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 3i76_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRYRTLLFDV DDTILDFQAA EALALRLLFE DQNIPLTNDM KAQYKTINQG DATA SEQUENCE LWRAFEEGKM TRDEVVNTRF SALLKEYGYE ADGALLEQKY RRFLEEGHQL DATA SEQUENCE IDGAFDLISN LQQQFDLYIV TNGVSHTQYK RLRDSGLFPF FKDIFVSEDT DATA SEQUENCE GFQKPMKEYF NYVFERIPQF SAEHTLIIGD SLTADIKGGQ LAGLDTCWMN DATA SEQUENCE PDMKPNVPEI IPTYEIRKLE ELYHILNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.499 176.600 -0.169 0.000 0.988 2 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 2 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 3 R N 3.152 123.615 120.500 -0.061 0.000 2.346 3 R HA 0.459 4.801 4.340 0.003 0.000 0.311 3 R C -1.064 175.268 176.300 0.053 0.000 0.983 3 R CA -0.315 55.793 56.100 0.014 0.000 0.880 3 R CB 0.040 30.384 30.300 0.074 0.000 1.100 3 R HN 0.427 nan 8.270 nan 0.000 0.453 4 Y N 1.038 121.486 120.300 0.246 0.000 2.480 4 Y HA 0.190 4.742 4.550 0.003 0.000 0.338 4 Y C 1.705 177.847 175.900 0.404 0.000 1.220 4 Y CA 0.245 58.505 58.100 0.266 0.000 1.430 4 Y CB 1.266 39.818 38.460 0.153 0.000 1.311 4 Y HN 0.676 nan 8.280 nan 0.000 0.575 5 R N -0.036 120.757 120.500 0.489 0.000 2.316 5 R HA 0.187 4.529 4.340 0.003 0.000 0.201 5 R C -0.400 176.166 176.300 0.443 0.000 0.888 5 R CA 0.418 56.753 56.100 0.391 0.000 1.041 5 R CB 0.527 30.945 30.300 0.195 0.000 1.115 5 R HN 0.520 nan 8.270 nan 0.000 0.559 6 T N 1.761 116.560 114.554 0.409 0.000 2.841 6 T HA 0.502 4.854 4.350 0.003 0.000 0.285 6 T C -0.782 174.098 174.700 0.300 0.000 0.991 6 T CA -0.541 61.797 62.100 0.398 0.000 0.966 6 T CB 2.046 71.130 68.868 0.361 0.000 0.962 6 T HN -0.038 nan 8.240 nan 0.000 0.438 7 L N 3.872 125.285 121.223 0.317 0.000 2.349 7 L HA 0.579 4.921 4.340 0.003 0.000 0.278 7 L C -0.657 176.388 176.870 0.292 0.000 0.996 7 L CA -0.947 53.966 54.840 0.122 0.000 0.825 7 L CB 1.484 43.551 42.059 0.013 0.000 1.243 7 L HN 0.391 nan 8.230 nan 0.000 0.412 8 L N 3.497 124.814 121.223 0.158 0.000 2.272 8 L HA 0.500 4.842 4.340 0.003 0.000 0.289 8 L C -0.885 176.026 176.870 0.067 0.000 1.032 8 L CA -0.221 54.791 54.840 0.287 0.000 0.810 8 L CB 0.985 43.238 42.059 0.324 0.000 1.205 8 L HN 0.399 nan 8.230 nan 0.000 0.422 9 F N 1.045 121.128 119.950 0.221 0.000 2.436 9 F HA 0.241 4.769 4.527 0.003 0.000 0.340 9 F C 0.647 176.497 175.800 0.083 0.000 1.113 9 F CA -0.584 57.500 58.000 0.140 0.000 1.022 9 F CB 1.518 40.615 39.000 0.161 0.000 1.128 9 F HN 0.459 nan 8.300 nan 0.000 0.466 10 D N 1.704 122.236 120.400 0.220 0.000 2.378 10 D HA 0.144 4.786 4.640 0.003 0.000 0.238 10 D C 0.588 176.956 176.300 0.114 0.000 1.180 10 D CA 0.089 54.167 54.000 0.131 0.000 0.895 10 D CB 1.279 42.137 40.800 0.096 0.000 1.192 10 D HN 0.243 nan 8.370 nan 0.000 0.438 11 V N 1.330 121.254 119.914 0.017 0.000 2.398 11 V HA 0.009 4.131 4.120 0.003 0.000 0.236 11 V C 0.300 176.395 176.094 0.001 0.000 1.054 11 V CA 0.757 63.050 62.300 -0.012 0.000 1.060 11 V CB -0.337 31.439 31.823 -0.078 0.000 0.707 11 V HN 0.607 nan 8.190 nan 0.000 0.480 12 D N 1.774 122.132 120.400 -0.070 0.000 2.358 12 D HA 0.126 4.768 4.640 0.003 0.000 0.258 12 D C 0.026 176.327 176.300 0.002 0.000 1.223 12 D CA 0.500 54.447 54.000 -0.088 0.000 0.886 12 D CB 0.691 41.218 40.800 -0.456 0.000 1.120 12 D HN 0.342 nan 8.370 nan 0.000 0.482 13 D N 1.569 122.028 120.400 0.097 0.000 3.041 13 D HA -0.148 4.494 4.640 0.003 0.000 0.220 13 D C 0.835 177.185 176.300 0.083 0.000 1.157 13 D CA 1.146 55.207 54.000 0.103 0.000 0.876 13 D CB -1.079 39.790 40.800 0.115 0.000 1.107 13 D HN 0.395 nan 8.370 nan 0.000 0.422 14 T N -1.115 113.492 114.554 0.090 0.000 3.182 14 T HA 0.232 4.584 4.350 0.003 0.000 0.244 14 T C 1.936 176.707 174.700 0.119 0.000 0.981 14 T CA 0.633 62.802 62.100 0.115 0.000 1.182 14 T CB 0.513 69.471 68.868 0.151 0.000 1.043 14 T HN 0.388 nan 8.240 nan 0.000 0.424 15 I N -1.588 119.047 120.570 0.109 0.000 4.244 15 I HA 0.468 4.640 4.170 0.003 0.000 0.318 15 I C -0.078 176.089 176.117 0.083 0.000 1.282 15 I CA -0.131 61.216 61.300 0.077 0.000 1.276 15 I CB 0.348 38.371 38.000 0.037 0.000 1.183 15 I HN -0.003 nan 8.210 nan 0.000 0.431 16 L N 2.506 123.783 121.223 0.090 0.000 2.322 16 L HA 0.388 4.730 4.340 0.003 0.000 0.279 16 L C -0.545 176.402 176.870 0.128 0.000 1.036 16 L CA -0.453 54.453 54.840 0.111 0.000 0.807 16 L CB 1.424 43.553 42.059 0.117 0.000 1.226 16 L HN 0.056 nan 8.230 nan 0.000 0.433 17 D N 1.912 122.382 120.400 0.116 0.000 2.435 17 D HA -0.015 4.627 4.640 0.003 0.000 0.230 17 D C 0.555 176.945 176.300 0.149 0.000 1.215 17 D CA 0.011 54.077 54.000 0.111 0.000 0.947 17 D CB 0.437 41.273 40.800 0.060 0.000 1.048 17 D HN 0.342 nan 8.370 nan 0.000 0.512 18 F N 2.924 122.891 119.950 0.029 0.000 2.325 18 F HA -0.106 4.423 4.527 0.004 0.000 0.299 18 F C 1.970 177.799 175.800 0.048 0.000 1.090 18 F CA 0.876 58.897 58.000 0.034 0.000 1.392 18 F CB 0.329 39.348 39.000 0.032 0.000 1.053 18 F HN 0.307 nan 8.300 nan 0.000 0.521 19 Q N 0.481 120.309 119.800 0.045 0.000 2.135 19 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 19 Q C 2.515 178.470 176.000 -0.075 0.000 0.981 19 Q CA 1.548 57.333 55.803 -0.030 0.000 0.856 19 Q CB -1.155 27.605 28.738 0.037 0.000 0.902 19 Q HN 0.508 nan 8.270 nan 0.000 0.425 20 A N 0.981 123.771 122.820 -0.049 0.000 1.930 20 A HA 0.012 4.334 4.320 0.003 0.000 0.217 20 A C 2.351 179.871 177.584 -0.107 0.000 1.175 20 A CA 1.639 53.639 52.037 -0.062 0.000 0.627 20 A CB -0.592 18.384 19.000 -0.041 0.000 0.815 20 A HN 0.351 nan 8.150 nan 0.000 0.443 21 A N -0.019 122.716 122.820 -0.142 0.000 1.902 21 A HA -0.182 4.140 4.320 0.003 0.000 0.217 21 A C 1.946 179.379 177.584 -0.251 0.000 1.181 21 A CA 1.610 53.535 52.037 -0.188 0.000 0.623 21 A CB -0.492 18.413 19.000 -0.159 0.000 0.818 21 A HN 0.601 nan 8.150 nan 0.000 0.443 22 E N -0.276 119.716 120.200 -0.346 0.000 2.072 22 E HA -0.126 4.226 4.350 0.003 0.000 0.191 22 E C 2.372 178.975 176.600 0.004 0.000 0.985 22 E CA 0.983 57.290 56.400 -0.155 0.000 0.801 22 E CB -0.305 29.297 29.700 -0.163 0.000 0.750 22 E HN 0.613 nan 8.360 nan 0.000 0.452 23 A N 1.553 124.348 122.820 -0.042 0.000 1.877 23 A HA -0.166 4.156 4.320 0.003 0.000 0.216 23 A C 2.212 179.763 177.584 -0.054 0.000 1.186 23 A CA 1.093 53.113 52.037 -0.028 0.000 0.620 23 A CB -0.576 18.401 19.000 -0.038 0.000 0.822 23 A HN 0.215 nan 8.150 nan 0.000 0.443 24 L N -0.145 121.027 121.223 -0.085 0.000 2.017 24 L HA -0.053 4.289 4.340 0.003 0.000 0.208 24 L C 2.644 179.437 176.870 -0.128 0.000 1.073 24 L CA 2.333 57.107 54.840 -0.110 0.000 0.745 24 L CB -0.831 41.156 42.059 -0.120 0.000 0.894 24 L HN 0.330 nan 8.230 nan 0.000 0.432 25 A N -0.830 121.918 122.820 -0.120 0.000 1.972 25 A HA -0.190 4.132 4.320 0.003 0.000 0.219 25 A C 2.241 179.834 177.584 0.014 0.000 1.169 25 A CA 1.898 53.849 52.037 -0.144 0.000 0.635 25 A CB -0.930 17.798 19.000 -0.453 0.000 0.810 25 A HN 0.493 nan 8.150 nan 0.000 0.446 26 L N -0.225 121.086 121.223 0.147 0.000 2.056 26 L HA -0.066 4.276 4.340 0.003 0.000 0.207 26 L C 2.481 179.377 176.870 0.044 0.000 1.078 26 L CA 2.282 57.217 54.840 0.157 0.000 0.749 26 L CB -0.554 41.526 42.059 0.035 0.000 0.901 26 L HN 0.495 nan 8.230 nan 0.000 0.433 27 R N -0.624 119.837 120.500 -0.065 0.000 2.083 27 R HA -0.167 4.175 4.340 0.003 0.000 0.237 27 R C 2.234 178.438 176.300 -0.160 0.000 1.137 27 R CA 1.967 58.004 56.100 -0.105 0.000 0.951 27 R CB -0.446 29.779 30.300 -0.126 0.000 0.851 27 R HN 0.432 nan 8.270 nan 0.000 0.434 28 L N 0.644 121.673 121.223 -0.324 0.000 2.141 28 L HA -0.163 4.179 4.340 0.003 0.000 0.209 28 L C 2.469 178.896 176.870 -0.739 0.000 1.094 28 L CA 0.508 54.930 54.840 -0.697 0.000 0.763 28 L CB -0.465 40.870 42.059 -1.207 0.000 0.908 28 L HN 0.287 nan 8.230 nan 0.000 0.437 29 L N -0.654 120.363 121.223 -0.343 0.000 2.017 29 L HA -0.189 4.153 4.340 0.003 0.000 0.208 29 L C 2.276 179.045 176.870 -0.168 0.000 1.073 29 L CA 1.890 56.690 54.840 -0.067 0.000 0.745 29 L CB -0.513 41.525 42.059 -0.035 0.000 0.894 29 L HN -0.013 nan 8.230 nan 0.000 0.432 30 F N 0.214 120.038 119.950 -0.210 0.000 2.186 30 F HA -0.124 4.405 4.527 0.003 0.000 0.299 30 F C 2.463 178.163 175.800 -0.167 0.000 1.090 30 F CA 1.519 59.402 58.000 -0.195 0.000 1.307 30 F CB -0.407 38.474 39.000 -0.199 0.000 1.019 30 F HN 0.171 nan 8.300 nan 0.000 0.489 31 E N -0.172 120.017 120.200 -0.018 0.000 2.085 31 E HA -0.274 4.078 4.350 0.003 0.000 0.194 31 E C 2.062 178.617 176.600 -0.074 0.000 0.994 31 E CA 1.447 57.806 56.400 -0.068 0.000 0.801 31 E CB -0.328 29.299 29.700 -0.121 0.000 0.743 31 E HN 0.402 nan 8.360 nan 0.000 0.453 32 D N 0.244 120.591 120.400 -0.088 0.000 2.123 32 D HA -0.184 4.458 4.640 0.003 0.000 0.196 32 D C 1.636 177.905 176.300 -0.050 0.000 0.992 32 D CA 0.969 54.962 54.000 -0.013 0.000 0.833 32 D CB 0.232 41.112 40.800 0.132 0.000 0.954 32 D HN 0.110 nan 8.370 nan 0.000 0.455 33 Q N 0.274 119.998 119.800 -0.126 0.000 2.425 33 Q HA 0.024 4.365 4.340 0.003 0.000 0.204 33 Q C 0.414 176.333 176.000 -0.135 0.000 0.933 33 Q CA -0.029 55.672 55.803 -0.169 0.000 0.939 33 Q CB -0.062 28.479 28.738 -0.328 0.000 1.044 33 Q HN 0.377 nan 8.270 nan 0.000 0.513 34 N N 0.371 119.016 118.700 -0.092 0.000 2.754 34 N HA -0.184 4.558 4.740 0.003 0.000 0.248 34 N C -1.054 174.423 175.510 -0.055 0.000 1.093 34 N CA 0.416 53.436 53.050 -0.051 0.000 0.699 34 N CB -0.957 37.512 38.487 -0.030 0.000 1.016 34 N HN 0.264 nan 8.380 nan 0.000 0.552 35 I N 1.103 121.623 120.570 -0.083 0.000 2.389 35 I HA 0.317 4.488 4.170 0.003 0.000 0.288 35 I C -2.141 174.027 176.117 0.085 0.000 0.999 35 I CA -1.892 59.354 61.300 -0.090 0.000 1.129 35 I CB 1.849 39.641 38.000 -0.347 0.000 1.288 35 I HN -0.184 nan 8.210 nan 0.000 0.444 36 P HA 0.036 nan 4.420 nan 0.000 0.264 36 P C -0.845 176.439 177.300 -0.027 0.000 1.193 36 P CA -0.206 62.914 63.100 0.033 0.000 0.763 36 P CB 0.487 32.210 31.700 0.039 0.000 0.810 37 L N 4.767 125.899 121.223 -0.150 0.000 2.280 37 L HA 0.457 4.799 4.340 0.003 0.000 0.287 37 L C 0.163 176.858 176.870 -0.292 0.000 1.023 37 L CA 0.011 54.592 54.840 -0.432 0.000 0.819 37 L CB 0.615 42.280 42.059 -0.657 0.000 1.212 37 L HN 0.422 nan 8.230 nan 0.000 0.420 38 T N 0.416 114.801 114.554 -0.281 0.000 2.944 38 T HA 0.297 4.649 4.350 0.003 0.000 0.284 38 T C 0.902 175.507 174.700 -0.158 0.000 1.010 38 T CA -0.375 61.623 62.100 -0.171 0.000 1.025 38 T CB 1.064 69.863 68.868 -0.115 0.000 1.079 38 T HN 0.564 nan 8.240 nan 0.000 0.516 39 N N 0.436 119.081 118.700 -0.092 0.000 2.104 39 N HA -0.168 4.574 4.740 0.003 0.000 0.190 39 N C 1.493 176.982 175.510 -0.035 0.000 1.024 39 N CA 1.855 54.868 53.050 -0.061 0.000 0.853 39 N CB -0.439 38.028 38.487 -0.033 0.000 1.008 39 N HN 0.850 nan 8.380 nan 0.000 0.424 40 D N -0.477 119.915 120.400 -0.013 0.000 2.123 40 D HA -0.149 4.493 4.640 0.003 0.000 0.196 40 D C 1.946 178.271 176.300 0.042 0.000 0.992 40 D CA 1.336 55.362 54.000 0.044 0.000 0.833 40 D CB -0.052 40.806 40.800 0.098 0.000 0.954 40 D HN 0.340 nan 8.370 nan 0.000 0.455 41 M N -0.277 119.263 119.600 -0.099 0.000 2.108 41 M HA -0.136 4.346 4.480 0.003 0.000 0.261 41 M C 2.224 178.486 176.300 -0.063 0.000 1.066 41 M CA 1.470 56.648 55.300 -0.203 0.000 1.107 41 M CB -0.149 32.145 32.600 -0.511 0.000 1.356 41 M HN -0.086 nan 8.290 nan 0.000 0.406 42 K N 0.435 120.777 120.400 -0.095 0.000 2.057 42 K HA -0.098 4.224 4.320 0.003 0.000 0.207 42 K C 2.136 178.792 176.600 0.093 0.000 1.049 42 K CA 1.556 57.837 56.287 -0.011 0.000 0.931 42 K CB -0.371 32.096 32.500 -0.054 0.000 0.714 42 K HN 0.320 nan 8.250 nan 0.000 0.440 43 A N 1.108 123.965 122.820 0.061 0.000 1.877 43 A HA -0.212 4.110 4.320 0.003 0.000 0.216 43 A C 2.073 179.712 177.584 0.091 0.000 1.186 43 A CA 1.398 53.477 52.037 0.071 0.000 0.620 43 A CB -0.386 18.646 19.000 0.055 0.000 0.822 43 A HN 0.176 nan 8.150 nan 0.000 0.443 44 Q N -1.594 118.282 119.800 0.127 0.000 2.119 44 Q HA -0.154 4.188 4.340 0.003 0.000 0.201 44 Q C 1.893 177.975 176.000 0.137 0.000 0.972 44 Q CA 1.727 57.616 55.803 0.144 0.000 0.847 44 Q CB -0.788 28.094 28.738 0.241 0.000 0.903 44 Q HN 0.858 nan 8.270 nan 0.000 0.433 45 Y N 1.866 122.207 120.300 0.067 0.000 2.165 45 Y HA -0.257 4.294 4.550 0.003 0.000 0.286 45 Y C 2.370 178.291 175.900 0.035 0.000 1.155 45 Y CA 2.060 60.192 58.100 0.053 0.000 1.164 45 Y CB -0.091 38.404 38.460 0.058 0.000 0.978 45 Y HN 0.047 nan 8.280 nan 0.000 0.513 46 K N -0.664 119.696 120.400 -0.067 0.000 2.032 46 K HA -0.187 4.134 4.320 0.003 0.000 0.209 46 K C 1.916 178.429 176.600 -0.146 0.000 1.048 46 K CA 2.236 58.448 56.287 -0.125 0.000 0.927 46 K CB -0.357 32.161 32.500 0.030 0.000 0.712 46 K HN 0.368 nan 8.250 nan 0.000 0.441 47 T N 1.503 116.014 114.554 -0.071 0.000 2.708 47 T HA -0.111 4.241 4.350 0.003 0.000 0.266 47 T C 1.873 176.522 174.700 -0.084 0.000 1.037 47 T CA 1.555 63.627 62.100 -0.047 0.000 1.146 47 T CB -0.199 68.665 68.868 -0.006 0.000 0.865 47 T HN 0.188 nan 8.240 nan 0.000 0.435 48 I N 1.633 122.129 120.570 -0.123 0.000 2.127 48 I HA -0.242 3.930 4.170 0.003 0.000 0.241 48 I C 2.639 178.616 176.117 -0.233 0.000 1.075 48 I CA 1.419 62.628 61.300 -0.150 0.000 1.334 48 I CB -0.431 37.499 38.000 -0.117 0.000 1.040 48 I HN 0.223 nan 8.210 nan 0.000 0.405 49 N N 0.747 119.199 118.700 -0.414 0.000 2.084 49 N HA -0.227 4.515 4.740 0.003 0.000 0.190 49 N C 1.895 177.387 175.510 -0.029 0.000 1.030 49 N CA 1.646 54.484 53.050 -0.353 0.000 0.849 49 N CB -0.095 38.028 38.487 -0.607 0.000 1.012 49 N HN 0.319 nan 8.380 nan 0.000 0.423 50 Q N -0.968 118.829 119.800 -0.005 0.000 2.124 50 Q HA -0.036 4.306 4.340 0.003 0.000 0.202 50 Q C 2.047 178.102 176.000 0.092 0.000 0.977 50 Q CA 1.384 57.252 55.803 0.108 0.000 0.850 50 Q CB -0.362 28.407 28.738 0.053 0.000 0.901 50 Q HN 0.534 nan 8.270 nan 0.000 0.429 51 G N 0.580 109.386 108.800 0.010 0.000 2.408 51 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 51 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 51 G C 1.369 176.262 174.900 -0.012 0.000 1.150 51 G CA 0.407 45.509 45.100 0.003 0.000 0.776 51 G HN 0.158 nan 8.290 nan 0.000 0.542 52 L N -1.358 119.810 121.223 -0.090 0.000 2.044 52 L HA 0.014 4.356 4.340 0.003 0.000 0.205 52 L C 2.738 179.520 176.870 -0.148 0.000 1.075 52 L CA 0.849 55.576 54.840 -0.188 0.000 0.747 52 L CB -0.443 41.399 42.059 -0.361 0.000 0.903 52 L HN 0.295 nan 8.230 nan 0.000 0.435 53 W N 0.289 121.601 121.300 0.020 0.000 2.342 53 W HA -0.151 4.510 4.660 0.003 0.000 0.297 53 W C 2.839 179.448 176.519 0.150 0.000 1.213 53 W CA 0.642 58.050 57.345 0.105 0.000 1.251 53 W CB -0.219 29.282 29.460 0.069 0.000 1.136 53 W HN -0.011 nan 8.180 nan 0.000 0.526 54 R N 0.066 120.732 120.500 0.276 0.000 2.083 54 R HA -0.178 4.164 4.340 0.003 0.000 0.237 54 R C 2.340 178.711 176.300 0.119 0.000 1.137 54 R CA 1.637 57.835 56.100 0.164 0.000 0.951 54 R CB -0.919 29.439 30.300 0.098 0.000 0.851 54 R HN 0.203 nan 8.270 nan 0.000 0.434 55 A N 0.692 123.568 122.820 0.092 0.000 1.908 55 A HA -0.218 4.104 4.320 0.003 0.000 0.218 55 A C 1.939 179.583 177.584 0.100 0.000 1.181 55 A CA 1.325 53.398 52.037 0.060 0.000 0.627 55 A CB -0.674 18.339 19.000 0.022 0.000 0.818 55 A HN 0.421 nan 8.150 nan 0.000 0.445 56 F N 1.039 120.990 119.950 0.002 0.000 2.102 56 F HA -0.145 4.384 4.527 0.003 0.000 0.298 56 F C 2.063 177.907 175.800 0.073 0.000 1.105 56 F CA 2.225 60.243 58.000 0.031 0.000 1.239 56 F CB -0.500 38.536 39.000 0.059 0.000 0.991 56 F HN 0.352 nan 8.300 nan 0.000 0.474 57 E N -0.087 120.099 120.200 -0.023 0.000 2.153 57 E HA -0.202 4.150 4.350 0.003 0.000 0.194 57 E C 1.704 178.218 176.600 -0.143 0.000 0.988 57 E CA 1.471 57.781 56.400 -0.150 0.000 0.811 57 E CB -0.222 29.503 29.700 0.042 0.000 0.746 57 E HN 0.592 nan 8.360 nan 0.000 0.466 58 E N -0.726 119.432 120.200 -0.070 0.000 2.476 58 E HA 0.069 4.421 4.350 0.003 0.000 0.191 58 E C 0.721 177.278 176.600 -0.071 0.000 1.064 58 E CA 0.251 56.617 56.400 -0.056 0.000 0.866 58 E CB 0.557 30.247 29.700 -0.017 0.000 0.952 58 E HN 0.351 nan 8.360 nan 0.000 0.492 59 G N 1.808 110.539 108.800 -0.115 0.000 2.141 59 G HA2 -0.260 3.702 3.960 0.003 0.000 0.242 59 G HA3 -0.260 3.702 3.960 0.003 0.000 0.242 59 G C 0.957 175.833 174.900 -0.041 0.000 0.982 59 G CA 0.242 45.282 45.100 -0.100 0.000 0.662 59 G HN 0.070 nan 8.290 nan 0.000 0.527 60 K N -0.963 119.428 120.400 -0.015 0.000 2.361 60 K HA 0.411 4.733 4.320 0.003 0.000 0.194 60 K C 0.955 177.568 176.600 0.021 0.000 1.032 60 K CA 0.438 56.727 56.287 0.003 0.000 1.048 60 K CB 0.532 33.033 32.500 0.001 0.000 0.842 60 K HN 0.613 nan 8.250 nan 0.000 0.526 61 M N 0.849 120.483 119.600 0.056 0.000 2.421 61 M HA 0.131 4.613 4.480 0.003 0.000 0.287 61 M C -0.889 175.516 176.300 0.176 0.000 1.183 61 M CA -0.411 54.931 55.300 0.070 0.000 0.916 61 M CB 2.163 34.785 32.600 0.036 0.000 1.701 61 M HN 0.050 nan 8.290 nan 0.000 0.470 62 T N 0.167 114.793 114.554 0.120 0.000 2.860 62 T HA 0.246 4.598 4.350 0.003 0.000 0.299 62 T C 0.920 175.624 174.700 0.007 0.000 1.045 62 T CA -0.311 61.881 62.100 0.154 0.000 1.071 62 T CB 1.132 70.037 68.868 0.063 0.000 0.985 62 T HN 0.941 nan 8.240 nan 0.000 0.537 63 R N 0.592 121.013 120.500 -0.132 0.000 2.091 63 R HA -0.174 4.168 4.340 0.003 0.000 0.238 63 R C 1.933 178.043 176.300 -0.317 0.000 1.136 63 R CA 2.166 57.946 56.100 -0.533 0.000 0.959 63 R CB -0.708 29.317 30.300 -0.458 0.000 0.856 63 R HN 0.929 nan 8.270 nan 0.000 0.437 64 D N 0.238 120.549 120.400 -0.147 0.000 2.116 64 D HA -0.253 4.389 4.640 0.003 0.000 0.193 64 D C 1.756 177.984 176.300 -0.120 0.000 0.998 64 D CA 1.943 55.886 54.000 -0.094 0.000 0.836 64 D CB -0.102 40.674 40.800 -0.040 0.000 0.951 64 D HN 0.483 nan 8.370 nan 0.000 0.449 65 E N -0.559 119.565 120.200 -0.126 0.000 2.072 65 E HA -0.126 4.226 4.350 0.003 0.000 0.190 65 E C 2.217 178.689 176.600 -0.214 0.000 0.982 65 E CA 1.026 57.350 56.400 -0.126 0.000 0.803 65 E CB 0.043 29.691 29.700 -0.087 0.000 0.755 65 E HN 0.177 nan 8.360 nan 0.000 0.453 66 V N 1.447 121.154 119.914 -0.346 0.000 2.231 66 V HA -0.317 3.805 4.120 0.003 0.000 0.250 66 V C 2.653 178.461 176.094 -0.476 0.000 1.058 66 V CA 2.100 64.067 62.300 -0.554 0.000 1.022 66 V CB -0.828 30.334 31.823 -1.102 0.000 0.640 66 V HN 0.501 nan 8.190 nan 0.000 0.445 67 V N -1.507 118.174 119.914 -0.388 0.000 2.548 67 V HA -0.062 4.060 4.120 0.003 0.000 0.249 67 V C 1.771 177.802 176.094 -0.105 0.000 1.055 67 V CA 2.095 64.271 62.300 -0.207 0.000 1.065 67 V CB -0.874 30.931 31.823 -0.030 0.000 0.681 67 V HN 0.572 nan 8.190 nan 0.000 0.462 68 N N 1.005 119.654 118.700 -0.086 0.000 2.336 68 N HA 0.018 4.760 4.740 0.003 0.000 0.189 68 N C 1.637 177.131 175.510 -0.027 0.000 1.113 68 N CA 1.360 54.401 53.050 -0.016 0.000 0.858 68 N CB 0.556 39.037 38.487 -0.010 0.000 0.970 68 N HN 0.857 nan 8.380 nan 0.000 0.471 69 T N -2.310 112.190 114.554 -0.089 0.000 2.959 69 T HA 0.088 4.440 4.350 0.003 0.000 0.254 69 T C 1.804 176.443 174.700 -0.102 0.000 1.003 69 T CA -0.377 61.681 62.100 -0.071 0.000 0.950 69 T CB 0.318 69.140 68.868 -0.077 0.000 1.090 69 T HN 0.164 nan 8.240 nan 0.000 0.503 70 R N 0.430 120.791 120.500 -0.232 0.000 2.091 70 R HA -0.029 4.313 4.340 0.003 0.000 0.238 70 R C 1.497 177.696 176.300 -0.169 0.000 1.136 70 R CA 1.546 57.465 56.100 -0.300 0.000 0.959 70 R CB -0.999 28.994 30.300 -0.512 0.000 0.856 70 R HN 0.387 nan 8.270 nan 0.000 0.437 71 F N 2.276 122.277 119.950 0.085 0.000 2.270 71 F HA 0.014 4.542 4.527 0.003 0.000 0.295 71 F C 2.893 178.731 175.800 0.064 0.000 1.087 71 F CA 1.217 59.263 58.000 0.077 0.000 1.365 71 F CB -0.522 38.464 39.000 -0.023 0.000 1.056 71 F HN 0.130 nan 8.300 nan 0.000 0.506 72 S N 0.393 116.210 115.700 0.194 0.000 2.382 72 S HA -0.144 4.327 4.470 0.003 0.000 0.228 72 S C 2.239 176.914 174.600 0.125 0.000 1.027 72 S CA 0.825 59.104 58.200 0.131 0.000 0.991 72 S CB -1.030 62.220 63.200 0.083 0.000 0.823 72 S HN 0.256 nan 8.310 nan 0.000 0.469 73 A N 1.810 124.687 122.820 0.096 0.000 1.930 73 A HA 0.137 4.459 4.320 0.003 0.000 0.217 73 A C 2.194 179.864 177.584 0.143 0.000 1.175 73 A CA 1.375 53.460 52.037 0.080 0.000 0.627 73 A CB -0.785 18.229 19.000 0.023 0.000 0.815 73 A HN 0.487 nan 8.150 nan 0.000 0.443 74 L N -0.153 121.195 121.223 0.209 0.000 1.994 74 L HA -0.086 4.256 4.340 0.003 0.000 0.208 74 L C 2.243 179.351 176.870 0.397 0.000 1.071 74 L CA 1.777 56.810 54.840 0.321 0.000 0.745 74 L CB -0.507 41.801 42.059 0.415 0.000 0.892 74 L HN 0.379 nan 8.230 nan 0.000 0.431 75 L N -0.460 120.969 121.223 0.344 0.000 2.131 75 L HA -0.217 4.125 4.340 0.003 0.000 0.210 75 L C 2.631 179.726 176.870 0.376 0.000 1.092 75 L CA 1.393 56.464 54.840 0.385 0.000 0.759 75 L CB -0.587 41.615 42.059 0.238 0.000 0.903 75 L HN 0.364 nan 8.230 nan 0.000 0.435 76 K N 0.568 121.109 120.400 0.235 0.000 2.147 76 K HA -0.188 4.134 4.320 0.003 0.000 0.205 76 K C 1.784 178.442 176.600 0.096 0.000 1.049 76 K CA 1.240 57.615 56.287 0.147 0.000 0.936 76 K CB 0.082 32.635 32.500 0.089 0.000 0.722 76 K HN 0.363 nan 8.250 nan 0.000 0.446 77 E N -0.837 119.416 120.200 0.088 0.000 2.333 77 E HA -0.182 4.170 4.350 0.003 0.000 0.198 77 E C 0.519 176.922 176.600 -0.328 0.000 1.007 77 E CA 0.932 57.264 56.400 -0.113 0.000 0.845 77 E CB 0.081 29.684 29.700 -0.163 0.000 0.766 77 E HN 0.438 nan 8.360 nan 0.000 0.507 78 Y N -0.788 119.592 120.300 0.134 0.000 2.584 78 Y HA 0.284 4.836 4.550 0.003 0.000 0.254 78 Y C 1.283 177.160 175.900 -0.038 0.000 1.177 78 Y CA 0.108 58.284 58.100 0.126 0.000 1.216 78 Y CB 1.366 40.007 38.460 0.302 0.000 1.172 78 Y HN 0.041 nan 8.280 nan 0.000 0.529 79 G N -0.359 108.456 108.800 0.026 0.000 2.136 79 G HA2 -0.318 3.644 3.960 0.003 0.000 0.242 79 G HA3 -0.318 3.644 3.960 0.003 0.000 0.242 79 G C -0.533 174.262 174.900 -0.175 0.000 0.989 79 G CA -0.301 44.736 45.100 -0.106 0.000 0.682 79 G HN 0.335 nan 8.290 nan 0.000 0.522 80 Y N 0.192 120.555 120.300 0.106 0.000 2.341 80 Y HA 0.591 5.143 4.550 0.003 0.000 0.337 80 Y C 0.547 176.483 175.900 0.059 0.000 1.014 80 Y CA -0.965 57.181 58.100 0.077 0.000 1.111 80 Y CB 1.403 39.915 38.460 0.086 0.000 1.194 80 Y HN 0.222 nan 8.280 nan 0.000 0.462 81 E N 2.333 122.640 120.200 0.178 0.000 2.227 81 E HA 0.737 5.089 4.350 0.003 0.000 0.282 81 E C -1.167 175.493 176.600 0.100 0.000 1.015 81 E CA -0.405 56.063 56.400 0.115 0.000 0.823 81 E CB 0.727 30.469 29.700 0.070 0.000 1.081 81 E HN 0.789 nan 8.360 nan 0.000 0.396 82 A N 3.997 126.863 122.820 0.076 0.000 2.599 82 A HA 0.273 4.595 4.320 0.003 0.000 0.290 82 A C -1.503 176.102 177.584 0.036 0.000 1.101 82 A CA -0.839 51.222 52.037 0.040 0.000 0.674 82 A CB 1.640 20.645 19.000 0.008 0.000 1.277 82 A HN 0.661 nan 8.150 nan 0.000 0.419 83 D N 0.817 121.229 120.400 0.021 0.000 2.347 83 D HA 0.375 5.017 4.640 0.003 0.000 0.235 83 D C 1.444 177.768 176.300 0.039 0.000 1.149 83 D CA 0.696 54.711 54.000 0.024 0.000 0.850 83 D CB 1.382 42.189 40.800 0.012 0.000 1.061 83 D HN 0.640 nan 8.370 nan 0.000 0.487 84 G N 3.279 112.113 108.800 0.056 0.000 2.475 84 G HA2 -0.275 3.687 3.960 0.003 0.000 0.220 84 G HA3 -0.275 3.687 3.960 0.003 0.000 0.220 84 G C 1.293 176.254 174.900 0.101 0.000 1.125 84 G CA 1.082 46.237 45.100 0.091 0.000 0.755 84 G HN 0.592 nan 8.290 nan 0.000 0.565 85 A N 0.181 123.036 122.820 0.059 0.000 1.935 85 A HA 0.280 4.602 4.320 0.003 0.000 0.214 85 A C 2.316 179.928 177.584 0.047 0.000 1.178 85 A CA 1.153 53.221 52.037 0.052 0.000 0.640 85 A CB -0.326 18.690 19.000 0.027 0.000 0.825 85 A HN 0.407 nan 8.150 nan 0.000 0.447 86 L N -0.217 121.022 121.223 0.026 0.000 2.017 86 L HA -0.158 4.184 4.340 0.003 0.000 0.208 86 L C 2.365 179.233 176.870 -0.005 0.000 1.073 86 L CA 1.559 56.400 54.840 0.002 0.000 0.745 86 L CB -0.299 41.752 42.059 -0.013 0.000 0.894 86 L HN 0.410 nan 8.230 nan 0.000 0.432 87 L N -0.119 121.105 121.223 0.002 0.000 2.012 87 L HA -0.244 4.098 4.340 0.003 0.000 0.210 87 L C 2.652 179.528 176.870 0.010 0.000 1.073 87 L CA 1.628 56.434 54.840 -0.057 0.000 0.748 87 L CB -0.715 41.305 42.059 -0.065 0.000 0.891 87 L HN 0.362 nan 8.230 nan 0.000 0.431 88 E N 0.199 120.532 120.200 0.222 0.000 2.085 88 E HA -0.286 4.065 4.350 0.003 0.000 0.194 88 E C 2.166 178.894 176.600 0.213 0.000 0.994 88 E CA 1.470 58.075 56.400 0.343 0.000 0.801 88 E CB -0.243 29.636 29.700 0.298 0.000 0.743 88 E HN 0.343 nan 8.360 nan 0.000 0.453 89 Q N 0.494 120.354 119.800 0.099 0.000 2.084 89 Q HA -0.207 4.134 4.340 0.003 0.000 0.202 89 Q C 1.889 177.865 176.000 -0.040 0.000 0.978 89 Q CA 1.776 57.598 55.803 0.033 0.000 0.844 89 Q CB -0.048 28.690 28.738 0.000 0.000 0.898 89 Q HN 0.297 nan 8.270 nan 0.000 0.426 90 K N -0.634 119.722 120.400 -0.072 0.000 2.025 90 K HA -0.166 4.156 4.320 0.003 0.000 0.207 90 K C 2.118 178.595 176.600 -0.204 0.000 1.049 90 K CA 1.333 57.487 56.287 -0.222 0.000 0.933 90 K CB -0.391 32.026 32.500 -0.137 0.000 0.714 90 K HN 0.189 nan 8.250 nan 0.000 0.438 91 Y N 2.728 122.971 120.300 -0.094 0.000 2.114 91 Y HA -0.304 4.248 4.550 0.003 0.000 0.282 91 Y C 2.342 178.296 175.900 0.089 0.000 1.165 91 Y CA 2.026 60.144 58.100 0.029 0.000 1.148 91 Y CB -0.121 38.309 38.460 -0.050 0.000 0.972 91 Y HN 0.010 nan 8.280 nan 0.000 0.504 92 R N -0.115 120.453 120.500 0.114 0.000 2.148 92 R HA -0.082 4.260 4.340 0.003 0.000 0.227 92 R C 1.892 178.172 176.300 -0.034 0.000 1.103 92 R CA 1.203 57.344 56.100 0.069 0.000 0.983 92 R CB -0.392 30.011 30.300 0.172 0.000 0.874 92 R HN 0.224 nan 8.270 nan 0.000 0.451 93 R N 0.104 120.526 120.500 -0.130 0.000 2.093 93 R HA 0.011 4.353 4.340 0.003 0.000 0.224 93 R C 1.950 178.148 176.300 -0.169 0.000 1.101 93 R CA 0.879 56.875 56.100 -0.174 0.000 0.979 93 R CB -0.474 29.650 30.300 -0.294 0.000 0.877 93 R HN 0.245 nan 8.270 nan 0.000 0.441 94 F N 1.435 121.321 119.950 -0.106 0.000 2.333 94 F HA -0.031 4.498 4.527 0.003 0.000 0.300 94 F C 2.262 177.955 175.800 -0.178 0.000 1.083 94 F CA 0.485 58.401 58.000 -0.140 0.000 1.395 94 F CB -0.733 38.162 39.000 -0.175 0.000 1.056 94 F HN -0.091 nan 8.300 nan 0.000 0.529 95 L N -0.245 120.931 121.223 -0.079 0.000 2.187 95 L HA -0.226 4.116 4.340 0.003 0.000 0.213 95 L C 2.092 178.982 176.870 0.033 0.000 1.100 95 L CA 1.232 56.027 54.840 -0.075 0.000 0.765 95 L CB -0.683 41.349 42.059 -0.045 0.000 0.904 95 L HN 0.197 nan 8.230 nan 0.000 0.437 96 E N -0.168 120.065 120.200 0.056 0.000 2.219 96 E HA -0.219 4.133 4.350 0.003 0.000 0.198 96 E C 1.721 178.382 176.600 0.102 0.000 0.998 96 E CA 0.871 57.317 56.400 0.077 0.000 0.818 96 E CB 0.034 29.790 29.700 0.093 0.000 0.741 96 E HN 0.437 nan 8.360 nan 0.000 0.477 97 E N 0.015 120.276 120.200 0.101 0.000 2.442 97 E HA 0.023 4.375 4.350 0.003 0.000 0.195 97 E C 0.742 177.372 176.600 0.050 0.000 1.030 97 E CA 0.203 56.671 56.400 0.114 0.000 0.869 97 E CB 0.369 30.125 29.700 0.093 0.000 0.857 97 E HN 0.106 nan 8.360 nan 0.000 0.505 98 G N 1.928 110.737 108.800 0.015 0.000 2.393 98 G HA2 0.169 4.131 3.960 0.003 0.000 0.311 98 G HA3 0.169 4.131 3.960 0.003 0.000 0.311 98 G C 0.171 175.070 174.900 -0.001 0.000 1.067 98 G CA -0.410 44.647 45.100 -0.071 0.000 1.000 98 G HN 0.264 nan 8.290 nan 0.000 0.422 99 H N 1.220 120.312 119.070 0.037 0.000 2.665 99 H HA 0.242 4.800 4.556 0.003 0.000 0.248 99 H C -0.388 174.973 175.328 0.055 0.000 1.175 99 H CA -0.588 55.492 56.048 0.052 0.000 0.952 99 H CB 0.335 30.125 29.762 0.047 0.000 1.883 99 H HN 0.307 nan 8.280 nan 0.000 0.623 100 Q N 1.749 121.515 119.800 -0.058 0.000 2.392 100 Q HA 0.272 4.614 4.340 0.003 0.000 0.262 100 Q C 0.181 176.225 176.000 0.074 0.000 1.003 100 Q CA -0.089 55.715 55.803 0.002 0.000 0.888 100 Q CB 2.081 30.795 28.738 -0.039 0.000 1.260 100 Q HN 0.433 nan 8.270 nan 0.000 0.435 101 L N 1.990 123.265 121.223 0.086 0.000 2.360 101 L HA 0.358 4.700 4.340 0.003 0.000 0.271 101 L C 0.480 177.395 176.870 0.074 0.000 1.057 101 L CA -0.879 54.022 54.840 0.101 0.000 0.803 101 L CB 0.691 42.827 42.059 0.127 0.000 1.207 101 L HN 0.388 nan 8.230 nan 0.000 0.445 102 I N 0.953 121.567 120.570 0.074 0.000 2.754 102 I HA -0.066 4.106 4.170 0.003 0.000 0.285 102 I C 0.392 176.539 176.117 0.051 0.000 1.166 102 I CA 0.148 61.483 61.300 0.057 0.000 1.417 102 I CB 0.355 38.389 38.000 0.057 0.000 1.382 102 I HN 0.649 nan 8.210 nan 0.000 0.588 103 D N 3.656 124.079 120.400 0.038 0.000 2.531 103 D HA 0.255 4.897 4.640 0.003 0.000 0.239 103 D C 1.093 177.415 176.300 0.037 0.000 1.144 103 D CA 1.519 55.541 54.000 0.036 0.000 0.869 103 D CB 0.373 41.189 40.800 0.026 0.000 1.160 103 D HN 0.819 nan 8.370 nan 0.000 0.484 104 G N 2.562 111.393 108.800 0.051 0.000 2.159 104 G HA2 -0.313 3.649 3.960 0.003 0.000 0.256 104 G HA3 -0.313 3.649 3.960 0.003 0.000 0.256 104 G C 1.109 176.032 174.900 0.037 0.000 0.977 104 G CA 0.632 45.764 45.100 0.054 0.000 0.652 104 G HN 0.824 nan 8.290 nan 0.000 0.531 105 A N -0.254 122.593 122.820 0.044 0.000 1.873 105 A HA 0.309 4.631 4.320 0.003 0.000 0.215 105 A C 1.960 179.530 177.584 -0.023 0.000 1.186 105 A CA 2.072 54.109 52.037 0.001 0.000 0.616 105 A CB -0.443 18.579 19.000 0.036 0.000 0.823 105 A HN 1.120 nan 8.150 nan 0.000 0.442 106 F N 1.143 121.057 119.950 -0.060 0.000 2.102 106 F HA -0.204 4.325 4.527 0.004 0.000 0.298 106 F C 1.859 177.554 175.800 -0.175 0.000 1.105 106 F CA 2.215 60.160 58.000 -0.091 0.000 1.239 106 F CB -0.110 38.888 39.000 -0.004 0.000 0.991 106 F HN 0.230 nan 8.300 nan 0.000 0.474 107 D N 0.301 120.746 120.400 0.076 0.000 2.117 107 D HA -0.173 4.469 4.640 0.003 0.000 0.198 107 D C 2.230 178.475 176.300 -0.093 0.000 0.982 107 D CA 1.385 55.393 54.000 0.013 0.000 0.828 107 D CB -0.689 40.181 40.800 0.117 0.000 0.967 107 D HN 0.359 nan 8.370 nan 0.000 0.464 108 L N 0.606 121.780 121.223 -0.083 0.000 1.989 108 L HA -0.167 4.175 4.340 0.003 0.000 0.211 108 L C 2.059 178.761 176.870 -0.281 0.000 1.071 108 L CA 1.408 56.170 54.840 -0.131 0.000 0.749 108 L CB -0.309 41.613 42.059 -0.228 0.000 0.890 108 L HN -0.058 nan 8.230 nan 0.000 0.431 109 I N -0.723 119.560 120.570 -0.478 0.000 2.226 109 I HA -0.257 3.915 4.170 0.003 0.000 0.245 109 I C 2.749 178.322 176.117 -0.907 0.000 1.100 109 I CA 1.685 62.566 61.300 -0.698 0.000 1.374 109 I CB -1.494 36.052 38.000 -0.756 0.000 1.057 109 I HN 0.413 nan 8.210 nan 0.000 0.413 110 S N 1.131 116.131 115.700 -1.167 0.000 2.359 110 S HA -0.188 4.284 4.470 0.003 0.000 0.224 110 S C 1.824 176.157 174.600 -0.444 0.000 1.035 110 S CA 1.660 59.168 58.200 -1.154 0.000 1.018 110 S CB -0.156 62.466 63.200 -0.962 0.000 0.876 110 S HN 0.429 nan 8.310 nan 0.000 0.448 111 N N 1.329 119.881 118.700 -0.246 0.000 2.120 111 N HA 0.020 4.762 4.740 0.003 0.000 0.188 111 N C 1.750 177.273 175.510 0.021 0.000 1.024 111 N CA 1.124 54.147 53.050 -0.044 0.000 0.852 111 N CB -0.587 37.960 38.487 0.100 0.000 1.003 111 N HN 0.412 nan 8.380 nan 0.000 0.424 112 L N 0.991 122.217 121.223 0.005 0.000 2.217 112 L HA -0.063 4.279 4.340 0.003 0.000 0.211 112 L C 2.480 179.435 176.870 0.141 0.000 1.107 112 L CA 0.660 55.596 54.840 0.160 0.000 0.783 112 L CB -0.354 41.756 42.059 0.085 0.000 0.919 112 L HN 0.214 nan 8.230 nan 0.000 0.442 113 Q N 0.813 120.578 119.800 -0.058 0.000 2.170 113 Q HA -0.234 4.108 4.340 0.003 0.000 0.203 113 Q C 1.859 177.864 176.000 0.009 0.000 0.976 113 Q CA 1.567 57.341 55.803 -0.048 0.000 0.858 113 Q CB 0.017 28.712 28.738 -0.070 0.000 0.907 113 Q HN 0.607 nan 8.270 nan 0.000 0.433 114 Q N -0.712 119.093 119.800 0.007 0.000 2.436 114 Q HA -0.088 4.254 4.340 0.003 0.000 0.209 114 Q C 1.170 177.147 176.000 -0.038 0.000 0.965 114 Q CA 0.829 56.628 55.803 -0.006 0.000 0.910 114 Q CB 0.283 29.018 28.738 -0.006 0.000 0.980 114 Q HN 0.465 nan 8.270 nan 0.000 0.491 115 Q N -1.545 118.228 119.800 -0.043 0.000 2.143 115 Q HA 0.211 4.553 4.340 0.003 0.000 0.242 115 Q C -0.622 175.027 176.000 -0.586 0.000 0.790 115 Q CA -0.040 55.591 55.803 -0.287 0.000 0.954 115 Q CB 1.150 29.672 28.738 -0.359 0.000 1.155 115 Q HN 0.097 nan 8.270 nan 0.000 0.474 116 F N 0.294 120.274 119.950 0.049 0.000 2.629 116 F HA 0.366 4.895 4.527 0.003 0.000 0.316 116 F C -0.447 175.396 175.800 0.072 0.000 1.081 116 F CA -1.289 56.762 58.000 0.085 0.000 0.954 116 F CB 1.289 40.362 39.000 0.122 0.000 1.337 116 F HN -0.255 nan 8.300 nan 0.000 0.474 117 D N 2.680 123.269 120.400 0.315 0.000 2.280 117 D HA 0.397 5.039 4.640 0.003 0.000 0.243 117 D C -0.587 175.858 176.300 0.241 0.000 1.129 117 D CA 0.053 54.181 54.000 0.213 0.000 0.848 117 D CB 1.315 42.287 40.800 0.288 0.000 1.107 117 D HN 0.264 nan 8.370 nan 0.000 0.471 118 L N 2.628 123.867 121.223 0.027 0.000 2.309 118 L HA 0.448 4.790 4.340 0.003 0.000 0.282 118 L C -0.618 176.306 176.870 0.091 0.000 1.036 118 L CA -0.845 54.097 54.840 0.171 0.000 0.806 118 L CB 0.646 42.664 42.059 -0.068 0.000 1.220 118 L HN 0.272 nan 8.230 nan 0.000 0.429 119 Y N 2.316 122.958 120.300 0.569 0.000 2.576 119 Y HA 0.529 5.080 4.550 0.003 0.000 0.346 119 Y C -0.112 175.992 175.900 0.339 0.000 1.018 119 Y CA -0.941 57.430 58.100 0.452 0.000 1.050 119 Y CB 2.370 41.094 38.460 0.441 0.000 1.280 119 Y HN 0.264 nan 8.280 nan 0.000 0.474 120 I N 3.356 124.034 120.570 0.180 0.000 2.377 120 I HA 0.412 4.584 4.170 0.003 0.000 0.293 120 I C -0.770 175.472 176.117 0.209 0.000 0.987 120 I CA -0.912 60.371 61.300 -0.028 0.000 1.185 120 I CB 1.467 39.216 38.000 -0.419 0.000 1.341 120 I HN 0.409 nan 8.210 nan 0.000 0.455 121 V N 2.583 122.633 119.914 0.226 0.000 2.409 121 V HA 0.728 4.850 4.120 0.003 0.000 0.290 121 V C -0.394 175.772 176.094 0.120 0.000 1.017 121 V CA -0.282 62.197 62.300 0.297 0.000 0.841 121 V CB 1.393 33.423 31.823 0.345 0.000 1.003 121 V HN 0.850 nan 8.190 nan 0.000 0.426 122 T N 3.336 117.924 114.554 0.056 0.000 2.971 122 T HA 0.478 4.830 4.350 0.003 0.000 0.304 122 T C -0.885 173.723 174.700 -0.154 0.000 1.038 122 T CA -0.454 61.598 62.100 -0.081 0.000 1.007 122 T CB 1.441 70.250 68.868 -0.098 0.000 1.055 122 T HN 0.750 nan 8.240 nan 0.000 0.451 123 N N 2.731 121.302 118.700 -0.215 0.000 2.430 123 N HA 0.682 5.424 4.740 0.003 0.000 0.265 123 N C 0.418 175.838 175.510 -0.149 0.000 1.100 123 N CA 0.445 53.372 53.050 -0.205 0.000 0.961 123 N CB 1.400 39.761 38.487 -0.210 0.000 1.075 123 N HN 1.060 nan 8.380 nan 0.000 0.478 124 G N -0.432 108.311 108.800 -0.094 0.000 2.323 124 G HA2 0.172 4.134 3.960 0.003 0.000 0.291 124 G HA3 0.172 4.134 3.960 0.003 0.000 0.291 124 G C -1.683 173.215 174.900 -0.003 0.000 1.278 124 G CA -0.653 44.414 45.100 -0.054 0.000 0.860 124 G HN 0.280 nan 8.290 nan 0.000 0.504 125 V N 1.233 121.166 119.914 0.031 0.000 2.465 125 V HA 0.456 4.578 4.120 0.003 0.000 0.279 125 V C 1.704 177.856 176.094 0.095 0.000 1.045 125 V CA 0.731 63.072 62.300 0.069 0.000 0.938 125 V CB 1.183 33.061 31.823 0.092 0.000 0.986 125 V HN 1.002 nan 8.190 nan 0.000 0.467 126 S N 3.163 118.945 115.700 0.137 0.000 2.353 126 S HA -0.252 4.220 4.470 0.003 0.000 0.222 126 S C 1.915 176.700 174.600 0.307 0.000 1.035 126 S CA 2.057 60.401 58.200 0.239 0.000 1.025 126 S CB -0.418 62.931 63.200 0.248 0.000 0.902 126 S HN 0.964 nan 8.310 nan 0.000 0.440 127 H N 0.171 119.331 119.070 0.150 0.000 2.352 127 H HA -0.077 4.481 4.556 0.003 0.000 0.299 127 H C 1.997 177.397 175.328 0.120 0.000 1.097 127 H CA 1.982 58.103 56.048 0.121 0.000 1.311 127 H CB -0.599 29.193 29.762 0.050 0.000 1.377 127 H HN 0.439 nan 8.280 nan 0.000 0.504 128 T N 1.460 116.046 114.554 0.053 0.000 2.708 128 T HA -0.133 4.219 4.350 0.003 0.000 0.266 128 T C 2.091 176.774 174.700 -0.029 0.000 1.037 128 T CA 1.308 63.412 62.100 0.006 0.000 1.146 128 T CB -0.053 68.866 68.868 0.084 0.000 0.865 128 T HN 0.362 nan 8.240 nan 0.000 0.435 129 Q N 0.032 119.821 119.800 -0.018 0.000 2.083 129 Q HA 0.000 4.342 4.340 0.003 0.000 0.198 129 Q C 2.132 178.057 176.000 -0.126 0.000 0.969 129 Q CA 1.427 57.177 55.803 -0.087 0.000 0.838 129 Q CB -0.639 28.006 28.738 -0.155 0.000 0.900 129 Q HN 0.656 nan 8.270 nan 0.000 0.436 130 Y N 1.381 121.642 120.300 -0.065 0.000 2.145 130 Y HA -0.233 4.318 4.550 0.003 0.000 0.286 130 Y C 2.630 178.438 175.900 -0.153 0.000 1.145 130 Y CA 1.687 59.740 58.100 -0.079 0.000 1.148 130 Y CB -0.129 38.272 38.460 -0.097 0.000 0.981 130 Y HN 0.084 nan 8.280 nan 0.000 0.507 131 K N 0.618 120.961 120.400 -0.095 0.000 2.032 131 K HA -0.227 4.095 4.320 0.003 0.000 0.209 131 K C 2.126 178.693 176.600 -0.055 0.000 1.048 131 K CA 1.737 57.934 56.287 -0.150 0.000 0.927 131 K CB -0.135 32.195 32.500 -0.284 0.000 0.712 131 K HN 0.198 nan 8.250 nan 0.000 0.441 132 R N 0.317 120.812 120.500 -0.010 0.000 2.081 132 R HA -0.089 4.253 4.340 0.003 0.000 0.235 132 R C 2.456 178.805 176.300 0.081 0.000 1.131 132 R CA 1.518 57.659 56.100 0.069 0.000 0.960 132 R CB -0.361 29.991 30.300 0.086 0.000 0.856 132 R HN 0.232 nan 8.270 nan 0.000 0.436 133 L N 0.141 121.400 121.223 0.059 0.000 2.056 133 L HA -0.161 4.181 4.340 0.003 0.000 0.207 133 L C 2.636 179.615 176.870 0.182 0.000 1.078 133 L CA 1.383 56.298 54.840 0.125 0.000 0.749 133 L CB -0.285 41.842 42.059 0.112 0.000 0.901 133 L HN 0.152 nan 8.230 nan 0.000 0.433 134 R N -0.142 120.406 120.500 0.079 0.000 2.066 134 R HA -0.142 4.200 4.340 0.003 0.000 0.232 134 R C 1.875 178.169 176.300 -0.010 0.000 1.131 134 R CA 1.573 57.676 56.100 0.005 0.000 0.955 134 R CB -0.406 29.788 30.300 -0.177 0.000 0.851 134 R HN 0.328 nan 8.270 nan 0.000 0.432 135 D N 0.189 120.541 120.400 -0.080 0.000 2.218 135 D HA -0.110 4.532 4.640 0.003 0.000 0.204 135 D C 1.846 178.016 176.300 -0.217 0.000 0.976 135 D CA 1.554 55.406 54.000 -0.247 0.000 0.853 135 D CB -0.158 40.380 40.800 -0.437 0.000 0.939 135 D HN 0.229 nan 8.370 nan 0.000 0.481 136 S N -0.957 114.758 115.700 0.026 0.000 2.522 136 S HA 0.172 4.643 4.470 0.003 0.000 0.227 136 S C 1.838 176.570 174.600 0.221 0.000 0.986 136 S CA 0.788 59.087 58.200 0.166 0.000 0.929 136 S CB 0.137 63.474 63.200 0.228 0.000 0.769 136 S HN 0.314 nan 8.310 nan 0.000 0.529 137 G N 0.951 109.883 108.800 0.220 0.000 2.179 137 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 137 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 137 G C 0.539 175.750 174.900 0.519 0.000 0.977 137 G CA 0.457 45.764 45.100 0.345 0.000 0.641 137 G HN 0.524 nan 8.290 nan 0.000 0.533 138 L N -0.824 120.680 121.223 0.469 0.000 2.375 138 L HA 0.257 4.599 4.340 0.003 0.000 0.215 138 L C 2.402 179.597 176.870 0.541 0.000 1.108 138 L CA 0.785 55.956 54.840 0.551 0.000 0.830 138 L CB -0.395 41.940 42.059 0.459 0.000 0.959 138 L HN 0.289 nan 8.230 nan 0.000 0.457 139 F N 3.038 123.139 119.950 0.253 0.000 2.063 139 F HA -0.198 4.331 4.527 0.003 0.000 0.298 139 F C -0.559 175.327 175.800 0.144 0.000 1.109 139 F CA 1.823 59.945 58.000 0.203 0.000 1.212 139 F CB -1.358 37.705 39.000 0.106 0.000 0.973 139 F HN 0.083 nan 8.300 nan 0.000 0.480 140 P HA -0.103 nan 4.420 nan 0.000 0.234 140 P C 1.044 178.044 177.300 -0.500 0.000 1.167 140 P CA 1.244 64.132 63.100 -0.355 0.000 0.763 140 P CB -0.532 30.956 31.700 -0.354 0.000 0.835 141 F N -1.816 117.978 119.950 -0.259 0.000 2.780 141 F HA 0.178 4.707 4.527 0.003 0.000 0.299 141 F C 0.914 176.300 175.800 -0.690 0.000 1.146 141 F CA 0.120 57.823 58.000 -0.495 0.000 1.428 141 F CB -0.601 37.998 39.000 -0.669 0.000 1.115 141 F HN -0.233 nan 8.300 nan 0.000 0.583 142 F N -0.127 119.706 119.950 -0.195 0.000 2.443 142 F HA 0.381 4.909 4.527 0.003 0.000 0.335 142 F C 1.325 176.913 175.800 -0.354 0.000 1.104 142 F CA -1.107 56.735 58.000 -0.263 0.000 1.013 142 F CB 1.162 40.009 39.000 -0.254 0.000 1.136 142 F HN -0.429 nan 8.300 nan 0.000 0.470 143 K N 0.396 120.627 120.400 -0.282 0.000 2.032 143 K HA -0.081 4.241 4.320 0.003 0.000 0.209 143 K C 0.162 176.639 176.600 -0.205 0.000 1.048 143 K CA 1.461 57.558 56.287 -0.317 0.000 0.927 143 K CB -0.141 31.991 32.500 -0.613 0.000 0.712 143 K HN 0.594 nan 8.250 nan 0.000 0.441 144 D N -2.145 118.113 120.400 -0.236 0.000 2.639 144 D HA 0.402 5.044 4.640 0.003 0.000 0.271 144 D C -1.325 174.782 176.300 -0.321 0.000 1.254 144 D CA -0.540 53.361 54.000 -0.166 0.000 0.810 144 D CB 1.632 42.439 40.800 0.011 0.000 1.351 144 D HN -0.135 nan 8.370 nan 0.000 0.427 145 I N 1.499 121.718 120.570 -0.585 0.000 2.548 145 I HA 0.324 4.496 4.170 0.003 0.000 0.287 145 I C -1.108 174.672 176.117 -0.561 0.000 1.103 145 I CA -0.645 60.369 61.300 -0.476 0.000 1.049 145 I CB 1.684 39.518 38.000 -0.277 0.000 1.232 145 I HN 0.150 nan 8.210 nan 0.000 0.429 146 F N 6.110 126.122 119.950 0.105 0.000 2.359 146 F HA 0.387 4.916 4.527 0.002 0.000 0.370 146 F C 0.051 175.930 175.800 0.131 0.000 1.077 146 F CA -0.830 57.249 58.000 0.132 0.000 1.136 146 F CB 1.117 40.160 39.000 0.072 0.000 1.387 146 F HN -0.014 nan 8.300 nan 0.000 0.468 147 V N 2.588 122.626 119.914 0.207 0.000 2.530 147 V HA 0.083 4.205 4.120 0.003 0.000 0.282 147 V C 1.240 177.429 176.094 0.157 0.000 1.048 147 V CA 0.181 62.550 62.300 0.115 0.000 0.997 147 V CB 1.291 33.141 31.823 0.046 0.000 0.987 147 V HN 0.874 nan 8.190 nan 0.000 0.477 148 S N 2.908 118.659 115.700 0.086 0.000 2.372 148 S HA -0.309 4.163 4.470 0.003 0.000 0.227 148 S C 1.686 176.294 174.600 0.014 0.000 1.044 148 S CA 1.894 60.121 58.200 0.045 0.000 1.050 148 S CB -0.498 62.627 63.200 -0.125 0.000 0.901 148 S HN 0.847 nan 8.310 nan 0.000 0.447 149 E N 1.206 121.411 120.200 0.008 0.000 2.130 149 E HA -0.234 4.118 4.350 0.003 0.000 0.196 149 E C 1.075 177.667 176.600 -0.013 0.000 0.998 149 E CA 1.587 57.986 56.400 -0.002 0.000 0.806 149 E CB -0.232 29.486 29.700 0.029 0.000 0.738 149 E HN 0.581 nan 8.360 nan 0.000 0.459 150 D N -0.845 119.570 120.400 0.024 0.000 2.317 150 D HA -0.078 4.564 4.640 0.003 0.000 0.211 150 D C 1.793 178.018 176.300 -0.126 0.000 0.966 150 D CA 1.429 55.441 54.000 0.021 0.000 0.876 150 D CB 0.176 41.059 40.800 0.138 0.000 0.927 150 D HN 0.344 nan 8.370 nan 0.000 0.519 151 T N -3.974 110.412 114.554 -0.279 0.000 3.014 151 T HA 0.328 4.679 4.350 0.003 0.000 0.250 151 T C 1.729 176.114 174.700 -0.526 0.000 1.060 151 T CA 0.808 62.441 62.100 -0.778 0.000 1.040 151 T CB 0.790 69.180 68.868 -0.797 0.000 0.971 151 T HN 0.133 nan 8.240 nan 0.000 0.497 152 G N 0.734 109.298 108.800 -0.394 0.000 2.199 152 G HA2 -0.166 3.796 3.960 0.003 0.000 0.254 152 G HA3 -0.166 3.796 3.960 0.003 0.000 0.254 152 G C -0.077 174.293 174.900 -0.882 0.000 0.982 152 G CA 0.327 45.054 45.100 -0.622 0.000 0.632 152 G HN 0.573 nan 8.290 nan 0.000 0.529 153 F N -0.151 119.759 119.950 -0.067 0.000 2.814 153 F HA 0.803 5.331 4.527 0.003 0.000 0.353 153 F C 0.287 176.078 175.800 -0.015 0.000 1.177 153 F CA -0.389 57.606 58.000 -0.009 0.000 1.036 153 F CB 1.098 40.112 39.000 0.023 0.000 1.455 153 F HN 0.338 nan 8.300 nan 0.000 0.520 154 Q N -0.096 119.789 119.800 0.142 0.000 2.435 154 Q HA 0.425 4.767 4.340 0.003 0.000 0.282 154 Q C -1.907 173.891 176.000 -0.335 0.000 1.020 154 Q CA -1.306 54.362 55.803 -0.225 0.000 0.820 154 Q CB 2.300 30.960 28.738 -0.131 0.000 1.436 154 Q HN 0.477 nan 8.270 nan 0.000 0.395 155 K N 1.652 121.614 120.400 -0.730 0.000 2.489 155 K HA 0.058 4.380 4.320 0.003 0.000 0.278 155 K C -1.788 174.750 176.600 -0.103 0.000 1.000 155 K CA -0.760 55.294 56.287 -0.389 0.000 1.012 155 K CB 0.451 32.708 32.500 -0.406 0.000 0.903 155 K HN 0.452 nan 8.250 nan 0.000 0.485 156 P HA 0.054 nan 4.420 nan 0.000 0.258 156 P C -0.346 177.099 177.300 0.242 0.000 1.416 156 P CA 0.082 63.296 63.100 0.191 0.000 0.927 156 P CB 0.344 32.102 31.700 0.098 0.000 1.444 157 M N 0.496 120.188 119.600 0.153 0.000 2.252 157 M HA 0.041 4.523 4.480 0.003 0.000 0.348 157 M C 1.913 178.303 176.300 0.150 0.000 1.334 157 M CA 0.328 55.695 55.300 0.111 0.000 1.071 157 M CB 0.730 33.377 32.600 0.077 0.000 1.763 157 M HN -0.165 nan 8.290 nan 0.000 0.452 158 K N 2.566 123.002 120.400 0.061 0.000 2.113 158 K HA -0.218 4.104 4.320 0.003 0.000 0.208 158 K C 1.109 177.637 176.600 -0.120 0.000 1.047 158 K CA 2.081 58.380 56.287 0.020 0.000 0.928 158 K CB 0.201 32.686 32.500 -0.026 0.000 0.716 158 K HN 0.658 nan 8.250 nan 0.000 0.446 159 E N -0.623 119.398 120.200 -0.297 0.000 2.208 159 E HA -0.160 4.192 4.350 0.003 0.000 0.193 159 E C 1.568 177.813 176.600 -0.591 0.000 0.988 159 E CA 1.036 57.034 56.400 -0.669 0.000 0.828 159 E CB -0.272 28.581 29.700 -1.412 0.000 0.763 159 E HN 0.435 nan 8.360 nan 0.000 0.478 160 Y N 0.069 120.123 120.300 -0.410 0.000 2.114 160 Y HA -0.246 4.307 4.550 0.004 0.000 0.284 160 Y C 1.593 177.194 175.900 -0.499 0.000 1.143 160 Y CA 1.592 59.496 58.100 -0.327 0.000 1.135 160 Y CB -0.290 37.967 38.460 -0.339 0.000 0.980 160 Y HN -0.018 nan 8.280 nan 0.000 0.499 161 F N 0.735 120.416 119.950 -0.449 0.000 2.186 161 F HA -0.210 4.319 4.527 0.003 0.000 0.299 161 F C 2.204 177.227 175.800 -1.295 0.000 1.090 161 F CA 1.536 58.973 58.000 -0.939 0.000 1.307 161 F CB -0.710 37.835 39.000 -0.759 0.000 1.019 161 F HN 0.126 nan 8.300 nan 0.000 0.489 162 N N -0.623 117.723 118.700 -0.591 0.000 2.120 162 N HA -0.251 4.491 4.740 0.003 0.000 0.188 162 N C 1.819 177.094 175.510 -0.393 0.000 1.024 162 N CA 1.245 54.049 53.050 -0.409 0.000 0.852 162 N CB -0.925 37.426 38.487 -0.227 0.000 1.003 162 N HN 0.348 nan 8.380 nan 0.000 0.424 163 Y N 1.521 121.515 120.300 -0.510 0.000 2.165 163 Y HA -0.204 4.349 4.550 0.005 0.000 0.286 163 Y C 2.238 177.734 175.900 -0.674 0.000 1.155 163 Y CA 1.268 59.099 58.100 -0.449 0.000 1.164 163 Y CB -0.176 38.083 38.460 -0.336 0.000 0.978 163 Y HN -0.186 nan 8.280 nan 0.000 0.513 164 V N -0.463 118.954 119.914 -0.829 0.000 2.270 164 V HA -0.290 3.832 4.120 0.003 0.000 0.245 164 V C 2.111 177.732 176.094 -0.789 0.000 1.043 164 V CA 1.916 63.495 62.300 -1.201 0.000 1.014 164 V CB -0.863 30.240 31.823 -1.200 0.000 0.645 164 V HN 0.327 nan 8.190 nan 0.000 0.447 165 F N 0.821 120.319 119.950 -0.754 0.000 2.171 165 F HA -0.125 4.403 4.527 0.003 0.000 0.300 165 F C 2.446 177.879 175.800 -0.612 0.000 1.090 165 F CA 1.008 58.430 58.000 -0.962 0.000 1.293 165 F CB -1.261 37.059 39.000 -1.133 0.000 1.013 165 F HN 0.284 nan 8.300 nan 0.000 0.486 166 E N -0.121 119.918 120.200 -0.269 0.000 2.219 166 E HA -0.208 4.144 4.350 0.003 0.000 0.198 166 E C 1.550 178.043 176.600 -0.179 0.000 0.998 166 E CA 1.086 57.361 56.400 -0.210 0.000 0.818 166 E CB -0.196 29.346 29.700 -0.264 0.000 0.741 166 E HN 0.399 nan 8.360 nan 0.000 0.477 167 R N 0.030 120.391 120.500 -0.232 0.000 2.507 167 R HA 0.288 4.630 4.340 0.003 0.000 0.298 167 R C -0.140 176.192 176.300 0.054 0.000 0.999 167 R CA -0.106 55.957 56.100 -0.062 0.000 1.082 167 R CB 0.608 30.905 30.300 -0.005 0.000 1.246 167 R HN 0.041 nan 8.270 nan 0.000 0.553 168 I N 3.080 123.626 120.570 -0.040 0.000 2.354 168 I HA 0.269 4.441 4.170 0.003 0.000 0.286 168 I C -2.164 174.036 176.117 0.138 0.000 1.007 168 I CA -2.595 58.719 61.300 0.024 0.000 1.167 168 I CB 1.720 39.655 38.000 -0.109 0.000 1.320 168 I HN -0.224 nan 8.210 nan 0.000 0.458 169 P HA 0.024 nan 4.420 nan 0.000 0.268 169 P C -0.641 176.749 177.300 0.150 0.000 1.204 169 P CA 0.137 63.325 63.100 0.148 0.000 0.768 169 P CB 0.582 32.368 31.700 0.143 0.000 0.842 170 Q N -0.425 119.445 119.800 0.116 0.000 2.493 170 Q HA -0.232 4.110 4.340 0.003 0.000 0.278 170 Q C -0.358 175.694 176.000 0.086 0.000 1.216 170 Q CA 0.684 56.534 55.803 0.078 0.000 0.875 170 Q CB -3.067 25.700 28.738 0.048 0.000 1.262 170 Q HN 0.646 nan 8.270 nan 0.000 0.468 171 F N 1.037 120.973 119.950 -0.023 0.000 2.538 171 F HA 0.255 4.783 4.527 0.002 0.000 0.371 171 F C 0.355 176.104 175.800 -0.085 0.000 1.087 171 F CA 0.600 58.559 58.000 -0.068 0.000 1.250 171 F CB 0.758 39.687 39.000 -0.119 0.000 1.110 171 F HN 0.050 nan 8.300 nan 0.000 0.570 172 S N 5.450 120.566 115.700 -0.974 0.000 2.774 172 S HA 0.560 5.032 4.470 0.003 0.000 0.297 172 S C 0.565 174.565 174.600 -0.999 0.000 1.143 172 S CA -0.202 57.540 58.200 -0.764 0.000 1.090 172 S CB 0.944 64.011 63.200 -0.221 0.000 1.019 172 S HN 1.026 nan 8.310 nan 0.000 0.482 173 A N 3.508 125.626 122.820 -1.171 0.000 1.948 173 A HA -0.132 4.190 4.320 0.003 0.000 0.220 173 A C 1.844 179.246 177.584 -0.303 0.000 1.177 173 A CA 2.022 53.643 52.037 -0.694 0.000 0.636 173 A CB -0.707 18.087 19.000 -0.344 0.000 0.815 173 A HN 0.895 nan 8.150 nan 0.000 0.449 174 E N -0.984 119.061 120.200 -0.259 0.000 2.153 174 E HA -0.229 4.123 4.350 0.003 0.000 0.194 174 E C 0.694 177.043 176.600 -0.419 0.000 0.988 174 E CA 1.268 57.486 56.400 -0.305 0.000 0.811 174 E CB -0.093 29.388 29.700 -0.366 0.000 0.746 174 E HN 0.850 nan 8.360 nan 0.000 0.466 175 H N -1.003 118.008 119.070 -0.098 0.000 2.487 175 H HA 0.260 4.818 4.556 0.004 0.000 0.290 175 H C -0.862 174.588 175.328 0.202 0.000 1.081 175 H CA 0.072 56.133 56.048 0.023 0.000 1.116 175 H CB 0.868 30.605 29.762 -0.042 0.000 1.560 175 H HN -0.122 nan 8.280 nan 0.000 0.548 176 T N 1.208 115.897 114.554 0.225 0.000 2.841 176 T HA 0.448 4.800 4.350 0.003 0.000 0.283 176 T C -1.006 173.750 174.700 0.092 0.000 1.000 176 T CA -0.680 61.529 62.100 0.181 0.000 0.977 176 T CB 2.064 71.001 68.868 0.116 0.000 0.979 176 T HN 0.023 nan 8.240 nan 0.000 0.446 177 L N 3.454 124.611 121.223 -0.111 0.000 2.385 177 L HA 0.730 5.072 4.340 0.003 0.000 0.273 177 L C -1.140 175.634 176.870 -0.160 0.000 0.990 177 L CA -0.892 53.768 54.840 -0.300 0.000 0.821 177 L CB 1.465 43.014 42.059 -0.850 0.000 1.279 177 L HN 0.768 nan 8.230 nan 0.000 0.412 178 I N 5.163 125.686 120.570 -0.078 0.000 2.359 178 I HA 0.522 4.694 4.170 0.003 0.000 0.294 178 I C -1.174 174.877 176.117 -0.111 0.000 0.987 178 I CA -0.512 60.764 61.300 -0.040 0.000 1.225 178 I CB 1.045 39.107 38.000 0.103 0.000 1.366 178 I HN 0.626 nan 8.210 nan 0.000 0.466 179 I N 7.673 128.117 120.570 -0.210 0.000 2.411 179 I HA 0.717 4.889 4.170 0.003 0.000 0.284 179 I C 0.222 176.319 176.117 -0.033 0.000 1.012 179 I CA 0.037 61.216 61.300 -0.202 0.000 1.119 179 I CB 1.512 39.199 38.000 -0.522 0.000 1.261 179 I HN 0.637 nan 8.210 nan 0.000 0.448 180 G N 3.571 112.418 108.800 0.079 0.000 2.649 180 G HA2 0.355 4.317 3.960 0.003 0.000 0.290 180 G HA3 0.355 4.317 3.960 0.003 0.000 0.290 180 G C -0.479 174.565 174.900 0.240 0.000 1.426 180 G CA -0.451 44.733 45.100 0.139 0.000 0.794 180 G HN 0.503 nan 8.290 nan 0.000 0.483 181 D N -1.484 119.047 120.400 0.220 0.000 2.367 181 D HA 0.050 4.692 4.640 0.003 0.000 0.207 181 D C 0.818 177.365 176.300 0.411 0.000 1.034 181 D CA 0.266 54.449 54.000 0.306 0.000 0.861 181 D CB 0.647 41.542 40.800 0.157 0.000 0.943 181 D HN 0.270 nan 8.370 nan 0.000 0.515 182 S N 0.498 116.322 115.700 0.207 0.000 2.422 182 S HA 0.298 4.770 4.470 0.003 0.000 0.298 182 S C 1.349 175.912 174.600 -0.061 0.000 1.118 182 S CA -0.719 57.533 58.200 0.088 0.000 1.083 182 S CB 0.667 63.879 63.200 0.020 0.000 0.971 182 S HN 0.142 nan 8.310 nan 0.000 0.478 183 L N 4.045 125.135 121.223 -0.220 0.000 2.042 183 L HA -0.115 4.227 4.340 0.003 0.000 0.210 183 L C 2.844 179.579 176.870 -0.226 0.000 1.076 183 L CA 1.909 56.490 54.840 -0.431 0.000 0.749 183 L CB -0.824 40.912 42.059 -0.539 0.000 0.893 183 L HN 0.846 nan 8.230 nan 0.000 0.432 184 T N -3.702 110.774 114.554 -0.129 0.000 2.894 184 T HA 0.072 4.424 4.350 0.003 0.000 0.258 184 T C 1.867 176.542 174.700 -0.042 0.000 1.043 184 T CA 0.639 62.690 62.100 -0.081 0.000 1.141 184 T CB -0.161 68.675 68.868 -0.055 0.000 0.873 184 T HN 0.257 nan 8.240 nan 0.000 0.449 185 A N 1.910 124.713 122.820 -0.028 0.000 1.878 185 A HA 0.057 4.379 4.320 0.003 0.000 0.213 185 A C 2.156 179.781 177.584 0.067 0.000 1.192 185 A CA 1.321 53.360 52.037 0.002 0.000 0.619 185 A CB -0.390 18.587 19.000 -0.037 0.000 0.837 185 A HN 0.465 nan 8.150 nan 0.000 0.446 186 D N -0.224 120.205 120.400 0.049 0.000 2.290 186 D HA 0.010 4.652 4.640 0.003 0.000 0.224 186 D C 1.976 178.295 176.300 0.032 0.000 0.967 186 D CA 0.761 54.819 54.000 0.096 0.000 0.893 186 D CB -0.203 40.650 40.800 0.088 0.000 1.037 186 D HN 0.259 nan 8.370 nan 0.000 0.477 187 I N 1.504 122.043 120.570 -0.052 0.000 2.193 187 I HA -0.131 4.041 4.170 0.003 0.000 0.240 187 I C 2.328 178.373 176.117 -0.120 0.000 1.084 187 I CA 0.992 62.227 61.300 -0.108 0.000 1.365 187 I CB -1.040 36.825 38.000 -0.225 0.000 1.064 187 I HN -0.027 nan 8.210 nan 0.000 0.410 188 K N 1.029 121.357 120.400 -0.120 0.000 2.057 188 K HA -0.140 4.182 4.320 0.003 0.000 0.207 188 K C 2.151 178.688 176.600 -0.105 0.000 1.049 188 K CA 1.578 57.801 56.287 -0.106 0.000 0.931 188 K CB -0.395 32.052 32.500 -0.088 0.000 0.714 188 K HN 0.370 nan 8.250 nan 0.000 0.440 189 G N 0.283 109.045 108.800 -0.064 0.000 2.459 189 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 189 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 189 G C 1.560 176.112 174.900 -0.580 0.000 1.183 189 G CA 1.169 46.209 45.100 -0.099 0.000 0.776 189 G HN 0.487 nan 8.290 nan 0.000 0.552 190 G N -0.069 108.479 108.800 -0.420 0.000 2.421 190 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 190 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 190 G C 1.752 176.495 174.900 -0.261 0.000 1.171 190 G CA 1.266 46.123 45.100 -0.404 0.000 0.775 190 G HN 0.505 nan 8.290 nan 0.000 0.543 191 Q N -0.370 119.322 119.800 -0.180 0.000 2.030 191 Q HA 0.000 4.342 4.340 0.003 0.000 0.204 191 Q C 2.651 178.582 176.000 -0.115 0.000 0.986 191 Q CA 1.233 56.963 55.803 -0.122 0.000 0.843 191 Q CB -0.253 28.421 28.738 -0.107 0.000 0.904 191 Q HN 0.506 nan 8.270 nan 0.000 0.420 192 L N -0.496 120.646 121.223 -0.136 0.000 2.131 192 L HA -0.117 4.224 4.340 0.003 0.000 0.210 192 L C 1.891 178.709 176.870 -0.086 0.000 1.092 192 L CA 0.817 55.598 54.840 -0.098 0.000 0.759 192 L CB -0.325 41.684 42.059 -0.085 0.000 0.903 192 L HN 0.193 nan 8.230 nan 0.000 0.435 193 A N -0.422 122.304 122.820 -0.156 0.000 2.370 193 A HA 0.408 4.730 4.320 0.003 0.000 0.238 193 A C 1.552 179.202 177.584 0.109 0.000 1.289 193 A CA 0.515 52.542 52.037 -0.016 0.000 0.885 193 A CB -0.431 18.477 19.000 -0.154 0.000 0.961 193 A HN 0.486 nan 8.150 nan 0.000 0.499 194 G N -0.862 107.945 108.800 0.012 0.000 2.147 194 G HA2 -0.203 3.759 3.960 0.003 0.000 0.244 194 G HA3 -0.203 3.759 3.960 0.003 0.000 0.244 194 G C -0.050 174.849 174.900 -0.001 0.000 1.005 194 G CA 0.396 45.501 45.100 0.009 0.000 0.713 194 G HN 0.477 nan 8.290 nan 0.000 0.515 195 L N 0.176 121.399 121.223 0.000 0.000 2.344 195 L HA 0.514 4.856 4.340 0.003 0.000 0.272 195 L C 0.085 176.952 176.870 -0.004 0.000 1.035 195 L CA -1.326 53.523 54.840 0.016 0.000 0.807 195 L CB 0.866 42.963 42.059 0.062 0.000 1.237 195 L HN -0.074 nan 8.230 nan 0.000 0.442 196 D N 0.889 121.308 120.400 0.032 0.000 2.382 196 D HA 0.293 4.935 4.640 0.003 0.000 0.240 196 D C 0.109 176.411 176.300 0.003 0.000 1.146 196 D CA 0.316 54.335 54.000 0.031 0.000 0.897 196 D CB 1.125 42.026 40.800 0.168 0.000 1.197 196 D HN 0.604 nan 8.370 nan 0.000 0.432 197 T N -2.110 112.442 114.554 -0.003 0.000 2.893 197 T HA 0.487 4.839 4.350 0.003 0.000 0.293 197 T C -0.760 174.002 174.700 0.103 0.000 1.027 197 T CA -0.938 61.171 62.100 0.015 0.000 0.988 197 T CB 1.144 70.001 68.868 -0.019 0.000 1.043 197 T HN 0.428 nan 8.240 nan 0.000 0.461 198 C N 5.108 124.477 119.300 0.115 0.000 2.322 198 C HA 0.716 5.178 4.460 0.003 0.000 0.324 198 C C -0.897 174.219 174.990 0.210 0.000 1.249 198 C CA -0.764 58.366 59.018 0.186 0.000 1.453 198 C CB -0.697 27.087 27.740 0.073 0.000 2.145 198 C HN 0.947 nan 8.230 nan 0.000 0.466 199 W N 8.111 129.432 121.300 0.034 0.000 2.332 199 W HA 0.540 5.202 4.660 0.003 0.000 0.306 199 W C -0.313 176.219 176.519 0.022 0.000 1.149 199 W CA -1.141 56.216 57.345 0.019 0.000 1.271 199 W CB 0.985 30.455 29.460 0.017 0.000 1.243 199 W HN 0.685 nan 8.180 nan 0.000 0.459 200 M N 7.072 126.702 119.600 0.049 0.000 2.193 200 M HA 0.184 4.666 4.480 0.003 0.000 0.342 200 M C -0.893 175.167 176.300 -0.401 0.000 1.413 200 M CA 0.454 55.681 55.300 -0.121 0.000 1.191 200 M CB -0.164 32.440 32.600 0.006 0.000 1.633 200 M HN 0.410 nan 8.290 nan 0.000 0.458 201 N N 6.590 124.961 118.700 -0.548 0.000 2.733 201 N HA 0.412 5.154 4.740 0.003 0.000 0.271 201 N C -2.403 172.874 175.510 -0.390 0.000 1.720 201 N CA -1.665 50.936 53.050 -0.748 0.000 0.803 201 N CB 0.962 38.526 38.487 -1.537 0.000 1.208 201 N HN 0.343 nan 8.380 nan 0.000 0.498 202 P HA -0.029 nan 4.420 nan 0.000 0.220 202 P C -0.153 177.079 177.300 -0.114 0.000 1.148 202 P CA 1.138 64.156 63.100 -0.135 0.000 0.803 202 P CB 0.460 32.113 31.700 -0.079 0.000 0.782 203 D N -0.572 119.757 120.400 -0.118 0.000 2.342 203 D HA 0.160 4.802 4.640 0.003 0.000 0.221 203 D C 0.748 176.997 176.300 -0.085 0.000 1.101 203 D CA -0.067 53.888 54.000 -0.074 0.000 0.837 203 D CB -0.419 40.357 40.800 -0.039 0.000 0.938 203 D HN 0.129 nan 8.370 nan 0.000 0.508 204 M N 0.157 119.669 119.600 -0.148 0.000 2.302 204 M HA -0.255 4.227 4.480 0.003 0.000 0.200 204 M C -0.318 175.941 176.300 -0.069 0.000 0.366 204 M CA 0.774 55.996 55.300 -0.131 0.000 0.440 204 M CB -1.553 31.005 32.600 -0.070 0.000 1.475 204 M HN -0.067 nan 8.290 nan 0.000 0.905 205 K N 1.832 122.188 120.400 -0.073 0.000 2.489 205 K HA 0.168 4.490 4.320 0.003 0.000 0.278 205 K C -1.724 174.975 176.600 0.164 0.000 1.000 205 K CA -0.895 55.433 56.287 0.068 0.000 1.012 205 K CB 0.100 32.700 32.500 0.168 0.000 0.903 205 K HN 0.136 nan 8.250 nan 0.000 0.485 206 P HA -0.027 nan 4.420 nan 0.000 0.274 206 P C -0.677 176.779 177.300 0.260 0.000 1.231 206 P CA -0.295 62.911 63.100 0.177 0.000 0.790 206 P CB 0.520 32.282 31.700 0.103 0.000 0.951 207 N N 2.261 121.103 118.700 0.237 0.000 3.124 207 N HA 0.033 4.775 4.740 0.003 0.000 0.284 207 N C 1.175 176.701 175.510 0.026 0.000 1.209 207 N CA -0.024 53.090 53.050 0.107 0.000 1.149 207 N CB -0.549 37.977 38.487 0.066 0.000 1.434 207 N HN 0.010 nan 8.380 nan 0.000 0.529 208 V N 2.634 122.568 119.914 0.033 0.000 2.252 208 V HA -0.160 3.962 4.120 0.003 0.000 0.249 208 V C -0.517 175.565 176.094 -0.021 0.000 1.056 208 V CA 1.775 64.083 62.300 0.012 0.000 1.022 208 V CB -1.170 30.666 31.823 0.021 0.000 0.641 208 V HN 0.550 nan 8.190 nan 0.000 0.445 209 P HA -0.030 nan 4.420 nan 0.000 0.242 209 P C 0.165 177.418 177.300 -0.079 0.000 1.197 209 P CA 0.347 63.408 63.100 -0.065 0.000 0.765 209 P CB -0.294 31.356 31.700 -0.083 0.000 0.936 210 E N -0.331 119.821 120.200 -0.079 0.000 2.297 210 E HA -0.187 4.165 4.350 0.003 0.000 0.228 210 E C -0.292 176.247 176.600 -0.102 0.000 1.213 210 E CA 0.173 56.529 56.400 -0.073 0.000 0.712 210 E CB -2.175 27.498 29.700 -0.044 0.000 1.202 210 E HN 0.487 nan 8.360 nan 0.000 0.376 211 I N 2.187 122.661 120.570 -0.161 0.000 2.287 211 I HA 0.121 4.293 4.170 0.003 0.000 0.290 211 I C 0.439 176.436 176.117 -0.201 0.000 1.069 211 I CA -0.615 60.576 61.300 -0.182 0.000 1.237 211 I CB 0.399 38.262 38.000 -0.229 0.000 1.418 211 I HN 0.057 nan 8.210 nan 0.000 0.481 212 I N 9.114 129.606 120.570 -0.131 0.000 2.312 212 I HA 0.285 4.457 4.170 0.003 0.000 0.291 212 I C -1.756 174.307 176.117 -0.090 0.000 1.031 212 I CA -2.552 58.691 61.300 -0.094 0.000 1.293 212 I CB 0.197 38.163 38.000 -0.058 0.000 1.403 212 I HN 0.272 nan 8.210 nan 0.000 0.484 213 P HA 0.234 nan 4.420 nan 0.000 0.276 213 P C 0.605 177.859 177.300 -0.078 0.000 1.252 213 P CA -0.230 62.847 63.100 -0.037 0.000 0.802 213 P CB 0.978 32.730 31.700 0.086 0.000 1.035 214 T N -0.498 113.964 114.554 -0.154 0.000 2.777 214 T HA -0.051 4.301 4.350 0.003 0.000 0.266 214 T C 0.179 174.516 174.700 -0.606 0.000 1.040 214 T CA 1.796 63.643 62.100 -0.423 0.000 1.141 214 T CB -0.516 68.026 68.868 -0.544 0.000 0.868 214 T HN 0.441 nan 8.240 nan 0.000 0.444 215 Y N -0.193 120.145 120.300 0.063 0.000 2.553 215 Y HA 0.643 5.195 4.550 0.003 0.000 0.347 215 Y C -0.246 175.722 175.900 0.112 0.000 1.019 215 Y CA -1.661 56.484 58.100 0.074 0.000 1.032 215 Y CB 1.701 40.190 38.460 0.049 0.000 1.284 215 Y HN -0.070 nan 8.280 nan 0.000 0.466 216 E N 3.201 123.563 120.200 0.270 0.000 2.256 216 E HA 0.712 5.064 4.350 0.003 0.000 0.268 216 E C -1.605 175.041 176.600 0.076 0.000 0.877 216 E CA -0.716 55.794 56.400 0.183 0.000 0.757 216 E CB 1.761 31.570 29.700 0.181 0.000 1.183 216 E HN 0.672 nan 8.360 nan 0.000 0.418 217 I N 0.408 120.972 120.570 -0.011 0.000 2.934 217 I HA 0.567 4.739 4.170 0.003 0.000 0.306 217 I C 0.311 176.363 176.117 -0.109 0.000 1.110 217 I CA -1.020 60.257 61.300 -0.038 0.000 1.019 217 I CB 2.149 40.134 38.000 -0.024 0.000 1.227 217 I HN 0.372 nan 8.210 nan 0.000 0.434 218 R N 2.177 122.629 120.500 -0.081 0.000 2.282 218 R HA 0.278 4.620 4.340 0.003 0.000 0.195 218 R C -0.358 175.901 176.300 -0.068 0.000 0.909 218 R CA 0.335 56.379 56.100 -0.093 0.000 1.039 218 R CB -0.102 30.157 30.300 -0.069 0.000 1.015 218 R HN 0.780 nan 8.270 nan 0.000 0.513 219 K N -1.103 119.268 120.400 -0.049 0.000 2.575 219 K HA 0.285 4.607 4.320 0.003 0.000 0.279 219 K C 0.371 176.949 176.600 -0.036 0.000 0.969 219 K CA -0.746 55.521 56.287 -0.033 0.000 0.868 219 K CB 0.874 33.363 32.500 -0.017 0.000 1.457 219 K HN -0.258 nan 8.250 nan 0.000 0.426 220 L N 0.799 122.002 121.223 -0.033 0.000 2.131 220 L HA -0.170 4.172 4.340 0.003 0.000 0.210 220 L C 1.545 178.328 176.870 -0.145 0.000 1.092 220 L CA 1.559 56.364 54.840 -0.058 0.000 0.759 220 L CB -0.362 41.673 42.059 -0.040 0.000 0.903 220 L HN 0.755 nan 8.230 nan 0.000 0.435 221 E N 0.098 120.237 120.200 -0.101 0.000 2.333 221 E HA -0.196 4.156 4.350 0.003 0.000 0.198 221 E C 1.833 178.410 176.600 -0.039 0.000 1.007 221 E CA 0.615 56.956 56.400 -0.098 0.000 0.845 221 E CB -0.104 29.665 29.700 0.115 0.000 0.766 221 E HN 0.453 nan 8.360 nan 0.000 0.507 222 E N 0.116 120.298 120.200 -0.030 0.000 2.333 222 E HA -0.145 4.207 4.350 0.003 0.000 0.198 222 E C 1.626 178.213 176.600 -0.023 0.000 1.007 222 E CA 0.340 56.744 56.400 0.007 0.000 0.845 222 E CB -0.077 29.622 29.700 -0.001 0.000 0.766 222 E HN 0.311 nan 8.360 nan 0.000 0.507 223 L N -0.026 121.113 121.223 -0.139 0.000 2.191 223 L HA -0.198 4.144 4.340 0.003 0.000 0.212 223 L C 1.893 178.687 176.870 -0.126 0.000 1.103 223 L CA 0.855 55.580 54.840 -0.192 0.000 0.769 223 L CB -0.269 41.639 42.059 -0.252 0.000 0.908 223 L HN 0.171 nan 8.230 nan 0.000 0.438 224 Y N -1.199 119.107 120.300 0.010 0.000 2.207 224 Y HA -0.322 4.230 4.550 0.003 0.000 0.287 224 Y C 2.747 178.674 175.900 0.045 0.000 1.156 224 Y CA 1.780 59.899 58.100 0.033 0.000 1.182 224 Y CB -0.870 37.620 38.460 0.050 0.000 0.979 224 Y HN 0.269 nan 8.280 nan 0.000 0.521 225 H N -0.292 118.855 119.070 0.128 0.000 2.357 225 H HA -0.083 4.475 4.556 0.004 0.000 0.301 225 H C 2.086 177.416 175.328 0.004 0.000 1.082 225 H CA 1.883 57.968 56.048 0.063 0.000 1.342 225 H CB -0.417 29.370 29.762 0.040 0.000 1.389 225 H HN 0.251 nan 8.280 nan 0.000 0.511 226 I N 0.154 120.652 120.570 -0.120 0.000 2.208 226 I HA -0.257 3.914 4.170 0.003 0.000 0.245 226 I C 1.687 177.678 176.117 -0.209 0.000 1.097 226 I CA 1.214 62.325 61.300 -0.316 0.000 1.363 226 I CB -0.177 37.509 38.000 -0.523 0.000 1.051 226 I HN 0.286 nan 8.210 nan 0.000 0.413 227 L N 0.383 121.548 121.223 -0.098 0.000 2.591 227 L HA 0.038 4.380 4.340 0.003 0.000 0.228 227 L C 0.500 177.447 176.870 0.128 0.000 1.133 227 L CA -0.001 54.871 54.840 0.053 0.000 0.880 227 L CB -0.607 41.450 42.059 -0.004 0.000 1.033 227 L HN 0.391 nan 8.230 nan 0.000 0.450 228 N N 1.412 120.117 118.700 0.007 0.000 2.696 228 N HA -0.220 4.522 4.740 0.003 0.000 0.256 228 N C -0.577 174.981 175.510 0.081 0.000 1.031 228 N CA 0.840 53.888 53.050 -0.004 0.000 0.730 228 N CB -1.036 37.438 38.487 -0.022 0.000 0.894 228 N HN 0.604 nan 8.380 nan 0.000 0.544 229 I N -3.561 117.084 120.570 0.125 0.000 3.467 229 I HA 0.913 5.085 4.170 0.003 0.000 0.314 229 I C -0.296 175.849 176.117 0.046 0.000 1.177 229 I CA -1.044 60.324 61.300 0.113 0.000 0.943 229 I CB 2.077 40.196 38.000 0.199 0.000 1.338 229 I HN 0.134 nan 8.210 nan 0.000 0.482 230 E N 0.000 120.170 120.200 -0.051 0.000 2.725 230 E HA 0.000 4.352 4.350 0.003 0.000 0.291 230 E CA 0.000 56.278 56.400 -0.203 0.000 0.976 230 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440