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 1ma1_1_C DATA FIRST_RESID 4 DATA SEQUENCE EKKFYELPEL PYPYDALEPH ISREQLTIHH QKHHQAYVDG ANALLRKLDE DATA SEQUENCE ARESDTDVDI KAALKELSFH VGGYVLHLFF WGNMGPADEC GGEPSGKLAE DATA SEQUENCE YIEKDFGSFE RFRKEFSQAA ISAEGSGWAV LTYCQRTDRL FIMQVEKHNV DATA SEQUENCE NVIPHFRILL VLDVWEHAYY IDYRNVRPDY VEAFWNIVNW KEVEKRFEDI DATA SEQUENCE L 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.567 176.600 -0.056 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 5 K N 1.155 121.514 120.400 -0.068 0.000 2.120 5 K HA 0.446 4.765 4.320 -0.002 0.000 0.245 5 K C 0.057 176.489 176.600 -0.281 0.000 1.024 5 K CA -0.308 55.855 56.287 -0.207 0.000 0.906 5 K CB 0.803 33.155 32.500 -0.246 0.000 1.051 5 K HN 0.407 nan 8.250 nan 0.000 0.491 6 K N 0.485 120.557 120.400 -0.546 0.000 2.508 6 K HA 0.524 4.842 4.320 -0.002 0.000 0.260 6 K C -1.464 174.684 176.600 -0.753 0.000 0.949 6 K CA -0.501 55.522 56.287 -0.440 0.000 0.834 6 K CB 1.038 33.382 32.500 -0.261 0.000 1.365 6 K HN 0.303 nan 8.250 nan 0.000 0.437 7 F N 0.683 120.516 119.950 -0.195 0.000 2.675 7 F HA 0.433 4.959 4.527 -0.002 0.000 0.324 7 F C -0.749 174.864 175.800 -0.312 0.000 1.106 7 F CA -0.687 57.172 58.000 -0.234 0.000 0.970 7 F CB 0.913 39.856 39.000 -0.094 0.000 1.385 7 F HN 0.348 nan 8.300 nan 0.000 0.489 8 Y N 0.930 121.287 120.300 0.094 0.000 2.304 8 Y HA 0.445 4.994 4.550 -0.002 0.000 0.327 8 Y C -0.117 175.774 175.900 -0.014 0.000 1.209 8 Y CA -0.257 57.779 58.100 -0.107 0.000 1.299 8 Y CB 0.681 38.960 38.460 -0.302 0.000 1.249 8 Y HN 0.389 nan 8.280 nan 0.000 0.519 9 E N 1.593 121.904 120.200 0.184 0.000 2.317 9 E HA 0.320 4.668 4.350 -0.002 0.000 0.270 9 E C -1.623 175.090 176.600 0.188 0.000 0.885 9 E CA -1.376 55.110 56.400 0.144 0.000 0.760 9 E CB 2.382 32.140 29.700 0.097 0.000 1.227 9 E HN 0.387 nan 8.360 nan 0.000 0.434 10 L N 4.822 126.077 121.223 0.053 0.000 2.562 10 L HA 0.145 4.484 4.340 -0.002 0.000 0.271 10 L C -2.114 174.784 176.870 0.046 0.000 1.167 10 L CA -0.778 54.024 54.840 -0.064 0.000 0.917 10 L CB -0.038 41.906 42.059 -0.192 0.000 1.187 10 L HN 0.330 nan 8.230 nan 0.000 0.482 11 P HA 0.101 nan 4.420 nan 0.000 0.275 11 P C -0.893 176.505 177.300 0.163 0.000 1.228 11 P CA -0.389 62.807 63.100 0.160 0.000 0.786 11 P CB 0.609 32.437 31.700 0.214 0.000 0.927 12 E N 1.249 121.477 120.200 0.048 0.000 2.398 12 E HA 0.107 4.456 4.350 -0.002 0.000 0.263 12 E C 0.108 176.555 176.600 -0.256 0.000 1.046 12 E CA -0.642 55.722 56.400 -0.061 0.000 0.908 12 E CB 0.325 29.971 29.700 -0.090 0.000 0.963 12 E HN 0.301 nan 8.360 nan 0.000 0.431 13 L N 3.259 124.143 121.223 -0.565 0.000 2.461 13 L HA 0.043 4.381 4.340 -0.002 0.000 0.272 13 L C -1.430 175.029 176.870 -0.684 0.000 1.197 13 L CA -1.123 53.227 54.840 -0.817 0.000 0.836 13 L CB -0.223 41.196 42.059 -1.066 0.000 1.105 13 L HN 0.405 nan 8.230 nan 0.000 0.477 14 P HA 0.005 nan 4.420 nan 0.000 0.242 14 P C -1.672 175.351 177.300 -0.461 0.000 1.197 14 P CA 0.736 63.472 63.100 -0.605 0.000 0.765 14 P CB 0.010 31.395 31.700 -0.525 0.000 0.936 15 Y N -4.830 115.345 120.300 -0.208 0.000 2.662 15 Y HA 0.502 5.050 4.550 -0.002 0.000 0.334 15 Y C -3.189 172.546 175.900 -0.276 0.000 1.185 15 Y CA -4.064 53.924 58.100 -0.187 0.000 1.074 15 Y CB -0.662 37.718 38.460 -0.134 0.000 1.330 15 Y HN -0.354 nan 8.280 nan 0.000 0.458 16 P HA 0.074 nan 4.420 nan 0.000 0.272 16 P C 0.021 177.302 177.300 -0.031 0.000 1.230 16 P CA 0.083 63.137 63.100 -0.077 0.000 0.788 16 P CB 0.993 32.684 31.700 -0.015 0.000 0.949 17 Y N 0.751 121.072 120.300 0.035 0.000 2.569 17 Y HA -0.144 4.405 4.550 -0.002 0.000 0.293 17 Y C 1.774 177.688 175.900 0.023 0.000 1.144 17 Y CA 1.675 59.790 58.100 0.024 0.000 1.321 17 Y CB -0.669 37.799 38.460 0.013 0.000 0.982 17 Y HN 0.403 nan 8.280 nan 0.000 0.558 18 D N -1.972 118.507 120.400 0.132 0.000 2.402 18 D HA 0.177 4.815 4.640 -0.002 0.000 0.216 18 D C 1.604 177.908 176.300 0.006 0.000 1.128 18 D CA 0.508 54.550 54.000 0.071 0.000 0.833 18 D CB -0.416 40.420 40.800 0.059 0.000 0.971 18 D HN 0.107 nan 8.370 nan 0.000 0.503 19 A N 0.327 123.122 122.820 -0.042 0.000 2.172 19 A HA 0.099 4.418 4.320 -0.002 0.000 0.216 19 A C 1.856 179.330 177.584 -0.183 0.000 1.154 19 A CA 0.584 52.540 52.037 -0.136 0.000 0.701 19 A CB -0.393 18.465 19.000 -0.236 0.000 0.789 19 A HN 0.359 nan 8.150 nan 0.000 0.465 20 L N -0.687 120.460 121.223 -0.126 0.000 2.858 20 L HA 0.179 4.518 4.340 -0.002 0.000 0.251 20 L C -0.011 176.888 176.870 0.048 0.000 1.149 20 L CA -0.306 54.492 54.840 -0.070 0.000 0.955 20 L CB 0.054 42.069 42.059 -0.073 0.000 1.289 20 L HN 0.314 nan 8.230 nan 0.000 0.542 21 E N 2.487 122.690 120.200 0.005 0.000 2.404 21 E HA 0.013 4.362 4.350 -0.002 0.000 0.261 21 E C -1.457 175.046 176.600 -0.162 0.000 1.074 21 E CA -1.184 55.193 56.400 -0.038 0.000 0.917 21 E CB 0.655 30.338 29.700 -0.027 0.000 0.965 21 E HN 0.002 nan 8.360 nan 0.000 0.433 22 P HA -0.033 nan 4.420 nan 0.000 0.255 22 P C 0.337 177.546 177.300 -0.152 0.000 1.248 22 P CA 0.721 63.680 63.100 -0.235 0.000 0.807 22 P CB 0.361 31.917 31.700 -0.241 0.000 1.150 23 H N 0.397 119.535 119.070 0.113 0.000 2.343 23 H HA 0.194 4.749 4.556 -0.002 0.000 0.303 23 H C 1.082 176.592 175.328 0.304 0.000 1.068 23 H CA 0.731 56.896 56.048 0.194 0.000 1.359 23 H CB 0.169 29.998 29.762 0.112 0.000 1.402 23 H HN 0.195 nan 8.280 nan 0.000 0.515 24 I N 2.148 122.931 120.570 0.355 0.000 2.389 24 I HA 0.085 4.253 4.170 -0.002 0.000 0.288 24 I C 0.341 176.591 176.117 0.222 0.000 0.999 24 I CA -0.655 60.862 61.300 0.362 0.000 1.129 24 I CB 1.821 40.072 38.000 0.418 0.000 1.288 24 I HN 0.082 nan 8.210 nan 0.000 0.444 25 S N 6.108 121.919 115.700 0.186 0.000 2.600 25 S HA 0.241 4.710 4.470 -0.002 0.000 0.265 25 S C 1.217 175.897 174.600 0.133 0.000 1.325 25 S CA -0.437 57.830 58.200 0.111 0.000 1.002 25 S CB 1.494 64.733 63.200 0.065 0.000 0.921 25 S HN 0.768 nan 8.310 nan 0.000 0.554 26 R N 0.617 121.175 120.500 0.098 0.000 2.081 26 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 26 R C 2.153 178.499 176.300 0.077 0.000 1.131 26 R CA 1.866 58.032 56.100 0.109 0.000 0.960 26 R CB -0.545 29.805 30.300 0.083 0.000 0.856 26 R HN 0.952 nan 8.270 nan 0.000 0.436 27 E N 0.061 120.296 120.200 0.058 0.000 2.051 27 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 27 E C 1.959 178.611 176.600 0.087 0.000 0.991 27 E CA 1.429 57.852 56.400 0.039 0.000 0.799 27 E CB 0.015 29.737 29.700 0.036 0.000 0.748 27 E HN 0.217 nan 8.360 nan 0.000 0.449 28 Q N 0.981 120.867 119.800 0.144 0.000 2.077 28 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 28 Q C 2.141 178.327 176.000 0.310 0.000 0.989 28 Q CA 1.504 57.445 55.803 0.229 0.000 0.853 28 Q CB -0.464 28.442 28.738 0.279 0.000 0.907 28 Q HN 0.389 nan 8.270 nan 0.000 0.418 29 L N -0.603 120.795 121.223 0.292 0.000 2.093 29 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 29 L C 1.902 178.914 176.870 0.236 0.000 1.085 29 L CA 1.711 56.755 54.840 0.340 0.000 0.755 29 L CB -0.403 41.844 42.059 0.314 0.000 0.904 29 L HN 0.340 nan 8.230 nan 0.000 0.435 30 T N -0.020 114.542 114.554 0.012 0.000 2.777 30 T HA -0.205 4.144 4.350 -0.002 0.000 0.266 30 T C 1.796 176.428 174.700 -0.113 0.000 1.040 30 T CA 1.694 63.564 62.100 -0.384 0.000 1.141 30 T CB -0.120 68.424 68.868 -0.540 0.000 0.868 30 T HN 0.384 nan 8.240 nan 0.000 0.444 31 I N -0.076 120.505 120.570 0.019 0.000 2.500 31 I HA -0.122 4.047 4.170 -0.002 0.000 0.252 31 I C 2.381 178.614 176.117 0.194 0.000 1.142 31 I CA 1.307 62.635 61.300 0.046 0.000 1.451 31 I CB -0.201 37.824 38.000 0.041 0.000 1.093 31 I HN 0.389 nan 8.210 nan 0.000 0.430 32 H N -0.121 119.110 119.070 0.269 0.000 2.319 32 H HA -0.292 4.263 4.556 -0.002 0.000 0.299 32 H C 2.332 177.946 175.328 0.477 0.000 1.092 32 H CA 2.127 58.440 56.048 0.443 0.000 1.302 32 H CB -0.137 30.022 29.762 0.661 0.000 1.373 32 H HN 0.480 nan 8.280 nan 0.000 0.497 33 H N -0.086 119.212 119.070 0.381 0.000 2.333 33 H HA -0.060 4.495 4.556 -0.002 0.000 0.302 33 H C 1.787 177.215 175.328 0.165 0.000 1.075 33 H CA 1.373 57.573 56.048 0.253 0.000 1.348 33 H CB 0.403 30.151 29.762 -0.022 0.000 1.393 33 H HN 0.537 nan 8.280 nan 0.000 0.509 34 Q N -0.461 119.318 119.800 -0.036 0.000 2.376 34 Q HA -0.003 4.335 4.340 -0.002 0.000 0.206 34 Q C 1.827 177.714 176.000 -0.189 0.000 0.921 34 Q CA 0.229 55.917 55.803 -0.192 0.000 0.911 34 Q CB 0.651 29.306 28.738 -0.138 0.000 1.032 34 Q HN 0.267 nan 8.270 nan 0.000 0.510 35 K N -0.199 120.083 120.400 -0.197 0.000 2.161 35 K HA 0.072 4.391 4.320 -0.002 0.000 0.205 35 K C 1.892 178.238 176.600 -0.424 0.000 1.035 35 K CA 0.899 56.983 56.287 -0.338 0.000 0.970 35 K CB -0.227 31.990 32.500 -0.470 0.000 0.866 35 K HN 0.219 nan 8.250 nan 0.000 0.461 36 H N -0.013 118.944 119.070 -0.188 0.000 2.294 36 H HA -0.010 4.545 4.556 -0.002 0.000 0.306 36 H C 2.193 177.207 175.328 -0.524 0.000 1.065 36 H CA 1.339 57.145 56.048 -0.404 0.000 1.343 36 H CB -0.391 29.041 29.762 -0.549 0.000 1.396 36 H HN 0.422 nan 8.280 nan 0.000 0.506 37 H N 0.608 119.542 119.070 -0.228 0.000 2.352 37 H HA -0.191 4.363 4.556 -0.002 0.000 0.299 37 H C 2.424 177.651 175.328 -0.168 0.000 1.097 37 H CA 1.362 57.291 56.048 -0.200 0.000 1.311 37 H CB 0.456 30.304 29.762 0.144 0.000 1.377 37 H HN 0.172 nan 8.280 nan 0.000 0.504 38 Q N 0.819 120.533 119.800 -0.143 0.000 2.096 38 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 38 Q C 2.322 178.205 176.000 -0.195 0.000 0.982 38 Q CA 1.821 57.508 55.803 -0.194 0.000 0.850 38 Q CB -0.479 28.135 28.738 -0.207 0.000 0.901 38 Q HN 0.543 nan 8.270 nan 0.000 0.422 39 A N -0.786 121.848 122.820 -0.310 0.000 1.972 39 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 39 A C 1.684 179.109 177.584 -0.265 0.000 1.169 39 A CA 1.533 53.384 52.037 -0.310 0.000 0.635 39 A CB -0.857 17.929 19.000 -0.357 0.000 0.810 39 A HN 0.548 nan 8.150 nan 0.000 0.446 40 Y N -0.453 119.887 120.300 0.067 0.000 2.263 40 Y HA -0.067 4.482 4.550 -0.002 0.000 0.292 40 Y C 2.554 178.441 175.900 -0.022 0.000 1.130 40 Y CA 0.431 58.589 58.100 0.095 0.000 1.179 40 Y CB -1.143 37.346 38.460 0.049 0.000 0.998 40 Y HN 0.067 nan 8.280 nan 0.000 0.532 41 V N 0.596 120.581 119.914 0.117 0.000 2.252 41 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 41 V C 1.935 178.021 176.094 -0.015 0.000 1.056 41 V CA 2.351 64.680 62.300 0.049 0.000 1.022 41 V CB -0.558 31.295 31.823 0.049 0.000 0.641 41 V HN 0.359 nan 8.190 nan 0.000 0.445 42 D N 0.232 120.588 120.400 -0.073 0.000 2.144 42 D HA -0.076 4.562 4.640 -0.002 0.000 0.200 42 D C 2.183 178.389 176.300 -0.157 0.000 0.978 42 D CA 1.508 55.450 54.000 -0.096 0.000 0.833 42 D CB -0.614 40.123 40.800 -0.104 0.000 0.961 42 D HN 0.481 nan 8.370 nan 0.000 0.470 43 G N 1.185 109.776 108.800 -0.348 0.000 2.459 43 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 43 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 43 G C 1.754 176.438 174.900 -0.360 0.000 1.183 43 G CA 1.483 46.115 45.100 -0.780 0.000 0.776 43 G HN 0.394 nan 8.290 nan 0.000 0.552 44 A N 0.994 123.712 122.820 -0.170 0.000 1.933 44 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 44 A C 2.304 180.000 177.584 0.187 0.000 1.175 44 A CA 1.921 53.999 52.037 0.068 0.000 0.628 44 A CB -0.429 18.518 19.000 -0.089 0.000 0.814 44 A HN 0.358 nan 8.150 nan 0.000 0.444 45 N N 0.480 119.284 118.700 0.175 0.000 2.142 45 N HA -0.091 4.647 4.740 -0.002 0.000 0.186 45 N C 1.936 177.527 175.510 0.135 0.000 1.023 45 N CA 1.541 54.731 53.050 0.233 0.000 0.852 45 N CB -0.631 37.917 38.487 0.102 0.000 0.998 45 N HN 0.449 nan 8.380 nan 0.000 0.424 46 A N 1.039 123.884 122.820 0.041 0.000 1.908 46 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 46 A C 2.221 179.857 177.584 0.085 0.000 1.181 46 A CA 1.114 53.170 52.037 0.031 0.000 0.627 46 A CB -0.656 18.346 19.000 0.004 0.000 0.818 46 A HN 0.245 nan 8.150 nan 0.000 0.445 47 L N -0.397 120.895 121.223 0.116 0.000 2.072 47 L HA 0.009 4.348 4.340 -0.002 0.000 0.205 47 L C 2.253 179.214 176.870 0.152 0.000 1.079 47 L CA 1.378 56.301 54.840 0.139 0.000 0.752 47 L CB -0.489 41.675 42.059 0.176 0.000 0.906 47 L HN 0.397 nan 8.230 nan 0.000 0.436 48 L N -0.749 120.591 121.223 0.195 0.000 2.012 48 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 48 L C 2.790 179.784 176.870 0.206 0.000 1.073 48 L CA 1.511 56.470 54.840 0.198 0.000 0.748 48 L CB -0.590 41.617 42.059 0.248 0.000 0.891 48 L HN 0.254 nan 8.230 nan 0.000 0.431 49 R N -0.004 120.648 120.500 0.253 0.000 2.081 49 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 49 R C 2.358 178.728 176.300 0.116 0.000 1.131 49 R CA 1.422 57.639 56.100 0.196 0.000 0.960 49 R CB -0.299 30.071 30.300 0.117 0.000 0.856 49 R HN 0.305 nan 8.270 nan 0.000 0.436 50 K N 1.163 121.622 120.400 0.098 0.000 2.044 50 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 50 K C 2.060 178.703 176.600 0.071 0.000 1.049 50 K CA 1.407 57.739 56.287 0.075 0.000 0.927 50 K CB -0.103 32.442 32.500 0.076 0.000 0.713 50 K HN 0.142 nan 8.250 nan 0.000 0.443 51 L N 0.785 122.055 121.223 0.080 0.000 2.093 51 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 51 L C 2.119 179.021 176.870 0.055 0.000 1.085 51 L CA 0.977 55.856 54.840 0.065 0.000 0.755 51 L CB -0.488 41.611 42.059 0.067 0.000 0.904 51 L HN 0.263 nan 8.230 nan 0.000 0.435 52 D N 0.194 120.633 120.400 0.064 0.000 2.097 52 D HA -0.210 4.429 4.640 -0.002 0.000 0.195 52 D C 2.036 178.366 176.300 0.049 0.000 0.989 52 D CA 1.219 55.252 54.000 0.054 0.000 0.827 52 D CB 0.005 40.851 40.800 0.076 0.000 0.966 52 D HN 0.354 nan 8.370 nan 0.000 0.456 53 E N 0.325 120.559 120.200 0.056 0.000 2.085 53 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 53 E C 2.043 178.664 176.600 0.035 0.000 0.994 53 E CA 1.015 57.441 56.400 0.044 0.000 0.801 53 E CB -0.005 29.721 29.700 0.044 0.000 0.743 53 E HN 0.177 nan 8.360 nan 0.000 0.453 54 A N 0.779 123.621 122.820 0.037 0.000 1.969 54 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 54 A C 1.999 179.599 177.584 0.026 0.000 1.169 54 A CA 1.181 53.237 52.037 0.031 0.000 0.635 54 A CB -0.252 18.769 19.000 0.034 0.000 0.810 54 A HN 0.088 nan 8.150 nan 0.000 0.445 55 R N -0.384 120.132 120.500 0.027 0.000 2.093 55 R HA -0.038 4.301 4.340 -0.002 0.000 0.224 55 R C 2.012 178.324 176.300 0.019 0.000 1.101 55 R CA 1.368 57.481 56.100 0.021 0.000 0.979 55 R CB -0.202 30.110 30.300 0.020 0.000 0.877 55 R HN 0.672 nan 8.270 nan 0.000 0.441 56 E N 0.272 120.484 120.200 0.021 0.000 2.106 56 E HA -0.120 4.228 4.350 -0.002 0.000 0.192 56 E C 1.541 178.151 176.600 0.017 0.000 0.984 56 E CA 1.528 57.940 56.400 0.019 0.000 0.806 56 E CB 0.048 29.761 29.700 0.022 0.000 0.750 56 E HN 0.272 nan 8.360 nan 0.000 0.458 57 S N 0.514 116.225 115.700 0.019 0.000 2.605 57 S HA 0.013 4.482 4.470 -0.002 0.000 0.217 57 S C 0.385 174.994 174.600 0.015 0.000 0.958 57 S CA 0.303 58.513 58.200 0.016 0.000 0.919 57 S CB 0.107 63.317 63.200 0.017 0.000 0.780 57 S HN 0.187 nan 8.310 nan 0.000 0.507 58 D N 1.699 122.108 120.400 0.016 0.000 2.701 58 D HA -0.162 4.476 4.640 -0.002 0.000 0.235 58 D C 0.178 176.487 176.300 0.015 0.000 1.155 58 D CA 1.381 55.390 54.000 0.015 0.000 0.649 58 D CB -1.505 39.303 40.800 0.012 0.000 1.050 58 D HN 0.745 nan 8.370 nan 0.000 0.425 59 T N -2.993 111.572 114.554 0.017 0.000 2.948 59 T HA 0.609 4.957 4.350 -0.002 0.000 0.285 59 T C 0.017 174.729 174.700 0.019 0.000 1.019 59 T CA -1.111 60.999 62.100 0.017 0.000 1.013 59 T CB 1.520 70.399 68.868 0.018 0.000 1.117 59 T HN -0.065 nan 8.240 nan 0.000 0.533 60 D N 0.723 121.135 120.400 0.019 0.000 2.304 60 D HA 0.480 5.119 4.640 -0.002 0.000 0.247 60 D C 0.258 176.573 176.300 0.024 0.000 1.089 60 D CA -0.311 53.701 54.000 0.020 0.000 0.910 60 D CB 1.250 42.061 40.800 0.018 0.000 1.199 60 D HN 0.690 nan 8.370 nan 0.000 0.426 61 V N -1.493 118.437 119.914 0.026 0.000 3.074 61 V HA 0.469 4.588 4.120 -0.002 0.000 0.314 61 V C -0.319 175.793 176.094 0.030 0.000 1.117 61 V CA -1.120 61.198 62.300 0.031 0.000 1.014 61 V CB 2.140 33.986 31.823 0.037 0.000 1.057 61 V HN 0.287 nan 8.190 nan 0.000 0.438 62 D N 1.738 122.157 120.400 0.031 0.000 2.416 62 D HA 0.196 4.834 4.640 -0.002 0.000 0.240 62 D C 1.110 177.432 176.300 0.037 0.000 1.250 62 D CA 0.105 54.124 54.000 0.031 0.000 0.967 62 D CB 0.565 41.382 40.800 0.029 0.000 1.059 62 D HN 0.731 nan 8.370 nan 0.000 0.512 63 I N 1.152 121.743 120.570 0.035 0.000 2.876 63 I HA 0.006 4.174 4.170 -0.002 0.000 0.264 63 I C 2.051 178.193 176.117 0.043 0.000 1.204 63 I CA 0.162 61.486 61.300 0.042 0.000 1.485 63 I CB 0.016 38.038 38.000 0.038 0.000 1.103 63 I HN 0.110 nan 8.210 nan 0.000 0.446 64 K N 2.153 122.575 120.400 0.035 0.000 1.991 64 K HA -0.199 4.120 4.320 -0.002 0.000 0.212 64 K C 2.277 178.900 176.600 0.039 0.000 1.049 64 K CA 2.021 58.328 56.287 0.033 0.000 0.932 64 K CB -0.345 32.170 32.500 0.024 0.000 0.717 64 K HN 0.447 nan 8.250 nan 0.000 0.441 65 A N 1.006 123.848 122.820 0.037 0.000 1.883 65 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 65 A C 2.376 179.997 177.584 0.062 0.000 1.186 65 A CA 2.181 54.242 52.037 0.041 0.000 0.624 65 A CB -1.018 18.005 19.000 0.037 0.000 0.822 65 A HN 0.562 nan 8.150 nan 0.000 0.444 66 A N -0.314 122.546 122.820 0.067 0.000 1.877 66 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 66 A C 2.182 179.827 177.584 0.101 0.000 1.186 66 A CA 1.610 53.699 52.037 0.088 0.000 0.620 66 A CB -0.631 18.416 19.000 0.078 0.000 0.822 66 A HN 0.482 nan 8.150 nan 0.000 0.443 67 L N -1.067 120.206 121.223 0.084 0.000 2.156 67 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 67 L C 2.551 179.479 176.870 0.097 0.000 1.095 67 L CA 1.288 56.181 54.840 0.088 0.000 0.770 67 L CB -0.479 41.622 42.059 0.069 0.000 0.914 67 L HN 0.375 nan 8.230 nan 0.000 0.439 68 K N 0.275 120.724 120.400 0.082 0.000 2.032 68 K HA -0.251 4.067 4.320 -0.002 0.000 0.209 68 K C 2.052 178.724 176.600 0.121 0.000 1.048 68 K CA 1.719 58.056 56.287 0.082 0.000 0.927 68 K CB -0.091 32.438 32.500 0.048 0.000 0.712 68 K HN 0.274 nan 8.250 nan 0.000 0.441 69 E N 0.828 121.104 120.200 0.126 0.000 2.072 69 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 69 E C 2.047 178.812 176.600 0.274 0.000 0.985 69 E CA 0.646 57.154 56.400 0.181 0.000 0.801 69 E CB 0.041 29.854 29.700 0.189 0.000 0.750 69 E HN 0.095 nan 8.360 nan 0.000 0.452 70 L N 0.886 122.245 121.223 0.226 0.000 2.046 70 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 70 L C 2.433 179.419 176.870 0.192 0.000 1.077 70 L CA 2.348 57.323 54.840 0.224 0.000 0.747 70 L CB -0.623 41.537 42.059 0.169 0.000 0.896 70 L HN 0.221 nan 8.230 nan 0.000 0.432 71 S N -1.406 114.394 115.700 0.166 0.000 2.402 71 S HA -0.223 4.245 4.470 -0.002 0.000 0.229 71 S C 2.066 176.750 174.600 0.141 0.000 1.021 71 S CA 0.979 59.257 58.200 0.129 0.000 0.974 71 S CB -1.200 62.068 63.200 0.113 0.000 0.800 71 S HN 0.469 nan 8.310 nan 0.000 0.484 72 F N 2.503 122.476 119.950 0.038 0.000 2.075 72 F HA -0.041 4.485 4.527 -0.002 0.000 0.297 72 F C 2.255 178.056 175.800 0.003 0.000 1.113 72 F CA 1.992 60.005 58.000 0.021 0.000 1.218 72 F CB -0.761 38.199 39.000 -0.067 0.000 0.984 72 F HN 0.278 nan 8.300 nan 0.000 0.472 73 H N -1.463 117.631 119.070 0.041 0.000 2.403 73 H HA -0.030 4.524 4.556 -0.002 0.000 0.298 73 H C 2.253 177.480 175.328 -0.169 0.000 1.059 73 H CA 1.346 57.355 56.048 -0.065 0.000 1.363 73 H CB -0.071 29.800 29.762 0.183 0.000 1.410 73 H HN 0.152 nan 8.280 nan 0.000 0.528 74 V N 0.029 119.944 119.914 0.001 0.000 2.453 74 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 74 V C 2.587 178.625 176.094 -0.093 0.000 1.048 74 V CA 1.681 63.925 62.300 -0.093 0.000 1.049 74 V CB -0.842 30.975 31.823 -0.010 0.000 0.672 74 V HN 0.623 nan 8.190 nan 0.000 0.457 75 G N 0.464 109.177 108.800 -0.144 0.000 2.446 75 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 75 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 75 G C 1.667 176.246 174.900 -0.535 0.000 1.168 75 G CA 1.036 45.989 45.100 -0.246 0.000 0.771 75 G HN 0.561 nan 8.290 nan 0.000 0.551 76 G N 0.045 108.288 108.800 -0.928 0.000 2.491 76 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 76 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 76 G C 1.645 176.217 174.900 -0.545 0.000 1.180 76 G CA 1.330 45.468 45.100 -1.603 0.000 0.774 76 G HN 0.467 nan 8.290 nan 0.000 0.562 77 Y N 1.148 121.272 120.300 -0.293 0.000 2.097 77 Y HA -0.176 4.372 4.550 -0.002 0.000 0.282 77 Y C 2.899 178.806 175.900 0.011 0.000 1.152 77 Y CA 2.070 60.168 58.100 -0.002 0.000 1.136 77 Y CB -0.466 37.891 38.460 -0.172 0.000 0.975 77 Y HN 0.043 nan 8.280 nan 0.000 0.498 78 V N 0.512 120.394 119.914 -0.053 0.000 2.295 78 V HA -0.316 3.802 4.120 -0.002 0.000 0.246 78 V C 2.469 178.456 176.094 -0.178 0.000 1.049 78 V CA 2.078 64.362 62.300 -0.027 0.000 1.024 78 V CB -0.772 31.067 31.823 0.026 0.000 0.648 78 V HN 0.461 nan 8.190 nan 0.000 0.447 79 L N -0.971 119.954 121.223 -0.497 0.000 2.056 79 L HA -0.168 4.170 4.340 -0.002 0.000 0.207 79 L C 2.547 179.007 176.870 -0.682 0.000 1.078 79 L CA 1.608 55.936 54.840 -0.853 0.000 0.749 79 L CB -0.703 40.267 42.059 -1.815 0.000 0.901 79 L HN 0.387 nan 8.230 nan 0.000 0.433 80 H N -0.979 117.713 119.070 -0.631 0.000 2.423 80 H HA -0.178 4.377 4.556 -0.002 0.000 0.297 80 H C 1.860 176.739 175.328 -0.749 0.000 1.075 80 H CA 1.400 56.998 56.048 -0.749 0.000 1.342 80 H CB 0.018 29.103 29.762 -1.128 0.000 1.395 80 H HN 0.100 nan 8.280 nan 0.000 0.530 81 L N -0.425 120.623 121.223 -0.291 0.000 1.994 81 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 81 L C 1.496 178.357 176.870 -0.015 0.000 1.071 81 L CA 1.633 56.439 54.840 -0.056 0.000 0.745 81 L CB -0.658 41.329 42.059 -0.120 0.000 0.892 81 L HN 0.115 nan 8.230 nan 0.000 0.431 82 F N -1.504 118.372 119.950 -0.124 0.000 2.293 82 F HA -0.157 4.369 4.527 -0.002 0.000 0.300 82 F C 2.198 178.016 175.800 0.029 0.000 1.086 82 F CA 1.203 59.183 58.000 -0.033 0.000 1.375 82 F CB -0.847 38.129 39.000 -0.040 0.000 1.045 82 F HN 0.148 nan 8.300 nan 0.000 0.516 83 F N -0.282 119.626 119.950 -0.070 0.000 2.051 83 F HA -0.195 4.331 4.527 -0.002 0.000 0.296 83 F C 1.980 177.793 175.800 0.021 0.000 1.122 83 F CA 1.380 59.319 58.000 -0.102 0.000 1.201 83 F CB -1.089 37.701 39.000 -0.350 0.000 0.978 83 F HN -0.017 nan 8.300 nan 0.000 0.472 84 W N 0.178 121.505 121.300 0.044 0.000 2.342 84 W HA -0.118 4.541 4.660 -0.003 0.000 0.297 84 W C 2.625 179.103 176.519 -0.068 0.000 1.213 84 W CA 0.615 57.911 57.345 -0.081 0.000 1.251 84 W CB -1.156 28.253 29.460 -0.085 0.000 1.136 84 W HN 0.177 nan 8.180 nan 0.000 0.526 85 G N 0.655 109.546 108.800 0.152 0.000 2.448 85 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.218 85 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.218 85 G C 0.969 175.901 174.900 0.055 0.000 1.135 85 G CA 0.939 46.070 45.100 0.050 0.000 0.784 85 G HN 0.497 nan 8.290 nan 0.000 0.543 86 N N -0.672 118.067 118.700 0.065 0.000 2.376 86 N HA 0.280 5.018 4.740 -0.002 0.000 0.249 86 N C 0.046 175.516 175.510 -0.066 0.000 1.140 86 N CA -0.192 52.865 53.050 0.012 0.000 0.870 86 N CB 0.208 38.727 38.487 0.054 0.000 1.124 86 N HN 0.215 nan 8.380 nan 0.000 0.505 87 M N 0.026 119.619 119.600 -0.010 0.000 2.690 87 M HA 0.620 5.099 4.480 -0.002 0.000 0.302 87 M C -0.095 176.221 176.300 0.027 0.000 1.234 87 M CA -0.788 54.465 55.300 -0.077 0.000 0.853 87 M CB 2.606 35.152 32.600 -0.089 0.000 1.748 87 M HN 0.162 nan 8.290 nan 0.000 0.469 88 G N 0.379 109.086 108.800 -0.155 0.000 2.488 88 G HA2 0.567 4.526 3.960 -0.002 0.000 0.301 88 G HA3 0.567 4.526 3.960 -0.002 0.000 0.301 88 G C -3.380 171.359 174.900 -0.268 0.000 1.339 88 G CA -0.969 43.999 45.100 -0.220 0.000 0.803 88 G HN 0.302 nan 8.290 nan 0.000 0.482 89 P HA 0.218 nan 4.420 nan 0.000 0.263 89 P C 0.887 178.145 177.300 -0.070 0.000 1.175 89 P CA 0.847 63.867 63.100 -0.134 0.000 0.761 89 P CB 1.015 32.667 31.700 -0.081 0.000 0.794 90 A N 4.117 126.930 122.820 -0.011 0.000 1.972 90 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 90 A C 1.537 179.130 177.584 0.014 0.000 1.169 90 A CA 1.805 53.852 52.037 0.018 0.000 0.635 90 A CB -0.932 18.180 19.000 0.186 0.000 0.810 90 A HN 0.675 nan 8.150 nan 0.000 0.446 91 D N -1.064 119.345 120.400 0.016 0.000 2.349 91 D HA -0.041 4.598 4.640 -0.002 0.000 0.224 91 D C 0.881 177.185 176.300 0.006 0.000 1.029 91 D CA 0.758 54.767 54.000 0.016 0.000 0.879 91 D CB -0.084 40.725 40.800 0.015 0.000 0.906 91 D HN 0.642 nan 8.370 nan 0.000 0.528 92 E N -0.646 119.552 120.200 -0.004 0.000 2.539 92 E HA 0.175 4.523 4.350 -0.002 0.000 0.215 92 E C 0.186 176.787 176.600 0.002 0.000 0.965 92 E CA -0.169 56.231 56.400 0.000 0.000 1.019 92 E CB 1.024 30.723 29.700 -0.001 0.000 1.059 92 E HN 0.204 nan 8.360 nan 0.000 0.496 93 C N -1.135 118.155 119.300 -0.015 0.000 3.327 93 C HA 0.842 5.300 4.460 -0.002 0.000 0.366 93 C C 1.096 176.078 174.990 -0.012 0.000 2.438 93 C CA -0.156 58.845 59.018 -0.028 0.000 1.438 93 C CB 0.776 28.452 27.740 -0.105 0.000 2.876 93 C HN 0.547 nan 8.230 nan 0.000 0.483 94 G N -0.067 108.707 108.800 -0.043 0.000 2.539 94 G HA2 0.360 4.319 3.960 -0.002 0.000 0.256 94 G HA3 0.360 4.319 3.960 -0.002 0.000 0.256 94 G C 0.570 175.608 174.900 0.229 0.000 1.233 94 G CA 0.394 45.522 45.100 0.047 0.000 0.936 94 G HN 2.819 nan 8.290 nan 0.000 0.571 95 G N -0.864 108.037 108.800 0.167 0.000 2.601 95 G HA2 0.293 4.252 3.960 -0.002 0.000 0.252 95 G HA3 0.293 4.252 3.960 -0.002 0.000 0.252 95 G C 0.036 174.952 174.900 0.025 0.000 1.294 95 G CA 1.499 46.644 45.100 0.076 0.000 0.912 95 G HN 2.233 nan 8.290 nan 0.000 0.574 96 E N 0.209 120.188 120.200 -0.368 0.000 2.339 96 E HA 0.728 5.077 4.350 -0.002 0.000 0.262 96 E C -2.640 173.354 176.600 -1.010 0.000 0.934 96 E CA -2.036 53.750 56.400 -1.023 0.000 0.802 96 E CB 2.536 31.227 29.700 -1.682 0.000 1.275 96 E HN 0.556 nan 8.360 nan 0.000 0.427 97 P HA 0.063 nan 4.420 nan 0.000 0.276 97 P C -0.570 176.462 177.300 -0.446 0.000 1.261 97 P CA -0.265 62.331 63.100 -0.841 0.000 0.800 97 P CB 1.117 32.239 31.700 -0.963 0.000 1.066 98 S N -2.155 113.409 115.700 -0.227 0.000 2.806 98 S HA 0.785 5.254 4.470 -0.002 0.000 0.306 98 S C 0.343 174.907 174.600 -0.059 0.000 1.167 98 S CA -0.030 58.085 58.200 -0.140 0.000 0.847 98 S CB 0.862 64.002 63.200 -0.099 0.000 1.216 98 S HN 0.929 nan 8.310 nan 0.000 0.532 99 G N 1.210 109.994 108.800 -0.025 0.000 2.598 99 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 99 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 99 G C 0.331 175.273 174.900 0.070 0.000 1.302 99 G CA 0.373 45.487 45.100 0.023 0.000 0.903 99 G HN 0.836 nan 8.290 nan 0.000 0.575 100 K N -0.635 119.848 120.400 0.138 0.000 2.063 100 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 100 K C 2.681 179.524 176.600 0.405 0.000 1.048 100 K CA 1.684 58.137 56.287 0.277 0.000 0.928 100 K CB -0.254 32.406 32.500 0.266 0.000 0.713 100 K HN 0.351 nan 8.250 nan 0.000 0.442 101 L N 1.324 122.729 121.223 0.304 0.000 2.013 101 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 101 L C 2.249 179.076 176.870 -0.072 0.000 1.073 101 L CA 2.012 56.841 54.840 -0.018 0.000 0.753 101 L CB -0.773 41.231 42.059 -0.093 0.000 0.890 101 L HN 0.160 nan 8.230 nan 0.000 0.432 102 A N -0.778 121.997 122.820 -0.074 0.000 1.908 102 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 102 A C 2.138 179.708 177.584 -0.024 0.000 1.181 102 A CA 2.005 53.975 52.037 -0.112 0.000 0.627 102 A CB -0.705 18.214 19.000 -0.135 0.000 0.818 102 A HN 0.656 nan 8.150 nan 0.000 0.445 103 E N -1.593 118.628 120.200 0.036 0.000 2.077 103 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 103 E C 1.859 178.462 176.600 0.006 0.000 0.989 103 E CA 1.490 57.900 56.400 0.017 0.000 0.800 103 E CB -0.322 29.388 29.700 0.016 0.000 0.746 103 E HN 0.797 nan 8.360 nan 0.000 0.452 104 Y N 0.771 121.086 120.300 0.025 0.000 2.242 104 Y HA -0.122 4.426 4.550 -0.003 0.000 0.291 104 Y C 2.151 178.075 175.900 0.040 0.000 1.137 104 Y CA 0.902 59.024 58.100 0.038 0.000 1.181 104 Y CB -0.041 38.431 38.460 0.020 0.000 0.989 104 Y HN 0.011 nan 8.280 nan 0.000 0.527 105 I N -0.355 120.290 120.570 0.123 0.000 2.286 105 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 105 I C 2.247 178.507 176.117 0.238 0.000 1.115 105 I CA 1.381 62.771 61.300 0.150 0.000 1.392 105 I CB -0.326 37.574 38.000 -0.167 0.000 1.065 105 I HN 0.311 nan 8.210 nan 0.000 0.418 106 E N 1.193 121.461 120.200 0.114 0.000 2.031 106 E HA -0.285 4.063 4.350 -0.002 0.000 0.193 106 E C 2.176 178.824 176.600 0.080 0.000 0.994 106 E CA 1.790 58.246 56.400 0.093 0.000 0.800 106 E CB -0.040 29.679 29.700 0.033 0.000 0.752 106 E HN 0.534 nan 8.360 nan 0.000 0.447 107 K N 0.304 120.720 120.400 0.027 0.000 2.167 107 K HA -0.094 4.224 4.320 -0.002 0.000 0.203 107 K C 1.340 177.935 176.600 -0.008 0.000 1.052 107 K CA 1.589 57.865 56.287 -0.017 0.000 0.956 107 K CB 0.202 32.641 32.500 -0.101 0.000 0.735 107 K HN -0.068 nan 8.250 nan 0.000 0.451 108 D N -0.149 120.255 120.400 0.007 0.000 2.240 108 D HA 0.005 4.644 4.640 -0.002 0.000 0.206 108 D C 1.054 177.149 176.300 -0.343 0.000 0.963 108 D CA 0.906 54.809 54.000 -0.161 0.000 0.863 108 D CB 0.134 40.809 40.800 -0.207 0.000 0.973 108 D HN 0.288 nan 8.370 nan 0.000 0.501 109 F N -0.825 119.187 119.950 0.102 0.000 2.724 109 F HA 0.300 4.826 4.527 -0.003 0.000 0.306 109 F C 1.960 177.805 175.800 0.074 0.000 1.100 109 F CA 0.272 58.339 58.000 0.113 0.000 1.255 109 F CB 1.015 40.115 39.000 0.166 0.000 1.072 109 F HN 0.027 nan 8.300 nan 0.000 0.589 110 G N 0.525 109.442 108.800 0.196 0.000 2.383 110 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.229 110 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.229 110 G C 0.338 175.309 174.900 0.118 0.000 1.089 110 G CA 0.259 45.433 45.100 0.123 0.000 0.640 110 G HN 0.760 nan 8.290 nan 0.000 0.510 111 S N -1.574 114.219 115.700 0.156 0.000 2.611 111 S HA 0.632 5.101 4.470 -0.002 0.000 0.268 111 S C 0.274 174.961 174.600 0.146 0.000 1.156 111 S CA 0.340 58.616 58.200 0.126 0.000 0.817 111 S CB 1.010 64.263 63.200 0.088 0.000 1.122 111 S HN 1.181 nan 8.310 nan 0.000 0.466 112 F N 1.757 121.698 119.950 -0.015 0.000 2.134 112 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 112 F C 2.123 177.902 175.800 -0.034 0.000 1.097 112 F CA 2.230 60.205 58.000 -0.043 0.000 1.264 112 F CB -0.468 38.457 39.000 -0.124 0.000 1.001 112 F HN 0.775 nan 8.300 nan 0.000 0.479 113 E N 0.176 120.358 120.200 -0.029 0.000 2.049 113 E HA -0.263 4.086 4.350 -0.002 0.000 0.198 113 E C 2.216 178.690 176.600 -0.210 0.000 1.007 113 E CA 1.663 57.972 56.400 -0.152 0.000 0.809 113 E CB -0.357 29.321 29.700 -0.037 0.000 0.749 113 E HN 0.198 nan 8.360 nan 0.000 0.450 114 R N -0.016 120.440 120.500 -0.074 0.000 2.083 114 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 114 R C 2.107 178.351 176.300 -0.093 0.000 1.137 114 R CA 1.537 57.630 56.100 -0.013 0.000 0.951 114 R CB -1.037 29.338 30.300 0.124 0.000 0.851 114 R HN 0.285 nan 8.270 nan 0.000 0.434 115 F N 1.246 120.979 119.950 -0.362 0.000 2.065 115 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 115 F C 2.363 177.829 175.800 -0.558 0.000 1.112 115 F CA 2.365 59.912 58.000 -0.755 0.000 1.212 115 F CB -0.621 37.792 39.000 -0.977 0.000 0.975 115 F HN 0.052 nan 8.300 nan 0.000 0.476 116 R N 0.554 120.440 120.500 -1.024 0.000 2.117 116 R HA -0.233 4.106 4.340 -0.002 0.000 0.243 116 R C 2.489 178.404 176.300 -0.642 0.000 1.143 116 R CA 2.036 57.383 56.100 -1.254 0.000 0.968 116 R CB -0.400 29.073 30.300 -1.378 0.000 0.863 116 R HN 0.425 nan 8.270 nan 0.000 0.444 117 K N 0.280 120.425 120.400 -0.424 0.000 2.044 117 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 117 K C 1.724 178.250 176.600 -0.123 0.000 1.049 117 K CA 1.309 57.472 56.287 -0.208 0.000 0.945 117 K CB 0.057 32.471 32.500 -0.144 0.000 0.724 117 K HN 0.231 nan 8.250 nan 0.000 0.440 118 E N -0.104 120.023 120.200 -0.123 0.000 2.058 118 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 118 E C 1.863 178.438 176.600 -0.042 0.000 0.997 118 E CA 1.341 57.723 56.400 -0.030 0.000 0.801 118 E CB -0.196 29.562 29.700 0.097 0.000 0.746 118 E HN 0.266 nan 8.360 nan 0.000 0.450 119 F N 1.443 121.204 119.950 -0.316 0.000 2.171 119 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 119 F C 2.417 178.194 175.800 -0.038 0.000 1.090 119 F CA 1.259 59.130 58.000 -0.215 0.000 1.293 119 F CB -0.020 38.708 39.000 -0.453 0.000 1.013 119 F HN -0.134 nan 8.300 nan 0.000 0.486 120 S N -0.169 115.605 115.700 0.124 0.000 2.368 120 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 120 S C 1.853 176.428 174.600 -0.042 0.000 1.029 120 S CA 1.287 59.553 58.200 0.110 0.000 0.988 120 S CB -0.343 62.967 63.200 0.183 0.000 0.838 120 S HN 0.515 nan 8.310 nan 0.000 0.462 121 Q N 0.892 120.658 119.800 -0.055 0.000 2.124 121 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 121 Q C 2.509 178.443 176.000 -0.110 0.000 0.977 121 Q CA 1.307 57.068 55.803 -0.069 0.000 0.850 121 Q CB -0.385 28.325 28.738 -0.046 0.000 0.901 121 Q HN 0.591 nan 8.270 nan 0.000 0.429 122 A N 1.332 124.058 122.820 -0.156 0.000 1.908 122 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 122 A C 2.298 179.735 177.584 -0.246 0.000 1.181 122 A CA 1.734 53.650 52.037 -0.202 0.000 0.627 122 A CB -0.727 18.106 19.000 -0.277 0.000 0.818 122 A HN 0.401 nan 8.150 nan 0.000 0.445 123 A N -0.102 122.530 122.820 -0.313 0.000 1.854 123 A HA -0.001 4.318 4.320 -0.002 0.000 0.214 123 A C 2.123 179.593 177.584 -0.190 0.000 1.192 123 A CA 1.404 53.271 52.037 -0.283 0.000 0.611 123 A CB -0.613 18.195 19.000 -0.319 0.000 0.832 123 A HN 0.468 nan 8.150 nan 0.000 0.442 124 I N 0.854 121.334 120.570 -0.150 0.000 2.226 124 I HA -0.225 3.943 4.170 -0.002 0.000 0.245 124 I C 2.553 178.606 176.117 -0.107 0.000 1.100 124 I CA 1.713 62.940 61.300 -0.121 0.000 1.374 124 I CB -0.229 37.718 38.000 -0.089 0.000 1.057 124 I HN 0.487 nan 8.210 nan 0.000 0.413 125 S N 0.808 116.446 115.700 -0.103 0.000 2.603 125 S HA 0.270 4.739 4.470 -0.002 0.000 0.220 125 S C 1.089 175.631 174.600 -0.097 0.000 0.967 125 S CA -0.155 57.993 58.200 -0.087 0.000 0.920 125 S CB -0.373 62.783 63.200 -0.074 0.000 0.773 125 S HN 0.251 nan 8.310 nan 0.000 0.529 126 A N 2.090 124.838 122.820 -0.120 0.000 2.548 126 A HA 0.212 4.531 4.320 -0.002 0.000 0.247 126 A C 0.236 177.739 177.584 -0.135 0.000 1.067 126 A CA -0.228 51.730 52.037 -0.132 0.000 0.757 126 A CB -0.121 18.783 19.000 -0.161 0.000 0.996 126 A HN 0.612 nan 8.150 nan 0.000 0.504 127 E N 2.388 122.510 120.200 -0.131 0.000 2.029 127 E HA 0.416 4.765 4.350 -0.002 0.000 0.276 127 E C 1.040 177.530 176.600 -0.184 0.000 1.163 127 E CA 0.616 56.937 56.400 -0.132 0.000 0.909 127 E CB 0.183 29.817 29.700 -0.110 0.000 1.046 127 E HN 1.234 nan 8.360 nan 0.000 0.406 128 G N 3.318 111.999 108.800 -0.199 0.000 2.553 128 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.242 128 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.242 128 G C -0.127 174.520 174.900 -0.422 0.000 1.277 128 G CA -0.449 44.480 45.100 -0.284 0.000 0.910 128 G HN 0.495 nan 8.290 nan 0.000 0.576 129 S N 0.849 116.145 115.700 -0.674 0.000 2.549 129 S HA 0.570 5.038 4.470 -0.002 0.000 0.286 129 S C 0.866 174.914 174.600 -0.921 0.000 1.314 129 S CA 1.123 58.601 58.200 -1.204 0.000 1.062 129 S CB 0.863 62.720 63.200 -2.237 0.000 0.865 129 S HN 2.255 nan 8.310 nan 0.000 0.498 130 G N 1.211 109.532 108.800 -0.798 0.000 2.336 130 G HA2 0.449 4.407 3.960 -0.002 0.000 0.286 130 G HA3 0.449 4.407 3.960 -0.002 0.000 0.286 130 G C -2.527 172.178 174.900 -0.326 0.000 1.269 130 G CA -0.954 43.979 45.100 -0.278 0.000 0.873 130 G HN 0.569 nan 8.290 nan 0.000 0.494 131 W N -0.370 120.867 121.300 -0.106 0.000 3.107 131 W HA 0.763 5.421 4.660 -0.002 0.000 0.331 131 W C 0.047 176.447 176.519 -0.199 0.000 1.204 131 W CA -0.359 56.901 57.345 -0.142 0.000 1.184 131 W CB 2.244 31.638 29.460 -0.109 0.000 1.421 131 W HN 0.953 nan 8.180 nan 0.000 0.544 132 A N 1.616 124.386 122.820 -0.084 0.000 2.292 132 A HA 0.870 5.189 4.320 -0.002 0.000 0.319 132 A C -1.341 176.246 177.584 0.006 0.000 1.206 132 A CA -0.639 51.224 52.037 -0.290 0.000 0.835 132 A CB 0.806 19.230 19.000 -0.961 0.000 1.164 132 A HN 0.495 nan 8.150 nan 0.000 0.505 133 V N 3.336 123.353 119.914 0.172 0.000 2.638 133 V HA 0.369 4.488 4.120 -0.002 0.000 0.306 133 V C -0.719 175.681 176.094 0.510 0.000 1.052 133 V CA -0.561 61.953 62.300 0.357 0.000 0.885 133 V CB 1.573 33.492 31.823 0.160 0.000 0.999 133 V HN 0.879 nan 8.190 nan 0.000 0.424 134 L N 4.226 125.790 121.223 0.569 0.000 2.312 134 L HA 0.851 5.189 4.340 -0.002 0.000 0.281 134 L C 0.172 177.251 176.870 0.349 0.000 1.070 134 L CA 1.233 56.368 54.840 0.493 0.000 0.805 134 L CB 1.611 43.909 42.059 0.400 0.000 1.174 134 L HN 0.919 nan 8.230 nan 0.000 0.434 135 T N 2.817 117.599 114.554 0.381 0.000 2.618 135 T HA 0.513 4.862 4.350 -0.002 0.000 0.293 135 T C -2.111 172.806 174.700 0.363 0.000 1.093 135 T CA -0.338 61.974 62.100 0.354 0.000 1.061 135 T CB 0.790 69.908 68.868 0.417 0.000 1.498 135 T HN 0.489 nan 8.240 nan 0.000 0.494 136 Y N 0.344 120.707 120.300 0.106 0.000 2.401 136 Y HA 0.568 5.117 4.550 -0.002 0.000 0.330 136 Y C -0.742 174.919 175.900 -0.398 0.000 1.071 136 Y CA -1.409 56.627 58.100 -0.107 0.000 1.049 136 Y CB 1.353 39.815 38.460 0.003 0.000 1.239 136 Y HN 0.820 nan 8.280 nan 0.000 0.437 137 C N 8.959 127.554 119.300 -1.175 0.000 2.135 137 C HA 0.200 4.659 4.460 -0.002 0.000 0.345 137 C C 1.456 175.655 174.990 -1.318 0.000 1.067 137 C CA -0.019 58.322 59.018 -1.130 0.000 1.517 137 C CB -1.582 25.717 27.740 -0.734 0.000 1.923 137 C HN 1.086 nan 8.230 nan 0.000 0.466 138 Q N 2.719 121.729 119.800 -1.317 0.000 2.160 138 Q HA -0.374 3.965 4.340 -0.002 0.000 0.219 138 Q C 1.814 177.633 176.000 -0.302 0.000 1.051 138 Q CA 2.278 57.750 55.803 -0.552 0.000 0.929 138 Q CB -0.563 28.008 28.738 -0.277 0.000 1.059 138 Q HN 0.730 nan 8.270 nan 0.000 0.428 139 R N 0.646 121.001 120.500 -0.243 0.000 2.082 139 R HA -0.093 4.245 4.340 -0.002 0.000 0.234 139 R C 2.458 178.719 176.300 -0.066 0.000 1.136 139 R CA 2.264 58.309 56.100 -0.091 0.000 0.935 139 R CB -0.667 29.624 30.300 -0.015 0.000 0.842 139 R HN 0.682 nan 8.270 nan 0.000 0.430 140 T N -3.005 111.495 114.554 -0.090 0.000 3.086 140 T HA 0.126 4.475 4.350 -0.002 0.000 0.250 140 T C 0.061 174.741 174.700 -0.033 0.000 1.074 140 T CA 0.452 62.538 62.100 -0.022 0.000 0.988 140 T CB 0.038 68.942 68.868 0.059 0.000 0.988 140 T HN 0.362 nan 8.240 nan 0.000 0.530 141 D N 1.021 121.344 120.400 -0.128 0.000 2.746 141 D HA -0.164 4.475 4.640 -0.002 0.000 0.236 141 D C -0.440 176.012 176.300 0.254 0.000 1.129 141 D CA 0.553 54.610 54.000 0.096 0.000 0.691 141 D CB -1.149 39.788 40.800 0.228 0.000 1.077 141 D HN 0.658 nan 8.370 nan 0.000 0.432 142 R N -0.038 120.420 120.500 -0.070 0.000 2.621 142 R HA 0.585 4.923 4.340 -0.002 0.000 0.292 142 R C -0.172 176.090 176.300 -0.062 0.000 0.969 142 R CA -1.107 55.005 56.100 0.020 0.000 0.887 142 R CB 1.266 31.552 30.300 -0.024 0.000 1.180 142 R HN 0.059 nan 8.270 nan 0.000 0.450 143 L N 3.419 124.773 121.223 0.219 0.000 2.455 143 L HA 0.248 4.587 4.340 -0.002 0.000 0.272 143 L C -0.314 176.777 176.870 0.368 0.000 1.174 143 L CA 0.652 55.648 54.840 0.260 0.000 0.869 143 L CB 0.125 42.401 42.059 0.362 0.000 1.130 143 L HN 0.430 nan 8.230 nan 0.000 0.474 144 F N 3.263 123.418 119.950 0.341 0.000 2.522 144 F HA 0.533 5.060 4.527 -0.001 0.000 0.324 144 F C 0.300 176.345 175.800 0.408 0.000 1.077 144 F CA -1.117 57.074 58.000 0.319 0.000 0.944 144 F CB 2.115 41.276 39.000 0.269 0.000 1.175 144 F HN 0.238 nan 8.300 nan 0.000 0.468 145 I N 3.737 124.663 120.570 0.594 0.000 2.392 145 I HA 0.377 4.546 4.170 -0.002 0.000 0.295 145 I C -0.428 175.850 176.117 0.268 0.000 0.985 145 I CA -0.692 60.892 61.300 0.473 0.000 1.221 145 I CB 1.743 40.026 38.000 0.471 0.000 1.366 145 I HN 0.465 nan 8.210 nan 0.000 0.467 146 M N 4.923 124.650 119.600 0.211 0.000 2.528 146 M HA 0.495 4.974 4.480 -0.002 0.000 0.321 146 M C -0.770 175.554 176.300 0.040 0.000 1.153 146 M CA -0.729 54.624 55.300 0.089 0.000 0.951 146 M CB 1.970 34.608 32.600 0.064 0.000 1.705 146 M HN 0.472 nan 8.290 nan 0.000 0.451 147 Q N 2.554 122.352 119.800 -0.003 0.000 2.430 147 Q HA 0.457 4.796 4.340 -0.002 0.000 0.245 147 Q C -1.646 174.353 176.000 -0.003 0.000 1.021 147 Q CA -0.522 55.264 55.803 -0.028 0.000 0.867 147 Q CB 1.259 29.961 28.738 -0.060 0.000 1.210 147 Q HN 0.767 nan 8.270 nan 0.000 0.487 148 V N 4.604 124.548 119.914 0.049 0.000 2.432 148 V HA 0.159 4.278 4.120 -0.002 0.000 0.271 148 V C 0.252 176.399 176.094 0.088 0.000 1.046 148 V CA -0.219 62.128 62.300 0.078 0.000 0.945 148 V CB 1.027 32.918 31.823 0.112 0.000 0.992 148 V HN 0.754 nan 8.190 nan 0.000 0.471 149 E N 3.899 124.110 120.200 0.019 0.000 2.319 149 E HA 0.364 4.712 4.350 -0.002 0.000 0.268 149 E C 0.262 176.863 176.600 0.002 0.000 1.050 149 E CA -0.534 55.838 56.400 -0.046 0.000 0.878 149 E CB 1.188 30.837 29.700 -0.085 0.000 1.066 149 E HN 0.603 nan 8.360 nan 0.000 0.406 150 K N 0.369 120.689 120.400 -0.134 0.000 1.888 150 K HA -0.281 4.038 4.320 -0.002 0.000 0.114 150 K C 0.807 177.557 176.600 0.251 0.000 1.252 150 K CA 1.952 58.220 56.287 -0.031 0.000 0.446 150 K CB -0.672 31.920 32.500 0.154 0.000 0.566 150 K HN 0.647 nan 8.250 nan 0.000 0.937 151 H N 0.505 119.803 119.070 0.379 0.000 2.784 151 H HA 0.169 4.724 4.556 -0.002 0.000 0.273 151 H C 0.303 175.606 175.328 -0.042 0.000 1.112 151 H CA 0.731 56.831 56.048 0.086 0.000 1.162 151 H CB 0.279 29.902 29.762 -0.232 0.000 1.586 151 H HN 0.578 nan 8.280 nan 0.000 0.548 152 N N -0.687 118.096 118.700 0.139 0.000 2.066 152 N HA -0.003 4.735 4.740 -0.002 0.000 0.223 152 N C -0.927 174.622 175.510 0.066 0.000 1.403 152 N CA 0.096 53.198 53.050 0.086 0.000 0.766 152 N CB 0.201 38.764 38.487 0.127 0.000 1.207 152 N HN -0.143 nan 8.380 nan 0.000 0.545 153 V N 1.751 121.698 119.914 0.055 0.000 2.555 153 V HA 0.450 4.568 4.120 -0.002 0.000 0.302 153 V C -0.075 176.019 176.094 0.001 0.000 1.038 153 V CA -0.649 61.664 62.300 0.021 0.000 0.887 153 V CB 1.414 33.243 31.823 0.009 0.000 0.991 153 V HN 0.296 nan 8.190 nan 0.000 0.434 154 N N 1.127 119.818 118.700 -0.015 0.000 2.756 154 N HA -0.146 4.593 4.740 -0.002 0.000 0.248 154 N C -0.575 174.916 175.510 -0.032 0.000 1.062 154 N CA 1.177 54.209 53.050 -0.030 0.000 0.696 154 N CB -0.758 37.708 38.487 -0.035 0.000 0.946 154 N HN 0.819 nan 8.380 nan 0.000 0.548 155 V N -1.026 118.870 119.914 -0.030 0.000 2.628 155 V HA 0.621 4.740 4.120 -0.002 0.000 0.306 155 V C 0.467 176.524 176.094 -0.061 0.000 1.045 155 V CA -0.996 61.281 62.300 -0.038 0.000 0.905 155 V CB 1.951 33.758 31.823 -0.027 0.000 0.997 155 V HN 0.168 nan 8.190 nan 0.000 0.436 156 I N 8.128 128.630 120.570 -0.113 0.000 2.379 156 I HA 0.331 4.499 4.170 -0.002 0.000 0.290 156 I C -1.829 174.249 176.117 -0.066 0.000 1.063 156 I CA -1.644 59.535 61.300 -0.201 0.000 1.351 156 I CB 1.228 38.888 38.000 -0.568 0.000 1.410 156 I HN 0.568 nan 8.210 nan 0.000 0.505 157 P HA -0.106 nan 4.420 nan 0.000 0.266 157 P C 0.437 177.921 177.300 0.306 0.000 1.195 157 P CA 0.579 63.752 63.100 0.122 0.000 0.768 157 P CB 0.585 32.344 31.700 0.098 0.000 0.838 158 H N -0.712 118.462 119.070 0.173 0.000 4.407 158 H HA -0.165 4.389 4.556 -0.002 0.000 0.114 158 H C -0.553 174.957 175.328 0.303 0.000 0.643 158 H CA 0.480 56.657 56.048 0.214 0.000 1.216 158 H CB -1.400 28.491 29.762 0.215 0.000 0.587 158 H HN 0.249 nan 8.280 nan 0.000 0.633 159 F N 3.376 123.360 119.950 0.057 0.000 2.429 159 F HA 0.354 4.881 4.527 -0.001 0.000 0.348 159 F C 1.344 177.130 175.800 -0.023 0.000 1.109 159 F CA 0.233 58.249 58.000 0.028 0.000 1.232 159 F CB 0.495 39.552 39.000 0.094 0.000 1.157 159 F HN -0.028 nan 8.300 nan 0.000 0.564 160 R N 3.377 123.937 120.500 0.100 0.000 2.573 160 R HA 0.558 4.897 4.340 -0.002 0.000 0.272 160 R C -0.681 175.642 176.300 0.039 0.000 1.009 160 R CA -0.943 55.172 56.100 0.025 0.000 1.059 160 R CB 1.497 31.806 30.300 0.015 0.000 1.112 160 R HN 0.534 nan 8.270 nan 0.000 0.517 161 I N 2.880 123.389 120.570 -0.101 0.000 2.371 161 I HA 0.051 4.220 4.170 -0.002 0.000 0.290 161 I C 1.267 177.439 176.117 0.091 0.000 1.028 161 I CA -0.050 61.161 61.300 -0.148 0.000 1.345 161 I CB 0.907 38.477 38.000 -0.716 0.000 1.407 161 I HN 0.456 nan 8.210 nan 0.000 0.501 162 L N 6.101 127.423 121.223 0.164 0.000 2.435 162 L HA 0.380 4.719 4.340 -0.002 0.000 0.195 162 L C 0.235 177.245 176.870 0.233 0.000 1.072 162 L CA 0.445 55.417 54.840 0.219 0.000 0.833 162 L CB 0.483 42.650 42.059 0.179 0.000 1.081 162 L HN 0.444 nan 8.230 nan 0.000 0.485 163 L N 0.245 121.605 121.223 0.227 0.000 2.445 163 L HA 0.631 4.969 4.340 -0.002 0.000 0.262 163 L C -1.812 175.248 176.870 0.316 0.000 0.974 163 L CA -0.407 54.569 54.840 0.227 0.000 0.822 163 L CB 2.969 45.111 42.059 0.138 0.000 1.339 163 L HN -0.281 nan 8.230 nan 0.000 0.409 164 V N 4.556 124.685 119.914 0.360 0.000 2.733 164 V HA 0.484 4.603 4.120 -0.002 0.000 0.306 164 V C -1.217 175.139 176.094 0.436 0.000 1.084 164 V CA -0.554 61.984 62.300 0.397 0.000 0.905 164 V CB 2.508 34.498 31.823 0.278 0.000 1.010 164 V HN 0.540 nan 8.190 nan 0.000 0.424 165 L N 4.615 125.985 121.223 0.244 0.000 2.406 165 L HA 0.649 4.988 4.340 -0.002 0.000 0.270 165 L C -0.602 175.997 176.870 -0.452 0.000 0.982 165 L CA -0.124 54.589 54.840 -0.211 0.000 0.843 165 L CB 1.526 43.264 42.059 -0.535 0.000 1.225 165 L HN 0.675 nan 8.230 nan 0.000 0.412 166 D N 3.252 122.940 120.400 -1.187 0.000 2.390 166 D HA 0.149 4.788 4.640 -0.002 0.000 0.249 166 D C 0.128 176.003 176.300 -0.710 0.000 1.144 166 D CA 0.454 53.460 54.000 -1.657 0.000 0.880 166 D CB 1.676 41.243 40.800 -2.055 0.000 1.182 166 D HN 0.380 nan 8.370 nan 0.000 0.451 167 V N 4.765 124.300 119.914 -0.632 0.000 3.329 167 V HA 0.160 4.278 4.120 -0.002 0.000 0.317 167 V C -0.452 175.536 176.094 -0.177 0.000 1.495 167 V CA -0.629 61.532 62.300 -0.232 0.000 1.105 167 V CB -0.425 31.270 31.823 -0.214 0.000 0.985 167 V HN 0.511 nan 8.190 nan 0.000 0.475 168 W N 1.465 122.372 121.300 -0.655 0.000 2.477 168 W HA 0.000 4.659 4.660 -0.002 0.000 0.339 168 W C 1.609 177.687 176.519 -0.734 0.000 1.195 168 W CA 0.759 57.675 57.345 -0.715 0.000 1.324 168 W CB 0.247 29.057 29.460 -1.083 0.000 1.170 168 W HN 0.306 nan 8.180 nan 0.000 0.570 169 E N 0.671 120.551 120.200 -0.533 0.000 2.153 169 E HA -0.270 4.078 4.350 -0.002 0.000 0.194 169 E C 1.943 178.104 176.600 -0.731 0.000 0.988 169 E CA 1.559 57.451 56.400 -0.847 0.000 0.811 169 E CB -0.299 29.090 29.700 -0.519 0.000 0.746 169 E HN 0.702 nan 8.360 nan 0.000 0.466 170 H N -0.792 118.025 119.070 -0.421 0.000 2.518 170 H HA 0.130 4.685 4.556 -0.002 0.000 0.289 170 H C 1.748 176.804 175.328 -0.453 0.000 1.051 170 H CA 0.606 56.405 56.048 -0.415 0.000 1.280 170 H CB 0.028 29.371 29.762 -0.699 0.000 1.380 170 H HN 0.106 nan 8.280 nan 0.000 0.566 171 A N 0.854 123.472 122.820 -0.338 0.000 2.169 171 A HA -0.027 4.292 4.320 -0.002 0.000 0.212 171 A C 1.281 178.836 177.584 -0.049 0.000 1.153 171 A CA 0.753 52.672 52.037 -0.197 0.000 0.756 171 A CB -0.466 18.450 19.000 -0.140 0.000 0.813 171 A HN 0.773 nan 8.150 nan 0.000 0.471 172 Y N -7.587 112.597 120.300 -0.194 0.000 2.710 172 Y HA 0.337 4.886 4.550 -0.002 0.000 0.278 172 Y C 1.266 177.230 175.900 0.107 0.000 1.014 172 Y CA -0.695 57.329 58.100 -0.126 0.000 1.227 172 Y CB -0.360 37.664 38.460 -0.726 0.000 1.408 172 Y HN -0.001 nan 8.280 nan 0.000 0.580 173 Y N 1.566 121.735 120.300 -0.218 0.000 2.352 173 Y HA -0.044 4.504 4.550 -0.002 0.000 0.292 173 Y C 2.005 177.936 175.900 0.052 0.000 1.136 173 Y CA 1.834 59.886 58.100 -0.079 0.000 1.227 173 Y CB -0.046 38.295 38.460 -0.199 0.000 0.991 173 Y HN 0.228 nan 8.280 nan 0.000 0.545 174 I N -0.501 120.168 120.570 0.164 0.000 2.202 174 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 174 I C 1.605 177.740 176.117 0.030 0.000 1.091 174 I CA 1.556 62.921 61.300 0.108 0.000 1.368 174 I CB -0.256 37.815 38.000 0.118 0.000 1.058 174 I HN 0.123 nan 8.210 nan 0.000 0.410 175 D N -0.433 119.988 120.400 0.035 0.000 2.213 175 D HA -0.083 4.556 4.640 -0.002 0.000 0.205 175 D C 1.234 177.289 176.300 -0.409 0.000 0.961 175 D CA 1.446 55.319 54.000 -0.211 0.000 0.853 175 D CB 0.128 40.761 40.800 -0.279 0.000 0.967 175 D HN 0.397 nan 8.370 nan 0.000 0.496 176 Y N -0.344 120.005 120.300 0.081 0.000 2.563 176 Y HA 0.235 4.784 4.550 -0.002 0.000 0.250 176 Y C 1.065 176.906 175.900 -0.098 0.000 1.126 176 Y CA -0.601 57.527 58.100 0.046 0.000 1.231 176 Y CB 0.664 39.200 38.460 0.127 0.000 1.288 176 Y HN -0.325 nan 8.280 nan 0.000 0.537 177 R N 1.020 121.398 120.500 -0.203 0.000 3.772 177 R HA -0.322 4.017 4.340 -0.002 0.000 0.480 177 R C 1.208 177.050 176.300 -0.764 0.000 0.241 177 R CA 1.804 57.401 56.100 -0.839 0.000 1.508 177 R CB -1.665 28.372 30.300 -0.437 0.000 0.956 177 R HN 0.563 nan 8.270 nan 0.000 0.583 178 N N 1.742 120.207 118.700 -0.391 0.000 2.515 178 N HA -0.035 4.704 4.740 -0.002 0.000 0.185 178 N C 0.630 176.190 175.510 0.083 0.000 1.109 178 N CA 0.844 53.899 53.050 0.008 0.000 0.903 178 N CB 0.111 38.642 38.487 0.073 0.000 0.969 178 N HN 0.222 nan 8.380 nan 0.000 0.450 179 V N 2.394 122.333 119.914 0.042 0.000 2.056 179 V HA 0.143 4.261 4.120 -0.002 0.000 0.267 179 V C 1.878 177.907 176.094 -0.109 0.000 1.535 179 V CA -0.335 61.973 62.300 0.012 0.000 1.475 179 V CB -0.398 31.463 31.823 0.063 0.000 1.441 179 V HN 0.274 nan 8.190 nan 0.000 0.500 180 R N 3.349 123.707 120.500 -0.236 0.000 2.117 180 R HA -0.155 4.183 4.340 -0.002 0.000 0.243 180 R C -0.662 175.436 176.300 -0.337 0.000 1.143 180 R CA 1.837 57.589 56.100 -0.581 0.000 0.968 180 R CB -0.664 29.342 30.300 -0.490 0.000 0.863 180 R HN 0.466 nan 8.270 nan 0.000 0.444 181 P HA -0.101 nan 4.420 nan 0.000 0.218 181 P C 0.304 177.530 177.300 -0.122 0.000 1.149 181 P CA 1.296 64.326 63.100 -0.117 0.000 0.817 181 P CB -0.009 31.655 31.700 -0.060 0.000 0.785 182 D N -2.031 118.283 120.400 -0.144 0.000 2.117 182 D HA -0.173 4.465 4.640 -0.002 0.000 0.198 182 D C 1.843 177.870 176.300 -0.454 0.000 0.982 182 D CA 1.051 54.961 54.000 -0.150 0.000 0.828 182 D CB -0.956 39.868 40.800 0.039 0.000 0.967 182 D HN 0.226 nan 8.370 nan 0.000 0.464 183 Y N 1.384 121.112 120.300 -0.953 0.000 2.145 183 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 183 Y C 2.170 177.830 175.900 -0.400 0.000 1.145 183 Y CA 1.317 58.801 58.100 -1.027 0.000 1.148 183 Y CB -0.323 37.600 38.460 -0.894 0.000 0.981 183 Y HN -0.211 nan 8.280 nan 0.000 0.507 184 V N 0.773 120.451 119.914 -0.394 0.000 2.392 184 V HA -0.284 3.834 4.120 -0.002 0.000 0.249 184 V C 2.345 178.377 176.094 -0.102 0.000 1.059 184 V CA 2.242 64.360 62.300 -0.304 0.000 1.051 184 V CB -0.741 31.008 31.823 -0.124 0.000 0.658 184 V HN 0.413 nan 8.190 nan 0.000 0.455 185 E N 0.859 121.051 120.200 -0.013 0.000 2.072 185 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 185 E C 2.158 178.831 176.600 0.120 0.000 0.985 185 E CA 1.637 58.135 56.400 0.164 0.000 0.801 185 E CB -0.570 29.190 29.700 0.101 0.000 0.750 185 E HN 0.492 nan 8.360 nan 0.000 0.452 186 A N -0.004 122.807 122.820 -0.014 0.000 1.978 186 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 186 A C 2.167 179.678 177.584 -0.122 0.000 1.170 186 A CA 1.429 53.481 52.037 0.024 0.000 0.636 186 A CB -1.013 18.080 19.000 0.155 0.000 0.810 186 A HN 0.475 nan 8.150 nan 0.000 0.448 187 F N -0.737 118.980 119.950 -0.389 0.000 2.216 187 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 187 F C 1.695 177.226 175.800 -0.449 0.000 1.085 187 F CA 1.248 58.942 58.000 -0.510 0.000 1.326 187 F CB -0.514 38.047 39.000 -0.733 0.000 1.027 187 F HN 0.396 nan 8.300 nan 0.000 0.497 188 W N 0.896 122.039 121.300 -0.262 0.000 2.611 188 W HA -0.082 4.576 4.660 -0.003 0.000 0.251 188 W C 1.995 178.341 176.519 -0.288 0.000 1.265 188 W CA 0.589 57.777 57.345 -0.261 0.000 1.295 188 W CB -0.563 28.904 29.460 0.013 0.000 1.129 188 W HN -0.024 nan 8.180 nan 0.000 0.630 189 N N 0.767 119.329 118.700 -0.229 0.000 2.409 189 N HA -0.031 4.708 4.740 -0.002 0.000 0.179 189 N C 1.340 176.618 175.510 -0.388 0.000 1.032 189 N CA 1.462 54.297 53.050 -0.358 0.000 0.898 189 N CB -0.105 37.881 38.487 -0.834 0.000 0.971 189 N HN 0.364 nan 8.380 nan 0.000 0.441 190 I N -2.816 117.463 120.570 -0.484 0.000 4.147 190 I HA 0.247 4.416 4.170 -0.002 0.000 0.329 190 I C -0.201 175.595 176.117 -0.536 0.000 1.424 190 I CA -0.319 60.735 61.300 -0.410 0.000 1.127 190 I CB 0.187 38.006 38.000 -0.302 0.000 1.128 190 I HN -0.366 nan 8.210 nan 0.000 0.417 191 V N 3.174 122.619 119.914 -0.782 0.000 2.557 191 V HA -0.036 4.083 4.120 -0.002 0.000 0.301 191 V C 0.615 176.325 176.094 -0.640 0.000 1.026 191 V CA 0.330 62.079 62.300 -0.918 0.000 1.137 191 V CB -0.034 31.045 31.823 -1.241 0.000 0.917 191 V HN 0.434 nan 8.190 nan 0.000 0.484 192 N N 4.152 122.578 118.700 -0.458 0.000 2.602 192 N HA 0.140 4.879 4.740 -0.002 0.000 0.238 192 N C 0.487 175.893 175.510 -0.173 0.000 1.084 192 N CA -0.226 52.688 53.050 -0.228 0.000 0.952 192 N CB 0.222 38.655 38.487 -0.091 0.000 1.244 192 N HN 0.733 nan 8.380 nan 0.000 0.512 193 W N 2.535 123.836 121.300 0.002 0.000 2.425 193 W HA -0.034 4.624 4.660 -0.002 0.000 0.277 193 W C 1.894 178.425 176.519 0.019 0.000 1.231 193 W CA -0.170 57.185 57.345 0.016 0.000 1.248 193 W CB 0.359 29.817 29.460 -0.002 0.000 1.117 193 W HN 0.342 nan 8.180 nan 0.000 0.568 194 K N 0.551 121.079 120.400 0.213 0.000 2.044 194 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 194 K C 1.633 178.305 176.600 0.120 0.000 1.049 194 K CA 1.849 58.218 56.287 0.137 0.000 0.927 194 K CB -0.935 31.616 32.500 0.084 0.000 0.713 194 K HN 0.150 nan 8.250 nan 0.000 0.443 195 E N 1.165 121.421 120.200 0.092 0.000 2.077 195 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 195 E C 1.972 178.643 176.600 0.119 0.000 0.989 195 E CA 1.057 57.503 56.400 0.076 0.000 0.800 195 E CB -0.182 29.542 29.700 0.041 0.000 0.746 195 E HN 0.029 nan 8.360 nan 0.000 0.452 196 V N 0.924 120.931 119.914 0.154 0.000 2.295 196 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 196 V C 2.215 178.453 176.094 0.240 0.000 1.049 196 V CA 2.180 64.607 62.300 0.211 0.000 1.024 196 V CB -0.649 31.338 31.823 0.273 0.000 0.648 196 V HN 0.289 nan 8.190 nan 0.000 0.447 197 E N 0.141 120.490 120.200 0.249 0.000 2.086 197 E HA -0.319 4.030 4.350 -0.002 0.000 0.200 197 E C 2.299 179.005 176.600 0.177 0.000 1.012 197 E CA 1.918 58.448 56.400 0.216 0.000 0.812 197 E CB -0.220 29.581 29.700 0.169 0.000 0.743 197 E HN 0.547 nan 8.360 nan 0.000 0.453 198 K N 0.910 121.388 120.400 0.130 0.000 2.002 198 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 198 K C 2.174 178.828 176.600 0.090 0.000 1.048 198 K CA 1.375 57.712 56.287 0.084 0.000 0.930 198 K CB -0.004 32.532 32.500 0.061 0.000 0.714 198 K HN -0.035 nan 8.250 nan 0.000 0.438 199 R N -0.465 120.113 120.500 0.130 0.000 2.103 199 R HA -0.185 4.153 4.340 -0.002 0.000 0.242 199 R C 2.292 178.690 176.300 0.164 0.000 1.142 199 R CA 1.833 58.026 56.100 0.155 0.000 0.960 199 R CB -0.479 29.951 30.300 0.217 0.000 0.858 199 R HN 0.266 nan 8.270 nan 0.000 0.439 200 F N 2.112 122.056 119.950 -0.009 0.000 2.325 200 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 200 F C 1.785 177.492 175.800 -0.155 0.000 1.090 200 F CA 1.206 59.142 58.000 -0.106 0.000 1.392 200 F CB -0.001 38.926 39.000 -0.122 0.000 1.053 200 F HN -0.031 nan 8.300 nan 0.000 0.521 201 E N -0.449 119.658 120.200 -0.154 0.000 2.208 201 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 201 E C 1.032 177.502 176.600 -0.216 0.000 0.988 201 E CA 1.049 57.294 56.400 -0.259 0.000 0.828 201 E CB -0.274 29.361 29.700 -0.107 0.000 0.763 201 E HN 0.464 nan 8.360 nan 0.000 0.478 202 D N 0.875 121.204 120.400 -0.119 0.000 2.336 202 D HA -0.008 4.630 4.640 -0.002 0.000 0.229 202 D C 1.483 177.727 176.300 -0.095 0.000 1.061 202 D CA 0.453 54.406 54.000 -0.079 0.000 0.875 202 D CB 0.156 40.946 40.800 -0.018 0.000 0.904 202 D HN 0.402 nan 8.370 nan 0.000 0.525 203 I N -4.561 115.903 120.570 -0.176 0.000 3.994 203 I HA 0.357 4.526 4.170 -0.002 0.000 0.323 203 I C 0.780 176.723 176.117 -0.291 0.000 1.501 203 I CA -0.577 60.628 61.300 -0.157 0.000 1.112 203 I CB -0.123 37.840 38.000 -0.063 0.000 1.254 203 I HN -0.162 nan 8.210 nan 0.000 0.495 204 L N 0.000 120.975 121.223 -0.414 0.000 2.949 204 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 204 L CA 0.000 54.568 54.840 -0.454 0.000 0.813 204 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502