T N 2.223 116.747 114.554 -0.051 0.000 2.907 85 T HA 0.815 5.203 4.350 0.063 0.000 0.290 85 T C -1.146 173.545 174.700 -0.015 0.000 1.066 85 T CA -0.810 61.286 62.100 -0.008 0.000 1.012 85 T CB 1.960 70.824 68.868 -0.008 0.000 1.184 85 T HN 0.469 nan 8.240 nan 0.000 0.522 86 L N 1.173 122.405 121.223 0.014 0.000 2.349 86 L HA 0.830 5.208 4.340 0.063 0.000 0.278 86 L C -0.846 176.049 176.870 0.042 0.000 0.996 86 L CA -0.592 54.265 54.840 0.030 0.000 0.825 86 L CB 1.314 43.407 42.059 0.057 0.000 1.243 86 L HN 1.123 nan 8.230 nan 0.000 0.412 87 A N 5.189 128.040 122.820 0.051 0.000 2.651 87 A HA 0.733 5.091 4.320 0.063 0.000 0.290 87 A C 0.281 177.906 177.584 0.069 0.000 1.185 87 A CA -0.143 51.925 52.037 0.051 0.000 0.746 87 A CB 0.569 19.589 19.000 0.033 0.000 1.213 87 A HN 2.104 nan 8.150 nan 0.000 0.429 88 A N 1.374 124.239 122.820 0.075 0.000 2.018 88 A HA 0.348 4.705 4.320 0.063 0.000 0.263 88 A C 1.886 179.520 177.584 0.082 0.000 1.361 88 A CA 1.596 53.673 52.037 0.068 0.000 0.737 88 A CB -1.489 17.538 19.000 0.046 0.000 1.189 88 A HN 3.065 nan 8.150 nan 0.000 0.304 89 G N -1.405 107.463 108.800 0.113 0.000 2.162 89 G HA2 0.303 4.301 3.960 0.063 0.000 0.260 89 G HA3 0.303 4.301 3.960 0.063 0.000 0.260 89 G C 0.602 175.639 174.900 0.228 0.000 0.976 89 G CA 1.217 46.377 45.100 0.099 0.000 0.655 89 G HN 2.892 nan 8.290 nan 0.000 0.533 90 A N -0.314 122.681 122.820 0.292 0.000 2.427 90 A HA 0.778 5.136 4.320 0.063 0.000 0.298 90 A C -0.562 177.074 177.584 0.086 0.000 1.036 90 A CA -0.501 51.691 52.037 0.259 0.000 0.701 90 A CB 1.399 20.463 19.000 0.106 0.000 1.250 90 A HN 0.702 nan 8.150 nan 0.000 0.412 91 L N 3.086 124.189 121.223 -0.199 0.000 2.280 91 L HA 0.399 4.777 4.340 0.063 0.000 0.287 91 L C -0.850 175.889 176.870 -0.219 0.000 1.023 91 L CA -0.715 53.904 54.840 -0.368 0.000 0.819 91 L CB 1.348 42.936 42.059 -0.785 0.000 1.212 91 L HN 0.678 nan 8.230 nan 0.000 0.420 92 N N 3.909 122.527 118.700 -0.136 0.000 2.372 92 N HA 0.301 5.079 4.740 0.063 0.000 0.285 92 N C -1.055 174.389 175.510 -0.111 0.000 1.008 92 N CA -0.436 52.556 53.050 -0.097 0.000 0.880 92 N CB 2.483 40.938 38.487 -0.053 0.000 1.239 92 N HN 0.536 nan 8.380 nan 0.000 0.484 93 Q N 1.559 121.294 119.800 -0.108 0.000 2.333 93 Q HA 0.525 4.903 4.340 0.063 0.000 0.267 93 Q C -1.403 174.553 176.000 -0.074 0.000 1.012 93 Q CA -0.709 55.022 55.803 -0.120 0.000 0.824 93 Q CB 1.434 30.092 28.738 -0.134 0.000 1.290 93 Q HN 0.303 nan 8.270 nan 0.000 0.449 94 V N 3.955 123.821 119.914 -0.081 0.000 2.435 94 V HA 0.395 4.553 4.120 0.063 0.000 0.290 94 V C -0.582 175.473 176.094 -0.065 0.000 1.030 94 V CA -0.619 61.655 62.300 -0.044 0.000 0.881 94 V CB 1.527 33.326 31.823 -0.040 0.000 0.983 94 V HN 0.794 nan 8.190 nan 0.000 0.445 95 Q N 4.141 123.944 119.800 0.005 0.000 2.321 95 Q HA 0.552 4.930 4.340 0.063 0.000 0.270 95 Q C -1.354 174.751 176.000 0.176 0.000 1.032 95 Q CA -0.744 55.067 55.803 0.013 0.000 0.784 95 Q CB 1.887 30.629 28.738 0.007 0.000 1.264 95 Q HN 0.746 nan 8.270 nan 0.000 0.448 96 K N 3.564 124.056 120.400 0.152 0.000 2.316 96 K HA 0.623 4.980 4.320 0.063 0.000 0.251 96 K C -1.533 175.271 176.600 0.340 0.000 0.934 96 K CA -0.680 55.732 56.287 0.208 0.000 0.802 96 K CB 1.816 34.335 32.500 0.031 0.000 1.171 96 K HN 0.652 nan 8.250 nan 0.000 0.426 97 W N 1.730 122.995 121.300 -0.059 0.000 3.372 97 W HA 0.414 5.109 4.660 0.059 0.000 0.315 97 W C -0.577 175.916 176.519 -0.043 0.000 1.223 97 W CA -0.633 56.681 57.345 -0.051 0.000 1.202 97 W CB 0.472 29.903 29.460 -0.048 0.000 1.367 97 W HN 0.650 nan 8.180 nan 0.000 0.531 98 N N 0.789 119.440 118.700 -0.082 0.000 1.161 98 N HA -0.252 4.525 4.740 0.063 0.000 0.111 98 N C 1.114 176.487 175.510 -0.228 0.000 0.779 98 N CA 2.781 55.724 53.050 -0.178 0.000 0.845 98 N CB -1.350 36.993 38.487 -0.240 0.000 1.034 98 N HN 1.086 nan 8.380 nan 0.000 0.629 99 G N -0.134 108.509 108.800 -0.262 0.000 3.210 99 G HA2 0.079 4.077 3.960 0.063 0.000 0.220 99 G HA3 0.079 4.077 3.960 0.063 0.000 0.220 99 G C -0.133 174.559 174.900 -0.347 0.000 1.200 99 G CA 0.085 45.037 45.100 -0.246 0.000 0.834 99 G HN 0.388 nan 8.290 nan 0.000 0.524 100 N N 0.658 118.995 118.700 -0.606 0.000 2.466 100 N HA 0.422 5.200 4.740 0.063 0.000 0.294 100 N C -0.977 174.157 175.510 -0.627 0.000 1.129 100 N CA -0.256 52.289 53.050 -0.841 0.000 0.931 100 N CB 2.153 39.532 38.487 -1.846 0.000 1.193 100 N HN 0.257 nan 8.380 nan 0.000 0.500 101 E N -0.068 119.930 120.200 -0.336 0.000 2.308 101 E HA 0.345 4.732 4.350 0.063 0.000 0.275 101 E C -1.624 175.069 176.600 0.154 0.000 0.890 101 E CA -0.485 55.907 56.400 -0.014 0.000 0.754 101 E CB 1.959 31.639 29.700 -0.034 0.000 1.207 101 E HN 0.423 nan 8.360 nan 0.000 0.426 102 T N 1.519 116.248 114.554 0.292 0.000 2.906 102 T HA 0.559 4.947 4.350 0.063 0.000 0.295 102 T C -0.980 173.822 174.700 0.170 0.000 1.061 102 T CA -0.396 61.861 62.100 0.261 0.000 1.000 102 T CB 1.470 70.546 68.868 0.347 0.000 1.103 102 T HN 0.507 nan 8.240 nan 0.000 0.486 103 T N 1.590 116.229 114.554 0.142 0.000 2.855 103 T HA 0.761 5.149 4.350 0.063 0.000 0.281 103 T C -0.422 174.310 174.700 0.054 0.000 1.007 103 T CA -0.769 61.373 62.100 0.071 0.000 1.009 103 T CB 0.816 69.707 68.868 0.038 0.000 0.983 103 T HN 0.513 nan 8.240 nan 0.000 0.455 104 I N 2.250 122.823 120.570 0.006 0.000 2.448 104 I HA 0.339 4.547 4.170 0.063 0.000 0.281 104 I C -0.246 175.835 176.117 -0.059 0.000 1.027 104 I CA -0.757 60.523 61.300 -0.033 0.000 1.111 104 I CB 1.518 39.501 38.000 -0.029 0.000 1.236 104 I HN 0.494 nan 8.210 nan 0.000 0.452 105 K N 6.809 127.176 120.400 -0.055 0.000 2.293 105 K HA 0.548 4.906 4.320 0.063 0.000 0.267 105 K C -0.611 175.957 176.600 -0.054 0.000 1.010 105 K CA -0.729 55.526 56.287 -0.054 0.000 0.875 105 K CB 1.663 34.147 32.500 -0.027 0.000 1.106 105 K HN 0.446 nan 8.250 nan 0.000 0.450 106 R N 2.613 123.066 120.500 -0.078 0.000 2.198 106 R HA 0.206 4.584 4.340 0.063 0.000 0.339 106 R C -0.380 175.983 176.300 0.106 0.000 1.020 106 R CA -0.433 55.638 56.100 -0.048 0.000 0.864 106 R CB 1.058 31.262 30.300 -0.159 0.000 1.105 106 R HN 0.349 nan 8.270 nan 0.000 0.463 107 K N 4.184 124.633 120.400 0.083 0.000 2.292 107 K HA 0.346 4.703 4.320 0.063 0.000 0.257 107 K C -0.854 175.755 176.600 0.015 0.000 0.940 107 K CA -0.620 55.722 56.287 0.091 0.000 0.811 107 K CB 1.136 33.662 32.500 0.043 0.000 1.120 107 K HN 0.415 nan 8.250 nan 0.000 0.428 108 L N 4.180 125.374 121.223 -0.048 0.000 2.290 108 L HA 0.392 4.770 4.340 0.063 0.000 0.284 108 L C -0.761 176.089 176.870 -0.034 0.000 1.078 108 L CA -0.893 53.874 54.840 -0.121 0.000 0.815 108 L CB 1.430 43.328 42.059 -0.269 0.000 1.162 108 L HN 0.303 nan 8.230 nan 0.000 0.435 109 V N 1.839 121.757 119.914 0.007 0.000 2.488 109 V HA 0.138 4.295 4.120 0.063 0.000 0.293 109 V C -0.680 175.441 176.094 0.046 0.000 1.027 109 V CA -0.840 61.474 62.300 0.023 0.000 0.862 109 V CB 1.425 33.264 31.823 0.026 0.000 1.008 109 V HN 0.719 nan 8.190 nan 0.000 0.428 110 D N 4.678 125.098 120.400 0.034 0.000 3.137 110 D HA -0.102 4.576 4.640 0.063 0.000 0.196 110 D C 1.364 177.702 176.300 0.063 0.000 1.270 110 D CA 2.194 56.217 54.000 0.038 0.000 0.716 110 D CB -0.650 40.167 40.800 0.028 0.000 0.891 110 D HN 1.371 nan 8.370 nan 0.000 0.396 111 G N 0.117 108.973 108.800 0.092 0.000 2.179 111 G HA2 -0.360 3.638 3.960 0.063 0.000 0.260 111 G HA3 -0.360 3.638 3.960 0.063 0.000 0.260 111 G C 0.358 175.405 174.900 0.244 0.000 0.977 111 G CA 0.644 45.812 45.100 0.114 0.000 0.641 111 G HN 0.564 nan 8.290 nan 0.000 0.533 112 K N -0.764 119.806 120.400 0.283 0.000 2.395 112 K HA 0.728 5.085 4.320 0.063 0.000 0.247 112 K C -0.518 176.212 176.600 0.217 0.000 0.973 112 K CA -0.951 55.531 56.287 0.324 0.000 0.828 112 K CB 2.063 34.661 32.500 0.163 0.000 1.272 112 K HN 0.119 nan 8.250 nan 0.000 0.439 113 M N 2.647 122.291 119.600 0.073 0.000 2.125 113 M HA 0.263 4.781 4.480 0.063 0.000 0.321 113 M C -1.518 174.789 176.300 0.011 0.000 0.983 113 M CA -0.866 54.310 55.300 -0.207 0.000 0.934 113 M CB 1.314 33.455 32.600 -0.765 0.000 1.542 113 M HN 0.270 nan 8.290 nan 0.000 0.424 114 V N 6.052 125.970 119.914 0.007 0.000 2.364 114 V HA 0.356 4.514 4.120 0.063 0.000 0.272 114 V C -0.388 175.715 176.094 0.016 0.000 1.036 114 V CA -0.665 61.654 62.300 0.031 0.000 0.880 114 V CB 1.206 33.041 31.823 0.019 0.000 0.991 114 V HN 0.621 nan 8.190 nan 0.000 0.460 115 V N 4.747 124.681 119.914 0.035 0.000 2.328 115 V HA 0.379 4.536 4.120 0.063 0.000 0.278 115 V C 0.095 176.170 176.094 -0.031 0.000 1.021 115 V CA -0.529 61.770 62.300 -0.001 0.000 0.838 115 V CB 1.439 33.280 31.823 0.029 0.000 0.999 115 V HN 0.931 nan 8.190 nan 0.000 0.447 116 E N 3.505 123.677 120.200 -0.046 0.000 2.156 116 E HA 0.491 4.878 4.350 0.063 0.000 0.279 116 E C -1.305 175.237 176.600 -0.097 0.000 0.965 116 E CA -0.423 55.941 56.400 -0.060 0.000 0.789 116 E CB 1.151 30.833 29.700 -0.030 0.000 1.098 116 E HN 0.772 nan 8.360 nan 0.000 0.397 117 C N 4.356 123.546 119.300 -0.184 0.000 2.379 117 C HA 0.536 5.033 4.460 0.063 0.000 0.323 117 C C -0.441 174.453 174.990 -0.160 0.000 1.262 117 C CA -0.873 57.964 59.018 -0.302 0.000 1.581 117 C CB 0.609 27.842 27.740 -0.846 0.000 2.221 117 C HN 0.709 nan 8.230 nan 0.000 0.497 118 K N 2.339 122.794 120.400 0.092 0.000 2.443 118 K HA 0.705 5.063 4.320 0.063 0.000 0.252 118 K C -1.027 175.760 176.600 0.312 0.000 0.933 118 K CA -0.439 55.965 56.287 0.195 0.000 0.792 118 K CB 1.832 34.392 32.500 0.100 0.000 1.185 118 K HN 0.547 nan 8.250 nan 0.000 0.425 119 M N 3.251 123.028 119.600 0.295 0.000 2.124 119 M HA 0.505 5.023 4.480 0.063 0.000 0.280 119 M C -0.209 176.155 176.300 0.106 0.000 0.954 119 M CA 0.177 55.590 55.300 0.188 0.000 0.958 119 M CB 0.925 33.585 32.600 0.101 0.000 1.611 119 M HN 0.817 nan 8.290 nan 0.000 0.449 120 A N 2.948 125.809 122.820 0.067 0.000 5.123 120 A HA -0.323 4.035 4.320 0.063 0.000 0.337 120 A C 1.242 178.854 177.584 0.047 0.000 1.775 120 A CA 2.610 54.669 52.037 0.037 0.000 0.704 120 A CB -2.393 16.617 19.000 0.016 0.000 1.426 120 A HN 1.792 nan 8.150 nan 0.000 0.391 121 S N -1.230 114.495 115.700 0.043 0.000 2.535 121 S HA 0.480 4.987 4.470 0.063 0.000 0.214 121 S C 0.345 174.981 174.600 0.060 0.000 0.980 121 S CA 0.627 58.852 58.200 0.042 0.000 0.907 121 S CB 0.085 63.302 63.200 0.028 0.000 0.790 121 S HN 1.275 nan 8.310 nan 0.000 0.510 122 V N 2.690 122.656 119.914 0.087 0.000 2.432 122 V HA 0.420 4.578 4.120 0.063 0.000 0.275 122 V C -0.334 175.850 176.094 0.150 0.000 1.043 122 V CA -0.477 61.893 62.300 0.118 0.000 0.925 122 V CB 1.356 33.265 31.823 0.142 0.000 0.985 122 V HN 0.315 nan 8.190 nan 0.000 0.466 123 V N 4.920 124.899 119.914 0.108 0.000 2.448 123 V HA 0.421 4.579 4.120 0.063 0.000 0.295 123 V C -0.140 175.986 176.094 0.053 0.000 1.025 123 V CA -0.536 61.807 62.300 0.072 0.000 0.859 123 V CB 1.650 33.498 31.823 0.041 0.000 0.988 123 V HN 0.997 nan 8.190 nan 0.000 0.431 124 C N 4.380 123.671 119.300 -0.015 0.000 2.417 124 C HA 0.847 5.344 4.460 0.063 0.000 0.324 124 C C 0.261 175.207 174.990 -0.073 0.000 1.240 124 C CA 0.056 59.054 59.018 -0.033 0.000 1.632 124 C CB 1.023 28.701 27.740 -0.103 0.000 2.241 124 C HN 0.955 nan 8.230 nan 0.000 0.499 125 T N 6.500 121.031 114.554 -0.038 0.000 2.812 125 T HA 0.587 4.975 4.350 0.063 0.000 0.282 125 T C -0.815 173.844 174.700 -0.067 0.000 0.990 125 T CA -0.559 61.513 62.100 -0.047 0.000 0.960 125 T CB 0.763 69.616 68.868 -0.025 0.000 0.948 125 T HN 0.730 nan 8.240 nan 0.000 0.438 126 R N 3.025 123.484 120.500 -0.070 0.000 2.480 126 R HA 0.537 4.914 4.340 0.063 0.000 0.306 126 R C -0.939 175.310 176.300 -0.085 0.000 0.958 126 R CA -0.882 55.136 56.100 -0.136 0.000 0.861 126 R CB 1.758 31.975 30.300 -0.138 0.000 1.171 126 R HN 0.469 nan 8.270 nan 0.000 0.445 127 I N 3.611 124.061 120.570 -0.200 0.000 2.354 127 I HA 0.372 4.580 4.170 0.063 0.000 0.292 127 I C -0.448 175.537 176.117 -0.219 0.000 0.989 127 I CA -1.061 60.187 61.300 -0.087 0.000 1.188 127 I CB 0.611 38.580 38.000 -0.051 0.000 1.342 127 I HN 0.445 nan 8.210 nan 0.000 0.457 128 Y N 3.218 123.545 120.300 0.044 0.000 2.468 128 Y HA 0.479 5.070 4.550 0.067 0.000 0.342 128 Y C 0.376 176.440 175.900 0.274 0.000 1.021 128 Y CA -0.870 57.319 58.100 0.148 0.000 1.079 128 Y CB 1.669 40.237 38.460 0.180 0.000 1.226 128 Y HN 0.477 nan 8.280 nan 0.000 0.460 129 E N 1.717 122.144 120.200 0.377 0.000 2.171 129 E HA 0.251 4.639 4.350 0.063 0.000 0.271 129 E C -1.025 175.700 176.600 0.209 0.000 0.916 129 E CA -1.177 55.388 56.400 0.275 0.000 0.774 129 E CB 1.504 31.275 29.700 0.119 0.000 1.128 129 E HN 0.442 nan 8.360 nan 0.000 0.403 130 K N 2.577 122.990 120.400 0.021 0.000 2.451 130 K HA 0.099 4.457 4.320 0.063 0.000 0.280 130 K C -0.424 176.027 176.600 -0.247 0.000 1.020 130 K CA -0.092 55.907 56.287 -0.480 0.000 1.008 130 K CB 0.308 32.381 32.500 -0.713 0.000 0.917 130 K HN 0.310 nan 8.250 nan 0.000 0.478 131 V N 0.000 119.759 119.914 -0.259 0.000 2.409 131 V HA 0.000 4.158 4.120 0.063 0.000 0.244 131 V CA 0.000 62.214 62.300 -0.143 0.000 1.235 131 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556