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 3g6k_1_F DATA FIRST_RESID -3 DATA SEQUENCE GAMVMRLGDA AELCYNLTSS YLQIAAESDS IIAQTQRAIN TTKSILINET DATA SEQUENCE FPKWSPLNGE ISFSYNGGKD CQVLLLLYLS CLWEYYIVKL SXXXXXXXXX DATA SEQUENCE XXPLTKLPTV FIDHDDTFKT LENFIEETSL RYSLSLYESD RDKCETMAEA DATA SEQUENCE FETFLQVFPE TKAIVIGIRH TDPFGEHLKP IQKTDANWPD FYRLQPLLHW DATA SEQUENCE NLANIWSFLL YSNEPICELY RYGFTSLGNV EETLPNPHLR KDKNSTPLKL DATA SEQUENCE NFEWEIENRY KHNEVTKAEP IPIADEDLVK IENLHEDYYP GWYLVDDKLE DATA SEQUENCE RAGRIKKK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 -3 G C 0.000 174.882 174.900 -0.030 0.000 0.946 -3 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 -2 A N -0.936 121.869 122.820 -0.025 0.000 2.123 -2 A HA 0.564 4.867 4.320 -0.028 0.000 0.214 -2 A C 1.057 178.626 177.584 -0.026 0.000 1.152 -2 A CA 1.052 53.076 52.037 -0.022 0.000 0.728 -2 A CB -0.294 18.696 19.000 -0.016 0.000 0.814 -2 A HN 0.489 nan 8.150 nan 0.000 0.464 -1 M N -1.309 118.273 119.600 -0.030 0.000 2.572 -1 M HA 0.361 4.824 4.480 -0.028 0.000 0.299 -1 M C -0.643 175.630 176.300 -0.045 0.000 1.205 -1 M CA -0.709 54.571 55.300 -0.033 0.000 0.876 -1 M CB 2.318 34.903 32.600 -0.024 0.000 1.728 -1 M HN -0.108 nan 8.290 nan 0.000 0.458 0 V N 2.948 122.833 119.914 -0.049 0.000 2.740 0 V HA 0.127 4.230 4.120 -0.028 0.000 0.303 0 V C 0.302 176.364 176.094 -0.054 0.000 1.054 0 V CA 0.144 62.406 62.300 -0.064 0.000 1.106 0 V CB 0.841 32.625 31.823 -0.066 0.000 0.957 0 V HN 0.793 nan 8.190 nan 0.000 0.486 1 M N 6.434 125.994 119.600 -0.066 0.000 2.248 1 M HA 0.118 4.581 4.480 -0.028 0.000 0.343 1 M C 0.619 176.902 176.300 -0.028 0.000 1.243 1 M CA 0.753 56.025 55.300 -0.048 0.000 1.025 1 M CB 0.071 32.639 32.600 -0.055 0.000 1.759 1 M HN 0.633 nan 8.290 nan 0.000 0.452 2 R N 1.216 121.709 120.500 -0.011 0.000 2.637 2 R HA 0.098 4.422 4.340 -0.028 0.000 0.269 2 R C 1.120 177.430 176.300 0.017 0.000 1.089 2 R CA -0.767 55.336 56.100 0.004 0.000 1.177 2 R CB 0.346 30.655 30.300 0.015 0.000 1.091 2 R HN 0.585 nan 8.270 nan 0.000 0.540 3 L N 1.769 123.009 121.223 0.028 0.000 2.079 3 L HA -0.079 4.244 4.340 -0.028 0.000 0.210 3 L C 1.976 178.892 176.870 0.078 0.000 1.081 3 L CA 2.344 57.211 54.840 0.044 0.000 0.752 3 L CB -0.957 41.125 42.059 0.038 0.000 0.896 3 L HN 0.888 nan 8.230 nan 0.000 0.433 4 G N -1.108 107.755 108.800 0.106 0.000 2.442 4 G HA2 -0.271 3.672 3.960 -0.028 0.000 0.219 4 G HA3 -0.271 3.672 3.960 -0.028 0.000 0.219 4 G C 1.289 176.237 174.900 0.081 0.000 1.141 4 G CA 0.893 46.117 45.100 0.206 0.000 0.763 4 G HN 0.457 nan 8.290 nan 0.000 0.554 5 D N 1.060 121.470 120.400 0.017 0.000 2.117 5 D HA -0.043 4.580 4.640 -0.028 0.000 0.198 5 D C 2.847 179.096 176.300 -0.085 0.000 0.982 5 D CA 1.218 55.184 54.000 -0.057 0.000 0.828 5 D CB -0.371 40.410 40.800 -0.031 0.000 0.967 5 D HN 0.323 nan 8.370 nan 0.000 0.464 6 A N 1.346 124.152 122.820 -0.023 0.000 1.898 6 A HA -0.027 4.276 4.320 -0.028 0.000 0.216 6 A C 2.355 179.924 177.584 -0.025 0.000 1.181 6 A CA 2.128 54.170 52.037 0.009 0.000 0.620 6 A CB -0.660 18.388 19.000 0.079 0.000 0.819 6 A HN 0.235 nan 8.150 nan 0.000 0.442 7 A N -0.373 122.443 122.820 -0.007 0.000 1.877 7 A HA -0.200 4.103 4.320 -0.028 0.000 0.216 7 A C 2.044 179.493 177.584 -0.226 0.000 1.186 7 A CA 1.853 53.910 52.037 0.034 0.000 0.620 7 A CB -0.595 18.565 19.000 0.266 0.000 0.822 7 A HN 0.663 nan 8.150 nan 0.000 0.443 8 E N -0.590 119.187 120.200 -0.704 0.000 2.077 8 E HA -0.214 4.120 4.350 -0.028 0.000 0.193 8 E C 1.927 178.238 176.600 -0.481 0.000 0.989 8 E CA 1.368 57.023 56.400 -1.243 0.000 0.800 8 E CB -0.214 28.663 29.700 -1.373 0.000 0.746 8 E HN 0.462 nan 8.360 nan 0.000 0.452 9 L N 0.804 121.874 121.223 -0.255 0.000 2.012 9 L HA -0.213 4.110 4.340 -0.028 0.000 0.210 9 L C 2.290 179.092 176.870 -0.113 0.000 1.073 9 L CA 1.884 56.662 54.840 -0.104 0.000 0.748 9 L CB -0.848 41.190 42.059 -0.034 0.000 0.891 9 L HN 0.292 nan 8.230 nan 0.000 0.431 10 C N -1.286 117.971 119.300 -0.071 0.000 2.440 10 C HA -0.160 4.283 4.460 -0.028 0.000 0.278 10 C C 2.579 177.587 174.990 0.029 0.000 1.295 10 C CA 0.781 59.790 59.018 -0.016 0.000 1.738 10 C CB -1.247 26.507 27.740 0.023 0.000 1.987 10 C HN 0.736 nan 8.230 nan 0.000 0.492 11 Y N 2.670 122.917 120.300 -0.089 0.000 2.181 11 Y HA -0.135 4.400 4.550 -0.026 0.000 0.288 11 Y C 2.257 178.148 175.900 -0.016 0.000 1.146 11 Y CA 1.815 59.910 58.100 -0.008 0.000 1.164 11 Y CB -0.546 37.897 38.460 -0.028 0.000 0.982 11 Y HN 0.307 nan 8.280 nan 0.000 0.515 12 N N 0.584 119.209 118.700 -0.124 0.000 2.188 12 N HA -0.125 4.599 4.740 -0.028 0.000 0.184 12 N C 1.829 177.172 175.510 -0.278 0.000 1.018 12 N CA 1.696 54.661 53.050 -0.142 0.000 0.858 12 N CB -0.604 37.905 38.487 0.036 0.000 0.989 12 N HN 0.568 nan 8.380 nan 0.000 0.426 13 L N -0.633 120.287 121.223 -0.506 0.000 2.156 13 L HA 0.134 4.457 4.340 -0.028 0.000 0.208 13 L C 1.900 178.734 176.870 -0.061 0.000 1.095 13 L CA 1.498 55.932 54.840 -0.676 0.000 0.770 13 L CB -1.345 40.191 42.059 -0.873 0.000 0.914 13 L HN -0.135 nan 8.230 nan 0.000 0.439 14 T N -0.422 114.151 114.554 0.031 0.000 2.777 14 T HA -0.090 4.244 4.350 -0.028 0.000 0.266 14 T C 2.014 176.787 174.700 0.121 0.000 1.040 14 T CA 1.589 63.825 62.100 0.227 0.000 1.141 14 T CB -0.324 68.657 68.868 0.188 0.000 0.868 14 T HN 0.465 nan 8.240 nan 0.000 0.444 15 S N 1.132 116.774 115.700 -0.098 0.000 2.368 15 S HA -0.103 4.350 4.470 -0.028 0.000 0.225 15 S C 2.372 176.998 174.600 0.044 0.000 1.030 15 S CA 1.148 59.281 58.200 -0.113 0.000 0.999 15 S CB -0.447 62.560 63.200 -0.320 0.000 0.844 15 S HN 0.490 nan 8.310 nan 0.000 0.459 16 S N 0.043 115.814 115.700 0.118 0.000 2.368 16 S HA -0.140 4.313 4.470 -0.028 0.000 0.225 16 S C 1.679 176.396 174.600 0.194 0.000 1.030 16 S CA 1.087 59.433 58.200 0.244 0.000 0.999 16 S CB -0.512 62.970 63.200 0.471 0.000 0.844 16 S HN 0.621 nan 8.310 nan 0.000 0.459 17 Y N 1.715 122.063 120.300 0.081 0.000 2.165 17 Y HA -0.049 4.483 4.550 -0.030 0.000 0.286 17 Y C 1.923 177.792 175.900 -0.052 0.000 1.155 17 Y CA 1.767 59.784 58.100 -0.138 0.000 1.164 17 Y CB -0.231 38.269 38.460 0.067 0.000 0.978 17 Y HN 0.244 nan 8.280 nan 0.000 0.513 18 L N -0.181 121.162 121.223 0.200 0.000 2.275 18 L HA -0.220 4.103 4.340 -0.028 0.000 0.215 18 L C 1.865 178.736 176.870 0.000 0.000 1.119 18 L CA 1.196 56.099 54.840 0.105 0.000 0.790 18 L CB -0.385 41.735 42.059 0.102 0.000 0.919 18 L HN 0.321 nan 8.230 nan 0.000 0.443 19 Q N -0.343 119.453 119.800 -0.006 0.000 2.403 19 Q HA 0.159 4.483 4.340 -0.028 0.000 0.203 19 Q C 0.362 176.320 176.000 -0.069 0.000 0.932 19 Q CA -0.097 55.697 55.803 -0.015 0.000 0.945 19 Q CB 0.375 29.135 28.738 0.037 0.000 1.045 19 Q HN 0.458 nan 8.270 nan 0.000 0.511 20 I N 1.571 122.034 120.570 -0.178 0.000 2.683 20 I HA -0.043 4.111 4.170 -0.028 0.000 0.286 20 I C 0.249 176.211 176.117 -0.258 0.000 1.175 20 I CA -0.403 60.735 61.300 -0.270 0.000 1.429 20 I CB 0.640 38.308 38.000 -0.553 0.000 1.371 20 I HN 0.052 nan 8.210 nan 0.000 0.569 21 A N 6.332 129.011 122.820 -0.236 0.000 2.347 21 A HA 0.696 4.999 4.320 -0.028 0.000 0.287 21 A C 0.017 177.437 177.584 -0.273 0.000 1.199 21 A CA -0.192 51.726 52.037 -0.198 0.000 0.851 21 A CB 0.056 18.974 19.000 -0.137 0.000 1.118 21 A HN 0.839 nan 8.150 nan 0.000 0.525 22 A N 3.040 125.725 122.820 -0.225 0.000 2.486 22 A HA 0.668 4.971 4.320 -0.028 0.000 0.300 22 A C -0.319 177.174 177.584 -0.151 0.000 1.048 22 A CA -0.674 51.224 52.037 -0.231 0.000 0.696 22 A CB 0.878 19.724 19.000 -0.258 0.000 1.278 22 A HN 0.720 nan 8.150 nan 0.000 0.405 23 E N 0.811 120.931 120.200 -0.133 0.000 2.392 23 E HA 0.143 4.477 4.350 -0.028 0.000 0.259 23 E C 1.396 177.948 176.600 -0.080 0.000 1.108 23 E CA 0.678 57.022 56.400 -0.093 0.000 0.916 23 E CB 1.148 30.799 29.700 -0.080 0.000 0.989 23 E HN 0.791 nan 8.360 nan 0.000 0.432 24 S N 1.075 116.738 115.700 -0.063 0.000 2.419 24 S HA -0.182 4.271 4.470 -0.028 0.000 0.233 24 S C 0.847 175.418 174.600 -0.048 0.000 1.016 24 S CA 1.446 59.614 58.200 -0.053 0.000 0.974 24 S CB -0.112 63.062 63.200 -0.044 0.000 0.786 24 S HN 0.508 nan 8.310 nan 0.000 0.492 25 D N 1.929 122.302 120.400 -0.046 0.000 2.328 25 D HA 0.120 4.744 4.640 -0.028 0.000 0.221 25 D C 0.819 177.096 176.300 -0.039 0.000 1.072 25 D CA 0.256 54.233 54.000 -0.039 0.000 0.850 25 D CB -0.463 40.317 40.800 -0.034 0.000 0.922 25 D HN 0.530 nan 8.370 nan 0.000 0.516 26 S N -0.471 115.199 115.700 -0.050 0.000 2.632 26 S HA 0.292 4.746 4.470 -0.028 0.000 0.267 26 S C 1.465 176.052 174.600 -0.021 0.000 1.276 26 S CA -0.818 57.353 58.200 -0.049 0.000 0.998 26 S CB 1.115 64.266 63.200 -0.082 0.000 0.953 26 S HN 0.042 nan 8.310 nan 0.000 0.547 27 I N 0.817 121.392 120.570 0.010 0.000 2.208 27 I HA -0.183 3.970 4.170 -0.028 0.000 0.245 27 I C 2.146 178.317 176.117 0.091 0.000 1.097 27 I CA 1.387 62.731 61.300 0.073 0.000 1.363 27 I CB -0.411 37.683 38.000 0.158 0.000 1.051 27 I HN 0.666 nan 8.210 nan 0.000 0.413 28 I N 0.623 121.231 120.570 0.062 0.000 2.226 28 I HA -0.294 3.859 4.170 -0.028 0.000 0.245 28 I C 2.770 178.898 176.117 0.017 0.000 1.100 28 I CA 1.392 62.725 61.300 0.056 0.000 1.374 28 I CB -0.427 37.478 38.000 -0.159 0.000 1.057 28 I HN 0.191 nan 8.210 nan 0.000 0.413 29 A N -0.189 122.604 122.820 -0.046 0.000 1.933 29 A HA -0.276 4.028 4.320 -0.028 0.000 0.218 29 A C 2.309 179.870 177.584 -0.039 0.000 1.175 29 A CA 1.668 53.675 52.037 -0.050 0.000 0.628 29 A CB -0.660 18.300 19.000 -0.067 0.000 0.814 29 A HN 0.505 nan 8.150 nan 0.000 0.444 30 Q N -0.732 119.043 119.800 -0.041 0.000 2.124 30 Q HA -0.148 4.175 4.340 -0.028 0.000 0.202 30 Q C 1.907 177.817 176.000 -0.150 0.000 0.977 30 Q CA 1.915 57.672 55.803 -0.077 0.000 0.850 30 Q CB -0.204 28.498 28.738 -0.061 0.000 0.901 30 Q HN 0.630 nan 8.270 nan 0.000 0.429 31 T N 0.804 115.293 114.554 -0.108 0.000 2.821 31 T HA -0.150 4.183 4.350 -0.028 0.000 0.267 31 T C 1.643 176.226 174.700 -0.195 0.000 1.046 31 T CA 1.351 63.297 62.100 -0.257 0.000 1.139 31 T CB -0.110 68.754 68.868 -0.007 0.000 0.871 31 T HN 0.394 nan 8.240 nan 0.000 0.454 32 Q N 0.652 120.484 119.800 0.054 0.000 2.084 32 Q HA -0.053 4.270 4.340 -0.028 0.000 0.202 32 Q C 2.636 178.613 176.000 -0.038 0.000 0.978 32 Q CA 1.210 57.057 55.803 0.073 0.000 0.844 32 Q CB -0.159 28.621 28.738 0.070 0.000 0.898 32 Q HN 0.454 nan 8.270 nan 0.000 0.426 33 R N 0.166 120.619 120.500 -0.079 0.000 2.096 33 R HA -0.116 4.207 4.340 -0.028 0.000 0.235 33 R C 2.273 178.495 176.300 -0.129 0.000 1.127 33 R CA 1.182 57.228 56.100 -0.091 0.000 0.968 33 R CB -0.379 29.868 30.300 -0.089 0.000 0.861 33 R HN 0.212 nan 8.270 nan 0.000 0.440 34 A N 1.197 123.859 122.820 -0.264 0.000 1.930 34 A HA -0.118 4.185 4.320 -0.028 0.000 0.217 34 A C 2.134 179.686 177.584 -0.053 0.000 1.175 34 A CA 1.083 52.916 52.037 -0.340 0.000 0.627 34 A CB -0.412 17.822 19.000 -1.277 0.000 0.815 34 A HN 0.169 nan 8.150 nan 0.000 0.443 35 I N 0.161 120.667 120.570 -0.107 0.000 2.163 35 I HA -0.281 3.873 4.170 -0.028 0.000 0.243 35 I C 2.088 178.274 176.117 0.114 0.000 1.085 35 I CA 1.310 62.684 61.300 0.124 0.000 1.347 35 I CB -0.432 37.580 38.000 0.020 0.000 1.044 35 I HN 0.296 nan 8.210 nan 0.000 0.408 36 N N 0.195 118.922 118.700 0.046 0.000 2.244 36 N HA -0.114 4.609 4.740 -0.028 0.000 0.183 36 N C 1.833 177.355 175.510 0.020 0.000 1.016 36 N CA 1.535 54.606 53.050 0.036 0.000 0.866 36 N CB -0.394 38.101 38.487 0.013 0.000 0.980 36 N HN 0.343 nan 8.380 nan 0.000 0.430 37 T N 0.259 114.808 114.554 -0.009 0.000 2.777 37 T HA -0.070 4.264 4.350 -0.028 0.000 0.266 37 T C 1.912 176.628 174.700 0.026 0.000 1.040 37 T CA 1.421 63.463 62.100 -0.097 0.000 1.141 37 T CB -0.446 68.173 68.868 -0.415 0.000 0.868 37 T HN 0.267 nan 8.240 nan 0.000 0.444 38 T N 2.078 116.778 114.554 0.243 0.000 2.720 38 T HA -0.087 4.246 4.350 -0.028 0.000 0.268 38 T C 2.015 176.772 174.700 0.093 0.000 1.037 38 T CA 1.138 63.389 62.100 0.251 0.000 1.144 38 T CB -0.196 68.874 68.868 0.337 0.000 0.864 38 T HN 0.426 nan 8.240 nan 0.000 0.444 39 K N 0.945 121.395 120.400 0.083 0.000 2.063 39 K HA -0.045 4.258 4.320 -0.028 0.000 0.208 39 K C 2.751 179.350 176.600 -0.002 0.000 1.048 39 K CA 1.422 57.735 56.287 0.043 0.000 0.928 39 K CB -0.172 32.373 32.500 0.075 0.000 0.713 39 K HN 0.160 nan 8.250 nan 0.000 0.442 40 S N 1.164 116.864 115.700 0.001 0.000 2.383 40 S HA -0.074 4.380 4.470 -0.028 0.000 0.227 40 S C 1.967 176.536 174.600 -0.052 0.000 1.026 40 S CA 0.980 59.167 58.200 -0.022 0.000 0.981 40 S CB -0.199 62.988 63.200 -0.022 0.000 0.818 40 S HN 0.190 nan 8.310 nan 0.000 0.472 41 I N 1.269 121.811 120.570 -0.045 0.000 2.179 41 I HA -0.194 3.959 4.170 -0.028 0.000 0.242 41 I C 2.073 178.100 176.117 -0.150 0.000 1.088 41 I CA 1.173 62.438 61.300 -0.059 0.000 1.357 41 I CB -0.311 37.684 38.000 -0.008 0.000 1.051 41 I HN 0.230 nan 8.210 nan 0.000 0.409 42 L N -0.010 121.076 121.223 -0.229 0.000 2.023 42 L HA -0.149 4.175 4.340 -0.028 0.000 0.205 42 L C 2.471 178.906 176.870 -0.725 0.000 1.073 42 L CA 1.394 55.894 54.840 -0.567 0.000 0.745 42 L CB -0.357 41.347 42.059 -0.591 0.000 0.900 42 L HN 0.171 nan 8.230 nan 0.000 0.435 43 I N -0.073 120.286 120.570 -0.352 0.000 2.353 43 I HA -0.216 3.937 4.170 -0.028 0.000 0.248 43 I C 1.958 178.050 176.117 -0.041 0.000 1.119 43 I CA 0.981 62.204 61.300 -0.128 0.000 1.417 43 I CB -0.221 37.822 38.000 0.073 0.000 1.078 43 I HN 0.342 nan 8.210 nan 0.000 0.421 44 N N 0.319 118.982 118.700 -0.061 0.000 2.387 44 N HA -0.044 4.680 4.740 -0.028 0.000 0.176 44 N C 1.449 176.924 175.510 -0.057 0.000 1.022 44 N CA 0.928 53.965 53.050 -0.023 0.000 0.883 44 N CB 0.097 38.573 38.487 -0.019 0.000 1.019 44 N HN 0.430 nan 8.380 nan 0.000 0.435 45 E N -0.808 119.334 120.200 -0.096 0.000 2.413 45 E HA 0.155 4.488 4.350 -0.028 0.000 0.203 45 E C 0.839 177.384 176.600 -0.092 0.000 0.957 45 E CA 0.517 56.866 56.400 -0.085 0.000 0.950 45 E CB 0.472 30.144 29.700 -0.047 0.000 0.957 45 E HN 0.137 nan 8.360 nan 0.000 0.497 46 T N 0.479 114.948 114.554 -0.141 0.000 3.082 46 T HA 0.040 4.373 4.350 -0.028 0.000 0.235 46 T C 1.323 176.048 174.700 0.041 0.000 0.991 46 T CA 0.214 62.308 62.100 -0.011 0.000 1.220 46 T CB -0.219 68.555 68.868 -0.156 0.000 0.909 46 T HN -0.023 nan 8.240 nan 0.000 0.424 47 F N 1.654 121.489 119.950 -0.191 0.000 2.216 47 F HA 0.106 4.612 4.527 -0.034 0.000 0.300 47 F C -0.762 174.877 175.800 -0.267 0.000 1.085 47 F CA -0.135 57.633 58.000 -0.387 0.000 1.326 47 F CB -2.194 36.119 39.000 -1.144 0.000 1.027 47 F HN 0.222 nan 8.300 nan 0.000 0.497 48 P HA -0.130 nan 4.420 nan 0.000 0.222 48 P C 1.233 178.472 177.300 -0.101 0.000 1.147 48 P CA 1.646 64.767 63.100 0.034 0.000 0.790 48 P CB -0.010 31.702 31.700 0.020 0.000 0.780 49 K N -2.810 117.435 120.400 -0.257 0.000 2.214 49 K HA 0.054 4.358 4.320 -0.028 0.000 0.201 49 K C 0.376 176.574 176.600 -0.670 0.000 1.049 49 K CA 0.571 56.468 56.287 -0.650 0.000 0.978 49 K CB 0.250 31.973 32.500 -1.295 0.000 0.842 49 K HN 0.124 nan 8.250 nan 0.000 0.474 50 W N 1.112 122.439 121.300 0.045 0.000 2.785 50 W HA 0.308 4.952 4.660 -0.027 0.000 0.333 50 W C -0.321 176.273 176.519 0.125 0.000 1.062 50 W CA -1.261 56.132 57.345 0.079 0.000 1.233 50 W CB 1.516 31.025 29.460 0.081 0.000 1.413 50 W HN -0.165 nan 8.180 nan 0.000 0.489 51 S N 4.255 120.144 115.700 0.315 0.000 2.505 51 S HA 0.227 4.680 4.470 -0.028 0.000 0.276 51 S C -0.961 173.758 174.600 0.197 0.000 1.274 51 S CA -1.133 57.196 58.200 0.215 0.000 1.053 51 S CB 0.907 64.199 63.200 0.153 0.000 0.919 51 S HN 0.210 nan 8.310 nan 0.000 0.490 52 P HA 0.085 nan 4.420 nan 0.000 0.245 52 P C 0.783 178.107 177.300 0.040 0.000 1.212 52 P CA 0.415 63.571 63.100 0.092 0.000 0.774 52 P CB 0.089 31.682 31.700 -0.178 0.000 0.999 53 L N -0.160 121.064 121.223 0.002 0.000 2.513 53 L HA 0.144 4.468 4.340 -0.028 0.000 0.222 53 L C 1.363 178.223 176.870 -0.016 0.000 1.096 53 L CA 0.577 55.383 54.840 -0.056 0.000 0.857 53 L CB -0.449 41.520 42.059 -0.150 0.000 1.026 53 L HN 0.078 nan 8.230 nan 0.000 0.469 54 N N -0.539 118.175 118.700 0.024 0.000 2.238 54 N HA 0.147 4.870 4.740 -0.028 0.000 0.235 54 N C 0.969 176.501 175.510 0.036 0.000 1.209 54 N CA 0.456 53.523 53.050 0.027 0.000 0.879 54 N CB 0.946 39.457 38.487 0.040 0.000 1.136 54 N HN 0.131 nan 8.380 nan 0.000 0.517 55 G N 0.502 109.319 108.800 0.029 0.000 2.195 55 G HA2 -0.321 3.622 3.960 -0.028 0.000 0.246 55 G HA3 -0.321 3.622 3.960 -0.028 0.000 0.246 55 G C 0.710 175.631 174.900 0.036 0.000 0.984 55 G CA 0.349 45.450 45.100 0.002 0.000 0.633 55 G HN 0.410 nan 8.290 nan 0.000 0.525 56 E N -0.348 119.905 120.200 0.088 0.000 2.204 56 E HA 0.097 4.430 4.350 -0.028 0.000 0.194 56 E C 0.953 177.602 176.600 0.082 0.000 0.989 56 E CA 0.734 57.207 56.400 0.122 0.000 0.824 56 E CB 0.123 29.956 29.700 0.222 0.000 0.756 56 E HN 0.665 nan 8.360 nan 0.000 0.477 57 I N 0.338 120.968 120.570 0.101 0.000 2.378 57 I HA 0.170 4.324 4.170 -0.028 0.000 0.291 57 I C -0.156 175.997 176.117 0.060 0.000 0.992 57 I CA -0.575 60.774 61.300 0.083 0.000 1.154 57 I CB 1.953 40.086 38.000 0.222 0.000 1.315 57 I HN -0.151 nan 8.210 nan 0.000 0.448 58 S N 5.459 121.162 115.700 0.005 0.000 2.621 58 S HA 0.628 5.082 4.470 -0.028 0.000 0.302 58 S C -1.141 173.436 174.600 -0.038 0.000 1.093 58 S CA -0.462 57.751 58.200 0.020 0.000 1.017 58 S CB 1.248 64.498 63.200 0.083 0.000 1.077 58 S HN 0.392 nan 8.310 nan 0.000 0.517 59 F N 2.536 122.396 119.950 -0.149 0.000 2.427 59 F HA 0.508 5.018 4.527 -0.029 0.000 0.348 59 F C 0.164 175.922 175.800 -0.071 0.000 1.125 59 F CA -0.381 57.496 58.000 -0.204 0.000 0.989 59 F CB 1.500 40.314 39.000 -0.310 0.000 1.165 59 F HN 0.497 nan 8.300 nan 0.000 0.442 60 S N 6.074 121.626 115.700 -0.247 0.000 2.474 60 S HA 0.305 4.759 4.470 -0.028 0.000 0.276 60 S C -1.429 173.310 174.600 0.232 0.000 1.227 60 S CA -0.069 58.155 58.200 0.041 0.000 1.050 60 S CB -0.023 63.181 63.200 0.008 0.000 0.939 60 S HN 0.577 nan 8.310 nan 0.000 0.490 61 Y N 5.156 125.601 120.300 0.241 0.000 2.421 61 Y HA 0.464 4.998 4.550 -0.026 0.000 0.339 61 Y C -0.037 176.000 175.900 0.228 0.000 0.996 61 Y CA -1.096 57.169 58.100 0.276 0.000 1.046 61 Y CB 1.248 39.885 38.460 0.295 0.000 1.226 61 Y HN 0.723 nan 8.280 nan 0.000 0.445 62 N N 2.546 121.078 118.700 -0.280 0.000 2.241 62 N HA 0.239 4.963 4.740 -0.028 0.000 0.238 62 N C 0.904 176.074 175.510 -0.566 0.000 1.244 62 N CA 0.282 53.120 53.050 -0.353 0.000 0.880 62 N CB 0.753 39.312 38.487 0.119 0.000 1.179 62 N HN 1.060 nan 8.380 nan 0.000 0.513 63 G N -0.940 107.221 108.800 -1.066 0.000 2.179 63 G HA2 -0.213 3.730 3.960 -0.028 0.000 0.260 63 G HA3 -0.213 3.730 3.960 -0.028 0.000 0.260 63 G C 0.483 175.360 174.900 -0.038 0.000 0.977 63 G CA 0.184 45.040 45.100 -0.407 0.000 0.641 63 G HN 0.796 nan 8.290 nan 0.000 0.533 64 G N -0.127 108.636 108.800 -0.061 0.000 2.621 64 G HA2 0.516 4.459 3.960 -0.028 0.000 0.271 64 G HA3 0.516 4.459 3.960 -0.028 0.000 0.271 64 G C 1.060 176.051 174.900 0.152 0.000 1.236 64 G CA 0.459 45.627 45.100 0.115 0.000 0.958 64 G HN 0.802 nan 8.290 nan 0.000 0.512 65 K N -0.969 119.508 120.400 0.128 0.000 2.148 65 K HA -0.062 4.242 4.320 -0.028 0.000 0.204 65 K C 0.983 177.516 176.600 -0.111 0.000 1.050 65 K CA 1.661 57.889 56.287 -0.099 0.000 0.942 65 K CB 0.020 32.183 32.500 -0.562 0.000 0.724 65 K HN 0.386 nan 8.250 nan 0.000 0.446 66 D N 1.640 121.976 120.400 -0.106 0.000 2.149 66 D HA -0.081 4.542 4.640 -0.028 0.000 0.206 66 D C 2.391 178.642 176.300 -0.083 0.000 0.967 66 D CA 1.547 55.455 54.000 -0.154 0.000 0.848 66 D CB -0.335 40.376 40.800 -0.149 0.000 0.998 66 D HN 0.505 nan 8.370 nan 0.000 0.474 67 C N 0.613 119.933 119.300 0.033 0.000 2.432 67 C HA 0.011 4.455 4.460 -0.028 0.000 0.280 67 C C 2.579 177.766 174.990 0.328 0.000 1.353 67 C CA 0.168 59.297 59.018 0.186 0.000 1.766 67 C CB -1.178 26.721 27.740 0.265 0.000 1.924 67 C HN 0.233 nan 8.230 nan 0.000 0.509 68 Q N 1.136 121.103 119.800 0.279 0.000 2.046 68 Q HA -0.124 4.200 4.340 -0.028 0.000 0.200 68 Q C 2.400 178.459 176.000 0.097 0.000 0.975 68 Q CA 2.194 58.172 55.803 0.292 0.000 0.836 68 Q CB -0.079 28.880 28.738 0.369 0.000 0.896 68 Q HN 0.618 nan 8.270 nan 0.000 0.428 69 V N 1.251 121.174 119.914 0.015 0.000 2.287 69 V HA -0.281 3.822 4.120 -0.028 0.000 0.248 69 V C 2.349 178.344 176.094 -0.165 0.000 1.053 69 V CA 1.691 63.949 62.300 -0.070 0.000 1.027 69 V CB -0.638 31.020 31.823 -0.275 0.000 0.646 69 V HN 0.432 nan 8.190 nan 0.000 0.447 70 L N -0.435 120.694 121.223 -0.157 0.000 2.083 70 L HA -0.116 4.208 4.340 -0.028 0.000 0.209 70 L C 2.146 179.099 176.870 0.139 0.000 1.083 70 L CA 1.794 56.590 54.840 -0.074 0.000 0.752 70 L CB -0.735 41.300 42.059 -0.041 0.000 0.899 70 L HN 0.303 nan 8.230 nan 0.000 0.433 71 L N -0.865 120.418 121.223 0.101 0.000 2.046 71 L HA -0.191 4.133 4.340 -0.028 0.000 0.208 71 L C 2.301 179.039 176.870 -0.220 0.000 1.077 71 L CA 1.810 56.461 54.840 -0.315 0.000 0.747 71 L CB -0.637 41.028 42.059 -0.656 0.000 0.896 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 L N -1.363 119.769 121.223 -0.152 0.000 2.017 72 L HA -0.248 4.075 4.340 -0.028 0.000 0.208 72 L C 2.526 179.432 176.870 0.060 0.000 1.073 72 L CA 1.389 56.197 54.840 -0.054 0.000 0.745 72 L CB -0.694 41.425 42.059 0.102 0.000 0.894 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 L N -1.682 119.569 121.223 0.046 0.000 2.093 73 L HA -0.248 4.075 4.340 -0.028 0.000 0.208 73 L C 2.624 179.585 176.870 0.152 0.000 1.085 73 L CA 1.231 56.101 54.840 0.049 0.000 0.755 73 L CB -0.647 41.360 42.059 -0.087 0.000 0.904 73 L HN 0.184 nan 8.230 nan 0.000 0.435 74 Y N 0.683 121.021 120.300 0.064 0.000 2.163 74 Y HA -0.220 4.317 4.550 -0.021 0.000 0.288 74 Y C 2.379 178.381 175.900 0.170 0.000 1.136 74 Y CA 1.467 59.666 58.100 0.165 0.000 1.147 74 Y CB -0.102 38.494 38.460 0.227 0.000 0.987 74 Y HN -0.029 nan 8.280 nan 0.000 0.509 75 L N -0.979 120.351 121.223 0.178 0.000 2.046 75 L HA -0.257 4.067 4.340 -0.028 0.000 0.208 75 L C 2.825 179.796 176.870 0.168 0.000 1.077 75 L CA 1.663 56.568 54.840 0.109 0.000 0.747 75 L CB -0.833 41.236 42.059 0.016 0.000 0.896 75 L HN 0.241 nan 8.230 nan 0.000 0.432 76 S N -0.858 114.954 115.700 0.188 0.000 2.359 76 S HA -0.231 4.223 4.470 -0.028 0.000 0.224 76 S C 2.132 176.949 174.600 0.360 0.000 1.035 76 S CA 1.694 60.078 58.200 0.305 0.000 1.018 76 S CB -0.356 62.999 63.200 0.258 0.000 0.876 76 S HN 0.534 nan 8.310 nan 0.000 0.448 77 C N 1.138 120.590 119.300 0.253 0.000 2.435 77 C HA 0.133 4.576 4.460 -0.028 0.000 0.279 77 C C 2.520 177.694 174.990 0.306 0.000 1.321 77 C CA 0.346 59.528 59.018 0.274 0.000 1.752 77 C CB -1.582 26.270 27.740 0.187 0.000 1.959 77 C HN 0.583 nan 8.230 nan 0.000 0.500 78 L N -0.427 120.895 121.223 0.165 0.000 2.017 78 L HA -0.206 4.117 4.340 -0.028 0.000 0.208 78 L C 2.710 179.713 176.870 0.222 0.000 1.073 78 L CA 1.771 56.646 54.840 0.059 0.000 0.745 78 L CB -0.664 41.392 42.059 -0.005 0.000 0.894 78 L HN 0.628 nan 8.230 nan 0.000 0.432 79 W N 1.437 122.770 121.300 0.056 0.000 2.355 79 W HA -0.241 4.409 4.660 -0.017 0.000 0.309 79 W C 2.341 178.782 176.519 -0.131 0.000 1.206 79 W CA 2.119 59.451 57.345 -0.022 0.000 1.284 79 W CB -0.039 29.396 29.460 -0.041 0.000 1.145 79 W HN 0.314 nan 8.180 nan 0.000 0.502 80 E N -0.701 119.551 120.200 0.086 0.000 2.077 80 E HA -0.314 4.020 4.350 -0.028 0.000 0.193 80 E C 2.190 178.759 176.600 -0.051 0.000 0.989 80 E CA 1.593 57.965 56.400 -0.047 0.000 0.800 80 E CB -0.901 28.934 29.700 0.225 0.000 0.746 80 E HN 0.263 nan 8.360 nan 0.000 0.452 81 Y N -0.552 119.669 120.300 -0.132 0.000 2.200 81 Y HA -0.245 4.302 4.550 -0.006 0.000 0.290 81 Y C 1.464 177.100 175.900 -0.440 0.000 1.137 81 Y CA 1.874 59.806 58.100 -0.280 0.000 1.163 81 Y CB -0.111 38.139 38.460 -0.349 0.000 0.988 81 Y HN 0.140 nan 8.280 nan 0.000 0.518 82 Y N -1.605 118.620 120.300 -0.124 0.000 2.343 82 Y HA -0.038 4.497 4.550 -0.026 0.000 0.294 82 Y C 2.144 177.816 175.900 -0.380 0.000 1.122 82 Y CA 0.602 58.549 58.100 -0.256 0.000 1.173 82 Y CB -0.106 38.241 38.460 -0.189 0.000 1.077 82 Y HN 0.024 nan 8.280 nan 0.000 0.542 83 I N -1.544 118.769 120.570 -0.429 0.000 2.628 83 I HA -0.065 4.088 4.170 -0.028 0.000 0.255 83 I C 2.046 177.879 176.117 -0.474 0.000 1.119 83 I CA 0.779 61.690 61.300 -0.648 0.000 1.448 83 I CB -1.094 36.018 38.000 -1.480 0.000 1.133 83 I HN 0.003 nan 8.210 nan 0.000 0.438 84 V N 1.136 120.779 119.914 -0.452 0.000 2.331 84 V HA -0.116 3.988 4.120 -0.028 0.000 0.242 84 V C 2.142 178.130 176.094 -0.177 0.000 1.034 84 V CA 1.445 63.589 62.300 -0.261 0.000 1.027 84 V CB -0.570 31.116 31.823 -0.229 0.000 0.667 84 V HN 0.310 nan 8.190 nan 0.000 0.457 85 K N -0.244 120.037 120.400 -0.198 0.000 2.426 85 K HA 0.283 4.586 4.320 -0.028 0.000 0.193 85 K C 0.358 176.818 176.600 -0.233 0.000 1.028 85 K CA 0.009 56.182 56.287 -0.190 0.000 1.047 85 K CB 0.142 32.518 32.500 -0.206 0.000 0.821 85 K HN 0.236 nan 8.250 nan 0.000 0.513 86 L N 1.790 122.866 121.223 -0.244 0.000 3.660 86 L HA -0.269 4.054 4.340 -0.028 0.000 0.440 86 L C -0.279 176.449 176.870 -0.236 0.000 1.262 86 L CA -0.291 54.428 54.840 -0.203 0.000 0.837 86 L CB -2.140 39.834 42.059 -0.143 0.000 1.689 86 L HN 0.121 nan 8.230 nan 0.000 0.890 100 L N 1.473 122.657 121.223 -0.064 0.000 2.360 100 L HA 0.463 4.787 4.340 -0.028 0.000 0.276 100 L C 1.284 178.142 176.870 -0.020 0.000 1.121 100 L CA 1.079 55.891 54.840 -0.045 0.000 0.845 100 L CB 0.900 42.919 42.059 -0.066 0.000 1.143 100 L HN 0.719 nan 8.230 nan 0.000 0.452 101 T N 0.630 115.179 114.554 -0.009 0.000 3.023 101 T HA 0.304 4.638 4.350 -0.028 0.000 0.249 101 T C 0.564 175.267 174.700 0.004 0.000 1.050 101 T CA 0.025 62.126 62.100 0.001 0.000 1.088 101 T CB 0.176 69.046 68.868 0.002 0.000 0.946 101 T HN 0.434 nan 8.240 nan 0.000 0.480 102 K N 0.491 120.893 120.400 0.003 0.000 2.532 102 K HA 0.521 4.825 4.320 -0.028 0.000 0.265 102 K C -1.919 174.683 176.600 0.004 0.000 0.948 102 K CA -0.832 55.457 56.287 0.004 0.000 0.842 102 K CB 2.816 35.321 32.500 0.008 0.000 1.392 102 K HN 0.100 nan 8.250 nan 0.000 0.436 103 L N 3.504 124.726 121.223 -0.001 0.000 2.265 103 L HA 0.337 4.660 4.340 -0.028 0.000 0.288 103 L C -2.485 174.386 176.870 0.001 0.000 1.058 103 L CA -1.577 53.266 54.840 0.006 0.000 0.809 103 L CB 0.932 42.978 42.059 -0.022 0.000 1.179 103 L HN 0.272 nan 8.230 nan 0.000 0.429 104 P HA 0.154 nan 4.420 nan 0.000 0.262 104 P C -1.224 176.103 177.300 0.044 0.000 1.199 104 P CA 0.231 63.325 63.100 -0.012 0.000 0.763 104 P CB 0.543 32.205 31.700 -0.062 0.000 0.790 105 T N 2.313 116.913 114.554 0.076 0.000 2.909 105 T HA 0.528 4.861 4.350 -0.028 0.000 0.299 105 T C -1.082 173.714 174.700 0.159 0.000 1.073 105 T CA -0.561 61.620 62.100 0.135 0.000 0.999 105 T CB 1.772 70.704 68.868 0.107 0.000 1.098 105 T HN 0.146 nan 8.240 nan 0.000 0.477 106 V N 3.549 123.539 119.914 0.126 0.000 2.623 106 V HA 0.808 4.911 4.120 -0.028 0.000 0.304 106 V C -1.991 174.223 176.094 0.199 0.000 1.054 106 V CA -0.851 61.465 62.300 0.027 0.000 0.882 106 V CB 1.401 32.861 31.823 -0.605 0.000 1.002 106 V HN 0.795 nan 8.190 nan 0.000 0.424 107 F N 8.217 128.202 119.950 0.059 0.000 2.493 107 F HA 0.685 5.195 4.527 -0.028 0.000 0.329 107 F C -0.737 175.024 175.800 -0.066 0.000 1.126 107 F CA -1.597 56.424 58.000 0.035 0.000 0.937 107 F CB 1.572 40.618 39.000 0.076 0.000 1.146 107 F HN 0.362 nan 8.300 nan 0.000 0.442 108 I N 5.512 125.725 120.570 -0.596 0.000 2.291 108 I HA 0.158 4.312 4.170 -0.028 0.000 0.292 108 I C 0.096 175.382 176.117 -1.385 0.000 1.064 108 I CA -0.273 60.549 61.300 -0.796 0.000 1.269 108 I CB 0.095 37.824 38.000 -0.452 0.000 1.418 108 I HN 0.506 nan 8.210 nan 0.000 0.485 109 D N 5.951 125.543 120.400 -1.347 0.000 2.283 109 D HA 0.396 5.020 4.640 -0.028 0.000 0.248 109 D C -0.615 175.195 176.300 -0.818 0.000 1.072 109 D CA 0.101 53.431 54.000 -1.116 0.000 0.929 109 D CB 0.797 41.236 40.800 -0.602 0.000 1.182 109 D HN 0.476 nan 8.370 nan 0.000 0.433 110 H N -0.760 118.213 119.070 -0.161 0.000 2.980 110 H HA 0.179 4.718 4.556 -0.028 0.000 0.367 110 H C 0.092 175.392 175.328 -0.047 0.000 1.206 110 H CA -0.739 55.256 56.048 -0.089 0.000 1.126 110 H CB 1.557 31.285 29.762 -0.057 0.000 1.838 110 H HN 0.294 nan 8.280 nan 0.000 0.552 111 D N -0.372 120.085 120.400 0.094 0.000 2.348 111 D HA -0.127 4.497 4.640 -0.028 0.000 0.216 111 D C 0.451 176.757 176.300 0.009 0.000 0.970 111 D CA 0.561 54.579 54.000 0.030 0.000 0.889 111 D CB 0.043 40.848 40.800 0.009 0.000 0.912 111 D HN 0.630 nan 8.370 nan 0.000 0.524 112 D N -0.686 119.721 120.400 0.013 0.000 2.593 112 D HA 0.055 4.678 4.640 -0.028 0.000 0.241 112 D C -0.331 175.913 176.300 -0.094 0.000 1.257 112 D CA -0.500 53.460 54.000 -0.067 0.000 0.828 112 D CB -0.625 40.120 40.800 -0.092 0.000 1.049 112 D HN -0.180 nan 8.370 nan 0.000 0.490 113 T N 0.845 115.406 114.554 0.013 0.000 2.907 113 T HA 0.204 4.537 4.350 -0.028 0.000 0.298 113 T C 0.244 174.937 174.700 -0.011 0.000 1.017 113 T CA -0.283 61.857 62.100 0.066 0.000 1.118 113 T CB 0.280 69.283 68.868 0.225 0.000 0.948 113 T HN -0.037 nan 8.240 nan 0.000 0.531 114 F N 2.288 122.232 119.950 -0.010 0.000 2.607 114 F HA 0.101 4.612 4.527 -0.028 0.000 0.374 114 F C 1.684 177.457 175.800 -0.046 0.000 1.104 114 F CA -0.113 57.846 58.000 -0.069 0.000 1.296 114 F CB 0.529 39.427 39.000 -0.169 0.000 1.085 114 F HN 0.500 nan 8.300 nan 0.000 0.584 115 K N 1.302 121.786 120.400 0.140 0.000 2.057 115 K HA -0.150 4.154 4.320 -0.028 0.000 0.207 115 K C 1.820 178.460 176.600 0.065 0.000 1.049 115 K CA 2.022 58.357 56.287 0.080 0.000 0.931 115 K CB -0.503 32.025 32.500 0.047 0.000 0.714 115 K HN 0.707 nan 8.250 nan 0.000 0.440 116 T N 1.080 115.662 114.554 0.046 0.000 2.759 116 T HA -0.145 4.189 4.350 -0.028 0.000 0.269 116 T C 1.517 176.214 174.700 -0.004 0.000 1.042 116 T CA 1.396 63.479 62.100 -0.028 0.000 1.140 116 T CB -0.235 68.530 68.868 -0.171 0.000 0.864 116 T HN 0.119 nan 8.240 nan 0.000 0.455 117 L N 1.172 122.394 121.223 -0.001 0.000 2.109 117 L HA 0.036 4.359 4.340 -0.028 0.000 0.207 117 L C 2.413 179.288 176.870 0.009 0.000 1.086 117 L CA 1.609 56.444 54.840 -0.007 0.000 0.760 117 L CB -0.544 41.509 42.059 -0.009 0.000 0.910 117 L HN 0.090 nan 8.230 nan 0.000 0.437 118 E N -0.048 120.174 120.200 0.037 0.000 2.058 118 E HA -0.233 4.100 4.350 -0.028 0.000 0.194 118 E C 1.905 178.512 176.600 0.012 0.000 0.997 118 E CA 1.440 57.852 56.400 0.021 0.000 0.801 118 E CB -0.475 29.272 29.700 0.078 0.000 0.746 118 E HN 0.552 nan 8.360 nan 0.000 0.450 119 N N 0.448 119.173 118.700 0.042 0.000 2.142 119 N HA -0.128 4.595 4.740 -0.028 0.000 0.186 119 N C 1.627 177.170 175.510 0.054 0.000 1.023 119 N CA 0.617 53.691 53.050 0.040 0.000 0.852 119 N CB -0.602 37.914 38.487 0.048 0.000 0.998 119 N HN 0.123 nan 8.380 nan 0.000 0.424 120 F N 1.409 121.326 119.950 -0.055 0.000 2.186 120 F HA 0.025 4.536 4.527 -0.028 0.000 0.299 120 F C 1.998 177.785 175.800 -0.022 0.000 1.090 120 F CA 0.868 58.846 58.000 -0.036 0.000 1.307 120 F CB -0.151 38.823 39.000 -0.043 0.000 1.019 120 F HN -0.071 nan 8.300 nan 0.000 0.489 121 I N 0.022 120.590 120.570 -0.004 0.000 2.226 121 I HA -0.250 3.903 4.170 -0.028 0.000 0.245 121 I C 2.308 178.394 176.117 -0.052 0.000 1.100 121 I CA 1.163 62.422 61.300 -0.069 0.000 1.374 121 I CB -0.468 37.335 38.000 -0.328 0.000 1.057 121 I HN 0.094 nan 8.210 nan 0.000 0.413 122 E N 0.628 120.790 120.200 -0.064 0.000 2.072 122 E HA -0.189 4.144 4.350 -0.028 0.000 0.191 122 E C 2.107 178.648 176.600 -0.098 0.000 0.985 122 E CA 1.075 57.445 56.400 -0.049 0.000 0.801 122 E CB -0.195 29.490 29.700 -0.026 0.000 0.750 122 E HN 0.460 nan 8.360 nan 0.000 0.452 123 E N 0.031 120.139 120.200 -0.153 0.000 2.107 123 E HA -0.084 4.250 4.350 -0.028 0.000 0.191 123 E C 2.204 178.614 176.600 -0.316 0.000 0.982 123 E CA 1.527 57.805 56.400 -0.204 0.000 0.809 123 E CB -0.494 29.091 29.700 -0.191 0.000 0.756 123 E HN 0.404 nan 8.360 nan 0.000 0.459 124 T N -0.732 113.564 114.554 -0.430 0.000 2.995 124 T HA -0.088 4.246 4.350 -0.028 0.000 0.269 124 T C 2.097 176.623 174.700 -0.289 0.000 1.091 124 T CA 1.298 63.100 62.100 -0.496 0.000 1.128 124 T CB -0.241 68.351 68.868 -0.461 0.000 0.891 124 T HN 0.134 nan 8.240 nan 0.000 0.492 125 S N 1.975 117.597 115.700 -0.131 0.000 2.382 125 S HA -0.032 4.421 4.470 -0.028 0.000 0.228 125 S C 2.050 176.586 174.600 -0.107 0.000 1.027 125 S CA 0.805 58.959 58.200 -0.077 0.000 0.991 125 S CB -0.963 62.231 63.200 -0.010 0.000 0.823 125 S HN 0.527 nan 8.310 nan 0.000 0.469 126 L N 1.013 122.152 121.223 -0.139 0.000 1.994 126 L HA -0.044 4.279 4.340 -0.028 0.000 0.208 126 L C 3.181 179.938 176.870 -0.187 0.000 1.071 126 L CA 1.850 56.610 54.840 -0.134 0.000 0.745 126 L CB -0.515 41.469 42.059 -0.126 0.000 0.892 126 L HN 0.375 nan 8.230 nan 0.000 0.431 127 R N -0.473 119.831 120.500 -0.327 0.000 2.091 127 R HA -0.211 4.113 4.340 -0.028 0.000 0.238 127 R C 1.677 177.771 176.300 -0.343 0.000 1.136 127 R CA 1.787 57.627 56.100 -0.432 0.000 0.959 127 R CB -0.142 29.715 30.300 -0.737 0.000 0.856 127 R HN 0.274 nan 8.270 nan 0.000 0.437 128 Y N 0.210 120.421 120.300 -0.148 0.000 2.493 128 Y HA 0.319 4.853 4.550 -0.027 0.000 0.275 128 Y C 0.445 176.264 175.900 -0.134 0.000 1.183 128 Y CA -0.342 57.664 58.100 -0.157 0.000 1.258 128 Y CB 0.366 38.685 38.460 -0.234 0.000 1.108 128 Y HN -0.044 nan 8.280 nan 0.000 0.521 129 S N 0.923 116.621 115.700 -0.003 0.000 3.631 129 S HA -0.178 4.275 4.470 -0.028 0.000 0.366 129 S C -0.050 174.542 174.600 -0.012 0.000 0.993 129 S CA 0.121 58.314 58.200 -0.010 0.000 1.167 129 S CB -1.841 61.360 63.200 0.002 0.000 0.909 129 S HN 0.335 nan 8.310 nan 0.000 0.478 130 L N 1.072 122.278 121.223 -0.027 0.000 2.349 130 L HA 0.414 4.737 4.340 -0.028 0.000 0.275 130 L C 0.839 177.711 176.870 0.004 0.000 1.115 130 L CA -0.197 54.621 54.840 -0.037 0.000 0.820 130 L CB 1.254 43.267 42.059 -0.077 0.000 1.135 130 L HN 0.310 nan 8.230 nan 0.000 0.445 131 S N 3.917 119.629 115.700 0.020 0.000 2.464 131 S HA 0.343 4.796 4.470 -0.028 0.000 0.313 131 S C -0.570 174.089 174.600 0.098 0.000 1.078 131 S CA -0.705 57.526 58.200 0.051 0.000 1.096 131 S CB 0.029 63.251 63.200 0.035 0.000 1.032 131 S HN 0.389 nan 8.310 nan 0.000 0.498 132 L N 7.124 128.420 121.223 0.123 0.000 2.257 132 L HA 0.496 4.819 4.340 -0.028 0.000 0.290 132 L C -0.864 176.157 176.870 0.252 0.000 1.044 132 L CA -0.564 54.384 54.840 0.180 0.000 0.810 132 L CB 0.633 42.782 42.059 0.149 0.000 1.193 132 L HN 0.699 nan 8.230 nan 0.000 0.425 133 Y N 4.820 125.232 120.300 0.186 0.000 2.327 133 Y HA 0.428 4.961 4.550 -0.028 0.000 0.336 133 Y C -0.346 175.649 175.900 0.158 0.000 1.035 133 Y CA -0.174 58.063 58.100 0.228 0.000 1.165 133 Y CB 0.771 39.477 38.460 0.410 0.000 1.181 133 Y HN 0.624 nan 8.280 nan 0.000 0.494 134 E N 4.617 124.726 120.200 -0.152 0.000 2.165 134 E HA 0.230 4.563 4.350 -0.028 0.000 0.266 134 E C -0.646 175.712 176.600 -0.403 0.000 0.889 134 E CA -0.732 55.600 56.400 -0.112 0.000 0.756 134 E CB 1.483 31.200 29.700 0.028 0.000 1.131 134 E HN 0.789 nan 8.360 nan 0.000 0.411 135 S N 2.114 117.633 115.700 -0.302 0.000 2.596 135 S HA -0.000 4.453 4.470 -0.028 0.000 0.260 135 S C 0.241 174.676 174.600 -0.275 0.000 1.336 135 S CA -0.700 57.344 58.200 -0.260 0.000 0.993 135 S CB 0.833 63.893 63.200 -0.234 0.000 0.923 135 S HN 0.487 nan 8.310 nan 0.000 0.567 136 D N -0.115 120.165 120.400 -0.200 0.000 2.339 136 D HA 0.095 4.719 4.640 -0.028 0.000 0.256 136 D C 1.182 177.386 176.300 -0.159 0.000 1.214 136 D CA -0.229 53.678 54.000 -0.156 0.000 0.877 136 D CB 0.525 41.261 40.800 -0.106 0.000 1.111 136 D HN 0.669 nan 8.370 nan 0.000 0.478 137 R N 2.987 123.401 120.500 -0.143 0.000 2.159 137 R HA -0.132 4.191 4.340 -0.028 0.000 0.237 137 R C 0.366 176.626 176.300 -0.066 0.000 1.131 137 R CA 1.286 57.316 56.100 -0.118 0.000 0.982 137 R CB 0.292 30.552 30.300 -0.066 0.000 0.868 137 R HN 0.461 nan 8.270 nan 0.000 0.453 138 D N -0.017 120.349 120.400 -0.057 0.000 2.354 138 D HA -0.035 4.589 4.640 -0.028 0.000 0.209 138 D C 0.064 176.345 176.300 -0.032 0.000 1.015 138 D CA 0.352 54.331 54.000 -0.035 0.000 0.867 138 D CB 0.223 41.005 40.800 -0.030 0.000 0.933 138 D HN 0.115 nan 8.370 nan 0.000 0.520 139 K N 1.119 121.492 120.400 -0.045 0.000 2.379 139 K HA 0.096 4.399 4.320 -0.028 0.000 0.284 139 K C -0.569 176.018 176.600 -0.022 0.000 1.044 139 K CA -0.263 56.002 56.287 -0.037 0.000 0.974 139 K CB 0.888 33.360 32.500 -0.048 0.000 0.962 139 K HN -0.081 nan 8.250 nan 0.000 0.474 140 C N 6.715 126.006 119.300 -0.015 0.000 2.520 140 C HA 0.203 4.647 4.460 -0.028 0.000 0.369 140 C C -0.663 174.320 174.990 -0.011 0.000 1.244 140 C CA -0.027 58.988 59.018 -0.006 0.000 1.677 140 C CB -1.737 25.998 27.740 -0.009 0.000 2.324 140 C HN 0.925 nan 8.230 nan 0.000 0.557 141 E N 3.267 123.465 120.200 -0.004 0.000 2.390 141 E HA 0.474 4.807 4.350 -0.028 0.000 0.280 141 E C -0.675 175.921 176.600 -0.006 0.000 0.992 141 E CA -0.646 55.742 56.400 -0.019 0.000 0.790 141 E CB 0.998 30.676 29.700 -0.036 0.000 1.248 141 E HN 0.491 nan 8.360 nan 0.000 0.447 142 T N -0.965 113.568 114.554 -0.035 0.000 2.788 142 T HA 0.141 4.474 4.350 -0.028 0.000 0.287 142 T C 1.226 175.899 174.700 -0.044 0.000 1.007 142 T CA -0.447 61.631 62.100 -0.036 0.000 1.005 142 T CB 0.961 69.774 68.868 -0.091 0.000 1.012 142 T HN 0.714 nan 8.240 nan 0.000 0.530 143 M N 0.986 120.592 119.600 0.010 0.000 2.108 143 M HA -0.049 4.414 4.480 -0.028 0.000 0.261 143 M C 2.411 178.611 176.300 -0.165 0.000 1.066 143 M CA 2.073 57.414 55.300 0.068 0.000 1.107 143 M CB -0.833 31.955 32.600 0.314 0.000 1.356 143 M HN 0.926 nan 8.290 nan 0.000 0.406 144 A N 0.214 122.632 122.820 -0.671 0.000 1.908 144 A HA -0.222 4.081 4.320 -0.028 0.000 0.218 144 A C 1.808 179.145 177.584 -0.412 0.000 1.181 144 A CA 2.083 53.421 52.037 -1.166 0.000 0.627 144 A CB -0.823 17.299 19.000 -1.462 0.000 0.818 144 A HN 0.682 nan 8.150 nan 0.000 0.445 145 E N -0.361 119.688 120.200 -0.253 0.000 2.106 145 E HA -0.070 4.264 4.350 -0.028 0.000 0.192 145 E C 2.287 178.853 176.600 -0.057 0.000 0.984 145 E CA 0.847 57.175 56.400 -0.119 0.000 0.806 145 E CB -0.275 29.369 29.700 -0.093 0.000 0.750 145 E HN 0.632 nan 8.360 nan 0.000 0.458 146 A N 0.649 123.420 122.820 -0.081 0.000 1.902 146 A HA -0.158 4.146 4.320 -0.028 0.000 0.217 146 A C 1.829 179.359 177.584 -0.090 0.000 1.181 146 A CA 1.076 53.050 52.037 -0.106 0.000 0.623 146 A CB -0.651 18.222 19.000 -0.212 0.000 0.818 146 A HN 0.172 nan 8.150 nan 0.000 0.443 147 F N -0.104 119.857 119.950 0.019 0.000 2.234 147 F HA -0.068 4.442 4.527 -0.028 0.000 0.299 147 F C 2.313 178.225 175.800 0.187 0.000 1.087 147 F CA 1.513 59.598 58.000 0.142 0.000 1.340 147 F CB -0.252 38.916 39.000 0.280 0.000 1.031 147 F HN 0.302 nan 8.300 nan 0.000 0.500 148 E N 0.205 120.546 120.200 0.236 0.000 2.085 148 E HA -0.169 4.165 4.350 -0.028 0.000 0.194 148 E C 2.073 178.748 176.600 0.126 0.000 0.994 148 E CA 2.152 58.651 56.400 0.164 0.000 0.801 148 E CB -0.617 29.120 29.700 0.062 0.000 0.743 148 E HN 0.230 nan 8.360 nan 0.000 0.453 149 T N 0.253 114.867 114.554 0.100 0.000 2.746 149 T HA -0.124 4.210 4.350 -0.028 0.000 0.267 149 T C 1.477 176.230 174.700 0.088 0.000 1.039 149 T CA 1.238 63.387 62.100 0.083 0.000 1.142 149 T CB -0.600 68.322 68.868 0.089 0.000 0.866 149 T HN 0.286 nan 8.240 nan 0.000 0.444 150 F N 1.672 121.581 119.950 -0.068 0.000 2.091 150 F HA -0.093 4.417 4.527 -0.029 0.000 0.299 150 F C 1.949 177.707 175.800 -0.070 0.000 1.103 150 F CA 1.061 58.908 58.000 -0.255 0.000 1.228 150 F CB -0.389 38.383 39.000 -0.381 0.000 0.984 150 F HN 0.017 nan 8.300 nan 0.000 0.477 151 L N 0.239 121.496 121.223 0.058 0.000 2.201 151 L HA -0.184 4.140 4.340 -0.028 0.000 0.212 151 L C 2.243 179.068 176.870 -0.074 0.000 1.105 151 L CA 1.579 56.414 54.840 -0.009 0.000 0.775 151 L CB -1.204 40.965 42.059 0.182 0.000 0.913 151 L HN 0.385 nan 8.230 nan 0.000 0.440 152 Q N -1.292 118.470 119.800 -0.065 0.000 2.119 152 Q HA -0.142 4.182 4.340 -0.028 0.000 0.201 152 Q C 2.216 178.099 176.000 -0.195 0.000 0.972 152 Q CA 1.169 56.919 55.803 -0.089 0.000 0.847 152 Q CB 0.022 28.730 28.738 -0.050 0.000 0.903 152 Q HN 0.332 nan 8.270 nan 0.000 0.433 153 V N -0.282 119.435 119.914 -0.329 0.000 2.453 153 V HA -0.137 3.966 4.120 -0.028 0.000 0.247 153 V C 0.480 176.050 176.094 -0.872 0.000 1.048 153 V CA 1.254 63.192 62.300 -0.604 0.000 1.049 153 V CB -0.108 31.287 31.823 -0.713 0.000 0.672 153 V HN 0.205 nan 8.190 nan 0.000 0.457 154 F N 0.945 120.655 119.950 -0.401 0.000 2.471 154 F HA 0.404 4.916 4.527 -0.026 0.000 0.318 154 F C -1.575 174.071 175.800 -0.256 0.000 1.308 154 F CA -2.730 55.041 58.000 -0.381 0.000 1.162 154 F CB 0.657 39.255 39.000 -0.671 0.000 1.383 154 F HN 0.082 nan 8.300 nan 0.000 0.552 155 P HA -0.167 nan 4.420 nan 0.000 0.230 155 P C 1.084 178.413 177.300 0.049 0.000 1.158 155 P CA 1.084 64.188 63.100 0.007 0.000 0.769 155 P CB 0.219 31.919 31.700 -0.001 0.000 0.807 156 E N -0.104 120.134 120.200 0.064 0.000 2.427 156 E HA -0.031 4.302 4.350 -0.028 0.000 0.196 156 E C -0.045 176.603 176.600 0.080 0.000 1.028 156 E CA 0.449 56.896 56.400 0.078 0.000 0.864 156 E CB -1.312 28.436 29.700 0.080 0.000 0.813 156 E HN 0.065 nan 8.360 nan 0.000 0.514 157 T N 2.099 116.687 114.554 0.056 0.000 2.867 157 T HA 0.103 4.437 4.350 -0.028 0.000 0.297 157 T C 0.686 175.429 174.700 0.073 0.000 0.989 157 T CA 0.145 62.269 62.100 0.040 0.000 1.159 157 T CB 1.188 70.064 68.868 0.015 0.000 0.928 157 T HN 0.145 nan 8.240 nan 0.000 0.538 158 K N 1.061 121.492 120.400 0.051 0.000 2.399 158 K HA 0.456 4.760 4.320 -0.028 0.000 0.196 158 K C 0.531 177.083 176.600 -0.080 0.000 1.117 158 K CA -0.017 56.307 56.287 0.062 0.000 0.965 158 K CB 0.823 33.408 32.500 0.143 0.000 0.983 158 K HN 0.641 nan 8.250 nan 0.000 0.531 159 A N 1.226 123.923 122.820 -0.203 0.000 2.574 159 A HA 0.673 4.976 4.320 -0.028 0.000 0.297 159 A C -1.533 175.911 177.584 -0.232 0.000 1.062 159 A CA -0.694 51.172 52.037 -0.285 0.000 0.686 159 A CB 1.261 19.801 19.000 -0.766 0.000 1.285 159 A HN 0.082 nan 8.150 nan 0.000 0.403 160 I N 1.517 121.958 120.570 -0.215 0.000 2.533 160 I HA 0.384 4.538 4.170 -0.028 0.000 0.290 160 I C -0.625 175.336 176.117 -0.260 0.000 1.056 160 I CA -1.082 60.045 61.300 -0.288 0.000 1.057 160 I CB 2.154 39.842 38.000 -0.520 0.000 1.240 160 I HN 0.373 nan 8.210 nan 0.000 0.423 161 V N 6.846 126.543 119.914 -0.362 0.000 2.583 161 V HA 0.404 4.507 4.120 -0.028 0.000 0.287 161 V C 0.066 175.812 176.094 -0.580 0.000 1.051 161 V CA -0.072 61.928 62.300 -0.499 0.000 1.010 161 V CB 1.217 32.573 31.823 -0.778 0.000 0.988 161 V HN 0.440 nan 8.190 nan 0.000 0.478 162 I N 2.726 123.041 120.570 -0.424 0.000 2.569 162 I HA 0.436 4.589 4.170 -0.028 0.000 0.290 162 I C 0.940 176.892 176.117 -0.274 0.000 1.088 162 I CA -0.522 60.585 61.300 -0.321 0.000 1.047 162 I CB 2.082 39.949 38.000 -0.221 0.000 1.237 162 I HN 0.671 nan 8.210 nan 0.000 0.421 163 G N 6.153 114.821 108.800 -0.220 0.000 3.424 163 G HA2 0.208 4.152 3.960 -0.028 0.000 0.263 163 G HA3 0.208 4.152 3.960 -0.028 0.000 0.263 163 G C 0.238 175.045 174.900 -0.155 0.000 1.310 163 G CA -0.038 44.952 45.100 -0.183 0.000 1.089 163 G HN 0.551 nan 8.290 nan 0.000 0.534 164 I N 0.196 120.678 120.570 -0.147 0.000 2.634 164 I HA 0.365 4.519 4.170 -0.028 0.000 0.284 164 I C 0.178 176.204 176.117 -0.152 0.000 1.124 164 I CA -0.599 60.630 61.300 -0.119 0.000 1.417 164 I CB 0.581 38.522 38.000 -0.100 0.000 1.396 164 I HN 0.083 nan 8.210 nan 0.000 0.571 165 R N 4.815 125.243 120.500 -0.119 0.000 2.832 165 R HA 0.331 4.654 4.340 -0.028 0.000 0.271 165 R C 0.651 176.908 176.300 -0.073 0.000 0.996 165 R CA -0.859 55.165 56.100 -0.126 0.000 0.977 165 R CB 1.026 31.279 30.300 -0.078 0.000 1.168 165 R HN 0.619 nan 8.270 nan 0.000 0.482 166 H N 0.462 119.515 119.070 -0.029 0.000 2.457 166 H HA -0.097 4.442 4.556 -0.027 0.000 0.297 166 H C 1.445 176.728 175.328 -0.074 0.000 1.092 166 H CA 2.125 58.142 56.048 -0.051 0.000 1.309 166 H CB 0.120 29.857 29.762 -0.040 0.000 1.382 166 H HN 0.641 nan 8.280 nan 0.000 0.535 167 T N -1.855 112.738 114.554 0.065 0.000 3.129 167 T HA 0.009 4.342 4.350 -0.028 0.000 0.251 167 T C 0.489 175.176 174.700 -0.021 0.000 1.117 167 T CA -0.315 61.788 62.100 0.006 0.000 1.034 167 T CB 0.216 69.088 68.868 0.007 0.000 0.968 167 T HN -0.014 nan 8.240 nan 0.000 0.526 168 D N 3.043 123.433 120.400 -0.016 0.000 2.360 168 D HA 0.254 4.878 4.640 -0.028 0.000 0.242 168 D C -2.503 173.762 176.300 -0.058 0.000 1.184 168 D CA -1.871 52.116 54.000 -0.022 0.000 0.930 168 D CB 0.342 41.139 40.800 -0.005 0.000 1.161 168 D HN 0.111 nan 8.370 nan 0.000 0.447 169 P HA -0.023 nan 4.420 nan 0.000 0.262 169 P C -0.111 177.104 177.300 -0.143 0.000 1.182 169 P CA 0.175 63.107 63.100 -0.279 0.000 0.761 169 P CB -0.013 31.582 31.700 -0.175 0.000 0.795 170 F N 1.083 121.034 119.950 0.001 0.000 3.006 170 F HA -0.207 4.303 4.527 -0.028 0.000 0.289 170 F C 1.568 177.361 175.800 -0.012 0.000 0.772 170 F CA 1.179 59.177 58.000 -0.004 0.000 1.162 170 F CB -2.517 36.485 39.000 0.004 0.000 1.382 170 F HN 0.480 nan 8.300 nan 0.000 0.406 171 G N 0.084 108.926 108.800 0.069 0.000 2.939 171 G HA2 0.025 3.968 3.960 -0.028 0.000 0.210 171 G HA3 0.025 3.968 3.960 -0.028 0.000 0.210 171 G C 1.400 176.370 174.900 0.116 0.000 1.160 171 G CA 0.502 45.648 45.100 0.076 0.000 0.770 171 G HN 0.530 nan 8.290 nan 0.000 0.543 172 E N 1.048 121.219 120.200 -0.048 0.000 2.118 172 E HA -0.192 4.142 4.350 -0.028 0.000 0.195 172 E C 0.581 176.822 176.600 -0.597 0.000 0.992 172 E CA 0.999 57.194 56.400 -0.342 0.000 0.804 172 E CB -0.421 28.924 29.700 -0.591 0.000 0.741 172 E HN 0.492 nan 8.360 nan 0.000 0.458 173 H N 0.165 119.258 119.070 0.039 0.000 2.567 173 H HA 0.370 4.910 4.556 -0.028 0.000 0.267 173 H C 0.465 175.858 175.328 0.108 0.000 1.148 173 H CA -0.422 55.631 56.048 0.008 0.000 1.031 173 H CB 0.282 30.034 29.762 -0.016 0.000 1.691 173 H HN 0.020 nan 8.280 nan 0.000 0.588 174 L N 1.357 122.725 121.223 0.241 0.000 2.483 174 L HA 0.038 4.361 4.340 -0.028 0.000 0.277 174 L C 0.652 177.646 176.870 0.207 0.000 1.248 174 L CA 0.619 55.559 54.840 0.167 0.000 0.825 174 L CB 0.444 42.550 42.059 0.079 0.000 1.096 174 L HN -0.005 nan 8.230 nan 0.000 0.512 175 K N 1.521 121.983 120.400 0.103 0.000 2.328 175 K HA 0.343 4.646 4.320 -0.028 0.000 0.246 175 K C -2.032 174.602 176.600 0.057 0.000 0.955 175 K CA -1.827 54.520 56.287 0.099 0.000 0.817 175 K CB 1.533 34.084 32.500 0.085 0.000 1.208 175 K HN 0.116 nan 8.250 nan 0.000 0.432 176 P HA -0.005 nan 4.420 nan 0.000 0.218 176 P C -0.106 177.222 177.300 0.047 0.000 1.149 176 P CA 1.188 64.313 63.100 0.042 0.000 0.817 176 P CB 0.296 32.028 31.700 0.053 0.000 0.785 177 I N -0.344 120.279 120.570 0.088 0.000 2.497 177 I HA 0.275 4.429 4.170 -0.028 0.000 0.284 177 I C -0.504 175.750 176.117 0.228 0.000 1.060 177 I CA -0.630 60.760 61.300 0.150 0.000 1.071 177 I CB 1.709 39.816 38.000 0.178 0.000 1.216 177 I HN -0.077 nan 8.210 nan 0.000 0.442 178 Q N 4.969 124.907 119.800 0.230 0.000 2.472 178 Q HA 0.535 4.859 4.340 -0.028 0.000 0.281 178 Q C -1.671 174.271 176.000 -0.097 0.000 0.997 178 Q CA -1.284 54.599 55.803 0.134 0.000 0.828 178 Q CB 2.303 31.056 28.738 0.025 0.000 1.443 178 Q HN 0.338 nan 8.270 nan 0.000 0.390 179 K N 1.244 121.421 120.400 -0.373 0.000 2.276 179 K HA 0.179 4.482 4.320 -0.028 0.000 0.259 179 K C 0.150 176.483 176.600 -0.446 0.000 1.001 179 K CA 0.450 56.386 56.287 -0.585 0.000 0.927 179 K CB 0.516 32.669 32.500 -0.578 0.000 0.969 179 K HN 0.774 nan 8.250 nan 0.000 0.490 180 T N -0.617 113.591 114.554 -0.576 0.000 2.795 180 T HA -0.004 4.329 4.350 -0.028 0.000 0.314 180 T C 0.281 174.755 174.700 -0.376 0.000 1.069 180 T CA -0.766 60.966 62.100 -0.613 0.000 1.071 180 T CB 0.413 68.798 68.868 -0.805 0.000 0.988 180 T HN 0.338 nan 8.240 nan 0.000 0.543 181 D N 0.106 120.307 120.400 -0.331 0.000 2.371 181 D HA 0.353 4.977 4.640 -0.028 0.000 0.242 181 D C 1.479 177.761 176.300 -0.029 0.000 1.218 181 D CA 0.040 53.955 54.000 -0.141 0.000 0.945 181 D CB 0.545 41.288 40.800 -0.095 0.000 1.137 181 D HN 0.709 nan 8.370 nan 0.000 0.464 182 A N 1.483 124.296 122.820 -0.011 0.000 2.019 182 A HA -0.201 4.103 4.320 -0.028 0.000 0.219 182 A C 1.450 179.060 177.584 0.043 0.000 1.164 182 A CA 1.288 53.327 52.037 0.004 0.000 0.644 182 A CB -0.505 18.492 19.000 -0.005 0.000 0.805 182 A HN 0.643 nan 8.150 nan 0.000 0.449 183 N N -2.062 116.692 118.700 0.091 0.000 2.398 183 N HA -0.016 4.708 4.740 -0.028 0.000 0.188 183 N C -0.126 175.416 175.510 0.053 0.000 1.122 183 N CA -0.050 53.041 53.050 0.068 0.000 0.866 183 N CB -0.178 38.343 38.487 0.056 0.000 0.970 183 N HN 0.559 nan 8.380 nan 0.000 0.462 184 W N 1.802 123.047 121.300 -0.092 0.000 2.497 184 W HA 0.510 5.154 4.660 -0.027 0.000 0.359 184 W C -1.857 174.612 176.519 -0.084 0.000 1.131 184 W CA -1.747 55.540 57.345 -0.096 0.000 1.280 184 W CB 0.202 29.530 29.460 -0.219 0.000 1.319 184 W HN -0.166 nan 8.180 nan 0.000 0.626 185 P HA -0.068 nan 4.420 nan 0.000 0.268 185 P C -0.531 176.815 177.300 0.075 0.000 1.208 185 P CA 0.101 63.322 63.100 0.201 0.000 0.777 185 P CB 0.631 32.566 31.700 0.391 0.000 0.875 186 D N 1.869 122.322 120.400 0.088 0.000 2.339 186 D HA 0.374 4.997 4.640 -0.028 0.000 0.241 186 D C -0.799 175.560 176.300 0.098 0.000 1.183 186 D CA -0.033 53.955 54.000 -0.021 0.000 0.859 186 D CB -0.677 40.135 40.800 0.021 0.000 1.067 186 D HN 0.258 nan 8.370 nan 0.000 0.484 187 F N 1.240 121.159 119.950 -0.052 0.000 2.779 187 F HA 0.443 4.953 4.527 -0.028 0.000 0.316 187 F C -1.653 174.026 175.800 -0.202 0.000 1.164 187 F CA -1.485 56.472 58.000 -0.072 0.000 0.924 187 F CB 0.640 39.625 39.000 -0.026 0.000 1.348 187 F HN -0.033 nan 8.300 nan 0.000 0.467 188 Y N 1.719 122.032 120.300 0.023 0.000 2.335 188 Y HA 0.484 5.019 4.550 -0.025 0.000 0.331 188 Y C 0.488 176.348 175.900 -0.067 0.000 1.094 188 Y CA -0.189 57.821 58.100 -0.150 0.000 1.253 188 Y CB 0.950 39.155 38.460 -0.425 0.000 1.203 188 Y HN 0.346 nan 8.280 nan 0.000 0.508 189 R N 4.714 125.208 120.500 -0.010 0.000 2.267 189 R HA 0.350 4.674 4.340 -0.028 0.000 0.319 189 R C -1.197 175.074 176.300 -0.048 0.000 1.067 189 R CA -0.364 55.704 56.100 -0.054 0.000 0.936 189 R CB 0.406 30.599 30.300 -0.178 0.000 1.006 189 R HN 0.576 nan 8.270 nan 0.000 0.452 190 L N 4.083 125.247 121.223 -0.098 0.000 2.276 190 L HA 0.291 4.614 4.340 -0.028 0.000 0.286 190 L C 0.072 176.872 176.870 -0.117 0.000 1.024 190 L CA -0.211 54.575 54.840 -0.090 0.000 0.826 190 L CB 1.233 43.233 42.059 -0.098 0.000 1.211 190 L HN 0.514 nan 8.230 nan 0.000 0.422 191 Q N 4.576 124.326 119.800 -0.084 0.000 2.965 191 Q HA 0.242 4.566 4.340 -0.028 0.000 0.288 191 Q C -2.010 173.946 176.000 -0.072 0.000 0.974 191 Q CA -1.494 54.244 55.803 -0.109 0.000 0.849 191 Q CB 1.565 30.238 28.738 -0.110 0.000 1.280 191 Q HN 0.392 nan 8.270 nan 0.000 0.441 192 P HA 0.003 nan 4.420 nan 0.000 0.255 192 P C 0.283 177.589 177.300 0.010 0.000 1.248 192 P CA 0.198 63.306 63.100 0.013 0.000 0.807 192 P CB 0.351 32.057 31.700 0.010 0.000 1.150 193 L N -1.362 119.765 121.223 -0.160 0.000 2.808 193 L HA 0.270 4.594 4.340 -0.028 0.000 0.246 193 L C 1.602 178.303 176.870 -0.282 0.000 1.153 193 L CA 0.369 54.996 54.840 -0.354 0.000 0.956 193 L CB -0.546 41.226 42.059 -0.478 0.000 1.270 193 L HN -0.185 nan 8.230 nan 0.000 0.528 194 L N -0.206 120.894 121.223 -0.206 0.000 2.079 194 L HA -0.204 4.119 4.340 -0.028 0.000 0.210 194 L C 2.250 178.961 176.870 -0.265 0.000 1.081 194 L CA 1.346 55.962 54.840 -0.374 0.000 0.752 194 L CB -0.664 41.002 42.059 -0.655 0.000 0.896 194 L HN 0.529 nan 8.230 nan 0.000 0.433 195 H N -3.337 115.747 119.070 0.023 0.000 2.539 195 H HA -0.026 4.514 4.556 -0.028 0.000 0.267 195 H C -0.124 175.265 175.328 0.102 0.000 0.982 195 H CA -0.536 55.575 56.048 0.106 0.000 1.146 195 H CB -0.600 29.205 29.762 0.072 0.000 1.382 195 H HN 0.178 nan 8.280 nan 0.000 0.577 196 W N 4.042 125.061 121.300 -0.469 0.000 2.287 196 W HA 0.149 4.791 4.660 -0.031 0.000 0.313 196 W C 0.452 176.876 176.519 -0.158 0.000 1.267 196 W CA -0.318 56.849 57.345 -0.295 0.000 1.201 196 W CB 0.566 29.815 29.460 -0.351 0.000 1.196 196 W HN 0.315 nan 8.180 nan 0.000 0.536 197 N N 1.433 120.167 118.700 0.057 0.000 2.502 197 N HA 0.280 5.003 4.740 -0.028 0.000 0.280 197 N C 0.416 175.946 175.510 0.032 0.000 1.223 197 N CA -0.676 52.400 53.050 0.043 0.000 0.966 197 N CB 0.208 38.716 38.487 0.034 0.000 1.203 197 N HN 0.299 nan 8.380 nan 0.000 0.565 198 L N -0.251 120.975 121.223 0.003 0.000 2.083 198 L HA 0.043 4.366 4.340 -0.028 0.000 0.209 198 L C 2.123 178.983 176.870 -0.017 0.000 1.083 198 L CA 2.115 56.899 54.840 -0.093 0.000 0.752 198 L CB -1.371 40.688 42.059 -0.001 0.000 0.899 198 L HN 0.806 nan 8.230 nan 0.000 0.433 199 A N -0.592 122.348 122.820 0.200 0.000 1.933 199 A HA -0.246 4.057 4.320 -0.028 0.000 0.218 199 A C 2.050 179.801 177.584 0.278 0.000 1.175 199 A CA 2.029 54.314 52.037 0.413 0.000 0.628 199 A CB -0.933 18.288 19.000 0.367 0.000 0.814 199 A HN 0.684 nan 8.150 nan 0.000 0.444 200 N N 0.036 118.818 118.700 0.136 0.000 2.084 200 N HA -0.104 4.619 4.740 -0.028 0.000 0.190 200 N C 1.537 177.207 175.510 0.265 0.000 1.030 200 N CA 1.361 54.460 53.050 0.081 0.000 0.849 200 N CB -0.219 38.142 38.487 -0.211 0.000 1.012 200 N HN 0.327 nan 8.380 nan 0.000 0.423 201 I N 0.411 121.106 120.570 0.209 0.000 2.127 201 I HA -0.263 3.890 4.170 -0.028 0.000 0.241 201 I C 1.842 177.941 176.117 -0.031 0.000 1.075 201 I CA 1.540 62.866 61.300 0.042 0.000 1.334 201 I CB -1.192 36.621 38.000 -0.313 0.000 1.040 201 I HN 0.361 nan 8.210 nan 0.000 0.405 202 W N 0.591 121.811 121.300 -0.132 0.000 2.381 202 W HA -0.179 4.464 4.660 -0.028 0.000 0.301 202 W C 3.071 179.248 176.519 -0.570 0.000 1.205 202 W CA 0.862 57.948 57.345 -0.431 0.000 1.285 202 W CB -0.587 28.430 29.460 -0.737 0.000 1.133 202 W HN 0.043 nan 8.180 nan 0.000 0.521 203 S N 0.407 115.967 115.700 -0.233 0.000 2.353 203 S HA -0.280 4.174 4.470 -0.028 0.000 0.222 203 S C 1.742 176.498 174.600 0.259 0.000 1.035 203 S CA 1.696 59.942 58.200 0.077 0.000 1.025 203 S CB -0.678 62.773 63.200 0.418 0.000 0.902 203 S HN 0.250 nan 8.310 nan 0.000 0.440 204 F N 1.321 121.299 119.950 0.046 0.000 2.146 204 F HA 0.090 4.600 4.527 -0.029 0.000 0.298 204 F C 1.859 177.695 175.800 0.060 0.000 1.096 204 F CA 1.164 59.119 58.000 -0.075 0.000 1.275 204 F CB -0.512 38.423 39.000 -0.108 0.000 1.008 204 F HN 0.284 nan 8.300 nan 0.000 0.480 205 L N 0.114 121.386 121.223 0.082 0.000 2.093 205 L HA -0.122 4.201 4.340 -0.028 0.000 0.208 205 L C 2.035 178.860 176.870 -0.075 0.000 1.085 205 L CA 1.683 56.519 54.840 -0.007 0.000 0.755 205 L CB -0.794 41.305 42.059 0.067 0.000 0.904 205 L HN 0.201 nan 8.230 nan 0.000 0.435 206 L N -2.160 119.008 121.223 -0.092 0.000 2.056 206 L HA -0.227 4.097 4.340 -0.028 0.000 0.207 206 L C 2.428 179.257 176.870 -0.069 0.000 1.078 206 L CA 1.258 55.989 54.840 -0.181 0.000 0.749 206 L CB -0.708 41.179 42.059 -0.286 0.000 0.901 206 L HN 0.307 nan 8.230 nan 0.000 0.433 207 Y N 0.847 121.109 120.300 -0.063 0.000 2.274 207 Y HA -0.276 4.257 4.550 -0.029 0.000 0.290 207 Y C 2.854 178.699 175.900 -0.092 0.000 1.145 207 Y CA 1.340 59.441 58.100 0.003 0.000 1.203 207 Y CB -0.185 38.420 38.460 0.241 0.000 0.984 207 Y HN 0.268 nan 8.280 nan 0.000 0.533 208 S N -0.060 115.522 115.700 -0.197 0.000 2.442 208 S HA -0.218 4.235 4.470 -0.028 0.000 0.236 208 S C 1.363 175.865 174.600 -0.164 0.000 1.007 208 S CA 1.078 59.119 58.200 -0.265 0.000 0.965 208 S CB -0.625 62.394 63.200 -0.302 0.000 0.773 208 S HN 0.696 nan 8.310 nan 0.000 0.504 209 N N 0.874 119.477 118.700 -0.162 0.000 2.741 209 N HA -0.142 4.582 4.740 -0.028 0.000 0.251 209 N C -0.999 174.568 175.510 0.095 0.000 1.112 209 N CA 1.041 54.023 53.050 -0.113 0.000 0.750 209 N CB -1.463 36.834 38.487 -0.316 0.000 1.119 209 N HN 0.630 nan 8.380 nan 0.000 0.561 210 E N 0.451 120.715 120.200 0.108 0.000 2.349 210 E HA 0.317 4.650 4.350 -0.028 0.000 0.265 210 E C -2.023 174.690 176.600 0.188 0.000 1.064 210 E CA -1.358 55.158 56.400 0.194 0.000 0.886 210 E CB 0.267 30.107 29.700 0.234 0.000 1.036 210 E HN 0.263 nan 8.360 nan 0.000 0.413 211 P HA 0.154 nan 4.420 nan 0.000 0.268 211 P C -0.280 177.292 177.300 0.454 0.000 1.204 211 P CA 0.375 63.644 63.100 0.280 0.000 0.768 211 P CB 0.528 32.370 31.700 0.238 0.000 0.842 212 I N 2.090 122.869 120.570 0.349 0.000 2.530 212 I HA 0.196 4.349 4.170 -0.028 0.000 0.297 212 I C 0.801 176.878 176.117 -0.067 0.000 1.011 212 I CA -1.105 60.334 61.300 0.232 0.000 1.107 212 I CB 1.896 40.038 38.000 0.236 0.000 1.285 212 I HN 0.407 nan 8.210 nan 0.000 0.436 213 C N 5.811 124.691 119.300 -0.699 0.000 2.523 213 C HA -0.028 4.415 4.460 -0.028 0.000 0.406 213 C C 1.819 176.679 174.990 -0.217 0.000 1.449 213 C CA -0.096 58.389 59.018 -0.888 0.000 1.588 213 C CB -0.410 26.756 27.740 -0.957 0.000 2.514 213 C HN 0.781 nan 8.230 nan 0.000 0.606 214 E N 3.495 123.622 120.200 -0.122 0.000 2.418 214 E HA -0.089 4.244 4.350 -0.028 0.000 0.197 214 E C 1.904 178.533 176.600 0.049 0.000 1.026 214 E CA 0.743 57.192 56.400 0.081 0.000 0.862 214 E CB -0.063 29.722 29.700 0.141 0.000 0.799 214 E HN 0.831 nan 8.360 nan 0.000 0.518 215 L N -0.162 120.883 121.223 -0.297 0.000 2.079 215 L HA -0.226 4.097 4.340 -0.028 0.000 0.210 215 L C 2.185 179.018 176.870 -0.061 0.000 1.081 215 L CA 1.263 55.834 54.840 -0.448 0.000 0.752 215 L CB -0.649 40.717 42.059 -1.154 0.000 0.896 215 L HN 0.140 nan 8.230 nan 0.000 0.433 216 Y N -0.401 119.971 120.300 0.120 0.000 2.293 216 Y HA -0.220 4.314 4.550 -0.027 0.000 0.291 216 Y C 2.746 178.658 175.900 0.019 0.000 1.137 216 Y CA 1.033 59.260 58.100 0.211 0.000 1.202 216 Y CB -0.548 38.159 38.460 0.412 0.000 0.990 216 Y HN 0.074 nan 8.280 nan 0.000 0.537 217 R N -0.098 120.550 120.500 0.247 0.000 2.159 217 R HA -0.167 4.156 4.340 -0.028 0.000 0.237 217 R C 0.950 177.145 176.300 -0.176 0.000 1.131 217 R CA 1.526 57.613 56.100 -0.021 0.000 0.982 217 R CB -0.984 29.423 30.300 0.179 0.000 0.868 217 R HN 0.428 nan 8.270 nan 0.000 0.453 218 Y N -1.376 118.936 120.300 0.021 0.000 2.470 218 Y HA 0.278 4.811 4.550 -0.028 0.000 0.284 218 Y C 1.352 177.249 175.900 -0.005 0.000 1.188 218 Y CA 0.415 58.538 58.100 0.039 0.000 1.269 218 Y CB 0.909 39.427 38.460 0.096 0.000 1.094 218 Y HN 0.328 nan 8.280 nan 0.000 0.518 219 G N -0.922 107.910 108.800 0.053 0.000 2.184 219 G HA2 -0.245 3.699 3.960 -0.028 0.000 0.206 219 G HA3 -0.245 3.699 3.960 -0.028 0.000 0.206 219 G C -0.001 174.827 174.900 -0.120 0.000 0.995 219 G CA -0.733 44.325 45.100 -0.070 0.000 0.651 219 G HN 0.167 nan 8.290 nan 0.000 0.511 220 F N 1.548 121.478 119.950 -0.033 0.000 2.471 220 F HA 0.458 4.968 4.527 -0.028 0.000 0.353 220 F C 1.875 177.862 175.800 0.312 0.000 1.113 220 F CA 1.109 59.126 58.000 0.029 0.000 1.262 220 F CB 1.458 40.374 39.000 -0.141 0.000 1.146 220 F HN 0.088 nan 8.300 nan 0.000 0.578 221 T N -2.821 112.023 114.554 0.484 0.000 3.004 221 T HA 0.224 4.557 4.350 -0.028 0.000 0.266 221 T C 0.138 175.136 174.700 0.497 0.000 0.986 221 T CA -0.035 62.414 62.100 0.582 0.000 0.902 221 T CB 0.261 69.385 68.868 0.425 0.000 1.118 221 T HN 0.454 nan 8.240 nan 0.000 0.522 222 S N 0.725 116.686 115.700 0.436 0.000 2.562 222 S HA 0.583 5.036 4.470 -0.028 0.000 0.274 222 S C -1.653 173.111 174.600 0.274 0.000 1.160 222 S CA -0.872 57.517 58.200 0.315 0.000 0.933 222 S CB 0.882 64.210 63.200 0.213 0.000 1.100 222 S HN 0.377 nan 8.310 nan 0.000 0.468 223 L N 5.116 126.457 121.223 0.197 0.000 2.297 223 L HA 0.547 4.871 4.340 -0.028 0.000 0.277 223 L C 1.165 178.155 176.870 0.200 0.000 1.040 223 L CA -0.585 54.327 54.840 0.119 0.000 0.867 223 L CB 0.566 42.586 42.059 -0.064 0.000 1.244 223 L HN 0.814 nan 8.230 nan 0.000 0.433 224 G N 2.456 111.408 108.800 0.254 0.000 2.714 224 G HA2 0.153 4.096 3.960 -0.028 0.000 0.197 224 G HA3 0.153 4.096 3.960 -0.028 0.000 0.197 224 G C -0.054 174.962 174.900 0.193 0.000 1.449 224 G CA -0.544 44.672 45.100 0.194 0.000 1.065 224 G HN 0.652 nan 8.290 nan 0.000 0.575 225 N N -1.550 117.179 118.700 0.049 0.000 2.408 225 N HA 0.192 4.916 4.740 -0.028 0.000 0.260 225 N C 1.305 176.602 175.510 -0.356 0.000 1.242 225 N CA 0.247 53.226 53.050 -0.118 0.000 0.959 225 N CB 1.241 39.661 38.487 -0.111 0.000 1.201 225 N HN 0.576 nan 8.380 nan 0.000 0.511 226 V N -3.525 115.981 119.914 -0.680 0.000 2.626 226 V HA -0.110 3.993 4.120 -0.028 0.000 0.252 226 V C 1.887 177.747 176.094 -0.390 0.000 1.067 226 V CA 1.738 63.428 62.300 -1.017 0.000 1.081 226 V CB -0.911 30.428 31.823 -0.808 0.000 0.686 226 V HN 0.798 nan 8.190 nan 0.000 0.468 227 E N 1.685 121.757 120.200 -0.213 0.000 2.112 227 E HA -0.195 4.138 4.350 -0.028 0.000 0.190 227 E C 2.271 178.857 176.600 -0.024 0.000 0.979 227 E CA 1.648 57.994 56.400 -0.091 0.000 0.814 227 E CB 0.036 29.695 29.700 -0.068 0.000 0.762 227 E HN 0.973 nan 8.360 nan 0.000 0.460 228 E N -0.367 119.827 120.200 -0.009 0.000 2.318 228 E HA 0.026 4.360 4.350 -0.028 0.000 0.193 228 E C 0.070 176.732 176.600 0.103 0.000 0.998 228 E CA 0.292 56.716 56.400 0.040 0.000 0.859 228 E CB 0.052 29.773 29.700 0.036 0.000 0.812 228 E HN -0.127 nan 8.360 nan 0.000 0.492 229 T N 1.978 116.644 114.554 0.187 0.000 2.806 229 T HA 0.501 4.834 4.350 -0.028 0.000 0.290 229 T C -0.288 174.648 174.700 0.394 0.000 0.966 229 T CA -0.430 61.874 62.100 0.340 0.000 1.060 229 T CB 1.251 70.455 68.868 0.561 0.000 0.927 229 T HN 0.079 nan 8.240 nan 0.000 0.485 230 L N 3.682 124.993 121.223 0.146 0.000 2.309 230 L HA 0.544 4.867 4.340 -0.028 0.000 0.261 230 L C -2.402 174.000 176.870 -0.780 0.000 1.021 230 L CA -3.046 51.685 54.840 -0.183 0.000 0.823 230 L CB 2.015 43.987 42.059 -0.145 0.000 1.366 230 L HN 0.332 nan 8.230 nan 0.000 0.423 231 P HA -0.031 nan 4.420 nan 0.000 0.268 231 P C -0.926 175.937 177.300 -0.727 0.000 1.208 231 P CA -0.209 62.051 63.100 -1.401 0.000 0.777 231 P CB 0.317 30.906 31.700 -1.851 0.000 0.875 232 N N 3.405 121.878 118.700 -0.379 0.000 2.452 232 N HA 0.015 4.738 4.740 -0.028 0.000 0.266 232 N C -1.345 174.216 175.510 0.084 0.000 1.209 232 N CA -1.543 51.478 53.050 -0.047 0.000 0.929 232 N CB 0.398 38.949 38.487 0.106 0.000 1.063 232 N HN 0.240 nan 8.380 nan 0.000 0.472 233 P HA -0.121 nan 4.420 nan 0.000 0.222 233 P C 0.617 177.893 177.300 -0.039 0.000 1.147 233 P CA 1.260 64.391 63.100 0.052 0.000 0.790 233 P CB 0.113 31.752 31.700 -0.103 0.000 0.780 234 H N -0.597 118.545 119.070 0.120 0.000 2.559 234 H HA 0.136 4.676 4.556 -0.027 0.000 0.273 234 H C 1.625 177.022 175.328 0.116 0.000 1.000 234 H CA 0.695 56.802 56.048 0.098 0.000 1.195 234 H CB -0.048 29.764 29.762 0.083 0.000 1.368 234 H HN 0.245 nan 8.280 nan 0.000 0.592 235 L N 0.506 121.885 121.223 0.261 0.000 2.667 235 L HA 0.154 4.478 4.340 -0.028 0.000 0.232 235 L C 1.082 178.109 176.870 0.263 0.000 1.138 235 L CA -0.140 54.874 54.840 0.290 0.000 0.921 235 L CB 0.361 42.589 42.059 0.281 0.000 1.180 235 L HN -0.074 nan 8.230 nan 0.000 0.487 236 R N 2.088 122.631 120.500 0.071 0.000 2.537 236 R HA 0.096 4.419 4.340 -0.028 0.000 0.280 236 R C -0.101 176.083 176.300 -0.193 0.000 1.058 236 R CA -0.018 55.873 56.100 -0.348 0.000 1.057 236 R CB 0.598 30.706 30.300 -0.321 0.000 0.973 236 R HN 0.062 nan 8.270 nan 0.000 0.438 237 K N 2.742 122.929 120.400 -0.356 0.000 2.298 237 K HA 0.057 4.360 4.320 -0.028 0.000 0.280 237 K C -0.789 175.698 176.600 -0.188 0.000 1.032 237 K CA -0.020 56.098 56.287 -0.281 0.000 0.958 237 K CB 0.813 33.048 32.500 -0.443 0.000 0.978 237 K HN 0.522 nan 8.250 nan 0.000 0.472 238 D N 1.584 121.923 120.400 -0.102 0.000 2.763 238 D HA 0.109 4.733 4.640 -0.028 0.000 0.235 238 D C 0.273 176.543 176.300 -0.049 0.000 1.334 238 D CA -0.485 53.470 54.000 -0.076 0.000 0.950 238 D CB 1.186 41.956 40.800 -0.051 0.000 1.433 238 D HN 0.268 nan 8.370 nan 0.000 0.580 239 K N 1.499 121.866 120.400 -0.055 0.000 2.113 239 K HA -0.095 4.208 4.320 -0.028 0.000 0.208 239 K C 0.499 177.086 176.600 -0.021 0.000 1.047 239 K CA 0.918 57.182 56.287 -0.039 0.000 0.928 239 K CB 0.049 32.526 32.500 -0.039 0.000 0.716 239 K HN 0.411 nan 8.250 nan 0.000 0.446 240 N N 0.452 119.140 118.700 -0.019 0.000 2.378 240 N HA 0.012 4.736 4.740 -0.028 0.000 0.243 240 N C -0.664 174.845 175.510 -0.002 0.000 1.137 240 N CA 0.154 53.197 53.050 -0.010 0.000 0.862 240 N CB 1.036 39.516 38.487 -0.013 0.000 1.116 240 N HN -0.056 nan 8.380 nan 0.000 0.499 241 S N -0.840 114.862 115.700 0.004 0.000 2.599 241 S HA 0.292 4.745 4.470 -0.028 0.000 0.287 241 S C -0.403 174.212 174.600 0.026 0.000 1.105 241 S CA -0.532 57.678 58.200 0.016 0.000 0.899 241 S CB 1.625 64.838 63.200 0.021 0.000 1.100 241 S HN 0.150 nan 8.310 nan 0.000 0.482 242 T N 4.149 118.719 114.554 0.027 0.000 2.867 242 T HA 0.295 4.629 4.350 -0.028 0.000 0.297 242 T C -2.237 172.492 174.700 0.048 0.000 0.989 242 T CA -0.928 61.191 62.100 0.031 0.000 1.159 242 T CB -0.110 68.771 68.868 0.022 0.000 0.928 242 T HN 0.452 nan 8.240 nan 0.000 0.538 243 P HA 0.144 nan 4.420 nan 0.000 0.266 243 P C -0.121 177.193 177.300 0.024 0.000 1.195 243 P CA -0.245 62.922 63.100 0.112 0.000 0.768 243 P CB 0.443 32.217 31.700 0.124 0.000 0.838 244 L N 1.922 123.059 121.223 -0.143 0.000 2.439 244 L HA 0.200 4.523 4.340 -0.028 0.000 0.269 244 L C 1.271 178.138 176.870 -0.006 0.000 1.179 244 L CA -0.333 54.378 54.840 -0.216 0.000 0.828 244 L CB 0.133 41.839 42.059 -0.588 0.000 1.106 244 L HN 0.421 nan 8.230 nan 0.000 0.467 245 K N 2.645 123.051 120.400 0.008 0.000 2.322 245 K HA 0.203 4.506 4.320 -0.028 0.000 0.283 245 K C -0.809 175.731 176.600 -0.099 0.000 1.042 245 K CA -0.715 55.571 56.287 -0.002 0.000 0.958 245 K CB 0.939 33.409 32.500 -0.049 0.000 0.984 245 K HN 0.299 nan 8.250 nan 0.000 0.473 246 L N 5.381 126.518 121.223 -0.143 0.000 2.281 246 L HA 0.186 4.510 4.340 -0.028 0.000 0.285 246 L C 0.458 177.121 176.870 -0.346 0.000 1.074 246 L CA 0.315 54.902 54.840 -0.422 0.000 0.817 246 L CB 0.671 42.569 42.059 -0.268 0.000 1.168 246 L HN 0.675 nan 8.230 nan 0.000 0.434 247 N N 4.003 122.338 118.700 -0.607 0.000 2.398 247 N HA 0.034 4.757 4.740 -0.028 0.000 0.188 247 N C -0.242 174.775 175.510 -0.821 0.000 1.122 247 N CA 0.687 53.257 53.050 -0.800 0.000 0.866 247 N CB 0.277 38.105 38.487 -1.098 0.000 0.970 247 N HN 0.569 nan 8.380 nan 0.000 0.462 248 F N 0.057 120.019 119.950 0.019 0.000 2.791 248 F HA 0.288 4.799 4.527 -0.028 0.000 0.316 248 F C 1.733 177.577 175.800 0.073 0.000 1.134 248 F CA -0.880 57.163 58.000 0.073 0.000 1.222 248 F CB -0.036 38.986 39.000 0.038 0.000 1.034 248 F HN -0.078 nan 8.300 nan 0.000 0.516 249 E N 0.374 120.660 120.200 0.144 0.000 2.085 249 E HA -0.267 4.066 4.350 -0.028 0.000 0.194 249 E C 1.957 178.652 176.600 0.157 0.000 0.994 249 E CA 1.980 58.458 56.400 0.130 0.000 0.801 249 E CB -0.098 29.660 29.700 0.097 0.000 0.743 249 E HN 0.564 nan 8.360 nan 0.000 0.453 250 W N 1.443 122.782 121.300 0.064 0.000 2.355 250 W HA -0.190 4.452 4.660 -0.029 0.000 0.309 250 W C 1.948 178.537 176.519 0.116 0.000 1.206 250 W CA 2.030 59.417 57.345 0.069 0.000 1.284 250 W CB -0.006 29.482 29.460 0.047 0.000 1.145 250 W HN 0.113 nan 8.180 nan 0.000 0.502 251 E N 0.190 120.667 120.200 0.461 0.000 2.077 251 E HA -0.224 4.110 4.350 -0.028 0.000 0.193 251 E C 2.050 178.696 176.600 0.077 0.000 0.989 251 E CA 2.135 58.781 56.400 0.410 0.000 0.800 251 E CB -0.585 29.413 29.700 0.497 0.000 0.746 251 E HN 0.342 nan 8.360 nan 0.000 0.452 252 I N 0.803 121.385 120.570 0.020 0.000 2.202 252 I HA -0.257 3.897 4.170 -0.028 0.000 0.242 252 I C 2.067 178.089 176.117 -0.158 0.000 1.091 252 I CA 1.302 62.549 61.300 -0.088 0.000 1.368 252 I CB -0.210 37.754 38.000 -0.060 0.000 1.058 252 I HN 0.113 nan 8.210 nan 0.000 0.410 253 E N 0.590 120.678 120.200 -0.186 0.000 2.208 253 E HA -0.147 4.187 4.350 -0.028 0.000 0.193 253 E C 0.718 177.098 176.600 -0.367 0.000 0.988 253 E CA 0.920 57.177 56.400 -0.237 0.000 0.828 253 E CB -0.072 29.500 29.700 -0.213 0.000 0.763 253 E HN 0.529 nan 8.360 nan 0.000 0.478 254 N N 0.672 119.038 118.700 -0.557 0.000 2.275 254 N HA 0.031 4.754 4.740 -0.028 0.000 0.236 254 N C -0.554 174.676 175.510 -0.466 0.000 1.154 254 N CA -0.232 52.431 53.050 -0.645 0.000 0.866 254 N CB 0.432 38.091 38.487 -1.379 0.000 1.093 254 N HN 0.096 nan 8.380 nan 0.000 0.515 255 R N -0.036 120.211 120.500 -0.420 0.000 2.784 255 R HA 0.012 4.336 4.340 -0.028 0.000 0.266 255 R C -0.495 175.445 176.300 -0.601 0.000 1.044 255 R CA -0.359 55.403 56.100 -0.564 0.000 1.151 255 R CB 0.216 30.291 30.300 -0.376 0.000 1.037 255 R HN 0.119 nan 8.270 nan 0.000 0.478 256 Y N 2.044 121.799 120.300 -0.908 0.000 2.650 256 Y HA 0.015 4.548 4.550 -0.028 0.000 0.331 256 Y C -0.166 175.416 175.900 -0.530 0.000 1.165 256 Y CA 0.530 58.250 58.100 -0.633 0.000 1.473 256 Y CB 0.572 38.714 38.460 -0.530 0.000 1.224 256 Y HN 0.506 nan 8.280 nan 0.000 0.533 257 K N 5.334 125.241 120.400 -0.822 0.000 2.237 257 K HA 0.191 4.495 4.320 -0.028 0.000 0.270 257 K C -0.754 175.540 176.600 -0.510 0.000 1.015 257 K CA -0.262 55.667 56.287 -0.598 0.000 0.949 257 K CB 0.584 32.838 32.500 -0.410 0.000 0.976 257 K HN 0.759 nan 8.250 nan 0.000 0.472 258 H N 0.117 119.082 119.070 -0.175 0.000 2.615 258 H HA 0.200 4.739 4.556 -0.029 0.000 0.346 258 H C -0.045 175.234 175.328 -0.082 0.000 1.200 258 H CA -1.070 54.925 56.048 -0.087 0.000 1.264 258 H CB 1.447 31.188 29.762 -0.035 0.000 1.699 258 H HN 0.688 nan 8.280 nan 0.000 0.567 259 N N -0.679 118.083 118.700 0.104 0.000 3.201 259 N HA 0.073 4.796 4.740 -0.028 0.000 0.344 259 N C 0.392 175.910 175.510 0.013 0.000 1.465 259 N CA -0.690 52.378 53.050 0.030 0.000 0.731 259 N CB 0.426 38.922 38.487 0.013 0.000 1.677 259 N HN 0.418 nan 8.380 nan 0.000 0.631 260 E N -0.463 119.736 120.200 -0.002 0.000 2.204 260 E HA -0.015 4.318 4.350 -0.028 0.000 0.194 260 E C 1.615 178.199 176.600 -0.027 0.000 0.989 260 E CA 0.617 57.009 56.400 -0.012 0.000 0.824 260 E CB -0.355 29.339 29.700 -0.010 0.000 0.756 260 E HN 0.425 nan 8.360 nan 0.000 0.477 261 V N 1.118 121.016 119.914 -0.025 0.000 2.407 261 V HA -0.154 3.950 4.120 -0.028 0.000 0.245 261 V C 2.351 178.398 176.094 -0.077 0.000 1.041 261 V CA 2.120 64.396 62.300 -0.040 0.000 1.040 261 V CB -0.561 31.246 31.823 -0.025 0.000 0.671 261 V HN 0.394 nan 8.190 nan 0.000 0.455 262 T N -2.622 111.875 114.554 -0.095 0.000 3.060 262 T HA 0.092 4.426 4.350 -0.028 0.000 0.249 262 T C 0.871 175.307 174.700 -0.440 0.000 1.079 262 T CA -0.167 61.799 62.100 -0.223 0.000 1.013 262 T CB -0.082 68.702 68.868 -0.140 0.000 0.975 262 T HN 0.412 nan 8.240 nan 0.000 0.518 263 K N 1.833 122.103 120.400 -0.217 0.000 2.485 263 K HA 0.362 4.666 4.320 -0.028 0.000 0.277 263 K C -0.327 176.172 176.600 -0.169 0.000 0.990 263 K CA -0.116 56.086 56.287 -0.141 0.000 0.994 263 K CB 0.217 32.702 32.500 -0.025 0.000 0.906 263 K HN 0.292 nan 8.250 nan 0.000 0.488 264 A N 4.223 126.988 122.820 -0.091 0.000 2.292 264 A HA 0.274 4.577 4.320 -0.028 0.000 0.319 264 A C -0.934 176.628 177.584 -0.037 0.000 1.206 264 A CA -0.879 51.109 52.037 -0.082 0.000 0.835 264 A CB 0.707 19.689 19.000 -0.029 0.000 1.164 264 A HN 0.785 nan 8.150 nan 0.000 0.505 265 E N 2.256 122.420 120.200 -0.060 0.000 2.354 265 E HA 0.350 4.683 4.350 -0.028 0.000 0.269 265 E C -2.378 174.215 176.600 -0.012 0.000 1.036 265 E CA -2.154 54.225 56.400 -0.035 0.000 0.876 265 E CB -0.378 29.291 29.700 -0.052 0.000 1.009 265 E HN 0.368 nan 8.360 nan 0.000 0.416 266 P HA 0.134 nan 4.420 nan 0.000 0.268 266 P C -0.342 176.988 177.300 0.049 0.000 1.205 266 P CA 0.216 63.344 63.100 0.046 0.000 0.771 266 P CB 0.383 32.111 31.700 0.048 0.000 0.858 267 I N 4.687 125.316 120.570 0.099 0.000 2.502 267 I HA 0.259 4.413 4.170 -0.028 0.000 0.276 267 I C -2.125 174.085 176.117 0.156 0.000 1.057 267 I CA -2.292 59.082 61.300 0.124 0.000 1.163 267 I CB 1.452 39.555 38.000 0.172 0.000 1.288 267 I HN 0.161 nan 8.210 nan 0.000 0.479 268 P HA 0.178 nan 4.420 nan 0.000 0.274 268 P C 0.089 177.427 177.300 0.063 0.000 1.237 268 P CA -0.348 62.806 63.100 0.089 0.000 0.793 268 P CB 1.579 33.316 31.700 0.063 0.000 0.977 269 I N 0.935 121.525 120.570 0.034 0.000 2.880 269 I HA 0.040 4.193 4.170 -0.028 0.000 0.296 269 I C 0.466 176.551 176.117 -0.053 0.000 1.220 269 I CA -0.079 61.186 61.300 -0.058 0.000 1.435 269 I CB 0.524 38.416 38.000 -0.181 0.000 1.339 269 I HN 0.419 nan 8.210 nan 0.000 0.583 270 A N 5.648 128.430 122.820 -0.064 0.000 2.407 270 A HA 0.109 4.413 4.320 -0.028 0.000 0.248 270 A C 0.880 178.434 177.584 -0.049 0.000 1.082 270 A CA -0.344 51.672 52.037 -0.035 0.000 0.785 270 A CB 0.243 19.234 19.000 -0.015 0.000 1.020 270 A HN 0.868 nan 8.150 nan 0.000 0.489 271 D N 0.811 121.195 120.400 -0.027 0.000 2.149 271 D HA -0.204 4.420 4.640 -0.028 0.000 0.198 271 D C 1.869 178.151 176.300 -0.029 0.000 0.990 271 D CA 1.949 55.933 54.000 -0.027 0.000 0.839 271 D CB -0.089 40.705 40.800 -0.011 0.000 0.948 271 D HN 0.922 nan 8.370 nan 0.000 0.460 272 E N 0.611 120.801 120.200 -0.016 0.000 2.150 272 E HA -0.170 4.164 4.350 -0.028 0.000 0.193 272 E C 0.958 177.554 176.600 -0.007 0.000 0.985 272 E CA 1.056 57.452 56.400 -0.007 0.000 0.814 272 E CB 0.016 29.717 29.700 0.002 0.000 0.752 272 E HN 0.086 nan 8.360 nan 0.000 0.466 273 D N 0.614 121.002 120.400 -0.020 0.000 2.213 273 D HA -0.062 4.561 4.640 -0.028 0.000 0.205 273 D C 1.944 178.179 176.300 -0.107 0.000 0.961 273 D CA 0.360 54.343 54.000 -0.027 0.000 0.853 273 D CB -0.054 40.709 40.800 -0.062 0.000 0.967 273 D HN 0.186 nan 8.370 nan 0.000 0.496 274 L N 0.884 122.014 121.223 -0.154 0.000 2.046 274 L HA -0.113 4.211 4.340 -0.028 0.000 0.208 274 L C 2.216 179.031 176.870 -0.091 0.000 1.077 274 L CA 1.213 55.935 54.840 -0.196 0.000 0.747 274 L CB -0.530 41.430 42.059 -0.164 0.000 0.896 274 L HN -0.159 nan 8.230 nan 0.000 0.432 275 V N -0.042 119.842 119.914 -0.050 0.000 2.287 275 V HA -0.367 3.737 4.120 -0.028 0.000 0.248 275 V C 2.660 178.739 176.094 -0.025 0.000 1.053 275 V CA 2.245 64.530 62.300 -0.026 0.000 1.027 275 V CB -0.700 31.116 31.823 -0.012 0.000 0.646 275 V HN 0.531 nan 8.190 nan 0.000 0.447 276 K N -0.156 120.237 120.400 -0.011 0.000 2.009 276 K HA -0.184 4.120 4.320 -0.028 0.000 0.210 276 K C 2.064 178.668 176.600 0.006 0.000 1.049 276 K CA 2.014 58.308 56.287 0.012 0.000 0.929 276 K CB -0.268 32.267 32.500 0.059 0.000 0.714 276 K HN 0.431 nan 8.250 nan 0.000 0.440 277 I N 0.964 121.538 120.570 0.006 0.000 2.315 277 I HA -0.200 3.953 4.170 -0.028 0.000 0.248 277 I C 1.877 178.005 176.117 0.017 0.000 1.117 277 I CA 1.245 62.565 61.300 0.033 0.000 1.404 277 I CB -0.137 37.882 38.000 0.031 0.000 1.071 277 I HN 0.230 nan 8.210 nan 0.000 0.419 278 E N 0.586 120.780 120.200 -0.010 0.000 2.418 278 E HA -0.126 4.207 4.350 -0.028 0.000 0.197 278 E C 0.839 177.351 176.600 -0.147 0.000 1.026 278 E CA 0.669 57.060 56.400 -0.016 0.000 0.862 278 E CB -0.167 29.541 29.700 0.014 0.000 0.799 278 E HN 0.576 nan 8.360 nan 0.000 0.518 279 N N -0.225 118.349 118.700 -0.210 0.000 2.214 279 N HA 0.127 4.851 4.740 -0.028 0.000 0.214 279 N C 1.009 176.229 175.510 -0.484 0.000 1.132 279 N CA -0.165 52.610 53.050 -0.458 0.000 0.856 279 N CB 0.484 38.852 38.487 -0.198 0.000 1.020 279 N HN 0.016 nan 8.380 nan 0.000 0.509 280 L N 0.262 121.335 121.223 -0.251 0.000 2.275 280 L HA -0.068 4.255 4.340 -0.028 0.000 0.215 280 L C 0.234 177.072 176.870 -0.052 0.000 1.119 280 L CA 0.617 55.402 54.840 -0.092 0.000 0.790 280 L CB -0.539 41.554 42.059 0.055 0.000 0.919 280 L HN 0.439 nan 8.230 nan 0.000 0.443 281 H N -0.232 118.868 119.070 0.050 0.000 2.776 281 H HA -0.143 4.396 4.556 -0.027 0.000 0.300 281 H C -0.041 175.281 175.328 -0.010 0.000 1.161 281 H CA 0.774 56.833 56.048 0.017 0.000 1.147 281 H CB -1.667 28.099 29.762 0.008 0.000 1.366 281 H HN 0.496 nan 8.280 nan 0.000 0.397 282 E N 0.382 120.614 120.200 0.054 0.000 2.393 282 E HA 0.433 4.766 4.350 -0.028 0.000 0.273 282 E C -0.410 176.104 176.600 -0.144 0.000 0.918 282 E CA -0.717 55.625 56.400 -0.097 0.000 0.773 282 E CB 2.729 32.320 29.700 -0.182 0.000 1.275 282 E HN 0.136 nan 8.360 nan 0.000 0.451 283 D N -0.086 120.112 120.400 -0.337 0.000 2.350 283 D HA 0.488 5.112 4.640 -0.028 0.000 0.238 283 D C -1.520 174.430 176.300 -0.583 0.000 0.989 283 D CA -0.313 53.526 54.000 -0.268 0.000 0.921 283 D CB 0.963 41.642 40.800 -0.202 0.000 1.297 283 D HN 0.235 nan 8.370 nan 0.000 0.490 284 Y N 0.671 120.855 120.300 -0.193 0.000 2.477 284 Y HA 0.368 4.901 4.550 -0.028 0.000 0.347 284 Y C -0.438 175.286 175.900 -0.294 0.000 0.981 284 Y CA -1.033 56.951 58.100 -0.193 0.000 1.033 284 Y CB 1.181 39.563 38.460 -0.131 0.000 1.245 284 Y HN 0.282 nan 8.280 nan 0.000 0.455 285 Y N 3.711 123.902 120.300 -0.183 0.000 2.550 285 Y HA 0.084 4.618 4.550 -0.028 0.000 0.343 285 Y C -1.795 173.900 175.900 -0.341 0.000 1.245 285 Y CA -1.275 56.582 58.100 -0.406 0.000 1.462 285 Y CB -0.094 37.996 38.460 -0.615 0.000 1.340 285 Y HN 0.315 nan 8.280 nan 0.000 0.604 286 P HA -0.012 nan 4.420 nan 0.000 0.272 286 P C 0.573 177.469 177.300 -0.674 0.000 1.240 286 P CA 0.161 62.837 63.100 -0.707 0.000 0.791 286 P CB 0.699 31.506 31.700 -1.488 0.000 0.978 287 G N 0.410 108.824 108.800 -0.642 0.000 2.448 287 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.219 287 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.219 287 G C 0.907 175.414 174.900 -0.656 0.000 1.127 287 G CA 0.236 45.164 45.100 -0.287 0.000 0.766 287 G HN 0.704 nan 8.290 nan 0.000 0.552 288 W N -1.095 119.514 121.300 -1.150 0.000 2.961 288 W HA 0.312 4.956 4.660 -0.026 0.000 0.240 288 W C 1.009 177.281 176.519 -0.413 0.000 1.305 288 W CA -0.600 55.862 57.345 -1.472 0.000 1.465 288 W CB -0.578 28.152 29.460 -1.215 0.000 1.135 288 W HN 0.102 nan 8.180 nan 0.000 0.688 289 Y N 0.812 120.950 120.300 -0.271 0.000 2.529 289 Y HA 0.189 4.723 4.550 -0.027 0.000 0.290 289 Y C 0.787 176.680 175.900 -0.012 0.000 1.177 289 Y CA -0.125 57.903 58.100 -0.120 0.000 1.305 289 Y CB -0.252 38.040 38.460 -0.280 0.000 1.047 289 Y HN -0.067 nan 8.280 nan 0.000 0.522 290 L N 0.338 121.688 121.223 0.212 0.000 2.272 290 L HA 0.331 4.655 4.340 -0.028 0.000 0.289 290 L C 0.621 177.752 176.870 0.435 0.000 1.032 290 L CA -0.312 54.701 54.840 0.288 0.000 0.810 290 L CB 1.113 43.362 42.059 0.317 0.000 1.205 290 L HN 0.035 nan 8.230 nan 0.000 0.422 291 V N -0.270 119.824 119.914 0.300 0.000 3.432 291 V HA 0.347 4.450 4.120 -0.028 0.000 0.298 291 V C 0.238 176.439 176.094 0.180 0.000 1.464 291 V CA -0.208 62.279 62.300 0.312 0.000 1.046 291 V CB 0.391 32.381 31.823 0.278 0.000 0.887 291 V HN 0.724 nan 8.190 nan 0.000 0.441 292 D N 2.017 122.492 120.400 0.124 0.000 2.393 292 D HA 0.139 4.762 4.640 -0.028 0.000 0.232 292 D C 0.912 177.244 176.300 0.055 0.000 1.192 292 D CA 0.152 54.187 54.000 0.058 0.000 0.882 292 D CB 0.895 41.696 40.800 0.001 0.000 1.038 292 D HN 0.311 nan 8.370 nan 0.000 0.499 293 D N 3.120 123.551 120.400 0.052 0.000 2.190 293 D HA -0.190 4.433 4.640 -0.028 0.000 0.200 293 D C 1.254 177.566 176.300 0.020 0.000 0.992 293 D CA 1.020 55.043 54.000 0.039 0.000 0.854 293 D CB 0.421 41.238 40.800 0.028 0.000 0.936 293 D HN 0.527 nan 8.370 nan 0.000 0.462 294 K N 0.289 120.690 120.400 0.002 0.000 2.280 294 K HA -0.035 4.269 4.320 -0.028 0.000 0.202 294 K C 1.818 178.408 176.600 -0.016 0.000 1.047 294 K CA 0.503 56.783 56.287 -0.012 0.000 0.942 294 K CB 0.112 32.598 32.500 -0.024 0.000 0.739 294 K HN 0.196 nan 8.250 nan 0.000 0.457 295 L N 0.053 121.261 121.223 -0.024 0.000 2.640 295 L HA 0.105 4.429 4.340 -0.028 0.000 0.230 295 L C 1.968 178.876 176.870 0.063 0.000 1.123 295 L CA -0.046 54.773 54.840 -0.035 0.000 0.900 295 L CB 0.037 41.965 42.059 -0.218 0.000 1.146 295 L HN 0.172 nan 8.230 nan 0.000 0.484 296 E N 1.465 121.709 120.200 0.074 0.000 2.118 296 E HA -0.193 4.140 4.350 -0.028 0.000 0.195 296 E C 1.572 178.249 176.600 0.129 0.000 0.992 296 E CA 1.187 57.657 56.400 0.116 0.000 0.804 296 E CB 0.254 30.003 29.700 0.081 0.000 0.741 296 E HN 0.420 nan 8.360 nan 0.000 0.458 297 R N -0.674 119.885 120.500 0.099 0.000 2.466 297 R HA 0.244 4.567 4.340 -0.028 0.000 0.279 297 R C 1.419 177.782 176.300 0.106 0.000 0.976 297 R CA 0.309 56.471 56.100 0.102 0.000 1.081 297 R CB 0.683 31.027 30.300 0.073 0.000 1.215 297 R HN 0.070 nan 8.270 nan 0.000 0.546 298 A N 0.955 123.854 122.820 0.131 0.000 2.067 298 A HA -0.001 4.302 4.320 -0.028 0.000 0.219 298 A C 1.538 179.186 177.584 0.105 0.000 1.158 298 A CA 0.939 53.067 52.037 0.152 0.000 0.661 298 A CB -0.133 19.041 19.000 0.289 0.000 0.801 298 A HN 0.326 nan 8.150 nan 0.000 0.452 299 G N 0.801 109.651 108.800 0.084 0.000 2.916 299 G HA2 0.443 4.386 3.960 -0.028 0.000 0.280 299 G HA3 0.443 4.386 3.960 -0.028 0.000 0.280 299 G C -0.062 174.867 174.900 0.048 0.000 0.758 299 G CA -0.412 44.697 45.100 0.015 0.000 1.993 299 G HN 0.188 nan 8.290 nan 0.000 0.564 300 R N 1.343 121.871 120.500 0.048 0.000 2.651 300 R HA 0.310 4.633 4.340 -0.028 0.000 0.278 300 R C -0.335 175.990 176.300 0.042 0.000 1.010 300 R CA -1.046 55.090 56.100 0.060 0.000 0.896 300 R CB 1.666 32.006 30.300 0.065 0.000 1.211 300 R HN 0.157 nan 8.270 nan 0.000 0.456 301 I N 2.027 122.623 120.570 0.043 0.000 2.752 301 I HA 0.003 4.156 4.170 -0.028 0.000 0.287 301 I C 1.074 177.209 176.117 0.029 0.000 1.188 301 I CA 0.187 61.506 61.300 0.032 0.000 1.427 301 I CB 0.228 38.245 38.000 0.029 0.000 1.365 301 I HN 0.293 nan 8.210 nan 0.000 0.585 302 K N 6.575 126.990 120.400 0.025 0.000 2.322 302 K HA 0.172 4.475 4.320 -0.028 0.000 0.283 302 K C -0.589 176.024 176.600 0.022 0.000 1.042 302 K CA -0.270 56.031 56.287 0.024 0.000 0.958 302 K CB 0.627 33.140 32.500 0.021 0.000 0.984 302 K HN 0.440 nan 8.250 nan 0.000 0.473 303 K N 3.375 123.789 120.400 0.023 0.000 2.435 303 K HA 0.331 4.635 4.320 -0.028 0.000 0.251 303 K C -0.483 176.129 176.600 0.021 0.000 0.954 303 K CA -0.948 55.351 56.287 0.020 0.000 0.820 303 K CB 1.832 34.345 32.500 0.021 0.000 1.292 303 K HN 0.520 nan 8.250 nan 0.000 0.436 304 K N 0.000 120.411 120.400 0.018 0.000 2.780 304 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 304 K CA 0.000 56.298 56.287 0.018 0.000 0.838 304 K CB 0.000 32.509 32.500 0.015 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543