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 2zbk_1_G DATA FIRST_RESID 10 DATA SEQUENCE DKEARRKAAN ILRDKFLNLV EQLKKGEPLV MEIPMXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXLRRN FLDLNEAKRF MQTVLMASII YDALVSDEYP TIRDLYYRGK DATA SEQUENCE HSLLLKSIEX XXXXXXENTW DEQKESDSVI VDIEVFTSLL REEMLILSKE DATA SEQUENCE KGKVVGNLRI RSGNDVIDLS KTGHGAYAIE PTPDLIDFID VDAEFVLVVE DATA SEQUENCE KDAVFQQLHR AGFWKQYKSI LITSAGQPDR ATRRFVRRLN EELKLPVYIL DATA SEQUENCE TDADPYGWYI FSVFRIGSIS XXXXXERLAT PDAKFLGVSM GDIFGNSRKK DATA SEQUENCE PYLSEAERKN YIIKAKDADI KRAEEIKNYE WFKTKAWQEE INTFLQRKAK DATA SEQUENCE LEIEAMASKG LKFLAFQYIP EKITNKDYIA 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.303 176.300 0.004 0.000 2.045 10 D CA 0.000 54.001 54.000 0.002 0.000 0.868 10 D CB 0.000 40.801 40.800 0.002 0.000 0.688 11 K N 0.854 121.259 120.400 0.008 0.000 2.579 11 K HA -0.022 4.298 4.320 0.001 0.000 0.277 11 K C 0.536 177.140 176.600 0.007 0.000 0.985 11 K CA 0.728 57.022 56.287 0.013 0.000 1.088 11 K CB 0.900 33.413 32.500 0.023 0.000 0.836 11 K HN 0.068 nan 8.250 nan 0.000 0.487 12 E N 2.612 122.815 120.200 0.004 0.000 3.190 12 E HA 0.182 4.532 4.350 0.001 0.000 0.249 12 E C 1.441 178.040 176.600 -0.001 0.000 1.067 12 E CA 0.594 56.994 56.400 0.000 0.000 0.919 12 E CB -0.768 28.929 29.700 -0.004 0.000 3.128 12 E HN 0.510 nan 8.360 nan 0.000 0.585 13 A N 1.079 123.893 122.820 -0.009 0.000 2.245 13 A HA -0.179 4.141 4.320 0.001 0.000 0.217 13 A C 1.993 179.572 177.584 -0.010 0.000 1.171 13 A CA 1.690 53.719 52.037 -0.014 0.000 0.688 13 A CB -0.608 18.375 19.000 -0.027 0.000 0.781 13 A HN 0.271 nan 8.150 nan 0.000 0.479 14 R N -0.737 119.762 120.500 -0.002 0.000 2.064 14 R HA -0.027 4.313 4.340 0.001 0.000 0.221 14 R C 2.233 178.550 176.300 0.027 0.000 1.136 14 R CA 1.132 57.239 56.100 0.011 0.000 0.980 14 R CB -0.287 30.024 30.300 0.018 0.000 0.876 14 R HN 0.665 nan 8.270 nan 0.000 0.437 15 R N 1.469 121.984 120.500 0.024 0.000 2.397 15 R HA -0.050 4.290 4.340 0.001 0.000 0.213 15 R C 1.352 177.661 176.300 0.015 0.000 1.102 15 R CA 1.190 57.302 56.100 0.019 0.000 1.040 15 R CB -0.151 30.156 30.300 0.011 0.000 0.844 15 R HN 0.079 nan 8.270 nan 0.000 0.478 16 K N 0.881 121.288 120.400 0.012 0.000 1.965 16 K HA -0.085 4.236 4.320 0.001 0.000 0.214 16 K C 2.254 178.866 176.600 0.019 0.000 1.046 16 K CA 1.711 58.005 56.287 0.011 0.000 0.944 16 K CB -0.339 32.164 32.500 0.005 0.000 0.726 16 K HN 0.310 nan 8.250 nan 0.000 0.441 17 A N 1.325 124.158 122.820 0.021 0.000 1.898 17 A HA -0.073 4.247 4.320 0.001 0.000 0.216 17 A C 2.229 179.838 177.584 0.042 0.000 1.181 17 A CA 1.760 53.816 52.037 0.031 0.000 0.620 17 A CB -0.705 18.311 19.000 0.027 0.000 0.819 17 A HN 0.408 nan 8.150 nan 0.000 0.442 18 A N -0.481 122.363 122.820 0.040 0.000 2.272 18 A HA -0.163 4.157 4.320 0.001 0.000 0.213 18 A C 1.771 179.365 177.584 0.016 0.000 1.183 18 A CA 1.536 53.592 52.037 0.032 0.000 0.719 18 A CB -0.671 18.347 19.000 0.029 0.000 0.771 18 A HN 0.715 nan 8.150 nan 0.000 0.484 19 N N -0.885 117.831 118.700 0.027 0.000 2.684 19 N HA 0.075 4.815 4.740 0.001 0.000 0.220 19 N C 1.617 177.158 175.510 0.052 0.000 1.037 19 N CA 0.428 53.496 53.050 0.030 0.000 0.975 19 N CB 0.086 38.586 38.487 0.023 0.000 1.426 19 N HN 0.380 nan 8.380 nan 0.000 0.450 20 I N 2.097 122.697 120.570 0.050 0.000 2.800 20 I HA -0.194 3.976 4.170 0.001 0.000 0.266 20 I C 2.031 178.205 176.117 0.095 0.000 1.249 20 I CA 0.387 61.723 61.300 0.061 0.000 1.458 20 I CB 0.075 38.101 38.000 0.044 0.000 1.093 20 I HN 0.278 nan 8.210 nan 0.000 0.466 21 L N 1.413 122.699 121.223 0.105 0.000 2.004 21 L HA -0.168 4.172 4.340 0.001 0.000 0.205 21 L C 2.616 179.629 176.870 0.239 0.000 1.089 21 L CA 1.984 56.924 54.840 0.167 0.000 0.756 21 L CB -1.120 41.016 42.059 0.129 0.000 0.900 21 L HN 0.350 nan 8.230 nan 0.000 0.440 22 R N 0.214 120.803 120.500 0.149 0.000 2.326 22 R HA -0.276 4.064 4.340 0.001 0.000 0.216 22 R C 1.657 178.100 176.300 0.238 0.000 1.064 22 R CA 2.268 58.477 56.100 0.181 0.000 0.827 22 R CB -1.566 28.789 30.300 0.092 0.000 0.809 22 R HN 0.254 nan 8.270 nan 0.000 0.430 23 D N 0.758 121.254 120.400 0.160 0.000 2.200 23 D HA -0.160 4.480 4.640 0.001 0.000 0.192 23 D C 0.857 177.244 176.300 0.145 0.000 1.008 23 D CA 1.836 55.915 54.000 0.131 0.000 0.872 23 D CB -0.193 40.658 40.800 0.085 0.000 0.923 23 D HN 0.452 nan 8.370 nan 0.000 0.447 24 K N -0.822 119.672 120.400 0.156 0.000 3.100 24 K HA 0.101 4.421 4.320 0.001 0.000 0.256 24 K C 0.017 176.739 176.600 0.203 0.000 1.146 24 K CA -0.227 56.139 56.287 0.132 0.000 1.233 24 K CB 0.369 32.917 32.500 0.080 0.000 1.226 24 K HN 0.093 nan 8.250 nan 0.000 0.442 25 F N -0.825 119.163 119.950 0.063 0.000 1.788 25 F HA 0.046 4.574 4.527 0.001 0.000 0.235 25 F C 1.186 177.013 175.800 0.046 0.000 1.248 25 F CA -0.457 57.592 58.000 0.082 0.000 1.301 25 F CB -0.564 38.517 39.000 0.134 0.000 1.951 25 F HN -0.077 nan 8.300 nan 0.000 0.199 26 L N 1.728 123.173 121.223 0.369 0.000 2.082 26 L HA -0.381 3.959 4.340 0.001 0.000 0.223 26 L C 1.712 178.631 176.870 0.081 0.000 1.086 26 L CA 2.798 57.630 54.840 -0.013 0.000 0.793 26 L CB -0.642 41.358 42.059 -0.099 0.000 0.896 26 L HN 0.347 nan 8.230 nan 0.000 0.441 27 N N -0.100 118.671 118.700 0.118 0.000 2.058 27 N HA -0.200 4.540 4.740 0.001 0.000 0.191 27 N C 1.860 177.437 175.510 0.111 0.000 1.037 27 N CA 1.765 54.867 53.050 0.087 0.000 0.848 27 N CB -0.536 37.993 38.487 0.069 0.000 1.021 27 N HN 0.396 nan 8.380 nan 0.000 0.422 28 L N 0.067 121.377 121.223 0.144 0.000 2.017 28 L HA -0.101 4.239 4.340 0.001 0.000 0.208 28 L C 2.129 179.195 176.870 0.327 0.000 1.073 28 L CA 0.870 55.801 54.840 0.151 0.000 0.745 28 L CB -0.287 41.784 42.059 0.020 0.000 0.894 28 L HN 0.021 nan 8.230 nan 0.000 0.432 29 V N -0.345 119.763 119.914 0.323 0.000 2.427 29 V HA -0.198 3.922 4.120 0.001 0.000 0.248 29 V C 1.040 177.198 176.094 0.106 0.000 1.051 29 V CA 0.821 63.255 62.300 0.223 0.000 1.048 29 V CB -0.280 31.685 31.823 0.237 0.000 0.666 29 V HN 0.368 nan 8.190 nan 0.000 0.456 30 E N 0.102 120.352 120.200 0.082 0.000 2.414 30 E HA -0.014 4.336 4.350 0.001 0.000 0.263 30 E C 0.954 177.591 176.600 0.062 0.000 1.000 30 E CA 0.399 56.818 56.400 0.032 0.000 0.914 30 E CB 0.429 30.131 29.700 0.005 0.000 0.948 30 E HN 0.555 nan 8.360 nan 0.000 0.444 31 Q N 3.652 123.479 119.800 0.044 0.000 2.353 31 Q HA 0.008 4.349 4.340 0.001 0.000 0.226 31 Q C 1.588 177.612 176.000 0.040 0.000 0.741 31 Q CA 0.003 55.842 55.803 0.061 0.000 0.934 31 Q CB -0.215 28.574 28.738 0.086 0.000 1.292 31 Q HN 0.633 nan 8.270 nan 0.000 0.481 32 L N 0.737 121.973 121.223 0.023 0.000 2.794 32 L HA -0.355 3.986 4.340 0.001 0.000 0.221 32 L C 0.200 177.084 176.870 0.024 0.000 2.447 32 L CA 2.248 57.096 54.840 0.015 0.000 0.715 32 L CB -2.091 39.971 42.059 0.005 0.000 1.804 32 L HN 0.161 nan 8.230 nan 0.000 0.389 33 K N 1.081 121.495 120.400 0.024 0.000 4.918 33 K HA -0.183 4.137 4.320 0.001 0.000 0.303 33 K C 0.032 176.646 176.600 0.024 0.000 0.665 33 K CA 0.943 57.244 56.287 0.024 0.000 0.792 33 K CB -0.577 31.941 32.500 0.029 0.000 2.088 33 K HN 0.155 nan 8.250 nan 0.000 0.354 34 K N 1.347 121.759 120.400 0.019 0.000 2.751 34 K HA 0.208 4.529 4.320 0.001 0.000 0.252 34 K C 1.265 177.876 176.600 0.018 0.000 1.277 34 K CA 0.337 56.636 56.287 0.019 0.000 1.226 34 K CB 0.117 32.627 32.500 0.016 0.000 1.658 34 K HN 0.553 nan 8.250 nan 0.000 0.303 35 G N -0.253 108.559 108.800 0.019 0.000 2.808 35 G HA2 0.071 4.032 3.960 0.001 0.000 0.210 35 G HA3 0.071 4.032 3.960 0.001 0.000 0.210 35 G C -0.266 174.644 174.900 0.018 0.000 1.177 35 G CA -0.029 45.081 45.100 0.017 0.000 0.853 35 G HN 0.393 nan 8.290 nan 0.000 0.625 36 E N 0.033 120.246 120.200 0.021 0.000 2.393 36 E HA 0.405 4.756 4.350 0.001 0.000 0.273 36 E C -2.711 173.905 176.600 0.027 0.000 0.918 36 E CA -1.805 54.608 56.400 0.021 0.000 0.773 36 E CB 2.973 32.683 29.700 0.017 0.000 1.275 36 E HN 0.055 nan 8.360 nan 0.000 0.451 37 P HA 0.143 nan 4.420 nan 0.000 0.276 37 P C -1.180 176.139 177.300 0.031 0.000 1.264 37 P CA -0.249 62.871 63.100 0.034 0.000 0.769 37 P CB 0.170 31.886 31.700 0.026 0.000 0.840 38 L N 3.194 124.443 121.223 0.043 0.000 2.397 38 L HA 0.853 5.194 4.340 0.001 0.000 0.266 38 L C 0.201 177.097 176.870 0.043 0.000 1.040 38 L CA -1.101 53.769 54.840 0.051 0.000 0.800 38 L CB 0.245 42.347 42.059 0.071 0.000 1.324 38 L HN 0.146 nan 8.230 nan 0.000 0.469 39 V N -0.917 119.041 119.914 0.074 0.000 3.242 39 V HA 0.490 4.611 4.120 0.001 0.000 0.298 39 V C -0.493 175.698 176.094 0.162 0.000 1.352 39 V CA -0.633 61.707 62.300 0.066 0.000 1.052 39 V CB 2.264 34.097 31.823 0.017 0.000 1.101 39 V HN 0.818 nan 8.190 nan 0.000 0.446 40 M N 1.688 121.406 119.600 0.197 0.000 2.528 40 M HA 0.591 5.071 4.480 0.001 0.000 0.318 40 M C -0.645 175.799 176.300 0.240 0.000 1.195 40 M CA -0.465 54.945 55.300 0.184 0.000 1.000 40 M CB 1.332 33.854 32.600 -0.130 0.000 1.615 40 M HN 0.590 nan 8.290 nan 0.000 0.469 41 E N 2.640 123.083 120.200 0.406 0.000 2.155 41 E HA 0.459 4.809 4.350 0.001 0.000 0.264 41 E C -1.207 175.561 176.600 0.280 0.000 0.886 41 E CA -0.318 56.238 56.400 0.260 0.000 0.752 41 E CB 1.652 31.457 29.700 0.174 0.000 1.133 41 E HN 0.565 nan 8.360 nan 0.000 0.414 42 I N 4.181 124.857 120.570 0.176 0.000 2.412 42 I HA 0.232 4.402 4.170 0.001 0.000 0.279 42 I C -2.294 173.873 176.117 0.083 0.000 1.063 42 I CA -2.029 59.359 61.300 0.146 0.000 1.193 42 I CB 0.536 38.603 38.000 0.111 0.000 1.370 42 I HN 0.147 nan 8.210 nan 0.000 0.479 43 P HA 0.459 nan 4.420 nan 0.000 0.290 43 P C -0.668 176.646 177.300 0.022 0.000 1.276 43 P CA -0.431 62.688 63.100 0.030 0.000 0.808 43 P CB 1.200 32.906 31.700 0.010 0.000 0.966 67 R N 1.815 122.347 120.500 0.054 0.000 2.641 67 R HA 0.506 4.847 4.340 0.001 0.000 0.269 67 R C -0.400 175.934 176.300 0.056 0.000 1.074 67 R CA -0.595 55.544 56.100 0.065 0.000 1.133 67 R CB 0.865 31.196 30.300 0.051 0.000 1.029 67 R HN 0.431 nan 8.270 nan 0.000 0.488 68 R N 2.070 122.612 120.500 0.070 0.000 2.363 68 R HA 0.171 4.511 4.340 0.001 0.000 0.297 68 R C -1.085 175.193 176.300 -0.036 0.000 1.208 68 R CA -0.814 55.322 56.100 0.061 0.000 1.121 68 R CB 0.986 31.379 30.300 0.156 0.000 1.124 68 R HN 0.666 nan 8.270 nan 0.000 0.561 69 N N 2.850 121.504 118.700 -0.076 0.000 2.452 69 N HA -0.054 4.686 4.740 0.001 0.000 0.266 69 N C 0.502 175.856 175.510 -0.260 0.000 1.175 69 N CA -0.166 52.792 53.050 -0.153 0.000 0.945 69 N CB 0.304 38.731 38.487 -0.099 0.000 1.063 69 N HN 0.436 nan 8.380 nan 0.000 0.472 70 F N 2.298 121.851 119.950 -0.661 0.000 2.333 70 F HA 0.058 4.586 4.527 0.001 0.000 0.300 70 F C 0.855 176.476 175.800 -0.298 0.000 1.083 70 F CA 0.926 58.497 58.000 -0.716 0.000 1.395 70 F CB 0.116 38.547 39.000 -0.948 0.000 1.056 70 F HN 0.466 nan 8.300 nan 0.000 0.529 71 L N 0.317 121.336 121.223 -0.341 0.000 2.805 71 L HA 0.105 4.446 4.340 0.001 0.000 0.237 71 L C 0.349 177.074 176.870 -0.242 0.000 1.252 71 L CA -0.101 54.542 54.840 -0.328 0.000 1.064 71 L CB -0.928 41.025 42.059 -0.177 0.000 1.361 71 L HN 0.053 nan 8.230 nan 0.000 0.474 72 D N -0.704 119.553 120.400 -0.238 0.000 2.509 72 D HA 0.388 5.029 4.640 0.001 0.000 0.275 72 D C 0.934 177.147 176.300 -0.146 0.000 1.189 72 D CA -0.208 53.703 54.000 -0.149 0.000 1.098 72 D CB 1.331 42.072 40.800 -0.099 0.000 1.177 72 D HN -0.095 nan 8.370 nan 0.000 0.599 73 L N -0.595 120.574 121.223 -0.090 0.000 2.920 73 L HA 0.176 4.517 4.340 0.001 0.000 0.168 73 L C 1.716 178.564 176.870 -0.037 0.000 1.141 73 L CA -0.264 54.534 54.840 -0.070 0.000 0.859 73 L CB -0.648 41.380 42.059 -0.052 0.000 1.398 73 L HN 0.106 nan 8.230 nan 0.000 0.517 74 N N 0.671 119.358 118.700 -0.022 0.000 2.272 74 N HA -0.205 4.536 4.740 0.001 0.000 0.185 74 N C 1.454 176.972 175.510 0.013 0.000 1.014 74 N CA 1.182 54.231 53.050 -0.001 0.000 0.870 74 N CB -0.112 38.376 38.487 0.001 0.000 0.975 74 N HN 0.272 nan 8.380 nan 0.000 0.433 75 E N -0.223 119.977 120.200 0.001 0.000 2.364 75 E HA 0.321 4.672 4.350 0.001 0.000 0.196 75 E C 1.733 178.370 176.600 0.062 0.000 0.990 75 E CA 0.307 56.724 56.400 0.029 0.000 0.886 75 E CB -0.106 29.596 29.700 0.005 0.000 0.866 75 E HN 0.260 nan 8.360 nan 0.000 0.493 76 A N 1.291 124.112 122.820 0.002 0.000 1.884 76 A HA -0.338 3.982 4.320 0.001 0.000 0.219 76 A C 2.116 179.822 177.584 0.204 0.000 1.197 76 A CA 2.240 54.286 52.037 0.015 0.000 0.637 76 A CB -0.523 18.413 19.000 -0.106 0.000 0.827 76 A HN 0.195 nan 8.150 nan 0.000 0.450 77 K N -0.745 119.740 120.400 0.143 0.000 2.097 77 K HA -0.096 4.224 4.320 0.001 0.000 0.205 77 K C 2.178 178.893 176.600 0.193 0.000 1.050 77 K CA 1.007 57.391 56.287 0.163 0.000 0.938 77 K CB -0.159 32.405 32.500 0.107 0.000 0.718 77 K HN 0.442 nan 8.250 nan 0.000 0.442 78 R N -0.475 120.132 120.500 0.178 0.000 2.249 78 R HA -0.158 4.182 4.340 0.001 0.000 0.230 78 R C 1.958 178.395 176.300 0.230 0.000 1.121 78 R CA 0.999 57.202 56.100 0.171 0.000 0.997 78 R CB -0.238 30.145 30.300 0.139 0.000 0.867 78 R HN 0.215 nan 8.270 nan 0.000 0.465 79 F N 1.744 121.759 119.950 0.109 0.000 2.092 79 F HA -0.124 4.403 4.527 0.001 0.000 0.286 79 F C 2.350 178.180 175.800 0.050 0.000 1.116 79 F CA 1.334 59.389 58.000 0.092 0.000 1.185 79 F CB -0.597 38.537 39.000 0.224 0.000 1.034 79 F HN -0.156 nan 8.300 nan 0.000 0.479 80 M N 0.422 120.139 119.600 0.194 0.000 2.327 80 M HA -0.261 4.220 4.480 0.001 0.000 0.258 80 M C 1.547 177.846 176.300 -0.002 0.000 1.079 80 M CA 1.831 57.144 55.300 0.022 0.000 1.056 80 M CB -1.371 31.292 32.600 0.106 0.000 1.387 80 M HN 0.365 nan 8.290 nan 0.000 0.423 81 Q N 0.292 120.141 119.800 0.082 0.000 2.083 81 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 81 Q C 2.166 178.225 176.000 0.099 0.000 0.969 81 Q CA 2.140 58.054 55.803 0.184 0.000 0.838 81 Q CB -0.159 28.721 28.738 0.237 0.000 0.900 81 Q HN 0.880 nan 8.270 nan 0.000 0.436 82 T N -0.665 113.860 114.554 -0.048 0.000 2.668 82 T HA -0.100 4.251 4.350 0.001 0.000 0.262 82 T C 1.876 176.467 174.700 -0.182 0.000 1.045 82 T CA 1.376 63.398 62.100 -0.130 0.000 1.152 82 T CB -0.903 67.839 68.868 -0.210 0.000 0.864 82 T HN 0.208 nan 8.240 nan 0.000 0.419 83 V N -0.114 119.590 119.914 -0.351 0.000 3.488 83 V HA 0.196 4.317 4.120 0.001 0.000 0.273 83 V C 1.830 177.819 176.094 -0.174 0.000 1.209 83 V CA 0.570 62.675 62.300 -0.326 0.000 1.179 83 V CB -1.528 29.986 31.823 -0.514 0.000 0.842 83 V HN 0.291 nan 8.190 nan 0.000 0.515 84 L N -0.852 120.322 121.223 -0.082 0.000 2.546 84 L HA 0.383 4.723 4.340 0.001 0.000 0.185 84 L C 2.097 179.004 176.870 0.062 0.000 1.247 84 L CA 1.092 55.910 54.840 -0.038 0.000 0.848 84 L CB -0.393 41.652 42.059 -0.023 0.000 1.133 84 L HN 0.120 nan 8.230 nan 0.000 0.504 85 M N 0.425 120.154 119.600 0.217 0.000 2.604 85 M HA -0.205 4.276 4.480 0.001 0.000 0.256 85 M C 1.720 178.083 176.300 0.105 0.000 1.078 85 M CA 1.593 57.009 55.300 0.195 0.000 1.037 85 M CB -1.336 31.275 32.600 0.018 0.000 1.376 85 M HN 0.525 nan 8.290 nan 0.000 0.485 86 A N -1.127 121.743 122.820 0.083 0.000 1.862 86 A HA -0.054 4.267 4.320 0.001 0.000 0.211 86 A C 2.170 179.847 177.584 0.154 0.000 1.220 86 A CA 1.529 53.656 52.037 0.149 0.000 0.616 86 A CB -0.920 18.148 19.000 0.114 0.000 0.878 86 A HN 0.588 nan 8.150 nan 0.000 0.453 87 S N 0.793 116.530 115.700 0.060 0.000 2.370 87 S HA -0.172 4.299 4.470 0.001 0.000 0.226 87 S C 1.834 176.477 174.600 0.072 0.000 1.033 87 S CA 1.486 59.711 58.200 0.042 0.000 1.011 87 S CB -0.795 62.391 63.200 -0.024 0.000 0.852 87 S HN 0.372 nan 8.310 nan 0.000 0.457 88 I N 2.135 122.738 120.570 0.055 0.000 2.236 88 I HA -0.171 3.999 4.170 0.001 0.000 0.249 88 I C 2.443 178.608 176.117 0.080 0.000 1.102 88 I CA 1.282 62.627 61.300 0.075 0.000 1.365 88 I CB -1.287 36.782 38.000 0.114 0.000 1.051 88 I HN 0.327 nan 8.210 nan 0.000 0.420 89 I N 0.254 120.884 120.570 0.101 0.000 2.133 89 I HA -0.313 3.857 4.170 0.001 0.000 0.238 89 I C 2.723 178.852 176.117 0.020 0.000 1.074 89 I CA 1.608 62.967 61.300 0.098 0.000 1.342 89 I CB -1.359 36.755 38.000 0.190 0.000 1.053 89 I HN 0.202 nan 8.210 nan 0.000 0.404 90 Y N 1.858 122.061 120.300 -0.161 0.000 2.256 90 Y HA -0.313 4.237 4.550 0.001 0.000 0.288 90 Y C 2.244 178.031 175.900 -0.188 0.000 1.155 90 Y CA 2.263 60.160 58.100 -0.338 0.000 1.203 90 Y CB -0.274 37.860 38.460 -0.544 0.000 0.980 90 Y HN 0.334 nan 8.280 nan 0.000 0.530 91 D N -0.362 119.974 120.400 -0.107 0.000 2.106 91 D HA -0.106 4.535 4.640 0.001 0.000 0.203 91 D C 2.214 178.412 176.300 -0.170 0.000 0.977 91 D CA 1.357 55.276 54.000 -0.136 0.000 0.844 91 D CB -0.372 40.435 40.800 0.012 0.000 1.002 91 D HN 0.298 nan 8.370 nan 0.000 0.461 92 A N 0.613 123.381 122.820 -0.086 0.000 2.194 92 A HA -0.118 4.202 4.320 0.001 0.000 0.220 92 A C 2.125 179.637 177.584 -0.121 0.000 1.162 92 A CA 0.754 52.746 52.037 -0.074 0.000 0.674 92 A CB -0.722 18.272 19.000 -0.010 0.000 0.789 92 A HN 0.463 nan 8.150 nan 0.000 0.470 93 L N 0.046 121.154 121.223 -0.191 0.000 2.068 93 L HA -0.056 4.284 4.340 0.001 0.000 0.204 93 L C 2.563 179.282 176.870 -0.252 0.000 1.076 93 L CA 2.337 57.054 54.840 -0.206 0.000 0.753 93 L CB -0.538 41.367 42.059 -0.256 0.000 0.910 93 L HN 0.441 nan 8.230 nan 0.000 0.439 94 V N -3.518 116.173 119.914 -0.373 0.000 3.306 94 V HA 0.019 4.139 4.120 0.001 0.000 0.264 94 V C 1.785 177.762 176.094 -0.194 0.000 1.149 94 V CA 1.140 63.268 62.300 -0.288 0.000 1.143 94 V CB 0.040 31.659 31.823 -0.340 0.000 0.767 94 V HN 0.335 nan 8.190 nan 0.000 0.476 95 S N 0.469 116.058 115.700 -0.185 0.000 2.660 95 S HA 0.161 4.631 4.470 0.001 0.000 0.227 95 S C 0.273 174.779 174.600 -0.157 0.000 0.948 95 S CA 0.323 58.438 58.200 -0.141 0.000 0.948 95 S CB -0.664 62.468 63.200 -0.113 0.000 0.779 95 S HN 0.750 nan 8.310 nan 0.000 0.487 96 D N 2.313 122.598 120.400 -0.191 0.000 2.697 96 D HA -0.113 4.528 4.640 0.001 0.000 0.238 96 D C -0.040 176.036 176.300 -0.373 0.000 1.152 96 D CA 0.957 54.795 54.000 -0.270 0.000 0.666 96 D CB -0.566 40.110 40.800 -0.207 0.000 1.037 96 D HN 0.369 nan 8.370 nan 0.000 0.423 97 E N -0.621 119.369 120.200 -0.350 0.000 2.264 97 E HA 0.448 4.798 4.350 0.001 0.000 0.260 97 E C -0.319 176.053 176.600 -0.380 0.000 0.961 97 E CA -0.573 55.641 56.400 -0.310 0.000 0.834 97 E CB 1.014 30.640 29.700 -0.122 0.000 1.230 97 E HN 0.047 nan 8.360 nan 0.000 0.412 98 Y N 0.735 121.030 120.300 -0.009 0.000 2.594 98 Y HA 0.299 4.849 4.550 0.001 0.000 0.338 98 Y C -2.067 173.836 175.900 0.006 0.000 1.019 98 Y CA -2.917 55.179 58.100 -0.005 0.000 1.306 98 Y CB 0.965 39.419 38.460 -0.011 0.000 1.094 98 Y HN 0.063 nan 8.280 nan 0.000 0.534 99 P HA 0.212 nan 4.420 nan 0.000 0.286 99 P C 0.046 177.406 177.300 0.099 0.000 1.269 99 P CA -0.311 62.859 63.100 0.117 0.000 0.787 99 P CB 1.405 33.166 31.700 0.102 0.000 0.920 100 T N 1.728 116.336 114.554 0.091 0.000 2.907 100 T HA 0.274 4.624 4.350 0.001 0.000 0.284 100 T C 1.591 176.341 174.700 0.083 0.000 1.004 100 T CA -0.716 61.427 62.100 0.072 0.000 1.063 100 T CB 0.161 69.065 68.868 0.060 0.000 0.992 100 T HN 0.119 nan 8.240 nan 0.000 0.483 101 I N 3.340 123.944 120.570 0.056 0.000 2.143 101 I HA -0.170 4.001 4.170 0.001 0.000 0.245 101 I C 2.567 178.736 176.117 0.087 0.000 1.068 101 I CA 1.721 63.048 61.300 0.045 0.000 1.326 101 I CB -1.041 36.961 38.000 0.003 0.000 1.028 101 I HN 0.683 nan 8.210 nan 0.000 0.412 102 R N 0.536 121.100 120.500 0.107 0.000 2.066 102 R HA -0.173 4.167 4.340 0.001 0.000 0.232 102 R C 2.020 178.535 176.300 0.359 0.000 1.131 102 R CA 1.616 57.834 56.100 0.196 0.000 0.955 102 R CB -0.335 30.066 30.300 0.168 0.000 0.851 102 R HN 0.318 nan 8.270 nan 0.000 0.432 103 D N 0.426 120.989 120.400 0.273 0.000 2.220 103 D HA -0.203 4.437 4.640 0.001 0.000 0.198 103 D C 1.648 178.118 176.300 0.283 0.000 1.001 103 D CA 1.200 55.356 54.000 0.261 0.000 0.875 103 D CB 0.005 40.897 40.800 0.153 0.000 0.921 103 D HN 0.195 nan 8.370 nan 0.000 0.454 104 L N -0.938 120.432 121.223 0.245 0.000 2.162 104 L HA -0.043 4.297 4.340 0.001 0.000 0.205 104 L C 2.133 179.194 176.870 0.319 0.000 1.086 104 L CA 0.619 55.601 54.840 0.236 0.000 0.778 104 L CB -0.656 41.491 42.059 0.147 0.000 0.928 104 L HN 0.091 nan 8.230 nan 0.000 0.446 105 Y N -0.051 120.329 120.300 0.133 0.000 2.114 105 Y HA -0.297 4.253 4.550 0.001 0.000 0.282 105 Y C 1.155 177.242 175.900 0.313 0.000 1.165 105 Y CA 1.270 59.440 58.100 0.117 0.000 1.148 105 Y CB -0.734 37.659 38.460 -0.113 0.000 0.972 105 Y HN 0.114 nan 8.280 nan 0.000 0.504 106 Y N 2.588 123.016 120.300 0.213 0.000 3.267 106 Y HA 0.068 4.618 4.550 0.001 0.000 0.381 106 Y C 0.270 176.210 175.900 0.067 0.000 1.023 106 Y CA -0.064 58.064 58.100 0.047 0.000 2.048 106 Y CB -0.340 38.205 38.460 0.142 0.000 2.239 106 Y HN 0.106 nan 8.280 nan 0.000 0.410 107 R N 0.034 120.645 120.500 0.185 0.000 2.637 107 R HA 0.227 4.567 4.340 0.001 0.000 0.446 107 R C 0.276 176.441 176.300 -0.225 0.000 1.024 107 R CA -0.389 55.778 56.100 0.111 0.000 1.080 107 R CB 0.196 30.642 30.300 0.243 0.000 1.421 107 R HN 0.400 nan 8.270 nan 0.000 0.593 108 G N 1.524 110.087 108.800 -0.396 0.000 2.355 108 G HA2 0.349 4.309 3.960 0.001 0.000 0.276 108 G HA3 0.349 4.309 3.960 0.001 0.000 0.276 108 G C -0.224 174.437 174.900 -0.397 0.000 1.198 108 G CA 0.005 44.649 45.100 -0.761 0.000 0.876 108 G HN 0.002 nan 8.290 nan 0.000 0.478 109 K N 0.939 121.112 120.400 -0.378 0.000 6.490 109 K HA -0.181 4.139 4.320 0.001 0.000 0.811 109 K C -0.241 176.290 176.600 -0.115 0.000 2.112 109 K CA 0.397 56.567 56.287 -0.195 0.000 1.664 109 K CB -1.000 31.419 32.500 -0.135 0.000 2.161 109 K HN 1.004 nan 8.250 nan 0.000 0.289 110 H N -0.365 118.589 119.070 -0.193 0.000 3.058 110 H HA 0.276 4.832 4.556 0.001 0.000 0.258 110 H C 0.150 175.421 175.328 -0.095 0.000 1.015 110 H CA 0.904 56.866 56.048 -0.143 0.000 1.210 110 H CB 0.838 30.503 29.762 -0.160 0.000 1.481 110 H HN 0.396 nan 8.280 nan 0.000 0.492 111 S N -0.486 115.203 115.700 -0.020 0.000 2.632 111 S HA 0.464 4.935 4.470 0.001 0.000 0.289 111 S C -1.145 173.430 174.600 -0.042 0.000 1.115 111 S CA -0.737 57.444 58.200 -0.032 0.000 0.889 111 S CB 0.688 63.890 63.200 0.003 0.000 1.116 111 S HN 0.132 nan 8.310 nan 0.000 0.486 112 L N 1.911 123.112 121.223 -0.037 0.000 2.472 112 L HA 0.379 4.720 4.340 0.001 0.000 0.260 112 L C 0.266 177.123 176.870 -0.023 0.000 1.209 112 L CA 0.313 55.134 54.840 -0.031 0.000 0.817 112 L CB 0.011 42.054 42.059 -0.027 0.000 1.106 112 L HN 0.584 nan 8.230 nan 0.000 0.479 113 L N 1.717 122.928 121.223 -0.020 0.000 2.418 113 L HA 0.023 4.363 4.340 0.001 0.000 0.274 113 L C 0.843 177.707 176.870 -0.010 0.000 1.135 113 L CA -0.024 54.807 54.840 -0.015 0.000 0.870 113 L CB 0.711 42.761 42.059 -0.014 0.000 1.154 113 L HN 0.569 nan 8.230 nan 0.000 0.462 114 L N 4.307 125.526 121.223 -0.006 0.000 2.408 114 L HA 0.185 4.526 4.340 0.001 0.000 0.215 114 L C 0.510 177.380 176.870 -0.000 0.000 1.081 114 L CA 1.083 55.922 54.840 -0.002 0.000 0.840 114 L CB 0.014 42.074 42.059 0.002 0.000 1.002 114 L HN 0.405 nan 8.230 nan 0.000 0.468 115 K N 0.430 120.830 120.400 -0.001 0.000 2.425 115 K HA 0.325 4.646 4.320 0.001 0.000 0.259 115 K C -0.338 176.261 176.600 -0.002 0.000 0.978 115 K CA -0.165 56.122 56.287 0.000 0.000 0.883 115 K CB 1.214 33.716 32.500 0.003 0.000 1.110 115 K HN 0.117 nan 8.250 nan 0.000 0.436 116 S N 3.980 119.679 115.700 -0.002 0.000 3.517 116 S HA 0.150 4.621 4.470 0.001 0.000 0.284 116 S C 0.802 175.401 174.600 -0.001 0.000 1.260 116 S CA -0.541 57.657 58.200 -0.002 0.000 0.975 116 S CB -0.935 62.264 63.200 -0.002 0.000 1.540 116 S HN 0.512 nan 8.310 nan 0.000 0.506 117 I N 1.335 121.904 120.570 -0.001 0.000 2.872 117 I HA 0.045 4.215 4.170 0.001 0.000 0.278 117 I C 0.541 176.658 176.117 -0.000 0.000 1.005 117 I CA -0.106 61.193 61.300 -0.000 0.000 2.196 117 I CB -0.846 37.154 38.000 0.000 0.000 1.438 117 I HN 0.382 nan 8.210 nan 0.000 0.935 127 N N -0.434 118.253 118.700 -0.021 0.000 2.459 127 N HA 0.301 5.041 4.740 0.001 0.000 0.288 127 N C 0.235 175.699 175.510 -0.077 0.000 1.186 127 N CA 0.155 53.170 53.050 -0.059 0.000 0.917 127 N CB 1.804 40.262 38.487 -0.048 0.000 1.219 127 N HN 0.599 nan 8.380 nan 0.000 0.525 128 T N -0.825 113.615 114.554 -0.190 0.000 2.639 128 T HA -0.063 4.287 4.350 0.001 0.000 0.261 128 T C 0.469 175.116 174.700 -0.089 0.000 1.053 128 T CA 1.213 63.165 62.100 -0.246 0.000 1.158 128 T CB -0.224 68.298 68.868 -0.576 0.000 0.863 128 T HN 0.741 nan 8.240 nan 0.000 0.413 129 W N -0.245 121.033 121.300 -0.036 0.000 2.950 129 W HA 0.788 5.448 4.660 0.001 0.000 0.340 129 W C -0.742 175.768 176.519 -0.015 0.000 1.139 129 W CA -1.307 56.028 57.345 -0.017 0.000 1.188 129 W CB 0.845 30.302 29.460 -0.006 0.000 1.426 129 W HN -0.253 nan 8.180 nan 0.000 0.531 130 D N -0.080 120.514 120.400 0.322 0.000 2.454 130 D HA 0.075 4.716 4.640 0.001 0.000 0.219 130 D C -0.657 175.807 176.300 0.275 0.000 1.081 130 D CA 0.641 54.773 54.000 0.220 0.000 0.867 130 D CB 0.900 41.782 40.800 0.136 0.000 1.054 130 D HN 0.585 nan 8.370 nan 0.000 0.500 131 E N 0.395 120.769 120.200 0.290 0.000 2.304 131 E HA 0.097 4.447 4.350 0.001 0.000 0.277 131 E C 0.238 176.907 176.600 0.116 0.000 0.898 131 E CA -0.270 56.241 56.400 0.185 0.000 0.764 131 E CB 2.219 31.967 29.700 0.079 0.000 1.216 131 E HN -0.224 nan 8.360 nan 0.000 0.419 132 Q N 3.674 123.400 119.800 -0.123 0.000 2.118 132 Q HA -0.335 4.005 4.340 0.001 0.000 0.211 132 Q C 1.740 177.655 176.000 -0.143 0.000 0.998 132 Q CA 2.486 58.125 55.803 -0.273 0.000 0.872 132 Q CB 0.046 28.465 28.738 -0.533 0.000 0.925 132 Q HN 0.543 nan 8.270 nan 0.000 0.414 133 K N 0.239 120.576 120.400 -0.106 0.000 2.077 133 K HA -0.323 3.997 4.320 0.001 0.000 0.213 133 K C 1.943 178.498 176.600 -0.075 0.000 1.051 133 K CA 2.109 58.350 56.287 -0.076 0.000 0.929 133 K CB -0.235 32.239 32.500 -0.043 0.000 0.715 133 K HN 0.385 nan 8.250 nan 0.000 0.451 134 E N 0.141 120.312 120.200 -0.048 0.000 2.023 134 E HA -0.222 4.128 4.350 0.001 0.000 0.196 134 E C 2.034 178.533 176.600 -0.168 0.000 1.003 134 E CA 2.076 58.449 56.400 -0.046 0.000 0.809 134 E CB -0.131 29.596 29.700 0.047 0.000 0.755 134 E HN 0.541 nan 8.360 nan 0.000 0.449 135 S N 0.803 116.300 115.700 -0.338 0.000 2.365 135 S HA -0.263 4.207 4.470 0.001 0.000 0.225 135 S C 1.676 176.043 174.600 -0.388 0.000 1.039 135 S CA 1.658 59.449 58.200 -0.681 0.000 1.033 135 S CB -0.594 62.068 63.200 -0.896 0.000 0.887 135 S HN 0.256 nan 8.310 nan 0.000 0.447 136 D N 1.355 121.611 120.400 -0.240 0.000 2.103 136 D HA -0.135 4.506 4.640 0.001 0.000 0.190 136 D C 2.268 178.493 176.300 -0.126 0.000 0.997 136 D CA 1.749 55.656 54.000 -0.157 0.000 0.833 136 D CB -0.803 39.930 40.800 -0.113 0.000 0.961 136 D HN 0.532 nan 8.370 nan 0.000 0.447 137 S N 0.194 115.833 115.700 -0.103 0.000 2.372 137 S HA -0.185 4.285 4.470 0.001 0.000 0.227 137 S C 2.257 176.813 174.600 -0.073 0.000 1.044 137 S CA 1.648 59.807 58.200 -0.069 0.000 1.050 137 S CB -0.388 62.785 63.200 -0.045 0.000 0.901 137 S HN 0.100 nan 8.310 nan 0.000 0.447 138 V N 2.646 122.496 119.914 -0.107 0.000 2.380 138 V HA -0.190 3.931 4.120 0.001 0.000 0.251 138 V C 2.402 178.442 176.094 -0.091 0.000 1.063 138 V CA 1.691 63.932 62.300 -0.099 0.000 1.055 138 V CB -0.772 30.964 31.823 -0.145 0.000 0.657 138 V HN 0.494 nan 8.190 nan 0.000 0.455 139 I N -0.201 120.304 120.570 -0.109 0.000 2.058 139 I HA -0.240 3.930 4.170 0.001 0.000 0.235 139 I C 2.586 178.677 176.117 -0.043 0.000 1.053 139 I CA 1.779 63.037 61.300 -0.070 0.000 1.313 139 I CB -1.160 36.797 38.000 -0.071 0.000 1.039 139 I HN 0.191 nan 8.210 nan 0.000 0.396 140 V N 1.358 121.247 119.914 -0.042 0.000 2.363 140 V HA -0.348 3.773 4.120 0.001 0.000 0.254 140 V C 2.144 178.230 176.094 -0.013 0.000 1.074 140 V CA 2.301 64.585 62.300 -0.026 0.000 1.069 140 V CB -0.585 31.221 31.823 -0.027 0.000 0.659 140 V HN 0.398 nan 8.190 nan 0.000 0.455 141 D N -0.234 120.157 120.400 -0.015 0.000 2.077 141 D HA -0.150 4.490 4.640 0.001 0.000 0.193 141 D C 1.970 178.281 176.300 0.018 0.000 0.989 141 D CA 1.989 55.991 54.000 0.003 0.000 0.831 141 D CB -0.367 40.429 40.800 -0.007 0.000 0.979 141 D HN 0.473 nan 8.370 nan 0.000 0.449 142 I N 0.860 121.422 120.570 -0.013 0.000 2.091 142 I HA -0.338 3.833 4.170 0.001 0.000 0.240 142 I C 2.381 178.507 176.117 0.016 0.000 1.046 142 I CA 1.510 62.805 61.300 -0.009 0.000 1.306 142 I CB -0.479 37.502 38.000 -0.032 0.000 1.018 142 I HN 0.077 nan 8.210 nan 0.000 0.404 143 E N 0.483 120.678 120.200 -0.007 0.000 2.236 143 E HA -0.254 4.096 4.350 0.001 0.000 0.205 143 E C 2.084 178.678 176.600 -0.009 0.000 1.028 143 E CA 1.907 58.299 56.400 -0.015 0.000 0.827 143 E CB 0.089 29.781 29.700 -0.014 0.000 0.735 143 E HN 0.382 nan 8.360 nan 0.000 0.470 144 V N -0.217 119.709 119.914 0.020 0.000 2.374 144 V HA -0.144 3.977 4.120 0.001 0.000 0.241 144 V C 1.845 177.959 176.094 0.034 0.000 1.034 144 V CA 1.508 63.821 62.300 0.022 0.000 1.037 144 V CB -0.652 31.194 31.823 0.037 0.000 0.682 144 V HN 0.345 nan 8.190 nan 0.000 0.463 145 F N 1.889 121.796 119.950 -0.072 0.000 2.141 145 F HA -0.349 4.178 4.527 0.001 0.000 0.300 145 F C 2.538 178.271 175.800 -0.112 0.000 1.079 145 F CA 2.427 60.380 58.000 -0.078 0.000 1.264 145 F CB -0.190 38.761 39.000 -0.082 0.000 1.011 145 F HN 0.350 nan 8.300 nan 0.000 0.487 146 T N -4.620 109.892 114.554 -0.071 0.000 2.939 146 T HA 0.100 4.451 4.350 0.001 0.000 0.254 146 T C 1.404 176.011 174.700 -0.155 0.000 1.041 146 T CA 0.974 62.962 62.100 -0.187 0.000 1.142 146 T CB 0.134 68.857 68.868 -0.242 0.000 0.874 146 T HN 0.277 nan 8.240 nan 0.000 0.452 147 S N -0.572 115.067 115.700 -0.102 0.000 2.130 147 S HA -0.051 4.419 4.470 0.001 0.000 0.254 147 S C -0.655 173.914 174.600 -0.051 0.000 1.284 147 S CA 0.188 58.343 58.200 -0.074 0.000 1.237 147 S CB -1.321 61.831 63.200 -0.081 0.000 1.537 147 S HN 0.465 nan 8.310 nan 0.000 0.622 148 L N 2.776 123.966 121.223 -0.055 0.000 2.295 148 L HA 0.631 4.971 4.340 0.001 0.000 0.285 148 L C -0.108 176.750 176.870 -0.019 0.000 1.035 148 L CA -0.290 54.533 54.840 -0.030 0.000 0.806 148 L CB 0.471 42.518 42.059 -0.020 0.000 1.214 148 L HN 0.091 nan 8.230 nan 0.000 0.426 149 L N 2.972 124.190 121.223 -0.009 0.000 2.371 149 L HA 0.421 4.762 4.340 0.001 0.000 0.272 149 L C 1.581 178.453 176.870 0.003 0.000 1.124 149 L CA -0.174 54.661 54.840 -0.008 0.000 0.816 149 L CB -0.145 41.908 42.059 -0.010 0.000 1.129 149 L HN 0.458 nan 8.230 nan 0.000 0.448 150 R N 1.480 121.982 120.500 0.003 0.000 2.271 150 R HA -0.320 4.020 4.340 0.001 0.000 0.235 150 R C 1.565 177.875 176.300 0.016 0.000 1.112 150 R CA 2.429 58.538 56.100 0.015 0.000 0.886 150 R CB -0.659 29.643 30.300 0.003 0.000 0.934 150 R HN 0.713 nan 8.270 nan 0.000 0.420 151 E N 0.109 120.308 120.200 -0.001 0.000 2.370 151 E HA -0.228 4.123 4.350 0.001 0.000 0.205 151 E C 1.550 178.147 176.600 -0.004 0.000 1.037 151 E CA 1.531 57.923 56.400 -0.013 0.000 0.845 151 E CB -0.098 29.588 29.700 -0.024 0.000 0.753 151 E HN 0.417 nan 8.360 nan 0.000 0.507 152 E N -1.162 119.046 120.200 0.013 0.000 2.389 152 E HA 0.126 4.476 4.350 0.001 0.000 0.199 152 E C 1.589 178.221 176.600 0.052 0.000 0.978 152 E CA 0.192 56.605 56.400 0.022 0.000 0.912 152 E CB 0.122 29.833 29.700 0.019 0.000 0.907 152 E HN 0.385 nan 8.360 nan 0.000 0.494 153 M N 0.143 119.785 119.600 0.071 0.000 2.558 153 M HA 0.020 4.500 4.480 0.001 0.000 0.255 153 M C 0.339 176.701 176.300 0.103 0.000 1.113 153 M CA 0.359 55.732 55.300 0.120 0.000 1.097 153 M CB 0.585 33.280 32.600 0.159 0.000 1.426 153 M HN 0.008 nan 8.290 nan 0.000 0.488 154 L N -1.986 119.278 121.223 0.067 0.000 3.033 154 L HA -0.176 4.164 4.340 0.001 0.000 0.444 154 L C -0.150 176.755 176.870 0.058 0.000 0.734 154 L CA 0.339 55.216 54.840 0.061 0.000 2.664 154 L CB -1.727 40.420 42.059 0.146 0.000 1.041 154 L HN 0.194 nan 8.230 nan 0.000 0.631 155 I N 2.894 123.504 120.570 0.066 0.000 2.948 155 I HA -0.032 4.138 4.170 0.001 0.000 0.284 155 I C 0.939 177.066 176.117 0.017 0.000 1.181 155 I CA 0.827 62.161 61.300 0.057 0.000 1.372 155 I CB -0.649 37.381 38.000 0.050 0.000 1.443 155 I HN 0.180 nan 8.210 nan 0.000 0.554 156 L N 5.041 126.267 121.223 0.005 0.000 2.292 156 L HA 0.700 5.041 4.340 0.001 0.000 0.284 156 L C 0.778 177.636 176.870 -0.019 0.000 1.065 156 L CA 0.122 54.937 54.840 -0.042 0.000 0.806 156 L CB 1.113 43.104 42.059 -0.113 0.000 1.175 156 L HN 0.578 nan 8.230 nan 0.000 0.431 157 S N 2.826 118.509 115.700 -0.029 0.000 3.161 157 S HA 0.544 5.014 4.470 0.001 0.000 0.214 157 S C 0.024 174.607 174.600 -0.028 0.000 1.105 157 S CA -0.321 57.866 58.200 -0.021 0.000 1.369 157 S CB 0.004 63.189 63.200 -0.025 0.000 0.959 157 S HN 0.746 nan 8.310 nan 0.000 0.572 158 K N 0.801 121.182 120.400 -0.031 0.000 3.207 158 K HA 0.538 4.859 4.320 0.001 0.000 0.166 158 K C -1.609 174.968 176.600 -0.038 0.000 1.079 158 K CA -0.204 56.065 56.287 -0.031 0.000 0.818 158 K CB 0.691 33.178 32.500 -0.021 0.000 0.967 158 K HN 0.292 nan 8.250 nan 0.000 0.594 159 E N 2.312 122.483 120.200 -0.049 0.000 2.204 159 E HA 0.198 4.548 4.350 0.001 0.000 0.276 159 E C -0.002 176.563 176.600 -0.058 0.000 0.974 159 E CA -0.707 55.663 56.400 -0.051 0.000 0.815 159 E CB 1.451 31.120 29.700 -0.051 0.000 1.119 159 E HN 0.367 nan 8.360 nan 0.000 0.393 160 K N 1.037 121.407 120.400 -0.050 0.000 3.336 160 K HA 0.645 4.965 4.320 0.001 0.000 0.252 160 K C 0.039 176.607 176.600 -0.053 0.000 1.031 160 K CA -0.411 55.842 56.287 -0.056 0.000 1.690 160 K CB -0.375 32.097 32.500 -0.046 0.000 2.591 160 K HN 0.585 nan 8.250 nan 0.000 0.798 161 G N 1.831 110.598 108.800 -0.054 0.000 3.341 161 G HA2 -0.177 3.783 3.960 0.001 0.000 0.374 161 G HA3 -0.177 3.783 3.960 0.001 0.000 0.374 161 G C -0.907 173.965 174.900 -0.047 0.000 0.885 161 G CA -0.023 45.054 45.100 -0.037 0.000 0.740 161 G HN 0.411 nan 8.290 nan 0.000 0.390 162 K N -0.297 120.026 120.400 -0.128 0.000 2.140 162 K HA 0.855 5.175 4.320 0.001 0.000 0.237 162 K C 0.612 177.239 176.600 0.046 0.000 1.045 162 K CA -0.144 56.072 56.287 -0.119 0.000 0.896 162 K CB 1.499 33.775 32.500 -0.374 0.000 1.122 162 K HN 1.135 nan 8.250 nan 0.000 0.503 163 V N -0.638 119.360 119.914 0.140 0.000 3.264 163 V HA 0.637 4.758 4.120 0.001 0.000 0.294 163 V C -1.880 174.273 176.094 0.098 0.000 1.429 163 V CA -0.651 61.770 62.300 0.202 0.000 1.053 163 V CB 2.297 34.301 31.823 0.301 0.000 1.128 163 V HN 0.341 nan 8.190 nan 0.000 0.452 164 V N 2.228 122.100 119.914 -0.071 0.000 3.036 164 V HA 0.949 5.069 4.120 0.001 0.000 0.288 164 V C -0.044 175.693 176.094 -0.596 0.000 1.407 164 V CA 0.583 62.644 62.300 -0.398 0.000 0.983 164 V CB 1.788 33.222 31.823 -0.650 0.000 1.128 164 V HN 1.910 nan 8.190 nan 0.000 0.439 165 G N 2.874 111.216 108.800 -0.764 0.000 2.341 165 G HA2 0.124 4.085 3.960 0.001 0.000 0.293 165 G HA3 0.124 4.085 3.960 0.001 0.000 0.293 165 G C -1.115 173.610 174.900 -0.292 0.000 1.298 165 G CA -0.723 44.016 45.100 -0.603 0.000 0.868 165 G HN 0.583 nan 8.290 nan 0.000 0.540 166 N N 0.576 119.248 118.700 -0.047 0.000 3.103 166 N HA 0.218 4.958 4.740 0.001 0.000 0.305 166 N C -0.494 174.994 175.510 -0.037 0.000 1.232 166 N CA 0.452 53.511 53.050 0.015 0.000 1.190 166 N CB 0.513 39.036 38.487 0.059 0.000 1.461 166 N HN 0.533 nan 8.380 nan 0.000 0.538 167 L N 0.039 121.228 121.223 -0.057 0.000 2.455 167 L HA 0.468 4.809 4.340 0.001 0.000 0.264 167 L C -1.066 175.794 176.870 -0.016 0.000 0.968 167 L CA -0.703 54.117 54.840 -0.034 0.000 0.827 167 L CB 2.167 44.205 42.059 -0.035 0.000 1.317 167 L HN 0.004 nan 8.230 nan 0.000 0.407 168 R N 5.976 126.488 120.500 0.020 0.000 2.439 168 R HA 0.662 5.003 4.340 0.001 0.000 0.310 168 R C -1.240 175.087 176.300 0.046 0.000 0.955 168 R CA -0.616 55.490 56.100 0.011 0.000 0.853 168 R CB 1.719 32.025 30.300 0.009 0.000 1.171 168 R HN 0.703 nan 8.270 nan 0.000 0.449 169 I N -0.284 120.277 120.570 -0.014 0.000 2.740 169 I HA 0.596 4.766 4.170 0.001 0.000 0.303 169 I C -0.194 175.880 176.117 -0.071 0.000 1.044 169 I CA -1.554 59.726 61.300 -0.033 0.000 1.064 169 I CB 2.076 40.017 38.000 -0.099 0.000 1.249 169 I HN 0.438 nan 8.210 nan 0.000 0.433 170 R N 2.270 122.727 120.500 -0.071 0.000 2.312 170 R HA 0.653 4.993 4.340 0.001 0.000 0.311 170 R C -0.658 175.590 176.300 -0.088 0.000 1.004 170 R CA -0.499 55.562 56.100 -0.066 0.000 0.902 170 R CB 1.574 31.847 30.300 -0.045 0.000 1.073 170 R HN 0.714 nan 8.270 nan 0.000 0.457 171 S N 2.629 118.292 115.700 -0.063 0.000 2.596 171 S HA 0.562 5.032 4.470 0.001 0.000 0.318 171 S C 0.759 175.345 174.600 -0.024 0.000 1.097 171 S CA 0.366 58.538 58.200 -0.047 0.000 1.080 171 S CB 0.943 64.142 63.200 -0.002 0.000 0.991 171 S HN 1.097 nan 8.310 nan 0.000 0.471 172 G N 5.307 114.086 108.800 -0.034 0.000 2.846 172 G HA2 -0.353 3.608 3.960 0.001 0.000 0.317 172 G HA3 -0.353 3.608 3.960 0.001 0.000 0.317 172 G C 0.586 175.477 174.900 -0.015 0.000 1.210 172 G CA 0.807 45.894 45.100 -0.022 0.000 0.972 172 G HN 0.724 nan 8.290 nan 0.000 0.567 173 N N 1.295 119.991 118.700 -0.006 0.000 2.171 173 N HA 0.220 4.960 4.740 0.001 0.000 0.212 173 N C -0.853 174.656 175.510 -0.001 0.000 1.184 173 N CA -0.013 53.035 53.050 -0.003 0.000 0.888 173 N CB 0.657 39.145 38.487 0.001 0.000 1.038 173 N HN 0.442 nan 8.380 nan 0.000 0.517 174 D N 0.804 121.204 120.400 0.000 0.000 2.350 174 D HA 0.245 4.886 4.640 0.001 0.000 0.238 174 D C -0.296 176.000 176.300 -0.007 0.000 0.989 174 D CA -0.464 53.538 54.000 0.004 0.000 0.921 174 D CB 2.738 43.550 40.800 0.019 0.000 1.297 174 D HN -0.175 nan 8.370 nan 0.000 0.490 175 V N -0.849 119.060 119.914 -0.008 0.000 2.384 175 V HA 0.640 4.760 4.120 0.001 0.000 0.287 175 V C -0.455 175.626 176.094 -0.022 0.000 1.020 175 V CA -0.821 61.465 62.300 -0.023 0.000 0.850 175 V CB 1.219 33.032 31.823 -0.016 0.000 0.987 175 V HN 0.436 nan 8.190 nan 0.000 0.436 176 I N 4.093 124.631 120.570 -0.053 0.000 2.389 176 I HA 0.585 4.755 4.170 0.001 0.000 0.288 176 I C -0.403 175.659 176.117 -0.091 0.000 0.999 176 I CA -0.045 61.228 61.300 -0.046 0.000 1.129 176 I CB 1.458 39.462 38.000 0.007 0.000 1.288 176 I HN 0.905 nan 8.210 nan 0.000 0.444 177 D N 6.670 127.046 120.400 -0.041 0.000 2.308 177 D HA 0.162 4.802 4.640 0.001 0.000 0.251 177 D C 0.507 176.775 176.300 -0.053 0.000 1.127 177 D CA 0.070 54.046 54.000 -0.040 0.000 0.876 177 D CB 1.285 42.084 40.800 -0.001 0.000 1.176 177 D HN 0.645 nan 8.370 nan 0.000 0.446 178 L N 3.008 124.177 121.223 -0.089 0.000 2.592 178 L HA -0.013 4.328 4.340 0.001 0.000 0.227 178 L C 2.153 178.922 176.870 -0.168 0.000 1.127 178 L CA 0.035 54.797 54.840 -0.131 0.000 0.884 178 L CB -0.178 41.782 42.059 -0.165 0.000 1.065 178 L HN 0.392 nan 8.230 nan 0.000 0.457 179 S N 0.315 115.970 115.700 -0.076 0.000 2.325 179 S HA -0.049 4.422 4.470 0.001 0.000 0.214 179 S C 1.136 175.813 174.600 0.128 0.000 1.031 179 S CA 0.405 58.614 58.200 0.014 0.000 0.972 179 S CB -0.018 63.278 63.200 0.160 0.000 0.908 179 S HN 0.190 nan 8.310 nan 0.000 0.453 180 K N 2.230 122.698 120.400 0.113 0.000 2.165 180 K HA 0.167 4.488 4.320 0.001 0.000 0.270 180 K C -0.524 176.148 176.600 0.120 0.000 1.091 180 K CA 0.276 56.640 56.287 0.128 0.000 1.019 180 K CB -0.089 32.465 32.500 0.091 0.000 1.101 180 K HN 0.373 nan 8.250 nan 0.000 0.397 181 T N 0.540 115.196 114.554 0.169 0.000 3.407 181 T HA 0.138 4.488 4.350 0.001 0.000 0.308 181 T C 0.761 175.588 174.700 0.212 0.000 0.919 181 T CA 0.133 62.331 62.100 0.164 0.000 0.960 181 T CB 0.655 69.607 68.868 0.140 0.000 1.193 181 T HN 0.846 nan 8.240 nan 0.000 0.568 182 G N 2.577 111.512 108.800 0.226 0.000 2.614 182 G HA2 -0.349 3.611 3.960 0.001 0.000 0.303 182 G HA3 -0.349 3.611 3.960 0.001 0.000 0.303 182 G C 0.232 175.413 174.900 0.468 0.000 1.270 182 G CA 0.830 46.096 45.100 0.276 0.000 0.988 182 G HN 0.590 nan 8.290 nan 0.000 0.551 183 H N 1.353 120.526 119.070 0.172 0.000 2.551 183 H HA 0.410 4.966 4.556 0.001 0.000 0.271 183 H C 1.754 177.276 175.328 0.323 0.000 0.984 183 H CA 0.803 56.971 56.048 0.201 0.000 1.164 183 H CB -0.950 28.875 29.762 0.104 0.000 1.437 183 H HN 0.726 nan 8.280 nan 0.000 0.550 184 G N 0.604 109.580 108.800 0.294 0.000 2.580 184 G HA2 0.536 4.496 3.960 0.001 0.000 0.225 184 G HA3 0.536 4.496 3.960 0.001 0.000 0.225 184 G C -0.607 174.447 174.900 0.256 0.000 1.521 184 G CA 0.268 45.499 45.100 0.218 0.000 1.068 184 G HN 0.590 nan 8.290 nan 0.000 0.564 185 A N -3.048 119.864 122.820 0.154 0.000 2.601 185 A HA 0.440 4.760 4.320 0.001 0.000 0.303 185 A C -1.377 176.270 177.584 0.105 0.000 1.004 185 A CA -0.673 51.442 52.037 0.129 0.000 0.742 185 A CB -0.179 18.920 19.000 0.165 0.000 1.250 185 A HN 1.037 nan 8.150 nan 0.000 0.406 186 Y N 1.544 121.836 120.300 -0.014 0.000 2.480 186 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 186 Y C 0.622 176.493 175.900 -0.047 0.000 1.220 186 Y CA 1.252 59.332 58.100 -0.033 0.000 1.430 186 Y CB 0.909 39.344 38.460 -0.040 0.000 1.311 186 Y HN 1.277 nan 8.280 nan 0.000 0.575 187 A N 7.918 130.473 122.820 -0.442 0.000 2.586 187 A HA 0.502 4.823 4.320 0.001 0.000 0.320 187 A C -0.720 176.644 177.584 -0.366 0.000 1.281 187 A CA -0.856 51.019 52.037 -0.270 0.000 0.775 187 A CB -0.819 18.048 19.000 -0.223 0.000 1.122 187 A HN 0.793 nan 8.150 nan 0.000 0.470 188 I N -0.609 119.882 120.570 -0.132 0.000 3.327 188 I HA -0.153 4.017 4.170 0.001 0.000 0.334 188 I C 0.002 176.018 176.117 -0.168 0.000 1.135 188 I CA 0.454 61.678 61.300 -0.127 0.000 1.477 188 I CB -0.529 37.357 38.000 -0.189 0.000 1.253 188 I HN 0.709 nan 8.210 nan 0.000 0.529 189 E N 4.527 124.639 120.200 -0.147 0.000 2.171 189 E HA 0.468 4.819 4.350 0.001 0.000 0.271 189 E C -2.231 174.294 176.600 -0.125 0.000 0.916 189 E CA -1.796 54.520 56.400 -0.140 0.000 0.774 189 E CB 0.938 30.562 29.700 -0.126 0.000 1.128 189 E HN 0.438 nan 8.360 nan 0.000 0.403 190 P HA -0.118 nan 4.420 nan 0.000 0.234 190 P C -0.087 177.158 177.300 -0.092 0.000 1.162 190 P CA 1.024 64.068 63.100 -0.093 0.000 0.759 190 P CB -0.103 31.544 31.700 -0.088 0.000 0.813 191 T N -3.507 110.979 114.554 -0.113 0.000 3.053 191 T HA 0.399 4.750 4.350 0.001 0.000 0.363 191 T C -2.613 172.025 174.700 -0.103 0.000 1.239 191 T CA -2.293 59.745 62.100 -0.103 0.000 1.071 191 T CB 1.447 70.236 68.868 -0.131 0.000 1.089 191 T HN -0.061 nan 8.240 nan 0.000 0.527 192 P HA 0.366 nan 4.420 nan 0.000 0.262 192 P C -0.009 177.249 177.300 -0.070 0.000 1.651 192 P CA -0.041 62.997 63.100 -0.104 0.000 1.119 192 P CB 0.531 32.187 31.700 -0.073 0.000 1.552 193 D N -0.279 120.082 120.400 -0.066 0.000 2.454 193 D HA 0.078 4.718 4.640 0.001 0.000 0.214 193 D C 0.539 176.795 176.300 -0.075 0.000 1.088 193 D CA 0.428 54.398 54.000 -0.050 0.000 0.855 193 D CB 0.635 41.419 40.800 -0.027 0.000 1.025 193 D HN 0.068 nan 8.370 nan 0.000 0.502 194 L N 1.459 122.630 121.223 -0.088 0.000 2.556 194 L HA 0.525 4.866 4.340 0.001 0.000 0.245 194 L C -0.128 176.666 176.870 -0.127 0.000 1.174 194 L CA -0.210 54.576 54.840 -0.091 0.000 1.117 194 L CB -0.168 41.850 42.059 -0.069 0.000 1.409 194 L HN -0.079 nan 8.230 nan 0.000 0.411 195 I N 0.804 121.265 120.570 -0.182 0.000 2.622 195 I HA 0.415 4.585 4.170 0.001 0.000 0.283 195 I C -1.523 174.355 176.117 -0.399 0.000 1.202 195 I CA -0.065 61.084 61.300 -0.252 0.000 1.075 195 I CB 2.051 39.892 38.000 -0.265 0.000 1.274 195 I HN 0.127 nan 8.210 nan 0.000 0.450 196 D N 7.443 127.662 120.400 -0.302 0.000 2.210 196 D HA 0.411 5.051 4.640 0.001 0.000 0.249 196 D C -0.692 175.444 176.300 -0.274 0.000 1.078 196 D CA 0.450 54.277 54.000 -0.287 0.000 0.875 196 D CB 1.299 42.026 40.800 -0.123 0.000 1.175 196 D HN 0.279 nan 8.370 nan 0.000 0.440 197 F N 1.250 121.206 119.950 0.010 0.000 2.377 197 F HA 0.374 4.901 4.527 0.001 0.000 0.328 197 F C 1.395 177.191 175.800 -0.007 0.000 1.094 197 F CA -0.495 57.509 58.000 0.006 0.000 1.093 197 F CB 1.061 40.067 39.000 0.011 0.000 1.214 197 F HN 0.213 nan 8.300 nan 0.000 0.518 198 I N -0.955 119.731 120.570 0.194 0.000 4.222 198 I HA 0.109 4.279 4.170 0.001 0.000 0.256 198 I C -0.509 175.646 176.117 0.064 0.000 0.969 198 I CA -0.410 60.947 61.300 0.095 0.000 2.156 198 I CB 0.177 38.208 38.000 0.052 0.000 1.559 198 I HN 0.310 nan 8.210 nan 0.000 0.467 199 D N 2.958 123.383 120.400 0.042 0.000 2.193 199 D HA 0.477 5.118 4.640 0.001 0.000 0.244 199 D C -0.620 175.680 176.300 -0.001 0.000 1.064 199 D CA 0.022 54.031 54.000 0.015 0.000 0.845 199 D CB 2.897 43.703 40.800 0.010 0.000 1.148 199 D HN -0.007 nan 8.370 nan 0.000 0.464 200 V N -0.714 119.182 119.914 -0.029 0.000 3.019 200 V HA 0.675 4.795 4.120 0.001 0.000 0.317 200 V C -0.463 175.598 176.094 -0.055 0.000 1.094 200 V CA -0.859 61.402 62.300 -0.065 0.000 1.000 200 V CB 2.326 34.079 31.823 -0.116 0.000 1.060 200 V HN 0.480 nan 8.190 nan 0.000 0.443 201 D N 0.356 120.716 120.400 -0.066 0.000 2.668 201 D HA 0.665 5.305 4.640 0.001 0.000 0.234 201 D C -0.647 175.611 176.300 -0.070 0.000 1.349 201 D CA 0.849 54.817 54.000 -0.052 0.000 0.889 201 D CB 0.777 41.562 40.800 -0.024 0.000 1.520 201 D HN 1.305 nan 8.370 nan 0.000 0.521 202 A N 1.778 124.542 122.820 -0.094 0.000 2.515 202 A HA 0.608 4.928 4.320 0.001 0.000 0.292 202 A C -0.355 177.164 177.584 -0.109 0.000 1.065 202 A CA -0.521 51.436 52.037 -0.133 0.000 0.641 202 A CB 1.072 19.957 19.000 -0.190 0.000 1.306 202 A HN 0.048 nan 8.150 nan 0.000 0.441 203 E N -1.012 119.119 120.200 -0.114 0.000 2.508 203 E HA 0.282 4.632 4.350 0.001 0.000 0.217 203 E C -0.755 175.937 176.600 0.153 0.000 0.896 203 E CA 0.867 57.288 56.400 0.034 0.000 1.118 203 E CB 0.932 30.715 29.700 0.138 0.000 1.133 203 E HN 0.659 nan 8.360 nan 0.000 0.526 204 F N -1.442 118.513 119.950 0.008 0.000 2.665 204 F HA 0.542 5.070 4.527 0.001 0.000 0.308 204 F C -0.944 174.859 175.800 0.004 0.000 1.112 204 F CA -1.596 56.401 58.000 -0.005 0.000 0.972 204 F CB 1.113 40.180 39.000 0.112 0.000 1.295 204 F HN -0.289 nan 8.300 nan 0.000 0.440 205 V N 4.201 124.169 119.914 0.091 0.000 2.394 205 V HA 0.746 4.867 4.120 0.001 0.000 0.282 205 V C -1.522 174.674 176.094 0.169 0.000 1.031 205 V CA -0.585 61.727 62.300 0.020 0.000 0.881 205 V CB 1.284 33.039 31.823 -0.114 0.000 0.982 205 V HN 0.911 nan 8.190 nan 0.000 0.451 206 L N 7.746 129.084 121.223 0.191 0.000 2.319 206 L HA 0.620 4.961 4.340 0.001 0.000 0.281 206 L C -0.624 176.284 176.870 0.063 0.000 1.005 206 L CA -0.009 54.952 54.840 0.201 0.000 0.828 206 L CB 1.704 43.950 42.059 0.311 0.000 1.227 206 L HN 0.508 nan 8.230 nan 0.000 0.415 207 V N 6.475 126.375 119.914 -0.022 0.000 2.334 207 V HA 0.381 4.502 4.120 0.001 0.000 0.267 207 V C -0.002 176.084 176.094 -0.013 0.000 1.040 207 V CA -0.425 61.841 62.300 -0.057 0.000 0.866 207 V CB 1.317 32.974 31.823 -0.276 0.000 1.019 207 V HN 0.613 nan 8.190 nan 0.000 0.468 208 V N 4.737 124.694 119.914 0.071 0.000 2.532 208 V HA 0.437 4.558 4.120 0.001 0.000 0.295 208 V C 1.050 177.214 176.094 0.117 0.000 1.041 208 V CA -0.103 62.245 62.300 0.079 0.000 0.926 208 V CB 1.990 33.870 31.823 0.094 0.000 0.992 208 V HN 0.937 nan 8.190 nan 0.000 0.457 209 E N 3.684 123.946 120.200 0.103 0.000 2.190 209 E HA 0.039 4.389 4.350 0.001 0.000 0.191 209 E C 0.305 176.978 176.600 0.122 0.000 0.978 209 E CA 0.216 56.690 56.400 0.123 0.000 0.839 209 E CB 0.414 30.194 29.700 0.134 0.000 0.787 209 E HN 0.556 nan 8.360 nan 0.000 0.473 210 K N 1.986 122.458 120.400 0.121 0.000 2.262 210 K HA 0.023 4.344 4.320 0.001 0.000 0.282 210 K C 0.337 177.007 176.600 0.118 0.000 1.066 210 K CA -0.140 56.214 56.287 0.112 0.000 0.901 210 K CB 1.245 33.807 32.500 0.104 0.000 1.089 210 K HN -0.113 nan 8.250 nan 0.000 0.476 211 D N 3.439 123.884 120.400 0.075 0.000 2.133 211 D HA -0.201 4.439 4.640 0.001 0.000 0.195 211 D C 1.316 177.700 176.300 0.140 0.000 0.997 211 D CA 1.794 55.824 54.000 0.050 0.000 0.840 211 D CB 0.284 41.074 40.800 -0.016 0.000 0.947 211 D HN 0.577 nan 8.370 nan 0.000 0.452 212 A N 0.261 123.147 122.820 0.111 0.000 1.917 212 A HA -0.175 4.146 4.320 0.001 0.000 0.219 212 A C 2.640 180.311 177.584 0.145 0.000 1.182 212 A CA 1.918 54.025 52.037 0.116 0.000 0.633 212 A CB -1.057 17.989 19.000 0.077 0.000 0.819 212 A HN 0.254 nan 8.150 nan 0.000 0.448 213 V N -1.317 118.681 119.914 0.140 0.000 2.453 213 V HA -0.168 3.953 4.120 0.001 0.000 0.247 213 V C 2.142 178.339 176.094 0.172 0.000 1.048 213 V CA 2.054 64.427 62.300 0.121 0.000 1.049 213 V CB -0.602 31.270 31.823 0.081 0.000 0.672 213 V HN 0.638 nan 8.190 nan 0.000 0.457 214 F N 0.896 120.885 119.950 0.065 0.000 2.063 214 F HA -0.305 4.222 4.527 0.001 0.000 0.298 214 F C 2.536 178.430 175.800 0.157 0.000 1.109 214 F CA 2.291 60.346 58.000 0.092 0.000 1.212 214 F CB -0.285 38.761 39.000 0.076 0.000 0.973 214 F HN 0.174 nan 8.300 nan 0.000 0.480 215 Q N 0.316 120.422 119.800 0.511 0.000 2.308 215 Q HA -0.262 4.078 4.340 0.001 0.000 0.209 215 Q C 2.078 178.195 176.000 0.195 0.000 0.985 215 Q CA 1.799 57.828 55.803 0.377 0.000 0.881 215 Q CB -0.485 28.436 28.738 0.305 0.000 0.917 215 Q HN 0.684 nan 8.270 nan 0.000 0.443 216 Q N -0.155 119.727 119.800 0.137 0.000 2.036 216 Q HA 0.034 4.374 4.340 0.001 0.000 0.195 216 Q C 2.305 178.344 176.000 0.065 0.000 0.971 216 Q CA 0.351 56.200 55.803 0.077 0.000 0.826 216 Q CB 0.089 28.859 28.738 0.054 0.000 0.896 216 Q HN 0.286 nan 8.270 nan 0.000 0.449 217 L N 0.108 121.357 121.223 0.043 0.000 2.137 217 L HA -0.293 4.048 4.340 0.001 0.000 0.213 217 L C 2.503 179.467 176.870 0.155 0.000 1.085 217 L CA 1.559 56.430 54.840 0.051 0.000 0.760 217 L CB -0.754 41.264 42.059 -0.067 0.000 0.893 217 L HN 0.440 nan 8.230 nan 0.000 0.434 218 H N 0.744 119.805 119.070 -0.014 0.000 2.333 218 H HA -0.038 4.518 4.556 0.001 0.000 0.302 218 H C 1.819 177.223 175.328 0.127 0.000 1.075 218 H CA 0.958 57.065 56.048 0.097 0.000 1.348 218 H CB 0.342 30.079 29.762 -0.042 0.000 1.393 218 H HN 0.208 nan 8.280 nan 0.000 0.509 219 R N 0.140 120.615 120.500 -0.042 0.000 2.346 219 R HA 0.124 4.464 4.340 0.001 0.000 0.225 219 R C 1.196 177.439 176.300 -0.095 0.000 0.987 219 R CA 0.378 56.378 56.100 -0.166 0.000 1.106 219 R CB 0.444 30.660 30.300 -0.141 0.000 1.090 219 R HN 0.274 nan 8.270 nan 0.000 0.502 220 A N -0.576 122.227 122.820 -0.028 0.000 1.969 220 A HA 0.379 4.700 4.320 0.001 0.000 0.205 220 A C 1.352 178.917 177.584 -0.031 0.000 1.364 220 A CA 0.869 52.900 52.037 -0.010 0.000 0.756 220 A CB 0.430 19.469 19.000 0.065 0.000 0.988 220 A HN 0.320 nan 8.150 nan 0.000 0.490 221 G N -1.926 106.848 108.800 -0.045 0.000 2.240 221 G HA2 -0.147 3.814 3.960 0.001 0.000 0.181 221 G HA3 -0.147 3.814 3.960 0.001 0.000 0.181 221 G C 0.514 175.215 174.900 -0.331 0.000 1.028 221 G CA 0.394 45.295 45.100 -0.331 0.000 0.760 221 G HN 0.566 nan 8.290 nan 0.000 0.508 222 F N 1.878 121.749 119.950 -0.131 0.000 2.054 222 F HA -0.263 4.265 4.527 0.001 0.000 0.294 222 F C 2.673 178.421 175.800 -0.087 0.000 1.126 222 F CA 3.323 61.315 58.000 -0.014 0.000 1.226 222 F CB -0.256 38.802 39.000 0.097 0.000 0.947 222 F HN 0.480 nan 8.300 nan 0.000 0.509 223 W N 0.360 121.759 121.300 0.165 0.000 2.389 223 W HA -0.196 4.464 4.660 0.001 0.000 0.267 223 W C 1.771 178.218 176.519 -0.120 0.000 1.219 223 W CA 1.220 58.561 57.345 -0.006 0.000 1.189 223 W CB -1.174 28.322 29.460 0.059 0.000 1.129 223 W HN 0.195 nan 8.180 nan 0.000 0.581 224 K N 1.211 121.301 120.400 -0.517 0.000 2.168 224 K HA -0.082 4.238 4.320 0.001 0.000 0.201 224 K C 2.162 178.566 176.600 -0.327 0.000 1.049 224 K CA 1.533 57.571 56.287 -0.415 0.000 0.974 224 K CB -0.789 31.294 32.500 -0.694 0.000 0.792 224 K HN -0.018 nan 8.250 nan 0.000 0.463 225 Q N -0.264 119.305 119.800 -0.386 0.000 1.993 225 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 225 Q C -0.174 175.483 176.000 -0.572 0.000 0.984 225 Q CA 1.675 57.218 55.803 -0.433 0.000 0.837 225 Q CB -0.206 28.253 28.738 -0.466 0.000 0.902 225 Q HN 0.381 nan 8.270 nan 0.000 0.423 226 Y N 1.085 121.055 120.300 -0.551 0.000 2.594 226 Y HA 0.292 4.843 4.550 0.001 0.000 0.342 226 Y C -0.354 175.316 175.900 -0.383 0.000 1.010 226 Y CA -0.813 57.031 58.100 -0.426 0.000 1.270 226 Y CB 0.485 38.654 38.460 -0.484 0.000 1.125 226 Y HN -0.132 nan 8.280 nan 0.000 0.513 227 K N 2.684 122.983 120.400 -0.167 0.000 2.440 227 K HA 0.057 4.377 4.320 0.001 0.000 0.275 227 K C -0.000 176.437 176.600 -0.271 0.000 1.082 227 K CA 0.396 56.593 56.287 -0.150 0.000 1.135 227 K CB -0.085 32.355 32.500 -0.100 0.000 0.864 227 K HN 0.720 nan 8.250 nan 0.000 0.479 228 S N 2.434 117.986 115.700 -0.246 0.000 2.656 228 S HA 0.628 5.098 4.470 0.001 0.000 0.273 228 S C -0.736 173.771 174.600 -0.156 0.000 1.168 228 S CA -1.260 56.673 58.200 -0.445 0.000 0.817 228 S CB 0.741 63.466 63.200 -0.792 0.000 1.146 228 S HN 0.489 nan 8.310 nan 0.000 0.475 229 I N 0.007 120.467 120.570 -0.183 0.000 2.362 229 I HA 0.631 4.802 4.170 0.001 0.000 0.289 229 I C -1.118 174.975 176.117 -0.040 0.000 0.994 229 I CA -0.967 60.266 61.300 -0.111 0.000 1.158 229 I CB 1.451 39.361 38.000 -0.148 0.000 1.315 229 I HN 0.792 nan 8.210 nan 0.000 0.451 230 L N 8.909 130.121 121.223 -0.019 0.000 2.280 230 L HA 0.642 4.982 4.340 0.001 0.000 0.287 230 L C -0.920 176.003 176.870 0.088 0.000 1.023 230 L CA -0.585 54.287 54.840 0.053 0.000 0.819 230 L CB 1.335 43.442 42.059 0.080 0.000 1.212 230 L HN 0.835 nan 8.230 nan 0.000 0.420 231 I N 3.249 123.923 120.570 0.173 0.000 2.730 231 I HA 0.493 4.663 4.170 0.001 0.000 0.298 231 I C -1.225 175.068 176.117 0.294 0.000 1.089 231 I CA -0.206 61.259 61.300 0.275 0.000 1.041 231 I CB 2.631 40.732 38.000 0.167 0.000 1.235 231 I HN 0.587 nan 8.210 nan 0.000 0.423 232 T N 3.612 118.310 114.554 0.240 0.000 2.888 232 T HA 0.509 4.859 4.350 0.001 0.000 0.284 232 T C 0.390 175.119 174.700 0.048 0.000 1.017 232 T CA 0.049 62.219 62.100 0.116 0.000 1.022 232 T CB 1.296 70.139 68.868 -0.042 0.000 1.013 232 T HN 0.929 nan 8.240 nan 0.000 0.465 233 S N 2.813 118.575 115.700 0.104 0.000 2.401 233 S HA 0.697 5.168 4.470 0.001 0.000 0.249 233 S C 0.246 174.855 174.600 0.015 0.000 1.237 233 S CA -0.172 58.079 58.200 0.084 0.000 1.000 233 S CB 0.028 63.310 63.200 0.136 0.000 1.013 233 S HN 1.291 nan 8.310 nan 0.000 0.494 234 A N -0.497 122.335 122.820 0.020 0.000 2.876 234 A HA 0.699 5.019 4.320 0.001 0.000 0.309 234 A C 0.653 178.273 177.584 0.060 0.000 1.168 234 A CA -0.061 51.989 52.037 0.022 0.000 0.762 234 A CB -0.269 18.722 19.000 -0.014 0.000 1.262 234 A HN 2.348 nan 8.150 nan 0.000 0.435 235 G N 1.096 109.959 108.800 0.104 0.000 2.509 235 G HA2 -0.183 3.778 3.960 0.001 0.000 0.256 235 G HA3 -0.183 3.778 3.960 0.001 0.000 0.256 235 G C 0.382 175.354 174.900 0.119 0.000 1.152 235 G CA 0.318 45.517 45.100 0.165 0.000 0.951 235 G HN 1.489 nan 8.290 nan 0.000 0.559 236 Q N 3.009 122.891 119.800 0.136 0.000 2.262 236 Q HA 0.356 4.697 4.340 0.001 0.000 0.298 236 Q C -1.808 174.166 176.000 -0.043 0.000 1.083 236 Q CA -0.229 55.605 55.803 0.052 0.000 0.962 236 Q CB 0.526 29.340 28.738 0.127 0.000 1.104 236 Q HN 0.518 nan 8.270 nan 0.000 0.376 237 P HA 0.030 nan 4.420 nan 0.000 0.276 237 P C -1.075 176.092 177.300 -0.221 0.000 1.243 237 P CA -0.389 62.556 63.100 -0.259 0.000 0.768 237 P CB 0.723 32.000 31.700 -0.706 0.000 0.856 238 D N 3.263 123.583 120.400 -0.133 0.000 2.352 238 D HA -0.024 4.616 4.640 0.001 0.000 0.238 238 D C 0.866 177.096 176.300 -0.116 0.000 1.286 238 D CA -0.329 53.614 54.000 -0.096 0.000 0.923 238 D CB 0.463 41.229 40.800 -0.057 0.000 1.146 238 D HN 0.142 nan 8.370 nan 0.000 0.471 239 R N -0.935 119.516 120.500 -0.082 0.000 2.328 239 R HA 0.286 4.627 4.340 0.001 0.000 0.200 239 R C 0.483 176.752 176.300 -0.052 0.000 0.983 239 R CA 0.832 56.886 56.100 -0.075 0.000 1.062 239 R CB -0.225 30.041 30.300 -0.055 0.000 0.956 239 R HN 0.541 nan 8.270 nan 0.000 0.479 240 A N -2.975 119.824 122.820 -0.036 0.000 2.654 240 A HA 0.100 4.421 4.320 0.001 0.000 0.203 240 A C 1.118 178.733 177.584 0.050 0.000 1.306 240 A CA -0.258 51.781 52.037 0.003 0.000 1.041 240 A CB 0.004 18.994 19.000 -0.017 0.000 1.217 240 A HN 0.167 nan 8.150 nan 0.000 0.510 241 T N -0.091 114.489 114.554 0.044 0.000 3.055 241 T HA -0.010 4.340 4.350 0.001 0.000 0.265 241 T C 1.915 176.728 174.700 0.188 0.000 1.111 241 T CA 1.491 63.670 62.100 0.132 0.000 1.118 241 T CB -0.180 68.743 68.868 0.093 0.000 0.909 241 T HN 0.464 nan 8.240 nan 0.000 0.501 242 R N 0.907 121.449 120.500 0.069 0.000 2.089 242 R HA 0.131 4.471 4.340 0.001 0.000 0.222 242 R C 2.596 178.985 176.300 0.148 0.000 1.151 242 R CA 0.943 57.089 56.100 0.077 0.000 0.908 242 R CB -0.187 30.069 30.300 -0.073 0.000 0.813 242 R HN -0.068 nan 8.270 nan 0.000 0.440 243 R N 0.027 120.586 120.500 0.099 0.000 2.196 243 R HA -0.229 4.111 4.340 0.001 0.000 0.259 243 R C 2.139 178.574 176.300 0.224 0.000 1.154 243 R CA 1.674 57.847 56.100 0.121 0.000 0.976 243 R CB -1.089 29.262 30.300 0.084 0.000 0.888 243 R HN 0.249 nan 8.270 nan 0.000 0.453 244 F N 0.872 120.863 119.950 0.068 0.000 2.025 244 F HA -0.248 4.280 4.527 0.001 0.000 0.297 244 F C 2.478 178.343 175.800 0.109 0.000 1.132 244 F CA 1.361 59.421 58.000 0.101 0.000 1.191 244 F CB -1.064 37.995 39.000 0.098 0.000 0.963 244 F HN -0.208 nan 8.300 nan 0.000 0.481 245 V N 1.059 121.014 119.914 0.069 0.000 2.220 245 V HA -0.377 3.743 4.120 0.001 0.000 0.250 245 V C 2.618 178.673 176.094 -0.065 0.000 1.056 245 V CA 2.651 64.903 62.300 -0.080 0.000 1.016 245 V CB -0.730 31.112 31.823 0.031 0.000 0.639 245 V HN 0.376 nan 8.190 nan 0.000 0.446 246 R N -0.593 119.919 120.500 0.020 0.000 2.357 246 R HA -0.125 4.216 4.340 0.001 0.000 0.202 246 R C 2.210 178.515 176.300 0.009 0.000 1.047 246 R CA 1.155 57.255 56.100 -0.001 0.000 1.034 246 R CB -0.144 30.166 30.300 0.018 0.000 0.875 246 R HN 0.436 nan 8.270 nan 0.000 0.473 247 R N -0.397 120.129 120.500 0.043 0.000 2.156 247 R HA 0.113 4.453 4.340 0.001 0.000 0.207 247 R C 1.956 178.272 176.300 0.027 0.000 1.040 247 R CA 0.391 56.556 56.100 0.108 0.000 1.013 247 R CB 0.064 30.519 30.300 0.258 0.000 0.931 247 R HN 0.207 nan 8.270 nan 0.000 0.465 248 L N 0.858 121.999 121.223 -0.137 0.000 1.994 248 L HA -0.201 4.140 4.340 0.001 0.000 0.208 248 L C 2.175 178.912 176.870 -0.222 0.000 1.071 248 L CA 1.604 56.252 54.840 -0.320 0.000 0.745 248 L CB -0.626 41.180 42.059 -0.422 0.000 0.892 248 L HN 0.288 nan 8.230 nan 0.000 0.431 249 N N -0.368 118.234 118.700 -0.163 0.000 2.289 249 N HA -0.219 4.522 4.740 0.001 0.000 0.184 249 N C 1.744 177.201 175.510 -0.088 0.000 1.016 249 N CA 1.350 54.324 53.050 -0.127 0.000 0.872 249 N CB 0.107 38.524 38.487 -0.116 0.000 0.973 249 N HN 0.283 nan 8.380 nan 0.000 0.433 250 E N -0.263 119.901 120.200 -0.060 0.000 2.162 250 E HA 0.050 4.401 4.350 0.001 0.000 0.193 250 E C 0.994 177.582 176.600 -0.020 0.000 0.953 250 E CA 0.389 56.771 56.400 -0.029 0.000 0.849 250 E CB 0.221 29.919 29.700 -0.004 0.000 0.810 250 E HN 0.504 nan 8.360 nan 0.000 0.470 251 E N -0.145 120.048 120.200 -0.010 0.000 2.340 251 E HA -0.001 4.350 4.350 0.001 0.000 0.194 251 E C 1.069 177.637 176.600 -0.052 0.000 0.996 251 E CA 0.186 56.594 56.400 0.013 0.000 0.869 251 E CB 0.542 30.317 29.700 0.125 0.000 0.835 251 E HN 0.048 nan 8.360 nan 0.000 0.493 252 L N 0.405 121.545 121.223 -0.138 0.000 2.766 252 L HA 0.122 4.462 4.340 0.001 0.000 0.242 252 L C -0.194 176.599 176.870 -0.128 0.000 1.136 252 L CA 0.157 54.890 54.840 -0.179 0.000 0.933 252 L CB 0.332 42.194 42.059 -0.328 0.000 1.241 252 L HN -0.140 nan 8.230 nan 0.000 0.522 253 K N 0.287 120.627 120.400 -0.099 0.000 3.689 253 K HA -0.197 4.123 4.320 0.001 0.000 0.276 253 K C -0.709 175.836 176.600 -0.090 0.000 0.932 253 K CA 0.505 56.745 56.287 -0.078 0.000 0.758 253 K CB -2.080 30.387 32.500 -0.054 0.000 1.500 253 K HN 0.114 nan 8.250 nan 0.000 0.448 254 L N 1.136 122.289 121.223 -0.117 0.000 2.341 254 L HA 0.438 4.779 4.340 0.001 0.000 0.278 254 L C -2.110 174.687 176.870 -0.122 0.000 1.005 254 L CA -1.800 52.971 54.840 -0.114 0.000 0.818 254 L CB 1.720 43.687 42.059 -0.152 0.000 1.259 254 L HN 0.014 nan 8.230 nan 0.000 0.418 255 P HA 0.257 nan 4.420 nan 0.000 0.279 255 P C -1.192 175.935 177.300 -0.289 0.000 1.239 255 P CA -0.379 62.595 63.100 -0.209 0.000 0.789 255 P CB 1.071 32.626 31.700 -0.242 0.000 0.933 256 V N 4.377 124.090 119.914 -0.335 0.000 2.350 256 V HA 0.313 4.433 4.120 0.001 0.000 0.285 256 V C -0.608 175.296 176.094 -0.317 0.000 1.014 256 V CA -0.544 61.582 62.300 -0.291 0.000 0.831 256 V CB -0.163 31.506 31.823 -0.256 0.000 1.000 256 V HN 0.384 nan 8.190 nan 0.000 0.433 257 Y N 4.984 125.257 120.300 -0.045 0.000 2.361 257 Y HA 0.737 5.288 4.550 0.001 0.000 0.332 257 Y C 0.229 176.049 175.900 -0.134 0.000 1.101 257 Y CA -1.025 57.033 58.100 -0.071 0.000 1.137 257 Y CB 1.742 40.131 38.460 -0.118 0.000 1.207 257 Y HN 0.627 nan 8.280 nan 0.000 0.463 258 I N 4.452 125.020 120.570 -0.003 0.000 2.769 258 I HA 0.695 4.866 4.170 0.001 0.000 0.298 258 I C -2.136 173.866 176.117 -0.192 0.000 1.128 258 I CA -1.384 59.840 61.300 -0.126 0.000 1.031 258 I CB 2.298 40.158 38.000 -0.234 0.000 1.235 258 I HN 0.550 nan 8.210 nan 0.000 0.423 259 L N 4.208 125.328 121.223 -0.172 0.000 2.422 259 L HA 0.917 5.257 4.340 0.001 0.000 0.264 259 L C -0.379 176.435 176.870 -0.093 0.000 0.984 259 L CA -0.284 54.421 54.840 -0.225 0.000 0.819 259 L CB 0.893 42.835 42.059 -0.195 0.000 1.330 259 L HN 0.885 nan 8.230 nan 0.000 0.410 260 T N -2.216 112.299 114.554 -0.066 0.000 2.587 260 T HA 0.529 4.879 4.350 0.001 0.000 0.282 260 T C -0.584 174.201 174.700 0.141 0.000 1.018 260 T CA -0.733 61.414 62.100 0.079 0.000 1.120 260 T CB 0.747 69.695 68.868 0.133 0.000 1.538 260 T HN 0.608 nan 8.240 nan 0.000 0.480 261 D N 0.026 120.527 120.400 0.168 0.000 2.358 261 D HA 0.492 5.133 4.640 0.001 0.000 0.244 261 D C 1.518 177.880 176.300 0.103 0.000 1.163 261 D CA 0.204 54.290 54.000 0.144 0.000 0.945 261 D CB 1.433 42.315 40.800 0.138 0.000 1.152 261 D HN 0.715 nan 8.370 nan 0.000 0.451 262 A N 2.137 125.003 122.820 0.076 0.000 1.873 262 A HA -0.194 4.127 4.320 0.001 0.000 0.218 262 A C 0.745 178.094 177.584 -0.392 0.000 1.193 262 A CA 1.680 53.720 52.037 0.005 0.000 0.629 262 A CB -0.771 18.269 19.000 0.066 0.000 0.826 262 A HN 0.762 nan 8.150 nan 0.000 0.447 263 D N -0.528 119.627 120.400 -0.408 0.000 2.307 263 D HA 0.029 4.670 4.640 0.001 0.000 0.234 263 D C -1.995 173.496 176.300 -1.349 0.000 1.308 263 D CA -0.688 52.891 54.000 -0.701 0.000 0.886 263 D CB -0.784 39.865 40.800 -0.252 0.000 1.202 263 D HN 0.087 nan 8.370 nan 0.000 0.479 264 P HA -0.109 nan 4.420 nan 0.000 0.223 264 P C 1.188 178.393 177.300 -0.159 0.000 1.151 264 P CA 0.900 63.562 63.100 -0.730 0.000 0.787 264 P CB -0.200 31.398 31.700 -0.169 0.000 0.788 265 Y N 1.219 121.397 120.300 -0.204 0.000 2.070 265 Y HA -0.187 4.363 4.550 0.001 0.000 0.280 265 Y C 2.511 178.491 175.900 0.133 0.000 1.148 265 Y CA 2.262 60.376 58.100 0.023 0.000 1.125 265 Y CB -1.263 37.203 38.460 0.009 0.000 0.975 265 Y HN -0.086 nan 8.280 nan 0.000 0.492 266 G N -0.569 108.204 108.800 -0.045 0.000 2.442 266 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 266 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 266 G C 1.314 176.414 174.900 0.333 0.000 1.141 266 G CA 0.913 46.045 45.100 0.054 0.000 0.763 266 G HN 0.538 nan 8.290 nan 0.000 0.554 267 W N -0.260 121.214 121.300 0.290 0.000 2.374 267 W HA -0.005 4.655 4.660 0.001 0.000 0.288 267 W C 2.110 178.871 176.519 0.404 0.000 1.218 267 W CA 0.334 57.856 57.345 0.295 0.000 1.245 267 W CB -1.384 28.074 29.460 -0.002 0.000 1.126 267 W HN 0.352 nan 8.180 nan 0.000 0.545 268 Y N 1.339 121.863 120.300 0.373 0.000 2.070 268 Y HA -0.245 4.305 4.550 0.001 0.000 0.279 268 Y C 2.406 178.448 175.900 0.237 0.000 1.134 268 Y CA 1.742 60.019 58.100 0.295 0.000 1.113 268 Y CB -1.018 37.524 38.460 0.136 0.000 0.981 268 Y HN -0.297 nan 8.280 nan 0.000 0.487 269 I N 0.177 120.632 120.570 -0.193 0.000 2.130 269 I HA -0.421 3.749 4.170 0.001 0.000 0.241 269 I C 2.443 178.590 176.117 0.050 0.000 1.023 269 I CA 2.398 63.571 61.300 -0.211 0.000 1.293 269 I CB -1.813 36.169 38.000 -0.031 0.000 1.001 269 I HN 0.369 nan 8.210 nan 0.000 0.407 270 F N 2.231 122.283 119.950 0.171 0.000 2.043 270 F HA -0.295 4.232 4.527 0.001 0.000 0.297 270 F C 2.819 178.692 175.800 0.122 0.000 1.121 270 F CA 2.120 60.301 58.000 0.302 0.000 1.199 270 F CB -0.751 38.613 39.000 0.608 0.000 0.968 270 F HN 0.080 nan 8.300 nan 0.000 0.478 271 S N 0.348 116.370 115.700 0.537 0.000 2.380 271 S HA -0.286 4.185 4.470 0.001 0.000 0.229 271 S C 2.206 176.678 174.600 -0.213 0.000 1.050 271 S CA 1.935 60.164 58.200 0.049 0.000 1.100 271 S CB -1.258 62.149 63.200 0.346 0.000 0.984 271 S HN 0.312 nan 8.310 nan 0.000 0.434 272 V N 0.743 120.505 119.914 -0.255 0.000 2.380 272 V HA -0.177 3.944 4.120 0.001 0.000 0.251 272 V C 1.996 177.915 176.094 -0.290 0.000 1.063 272 V CA 1.734 63.836 62.300 -0.330 0.000 1.055 272 V CB -0.848 30.684 31.823 -0.485 0.000 0.657 272 V HN 0.373 nan 8.190 nan 0.000 0.455 273 F N 1.022 120.818 119.950 -0.256 0.000 2.502 273 F HA -0.034 4.494 4.527 0.001 0.000 0.298 273 F C 1.955 177.580 175.800 -0.291 0.000 1.111 273 F CA 1.006 58.851 58.000 -0.259 0.000 1.445 273 F CB -0.094 38.732 39.000 -0.290 0.000 1.081 273 F HN 0.240 nan 8.300 nan 0.000 0.558 274 R N 0.260 120.668 120.500 -0.153 0.000 3.130 274 R HA 0.400 4.740 4.340 0.001 0.000 0.348 274 R C 0.077 176.183 176.300 -0.324 0.000 1.241 274 R CA 0.278 56.248 56.100 -0.216 0.000 1.141 274 R CB -0.408 29.769 30.300 -0.205 0.000 1.453 274 R HN 0.386 nan 8.270 nan 0.000 0.590 275 I N -4.801 115.612 120.570 -0.261 0.000 2.779 275 I HA 0.321 4.491 4.170 0.001 0.000 0.258 275 I C 0.110 176.127 176.117 -0.168 0.000 0.970 275 I CA -0.258 60.902 61.300 -0.233 0.000 1.766 275 I CB 0.154 37.967 38.000 -0.312 0.000 2.145 275 I HN 0.180 nan 8.210 nan 0.000 0.326 276 G N 2.474 111.168 108.800 -0.176 0.000 2.486 276 G HA2 0.209 4.169 3.960 0.001 0.000 0.220 276 G HA3 0.209 4.169 3.960 0.001 0.000 0.220 276 G C -0.179 174.667 174.900 -0.091 0.000 1.313 276 G CA 0.029 45.046 45.100 -0.138 0.000 1.187 276 G HN 0.645 nan 8.290 nan 0.000 0.599 277 S N 0.405 116.053 115.700 -0.087 0.000 4.625 277 S HA -0.139 4.331 4.470 0.001 0.000 0.424 277 S C 1.218 175.852 174.600 0.056 0.000 0.628 277 S CA 1.198 59.406 58.200 0.013 0.000 1.230 277 S CB -0.697 62.511 63.200 0.014 0.000 2.252 277 S HN 1.958 nan 8.310 nan 0.000 0.323 278 I N 2.848 123.495 120.570 0.128 0.000 7.907 278 I HA -0.212 3.959 4.170 0.001 0.000 0.126 278 I C 0.767 176.898 176.117 0.024 0.000 1.799 278 I CA 1.349 62.701 61.300 0.087 0.000 2.135 278 I CB -2.037 36.007 38.000 0.074 0.000 3.645 278 I HN 0.925 nan 8.210 nan 0.000 0.198 286 R N 1.005 121.488 120.500 -0.027 0.000 2.893 286 R HA 0.301 4.641 4.340 0.001 0.000 0.317 286 R C -0.257 176.028 176.300 -0.024 0.000 1.239 286 R CA 0.086 56.169 56.100 -0.028 0.000 1.128 286 R CB -0.242 30.044 30.300 -0.022 0.000 1.377 286 R HN 0.113 nan 8.270 nan 0.000 0.583 287 L N 1.099 122.307 121.223 -0.025 0.000 2.825 287 L HA 0.466 4.807 4.340 0.001 0.000 0.236 287 L C -0.212 176.646 176.870 -0.021 0.000 1.301 287 L CA -0.295 54.536 54.840 -0.015 0.000 0.977 287 L CB 1.233 43.289 42.059 -0.006 0.000 1.300 287 L HN 0.122 nan 8.230 nan 0.000 0.486 288 A N -0.535 122.266 122.820 -0.032 0.000 2.549 288 A HA 0.704 5.024 4.320 0.001 0.000 0.297 288 A C -0.276 177.288 177.584 -0.033 0.000 1.061 288 A CA -0.526 51.492 52.037 -0.031 0.000 0.690 288 A CB 1.565 20.522 19.000 -0.073 0.000 1.287 288 A HN 0.133 nan 8.150 nan 0.000 0.402 289 T N 2.798 117.345 114.554 -0.010 0.000 2.729 289 T HA 0.599 4.949 4.350 0.001 0.000 0.296 289 T C -2.182 172.478 174.700 -0.066 0.000 0.928 289 T CA -1.420 60.659 62.100 -0.035 0.000 1.045 289 T CB 0.388 69.232 68.868 -0.040 0.000 0.902 289 T HN 0.457 nan 8.240 nan 0.000 0.500 290 P HA 0.335 nan 4.420 nan 0.000 0.281 290 P C -0.143 177.141 177.300 -0.027 0.000 1.281 290 P CA 0.033 63.103 63.100 -0.049 0.000 0.811 290 P CB 0.587 32.266 31.700 -0.034 0.000 1.154 291 D N -3.107 117.307 120.400 0.023 0.000 3.059 291 D HA -0.207 4.433 4.640 0.001 0.000 0.220 291 D C -0.142 176.156 176.300 -0.004 0.000 1.169 291 D CA 1.259 55.280 54.000 0.035 0.000 0.902 291 D CB -2.030 38.780 40.800 0.016 0.000 1.116 291 D HN 0.555 nan 8.370 nan 0.000 0.417 292 A N -0.313 122.471 122.820 -0.059 0.000 2.364 292 A HA 0.475 4.795 4.320 0.001 0.000 0.258 292 A C 0.648 178.237 177.584 0.008 0.000 1.131 292 A CA 0.345 52.295 52.037 -0.144 0.000 0.800 292 A CB 0.484 19.273 19.000 -0.351 0.000 1.086 292 A HN 0.244 nan 8.150 nan 0.000 0.508 293 K N -0.358 120.066 120.400 0.040 0.000 2.443 293 K HA 0.362 4.682 4.320 0.001 0.000 0.252 293 K C -1.754 175.130 176.600 0.473 0.000 0.933 293 K CA -0.069 56.405 56.287 0.310 0.000 0.792 293 K CB 1.865 34.582 32.500 0.361 0.000 1.185 293 K HN 0.574 nan 8.250 nan 0.000 0.425 294 F N 3.639 123.901 119.950 0.521 0.000 2.411 294 F HA 0.242 4.769 4.527 0.001 0.000 0.350 294 F C 0.721 176.692 175.800 0.284 0.000 1.114 294 F CA -0.408 57.886 58.000 0.491 0.000 1.135 294 F CB 0.654 39.934 39.000 0.467 0.000 1.120 294 F HN 0.417 nan 8.300 nan 0.000 0.495 295 L N 5.703 126.915 121.223 -0.019 0.000 2.959 295 L HA 0.414 4.754 4.340 0.001 0.000 0.259 295 L C 0.219 177.084 176.870 -0.009 0.000 1.185 295 L CA 0.595 55.440 54.840 0.008 0.000 0.998 295 L CB -0.450 41.504 42.059 -0.176 0.000 1.337 295 L HN 0.939 nan 8.230 nan 0.000 0.555 296 G N -0.013 108.890 108.800 0.172 0.000 2.619 296 G HA2 -0.150 3.810 3.960 0.001 0.000 0.686 296 G HA3 -0.150 3.810 3.960 0.001 0.000 0.686 296 G C -0.807 174.176 174.900 0.139 0.000 1.256 296 G CA -0.654 44.626 45.100 0.300 0.000 0.826 296 G HN -0.146 nan 8.290 nan 0.000 0.619 297 V N 1.250 121.345 119.914 0.301 0.000 2.439 297 V HA 0.518 4.639 4.120 0.001 0.000 0.271 297 V C 1.318 177.688 176.094 0.460 0.000 1.040 297 V CA 0.509 63.052 62.300 0.405 0.000 1.002 297 V CB 0.858 32.879 31.823 0.331 0.000 1.000 297 V HN 1.489 nan 8.190 nan 0.000 0.477 298 S N 6.376 122.322 115.700 0.409 0.000 2.584 298 S HA 0.297 4.767 4.470 0.001 0.000 0.273 298 S C 1.267 176.023 174.600 0.260 0.000 1.311 298 S CA -0.694 57.688 58.200 0.304 0.000 1.034 298 S CB 1.007 64.335 63.200 0.212 0.000 0.939 298 S HN 0.539 nan 8.310 nan 0.000 0.513 299 M N 3.866 123.587 119.600 0.202 0.000 2.110 299 M HA -0.071 4.410 4.480 0.001 0.000 0.257 299 M C 2.388 178.821 176.300 0.221 0.000 1.071 299 M CA 2.417 57.816 55.300 0.166 0.000 1.096 299 M CB -2.354 30.267 32.600 0.036 0.000 1.300 299 M HN 0.957 nan 8.290 nan 0.000 0.411 300 G N -0.200 108.683 108.800 0.138 0.000 2.450 300 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 300 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 300 G C 1.242 176.227 174.900 0.141 0.000 1.130 300 G CA 1.041 46.222 45.100 0.135 0.000 0.760 300 G HN 0.409 nan 8.290 nan 0.000 0.557 301 D N 0.800 121.292 120.400 0.154 0.000 2.170 301 D HA -0.160 4.480 4.640 0.001 0.000 0.193 301 D C 2.342 178.754 176.300 0.187 0.000 1.004 301 D CA 1.202 55.300 54.000 0.164 0.000 0.860 301 D CB -0.101 40.872 40.800 0.288 0.000 0.931 301 D HN 0.536 nan 8.370 nan 0.000 0.448 302 I N -2.769 117.979 120.570 0.296 0.000 3.941 302 I HA 0.091 4.261 4.170 0.001 0.000 0.321 302 I C 1.176 177.337 176.117 0.072 0.000 1.284 302 I CA 0.142 61.582 61.300 0.232 0.000 1.226 302 I CB 0.143 38.357 38.000 0.357 0.000 1.045 302 I HN -0.149 nan 8.210 nan 0.000 0.420 303 F N 0.652 120.628 119.950 0.042 0.000 2.856 303 F HA 0.503 5.030 4.527 0.001 0.000 0.338 303 F C 1.461 177.265 175.800 0.007 0.000 1.005 303 F CA 0.235 58.252 58.000 0.029 0.000 1.155 303 F CB 0.628 39.653 39.000 0.041 0.000 1.010 303 F HN 0.075 nan 8.300 nan 0.000 0.587 304 G N 1.604 110.512 108.800 0.180 0.000 2.725 304 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 304 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 304 G C -1.212 173.726 174.900 0.063 0.000 1.357 304 G CA -0.603 44.540 45.100 0.072 0.000 0.866 304 G HN 0.194 nan 8.290 nan 0.000 0.548 305 N N -1.426 117.290 118.700 0.027 0.000 2.647 305 N HA 0.534 5.274 4.740 0.001 0.000 0.266 305 N C 0.818 176.335 175.510 0.012 0.000 1.373 305 N CA -0.104 52.956 53.050 0.018 0.000 0.807 305 N CB 1.601 40.090 38.487 0.002 0.000 1.513 305 N HN 0.469 nan 8.380 nan 0.000 0.505 306 S N 0.213 115.919 115.700 0.010 0.000 2.474 306 S HA -0.120 4.350 4.470 0.001 0.000 0.235 306 S C 1.765 176.365 174.600 0.001 0.000 0.997 306 S CA 0.982 59.185 58.200 0.006 0.000 0.949 306 S CB -0.088 63.115 63.200 0.005 0.000 0.766 306 S HN 0.574 nan 8.310 nan 0.000 0.517 307 R N 0.856 121.355 120.500 -0.001 0.000 2.062 307 R HA 0.172 4.512 4.340 0.001 0.000 0.226 307 R C -0.178 176.118 176.300 -0.008 0.000 1.125 307 R CA 0.870 56.967 56.100 -0.004 0.000 0.966 307 R CB -0.043 30.253 30.300 -0.006 0.000 0.861 307 R HN -0.068 nan 8.270 nan 0.000 0.433 308 K N 1.202 121.595 120.400 -0.012 0.000 2.545 308 K HA 0.259 4.580 4.320 0.001 0.000 0.252 308 K C -1.545 175.031 176.600 -0.039 0.000 0.948 308 K CA -0.902 55.370 56.287 -0.026 0.000 0.827 308 K CB 1.983 34.462 32.500 -0.034 0.000 1.128 308 K HN -0.026 nan 8.250 nan 0.000 0.429 309 K N 3.842 124.218 120.400 -0.039 0.000 2.578 309 K HA -0.035 4.286 4.320 0.001 0.000 0.279 309 K C -2.068 174.480 176.600 -0.087 0.000 0.983 309 K CA -0.254 56.008 56.287 -0.041 0.000 1.078 309 K CB 0.207 32.696 32.500 -0.018 0.000 0.852 309 K HN 0.344 nan 8.250 nan 0.000 0.490 310 P HA 0.049 nan 4.420 nan 0.000 0.286 310 P C -0.413 176.911 177.300 0.039 0.000 1.261 310 P CA -0.072 63.007 63.100 -0.036 0.000 0.821 310 P CB 0.545 32.240 31.700 -0.008 0.000 1.013 311 Y N 0.396 120.682 120.300 -0.024 0.000 2.482 311 Y HA 0.111 4.661 4.550 0.001 0.000 0.270 311 Y C 0.902 176.739 175.900 -0.105 0.000 1.152 311 Y CA -0.389 57.665 58.100 -0.076 0.000 1.292 311 Y CB 0.677 39.100 38.460 -0.062 0.000 1.070 311 Y HN 0.107 nan 8.280 nan 0.000 0.528 312 L N 0.396 121.658 121.223 0.065 0.000 2.325 312 L HA 0.308 4.649 4.340 0.001 0.000 0.278 312 L C 0.062 176.875 176.870 -0.095 0.000 1.023 312 L CA -0.231 54.586 54.840 -0.040 0.000 0.811 312 L CB 1.717 43.733 42.059 -0.072 0.000 1.249 312 L HN -0.101 nan 8.230 nan 0.000 0.431 313 S N 2.247 117.869 115.700 -0.131 0.000 2.565 313 S HA 0.189 4.659 4.470 0.001 0.000 0.274 313 S C 0.994 175.498 174.600 -0.159 0.000 1.309 313 S CA -0.616 57.505 58.200 -0.132 0.000 1.043 313 S CB 1.280 64.398 63.200 -0.135 0.000 0.939 313 S HN 0.531 nan 8.310 nan 0.000 0.504 314 E N 1.653 121.772 120.200 -0.135 0.000 2.209 314 E HA -0.152 4.199 4.350 0.001 0.000 0.196 314 E C 2.065 178.581 176.600 -0.139 0.000 0.993 314 E CA 1.177 57.493 56.400 -0.141 0.000 0.819 314 E CB -0.235 29.404 29.700 -0.102 0.000 0.745 314 E HN 0.750 nan 8.360 nan 0.000 0.477 315 A N 1.481 124.220 122.820 -0.135 0.000 1.845 315 A HA -0.263 4.057 4.320 0.001 0.000 0.215 315 A C 1.969 179.436 177.584 -0.195 0.000 1.195 315 A CA 1.779 53.737 52.037 -0.131 0.000 0.616 315 A CB -0.526 18.406 19.000 -0.114 0.000 0.832 315 A HN 0.311 nan 8.150 nan 0.000 0.443 316 E N -0.442 119.577 120.200 -0.301 0.000 2.150 316 E HA -0.193 4.157 4.350 0.001 0.000 0.193 316 E C 2.204 178.504 176.600 -0.500 0.000 0.985 316 E CA 0.804 56.841 56.400 -0.604 0.000 0.814 316 E CB -0.391 28.857 29.700 -0.754 0.000 0.752 316 E HN 0.578 nan 8.360 nan 0.000 0.466 317 R N 1.871 122.193 120.500 -0.296 0.000 2.112 317 R HA -0.205 4.135 4.340 0.001 0.000 0.242 317 R C 2.337 178.581 176.300 -0.094 0.000 1.137 317 R CA 1.937 57.918 56.100 -0.198 0.000 0.944 317 R CB -0.185 29.968 30.300 -0.244 0.000 0.857 317 R HN 0.050 nan 8.270 nan 0.000 0.435 318 K N 0.192 120.542 120.400 -0.083 0.000 2.152 318 K HA -0.160 4.160 4.320 0.001 0.000 0.206 318 K C 1.286 177.911 176.600 0.042 0.000 1.048 318 K CA 2.075 58.352 56.287 -0.017 0.000 0.933 318 K CB -0.106 32.381 32.500 -0.022 0.000 0.721 318 K HN 0.589 nan 8.250 nan 0.000 0.447 319 N N -2.157 116.589 118.700 0.077 0.000 2.197 319 N HA -0.027 4.714 4.740 0.001 0.000 0.201 319 N C 0.779 176.501 175.510 0.354 0.000 1.148 319 N CA -0.158 53.001 53.050 0.181 0.000 0.883 319 N CB 0.238 38.841 38.487 0.193 0.000 1.012 319 N HN 0.032 nan 8.380 nan 0.000 0.507 320 Y N 1.704 122.015 120.300 0.018 0.000 2.503 320 Y HA 0.379 4.929 4.550 0.001 0.000 0.278 320 Y C 1.028 176.956 175.900 0.047 0.000 1.111 320 Y CA -1.081 57.037 58.100 0.030 0.000 1.270 320 Y CB 0.281 38.758 38.460 0.029 0.000 1.063 320 Y HN -0.015 nan 8.280 nan 0.000 0.548 321 I N 3.606 124.305 120.570 0.215 0.000 2.471 321 I HA 0.058 4.228 4.170 0.001 0.000 0.286 321 I C 0.219 176.420 176.117 0.139 0.000 1.079 321 I CA -0.295 61.109 61.300 0.173 0.000 1.398 321 I CB 0.476 38.574 38.000 0.164 0.000 1.403 321 I HN 0.006 nan 8.210 nan 0.000 0.530 322 I N 5.539 126.186 120.570 0.128 0.000 2.315 322 I HA 0.327 4.498 4.170 0.001 0.000 0.291 322 I C 0.350 176.533 176.117 0.110 0.000 1.006 322 I CA -0.938 60.421 61.300 0.098 0.000 1.265 322 I CB 1.142 39.186 38.000 0.073 0.000 1.387 322 I HN 0.489 nan 8.210 nan 0.000 0.475 323 K N 5.395 125.850 120.400 0.091 0.000 2.319 323 K HA 0.357 4.678 4.320 0.001 0.000 0.265 323 K C -0.410 176.238 176.600 0.081 0.000 1.000 323 K CA -0.163 56.177 56.287 0.087 0.000 0.943 323 K CB 1.014 33.553 32.500 0.063 0.000 0.950 323 K HN 0.767 nan 8.250 nan 0.000 0.485 324 A N 3.226 126.090 122.820 0.072 0.000 2.350 324 A HA 0.238 4.558 4.320 0.001 0.000 0.293 324 A C -0.247 177.361 177.584 0.039 0.000 1.231 324 A CA -0.538 51.543 52.037 0.073 0.000 0.883 324 A CB -0.107 18.905 19.000 0.021 0.000 1.133 324 A HN 0.670 nan 8.150 nan 0.000 0.533 325 K N 1.319 121.750 120.400 0.052 0.000 2.319 325 K HA 0.155 4.476 4.320 0.001 0.000 0.265 325 K C 0.737 177.356 176.600 0.032 0.000 1.000 325 K CA 0.478 56.786 56.287 0.034 0.000 0.943 325 K CB 0.637 33.157 32.500 0.034 0.000 0.950 325 K HN 0.763 nan 8.250 nan 0.000 0.485 326 D N 1.173 121.583 120.400 0.018 0.000 2.277 326 D HA -0.088 4.553 4.640 0.001 0.000 0.208 326 D C 1.192 177.507 176.300 0.025 0.000 0.962 326 D CA 0.858 54.865 54.000 0.012 0.000 0.865 326 D CB -0.334 40.467 40.800 0.001 0.000 0.939 326 D HN 0.421 nan 8.370 nan 0.000 0.510 327 A N 0.531 123.368 122.820 0.028 0.000 2.178 327 A HA -0.169 4.152 4.320 0.001 0.000 0.218 327 A C 1.654 179.269 177.584 0.052 0.000 1.157 327 A CA 1.422 53.478 52.037 0.033 0.000 0.689 327 A CB -0.307 18.708 19.000 0.025 0.000 0.787 327 A HN 0.063 nan 8.150 nan 0.000 0.465 328 D N -0.082 120.361 120.400 0.073 0.000 2.197 328 D HA 0.010 4.651 4.640 0.001 0.000 0.212 328 D C 1.765 178.162 176.300 0.163 0.000 0.963 328 D CA 0.837 54.911 54.000 0.123 0.000 0.864 328 D CB -0.252 40.651 40.800 0.172 0.000 1.009 328 D HN 0.495 nan 8.370 nan 0.000 0.479 329 I N 0.952 121.595 120.570 0.121 0.000 2.800 329 I HA -0.239 3.931 4.170 0.001 0.000 0.266 329 I C 2.137 178.306 176.117 0.086 0.000 1.249 329 I CA 0.630 61.989 61.300 0.099 0.000 1.458 329 I CB -0.095 37.900 38.000 -0.009 0.000 1.093 329 I HN -0.103 nan 8.210 nan 0.000 0.466 330 K N 1.586 122.027 120.400 0.070 0.000 1.965 330 K HA -0.105 4.216 4.320 0.001 0.000 0.214 330 K C 2.176 178.813 176.600 0.061 0.000 1.042 330 K CA 1.449 57.765 56.287 0.049 0.000 0.950 330 K CB -0.332 32.191 32.500 0.038 0.000 0.733 330 K HN -0.033 nan 8.250 nan 0.000 0.441 331 R N -0.114 120.431 120.500 0.075 0.000 2.159 331 R HA -0.284 4.056 4.340 0.001 0.000 0.249 331 R C 2.166 178.513 176.300 0.078 0.000 1.136 331 R CA 1.961 58.105 56.100 0.074 0.000 0.951 331 R CB -0.800 29.556 30.300 0.093 0.000 0.876 331 R HN 0.402 nan 8.270 nan 0.000 0.440 332 A N 0.906 123.832 122.820 0.177 0.000 1.884 332 A HA -0.240 4.080 4.320 0.001 0.000 0.219 332 A C 1.907 179.519 177.584 0.047 0.000 1.197 332 A CA 1.856 54.034 52.037 0.236 0.000 0.637 332 A CB -0.611 18.673 19.000 0.474 0.000 0.827 332 A HN 0.461 nan 8.150 nan 0.000 0.450 333 E N -0.800 119.420 120.200 0.033 0.000 2.338 333 E HA -0.152 4.199 4.350 0.001 0.000 0.197 333 E C 1.919 178.469 176.600 -0.085 0.000 1.007 333 E CA 0.786 57.168 56.400 -0.030 0.000 0.849 333 E CB -0.055 29.638 29.700 -0.011 0.000 0.774 333 E HN 0.737 nan 8.360 nan 0.000 0.506 334 E N 0.326 120.465 120.200 -0.101 0.000 2.051 334 E HA -0.127 4.223 4.350 0.001 0.000 0.189 334 E C 2.291 178.615 176.600 -0.461 0.000 0.979 334 E CA 0.858 57.162 56.400 -0.159 0.000 0.803 334 E CB 0.046 29.703 29.700 -0.071 0.000 0.761 334 E HN 0.348 nan 8.360 nan 0.000 0.451 335 I N 0.027 120.228 120.570 -0.616 0.000 2.233 335 I HA -0.163 4.008 4.170 0.001 0.000 0.243 335 I C 2.414 178.201 176.117 -0.550 0.000 1.093 335 I CA 1.021 61.683 61.300 -1.063 0.000 1.380 335 I CB -0.692 37.017 38.000 -0.484 0.000 1.067 335 I HN -0.070 nan 8.210 nan 0.000 0.413 336 K N 1.705 121.903 120.400 -0.337 0.000 2.521 336 K HA -0.241 4.079 4.320 0.001 0.000 0.198 336 K C 1.620 178.101 176.600 -0.198 0.000 1.046 336 K CA 1.484 57.615 56.287 -0.260 0.000 0.931 336 K CB -0.362 32.026 32.500 -0.187 0.000 0.764 336 K HN 0.515 nan 8.250 nan 0.000 0.487 337 N N -0.566 117.991 118.700 -0.237 0.000 2.348 337 N HA -0.018 4.722 4.740 0.001 0.000 0.183 337 N C -0.513 174.931 175.510 -0.110 0.000 1.094 337 N CA -0.253 52.711 53.050 -0.143 0.000 0.885 337 N CB 0.353 38.783 38.487 -0.095 0.000 1.065 337 N HN 0.158 nan 8.380 nan 0.000 0.472 338 Y N 1.937 122.021 120.300 -0.360 0.000 2.805 338 Y HA -0.131 4.420 4.550 0.001 0.000 0.331 338 Y C 1.605 177.069 175.900 -0.727 0.000 1.241 338 Y CA -0.447 57.233 58.100 -0.699 0.000 1.546 338 Y CB 0.681 38.322 38.460 -1.365 0.000 1.248 338 Y HN 0.158 nan 8.280 nan 0.000 0.559 339 E N 4.594 124.561 120.200 -0.388 0.000 2.448 339 E HA -0.195 4.155 4.350 0.001 0.000 0.203 339 E C 0.780 177.310 176.600 -0.118 0.000 1.046 339 E CA 1.474 57.758 56.400 -0.192 0.000 0.871 339 E CB -0.087 29.570 29.700 -0.072 0.000 0.790 339 E HN 0.692 nan 8.360 nan 0.000 0.545 340 W N -2.016 119.234 121.300 -0.083 0.000 2.818 340 W HA 0.303 4.964 4.660 0.001 0.000 0.403 340 W C -0.163 176.242 176.519 -0.191 0.000 0.991 340 W CA -0.552 56.717 57.345 -0.127 0.000 1.925 340 W CB -0.250 29.109 29.460 -0.170 0.000 1.166 340 W HN -0.067 nan 8.180 nan 0.000 0.605 341 F N 1.458 121.277 119.950 -0.217 0.000 2.619 341 F HA 0.265 4.792 4.527 0.001 0.000 0.281 341 F C 2.343 178.054 175.800 -0.149 0.000 1.065 341 F CA -0.159 57.664 58.000 -0.295 0.000 1.304 341 F CB -0.588 38.065 39.000 -0.578 0.000 1.059 341 F HN -0.273 nan 8.300 nan 0.000 0.648 342 K N 0.397 120.816 120.400 0.031 0.000 2.160 342 K HA -0.184 4.136 4.320 0.001 0.000 0.206 342 K C 1.818 178.447 176.600 0.048 0.000 1.047 342 K CA 2.173 58.464 56.287 0.006 0.000 0.930 342 K CB -0.154 32.327 32.500 -0.031 0.000 0.720 342 K HN 0.360 nan 8.250 nan 0.000 0.450 343 T N -0.384 114.222 114.554 0.086 0.000 2.708 343 T HA -0.093 4.258 4.350 0.001 0.000 0.266 343 T C 0.980 175.744 174.700 0.106 0.000 1.037 343 T CA 0.982 63.141 62.100 0.098 0.000 1.146 343 T CB -0.016 68.929 68.868 0.128 0.000 0.865 343 T HN -0.059 nan 8.240 nan 0.000 0.435 344 K N 1.031 121.528 120.400 0.162 0.000 2.240 344 K HA 0.744 5.065 4.320 0.001 0.000 0.237 344 K C 0.445 177.102 176.600 0.095 0.000 1.027 344 K CA -0.828 55.549 56.287 0.151 0.000 0.937 344 K CB 0.231 32.886 32.500 0.259 0.000 1.171 344 K HN 0.148 nan 8.250 nan 0.000 0.479 345 A N 0.344 123.188 122.820 0.039 0.000 2.840 345 A HA 0.060 4.381 4.320 0.001 0.000 0.269 345 A C 0.879 178.440 177.584 -0.039 0.000 1.439 345 A CA -0.190 51.842 52.037 -0.009 0.000 1.083 345 A CB -1.248 17.727 19.000 -0.041 0.000 1.019 345 A HN 0.797 nan 8.150 nan 0.000 0.607 346 W N -0.529 120.675 121.300 -0.161 0.000 2.467 346 W HA -0.151 4.510 4.660 0.001 0.000 0.275 346 W C 2.200 178.487 176.519 -0.387 0.000 1.239 346 W CA 1.493 58.662 57.345 -0.294 0.000 1.266 346 W CB 0.239 29.549 29.460 -0.250 0.000 1.112 346 W HN 0.607 nan 8.180 nan 0.000 0.576 347 Q N 0.927 120.738 119.800 0.019 0.000 1.985 347 Q HA -0.334 4.007 4.340 0.001 0.000 0.207 347 Q C 1.992 177.924 176.000 -0.114 0.000 0.996 347 Q CA 2.609 58.360 55.803 -0.086 0.000 0.851 347 Q CB -0.542 28.165 28.738 -0.052 0.000 0.921 347 Q HN 0.221 nan 8.270 nan 0.000 0.418 348 E N 0.624 120.769 120.200 -0.091 0.000 2.170 348 E HA -0.312 4.038 4.350 0.001 0.000 0.229 348 E C 1.538 178.065 176.600 -0.121 0.000 1.074 348 E CA 2.251 58.593 56.400 -0.098 0.000 0.930 348 E CB -0.437 29.204 29.700 -0.099 0.000 0.806 348 E HN 0.491 nan 8.360 nan 0.000 0.478 349 E N -0.677 119.418 120.200 -0.175 0.000 2.516 349 E HA -0.093 4.258 4.350 0.001 0.000 0.199 349 E C 1.595 178.065 176.600 -0.216 0.000 1.069 349 E CA 0.261 56.550 56.400 -0.187 0.000 0.876 349 E CB 0.065 29.599 29.700 -0.277 0.000 0.843 349 E HN 0.371 nan 8.360 nan 0.000 0.530 350 I N 1.825 122.229 120.570 -0.277 0.000 2.201 350 I HA -0.244 3.926 4.170 0.001 0.000 0.233 350 I C 1.866 177.974 176.117 -0.015 0.000 1.067 350 I CA 0.951 62.056 61.300 -0.324 0.000 1.354 350 I CB -1.391 36.362 38.000 -0.412 0.000 1.108 350 I HN 0.160 nan 8.210 nan 0.000 0.411 351 N N 1.380 120.054 118.700 -0.043 0.000 2.289 351 N HA -0.184 4.556 4.740 0.001 0.000 0.184 351 N C 1.618 177.127 175.510 -0.000 0.000 1.016 351 N CA 1.847 54.892 53.050 -0.008 0.000 0.872 351 N CB -1.667 36.794 38.487 -0.042 0.000 0.973 351 N HN 0.498 nan 8.380 nan 0.000 0.433 352 T N -1.920 112.629 114.554 -0.009 0.000 2.721 352 T HA -0.263 4.088 4.350 0.001 0.000 0.268 352 T C 1.626 176.328 174.700 0.004 0.000 1.038 352 T CA 1.104 63.184 62.100 -0.032 0.000 1.145 352 T CB -0.839 67.999 68.868 -0.050 0.000 0.858 352 T HN 0.334 nan 8.240 nan 0.000 0.459 353 F N 1.789 121.719 119.950 -0.033 0.000 2.118 353 F HA 0.269 4.797 4.527 0.001 0.000 0.293 353 F C 2.018 177.835 175.800 0.028 0.000 1.102 353 F CA 0.551 58.571 58.000 0.033 0.000 1.247 353 F CB -0.334 38.806 39.000 0.233 0.000 1.017 353 F HN 0.002 nan 8.300 nan 0.000 0.475 354 L N 0.345 121.494 121.223 -0.123 0.000 2.468 354 L HA -0.262 4.078 4.340 0.001 0.000 0.225 354 L C 2.134 178.861 176.870 -0.238 0.000 1.139 354 L CA 1.097 55.796 54.840 -0.237 0.000 0.792 354 L CB -0.486 41.540 42.059 -0.055 0.000 0.916 354 L HN 0.466 nan 8.230 nan 0.000 0.446 355 Q N -1.003 118.677 119.800 -0.200 0.000 2.422 355 Q HA 0.076 4.417 4.340 0.001 0.000 0.255 355 Q C 1.666 177.577 176.000 -0.148 0.000 0.864 355 Q CA 0.309 56.027 55.803 -0.141 0.000 0.968 355 Q CB 0.749 29.430 28.738 -0.095 0.000 1.130 355 Q HN 0.429 nan 8.270 nan 0.000 0.556 356 R N 0.792 121.181 120.500 -0.184 0.000 2.397 356 R HA 0.178 4.519 4.340 0.001 0.000 0.241 356 R C -0.365 175.865 176.300 -0.116 0.000 0.914 356 R CA -0.130 55.886 56.100 -0.141 0.000 1.071 356 R CB 0.459 30.606 30.300 -0.255 0.000 1.116 356 R HN 0.056 nan 8.270 nan 0.000 0.524 357 K N 1.415 121.652 120.400 -0.272 0.000 4.789 357 K HA -0.208 4.112 4.320 0.001 0.000 0.290 357 K C -0.707 175.872 176.600 -0.035 0.000 0.798 357 K CA 0.731 56.844 56.287 -0.288 0.000 0.860 357 K CB -0.938 31.458 32.500 -0.175 0.000 1.852 357 K HN 0.385 nan 8.250 nan 0.000 0.413 358 A N 1.973 124.868 122.820 0.125 0.000 2.583 358 A HA 0.591 4.912 4.320 0.001 0.000 0.298 358 A C -1.223 176.609 177.584 0.414 0.000 1.055 358 A CA -1.104 51.103 52.037 0.284 0.000 0.714 358 A CB 1.334 20.524 19.000 0.317 0.000 1.277 358 A HN 0.412 nan 8.150 nan 0.000 0.406 359 K N 0.535 121.116 120.400 0.300 0.000 2.536 359 K HA 0.870 5.190 4.320 0.001 0.000 0.269 359 K C -1.260 175.448 176.600 0.179 0.000 0.965 359 K CA -0.996 55.417 56.287 0.211 0.000 0.860 359 K CB 1.795 34.361 32.500 0.110 0.000 1.423 359 K HN 0.962 nan 8.250 nan 0.000 0.438 360 L N -2.385 118.932 121.223 0.157 0.000 2.376 360 L HA 0.581 4.921 4.340 0.001 0.000 0.258 360 L C -0.754 176.184 176.870 0.113 0.000 1.013 360 L CA -0.969 53.958 54.840 0.145 0.000 0.822 360 L CB 1.117 43.288 42.059 0.186 0.000 1.388 360 L HN 0.712 nan 8.230 nan 0.000 0.413 361 E N 0.705 120.959 120.200 0.089 0.000 2.313 361 E HA 0.397 4.747 4.350 0.001 0.000 0.272 361 E C 0.636 177.286 176.600 0.082 0.000 1.038 361 E CA -0.482 55.961 56.400 0.072 0.000 0.863 361 E CB 1.995 31.716 29.700 0.036 0.000 1.060 361 E HN 0.634 nan 8.360 nan 0.000 0.402 362 I N 1.496 122.119 120.570 0.087 0.000 2.361 362 I HA -0.267 3.903 4.170 0.001 0.000 0.251 362 I C 1.988 178.139 176.117 0.057 0.000 1.133 362 I CA 0.974 62.327 61.300 0.089 0.000 1.413 362 I CB -0.446 37.606 38.000 0.087 0.000 1.073 362 I HN 0.506 nan 8.210 nan 0.000 0.424 363 E N 1.742 121.965 120.200 0.039 0.000 2.049 363 E HA -0.310 4.041 4.350 0.001 0.000 0.198 363 E C 2.430 179.030 176.600 0.001 0.000 1.007 363 E CA 1.680 58.087 56.400 0.012 0.000 0.809 363 E CB -0.482 29.216 29.700 -0.004 0.000 0.749 363 E HN 0.571 nan 8.360 nan 0.000 0.450 364 A N 2.233 125.050 122.820 -0.004 0.000 1.882 364 A HA -0.295 4.025 4.320 0.001 0.000 0.220 364 A C 2.283 179.935 177.584 0.114 0.000 1.253 364 A CA 2.461 54.499 52.037 0.000 0.000 0.664 364 A CB -0.683 18.366 19.000 0.082 0.000 0.838 364 A HN 0.166 nan 8.150 nan 0.000 0.460 365 M N -0.913 118.752 119.600 0.108 0.000 2.082 365 M HA -0.229 4.252 4.480 0.001 0.000 0.258 365 M C 2.538 178.823 176.300 -0.024 0.000 1.071 365 M CA 2.100 57.437 55.300 0.061 0.000 1.103 365 M CB -1.502 31.096 32.600 -0.003 0.000 1.307 365 M HN 0.541 nan 8.290 nan 0.000 0.409 366 A N -0.116 122.673 122.820 -0.052 0.000 1.972 366 A HA -0.135 4.185 4.320 0.001 0.000 0.219 366 A C 2.163 179.740 177.584 -0.012 0.000 1.169 366 A CA 2.095 54.083 52.037 -0.082 0.000 0.635 366 A CB -1.006 17.963 19.000 -0.051 0.000 0.810 366 A HN 0.680 nan 8.150 nan 0.000 0.446 367 S N -0.117 115.596 115.700 0.022 0.000 2.559 367 S HA -0.170 4.301 4.470 0.001 0.000 0.250 367 S C 1.540 176.207 174.600 0.111 0.000 0.977 367 S CA 1.466 59.693 58.200 0.045 0.000 0.958 367 S CB -0.498 62.710 63.200 0.013 0.000 0.751 367 S HN 0.616 nan 8.310 nan 0.000 0.534 368 K N 0.793 121.280 120.400 0.145 0.000 2.288 368 K HA 0.167 4.488 4.320 0.001 0.000 0.201 368 K C 0.896 177.610 176.600 0.190 0.000 1.048 368 K CA 0.570 57.001 56.287 0.240 0.000 0.956 368 K CB -0.417 32.392 32.500 0.515 0.000 0.746 368 K HN 0.615 nan 8.250 nan 0.000 0.461 369 G N 1.162 110.023 108.800 0.102 0.000 3.435 369 G HA2 -0.142 3.819 3.960 0.001 0.000 0.683 369 G HA3 -0.142 3.819 3.960 0.001 0.000 0.683 369 G C 0.383 175.308 174.900 0.042 0.000 1.189 369 G CA -0.671 44.466 45.100 0.062 0.000 1.069 369 G HN 0.050 nan 8.290 nan 0.000 0.508 370 L N 1.487 122.708 121.223 -0.004 0.000 2.143 370 L HA -0.374 3.966 4.340 0.001 0.000 0.231 370 L C 3.160 180.031 176.870 0.000 0.000 1.106 370 L CA 2.663 57.493 54.840 -0.017 0.000 0.827 370 L CB -0.846 41.202 42.059 -0.019 0.000 0.915 370 L HN 0.674 nan 8.230 nan 0.000 0.448 371 K N -0.033 120.343 120.400 -0.040 0.000 2.066 371 K HA -0.278 4.043 4.320 0.001 0.000 0.221 371 K C 1.894 178.575 176.600 0.135 0.000 1.056 371 K CA 2.119 58.361 56.287 -0.075 0.000 0.950 371 K CB -1.526 30.930 32.500 -0.073 0.000 0.726 371 K HN 0.327 nan 8.250 nan 0.000 0.456 372 F N 2.099 122.042 119.950 -0.012 0.000 2.026 372 F HA -0.139 4.388 4.527 0.001 0.000 0.296 372 F C 2.173 178.006 175.800 0.055 0.000 1.133 372 F CA 1.094 59.092 58.000 -0.003 0.000 1.188 372 F CB -0.963 38.000 39.000 -0.062 0.000 0.968 372 F HN -0.038 nan 8.300 nan 0.000 0.476 373 L N 0.133 121.104 121.223 -0.421 0.000 2.089 373 L HA -0.254 4.087 4.340 0.001 0.000 0.213 373 L C 2.368 179.232 176.870 -0.010 0.000 1.079 373 L CA 2.064 56.670 54.840 -0.390 0.000 0.758 373 L CB -1.225 40.655 42.059 -0.298 0.000 0.891 373 L HN 0.433 nan 8.230 nan 0.000 0.433 374 A N -1.111 121.828 122.820 0.197 0.000 1.850 374 A HA -0.098 4.222 4.320 0.001 0.000 0.212 374 A C 1.276 179.350 177.584 0.817 0.000 1.208 374 A CA 0.853 53.229 52.037 0.565 0.000 0.609 374 A CB -0.373 19.050 19.000 0.705 0.000 0.860 374 A HN 0.389 nan 8.150 nan 0.000 0.448 375 F N -0.150 119.907 119.950 0.179 0.000 2.708 375 F HA 0.375 4.902 4.527 0.001 0.000 0.300 375 F C 1.543 177.446 175.800 0.172 0.000 1.118 375 F CA -0.376 57.745 58.000 0.200 0.000 1.307 375 F CB 0.056 39.165 39.000 0.183 0.000 0.986 375 F HN 0.323 nan 8.300 nan 0.000 0.522 376 Q N -2.078 117.945 119.800 0.371 0.000 2.477 376 Q HA 0.062 4.403 4.340 0.001 0.000 0.197 376 Q C 1.561 177.739 176.000 0.296 0.000 0.706 376 Q CA -0.027 55.957 55.803 0.302 0.000 0.900 376 Q CB 0.320 29.265 28.738 0.345 0.000 1.285 376 Q HN 0.398 nan 8.270 nan 0.000 0.504 377 Y N 1.580 121.960 120.300 0.133 0.000 2.062 377 Y HA -0.308 4.242 4.550 0.001 0.000 0.272 377 Y C 2.046 177.941 175.900 -0.009 0.000 1.117 377 Y CA 0.954 59.073 58.100 0.032 0.000 1.095 377 Y CB 0.074 38.412 38.460 -0.204 0.000 0.985 377 Y HN 0.028 nan 8.280 nan 0.000 0.479 378 I N 1.085 121.561 120.570 -0.156 0.000 2.053 378 I HA -0.304 3.866 4.170 0.001 0.000 0.236 378 I C -0.639 175.296 176.117 -0.304 0.000 1.038 378 I CA 1.695 62.796 61.300 -0.332 0.000 1.304 378 I CB -2.754 35.093 38.000 -0.255 0.000 1.023 378 I HN 0.250 nan 8.210 nan 0.000 0.395 379 P HA -0.208 nan 4.420 nan 0.000 0.213 379 P C 1.710 178.905 177.300 -0.174 0.000 1.170 379 P CA 1.714 64.598 63.100 -0.359 0.000 0.902 379 P CB -0.036 31.473 31.700 -0.318 0.000 0.789 380 E N 0.085 120.273 120.200 -0.019 0.000 2.035 380 E HA -0.229 4.121 4.350 0.001 0.000 0.204 380 E C 2.182 178.777 176.600 -0.009 0.000 1.025 380 E CA 1.759 58.199 56.400 0.067 0.000 0.835 380 E CB -0.272 29.579 29.700 0.252 0.000 0.764 380 E HN 0.187 nan 8.360 nan 0.000 0.457 381 K N 0.194 120.586 120.400 -0.014 0.000 2.020 381 K HA -0.202 4.118 4.320 0.001 0.000 0.212 381 K C 2.267 178.667 176.600 -0.333 0.000 1.050 381 K CA 1.583 57.797 56.287 -0.122 0.000 0.929 381 K CB -0.400 31.985 32.500 -0.190 0.000 0.714 381 K HN 0.208 nan 8.250 nan 0.000 0.443 382 I N 0.698 120.961 120.570 -0.512 0.000 2.043 382 I HA -0.367 3.804 4.170 0.001 0.000 0.231 382 I C 2.827 178.673 176.117 -0.453 0.000 1.024 382 I CA 2.078 62.942 61.300 -0.727 0.000 1.309 382 I CB -1.145 36.324 38.000 -0.885 0.000 1.030 382 I HN 0.352 nan 8.210 nan 0.000 0.389 383 T N 0.652 115.035 114.554 -0.284 0.000 2.802 383 T HA -0.224 4.127 4.350 0.001 0.000 0.269 383 T C 1.647 176.278 174.700 -0.115 0.000 1.062 383 T CA 2.064 64.073 62.100 -0.150 0.000 1.133 383 T CB -0.455 68.370 68.868 -0.072 0.000 0.852 383 T HN 0.237 nan 8.240 nan 0.000 0.485 384 N N 0.746 119.372 118.700 -0.123 0.000 2.459 384 N HA 0.005 4.745 4.740 0.001 0.000 0.181 384 N C 0.786 176.275 175.510 -0.035 0.000 1.046 384 N CA 0.659 53.675 53.050 -0.057 0.000 0.904 384 N CB -0.246 38.225 38.487 -0.027 0.000 0.964 384 N HN 0.424 nan 8.380 nan 0.000 0.444 385 K N 0.315 120.649 120.400 -0.109 0.000 3.251 385 K HA -0.155 4.165 4.320 0.001 0.000 0.282 385 K C -1.198 175.572 176.600 0.283 0.000 1.201 385 K CA 0.334 56.661 56.287 0.068 0.000 0.827 385 K CB -1.553 31.062 32.500 0.192 0.000 1.286 385 K HN 0.135 nan 8.250 nan 0.000 0.503 386 D N 1.074 121.519 120.400 0.076 0.000 2.456 386 D HA 0.398 5.038 4.640 0.001 0.000 0.219 386 D C -0.277 176.195 176.300 0.287 0.000 1.126 386 D CA -0.010 54.085 54.000 0.159 0.000 0.890 386 D CB -0.001 40.819 40.800 0.033 0.000 1.025 386 D HN 0.364 nan 8.370 nan 0.000 0.511 387 Y N 0.491 120.782 120.300 -0.014 0.000 3.069 387 Y HA 0.315 4.865 4.550 0.001 0.000 0.401 387 Y C -1.467 174.425 175.900 -0.014 0.000 1.245 387 Y CA -1.505 56.615 58.100 0.034 0.000 1.142 387 Y CB 0.613 39.117 38.460 0.072 0.000 1.904 387 Y HN 0.043 nan 8.280 nan 0.000 0.431 388 I N 0.608 121.091 120.570 -0.144 0.000 2.730 388 I HA 1.022 5.192 4.170 0.001 0.000 0.298 388 I C -0.657 175.295 176.117 -0.274 0.000 1.089 388 I CA -1.017 60.043 61.300 -0.401 0.000 1.041 388 I CB 1.948 39.523 38.000 -0.709 0.000 1.235 388 I HN 1.020 nan 8.210 nan 0.000 0.423 389 A N 0.000 122.673 122.820 -0.246 0.000 2.254 389 A HA 0.000 4.320 4.320 0.001 0.000 0.244 389 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 389 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 389 A HN 0.000 nan 8.150 nan 0.000 0.486