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 3fc9_1_F DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 0.000 176.909 176.870 0.065 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 Q N 2.160 122.008 119.800 0.080 0.000 2.222 2 Q HA 0.645 4.985 4.340 -0.000 0.000 0.211 2 Q C -0.548 175.498 176.000 0.076 0.000 1.013 2 Q CA -0.861 54.982 55.803 0.068 0.000 0.993 2 Q CB 1.542 30.315 28.738 0.057 0.000 1.151 2 Q HN 0.474 nan 8.270 nan 0.000 0.544 3 R N -0.572 119.963 120.500 0.059 0.000 2.854 3 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 3 R C -0.983 175.347 176.300 0.050 0.000 0.994 3 R CA -0.454 55.682 56.100 0.060 0.000 0.945 3 R CB 2.365 32.693 30.300 0.047 0.000 1.194 3 R HN 0.541 nan 8.270 nan 0.000 0.476 4 T N 1.024 115.613 114.554 0.058 0.000 2.894 4 T HA 0.441 4.791 4.350 -0.000 0.000 0.309 4 T C -1.766 172.993 174.700 0.098 0.000 1.208 4 T CA -0.659 61.471 62.100 0.050 0.000 1.016 4 T CB 1.358 70.216 68.868 -0.018 0.000 1.192 4 T HN 0.395 nan 8.240 nan 0.000 0.491 5 L N 4.235 125.527 121.223 0.115 0.000 2.295 5 L HA 0.890 5.230 4.340 -0.000 0.000 0.285 5 L C -1.288 175.664 176.870 0.136 0.000 1.035 5 L CA -0.402 54.545 54.840 0.179 0.000 0.806 5 L CB 1.211 43.440 42.059 0.284 0.000 1.214 5 L HN 0.473 nan 8.230 nan 0.000 0.426 6 V N 6.166 126.171 119.914 0.152 0.000 2.638 6 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 6 V C -0.348 175.794 176.094 0.079 0.000 1.052 6 V CA -0.518 61.854 62.300 0.121 0.000 0.885 6 V CB 1.962 33.913 31.823 0.214 0.000 0.999 6 V HN 0.612 nan 8.190 nan 0.000 0.424 7 L N 5.183 126.447 121.223 0.069 0.000 2.329 7 L HA 0.607 4.947 4.340 -0.000 0.000 0.279 7 L C -0.832 176.052 176.870 0.023 0.000 1.014 7 L CA -0.772 54.036 54.840 -0.053 0.000 0.814 7 L CB 2.010 43.952 42.059 -0.195 0.000 1.257 7 L HN 0.393 nan 8.230 nan 0.000 0.424 8 I N 3.100 123.689 120.570 0.031 0.000 2.307 8 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 8 I C 0.297 176.478 176.117 0.106 0.000 1.021 8 I CA -0.518 60.816 61.300 0.056 0.000 1.224 8 I CB 1.019 39.031 38.000 0.021 0.000 1.376 8 I HN 0.571 nan 8.210 nan 0.000 0.470 9 K N 7.272 127.717 120.400 0.075 0.000 2.219 9 K HA 0.203 4.523 4.320 -0.000 0.000 0.258 9 K C -1.499 175.178 176.600 0.129 0.000 1.008 9 K CA -1.287 55.017 56.287 0.028 0.000 0.928 9 K CB 0.395 32.925 32.500 0.050 0.000 0.983 9 K HN 0.204 nan 8.250 nan 0.000 0.484 10 P HA -0.213 nan 4.420 nan 0.000 0.222 10 P C 0.414 177.858 177.300 0.241 0.000 1.142 10 P CA 1.281 64.437 63.100 0.093 0.000 0.788 10 P CB 0.059 31.642 31.700 -0.195 0.000 0.767 11 D N -0.827 119.743 120.400 0.283 0.000 2.234 11 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 11 D C 1.732 178.132 176.300 0.167 0.000 0.962 11 D CA 0.935 55.099 54.000 0.274 0.000 0.855 11 D CB -0.822 40.165 40.800 0.312 0.000 0.951 11 D HN 0.082 nan 8.370 nan 0.000 0.500 12 A N 0.745 123.640 122.820 0.124 0.000 1.858 12 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 12 A C 2.112 179.666 177.584 -0.049 0.000 1.190 12 A CA 1.124 53.151 52.037 -0.016 0.000 0.617 12 A CB -1.206 17.716 19.000 -0.130 0.000 0.827 12 A HN 0.181 nan 8.150 nan 0.000 0.443 13 F N -0.150 119.840 119.950 0.067 0.000 2.069 13 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 13 F C 2.423 178.260 175.800 0.061 0.000 1.113 13 F CA 1.772 59.815 58.000 0.071 0.000 1.214 13 F CB -0.528 38.526 39.000 0.090 0.000 0.978 13 F HN 0.280 nan 8.300 nan 0.000 0.474 14 E N 0.822 121.176 120.200 0.257 0.000 2.114 14 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 14 E C 1.768 178.431 176.600 0.105 0.000 1.008 14 E CA 1.627 58.123 56.400 0.160 0.000 0.810 14 E CB -0.168 29.622 29.700 0.150 0.000 0.739 14 E HN 0.277 nan 8.360 nan 0.000 0.456 15 R N -0.732 119.818 120.500 0.084 0.000 2.359 15 R HA 0.240 4.580 4.340 -0.000 0.000 0.231 15 R C -0.035 176.278 176.300 0.023 0.000 0.913 15 R CA 0.627 56.755 56.100 0.046 0.000 1.075 15 R CB 0.324 30.646 30.300 0.037 0.000 1.087 15 R HN -0.029 nan 8.270 nan 0.000 0.515 16 S N 0.567 116.280 115.700 0.021 0.000 3.641 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.346 16 S C 0.411 174.988 174.600 -0.038 0.000 1.074 16 S CA 0.488 58.685 58.200 -0.006 0.000 1.026 16 S CB -1.268 61.937 63.200 0.009 0.000 0.908 16 S HN 0.407 nan 8.310 nan 0.000 0.479 17 L N -0.392 120.791 121.223 -0.066 0.000 2.857 17 L HA 0.168 4.508 4.340 -0.000 0.000 0.249 17 L C 1.810 178.612 176.870 -0.112 0.000 1.172 17 L CA -0.102 54.698 54.840 -0.068 0.000 0.980 17 L CB 0.203 42.238 42.059 -0.041 0.000 1.299 17 L HN 0.296 nan 8.230 nan 0.000 0.535 18 V N 0.502 120.302 119.914 -0.190 0.000 2.261 18 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 18 V C 2.743 178.769 176.094 -0.114 0.000 1.047 18 V CA 2.185 64.341 62.300 -0.240 0.000 1.015 18 V CB -0.771 30.807 31.823 -0.409 0.000 0.642 18 V HN 0.551 nan 8.190 nan 0.000 0.446 19 A N 0.052 122.825 122.820 -0.079 0.000 1.898 19 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 19 A C 2.193 179.762 177.584 -0.025 0.000 1.181 19 A CA 1.902 53.917 52.037 -0.036 0.000 0.620 19 A CB -0.560 18.424 19.000 -0.027 0.000 0.819 19 A HN 0.579 nan 8.150 nan 0.000 0.442 20 E N 0.612 120.793 120.200 -0.032 0.000 2.070 20 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 20 E C 1.623 178.210 176.600 -0.021 0.000 1.004 20 E CA 2.033 58.419 56.400 -0.023 0.000 0.805 20 E CB -0.457 29.228 29.700 -0.025 0.000 0.744 20 E HN 0.659 nan 8.360 nan 0.000 0.451 21 I N -0.356 120.196 120.570 -0.030 0.000 2.163 21 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 21 I C 2.633 178.744 176.117 -0.010 0.000 1.081 21 I CA 1.349 62.634 61.300 -0.025 0.000 1.353 21 I CB -0.333 37.649 38.000 -0.031 0.000 1.054 21 I HN 0.161 nan 8.210 nan 0.000 0.407 22 M N 0.523 120.131 119.600 0.013 0.000 2.159 22 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 22 M C 2.387 178.719 176.300 0.052 0.000 1.063 22 M CA 1.924 57.265 55.300 0.068 0.000 1.110 22 M CB -0.888 31.769 32.600 0.094 0.000 1.374 22 M HN 0.409 nan 8.290 nan 0.000 0.411 23 G N 0.397 109.213 108.800 0.026 0.000 2.440 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 23 G C 1.634 176.541 174.900 0.012 0.000 1.154 23 G CA 0.755 45.867 45.100 0.021 0.000 0.767 23 G HN 0.393 nan 8.290 nan 0.000 0.552 24 R N -0.200 120.299 120.500 -0.002 0.000 2.096 24 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 24 R C 2.557 178.852 176.300 -0.008 0.000 1.127 24 R CA 1.168 57.263 56.100 -0.008 0.000 0.968 24 R CB -0.315 29.974 30.300 -0.019 0.000 0.861 24 R HN 0.419 nan 8.270 nan 0.000 0.440 25 I N 0.085 120.630 120.570 -0.042 0.000 2.286 25 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 25 I C 2.509 178.647 176.117 0.036 0.000 1.104 25 I CA 1.053 62.302 61.300 -0.086 0.000 1.397 25 I CB -0.309 37.443 38.000 -0.414 0.000 1.072 25 I HN 0.238 nan 8.210 nan 0.000 0.417 26 E N 1.661 121.898 120.200 0.062 0.000 2.085 26 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 26 E C 2.061 178.691 176.600 0.049 0.000 0.994 26 E CA 1.476 57.935 56.400 0.098 0.000 0.801 26 E CB 0.108 29.863 29.700 0.093 0.000 0.743 26 E HN 0.147 nan 8.360 nan 0.000 0.453 27 K N 0.710 121.127 120.400 0.029 0.000 2.209 27 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 27 K C 1.766 178.360 176.600 -0.009 0.000 1.048 27 K CA 1.197 57.488 56.287 0.008 0.000 0.940 27 K CB 0.023 32.526 32.500 0.006 0.000 0.729 27 K HN -0.085 nan 8.250 nan 0.000 0.451 28 K N -0.291 120.112 120.400 0.006 0.000 2.444 28 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 28 K C -0.067 176.393 176.600 -0.234 0.000 1.024 28 K CA 0.682 56.944 56.287 -0.041 0.000 1.077 28 K CB -0.034 32.528 32.500 0.103 0.000 0.833 28 K HN 0.302 nan 8.250 nan 0.000 0.517 29 N N -1.875 116.731 118.700 -0.156 0.000 2.994 29 N HA -0.180 4.560 4.740 -0.000 0.000 0.221 29 N C -0.960 174.419 175.510 -0.217 0.000 0.900 29 N CA 0.011 52.942 53.050 -0.198 0.000 1.008 29 N CB -1.046 37.297 38.487 -0.241 0.000 1.053 29 N HN 0.058 nan 8.380 nan 0.000 0.580 30 F N 1.996 121.953 119.950 0.011 0.000 2.506 30 F HA 0.254 4.781 4.527 -0.000 0.000 0.351 30 F C 1.064 176.972 175.800 0.180 0.000 1.136 30 F CA 0.274 58.313 58.000 0.066 0.000 1.298 30 F CB 0.542 39.527 39.000 -0.023 0.000 1.145 30 F HN -0.216 nan 8.300 nan 0.000 0.593 31 K N 3.727 124.365 120.400 0.396 0.000 2.259 31 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 31 K C -0.571 176.128 176.600 0.166 0.000 0.936 31 K CA -0.653 55.778 56.287 0.241 0.000 0.810 31 K CB 2.322 34.893 32.500 0.118 0.000 1.143 31 K HN 0.538 nan 8.250 nan 0.000 0.427 32 I N 2.774 123.351 120.570 0.012 0.000 2.581 32 I HA -0.099 4.071 4.170 -0.000 0.000 0.285 32 I C 1.447 177.480 176.117 -0.141 0.000 1.129 32 I CA -0.041 61.135 61.300 -0.207 0.000 1.397 32 I CB 0.485 38.378 38.000 -0.178 0.000 1.399 32 I HN 0.308 nan 8.210 nan 0.000 0.537 33 V N 4.773 124.576 119.914 -0.185 0.000 2.575 33 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 33 V C 0.727 176.689 176.094 -0.220 0.000 1.045 33 V CA 1.135 63.342 62.300 -0.154 0.000 1.065 33 V CB 0.170 31.914 31.823 -0.132 0.000 0.717 33 V HN 0.918 nan 8.190 nan 0.000 0.467 34 S N -0.772 114.726 115.700 -0.336 0.000 2.588 34 S HA 0.741 5.211 4.470 -0.000 0.000 0.269 34 S C -0.958 173.442 174.600 -0.332 0.000 1.157 34 S CA -0.664 57.300 58.200 -0.393 0.000 0.824 34 S CB 2.458 65.276 63.200 -0.638 0.000 1.126 34 S HN 0.223 nan 8.310 nan 0.000 0.464 35 M N 1.589 121.162 119.600 -0.045 0.000 2.298 35 M HA 0.494 4.974 4.480 -0.000 0.000 0.255 35 M C -2.194 174.283 176.300 0.296 0.000 1.021 35 M CA -0.249 55.170 55.300 0.198 0.000 0.968 35 M CB 1.632 34.259 32.600 0.045 0.000 2.037 35 M HN 0.873 nan 8.290 nan 0.000 0.478 36 K N 3.560 124.184 120.400 0.373 0.000 2.203 36 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 36 K C -1.859 174.740 176.600 -0.002 0.000 0.944 36 K CA -0.613 55.702 56.287 0.047 0.000 0.829 36 K CB 1.705 34.058 32.500 -0.245 0.000 1.125 36 K HN 0.639 nan 8.250 nan 0.000 0.430 37 F N 3.642 123.452 119.950 -0.232 0.000 2.436 37 F HA 0.477 5.004 4.527 -0.000 0.000 0.340 37 F C -1.618 173.999 175.800 -0.304 0.000 1.113 37 F CA -0.622 57.301 58.000 -0.128 0.000 1.022 37 F CB 0.717 39.700 39.000 -0.029 0.000 1.128 37 F HN 0.467 nan 8.300 nan 0.000 0.466 38 W N 5.324 126.073 121.300 -0.917 0.000 2.361 38 W HA 0.344 5.004 4.660 0.000 0.000 0.314 38 W C 1.135 176.936 176.519 -1.196 0.000 1.041 38 W CA -0.532 56.333 57.345 -0.799 0.000 1.241 38 W CB 1.739 30.969 29.460 -0.383 0.000 1.279 38 W HN 0.666 nan 8.180 nan 0.000 0.436 39 S N 1.760 117.025 115.700 -0.724 0.000 2.399 39 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 39 S C 0.563 175.001 174.600 -0.271 0.000 1.022 39 S CA 0.937 58.860 58.200 -0.462 0.000 0.983 39 S CB 0.073 63.203 63.200 -0.115 0.000 0.803 39 S HN 0.482 nan 8.310 nan 0.000 0.480 40 K N 0.123 120.436 120.400 -0.146 0.000 2.606 40 K HA 0.521 4.841 4.320 -0.000 0.000 0.259 40 K C -1.564 175.019 176.600 -0.029 0.000 1.001 40 K CA -0.211 56.014 56.287 -0.103 0.000 0.881 40 K CB 1.565 34.019 32.500 -0.077 0.000 1.288 40 K HN 0.254 nan 8.250 nan 0.000 0.452 41 A N 4.825 127.578 122.820 -0.112 0.000 2.366 41 A HA 0.455 4.775 4.320 -0.000 0.000 0.272 41 A C -2.303 175.167 177.584 -0.191 0.000 1.135 41 A CA -1.220 50.683 52.037 -0.224 0.000 0.804 41 A CB -0.198 18.568 19.000 -0.391 0.000 1.064 41 A HN 0.444 nan 8.150 nan 0.000 0.499 42 P HA -0.058 nan 4.420 nan 0.000 0.259 42 P C 0.818 178.008 177.300 -0.184 0.000 1.163 42 P CA 0.267 63.276 63.100 -0.152 0.000 0.760 42 P CB 0.318 31.921 31.700 -0.163 0.000 0.762 43 R N 4.123 124.548 120.500 -0.124 0.000 2.193 43 R HA -0.175 4.165 4.340 -0.000 0.000 0.229 43 R C 1.828 178.064 176.300 -0.107 0.000 1.110 43 R CA 1.089 57.122 56.100 -0.112 0.000 0.988 43 R CB -0.269 29.983 30.300 -0.079 0.000 0.871 43 R HN 0.560 nan 8.270 nan 0.000 0.458 44 N N 0.829 119.459 118.700 -0.117 0.000 2.084 44 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 44 N C 1.843 177.249 175.510 -0.174 0.000 1.030 44 N CA 1.158 54.142 53.050 -0.110 0.000 0.849 44 N CB -0.041 38.383 38.487 -0.105 0.000 1.012 44 N HN 0.216 nan 8.380 nan 0.000 0.423 45 L N 0.753 121.787 121.223 -0.314 0.000 2.083 45 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 45 L C 2.447 179.089 176.870 -0.381 0.000 1.083 45 L CA 0.706 55.223 54.840 -0.539 0.000 0.752 45 L CB -0.507 40.940 42.059 -1.020 0.000 0.899 45 L HN 0.220 nan 8.230 nan 0.000 0.433 46 I N 0.423 120.864 120.570 -0.215 0.000 2.202 46 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 46 I C 2.486 178.674 176.117 0.118 0.000 1.091 46 I CA 1.569 62.860 61.300 -0.014 0.000 1.368 46 I CB -0.964 37.011 38.000 -0.042 0.000 1.058 46 I HN 0.332 nan 8.210 nan 0.000 0.410 47 E N -0.034 120.214 120.200 0.081 0.000 2.110 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 47 E C 2.175 178.924 176.600 0.249 0.000 0.988 47 E CA 0.724 57.287 56.400 0.271 0.000 0.804 47 E CB -0.026 29.829 29.700 0.260 0.000 0.745 47 E HN 0.388 nan 8.360 nan 0.000 0.458 48 Q N 0.224 120.066 119.800 0.070 0.000 1.975 48 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 48 Q C 2.084 178.102 176.000 0.030 0.000 0.990 48 Q CA 1.875 57.678 55.803 -0.001 0.000 0.845 48 Q CB -0.695 27.963 28.738 -0.135 0.000 0.913 48 Q HN 0.482 nan 8.270 nan 0.000 0.420 49 H N -1.242 117.763 119.070 -0.107 0.000 2.357 49 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 49 H C 0.616 175.864 175.328 -0.133 0.000 1.108 49 H CA 1.932 57.897 56.048 -0.139 0.000 1.273 49 H CB -0.055 29.632 29.762 -0.126 0.000 1.367 49 H HN 0.251 nan 8.280 nan 0.000 0.498 50 Y N 0.951 121.449 120.300 0.330 0.000 2.683 50 Y HA 0.089 4.639 4.550 -0.000 0.000 0.297 50 Y C 1.736 177.926 175.900 0.484 0.000 1.147 50 Y CA -0.379 57.975 58.100 0.424 0.000 1.274 50 Y CB 0.273 38.950 38.460 0.361 0.000 1.143 50 Y HN 0.318 nan 8.280 nan 0.000 0.527 51 K N 0.042 120.651 120.400 0.349 0.000 2.160 51 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 51 K C 0.850 177.484 176.600 0.056 0.000 1.047 51 K CA 2.052 58.430 56.287 0.152 0.000 0.930 51 K CB -0.177 32.354 32.500 0.051 0.000 0.720 51 K HN 0.432 nan 8.250 nan 0.000 0.450 52 E N 0.181 120.452 120.200 0.118 0.000 2.418 52 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 52 E C 1.033 177.543 176.600 -0.149 0.000 1.026 52 E CA 0.543 56.918 56.400 -0.042 0.000 0.862 52 E CB 0.044 29.690 29.700 -0.091 0.000 0.799 52 E HN 0.558 nan 8.360 nan 0.000 0.518 53 H N -1.063 118.077 119.070 0.115 0.000 2.594 53 H HA 0.119 4.675 4.556 -0.000 0.000 0.279 53 H C 1.953 177.159 175.328 -0.204 0.000 1.042 53 H CA 0.562 56.668 56.048 0.096 0.000 1.177 53 H CB 0.642 30.644 29.762 0.400 0.000 1.524 53 H HN 0.126 nan 8.280 nan 0.000 0.537 54 S N 0.839 116.235 115.700 -0.506 0.000 2.420 54 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 54 S C 1.593 175.794 174.600 -0.666 0.000 1.023 54 S CA 1.130 58.549 58.200 -1.301 0.000 0.991 54 S CB 0.079 62.753 63.200 -0.877 0.000 0.792 54 S HN 0.317 nan 8.310 nan 0.000 0.488 55 E N 0.873 120.866 120.200 -0.345 0.000 2.190 55 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 55 E C 0.556 177.047 176.600 -0.181 0.000 0.978 55 E CA 0.250 56.522 56.400 -0.214 0.000 0.839 55 E CB -0.344 29.262 29.700 -0.156 0.000 0.787 55 E HN 0.578 nan 8.360 nan 0.000 0.473 56 Q N 1.084 120.742 119.800 -0.236 0.000 2.369 56 Q HA -0.027 4.313 4.340 -0.000 0.000 0.295 56 Q C 1.518 177.343 176.000 -0.291 0.000 1.075 56 Q CA 0.351 55.934 55.803 -0.367 0.000 0.941 56 Q CB 0.423 28.634 28.738 -0.879 0.000 1.260 56 Q HN 0.178 nan 8.270 nan 0.000 0.417 57 S N 1.466 117.042 115.700 -0.207 0.000 2.383 57 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 57 S C 1.612 176.210 174.600 -0.004 0.000 1.030 57 S CA 1.898 60.063 58.200 -0.059 0.000 1.002 57 S CB -0.658 62.550 63.200 0.012 0.000 0.829 57 S HN 0.713 nan 8.310 nan 0.000 0.467 58 Y N -0.102 120.249 120.300 0.085 0.000 2.561 58 Y HA 0.343 4.893 4.550 -0.000 0.000 0.291 58 Y C 1.832 177.764 175.900 0.054 0.000 1.141 58 Y CA -0.808 57.320 58.100 0.047 0.000 1.303 58 Y CB -1.053 37.414 38.460 0.012 0.000 1.015 58 Y HN 0.214 nan 8.280 nan 0.000 0.547 59 F N 2.184 122.068 119.950 -0.110 0.000 2.115 59 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 59 F C 1.874 177.687 175.800 0.022 0.000 1.092 59 F CA 2.336 60.325 58.000 -0.019 0.000 1.245 59 F CB -0.479 38.481 39.000 -0.067 0.000 0.995 59 F HN 0.173 nan 8.300 nan 0.000 0.481 60 N N -0.394 118.309 118.700 0.004 0.000 2.216 60 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 60 N C 1.240 176.688 175.510 -0.102 0.000 1.017 60 N CA 1.041 54.039 53.050 -0.086 0.000 0.861 60 N CB -0.094 38.417 38.487 0.041 0.000 0.986 60 N HN 0.299 nan 8.380 nan 0.000 0.428 61 D N 1.058 121.440 120.400 -0.030 0.000 2.123 61 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 61 D C 2.025 178.311 176.300 -0.024 0.000 0.976 61 D CA 0.411 54.403 54.000 -0.014 0.000 0.831 61 D CB -0.284 40.524 40.800 0.013 0.000 0.974 61 D HN 0.148 nan 8.370 nan 0.000 0.469 62 L N 0.881 122.072 121.223 -0.053 0.000 2.042 62 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 62 L C 2.045 178.832 176.870 -0.138 0.000 1.076 62 L CA 1.684 56.468 54.840 -0.092 0.000 0.749 62 L CB -0.711 41.231 42.059 -0.195 0.000 0.893 62 L HN 0.023 nan 8.230 nan 0.000 0.432 63 C N -0.257 118.878 119.300 -0.277 0.000 2.457 63 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 63 C C 2.314 177.215 174.990 -0.149 0.000 1.309 63 C CA 0.427 59.283 59.018 -0.270 0.000 1.735 63 C CB -1.101 26.391 27.740 -0.413 0.000 1.992 63 C HN 0.564 nan 8.230 nan 0.000 0.493 64 D N 0.379 120.722 120.400 -0.096 0.000 2.149 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 64 D C 1.710 178.021 176.300 0.018 0.000 0.990 64 D CA 1.122 55.099 54.000 -0.037 0.000 0.839 64 D CB -0.504 40.289 40.800 -0.013 0.000 0.948 64 D HN 0.600 nan 8.370 nan 0.000 0.460 65 F N 0.733 120.619 119.950 -0.107 0.000 2.102 65 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 65 F C 2.131 177.883 175.800 -0.081 0.000 1.105 65 F CA 0.972 58.920 58.000 -0.088 0.000 1.239 65 F CB 0.001 38.941 39.000 -0.100 0.000 0.991 65 F HN -0.191 nan 8.300 nan 0.000 0.474 66 M N 0.818 120.175 119.600 -0.405 0.000 2.539 66 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 66 M C 1.658 177.761 176.300 -0.329 0.000 1.069 66 M CA 1.008 56.018 55.300 -0.482 0.000 1.081 66 M CB -1.151 31.296 32.600 -0.256 0.000 1.412 66 M HN 0.323 nan 8.290 nan 0.000 0.482 67 V N -2.419 117.357 119.914 -0.230 0.000 3.214 67 V HA 0.192 4.312 4.120 -0.000 0.000 0.330 67 V C 1.600 177.612 176.094 -0.136 0.000 1.403 67 V CA 0.620 62.817 62.300 -0.171 0.000 1.143 67 V CB -0.628 31.120 31.823 -0.126 0.000 1.098 67 V HN 0.375 nan 8.190 nan 0.000 0.463 68 S N -0.218 115.394 115.700 -0.147 0.000 2.496 68 S HA 0.525 4.995 4.470 -0.000 0.000 0.224 68 S C 0.979 175.538 174.600 -0.069 0.000 0.996 68 S CA 0.653 58.816 58.200 -0.062 0.000 0.927 68 S CB 0.113 63.332 63.200 0.033 0.000 0.774 68 S HN 1.260 nan 8.310 nan 0.000 0.524 69 G N 0.415 109.135 108.800 -0.134 0.000 2.619 69 G HA2 0.593 4.553 3.960 -0.000 0.000 0.305 69 G HA3 0.593 4.553 3.960 -0.000 0.000 0.305 69 G C -3.563 171.188 174.900 -0.249 0.000 1.330 69 G CA -1.392 43.626 45.100 -0.136 0.000 0.789 69 G HN 0.067 nan 8.290 nan 0.000 0.487 70 P HA 0.472 nan 4.420 nan 0.000 0.272 70 P C -0.283 176.657 177.300 -0.600 0.000 1.240 70 P CA -0.195 62.491 63.100 -0.690 0.000 0.791 70 P CB 0.815 31.860 31.700 -1.091 0.000 0.978 71 I N -2.466 117.866 120.570 -0.396 0.000 2.994 71 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 71 I C -1.280 174.951 176.117 0.190 0.000 1.195 71 I CA -1.359 59.953 61.300 0.021 0.000 1.001 71 I CB 2.338 40.248 38.000 -0.149 0.000 1.244 71 I HN 0.100 nan 8.210 nan 0.000 0.437 72 I N 3.079 123.853 120.570 0.339 0.000 2.436 72 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 72 I C -0.240 175.949 176.117 0.120 0.000 1.010 72 I CA -0.405 61.093 61.300 0.331 0.000 1.098 72 I CB 2.313 40.559 38.000 0.410 0.000 1.266 72 I HN 0.713 nan 8.210 nan 0.000 0.434 73 S N 7.346 123.122 115.700 0.127 0.000 2.429 73 S HA 0.755 5.225 4.470 -0.000 0.000 0.302 73 S C -0.555 174.198 174.600 0.256 0.000 1.115 73 S CA -0.669 57.530 58.200 -0.002 0.000 1.095 73 S CB 0.867 63.961 63.200 -0.177 0.000 0.987 73 S HN 0.409 nan 8.310 nan 0.000 0.474 74 I N 2.141 122.810 120.570 0.164 0.000 2.545 74 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 74 I C -0.849 175.269 176.117 0.000 0.000 1.040 74 I CA -1.354 59.970 61.300 0.039 0.000 1.068 74 I CB 2.145 40.042 38.000 -0.171 0.000 1.251 74 I HN 0.328 nan 8.210 nan 0.000 0.424 75 V N 5.593 125.405 119.914 -0.171 0.000 2.394 75 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 75 V C -0.765 175.176 176.094 -0.256 0.000 1.031 75 V CA -0.510 61.703 62.300 -0.145 0.000 0.881 75 V CB 0.888 32.586 31.823 -0.208 0.000 0.982 75 V HN 0.447 nan 8.190 nan 0.000 0.451 76 Y N 2.357 122.648 120.300 -0.015 0.000 2.487 76 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 76 Y C 0.322 176.240 175.900 0.030 0.000 1.076 76 Y CA -0.486 57.616 58.100 0.003 0.000 1.115 76 Y CB 1.942 40.372 38.460 -0.051 0.000 1.235 76 Y HN 0.630 nan 8.280 nan 0.000 0.468 77 E N 0.888 121.257 120.200 0.280 0.000 2.317 77 E HA 0.732 5.082 4.350 -0.000 0.000 0.270 77 E C -0.922 175.884 176.600 0.342 0.000 0.885 77 E CA -0.742 55.792 56.400 0.223 0.000 0.760 77 E CB 2.223 31.995 29.700 0.120 0.000 1.227 77 E HN 0.873 nan 8.360 nan 0.000 0.434 78 G N 0.966 109.941 108.800 0.291 0.000 2.339 78 G HA2 0.037 3.997 3.960 -0.000 0.000 0.302 78 G HA3 0.037 3.997 3.960 -0.000 0.000 0.302 78 G C -1.053 173.988 174.900 0.234 0.000 1.425 78 G CA -0.804 44.448 45.100 0.253 0.000 0.899 78 G HN 0.396 nan 8.290 nan 0.000 0.619 79 T N 1.937 116.561 114.554 0.117 0.000 2.831 79 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 79 T C 0.416 175.229 174.700 0.189 0.000 0.981 79 T CA 1.435 63.598 62.100 0.105 0.000 1.174 79 T CB 0.222 69.111 68.868 0.035 0.000 0.929 79 T HN 0.714 nan 8.240 nan 0.000 0.532 80 D N 1.083 121.571 120.400 0.147 0.000 2.772 80 D HA -0.237 4.403 4.640 -0.000 0.000 0.233 80 D C 1.283 177.675 176.300 0.153 0.000 1.143 80 D CA 0.780 54.857 54.000 0.128 0.000 0.700 80 D CB -1.049 39.813 40.800 0.104 0.000 1.076 80 D HN 0.725 nan 8.370 nan 0.000 0.430 81 A N 0.134 123.053 122.820 0.165 0.000 1.883 81 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 81 A C 2.400 179.853 177.584 -0.217 0.000 1.186 81 A CA 1.612 53.589 52.037 -0.100 0.000 0.624 81 A CB -0.410 18.540 19.000 -0.083 0.000 0.822 81 A HN 0.460 nan 8.150 nan 0.000 0.444 82 I N 0.427 120.945 120.570 -0.087 0.000 2.091 82 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 82 I C 2.983 179.049 176.117 -0.085 0.000 1.061 82 I CA 2.082 63.333 61.300 -0.082 0.000 1.317 82 I CB -0.391 37.593 38.000 -0.027 0.000 1.031 82 I HN 0.559 nan 8.210 nan 0.000 0.401 83 S N 0.326 116.002 115.700 -0.040 0.000 2.423 83 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 83 S C 1.948 176.528 174.600 -0.033 0.000 1.014 83 S CA 0.915 59.100 58.200 -0.025 0.000 0.965 83 S CB -0.230 62.972 63.200 0.004 0.000 0.785 83 S HN 0.366 nan 8.310 nan 0.000 0.495 84 K N 0.774 121.152 120.400 -0.036 0.000 2.044 84 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 84 K C 1.954 178.487 176.600 -0.112 0.000 1.049 84 K CA 1.332 57.619 56.287 0.000 0.000 0.945 84 K CB -0.284 32.343 32.500 0.213 0.000 0.724 84 K HN 0.376 nan 8.250 nan 0.000 0.440 85 I N 0.911 121.291 120.570 -0.316 0.000 2.756 85 I HA -0.200 3.970 4.170 -0.000 0.000 0.262 85 I C 2.296 178.301 176.117 -0.186 0.000 1.225 85 I CA 0.673 61.770 61.300 -0.339 0.000 1.472 85 I CB -0.077 37.624 38.000 -0.497 0.000 1.094 85 I HN 0.141 nan 8.210 nan 0.000 0.454 86 R N 0.965 121.384 120.500 -0.135 0.000 2.115 86 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 86 R C 2.253 178.523 176.300 -0.050 0.000 1.100 86 R CA 0.936 56.987 56.100 -0.083 0.000 0.980 86 R CB -0.062 30.202 30.300 -0.059 0.000 0.875 86 R HN 0.424 nan 8.270 nan 0.000 0.445 87 R N -0.084 120.392 120.500 -0.039 0.000 2.127 87 R HA -0.002 4.338 4.340 -0.000 0.000 0.217 87 R C 2.075 178.362 176.300 -0.021 0.000 1.074 87 R CA 0.370 56.458 56.100 -0.019 0.000 0.991 87 R CB -0.279 30.020 30.300 -0.003 0.000 0.895 87 R HN 0.026 nan 8.270 nan 0.000 0.450 88 L N 1.930 123.132 121.223 -0.036 0.000 2.042 88 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 88 L C 2.588 179.433 176.870 -0.042 0.000 1.076 88 L CA 1.715 56.532 54.840 -0.038 0.000 0.749 88 L CB -1.003 41.017 42.059 -0.065 0.000 0.893 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 Q N -0.660 119.108 119.800 -0.053 0.000 1.975 89 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 89 Q C 0.857 176.845 176.000 -0.018 0.000 0.990 89 Q CA 1.298 57.078 55.803 -0.039 0.000 0.845 89 Q CB -0.106 28.605 28.738 -0.046 0.000 0.913 89 Q HN 0.578 nan 8.270 nan 0.000 0.420 90 G N 0.749 109.540 108.800 -0.014 0.000 2.712 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.683 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.683 90 G C -0.773 174.129 174.900 0.003 0.000 1.320 90 G CA -0.198 44.899 45.100 -0.005 0.000 0.847 90 G HN 0.482 nan 8.290 nan 0.000 0.553 91 N N -0.133 118.570 118.700 0.005 0.000 2.492 91 N HA 0.158 4.898 4.740 -0.000 0.000 0.260 91 N C 1.984 177.499 175.510 0.009 0.000 1.215 91 N CA 0.737 53.793 53.050 0.011 0.000 0.923 91 N CB 0.674 39.166 38.487 0.008 0.000 1.092 91 N HN 0.607 nan 8.380 nan 0.000 0.448 92 T N 1.328 115.891 114.554 0.016 0.000 2.665 92 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 92 T C 0.954 175.645 174.700 -0.015 0.000 1.035 92 T CA 0.897 63.000 62.100 0.005 0.000 1.151 92 T CB -0.283 68.590 68.868 0.007 0.000 0.862 92 T HN 0.516 nan 8.240 nan 0.000 0.438 93 N N 2.605 121.299 118.700 -0.010 0.000 2.431 93 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 93 N C -2.010 173.492 175.510 -0.015 0.000 1.184 93 N CA -1.750 51.290 53.050 -0.016 0.000 0.943 93 N CB 1.472 39.955 38.487 -0.006 0.000 1.080 93 N HN 0.117 nan 8.380 nan 0.000 0.477 94 P HA -0.036 nan 4.420 nan 0.000 0.244 94 P C 0.789 178.081 177.300 -0.013 0.000 1.211 94 P CA 0.693 63.782 63.100 -0.019 0.000 0.760 94 P CB 0.279 31.963 31.700 -0.027 0.000 0.961 95 L N -1.911 119.306 121.223 -0.011 0.000 2.640 95 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 95 L C 1.952 178.820 176.870 -0.003 0.000 1.123 95 L CA 0.406 55.242 54.840 -0.007 0.000 0.900 95 L CB -0.012 42.043 42.059 -0.006 0.000 1.146 95 L HN -0.074 nan 8.230 nan 0.000 0.484 96 A N -1.151 121.668 122.820 -0.002 0.000 2.263 96 A HA 0.158 4.478 4.320 -0.000 0.000 0.200 96 A C 1.002 178.586 177.584 0.001 0.000 1.428 96 A CA 0.176 52.214 52.037 0.001 0.000 1.050 96 A CB 0.176 19.178 19.000 0.004 0.000 1.226 96 A HN 0.224 nan 8.150 nan 0.000 0.501 97 S N 1.112 116.811 115.700 -0.001 0.000 2.525 97 S HA 0.531 5.001 4.470 -0.000 0.000 0.285 97 S C 0.357 174.956 174.600 -0.002 0.000 1.283 97 S CA 0.045 58.244 58.200 -0.001 0.000 1.072 97 S CB 0.722 63.920 63.200 -0.003 0.000 0.867 97 S HN 1.195 nan 8.310 nan 0.000 0.492 98 A N 4.567 127.386 122.820 -0.001 0.000 2.316 98 A HA 0.672 4.992 4.320 -0.000 0.000 0.284 98 A C -2.349 175.233 177.584 -0.003 0.000 1.115 98 A CA -2.058 49.979 52.037 -0.001 0.000 0.812 98 A CB -0.381 18.619 19.000 -0.000 0.000 1.064 98 A HN 0.678 nan 8.150 nan 0.000 0.489 99 P HA 0.274 nan 4.420 nan 0.000 0.267 99 P C 1.090 178.388 177.300 -0.003 0.000 1.200 99 P CA 1.853 64.951 63.100 -0.003 0.000 0.772 99 P CB 0.708 32.406 31.700 -0.003 0.000 0.855 100 G N 0.908 109.706 108.800 -0.003 0.000 2.313 100 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 100 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 100 G C 0.316 175.213 174.900 -0.005 0.000 1.023 100 G CA 0.244 45.342 45.100 -0.003 0.000 0.626 100 G HN 0.845 nan 8.290 nan 0.000 0.503 101 T N -0.540 114.010 114.554 -0.006 0.000 2.922 101 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 101 T C 1.732 176.426 174.700 -0.010 0.000 1.005 101 T CA -0.066 62.029 62.100 -0.009 0.000 1.061 101 T CB 1.751 70.614 68.868 -0.008 0.000 1.007 101 T HN 0.315 nan 8.240 nan 0.000 0.502 102 I N 0.835 121.396 120.570 -0.014 0.000 2.113 102 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 102 I C 3.083 179.196 176.117 -0.007 0.000 1.064 102 I CA 1.712 63.004 61.300 -0.013 0.000 1.320 102 I CB -0.333 37.656 38.000 -0.018 0.000 1.028 102 I HN 0.705 nan 8.210 nan 0.000 0.406 103 R N 0.270 120.767 120.500 -0.005 0.000 2.073 103 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 103 R C 2.449 178.746 176.300 -0.005 0.000 1.120 103 R CA 1.288 57.386 56.100 -0.003 0.000 0.967 103 R CB -0.694 29.606 30.300 0.000 0.000 0.862 103 R HN 0.484 nan 8.270 nan 0.000 0.436 104 G N 0.964 109.760 108.800 -0.006 0.000 2.442 104 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 104 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 104 G C 0.842 175.738 174.900 -0.006 0.000 1.141 104 G CA 1.031 46.128 45.100 -0.006 0.000 0.763 104 G HN 0.221 nan 8.290 nan 0.000 0.554 105 D N -0.083 120.314 120.400 -0.006 0.000 2.162 105 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 105 D C 2.474 178.770 176.300 -0.006 0.000 0.964 105 D CA 0.591 54.588 54.000 -0.006 0.000 0.847 105 D CB 0.133 40.929 40.800 -0.006 0.000 0.988 105 D HN 0.345 nan 8.370 nan 0.000 0.480 106 L N -0.497 120.723 121.223 -0.006 0.000 2.717 106 L HA 0.368 4.708 4.340 -0.000 0.000 0.239 106 L C 0.744 177.612 176.870 -0.003 0.000 1.086 106 L CA -0.143 54.694 54.840 -0.004 0.000 0.897 106 L CB 0.504 42.560 42.059 -0.004 0.000 1.214 106 L HN -0.173 nan 8.230 nan 0.000 0.508 107 A N 0.305 123.122 122.820 -0.005 0.000 2.312 107 A HA 0.466 4.786 4.320 -0.000 0.000 0.328 107 A C -0.038 177.536 177.584 -0.017 0.000 1.158 107 A CA -0.304 51.728 52.037 -0.008 0.000 0.821 107 A CB 0.608 19.604 19.000 -0.005 0.000 1.170 107 A HN 0.281 nan 8.150 nan 0.000 0.490 108 N N 0.540 119.224 118.700 -0.026 0.000 2.475 108 N HA 0.099 4.839 4.740 -0.000 0.000 0.272 108 N C -1.514 173.969 175.510 -0.046 0.000 1.482 108 N CA 0.006 53.038 53.050 -0.030 0.000 0.863 108 N CB 0.365 38.838 38.487 -0.024 0.000 1.400 108 N HN 0.743 nan 8.380 nan 0.000 0.489 109 D N 0.382 120.746 120.400 -0.060 0.000 2.736 109 D HA 0.112 4.752 4.640 -0.000 0.000 0.223 109 D C 0.384 176.624 176.300 -0.101 0.000 1.231 109 D CA -0.561 53.385 54.000 -0.089 0.000 0.818 109 D CB 1.974 42.700 40.800 -0.122 0.000 1.587 109 D HN -0.025 nan 8.370 nan 0.000 0.463 110 I N 2.811 123.312 120.570 -0.115 0.000 2.439 110 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 110 I C 2.269 178.279 176.117 -0.180 0.000 1.139 110 I CA 1.255 62.478 61.300 -0.127 0.000 1.438 110 I CB -0.048 37.880 38.000 -0.121 0.000 1.085 110 I HN 0.437 nan 8.210 nan 0.000 0.427 111 R N 0.536 120.898 120.500 -0.230 0.000 2.103 111 R HA 0.113 4.453 4.340 -0.000 0.000 0.212 111 R C 0.254 176.331 176.300 -0.371 0.000 1.107 111 R CA 0.314 56.228 56.100 -0.311 0.000 1.025 111 R CB 0.001 30.081 30.300 -0.367 0.000 0.929 111 R HN 0.267 nan 8.270 nan 0.000 0.456 112 E N 2.244 122.172 120.200 -0.453 0.000 1.893 112 E HA 0.044 4.394 4.350 -0.000 0.000 0.269 112 E C -0.899 175.649 176.600 -0.088 0.000 1.129 112 E CA -0.127 56.025 56.400 -0.413 0.000 0.904 112 E CB 0.657 30.073 29.700 -0.472 0.000 1.077 112 E HN 0.462 nan 8.360 nan 0.000 0.407 113 N N 3.307 122.028 118.700 0.034 0.000 2.299 113 N HA 0.139 4.879 4.740 -0.000 0.000 0.246 113 N C 0.561 176.120 175.510 0.082 0.000 1.254 113 N CA -0.385 52.690 53.050 0.040 0.000 0.879 113 N CB 0.246 38.742 38.487 0.016 0.000 1.214 113 N HN 0.470 nan 8.380 nan 0.000 0.510 114 L N -1.837 119.465 121.223 0.131 0.000 3.570 114 L HA -0.253 4.087 4.340 -0.000 0.000 0.382 114 L C -0.013 176.910 176.870 0.089 0.000 0.698 114 L CA 1.622 56.523 54.840 0.101 0.000 2.990 114 L CB -1.014 41.074 42.059 0.048 0.000 0.731 114 L HN 0.467 nan 8.230 nan 0.000 0.725 115 I N -1.391 119.237 120.570 0.096 0.000 2.752 115 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 115 I C -0.875 175.330 176.117 0.147 0.000 1.219 115 I CA -0.667 60.687 61.300 0.089 0.000 1.030 115 I CB 2.020 40.042 38.000 0.036 0.000 1.259 115 I HN 0.163 nan 8.210 nan 0.000 0.423 116 H N 6.221 125.325 119.070 0.057 0.000 2.529 116 H HA 0.870 5.426 4.556 -0.000 0.000 0.348 116 H C -1.434 173.936 175.328 0.071 0.000 1.152 116 H CA -0.262 55.842 56.048 0.093 0.000 1.202 116 H CB 1.968 31.800 29.762 0.116 0.000 1.562 116 H HN 0.697 nan 8.280 nan 0.000 0.515 117 A N 3.240 125.584 122.820 -0.795 0.000 2.408 117 A HA 0.440 4.760 4.320 -0.000 0.000 0.295 117 A C -0.641 176.603 177.584 -0.567 0.000 1.040 117 A CA -0.721 50.983 52.037 -0.556 0.000 0.707 117 A CB 1.008 19.860 19.000 -0.247 0.000 1.235 117 A HN 0.776 nan 8.150 nan 0.000 0.418 118 S N 1.791 117.291 115.700 -0.333 0.000 2.642 118 S HA 0.038 4.508 4.470 -0.000 0.000 0.308 118 S C 0.922 175.482 174.600 -0.067 0.000 1.255 118 S CA 0.874 59.015 58.200 -0.098 0.000 1.057 118 S CB 0.375 63.576 63.200 0.001 0.000 0.785 118 S HN 0.827 nan 8.310 nan 0.000 0.500 119 D N 0.245 120.643 120.400 -0.003 0.000 2.367 119 D HA 0.056 4.696 4.640 -0.000 0.000 0.207 119 D C 0.599 176.907 176.300 0.013 0.000 1.034 119 D CA 0.181 54.186 54.000 0.009 0.000 0.861 119 D CB 0.089 40.917 40.800 0.046 0.000 0.943 119 D HN 0.472 nan 8.370 nan 0.000 0.515 120 S N -1.652 114.058 115.700 0.018 0.000 2.656 120 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 120 S C 0.567 175.179 174.600 0.020 0.000 1.168 120 S CA -0.693 57.518 58.200 0.018 0.000 0.817 120 S CB 2.106 65.319 63.200 0.021 0.000 1.146 120 S HN -0.156 nan 8.310 nan 0.000 0.475 121 E N 0.727 120.939 120.200 0.020 0.000 2.038 121 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 121 E C 1.236 177.853 176.600 0.028 0.000 1.000 121 E CA 2.316 58.730 56.400 0.024 0.000 0.803 121 E CB -0.150 29.564 29.700 0.022 0.000 0.750 121 E HN 0.760 nan 8.360 nan 0.000 0.448 122 D N -0.357 120.058 120.400 0.024 0.000 2.144 122 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 122 D C 1.938 178.253 176.300 0.025 0.000 0.978 122 D CA 0.813 54.827 54.000 0.023 0.000 0.833 122 D CB -0.622 40.188 40.800 0.016 0.000 0.961 122 D HN -0.002 nan 8.370 nan 0.000 0.470 123 S N 0.946 116.662 115.700 0.026 0.000 2.374 123 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 123 S C 2.199 176.827 174.600 0.048 0.000 1.037 123 S CA 1.536 59.754 58.200 0.030 0.000 1.024 123 S CB -0.455 62.768 63.200 0.039 0.000 0.861 123 S HN 0.548 nan 8.310 nan 0.000 0.456 124 A N 1.145 123.997 122.820 0.052 0.000 1.873 124 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 124 A C 2.374 180.012 177.584 0.089 0.000 1.186 124 A CA 1.745 53.826 52.037 0.072 0.000 0.616 124 A CB -0.881 18.151 19.000 0.054 0.000 0.823 124 A HN 0.400 nan 8.150 nan 0.000 0.442 125 V N 0.005 119.959 119.914 0.067 0.000 2.358 125 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 125 V C 2.281 178.420 176.094 0.074 0.000 1.047 125 V CA 2.003 64.345 62.300 0.071 0.000 1.035 125 V CB -0.996 30.857 31.823 0.049 0.000 0.658 125 V HN 0.504 nan 8.190 nan 0.000 0.452 126 D N 0.828 121.259 120.400 0.051 0.000 2.106 126 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 126 D C 2.223 178.548 176.300 0.041 0.000 0.997 126 D CA 2.064 56.081 54.000 0.029 0.000 0.834 126 D CB -0.061 40.742 40.800 0.005 0.000 0.956 126 D HN 0.651 nan 8.370 nan 0.000 0.448 127 E N -0.409 119.839 120.200 0.079 0.000 2.158 127 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 127 E C 2.463 179.262 176.600 0.333 0.000 0.982 127 E CA 0.170 56.668 56.400 0.164 0.000 0.823 127 E CB 0.141 29.954 29.700 0.188 0.000 0.766 127 E HN 0.382 nan 8.360 nan 0.000 0.468 128 I N 1.738 122.483 120.570 0.291 0.000 2.361 128 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 128 I C 2.560 178.870 176.117 0.321 0.000 1.133 128 I CA 1.160 62.683 61.300 0.372 0.000 1.413 128 I CB -0.412 37.742 38.000 0.257 0.000 1.073 128 I HN 0.127 nan 8.210 nan 0.000 0.424 129 S N 1.336 117.144 115.700 0.180 0.000 2.368 129 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 129 S C 1.988 176.621 174.600 0.056 0.000 1.030 129 S CA 0.960 59.228 58.200 0.113 0.000 0.999 129 S CB -0.832 62.402 63.200 0.057 0.000 0.844 129 S HN 0.393 nan 8.310 nan 0.000 0.459 130 I N -0.225 120.330 120.570 -0.024 0.000 2.179 130 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 130 I C 2.390 178.287 176.117 -0.367 0.000 1.088 130 I CA 1.669 62.809 61.300 -0.267 0.000 1.357 130 I CB -0.338 37.388 38.000 -0.456 0.000 1.051 130 I HN 0.357 nan 8.210 nan 0.000 0.409 131 W N -0.476 120.817 121.300 -0.012 0.000 2.576 131 W HA 0.098 4.758 4.660 -0.000 0.000 0.275 131 W C 0.257 176.511 176.519 -0.440 0.000 1.241 131 W CA -0.156 57.071 57.345 -0.197 0.000 1.328 131 W CB 0.120 29.440 29.460 -0.233 0.000 1.092 131 W HN -0.152 nan 8.180 nan 0.000 0.586 132 F N 0.886 121.026 119.950 0.317 0.000 2.676 132 F HA 0.380 4.907 4.527 -0.000 0.000 0.371 132 F C -2.332 173.544 175.800 0.126 0.000 1.141 132 F CA -2.496 55.628 58.000 0.207 0.000 1.133 132 F CB 0.274 39.381 39.000 0.178 0.000 1.376 132 F HN -0.405 nan 8.300 nan 0.000 0.491 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.173 63.100 0.122 0.000 0.800 133 P CB 0.000 31.740 31.700 0.067 0.000 0.726