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 3ag5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKLITTVKE MQHIVKAAKR SGTTIGFIPT MGALHDGHLT MVRESVSTND DATA SEQUENCE ITIVSVFVNP LQFXXXXDFD AYPRQIDKDL ELVSEVGADI VFHPAVEDMY DATA SEQUENCE PGELGIDVKV GPLADVLEGA KRPGHFDGVV TVVNKLFNIV MPDYAYFGKK DATA SEQUENCE DAQQLAIVEQ MVKDFNHAVE IIGIDIVREA DGLAKSSRNV YLTEQERQEA DATA SEQUENCE VHLSKSLLLA QALYQDGERQ SKVIIDRVTE YLESHISERI EEVAVYSYPQ DATA SEQUENCE LVEQHEITGR IFISLAVKFS KARLIDNIII GAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 1.980 116.544 114.554 0.017 0.000 2.767 2 T HA 0.480 4.831 4.350 0.002 0.000 0.284 2 T C -0.045 174.674 174.700 0.031 0.000 0.973 2 T CA -0.405 61.710 62.100 0.025 0.000 0.996 2 T CB 1.923 70.804 68.868 0.022 0.000 0.927 2 T HN 0.244 nan 8.240 nan 0.000 0.456 3 K N 2.270 122.695 120.400 0.042 0.000 2.202 3 K HA 0.390 4.711 4.320 0.002 0.000 0.264 3 K C -0.648 175.991 176.600 0.065 0.000 1.010 3 K CA -0.738 55.578 56.287 0.049 0.000 0.940 3 K CB 0.774 33.306 32.500 0.054 0.000 0.983 3 K HN 0.295 nan 8.250 nan 0.000 0.475 4 L N 5.144 126.406 121.223 0.066 0.000 2.318 4 L HA 0.342 4.683 4.340 0.002 0.000 0.277 4 L C -1.249 175.690 176.870 0.114 0.000 1.008 4 L CA -0.628 54.262 54.840 0.084 0.000 0.846 4 L CB 0.909 42.996 42.059 0.048 0.000 1.220 4 L HN 0.557 nan 8.230 nan 0.000 0.423 5 I N 5.086 125.758 120.570 0.170 0.000 2.304 5 I HA 0.194 4.365 4.170 0.002 0.000 0.291 5 I C 1.424 177.678 176.117 0.229 0.000 1.018 5 I CA -0.123 61.297 61.300 0.201 0.000 1.260 5 I CB 1.374 39.519 38.000 0.243 0.000 1.390 5 I HN 0.574 nan 8.210 nan 0.000 0.475 6 T N 0.443 115.090 114.554 0.156 0.000 3.105 6 T HA 0.140 4.491 4.350 0.002 0.000 0.253 6 T C 0.603 175.348 174.700 0.076 0.000 1.047 6 T CA -0.169 61.990 62.100 0.098 0.000 0.944 6 T CB -0.257 68.664 68.868 0.089 0.000 1.016 6 T HN 0.649 nan 8.240 nan 0.000 0.544 7 T N -1.871 112.778 114.554 0.159 0.000 2.909 7 T HA 0.595 4.946 4.350 0.002 0.000 0.299 7 T C 1.014 175.867 174.700 0.256 0.000 1.073 7 T CA -0.665 61.519 62.100 0.141 0.000 0.999 7 T CB 1.864 70.775 68.868 0.071 0.000 1.098 7 T HN -0.179 nan 8.240 nan 0.000 0.477 8 V N 1.722 121.756 119.914 0.200 0.000 2.307 8 V HA -0.109 4.012 4.120 0.002 0.000 0.245 8 V C 2.901 179.002 176.094 0.012 0.000 1.045 8 V CA 1.637 64.020 62.300 0.137 0.000 1.024 8 V CB -0.676 31.185 31.823 0.064 0.000 0.651 8 V HN 0.944 nan 8.190 nan 0.000 0.449 9 K N 0.642 121.055 120.400 0.021 0.000 2.034 9 K HA -0.282 4.039 4.320 0.002 0.000 0.214 9 K C 2.202 178.815 176.600 0.022 0.000 1.051 9 K CA 2.466 58.759 56.287 0.011 0.000 0.931 9 K CB -0.442 32.063 32.500 0.008 0.000 0.715 9 K HN 0.649 nan 8.250 nan 0.000 0.446 10 E N -0.340 119.874 120.200 0.022 0.000 2.077 10 E HA -0.213 4.138 4.350 0.002 0.000 0.193 10 E C 2.070 178.688 176.600 0.030 0.000 0.989 10 E CA 1.445 57.857 56.400 0.020 0.000 0.800 10 E CB -0.141 29.571 29.700 0.020 0.000 0.746 10 E HN 0.190 nan 8.360 nan 0.000 0.452 11 M N 0.941 120.523 119.600 -0.030 0.000 2.086 11 M HA -0.199 4.282 4.480 0.002 0.000 0.261 11 M C 1.974 178.169 176.300 -0.174 0.000 1.067 11 M CA 1.809 57.002 55.300 -0.178 0.000 1.116 11 M CB -0.170 32.074 32.600 -0.594 0.000 1.348 11 M HN 0.099 nan 8.290 nan 0.000 0.407 12 Q N -1.436 118.276 119.800 -0.147 0.000 2.084 12 Q HA -0.239 4.103 4.340 0.002 0.000 0.202 12 Q C 2.251 178.220 176.000 -0.051 0.000 0.978 12 Q CA 1.677 57.410 55.803 -0.116 0.000 0.844 12 Q CB -0.621 28.063 28.738 -0.090 0.000 0.898 12 Q HN 0.673 nan 8.270 nan 0.000 0.426 13 H N 1.042 120.064 119.070 -0.080 0.000 2.290 13 H HA -0.143 4.414 4.556 0.002 0.000 0.298 13 H C 1.958 177.255 175.328 -0.052 0.000 1.087 13 H CA 1.693 57.709 56.048 -0.054 0.000 1.291 13 H CB -0.150 29.590 29.762 -0.037 0.000 1.369 13 H HN 0.216 nan 8.280 nan 0.000 0.492 14 I N 0.073 120.715 120.570 0.119 0.000 2.113 14 I HA -0.272 3.899 4.170 0.002 0.000 0.238 14 I C 2.861 178.951 176.117 -0.045 0.000 1.070 14 I CA 1.237 62.572 61.300 0.058 0.000 1.332 14 I CB -0.330 37.704 38.000 0.056 0.000 1.044 14 I HN 0.082 nan 8.210 nan 0.000 0.402 15 V N 0.836 120.705 119.914 -0.075 0.000 2.332 15 V HA -0.314 3.807 4.120 0.002 0.000 0.248 15 V C 2.504 178.539 176.094 -0.100 0.000 1.055 15 V CA 1.988 64.232 62.300 -0.094 0.000 1.038 15 V CB -0.651 31.090 31.823 -0.137 0.000 0.651 15 V HN 0.356 nan 8.190 nan 0.000 0.450 16 K N 0.920 121.248 120.400 -0.120 0.000 2.009 16 K HA -0.132 4.189 4.320 0.002 0.000 0.210 16 K C 2.015 178.536 176.600 -0.132 0.000 1.049 16 K CA 1.865 58.077 56.287 -0.126 0.000 0.929 16 K CB -0.683 31.730 32.500 -0.146 0.000 0.714 16 K HN 0.415 nan 8.250 nan 0.000 0.440 17 A N -0.277 122.436 122.820 -0.179 0.000 2.119 17 A HA 0.108 4.429 4.320 0.002 0.000 0.217 17 A C 2.095 179.626 177.584 -0.087 0.000 1.153 17 A CA 1.492 53.436 52.037 -0.156 0.000 0.692 17 A CB -0.556 18.311 19.000 -0.223 0.000 0.799 17 A HN 0.411 nan 8.150 nan 0.000 0.458 18 A N 0.115 122.892 122.820 -0.072 0.000 1.935 18 A HA 0.024 4.345 4.320 0.002 0.000 0.214 18 A C 2.030 179.591 177.584 -0.037 0.000 1.178 18 A CA 1.156 53.168 52.037 -0.042 0.000 0.640 18 A CB -0.207 18.774 19.000 -0.031 0.000 0.825 18 A HN 0.445 nan 8.150 nan 0.000 0.447 19 K N -0.054 120.318 120.400 -0.047 0.000 2.148 19 K HA -0.027 4.295 4.320 0.002 0.000 0.204 19 K C 1.361 177.940 176.600 -0.036 0.000 1.050 19 K CA 0.613 56.876 56.287 -0.039 0.000 0.942 19 K CB -0.149 32.323 32.500 -0.047 0.000 0.724 19 K HN 0.284 nan 8.250 nan 0.000 0.446 20 R N 1.301 121.774 120.500 -0.045 0.000 2.395 20 R HA 0.013 4.354 4.340 0.002 0.000 0.202 20 R C -0.114 176.169 176.300 -0.029 0.000 1.088 20 R CA 0.477 56.552 56.100 -0.040 0.000 1.090 20 R CB -0.235 30.034 30.300 -0.051 0.000 0.876 20 R HN 0.002 nan 8.270 nan 0.000 0.477 21 S N -1.085 114.601 115.700 -0.024 0.000 2.720 21 S HA 0.208 4.679 4.470 0.002 0.000 0.278 21 S C 0.426 175.020 174.600 -0.010 0.000 1.172 21 S CA -0.750 57.441 58.200 -0.015 0.000 1.019 21 S CB 2.000 65.191 63.200 -0.014 0.000 1.049 21 S HN 0.321 nan 8.310 nan 0.000 0.483 22 G N 2.175 110.971 108.800 -0.006 0.000 3.241 22 G HA2 -0.063 3.898 3.960 0.002 0.000 0.197 22 G HA3 -0.063 3.898 3.960 0.002 0.000 0.197 22 G C 0.447 175.352 174.900 0.008 0.000 1.198 22 G CA 0.757 45.857 45.100 0.001 0.000 1.156 22 G HN 0.638 nan 8.290 nan 0.000 0.516 23 T N 0.556 115.113 114.554 0.005 0.000 2.749 23 T HA 0.454 4.805 4.350 0.002 0.000 0.295 23 T C 1.095 175.808 174.700 0.022 0.000 0.936 23 T CA -0.023 62.085 62.100 0.014 0.000 1.060 23 T CB 0.450 69.324 68.868 0.010 0.000 0.904 23 T HN 0.321 nan 8.240 nan 0.000 0.500 24 T N 3.556 118.134 114.554 0.041 0.000 2.766 24 T HA 0.570 4.921 4.350 0.002 0.000 0.295 24 T C 0.141 174.886 174.700 0.076 0.000 1.024 24 T CA -0.663 61.477 62.100 0.067 0.000 1.018 24 T CB 0.280 69.209 68.868 0.102 0.000 1.002 24 T HN 0.612 nan 8.240 nan 0.000 0.532 25 I N 0.600 121.232 120.570 0.104 0.000 2.534 25 I HA 0.532 4.703 4.170 0.002 0.000 0.288 25 I C 0.485 176.721 176.117 0.199 0.000 1.077 25 I CA -1.114 60.254 61.300 0.113 0.000 1.051 25 I CB 2.194 40.222 38.000 0.046 0.000 1.234 25 I HN 0.942 nan 8.210 nan 0.000 0.425 26 G N 4.764 113.712 108.800 0.246 0.000 2.400 26 G HA2 0.680 4.641 3.960 0.002 0.000 0.333 26 G HA3 0.680 4.641 3.960 0.002 0.000 0.333 26 G C -1.728 173.431 174.900 0.431 0.000 1.143 26 G CA -0.277 45.058 45.100 0.393 0.000 0.914 26 G HN 0.366 nan 8.290 nan 0.000 0.480 27 F N 2.024 122.132 119.950 0.263 0.000 2.557 27 F HA 0.661 5.189 4.527 0.002 0.000 0.316 27 F C -1.417 174.511 175.800 0.214 0.000 1.141 27 F CA -1.832 56.285 58.000 0.194 0.000 0.922 27 F CB 1.875 40.959 39.000 0.140 0.000 1.194 27 F HN 0.237 nan 8.300 nan 0.000 0.443 28 I N 8.543 128.893 120.570 -0.367 0.000 2.405 28 I HA 0.370 4.541 4.170 0.002 0.000 0.280 28 I C -2.419 173.218 176.117 -0.799 0.000 1.027 28 I CA -2.191 58.818 61.300 -0.486 0.000 1.161 28 I CB 1.432 39.329 38.000 -0.171 0.000 1.300 28 I HN 0.293 nan 8.210 nan 0.000 0.463 29 P HA 0.337 nan 4.420 nan 0.000 0.286 29 P C -0.506 176.651 177.300 -0.238 0.000 1.269 29 P CA -0.123 62.616 63.100 -0.600 0.000 0.787 29 P CB 1.505 32.940 31.700 -0.443 0.000 0.920 30 T N -0.504 114.006 114.554 -0.074 0.000 2.787 30 T HA 0.496 4.847 4.350 0.002 0.000 0.297 30 T C 0.520 175.246 174.700 0.044 0.000 1.221 30 T CA -0.824 61.264 62.100 -0.019 0.000 1.006 30 T CB 1.108 69.897 68.868 -0.133 0.000 1.328 30 T HN 0.221 nan 8.240 nan 0.000 0.509 31 M N 0.979 120.614 119.600 0.059 0.000 2.405 31 M HA 0.407 4.888 4.480 0.002 0.000 0.292 31 M C 1.081 177.469 176.300 0.146 0.000 1.111 31 M CA 0.239 55.585 55.300 0.076 0.000 0.979 31 M CB 0.115 32.727 32.600 0.020 0.000 1.426 31 M HN 1.256 nan 8.290 nan 0.000 0.509 32 G N 1.135 109.966 108.800 0.052 0.000 2.660 32 G HA2 0.030 3.991 3.960 0.002 0.000 0.247 32 G HA3 0.030 3.991 3.960 0.002 0.000 0.247 32 G C 0.032 174.944 174.900 0.021 0.000 1.328 32 G CA -0.304 44.816 45.100 0.033 0.000 0.884 32 G HN 0.971 nan 8.290 nan 0.000 0.531 33 A N -1.617 121.209 122.820 0.010 0.000 2.519 33 A HA -0.020 4.301 4.320 0.002 0.000 0.297 33 A C 0.701 178.283 177.584 -0.003 0.000 1.472 33 A CA 1.713 53.757 52.037 0.012 0.000 0.739 33 A CB -1.967 17.047 19.000 0.022 0.000 1.096 33 A HN 1.834 nan 8.150 nan 0.000 0.414 34 L N 2.753 123.905 121.223 -0.118 0.000 2.397 34 L HA 0.535 4.876 4.340 0.002 0.000 0.271 34 L C 1.276 178.188 176.870 0.070 0.000 1.148 34 L CA -0.303 54.390 54.840 -0.244 0.000 0.825 34 L CB 0.576 42.437 42.059 -0.329 0.000 1.117 34 L HN 0.801 nan 8.230 nan 0.000 0.456 35 H N -0.308 118.985 119.070 0.372 0.000 2.949 35 H HA 0.298 4.855 4.556 0.002 0.000 0.310 35 H C -0.506 174.925 175.328 0.173 0.000 1.405 35 H CA -0.918 55.253 56.048 0.205 0.000 1.253 35 H CB 1.142 30.985 29.762 0.136 0.000 1.932 35 H HN 0.438 nan 8.280 nan 0.000 0.602 36 D N 0.434 121.010 120.400 0.292 0.000 2.218 36 D HA -0.072 4.570 4.640 0.002 0.000 0.204 36 D C 2.196 178.575 176.300 0.131 0.000 0.976 36 D CA 1.469 55.563 54.000 0.156 0.000 0.853 36 D CB -0.787 40.072 40.800 0.098 0.000 0.939 36 D HN 0.789 nan 8.370 nan 0.000 0.481 37 G N -0.318 108.653 108.800 0.286 0.000 2.448 37 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 37 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 37 G C 1.249 176.046 174.900 -0.172 0.000 1.127 37 G CA 0.836 45.972 45.100 0.060 0.000 0.766 37 G HN 0.390 nan 8.290 nan 0.000 0.552 38 H N -0.140 118.836 119.070 -0.157 0.000 2.343 38 H HA 0.197 4.754 4.556 0.002 0.000 0.303 38 H C 2.611 177.870 175.328 -0.115 0.000 1.068 38 H CA 0.774 56.714 56.048 -0.179 0.000 1.359 38 H CB -0.129 29.479 29.762 -0.257 0.000 1.402 38 H HN 0.179 nan 8.280 nan 0.000 0.515 39 L N 0.081 121.333 121.223 0.048 0.000 2.127 39 L HA -0.204 4.137 4.340 0.002 0.000 0.211 39 L C 2.140 178.990 176.870 -0.034 0.000 1.089 39 L CA 1.378 56.218 54.840 0.001 0.000 0.757 39 L CB -0.644 41.422 42.059 0.011 0.000 0.899 39 L HN 0.357 nan 8.230 nan 0.000 0.434 40 T N -0.302 114.234 114.554 -0.030 0.000 2.803 40 T HA -0.182 4.169 4.350 0.002 0.000 0.269 40 T C 1.928 176.570 174.700 -0.096 0.000 1.052 40 T CA 1.383 63.454 62.100 -0.048 0.000 1.136 40 T CB -0.119 68.732 68.868 -0.028 0.000 0.864 40 T HN 0.278 nan 8.240 nan 0.000 0.467 41 M N 0.132 119.669 119.600 -0.105 0.000 2.193 41 M HA -0.004 4.477 4.480 0.002 0.000 0.265 41 M C 2.414 178.535 176.300 -0.297 0.000 1.071 41 M CA 1.033 56.221 55.300 -0.188 0.000 1.140 41 M CB -0.328 32.209 32.600 -0.106 0.000 1.369 41 M HN 0.064 nan 8.290 nan 0.000 0.423 42 V N 0.205 120.016 119.914 -0.172 0.000 2.515 42 V HA -0.220 3.901 4.120 0.002 0.000 0.250 42 V C 2.346 178.340 176.094 -0.166 0.000 1.058 42 V CA 1.614 63.822 62.300 -0.154 0.000 1.064 42 V CB -0.754 31.025 31.823 -0.073 0.000 0.675 42 V HN 0.417 nan 8.190 nan 0.000 0.461 43 R N 0.009 120.423 120.500 -0.145 0.000 2.062 43 R HA -0.210 4.131 4.340 0.002 0.000 0.231 43 R C 2.443 178.645 176.300 -0.164 0.000 1.136 43 R CA 1.887 57.916 56.100 -0.119 0.000 0.948 43 R CB -0.252 29.998 30.300 -0.084 0.000 0.845 43 R HN 0.566 nan 8.270 nan 0.000 0.430 44 E N 0.231 120.292 120.200 -0.232 0.000 2.118 44 E HA -0.191 4.160 4.350 0.002 0.000 0.195 44 E C 1.805 178.198 176.600 -0.344 0.000 0.992 44 E CA 1.968 58.209 56.400 -0.265 0.000 0.804 44 E CB -0.246 29.274 29.700 -0.299 0.000 0.741 44 E HN 0.158 nan 8.360 nan 0.000 0.458 45 S N -1.073 114.306 115.700 -0.535 0.000 2.355 45 S HA -0.089 4.382 4.470 0.002 0.000 0.222 45 S C 1.972 176.509 174.600 -0.105 0.000 1.031 45 S CA 1.232 59.226 58.200 -0.344 0.000 0.993 45 S CB -0.395 62.630 63.200 -0.291 0.000 0.859 45 S HN 0.218 nan 8.310 nan 0.000 0.453 46 V N 2.440 122.290 119.914 -0.105 0.000 2.594 46 V HA -0.097 4.024 4.120 0.002 0.000 0.253 46 V C 2.758 178.825 176.094 -0.046 0.000 1.069 46 V CA 1.897 64.167 62.300 -0.050 0.000 1.082 46 V CB -0.926 30.869 31.823 -0.046 0.000 0.680 46 V HN 0.784 nan 8.190 nan 0.000 0.469 47 S N 0.408 116.068 115.700 -0.067 0.000 2.446 47 S HA -0.092 4.379 4.470 0.002 0.000 0.225 47 S C 1.624 176.193 174.600 -0.052 0.000 1.016 47 S CA 1.127 59.296 58.200 -0.053 0.000 0.943 47 S CB -0.230 62.936 63.200 -0.057 0.000 0.786 47 S HN 0.697 nan 8.310 nan 0.000 0.508 48 T N -0.754 113.760 114.554 -0.067 0.000 3.296 48 T HA 0.464 4.815 4.350 0.002 0.000 0.285 48 T C -0.241 174.410 174.700 -0.082 0.000 1.014 48 T CA -0.780 61.268 62.100 -0.088 0.000 0.920 48 T CB -0.328 68.454 68.868 -0.144 0.000 1.143 48 T HN 0.238 nan 8.240 nan 0.000 0.522 49 N N 0.577 119.262 118.700 -0.024 0.000 2.405 49 N HA 0.223 4.964 4.740 0.002 0.000 0.274 49 N C -0.636 174.891 175.510 0.029 0.000 1.170 49 N CA -0.472 52.592 53.050 0.023 0.000 0.848 49 N CB 2.479 41.015 38.487 0.081 0.000 1.629 49 N HN -0.085 nan 8.380 nan 0.000 0.481 50 D N 0.652 121.075 120.400 0.039 0.000 2.097 50 D HA 0.002 4.643 4.640 0.002 0.000 0.195 50 D C 0.860 177.180 176.300 0.034 0.000 0.989 50 D CA 1.491 55.509 54.000 0.030 0.000 0.827 50 D CB 0.390 41.208 40.800 0.030 0.000 0.966 50 D HN 0.650 nan 8.370 nan 0.000 0.456 51 I N -2.530 118.069 120.570 0.048 0.000 2.582 51 I HA 0.449 4.620 4.170 0.002 0.000 0.292 51 I C -1.066 175.099 176.117 0.080 0.000 1.066 51 I CA -0.666 60.666 61.300 0.052 0.000 1.053 51 I CB 2.707 40.733 38.000 0.044 0.000 1.241 51 I HN -0.384 nan 8.210 nan 0.000 0.421 52 T N 7.119 121.722 114.554 0.081 0.000 2.797 52 T HA 0.630 4.981 4.350 0.002 0.000 0.279 52 T C -0.233 174.548 174.700 0.135 0.000 0.991 52 T CA -0.286 61.883 62.100 0.114 0.000 0.979 52 T CB 1.284 70.195 68.868 0.070 0.000 0.943 52 T HN 0.419 nan 8.240 nan 0.000 0.444 53 I N 2.982 123.681 120.570 0.214 0.000 2.433 53 I HA 0.489 4.660 4.170 0.002 0.000 0.292 53 I C -0.661 175.667 176.117 0.352 0.000 1.001 53 I CA -1.033 60.425 61.300 0.263 0.000 1.119 53 I CB 1.982 40.129 38.000 0.245 0.000 1.289 53 I HN 0.244 nan 8.210 nan 0.000 0.438 54 V N 4.938 125.006 119.914 0.257 0.000 2.448 54 V HA 0.377 4.498 4.120 0.002 0.000 0.295 54 V C 0.045 176.300 176.094 0.269 0.000 1.025 54 V CA -0.515 61.890 62.300 0.174 0.000 0.859 54 V CB 1.918 33.779 31.823 0.064 0.000 0.988 54 V HN 0.850 nan 8.190 nan 0.000 0.431 55 S N 4.361 120.238 115.700 0.296 0.000 2.489 55 S HA 0.758 5.230 4.470 0.002 0.000 0.291 55 S C -0.811 173.901 174.600 0.187 0.000 1.151 55 S CA -0.666 57.752 58.200 0.363 0.000 1.082 55 S CB 1.782 65.351 63.200 0.615 0.000 1.019 55 S HN 0.406 nan 8.310 nan 0.000 0.492 56 V N 4.499 124.530 119.914 0.195 0.000 2.325 56 V HA 0.569 4.690 4.120 0.002 0.000 0.280 56 V C -1.313 174.978 176.094 0.328 0.000 1.016 56 V CA -0.479 61.943 62.300 0.204 0.000 0.818 56 V CB 0.277 32.195 31.823 0.158 0.000 1.019 56 V HN 0.880 nan 8.190 nan 0.000 0.434 57 F N 4.948 124.930 119.950 0.052 0.000 2.585 57 F HA 0.613 5.141 4.527 0.002 0.000 0.319 57 F C -0.529 175.285 175.800 0.022 0.000 1.165 57 F CA -0.770 57.230 58.000 -0.000 0.000 0.949 57 F CB 1.872 40.833 39.000 -0.064 0.000 1.218 57 F HN 0.174 nan 8.300 nan 0.000 0.453 58 V N 5.569 125.227 119.914 -0.425 0.000 2.372 58 V HA 0.112 4.233 4.120 0.002 0.000 0.261 58 V C 0.032 175.700 176.094 -0.710 0.000 1.055 58 V CA -0.484 61.582 62.300 -0.390 0.000 0.930 58 V CB 0.380 32.105 31.823 -0.163 0.000 1.031 58 V HN 0.670 nan 8.190 nan 0.000 0.479 59 N N 8.833 127.135 118.700 -0.662 0.000 2.399 59 N HA 0.191 4.932 4.740 0.002 0.000 0.259 59 N C -0.842 174.263 175.510 -0.674 0.000 1.160 59 N CA -1.786 50.923 53.050 -0.567 0.000 0.946 59 N CB 1.197 39.577 38.487 -0.179 0.000 1.156 59 N HN 0.283 nan 8.380 nan 0.000 0.489 60 P HA -0.165 nan 4.420 nan 0.000 0.221 60 P C 0.920 177.887 177.300 -0.554 0.000 1.145 60 P CA 1.055 63.666 63.100 -0.815 0.000 0.795 60 P CB 0.280 31.339 31.700 -1.068 0.000 0.775 61 L N -0.161 120.768 121.223 -0.490 0.000 2.610 61 L HA -0.017 4.324 4.340 0.002 0.000 0.232 61 L C 1.758 178.449 176.870 -0.298 0.000 1.149 61 L CA 0.716 55.341 54.840 -0.358 0.000 0.872 61 L CB -0.743 41.132 42.059 -0.306 0.000 0.992 61 L HN 0.177 nan 8.230 nan 0.000 0.447 62 Q N -1.247 118.290 119.800 -0.438 0.000 2.217 62 Q HA 0.320 4.661 4.340 0.002 0.000 0.340 62 Q C -0.415 175.501 176.000 -0.140 0.000 0.893 62 Q CA -0.220 55.394 55.803 -0.315 0.000 1.142 62 Q CB 0.275 28.773 28.738 -0.400 0.000 1.288 62 Q HN 0.213 nan 8.270 nan 0.000 0.426 69 F N 2.421 122.327 119.950 -0.073 0.000 2.453 69 F HA 0.221 4.749 4.527 0.002 0.000 0.284 69 F C 0.941 176.747 175.800 0.010 0.000 1.065 69 F CA 1.434 59.412 58.000 -0.038 0.000 1.411 69 F CB -0.099 38.983 39.000 0.136 0.000 1.131 69 F HN -0.114 nan 8.300 nan 0.000 0.582 70 D N 0.818 120.951 120.400 -0.444 0.000 2.400 70 D HA 0.188 4.829 4.640 0.002 0.000 0.243 70 D C 1.292 177.449 176.300 -0.238 0.000 1.184 70 D CA 0.680 54.391 54.000 -0.481 0.000 0.853 70 D CB -0.296 40.380 40.800 -0.205 0.000 0.944 70 D HN 0.342 nan 8.370 nan 0.000 0.501 71 A N -0.552 122.150 122.820 -0.197 0.000 2.108 71 A HA 0.102 4.423 4.320 0.002 0.000 0.206 71 A C 0.562 178.082 177.584 -0.106 0.000 1.212 71 A CA -0.426 51.537 52.037 -0.124 0.000 0.843 71 A CB -0.507 18.429 19.000 -0.107 0.000 0.902 71 A HN 0.278 nan 8.150 nan 0.000 0.477 72 Y N 3.019 123.167 120.300 -0.255 0.000 2.811 72 Y HA 0.160 4.711 4.550 0.002 0.000 0.334 72 Y C -1.857 173.967 175.900 -0.126 0.000 1.247 72 Y CA -1.536 56.453 58.100 -0.185 0.000 1.526 72 Y CB 0.316 38.671 38.460 -0.175 0.000 1.284 72 Y HN 0.206 nan 8.280 nan 0.000 0.586 73 P HA 0.041 nan 4.420 nan 0.000 0.265 73 P C -1.379 175.915 177.300 -0.010 0.000 1.193 73 P CA 0.406 63.390 63.100 -0.193 0.000 0.765 73 P CB 0.532 32.064 31.700 -0.280 0.000 0.823 74 R N 2.972 123.472 120.500 0.000 0.000 2.500 74 R HA 0.257 4.598 4.340 0.002 0.000 0.299 74 R C -0.158 176.144 176.300 0.002 0.000 1.038 74 R CA -0.537 55.588 56.100 0.041 0.000 0.903 74 R CB 1.703 32.036 30.300 0.056 0.000 1.177 74 R HN 0.524 nan 8.270 nan 0.000 0.455 75 Q N 2.181 121.974 119.800 -0.011 0.000 2.903 75 Q HA 0.169 4.510 4.340 0.002 0.000 0.342 75 Q C 0.308 176.268 176.000 -0.066 0.000 0.808 75 Q CA -0.379 55.403 55.803 -0.035 0.000 1.004 75 Q CB 0.668 29.387 28.738 -0.032 0.000 1.470 75 Q HN 0.499 nan 8.270 nan 0.000 0.387 76 I N 1.053 121.554 120.570 -0.115 0.000 2.399 76 I HA -0.269 3.902 4.170 0.002 0.000 0.254 76 I C 1.172 177.208 176.117 -0.136 0.000 1.146 76 I CA 1.732 62.903 61.300 -0.215 0.000 1.412 76 I CB 0.078 37.798 38.000 -0.466 0.000 1.076 76 I HN 0.426 nan 8.210 nan 0.000 0.432 77 D N 0.363 120.710 120.400 -0.089 0.000 2.087 77 D HA -0.206 4.435 4.640 0.002 0.000 0.192 77 D C 2.220 178.492 176.300 -0.047 0.000 0.993 77 D CA 1.446 55.412 54.000 -0.056 0.000 0.828 77 D CB -0.068 40.710 40.800 -0.038 0.000 0.968 77 D HN 0.189 nan 8.370 nan 0.000 0.448 78 K N 0.436 120.810 120.400 -0.043 0.000 2.062 78 K HA -0.035 4.286 4.320 0.002 0.000 0.205 78 K C 1.598 178.174 176.600 -0.040 0.000 1.051 78 K CA 0.834 57.101 56.287 -0.034 0.000 0.941 78 K CB -0.101 32.383 32.500 -0.027 0.000 0.719 78 K HN 0.090 nan 8.250 nan 0.000 0.440 79 D N 0.690 121.056 120.400 -0.056 0.000 2.104 79 D HA -0.207 4.434 4.640 0.002 0.000 0.194 79 D C 1.880 178.146 176.300 -0.057 0.000 0.994 79 D CA 0.951 54.910 54.000 -0.068 0.000 0.830 79 D CB -0.254 40.493 40.800 -0.088 0.000 0.959 79 D HN 0.100 nan 8.370 nan 0.000 0.452 80 L N 0.912 122.101 121.223 -0.057 0.000 2.012 80 L HA -0.226 4.115 4.340 0.002 0.000 0.210 80 L C 2.274 179.129 176.870 -0.024 0.000 1.073 80 L CA 1.567 56.384 54.840 -0.038 0.000 0.748 80 L CB -0.104 41.931 42.059 -0.040 0.000 0.891 80 L HN 0.010 nan 8.230 nan 0.000 0.431 81 E N -0.296 119.890 120.200 -0.024 0.000 2.051 81 E HA -0.254 4.097 4.350 0.002 0.000 0.192 81 E C 2.270 178.862 176.600 -0.014 0.000 0.991 81 E CA 1.406 57.797 56.400 -0.016 0.000 0.799 81 E CB -0.214 29.477 29.700 -0.015 0.000 0.748 81 E HN 0.493 nan 8.360 nan 0.000 0.449 82 L N 0.490 121.702 121.223 -0.018 0.000 2.042 82 L HA -0.201 4.140 4.340 0.002 0.000 0.210 82 L C 2.540 179.401 176.870 -0.015 0.000 1.076 82 L CA 0.818 55.650 54.840 -0.014 0.000 0.749 82 L CB -0.417 41.633 42.059 -0.016 0.000 0.893 82 L HN 0.063 nan 8.230 nan 0.000 0.432 83 V N -1.288 118.613 119.914 -0.021 0.000 2.453 83 V HA -0.255 3.866 4.120 0.002 0.000 0.247 83 V C 2.708 178.797 176.094 -0.008 0.000 1.048 83 V CA 1.885 64.175 62.300 -0.017 0.000 1.049 83 V CB 0.392 32.203 31.823 -0.020 0.000 0.672 83 V HN 0.478 nan 8.190 nan 0.000 0.457 84 S N -0.412 115.285 115.700 -0.006 0.000 2.382 84 S HA -0.274 4.197 4.470 0.002 0.000 0.228 84 S C 2.035 176.634 174.600 -0.003 0.000 1.027 84 S CA 2.042 60.241 58.200 -0.001 0.000 0.991 84 S CB -0.382 62.817 63.200 -0.001 0.000 0.823 84 S HN 0.777 nan 8.310 nan 0.000 0.469 85 E N -0.037 120.160 120.200 -0.005 0.000 2.338 85 E HA -0.069 4.282 4.350 0.002 0.000 0.197 85 E C 1.109 177.705 176.600 -0.008 0.000 1.007 85 E CA 1.089 57.486 56.400 -0.006 0.000 0.849 85 E CB 0.103 29.799 29.700 -0.005 0.000 0.774 85 E HN 0.487 nan 8.360 nan 0.000 0.506 86 V N -0.474 119.434 119.914 -0.010 0.000 3.621 86 V HA 0.274 4.395 4.120 0.002 0.000 0.285 86 V C 1.306 177.390 176.094 -0.016 0.000 1.346 86 V CA 0.656 62.946 62.300 -0.015 0.000 1.104 86 V CB 0.579 32.390 31.823 -0.021 0.000 0.913 86 V HN 0.530 nan 8.190 nan 0.000 0.432 87 G N 0.332 109.127 108.800 -0.009 0.000 2.278 87 G HA2 -0.114 3.847 3.960 0.002 0.000 0.210 87 G HA3 -0.114 3.847 3.960 0.002 0.000 0.210 87 G C 0.559 175.461 174.900 0.004 0.000 1.000 87 G CA 0.001 45.098 45.100 -0.005 0.000 0.635 87 G HN 1.025 nan 8.290 nan 0.000 0.495 88 A N 0.730 123.553 122.820 0.005 0.000 2.616 88 A HA 0.360 4.681 4.320 0.002 0.000 0.234 88 A C 1.180 178.783 177.584 0.031 0.000 1.024 88 A CA 1.501 53.551 52.037 0.022 0.000 0.758 88 A CB 0.105 19.118 19.000 0.022 0.000 0.939 88 A HN 0.393 nan 8.150 nan 0.000 0.510 89 D N 0.884 121.311 120.400 0.046 0.000 2.262 89 D HA 0.203 4.844 4.640 0.002 0.000 0.212 89 D C 0.324 176.659 176.300 0.058 0.000 0.964 89 D CA 1.125 55.153 54.000 0.046 0.000 0.875 89 D CB 0.255 41.083 40.800 0.046 0.000 0.996 89 D HN 0.567 nan 8.370 nan 0.000 0.497 90 I N 0.605 121.223 120.570 0.080 0.000 2.894 90 I HA 0.207 4.378 4.170 0.002 0.000 0.302 90 I C -1.115 175.084 176.117 0.137 0.000 1.188 90 I CA -0.854 60.507 61.300 0.102 0.000 1.014 90 I CB 3.506 41.569 38.000 0.106 0.000 1.242 90 I HN -0.387 nan 8.210 nan 0.000 0.430 91 V N 4.842 124.844 119.914 0.147 0.000 2.349 91 V HA 0.286 4.407 4.120 0.002 0.000 0.284 91 V C -0.747 175.502 176.094 0.257 0.000 1.014 91 V CA -0.538 61.864 62.300 0.169 0.000 0.826 91 V CB 1.461 33.334 31.823 0.083 0.000 1.009 91 V HN 0.425 nan 8.190 nan 0.000 0.431 92 F N 5.368 125.405 119.950 0.146 0.000 2.421 92 F HA 0.534 5.062 4.527 0.002 0.000 0.358 92 F C 0.006 175.928 175.800 0.203 0.000 1.115 92 F CA -0.571 57.511 58.000 0.137 0.000 1.160 92 F CB 0.468 39.535 39.000 0.112 0.000 1.123 92 F HN 0.640 nan 8.300 nan 0.000 0.508 93 H N 7.498 126.368 119.070 -0.334 0.000 2.429 93 H HA 0.425 4.982 4.556 0.002 0.000 0.231 93 H C -2.851 172.276 175.328 -0.335 0.000 1.416 93 H CA -2.291 53.590 56.048 -0.279 0.000 1.443 93 H CB 0.449 30.177 29.762 -0.057 0.000 1.591 93 H HN 0.371 nan 8.280 nan 0.000 0.507 94 P HA 0.306 nan 4.420 nan 0.000 0.276 94 P C -0.458 176.671 177.300 -0.285 0.000 1.244 94 P CA -0.523 62.240 63.100 -0.561 0.000 0.801 94 P CB 1.620 32.846 31.700 -0.789 0.000 1.006 95 A N 2.032 124.779 122.820 -0.123 0.000 2.316 95 A HA 0.279 4.600 4.320 0.002 0.000 0.284 95 A C 1.601 179.301 177.584 0.194 0.000 1.115 95 A CA -0.606 51.458 52.037 0.046 0.000 0.812 95 A CB 0.005 19.023 19.000 0.029 0.000 1.064 95 A HN 0.353 nan 8.150 nan 0.000 0.489 96 V N 1.427 121.554 119.914 0.354 0.000 2.317 96 V HA -0.286 3.836 4.120 0.002 0.000 0.251 96 V C 2.439 178.691 176.094 0.263 0.000 1.065 96 V CA 2.604 65.157 62.300 0.422 0.000 1.049 96 V CB -0.879 31.109 31.823 0.275 0.000 0.651 96 V HN 1.081 nan 8.190 nan 0.000 0.450 97 E N -0.486 119.809 120.200 0.158 0.000 2.204 97 E HA -0.268 4.083 4.350 0.002 0.000 0.194 97 E C 1.870 178.502 176.600 0.054 0.000 0.989 97 E CA 1.282 57.744 56.400 0.103 0.000 0.824 97 E CB -0.032 29.714 29.700 0.077 0.000 0.756 97 E HN 0.667 nan 8.360 nan 0.000 0.477 98 D N -0.480 119.930 120.400 0.017 0.000 2.137 98 D HA -0.082 4.559 4.640 0.002 0.000 0.202 98 D C 1.845 178.079 176.300 -0.110 0.000 0.970 98 D CA 0.856 54.835 54.000 -0.035 0.000 0.837 98 D CB 0.170 40.942 40.800 -0.047 0.000 0.981 98 D HN 0.122 nan 8.370 nan 0.000 0.475 99 M N -0.691 118.783 119.600 -0.210 0.000 2.236 99 M HA -0.039 4.442 4.480 0.002 0.000 0.266 99 M C 0.243 176.211 176.300 -0.554 0.000 1.070 99 M CA 0.903 55.916 55.300 -0.478 0.000 1.137 99 M CB -0.263 31.839 32.600 -0.831 0.000 1.378 99 M HN 0.055 nan 8.290 nan 0.000 0.426 100 Y N -0.844 119.464 120.300 0.014 0.000 2.562 100 Y HA 0.262 4.814 4.550 0.002 0.000 0.363 100 Y C -1.617 174.287 175.900 0.007 0.000 0.991 100 Y CA -1.843 56.264 58.100 0.012 0.000 1.121 100 Y CB -0.185 38.284 38.460 0.016 0.000 1.159 100 Y HN 0.130 nan 8.280 nan 0.000 0.651 101 P HA -0.216 nan 4.420 nan 0.000 0.219 101 P C 0.986 178.326 177.300 0.067 0.000 1.158 101 P CA 2.092 65.228 63.100 0.060 0.000 0.895 101 P CB 0.438 32.156 31.700 0.029 0.000 0.792 102 G N -2.601 106.245 108.800 0.075 0.000 2.753 102 G HA2 0.352 4.313 3.960 0.002 0.000 0.303 102 G HA3 0.352 4.313 3.960 0.002 0.000 0.303 102 G C -1.433 173.501 174.900 0.057 0.000 1.242 102 G CA -0.398 44.735 45.100 0.054 0.000 0.810 102 G HN -0.109 nan 8.290 nan 0.000 0.515 103 E N -0.218 120.000 120.200 0.030 0.000 2.414 103 E HA 0.337 4.688 4.350 0.002 0.000 0.263 103 E C -0.186 176.433 176.600 0.033 0.000 1.000 103 E CA -0.342 56.070 56.400 0.019 0.000 0.914 103 E CB 0.595 30.298 29.700 0.006 0.000 0.948 103 E HN 0.171 nan 8.360 nan 0.000 0.444 104 L N 4.202 125.445 121.223 0.034 0.000 2.361 104 L HA 0.239 4.580 4.340 0.002 0.000 0.278 104 L C 1.432 178.316 176.870 0.023 0.000 1.113 104 L CA 0.783 55.651 54.840 0.046 0.000 0.849 104 L CB 0.838 42.929 42.059 0.054 0.000 1.155 104 L HN 0.797 nan 8.230 nan 0.000 0.452 105 G N 5.369 114.181 108.800 0.020 0.000 2.777 105 G HA2 0.140 4.101 3.960 0.002 0.000 0.211 105 G HA3 0.140 4.101 3.960 0.002 0.000 0.211 105 G C 0.547 175.450 174.900 0.005 0.000 1.149 105 G CA 0.066 45.171 45.100 0.009 0.000 0.785 105 G HN 0.391 nan 8.290 nan 0.000 0.536 106 I N 1.017 121.593 120.570 0.010 0.000 2.608 106 I HA 0.429 4.600 4.170 0.002 0.000 0.295 106 I C -1.427 174.702 176.117 0.021 0.000 1.049 106 I CA -0.834 60.469 61.300 0.006 0.000 1.063 106 I CB 2.124 40.120 38.000 -0.007 0.000 1.248 106 I HN -0.098 nan 8.210 nan 0.000 0.424 107 D N 4.539 124.952 120.400 0.022 0.000 2.619 107 D HA 0.500 5.141 4.640 0.002 0.000 0.241 107 D C -0.867 175.466 176.300 0.054 0.000 1.087 107 D CA -0.309 53.711 54.000 0.034 0.000 0.851 107 D CB 3.501 44.314 40.800 0.021 0.000 1.474 107 D HN 0.052 nan 8.370 nan 0.000 0.478 108 V N 2.235 122.193 119.914 0.075 0.000 2.409 108 V HA 0.340 4.461 4.120 0.002 0.000 0.291 108 V C -0.021 176.117 176.094 0.074 0.000 1.020 108 V CA -0.587 61.781 62.300 0.113 0.000 0.848 108 V CB 1.785 33.716 31.823 0.179 0.000 0.990 108 V HN 0.308 nan 8.190 nan 0.000 0.430 109 K N 2.905 123.344 120.400 0.065 0.000 2.371 109 K HA 0.670 4.991 4.320 0.002 0.000 0.251 109 K C -0.963 175.654 176.600 0.028 0.000 0.934 109 K CA -0.761 55.551 56.287 0.042 0.000 0.798 109 K CB 2.882 35.402 32.500 0.034 0.000 1.204 109 K HN 0.533 nan 8.250 nan 0.000 0.427 110 V N 1.305 121.230 119.914 0.019 0.000 2.509 110 V HA 0.530 4.652 4.120 0.002 0.000 0.284 110 V C 0.496 176.586 176.094 -0.008 0.000 1.047 110 V CA 0.231 62.521 62.300 -0.017 0.000 0.952 110 V CB 1.041 32.840 31.823 -0.040 0.000 0.988 110 V HN 0.902 nan 8.190 nan 0.000 0.469 111 G N 5.312 114.095 108.800 -0.029 0.000 3.152 111 G HA2 0.271 4.233 3.960 0.002 0.000 0.157 111 G HA3 0.271 4.233 3.960 0.002 0.000 0.157 111 G C -1.181 173.704 174.900 -0.025 0.000 1.786 111 G CA 0.357 45.445 45.100 -0.019 0.000 1.055 111 G HN 0.659 nan 8.290 nan 0.000 0.528 112 P HA -0.175 nan 4.420 nan 0.000 0.216 112 P C 2.137 179.407 177.300 -0.050 0.000 1.167 112 P CA 1.321 64.400 63.100 -0.035 0.000 0.933 112 P CB -0.182 31.492 31.700 -0.044 0.000 0.793 113 L N -1.762 119.403 121.223 -0.095 0.000 2.283 113 L HA -0.267 4.074 4.340 0.002 0.000 0.217 113 L C 2.271 179.068 176.870 -0.123 0.000 1.104 113 L CA 1.496 56.248 54.840 -0.147 0.000 0.772 113 L CB -1.026 40.896 42.059 -0.230 0.000 0.899 113 L HN 0.025 nan 8.230 nan 0.000 0.439 114 A N -0.826 121.969 122.820 -0.041 0.000 2.119 114 A HA -0.140 4.181 4.320 0.002 0.000 0.217 114 A C 1.767 179.421 177.584 0.116 0.000 1.153 114 A CA 1.426 53.518 52.037 0.092 0.000 0.692 114 A CB -0.177 18.897 19.000 0.123 0.000 0.799 114 A HN 0.398 nan 8.150 nan 0.000 0.458 115 D N -1.042 119.389 120.400 0.051 0.000 2.324 115 D HA 0.099 4.741 4.640 0.002 0.000 0.212 115 D C 0.871 177.196 176.300 0.042 0.000 0.984 115 D CA 0.026 54.058 54.000 0.054 0.000 0.885 115 D CB -0.402 40.420 40.800 0.038 0.000 0.996 115 D HN 0.147 nan 8.370 nan 0.000 0.505 116 V N 2.039 121.958 119.914 0.008 0.000 3.230 116 V HA -0.153 3.968 4.120 0.002 0.000 0.302 116 V C 1.538 177.623 176.094 -0.016 0.000 1.158 116 V CA 0.495 62.786 62.300 -0.015 0.000 1.279 116 V CB 0.066 31.844 31.823 -0.075 0.000 0.983 116 V HN 0.235 nan 8.190 nan 0.000 0.506 117 L N 1.327 122.524 121.223 -0.043 0.000 5.154 117 L HA -0.266 4.075 4.340 0.002 0.000 0.053 117 L C 0.869 177.772 176.870 0.054 0.000 3.137 117 L CA 1.810 56.629 54.840 -0.034 0.000 1.466 117 L CB -1.089 40.916 42.059 -0.091 0.000 2.980 117 L HN 0.978 nan 8.230 nan 0.000 0.938 118 E N 1.395 121.635 120.200 0.067 0.000 2.042 118 E HA 0.420 4.771 4.350 0.002 0.000 0.260 118 E C 0.684 177.340 176.600 0.092 0.000 0.975 118 E CA 0.178 56.624 56.400 0.077 0.000 0.799 118 E CB 1.308 31.050 29.700 0.070 0.000 1.131 118 E HN 0.543 nan 8.360 nan 0.000 0.423 119 G N 3.142 111.990 108.800 0.080 0.000 2.518 119 G HA2 -0.100 3.862 3.960 0.002 0.000 0.213 119 G HA3 -0.100 3.862 3.960 0.002 0.000 0.213 119 G C 1.338 176.280 174.900 0.071 0.000 1.226 119 G CA 0.374 45.526 45.100 0.088 0.000 0.822 119 G HN 0.582 nan 8.290 nan 0.000 0.546 120 A N 0.127 122.978 122.820 0.051 0.000 2.239 120 A HA 0.200 4.521 4.320 0.002 0.000 0.209 120 A C 2.000 179.600 177.584 0.027 0.000 1.171 120 A CA 0.882 52.942 52.037 0.038 0.000 0.768 120 A CB -0.249 18.771 19.000 0.033 0.000 0.790 120 A HN 0.361 nan 8.150 nan 0.000 0.478 121 K N -0.662 119.754 120.400 0.026 0.000 2.504 121 K HA 0.081 4.402 4.320 0.002 0.000 0.195 121 K C 0.299 176.887 176.600 -0.020 0.000 1.036 121 K CA 0.482 56.773 56.287 0.007 0.000 0.984 121 K CB 0.102 32.608 32.500 0.010 0.000 0.788 121 K HN 0.294 nan 8.250 nan 0.000 0.488 122 R N 0.217 120.709 120.500 -0.014 0.000 2.429 122 R HA 0.054 4.395 4.340 0.002 0.000 0.189 122 R C -2.869 173.435 176.300 0.008 0.000 1.106 122 R CA -0.586 55.493 56.100 -0.034 0.000 1.138 122 R CB 0.888 31.104 30.300 -0.140 0.000 1.323 122 R HN 0.032 nan 8.270 nan 0.000 0.756 123 P HA -0.026 nan 4.420 nan 0.000 0.264 123 P C 0.810 178.132 177.300 0.037 0.000 1.183 123 P CA 1.616 64.743 63.100 0.046 0.000 0.763 123 P CB 0.926 32.649 31.700 0.038 0.000 0.807 124 G N 2.225 111.052 108.800 0.045 0.000 2.195 124 G HA2 -0.315 3.646 3.960 0.002 0.000 0.246 124 G HA3 -0.315 3.646 3.960 0.002 0.000 0.246 124 G C 0.955 175.846 174.900 -0.016 0.000 0.984 124 G CA 0.652 45.763 45.100 0.018 0.000 0.633 124 G HN 0.700 nan 8.290 nan 0.000 0.525 125 H N -0.301 118.687 119.070 -0.138 0.000 2.389 125 H HA 0.233 4.790 4.556 0.002 0.000 0.299 125 H C 2.169 177.323 175.328 -0.290 0.000 1.081 125 H CA 2.062 57.948 56.048 -0.270 0.000 1.345 125 H CB -0.281 29.208 29.762 -0.456 0.000 1.393 125 H HN 0.481 nan 8.280 nan 0.000 0.520 126 F N -0.050 119.811 119.950 -0.150 0.000 2.416 126 F HA -0.014 4.513 4.527 0.002 0.000 0.296 126 F C 1.879 177.584 175.800 -0.157 0.000 1.099 126 F CA 0.306 58.188 58.000 -0.196 0.000 1.427 126 F CB 0.210 39.166 39.000 -0.073 0.000 1.079 126 F HN 0.171 nan 8.300 nan 0.000 0.536 127 D N 0.223 120.651 120.400 0.046 0.000 2.123 127 D HA -0.156 4.485 4.640 0.002 0.000 0.196 127 D C 2.463 178.746 176.300 -0.027 0.000 0.992 127 D CA 1.496 55.505 54.000 0.016 0.000 0.833 127 D CB -0.841 39.964 40.800 0.008 0.000 0.954 127 D HN 0.295 nan 8.370 nan 0.000 0.455 128 G N 0.196 108.937 108.800 -0.100 0.000 2.422 128 G HA2 -0.151 3.810 3.960 0.002 0.000 0.218 128 G HA3 -0.151 3.810 3.960 0.002 0.000 0.218 128 G C 1.815 176.653 174.900 -0.104 0.000 1.140 128 G CA 0.537 45.561 45.100 -0.127 0.000 0.775 128 G HN 0.226 nan 8.290 nan 0.000 0.545 129 V N 1.202 121.034 119.914 -0.136 0.000 2.270 129 V HA -0.176 3.946 4.120 0.002 0.000 0.245 129 V C 3.196 179.276 176.094 -0.022 0.000 1.043 129 V CA 1.803 64.064 62.300 -0.065 0.000 1.014 129 V CB -0.378 31.439 31.823 -0.010 0.000 0.645 129 V HN 0.377 nan 8.190 nan 0.000 0.447 130 V N -2.009 117.891 119.914 -0.024 0.000 2.490 130 V HA -0.246 3.875 4.120 0.002 0.000 0.250 130 V C 2.216 178.310 176.094 0.000 0.000 1.061 130 V CA 2.524 64.791 62.300 -0.055 0.000 1.064 130 V CB -1.687 30.089 31.823 -0.078 0.000 0.670 130 V HN 0.543 nan 8.190 nan 0.000 0.461 131 T N 1.847 116.427 114.554 0.043 0.000 2.652 131 T HA -0.173 4.178 4.350 0.002 0.000 0.267 131 T C 2.022 176.780 174.700 0.096 0.000 1.039 131 T CA 2.523 64.683 62.100 0.099 0.000 1.153 131 T CB -0.506 68.430 68.868 0.114 0.000 0.863 131 T HN 0.719 nan 8.240 nan 0.000 0.428 132 V N 0.054 120.027 119.914 0.099 0.000 2.379 132 V HA -0.058 4.063 4.120 0.002 0.000 0.245 132 V C 2.479 178.576 176.094 0.005 0.000 1.044 132 V CA 1.114 63.472 62.300 0.096 0.000 1.036 132 V CB -1.349 30.585 31.823 0.185 0.000 0.664 132 V HN 0.300 nan 8.190 nan 0.000 0.453 133 V N 2.003 121.879 119.914 -0.064 0.000 2.332 133 V HA -0.292 3.829 4.120 0.002 0.000 0.248 133 V C 2.712 178.509 176.094 -0.495 0.000 1.055 133 V CA 2.789 64.916 62.300 -0.289 0.000 1.038 133 V CB -1.365 30.254 31.823 -0.340 0.000 0.651 133 V HN 0.749 nan 8.190 nan 0.000 0.450 134 N N 0.487 119.057 118.700 -0.217 0.000 2.069 134 N HA -0.203 4.538 4.740 0.002 0.000 0.191 134 N C 1.754 177.288 175.510 0.041 0.000 1.031 134 N CA 1.805 54.850 53.050 -0.007 0.000 0.852 134 N CB -0.198 38.443 38.487 0.256 0.000 1.018 134 N HN 0.482 nan 8.380 nan 0.000 0.423 135 K N -0.154 120.253 120.400 0.013 0.000 2.057 135 K HA -0.006 4.315 4.320 0.002 0.000 0.206 135 K C 2.062 178.654 176.600 -0.014 0.000 1.050 135 K CA 1.035 57.320 56.287 -0.003 0.000 0.935 135 K CB -0.199 32.261 32.500 -0.066 0.000 0.715 135 K HN 0.187 nan 8.250 nan 0.000 0.439 136 L N 0.023 121.240 121.223 -0.010 0.000 2.083 136 L HA -0.144 4.197 4.340 0.002 0.000 0.209 136 L C 2.225 179.101 176.870 0.010 0.000 1.083 136 L CA 1.341 56.201 54.840 0.034 0.000 0.752 136 L CB -0.379 41.828 42.059 0.248 0.000 0.899 136 L HN 0.201 nan 8.230 nan 0.000 0.433 137 F N -0.152 119.733 119.950 -0.108 0.000 2.293 137 F HA -0.171 4.357 4.527 0.002 0.000 0.300 137 F C 2.139 177.846 175.800 -0.154 0.000 1.086 137 F CA 0.233 58.109 58.000 -0.207 0.000 1.375 137 F CB -0.103 38.660 39.000 -0.395 0.000 1.045 137 F HN 0.253 nan 8.300 nan 0.000 0.516 138 N N 0.359 119.131 118.700 0.121 0.000 2.424 138 N HA 0.034 4.775 4.740 0.002 0.000 0.178 138 N C 1.667 177.148 175.510 -0.050 0.000 1.060 138 N CA 0.633 53.725 53.050 0.070 0.000 0.901 138 N CB 0.162 38.709 38.487 0.100 0.000 0.979 138 N HN 0.326 nan 8.380 nan 0.000 0.451 139 I N -0.368 120.130 120.570 -0.119 0.000 2.429 139 I HA -0.080 4.092 4.170 0.002 0.000 0.247 139 I C 1.755 177.675 176.117 -0.328 0.000 1.099 139 I CA 0.590 61.750 61.300 -0.233 0.000 1.422 139 I CB 0.186 38.003 38.000 -0.305 0.000 1.112 139 I HN -0.149 nan 8.210 nan 0.000 0.430 140 V N -0.217 119.461 119.914 -0.393 0.000 2.878 140 V HA -0.010 4.111 4.120 0.002 0.000 0.250 140 V C 1.162 177.074 176.094 -0.302 0.000 1.075 140 V CA 0.423 62.452 62.300 -0.453 0.000 1.096 140 V CB -0.352 30.987 31.823 -0.806 0.000 0.724 140 V HN 0.482 nan 8.190 nan 0.000 0.467 141 M N 0.149 119.612 119.600 -0.230 0.000 2.350 141 M HA -0.125 4.356 4.480 0.002 0.000 0.190 141 M C -2.219 173.981 176.300 -0.167 0.000 0.710 141 M CA 0.029 55.234 55.300 -0.158 0.000 0.495 141 M CB -1.518 31.013 32.600 -0.116 0.000 1.136 141 M HN 0.245 nan 8.290 nan 0.000 0.901 142 P HA 0.165 nan 4.420 nan 0.000 0.278 142 P C -0.231 176.976 177.300 -0.155 0.000 1.266 142 P CA -0.098 62.924 63.100 -0.129 0.000 0.807 142 P CB 0.986 32.651 31.700 -0.059 0.000 1.094 143 D N -1.011 119.344 120.400 -0.076 0.000 2.338 143 D HA 0.033 4.674 4.640 0.002 0.000 0.224 143 D C -0.061 175.979 176.300 -0.433 0.000 0.967 143 D CA 1.443 55.335 54.000 -0.180 0.000 0.896 143 D CB 0.188 40.994 40.800 0.011 0.000 1.028 143 D HN 0.372 nan 8.370 nan 0.000 0.493 144 Y N -0.041 120.188 120.300 -0.118 0.000 2.446 144 Y HA 0.554 5.105 4.550 0.002 0.000 0.345 144 Y C -0.206 175.523 175.900 -0.284 0.000 0.984 144 Y CA -1.099 56.848 58.100 -0.255 0.000 1.058 144 Y CB 2.220 40.500 38.460 -0.300 0.000 1.220 144 Y HN -0.214 nan 8.280 nan 0.000 0.455 145 A N 2.585 125.259 122.820 -0.242 0.000 2.356 145 A HA 0.770 5.091 4.320 0.002 0.000 0.310 145 A C -2.110 175.382 177.584 -0.153 0.000 1.075 145 A CA -0.695 51.337 52.037 -0.010 0.000 0.746 145 A CB 0.467 19.654 19.000 0.312 0.000 1.221 145 A HN 0.683 nan 8.150 nan 0.000 0.443 146 Y N 1.249 121.562 120.300 0.021 0.000 2.331 146 Y HA 0.636 5.187 4.550 0.002 0.000 0.338 146 Y C -0.673 175.060 175.900 -0.279 0.000 0.976 146 Y CA -0.336 57.760 58.100 -0.006 0.000 1.137 146 Y CB 1.293 39.731 38.460 -0.037 0.000 1.172 146 Y HN 0.555 nan 8.280 nan 0.000 0.478 147 F N 0.673 120.724 119.950 0.169 0.000 2.546 147 F HA 0.633 5.161 4.527 0.002 0.000 0.320 147 F C 0.781 176.641 175.800 0.099 0.000 1.076 147 F CA -1.462 56.607 58.000 0.116 0.000 0.928 147 F CB 1.704 40.760 39.000 0.093 0.000 1.189 147 F HN 0.581 nan 8.300 nan 0.000 0.465 148 G N 1.675 110.605 108.800 0.216 0.000 2.398 148 G HA2 0.124 4.085 3.960 0.002 0.000 0.246 148 G HA3 0.124 4.085 3.960 0.002 0.000 0.246 148 G C 0.507 175.494 174.900 0.145 0.000 1.289 148 G CA -0.363 44.821 45.100 0.140 0.000 0.869 148 G HN 0.780 nan 8.290 nan 0.000 0.543 149 K N 1.129 121.590 120.400 0.101 0.000 2.418 149 K HA 0.000 4.321 4.320 0.002 0.000 0.195 149 K C 2.288 178.924 176.600 0.061 0.000 1.035 149 K CA 0.256 56.582 56.287 0.065 0.000 1.003 149 K CB 0.123 32.646 32.500 0.038 0.000 0.793 149 K HN 0.588 nan 8.250 nan 0.000 0.494 150 K N 1.326 121.775 120.400 0.083 0.000 2.009 150 K HA -0.168 4.153 4.320 0.002 0.000 0.210 150 K C 0.614 177.281 176.600 0.111 0.000 1.049 150 K CA 1.541 57.889 56.287 0.102 0.000 0.929 150 K CB 0.014 32.569 32.500 0.092 0.000 0.714 150 K HN -0.074 nan 8.250 nan 0.000 0.440 151 D N 0.116 120.578 120.400 0.103 0.000 2.558 151 D HA 0.124 4.765 4.640 0.002 0.000 0.221 151 D C 0.422 176.725 176.300 0.005 0.000 1.143 151 D CA 0.021 54.078 54.000 0.094 0.000 1.010 151 D CB 0.954 41.851 40.800 0.163 0.000 1.068 151 D HN 0.325 nan 8.370 nan 0.000 0.511 152 A N 3.261 126.001 122.820 -0.132 0.000 1.972 152 A HA -0.230 4.091 4.320 0.002 0.000 0.219 152 A C 1.976 179.431 177.584 -0.215 0.000 1.169 152 A CA 1.566 53.444 52.037 -0.265 0.000 0.635 152 A CB -0.408 18.109 19.000 -0.805 0.000 0.810 152 A HN 0.602 nan 8.150 nan 0.000 0.446 153 Q N -0.549 119.093 119.800 -0.264 0.000 2.124 153 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 153 Q C 2.211 177.976 176.000 -0.393 0.000 0.977 153 Q CA 1.940 57.563 55.803 -0.300 0.000 0.850 153 Q CB -0.213 28.404 28.738 -0.201 0.000 0.901 153 Q HN 0.808 nan 8.270 nan 0.000 0.429 154 Q N -0.303 119.368 119.800 -0.216 0.000 2.083 154 Q HA -0.166 4.176 4.340 0.002 0.000 0.198 154 Q C 2.101 177.979 176.000 -0.204 0.000 0.969 154 Q CA 1.163 56.858 55.803 -0.181 0.000 0.838 154 Q CB -0.073 28.745 28.738 0.133 0.000 0.900 154 Q HN 0.470 nan 8.270 nan 0.000 0.436 155 L N 0.772 121.927 121.223 -0.113 0.000 2.046 155 L HA -0.112 4.229 4.340 0.002 0.000 0.208 155 L C 2.220 178.994 176.870 -0.160 0.000 1.077 155 L CA 2.222 56.997 54.840 -0.109 0.000 0.747 155 L CB -0.817 41.262 42.059 0.033 0.000 0.896 155 L HN 0.275 nan 8.230 nan 0.000 0.432 156 A N -0.581 122.136 122.820 -0.172 0.000 1.898 156 A HA -0.156 4.165 4.320 0.002 0.000 0.216 156 A C 2.289 179.681 177.584 -0.320 0.000 1.181 156 A CA 1.909 53.765 52.037 -0.301 0.000 0.620 156 A CB -0.786 17.948 19.000 -0.444 0.000 0.819 156 A HN 0.472 nan 8.150 nan 0.000 0.442 157 I N -0.555 119.796 120.570 -0.365 0.000 2.179 157 I HA -0.224 3.947 4.170 0.002 0.000 0.242 157 I C 2.390 178.316 176.117 -0.318 0.000 1.088 157 I CA 1.163 62.240 61.300 -0.372 0.000 1.357 157 I CB -0.247 37.449 38.000 -0.507 0.000 1.051 157 I HN 0.160 nan 8.210 nan 0.000 0.409 158 V N 0.730 120.441 119.914 -0.338 0.000 2.287 158 V HA -0.291 3.830 4.120 0.002 0.000 0.248 158 V C 2.341 178.279 176.094 -0.261 0.000 1.053 158 V CA 1.967 64.050 62.300 -0.361 0.000 1.027 158 V CB -0.643 30.804 31.823 -0.626 0.000 0.646 158 V HN 0.451 nan 8.190 nan 0.000 0.447 159 E N -0.432 119.627 120.200 -0.235 0.000 2.153 159 E HA -0.301 4.050 4.350 0.002 0.000 0.194 159 E C 2.226 178.731 176.600 -0.159 0.000 0.988 159 E CA 1.322 57.626 56.400 -0.159 0.000 0.811 159 E CB -0.131 29.488 29.700 -0.136 0.000 0.746 159 E HN 0.531 nan 8.360 nan 0.000 0.466 160 Q N 0.951 120.627 119.800 -0.206 0.000 2.119 160 Q HA -0.135 4.206 4.340 0.002 0.000 0.201 160 Q C 1.976 177.840 176.000 -0.228 0.000 0.972 160 Q CA 1.383 57.065 55.803 -0.203 0.000 0.847 160 Q CB -0.165 28.439 28.738 -0.225 0.000 0.903 160 Q HN 0.255 nan 8.270 nan 0.000 0.433 161 M N -0.893 118.537 119.600 -0.282 0.000 2.175 161 M HA -0.102 4.379 4.480 0.002 0.000 0.264 161 M C 1.567 177.727 176.300 -0.233 0.000 1.063 161 M CA 1.154 56.193 55.300 -0.435 0.000 1.119 161 M CB -0.025 32.303 32.600 -0.454 0.000 1.377 161 M HN 0.180 nan 8.290 nan 0.000 0.415 162 V N 1.181 121.076 119.914 -0.032 0.000 2.490 162 V HA -0.278 3.843 4.120 0.002 0.000 0.250 162 V C 2.429 178.562 176.094 0.066 0.000 1.061 162 V CA 2.031 64.415 62.300 0.140 0.000 1.064 162 V CB -0.816 31.059 31.823 0.087 0.000 0.670 162 V HN 0.540 nan 8.190 nan 0.000 0.461 163 K N -0.168 120.218 120.400 -0.024 0.000 2.021 163 K HA -0.162 4.159 4.320 0.002 0.000 0.205 163 K C 1.855 178.452 176.600 -0.006 0.000 1.047 163 K CA 1.636 57.909 56.287 -0.024 0.000 0.943 163 K CB -0.204 32.263 32.500 -0.055 0.000 0.725 163 K HN 0.377 nan 8.250 nan 0.000 0.439 164 D N 0.229 120.601 120.400 -0.046 0.000 2.144 164 D HA -0.149 4.492 4.640 0.002 0.000 0.199 164 D C 1.567 178.031 176.300 0.272 0.000 0.984 164 D CA 1.162 55.184 54.000 0.037 0.000 0.834 164 D CB -0.089 40.681 40.800 -0.051 0.000 0.955 164 D HN 0.336 nan 8.370 nan 0.000 0.465 165 F N -0.037 119.887 119.950 -0.044 0.000 2.776 165 F HA 0.090 4.618 4.527 0.001 0.000 0.300 165 F C 0.510 176.187 175.800 -0.204 0.000 1.116 165 F CA -0.454 57.467 58.000 -0.132 0.000 1.375 165 F CB 0.233 39.130 39.000 -0.172 0.000 1.109 165 F HN -0.180 nan 8.300 nan 0.000 0.585 166 N N 0.994 119.734 118.700 0.067 0.000 2.754 166 N HA -0.198 4.543 4.740 0.002 0.000 0.248 166 N C -0.553 174.946 175.510 -0.019 0.000 1.093 166 N CA 0.323 53.376 53.050 0.005 0.000 0.699 166 N CB -1.782 36.693 38.487 -0.020 0.000 1.016 166 N HN 0.364 nan 8.380 nan 0.000 0.552 167 H N 0.559 119.678 119.070 0.081 0.000 2.803 167 H HA 0.234 4.791 4.556 0.002 0.000 0.330 167 H C 0.855 176.156 175.328 -0.045 0.000 1.057 167 H CA 0.421 56.496 56.048 0.045 0.000 1.458 167 H CB 0.779 30.604 29.762 0.105 0.000 1.470 167 H HN 0.289 nan 8.280 nan 0.000 0.560 168 A N 5.407 128.263 122.820 0.060 0.000 3.063 168 A HA 0.362 4.683 4.320 0.002 0.000 0.263 168 A C -0.134 177.371 177.584 -0.132 0.000 1.736 168 A CA -0.353 51.658 52.037 -0.043 0.000 1.408 168 A CB -0.643 18.328 19.000 -0.048 0.000 1.108 168 A HN 0.323 nan 8.150 nan 0.000 0.621 169 V N 0.464 120.271 119.914 -0.179 0.000 2.709 169 V HA 0.330 4.451 4.120 0.002 0.000 0.308 169 V C -0.439 175.460 176.094 -0.324 0.000 1.062 169 V CA -0.771 61.323 62.300 -0.343 0.000 0.901 169 V CB 2.026 33.495 31.823 -0.589 0.000 1.003 169 V HN 0.687 nan 8.190 nan 0.000 0.425 170 E N 3.684 123.613 120.200 -0.451 0.000 2.167 170 E HA 0.423 4.774 4.350 0.002 0.000 0.284 170 E C -0.795 175.658 176.600 -0.245 0.000 1.016 170 E CA -0.395 55.773 56.400 -0.387 0.000 0.817 170 E CB 0.818 30.099 29.700 -0.699 0.000 1.080 170 E HN 0.430 nan 8.360 nan 0.000 0.397 171 I N 6.206 126.711 120.570 -0.109 0.000 2.301 171 I HA 0.181 4.352 4.170 0.002 0.000 0.292 171 I C -0.291 175.851 176.117 0.042 0.000 1.046 171 I CA -0.519 60.778 61.300 -0.005 0.000 1.282 171 I CB 0.164 38.165 38.000 0.002 0.000 1.409 171 I HN 0.501 nan 8.210 nan 0.000 0.484 172 I N 5.638 126.228 120.570 0.033 0.000 2.321 172 I HA 0.357 4.528 4.170 0.002 0.000 0.291 172 I C 0.812 177.061 176.117 0.221 0.000 0.998 172 I CA -0.316 61.045 61.300 0.103 0.000 1.227 172 I CB 1.462 39.494 38.000 0.053 0.000 1.368 172 I HN 0.510 nan 8.210 nan 0.000 0.466 173 G N 6.823 115.742 108.800 0.199 0.000 2.335 173 G HA2 0.583 4.544 3.960 0.002 0.000 0.314 173 G HA3 0.583 4.544 3.960 0.002 0.000 0.314 173 G C -0.616 174.386 174.900 0.171 0.000 1.129 173 G CA -0.259 44.961 45.100 0.200 0.000 0.912 173 G HN 0.338 nan 8.290 nan 0.000 0.443 174 I N 2.020 122.692 120.570 0.170 0.000 2.396 174 I HA 0.187 4.358 4.170 0.002 0.000 0.292 174 I C 0.272 176.432 176.117 0.071 0.000 0.999 174 I CA -0.821 60.545 61.300 0.111 0.000 1.310 174 I CB 1.506 39.556 38.000 0.084 0.000 1.404 174 I HN 0.368 nan 8.210 nan 0.000 0.496 175 D N 5.806 126.235 120.400 0.049 0.000 2.382 175 D HA 0.164 4.805 4.640 0.002 0.000 0.245 175 D C 0.362 176.678 176.300 0.027 0.000 1.120 175 D CA -0.075 53.945 54.000 0.034 0.000 0.890 175 D CB 0.990 41.804 40.800 0.023 0.000 1.201 175 D HN 0.473 nan 8.370 nan 0.000 0.433 176 I N -0.332 120.254 120.570 0.027 0.000 2.683 176 I HA 0.005 4.176 4.170 0.002 0.000 0.286 176 I C 0.551 176.674 176.117 0.010 0.000 1.175 176 I CA -0.816 60.497 61.300 0.022 0.000 1.429 176 I CB 0.473 38.488 38.000 0.025 0.000 1.371 176 I HN -0.000 nan 8.210 nan 0.000 0.569 177 V N 4.513 124.431 119.914 0.007 0.000 2.673 177 V HA 0.353 4.474 4.120 0.002 0.000 0.303 177 V C 0.372 176.461 176.094 -0.008 0.000 1.046 177 V CA -0.188 62.113 62.300 0.001 0.000 1.126 177 V CB 0.305 32.131 31.823 0.005 0.000 0.934 177 V HN 0.946 nan 8.190 nan 0.000 0.487 178 R N 2.132 122.626 120.500 -0.010 0.000 2.923 178 R HA 0.632 4.973 4.340 0.002 0.000 0.252 178 R C -0.707 175.581 176.300 -0.020 0.000 1.130 178 R CA -0.944 55.147 56.100 -0.016 0.000 1.043 178 R CB 1.350 31.643 30.300 -0.012 0.000 1.205 178 R HN 0.860 nan 8.270 nan 0.000 0.495 179 E N 0.099 120.283 120.200 -0.026 0.000 2.319 179 E HA 0.246 4.597 4.350 0.002 0.000 0.268 179 E C 0.515 177.102 176.600 -0.022 0.000 1.050 179 E CA 0.276 56.659 56.400 -0.029 0.000 0.878 179 E CB 1.471 31.147 29.700 -0.039 0.000 1.066 179 E HN 0.633 nan 8.360 nan 0.000 0.406 180 A N 3.142 125.950 122.820 -0.020 0.000 1.985 180 A HA -0.322 3.999 4.320 0.002 0.000 0.223 180 A C 1.392 178.969 177.584 -0.012 0.000 1.189 180 A CA 2.698 54.727 52.037 -0.014 0.000 0.658 180 A CB -0.992 17.999 19.000 -0.015 0.000 0.820 180 A HN 0.792 nan 8.150 nan 0.000 0.464 181 D N -3.936 116.454 120.400 -0.016 0.000 2.339 181 D HA 0.378 5.019 4.640 0.002 0.000 0.217 181 D C 1.053 177.347 176.300 -0.010 0.000 1.050 181 D CA 0.997 54.989 54.000 -0.013 0.000 0.856 181 D CB 0.041 40.829 40.800 -0.020 0.000 0.922 181 D HN 0.815 nan 8.370 nan 0.000 0.518 182 G N -0.267 108.525 108.800 -0.013 0.000 2.201 182 G HA2 -0.233 3.728 3.960 0.002 0.000 0.212 182 G HA3 -0.233 3.728 3.960 0.002 0.000 0.212 182 G C -0.041 174.849 174.900 -0.017 0.000 0.994 182 G CA -0.122 44.972 45.100 -0.011 0.000 0.644 182 G HN 0.373 nan 8.290 nan 0.000 0.508 183 L N 2.270 123.477 121.223 -0.027 0.000 2.453 183 L HA 0.691 5.032 4.340 0.002 0.000 0.272 183 L C 1.015 177.863 176.870 -0.036 0.000 1.182 183 L CA 0.398 55.216 54.840 -0.037 0.000 0.858 183 L CB 0.655 42.681 42.059 -0.056 0.000 1.120 183 L HN 0.867 nan 8.230 nan 0.000 0.474 184 A N 5.629 128.430 122.820 -0.033 0.000 2.454 184 A HA 0.194 4.516 4.320 0.002 0.000 0.260 184 A C 0.279 177.838 177.584 -0.042 0.000 1.106 184 A CA -0.359 51.661 52.037 -0.028 0.000 0.780 184 A CB -0.309 18.681 19.000 -0.016 0.000 1.044 184 A HN 0.746 nan 8.150 nan 0.000 0.498 185 K N 1.448 121.822 120.400 -0.043 0.000 2.451 185 K HA 0.273 4.594 4.320 0.002 0.000 0.280 185 K C 0.081 176.642 176.600 -0.066 0.000 1.020 185 K CA 0.534 56.785 56.287 -0.060 0.000 1.008 185 K CB 0.427 32.888 32.500 -0.065 0.000 0.917 185 K HN 0.689 nan 8.250 nan 0.000 0.478 186 S N 0.596 116.251 115.700 -0.074 0.000 2.537 186 S HA 0.107 4.578 4.470 0.002 0.000 0.271 186 S C 0.776 175.336 174.600 -0.068 0.000 1.148 186 S CA -0.488 57.675 58.200 -0.063 0.000 0.868 186 S CB 1.361 64.536 63.200 -0.042 0.000 1.115 186 S HN 0.613 nan 8.310 nan 0.000 0.461 187 S N 3.381 119.051 115.700 -0.051 0.000 2.419 187 S HA -0.138 4.333 4.470 0.002 0.000 0.233 187 S C 1.466 176.060 174.600 -0.011 0.000 1.016 187 S CA 1.021 59.196 58.200 -0.041 0.000 0.974 187 S CB -0.565 62.628 63.200 -0.012 0.000 0.786 187 S HN 0.850 nan 8.310 nan 0.000 0.492 188 R N 0.845 121.368 120.500 0.039 0.000 2.310 188 R HA 0.301 4.642 4.340 0.002 0.000 0.202 188 R C 1.337 177.661 176.300 0.039 0.000 0.933 188 R CA 0.336 56.525 56.100 0.148 0.000 1.054 188 R CB -0.535 29.853 30.300 0.147 0.000 0.985 188 R HN 0.222 nan 8.270 nan 0.000 0.489 189 N N 1.302 119.956 118.700 -0.077 0.000 2.223 189 N HA -0.133 4.608 4.740 0.002 0.000 0.185 189 N C 1.690 177.093 175.510 -0.179 0.000 1.016 189 N CA 1.105 54.077 53.050 -0.129 0.000 0.863 189 N CB -0.149 38.261 38.487 -0.129 0.000 0.983 189 N HN 0.110 nan 8.380 nan 0.000 0.429 190 V N 0.632 120.373 119.914 -0.289 0.000 2.828 190 V HA -0.201 3.920 4.120 0.002 0.000 0.260 190 V C 0.392 176.201 176.094 -0.475 0.000 1.101 190 V CA 1.380 63.431 62.300 -0.415 0.000 1.123 190 V CB -0.642 30.852 31.823 -0.548 0.000 0.704 190 V HN 0.306 nan 8.190 nan 0.000 0.493 191 Y N -0.189 120.081 120.300 -0.049 0.000 2.645 191 Y HA 0.445 4.996 4.550 0.002 0.000 0.307 191 Y C 0.393 176.273 175.900 -0.033 0.000 1.151 191 Y CA -0.390 57.692 58.100 -0.031 0.000 1.291 191 Y CB 0.059 38.508 38.460 -0.019 0.000 1.135 191 Y HN 0.143 nan 8.280 nan 0.000 0.523 192 L N 1.148 122.372 121.223 0.003 0.000 2.296 192 L HA 0.356 4.697 4.340 0.002 0.000 0.286 192 L C 0.551 177.424 176.870 0.005 0.000 1.023 192 L CA -0.919 53.909 54.840 -0.020 0.000 0.812 192 L CB 1.503 43.478 42.059 -0.139 0.000 1.223 192 L HN 0.173 nan 8.230 nan 0.000 0.421 193 T N -1.795 112.790 114.554 0.052 0.000 2.898 193 T HA 0.106 4.457 4.350 0.002 0.000 0.301 193 T C 1.009 175.727 174.700 0.031 0.000 1.049 193 T CA -0.586 61.542 62.100 0.046 0.000 1.095 193 T CB 1.133 70.041 68.868 0.067 0.000 0.976 193 T HN 0.661 nan 8.240 nan 0.000 0.539 194 E N 0.467 120.677 120.200 0.017 0.000 2.108 194 E HA -0.317 4.034 4.350 0.002 0.000 0.203 194 E C 2.121 178.735 176.600 0.025 0.000 1.022 194 E CA 1.799 58.205 56.400 0.010 0.000 0.823 194 E CB -0.130 29.574 29.700 0.006 0.000 0.744 194 E HN 0.811 nan 8.360 nan 0.000 0.456 195 Q N 0.593 120.419 119.800 0.043 0.000 2.050 195 Q HA -0.218 4.124 4.340 0.002 0.000 0.202 195 Q C 1.949 178.009 176.000 0.100 0.000 0.980 195 Q CA 1.401 57.240 55.803 0.060 0.000 0.840 195 Q CB 0.056 28.831 28.738 0.061 0.000 0.898 195 Q HN 0.346 nan 8.270 nan 0.000 0.424 196 E N -0.090 120.196 120.200 0.142 0.000 2.110 196 E HA -0.210 4.142 4.350 0.002 0.000 0.193 196 E C 2.176 178.856 176.600 0.132 0.000 0.988 196 E CA 0.415 56.981 56.400 0.277 0.000 0.804 196 E CB -0.090 29.816 29.700 0.344 0.000 0.745 196 E HN 0.139 nan 8.360 nan 0.000 0.458 197 R N 1.326 121.832 120.500 0.010 0.000 2.097 197 R HA -0.208 4.133 4.340 0.002 0.000 0.236 197 R C 2.084 178.358 176.300 -0.043 0.000 1.135 197 R CA 1.957 58.020 56.100 -0.062 0.000 0.934 197 R CB -0.479 29.790 30.300 -0.052 0.000 0.846 197 R HN 0.216 nan 8.270 nan 0.000 0.431 198 Q N -0.115 119.676 119.800 -0.016 0.000 2.172 198 Q HA -0.075 4.266 4.340 0.002 0.000 0.200 198 Q C 1.678 177.641 176.000 -0.061 0.000 0.964 198 Q CA 1.326 57.102 55.803 -0.046 0.000 0.855 198 Q CB -0.102 28.616 28.738 -0.034 0.000 0.918 198 Q HN 0.478 nan 8.270 nan 0.000 0.444 199 E N -0.343 119.894 120.200 0.061 0.000 2.515 199 E HA -0.062 4.289 4.350 0.002 0.000 0.201 199 E C 0.784 177.562 176.600 0.297 0.000 1.071 199 E CA 0.581 57.081 56.400 0.167 0.000 0.880 199 E CB 0.103 29.949 29.700 0.244 0.000 0.828 199 E HN 0.372 nan 8.360 nan 0.000 0.540 200 A N -0.383 122.540 122.820 0.172 0.000 2.324 200 A HA 0.133 4.454 4.320 0.002 0.000 0.220 200 A C 1.734 179.348 177.584 0.051 0.000 1.209 200 A CA -0.179 51.970 52.037 0.186 0.000 0.918 200 A CB 0.451 19.351 19.000 -0.167 0.000 0.959 200 A HN 0.171 nan 8.150 nan 0.000 0.507 201 V N 0.233 120.112 119.914 -0.058 0.000 3.383 201 V HA -0.198 3.923 4.120 0.002 0.000 0.272 201 V C 1.763 177.861 176.094 0.007 0.000 1.181 201 V CA 1.819 64.084 62.300 -0.060 0.000 1.171 201 V CB -1.670 30.095 31.823 -0.098 0.000 0.800 201 V HN 0.723 nan 8.190 nan 0.000 0.515 202 H N -1.051 118.093 119.070 0.123 0.000 2.502 202 H HA 0.014 4.571 4.556 0.002 0.000 0.283 202 H C 2.001 177.346 175.328 0.029 0.000 1.015 202 H CA 0.464 56.591 56.048 0.131 0.000 1.298 202 H CB 0.280 30.179 29.762 0.228 0.000 1.411 202 H HN 0.308 nan 8.280 nan 0.000 0.556 203 L N -0.010 121.304 121.223 0.151 0.000 2.072 203 L HA -0.126 4.215 4.340 0.002 0.000 0.205 203 L C 2.246 179.111 176.870 -0.008 0.000 1.079 203 L CA 1.307 56.181 54.840 0.057 0.000 0.752 203 L CB -0.400 41.703 42.059 0.073 0.000 0.906 203 L HN 0.100 nan 8.230 nan 0.000 0.436 204 S N -0.887 114.819 115.700 0.008 0.000 2.500 204 S HA -0.135 4.336 4.470 0.002 0.000 0.239 204 S C 1.798 176.381 174.600 -0.027 0.000 0.989 204 S CA 1.084 59.277 58.200 -0.012 0.000 0.951 204 S CB -0.138 63.059 63.200 -0.004 0.000 0.759 204 S HN 0.412 nan 8.310 nan 0.000 0.523 205 K N 0.621 121.001 120.400 -0.034 0.000 2.399 205 K HA 0.121 4.442 4.320 0.002 0.000 0.196 205 K C 1.939 178.348 176.600 -0.319 0.000 1.117 205 K CA 0.620 56.860 56.287 -0.079 0.000 0.965 205 K CB 0.180 32.722 32.500 0.069 0.000 0.983 205 K HN 0.343 nan 8.250 nan 0.000 0.531 206 S N 0.540 115.963 115.700 -0.463 0.000 2.603 206 S HA -0.020 4.451 4.470 0.002 0.000 0.229 206 S C 1.504 175.869 174.600 -0.391 0.000 0.972 206 S CA 0.587 58.325 58.200 -0.771 0.000 0.935 206 S CB -0.017 62.840 63.200 -0.571 0.000 0.769 206 S HN 0.051 nan 8.310 nan 0.000 0.536 207 L N 0.610 121.686 121.223 -0.245 0.000 2.453 207 L HA 0.399 4.740 4.340 0.002 0.000 0.190 207 L C 1.734 178.531 176.870 -0.121 0.000 1.093 207 L CA 0.764 55.510 54.840 -0.157 0.000 0.834 207 L CB -0.596 41.395 42.059 -0.113 0.000 1.090 207 L HN 0.409 nan 8.230 nan 0.000 0.489 208 L N -1.930 119.235 121.223 -0.096 0.000 2.549 208 L HA -0.012 4.329 4.340 0.002 0.000 0.229 208 L C 1.724 178.563 176.870 -0.050 0.000 1.158 208 L CA 1.424 56.230 54.840 -0.056 0.000 0.842 208 L CB -1.325 40.714 42.059 -0.032 0.000 0.952 208 L HN 0.162 nan 8.230 nan 0.000 0.452 209 L N -0.625 120.542 121.223 -0.094 0.000 2.616 209 L HA 0.492 4.833 4.340 0.002 0.000 0.229 209 L C 2.195 179.027 176.870 -0.063 0.000 1.110 209 L CA 0.906 55.705 54.840 -0.067 0.000 0.884 209 L CB -0.207 41.796 42.059 -0.092 0.000 1.115 209 L HN 0.224 nan 8.230 nan 0.000 0.481 210 A N -0.786 121.982 122.820 -0.087 0.000 2.147 210 A HA -0.026 4.295 4.320 0.002 0.000 0.211 210 A C 1.946 179.526 177.584 -0.006 0.000 1.160 210 A CA 0.683 52.685 52.037 -0.059 0.000 0.781 210 A CB -0.225 18.717 19.000 -0.097 0.000 0.842 210 A HN 0.625 nan 8.150 nan 0.000 0.475 211 Q N -1.113 118.685 119.800 -0.004 0.000 2.424 211 Q HA 0.341 4.682 4.340 0.002 0.000 0.204 211 Q C 1.701 177.759 176.000 0.098 0.000 0.933 211 Q CA 0.844 56.673 55.803 0.043 0.000 0.929 211 Q CB -0.271 28.471 28.738 0.007 0.000 1.037 211 Q HN 0.363 nan 8.270 nan 0.000 0.511 212 A N 1.719 124.573 122.820 0.057 0.000 1.930 212 A HA -0.045 4.276 4.320 0.002 0.000 0.217 212 A C 2.089 179.713 177.584 0.066 0.000 1.175 212 A CA 0.878 52.949 52.037 0.057 0.000 0.627 212 A CB -0.560 18.463 19.000 0.037 0.000 0.815 212 A HN 0.386 nan 8.150 nan 0.000 0.443 213 L N -2.094 119.171 121.223 0.070 0.000 1.976 213 L HA -0.222 4.119 4.340 0.002 0.000 0.209 213 L C 2.593 179.519 176.870 0.093 0.000 1.071 213 L CA 2.195 57.075 54.840 0.068 0.000 0.746 213 L CB -0.967 41.131 42.059 0.064 0.000 0.890 213 L HN 0.565 nan 8.230 nan 0.000 0.432 214 Y N 0.742 121.044 120.300 0.003 0.000 2.053 214 Y HA -0.369 4.182 4.550 0.002 0.000 0.277 214 Y C 2.943 178.850 175.900 0.012 0.000 1.159 214 Y CA 1.849 59.955 58.100 0.009 0.000 1.125 214 Y CB -0.413 38.054 38.460 0.011 0.000 0.969 214 Y HN 0.152 nan 8.280 nan 0.000 0.492 215 Q N 0.219 120.112 119.800 0.155 0.000 2.142 215 Q HA -0.247 4.094 4.340 0.002 0.000 0.213 215 Q C 0.275 176.250 176.000 -0.042 0.000 1.004 215 Q CA 2.288 58.125 55.803 0.058 0.000 0.883 215 Q CB -0.753 28.038 28.738 0.088 0.000 0.939 215 Q HN 0.840 nan 8.270 nan 0.000 0.413 216 D N -2.522 117.859 120.400 -0.031 0.000 3.018 216 D HA 0.429 5.070 4.640 0.002 0.000 0.331 216 D C 0.710 176.978 176.300 -0.053 0.000 1.334 216 D CA 0.357 54.332 54.000 -0.041 0.000 0.900 216 D CB 0.554 41.348 40.800 -0.011 0.000 1.059 216 D HN 0.229 nan 8.370 nan 0.000 0.498 217 G N 0.607 109.346 108.800 -0.101 0.000 3.597 217 G HA2 -0.279 3.682 3.960 0.002 0.000 0.202 217 G HA3 -0.279 3.682 3.960 0.002 0.000 0.202 217 G C 0.076 174.931 174.900 -0.075 0.000 1.702 217 G CA -0.359 44.690 45.100 -0.084 0.000 1.354 217 G HN 0.511 nan 8.290 nan 0.000 0.609 218 E N 1.883 122.066 120.200 -0.029 0.000 3.379 218 E HA 0.164 4.515 4.350 0.002 0.000 0.257 218 E C 0.839 177.452 176.600 0.022 0.000 0.882 218 E CA 1.040 57.445 56.400 0.007 0.000 0.962 218 E CB -0.107 29.613 29.700 0.034 0.000 0.900 218 E HN 0.518 nan 8.360 nan 0.000 0.560 219 R N 3.443 123.962 120.500 0.032 0.000 2.569 219 R HA 0.109 4.450 4.340 0.002 0.000 0.429 219 R C -0.665 175.675 176.300 0.067 0.000 0.994 219 R CA -0.206 55.933 56.100 0.065 0.000 1.089 219 R CB 0.614 30.928 30.300 0.024 0.000 1.420 219 R HN 0.496 nan 8.270 nan 0.000 0.615 220 Q N 0.510 120.345 119.800 0.057 0.000 2.330 220 Q HA 0.219 4.560 4.340 0.002 0.000 0.269 220 Q C 0.820 176.846 176.000 0.043 0.000 1.022 220 Q CA -0.260 55.572 55.803 0.048 0.000 0.796 220 Q CB 1.597 30.352 28.738 0.030 0.000 1.271 220 Q HN 0.233 nan 8.270 nan 0.000 0.450 221 S N 4.310 120.038 115.700 0.047 0.000 2.365 221 S HA -0.265 4.207 4.470 0.002 0.000 0.221 221 S C 1.233 175.833 174.600 0.000 0.000 1.037 221 S CA 1.610 59.825 58.200 0.026 0.000 1.060 221 S CB -0.273 62.948 63.200 0.036 0.000 0.974 221 S HN 0.762 nan 8.310 nan 0.000 0.427 222 K N 0.617 121.012 120.400 -0.008 0.000 2.211 222 K HA 0.002 4.323 4.320 0.002 0.000 0.204 222 K C 2.088 178.679 176.600 -0.016 0.000 1.047 222 K CA 1.293 57.565 56.287 -0.026 0.000 0.935 222 K CB -0.417 32.055 32.500 -0.047 0.000 0.728 222 K HN 0.349 nan 8.250 nan 0.000 0.452 223 V N 1.916 121.827 119.914 -0.004 0.000 2.379 223 V HA -0.154 3.967 4.120 0.002 0.000 0.243 223 V C 2.163 178.261 176.094 0.007 0.000 1.035 223 V CA 1.317 63.618 62.300 0.002 0.000 1.035 223 V CB -0.415 31.413 31.823 0.009 0.000 0.673 223 V HN 0.320 nan 8.190 nan 0.000 0.457 224 I N -1.419 119.159 120.570 0.013 0.000 2.361 224 I HA -0.181 3.990 4.170 0.002 0.000 0.251 224 I C 2.304 178.416 176.117 -0.008 0.000 1.133 224 I CA 1.729 63.037 61.300 0.014 0.000 1.413 224 I CB -0.557 37.463 38.000 0.032 0.000 1.073 224 I HN 0.167 nan 8.210 nan 0.000 0.424 225 I N 1.899 122.458 120.570 -0.018 0.000 2.094 225 I HA -0.241 3.930 4.170 0.002 0.000 0.234 225 I C 2.241 178.345 176.117 -0.022 0.000 1.063 225 I CA 1.825 63.105 61.300 -0.033 0.000 1.328 225 I CB -0.582 37.392 38.000 -0.045 0.000 1.058 225 I HN 0.152 nan 8.210 nan 0.000 0.400 226 D N 0.571 120.961 120.400 -0.015 0.000 2.191 226 D HA -0.268 4.373 4.640 0.002 0.000 0.195 226 D C 2.082 178.386 176.300 0.007 0.000 1.003 226 D CA 1.362 55.358 54.000 -0.006 0.000 0.867 226 D CB -0.296 40.500 40.800 -0.007 0.000 0.926 226 D HN 0.194 nan 8.370 nan 0.000 0.450 227 R N 0.472 120.978 120.500 0.010 0.000 2.159 227 R HA -0.084 4.257 4.340 0.002 0.000 0.237 227 R C 1.474 177.798 176.300 0.041 0.000 1.131 227 R CA 1.137 57.254 56.100 0.028 0.000 0.982 227 R CB -0.573 29.742 30.300 0.025 0.000 0.868 227 R HN 0.160 nan 8.270 nan 0.000 0.453 228 V N -0.066 119.853 119.914 0.007 0.000 2.341 228 V HA -0.107 4.014 4.120 0.002 0.000 0.240 228 V C 1.912 178.021 176.094 0.025 0.000 1.035 228 V CA 2.017 64.310 62.300 -0.012 0.000 1.033 228 V CB -0.591 31.193 31.823 -0.066 0.000 0.678 228 V HN 0.444 nan 8.190 nan 0.000 0.464 229 T N 0.099 114.658 114.554 0.009 0.000 2.760 229 T HA -0.279 4.072 4.350 0.002 0.000 0.269 229 T C 1.671 176.392 174.700 0.035 0.000 1.047 229 T CA 2.003 64.112 62.100 0.015 0.000 1.139 229 T CB -0.260 68.608 68.868 0.001 0.000 0.855 229 T HN 0.596 nan 8.240 nan 0.000 0.471 230 E N -0.453 119.775 120.200 0.046 0.000 2.051 230 E HA -0.054 4.297 4.350 0.002 0.000 0.189 230 E C 1.933 178.579 176.600 0.076 0.000 0.979 230 E CA 0.623 57.051 56.400 0.047 0.000 0.803 230 E CB -0.222 29.500 29.700 0.037 0.000 0.761 230 E HN 0.508 nan 8.360 nan 0.000 0.451 231 Y N 1.899 122.162 120.300 -0.062 0.000 2.128 231 Y HA -0.248 4.304 4.550 0.002 0.000 0.284 231 Y C 1.874 177.663 175.900 -0.184 0.000 1.154 231 Y CA 1.432 59.445 58.100 -0.145 0.000 1.149 231 Y CB -0.302 38.042 38.460 -0.194 0.000 0.976 231 Y HN -0.054 nan 8.280 nan 0.000 0.505 232 L N -0.146 121.202 121.223 0.209 0.000 1.961 232 L HA -0.236 4.105 4.340 0.002 0.000 0.210 232 L C 2.406 179.334 176.870 0.098 0.000 1.072 232 L CA 1.962 56.886 54.840 0.140 0.000 0.749 232 L CB -0.794 41.313 42.059 0.080 0.000 0.889 232 L HN 0.169 nan 8.230 nan 0.000 0.432 233 E N -0.462 119.775 120.200 0.061 0.000 2.273 233 E HA -0.255 4.096 4.350 0.002 0.000 0.198 233 E C 2.262 178.887 176.600 0.042 0.000 1.002 233 E CA 1.418 57.838 56.400 0.034 0.000 0.828 233 E CB -0.149 29.561 29.700 0.016 0.000 0.747 233 E HN 0.367 nan 8.360 nan 0.000 0.491 234 S N -0.090 115.656 115.700 0.077 0.000 2.387 234 S HA -0.121 4.350 4.470 0.002 0.000 0.226 234 S C 1.391 176.039 174.600 0.080 0.000 1.026 234 S CA 0.880 59.129 58.200 0.081 0.000 0.972 234 S CB 0.000 63.266 63.200 0.110 0.000 0.814 234 S HN 0.307 nan 8.310 nan 0.000 0.477 235 H N 0.596 119.575 119.070 -0.151 0.000 2.586 235 H HA 0.486 5.044 4.556 0.002 0.000 0.273 235 H C 0.383 175.753 175.328 0.069 0.000 0.997 235 H CA 0.181 56.148 56.048 -0.135 0.000 1.177 235 H CB 0.029 29.435 29.762 -0.592 0.000 1.471 235 H HN 0.582 nan 8.280 nan 0.000 0.538 236 I N -4.826 115.824 120.570 0.133 0.000 3.195 236 I HA 0.484 4.655 4.170 0.002 0.000 0.313 236 I C 0.379 176.484 176.117 -0.020 0.000 1.237 236 I CA -0.888 60.448 61.300 0.060 0.000 0.963 236 I CB 2.314 40.323 38.000 0.015 0.000 1.278 236 I HN -0.213 nan 8.210 nan 0.000 0.460 237 S N 0.594 116.247 115.700 -0.078 0.000 2.517 237 S HA 0.214 4.685 4.470 0.002 0.000 0.228 237 S C 0.467 174.995 174.600 -0.121 0.000 1.060 237 S CA 0.349 58.501 58.200 -0.079 0.000 0.937 237 S CB -0.241 62.921 63.200 -0.063 0.000 0.840 237 S HN 0.728 nan 8.310 nan 0.000 0.546 238 E N 2.487 122.554 120.200 -0.222 0.000 2.653 238 E HA -0.029 4.322 4.350 0.002 0.000 0.264 238 E C 0.154 176.657 176.600 -0.162 0.000 0.949 238 E CA 0.456 56.705 56.400 -0.251 0.000 0.953 238 E CB 0.070 29.451 29.700 -0.531 0.000 0.925 238 E HN 0.293 nan 8.360 nan 0.000 0.475 239 R N 3.023 123.464 120.500 -0.099 0.000 2.570 239 R HA 0.005 4.346 4.340 0.002 0.000 0.277 239 R C -0.156 176.119 176.300 -0.043 0.000 1.039 239 R CA -0.407 55.660 56.100 -0.054 0.000 1.065 239 R CB 0.352 30.634 30.300 -0.031 0.000 0.964 239 R HN 0.435 nan 8.270 nan 0.000 0.428 240 I N 5.191 125.747 120.570 -0.023 0.000 2.293 240 I HA -0.059 4.113 4.170 0.002 0.000 0.299 240 I C 1.583 177.705 176.117 0.008 0.000 1.153 240 I CA 0.568 61.866 61.300 -0.003 0.000 1.302 240 I CB 0.112 38.113 38.000 0.002 0.000 1.460 240 I HN 0.870 nan 8.210 nan 0.000 0.552 241 E N 5.046 125.257 120.200 0.019 0.000 2.130 241 E HA -0.183 4.168 4.350 0.002 0.000 0.196 241 E C 0.523 177.141 176.600 0.029 0.000 0.998 241 E CA 1.321 57.737 56.400 0.027 0.000 0.806 241 E CB 0.528 30.252 29.700 0.041 0.000 0.738 241 E HN 0.718 nan 8.360 nan 0.000 0.459 242 E N -1.466 118.752 120.200 0.029 0.000 2.400 242 E HA 0.268 4.619 4.350 0.002 0.000 0.285 242 E C -1.989 174.619 176.600 0.014 0.000 1.005 242 E CA -0.522 55.894 56.400 0.027 0.000 0.816 242 E CB 2.047 31.775 29.700 0.047 0.000 1.220 242 E HN -0.042 nan 8.360 nan 0.000 0.426 243 V N 2.316 122.227 119.914 -0.004 0.000 2.675 243 V HA 0.580 4.701 4.120 0.002 0.000 0.266 243 V C -0.522 175.538 176.094 -0.056 0.000 0.974 243 V CA -0.163 62.119 62.300 -0.030 0.000 0.890 243 V CB 0.960 32.764 31.823 -0.032 0.000 1.055 243 V HN 0.725 nan 8.190 nan 0.000 0.477 244 A N 3.863 126.644 122.820 -0.065 0.000 2.330 244 A HA 0.991 5.312 4.320 0.002 0.000 0.329 244 A C -0.984 176.469 177.584 -0.219 0.000 1.135 244 A CA -0.741 51.197 52.037 -0.165 0.000 0.817 244 A CB 2.171 21.086 19.000 -0.141 0.000 1.269 244 A HN 0.628 nan 8.150 nan 0.000 0.469 245 V N 1.557 121.246 119.914 -0.374 0.000 2.569 245 V HA 0.512 4.634 4.120 0.002 0.000 0.301 245 V C -1.585 174.329 176.094 -0.300 0.000 1.044 245 V CA -0.251 61.916 62.300 -0.222 0.000 0.874 245 V CB 1.132 32.887 31.823 -0.114 0.000 1.002 245 V HN 0.806 nan 8.190 nan 0.000 0.424 246 Y N 1.323 121.682 120.300 0.098 0.000 2.570 246 Y HA 0.644 5.195 4.550 0.001 0.000 0.345 246 Y C 0.745 176.750 175.900 0.175 0.000 1.014 246 Y CA -1.055 57.138 58.100 0.155 0.000 1.063 246 Y CB 1.820 40.421 38.460 0.234 0.000 1.272 246 Y HN 0.639 nan 8.280 nan 0.000 0.477 247 S N 0.383 116.269 115.700 0.309 0.000 2.603 247 S HA 0.499 4.970 4.470 0.002 0.000 0.268 247 S C -1.302 173.462 174.600 0.273 0.000 1.317 247 S CA -0.457 57.879 58.200 0.227 0.000 1.012 247 S CB 0.983 64.267 63.200 0.141 0.000 0.926 247 S HN 0.645 nan 8.310 nan 0.000 0.539 248 Y N 0.702 121.050 120.300 0.080 0.000 2.513 248 Y HA 0.458 5.009 4.550 0.002 0.000 0.340 248 Y C -2.787 173.115 175.900 0.003 0.000 1.055 248 Y CA -2.185 55.931 58.100 0.028 0.000 1.020 248 Y CB 2.252 40.735 38.460 0.039 0.000 1.301 248 Y HN 0.466 nan 8.280 nan 0.000 0.453 249 P HA -0.020 nan 4.420 nan 0.000 0.253 249 P C 0.372 177.348 177.300 -0.540 0.000 1.281 249 P CA 0.662 63.045 63.100 -1.194 0.000 0.792 249 P CB 0.380 31.505 31.700 -0.959 0.000 1.193 250 Q N -0.093 119.560 119.800 -0.245 0.000 2.230 250 Q HA -0.017 4.324 4.340 0.002 0.000 0.202 250 Q C 1.353 177.304 176.000 -0.082 0.000 0.963 250 Q CA 0.570 56.295 55.803 -0.130 0.000 0.866 250 Q CB -0.597 28.114 28.738 -0.044 0.000 0.931 250 Q HN 0.286 nan 8.270 nan 0.000 0.452 251 L N 0.273 121.484 121.223 -0.019 0.000 4.367 251 L HA -0.207 4.134 4.340 0.002 0.000 0.424 251 L C 0.142 177.101 176.870 0.148 0.000 1.152 251 L CA 0.365 55.225 54.840 0.034 0.000 0.974 251 L CB -2.019 39.954 42.059 -0.144 0.000 2.012 251 L HN 0.138 nan 8.230 nan 0.000 0.922 252 V N -2.609 117.422 119.914 0.195 0.000 2.966 252 V HA 0.631 4.752 4.120 0.002 0.000 0.317 252 V C 0.492 176.755 176.094 0.281 0.000 1.070 252 V CA -0.596 61.846 62.300 0.236 0.000 1.008 252 V CB 1.838 33.725 31.823 0.106 0.000 1.070 252 V HN 0.335 nan 8.190 nan 0.000 0.457 253 E N 2.379 122.701 120.200 0.204 0.000 2.249 253 E HA 0.631 4.982 4.350 0.002 0.000 0.280 253 E C -0.752 175.870 176.600 0.036 0.000 1.016 253 E CA -0.750 55.681 56.400 0.052 0.000 0.830 253 E CB 1.232 30.905 29.700 -0.044 0.000 1.081 253 E HN 0.853 nan 8.360 nan 0.000 0.395 254 Q N 2.056 121.877 119.800 0.035 0.000 2.295 254 Q HA 0.232 4.573 4.340 0.002 0.000 0.268 254 Q C -0.158 175.901 176.000 0.097 0.000 1.010 254 Q CA -0.815 54.995 55.803 0.011 0.000 0.856 254 Q CB 0.807 29.547 28.738 0.003 0.000 1.349 254 Q HN 0.744 nan 8.270 nan 0.000 0.412 255 H N 1.134 120.208 119.070 0.008 0.000 2.407 255 H HA -0.179 4.378 4.556 0.002 0.000 0.293 255 H C -0.350 174.985 175.328 0.012 0.000 1.122 255 H CA 1.863 57.914 56.048 0.005 0.000 1.232 255 H CB 0.390 30.156 29.762 0.007 0.000 1.361 255 H HN 0.602 nan 8.280 nan 0.000 0.498 256 E N 0.210 120.496 120.200 0.143 0.000 2.356 256 E HA 0.367 4.718 4.350 0.002 0.000 0.275 256 E C -0.735 175.914 176.600 0.081 0.000 0.904 256 E CA -0.572 55.885 56.400 0.095 0.000 0.757 256 E CB 2.734 32.483 29.700 0.082 0.000 1.232 256 E HN 0.210 nan 8.360 nan 0.000 0.442 257 I N -1.491 119.133 120.570 0.090 0.000 2.577 257 I HA 0.504 4.675 4.170 0.002 0.000 0.305 257 I C 0.059 176.237 176.117 0.103 0.000 0.986 257 I CA -0.425 60.938 61.300 0.106 0.000 1.189 257 I CB 1.764 39.851 38.000 0.145 0.000 1.355 257 I HN 0.379 nan 8.210 nan 0.000 0.476 258 T N 2.702 117.318 114.554 0.102 0.000 3.156 258 T HA 0.310 4.662 4.350 0.002 0.000 0.236 258 T C 0.886 175.659 174.700 0.123 0.000 0.978 258 T CA 0.546 62.700 62.100 0.089 0.000 1.240 258 T CB 0.024 68.930 68.868 0.063 0.000 0.951 258 T HN 0.868 nan 8.240 nan 0.000 0.420 259 G N 0.991 109.870 108.800 0.132 0.000 2.849 259 G HA2 0.532 4.493 3.960 0.002 0.000 0.174 259 G HA3 0.532 4.493 3.960 0.002 0.000 0.174 259 G C -0.575 174.447 174.900 0.203 0.000 1.370 259 G CA -0.821 44.375 45.100 0.159 0.000 1.040 259 G HN 0.303 nan 8.290 nan 0.000 0.582 260 R N -0.626 119.976 120.500 0.169 0.000 2.784 260 R HA 0.409 4.750 4.340 0.002 0.000 0.266 260 R C 0.218 176.581 176.300 0.105 0.000 1.044 260 R CA 0.329 56.480 56.100 0.086 0.000 1.151 260 R CB 0.318 30.696 30.300 0.130 0.000 1.037 260 R HN 0.566 nan 8.270 nan 0.000 0.478 261 I N -2.462 118.102 120.570 -0.010 0.000 3.108 261 I HA 0.590 4.761 4.170 0.002 0.000 0.312 261 I C -1.136 175.067 176.117 0.143 0.000 1.095 261 I CA -1.159 60.200 61.300 0.098 0.000 1.000 261 I CB 2.097 40.114 38.000 0.029 0.000 1.229 261 I HN 0.495 nan 8.210 nan 0.000 0.454 262 F N 3.894 123.889 119.950 0.074 0.000 2.507 262 F HA 0.695 5.223 4.527 0.002 0.000 0.328 262 F C -1.260 174.617 175.800 0.129 0.000 1.136 262 F CA -0.686 57.348 58.000 0.057 0.000 0.930 262 F CB 1.342 40.417 39.000 0.125 0.000 1.166 262 F HN 0.298 nan 8.300 nan 0.000 0.436 263 I N 5.308 125.558 120.570 -0.534 0.000 2.354 263 I HA 0.357 4.528 4.170 0.002 0.000 0.292 263 I C -0.594 175.122 176.117 -0.667 0.000 0.989 263 I CA -0.680 60.352 61.300 -0.446 0.000 1.188 263 I CB 1.898 39.750 38.000 -0.246 0.000 1.342 263 I HN 0.605 nan 8.210 nan 0.000 0.457 264 S N 7.275 122.717 115.700 -0.429 0.000 2.640 264 S HA 0.665 5.136 4.470 0.002 0.000 0.320 264 S C -0.729 173.813 174.600 -0.097 0.000 1.097 264 S CA -0.829 57.203 58.200 -0.280 0.000 1.092 264 S CB 0.717 63.836 63.200 -0.135 0.000 0.988 264 S HN 0.476 nan 8.310 nan 0.000 0.470 265 L N 2.571 123.749 121.223 -0.075 0.000 2.379 265 L HA 0.834 5.175 4.340 0.002 0.000 0.269 265 L C 0.204 177.087 176.870 0.021 0.000 1.084 265 L CA -0.854 53.972 54.840 -0.023 0.000 0.802 265 L CB 1.677 43.721 42.059 -0.024 0.000 1.175 265 L HN 0.914 nan 8.230 nan 0.000 0.448 266 A N 2.639 125.485 122.820 0.042 0.000 2.768 266 A HA 0.543 4.864 4.320 0.002 0.000 0.298 266 A C -1.045 176.590 177.584 0.085 0.000 1.159 266 A CA -0.376 51.701 52.037 0.068 0.000 0.783 266 A CB 0.751 19.788 19.000 0.061 0.000 1.333 266 A HN 0.319 nan 8.150 nan 0.000 0.412 267 V N 2.840 122.837 119.914 0.138 0.000 2.364 267 V HA 0.337 4.458 4.120 0.002 0.000 0.272 267 V C 0.370 176.606 176.094 0.237 0.000 1.036 267 V CA -0.698 61.702 62.300 0.166 0.000 0.880 267 V CB 1.455 33.445 31.823 0.278 0.000 0.991 267 V HN 0.653 nan 8.190 nan 0.000 0.460 268 K N 5.102 125.572 120.400 0.117 0.000 2.183 268 K HA 0.329 4.651 4.320 0.002 0.000 0.272 268 K C -0.484 176.188 176.600 0.120 0.000 1.113 268 K CA -0.142 56.225 56.287 0.134 0.000 0.949 268 K CB -0.162 32.375 32.500 0.061 0.000 1.365 268 K HN 0.410 nan 8.250 nan 0.000 0.420 269 F N 0.154 120.124 119.950 0.033 0.000 2.239 269 F HA 0.053 4.581 4.527 0.002 0.000 0.288 269 F C 2.279 178.096 175.800 0.029 0.000 1.225 269 F CA 0.007 58.029 58.000 0.036 0.000 1.162 269 F CB -0.164 38.863 39.000 0.044 0.000 1.484 269 F HN 0.433 nan 8.300 nan 0.000 0.512 270 S N 0.187 116.043 115.700 0.260 0.000 2.531 270 S HA -0.271 4.200 4.470 0.002 0.000 0.235 270 S C 1.613 176.277 174.600 0.106 0.000 1.061 270 S CA 1.782 60.068 58.200 0.143 0.000 1.250 270 S CB -0.378 62.907 63.200 0.141 0.000 1.183 270 S HN 0.455 nan 8.310 nan 0.000 0.413 271 K N 0.859 121.323 120.400 0.107 0.000 2.372 271 K HA 0.457 4.778 4.320 0.002 0.000 0.200 271 K C -0.478 176.133 176.600 0.017 0.000 1.022 271 K CA 0.014 56.322 56.287 0.034 0.000 1.125 271 K CB 0.613 33.118 32.500 0.009 0.000 0.855 271 K HN 0.365 nan 8.250 nan 0.000 0.524 272 A N 1.634 124.516 122.820 0.103 0.000 2.513 272 A HA 0.343 4.665 4.320 0.002 0.000 0.296 272 A C -1.312 176.358 177.584 0.143 0.000 1.052 272 A CA -0.980 51.114 52.037 0.095 0.000 0.714 272 A CB 0.926 20.012 19.000 0.144 0.000 1.279 272 A HN 0.281 nan 8.150 nan 0.000 0.397 273 R N 3.484 124.054 120.500 0.117 0.000 2.255 273 R HA 0.688 5.029 4.340 0.002 0.000 0.326 273 R C -1.313 175.054 176.300 0.111 0.000 0.986 273 R CA -0.476 55.718 56.100 0.156 0.000 0.847 273 R CB 0.460 30.828 30.300 0.114 0.000 1.111 273 R HN 0.578 nan 8.270 nan 0.000 0.452 274 L N 4.853 126.150 121.223 0.123 0.000 2.439 274 L HA 0.587 4.928 4.340 0.002 0.000 0.259 274 L C 0.570 177.486 176.870 0.078 0.000 1.129 274 L CA -1.122 53.748 54.840 0.051 0.000 0.803 274 L CB 1.009 43.049 42.059 -0.032 0.000 1.161 274 L HN 0.701 nan 8.230 nan 0.000 0.462 275 I N -2.359 118.240 120.570 0.049 0.000 3.074 275 I HA 0.804 4.975 4.170 0.002 0.000 0.310 275 I C -1.580 174.556 176.117 0.032 0.000 1.153 275 I CA -0.618 60.712 61.300 0.050 0.000 0.993 275 I CB 2.537 40.571 38.000 0.057 0.000 1.237 275 I HN 0.451 nan 8.210 nan 0.000 0.443 276 D N 1.291 121.704 120.400 0.020 0.000 2.694 276 D HA 0.558 5.199 4.640 0.002 0.000 0.260 276 D C -2.015 174.271 176.300 -0.024 0.000 1.250 276 D CA -0.139 53.864 54.000 0.005 0.000 0.763 276 D CB 2.163 42.960 40.800 -0.006 0.000 1.311 276 D HN 1.053 nan 8.370 nan 0.000 0.420 277 N N -0.307 118.378 118.700 -0.026 0.000 3.533 277 N HA 0.600 5.341 4.740 0.002 0.000 0.229 277 N C -1.471 174.023 175.510 -0.026 0.000 1.418 277 N CA -0.496 52.500 53.050 -0.090 0.000 0.880 277 N CB 0.535 38.945 38.487 -0.130 0.000 1.415 277 N HN 0.528 nan 8.380 nan 0.000 0.491 278 I N -3.780 116.751 120.570 -0.065 0.000 3.099 278 I HA 0.727 4.898 4.170 0.002 0.000 0.308 278 I C -1.439 174.684 176.117 0.011 0.000 1.405 278 I CA -1.352 59.946 61.300 -0.003 0.000 0.953 278 I CB 2.217 40.188 38.000 -0.048 0.000 1.324 278 I HN 0.642 nan 8.210 nan 0.000 0.495 279 I N 1.387 121.936 120.570 -0.035 0.000 2.533 279 I HA 0.774 4.945 4.170 0.002 0.000 0.290 279 I C -1.328 174.692 176.117 -0.161 0.000 1.056 279 I CA -0.853 60.376 61.300 -0.119 0.000 1.057 279 I CB 1.900 39.674 38.000 -0.376 0.000 1.240 279 I HN 0.574 nan 8.210 nan 0.000 0.423 280 I N 2.771 123.208 120.570 -0.222 0.000 2.730 280 I HA 1.073 5.244 4.170 0.002 0.000 0.298 280 I C 0.329 176.247 176.117 -0.332 0.000 1.089 280 I CA -0.406 60.743 61.300 -0.253 0.000 1.041 280 I CB 1.297 39.127 38.000 -0.283 0.000 1.235 280 I HN 1.030 nan 8.210 nan 0.000 0.423 281 G N 2.890 111.638 108.800 -0.086 0.000 2.249 281 G HA2 0.549 4.510 3.960 0.002 0.000 0.089 281 G HA3 0.549 4.510 3.960 0.002 0.000 0.089 281 G C -0.125 174.848 174.900 0.122 0.000 1.206 281 G CA 0.461 45.631 45.100 0.117 0.000 1.190 281 G HN 1.809 nan 8.290 nan 0.000 0.454 282 A N -1.910 120.983 122.820 0.121 0.000 2.407 282 A HA 0.446 4.767 4.320 0.002 0.000 0.191 282 A C 0.207 177.849 177.584 0.097 0.000 2.583 282 A CA 1.325 53.422 52.037 0.099 0.000 1.367 282 A CB -0.183 18.873 19.000 0.093 0.000 0.898 282 A HN 0.748 nan 8.150 nan 0.000 0.446 283 E N 0.000 120.266 120.200 0.109 0.000 2.725 283 E HA 0.000 4.351 4.350 0.002 0.000 0.291 283 E CA 0.000 56.453 56.400 0.088 0.000 0.976 283 E CB 0.000 29.747 29.700 0.077 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440