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 3ota_1_X DATA FIRST_RESID 2 DATA SEQUENCE IVGLGTDIAE IERVEKALAR SGENFARRIL TDSELEQFHA SKQQGRFLAK DATA SEQUENCE RFAAKEAASK ALGTGIAQGV TFHDFTISHD KLGKPLLILS GQAAELASQL DATA SEQUENCE QVENIHLSIS DERHYAXATV ILERR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.127 176.117 0.016 0.000 1.063 2 I CA 0.000 61.313 61.300 0.022 0.000 1.566 2 I CB 0.000 38.010 38.000 0.017 0.000 1.214 3 V N 3.780 123.706 119.914 0.019 0.000 2.878 3 V HA 0.322 4.441 4.120 -0.001 0.000 0.250 3 V C 0.958 177.058 176.094 0.010 0.000 1.075 3 V CA 1.501 63.808 62.300 0.013 0.000 1.096 3 V CB 0.547 32.378 31.823 0.012 0.000 0.724 3 V HN 0.882 nan 8.190 nan 0.000 0.467 4 G N -0.409 108.399 108.800 0.014 0.000 2.667 4 G HA2 0.550 4.509 3.960 -0.001 0.000 0.294 4 G HA3 0.550 4.509 3.960 -0.001 0.000 0.294 4 G C -2.340 172.564 174.900 0.008 0.000 1.467 4 G CA -0.425 44.680 45.100 0.007 0.000 0.852 4 G HN 0.017 nan 8.290 nan 0.000 0.521 5 L N 0.838 122.060 121.223 -0.002 0.000 2.410 5 L HA 0.950 5.289 4.340 -0.001 0.000 0.270 5 L C 0.008 176.865 176.870 -0.021 0.000 0.983 5 L CA -0.215 54.621 54.840 -0.007 0.000 0.822 5 L CB 2.112 44.167 42.059 -0.006 0.000 1.285 5 L HN 1.120 nan 8.230 nan 0.000 0.409 6 G N 1.304 110.086 108.800 -0.030 0.000 2.667 6 G HA2 0.628 4.587 3.960 -0.001 0.000 0.298 6 G HA3 0.628 4.587 3.960 -0.001 0.000 0.298 6 G C -1.576 173.295 174.900 -0.047 0.000 1.377 6 G CA -0.420 44.651 45.100 -0.048 0.000 0.964 6 G HN 0.668 nan 8.290 nan 0.000 0.493 7 T N -0.377 114.150 114.554 -0.045 0.000 2.900 7 T HA 0.642 4.992 4.350 -0.001 0.000 0.303 7 T C -2.003 172.677 174.700 -0.034 0.000 1.142 7 T CA -0.456 61.623 62.100 -0.035 0.000 1.007 7 T CB 2.291 71.146 68.868 -0.022 0.000 1.156 7 T HN 0.628 nan 8.240 nan 0.000 0.490 8 D N 1.516 121.905 120.400 -0.019 0.000 2.736 8 D HA 0.571 5.210 4.640 -0.001 0.000 0.223 8 D C -1.541 174.784 176.300 0.042 0.000 1.231 8 D CA -0.465 53.538 54.000 0.004 0.000 0.818 8 D CB 1.682 42.469 40.800 -0.021 0.000 1.587 8 D HN 0.585 nan 8.370 nan 0.000 0.463 9 I N 1.881 122.494 120.570 0.072 0.000 2.545 9 I HA 0.840 5.010 4.170 -0.001 0.000 0.292 9 I C -1.587 174.642 176.117 0.186 0.000 1.040 9 I CA -0.594 60.769 61.300 0.105 0.000 1.068 9 I CB 1.488 39.509 38.000 0.036 0.000 1.251 9 I HN 0.529 nan 8.210 nan 0.000 0.424 10 A N 6.014 128.981 122.820 0.245 0.000 2.393 10 A HA 0.467 4.786 4.320 -0.001 0.000 0.306 10 A C -0.988 176.760 177.584 0.274 0.000 1.050 10 A CA -0.596 51.602 52.037 0.269 0.000 0.724 10 A CB 1.409 20.597 19.000 0.314 0.000 1.248 10 A HN 0.771 nan 8.150 nan 0.000 0.424 11 E N 2.548 122.874 120.200 0.210 0.000 2.152 11 E HA 0.306 4.655 4.350 -0.001 0.000 0.285 11 E C 0.323 176.921 176.600 -0.004 0.000 1.043 11 E CA -0.358 56.096 56.400 0.090 0.000 0.839 11 E CB 0.450 30.205 29.700 0.092 0.000 1.069 11 E HN 0.623 nan 8.360 nan 0.000 0.399 12 I N 3.896 124.433 120.570 -0.055 0.000 2.226 12 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 12 I C 2.296 178.399 176.117 -0.024 0.000 1.100 12 I CA 1.136 62.423 61.300 -0.020 0.000 1.374 12 I CB -0.200 37.781 38.000 -0.032 0.000 1.057 12 I HN 0.681 nan 8.210 nan 0.000 0.413 13 E N 1.320 121.495 120.200 -0.041 0.000 2.160 13 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 13 E C 2.324 178.900 176.600 -0.039 0.000 0.991 13 E CA 1.149 57.533 56.400 -0.027 0.000 0.810 13 E CB 0.070 29.761 29.700 -0.015 0.000 0.742 13 E HN 0.356 nan 8.360 nan 0.000 0.466 14 R N -0.223 120.247 120.500 -0.050 0.000 2.096 14 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 14 R C 2.407 178.635 176.300 -0.120 0.000 1.127 14 R CA 1.359 57.410 56.100 -0.082 0.000 0.968 14 R CB -0.151 30.104 30.300 -0.076 0.000 0.861 14 R HN 0.135 nan 8.270 nan 0.000 0.440 15 V N 1.206 121.075 119.914 -0.074 0.000 2.358 15 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 15 V C 1.947 178.053 176.094 0.021 0.000 1.047 15 V CA 1.759 64.051 62.300 -0.014 0.000 1.035 15 V CB -0.416 31.446 31.823 0.066 0.000 0.658 15 V HN 0.338 nan 8.190 nan 0.000 0.452 16 E N 0.090 120.301 120.200 0.017 0.000 2.077 16 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 16 E C 2.306 178.898 176.600 -0.013 0.000 0.989 16 E CA 1.283 57.699 56.400 0.026 0.000 0.800 16 E CB -0.164 29.545 29.700 0.016 0.000 0.746 16 E HN 0.556 nan 8.360 nan 0.000 0.452 17 K N 0.383 120.751 120.400 -0.054 0.000 2.057 17 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 17 K C 2.180 178.704 176.600 -0.127 0.000 1.049 17 K CA 1.049 57.291 56.287 -0.076 0.000 0.931 17 K CB -0.111 32.341 32.500 -0.081 0.000 0.714 17 K HN 0.054 nan 8.250 nan 0.000 0.440 18 A N 1.331 124.011 122.820 -0.233 0.000 1.933 18 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 18 A C 2.092 179.530 177.584 -0.244 0.000 1.175 18 A CA 1.185 52.967 52.037 -0.426 0.000 0.628 18 A CB -0.571 17.807 19.000 -1.037 0.000 0.814 18 A HN 0.154 nan 8.150 nan 0.000 0.444 19 L N -0.829 120.371 121.223 -0.039 0.000 2.083 19 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 19 L C 3.022 179.936 176.870 0.072 0.000 1.083 19 L CA 1.010 55.933 54.840 0.137 0.000 0.752 19 L CB -0.488 41.710 42.059 0.231 0.000 0.899 19 L HN 0.436 nan 8.230 nan 0.000 0.433 20 A N -0.147 122.686 122.820 0.022 0.000 2.070 20 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 20 A C 2.346 179.929 177.584 -0.001 0.000 1.159 20 A CA 1.308 53.351 52.037 0.011 0.000 0.656 20 A CB -0.320 18.678 19.000 -0.004 0.000 0.800 20 A HN 0.365 nan 8.150 nan 0.000 0.453 21 R N -1.577 118.909 120.500 -0.023 0.000 2.087 21 R HA 0.141 4.481 4.340 -0.001 0.000 0.216 21 R C 1.573 177.870 176.300 -0.004 0.000 1.114 21 R CA 1.313 57.397 56.100 -0.027 0.000 1.002 21 R CB -0.019 30.244 30.300 -0.062 0.000 0.903 21 R HN 0.387 nan 8.270 nan 0.000 0.445 22 S N -0.656 115.047 115.700 0.005 0.000 2.578 22 S HA 0.228 4.698 4.470 -0.001 0.000 0.228 22 S C 0.803 175.471 174.600 0.114 0.000 1.022 22 S CA 0.209 58.438 58.200 0.049 0.000 0.967 22 S CB 1.245 64.469 63.200 0.040 0.000 0.914 22 S HN 0.607 nan 8.310 nan 0.000 0.515 23 G N 2.752 111.635 108.800 0.139 0.000 2.685 23 G HA2 -0.466 3.494 3.960 -0.001 0.000 0.329 23 G HA3 -0.466 3.494 3.960 -0.001 0.000 0.329 23 G C 0.797 175.826 174.900 0.214 0.000 1.271 23 G CA 1.195 46.406 45.100 0.185 0.000 1.003 23 G HN 0.453 nan 8.290 nan 0.000 0.549 24 E N 0.736 121.046 120.200 0.183 0.000 2.160 24 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 24 E C 2.361 179.024 176.600 0.106 0.000 0.991 24 E CA 2.008 58.510 56.400 0.169 0.000 0.810 24 E CB -0.328 29.472 29.700 0.166 0.000 0.742 24 E HN 0.459 nan 8.360 nan 0.000 0.466 25 N N -0.411 118.358 118.700 0.115 0.000 2.166 25 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 25 N C 1.525 177.110 175.510 0.126 0.000 1.019 25 N CA 1.164 54.276 53.050 0.103 0.000 0.856 25 N CB -0.470 38.075 38.487 0.098 0.000 0.993 25 N HN 0.253 nan 8.380 nan 0.000 0.426 26 F N 1.671 121.615 119.950 -0.010 0.000 2.098 26 F HA 0.073 4.599 4.527 -0.001 0.000 0.294 26 F C 2.224 177.967 175.800 -0.096 0.000 1.107 26 F CA 1.142 59.114 58.000 -0.046 0.000 1.234 26 F CB -0.732 38.241 39.000 -0.045 0.000 1.002 26 F HN 0.011 nan 8.300 nan 0.000 0.472 27 A N 0.799 123.452 122.820 -0.278 0.000 1.908 27 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 27 A C 2.455 179.787 177.584 -0.419 0.000 1.181 27 A CA 1.864 53.564 52.037 -0.562 0.000 0.627 27 A CB -0.954 17.619 19.000 -0.710 0.000 0.818 27 A HN 0.482 nan 8.150 nan 0.000 0.445 28 R N -0.480 119.906 120.500 -0.191 0.000 2.189 28 R HA -0.090 4.249 4.340 -0.001 0.000 0.218 28 R C 2.275 178.605 176.300 0.050 0.000 1.074 28 R CA 1.313 57.381 56.100 -0.054 0.000 0.991 28 R CB -0.206 30.109 30.300 0.025 0.000 0.883 28 R HN 0.579 nan 8.270 nan 0.000 0.457 29 R N 0.301 120.755 120.500 -0.077 0.000 2.090 29 R HA -0.014 4.325 4.340 -0.001 0.000 0.228 29 R C 1.858 178.065 176.300 -0.155 0.000 1.110 29 R CA 1.348 57.392 56.100 -0.094 0.000 0.973 29 R CB -0.095 30.152 30.300 -0.088 0.000 0.869 29 R HN 0.255 nan 8.270 nan 0.000 0.440 30 I N 0.304 120.686 120.570 -0.314 0.000 2.703 30 I HA 0.005 4.174 4.170 -0.001 0.000 0.259 30 I C 0.436 176.529 176.117 -0.039 0.000 1.151 30 I CA 0.264 61.325 61.300 -0.399 0.000 1.470 30 I CB 0.214 37.840 38.000 -0.623 0.000 1.112 30 I HN 0.039 nan 8.210 nan 0.000 0.437 31 L N 0.997 122.192 121.223 -0.046 0.000 2.322 31 L HA 0.316 4.655 4.340 -0.001 0.000 0.279 31 L C 0.580 177.432 176.870 -0.029 0.000 1.036 31 L CA -0.686 54.141 54.840 -0.020 0.000 0.807 31 L CB 1.535 43.493 42.059 -0.167 0.000 1.226 31 L HN 0.166 nan 8.230 nan 0.000 0.433 32 T N -2.858 111.650 114.554 -0.077 0.000 2.766 32 T HA 0.043 4.393 4.350 -0.001 0.000 0.295 32 T C 0.726 175.319 174.700 -0.177 0.000 1.024 32 T CA -0.631 61.312 62.100 -0.262 0.000 1.018 32 T CB 0.918 69.698 68.868 -0.147 0.000 1.002 32 T HN 0.498 nan 8.240 nan 0.000 0.532 33 D N 0.172 120.465 120.400 -0.177 0.000 2.182 33 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 33 D C 2.215 178.487 176.300 -0.046 0.000 0.986 33 D CA 1.416 55.362 54.000 -0.090 0.000 0.847 33 D CB -0.474 40.286 40.800 -0.067 0.000 0.942 33 D HN 0.597 nan 8.370 nan 0.000 0.467 34 S N -0.015 115.663 115.700 -0.037 0.000 2.387 34 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 34 S C 1.696 176.311 174.600 0.025 0.000 1.026 34 S CA 0.869 59.070 58.200 0.001 0.000 0.972 34 S CB -0.009 63.195 63.200 0.006 0.000 0.814 34 S HN 0.204 nan 8.310 nan 0.000 0.477 35 E N 0.649 120.865 120.200 0.028 0.000 2.150 35 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 35 E C 1.996 178.623 176.600 0.045 0.000 0.985 35 E CA 0.922 57.378 56.400 0.094 0.000 0.814 35 E CB -0.220 29.546 29.700 0.109 0.000 0.752 35 E HN 0.482 nan 8.360 nan 0.000 0.466 36 L N 0.947 122.126 121.223 -0.073 0.000 2.131 36 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 36 L C 2.591 179.300 176.870 -0.269 0.000 1.092 36 L CA 1.082 55.774 54.840 -0.247 0.000 0.759 36 L CB -0.273 41.633 42.059 -0.255 0.000 0.903 36 L HN 0.200 nan 8.230 nan 0.000 0.435 37 E N 0.098 120.261 120.200 -0.060 0.000 2.077 37 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 37 E C 2.108 178.701 176.600 -0.012 0.000 0.989 37 E CA 1.457 57.869 56.400 0.019 0.000 0.800 37 E CB 0.085 29.811 29.700 0.044 0.000 0.746 37 E HN 0.568 nan 8.360 nan 0.000 0.452 38 Q N -0.445 119.351 119.800 -0.006 0.000 2.083 38 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 38 Q C 2.022 177.804 176.000 -0.364 0.000 0.969 38 Q CA 1.282 57.071 55.803 -0.025 0.000 0.838 38 Q CB -0.303 28.565 28.738 0.217 0.000 0.900 38 Q HN 0.314 nan 8.270 nan 0.000 0.436 39 F N 1.354 120.849 119.950 -0.758 0.000 2.095 39 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 39 F C 1.852 177.331 175.800 -0.536 0.000 1.104 39 F CA 1.965 59.288 58.000 -1.129 0.000 1.232 39 F CB -0.297 38.258 39.000 -0.743 0.000 0.987 39 F HN 0.110 nan 8.300 nan 0.000 0.475 40 H N -0.788 118.115 119.070 -0.279 0.000 2.421 40 H HA -0.034 4.521 4.556 -0.001 0.000 0.298 40 H C 2.204 177.361 175.328 -0.285 0.000 1.087 40 H CA 0.614 56.493 56.048 -0.282 0.000 1.330 40 H CB -0.181 29.538 29.762 -0.071 0.000 1.388 40 H HN 0.390 nan 8.280 nan 0.000 0.526 41 A N 0.518 123.263 122.820 -0.125 0.000 2.169 41 A HA -0.002 4.317 4.320 -0.001 0.000 0.212 41 A C 1.382 178.870 177.584 -0.159 0.000 1.153 41 A CA 0.129 52.100 52.037 -0.110 0.000 0.756 41 A CB 0.016 18.980 19.000 -0.059 0.000 0.813 41 A HN 0.254 nan 8.150 nan 0.000 0.471 42 S N -0.341 115.189 115.700 -0.284 0.000 2.576 42 S HA 0.208 4.677 4.470 -0.001 0.000 0.276 42 S C 0.715 175.199 174.600 -0.194 0.000 1.339 42 S CA -0.189 57.870 58.200 -0.235 0.000 1.039 42 S CB 0.517 63.513 63.200 -0.341 0.000 0.902 42 S HN 0.428 nan 8.310 nan 0.000 0.516 43 K N 1.610 121.947 120.400 -0.105 0.000 2.373 43 K HA 0.110 4.429 4.320 -0.001 0.000 0.202 43 K C 0.096 176.660 176.600 -0.060 0.000 1.025 43 K CA 0.002 56.239 56.287 -0.084 0.000 1.115 43 K CB 0.305 32.773 32.500 -0.054 0.000 0.858 43 K HN 0.747 nan 8.250 nan 0.000 0.525 44 Q N -0.147 119.627 119.800 -0.044 0.000 3.048 44 Q HA 0.210 4.550 4.340 -0.001 0.000 0.337 44 Q C 0.074 176.096 176.000 0.037 0.000 0.845 44 Q CA -0.247 55.558 55.803 0.003 0.000 0.942 44 Q CB 0.739 29.498 28.738 0.034 0.000 1.454 44 Q HN 0.012 nan 8.270 nan 0.000 0.392 45 Q N 0.773 120.538 119.800 -0.059 0.000 2.124 45 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 45 Q C 1.857 178.008 176.000 0.252 0.000 0.977 45 Q CA 1.897 57.653 55.803 -0.079 0.000 0.850 45 Q CB 0.033 28.482 28.738 -0.482 0.000 0.901 45 Q HN 0.779 nan 8.270 nan 0.000 0.429 46 G N 1.111 110.018 108.800 0.179 0.000 2.418 46 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 46 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 46 G C 1.355 176.371 174.900 0.193 0.000 1.158 46 G CA 0.535 45.754 45.100 0.198 0.000 0.771 46 G HN 0.209 nan 8.290 nan 0.000 0.545 47 R N -0.726 119.867 120.500 0.155 0.000 2.075 47 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 47 R C 2.330 178.746 176.300 0.194 0.000 1.126 47 R CA 1.150 57.330 56.100 0.133 0.000 0.963 47 R CB -0.631 29.721 30.300 0.088 0.000 0.858 47 R HN 0.435 nan 8.270 nan 0.000 0.435 48 F N 1.495 121.509 119.950 0.107 0.000 2.095 48 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 48 F C 2.077 177.982 175.800 0.174 0.000 1.104 48 F CA 1.308 59.394 58.000 0.143 0.000 1.232 48 F CB -0.125 38.975 39.000 0.167 0.000 0.987 48 F HN -0.050 nan 8.300 nan 0.000 0.475 49 L N 0.608 122.158 121.223 0.546 0.000 2.109 49 L HA 0.061 4.401 4.340 -0.001 0.000 0.207 49 L C 2.440 179.423 176.870 0.188 0.000 1.086 49 L CA 1.813 56.861 54.840 0.346 0.000 0.760 49 L CB -1.307 40.918 42.059 0.277 0.000 0.910 49 L HN 0.174 nan 8.230 nan 0.000 0.437 50 A N -0.559 122.368 122.820 0.178 0.000 1.908 50 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 50 A C 2.354 180.036 177.584 0.163 0.000 1.181 50 A CA 2.009 54.140 52.037 0.157 0.000 0.627 50 A CB -0.477 18.593 19.000 0.118 0.000 0.818 50 A HN 0.487 nan 8.150 nan 0.000 0.445 51 K N -0.998 119.453 120.400 0.084 0.000 2.057 51 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 51 K C 2.305 178.906 176.600 0.001 0.000 1.050 51 K CA 1.053 57.357 56.287 0.027 0.000 0.935 51 K CB -0.141 32.334 32.500 -0.040 0.000 0.715 51 K HN 0.235 nan 8.250 nan 0.000 0.439 52 R N 0.260 120.739 120.500 -0.034 0.000 2.081 52 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 52 R C 2.155 178.478 176.300 0.038 0.000 1.131 52 R CA 1.132 57.213 56.100 -0.031 0.000 0.960 52 R CB -0.827 29.450 30.300 -0.037 0.000 0.856 52 R HN 0.225 nan 8.270 nan 0.000 0.436 53 F N 1.610 121.526 119.950 -0.055 0.000 2.069 53 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 53 F C 2.326 178.147 175.800 0.035 0.000 1.113 53 F CA 1.638 59.614 58.000 -0.040 0.000 1.214 53 F CB -0.410 38.562 39.000 -0.047 0.000 0.978 53 F HN 0.059 nan 8.300 nan 0.000 0.474 54 A N 0.363 123.275 122.820 0.154 0.000 1.883 54 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 54 A C 2.408 179.944 177.584 -0.079 0.000 1.186 54 A CA 2.016 54.080 52.037 0.044 0.000 0.624 54 A CB -1.638 17.427 19.000 0.107 0.000 0.822 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 A N -0.305 122.474 122.820 -0.069 0.000 1.902 55 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 55 A C 2.131 179.585 177.584 -0.216 0.000 1.181 55 A CA 1.871 53.841 52.037 -0.113 0.000 0.623 55 A CB -0.412 18.536 19.000 -0.086 0.000 0.818 55 A HN 0.564 nan 8.150 nan 0.000 0.443 56 K N -0.529 119.736 120.400 -0.226 0.000 2.103 56 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 56 K C 1.948 178.218 176.600 -0.551 0.000 1.052 56 K CA 1.206 57.252 56.287 -0.401 0.000 0.945 56 K CB -0.120 32.357 32.500 -0.038 0.000 0.722 56 K HN 0.569 nan 8.250 nan 0.000 0.443 57 E N 0.812 120.775 120.200 -0.394 0.000 2.072 57 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 57 E C 2.121 178.537 176.600 -0.307 0.000 0.985 57 E CA 0.967 57.139 56.400 -0.379 0.000 0.801 57 E CB -0.080 29.401 29.700 -0.365 0.000 0.750 57 E HN 0.290 nan 8.360 nan 0.000 0.452 58 A N 1.712 124.384 122.820 -0.246 0.000 1.908 58 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 58 A C 2.421 179.864 177.584 -0.235 0.000 1.181 58 A CA 1.905 53.831 52.037 -0.184 0.000 0.627 58 A CB -0.629 18.295 19.000 -0.126 0.000 0.818 58 A HN 0.296 nan 8.150 nan 0.000 0.445 59 A N 0.239 122.835 122.820 -0.373 0.000 1.902 59 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 59 A C 2.516 179.868 177.584 -0.386 0.000 1.181 59 A CA 2.394 54.183 52.037 -0.413 0.000 0.623 59 A CB -0.997 17.608 19.000 -0.658 0.000 0.818 59 A HN 1.081 nan 8.150 nan 0.000 0.443 60 S N -0.175 115.185 115.700 -0.566 0.000 2.423 60 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 60 S C 1.765 176.297 174.600 -0.114 0.000 1.014 60 S CA 1.422 59.482 58.200 -0.234 0.000 0.965 60 S CB -0.307 62.727 63.200 -0.277 0.000 0.785 60 S HN 0.620 nan 8.310 nan 0.000 0.495 61 K N 1.329 121.644 120.400 -0.142 0.000 2.116 61 K HA 0.237 4.557 4.320 -0.001 0.000 0.203 61 K C 2.501 179.070 176.600 -0.052 0.000 1.052 61 K CA 0.904 57.141 56.287 -0.082 0.000 0.952 61 K CB -0.415 32.036 32.500 -0.081 0.000 0.729 61 K HN 0.476 nan 8.250 nan 0.000 0.446 62 A N 1.361 124.146 122.820 -0.057 0.000 1.969 62 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 62 A C 2.024 179.607 177.584 -0.001 0.000 1.169 62 A CA 1.081 53.103 52.037 -0.025 0.000 0.635 62 A CB -0.492 18.494 19.000 -0.023 0.000 0.810 62 A HN 0.161 nan 8.150 nan 0.000 0.445 63 L N -1.645 119.587 121.223 0.015 0.000 2.291 63 L HA 0.036 4.376 4.340 -0.001 0.000 0.214 63 L C 1.904 178.782 176.870 0.013 0.000 1.120 63 L CA 0.891 55.752 54.840 0.035 0.000 0.799 63 L CB -0.165 41.947 42.059 0.088 0.000 0.925 63 L HN 0.619 nan 8.230 nan 0.000 0.446 64 G N -0.980 107.820 108.800 -0.001 0.000 2.176 64 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.232 64 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.232 64 G C 0.856 175.750 174.900 -0.010 0.000 0.986 64 G CA 0.666 45.761 45.100 -0.008 0.000 0.643 64 G HN 0.357 nan 8.290 nan 0.000 0.522 65 T N -2.273 112.276 114.554 -0.008 0.000 3.018 65 T HA 0.528 4.878 4.350 -0.001 0.000 0.246 65 T C 2.140 176.823 174.700 -0.030 0.000 1.026 65 T CA 1.538 63.630 62.100 -0.014 0.000 1.081 65 T CB 0.715 69.579 68.868 -0.007 0.000 0.970 65 T HN 2.312 nan 8.240 nan 0.000 0.475 66 G N 1.997 110.771 108.800 -0.043 0.000 2.693 66 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.226 66 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.226 66 G C -0.431 174.408 174.900 -0.101 0.000 1.354 66 G CA -0.371 44.680 45.100 -0.083 0.000 0.873 66 G HN 0.495 nan 8.290 nan 0.000 0.562 67 I N 2.353 122.821 120.570 -0.170 0.000 2.227 67 I HA 0.559 4.729 4.170 -0.001 0.000 0.297 67 I C 1.051 177.093 176.117 -0.124 0.000 1.173 67 I CA 1.080 62.243 61.300 -0.228 0.000 1.356 67 I CB -1.124 36.585 38.000 -0.486 0.000 1.485 67 I HN 1.384 nan 8.210 nan 0.000 0.604 68 A N 4.789 127.561 122.820 -0.080 0.000 2.483 68 A HA 0.538 4.858 4.320 -0.001 0.000 0.294 68 A C -0.234 177.326 177.584 -0.039 0.000 1.077 68 A CA -0.435 51.573 52.037 -0.049 0.000 0.633 68 A CB 0.910 19.889 19.000 -0.035 0.000 1.318 68 A HN 0.336 nan 8.150 nan 0.000 0.455 69 Q N -1.251 118.532 119.800 -0.029 0.000 2.481 69 Q HA -0.242 4.097 4.340 -0.001 0.000 0.272 69 Q C 1.107 177.087 176.000 -0.032 0.000 1.157 69 Q CA 2.399 58.186 55.803 -0.026 0.000 0.935 69 Q CB -2.204 26.521 28.738 -0.022 0.000 1.338 69 Q HN 2.823 nan 8.270 nan 0.000 0.494 70 G N -2.512 106.266 108.800 -0.037 0.000 2.217 70 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 70 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 70 G C 0.169 175.031 174.900 -0.063 0.000 0.990 70 G CA 0.003 45.077 45.100 -0.043 0.000 0.627 70 G HN 0.391 nan 8.290 nan 0.000 0.522 71 V N 2.551 122.424 119.914 -0.068 0.000 2.461 71 V HA 0.651 4.770 4.120 -0.001 0.000 0.275 71 V C 0.902 176.935 176.094 -0.102 0.000 1.047 71 V CA 0.592 62.837 62.300 -0.092 0.000 0.955 71 V CB 1.123 32.919 31.823 -0.045 0.000 0.988 71 V HN 0.849 nan 8.190 nan 0.000 0.471 72 T N 0.920 115.400 114.554 -0.123 0.000 2.907 72 T HA 0.525 4.874 4.350 -0.001 0.000 0.290 72 T C 0.644 175.318 174.700 -0.044 0.000 1.066 72 T CA -0.535 61.495 62.100 -0.118 0.000 1.012 72 T CB 1.163 69.981 68.868 -0.084 0.000 1.184 72 T HN 0.173 nan 8.240 nan 0.000 0.522 73 F N -0.021 119.963 119.950 0.056 0.000 2.202 73 F HA -0.018 4.509 4.527 -0.001 0.000 0.301 73 F C 2.499 178.439 175.800 0.233 0.000 1.082 73 F CA 1.431 59.531 58.000 0.167 0.000 1.313 73 F CB -0.557 38.465 39.000 0.036 0.000 1.024 73 F HN 0.744 nan 8.300 nan 0.000 0.495 74 H N -1.169 118.014 119.070 0.188 0.000 2.546 74 H HA -0.099 4.456 4.556 -0.001 0.000 0.277 74 H C 1.000 176.300 175.328 -0.046 0.000 1.004 74 H CA 0.323 56.413 56.048 0.071 0.000 1.231 74 H CB -0.034 29.749 29.762 0.036 0.000 1.382 74 H HN 0.178 nan 8.280 nan 0.000 0.580 75 D N 0.087 120.435 120.400 -0.087 0.000 2.363 75 D HA -0.019 4.620 4.640 -0.001 0.000 0.220 75 D C -0.407 175.527 176.300 -0.610 0.000 0.994 75 D CA 0.660 54.402 54.000 -0.429 0.000 0.890 75 D CB 0.095 40.466 40.800 -0.715 0.000 0.906 75 D HN 0.214 nan 8.370 nan 0.000 0.530 76 F N -0.061 119.912 119.950 0.038 0.000 2.467 76 F HA 0.393 4.920 4.527 -0.001 0.000 0.336 76 F C 0.424 176.240 175.800 0.027 0.000 1.123 76 F CA -0.783 57.227 58.000 0.016 0.000 0.964 76 F CB 1.959 40.964 39.000 0.008 0.000 1.136 76 F HN -0.487 nan 8.300 nan 0.000 0.447 77 T N 4.831 119.477 114.554 0.153 0.000 2.812 77 T HA 0.506 4.855 4.350 -0.001 0.000 0.282 77 T C -0.436 174.293 174.700 0.050 0.000 0.990 77 T CA -0.507 61.645 62.100 0.086 0.000 0.960 77 T CB 1.017 69.907 68.868 0.038 0.000 0.948 77 T HN 0.185 nan 8.240 nan 0.000 0.438 78 I N 2.969 123.554 120.570 0.024 0.000 2.315 78 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 78 I C 0.692 176.758 176.117 -0.086 0.000 1.006 78 I CA -0.195 61.067 61.300 -0.064 0.000 1.265 78 I CB 0.989 38.932 38.000 -0.095 0.000 1.387 78 I HN 0.561 nan 8.210 nan 0.000 0.475 79 S N 5.681 121.282 115.700 -0.164 0.000 2.823 79 S HA 0.720 5.189 4.470 -0.001 0.000 0.316 79 S C -1.044 173.339 174.600 -0.363 0.000 1.116 79 S CA -0.328 57.807 58.200 -0.109 0.000 0.911 79 S CB 1.385 64.574 63.200 -0.019 0.000 1.276 79 S HN 0.684 nan 8.310 nan 0.000 0.565 80 H N 0.170 119.252 119.070 0.021 0.000 2.930 80 H HA 0.392 4.947 4.556 -0.001 0.000 0.371 80 H C -1.085 174.254 175.328 0.018 0.000 1.169 80 H CA -0.719 55.339 56.048 0.017 0.000 1.157 80 H CB 1.157 30.931 29.762 0.020 0.000 1.789 80 H HN 0.702 nan 8.280 nan 0.000 0.547 81 D N 0.353 120.830 120.400 0.127 0.000 2.433 81 D HA 0.048 4.688 4.640 -0.001 0.000 0.255 81 D C 1.081 177.432 176.300 0.085 0.000 1.226 81 D CA -0.796 53.253 54.000 0.082 0.000 1.015 81 D CB 0.841 41.673 40.800 0.053 0.000 1.091 81 D HN 0.692 nan 8.370 nan 0.000 0.527 82 K N -0.494 119.939 120.400 0.055 0.000 2.362 82 K HA -0.051 4.268 4.320 -0.001 0.000 0.200 82 K C 1.477 178.099 176.600 0.038 0.000 1.046 82 K CA 0.989 57.302 56.287 0.043 0.000 0.952 82 K CB -0.378 32.140 32.500 0.031 0.000 0.753 82 K HN 0.398 nan 8.250 nan 0.000 0.466 83 L N 0.138 121.387 121.223 0.043 0.000 2.592 83 L HA 0.227 4.567 4.340 -0.001 0.000 0.227 83 L C 1.029 177.925 176.870 0.042 0.000 1.127 83 L CA 0.441 55.303 54.840 0.036 0.000 0.884 83 L CB 0.150 42.229 42.059 0.033 0.000 1.065 83 L HN 0.651 nan 8.230 nan 0.000 0.457 84 G N 0.626 109.466 108.800 0.066 0.000 2.179 84 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.220 84 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.220 84 G C 0.339 175.346 174.900 0.179 0.000 0.990 84 G CA -0.115 45.034 45.100 0.081 0.000 0.646 84 G HN 0.317 nan 8.290 nan 0.000 0.517 85 K N 2.106 122.586 120.400 0.134 0.000 2.416 85 K HA 0.367 4.686 4.320 -0.001 0.000 0.283 85 K C -1.988 174.669 176.600 0.096 0.000 1.037 85 K CA -1.209 55.143 56.287 0.109 0.000 0.995 85 K CB 0.878 33.415 32.500 0.062 0.000 0.938 85 K HN 0.156 nan 8.250 nan 0.000 0.475 86 P HA 0.133 nan 4.420 nan 0.000 0.279 86 P C -0.992 176.212 177.300 -0.160 0.000 1.239 86 P CA -0.108 62.858 63.100 -0.223 0.000 0.789 86 P CB 0.805 32.409 31.700 -0.160 0.000 0.933 87 L N 2.642 123.732 121.223 -0.222 0.000 2.386 87 L HA 0.524 4.864 4.340 -0.001 0.000 0.271 87 L C -0.247 176.560 176.870 -0.106 0.000 0.993 87 L CA -1.179 53.591 54.840 -0.117 0.000 0.819 87 L CB 2.103 44.112 42.059 -0.083 0.000 1.294 87 L HN 0.231 nan 8.230 nan 0.000 0.414 88 L N 4.215 125.401 121.223 -0.061 0.000 2.313 88 L HA 0.642 4.981 4.340 -0.001 0.000 0.283 88 L C -0.914 175.955 176.870 -0.001 0.000 1.013 88 L CA 0.047 54.876 54.840 -0.018 0.000 0.816 88 L CB 1.309 43.367 42.059 -0.001 0.000 1.236 88 L HN 0.390 nan 8.230 nan 0.000 0.419 89 I N 5.972 126.554 120.570 0.019 0.000 2.465 89 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 89 I C -0.723 175.400 176.117 0.009 0.000 1.014 89 I CA -0.659 60.644 61.300 0.005 0.000 1.093 89 I CB 1.823 39.818 38.000 -0.008 0.000 1.267 89 I HN 0.478 nan 8.210 nan 0.000 0.431 90 L N 5.352 126.561 121.223 -0.024 0.000 2.343 90 L HA 0.639 4.978 4.340 -0.001 0.000 0.275 90 L C 0.234 177.034 176.870 -0.116 0.000 1.056 90 L CA -0.250 54.533 54.840 -0.095 0.000 0.804 90 L CB 1.740 43.745 42.059 -0.089 0.000 1.203 90 L HN 0.733 nan 8.230 nan 0.000 0.440 91 S N -0.066 115.526 115.700 -0.180 0.000 2.794 91 S HA 0.883 5.353 4.470 -0.001 0.000 0.299 91 S C 0.068 174.569 174.600 -0.165 0.000 1.179 91 S CA -0.227 57.894 58.200 -0.133 0.000 0.838 91 S CB 1.421 64.565 63.200 -0.093 0.000 1.206 91 S HN 1.140 nan 8.310 nan 0.000 0.523 92 G N 1.326 110.059 108.800 -0.111 0.000 2.582 92 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.288 92 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.288 92 G C 0.684 175.513 174.900 -0.117 0.000 1.247 92 G CA 1.196 46.234 45.100 -0.104 0.000 0.972 92 G HN 1.139 nan 8.290 nan 0.000 0.557 93 Q N 0.297 120.023 119.800 -0.123 0.000 2.167 93 Q HA 0.254 4.593 4.340 -0.001 0.000 0.202 93 Q C 2.951 178.873 176.000 -0.131 0.000 0.970 93 Q CA 3.050 58.789 55.803 -0.107 0.000 0.855 93 Q CB -0.789 27.895 28.738 -0.091 0.000 0.911 93 Q HN 1.347 nan 8.270 nan 0.000 0.438 94 A N 0.226 122.914 122.820 -0.221 0.000 1.902 94 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 94 A C 2.282 179.779 177.584 -0.146 0.000 1.181 94 A CA 1.898 53.792 52.037 -0.237 0.000 0.623 94 A CB -1.164 17.487 19.000 -0.581 0.000 0.818 94 A HN 0.514 nan 8.150 nan 0.000 0.443 95 A N -0.483 122.247 122.820 -0.149 0.000 1.930 95 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 95 A C 1.947 179.492 177.584 -0.065 0.000 1.175 95 A CA 2.055 54.036 52.037 -0.093 0.000 0.627 95 A CB -0.452 18.495 19.000 -0.089 0.000 0.815 95 A HN 0.541 nan 8.150 nan 0.000 0.443 96 E N 0.485 120.644 120.200 -0.067 0.000 2.038 96 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 96 E C 1.829 178.406 176.600 -0.039 0.000 1.000 96 E CA 1.636 58.007 56.400 -0.048 0.000 0.803 96 E CB -0.457 29.215 29.700 -0.048 0.000 0.750 96 E HN 0.584 nan 8.360 nan 0.000 0.448 97 L N -0.209 120.989 121.223 -0.042 0.000 2.056 97 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 97 L C 2.557 179.415 176.870 -0.021 0.000 1.078 97 L CA 1.070 55.893 54.840 -0.028 0.000 0.749 97 L CB -0.658 41.386 42.059 -0.025 0.000 0.901 97 L HN 0.226 nan 8.230 nan 0.000 0.433 98 A N -0.615 122.191 122.820 -0.023 0.000 1.908 98 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 98 A C 2.560 180.134 177.584 -0.017 0.000 1.181 98 A CA 2.113 54.141 52.037 -0.015 0.000 0.627 98 A CB -0.753 18.237 19.000 -0.016 0.000 0.818 98 A HN 0.392 nan 8.150 nan 0.000 0.445 99 S N -0.597 115.089 115.700 -0.023 0.000 2.370 99 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 99 S C 2.116 176.707 174.600 -0.016 0.000 1.033 99 S CA 1.878 60.066 58.200 -0.020 0.000 1.011 99 S CB -0.416 62.770 63.200 -0.024 0.000 0.852 99 S HN 0.686 nan 8.310 nan 0.000 0.457 100 Q N -0.003 119.787 119.800 -0.016 0.000 2.224 100 Q HA 0.089 4.428 4.340 -0.001 0.000 0.203 100 Q C 1.897 177.891 176.000 -0.010 0.000 0.970 100 Q CA 1.112 56.907 55.803 -0.013 0.000 0.865 100 Q CB -0.193 28.537 28.738 -0.014 0.000 0.922 100 Q HN 0.521 nan 8.270 nan 0.000 0.445 101 L N 0.346 121.564 121.223 -0.009 0.000 2.591 101 L HA -0.001 4.338 4.340 -0.001 0.000 0.228 101 L C 0.188 177.056 176.870 -0.004 0.000 1.133 101 L CA 0.171 55.008 54.840 -0.005 0.000 0.880 101 L CB 0.023 42.080 42.059 -0.003 0.000 1.033 101 L HN 0.261 nan 8.230 nan 0.000 0.450 102 Q N -0.777 119.019 119.800 -0.007 0.000 2.494 102 Q HA -0.177 4.162 4.340 -0.001 0.000 0.272 102 Q C -0.105 175.891 176.000 -0.006 0.000 1.145 102 Q CA 0.030 55.829 55.803 -0.006 0.000 0.943 102 Q CB -1.984 26.752 28.738 -0.004 0.000 1.338 102 Q HN 0.241 nan 8.270 nan 0.000 0.492 103 V N 1.317 121.226 119.914 -0.008 0.000 2.540 103 V HA -0.082 4.038 4.120 -0.001 0.000 0.297 103 V C 1.522 177.605 176.094 -0.018 0.000 1.024 103 V CA 1.751 64.045 62.300 -0.011 0.000 1.105 103 V CB 1.019 32.835 31.823 -0.012 0.000 0.938 103 V HN 0.501 nan 8.190 nan 0.000 0.482 104 E N 3.446 123.634 120.200 -0.019 0.000 2.508 104 E HA 0.166 4.515 4.350 -0.001 0.000 0.217 104 E C 0.191 176.763 176.600 -0.047 0.000 0.896 104 E CA -0.304 56.081 56.400 -0.025 0.000 1.118 104 E CB 0.645 30.338 29.700 -0.012 0.000 1.133 104 E HN 0.626 nan 8.360 nan 0.000 0.526 105 N N 1.022 119.683 118.700 -0.066 0.000 2.295 105 N HA 0.416 5.156 4.740 -0.001 0.000 0.293 105 N C -1.357 173.984 175.510 -0.283 0.000 1.040 105 N CA -0.438 52.513 53.050 -0.165 0.000 0.840 105 N CB 2.348 40.774 38.487 -0.102 0.000 1.468 105 N HN 0.066 nan 8.380 nan 0.000 0.478 106 I N 2.139 122.462 120.570 -0.413 0.000 2.498 106 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 106 I C -0.651 175.153 176.117 -0.523 0.000 1.032 106 I CA -0.644 60.450 61.300 -0.344 0.000 1.073 106 I CB 1.649 39.562 38.000 -0.143 0.000 1.251 106 I HN 0.277 nan 8.210 nan 0.000 0.426 107 H N 6.207 125.272 119.070 -0.009 0.000 2.589 107 H HA 0.607 5.162 4.556 -0.001 0.000 0.351 107 H C -1.316 173.999 175.328 -0.023 0.000 1.074 107 H CA -0.821 55.219 56.048 -0.014 0.000 1.203 107 H CB 2.924 32.679 29.762 -0.012 0.000 1.558 107 H HN 0.318 nan 8.280 nan 0.000 0.522 108 L N 1.652 122.920 121.223 0.075 0.000 2.431 108 L HA 0.546 4.885 4.340 -0.001 0.000 0.266 108 L C -0.791 176.090 176.870 0.018 0.000 0.978 108 L CA -0.248 54.603 54.840 0.018 0.000 0.822 108 L CB 2.267 44.310 42.059 -0.027 0.000 1.310 108 L HN 0.530 nan 8.230 nan 0.000 0.409 109 S N 4.666 120.371 115.700 0.009 0.000 2.548 109 S HA 0.865 5.334 4.470 -0.001 0.000 0.286 109 S C -1.056 173.546 174.600 0.004 0.000 1.098 109 S CA -0.560 57.647 58.200 0.010 0.000 0.930 109 S CB 1.013 64.221 63.200 0.013 0.000 1.070 109 S HN 0.581 nan 8.310 nan 0.000 0.480 110 I N 2.303 122.880 120.570 0.012 0.000 2.647 110 I HA 0.575 4.745 4.170 -0.001 0.000 0.295 110 I C -0.435 175.697 176.117 0.026 0.000 1.078 110 I CA -0.537 60.772 61.300 0.015 0.000 1.048 110 I CB 2.330 40.337 38.000 0.012 0.000 1.239 110 I HN 0.574 nan 8.210 nan 0.000 0.421 111 S N 3.708 119.427 115.700 0.032 0.000 2.564 111 S HA 0.685 5.154 4.470 -0.001 0.000 0.274 111 S C -2.161 172.470 174.600 0.052 0.000 1.124 111 S CA -0.610 57.613 58.200 0.038 0.000 0.869 111 S CB 1.707 64.929 63.200 0.036 0.000 1.105 111 S HN 0.757 nan 8.310 nan 0.000 0.472 112 D N 1.597 122.028 120.400 0.052 0.000 2.661 112 D HA 0.552 5.191 4.640 -0.001 0.000 0.228 112 D C -0.589 175.747 176.300 0.060 0.000 1.183 112 D CA -0.520 53.521 54.000 0.067 0.000 0.844 112 D CB 1.292 42.125 40.800 0.056 0.000 1.555 112 D HN 0.384 nan 8.370 nan 0.000 0.453 113 E N 0.066 120.314 120.200 0.080 0.000 2.586 113 E HA 0.305 4.654 4.350 -0.001 0.000 0.232 113 E C 1.009 177.609 176.600 -0.001 0.000 0.854 113 E CA -0.843 55.591 56.400 0.056 0.000 0.938 113 E CB 1.347 31.108 29.700 0.102 0.000 1.518 113 E HN 0.391 nan 8.360 nan 0.000 0.400 114 R N 0.049 120.511 120.500 -0.063 0.000 2.081 114 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 114 R C 1.709 177.788 176.300 -0.367 0.000 1.131 114 R CA 1.716 57.672 56.100 -0.240 0.000 0.960 114 R CB -0.184 29.898 30.300 -0.364 0.000 0.856 114 R HN 0.432 nan 8.270 nan 0.000 0.436 115 H N -3.044 115.952 119.070 -0.122 0.000 2.582 115 H HA 0.145 4.700 4.556 -0.002 0.000 0.269 115 H C -0.357 174.606 175.328 -0.607 0.000 0.962 115 H CA 0.315 56.130 56.048 -0.388 0.000 1.230 115 H CB 0.466 29.904 29.762 -0.540 0.000 1.445 115 H HN 0.070 nan 8.280 nan 0.000 0.528 116 Y N -0.319 120.054 120.300 0.122 0.000 2.462 116 Y HA 0.639 5.189 4.550 -0.001 0.000 0.346 116 Y C -0.127 175.813 175.900 0.067 0.000 0.976 116 Y CA -1.272 56.883 58.100 0.092 0.000 1.044 116 Y CB 1.768 40.279 38.460 0.085 0.000 1.230 116 Y HN 0.033 nan 8.280 nan 0.000 0.455 120 T N 0.658 115.202 114.554 -0.018 0.000 2.912 120 T HA 0.658 5.007 4.350 -0.001 0.000 0.299 120 T C -1.137 173.553 174.700 -0.017 0.000 1.052 120 T CA -0.433 61.655 62.100 -0.020 0.000 0.996 120 T CB 1.656 70.518 68.868 -0.010 0.000 1.070 120 T HN 1.055 nan 8.240 nan 0.000 0.465 121 V N 3.872 123.772 119.914 -0.022 0.000 2.656 121 V HA 0.610 4.729 4.120 -0.001 0.000 0.307 121 V C -0.758 175.345 176.094 0.016 0.000 1.051 121 V CA -0.791 61.504 62.300 -0.009 0.000 0.893 121 V CB 1.900 33.694 31.823 -0.049 0.000 0.999 121 V HN 0.776 nan 8.190 nan 0.000 0.426 122 I N 5.187 125.796 120.570 0.065 0.000 2.465 122 I HA 0.493 4.663 4.170 -0.001 0.000 0.291 122 I C -0.827 175.355 176.117 0.109 0.000 1.014 122 I CA -0.521 60.831 61.300 0.087 0.000 1.093 122 I CB 1.935 39.999 38.000 0.107 0.000 1.267 122 I HN 0.311 nan 8.210 nan 0.000 0.431 123 L N 5.779 127.040 121.223 0.064 0.000 2.309 123 L HA 0.580 4.919 4.340 -0.001 0.000 0.282 123 L C -0.217 176.686 176.870 0.056 0.000 1.036 123 L CA -0.436 54.428 54.840 0.041 0.000 0.806 123 L CB 1.672 43.743 42.059 0.021 0.000 1.220 123 L HN 0.608 nan 8.230 nan 0.000 0.429 124 E N 3.064 123.293 120.200 0.047 0.000 2.272 124 E HA 0.425 4.774 4.350 -0.001 0.000 0.269 124 E C -1.252 175.365 176.600 0.028 0.000 0.877 124 E CA -0.872 55.565 56.400 0.062 0.000 0.755 124 E CB 2.189 31.969 29.700 0.134 0.000 1.192 124 E HN 0.625 nan 8.360 nan 0.000 0.422 125 R N 2.951 123.466 120.500 0.024 0.000 2.598 125 R HA 0.510 4.849 4.340 -0.001 0.000 0.279 125 R C 0.242 176.551 176.300 0.016 0.000 0.984 125 R CA -0.891 55.217 56.100 0.013 0.000 0.999 125 R CB 1.678 31.983 30.300 0.008 0.000 1.114 125 R HN 0.362 nan 8.270 nan 0.000 0.493 126 R N 0.000 120.506 120.500 0.010 0.000 2.786 126 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 126 R CA 0.000 56.106 56.100 0.010 0.000 0.921 126 R CB 0.000 30.303 30.300 0.005 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535