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 3fbf_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFPE 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 0.000 176.910 176.870 0.067 0.000 1.165 1 L CA 0.000 54.881 54.840 0.068 0.000 0.813 1 L CB 0.000 42.090 42.059 0.052 0.000 0.961 2 Q N 3.747 123.599 119.800 0.086 0.000 2.528 2 Q HA 0.707 5.047 4.340 -0.000 0.000 0.289 2 Q C -1.136 174.906 176.000 0.069 0.000 1.091 2 Q CA -1.216 54.626 55.803 0.066 0.000 0.797 2 Q CB 2.794 31.563 28.738 0.052 0.000 1.466 2 Q HN 0.394 nan 8.270 nan 0.000 0.436 3 R N 0.312 120.842 120.500 0.050 0.000 2.664 3 R HA 0.688 5.028 4.340 -0.000 0.000 0.286 3 R C -0.797 175.527 176.300 0.040 0.000 0.967 3 R CA -0.495 55.633 56.100 0.047 0.000 0.933 3 R CB 2.189 32.509 30.300 0.033 0.000 1.146 3 R HN 0.617 nan 8.270 nan 0.000 0.468 4 T N 1.252 115.833 114.554 0.045 0.000 2.894 4 T HA 0.462 4.812 4.350 -0.000 0.000 0.309 4 T C -1.522 173.231 174.700 0.089 0.000 1.208 4 T CA -0.632 61.496 62.100 0.047 0.000 1.016 4 T CB 1.540 70.399 68.868 -0.014 0.000 1.192 4 T HN 0.407 nan 8.240 nan 0.000 0.491 5 L N 4.189 125.484 121.223 0.119 0.000 2.309 5 L HA 0.884 5.224 4.340 -0.000 0.000 0.282 5 L C -1.213 175.749 176.870 0.152 0.000 1.036 5 L CA -0.380 54.567 54.840 0.178 0.000 0.806 5 L CB 1.330 43.560 42.059 0.284 0.000 1.220 5 L HN 0.470 nan 8.230 nan 0.000 0.429 6 V N 5.977 125.977 119.914 0.143 0.000 2.588 6 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 6 V C -0.376 175.755 176.094 0.062 0.000 1.042 6 V CA -0.538 61.838 62.300 0.127 0.000 0.877 6 V CB 1.987 33.945 31.823 0.226 0.000 0.996 6 V HN 0.605 nan 8.190 nan 0.000 0.425 7 L N 5.303 126.563 121.223 0.062 0.000 2.334 7 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 7 L C -0.648 176.242 176.870 0.033 0.000 1.014 7 L CA -0.603 54.191 54.840 -0.075 0.000 0.815 7 L CB 2.049 43.955 42.059 -0.255 0.000 1.268 7 L HN 0.420 nan 8.230 nan 0.000 0.428 8 I N 2.837 123.440 120.570 0.054 0.000 2.328 8 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 8 I C 0.028 176.259 176.117 0.190 0.000 1.012 8 I CA -0.652 60.715 61.300 0.110 0.000 1.195 8 I CB 1.281 39.333 38.000 0.088 0.000 1.350 8 I HN 0.615 nan 8.210 nan 0.000 0.464 9 K N 6.900 127.388 120.400 0.147 0.000 2.120 9 K HA 0.239 4.559 4.320 -0.000 0.000 0.245 9 K C -1.666 175.053 176.600 0.198 0.000 1.024 9 K CA -1.334 55.014 56.287 0.101 0.000 0.906 9 K CB 0.441 33.031 32.500 0.150 0.000 1.051 9 K HN 0.215 nan 8.250 nan 0.000 0.491 10 P HA -0.172 nan 4.420 nan 0.000 0.222 10 P C 0.319 177.769 177.300 0.251 0.000 1.147 10 P CA 1.161 64.310 63.100 0.081 0.000 0.790 10 P CB 0.065 31.624 31.700 -0.235 0.000 0.780 11 D N -0.086 120.501 120.400 0.312 0.000 2.178 11 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 11 D C 1.786 178.199 176.300 0.189 0.000 0.974 11 D CA 1.320 55.495 54.000 0.292 0.000 0.841 11 D CB -1.131 39.856 40.800 0.313 0.000 0.953 11 D HN 0.095 nan 8.370 nan 0.000 0.478 12 A N 0.239 123.153 122.820 0.158 0.000 1.940 12 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 12 A C 2.049 179.600 177.584 -0.055 0.000 1.176 12 A CA 1.086 53.126 52.037 0.005 0.000 0.631 12 A CB -1.085 17.855 19.000 -0.101 0.000 0.814 12 A HN 0.219 nan 8.150 nan 0.000 0.446 13 F N -0.331 119.661 119.950 0.070 0.000 2.206 13 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 13 F C 2.496 178.333 175.800 0.061 0.000 1.090 13 F CA 1.333 59.377 58.000 0.073 0.000 1.323 13 F CB -0.141 38.913 39.000 0.090 0.000 1.028 13 F HN 0.197 nan 8.300 nan 0.000 0.492 14 E N 0.610 120.958 120.200 0.246 0.000 2.072 14 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 14 E C 1.846 178.508 176.600 0.104 0.000 0.985 14 E CA 1.019 57.514 56.400 0.158 0.000 0.801 14 E CB -0.041 29.748 29.700 0.149 0.000 0.750 14 E HN 0.379 nan 8.360 nan 0.000 0.452 15 R N -0.363 120.188 120.500 0.084 0.000 2.359 15 R HA 0.139 4.479 4.340 -0.000 0.000 0.231 15 R C 0.324 176.638 176.300 0.023 0.000 0.913 15 R CA 0.218 56.346 56.100 0.048 0.000 1.075 15 R CB 0.425 30.749 30.300 0.040 0.000 1.087 15 R HN -0.096 nan 8.270 nan 0.000 0.515 16 S N 0.622 116.333 115.700 0.018 0.000 3.682 16 S HA -0.125 4.345 4.470 -0.000 0.000 0.354 16 S C 0.345 174.919 174.600 -0.044 0.000 1.034 16 S CA 0.436 58.627 58.200 -0.014 0.000 1.084 16 S CB -1.235 61.968 63.200 0.004 0.000 0.903 16 S HN 0.394 nan 8.310 nan 0.000 0.470 17 L N -0.418 120.763 121.223 -0.069 0.000 2.910 17 L HA 0.178 4.518 4.340 -0.000 0.000 0.252 17 L C 1.813 178.616 176.870 -0.112 0.000 1.195 17 L CA -0.134 54.666 54.840 -0.067 0.000 1.003 17 L CB 0.240 42.277 42.059 -0.036 0.000 1.328 17 L HN 0.295 nan 8.230 nan 0.000 0.540 18 V N 0.685 120.480 119.914 -0.198 0.000 2.233 18 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 18 V C 2.732 178.754 176.094 -0.119 0.000 1.050 18 V CA 2.327 64.476 62.300 -0.253 0.000 1.010 18 V CB -0.732 30.844 31.823 -0.411 0.000 0.637 18 V HN 0.576 nan 8.190 nan 0.000 0.444 19 A N -0.108 122.660 122.820 -0.087 0.000 1.930 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 19 A C 2.187 179.755 177.584 -0.027 0.000 1.175 19 A CA 1.898 53.910 52.037 -0.042 0.000 0.627 19 A CB -0.548 18.432 19.000 -0.034 0.000 0.815 19 A HN 0.610 nan 8.150 nan 0.000 0.443 20 E N 0.594 120.775 120.200 -0.033 0.000 2.049 20 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 20 E C 1.652 178.241 176.600 -0.018 0.000 1.007 20 E CA 2.007 58.394 56.400 -0.022 0.000 0.809 20 E CB -0.452 29.234 29.700 -0.023 0.000 0.749 20 E HN 0.643 nan 8.360 nan 0.000 0.450 21 I N -0.253 120.303 120.570 -0.023 0.000 2.163 21 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 21 I C 2.639 178.758 176.117 0.003 0.000 1.081 21 I CA 1.386 62.679 61.300 -0.013 0.000 1.353 21 I CB -0.307 37.684 38.000 -0.014 0.000 1.054 21 I HN 0.210 nan 8.210 nan 0.000 0.407 22 M N 0.323 119.935 119.600 0.020 0.000 2.159 22 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 22 M C 2.331 178.655 176.300 0.041 0.000 1.063 22 M CA 1.935 57.277 55.300 0.069 0.000 1.110 22 M CB -0.771 31.882 32.600 0.088 0.000 1.374 22 M HN 0.378 nan 8.290 nan 0.000 0.411 23 G N -0.024 108.787 108.800 0.017 0.000 2.448 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 23 G C 1.679 176.578 174.900 -0.002 0.000 1.127 23 G CA 0.431 45.536 45.100 0.009 0.000 0.766 23 G HN 0.384 nan 8.290 nan 0.000 0.552 24 R N -0.358 120.136 120.500 -0.010 0.000 2.115 24 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 24 R C 2.469 178.755 176.300 -0.023 0.000 1.100 24 R CA 0.673 56.764 56.100 -0.015 0.000 0.980 24 R CB -0.255 30.035 30.300 -0.016 0.000 0.875 24 R HN 0.393 nan 8.270 nan 0.000 0.445 25 I N 0.505 121.039 120.570 -0.060 0.000 2.286 25 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 25 I C 2.532 178.620 176.117 -0.048 0.000 1.104 25 I CA 1.087 62.311 61.300 -0.127 0.000 1.397 25 I CB -0.225 37.513 38.000 -0.436 0.000 1.072 25 I HN 0.222 nan 8.210 nan 0.000 0.417 26 E N 1.527 121.713 120.200 -0.022 0.000 2.110 26 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 26 E C 2.039 178.635 176.600 -0.007 0.000 0.988 26 E CA 1.181 57.593 56.400 0.021 0.000 0.804 26 E CB 0.163 29.889 29.700 0.043 0.000 0.745 26 E HN 0.325 nan 8.360 nan 0.000 0.458 27 K N 0.283 120.675 120.400 -0.013 0.000 2.288 27 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 27 K C 1.821 178.391 176.600 -0.050 0.000 1.048 27 K CA 0.666 56.937 56.287 -0.026 0.000 0.956 27 K CB 0.024 32.513 32.500 -0.018 0.000 0.746 27 K HN -0.003 nan 8.250 nan 0.000 0.461 28 K N 1.187 121.560 120.400 -0.045 0.000 2.458 28 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 28 K C -0.024 176.386 176.600 -0.317 0.000 1.024 28 K CA 0.150 56.376 56.287 -0.101 0.000 1.108 28 K CB -0.143 32.374 32.500 0.028 0.000 0.846 28 K HN 0.142 nan 8.250 nan 0.000 0.518 29 N N -0.480 118.079 118.700 -0.235 0.000 2.862 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 29 N C -1.163 174.116 175.510 -0.384 0.000 1.116 29 N CA -0.123 52.761 53.050 -0.276 0.000 0.727 29 N CB -0.972 37.346 38.487 -0.281 0.000 1.083 29 N HN 0.047 nan 8.380 nan 0.000 0.555 30 F N 1.133 121.049 119.950 -0.057 0.000 2.377 30 F HA 0.465 4.992 4.527 -0.000 0.000 0.328 30 F C 0.908 176.759 175.800 0.085 0.000 1.094 30 F CA -0.115 57.870 58.000 -0.026 0.000 1.093 30 F CB 0.909 39.817 39.000 -0.153 0.000 1.214 30 F HN -0.238 nan 8.300 nan 0.000 0.518 31 K N 3.152 123.772 120.400 0.368 0.000 2.259 31 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 31 K C -0.715 176.056 176.600 0.285 0.000 0.936 31 K CA -0.577 55.869 56.287 0.266 0.000 0.810 31 K CB 2.411 34.992 32.500 0.135 0.000 1.143 31 K HN 0.562 nan 8.250 nan 0.000 0.427 32 I N 3.283 123.948 120.570 0.158 0.000 2.483 32 I HA -0.079 4.091 4.170 -0.000 0.000 0.291 32 I C 1.601 177.670 176.117 -0.079 0.000 1.112 32 I CA -0.173 61.087 61.300 -0.065 0.000 1.350 32 I CB 0.343 38.293 38.000 -0.082 0.000 1.419 32 I HN 0.307 nan 8.210 nan 0.000 0.523 33 V N 4.606 124.444 119.914 -0.126 0.000 2.255 33 V HA -0.098 4.022 4.120 -0.000 0.000 0.243 33 V C 1.023 176.993 176.094 -0.206 0.000 1.038 33 V CA 1.498 63.719 62.300 -0.133 0.000 1.008 33 V CB -0.399 31.347 31.823 -0.128 0.000 0.645 33 V HN 0.891 nan 8.190 nan 0.000 0.449 34 S N -0.817 114.671 115.700 -0.354 0.000 2.651 34 S HA 0.789 5.259 4.470 -0.000 0.000 0.279 34 S C -0.887 173.482 174.600 -0.384 0.000 1.148 34 S CA -0.690 57.262 58.200 -0.414 0.000 0.837 34 S CB 2.654 65.474 63.200 -0.633 0.000 1.138 34 S HN 0.334 nan 8.310 nan 0.000 0.478 35 M N 1.171 120.723 119.600 -0.079 0.000 2.307 35 M HA 0.506 4.986 4.480 -0.000 0.000 0.279 35 M C -2.533 173.918 176.300 0.252 0.000 1.080 35 M CA -0.256 55.139 55.300 0.158 0.000 0.964 35 M CB 1.630 34.238 32.600 0.015 0.000 1.825 35 M HN 0.826 nan 8.290 nan 0.000 0.489 36 K N 3.685 124.248 120.400 0.272 0.000 2.324 36 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 36 K C -1.805 174.714 176.600 -0.135 0.000 0.932 36 K CA -0.559 55.683 56.287 -0.075 0.000 0.799 36 K CB 2.580 34.834 32.500 -0.411 0.000 1.154 36 K HN 0.592 nan 8.250 nan 0.000 0.425 37 F N 3.473 123.237 119.950 -0.310 0.000 2.332 37 F HA 0.382 4.909 4.527 -0.000 0.000 0.368 37 F C -1.378 174.257 175.800 -0.275 0.000 1.110 37 F CA -0.853 57.038 58.000 -0.180 0.000 1.087 37 F CB 0.498 39.467 39.000 -0.051 0.000 1.235 37 F HN 0.461 nan 8.300 nan 0.000 0.470 38 W N 5.395 126.296 121.300 -0.665 0.000 2.308 38 W HA 0.322 4.982 4.660 -0.000 0.000 0.311 38 W C 1.313 177.235 176.519 -0.996 0.000 1.088 38 W CA -0.639 56.328 57.345 -0.629 0.000 1.309 38 W CB 1.039 30.322 29.460 -0.296 0.000 1.229 38 W HN 0.649 nan 8.180 nan 0.000 0.427 39 S N 1.395 116.668 115.700 -0.712 0.000 2.442 39 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 39 S C 0.585 175.008 174.600 -0.295 0.000 1.007 39 S CA 0.781 58.667 58.200 -0.523 0.000 0.965 39 S CB 0.058 63.166 63.200 -0.153 0.000 0.773 39 S HN 0.515 nan 8.310 nan 0.000 0.504 40 K N 0.386 120.682 120.400 -0.173 0.000 2.635 40 K HA 0.513 4.833 4.320 -0.000 0.000 0.266 40 K C -1.490 175.070 176.600 -0.067 0.000 1.033 40 K CA -0.338 55.872 56.287 -0.127 0.000 0.919 40 K CB 1.506 33.950 32.500 -0.093 0.000 1.289 40 K HN 0.188 nan 8.250 nan 0.000 0.463 41 A N 5.298 128.036 122.820 -0.137 0.000 2.451 41 A HA 0.347 4.667 4.320 -0.000 0.000 0.266 41 A C -2.233 175.211 177.584 -0.232 0.000 1.119 41 A CA -1.016 50.869 52.037 -0.253 0.000 0.786 41 A CB -0.366 18.441 19.000 -0.321 0.000 1.061 41 A HN 0.464 nan 8.150 nan 0.000 0.503 42 P HA -0.095 nan 4.420 nan 0.000 0.261 42 P C 0.873 178.035 177.300 -0.230 0.000 1.158 42 P CA 0.409 63.388 63.100 -0.201 0.000 0.758 42 P CB 0.341 31.907 31.700 -0.224 0.000 0.763 43 R N 4.072 124.479 120.500 -0.155 0.000 2.148 43 R HA -0.121 4.219 4.340 -0.000 0.000 0.223 43 R C 1.797 178.017 176.300 -0.134 0.000 1.088 43 R CA 1.444 57.464 56.100 -0.134 0.000 0.985 43 R CB -0.207 30.038 30.300 -0.092 0.000 0.880 43 R HN 0.613 nan 8.270 nan 0.000 0.451 44 N N 0.132 118.746 118.700 -0.144 0.000 2.244 44 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 44 N C 1.578 176.960 175.510 -0.213 0.000 1.016 44 N CA 0.689 53.660 53.050 -0.132 0.000 0.866 44 N CB -0.161 38.259 38.487 -0.112 0.000 0.980 44 N HN 0.072 nan 8.380 nan 0.000 0.430 45 L N 1.662 122.669 121.223 -0.361 0.000 2.012 45 L HA -0.076 4.263 4.340 -0.000 0.000 0.210 45 L C 2.498 179.058 176.870 -0.517 0.000 1.073 45 L CA 1.078 55.540 54.840 -0.630 0.000 0.748 45 L CB -0.888 40.556 42.059 -1.024 0.000 0.891 45 L HN 0.174 nan 8.230 nan 0.000 0.431 46 I N -0.505 119.879 120.570 -0.310 0.000 2.179 46 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 46 I C 2.500 178.657 176.117 0.067 0.000 1.088 46 I CA 1.194 62.457 61.300 -0.062 0.000 1.357 46 I CB -1.083 36.890 38.000 -0.045 0.000 1.051 46 I HN 0.387 nan 8.210 nan 0.000 0.409 47 E N 0.288 120.508 120.200 0.033 0.000 2.058 47 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 47 E C 2.260 178.984 176.600 0.207 0.000 0.997 47 E CA 1.393 57.913 56.400 0.198 0.000 0.801 47 E CB -0.036 29.765 29.700 0.169 0.000 0.746 47 E HN 0.521 nan 8.360 nan 0.000 0.450 48 Q N -0.651 119.168 119.800 0.031 0.000 2.020 48 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 48 Q C 2.157 178.158 176.000 0.003 0.000 0.982 48 Q CA 1.774 57.565 55.803 -0.020 0.000 0.838 48 Q CB -0.339 28.316 28.738 -0.138 0.000 0.899 48 Q HN 0.455 nan 8.270 nan 0.000 0.423 49 H N -0.577 118.404 119.070 -0.148 0.000 2.292 49 H HA -0.216 4.340 4.556 -0.000 0.000 0.292 49 H C 0.913 176.152 175.328 -0.148 0.000 1.100 49 H CA 2.045 57.987 56.048 -0.175 0.000 1.238 49 H CB -0.073 29.583 29.762 -0.176 0.000 1.355 49 H HN 0.281 nan 8.280 nan 0.000 0.484 50 Y N 0.908 121.431 120.300 0.371 0.000 2.493 50 Y HA 0.028 4.578 4.550 -0.000 0.000 0.275 50 Y C 2.125 178.268 175.900 0.406 0.000 1.183 50 Y CA -0.004 58.372 58.100 0.459 0.000 1.258 50 Y CB 0.209 38.937 38.460 0.446 0.000 1.108 50 Y HN 0.267 nan 8.280 nan 0.000 0.521 51 K N 1.380 121.973 120.400 0.321 0.000 2.184 51 K HA -0.357 3.962 4.320 -0.000 0.000 0.210 51 K C 1.399 178.022 176.600 0.038 0.000 1.048 51 K CA 2.432 58.797 56.287 0.130 0.000 0.931 51 K CB -0.188 32.332 32.500 0.033 0.000 0.718 51 K HN 0.397 nan 8.250 nan 0.000 0.465 52 E N -0.148 120.080 120.200 0.045 0.000 2.478 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 52 E C 1.079 177.564 176.600 -0.192 0.000 1.046 52 E CA 0.705 57.044 56.400 -0.101 0.000 0.870 52 E CB 0.120 29.728 29.700 -0.154 0.000 0.818 52 E HN 0.484 nan 8.360 nan 0.000 0.527 53 H N -1.527 117.618 119.070 0.126 0.000 2.705 53 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 53 H C 1.732 176.991 175.328 -0.115 0.000 0.998 53 H CA 0.808 56.927 56.048 0.119 0.000 1.193 53 H CB 0.511 30.489 29.762 0.361 0.000 1.485 53 H HN 0.223 nan 8.280 nan 0.000 0.521 54 S N 0.838 116.339 115.700 -0.330 0.000 2.520 54 S HA -0.164 4.306 4.470 -0.000 0.000 0.249 54 S C 1.562 175.772 174.600 -0.651 0.000 0.983 54 S CA 1.394 58.898 58.200 -1.160 0.000 0.958 54 S CB 0.030 62.653 63.200 -0.963 0.000 0.750 54 S HN 0.210 nan 8.310 nan 0.000 0.527 55 E N 0.110 120.122 120.200 -0.315 0.000 2.511 55 E HA 0.210 4.560 4.350 -0.000 0.000 0.209 55 E C 0.255 176.755 176.600 -0.166 0.000 0.986 55 E CA -0.104 56.173 56.400 -0.204 0.000 0.974 55 E CB 0.258 29.869 29.700 -0.149 0.000 1.030 55 E HN 0.500 nan 8.360 nan 0.000 0.490 56 Q N -0.236 119.434 119.800 -0.215 0.000 2.382 56 Q HA 0.117 4.457 4.340 -0.000 0.000 0.229 56 Q C 1.264 177.074 176.000 -0.316 0.000 1.006 56 Q CA 0.519 56.113 55.803 -0.349 0.000 0.916 56 Q CB 1.116 29.398 28.738 -0.760 0.000 1.235 56 Q HN 0.172 nan 8.270 nan 0.000 0.512 57 S N -0.149 115.384 115.700 -0.279 0.000 2.428 57 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 57 S C 1.567 176.141 174.600 -0.044 0.000 1.014 57 S CA 1.205 59.344 58.200 -0.102 0.000 0.957 57 S CB -0.501 62.685 63.200 -0.023 0.000 0.784 57 S HN 0.667 nan 8.310 nan 0.000 0.499 58 Y N -0.250 120.088 120.300 0.064 0.000 2.529 58 Y HA 0.391 4.941 4.550 -0.000 0.000 0.290 58 Y C 1.668 177.586 175.900 0.030 0.000 1.177 58 Y CA -1.241 56.871 58.100 0.020 0.000 1.305 58 Y CB -1.062 37.381 38.460 -0.029 0.000 1.047 58 Y HN 0.209 nan 8.280 nan 0.000 0.522 59 F N 2.313 122.193 119.950 -0.117 0.000 2.087 59 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 59 F C 1.886 177.709 175.800 0.039 0.000 1.100 59 F CA 2.234 60.225 58.000 -0.015 0.000 1.226 59 F CB -0.260 38.705 39.000 -0.059 0.000 0.983 59 F HN 0.076 nan 8.300 nan 0.000 0.479 60 N N 0.429 119.093 118.700 -0.059 0.000 2.216 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 60 N C 1.372 176.811 175.510 -0.117 0.000 1.017 60 N CA 1.445 54.407 53.050 -0.147 0.000 0.861 60 N CB -0.527 37.965 38.487 0.008 0.000 0.986 60 N HN 0.388 nan 8.380 nan 0.000 0.428 61 D N 0.845 121.226 120.400 -0.032 0.000 2.117 61 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 61 D C 2.048 178.341 176.300 -0.012 0.000 0.982 61 D CA 0.260 54.255 54.000 -0.007 0.000 0.828 61 D CB -0.331 40.483 40.800 0.023 0.000 0.967 61 D HN 0.096 nan 8.370 nan 0.000 0.464 62 L N 0.879 122.080 121.223 -0.037 0.000 1.990 62 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 62 L C 2.163 178.985 176.870 -0.079 0.000 1.072 62 L CA 1.760 56.559 54.840 -0.070 0.000 0.755 62 L CB -0.889 41.080 42.059 -0.150 0.000 0.889 62 L HN 0.072 nan 8.230 nan 0.000 0.432 63 C N -0.153 119.008 119.300 -0.232 0.000 2.429 63 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 63 C C 2.373 177.286 174.990 -0.129 0.000 1.262 63 C CA 0.666 59.551 59.018 -0.222 0.000 1.733 63 C CB -1.212 26.292 27.740 -0.394 0.000 2.010 63 C HN 0.591 nan 8.230 nan 0.000 0.483 64 D N 0.105 120.450 120.400 -0.092 0.000 2.149 64 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 64 D C 1.723 178.025 176.300 0.004 0.000 0.990 64 D CA 1.171 55.146 54.000 -0.043 0.000 0.839 64 D CB -0.483 40.306 40.800 -0.018 0.000 0.948 64 D HN 0.617 nan 8.370 nan 0.000 0.460 65 F N 0.778 120.673 119.950 -0.092 0.000 2.113 65 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 65 F C 2.104 177.867 175.800 -0.061 0.000 1.103 65 F CA 0.980 58.937 58.000 -0.072 0.000 1.248 65 F CB -0.052 38.899 39.000 -0.081 0.000 0.999 65 F HN -0.210 nan 8.300 nan 0.000 0.475 66 M N -0.015 119.343 119.600 -0.404 0.000 2.539 66 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 66 M C 1.561 177.662 176.300 -0.330 0.000 1.069 66 M CA 0.673 55.697 55.300 -0.459 0.000 1.081 66 M CB -0.838 31.668 32.600 -0.158 0.000 1.412 66 M HN 0.202 nan 8.290 nan 0.000 0.482 67 V N -0.084 119.681 119.914 -0.248 0.000 3.427 67 V HA 0.046 4.166 4.120 -0.000 0.000 0.305 67 V C 1.680 177.675 176.094 -0.164 0.000 1.412 67 V CA 0.779 62.968 62.300 -0.185 0.000 1.086 67 V CB 0.068 31.809 31.823 -0.135 0.000 0.964 67 V HN 0.519 nan 8.190 nan 0.000 0.439 68 S N -0.998 114.587 115.700 -0.192 0.000 2.548 68 S HA 0.446 4.916 4.470 -0.000 0.000 0.215 68 S C 0.774 175.306 174.600 -0.114 0.000 0.976 68 S CA 0.409 58.542 58.200 -0.113 0.000 0.908 68 S CB 0.668 63.844 63.200 -0.040 0.000 0.781 68 S HN 0.630 nan 8.310 nan 0.000 0.519 69 G N 0.597 109.287 108.800 -0.183 0.000 2.663 69 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 69 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 69 G C -3.530 171.184 174.900 -0.311 0.000 1.372 69 G CA -1.466 43.525 45.100 -0.182 0.000 0.781 69 G HN 0.038 nan 8.290 nan 0.000 0.491 70 P HA 0.380 nan 4.420 nan 0.000 0.269 70 P C -0.238 176.632 177.300 -0.717 0.000 1.217 70 P CA 0.047 62.667 63.100 -0.799 0.000 0.783 70 P CB 0.641 31.567 31.700 -1.289 0.000 0.898 71 I N -2.030 118.264 120.570 -0.461 0.000 3.074 71 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 71 I C -1.264 174.938 176.117 0.142 0.000 1.153 71 I CA -1.237 60.024 61.300 -0.065 0.000 0.993 71 I CB 2.248 40.174 38.000 -0.124 0.000 1.237 71 I HN 0.071 nan 8.210 nan 0.000 0.443 72 I N 3.071 123.828 120.570 0.311 0.000 2.436 72 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 72 I C -0.320 175.852 176.117 0.092 0.000 1.010 72 I CA -0.445 61.029 61.300 0.290 0.000 1.098 72 I CB 2.277 40.504 38.000 0.378 0.000 1.266 72 I HN 0.789 nan 8.210 nan 0.000 0.434 73 S N 7.087 122.840 115.700 0.087 0.000 2.489 73 S HA 0.836 5.306 4.470 -0.000 0.000 0.291 73 S C -0.641 174.102 174.600 0.238 0.000 1.151 73 S CA -0.666 57.520 58.200 -0.023 0.000 1.082 73 S CB 1.599 64.669 63.200 -0.216 0.000 1.019 73 S HN 0.452 nan 8.310 nan 0.000 0.492 74 I N 1.767 122.442 120.570 0.175 0.000 2.607 74 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 74 I C -1.227 174.815 176.117 -0.124 0.000 1.129 74 I CA -1.125 60.152 61.300 -0.039 0.000 1.042 74 I CB 2.428 40.238 38.000 -0.316 0.000 1.242 74 I HN 0.402 nan 8.210 nan 0.000 0.421 75 V N 5.990 125.714 119.914 -0.317 0.000 2.350 75 V HA 0.348 4.468 4.120 -0.000 0.000 0.276 75 V C -0.769 175.145 176.094 -0.301 0.000 1.028 75 V CA -0.480 61.665 62.300 -0.259 0.000 0.860 75 V CB 0.633 32.247 31.823 -0.348 0.000 0.990 75 V HN 0.443 nan 8.190 nan 0.000 0.453 76 Y N 2.809 123.089 120.300 -0.033 0.000 2.342 76 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 76 Y C 0.439 176.343 175.900 0.008 0.000 1.067 76 Y CA -0.395 57.697 58.100 -0.013 0.000 1.128 76 Y CB 1.746 40.171 38.460 -0.058 0.000 1.200 76 Y HN 0.644 nan 8.280 nan 0.000 0.464 77 E N 2.016 122.372 120.200 0.261 0.000 2.199 77 E HA 0.730 5.080 4.350 -0.000 0.000 0.269 77 E C -0.622 176.184 176.600 0.342 0.000 0.899 77 E CA -0.615 55.911 56.400 0.211 0.000 0.772 77 E CB 1.622 31.394 29.700 0.120 0.000 1.155 77 E HN 0.863 nan 8.360 nan 0.000 0.408 78 G N 1.481 110.491 108.800 0.350 0.000 2.322 78 G HA2 0.132 4.092 3.960 -0.000 0.000 0.295 78 G HA3 0.132 4.092 3.960 -0.000 0.000 0.295 78 G C -1.118 173.976 174.900 0.325 0.000 1.369 78 G CA -0.796 44.528 45.100 0.372 0.000 0.821 78 G HN 0.397 nan 8.290 nan 0.000 0.536 79 T N 1.105 115.774 114.554 0.191 0.000 2.799 79 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 79 T C 0.532 175.370 174.700 0.232 0.000 0.947 79 T CA 1.543 63.730 62.100 0.144 0.000 1.141 79 T CB 0.867 69.762 68.868 0.044 0.000 0.891 79 T HN 1.100 nan 8.240 nan 0.000 0.533 80 D N 1.633 122.129 120.400 0.160 0.000 2.870 80 D HA -0.235 4.405 4.640 -0.000 0.000 0.228 80 D C 1.174 177.553 176.300 0.132 0.000 1.147 80 D CA 0.839 54.916 54.000 0.127 0.000 0.757 80 D CB -1.117 39.750 40.800 0.112 0.000 1.091 80 D HN 0.654 nan 8.370 nan 0.000 0.429 81 A N 0.058 122.951 122.820 0.123 0.000 1.865 81 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 81 A C 2.473 179.921 177.584 -0.226 0.000 1.191 81 A CA 1.775 53.726 52.037 -0.145 0.000 0.623 81 A CB -0.636 18.301 19.000 -0.105 0.000 0.826 81 A HN 0.525 nan 8.150 nan 0.000 0.444 82 I N -0.709 119.805 120.570 -0.093 0.000 2.068 82 I HA -0.314 3.856 4.170 -0.000 0.000 0.238 82 I C 2.887 178.956 176.117 -0.081 0.000 1.046 82 I CA 1.936 63.190 61.300 -0.077 0.000 1.306 82 I CB -0.606 37.380 38.000 -0.023 0.000 1.023 82 I HN 0.455 nan 8.210 nan 0.000 0.399 83 S N 0.576 116.254 115.700 -0.038 0.000 2.353 83 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 83 S C 2.091 176.671 174.600 -0.033 0.000 1.035 83 S CA 1.459 59.647 58.200 -0.021 0.000 1.025 83 S CB -0.141 63.064 63.200 0.008 0.000 0.902 83 S HN 0.256 nan 8.310 nan 0.000 0.440 84 K N 0.712 121.097 120.400 -0.024 0.000 2.097 84 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 84 K C 2.099 178.652 176.600 -0.078 0.000 1.049 84 K CA 1.112 57.409 56.287 0.017 0.000 0.933 84 K CB -0.426 32.198 32.500 0.207 0.000 0.717 84 K HN 0.500 nan 8.250 nan 0.000 0.442 85 I N 0.560 120.977 120.570 -0.255 0.000 2.353 85 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 85 I C 2.525 178.551 176.117 -0.150 0.000 1.119 85 I CA 0.683 61.808 61.300 -0.290 0.000 1.417 85 I CB -0.241 37.513 38.000 -0.411 0.000 1.078 85 I HN 0.097 nan 8.210 nan 0.000 0.421 86 R N 1.336 121.767 120.500 -0.115 0.000 2.081 86 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 86 R C 2.295 178.571 176.300 -0.041 0.000 1.131 86 R CA 1.431 57.488 56.100 -0.072 0.000 0.960 86 R CB -0.531 29.739 30.300 -0.050 0.000 0.856 86 R HN 0.342 nan 8.270 nan 0.000 0.436 87 R N -0.151 120.331 120.500 -0.030 0.000 2.081 87 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 87 R C 2.251 178.545 176.300 -0.011 0.000 1.131 87 R CA 1.081 57.175 56.100 -0.010 0.000 0.960 87 R CB -0.409 29.893 30.300 0.003 0.000 0.856 87 R HN 0.051 nan 8.270 nan 0.000 0.436 88 L N 1.419 122.629 121.223 -0.021 0.000 2.017 88 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 88 L C 2.557 179.413 176.870 -0.024 0.000 1.073 88 L CA 1.796 56.625 54.840 -0.019 0.000 0.745 88 L CB -0.648 41.394 42.059 -0.029 0.000 0.894 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 Q N -0.567 119.211 119.800 -0.036 0.000 2.061 89 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 89 Q C 1.376 177.372 176.000 -0.007 0.000 0.984 89 Q CA 1.374 57.164 55.803 -0.022 0.000 0.846 89 Q CB -0.319 28.400 28.738 -0.031 0.000 0.902 89 Q HN 0.585 nan 8.270 nan 0.000 0.421 90 G N 1.202 109.999 108.800 -0.006 0.000 2.574 90 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.282 90 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.282 90 G C -0.350 174.555 174.900 0.008 0.000 1.257 90 G CA 0.299 45.400 45.100 0.002 0.000 0.956 90 G HN 0.852 nan 8.290 nan 0.000 0.560 91 N N -1.541 117.164 118.700 0.007 0.000 2.774 91 N HA 0.565 5.305 4.740 -0.000 0.000 0.264 91 N C 1.078 176.588 175.510 0.000 0.000 1.415 91 N CA -0.355 52.699 53.050 0.006 0.000 0.815 91 N CB 0.642 39.134 38.487 0.008 0.000 1.514 91 N HN 1.345 nan 8.380 nan 0.000 0.523 92 I N -2.415 118.152 120.570 -0.006 0.000 3.334 92 I HA 0.119 4.289 4.170 -0.000 0.000 0.282 92 I C 0.131 176.244 176.117 -0.008 0.000 1.313 92 I CA 0.771 62.065 61.300 -0.010 0.000 1.396 92 I CB -0.369 37.620 38.000 -0.019 0.000 1.054 92 I HN 0.346 nan 8.210 nan 0.000 0.495 93 L N 0.533 121.754 121.223 -0.005 0.000 2.554 93 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 93 L C 0.388 177.258 176.870 -0.001 0.000 1.104 93 L CA 0.415 55.253 54.840 -0.003 0.000 0.866 93 L CB 0.121 42.179 42.059 -0.002 0.000 1.047 93 L HN 0.120 nan 8.230 nan 0.000 0.468 94 T N 1.471 116.024 114.554 -0.001 0.000 2.947 94 T HA 0.338 4.688 4.350 -0.000 0.000 0.337 94 T C -2.444 172.256 174.700 -0.000 0.000 1.139 94 T CA -1.360 60.740 62.100 0.001 0.000 0.992 94 T CB 1.030 69.899 68.868 0.002 0.000 1.043 94 T HN -0.210 nan 8.240 nan 0.000 0.498 95 P HA 0.289 nan 4.420 nan 0.000 0.268 95 P C 1.196 178.495 177.300 -0.001 0.000 1.208 95 P CA 0.744 63.843 63.100 -0.001 0.000 0.777 95 P CB 0.423 32.122 31.700 -0.002 0.000 0.875 96 G N 0.057 108.856 108.800 -0.002 0.000 2.241 96 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 96 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 96 G C 0.420 175.320 174.900 -0.001 0.000 0.998 96 G CA 0.442 45.541 45.100 -0.001 0.000 0.621 96 G HN 0.872 nan 8.290 nan 0.000 0.519 97 T N -1.433 113.120 114.554 -0.001 0.000 2.897 97 T HA 0.745 5.095 4.350 -0.000 0.000 0.278 97 T C 1.726 176.424 174.700 -0.003 0.000 0.981 97 T CA -0.161 61.938 62.100 -0.002 0.000 0.973 97 T CB 1.495 70.362 68.868 -0.002 0.000 1.092 97 T HN 0.205 nan 8.240 nan 0.000 0.543 98 I N 0.184 120.751 120.570 -0.005 0.000 2.202 98 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 98 I C 3.146 179.263 176.117 0.001 0.000 1.091 98 I CA 1.159 62.457 61.300 -0.003 0.000 1.368 98 I CB -0.320 37.677 38.000 -0.005 0.000 1.058 98 I HN 0.643 nan 8.210 nan 0.000 0.410 99 R N 0.577 121.079 120.500 0.003 0.000 2.090 99 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 99 R C 2.405 178.704 176.300 -0.001 0.000 1.110 99 R CA 1.306 57.408 56.100 0.004 0.000 0.973 99 R CB -0.605 29.699 30.300 0.007 0.000 0.869 99 R HN 0.429 nan 8.270 nan 0.000 0.440 100 G N 0.652 109.451 108.800 -0.001 0.000 2.448 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 100 G C 0.799 175.697 174.900 -0.003 0.000 1.127 100 G CA 0.876 45.974 45.100 -0.003 0.000 0.766 100 G HN 0.221 nan 8.290 nan 0.000 0.552 101 D N -0.370 120.028 120.400 -0.003 0.000 2.301 101 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 101 D C 2.202 178.500 176.300 -0.003 0.000 0.979 101 D CA 0.358 54.356 54.000 -0.003 0.000 0.874 101 D CB 0.419 41.217 40.800 -0.004 0.000 0.968 101 D HN 0.336 nan 8.370 nan 0.000 0.510 102 L N -0.645 120.576 121.223 -0.002 0.000 2.920 102 L HA 0.435 4.775 4.340 -0.000 0.000 0.257 102 L C 0.543 177.412 176.870 -0.001 0.000 1.150 102 L CA -0.167 54.672 54.840 -0.001 0.000 0.959 102 L CB 0.857 42.916 42.059 -0.000 0.000 1.321 102 L HN -0.168 nan 8.230 nan 0.000 0.555 103 A N -0.009 122.809 122.820 -0.004 0.000 2.386 103 A HA 0.716 5.036 4.320 -0.000 0.000 0.308 103 A C -0.438 177.135 177.584 -0.018 0.000 1.128 103 A CA -0.269 51.762 52.037 -0.009 0.000 0.789 103 A CB 1.360 20.357 19.000 -0.006 0.000 1.325 103 A HN 0.058 nan 8.150 nan 0.000 0.437 104 N N -0.136 118.546 118.700 -0.030 0.000 2.498 104 N HA 0.228 4.968 4.740 -0.000 0.000 0.272 104 N C -1.737 173.742 175.510 -0.052 0.000 1.534 104 N CA 0.023 53.052 53.050 -0.034 0.000 0.873 104 N CB 0.487 38.958 38.487 -0.027 0.000 1.415 104 N HN 0.720 nan 8.380 nan 0.000 0.496 105 D N -1.136 119.223 120.400 -0.069 0.000 2.717 105 D HA 0.265 4.905 4.640 -0.000 0.000 0.223 105 D C 0.751 176.980 176.300 -0.118 0.000 1.240 105 D CA -0.552 53.387 54.000 -0.102 0.000 0.801 105 D CB 1.142 41.859 40.800 -0.138 0.000 1.556 105 D HN -0.007 nan 8.370 nan 0.000 0.462 106 I N 0.653 121.139 120.570 -0.141 0.000 3.226 106 I HA 0.313 4.483 4.170 -0.000 0.000 0.277 106 I C 1.974 177.949 176.117 -0.236 0.000 1.243 106 I CA 0.408 61.611 61.300 -0.162 0.000 1.459 106 I CB -0.208 37.698 38.000 -0.155 0.000 1.093 106 I HN 0.308 nan 8.210 nan 0.000 0.453 107 R N 1.626 121.954 120.500 -0.286 0.000 2.102 107 R HA 0.211 4.551 4.340 -0.000 0.000 0.208 107 R C 0.509 176.518 176.300 -0.484 0.000 1.131 107 R CA 0.271 56.137 56.100 -0.391 0.000 1.054 107 R CB 0.199 30.229 30.300 -0.451 0.000 0.954 107 R HN 0.353 nan 8.270 nan 0.000 0.465 108 E N 2.433 122.313 120.200 -0.533 0.000 1.814 108 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 108 E C -0.849 175.671 176.600 -0.134 0.000 1.179 108 E CA -0.123 55.990 56.400 -0.478 0.000 0.972 108 E CB 0.409 29.845 29.700 -0.441 0.000 1.077 108 E HN 0.429 nan 8.360 nan 0.000 0.417 109 N N 3.395 122.083 118.700 -0.020 0.000 2.365 109 N HA 0.118 4.858 4.740 -0.000 0.000 0.257 109 N C 0.621 176.180 175.510 0.081 0.000 1.287 109 N CA -0.380 52.683 53.050 0.021 0.000 0.882 109 N CB 0.105 38.592 38.487 0.001 0.000 1.250 109 N HN 0.440 nan 8.380 nan 0.000 0.507 110 L N -1.752 119.552 121.223 0.134 0.000 3.737 110 L HA -0.273 4.067 4.340 -0.000 0.000 0.370 110 L C 0.011 176.952 176.870 0.117 0.000 0.709 110 L CA 1.722 56.633 54.840 0.119 0.000 2.983 110 L CB -1.022 41.074 42.059 0.062 0.000 0.704 110 L HN 0.475 nan 8.230 nan 0.000 0.728 111 I N -1.153 119.489 120.570 0.120 0.000 2.722 111 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 111 I C -0.819 175.396 176.117 0.162 0.000 1.267 111 I CA -0.654 60.714 61.300 0.114 0.000 1.036 111 I CB 1.930 39.968 38.000 0.063 0.000 1.281 111 I HN 0.178 nan 8.210 nan 0.000 0.423 112 H N 6.691 125.812 119.070 0.084 0.000 2.492 112 H HA 0.868 5.424 4.556 -0.000 0.000 0.345 112 H C -1.358 174.030 175.328 0.101 0.000 1.136 112 H CA -0.196 55.923 56.048 0.119 0.000 1.202 112 H CB 1.880 31.728 29.762 0.143 0.000 1.524 112 H HN 0.715 nan 8.280 nan 0.000 0.506 113 A N 3.415 125.792 122.820 -0.738 0.000 2.393 113 A HA 0.477 4.797 4.320 -0.000 0.000 0.306 113 A C -0.570 176.641 177.584 -0.622 0.000 1.050 113 A CA -0.799 50.910 52.037 -0.546 0.000 0.724 113 A CB 1.147 20.013 19.000 -0.222 0.000 1.248 113 A HN 0.791 nan 8.150 nan 0.000 0.424 114 S N 1.571 117.095 115.700 -0.293 0.000 2.558 114 S HA 0.101 4.571 4.470 -0.000 0.000 0.293 114 S C 0.661 175.238 174.600 -0.037 0.000 1.292 114 S CA 0.624 58.795 58.200 -0.047 0.000 1.063 114 S CB 0.420 63.648 63.200 0.047 0.000 0.831 114 S HN 0.792 nan 8.310 nan 0.000 0.499 115 D N -0.031 120.388 120.400 0.032 0.000 2.369 115 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 115 D C 0.503 176.822 176.300 0.031 0.000 1.077 115 D CA 0.002 54.021 54.000 0.033 0.000 0.842 115 D CB 0.059 40.904 40.800 0.075 0.000 0.947 115 D HN 0.451 nan 8.370 nan 0.000 0.509 116 S N -1.327 114.392 115.700 0.032 0.000 2.615 116 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 116 S C 0.509 175.125 174.600 0.026 0.000 1.161 116 S CA -0.757 57.459 58.200 0.027 0.000 0.817 116 S CB 1.558 64.776 63.200 0.029 0.000 1.131 116 S HN -0.134 nan 8.310 nan 0.000 0.467 117 E N 0.846 121.060 120.200 0.023 0.000 2.077 117 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 117 E C 0.826 177.443 176.600 0.028 0.000 0.989 117 E CA 1.757 58.172 56.400 0.025 0.000 0.800 117 E CB -0.252 29.462 29.700 0.022 0.000 0.746 117 E HN 0.658 nan 8.360 nan 0.000 0.452 118 D N 0.816 121.230 120.400 0.024 0.000 2.097 118 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 118 D C 2.181 178.495 176.300 0.023 0.000 0.984 118 D CA 0.958 54.971 54.000 0.020 0.000 0.826 118 D CB -0.214 40.594 40.800 0.013 0.000 0.973 118 D HN 0.004 nan 8.370 nan 0.000 0.460 119 S N 1.584 117.300 115.700 0.028 0.000 2.365 119 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 119 S C 2.273 176.903 174.600 0.050 0.000 1.039 119 S CA 1.387 59.607 58.200 0.033 0.000 1.033 119 S CB -0.423 62.812 63.200 0.058 0.000 0.887 119 S HN 0.391 nan 8.310 nan 0.000 0.447 120 A N 1.477 124.332 122.820 0.058 0.000 1.865 120 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 120 A C 2.427 180.062 177.584 0.084 0.000 1.191 120 A CA 1.922 54.005 52.037 0.076 0.000 0.623 120 A CB -1.168 17.865 19.000 0.056 0.000 0.826 120 A HN 0.344 nan 8.150 nan 0.000 0.444 121 V N 0.545 120.495 119.914 0.061 0.000 2.255 121 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 121 V C 2.393 178.524 176.094 0.062 0.000 1.051 121 V CA 2.346 64.682 62.300 0.060 0.000 1.018 121 V CB -0.939 30.909 31.823 0.041 0.000 0.641 121 V HN 0.602 nan 8.190 nan 0.000 0.445 122 D N 0.339 120.762 120.400 0.038 0.000 2.242 122 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 122 D C 2.193 178.510 176.300 0.028 0.000 1.005 122 D CA 2.266 56.274 54.000 0.013 0.000 0.856 122 D CB -0.184 40.607 40.800 -0.014 0.000 1.001 122 D HN 0.627 nan 8.370 nan 0.000 0.452 123 E N -0.335 119.893 120.200 0.047 0.000 2.204 123 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 123 E C 2.426 179.227 176.600 0.336 0.000 0.989 123 E CA 0.289 56.765 56.400 0.127 0.000 0.824 123 E CB 0.041 29.804 29.700 0.104 0.000 0.756 123 E HN 0.428 nan 8.360 nan 0.000 0.477 124 I N 1.011 121.747 120.570 0.275 0.000 2.252 124 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 124 I C 2.209 178.514 176.117 0.313 0.000 1.102 124 I CA 0.844 62.356 61.300 0.355 0.000 1.385 124 I CB -0.236 37.907 38.000 0.238 0.000 1.064 124 I HN 0.044 nan 8.210 nan 0.000 0.414 125 S N 1.260 117.064 115.700 0.173 0.000 2.353 125 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 125 S C 2.022 176.656 174.600 0.057 0.000 1.035 125 S CA 1.365 59.630 58.200 0.108 0.000 1.025 125 S CB -0.485 62.744 63.200 0.049 0.000 0.902 125 S HN 0.327 nan 8.310 nan 0.000 0.440 126 I N -0.237 120.319 120.570 -0.023 0.000 2.118 126 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 126 I C 2.177 178.107 176.117 -0.311 0.000 1.070 126 I CA 1.688 62.845 61.300 -0.239 0.000 1.327 126 I CB -0.315 37.430 38.000 -0.425 0.000 1.034 126 I HN 0.371 nan 8.210 nan 0.000 0.405 127 W N -1.008 120.278 121.300 -0.024 0.000 2.812 127 W HA 0.092 4.752 4.660 -0.000 0.000 0.263 127 W C 0.568 176.847 176.519 -0.401 0.000 1.284 127 W CA -0.161 57.074 57.345 -0.183 0.000 1.430 127 W CB 0.197 29.518 29.460 -0.231 0.000 1.088 127 W HN -0.111 nan 8.180 nan 0.000 0.623 128 F N 0.016 120.154 119.950 0.313 0.000 2.566 128 F HA 0.309 4.836 4.527 -0.000 0.000 0.347 128 F C -1.901 173.975 175.800 0.126 0.000 1.515 128 F CA -2.490 55.636 58.000 0.210 0.000 1.103 128 F CB 0.319 39.428 39.000 0.182 0.000 1.385 128 F HN -0.256 nan 8.300 nan 0.000 0.560 129 P HA -0.116 nan 4.420 nan 0.000 0.221 129 P C -0.050 177.320 177.300 0.117 0.000 1.145 129 P CA 1.289 64.464 63.100 0.124 0.000 0.795 129 P CB 0.228 31.970 31.700 0.071 0.000 0.775 130 E N 0.000 120.284 120.200 0.140 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.461 56.400 0.102 0.000 0.976 130 E CB 0.000 29.756 29.700 0.093 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440