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_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 1 L N 0.940 122.192 121.223 0.048 0.000 2.290 1 L HA 0.721 5.060 4.340 -0.003 0.000 0.284 1 L C 0.057 176.965 176.870 0.065 0.000 1.078 1 L CA -0.104 54.773 54.840 0.062 0.000 0.815 1 L CB 0.852 42.940 42.059 0.049 0.000 1.162 1 L HN 0.435 nan 8.230 nan 0.000 0.435 2 Q N 4.932 124.783 119.800 0.086 0.000 2.456 2 Q HA 0.599 4.937 4.340 -0.003 0.000 0.283 2 Q C -1.300 174.747 176.000 0.078 0.000 1.084 2 Q CA -1.108 54.737 55.803 0.071 0.000 0.801 2 Q CB 2.369 31.143 28.738 0.061 0.000 1.434 2 Q HN 0.556 nan 8.270 nan 0.000 0.419 3 R N 0.387 120.922 120.500 0.058 0.000 2.668 3 R HA 0.709 5.047 4.340 -0.003 0.000 0.279 3 R C -0.583 175.746 176.300 0.048 0.000 0.976 3 R CA -0.638 55.495 56.100 0.054 0.000 0.978 3 R CB 2.001 32.320 30.300 0.031 0.000 1.133 3 R HN 0.616 nan 8.270 nan 0.000 0.484 4 T N 0.841 115.428 114.554 0.055 0.000 2.894 4 T HA 0.416 4.764 4.350 -0.003 0.000 0.309 4 T C -1.636 173.120 174.700 0.094 0.000 1.208 4 T CA -0.706 61.428 62.100 0.058 0.000 1.016 4 T CB 1.575 70.445 68.868 0.003 0.000 1.192 4 T HN 0.412 nan 8.240 nan 0.000 0.491 5 L N 4.532 125.834 121.223 0.132 0.000 2.282 5 L HA 0.840 5.178 4.340 -0.003 0.000 0.288 5 L C -1.168 175.815 176.870 0.188 0.000 1.033 5 L CA -0.272 54.675 54.840 0.178 0.000 0.807 5 L CB 1.149 43.377 42.059 0.281 0.000 1.209 5 L HN 0.468 nan 8.230 nan 0.000 0.423 6 V N 6.421 126.422 119.914 0.144 0.000 2.540 6 V HA 0.459 4.577 4.120 -0.003 0.000 0.302 6 V C -0.227 175.886 176.094 0.032 0.000 1.035 6 V CA -0.556 61.831 62.300 0.144 0.000 0.873 6 V CB 1.839 33.809 31.823 0.246 0.000 0.992 6 V HN 0.610 nan 8.190 nan 0.000 0.428 7 L N 5.684 126.921 121.223 0.023 0.000 2.307 7 L HA 0.606 4.944 4.340 -0.003 0.000 0.284 7 L C -0.552 176.317 176.870 -0.002 0.000 1.023 7 L CA -0.485 54.267 54.840 -0.146 0.000 0.810 7 L CB 1.914 43.758 42.059 -0.359 0.000 1.231 7 L HN 0.461 nan 8.230 nan 0.000 0.423 8 I N 3.576 124.158 120.570 0.020 0.000 2.304 8 I HA 0.220 4.388 4.170 -0.003 0.000 0.291 8 I C 0.153 176.362 176.117 0.153 0.000 1.018 8 I CA -0.394 60.954 61.300 0.081 0.000 1.260 8 I CB 1.002 39.036 38.000 0.057 0.000 1.390 8 I HN 0.567 nan 8.210 nan 0.000 0.475 9 K N 7.271 127.753 120.400 0.138 0.000 2.107 9 K HA 0.270 4.588 4.320 -0.003 0.000 0.251 9 K C -1.692 175.045 176.600 0.229 0.000 1.012 9 K CA -1.379 54.986 56.287 0.130 0.000 0.920 9 K CB 0.434 33.054 32.500 0.200 0.000 1.033 9 K HN 0.201 nan 8.250 nan 0.000 0.478 10 P HA -0.223 nan 4.420 nan 0.000 0.217 10 P C 0.453 177.920 177.300 0.278 0.000 1.148 10 P CA 1.360 64.525 63.100 0.109 0.000 0.828 10 P CB 0.061 31.609 31.700 -0.253 0.000 0.783 11 D N -0.328 120.280 120.400 0.345 0.000 2.219 11 D HA -0.120 4.518 4.640 -0.003 0.000 0.205 11 D C 1.749 178.164 176.300 0.190 0.000 0.970 11 D CA 1.333 55.515 54.000 0.304 0.000 0.851 11 D CB -1.022 39.965 40.800 0.311 0.000 0.943 11 D HN 0.113 nan 8.370 nan 0.000 0.488 12 A N 0.277 123.191 122.820 0.157 0.000 1.902 12 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 12 A C 2.052 179.596 177.584 -0.066 0.000 1.181 12 A CA 1.015 53.048 52.037 -0.008 0.000 0.623 12 A CB -1.046 17.878 19.000 -0.127 0.000 0.818 12 A HN 0.211 nan 8.150 nan 0.000 0.443 13 F N -0.370 119.623 119.950 0.071 0.000 2.163 13 F HA -0.048 4.480 4.527 0.001 0.000 0.297 13 F C 2.354 178.191 175.800 0.062 0.000 1.094 13 F CA 1.416 59.459 58.000 0.071 0.000 1.290 13 F CB -0.389 38.661 39.000 0.084 0.000 1.017 13 F HN 0.243 nan 8.300 nan 0.000 0.483 14 E N 1.058 121.408 120.200 0.250 0.000 2.070 14 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 14 E C 1.701 178.365 176.600 0.106 0.000 1.004 14 E CA 1.615 58.110 56.400 0.159 0.000 0.805 14 E CB -0.128 29.662 29.700 0.150 0.000 0.744 14 E HN 0.275 nan 8.360 nan 0.000 0.451 15 R N -0.681 119.870 120.500 0.085 0.000 2.359 15 R HA 0.272 4.610 4.340 -0.003 0.000 0.231 15 R C 0.025 176.339 176.300 0.023 0.000 0.913 15 R CA 0.606 56.735 56.100 0.048 0.000 1.075 15 R CB 0.325 30.650 30.300 0.040 0.000 1.087 15 R HN -0.051 nan 8.270 nan 0.000 0.515 16 S N 0.595 116.306 115.700 0.020 0.000 3.641 16 S HA -0.131 4.337 4.470 -0.003 0.000 0.346 16 S C 0.481 175.054 174.600 -0.045 0.000 1.074 16 S CA 0.483 58.676 58.200 -0.011 0.000 1.026 16 S CB -1.269 61.936 63.200 0.008 0.000 0.908 16 S HN 0.408 nan 8.310 nan 0.000 0.479 17 L N -0.419 120.762 121.223 -0.070 0.000 2.667 17 L HA 0.163 4.501 4.340 -0.003 0.000 0.232 17 L C 1.914 178.717 176.870 -0.113 0.000 1.138 17 L CA -0.065 54.735 54.840 -0.068 0.000 0.921 17 L CB 0.106 42.142 42.059 -0.039 0.000 1.180 17 L HN 0.294 nan 8.230 nan 0.000 0.487 18 V N 0.708 120.502 119.914 -0.200 0.000 2.255 18 V HA -0.342 3.776 4.120 -0.003 0.000 0.247 18 V C 2.707 178.724 176.094 -0.127 0.000 1.051 18 V CA 2.297 64.438 62.300 -0.266 0.000 1.018 18 V CB -0.653 30.891 31.823 -0.464 0.000 0.641 18 V HN 0.572 nan 8.190 nan 0.000 0.445 19 A N -0.289 122.478 122.820 -0.087 0.000 1.968 19 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 19 A C 2.164 179.733 177.584 -0.025 0.000 1.169 19 A CA 1.700 53.713 52.037 -0.040 0.000 0.638 19 A CB -0.445 18.537 19.000 -0.030 0.000 0.812 19 A HN 0.613 nan 8.150 nan 0.000 0.446 20 E N 0.620 120.800 120.200 -0.033 0.000 2.038 20 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 20 E C 1.649 178.239 176.600 -0.016 0.000 1.000 20 E CA 1.836 58.223 56.400 -0.021 0.000 0.803 20 E CB -0.432 29.254 29.700 -0.023 0.000 0.750 20 E HN 0.619 nan 8.360 nan 0.000 0.448 21 I N -0.053 120.503 120.570 -0.024 0.000 2.179 21 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 21 I C 2.576 178.697 176.117 0.007 0.000 1.088 21 I CA 1.385 62.677 61.300 -0.013 0.000 1.357 21 I CB -0.269 37.719 38.000 -0.019 0.000 1.051 21 I HN 0.243 nan 8.210 nan 0.000 0.409 22 M N 0.063 119.677 119.600 0.023 0.000 2.175 22 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 22 M C 2.376 178.705 176.300 0.049 0.000 1.063 22 M CA 1.779 57.123 55.300 0.074 0.000 1.119 22 M CB -0.781 31.876 32.600 0.095 0.000 1.377 22 M HN 0.367 nan 8.290 nan 0.000 0.415 23 G N 0.377 109.191 108.800 0.023 0.000 2.442 23 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.219 23 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.219 23 G C 1.648 176.552 174.900 0.006 0.000 1.141 23 G CA 0.683 45.792 45.100 0.016 0.000 0.763 23 G HN 0.384 nan 8.290 nan 0.000 0.554 24 R N -0.317 120.181 120.500 -0.003 0.000 2.092 24 R HA 0.123 4.461 4.340 -0.003 0.000 0.231 24 R C 2.517 178.810 176.300 -0.012 0.000 1.119 24 R CA 0.860 56.955 56.100 -0.008 0.000 0.970 24 R CB -0.257 30.035 30.300 -0.013 0.000 0.864 24 R HN 0.398 nan 8.270 nan 0.000 0.440 25 I N 0.199 120.741 120.570 -0.047 0.000 2.286 25 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 25 I C 2.471 178.577 176.117 -0.019 0.000 1.104 25 I CA 1.066 62.300 61.300 -0.110 0.000 1.397 25 I CB -0.246 37.516 38.000 -0.396 0.000 1.072 25 I HN 0.235 nan 8.210 nan 0.000 0.417 26 E N 1.668 121.869 120.200 0.001 0.000 2.085 26 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 26 E C 1.979 178.587 176.600 0.013 0.000 0.994 26 E CA 1.348 57.771 56.400 0.040 0.000 0.801 26 E CB 0.114 29.847 29.700 0.055 0.000 0.743 26 E HN 0.361 nan 8.360 nan 0.000 0.453 27 K N -0.046 120.357 120.400 0.005 0.000 2.432 27 K HA -0.090 4.229 4.320 -0.003 0.000 0.196 27 K C 1.649 178.232 176.600 -0.028 0.000 1.038 27 K CA 0.630 56.911 56.287 -0.011 0.000 0.986 27 K CB 0.144 32.641 32.500 -0.006 0.000 0.782 27 K HN -0.123 nan 8.250 nan 0.000 0.485 28 K N 0.983 121.374 120.400 -0.015 0.000 2.387 28 K HA 0.046 4.364 4.320 -0.003 0.000 0.198 28 K C 0.006 176.445 176.600 -0.269 0.000 1.022 28 K CA 0.241 56.496 56.287 -0.054 0.000 1.128 28 K CB -0.199 32.364 32.500 0.107 0.000 0.853 28 K HN 0.111 nan 8.250 nan 0.000 0.523 29 N N -0.554 118.028 118.700 -0.196 0.000 2.882 29 N HA -0.181 4.558 4.740 -0.003 0.000 0.249 29 N C -1.177 174.134 175.510 -0.332 0.000 1.079 29 N CA -0.001 52.899 53.050 -0.250 0.000 0.800 29 N CB -1.035 37.291 38.487 -0.268 0.000 1.124 29 N HN 0.086 nan 8.380 nan 0.000 0.557 30 F N 1.411 121.325 119.950 -0.060 0.000 2.375 30 F HA 0.414 4.937 4.527 -0.005 0.000 0.333 30 F C 1.015 176.852 175.800 0.063 0.000 1.104 30 F CA -0.033 57.944 58.000 -0.039 0.000 1.149 30 F CB 0.790 39.689 39.000 -0.168 0.000 1.190 30 F HN -0.253 nan 8.300 nan 0.000 0.533 31 K N 3.216 123.816 120.400 0.333 0.000 2.207 31 K HA 0.475 4.793 4.320 -0.003 0.000 0.255 31 K C -0.657 176.138 176.600 0.325 0.000 0.941 31 K CA -0.624 55.820 56.287 0.263 0.000 0.825 31 K CB 2.274 34.857 32.500 0.137 0.000 1.119 31 K HN 0.540 nan 8.250 nan 0.000 0.430 32 I N 2.324 123.011 120.570 0.195 0.000 2.452 32 I HA -0.065 4.103 4.170 -0.003 0.000 0.287 32 I C 1.432 177.518 176.117 -0.051 0.000 1.079 32 I CA -0.078 61.201 61.300 -0.035 0.000 1.387 32 I CB 0.655 38.614 38.000 -0.067 0.000 1.404 32 I HN 0.296 nan 8.210 nan 0.000 0.522 33 V N 4.567 124.410 119.914 -0.117 0.000 2.795 33 V HA 0.042 4.160 4.120 -0.003 0.000 0.243 33 V C 0.691 176.684 176.094 -0.167 0.000 1.069 33 V CA 1.158 63.393 62.300 -0.108 0.000 1.089 33 V CB 0.374 32.137 31.823 -0.100 0.000 0.756 33 V HN 0.912 nan 8.190 nan 0.000 0.471 34 S N -1.061 114.470 115.700 -0.282 0.000 2.588 34 S HA 0.736 5.205 4.470 -0.003 0.000 0.269 34 S C -1.054 173.410 174.600 -0.227 0.000 1.157 34 S CA -0.649 57.385 58.200 -0.277 0.000 0.824 34 S CB 2.575 65.516 63.200 -0.432 0.000 1.126 34 S HN 0.112 nan 8.310 nan 0.000 0.464 35 M N 1.059 120.714 119.600 0.091 0.000 2.373 35 M HA 0.482 4.960 4.480 -0.003 0.000 0.290 35 M C -2.437 174.030 176.300 0.278 0.000 1.143 35 M CA -0.241 55.190 55.300 0.218 0.000 0.949 35 M CB 2.008 34.638 32.600 0.051 0.000 1.756 35 M HN 0.907 nan 8.290 nan 0.000 0.494 36 K N 2.951 123.504 120.400 0.255 0.000 2.427 36 K HA 0.539 4.857 4.320 -0.003 0.000 0.252 36 K C -1.800 174.769 176.600 -0.051 0.000 0.931 36 K CA -0.569 55.692 56.287 -0.043 0.000 0.793 36 K CB 2.801 35.118 32.500 -0.306 0.000 1.211 36 K HN 0.532 nan 8.250 nan 0.000 0.426 37 F N 2.707 122.475 119.950 -0.303 0.000 2.415 37 F HA 0.466 4.991 4.527 -0.003 0.000 0.348 37 F C -1.504 174.066 175.800 -0.383 0.000 1.119 37 F CA -0.675 57.211 58.000 -0.189 0.000 1.069 37 F CB 0.657 39.608 39.000 -0.081 0.000 1.124 37 F HN 0.452 nan 8.300 nan 0.000 0.472 38 W N 5.518 126.289 121.300 -0.881 0.000 2.362 38 W HA 0.352 5.009 4.660 -0.004 0.000 0.316 38 W C 1.066 176.913 176.519 -1.119 0.000 1.024 38 W CA -0.607 56.276 57.345 -0.770 0.000 1.270 38 W CB 1.470 30.709 29.460 -0.367 0.000 1.273 38 W HN 0.641 nan 8.180 nan 0.000 0.424 39 S N 1.319 116.546 115.700 -0.789 0.000 2.382 39 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 39 S C 0.584 175.013 174.600 -0.285 0.000 1.027 39 S CA 0.909 58.805 58.200 -0.506 0.000 0.991 39 S CB 0.134 63.246 63.200 -0.146 0.000 0.823 39 S HN 0.470 nan 8.310 nan 0.000 0.469 40 K N 0.656 120.958 120.400 -0.164 0.000 2.581 40 K HA 0.594 4.912 4.320 -0.003 0.000 0.249 40 K C -1.418 175.149 176.600 -0.054 0.000 0.966 40 K CA -0.460 55.755 56.287 -0.120 0.000 0.811 40 K CB 1.948 34.395 32.500 -0.088 0.000 1.223 40 K HN 0.277 nan 8.250 nan 0.000 0.438 41 A N 4.804 127.555 122.820 -0.115 0.000 2.440 41 A HA 0.374 4.692 4.320 -0.003 0.000 0.251 41 A C -2.323 175.151 177.584 -0.183 0.000 1.089 41 A CA -1.137 50.784 52.037 -0.194 0.000 0.779 41 A CB -0.217 18.609 19.000 -0.290 0.000 1.022 41 A HN 0.431 nan 8.150 nan 0.000 0.492 42 P HA 0.046 nan 4.420 nan 0.000 0.260 42 P C 0.830 178.001 177.300 -0.215 0.000 1.185 42 P CA 0.127 63.121 63.100 -0.176 0.000 0.763 42 P CB 0.389 31.979 31.700 -0.183 0.000 0.776 43 R N 4.586 124.999 120.500 -0.146 0.000 2.170 43 R HA -0.233 4.105 4.340 -0.003 0.000 0.242 43 R C 1.882 178.103 176.300 -0.130 0.000 1.145 43 R CA 1.547 57.571 56.100 -0.128 0.000 0.984 43 R CB -0.296 29.952 30.300 -0.087 0.000 0.869 43 R HN 0.525 nan 8.270 nan 0.000 0.455 44 N N 0.136 118.748 118.700 -0.145 0.000 2.106 44 N HA -0.179 4.560 4.740 -0.003 0.000 0.188 44 N C 1.537 176.914 175.510 -0.222 0.000 1.029 44 N CA 1.066 54.031 53.050 -0.142 0.000 0.848 44 N CB 0.045 38.452 38.487 -0.134 0.000 1.007 44 N HN 0.120 nan 8.380 nan 0.000 0.423 45 L N 1.764 122.761 121.223 -0.376 0.000 2.013 45 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 45 L C 2.373 178.940 176.870 -0.504 0.000 1.073 45 L CA 1.116 55.562 54.840 -0.657 0.000 0.753 45 L CB -0.872 40.523 42.059 -1.106 0.000 0.890 45 L HN 0.287 nan 8.230 nan 0.000 0.432 46 I N -0.666 119.724 120.570 -0.302 0.000 2.226 46 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 46 I C 2.466 178.608 176.117 0.042 0.000 1.100 46 I CA 1.201 62.448 61.300 -0.088 0.000 1.374 46 I CB -1.082 36.881 38.000 -0.062 0.000 1.057 46 I HN 0.408 nan 8.210 nan 0.000 0.413 47 E N 0.239 120.456 120.200 0.027 0.000 2.077 47 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 47 E C 2.234 178.948 176.600 0.190 0.000 0.989 47 E CA 1.006 57.528 56.400 0.204 0.000 0.800 47 E CB -0.029 29.769 29.700 0.163 0.000 0.746 47 E HN 0.539 nan 8.360 nan 0.000 0.452 48 Q N -0.407 119.404 119.800 0.017 0.000 2.020 48 Q HA -0.227 4.112 4.340 -0.003 0.000 0.202 48 Q C 2.157 178.153 176.000 -0.007 0.000 0.982 48 Q CA 1.653 57.439 55.803 -0.029 0.000 0.838 48 Q CB -0.282 28.369 28.738 -0.145 0.000 0.899 48 Q HN 0.409 nan 8.270 nan 0.000 0.423 49 H N -0.637 118.340 119.070 -0.155 0.000 2.390 49 H HA -0.163 4.392 4.556 -0.003 0.000 0.298 49 H C 0.392 175.615 175.328 -0.176 0.000 1.106 49 H CA 1.610 57.537 56.048 -0.201 0.000 1.297 49 H CB 0.045 29.656 29.762 -0.252 0.000 1.375 49 H HN 0.251 nan 8.280 nan 0.000 0.509 50 Y N 0.749 121.183 120.300 0.223 0.000 2.756 50 Y HA 0.094 4.642 4.550 -0.004 0.000 0.300 50 Y C 1.691 177.816 175.900 0.375 0.000 1.113 50 Y CA -0.470 57.804 58.100 0.291 0.000 1.291 50 Y CB 0.285 38.920 38.460 0.292 0.000 1.175 50 Y HN 0.314 nan 8.280 nan 0.000 0.534 51 K N -0.131 120.446 120.400 0.295 0.000 2.044 51 K HA -0.288 4.030 4.320 -0.003 0.000 0.210 51 K C 1.411 178.051 176.600 0.066 0.000 1.049 51 K CA 2.173 58.534 56.287 0.123 0.000 0.927 51 K CB -0.256 32.268 32.500 0.039 0.000 0.713 51 K HN 0.201 nan 8.250 nan 0.000 0.443 52 E N 0.246 120.525 120.200 0.133 0.000 2.301 52 E HA -0.191 4.157 4.350 -0.003 0.000 0.202 52 E C 1.275 177.797 176.600 -0.129 0.000 1.017 52 E CA 1.402 57.801 56.400 -0.002 0.000 0.831 52 E CB -0.006 29.693 29.700 -0.002 0.000 0.742 52 E HN 0.524 nan 8.360 nan 0.000 0.491 53 H N -2.072 117.006 119.070 0.013 0.000 2.652 53 H HA 0.156 4.711 4.556 -0.003 0.000 0.274 53 H C 1.690 176.775 175.328 -0.406 0.000 1.021 53 H CA 0.657 56.679 56.048 -0.044 0.000 1.187 53 H CB 0.616 30.523 29.762 0.241 0.000 1.505 53 H HN 0.154 nan 8.280 nan 0.000 0.530 54 S N 0.952 116.271 115.700 -0.635 0.000 2.461 54 S HA -0.197 4.271 4.470 -0.003 0.000 0.246 54 S C 1.623 175.794 174.600 -0.715 0.000 1.007 54 S CA 1.433 58.846 58.200 -1.311 0.000 0.976 54 S CB -0.016 62.717 63.200 -0.777 0.000 0.763 54 S HN 0.331 nan 8.310 nan 0.000 0.508 55 E N 0.440 120.405 120.200 -0.392 0.000 2.340 55 E HA 0.162 4.510 4.350 -0.003 0.000 0.198 55 E C 0.561 177.039 176.600 -0.204 0.000 0.961 55 E CA 0.105 56.363 56.400 -0.237 0.000 0.905 55 E CB 0.060 29.654 29.700 -0.176 0.000 0.884 55 E HN 0.483 nan 8.360 nan 0.000 0.491 56 Q N 0.232 119.864 119.800 -0.280 0.000 2.474 56 Q HA 0.017 4.355 4.340 -0.003 0.000 0.256 56 Q C 1.202 177.023 176.000 -0.298 0.000 1.048 56 Q CA 0.573 56.140 55.803 -0.394 0.000 0.922 56 Q CB 0.819 29.014 28.738 -0.904 0.000 1.288 56 Q HN 0.201 nan 8.270 nan 0.000 0.484 57 S N 0.269 115.850 115.700 -0.198 0.000 2.515 57 S HA -0.137 4.332 4.470 -0.003 0.000 0.231 57 S C 1.280 175.899 174.600 0.032 0.000 0.987 57 S CA 0.834 59.008 58.200 -0.042 0.000 0.936 57 S CB -0.388 62.820 63.200 0.012 0.000 0.766 57 S HN 0.660 nan 8.310 nan 0.000 0.528 58 Y N -1.061 119.296 120.300 0.096 0.000 2.461 58 Y HA 0.474 5.023 4.550 -0.002 0.000 0.277 58 Y C 1.380 177.331 175.900 0.084 0.000 1.182 58 Y CA -1.772 56.366 58.100 0.063 0.000 1.276 58 Y CB -0.929 37.547 38.460 0.027 0.000 1.087 58 Y HN 0.211 nan 8.280 nan 0.000 0.519 59 F N 1.965 121.878 119.950 -0.061 0.000 2.113 59 F HA -0.171 4.354 4.527 -0.003 0.000 0.297 59 F C 1.710 177.543 175.800 0.055 0.000 1.103 59 F CA 1.798 59.797 58.000 -0.002 0.000 1.248 59 F CB -0.065 38.901 39.000 -0.056 0.000 0.999 59 F HN 0.046 nan 8.300 nan 0.000 0.475 60 N N 0.621 119.303 118.700 -0.030 0.000 2.171 60 N HA -0.167 4.572 4.740 -0.003 0.000 0.184 60 N C 1.425 176.885 175.510 -0.084 0.000 1.021 60 N CA 1.522 54.504 53.050 -0.112 0.000 0.854 60 N CB -0.746 37.746 38.487 0.010 0.000 0.994 60 N HN 0.333 nan 8.380 nan 0.000 0.426 61 D N 0.971 121.369 120.400 -0.003 0.000 2.123 61 D HA -0.129 4.509 4.640 -0.003 0.000 0.196 61 D C 2.083 178.403 176.300 0.034 0.000 0.992 61 D CA 0.489 54.503 54.000 0.023 0.000 0.833 61 D CB -0.300 40.526 40.800 0.043 0.000 0.954 61 D HN 0.134 nan 8.370 nan 0.000 0.455 62 L N 0.739 121.968 121.223 0.011 0.000 2.017 62 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 62 L C 2.319 179.189 176.870 -0.000 0.000 1.073 62 L CA 1.671 56.520 54.840 0.016 0.000 0.745 62 L CB -0.703 41.316 42.059 -0.066 0.000 0.894 62 L HN 0.041 nan 8.230 nan 0.000 0.432 63 C N -0.030 119.163 119.300 -0.179 0.000 2.432 63 C HA -0.152 4.307 4.460 -0.003 0.000 0.277 63 C C 2.365 177.299 174.990 -0.093 0.000 1.249 63 C CA 0.788 59.697 59.018 -0.182 0.000 1.725 63 C CB -1.217 26.306 27.740 -0.362 0.000 2.028 63 C HN 0.610 nan 8.230 nan 0.000 0.477 64 D N 0.156 120.520 120.400 -0.060 0.000 2.106 64 D HA -0.177 4.462 4.640 -0.003 0.000 0.191 64 D C 1.733 178.046 176.300 0.022 0.000 0.997 64 D CA 1.442 55.433 54.000 -0.016 0.000 0.834 64 D CB -0.612 40.195 40.800 0.012 0.000 0.956 64 D HN 0.597 nan 8.370 nan 0.000 0.448 65 F N 0.580 120.499 119.950 -0.052 0.000 2.134 65 F HA -0.156 4.368 4.527 -0.004 0.000 0.299 65 F C 2.060 177.847 175.800 -0.022 0.000 1.097 65 F CA 1.042 59.023 58.000 -0.032 0.000 1.264 65 F CB -0.105 38.877 39.000 -0.031 0.000 1.001 65 F HN -0.187 nan 8.300 nan 0.000 0.479 66 M N -0.029 119.341 119.600 -0.384 0.000 2.629 66 M HA -0.064 4.415 4.480 -0.003 0.000 0.257 66 M C 1.604 177.699 176.300 -0.342 0.000 1.071 66 M CA 0.657 55.687 55.300 -0.451 0.000 1.077 66 M CB -0.798 31.743 32.600 -0.098 0.000 1.423 66 M HN 0.242 nan 8.290 nan 0.000 0.508 67 V N -0.433 119.326 119.914 -0.259 0.000 3.477 67 V HA 0.051 4.170 4.120 -0.003 0.000 0.297 67 V C 1.585 177.580 176.094 -0.165 0.000 1.433 67 V CA 0.769 62.956 62.300 -0.188 0.000 1.052 67 V CB 0.209 31.953 31.823 -0.131 0.000 0.895 67 V HN 0.508 nan 8.190 nan 0.000 0.438 68 S N -0.487 115.101 115.700 -0.187 0.000 2.631 68 S HA 0.509 4.977 4.470 -0.003 0.000 0.217 68 S C 0.703 175.238 174.600 -0.109 0.000 0.958 68 S CA 0.397 58.534 58.200 -0.105 0.000 0.920 68 S CB 0.305 63.489 63.200 -0.028 0.000 0.776 68 S HN 0.815 nan 8.310 nan 0.000 0.517 69 G N 0.500 109.196 108.800 -0.174 0.000 2.349 69 G HA2 0.497 4.456 3.960 -0.003 0.000 0.294 69 G HA3 0.497 4.456 3.960 -0.003 0.000 0.294 69 G C -3.620 171.105 174.900 -0.292 0.000 1.380 69 G CA -1.077 43.919 45.100 -0.175 0.000 0.811 69 G HN 0.064 nan 8.290 nan 0.000 0.519 70 P HA 0.465 nan 4.420 nan 0.000 0.270 70 P C -0.140 176.767 177.300 -0.655 0.000 1.223 70 P CA -0.132 62.512 63.100 -0.761 0.000 0.785 70 P CB 0.709 31.653 31.700 -1.260 0.000 0.923 71 I N -1.995 118.325 120.570 -0.415 0.000 2.969 71 I HA 0.607 4.776 4.170 -0.003 0.000 0.307 71 I C -1.274 174.933 176.117 0.149 0.000 1.149 71 I CA -1.409 59.871 61.300 -0.033 0.000 1.008 71 I CB 2.291 40.194 38.000 -0.163 0.000 1.232 71 I HN 0.088 nan 8.210 nan 0.000 0.435 72 I N 3.340 124.089 120.570 0.297 0.000 2.406 72 I HA 0.348 4.516 4.170 -0.003 0.000 0.290 72 I C -0.024 176.124 176.117 0.050 0.000 0.999 72 I CA -0.460 61.002 61.300 0.271 0.000 1.124 72 I CB 2.212 40.419 38.000 0.344 0.000 1.289 72 I HN 0.741 nan 8.210 nan 0.000 0.441 73 S N 7.171 122.908 115.700 0.062 0.000 2.462 73 S HA 0.791 5.260 4.470 -0.003 0.000 0.294 73 S C -0.663 174.063 174.600 0.210 0.000 1.144 73 S CA -0.647 57.502 58.200 -0.085 0.000 1.088 73 S CB 1.195 64.202 63.200 -0.321 0.000 1.009 73 S HN 0.455 nan 8.310 nan 0.000 0.484 74 I N 2.437 123.061 120.570 0.090 0.000 2.533 74 I HA 0.375 4.544 4.170 -0.003 0.000 0.290 74 I C -1.041 174.954 176.117 -0.203 0.000 1.056 74 I CA -1.194 60.044 61.300 -0.104 0.000 1.057 74 I CB 2.364 40.139 38.000 -0.375 0.000 1.240 74 I HN 0.398 nan 8.210 nan 0.000 0.423 75 V N 6.265 125.949 119.914 -0.384 0.000 2.370 75 V HA 0.357 4.476 4.120 -0.003 0.000 0.279 75 V C -0.737 175.174 176.094 -0.305 0.000 1.029 75 V CA -0.451 61.658 62.300 -0.318 0.000 0.870 75 V CB 0.841 32.398 31.823 -0.445 0.000 0.984 75 V HN 0.460 nan 8.190 nan 0.000 0.451 76 Y N 2.789 123.058 120.300 -0.053 0.000 2.446 76 Y HA 0.605 5.154 4.550 -0.002 0.000 0.338 76 Y C 0.308 176.213 175.900 0.008 0.000 1.055 76 Y CA -0.541 57.546 58.100 -0.021 0.000 1.101 76 Y CB 2.082 40.503 38.460 -0.065 0.000 1.221 76 Y HN 0.640 nan 8.280 nan 0.000 0.460 77 E N 1.249 121.623 120.200 0.290 0.000 2.293 77 E HA 0.736 5.084 4.350 -0.003 0.000 0.270 77 E C -0.941 175.864 176.600 0.340 0.000 0.879 77 E CA -0.718 55.816 56.400 0.223 0.000 0.756 77 E CB 2.148 31.926 29.700 0.130 0.000 1.208 77 E HN 0.848 nan 8.360 nan 0.000 0.428 78 G N 1.139 110.129 108.800 0.315 0.000 2.328 78 G HA2 0.101 4.060 3.960 -0.003 0.000 0.299 78 G HA3 0.101 4.060 3.960 -0.003 0.000 0.299 78 G C -1.061 174.001 174.900 0.269 0.000 1.435 78 G CA -0.783 44.498 45.100 0.302 0.000 0.865 78 G HN 0.401 nan 8.290 nan 0.000 0.601 79 T N 1.103 115.732 114.554 0.124 0.000 2.831 79 T HA 0.351 4.699 4.350 -0.003 0.000 0.291 79 T C 0.682 175.502 174.700 0.200 0.000 0.981 79 T CA 1.976 64.140 62.100 0.106 0.000 1.174 79 T CB 0.514 69.394 68.868 0.021 0.000 0.929 79 T HN 1.261 nan 8.240 nan 0.000 0.532 80 D N 1.702 122.193 120.400 0.152 0.000 2.800 80 D HA -0.229 4.409 4.640 -0.003 0.000 0.232 80 D C 1.094 177.488 176.300 0.156 0.000 1.137 80 D CA 0.819 54.898 54.000 0.131 0.000 0.718 80 D CB -1.076 39.788 40.800 0.108 0.000 1.084 80 D HN 0.651 nan 8.370 nan 0.000 0.432 81 A N -0.192 122.718 122.820 0.151 0.000 1.877 81 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 81 A C 2.420 179.891 177.584 -0.189 0.000 1.186 81 A CA 1.556 53.560 52.037 -0.055 0.000 0.620 81 A CB -0.462 18.529 19.000 -0.015 0.000 0.822 81 A HN 0.517 nan 8.150 nan 0.000 0.443 82 I N -0.833 119.697 120.570 -0.067 0.000 2.099 82 I HA -0.255 3.913 4.170 -0.003 0.000 0.239 82 I C 2.864 178.940 176.117 -0.068 0.000 1.066 82 I CA 1.715 62.978 61.300 -0.062 0.000 1.324 82 I CB -0.404 37.590 38.000 -0.010 0.000 1.037 82 I HN 0.394 nan 8.210 nan 0.000 0.401 83 S N 0.421 116.103 115.700 -0.029 0.000 2.370 83 S HA -0.180 4.289 4.470 -0.003 0.000 0.226 83 S C 2.106 176.687 174.600 -0.031 0.000 1.033 83 S CA 1.394 59.584 58.200 -0.017 0.000 1.011 83 S CB -0.079 63.127 63.200 0.011 0.000 0.852 83 S HN 0.240 nan 8.310 nan 0.000 0.457 84 K N 0.706 121.088 120.400 -0.029 0.000 2.103 84 K HA 0.148 4.466 4.320 -0.003 0.000 0.204 84 K C 2.022 178.555 176.600 -0.113 0.000 1.052 84 K CA 0.878 57.166 56.287 0.002 0.000 0.945 84 K CB -0.505 32.121 32.500 0.210 0.000 0.722 84 K HN 0.473 nan 8.250 nan 0.000 0.443 85 I N 0.805 121.194 120.570 -0.301 0.000 2.676 85 I HA -0.177 3.991 4.170 -0.003 0.000 0.259 85 I C 2.541 178.555 176.117 -0.171 0.000 1.194 85 I CA 0.579 61.682 61.300 -0.329 0.000 1.473 85 I CB -0.069 37.642 38.000 -0.481 0.000 1.096 85 I HN 0.084 nan 8.210 nan 0.000 0.443 86 R N 0.948 121.373 120.500 -0.126 0.000 2.075 86 R HA -0.084 4.254 4.340 -0.003 0.000 0.232 86 R C 2.354 178.623 176.300 -0.052 0.000 1.126 86 R CA 1.293 57.345 56.100 -0.081 0.000 0.963 86 R CB -0.285 29.980 30.300 -0.059 0.000 0.858 86 R HN 0.342 nan 8.270 nan 0.000 0.435 87 R N 0.132 120.609 120.500 -0.039 0.000 2.081 87 R HA -0.126 4.213 4.340 -0.003 0.000 0.235 87 R C 2.273 178.559 176.300 -0.022 0.000 1.131 87 R CA 0.997 57.085 56.100 -0.019 0.000 0.960 87 R CB -0.360 29.939 30.300 -0.003 0.000 0.856 87 R HN 0.039 nan 8.270 nan 0.000 0.436 88 L N 1.312 122.514 121.223 -0.035 0.000 1.989 88 L HA -0.241 4.098 4.340 -0.003 0.000 0.211 88 L C 2.562 179.410 176.870 -0.036 0.000 1.071 88 L CA 1.793 56.613 54.840 -0.035 0.000 0.749 88 L CB -0.823 41.200 42.059 -0.060 0.000 0.890 88 L HN 0.234 nan 8.230 nan 0.000 0.431 89 Q N -0.695 119.076 119.800 -0.049 0.000 2.014 89 Q HA -0.125 4.213 4.340 -0.003 0.000 0.207 89 Q C 1.312 177.300 176.000 -0.019 0.000 0.993 89 Q CA 1.623 57.405 55.803 -0.034 0.000 0.850 89 Q CB -0.308 28.402 28.738 -0.046 0.000 0.916 89 Q HN 0.616 nan 8.270 nan 0.000 0.417 90 G N 0.941 109.730 108.800 -0.019 0.000 2.552 90 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.265 90 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.265 90 G C -0.382 174.515 174.900 -0.006 0.000 1.234 90 G CA 0.289 45.383 45.100 -0.011 0.000 0.944 90 G HN 0.839 nan 8.290 nan 0.000 0.568 91 N N -1.639 117.058 118.700 -0.005 0.000 2.610 91 N HA 0.553 5.291 4.740 -0.003 0.000 0.264 91 N C 0.952 176.458 175.510 -0.008 0.000 1.348 91 N CA -0.293 52.754 53.050 -0.005 0.000 0.819 91 N CB 0.747 39.232 38.487 -0.003 0.000 1.521 91 N HN 1.365 nan 8.380 nan 0.000 0.497 92 I N -2.028 118.535 120.570 -0.012 0.000 3.334 92 I HA 0.065 4.233 4.170 -0.003 0.000 0.282 92 I C 0.403 176.513 176.117 -0.012 0.000 1.313 92 I CA 0.599 61.891 61.300 -0.014 0.000 1.396 92 I CB -0.371 37.615 38.000 -0.023 0.000 1.054 92 I HN 0.415 nan 8.210 nan 0.000 0.495 93 L N 0.718 121.935 121.223 -0.010 0.000 2.168 93 L HA 0.131 4.469 4.340 -0.003 0.000 0.203 93 L C 0.640 177.506 176.870 -0.006 0.000 1.078 93 L CA 0.673 55.508 54.840 -0.008 0.000 0.780 93 L CB -0.158 41.897 42.059 -0.007 0.000 0.939 93 L HN 0.210 nan 8.230 nan 0.000 0.451 94 T N 1.193 115.744 114.554 -0.005 0.000 2.743 94 T HA 0.350 4.698 4.350 -0.003 0.000 0.292 94 T C -2.375 172.322 174.700 -0.004 0.000 0.972 94 T CA -1.336 60.761 62.100 -0.004 0.000 0.967 94 T CB 1.373 70.239 68.868 -0.003 0.000 0.926 94 T HN -0.149 nan 8.240 nan 0.000 0.459 95 P HA 0.332 nan 4.420 nan 0.000 0.271 95 P C 1.194 178.492 177.300 -0.003 0.000 1.233 95 P CA 0.622 63.720 63.100 -0.004 0.000 0.789 95 P CB 0.342 32.039 31.700 -0.004 0.000 0.951 96 G N -0.703 108.095 108.800 -0.003 0.000 2.234 96 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.235 96 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.235 96 G C 0.341 175.239 174.900 -0.004 0.000 0.997 96 G CA 0.354 45.452 45.100 -0.003 0.000 0.623 96 G HN 0.880 nan 8.290 nan 0.000 0.514 97 T N -1.355 113.196 114.554 -0.005 0.000 2.948 97 T HA 0.753 5.101 4.350 -0.003 0.000 0.285 97 T C 1.705 176.401 174.700 -0.007 0.000 1.019 97 T CA -0.177 61.918 62.100 -0.007 0.000 1.013 97 T CB 1.739 70.603 68.868 -0.008 0.000 1.117 97 T HN 0.225 nan 8.240 nan 0.000 0.533 98 I N 0.459 121.023 120.570 -0.010 0.000 2.091 98 I HA -0.189 3.979 4.170 -0.003 0.000 0.239 98 I C 3.137 179.252 176.117 -0.003 0.000 1.061 98 I CA 1.470 62.766 61.300 -0.007 0.000 1.317 98 I CB -0.384 37.611 38.000 -0.009 0.000 1.031 98 I HN 0.667 nan 8.210 nan 0.000 0.401 99 R N 0.596 121.095 120.500 -0.002 0.000 2.096 99 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 99 R C 2.398 178.695 176.300 -0.005 0.000 1.127 99 R CA 1.383 57.482 56.100 -0.001 0.000 0.968 99 R CB -0.673 29.626 30.300 -0.000 0.000 0.861 99 R HN 0.503 nan 8.270 nan 0.000 0.440 100 G N 0.619 109.416 108.800 -0.006 0.000 2.448 100 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.219 100 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.219 100 G C 0.836 175.732 174.900 -0.006 0.000 1.127 100 G CA 0.836 45.932 45.100 -0.006 0.000 0.766 100 G HN 0.229 nan 8.290 nan 0.000 0.552 101 D N -0.464 119.933 120.400 -0.005 0.000 2.380 101 D HA 0.144 4.783 4.640 -0.003 0.000 0.212 101 D C 2.189 178.486 176.300 -0.005 0.000 1.021 101 D CA 0.362 54.359 54.000 -0.005 0.000 0.884 101 D CB 0.444 41.241 40.800 -0.005 0.000 1.001 101 D HN 0.368 nan 8.370 nan 0.000 0.506 102 L N -0.848 120.373 121.223 -0.004 0.000 3.039 102 L HA 0.474 4.812 4.340 -0.003 0.000 0.269 102 L C 0.549 177.418 176.870 -0.002 0.000 1.169 102 L CA -0.215 54.623 54.840 -0.002 0.000 0.986 102 L CB 0.802 42.860 42.059 -0.002 0.000 1.377 102 L HN -0.191 nan 8.230 nan 0.000 0.575 103 A N 0.342 123.160 122.820 -0.004 0.000 2.354 103 A HA 0.697 5.015 4.320 -0.003 0.000 0.321 103 A C -0.204 177.369 177.584 -0.018 0.000 1.125 103 A CA -0.228 51.803 52.037 -0.009 0.000 0.799 103 A CB 1.347 20.343 19.000 -0.006 0.000 1.293 103 A HN 0.085 nan 8.150 nan 0.000 0.452 104 N N -0.263 118.420 118.700 -0.028 0.000 2.286 104 N HA 0.156 4.894 4.740 -0.003 0.000 0.245 104 N C -1.488 173.993 175.510 -0.048 0.000 1.363 104 N CA 0.004 53.035 53.050 -0.032 0.000 0.822 104 N CB 0.507 38.979 38.487 -0.025 0.000 1.345 104 N HN 0.715 nan 8.380 nan 0.000 0.494 105 D N -0.708 119.653 120.400 -0.066 0.000 2.601 105 D HA 0.322 4.960 4.640 -0.003 0.000 0.230 105 D C 0.656 176.889 176.300 -0.112 0.000 1.106 105 D CA -0.612 53.330 54.000 -0.097 0.000 0.873 105 D CB 1.701 42.421 40.800 -0.133 0.000 1.515 105 D HN 0.003 nan 8.370 nan 0.000 0.468 106 I N 2.042 122.537 120.570 -0.126 0.000 2.617 106 I HA 0.008 4.176 4.170 -0.003 0.000 0.256 106 I C 1.883 177.877 176.117 -0.204 0.000 1.167 106 I CA 0.780 61.993 61.300 -0.144 0.000 1.469 106 I CB 0.152 38.070 38.000 -0.137 0.000 1.098 106 I HN 0.381 nan 8.210 nan 0.000 0.436 107 R N 0.796 121.147 120.500 -0.249 0.000 2.103 107 R HA 0.074 4.413 4.340 -0.003 0.000 0.212 107 R C 0.388 176.412 176.300 -0.461 0.000 1.107 107 R CA 0.281 56.172 56.100 -0.348 0.000 1.025 107 R CB 0.177 30.245 30.300 -0.387 0.000 0.929 107 R HN 0.220 nan 8.270 nan 0.000 0.456 108 E N 1.945 121.858 120.200 -0.478 0.000 1.861 108 E HA 0.030 4.378 4.350 -0.003 0.000 0.263 108 E C -0.849 175.671 176.600 -0.133 0.000 1.137 108 E CA -0.224 55.910 56.400 -0.444 0.000 0.944 108 E CB 0.579 30.032 29.700 -0.412 0.000 1.092 108 E HN 0.421 nan 8.360 nan 0.000 0.420 109 N N 3.795 122.479 118.700 -0.026 0.000 2.299 109 N HA 0.112 4.850 4.740 -0.003 0.000 0.246 109 N C 0.580 176.136 175.510 0.076 0.000 1.254 109 N CA -0.304 52.757 53.050 0.018 0.000 0.879 109 N CB 0.122 38.609 38.487 -0.001 0.000 1.214 109 N HN 0.459 nan 8.380 nan 0.000 0.510 110 L N -1.776 119.526 121.223 0.132 0.000 3.271 110 L HA -0.259 4.079 4.340 -0.003 0.000 0.385 110 L C -0.027 176.912 176.870 0.116 0.000 0.696 110 L CA 1.641 56.552 54.840 0.117 0.000 3.118 110 L CB -1.045 41.048 42.059 0.058 0.000 0.639 110 L HN 0.426 nan 8.230 nan 0.000 0.752 111 I N -1.222 119.418 120.570 0.117 0.000 2.752 111 I HA 0.459 4.627 4.170 -0.003 0.000 0.295 111 I C -0.776 175.440 176.117 0.165 0.000 1.219 111 I CA -0.643 60.725 61.300 0.113 0.000 1.030 111 I CB 2.076 40.113 38.000 0.061 0.000 1.259 111 I HN 0.174 nan 8.210 nan 0.000 0.423 112 H N 6.161 125.280 119.070 0.082 0.000 2.469 112 H HA 0.859 5.414 4.556 -0.003 0.000 0.342 112 H C -1.377 174.007 175.328 0.093 0.000 1.115 112 H CA -0.287 55.834 56.048 0.121 0.000 1.204 112 H CB 1.853 31.714 29.762 0.165 0.000 1.492 112 H HN 0.704 nan 8.280 nan 0.000 0.499 113 A N 3.446 125.908 122.820 -0.597 0.000 2.398 113 A HA 0.479 4.797 4.320 -0.003 0.000 0.301 113 A C -0.569 176.695 177.584 -0.533 0.000 1.041 113 A CA -0.782 51.017 52.037 -0.395 0.000 0.711 113 A CB 1.206 20.098 19.000 -0.180 0.000 1.240 113 A HN 0.780 nan 8.150 nan 0.000 0.420 114 S N 1.208 116.795 115.700 -0.189 0.000 2.558 114 S HA 0.152 4.620 4.470 -0.003 0.000 0.287 114 S C 0.606 175.179 174.600 -0.044 0.000 1.321 114 S CA 0.666 58.858 58.200 -0.013 0.000 1.048 114 S CB 0.465 63.721 63.200 0.094 0.000 0.844 114 S HN 0.822 nan 8.310 nan 0.000 0.512 115 D N -0.907 119.499 120.400 0.011 0.000 2.433 115 D HA 0.122 4.761 4.640 -0.003 0.000 0.211 115 D C 0.309 176.623 176.300 0.023 0.000 1.114 115 D CA -0.089 53.918 54.000 0.011 0.000 0.837 115 D CB 0.025 40.846 40.800 0.034 0.000 0.984 115 D HN 0.436 nan 8.370 nan 0.000 0.505 116 S N -1.571 114.149 115.700 0.033 0.000 2.615 116 S HA 0.276 4.745 4.470 -0.003 0.000 0.269 116 S C 0.474 175.096 174.600 0.036 0.000 1.161 116 S CA -0.757 57.462 58.200 0.032 0.000 0.817 116 S CB 1.602 64.823 63.200 0.035 0.000 1.131 116 S HN -0.143 nan 8.310 nan 0.000 0.467 117 E N 0.369 120.588 120.200 0.032 0.000 2.110 117 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 117 E C 0.605 177.228 176.600 0.039 0.000 0.988 117 E CA 1.679 58.100 56.400 0.034 0.000 0.804 117 E CB -0.128 29.589 29.700 0.029 0.000 0.745 117 E HN 0.598 nan 8.360 nan 0.000 0.458 118 D N -0.098 120.324 120.400 0.037 0.000 2.120 118 D HA -0.098 4.540 4.640 -0.003 0.000 0.202 118 D C 2.202 178.530 176.300 0.047 0.000 0.972 118 D CA 1.449 55.472 54.000 0.037 0.000 0.837 118 D CB -0.405 40.413 40.800 0.029 0.000 0.989 118 D HN 0.097 nan 8.370 nan 0.000 0.469 119 S N 0.837 116.568 115.700 0.053 0.000 2.419 119 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 119 S C 2.099 176.754 174.600 0.091 0.000 1.019 119 S CA 1.179 59.419 58.200 0.066 0.000 0.982 119 S CB -0.295 62.955 63.200 0.082 0.000 0.789 119 S HN 0.247 nan 8.310 nan 0.000 0.490 120 A N 1.752 124.624 122.820 0.087 0.000 1.872 120 A HA 0.121 4.439 4.320 -0.003 0.000 0.214 120 A C 2.429 180.077 177.584 0.107 0.000 1.187 120 A CA 1.457 53.556 52.037 0.103 0.000 0.614 120 A CB -1.125 17.921 19.000 0.075 0.000 0.826 120 A HN 0.435 nan 8.150 nan 0.000 0.442 121 V N 0.793 120.756 119.914 0.081 0.000 2.287 121 V HA -0.277 3.842 4.120 -0.003 0.000 0.248 121 V C 2.427 178.573 176.094 0.088 0.000 1.053 121 V CA 2.445 64.792 62.300 0.077 0.000 1.027 121 V CB -0.875 30.981 31.823 0.055 0.000 0.646 121 V HN 0.614 nan 8.190 nan 0.000 0.447 122 D N 0.268 120.712 120.400 0.074 0.000 2.088 122 D HA -0.202 4.437 4.640 -0.003 0.000 0.191 122 D C 2.228 178.586 176.300 0.097 0.000 0.992 122 D CA 1.903 55.940 54.000 0.061 0.000 0.831 122 D CB -0.171 40.651 40.800 0.036 0.000 0.973 122 D HN 0.578 nan 8.370 nan 0.000 0.447 123 E N -0.275 120.007 120.200 0.138 0.000 2.153 123 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 123 E C 2.389 179.229 176.600 0.399 0.000 0.988 123 E CA 0.512 57.071 56.400 0.265 0.000 0.811 123 E CB -0.023 29.859 29.700 0.304 0.000 0.746 123 E HN 0.437 nan 8.360 nan 0.000 0.466 124 I N 1.098 121.852 120.570 0.306 0.000 2.394 124 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 124 I C 2.554 178.876 176.117 0.343 0.000 1.136 124 I CA 1.142 62.654 61.300 0.353 0.000 1.425 124 I CB -0.367 37.758 38.000 0.207 0.000 1.079 124 I HN 0.142 nan 8.210 nan 0.000 0.425 125 S N 0.954 116.778 115.700 0.207 0.000 2.414 125 S HA -0.029 4.439 4.470 -0.003 0.000 0.227 125 S C 1.957 176.607 174.600 0.083 0.000 1.022 125 S CA 0.431 58.717 58.200 0.143 0.000 0.958 125 S CB -0.621 62.628 63.200 0.081 0.000 0.797 125 S HN 0.353 nan 8.310 nan 0.000 0.493 126 I N -0.031 120.558 120.570 0.031 0.000 2.142 126 I HA -0.139 4.029 4.170 -0.003 0.000 0.240 126 I C 2.276 178.206 176.117 -0.311 0.000 1.078 126 I CA 1.639 62.822 61.300 -0.195 0.000 1.343 126 I CB -0.308 37.498 38.000 -0.324 0.000 1.046 126 I HN 0.347 nan 8.210 nan 0.000 0.405 127 W N -0.702 120.599 121.300 0.002 0.000 2.640 127 W HA 0.092 4.752 4.660 -0.000 0.000 0.268 127 W C 0.515 176.813 176.519 -0.369 0.000 1.263 127 W CA -0.048 57.190 57.345 -0.178 0.000 1.344 127 W CB 0.090 29.445 29.460 -0.176 0.000 1.093 127 W HN -0.131 nan 8.180 nan 0.000 0.603 128 F N 0.180 120.303 119.950 0.289 0.000 2.622 128 F HA 0.314 4.839 4.527 -0.004 0.000 0.338 128 F C -1.897 173.975 175.800 0.120 0.000 1.334 128 F CA -2.174 55.946 58.000 0.200 0.000 1.179 128 F CB 0.717 39.822 39.000 0.176 0.000 1.471 128 F HN -0.274 nan 8.300 nan 0.000 0.576 129 P HA -0.171 nan 4.420 nan 0.000 0.222 129 P C 1.168 178.536 177.300 0.113 0.000 1.147 129 P CA 0.989 64.154 63.100 0.109 0.000 0.790 129 P CB 0.285 32.016 31.700 0.052 0.000 0.780 130 E N -0.086 120.198 120.200 0.141 0.000 2.428 130 E HA -0.009 4.340 4.350 -0.003 0.000 0.199 130 E C -0.243 176.416 176.600 0.098 0.000 1.172 130 E CA 0.413 56.879 56.400 0.109 0.000 0.941 130 E CB -0.769 29.000 29.700 0.116 0.000 1.001 130 E HN 0.261 nan 8.360 nan 0.000 0.501 131 T N 0.000 114.615 114.554 0.102 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.145 62.100 0.075 0.000 1.349 131 T CB 0.000 68.909 68.868 0.068 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658