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 2vd1_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.119 177.300 -0.301 0.000 1.155 2 P CA 0.000 62.960 63.100 -0.233 0.000 0.800 2 P CB 0.000 31.572 31.700 -0.214 0.000 0.726 3 N N 1.649 120.177 118.700 -0.287 0.000 2.479 3 N HA 0.461 5.215 4.740 0.024 0.000 0.285 3 N C -1.405 173.937 175.510 -0.280 0.000 1.075 3 N CA -0.037 52.898 53.050 -0.192 0.000 0.967 3 N CB 0.548 38.978 38.487 -0.095 0.000 1.137 3 N HN 0.273 nan 8.380 nan 0.000 0.472 4 Y N 1.272 121.566 120.300 -0.010 0.000 2.350 4 Y HA 0.354 4.919 4.550 0.025 0.000 0.338 4 Y C 0.051 175.969 175.900 0.031 0.000 0.961 4 Y CA -0.757 57.346 58.100 0.005 0.000 1.100 4 Y CB 1.699 40.079 38.460 -0.132 0.000 1.179 4 Y HN 0.354 nan 8.280 nan 0.000 0.454 5 K N 4.443 124.991 120.400 0.246 0.000 2.535 5 K HA 0.495 4.830 4.320 0.024 0.000 0.253 5 K C -1.946 174.812 176.600 0.263 0.000 0.953 5 K CA -0.825 55.586 56.287 0.208 0.000 0.863 5 K CB 0.994 33.562 32.500 0.113 0.000 1.111 5 K HN 0.640 nan 8.250 nan 0.000 0.431 6 L N 3.728 125.151 121.223 0.335 0.000 2.276 6 L HA 0.416 4.771 4.340 0.024 0.000 0.286 6 L C -0.985 176.061 176.870 0.293 0.000 1.061 6 L CA 0.505 55.534 54.840 0.315 0.000 0.807 6 L CB 1.587 43.867 42.059 0.369 0.000 1.177 6 L HN 0.605 nan 8.230 nan 0.000 0.429 7 T N 5.317 120.016 114.554 0.242 0.000 2.792 7 T HA 0.574 4.939 4.350 0.024 0.000 0.280 7 T C -1.421 173.376 174.700 0.162 0.000 0.990 7 T CA -0.182 62.049 62.100 0.218 0.000 0.960 7 T CB 0.934 69.949 68.868 0.246 0.000 0.939 7 T HN 0.535 nan 8.240 nan 0.000 0.439 8 Y N 1.837 122.057 120.300 -0.133 0.000 2.788 8 Y HA 0.552 5.115 4.550 0.022 0.000 0.335 8 Y C -1.617 174.093 175.900 -0.317 0.000 1.287 8 Y CA -2.087 55.845 58.100 -0.281 0.000 1.068 8 Y CB 0.663 39.058 38.460 -0.108 0.000 1.340 8 Y HN 0.543 nan 8.280 nan 0.000 0.449 9 F N 1.487 120.860 119.950 -0.961 0.000 2.426 9 F HA 0.168 4.715 4.527 0.033 0.000 0.309 9 F C 1.005 176.647 175.800 -0.264 0.000 1.246 9 F CA -0.017 57.621 58.000 -0.604 0.000 1.229 9 F CB 0.158 38.728 39.000 -0.717 0.000 1.255 9 F HN 0.457 nan 8.300 nan 0.000 0.558 10 N N 2.497 121.239 118.700 0.069 0.000 2.895 10 N HA 0.238 4.992 4.740 0.024 0.000 0.277 10 N C -1.219 174.338 175.510 0.077 0.000 1.185 10 N CA 0.005 53.097 53.050 0.070 0.000 1.106 10 N CB -0.550 37.959 38.487 0.036 0.000 1.422 10 N HN 0.560 nan 8.380 nan 0.000 0.521 11 M N -0.904 118.791 119.600 0.158 0.000 2.895 11 M HA 0.362 4.856 4.480 0.024 0.000 0.271 11 M C -0.151 176.315 176.300 0.276 0.000 1.174 11 M CA -0.924 54.474 55.300 0.165 0.000 0.816 11 M CB 1.519 34.172 32.600 0.087 0.000 1.647 11 M HN -0.130 nan 8.290 nan 0.000 0.506 12 R N 0.950 121.556 120.500 0.176 0.000 2.064 12 R HA 0.229 4.583 4.340 0.024 0.000 0.228 12 R C 1.401 177.767 176.300 0.111 0.000 1.144 12 R CA 1.825 58.014 56.100 0.150 0.000 0.932 12 R CB -0.919 29.427 30.300 0.077 0.000 0.833 12 R HN 1.027 nan 8.270 nan 0.000 0.429 13 G N 1.030 109.864 108.800 0.056 0.000 2.632 13 G HA2 -0.406 3.569 3.960 0.024 0.000 0.322 13 G HA3 -0.406 3.569 3.960 0.024 0.000 0.322 13 G C 0.516 175.310 174.900 -0.176 0.000 1.326 13 G CA 0.927 46.019 45.100 -0.013 0.000 0.986 13 G HN 0.423 nan 8.290 nan 0.000 0.541 14 R N 0.775 121.095 120.500 -0.300 0.000 2.307 14 R HA 0.314 4.669 4.340 0.024 0.000 0.199 14 R C 2.768 178.762 176.300 -0.509 0.000 1.000 14 R CA 1.003 56.903 56.100 -0.333 0.000 1.023 14 R CB -0.183 29.995 30.300 -0.203 0.000 0.908 14 R HN 0.531 nan 8.270 nan 0.000 0.473 15 A N 0.714 123.021 122.820 -0.854 0.000 2.081 15 A HA -0.074 4.261 4.320 0.024 0.000 0.214 15 A C 1.852 179.306 177.584 -0.217 0.000 1.158 15 A CA 0.572 52.273 52.037 -0.560 0.000 0.724 15 A CB 0.030 18.686 19.000 -0.574 0.000 0.826 15 A HN 0.107 nan 8.150 nan 0.000 0.463 16 E N 0.217 120.339 120.200 -0.130 0.000 2.130 16 E HA -0.208 4.157 4.350 0.024 0.000 0.196 16 E C 1.575 178.118 176.600 -0.095 0.000 0.998 16 E CA 1.349 57.744 56.400 -0.009 0.000 0.806 16 E CB -0.350 29.345 29.700 -0.008 0.000 0.738 16 E HN 0.494 nan 8.360 nan 0.000 0.459 17 I N 0.260 120.765 120.570 -0.108 0.000 2.226 17 I HA -0.209 3.975 4.170 0.024 0.000 0.245 17 I C 1.912 177.956 176.117 -0.120 0.000 1.100 17 I CA 1.220 62.489 61.300 -0.053 0.000 1.374 17 I CB -0.236 37.823 38.000 0.098 0.000 1.057 17 I HN 0.204 nan 8.210 nan 0.000 0.413 18 I N 0.059 120.487 120.570 -0.236 0.000 2.179 18 I HA -0.294 3.891 4.170 0.024 0.000 0.242 18 I C 2.580 178.415 176.117 -0.470 0.000 1.088 18 I CA 1.233 62.264 61.300 -0.447 0.000 1.357 18 I CB -0.578 37.170 38.000 -0.420 0.000 1.051 18 I HN 0.168 nan 8.210 nan 0.000 0.409 19 R N -0.135 120.212 120.500 -0.255 0.000 2.091 19 R HA -0.193 4.161 4.340 0.024 0.000 0.238 19 R C 2.385 178.484 176.300 -0.336 0.000 1.136 19 R CA 1.550 57.467 56.100 -0.306 0.000 0.959 19 R CB -0.570 29.622 30.300 -0.179 0.000 0.856 19 R HN 0.289 nan 8.270 nan 0.000 0.437 20 Y N 0.985 121.074 120.300 -0.352 0.000 2.181 20 Y HA -0.134 4.431 4.550 0.024 0.000 0.288 20 Y C 2.205 177.979 175.900 -0.210 0.000 1.146 20 Y CA 0.689 58.586 58.100 -0.340 0.000 1.164 20 Y CB -0.431 37.782 38.460 -0.412 0.000 0.982 20 Y HN -0.017 nan 8.280 nan 0.000 0.515 21 I N -1.714 118.873 120.570 0.028 0.000 2.252 21 I HA -0.314 3.870 4.170 0.024 0.000 0.245 21 I C 1.948 178.017 176.117 -0.080 0.000 1.102 21 I CA 1.076 62.377 61.300 0.002 0.000 1.385 21 I CB -0.463 37.395 38.000 -0.236 0.000 1.064 21 I HN 0.022 nan 8.210 nan 0.000 0.414 22 F N 1.049 120.841 119.950 -0.264 0.000 2.134 22 F HA -0.208 4.333 4.527 0.024 0.000 0.299 22 F C 2.567 178.274 175.800 -0.155 0.000 1.097 22 F CA 1.182 58.987 58.000 -0.325 0.000 1.264 22 F CB -1.145 37.446 39.000 -0.682 0.000 1.001 22 F HN 0.016 nan 8.300 nan 0.000 0.479 23 A N -0.980 121.845 122.820 0.009 0.000 1.855 23 A HA -0.253 4.081 4.320 0.024 0.000 0.215 23 A C 2.143 179.765 177.584 0.063 0.000 1.191 23 A CA 1.500 53.536 52.037 -0.002 0.000 0.613 23 A CB -1.595 17.337 19.000 -0.114 0.000 0.829 23 A HN 0.440 nan 8.150 nan 0.000 0.442 24 Y N 0.576 120.874 120.300 -0.004 0.000 2.165 24 Y HA -0.138 4.427 4.550 0.024 0.000 0.286 24 Y C 1.661 177.599 175.900 0.063 0.000 1.155 24 Y CA 1.981 60.126 58.100 0.075 0.000 1.164 24 Y CB -0.157 38.447 38.460 0.240 0.000 0.978 24 Y HN 0.199 nan 8.280 nan 0.000 0.513 25 L N 0.460 121.791 121.223 0.179 0.000 2.612 25 L HA 0.026 4.380 4.340 0.024 0.000 0.230 25 L C 0.341 177.229 176.870 0.030 0.000 1.140 25 L CA 0.661 55.552 54.840 0.085 0.000 0.896 25 L CB -0.554 41.570 42.059 0.109 0.000 1.065 25 L HN 0.176 nan 8.230 nan 0.000 0.447 26 D N 1.508 121.919 120.400 0.019 0.000 2.697 26 D HA -0.229 4.425 4.640 0.024 0.000 0.235 26 D C -0.282 176.045 176.300 0.046 0.000 1.167 26 D CA 0.684 54.696 54.000 0.020 0.000 0.656 26 D CB -0.896 39.896 40.800 -0.013 0.000 1.025 26 D HN 0.278 nan 8.370 nan 0.000 0.419 27 I N 1.255 121.872 120.570 0.079 0.000 2.412 27 I HA 0.198 4.382 4.170 0.024 0.000 0.296 27 I C 0.641 176.775 176.117 0.028 0.000 0.987 27 I CA -0.952 60.390 61.300 0.070 0.000 1.180 27 I CB 1.509 39.579 38.000 0.117 0.000 1.340 27 I HN -0.083 nan 8.210 nan 0.000 0.455 28 Q N 6.276 126.086 119.800 0.018 0.000 2.235 28 Q HA 0.453 4.808 4.340 0.024 0.000 0.250 28 Q C -1.156 174.833 176.000 -0.019 0.000 0.909 28 Q CA -0.447 55.355 55.803 -0.002 0.000 0.910 28 Q CB 1.886 30.619 28.738 -0.008 0.000 1.223 28 Q HN 0.600 nan 8.270 nan 0.000 0.432 29 Y N -2.653 117.465 120.300 -0.303 0.000 2.656 29 Y HA 0.439 5.003 4.550 0.023 0.000 0.334 29 Y C -0.940 174.868 175.900 -0.152 0.000 1.179 29 Y CA -1.458 56.452 58.100 -0.316 0.000 1.050 29 Y CB 1.100 39.088 38.460 -0.786 0.000 1.308 29 Y HN 0.588 nan 8.280 nan 0.000 0.456 30 E N 1.442 121.590 120.200 -0.087 0.000 2.229 30 E HA 0.134 4.498 4.350 0.024 0.000 0.283 30 E C -1.224 175.357 176.600 -0.031 0.000 1.030 30 E CA -0.468 55.868 56.400 -0.107 0.000 0.836 30 E CB 0.679 30.380 29.700 0.002 0.000 1.068 30 E HN 0.669 nan 8.360 nan 0.000 0.401 31 D N 4.133 124.441 120.400 -0.153 0.000 2.524 31 D HA 0.008 4.663 4.640 0.024 0.000 0.222 31 D C -0.858 175.556 176.300 0.190 0.000 1.142 31 D CA -0.200 53.846 54.000 0.078 0.000 0.973 31 D CB -0.214 40.581 40.800 -0.009 0.000 1.025 31 D HN 0.479 nan 8.370 nan 0.000 0.519 32 H N 3.614 122.759 119.070 0.126 0.000 2.878 32 H HA 0.242 4.814 4.556 0.026 0.000 0.290 32 H C -0.295 175.103 175.328 0.116 0.000 1.065 32 H CA -0.176 55.934 56.048 0.103 0.000 1.477 32 H CB 0.509 30.326 29.762 0.091 0.000 1.484 32 H HN 0.215 nan 8.280 nan 0.000 0.504 33 R N 6.078 126.447 120.500 -0.218 0.000 2.387 33 R HA 0.322 4.677 4.340 0.024 0.000 0.314 33 R C -0.106 175.995 176.300 -0.332 0.000 0.958 33 R CA -0.678 55.312 56.100 -0.184 0.000 0.846 33 R CB 1.633 31.929 30.300 -0.006 0.000 1.147 33 R HN 0.572 nan 8.270 nan 0.000 0.447 34 I N -1.756 118.650 120.570 -0.272 0.000 2.707 34 I HA 0.518 4.703 4.170 0.024 0.000 0.309 34 I C -0.126 176.015 176.117 0.040 0.000 1.001 34 I CA -1.011 60.197 61.300 -0.152 0.000 1.129 34 I CB 1.761 39.693 38.000 -0.113 0.000 1.308 34 I HN 0.288 nan 8.210 nan 0.000 0.466 35 E N 2.755 123.005 120.200 0.084 0.000 2.319 35 E HA 0.155 4.520 4.350 0.024 0.000 0.268 35 E C 0.505 177.230 176.600 0.208 0.000 1.050 35 E CA -0.566 55.904 56.400 0.116 0.000 0.878 35 E CB 1.203 30.949 29.700 0.077 0.000 1.066 35 E HN 0.607 nan 8.360 nan 0.000 0.406 36 Q N 0.815 120.714 119.800 0.165 0.000 2.197 36 Q HA -0.163 4.192 4.340 0.024 0.000 0.207 36 Q C 1.580 177.728 176.000 0.247 0.000 0.984 36 Q CA 1.646 57.575 55.803 0.210 0.000 0.869 36 Q CB -0.189 28.571 28.738 0.035 0.000 0.906 36 Q HN 0.573 nan 8.270 nan 0.000 0.426 37 A N 0.562 123.478 122.820 0.160 0.000 2.119 37 A HA -0.096 4.239 4.320 0.024 0.000 0.216 37 A C 1.051 178.719 177.584 0.141 0.000 1.152 37 A CA 1.084 53.199 52.037 0.130 0.000 0.708 37 A CB 0.060 19.109 19.000 0.082 0.000 0.805 37 A HN 0.146 nan 8.150 nan 0.000 0.460 38 D N -1.903 118.605 120.400 0.180 0.000 2.360 38 D HA -0.022 4.632 4.640 0.024 0.000 0.210 38 D C 1.323 177.765 176.300 0.237 0.000 1.047 38 D CA -0.200 53.901 54.000 0.168 0.000 0.854 38 D CB -0.305 40.587 40.800 0.153 0.000 0.936 38 D HN 0.726 nan 8.370 nan 0.000 0.514 39 W N 2.097 123.449 121.300 0.088 0.000 2.352 39 W HA -0.119 4.557 4.660 0.026 0.000 0.322 39 W C -1.224 175.332 176.519 0.062 0.000 1.208 39 W CA 0.708 58.104 57.345 0.084 0.000 1.286 39 W CB -1.099 28.486 29.460 0.209 0.000 1.167 39 W HN -0.036 nan 8.180 nan 0.000 0.469 40 P HA -0.252 nan 4.420 nan 0.000 0.218 40 P C 1.039 178.163 177.300 -0.294 0.000 1.154 40 P CA 2.683 65.568 63.100 -0.358 0.000 0.872 40 P CB -0.384 31.238 31.700 -0.130 0.000 0.790 41 E N -1.344 118.770 120.200 -0.143 0.000 2.150 41 E HA -0.098 4.267 4.350 0.024 0.000 0.193 41 E C 1.961 178.492 176.600 -0.115 0.000 0.985 41 E CA 0.733 57.074 56.400 -0.098 0.000 0.814 41 E CB -0.351 29.335 29.700 -0.025 0.000 0.752 41 E HN 0.280 nan 8.360 nan 0.000 0.466 42 I N 0.830 121.332 120.570 -0.113 0.000 2.333 42 I HA -0.196 3.989 4.170 0.024 0.000 0.246 42 I C 2.506 178.484 176.117 -0.232 0.000 1.106 42 I CA 0.684 61.952 61.300 -0.054 0.000 1.411 42 I CB -0.152 37.950 38.000 0.169 0.000 1.082 42 I HN -0.013 nan 8.210 nan 0.000 0.420 43 K N 1.414 121.382 120.400 -0.719 0.000 2.059 43 K HA -0.269 4.066 4.320 0.024 0.000 0.212 43 K C 2.301 178.669 176.600 -0.387 0.000 1.050 43 K CA 2.355 58.096 56.287 -0.911 0.000 0.927 43 K CB -0.177 31.382 32.500 -1.569 0.000 0.714 43 K HN 0.383 nan 8.250 nan 0.000 0.447 44 S N -0.231 115.276 115.700 -0.321 0.000 2.419 44 S HA -0.146 4.339 4.470 0.024 0.000 0.235 44 S C 1.861 176.380 174.600 -0.135 0.000 1.019 44 S CA 1.755 59.842 58.200 -0.189 0.000 0.982 44 S CB -0.853 62.255 63.200 -0.153 0.000 0.789 44 S HN 0.577 nan 8.310 nan 0.000 0.490 45 T N -0.605 113.877 114.554 -0.120 0.000 3.100 45 T HA 0.391 4.756 4.350 0.024 0.000 0.253 45 T C 0.502 175.161 174.700 -0.067 0.000 1.118 45 T CA -0.366 61.688 62.100 -0.076 0.000 1.058 45 T CB -0.513 68.328 68.868 -0.045 0.000 0.953 45 T HN 0.354 nan 8.240 nan 0.000 0.515 46 L N 1.376 122.554 121.223 -0.075 0.000 2.357 46 L HA 0.383 4.737 4.340 0.024 0.000 0.273 46 L C -1.220 175.573 176.870 -0.128 0.000 1.080 46 L CA -2.384 52.425 54.840 -0.051 0.000 0.803 46 L CB 1.082 43.158 42.059 0.028 0.000 1.174 46 L HN -0.119 nan 8.230 nan 0.000 0.443 47 P HA -0.092 nan 4.420 nan 0.000 0.217 47 P C 0.612 177.467 177.300 -0.741 0.000 1.150 47 P CA 1.544 64.391 63.100 -0.423 0.000 0.832 47 P CB 0.166 31.646 31.700 -0.366 0.000 0.787 48 F N -3.081 116.783 119.950 -0.145 0.000 2.781 48 F HA 0.398 4.939 4.527 0.024 0.000 0.322 48 F C 1.418 177.227 175.800 0.015 0.000 1.108 48 F CA 0.035 57.978 58.000 -0.094 0.000 1.179 48 F CB 0.075 38.958 39.000 -0.194 0.000 1.072 48 F HN -0.119 nan 8.300 nan 0.000 0.545 49 G N 1.804 110.679 108.800 0.125 0.000 2.283 49 G HA2 -0.311 3.663 3.960 0.024 0.000 0.280 49 G HA3 -0.311 3.663 3.960 0.024 0.000 0.280 49 G C 0.026 175.153 174.900 0.377 0.000 1.029 49 G CA 0.411 45.601 45.100 0.149 0.000 0.840 49 G HN 0.379 nan 8.290 nan 0.000 0.505 50 K N -0.744 119.905 120.400 0.415 0.000 2.508 50 K HA 0.719 5.054 4.320 0.024 0.000 0.260 50 K C 0.220 177.004 176.600 0.306 0.000 0.949 50 K CA -0.960 55.581 56.287 0.423 0.000 0.834 50 K CB 2.128 34.813 32.500 0.310 0.000 1.365 50 K HN 0.360 nan 8.250 nan 0.000 0.437 51 I N -1.395 119.239 120.570 0.106 0.000 2.797 51 I HA 0.617 4.802 4.170 0.024 0.000 0.307 51 I C -2.497 173.721 176.117 0.167 0.000 1.033 51 I CA -2.681 58.645 61.300 0.043 0.000 1.071 51 I CB 1.710 39.535 38.000 -0.293 0.000 1.255 51 I HN 0.365 nan 8.210 nan 0.000 0.445 52 P HA 0.397 nan 4.420 nan 0.000 0.274 52 P C -0.866 176.491 177.300 0.096 0.000 1.246 52 P CA -0.164 62.986 63.100 0.084 0.000 0.795 52 P CB 1.291 32.910 31.700 -0.135 0.000 1.006 53 I N -1.851 118.791 120.570 0.121 0.000 2.865 53 I HA 0.652 4.836 4.170 0.024 0.000 0.302 53 I C -1.563 174.640 176.117 0.142 0.000 1.140 53 I CA -1.552 59.835 61.300 0.146 0.000 1.021 53 I CB 2.324 40.429 38.000 0.176 0.000 1.233 53 I HN 0.094 nan 8.210 nan 0.000 0.427 54 L N 3.529 124.837 121.223 0.143 0.000 2.406 54 L HA 0.536 4.890 4.340 0.024 0.000 0.272 54 L C -0.871 176.107 176.870 0.180 0.000 0.980 54 L CA 0.088 55.039 54.840 0.186 0.000 0.831 54 L CB 1.810 43.981 42.059 0.187 0.000 1.253 54 L HN 0.685 nan 8.230 nan 0.000 0.406 55 E N 4.309 124.618 120.200 0.182 0.000 2.174 55 E HA 0.600 4.965 4.350 0.024 0.000 0.282 55 E C -1.203 175.469 176.600 0.120 0.000 0.992 55 E CA -0.666 55.809 56.400 0.125 0.000 0.803 55 E CB 2.082 31.835 29.700 0.089 0.000 1.090 55 E HN 0.418 nan 8.360 nan 0.000 0.396 56 V N 2.848 122.796 119.914 0.056 0.000 2.531 56 V HA 0.119 4.253 4.120 0.024 0.000 0.301 56 V C -0.033 176.020 176.094 -0.067 0.000 1.034 56 V CA -0.934 61.330 62.300 -0.060 0.000 0.865 56 V CB 1.625 33.436 31.823 -0.020 0.000 0.995 56 V HN 0.781 nan 8.190 nan 0.000 0.424 57 D N 3.463 123.801 120.400 -0.104 0.000 2.931 57 D HA -0.230 4.424 4.640 0.024 0.000 0.228 57 D C 1.253 177.531 176.300 -0.036 0.000 1.180 57 D CA 1.920 55.878 54.000 -0.069 0.000 0.784 57 D CB -0.971 39.791 40.800 -0.063 0.000 1.093 57 D HN 1.633 nan 8.370 nan 0.000 0.421 58 G N -0.815 107.972 108.800 -0.022 0.000 2.134 58 G HA2 -0.135 3.840 3.960 0.024 0.000 0.209 58 G HA3 -0.135 3.840 3.960 0.024 0.000 0.209 58 G C 0.005 174.904 174.900 -0.001 0.000 0.993 58 G CA 0.194 45.288 45.100 -0.010 0.000 0.669 58 G HN 0.682 nan 8.290 nan 0.000 0.519 59 L N -2.294 118.932 121.223 0.004 0.000 2.385 59 L HA 0.904 5.258 4.340 0.024 0.000 0.273 59 L C -0.140 176.751 176.870 0.034 0.000 0.990 59 L CA -1.002 53.845 54.840 0.012 0.000 0.821 59 L CB 1.731 43.789 42.059 -0.002 0.000 1.279 59 L HN -0.044 nan 8.230 nan 0.000 0.412 60 T N 4.721 119.306 114.554 0.051 0.000 2.794 60 T HA 0.553 4.918 4.350 0.024 0.000 0.304 60 T C 0.311 175.082 174.700 0.118 0.000 0.973 60 T CA -0.182 61.969 62.100 0.084 0.000 0.972 60 T CB -0.122 68.797 68.868 0.085 0.000 0.952 60 T HN 0.462 nan 8.240 nan 0.000 0.509 61 L N 4.089 125.376 121.223 0.106 0.000 2.439 61 L HA 0.573 4.928 4.340 0.024 0.000 0.261 61 L C 0.734 177.719 176.870 0.191 0.000 1.153 61 L CA -0.729 54.173 54.840 0.103 0.000 0.808 61 L CB 0.479 42.529 42.059 -0.015 0.000 1.126 61 L HN 0.816 nan 8.230 nan 0.000 0.460 62 H N -1.053 118.023 119.070 0.010 0.000 2.960 62 H HA 0.528 5.098 4.556 0.024 0.000 0.338 62 H C -1.571 173.739 175.328 -0.031 0.000 1.261 62 H CA -1.054 55.009 56.048 0.024 0.000 1.136 62 H CB 1.222 31.038 29.762 0.090 0.000 1.875 62 H HN 0.374 nan 8.280 nan 0.000 0.550 63 Q N 0.426 120.163 119.800 -0.104 0.000 2.584 63 Q HA -0.151 4.204 4.340 0.024 0.000 0.235 63 Q C 1.002 176.914 176.000 -0.147 0.000 1.360 63 Q CA 0.713 56.421 55.803 -0.159 0.000 0.626 63 Q CB -1.020 27.540 28.738 -0.297 0.000 0.753 63 Q HN 1.106 nan 8.270 nan 0.000 0.316 64 S N 1.637 117.269 115.700 -0.112 0.000 2.374 64 S HA -0.179 4.306 4.470 0.024 0.000 0.227 64 S C 1.668 176.152 174.600 -0.193 0.000 1.037 64 S CA 1.669 59.777 58.200 -0.153 0.000 1.024 64 S CB -0.060 63.052 63.200 -0.145 0.000 0.861 64 S HN 0.614 nan 8.310 nan 0.000 0.456 65 L N 1.114 122.240 121.223 -0.161 0.000 2.131 65 L HA 0.133 4.487 4.340 0.024 0.000 0.206 65 L C 3.214 179.965 176.870 -0.198 0.000 1.087 65 L CA 0.824 55.574 54.840 -0.149 0.000 0.767 65 L CB -0.982 41.049 42.059 -0.046 0.000 0.917 65 L HN 0.444 nan 8.230 nan 0.000 0.441 66 A N 0.986 123.699 122.820 -0.178 0.000 1.883 66 A HA -0.212 4.123 4.320 0.024 0.000 0.217 66 A C 2.216 179.680 177.584 -0.201 0.000 1.186 66 A CA 1.742 53.668 52.037 -0.186 0.000 0.624 66 A CB -0.686 18.175 19.000 -0.232 0.000 0.822 66 A HN 0.321 nan 8.150 nan 0.000 0.444 67 I N -0.302 120.141 120.570 -0.212 0.000 2.142 67 I HA -0.275 3.910 4.170 0.024 0.000 0.240 67 I C 3.007 178.942 176.117 -0.304 0.000 1.078 67 I CA 1.089 62.279 61.300 -0.183 0.000 1.343 67 I CB -0.423 37.473 38.000 -0.173 0.000 1.046 67 I HN 0.353 nan 8.210 nan 0.000 0.405 68 A N 0.684 123.227 122.820 -0.461 0.000 1.917 68 A HA -0.291 4.044 4.320 0.024 0.000 0.219 68 A C 2.449 179.398 177.584 -1.059 0.000 1.182 68 A CA 2.113 53.700 52.037 -0.749 0.000 0.633 68 A CB -0.752 17.769 19.000 -0.800 0.000 0.819 68 A HN 0.370 nan 8.150 nan 0.000 0.448 69 R N -2.145 117.781 120.500 -0.956 0.000 2.081 69 R HA -0.181 4.173 4.340 0.024 0.000 0.235 69 R C 2.107 178.167 176.300 -0.400 0.000 1.131 69 R CA 1.837 57.494 56.100 -0.740 0.000 0.960 69 R CB -0.467 29.655 30.300 -0.297 0.000 0.856 69 R HN 0.661 nan 8.270 nan 0.000 0.436 70 Y N 1.080 121.155 120.300 -0.375 0.000 2.145 70 Y HA -0.156 4.408 4.550 0.024 0.000 0.286 70 Y C 1.719 177.468 175.900 -0.252 0.000 1.145 70 Y CA 1.623 59.575 58.100 -0.245 0.000 1.148 70 Y CB -0.283 38.070 38.460 -0.179 0.000 0.981 70 Y HN 0.022 nan 8.280 nan 0.000 0.507 71 L N -0.155 120.772 121.223 -0.494 0.000 2.275 71 L HA -0.141 4.214 4.340 0.024 0.000 0.215 71 L C 2.135 178.726 176.870 -0.465 0.000 1.119 71 L CA 1.711 56.215 54.840 -0.562 0.000 0.790 71 L CB -0.791 40.913 42.059 -0.592 0.000 0.919 71 L HN 0.401 nan 8.230 nan 0.000 0.443 72 T N -4.789 109.475 114.554 -0.482 0.000 3.086 72 T HA 0.091 4.456 4.350 0.024 0.000 0.250 72 T C 0.885 175.431 174.700 -0.257 0.000 1.074 72 T CA -0.409 61.463 62.100 -0.379 0.000 0.988 72 T CB 0.047 68.596 68.868 -0.531 0.000 0.988 72 T HN -0.084 nan 8.240 nan 0.000 0.530 73 K N 3.084 123.325 120.400 -0.265 0.000 2.489 73 K HA 0.064 4.399 4.320 0.024 0.000 0.278 73 K C 0.326 176.845 176.600 -0.135 0.000 1.000 73 K CA 0.200 56.386 56.287 -0.167 0.000 1.012 73 K CB 0.075 32.474 32.500 -0.170 0.000 0.903 73 K HN 0.327 nan 8.250 nan 0.000 0.485 74 N N -0.041 118.610 118.700 -0.080 0.000 2.714 74 N HA -0.186 4.569 4.740 0.024 0.000 0.250 74 N C 0.045 175.523 175.510 -0.055 0.000 1.117 74 N CA 1.605 54.620 53.050 -0.058 0.000 0.719 74 N CB -1.585 36.869 38.487 -0.055 0.000 1.081 74 N HN 0.818 nan 8.380 nan 0.000 0.557 75 T N -3.581 110.935 114.554 -0.063 0.000 2.926 75 T HA 0.428 4.793 4.350 0.024 0.000 0.289 75 T C 0.966 175.648 174.700 -0.030 0.000 1.054 75 T CA -0.346 61.731 62.100 -0.038 0.000 1.015 75 T CB 2.079 70.919 68.868 -0.046 0.000 1.167 75 T HN 0.008 nan 8.240 nan 0.000 0.526 76 D N 0.456 120.856 120.400 -0.000 0.000 2.371 76 D HA -0.059 4.596 4.640 0.024 0.000 0.221 76 D C 1.589 177.826 176.300 -0.105 0.000 0.986 76 D CA 0.395 54.382 54.000 -0.022 0.000 0.899 76 D CB -0.251 40.567 40.800 0.030 0.000 0.902 76 D HN 0.526 nan 8.370 nan 0.000 0.530 77 L N 0.063 121.202 121.223 -0.140 0.000 2.492 77 L HA 0.190 4.544 4.340 0.024 0.000 0.223 77 L C 1.464 178.304 176.870 -0.050 0.000 1.132 77 L CA -0.081 54.612 54.840 -0.244 0.000 0.850 77 L CB -0.163 41.702 42.059 -0.322 0.000 0.966 77 L HN -0.002 nan 8.230 nan 0.000 0.454 78 A N 0.023 122.834 122.820 -0.015 0.000 2.287 78 A HA 0.533 4.868 4.320 0.024 0.000 0.273 78 A C 0.708 178.296 177.584 0.006 0.000 1.091 78 A CA 0.093 52.168 52.037 0.063 0.000 0.817 78 A CB 0.123 19.133 19.000 0.017 0.000 1.069 78 A HN 0.199 nan 8.150 nan 0.000 0.492 79 G N -0.132 108.680 108.800 0.020 0.000 2.630 79 G HA2 0.224 4.199 3.960 0.024 0.000 0.236 79 G HA3 0.224 4.199 3.960 0.024 0.000 0.236 79 G C 0.362 175.257 174.900 -0.009 0.000 1.248 79 G CA -0.303 44.793 45.100 -0.008 0.000 0.844 79 G HN 0.705 nan 8.290 nan 0.000 0.588 80 N N -0.918 117.776 118.700 -0.011 0.000 2.446 80 N HA 0.018 4.773 4.740 0.024 0.000 0.179 80 N C 1.227 176.738 175.510 0.002 0.000 1.054 80 N CA 1.097 54.142 53.050 -0.008 0.000 0.905 80 N CB 0.275 38.755 38.487 -0.011 0.000 0.973 80 N HN 0.713 nan 8.380 nan 0.000 0.448 81 T N -3.115 111.445 114.554 0.010 0.000 2.888 81 T HA 0.388 4.753 4.350 0.024 0.000 0.288 81 T C 0.859 175.564 174.700 0.008 0.000 1.063 81 T CA -0.717 61.390 62.100 0.011 0.000 1.010 81 T CB 2.117 70.997 68.868 0.020 0.000 1.214 81 T HN -0.156 nan 8.240 nan 0.000 0.533 82 E N -0.096 120.105 120.200 0.001 0.000 2.072 82 E HA -0.109 4.256 4.350 0.024 0.000 0.191 82 E C 1.932 178.516 176.600 -0.025 0.000 0.985 82 E CA 1.059 57.453 56.400 -0.010 0.000 0.801 82 E CB -0.170 29.523 29.700 -0.012 0.000 0.750 82 E HN 0.661 nan 8.360 nan 0.000 0.452 83 M N 0.980 120.567 119.600 -0.022 0.000 2.086 83 M HA -0.198 4.297 4.480 0.024 0.000 0.261 83 M C 1.904 178.180 176.300 -0.041 0.000 1.067 83 M CA 1.608 56.873 55.300 -0.059 0.000 1.116 83 M CB 0.119 32.715 32.600 -0.006 0.000 1.348 83 M HN -0.017 nan 8.290 nan 0.000 0.407 84 E N -0.083 120.160 120.200 0.071 0.000 2.118 84 E HA -0.273 4.091 4.350 0.024 0.000 0.195 84 E C 1.986 178.616 176.600 0.051 0.000 0.992 84 E CA 1.654 58.129 56.400 0.125 0.000 0.804 84 E CB -0.209 29.535 29.700 0.073 0.000 0.741 84 E HN 0.700 nan 8.360 nan 0.000 0.458 85 Q N -0.218 119.588 119.800 0.009 0.000 2.226 85 Q HA -0.151 4.204 4.340 0.024 0.000 0.204 85 Q C 2.321 178.306 176.000 -0.025 0.000 0.975 85 Q CA 1.037 56.845 55.803 0.008 0.000 0.866 85 Q CB -0.199 28.551 28.738 0.020 0.000 0.915 85 Q HN 0.308 nan 8.270 nan 0.000 0.440 86 C N 0.147 119.396 119.300 -0.086 0.000 2.466 86 C HA -0.101 4.373 4.460 0.024 0.000 0.278 86 C C 2.427 177.323 174.990 -0.157 0.000 1.288 86 C CA 0.458 59.386 59.018 -0.149 0.000 1.722 86 C CB -0.760 26.839 27.740 -0.234 0.000 2.017 86 C HN 0.536 nan 8.230 nan 0.000 0.488 87 H N -0.138 118.920 119.070 -0.021 0.000 2.389 87 H HA -0.049 4.521 4.556 0.024 0.000 0.299 87 H C 2.381 177.655 175.328 -0.089 0.000 1.081 87 H CA 1.831 57.868 56.048 -0.018 0.000 1.345 87 H CB -0.644 29.157 29.762 0.064 0.000 1.393 87 H HN 0.393 nan 8.280 nan 0.000 0.520 88 V N 1.463 121.365 119.914 -0.019 0.000 2.255 88 V HA -0.242 3.892 4.120 0.024 0.000 0.247 88 V C 2.089 177.994 176.094 -0.314 0.000 1.051 88 V CA 2.097 64.263 62.300 -0.222 0.000 1.018 88 V CB -0.348 31.314 31.823 -0.269 0.000 0.641 88 V HN 0.321 nan 8.190 nan 0.000 0.445 89 D N 0.208 120.499 120.400 -0.181 0.000 2.104 89 D HA -0.150 4.505 4.640 0.024 0.000 0.194 89 D C 2.205 178.429 176.300 -0.126 0.000 0.994 89 D CA 1.734 55.654 54.000 -0.134 0.000 0.830 89 D CB -0.451 40.333 40.800 -0.027 0.000 0.959 89 D HN 0.436 nan 8.370 nan 0.000 0.452 90 A N 0.953 123.714 122.820 -0.097 0.000 1.877 90 A HA -0.165 4.170 4.320 0.024 0.000 0.216 90 A C 2.191 179.707 177.584 -0.112 0.000 1.186 90 A CA 1.002 52.990 52.037 -0.081 0.000 0.620 90 A CB -0.540 18.429 19.000 -0.052 0.000 0.822 90 A HN 0.138 nan 8.150 nan 0.000 0.443 91 I N -0.136 120.341 120.570 -0.156 0.000 2.226 91 I HA -0.160 4.025 4.170 0.024 0.000 0.245 91 I C 2.527 178.592 176.117 -0.086 0.000 1.100 91 I CA 1.069 62.264 61.300 -0.175 0.000 1.374 91 I CB -1.318 36.556 38.000 -0.210 0.000 1.057 91 I HN 0.131 nan 8.210 nan 0.000 0.413 92 V N 1.091 120.909 119.914 -0.160 0.000 2.295 92 V HA -0.274 3.861 4.120 0.024 0.000 0.246 92 V C 2.153 178.266 176.094 0.032 0.000 1.049 92 V CA 1.953 64.187 62.300 -0.110 0.000 1.024 92 V CB -0.626 30.887 31.823 -0.517 0.000 0.648 92 V HN 0.299 nan 8.190 nan 0.000 0.447 93 D N -0.428 119.961 120.400 -0.017 0.000 2.178 93 D HA -0.111 4.543 4.640 0.024 0.000 0.202 93 D C 2.292 178.635 176.300 0.072 0.000 0.974 93 D CA 1.543 55.564 54.000 0.035 0.000 0.841 93 D CB -0.285 40.518 40.800 0.006 0.000 0.953 93 D HN 0.394 nan 8.370 nan 0.000 0.478 94 T N 0.712 115.290 114.554 0.040 0.000 2.674 94 T HA -0.070 4.294 4.350 0.024 0.000 0.265 94 T C 2.198 176.977 174.700 0.131 0.000 1.039 94 T CA 0.590 62.718 62.100 0.047 0.000 1.150 94 T CB -0.312 68.536 68.868 -0.034 0.000 0.864 94 T HN 0.116 nan 8.240 nan 0.000 0.427 95 L N 0.678 121.999 121.223 0.163 0.000 2.042 95 L HA -0.143 4.212 4.340 0.024 0.000 0.210 95 L C 2.551 179.596 176.870 0.292 0.000 1.076 95 L CA 1.480 56.461 54.840 0.235 0.000 0.749 95 L CB -0.509 41.686 42.059 0.228 0.000 0.893 95 L HN 0.227 nan 8.230 nan 0.000 0.432 96 D N -0.255 120.351 120.400 0.343 0.000 2.144 96 D HA -0.192 4.462 4.640 0.024 0.000 0.200 96 D C 1.742 178.183 176.300 0.235 0.000 0.978 96 D CA 1.003 55.201 54.000 0.330 0.000 0.833 96 D CB 0.085 41.056 40.800 0.284 0.000 0.961 96 D HN 0.200 nan 8.370 nan 0.000 0.470 97 D N -0.726 119.792 120.400 0.198 0.000 2.149 97 D HA -0.168 4.487 4.640 0.024 0.000 0.198 97 D C 1.679 178.109 176.300 0.217 0.000 0.990 97 D CA 0.550 54.650 54.000 0.167 0.000 0.839 97 D CB -0.335 40.543 40.800 0.130 0.000 0.948 97 D HN 0.268 nan 8.370 nan 0.000 0.460 98 F N 1.101 121.121 119.950 0.116 0.000 2.128 98 F HA -0.098 4.444 4.527 0.025 0.000 0.295 98 F C 2.127 178.074 175.800 0.245 0.000 1.100 98 F CA 0.949 59.027 58.000 0.130 0.000 1.260 98 F CB -0.184 38.896 39.000 0.134 0.000 1.009 98 F HN -0.203 nan 8.300 nan 0.000 0.476 99 M N -0.263 119.449 119.600 0.187 0.000 2.279 99 M HA -0.139 4.356 4.480 0.024 0.000 0.264 99 M C 2.167 178.695 176.300 0.379 0.000 1.062 99 M CA 1.148 56.594 55.300 0.243 0.000 1.099 99 M CB -1.817 30.911 32.600 0.214 0.000 1.394 99 M HN 0.081 nan 8.290 nan 0.000 0.426 100 S N -0.068 115.778 115.700 0.243 0.000 2.447 100 S HA -0.089 4.395 4.470 0.024 0.000 0.233 100 S C 2.033 176.685 174.600 0.087 0.000 1.006 100 S CA 0.731 59.065 58.200 0.223 0.000 0.957 100 S CB -0.461 62.835 63.200 0.160 0.000 0.773 100 S HN 0.526 nan 8.310 nan 0.000 0.507 101 C N 0.883 120.137 119.300 -0.076 0.000 2.437 101 C HA 0.153 4.627 4.460 0.024 0.000 0.283 101 C C 0.850 175.526 174.990 -0.523 0.000 1.424 101 C CA -0.434 58.411 59.018 -0.288 0.000 1.782 101 C CB -1.539 25.958 27.740 -0.406 0.000 1.833 101 C HN 0.403 nan 8.230 nan 0.000 0.532 102 F N 2.615 122.166 119.950 -0.666 0.000 2.456 102 F HA 0.237 4.769 4.527 0.009 0.000 0.358 102 F C -1.539 173.692 175.800 -0.948 0.000 1.095 102 F CA -1.992 55.269 58.000 -1.233 0.000 1.216 102 F CB 0.270 37.935 39.000 -2.225 0.000 1.125 102 F HN 0.030 nan 8.300 nan 0.000 0.549 103 P HA 0.022 nan 4.420 nan 0.000 0.231 103 P C 0.090 177.444 177.300 0.089 0.000 1.811 103 P CA -0.085 62.958 63.100 -0.096 0.000 1.051 103 P CB -0.365 31.322 31.700 -0.021 0.000 1.951 104 W N 2.375 123.823 121.300 0.247 0.000 2.342 104 W HA -0.065 4.606 4.660 0.018 0.000 0.297 104 W C 1.559 178.151 176.519 0.122 0.000 1.213 104 W CA 0.750 58.236 57.345 0.234 0.000 1.251 104 W CB -0.617 28.940 29.460 0.162 0.000 1.136 104 W HN 0.242 nan 8.180 nan 0.000 0.526 105 A N 0.479 123.478 122.820 0.298 0.000 3.213 105 A HA 0.336 4.671 4.320 0.024 0.000 0.308 105 A C -0.580 177.075 177.584 0.118 0.000 1.177 105 A CA -0.281 51.860 52.037 0.174 0.000 1.010 105 A CB -0.500 18.604 19.000 0.174 0.000 1.092 105 A HN -0.049 nan 8.150 nan 0.000 0.583 106 E N 0.707 120.964 120.200 0.095 0.000 2.174 106 E HA 0.367 4.732 4.350 0.024 0.000 0.282 106 E C 0.722 177.339 176.600 0.028 0.000 0.992 106 E CA -0.423 56.010 56.400 0.055 0.000 0.803 106 E CB 0.777 30.504 29.700 0.045 0.000 1.090 106 E HN 0.209 nan 8.360 nan 0.000 0.396 107 K N 3.211 123.626 120.400 0.026 0.000 2.076 107 K HA 0.030 4.365 4.320 0.024 0.000 0.204 107 K C -0.055 176.546 176.600 0.002 0.000 1.051 107 K CA 0.708 57.004 56.287 0.015 0.000 0.949 107 K CB -0.054 32.459 32.500 0.022 0.000 0.726 107 K HN 0.383 nan 8.250 nan 0.000 0.443 108 K N 2.475 122.877 120.400 0.002 0.000 2.294 108 K HA -0.012 4.323 4.320 0.024 0.000 0.288 108 K C 0.994 177.584 176.600 -0.017 0.000 1.072 108 K CA -0.079 56.206 56.287 -0.005 0.000 0.960 108 K CB 0.831 33.331 32.500 0.000 0.000 1.043 108 K HN -0.041 nan 8.250 nan 0.000 0.455 109 Q N 2.884 122.668 119.800 -0.026 0.000 2.181 109 Q HA -0.233 4.122 4.340 0.024 0.000 0.205 109 Q C 1.338 177.309 176.000 -0.047 0.000 0.980 109 Q CA 2.281 58.057 55.803 -0.046 0.000 0.862 109 Q CB 0.091 28.804 28.738 -0.042 0.000 0.905 109 Q HN 0.732 nan 8.270 nan 0.000 0.429 110 D N -1.097 119.287 120.400 -0.027 0.000 2.097 110 D HA -0.137 4.518 4.640 0.024 0.000 0.197 110 D C 1.838 178.127 176.300 -0.018 0.000 0.984 110 D CA 1.373 55.361 54.000 -0.021 0.000 0.826 110 D CB -0.813 39.981 40.800 -0.010 0.000 0.973 110 D HN 0.224 nan 8.370 nan 0.000 0.460 111 V N 0.983 120.890 119.914 -0.013 0.000 2.332 111 V HA -0.260 3.874 4.120 0.024 0.000 0.248 111 V C 2.755 178.847 176.094 -0.004 0.000 1.055 111 V CA 2.117 64.412 62.300 -0.007 0.000 1.038 111 V CB -0.700 31.121 31.823 -0.004 0.000 0.651 111 V HN 0.274 nan 8.190 nan 0.000 0.450 112 K N -0.032 120.359 120.400 -0.015 0.000 2.001 112 K HA -0.215 4.119 4.320 0.024 0.000 0.208 112 K C 2.161 178.751 176.600 -0.017 0.000 1.048 112 K CA 1.891 58.172 56.287 -0.009 0.000 0.932 112 K CB -0.173 32.269 32.500 -0.096 0.000 0.715 112 K HN 0.548 nan 8.250 nan 0.000 0.437 113 E N 0.418 120.563 120.200 -0.091 0.000 2.085 113 E HA -0.279 4.086 4.350 0.024 0.000 0.194 113 E C 2.225 178.829 176.600 0.006 0.000 0.994 113 E CA 1.518 57.873 56.400 -0.075 0.000 0.801 113 E CB -0.031 29.632 29.700 -0.061 0.000 0.743 113 E HN 0.407 nan 8.360 nan 0.000 0.453 114 Q N 0.390 120.190 119.800 -0.000 0.000 2.050 114 Q HA -0.188 4.166 4.340 0.024 0.000 0.202 114 Q C 2.185 178.167 176.000 -0.030 0.000 0.980 114 Q CA 1.420 57.219 55.803 -0.007 0.000 0.840 114 Q CB 0.001 28.737 28.738 -0.004 0.000 0.898 114 Q HN 0.285 nan 8.270 nan 0.000 0.424 115 M N -0.538 119.049 119.600 -0.022 0.000 2.117 115 M HA -0.148 4.347 4.480 0.024 0.000 0.262 115 M C 1.809 177.992 176.300 -0.196 0.000 1.065 115 M CA 1.306 56.540 55.300 -0.110 0.000 1.114 115 M CB -0.210 32.324 32.600 -0.110 0.000 1.361 115 M HN 0.187 nan 8.290 nan 0.000 0.408 116 F N 1.095 120.879 119.950 -0.275 0.000 2.095 116 F HA -0.240 4.350 4.527 0.105 0.000 0.298 116 F C 2.350 178.032 175.800 -0.196 0.000 1.104 116 F CA 1.449 59.300 58.000 -0.248 0.000 1.232 116 F CB -0.857 37.989 39.000 -0.256 0.000 0.987 116 F HN 0.207 nan 8.300 nan 0.000 0.475 117 N N 0.423 119.127 118.700 0.007 0.000 2.043 117 N HA -0.184 4.570 4.740 0.024 0.000 0.193 117 N C 1.814 177.131 175.510 -0.322 0.000 1.037 117 N CA 1.608 54.605 53.050 -0.087 0.000 0.851 117 N CB -0.677 37.771 38.487 -0.064 0.000 1.027 117 N HN 0.404 nan 8.380 nan 0.000 0.422 118 E N 0.780 120.727 120.200 -0.422 0.000 2.033 118 E HA -0.171 4.194 4.350 0.024 0.000 0.199 118 E C 2.208 178.453 176.600 -0.591 0.000 1.011 118 E CA 1.002 56.955 56.400 -0.746 0.000 0.815 118 E CB -0.276 29.244 29.700 -0.300 0.000 0.755 118 E HN 0.263 nan 8.360 nan 0.000 0.451 119 L N 0.484 121.473 121.223 -0.390 0.000 2.017 119 L HA -0.227 4.128 4.340 0.024 0.000 0.208 119 L C 2.552 179.431 176.870 0.015 0.000 1.073 119 L CA 0.972 55.640 54.840 -0.287 0.000 0.745 119 L CB -0.363 41.165 42.059 -0.886 0.000 0.894 119 L HN 0.159 nan 8.230 nan 0.000 0.432 120 L N -1.088 120.148 121.223 0.021 0.000 2.083 120 L HA -0.192 4.163 4.340 0.024 0.000 0.209 120 L C 2.487 179.405 176.870 0.080 0.000 1.083 120 L CA 1.527 56.480 54.840 0.187 0.000 0.752 120 L CB -0.731 41.444 42.059 0.194 0.000 0.899 120 L HN 0.262 nan 8.230 nan 0.000 0.433 121 T N -1.997 112.504 114.554 -0.088 0.000 2.937 121 T HA -0.054 4.311 4.350 0.024 0.000 0.260 121 T C 1.544 176.324 174.700 0.134 0.000 1.051 121 T CA 1.032 63.101 62.100 -0.051 0.000 1.141 121 T CB -0.126 68.635 68.868 -0.178 0.000 0.879 121 T HN 0.329 nan 8.240 nan 0.000 0.459 122 Y N 0.608 120.945 120.300 0.061 0.000 2.479 122 Y HA 0.263 4.835 4.550 0.037 0.000 0.283 122 Y C 2.187 178.165 175.900 0.131 0.000 1.109 122 Y CA -0.298 57.847 58.100 0.075 0.000 1.239 122 Y CB 0.121 38.620 38.460 0.066 0.000 1.108 122 Y HN 0.110 nan 8.280 nan 0.000 0.548 123 N N 0.384 119.223 118.700 0.231 0.000 2.508 123 N HA 0.067 4.822 4.740 0.024 0.000 0.186 123 N C 1.892 177.345 175.510 -0.095 0.000 1.034 123 N CA 1.012 54.159 53.050 0.162 0.000 0.885 123 N CB -0.564 38.051 38.487 0.213 0.000 1.135 123 N HN 0.186 nan 8.380 nan 0.000 0.435 124 A N 1.847 124.608 122.820 -0.100 0.000 1.903 124 A HA -0.118 4.217 4.320 0.024 0.000 0.219 124 A C -0.345 177.141 177.584 -0.163 0.000 1.191 124 A CA 1.794 53.685 52.037 -0.245 0.000 0.638 124 A CB -1.667 17.439 19.000 0.177 0.000 0.823 124 A HN 0.212 nan 8.150 nan 0.000 0.451 125 P HA -0.174 nan 4.420 nan 0.000 0.216 125 P C 1.102 178.297 177.300 -0.175 0.000 1.150 125 P CA 1.521 64.547 63.100 -0.123 0.000 0.843 125 P CB -0.258 31.327 31.700 -0.192 0.000 0.787 126 H N -1.436 117.599 119.070 -0.059 0.000 2.389 126 H HA -0.040 4.531 4.556 0.024 0.000 0.299 126 H C 1.918 177.169 175.328 -0.128 0.000 1.081 126 H CA 0.941 56.946 56.048 -0.071 0.000 1.345 126 H CB -0.841 28.883 29.762 -0.063 0.000 1.393 126 H HN 0.068 nan 8.280 nan 0.000 0.520 127 L N 0.669 121.826 121.223 -0.110 0.000 2.056 127 L HA -0.132 4.222 4.340 0.024 0.000 0.207 127 L C 2.126 178.896 176.870 -0.166 0.000 1.078 127 L CA 1.330 56.062 54.840 -0.180 0.000 0.749 127 L CB -0.473 41.374 42.059 -0.354 0.000 0.901 127 L HN 0.059 nan 8.230 nan 0.000 0.433 128 M N -1.134 118.351 119.600 -0.192 0.000 2.213 128 M HA -0.176 4.318 4.480 0.024 0.000 0.263 128 M C 2.243 178.285 176.300 -0.429 0.000 1.062 128 M CA 1.402 56.497 55.300 -0.341 0.000 1.105 128 M CB -1.275 31.075 32.600 -0.416 0.000 1.385 128 M HN 0.395 nan 8.290 nan 0.000 0.417 129 Q N 1.163 120.850 119.800 -0.187 0.000 2.049 129 Q HA -0.124 4.231 4.340 0.024 0.000 0.198 129 Q C 1.398 177.373 176.000 -0.042 0.000 0.971 129 Q CA 1.761 57.545 55.803 -0.031 0.000 0.833 129 Q CB -0.172 28.610 28.738 0.072 0.000 0.896 129 Q HN 0.375 nan 8.270 nan 0.000 0.434 130 D N -0.384 119.984 120.400 -0.053 0.000 2.104 130 D HA -0.152 4.503 4.640 0.024 0.000 0.194 130 D C 1.642 177.904 176.300 -0.064 0.000 0.994 130 D CA 0.879 54.852 54.000 -0.047 0.000 0.830 130 D CB -0.159 40.603 40.800 -0.062 0.000 0.959 130 D HN 0.204 nan 8.370 nan 0.000 0.452 131 L N 0.985 122.121 121.223 -0.145 0.000 2.046 131 L HA -0.121 4.234 4.340 0.024 0.000 0.208 131 L C 1.955 178.726 176.870 -0.163 0.000 1.077 131 L CA 1.499 56.220 54.840 -0.198 0.000 0.747 131 L CB -0.955 40.881 42.059 -0.372 0.000 0.896 131 L HN -0.000 nan 8.230 nan 0.000 0.432 132 D N -1.117 119.176 120.400 -0.178 0.000 2.084 132 D HA -0.161 4.494 4.640 0.024 0.000 0.194 132 D C 1.934 178.213 176.300 -0.035 0.000 0.990 132 D CA 1.692 55.632 54.000 -0.099 0.000 0.826 132 D CB 0.211 41.013 40.800 0.002 0.000 0.971 132 D HN 0.227 nan 8.370 nan 0.000 0.453 133 T N -0.507 114.043 114.554 -0.006 0.000 2.684 133 T HA -0.211 4.154 4.350 0.024 0.000 0.267 133 T C 1.747 176.446 174.700 -0.001 0.000 1.036 133 T CA 1.394 63.496 62.100 0.003 0.000 1.148 133 T CB -0.659 68.220 68.868 0.019 0.000 0.863 133 T HN 0.280 nan 8.240 nan 0.000 0.436 134 Y N 1.520 121.756 120.300 -0.106 0.000 2.181 134 Y HA -0.114 4.451 4.550 0.025 0.000 0.288 134 Y C 2.141 177.964 175.900 -0.129 0.000 1.146 134 Y CA 1.031 59.061 58.100 -0.117 0.000 1.164 134 Y CB -0.456 37.927 38.460 -0.128 0.000 0.982 134 Y HN 0.127 nan 8.280 nan 0.000 0.515 135 L N 0.234 121.409 121.223 -0.079 0.000 2.056 135 L HA 0.110 4.465 4.340 0.024 0.000 0.207 135 L C 1.851 178.612 176.870 -0.182 0.000 1.078 135 L CA 1.797 56.538 54.840 -0.165 0.000 0.749 135 L CB -1.206 40.772 42.059 -0.135 0.000 0.901 135 L HN 0.554 nan 8.230 nan 0.000 0.433 136 G N -0.869 107.854 108.800 -0.128 0.000 2.622 136 G HA2 -0.380 3.595 3.960 0.024 0.000 0.307 136 G HA3 -0.380 3.595 3.960 0.024 0.000 0.307 136 G C 0.810 175.653 174.900 -0.095 0.000 1.226 136 G CA 0.233 45.269 45.100 -0.106 0.000 0.997 136 G HN 0.994 nan 8.290 nan 0.000 0.551 137 G N 0.331 109.074 108.800 -0.094 0.000 3.337 137 G HA2 0.474 4.449 3.960 0.024 0.000 0.246 137 G HA3 0.474 4.449 3.960 0.024 0.000 0.246 137 G C 0.756 175.600 174.900 -0.094 0.000 1.131 137 G CA 0.575 45.626 45.100 -0.082 0.000 0.773 137 G HN 0.721 nan 8.290 nan 0.000 0.544 138 R N -0.003 120.429 120.500 -0.113 0.000 2.615 138 R HA 0.274 4.629 4.340 0.024 0.000 0.270 138 R C 0.761 176.981 176.300 -0.133 0.000 1.081 138 R CA -0.363 55.673 56.100 -0.107 0.000 1.154 138 R CB 1.244 31.474 30.300 -0.116 0.000 1.063 138 R HN 0.139 nan 8.270 nan 0.000 0.519 139 E N 0.552 120.663 120.200 -0.148 0.000 2.158 139 E HA -0.049 4.316 4.350 0.024 0.000 0.191 139 E C -0.489 175.783 176.600 -0.546 0.000 0.982 139 E CA 0.798 56.984 56.400 -0.357 0.000 0.823 139 E CB 0.364 29.852 29.700 -0.354 0.000 0.766 139 E HN 0.367 nan 8.360 nan 0.000 0.468 140 W N -1.120 120.163 121.300 -0.029 0.000 3.031 140 W HA 0.324 4.998 4.660 0.023 0.000 0.337 140 W C 0.653 177.139 176.519 -0.054 0.000 1.187 140 W CA -0.797 56.534 57.345 -0.022 0.000 1.166 140 W CB 0.511 29.962 29.460 -0.014 0.000 1.437 140 W HN -0.211 nan 8.180 nan 0.000 0.551 141 L N 1.236 122.590 121.223 0.219 0.000 2.043 141 L HA -0.127 4.228 4.340 0.024 0.000 0.212 141 L C 0.354 177.298 176.870 0.122 0.000 1.075 141 L CA 1.523 56.447 54.840 0.139 0.000 0.752 141 L CB -0.426 41.708 42.059 0.127 0.000 0.891 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 I N -0.794 119.837 120.570 0.102 0.000 2.418 142 I HA 0.513 4.698 4.170 0.024 0.000 0.287 142 I C 0.649 176.788 176.117 0.037 0.000 1.008 142 I CA -0.033 61.295 61.300 0.047 0.000 1.104 142 I CB 1.177 39.199 38.000 0.037 0.000 1.264 142 I HN 0.192 nan 8.210 nan 0.000 0.438 143 G N 5.560 114.370 108.800 0.016 0.000 2.569 143 G HA2 -0.289 3.686 3.960 0.024 0.000 0.259 143 G HA3 -0.289 3.686 3.960 0.024 0.000 0.259 143 G C 0.473 175.432 174.900 0.098 0.000 1.263 143 G CA 0.223 45.341 45.100 0.030 0.000 0.928 143 G HN 0.547 nan 8.290 nan 0.000 0.572 144 N N 0.668 119.423 118.700 0.093 0.000 2.254 144 N HA 0.252 5.007 4.740 0.024 0.000 0.190 144 N C 0.820 176.456 175.510 0.210 0.000 1.107 144 N CA 1.142 54.293 53.050 0.168 0.000 0.869 144 N CB 0.582 39.125 38.487 0.094 0.000 0.983 144 N HN 1.067 nan 8.380 nan 0.000 0.487 145 S N -1.301 114.374 115.700 -0.041 0.000 2.632 145 S HA 0.451 4.936 4.470 0.024 0.000 0.289 145 S C -0.307 173.718 174.600 -0.957 0.000 1.115 145 S CA -0.856 57.094 58.200 -0.416 0.000 0.889 145 S CB 2.157 65.224 63.200 -0.223 0.000 1.116 145 S HN -0.135 nan 8.310 nan 0.000 0.486 146 V N 2.589 121.603 119.914 -1.500 0.000 2.673 146 V HA 0.502 4.636 4.120 0.024 0.000 0.303 146 V C 0.346 175.990 176.094 -0.751 0.000 1.046 146 V CA 1.063 62.496 62.300 -1.444 0.000 1.126 146 V CB 0.529 31.460 31.823 -1.487 0.000 0.934 146 V HN 1.287 nan 8.190 nan 0.000 0.487 147 T N 4.419 118.626 114.554 -0.577 0.000 2.888 147 T HA 0.392 4.757 4.350 0.024 0.000 0.288 147 T C 0.766 175.133 174.700 -0.554 0.000 1.063 147 T CA -0.210 61.623 62.100 -0.445 0.000 1.010 147 T CB 1.389 70.088 68.868 -0.282 0.000 1.214 147 T HN 0.885 nan 8.240 nan 0.000 0.533 148 W N 0.266 121.231 121.300 -0.558 0.000 2.611 148 W HA 0.200 4.873 4.660 0.023 0.000 0.251 148 W C 1.409 177.837 176.519 -0.153 0.000 1.265 148 W CA 0.452 57.502 57.345 -0.491 0.000 1.295 148 W CB -1.599 27.682 29.460 -0.298 0.000 1.129 148 W HN 0.799 nan 8.180 nan 0.000 0.630 149 A N 1.758 124.259 122.820 -0.532 0.000 1.930 149 A HA -0.201 4.133 4.320 0.024 0.000 0.217 149 A C 1.862 179.465 177.584 0.031 0.000 1.175 149 A CA 1.903 53.737 52.037 -0.339 0.000 0.627 149 A CB -0.804 17.995 19.000 -0.336 0.000 0.815 149 A HN 0.145 nan 8.150 nan 0.000 0.443 150 D N -0.436 119.993 120.400 0.047 0.000 2.097 150 D HA -0.133 4.522 4.640 0.024 0.000 0.195 150 D C 1.684 178.268 176.300 0.472 0.000 0.989 150 D CA 1.136 55.321 54.000 0.307 0.000 0.827 150 D CB -0.424 40.568 40.800 0.320 0.000 0.966 150 D HN 0.392 nan 8.370 nan 0.000 0.456 151 F N 0.566 120.657 119.950 0.235 0.000 2.095 151 F HA -0.198 4.344 4.527 0.024 0.000 0.298 151 F C 2.440 178.323 175.800 0.139 0.000 1.104 151 F CA 0.334 58.475 58.000 0.235 0.000 1.232 151 F CB -1.494 37.654 39.000 0.247 0.000 0.987 151 F HN 0.013 nan 8.300 nan 0.000 0.475 152 Y N -0.131 120.300 120.300 0.219 0.000 2.224 152 Y HA -0.262 4.305 4.550 0.027 0.000 0.289 152 Y C 2.538 178.508 175.900 0.117 0.000 1.146 152 Y CA 1.368 59.524 58.100 0.092 0.000 1.182 152 Y CB -0.837 37.651 38.460 0.047 0.000 0.983 152 Y HN 0.294 nan 8.280 nan 0.000 0.524 153 W N 1.135 122.475 121.300 0.066 0.000 2.333 153 W HA -0.252 4.425 4.660 0.028 0.000 0.316 153 W C 2.027 178.551 176.519 0.009 0.000 1.215 153 W CA 2.028 59.381 57.345 0.013 0.000 1.278 153 W CB -0.496 29.005 29.460 0.068 0.000 1.154 153 W HN 0.121 nan 8.180 nan 0.000 0.486 154 E N 1.174 121.153 120.200 -0.368 0.000 2.085 154 E HA -0.244 4.121 4.350 0.024 0.000 0.194 154 E C 2.136 178.532 176.600 -0.340 0.000 0.994 154 E CA 2.034 58.182 56.400 -0.419 0.000 0.801 154 E CB -0.667 29.061 29.700 0.047 0.000 0.743 154 E HN 0.488 nan 8.360 nan 0.000 0.453 155 I N -0.067 120.332 120.570 -0.284 0.000 2.233 155 I HA -0.296 3.889 4.170 0.024 0.000 0.243 155 I C 2.719 178.634 176.117 -0.336 0.000 1.093 155 I CA 0.694 61.805 61.300 -0.315 0.000 1.380 155 I CB -0.233 37.538 38.000 -0.381 0.000 1.067 155 I HN 0.177 nan 8.210 nan 0.000 0.413 156 C N 0.454 119.499 119.300 -0.425 0.000 2.453 156 C HA -0.139 4.336 4.460 0.024 0.000 0.277 156 C C 3.333 178.168 174.990 -0.258 0.000 1.262 156 C CA 1.369 60.186 59.018 -0.335 0.000 1.718 156 C CB -1.077 26.475 27.740 -0.314 0.000 2.031 156 C HN 0.642 nan 8.230 nan 0.000 0.480 157 S N 0.333 115.754 115.700 -0.465 0.000 2.382 157 S HA -0.196 4.289 4.470 0.024 0.000 0.228 157 S C 1.604 176.030 174.600 -0.289 0.000 1.027 157 S CA 2.224 60.122 58.200 -0.504 0.000 0.991 157 S CB -1.105 61.372 63.200 -1.205 0.000 0.823 157 S HN 0.599 nan 8.310 nan 0.000 0.469 158 T N 2.066 116.452 114.554 -0.280 0.000 2.684 158 T HA -0.097 4.267 4.350 0.024 0.000 0.267 158 T C 1.942 176.582 174.700 -0.099 0.000 1.036 158 T CA 2.103 64.108 62.100 -0.158 0.000 1.148 158 T CB -0.961 67.836 68.868 -0.118 0.000 0.863 158 T HN 0.604 nan 8.240 nan 0.000 0.436 159 T N 1.960 116.462 114.554 -0.085 0.000 2.904 159 T HA 0.144 4.508 4.350 0.024 0.000 0.267 159 T C 1.964 176.737 174.700 0.121 0.000 1.059 159 T CA 0.590 62.692 62.100 0.003 0.000 1.137 159 T CB -0.286 68.586 68.868 0.007 0.000 0.879 159 T HN 0.254 nan 8.240 nan 0.000 0.467 160 L N 0.591 121.864 121.223 0.083 0.000 2.083 160 L HA -0.012 4.343 4.340 0.024 0.000 0.209 160 L C 2.299 179.269 176.870 0.166 0.000 1.083 160 L CA 1.077 56.019 54.840 0.169 0.000 0.752 160 L CB -0.607 41.549 42.059 0.161 0.000 0.899 160 L HN 0.252 nan 8.230 nan 0.000 0.433 161 L N -1.001 120.256 121.223 0.055 0.000 2.362 161 L HA -0.150 4.205 4.340 0.024 0.000 0.219 161 L C 2.409 179.265 176.870 -0.023 0.000 1.134 161 L CA 0.341 55.196 54.840 0.025 0.000 0.807 161 L CB -0.390 41.659 42.059 -0.016 0.000 0.927 161 L HN 0.086 nan 8.230 nan 0.000 0.447 162 V N -0.642 119.212 119.914 -0.101 0.000 2.427 162 V HA -0.260 3.874 4.120 0.024 0.000 0.248 162 V C 2.019 177.897 176.094 -0.359 0.000 1.051 162 V CA 1.933 64.053 62.300 -0.300 0.000 1.048 162 V CB -0.484 31.027 31.823 -0.519 0.000 0.666 162 V HN 0.294 nan 8.190 nan 0.000 0.456 163 F N -0.177 119.809 119.950 0.061 0.000 2.387 163 F HA 0.195 4.673 4.527 -0.081 0.000 0.294 163 F C 1.545 177.393 175.800 0.080 0.000 1.093 163 F CA 0.686 58.738 58.000 0.087 0.000 1.420 163 F CB 0.281 39.374 39.000 0.154 0.000 1.086 163 F HN -0.019 nan 8.300 nan 0.000 0.531 164 K N 0.713 121.252 120.400 0.232 0.000 2.842 164 K HA 0.272 4.607 4.320 0.024 0.000 0.176 164 K C -2.419 174.246 176.600 0.108 0.000 1.080 164 K CA -1.590 54.796 56.287 0.166 0.000 0.954 164 K CB 0.792 33.406 32.500 0.191 0.000 1.203 164 K HN -0.182 nan 8.250 nan 0.000 0.611 165 P HA -0.192 nan 4.420 nan 0.000 0.220 165 P C 0.246 177.579 177.300 0.056 0.000 1.144 165 P CA 1.247 64.374 63.100 0.045 0.000 0.800 165 P CB 0.136 31.851 31.700 0.025 0.000 0.772 166 D N -1.621 118.819 120.400 0.066 0.000 2.339 166 D HA -0.038 4.616 4.640 0.024 0.000 0.217 166 D C 1.614 177.968 176.300 0.090 0.000 1.050 166 D CA -0.110 53.929 54.000 0.066 0.000 0.856 166 D CB -1.019 39.814 40.800 0.055 0.000 0.922 166 D HN 0.022 nan 8.370 nan 0.000 0.518 167 L N 0.037 121.327 121.223 0.110 0.000 2.081 167 L HA -0.072 4.283 4.340 0.024 0.000 0.212 167 L C 1.607 178.600 176.870 0.205 0.000 1.080 167 L CA 1.682 56.609 54.840 0.144 0.000 0.754 167 L CB -0.170 41.976 42.059 0.146 0.000 0.893 167 L HN 0.164 nan 8.230 nan 0.000 0.433 168 L N -1.188 120.151 121.223 0.193 0.000 2.818 168 L HA 0.124 4.479 4.340 0.024 0.000 0.243 168 L C 1.184 178.152 176.870 0.163 0.000 1.185 168 L CA -0.330 54.665 54.840 0.258 0.000 0.988 168 L CB -0.308 41.895 42.059 0.240 0.000 1.292 168 L HN 0.086 nan 8.230 nan 0.000 0.519 169 D N 0.816 121.271 120.400 0.093 0.000 2.182 169 D HA -0.144 4.510 4.640 0.024 0.000 0.201 169 D C 1.337 177.615 176.300 -0.036 0.000 0.986 169 D CA 1.232 55.249 54.000 0.029 0.000 0.847 169 D CB 0.085 40.897 40.800 0.019 0.000 0.942 169 D HN 0.298 nan 8.370 nan 0.000 0.467 170 N N 0.162 118.780 118.700 -0.137 0.000 2.235 170 N HA -0.020 4.735 4.740 0.024 0.000 0.209 170 N C -0.174 174.994 175.510 -0.571 0.000 1.122 170 N CA 0.111 52.962 53.050 -0.332 0.000 0.845 170 N CB 0.512 38.776 38.487 -0.371 0.000 1.004 170 N HN 0.316 nan 8.380 nan 0.000 0.499 171 H N 0.070 119.162 119.070 0.037 0.000 2.471 171 H HA 0.199 4.769 4.556 0.023 0.000 0.234 171 H C -1.522 173.836 175.328 0.050 0.000 1.388 171 H CA -1.286 54.787 56.048 0.041 0.000 1.198 171 H CB 1.104 30.904 29.762 0.062 0.000 1.714 171 H HN 0.100 nan 8.280 nan 0.000 0.536 172 P HA -0.180 nan 4.420 nan 0.000 0.217 172 P C 1.357 178.700 177.300 0.072 0.000 1.148 172 P CA 1.103 64.245 63.100 0.069 0.000 0.828 172 P CB 0.361 32.077 31.700 0.027 0.000 0.783 173 R N -0.559 119.976 120.500 0.059 0.000 2.115 173 R HA 0.037 4.392 4.340 0.024 0.000 0.230 173 R C 2.615 178.941 176.300 0.043 0.000 1.111 173 R CA 0.836 56.950 56.100 0.024 0.000 0.976 173 R CB -0.748 29.547 30.300 -0.008 0.000 0.870 173 R HN 0.255 nan 8.270 nan 0.000 0.445 174 L N 0.442 121.722 121.223 0.095 0.000 2.179 174 L HA -0.070 4.285 4.340 0.024 0.000 0.208 174 L C 2.512 179.604 176.870 0.370 0.000 1.096 174 L CA 0.686 55.630 54.840 0.173 0.000 0.779 174 L CB -0.408 41.749 42.059 0.164 0.000 0.922 174 L HN 0.141 nan 8.230 nan 0.000 0.443 175 V N -1.740 118.324 119.914 0.251 0.000 2.548 175 V HA -0.190 3.944 4.120 0.024 0.000 0.249 175 V C 2.262 178.448 176.094 0.152 0.000 1.055 175 V CA 2.251 64.671 62.300 0.200 0.000 1.065 175 V CB -0.281 31.625 31.823 0.139 0.000 0.681 175 V HN 0.387 nan 8.190 nan 0.000 0.462 176 T N 1.294 115.913 114.554 0.108 0.000 2.788 176 T HA -0.122 4.243 4.350 0.024 0.000 0.268 176 T C 1.774 176.511 174.700 0.062 0.000 1.044 176 T CA 2.054 64.187 62.100 0.054 0.000 1.139 176 T CB -0.369 68.501 68.868 0.004 0.000 0.867 176 T HN 0.460 nan 8.240 nan 0.000 0.454 177 L N 1.255 122.550 121.223 0.119 0.000 2.027 177 L HA 0.035 4.389 4.340 0.024 0.000 0.206 177 L C 2.466 179.528 176.870 0.319 0.000 1.074 177 L CA 1.668 56.609 54.840 0.168 0.000 0.745 177 L CB -0.512 41.659 42.059 0.187 0.000 0.898 177 L HN 0.048 nan 8.230 nan 0.000 0.433 178 R N -0.290 120.452 120.500 0.403 0.000 2.094 178 R HA -0.201 4.154 4.340 0.024 0.000 0.239 178 R C 2.282 178.685 176.300 0.172 0.000 1.137 178 R CA 2.084 58.326 56.100 0.237 0.000 0.943 178 R CB -0.394 29.969 30.300 0.106 0.000 0.850 178 R HN 0.390 nan 8.270 nan 0.000 0.433 179 K N 0.394 120.874 120.400 0.133 0.000 2.097 179 K HA -0.126 4.209 4.320 0.024 0.000 0.206 179 K C 2.068 178.735 176.600 0.112 0.000 1.049 179 K CA 0.986 57.331 56.287 0.097 0.000 0.933 179 K CB -0.021 32.518 32.500 0.066 0.000 0.717 179 K HN 0.094 nan 8.250 nan 0.000 0.442 180 K N 0.757 121.221 120.400 0.108 0.000 2.026 180 K HA -0.104 4.230 4.320 0.024 0.000 0.208 180 K C 2.181 178.960 176.600 0.299 0.000 1.048 180 K CA 1.058 57.408 56.287 0.106 0.000 0.929 180 K CB -0.316 32.113 32.500 -0.118 0.000 0.713 180 K HN -0.012 nan 8.250 nan 0.000 0.439 181 V N 1.709 121.851 119.914 0.380 0.000 2.358 181 V HA -0.246 3.889 4.120 0.024 0.000 0.246 181 V C 2.306 178.583 176.094 0.304 0.000 1.047 181 V CA 1.646 64.234 62.300 0.479 0.000 1.035 181 V CB -0.497 31.642 31.823 0.526 0.000 0.658 181 V HN 0.372 nan 8.190 nan 0.000 0.452 182 Q N -0.112 119.813 119.800 0.209 0.000 2.226 182 Q HA -0.109 4.246 4.340 0.024 0.000 0.204 182 Q C 2.194 178.257 176.000 0.104 0.000 0.975 182 Q CA 1.570 57.444 55.803 0.118 0.000 0.866 182 Q CB -0.341 28.448 28.738 0.085 0.000 0.915 182 Q HN 0.682 nan 8.270 nan 0.000 0.440 183 A N 0.464 123.369 122.820 0.141 0.000 2.169 183 A HA 0.067 4.402 4.320 0.024 0.000 0.212 183 A C 0.857 178.532 177.584 0.152 0.000 1.153 183 A CA -0.131 51.981 52.037 0.125 0.000 0.756 183 A CB -0.123 18.948 19.000 0.117 0.000 0.813 183 A HN 0.223 nan 8.150 nan 0.000 0.471 184 I N 1.082 121.780 120.570 0.214 0.000 2.662 184 I HA -0.001 4.183 4.170 0.024 0.000 0.285 184 I C -1.371 174.833 176.117 0.145 0.000 1.161 184 I CA -1.257 60.186 61.300 0.238 0.000 1.415 184 I CB 0.836 39.055 38.000 0.365 0.000 1.385 184 I HN 0.098 nan 8.210 nan 0.000 0.552 185 P HA -0.294 nan 4.420 nan 0.000 0.214 185 P C 1.441 178.767 177.300 0.044 0.000 1.169 185 P CA 1.852 64.988 63.100 0.059 0.000 0.908 185 P CB 0.165 31.888 31.700 0.038 0.000 0.791 186 A N -0.947 121.893 122.820 0.034 0.000 1.940 186 A HA -0.185 4.150 4.320 0.024 0.000 0.219 186 A C 2.365 179.966 177.584 0.027 0.000 1.176 186 A CA 2.086 54.138 52.037 0.025 0.000 0.631 186 A CB -1.726 17.266 19.000 -0.014 0.000 0.814 186 A HN 0.066 nan 8.150 nan 0.000 0.446 187 V N -0.314 119.600 119.914 0.000 0.000 2.307 187 V HA -0.202 3.932 4.120 0.024 0.000 0.245 187 V C 3.065 179.106 176.094 -0.090 0.000 1.045 187 V CA 1.801 64.004 62.300 -0.161 0.000 1.024 187 V CB -1.305 30.388 31.823 -0.217 0.000 0.651 187 V HN 0.621 nan 8.190 nan 0.000 0.449 188 A N 0.670 123.481 122.820 -0.014 0.000 1.892 188 A HA -0.342 3.992 4.320 0.024 0.000 0.218 188 A C 2.079 179.654 177.584 -0.015 0.000 1.188 188 A CA 2.610 54.641 52.037 -0.009 0.000 0.631 188 A CB -0.943 18.070 19.000 0.021 0.000 0.822 188 A HN 0.620 nan 8.150 nan 0.000 0.447 189 N N -1.083 117.628 118.700 0.018 0.000 2.084 189 N HA -0.204 4.550 4.740 0.024 0.000 0.190 189 N C 1.681 177.225 175.510 0.056 0.000 1.030 189 N CA 1.988 55.059 53.050 0.036 0.000 0.849 189 N CB -0.458 38.066 38.487 0.061 0.000 1.012 189 N HN 0.728 nan 8.380 nan 0.000 0.423 190 W N 0.989 122.228 121.300 -0.102 0.000 2.358 190 W HA -0.116 4.559 4.660 0.024 0.000 0.303 190 W C 1.639 178.096 176.519 -0.103 0.000 1.208 190 W CA 0.816 58.098 57.345 -0.105 0.000 1.274 190 W CB -0.358 29.003 29.460 -0.164 0.000 1.138 190 W HN 0.099 nan 8.180 nan 0.000 0.515 191 I N 1.041 121.437 120.570 -0.289 0.000 2.264 191 I HA -0.340 3.845 4.170 0.024 0.000 0.248 191 I C 2.522 178.463 176.117 -0.293 0.000 1.111 191 I CA 1.700 62.803 61.300 -0.328 0.000 1.382 191 I CB -0.504 37.400 38.000 -0.159 0.000 1.060 191 I HN -0.053 nan 8.210 nan 0.000 0.418 192 K N 0.829 121.106 120.400 -0.206 0.000 2.167 192 K HA -0.149 4.185 4.320 0.024 0.000 0.203 192 K C 2.328 178.810 176.600 -0.197 0.000 1.052 192 K CA 0.799 56.991 56.287 -0.158 0.000 0.956 192 K CB 0.082 32.529 32.500 -0.088 0.000 0.735 192 K HN 0.137 nan 8.250 nan 0.000 0.451 193 R N 1.246 121.595 120.500 -0.252 0.000 2.100 193 R HA -0.001 4.353 4.340 0.024 0.000 0.220 193 R C 0.569 176.621 176.300 -0.413 0.000 1.091 193 R CA 0.065 56.019 56.100 -0.244 0.000 0.986 193 R CB -0.122 30.117 30.300 -0.102 0.000 0.888 193 R HN 0.048 nan 8.270 nan 0.000 0.444 194 R N 2.112 122.098 120.500 -0.856 0.000 2.758 194 R HA 0.064 4.419 4.340 0.024 0.000 0.263 194 R C -2.398 173.645 176.300 -0.429 0.000 1.010 194 R CA -1.104 54.368 56.100 -1.047 0.000 1.114 194 R CB -0.432 28.996 30.300 -1.454 0.000 0.985 194 R HN -0.012 nan 8.270 nan 0.000 0.439 195 P HA 0.001 nan 4.420 nan 0.000 0.267 195 P C -0.926 176.311 177.300 -0.105 0.000 1.205 195 P CA 0.229 63.266 63.100 -0.105 0.000 0.765 195 P CB 0.553 32.244 31.700 -0.016 0.000 0.828 196 Q N 2.272 122.017 119.800 -0.092 0.000 2.361 196 Q HA 0.268 4.622 4.340 0.024 0.000 0.250 196 Q C 0.400 176.369 176.000 -0.052 0.000 1.023 196 Q CA 0.156 55.910 55.803 -0.081 0.000 0.915 196 Q CB 0.439 29.128 28.738 -0.082 0.000 1.238 196 Q HN 0.497 nan 8.270 nan 0.000 0.451 197 T N -1.985 112.545 114.554 -0.040 0.000 2.926 197 T HA 0.402 4.766 4.350 0.024 0.000 0.289 197 T C 0.908 175.585 174.700 -0.039 0.000 1.054 197 T CA -0.925 61.158 62.100 -0.028 0.000 1.015 197 T CB 2.310 71.177 68.868 -0.002 0.000 1.167 197 T HN 0.419 nan 8.240 nan 0.000 0.526 198 K N -0.230 120.145 120.400 -0.042 0.000 2.007 198 K HA 0.141 4.476 4.320 0.024 0.000 0.206 198 K C 0.530 177.098 176.600 -0.054 0.000 1.047 198 K CA 0.781 57.029 56.287 -0.064 0.000 0.937 198 K CB -0.165 32.297 32.500 -0.064 0.000 0.718 198 K HN 0.570 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.214 121.223 -0.014 0.000 2.949 199 L HA 0.000 4.355 4.340 0.024 0.000 0.249 199 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 199 L CB 0.000 42.080 42.059 0.034 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502