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 2ij3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLQRAN PDDPAYDENK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IHGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.045 0.000 0.988 3 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 3 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 4 E N 1.883 122.128 120.200 0.076 0.000 2.392 4 E HA 0.593 5.031 4.350 0.147 0.000 0.264 4 E C 0.251 176.966 176.600 0.191 0.000 1.024 4 E CA 0.219 56.686 56.400 0.111 0.000 0.903 4 E CB 0.726 30.470 29.700 0.073 0.000 0.963 4 E HN 0.860 nan 8.360 nan 0.000 0.432 5 M N 3.034 122.747 119.600 0.189 0.000 2.180 5 M HA 0.377 4.945 4.480 0.147 0.000 0.350 5 M C -2.347 174.029 176.300 0.126 0.000 1.125 5 M CA -1.825 53.584 55.300 0.182 0.000 1.031 5 M CB 1.546 34.217 32.600 0.117 0.000 1.623 5 M HN 0.328 nan 8.290 nan 0.000 0.451 6 P HA -0.004 nan 4.420 nan 0.000 0.266 6 P C -1.744 175.649 177.300 0.155 0.000 1.193 6 P CA 0.182 63.355 63.100 0.122 0.000 0.770 6 P CB 0.371 32.152 31.700 0.135 0.000 0.836 7 Q N 2.330 122.191 119.800 0.101 0.000 2.327 7 Q HA 0.361 4.789 4.340 0.147 0.000 0.265 7 Q C -2.756 173.251 176.000 0.011 0.000 0.993 7 Q CA -1.731 54.135 55.803 0.105 0.000 0.885 7 Q CB 1.820 30.605 28.738 0.079 0.000 1.379 7 Q HN 0.231 nan 8.270 nan 0.000 0.408 8 P HA 0.069 nan 4.420 nan 0.000 0.277 8 P C -0.973 176.285 177.300 -0.070 0.000 1.276 8 P CA -0.428 62.627 63.100 -0.074 0.000 0.788 8 P CB 0.552 32.200 31.700 -0.088 0.000 1.114 9 K N 0.254 120.604 120.400 -0.083 0.000 2.530 9 K HA 0.065 4.473 4.320 0.147 0.000 0.280 9 K C -0.081 176.406 176.600 -0.188 0.000 1.004 9 K CA 0.312 56.492 56.287 -0.178 0.000 1.071 9 K CB -0.177 32.173 32.500 -0.249 0.000 0.876 9 K HN 0.550 nan 8.250 nan 0.000 0.487 10 T N 1.180 115.578 114.554 -0.259 0.000 2.902 10 T HA 0.453 4.891 4.350 0.147 0.000 0.283 10 T C -0.256 174.245 174.700 -0.331 0.000 1.009 10 T CA -0.778 61.225 62.100 -0.161 0.000 1.051 10 T CB 0.623 69.433 68.868 -0.096 0.000 0.999 10 T HN 0.356 nan 8.240 nan 0.000 0.474 11 F N 1.738 121.654 119.950 -0.057 0.000 2.449 11 F HA 0.571 5.186 4.527 0.147 0.000 0.329 11 F C 1.488 177.271 175.800 -0.029 0.000 1.245 11 F CA -0.293 57.685 58.000 -0.036 0.000 1.193 11 F CB 0.228 39.211 39.000 -0.029 0.000 1.425 11 F HN 1.234 nan 8.300 nan 0.000 0.544 12 G N 0.965 109.805 108.800 0.066 0.000 2.611 12 G HA2 -0.400 3.648 3.960 0.147 0.000 0.301 12 G HA3 -0.400 3.648 3.960 0.147 0.000 0.301 12 G C 1.122 176.049 174.900 0.045 0.000 1.233 12 G CA 0.754 45.881 45.100 0.044 0.000 0.993 12 G HN 0.597 nan 8.290 nan 0.000 0.553 13 E N -0.149 120.076 120.200 0.041 0.000 2.338 13 E HA 0.331 4.769 4.350 0.147 0.000 0.197 13 E C 2.642 179.263 176.600 0.036 0.000 1.007 13 E CA 1.621 58.039 56.400 0.031 0.000 0.849 13 E CB -0.232 29.484 29.700 0.026 0.000 0.774 13 E HN 0.786 nan 8.360 nan 0.000 0.506 14 L N -1.382 119.874 121.223 0.056 0.000 2.492 14 L HA 0.202 4.630 4.340 0.147 0.000 0.223 14 L C 2.209 179.108 176.870 0.048 0.000 1.132 14 L CA 0.685 55.554 54.840 0.048 0.000 0.850 14 L CB -0.963 41.121 42.059 0.042 0.000 0.966 14 L HN 0.615 nan 8.230 nan 0.000 0.454 15 K N 1.261 121.696 120.400 0.058 0.000 1.867 15 K HA -0.392 4.016 4.320 0.147 0.000 0.140 15 K C 0.878 177.499 176.600 0.035 0.000 1.408 15 K CA 2.344 58.639 56.287 0.013 0.000 0.461 15 K CB -1.818 30.655 32.500 -0.045 0.000 0.594 15 K HN 0.453 nan 8.250 nan 0.000 0.888 16 N N 0.730 119.319 118.700 -0.185 0.000 2.412 16 N HA 0.241 5.069 4.740 0.147 0.000 0.184 16 N C 1.717 177.107 175.510 -0.199 0.000 1.101 16 N CA 0.602 53.445 53.050 -0.344 0.000 0.881 16 N CB 0.113 37.894 38.487 -1.176 0.000 0.969 16 N HN 0.512 nan 8.380 nan 0.000 0.459 17 L N 2.069 123.246 121.223 -0.077 0.000 2.021 17 L HA -0.127 4.301 4.340 0.147 0.000 0.215 17 L C -0.985 175.900 176.870 0.024 0.000 1.074 17 L CA 2.134 57.020 54.840 0.076 0.000 0.760 17 L CB -1.113 40.979 42.059 0.054 0.000 0.889 17 L HN 0.071 nan 8.230 nan 0.000 0.433 18 P HA -0.184 nan 4.420 nan 0.000 0.218 18 P C 2.013 179.184 177.300 -0.215 0.000 1.146 18 P CA 1.343 64.222 63.100 -0.368 0.000 0.813 18 P CB -0.120 30.959 31.700 -1.034 0.000 0.778 19 L N -1.724 119.480 121.223 -0.033 0.000 2.191 19 L HA -0.122 4.306 4.340 0.147 0.000 0.212 19 L C 1.900 178.843 176.870 0.120 0.000 1.103 19 L CA 1.073 55.986 54.840 0.121 0.000 0.769 19 L CB -0.631 41.599 42.059 0.285 0.000 0.908 19 L HN 0.028 nan 8.230 nan 0.000 0.438 20 L N -0.302 121.014 121.223 0.155 0.000 2.628 20 L HA 0.080 4.508 4.340 0.147 0.000 0.229 20 L C 1.233 178.121 176.870 0.031 0.000 1.137 20 L CA -0.113 54.776 54.840 0.080 0.000 0.909 20 L CB -0.884 41.230 42.059 0.093 0.000 1.137 20 L HN 0.307 nan 8.230 nan 0.000 0.470 21 N N 0.966 119.667 118.700 0.001 0.000 2.971 21 N HA 0.277 5.105 4.740 0.147 0.000 0.294 21 N C 0.175 175.671 175.510 -0.023 0.000 1.210 21 N CA 0.613 53.648 53.050 -0.025 0.000 1.157 21 N CB 0.157 38.605 38.487 -0.065 0.000 1.450 21 N HN 0.196 nan 8.380 nan 0.000 0.527 22 T N -2.001 112.546 114.554 -0.012 0.000 2.840 22 T HA 0.286 4.724 4.350 0.147 0.000 0.317 22 T C -0.895 173.798 174.700 -0.012 0.000 1.401 22 T CA -0.378 61.714 62.100 -0.013 0.000 1.028 22 T CB 1.192 70.053 68.868 -0.011 0.000 1.317 22 T HN 0.145 nan 8.240 nan 0.000 0.495 23 D N 1.580 121.972 120.400 -0.014 0.000 2.363 23 D HA 0.150 4.878 4.640 0.147 0.000 0.220 23 D C 0.375 176.666 176.300 -0.016 0.000 0.994 23 D CA 0.801 54.792 54.000 -0.014 0.000 0.890 23 D CB 0.318 41.108 40.800 -0.017 0.000 0.906 23 D HN 0.450 nan 8.370 nan 0.000 0.530 24 K N 0.812 121.201 120.400 -0.018 0.000 3.022 24 K HA 0.161 4.569 4.320 0.147 0.000 0.178 24 K C -1.969 174.621 176.600 -0.016 0.000 1.089 24 K CA -1.130 55.145 56.287 -0.020 0.000 0.916 24 K CB 2.118 34.599 32.500 -0.031 0.000 1.159 24 K HN -0.065 nan 8.250 nan 0.000 0.592 25 P HA -0.129 nan 4.420 nan 0.000 0.217 25 P C 1.406 178.675 177.300 -0.052 0.000 1.151 25 P CA 0.799 63.877 63.100 -0.037 0.000 0.828 25 P CB 0.301 31.978 31.700 -0.038 0.000 0.788 26 V N 0.666 120.570 119.914 -0.017 0.000 2.343 26 V HA -0.241 3.967 4.120 0.147 0.000 0.247 26 V C 2.828 178.940 176.094 0.030 0.000 1.051 26 V CA 1.935 64.238 62.300 0.004 0.000 1.036 26 V CB -1.421 30.436 31.823 0.056 0.000 0.654 26 V HN 0.121 nan 8.190 nan 0.000 0.451 27 Q N -0.207 119.622 119.800 0.049 0.000 2.124 27 Q HA -0.143 4.285 4.340 0.147 0.000 0.202 27 Q C 2.397 178.414 176.000 0.028 0.000 0.977 27 Q CA 1.673 57.521 55.803 0.075 0.000 0.850 27 Q CB -0.429 28.343 28.738 0.056 0.000 0.901 27 Q HN 0.679 nan 8.270 nan 0.000 0.429 28 A N 0.813 123.628 122.820 -0.008 0.000 1.902 28 A HA -0.164 4.244 4.320 0.147 0.000 0.217 28 A C 2.040 179.587 177.584 -0.062 0.000 1.181 28 A CA 1.157 53.177 52.037 -0.029 0.000 0.623 28 A CB -0.634 18.349 19.000 -0.029 0.000 0.818 28 A HN 0.299 nan 8.150 nan 0.000 0.443 29 L N -1.291 119.875 121.223 -0.095 0.000 2.141 29 L HA -0.161 4.267 4.340 0.147 0.000 0.209 29 L C 2.781 179.639 176.870 -0.020 0.000 1.094 29 L CA 1.236 56.003 54.840 -0.121 0.000 0.763 29 L CB -0.412 41.477 42.059 -0.283 0.000 0.908 29 L HN 0.404 nan 8.230 nan 0.000 0.437 30 M N -0.939 118.663 119.600 0.002 0.000 2.175 30 M HA -0.217 4.351 4.480 0.147 0.000 0.264 30 M C 2.648 178.956 176.300 0.012 0.000 1.063 30 M CA 1.513 56.831 55.300 0.030 0.000 1.119 30 M CB -0.275 32.358 32.600 0.055 0.000 1.377 30 M HN 0.019 nan 8.290 nan 0.000 0.415 31 K N 1.004 121.400 120.400 -0.007 0.000 2.026 31 K HA -0.096 4.312 4.320 0.147 0.000 0.208 31 K C 1.548 178.101 176.600 -0.078 0.000 1.048 31 K CA 1.345 57.617 56.287 -0.026 0.000 0.929 31 K CB -0.821 31.667 32.500 -0.020 0.000 0.713 31 K HN 0.466 nan 8.250 nan 0.000 0.439 32 I N 0.627 121.104 120.570 -0.155 0.000 2.163 32 I HA -0.218 4.040 4.170 0.147 0.000 0.243 32 I C 2.725 178.646 176.117 -0.326 0.000 1.085 32 I CA 1.585 62.679 61.300 -0.344 0.000 1.347 32 I CB -0.552 37.058 38.000 -0.650 0.000 1.044 32 I HN 0.401 nan 8.210 nan 0.000 0.408 33 A N 0.379 123.142 122.820 -0.095 0.000 1.940 33 A HA -0.253 4.155 4.320 0.147 0.000 0.219 33 A C 1.969 179.589 177.584 0.060 0.000 1.176 33 A CA 2.066 54.196 52.037 0.155 0.000 0.631 33 A CB -0.607 18.545 19.000 0.254 0.000 0.814 33 A HN 0.364 nan 8.150 nan 0.000 0.446 34 D N -0.557 119.852 120.400 0.015 0.000 2.149 34 D HA -0.118 4.610 4.640 0.147 0.000 0.198 34 D C 2.252 178.552 176.300 -0.001 0.000 0.990 34 D CA 1.814 55.821 54.000 0.011 0.000 0.839 34 D CB -0.233 40.570 40.800 0.005 0.000 0.948 34 D HN 0.746 nan 8.370 nan 0.000 0.460 35 E N -0.069 120.111 120.200 -0.034 0.000 2.190 35 E HA 0.045 4.483 4.350 0.147 0.000 0.191 35 E C 2.305 178.890 176.600 -0.025 0.000 0.978 35 E CA 0.167 56.545 56.400 -0.036 0.000 0.839 35 E CB -0.819 28.846 29.700 -0.059 0.000 0.787 35 E HN 0.386 nan 8.360 nan 0.000 0.473 36 L N -0.255 120.949 121.223 -0.032 0.000 2.556 36 L HA 0.502 4.930 4.340 0.147 0.000 0.226 36 L C 1.648 178.575 176.870 0.096 0.000 1.089 36 L CA 0.334 55.184 54.840 0.018 0.000 0.864 36 L CB 0.018 42.059 42.059 -0.030 0.000 1.067 36 L HN 0.621 nan 8.230 nan 0.000 0.477 37 G N 1.629 110.493 108.800 0.106 0.000 2.482 37 G HA2 -0.274 3.774 3.960 0.147 0.000 0.214 37 G HA3 -0.274 3.774 3.960 0.147 0.000 0.214 37 G C 0.529 175.510 174.900 0.135 0.000 1.271 37 G CA 0.119 45.285 45.100 0.109 0.000 0.944 37 G HN 0.404 nan 8.290 nan 0.000 0.568 38 E N -0.439 119.814 120.200 0.090 0.000 2.268 38 E HA 0.174 4.612 4.350 0.147 0.000 0.195 38 E C 1.227 177.815 176.600 -0.020 0.000 0.995 38 E CA 1.301 57.728 56.400 0.045 0.000 0.836 38 E CB 0.729 30.453 29.700 0.041 0.000 0.763 38 E HN 0.823 nan 8.360 nan 0.000 0.491 39 I N 0.401 120.960 120.570 -0.018 0.000 2.680 39 I HA 0.370 4.628 4.170 0.147 0.000 0.291 39 I C -1.795 174.327 176.117 0.008 0.000 1.244 39 I CA -1.297 59.907 61.300 -0.160 0.000 1.042 39 I CB 1.515 39.269 38.000 -0.410 0.000 1.277 39 I HN 0.056 nan 8.210 nan 0.000 0.423 40 F N 5.329 125.268 119.950 -0.018 0.000 2.601 40 F HA 0.584 5.199 4.527 0.147 0.000 0.309 40 F C -1.100 174.763 175.800 0.105 0.000 1.089 40 F CA -1.018 57.005 58.000 0.038 0.000 0.940 40 F CB 1.095 40.139 39.000 0.073 0.000 1.273 40 F HN 0.301 nan 8.300 nan 0.000 0.450 41 K N 2.262 122.829 120.400 0.279 0.000 2.218 41 K HA 0.490 4.898 4.320 0.147 0.000 0.276 41 K C -2.108 174.745 176.600 0.421 0.000 1.022 41 K CA -0.381 56.041 56.287 0.225 0.000 0.946 41 K CB 0.894 33.473 32.500 0.130 0.000 1.000 41 K HN 0.800 nan 8.250 nan 0.000 0.468 42 F N 3.243 123.326 119.950 0.222 0.000 2.612 42 F HA 0.274 4.890 4.527 0.148 0.000 0.332 42 F C -1.029 174.869 175.800 0.164 0.000 1.167 42 F CA -0.489 57.674 58.000 0.272 0.000 0.970 42 F CB 1.541 40.823 39.000 0.470 0.000 1.234 42 F HN 0.565 nan 8.300 nan 0.000 0.453 43 E N 4.190 124.310 120.200 -0.134 0.000 2.191 43 E HA 0.791 5.229 4.350 0.147 0.000 0.274 43 E C -1.036 175.499 176.600 -0.108 0.000 0.948 43 E CA -1.047 55.324 56.400 -0.049 0.000 0.802 43 E CB 2.056 31.728 29.700 -0.046 0.000 1.137 43 E HN 0.623 nan 8.360 nan 0.000 0.397 44 A N 2.993 125.833 122.820 0.034 0.000 2.485 44 A HA 0.650 5.058 4.320 0.147 0.000 0.292 44 A C -2.603 175.004 177.584 0.039 0.000 1.147 44 A CA -1.880 50.187 52.037 0.050 0.000 0.750 44 A CB 0.850 19.934 19.000 0.141 0.000 1.331 44 A HN 0.371 nan 8.150 nan 0.000 0.419 45 P HA 0.245 nan 4.420 nan 0.000 0.257 45 P C 0.861 178.180 177.300 0.032 0.000 1.189 45 P CA 2.256 65.374 63.100 0.030 0.000 0.780 45 P CB 0.155 31.873 31.700 0.030 0.000 0.772 46 G N 1.184 109.999 108.800 0.025 0.000 2.143 46 G HA2 -0.141 3.907 3.960 0.147 0.000 0.249 46 G HA3 -0.141 3.907 3.960 0.147 0.000 0.249 46 G C 0.294 175.208 174.900 0.023 0.000 0.981 46 G CA 0.073 45.185 45.100 0.021 0.000 0.665 46 G HN 0.895 nan 8.290 nan 0.000 0.528 47 R N -1.918 118.603 120.500 0.035 0.000 2.739 47 R HA 1.021 5.449 4.340 0.147 0.000 0.271 47 R C -0.939 175.396 176.300 0.059 0.000 1.010 47 R CA 0.091 56.217 56.100 0.043 0.000 0.897 47 R CB 1.957 32.288 30.300 0.052 0.000 1.236 47 R HN 1.731 nan 8.270 nan 0.000 0.466 48 V N 0.587 120.534 119.914 0.055 0.000 2.851 48 V HA 0.890 5.098 4.120 0.147 0.000 0.307 48 V C -0.923 175.200 176.094 0.047 0.000 1.129 48 V CA 0.333 62.674 62.300 0.069 0.000 0.932 48 V CB 2.269 34.120 31.823 0.047 0.000 1.024 48 V HN 1.349 nan 8.190 nan 0.000 0.426 49 T N 5.610 120.203 114.554 0.064 0.000 2.864 49 T HA 0.730 5.168 4.350 0.147 0.000 0.299 49 T C -1.264 173.383 174.700 -0.088 0.000 1.166 49 T CA -0.655 61.404 62.100 -0.069 0.000 1.007 49 T CB 1.718 70.461 68.868 -0.208 0.000 1.219 49 T HN 0.799 nan 8.240 nan 0.000 0.506 50 R N 1.501 121.852 120.500 -0.249 0.000 2.513 50 R HA 0.493 4.921 4.340 0.147 0.000 0.301 50 R C -1.536 174.465 176.300 -0.499 0.000 0.968 50 R CA -0.593 55.346 56.100 -0.268 0.000 0.872 50 R CB 1.409 31.584 30.300 -0.208 0.000 1.177 50 R HN 0.523 nan 8.270 nan 0.000 0.444 51 Y N 3.212 123.148 120.300 -0.606 0.000 2.341 51 Y HA 0.331 4.969 4.550 0.146 0.000 0.340 51 Y C 0.124 175.658 175.900 -0.611 0.000 0.997 51 Y CA -0.489 57.187 58.100 -0.707 0.000 1.149 51 Y CB 0.976 38.770 38.460 -1.109 0.000 1.171 51 Y HN 0.241 nan 8.280 nan 0.000 0.494 52 L N 2.347 123.384 121.223 -0.311 0.000 2.322 52 L HA 0.434 4.862 4.340 0.147 0.000 0.279 52 L C 0.483 177.256 176.870 -0.162 0.000 1.036 52 L CA -0.280 54.412 54.840 -0.246 0.000 0.807 52 L CB 1.742 43.637 42.059 -0.274 0.000 1.226 52 L HN 0.654 nan 8.230 nan 0.000 0.433 53 S N -0.681 114.964 115.700 -0.092 0.000 2.651 53 S HA 0.059 4.617 4.470 0.147 0.000 0.259 53 S C 0.301 174.904 174.600 0.005 0.000 1.073 53 S CA -0.294 57.888 58.200 -0.030 0.000 1.090 53 S CB 0.768 63.983 63.200 0.025 0.000 1.042 53 S HN 0.773 nan 8.310 nan 0.000 0.581 54 S N 1.219 116.919 115.700 0.001 0.000 2.565 54 S HA 0.412 4.970 4.470 0.147 0.000 0.290 54 S C 0.721 175.341 174.600 0.032 0.000 1.150 54 S CA -0.518 57.702 58.200 0.033 0.000 1.058 54 S CB 1.507 64.728 63.200 0.034 0.000 1.032 54 S HN 0.126 nan 8.310 nan 0.000 0.510 55 Q N 1.813 121.653 119.800 0.065 0.000 2.181 55 Q HA -0.205 4.223 4.340 0.147 0.000 0.205 55 Q C 2.061 178.088 176.000 0.046 0.000 0.980 55 Q CA 1.579 57.427 55.803 0.074 0.000 0.862 55 Q CB -0.279 28.504 28.738 0.075 0.000 0.905 55 Q HN 0.909 nan 8.270 nan 0.000 0.429 56 R N -0.186 120.334 120.500 0.034 0.000 2.083 56 R HA -0.129 4.299 4.340 0.147 0.000 0.237 56 R C 2.451 178.761 176.300 0.017 0.000 1.137 56 R CA 1.539 57.657 56.100 0.030 0.000 0.951 56 R CB -0.206 30.115 30.300 0.034 0.000 0.851 56 R HN 0.318 nan 8.270 nan 0.000 0.434 57 L N -0.052 121.171 121.223 -0.001 0.000 2.162 57 L HA -0.036 4.392 4.340 0.147 0.000 0.205 57 L C 2.399 179.207 176.870 -0.104 0.000 1.086 57 L CA 0.584 55.402 54.840 -0.037 0.000 0.778 57 L CB -0.191 41.838 42.059 -0.050 0.000 0.928 57 L HN 0.220 nan 8.230 nan 0.000 0.446 58 I N 0.740 121.255 120.570 -0.092 0.000 2.286 58 I HA -0.305 3.953 4.170 0.147 0.000 0.248 58 I C 2.645 178.680 176.117 -0.137 0.000 1.115 58 I CA 1.366 62.590 61.300 -0.126 0.000 1.392 58 I CB -0.235 37.723 38.000 -0.069 0.000 1.065 58 I HN 0.314 nan 8.210 nan 0.000 0.418 59 K N 1.025 121.383 120.400 -0.069 0.000 2.097 59 K HA -0.203 4.205 4.320 0.147 0.000 0.206 59 K C 1.686 178.187 176.600 -0.164 0.000 1.049 59 K CA 1.577 57.791 56.287 -0.123 0.000 0.933 59 K CB -0.376 32.175 32.500 0.085 0.000 0.717 59 K HN 0.361 nan 8.250 nan 0.000 0.442 60 E N 0.879 121.027 120.200 -0.087 0.000 2.072 60 E HA -0.118 4.320 4.350 0.147 0.000 0.191 60 E C 2.214 178.754 176.600 -0.100 0.000 0.985 60 E CA 0.963 57.345 56.400 -0.029 0.000 0.801 60 E CB -0.163 29.552 29.700 0.024 0.000 0.750 60 E HN 0.521 nan 8.360 nan 0.000 0.452 61 A N 0.641 123.244 122.820 -0.361 0.000 2.024 61 A HA -0.184 4.224 4.320 0.147 0.000 0.220 61 A C 2.178 179.561 177.584 -0.334 0.000 1.164 61 A CA 0.994 52.584 52.037 -0.744 0.000 0.643 61 A CB -0.595 18.004 19.000 -0.668 0.000 0.806 61 A HN 0.342 nan 8.150 nan 0.000 0.451 62 C N 0.393 119.548 119.300 -0.241 0.000 2.576 62 C HA 0.094 4.642 4.460 0.147 0.000 0.267 62 C C 0.806 175.732 174.990 -0.108 0.000 1.364 62 C CA -0.536 58.352 59.018 -0.216 0.000 1.723 62 C CB -1.461 25.944 27.740 -0.559 0.000 1.778 62 C HN 0.532 nan 8.230 nan 0.000 0.572 63 D N 1.492 121.899 120.400 0.011 0.000 2.342 63 D HA 0.011 4.739 4.640 0.147 0.000 0.260 63 D C 1.007 177.371 176.300 0.107 0.000 1.278 63 D CA 0.348 54.399 54.000 0.084 0.000 0.910 63 D CB 0.415 41.290 40.800 0.124 0.000 1.079 63 D HN 0.476 nan 8.370 nan 0.000 0.496 64 E N 1.308 121.539 120.200 0.053 0.000 2.347 64 E HA -0.123 4.315 4.350 0.147 0.000 0.196 64 E C 1.700 178.292 176.600 -0.012 0.000 1.008 64 E CA 0.531 56.941 56.400 0.017 0.000 0.852 64 E CB 0.181 29.886 29.700 0.008 0.000 0.783 64 E HN 0.509 nan 8.360 nan 0.000 0.505 65 S N 0.344 116.040 115.700 -0.006 0.000 2.489 65 S HA -0.003 4.555 4.470 0.147 0.000 0.228 65 S C 1.798 176.336 174.600 -0.104 0.000 0.995 65 S CA 0.306 58.485 58.200 -0.035 0.000 0.934 65 S CB 0.147 63.337 63.200 -0.016 0.000 0.771 65 S HN 0.156 nan 8.310 nan 0.000 0.522 66 R N -0.950 119.461 120.500 -0.147 0.000 2.257 66 R HA 0.421 4.849 4.340 0.147 0.000 0.195 66 R C -0.762 175.075 176.300 -0.772 0.000 0.921 66 R CA 0.291 56.133 56.100 -0.429 0.000 1.069 66 R CB 0.414 30.468 30.300 -0.411 0.000 1.115 66 R HN 0.385 nan 8.270 nan 0.000 0.571 67 F N 0.043 119.900 119.950 -0.154 0.000 2.578 67 F HA 0.349 4.963 4.527 0.146 0.000 0.311 67 F C -0.387 175.215 175.800 -0.330 0.000 1.094 67 F CA -1.315 56.531 58.000 -0.256 0.000 0.923 67 F CB 1.932 40.822 39.000 -0.183 0.000 1.230 67 F HN -0.235 nan 8.300 nan 0.000 0.450 68 D N 1.001 121.138 120.400 -0.437 0.000 2.450 68 D HA 0.263 4.992 4.640 0.147 0.000 0.238 68 D C -1.066 175.052 176.300 -0.303 0.000 1.020 68 D CA -0.868 52.880 54.000 -0.419 0.000 1.010 68 D CB 1.796 42.311 40.800 -0.476 0.000 1.342 68 D HN 0.492 nan 8.370 nan 0.000 0.530 69 K N 1.515 121.833 120.400 -0.137 0.000 2.451 69 K HA 0.076 4.484 4.320 0.147 0.000 0.280 69 K C -0.421 176.273 176.600 0.157 0.000 1.020 69 K CA -0.162 56.096 56.287 -0.049 0.000 1.008 69 K CB 0.249 32.641 32.500 -0.180 0.000 0.917 69 K HN 0.311 nan 8.250 nan 0.000 0.478 70 N N 3.815 122.598 118.700 0.139 0.000 2.473 70 N HA 0.203 5.031 4.740 0.147 0.000 0.291 70 N C -1.121 174.215 175.510 -0.290 0.000 1.083 70 N CA -0.563 52.578 53.050 0.152 0.000 0.951 70 N CB 0.736 39.343 38.487 0.201 0.000 1.164 70 N HN 0.517 nan 8.380 nan 0.000 0.480 71 L N 2.669 123.468 121.223 -0.707 0.000 2.342 71 L HA 0.232 4.660 4.340 0.147 0.000 0.285 71 L C 0.740 177.382 176.870 -0.380 0.000 1.095 71 L CA -0.592 53.819 54.840 -0.715 0.000 0.843 71 L CB 0.030 41.425 42.059 -1.107 0.000 1.201 71 L HN 0.644 nan 8.230 nan 0.000 0.445 72 S N 1.474 116.996 115.700 -0.295 0.000 2.587 72 S HA -0.035 4.523 4.470 0.147 0.000 0.260 72 S C 0.871 175.328 174.600 -0.237 0.000 1.353 72 S CA -0.443 57.634 58.200 -0.206 0.000 0.995 72 S CB 1.208 64.310 63.200 -0.164 0.000 0.912 72 S HN 0.614 nan 8.310 nan 0.000 0.568 73 Q N 1.254 120.929 119.800 -0.207 0.000 2.135 73 Q HA -0.067 4.361 4.340 0.147 0.000 0.204 73 Q C 2.247 178.041 176.000 -0.343 0.000 0.981 73 Q CA 2.302 57.905 55.803 -0.333 0.000 0.856 73 Q CB -1.237 27.358 28.738 -0.239 0.000 0.902 73 Q HN 0.917 nan 8.270 nan 0.000 0.425 74 A N 0.024 122.775 122.820 -0.115 0.000 1.883 74 A HA -0.166 4.242 4.320 0.147 0.000 0.217 74 A C 2.116 179.668 177.584 -0.054 0.000 1.186 74 A CA 1.594 53.642 52.037 0.018 0.000 0.624 74 A CB -0.798 18.229 19.000 0.045 0.000 0.822 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 L N -1.107 120.004 121.223 -0.187 0.000 2.156 75 L HA -0.153 4.275 4.340 0.147 0.000 0.208 75 L C 2.511 179.206 176.870 -0.292 0.000 1.095 75 L CA 1.455 56.127 54.840 -0.279 0.000 0.770 75 L CB -0.429 41.362 42.059 -0.446 0.000 0.914 75 L HN 0.376 nan 8.230 nan 0.000 0.439 76 K N -0.413 119.787 120.400 -0.333 0.000 2.097 76 K HA -0.140 4.268 4.320 0.147 0.000 0.206 76 K C 1.990 178.452 176.600 -0.229 0.000 1.049 76 K CA 1.285 57.374 56.287 -0.331 0.000 0.933 76 K CB -0.122 32.142 32.500 -0.393 0.000 0.717 76 K HN 0.077 nan 8.250 nan 0.000 0.442 77 F N 0.417 120.308 119.950 -0.099 0.000 2.163 77 F HA -0.124 4.491 4.527 0.146 0.000 0.297 77 F C 2.224 177.967 175.800 -0.095 0.000 1.094 77 F CA 0.530 58.496 58.000 -0.057 0.000 1.290 77 F CB -0.832 38.141 39.000 -0.044 0.000 1.017 77 F HN -0.257 nan 8.300 nan 0.000 0.483 78 V N 0.122 120.022 119.914 -0.023 0.000 2.490 78 V HA -0.268 3.940 4.120 0.147 0.000 0.250 78 V C 2.491 178.186 176.094 -0.665 0.000 1.061 78 V CA 1.737 63.773 62.300 -0.440 0.000 1.064 78 V CB -0.733 30.977 31.823 -0.187 0.000 0.670 78 V HN 0.225 nan 8.190 nan 0.000 0.461 79 R N 0.303 120.596 120.500 -0.344 0.000 2.211 79 R HA -0.212 4.216 4.340 0.147 0.000 0.240 79 R C 1.792 177.938 176.300 -0.256 0.000 1.144 79 R CA 1.699 57.611 56.100 -0.313 0.000 0.992 79 R CB -0.337 29.817 30.300 -0.244 0.000 0.869 79 R HN 0.481 nan 8.270 nan 0.000 0.462 80 D N -0.525 119.801 120.400 -0.123 0.000 2.221 80 D HA -0.179 4.549 4.640 0.147 0.000 0.204 80 D C 1.184 177.517 176.300 0.055 0.000 0.982 80 D CA 1.413 55.449 54.000 0.060 0.000 0.857 80 D CB 0.010 41.038 40.800 0.379 0.000 0.934 80 D HN 0.536 nan 8.370 nan 0.000 0.475 81 F N -2.573 117.398 119.950 0.035 0.000 2.778 81 F HA 0.555 5.169 4.527 0.145 0.000 0.314 81 F C 1.734 177.595 175.800 0.101 0.000 1.073 81 F CA -0.249 57.771 58.000 0.033 0.000 1.218 81 F CB -0.192 38.783 39.000 -0.041 0.000 1.037 81 F HN -0.113 nan 8.300 nan 0.000 0.594 82 A N 0.993 123.675 122.820 -0.230 0.000 2.238 82 A HA 0.564 4.972 4.320 0.147 0.000 0.210 82 A C 1.881 179.197 177.584 -0.448 0.000 1.179 82 A CA 0.628 52.601 52.037 -0.107 0.000 0.827 82 A CB -1.301 17.638 19.000 -0.102 0.000 0.856 82 A HN 0.779 nan 8.150 nan 0.000 0.488 83 G N 1.271 109.583 108.800 -0.813 0.000 2.614 83 G HA2 -0.389 3.659 3.960 0.147 0.000 0.303 83 G HA3 -0.389 3.659 3.960 0.147 0.000 0.303 83 G C 0.202 174.707 174.900 -0.658 0.000 1.270 83 G CA 0.603 44.914 45.100 -1.315 0.000 0.988 83 G HN 0.941 nan 8.290 nan 0.000 0.551 84 D N 1.507 121.602 120.400 -0.509 0.000 2.561 84 D HA 0.452 5.180 4.640 0.147 0.000 0.232 84 D C 1.162 177.459 176.300 -0.004 0.000 1.198 84 D CA 0.758 54.678 54.000 -0.133 0.000 0.826 84 D CB -0.528 40.273 40.800 0.002 0.000 0.992 84 D HN 0.840 nan 8.370 nan 0.000 0.490 85 G N 0.028 108.810 108.800 -0.029 0.000 2.716 85 G HA2 0.128 4.176 3.960 0.147 0.000 0.251 85 G HA3 0.128 4.176 3.960 0.147 0.000 0.251 85 G C 1.080 176.054 174.900 0.124 0.000 1.224 85 G CA -0.635 44.506 45.100 0.069 0.000 0.891 85 G HN 0.280 nan 8.290 nan 0.000 0.561 86 L N -0.525 120.809 121.223 0.185 0.000 2.079 86 L HA -0.103 4.325 4.340 0.147 0.000 0.210 86 L C 2.481 179.538 176.870 0.312 0.000 1.081 86 L CA 1.061 56.088 54.840 0.311 0.000 0.752 86 L CB -0.324 41.913 42.059 0.297 0.000 0.896 86 L HN 0.560 nan 8.230 nan 0.000 0.433 87 F N 0.692 120.661 119.950 0.032 0.000 2.325 87 F HA -0.127 4.489 4.527 0.148 0.000 0.299 87 F C 2.175 177.888 175.800 -0.145 0.000 1.090 87 F CA 1.540 59.491 58.000 -0.081 0.000 1.392 87 F CB -0.078 38.842 39.000 -0.134 0.000 1.053 87 F HN 0.053 nan 8.300 nan 0.000 0.521 88 T N -2.192 112.276 114.554 -0.143 0.000 3.228 88 T HA 0.300 4.738 4.350 0.147 0.000 0.278 88 T C 0.213 174.720 174.700 -0.321 0.000 1.014 88 T CA 0.088 61.990 62.100 -0.330 0.000 0.904 88 T CB -0.768 67.941 68.868 -0.266 0.000 1.110 88 T HN 0.121 nan 8.240 nan 0.000 0.541 89 S N 0.162 115.738 115.700 -0.206 0.000 2.509 89 S HA 0.650 5.208 4.470 0.147 0.000 0.297 89 S C -0.560 173.903 174.600 -0.227 0.000 1.118 89 S CA -1.180 56.944 58.200 -0.126 0.000 1.074 89 S CB 0.696 63.973 63.200 0.128 0.000 1.038 89 S HN 0.491 nan 8.310 nan 0.000 0.498 90 W N 1.458 122.708 121.300 -0.084 0.000 2.181 90 W HA 0.211 4.960 4.660 0.148 0.000 0.335 90 W C 1.619 178.023 176.519 -0.191 0.000 1.310 90 W CA -0.226 57.052 57.345 -0.112 0.000 1.226 90 W CB 0.065 29.504 29.460 -0.035 0.000 1.155 90 W HN 0.745 nan 8.180 nan 0.000 0.565 91 T N 0.858 115.323 114.554 -0.148 0.000 2.803 91 T HA -0.253 4.185 4.350 0.147 0.000 0.269 91 T C 1.245 175.798 174.700 -0.245 0.000 1.052 91 T CA 1.455 63.195 62.100 -0.600 0.000 1.136 91 T CB -0.304 68.084 68.868 -0.800 0.000 0.864 91 T HN 0.443 nan 8.240 nan 0.000 0.467 92 H N 0.897 120.029 119.070 0.103 0.000 2.551 92 H HA 0.223 4.868 4.556 0.148 0.000 0.266 92 H C 0.702 176.116 175.328 0.144 0.000 0.977 92 H CA 0.247 56.362 56.048 0.112 0.000 1.163 92 H CB 0.098 29.886 29.762 0.044 0.000 1.381 92 H HN 0.521 nan 8.280 nan 0.000 0.581 93 E N 1.290 121.654 120.200 0.273 0.000 2.376 93 E HA -0.031 4.407 4.350 0.147 0.000 0.266 93 E C 1.096 177.840 176.600 0.240 0.000 1.009 93 E CA -0.188 56.356 56.400 0.239 0.000 0.902 93 E CB 1.316 31.167 29.700 0.252 0.000 0.972 93 E HN 0.008 nan 8.360 nan 0.000 0.439 94 K N 2.370 122.877 120.400 0.177 0.000 2.089 94 K HA -0.180 4.228 4.320 0.147 0.000 0.210 94 K C 1.428 178.116 176.600 0.147 0.000 1.048 94 K CA 1.460 57.837 56.287 0.150 0.000 0.926 94 K CB -0.390 32.174 32.500 0.107 0.000 0.714 94 K HN 0.453 nan 8.250 nan 0.000 0.448 95 N N -0.970 117.820 118.700 0.150 0.000 2.453 95 N HA -0.082 4.746 4.740 0.147 0.000 0.183 95 N C 1.153 176.743 175.510 0.135 0.000 1.041 95 N CA 1.025 54.151 53.050 0.126 0.000 0.900 95 N CB -0.285 38.276 38.487 0.123 0.000 0.961 95 N HN 0.541 nan 8.380 nan 0.000 0.443 96 W N 2.090 123.433 121.300 0.071 0.000 2.381 96 W HA -0.134 4.614 4.660 0.148 0.000 0.321 96 W C 2.362 178.935 176.519 0.089 0.000 1.196 96 W CA 1.524 58.906 57.345 0.063 0.000 1.304 96 W CB -0.443 29.032 29.460 0.025 0.000 1.166 96 W HN -0.147 nan 8.180 nan 0.000 0.473 97 K N 1.102 121.497 120.400 -0.008 0.000 2.063 97 K HA -0.240 4.168 4.320 0.147 0.000 0.208 97 K C 2.163 178.646 176.600 -0.196 0.000 1.048 97 K CA 2.213 58.358 56.287 -0.237 0.000 0.928 97 K CB -0.606 31.968 32.500 0.124 0.000 0.713 97 K HN 0.172 nan 8.250 nan 0.000 0.442 98 K N -0.479 119.878 120.400 -0.073 0.000 2.002 98 K HA -0.124 4.284 4.320 0.147 0.000 0.209 98 K C 1.950 178.508 176.600 -0.069 0.000 1.048 98 K CA 1.503 57.767 56.287 -0.039 0.000 0.930 98 K CB -0.340 32.168 32.500 0.013 0.000 0.714 98 K HN 0.181 nan 8.250 nan 0.000 0.438 99 A N 0.396 123.163 122.820 -0.088 0.000 1.933 99 A HA -0.210 4.198 4.320 0.147 0.000 0.218 99 A C 1.976 179.497 177.584 -0.105 0.000 1.175 99 A CA 1.924 53.927 52.037 -0.056 0.000 0.628 99 A CB -0.941 18.052 19.000 -0.012 0.000 0.814 99 A HN 0.666 nan 8.150 nan 0.000 0.444 100 H N 0.570 119.381 119.070 -0.432 0.000 2.319 100 H HA -0.128 4.519 4.556 0.151 0.000 0.299 100 H C 1.987 177.172 175.328 -0.237 0.000 1.092 100 H CA 2.228 57.993 56.048 -0.472 0.000 1.302 100 H CB -0.128 28.973 29.762 -1.101 0.000 1.373 100 H HN 0.411 nan 8.280 nan 0.000 0.497 101 N N 0.259 118.824 118.700 -0.225 0.000 2.069 101 N HA -0.138 4.690 4.740 0.147 0.000 0.191 101 N C 2.131 177.567 175.510 -0.123 0.000 1.031 101 N CA 1.646 54.599 53.050 -0.162 0.000 0.852 101 N CB -0.277 38.172 38.487 -0.062 0.000 1.018 101 N HN 0.467 nan 8.380 nan 0.000 0.423 102 I N 0.414 120.939 120.570 -0.074 0.000 2.252 102 I HA -0.175 4.083 4.170 0.147 0.000 0.245 102 I C 1.911 178.022 176.117 -0.010 0.000 1.102 102 I CA 0.817 62.102 61.300 -0.025 0.000 1.385 102 I CB -0.089 37.917 38.000 0.011 0.000 1.064 102 I HN 0.049 nan 8.210 nan 0.000 0.414 103 L N -0.511 120.723 121.223 0.017 0.000 2.270 103 L HA -0.121 4.307 4.340 0.147 0.000 0.210 103 L C 2.369 179.319 176.870 0.133 0.000 1.104 103 L CA 0.124 55.042 54.840 0.131 0.000 0.804 103 L CB -0.243 42.004 42.059 0.313 0.000 0.937 103 L HN 0.217 nan 8.230 nan 0.000 0.450 104 L N 1.128 122.331 121.223 -0.033 0.000 1.997 104 L HA -0.182 4.246 4.340 0.147 0.000 0.216 104 L C -0.170 176.705 176.870 0.007 0.000 1.074 104 L CA 2.455 57.265 54.840 -0.050 0.000 0.763 104 L CB -1.847 40.078 42.059 -0.223 0.000 0.890 104 L HN 0.164 nan 8.230 nan 0.000 0.434 105 P HA -0.092 nan 4.420 nan 0.000 0.220 105 P C 1.575 178.782 177.300 -0.154 0.000 1.148 105 P CA 1.241 64.289 63.100 -0.087 0.000 0.803 105 P CB -0.049 31.587 31.700 -0.107 0.000 0.782 106 S N -1.533 114.043 115.700 -0.206 0.000 2.515 106 S HA 0.042 4.600 4.470 0.147 0.000 0.231 106 S C 0.955 175.394 174.600 -0.267 0.000 0.987 106 S CA 0.653 58.627 58.200 -0.377 0.000 0.936 106 S CB -0.651 62.297 63.200 -0.421 0.000 0.766 106 S HN 0.119 nan 8.310 nan 0.000 0.528 107 F N 1.538 121.496 119.950 0.013 0.000 2.688 107 F HA 0.274 4.881 4.527 0.132 0.000 0.310 107 F C 1.233 177.069 175.800 0.060 0.000 1.098 107 F CA -0.690 57.350 58.000 0.067 0.000 1.228 107 F CB 0.007 38.998 39.000 -0.015 0.000 1.042 107 F HN 0.006 nan 8.300 nan 0.000 0.557 108 S N -0.474 115.313 115.700 0.145 0.000 2.589 108 S HA -0.002 4.556 4.470 0.147 0.000 0.265 108 S C 1.384 176.040 174.600 0.092 0.000 1.342 108 S CA -0.401 57.851 58.200 0.087 0.000 1.005 108 S CB 1.019 64.229 63.200 0.017 0.000 0.909 108 S HN 0.274 nan 8.310 nan 0.000 0.555 109 Q N 0.747 120.598 119.800 0.085 0.000 2.112 109 Q HA -0.234 4.194 4.340 0.147 0.000 0.206 109 Q C 2.282 178.327 176.000 0.074 0.000 0.987 109 Q CA 2.418 58.286 55.803 0.109 0.000 0.858 109 Q CB -0.645 28.162 28.738 0.114 0.000 0.905 109 Q HN 0.919 nan 8.270 nan 0.000 0.420 110 Q N -1.085 118.716 119.800 0.003 0.000 2.096 110 Q HA -0.184 4.244 4.340 0.147 0.000 0.204 110 Q C 1.796 177.670 176.000 -0.211 0.000 0.982 110 Q CA 1.651 57.391 55.803 -0.104 0.000 0.850 110 Q CB -0.354 28.332 28.738 -0.086 0.000 0.901 110 Q HN 0.508 nan 8.270 nan 0.000 0.422 111 A N 0.327 123.050 122.820 -0.162 0.000 2.070 111 A HA -0.158 4.250 4.320 0.147 0.000 0.220 111 A C 1.896 179.256 177.584 -0.373 0.000 1.159 111 A CA 1.197 53.071 52.037 -0.272 0.000 0.656 111 A CB -0.372 18.509 19.000 -0.197 0.000 0.800 111 A HN 0.412 nan 8.150 nan 0.000 0.453 112 M N 0.023 119.526 119.600 -0.160 0.000 2.358 112 M HA -0.113 4.455 4.480 0.147 0.000 0.264 112 M C 1.658 177.791 176.300 -0.278 0.000 1.064 112 M CA 1.249 56.485 55.300 -0.106 0.000 1.093 112 M CB -1.105 31.442 32.600 -0.087 0.000 1.401 112 M HN 0.451 nan 8.290 nan 0.000 0.440 113 K N -0.329 119.721 120.400 -0.583 0.000 2.097 113 K HA -0.080 4.328 4.320 0.147 0.000 0.206 113 K C 2.100 178.506 176.600 -0.323 0.000 1.049 113 K CA 1.379 57.255 56.287 -0.685 0.000 0.933 113 K CB -0.532 31.460 32.500 -0.846 0.000 0.717 113 K HN 0.468 nan 8.250 nan 0.000 0.442 114 G N 0.172 108.736 108.800 -0.393 0.000 2.448 114 G HA2 -0.188 3.860 3.960 0.147 0.000 0.218 114 G HA3 -0.188 3.860 3.960 0.147 0.000 0.218 114 G C 0.916 175.671 174.900 -0.242 0.000 1.135 114 G CA 0.486 45.375 45.100 -0.352 0.000 0.784 114 G HN 0.231 nan 8.290 nan 0.000 0.543 115 Y N -0.907 119.391 120.300 -0.004 0.000 2.510 115 Y HA 0.178 4.811 4.550 0.139 0.000 0.273 115 Y C 2.240 178.155 175.900 0.025 0.000 1.119 115 Y CA -0.301 57.808 58.100 0.016 0.000 1.286 115 Y CB -0.771 37.694 38.460 0.009 0.000 1.061 115 Y HN 0.384 nan 8.280 nan 0.000 0.542 116 H N 0.685 119.806 119.070 0.086 0.000 2.319 116 H HA -0.217 4.423 4.556 0.140 0.000 0.297 116 H C 2.296 177.696 175.328 0.120 0.000 1.097 116 H CA 2.094 58.233 56.048 0.152 0.000 1.285 116 H CB -0.085 29.805 29.762 0.213 0.000 1.368 116 H HN 0.237 nan 8.280 nan 0.000 0.495 117 A N 0.532 123.430 122.820 0.129 0.000 1.908 117 A HA -0.203 4.205 4.320 0.147 0.000 0.218 117 A C 2.331 179.915 177.584 -0.001 0.000 1.181 117 A CA 2.019 54.090 52.037 0.056 0.000 0.627 117 A CB -0.460 18.585 19.000 0.075 0.000 0.818 117 A HN 0.471 nan 8.150 nan 0.000 0.445 118 M N -1.172 118.446 119.600 0.029 0.000 2.254 118 M HA 0.028 4.596 4.480 0.147 0.000 0.265 118 M C 2.234 178.535 176.300 0.002 0.000 1.066 118 M CA 1.117 56.431 55.300 0.024 0.000 1.123 118 M CB -1.113 31.522 32.600 0.058 0.000 1.388 118 M HN 0.463 nan 8.290 nan 0.000 0.425 119 M N -0.570 119.015 119.600 -0.025 0.000 2.117 119 M HA -0.164 4.404 4.480 0.147 0.000 0.262 119 M C 2.193 178.431 176.300 -0.105 0.000 1.065 119 M CA 1.247 56.508 55.300 -0.064 0.000 1.114 119 M CB -0.566 31.977 32.600 -0.095 0.000 1.361 119 M HN 0.035 nan 8.290 nan 0.000 0.408 120 V N 0.600 120.403 119.914 -0.185 0.000 2.343 120 V HA -0.289 3.919 4.120 0.147 0.000 0.247 120 V C 2.184 178.233 176.094 -0.076 0.000 1.051 120 V CA 2.004 64.210 62.300 -0.157 0.000 1.036 120 V CB -0.793 30.926 31.823 -0.173 0.000 0.654 120 V HN 0.522 nan 8.190 nan 0.000 0.451 121 D N 0.442 120.814 120.400 -0.046 0.000 2.103 121 D HA -0.204 4.524 4.640 0.147 0.000 0.190 121 D C 2.050 178.347 176.300 -0.004 0.000 0.997 121 D CA 1.837 55.827 54.000 -0.018 0.000 0.833 121 D CB -0.013 40.786 40.800 -0.003 0.000 0.961 121 D HN 0.312 nan 8.370 nan 0.000 0.447 122 I N 1.319 121.902 120.570 0.022 0.000 2.315 122 I HA -0.147 4.111 4.170 0.147 0.000 0.248 122 I C 2.740 178.868 176.117 0.019 0.000 1.117 122 I CA 0.821 62.172 61.300 0.084 0.000 1.404 122 I CB -1.711 36.372 38.000 0.138 0.000 1.071 122 I HN -0.018 nan 8.210 nan 0.000 0.419 123 A N 0.931 123.729 122.820 -0.036 0.000 1.908 123 A HA -0.144 4.264 4.320 0.147 0.000 0.218 123 A C 2.574 180.055 177.584 -0.172 0.000 1.181 123 A CA 1.808 53.786 52.037 -0.098 0.000 0.627 123 A CB -1.002 17.948 19.000 -0.083 0.000 0.818 123 A HN 0.238 nan 8.150 nan 0.000 0.445 124 V N 0.086 119.915 119.914 -0.141 0.000 2.332 124 V HA -0.338 3.870 4.120 0.147 0.000 0.248 124 V C 2.653 178.604 176.094 -0.239 0.000 1.055 124 V CA 2.291 64.488 62.300 -0.171 0.000 1.038 124 V CB -0.900 30.856 31.823 -0.112 0.000 0.651 124 V HN 0.643 nan 8.190 nan 0.000 0.450 125 Q N -0.866 118.791 119.800 -0.240 0.000 2.124 125 Q HA -0.237 4.191 4.340 0.147 0.000 0.202 125 Q C 2.285 177.804 176.000 -0.803 0.000 0.977 125 Q CA 1.828 57.399 55.803 -0.387 0.000 0.850 125 Q CB -0.294 28.323 28.738 -0.200 0.000 0.901 125 Q HN 0.578 nan 8.270 nan 0.000 0.429 126 L N 0.035 120.747 121.223 -0.852 0.000 2.027 126 L HA -0.147 4.281 4.340 0.147 0.000 0.206 126 L C 2.145 178.487 176.870 -0.881 0.000 1.074 126 L CA 1.321 55.518 54.840 -1.073 0.000 0.745 126 L CB -0.394 41.228 42.059 -0.728 0.000 0.898 126 L HN -0.049 nan 8.230 nan 0.000 0.433 127 V N -0.225 119.371 119.914 -0.530 0.000 2.295 127 V HA -0.339 3.869 4.120 0.147 0.000 0.246 127 V C 2.586 178.620 176.094 -0.099 0.000 1.049 127 V CA 2.184 64.351 62.300 -0.220 0.000 1.024 127 V CB -0.724 30.963 31.823 -0.226 0.000 0.648 127 V HN 0.568 nan 8.190 nan 0.000 0.447 128 Q N -0.212 119.459 119.800 -0.214 0.000 2.096 128 Q HA -0.284 4.144 4.340 0.147 0.000 0.204 128 Q C 2.361 178.288 176.000 -0.122 0.000 0.982 128 Q CA 1.992 57.708 55.803 -0.145 0.000 0.850 128 Q CB -0.294 28.341 28.738 -0.172 0.000 0.901 128 Q HN 0.620 nan 8.270 nan 0.000 0.422 129 K N 0.144 120.390 120.400 -0.257 0.000 2.020 129 K HA -0.213 4.195 4.320 0.147 0.000 0.212 129 K C 1.672 178.322 176.600 0.084 0.000 1.050 129 K CA 1.771 57.962 56.287 -0.161 0.000 0.929 129 K CB -0.108 32.206 32.500 -0.311 0.000 0.714 129 K HN 0.225 nan 8.250 nan 0.000 0.443 130 W N 1.758 122.961 121.300 -0.163 0.000 2.388 130 W HA -0.054 4.696 4.660 0.151 0.000 0.294 130 W C 1.991 178.504 176.519 -0.010 0.000 1.212 130 W CA 0.413 57.638 57.345 -0.200 0.000 1.271 130 W CB -0.707 28.429 29.460 -0.539 0.000 1.126 130 W HN 0.232 nan 8.180 nan 0.000 0.535 131 E N 0.144 120.572 120.200 0.380 0.000 2.209 131 E HA -0.170 4.268 4.350 0.147 0.000 0.196 131 E C 1.794 178.468 176.600 0.123 0.000 0.993 131 E CA 1.133 57.701 56.400 0.280 0.000 0.819 131 E CB -0.306 29.474 29.700 0.134 0.000 0.745 131 E HN 0.383 nan 8.360 nan 0.000 0.477 132 R N 0.035 120.579 120.500 0.074 0.000 2.334 132 R HA 0.209 4.637 4.340 0.147 0.000 0.216 132 R C 0.596 176.901 176.300 0.008 0.000 0.905 132 R CA -0.205 55.908 56.100 0.022 0.000 1.064 132 R CB 0.237 30.533 30.300 -0.007 0.000 1.046 132 R HN 0.024 nan 8.270 nan 0.000 0.508 133 L N 1.946 123.175 121.223 0.011 0.000 2.456 133 L HA 0.041 4.469 4.340 0.147 0.000 0.272 133 L C 0.467 177.317 176.870 -0.033 0.000 1.189 133 L CA -0.092 54.729 54.840 -0.032 0.000 0.846 133 L CB 0.194 42.204 42.059 -0.082 0.000 1.111 133 L HN 0.152 nan 8.230 nan 0.000 0.475 134 N N 1.255 119.930 118.700 -0.042 0.000 2.381 134 N HA 0.100 4.928 4.740 0.147 0.000 0.254 134 N C 0.877 176.359 175.510 -0.047 0.000 1.264 134 N CA 0.255 53.284 53.050 -0.035 0.000 0.942 134 N CB 1.036 39.505 38.487 -0.030 0.000 1.190 134 N HN 0.740 nan 8.380 nan 0.000 0.495 135 A N 0.808 123.605 122.820 -0.037 0.000 1.917 135 A HA -0.235 4.173 4.320 0.147 0.000 0.219 135 A C 1.749 179.301 177.584 -0.053 0.000 1.182 135 A CA 2.584 54.596 52.037 -0.042 0.000 0.633 135 A CB -1.327 17.656 19.000 -0.029 0.000 0.819 135 A HN 0.854 nan 8.150 nan 0.000 0.448 136 D N -0.315 120.060 120.400 -0.042 0.000 2.340 136 D HA 0.254 4.982 4.640 0.147 0.000 0.220 136 D C 0.754 177.033 176.300 -0.035 0.000 1.039 136 D CA 0.504 54.485 54.000 -0.033 0.000 0.866 136 D CB -0.200 40.592 40.800 -0.014 0.000 0.913 136 D HN 0.759 nan 8.370 nan 0.000 0.523 137 E N 0.193 120.350 120.200 -0.072 0.000 2.280 137 E HA 0.460 4.898 4.350 0.147 0.000 0.264 137 E C 0.019 176.532 176.600 -0.145 0.000 1.064 137 E CA -0.632 55.703 56.400 -0.108 0.000 0.900 137 E CB 1.177 30.791 29.700 -0.143 0.000 1.123 137 E HN 0.744 nan 8.360 nan 0.000 0.418 138 H N -0.540 118.398 119.070 -0.221 0.000 2.906 138 H HA 0.551 5.195 4.556 0.146 0.000 0.337 138 H C -0.872 174.272 175.328 -0.306 0.000 1.257 138 H CA -1.037 54.818 56.048 -0.322 0.000 1.192 138 H CB 0.767 30.350 29.762 -0.299 0.000 1.912 138 H HN 0.305 nan 8.280 nan 0.000 0.573 139 I N 1.093 121.480 120.570 -0.305 0.000 2.404 139 I HA 0.132 4.390 4.170 0.147 0.000 0.293 139 I C -0.204 175.785 176.117 -0.212 0.000 0.992 139 I CA -0.519 60.526 61.300 -0.424 0.000 1.149 139 I CB 1.889 39.376 38.000 -0.855 0.000 1.315 139 I HN 0.458 nan 8.210 nan 0.000 0.446 140 E N 5.319 125.430 120.200 -0.147 0.000 2.001 140 E HA 0.135 4.573 4.350 0.147 0.000 0.279 140 E C 0.624 177.168 176.600 -0.094 0.000 1.045 140 E CA -0.281 56.065 56.400 -0.090 0.000 0.833 140 E CB 1.464 31.144 29.700 -0.033 0.000 1.077 140 E HN 0.448 nan 8.360 nan 0.000 0.397 141 V N 5.688 125.471 119.914 -0.219 0.000 2.223 141 V HA -0.173 4.035 4.120 0.147 0.000 0.244 141 V C -0.871 175.232 176.094 0.016 0.000 1.045 141 V CA 1.643 63.856 62.300 -0.145 0.000 1.000 141 V CB -1.127 30.459 31.823 -0.394 0.000 0.635 141 V HN 0.607 nan 8.190 nan 0.000 0.445 142 P HA -0.135 nan 4.420 nan 0.000 0.218 142 P C 1.346 178.667 177.300 0.035 0.000 1.149 142 P CA 1.363 64.466 63.100 0.005 0.000 0.817 142 P CB 0.056 31.725 31.700 -0.051 0.000 0.785 143 E N 0.053 120.269 120.200 0.027 0.000 2.058 143 E HA -0.176 4.262 4.350 0.147 0.000 0.194 143 E C 1.895 178.544 176.600 0.081 0.000 0.997 143 E CA 1.428 57.852 56.400 0.040 0.000 0.801 143 E CB -0.866 28.849 29.700 0.026 0.000 0.746 143 E HN 0.221 nan 8.360 nan 0.000 0.450 144 D N -0.714 119.778 120.400 0.153 0.000 2.149 144 D HA -0.084 4.644 4.640 0.147 0.000 0.201 144 D C 1.752 178.191 176.300 0.232 0.000 0.972 144 D CA 0.760 54.923 54.000 0.272 0.000 0.835 144 D CB -0.032 41.053 40.800 0.475 0.000 0.966 144 D HN 0.107 nan 8.370 nan 0.000 0.476 145 M N 0.322 120.036 119.600 0.189 0.000 2.159 145 M HA -0.091 4.477 4.480 0.147 0.000 0.263 145 M C 2.103 178.477 176.300 0.125 0.000 1.063 145 M CA 1.084 56.476 55.300 0.152 0.000 1.110 145 M CB -1.334 31.346 32.600 0.133 0.000 1.374 145 M HN -0.066 nan 8.290 nan 0.000 0.411 146 T N 0.350 114.967 114.554 0.105 0.000 2.777 146 T HA -0.083 4.356 4.350 0.147 0.000 0.266 146 T C 2.002 176.720 174.700 0.029 0.000 1.040 146 T CA 1.072 63.243 62.100 0.118 0.000 1.141 146 T CB -0.105 68.836 68.868 0.121 0.000 0.868 146 T HN 0.377 nan 8.240 nan 0.000 0.444 147 R N 0.460 120.921 120.500 -0.065 0.000 2.083 147 R HA -0.065 4.363 4.340 0.147 0.000 0.237 147 R C 2.472 178.619 176.300 -0.254 0.000 1.137 147 R CA 1.317 57.241 56.100 -0.293 0.000 0.951 147 R CB -0.739 29.196 30.300 -0.610 0.000 0.851 147 R HN 0.297 nan 8.270 nan 0.000 0.434 148 L N 0.973 122.187 121.223 -0.015 0.000 1.994 148 L HA -0.200 4.228 4.340 0.147 0.000 0.208 148 L C 2.554 179.501 176.870 0.129 0.000 1.071 148 L CA 2.440 57.373 54.840 0.155 0.000 0.745 148 L CB -0.699 41.487 42.059 0.212 0.000 0.892 148 L HN 0.312 nan 8.230 nan 0.000 0.431 149 T N -2.442 112.196 114.554 0.139 0.000 2.777 149 T HA -0.161 4.277 4.350 0.147 0.000 0.266 149 T C 2.007 176.826 174.700 0.198 0.000 1.040 149 T CA 1.503 63.717 62.100 0.190 0.000 1.141 149 T CB -0.898 68.093 68.868 0.206 0.000 0.868 149 T HN 0.374 nan 8.240 nan 0.000 0.444 150 L N 1.118 122.419 121.223 0.129 0.000 1.989 150 L HA -0.121 4.307 4.340 0.147 0.000 0.211 150 L C 2.728 179.724 176.870 0.210 0.000 1.071 150 L CA 1.957 56.837 54.840 0.067 0.000 0.749 150 L CB -0.679 41.268 42.059 -0.187 0.000 0.890 150 L HN 0.218 nan 8.230 nan 0.000 0.431 151 D N -0.921 119.577 120.400 0.163 0.000 2.117 151 D HA -0.155 4.573 4.640 0.147 0.000 0.197 151 D C 2.171 178.563 176.300 0.154 0.000 0.987 151 D CA 1.574 55.698 54.000 0.205 0.000 0.829 151 D CB -0.225 40.632 40.800 0.095 0.000 0.961 151 D HN 0.243 nan 8.370 nan 0.000 0.460 152 T N 0.460 115.113 114.554 0.165 0.000 2.708 152 T HA -0.075 4.363 4.350 0.147 0.000 0.266 152 T C 2.146 176.983 174.700 0.227 0.000 1.037 152 T CA 0.700 62.907 62.100 0.178 0.000 1.146 152 T CB -0.237 68.750 68.868 0.198 0.000 0.865 152 T HN 0.165 nan 8.240 nan 0.000 0.435 153 I N 1.201 121.928 120.570 0.260 0.000 2.315 153 I HA -0.049 4.209 4.170 0.147 0.000 0.248 153 I C 2.892 179.109 176.117 0.166 0.000 1.117 153 I CA 1.048 62.485 61.300 0.227 0.000 1.404 153 I CB -0.758 37.379 38.000 0.228 0.000 1.071 153 I HN 0.299 nan 8.210 nan 0.000 0.419 154 G N 1.245 110.132 108.800 0.146 0.000 2.446 154 G HA2 -0.260 3.788 3.960 0.147 0.000 0.217 154 G HA3 -0.260 3.788 3.960 0.147 0.000 0.217 154 G C 1.619 176.174 174.900 -0.575 0.000 1.168 154 G CA 0.677 45.579 45.100 -0.329 0.000 0.771 154 G HN 0.211 nan 8.290 nan 0.000 0.551 155 L N 0.432 121.504 121.223 -0.253 0.000 2.044 155 L HA 0.062 4.490 4.340 0.147 0.000 0.205 155 L C 2.830 179.647 176.870 -0.088 0.000 1.075 155 L CA 1.423 56.144 54.840 -0.198 0.000 0.747 155 L CB -0.705 41.299 42.059 -0.090 0.000 0.903 155 L HN 0.289 nan 8.230 nan 0.000 0.435 156 C N -0.548 118.765 119.300 0.022 0.000 2.450 156 C HA 0.070 4.618 4.460 0.147 0.000 0.279 156 C C 2.707 177.713 174.990 0.026 0.000 1.335 156 C CA 0.343 59.408 59.018 0.079 0.000 1.749 156 C CB -1.758 26.085 27.740 0.172 0.000 1.963 156 C HN 0.717 nan 8.230 nan 0.000 0.501 157 G N 0.463 109.293 108.800 0.050 0.000 2.394 157 G HA2 -0.025 4.023 3.960 0.147 0.000 0.214 157 G HA3 -0.025 4.023 3.960 0.147 0.000 0.214 157 G C 0.817 175.939 174.900 0.371 0.000 1.176 157 G CA 1.285 46.532 45.100 0.246 0.000 0.786 157 G HN 0.683 nan 8.290 nan 0.000 0.533 158 F N -2.934 117.026 119.950 0.017 0.000 2.656 158 F HA 0.437 5.050 4.527 0.144 0.000 0.363 158 F C 0.101 175.893 175.800 -0.014 0.000 1.313 158 F CA -0.798 57.197 58.000 -0.008 0.000 1.089 158 F CB -0.678 38.296 39.000 -0.042 0.000 1.247 158 F HN -0.016 nan 8.300 nan 0.000 0.509 159 N N 1.963 120.548 118.700 -0.192 0.000 2.716 159 N HA -0.311 4.517 4.740 0.147 0.000 0.250 159 N C -1.352 174.009 175.510 -0.249 0.000 1.033 159 N CA 0.924 53.868 53.050 -0.177 0.000 0.727 159 N CB -1.272 37.177 38.487 -0.063 0.000 0.950 159 N HN 0.818 nan 8.380 nan 0.000 0.541 160 Y N 0.093 119.975 120.300 -0.697 0.000 2.376 160 Y HA 0.517 5.154 4.550 0.145 0.000 0.340 160 Y C 0.054 175.494 175.900 -0.767 0.000 0.965 160 Y CA -1.003 56.658 58.100 -0.733 0.000 1.078 160 Y CB 1.027 38.896 38.460 -0.985 0.000 1.193 160 Y HN 0.008 nan 8.280 nan 0.000 0.452 161 R N 6.163 126.046 120.500 -1.029 0.000 2.215 161 R HA 0.200 4.628 4.340 0.147 0.000 0.336 161 R C -0.216 175.679 176.300 -0.675 0.000 0.996 161 R CA -0.349 55.348 56.100 -0.672 0.000 0.847 161 R CB 0.411 30.466 30.300 -0.409 0.000 1.127 161 R HN 0.742 nan 8.270 nan 0.000 0.465 162 F N 1.167 120.992 119.950 -0.209 0.000 2.502 162 F HA -0.064 4.550 4.527 0.144 0.000 0.298 162 F C 0.801 176.615 175.800 0.022 0.000 1.111 162 F CA 0.126 58.089 58.000 -0.062 0.000 1.445 162 F CB -0.132 38.839 39.000 -0.049 0.000 1.081 162 F HN 0.514 nan 8.300 nan 0.000 0.558 163 N N 0.239 119.021 118.700 0.138 0.000 2.714 163 N HA -0.212 4.616 4.740 0.147 0.000 0.252 163 N C 1.114 176.771 175.510 0.245 0.000 1.014 163 N CA 0.847 54.026 53.050 0.214 0.000 0.735 163 N CB -1.311 37.228 38.487 0.087 0.000 0.924 163 N HN 0.169 nan 8.380 nan 0.000 0.540 164 S N -0.924 114.822 115.700 0.077 0.000 2.419 164 S HA -0.042 4.516 4.470 0.147 0.000 0.233 164 S C 1.229 175.734 174.600 -0.158 0.000 1.016 164 S CA 0.691 58.830 58.200 -0.103 0.000 0.974 164 S CB -0.086 62.920 63.200 -0.324 0.000 0.786 164 S HN 0.443 nan 8.310 nan 0.000 0.492 165 F N -0.353 119.644 119.950 0.077 0.000 2.811 165 F HA 0.209 4.823 4.527 0.144 0.000 0.301 165 F C 0.852 176.523 175.800 -0.214 0.000 1.151 165 F CA -0.115 57.837 58.000 -0.080 0.000 1.412 165 F CB -0.472 38.426 39.000 -0.169 0.000 1.113 165 F HN 0.229 nan 8.300 nan 0.000 0.579 166 Y N -0.461 119.926 120.300 0.144 0.000 2.485 166 Y HA 0.309 4.947 4.550 0.145 0.000 0.260 166 Y C 0.483 176.422 175.900 0.065 0.000 1.173 166 Y CA -0.257 57.899 58.100 0.094 0.000 1.252 166 Y CB 0.219 38.720 38.460 0.069 0.000 1.123 166 Y HN -0.238 nan 8.280 nan 0.000 0.524 167 R N -0.511 120.082 120.500 0.155 0.000 2.725 167 R HA 0.233 4.661 4.340 0.147 0.000 0.277 167 R C -0.327 176.011 176.300 0.062 0.000 0.987 167 R CA -0.609 55.554 56.100 0.105 0.000 0.901 167 R CB 1.694 32.055 30.300 0.101 0.000 1.207 167 R HN 0.026 nan 8.270 nan 0.000 0.463 168 D N 0.573 121.002 120.400 0.047 0.000 2.197 168 D HA -0.065 4.663 4.640 0.147 0.000 0.212 168 D C -0.029 176.284 176.300 0.022 0.000 0.963 168 D CA 1.173 55.191 54.000 0.029 0.000 0.864 168 D CB 0.485 41.299 40.800 0.023 0.000 1.009 168 D HN 0.205 nan 8.370 nan 0.000 0.479 169 Q N 1.572 121.387 119.800 0.025 0.000 2.296 169 Q HA 0.329 4.757 4.340 0.147 0.000 0.257 169 Q C -2.272 173.747 176.000 0.032 0.000 0.942 169 Q CA -1.722 54.092 55.803 0.020 0.000 0.939 169 Q CB 1.385 30.133 28.738 0.015 0.000 1.198 169 Q HN 0.172 nan 8.270 nan 0.000 0.429 170 P HA -0.014 nan 4.420 nan 0.000 0.269 170 P C 0.049 177.414 177.300 0.107 0.000 1.217 170 P CA -0.349 62.780 63.100 0.047 0.000 0.783 170 P CB 0.334 32.034 31.700 -0.000 0.000 0.898 171 H N 3.346 122.462 119.070 0.076 0.000 3.152 171 H HA -0.073 4.572 4.556 0.148 0.000 0.319 171 H C -1.307 174.095 175.328 0.124 0.000 0.994 171 H CA -0.517 55.627 56.048 0.158 0.000 1.370 171 H CB 0.209 30.166 29.762 0.326 0.000 1.322 171 H HN 0.242 nan 8.280 nan 0.000 0.590 172 P HA -0.217 nan 4.420 nan 0.000 0.217 172 P C 1.613 179.055 177.300 0.236 0.000 1.151 172 P CA 1.314 64.484 63.100 0.117 0.000 0.849 172 P CB -0.268 31.449 31.700 0.028 0.000 0.787 173 F N 0.158 120.348 119.950 0.399 0.000 2.126 173 F HA -0.195 4.420 4.527 0.147 0.000 0.299 173 F C 2.112 177.896 175.800 -0.026 0.000 1.096 173 F CA 1.509 59.618 58.000 0.182 0.000 1.255 173 F CB -0.645 38.482 39.000 0.212 0.000 0.997 173 F HN -0.241 nan 8.300 nan 0.000 0.479 174 I N -0.490 120.159 120.570 0.131 0.000 2.252 174 I HA -0.289 3.969 4.170 0.147 0.000 0.245 174 I C 2.255 178.280 176.117 -0.153 0.000 1.102 174 I CA 1.637 62.859 61.300 -0.129 0.000 1.385 174 I CB -0.840 37.037 38.000 -0.204 0.000 1.064 174 I HN 0.135 nan 8.210 nan 0.000 0.414 175 T N -0.031 114.482 114.554 -0.068 0.000 2.720 175 T HA -0.170 4.268 4.350 0.147 0.000 0.268 175 T C 2.140 176.765 174.700 -0.124 0.000 1.037 175 T CA 1.857 63.912 62.100 -0.074 0.000 1.144 175 T CB -0.159 68.692 68.868 -0.029 0.000 0.864 175 T HN 0.261 nan 8.240 nan 0.000 0.444 176 S N 0.780 116.377 115.700 -0.171 0.000 2.368 176 S HA 0.026 4.584 4.470 0.147 0.000 0.224 176 S C 2.009 176.404 174.600 -0.340 0.000 1.029 176 S CA 0.918 58.979 58.200 -0.232 0.000 0.988 176 S CB -0.333 62.712 63.200 -0.258 0.000 0.838 176 S HN 0.432 nan 8.310 nan 0.000 0.462 177 M N 1.116 120.439 119.600 -0.461 0.000 2.086 177 M HA -0.102 4.466 4.480 0.147 0.000 0.261 177 M C 1.906 178.025 176.300 -0.302 0.000 1.067 177 M CA 1.559 56.562 55.300 -0.494 0.000 1.116 177 M CB -0.306 31.976 32.600 -0.530 0.000 1.348 177 M HN 0.168 nan 8.290 nan 0.000 0.407 178 V N 0.288 120.084 119.914 -0.198 0.000 2.358 178 V HA -0.255 3.953 4.120 0.147 0.000 0.246 178 V C 2.437 178.488 176.094 -0.071 0.000 1.047 178 V CA 2.021 64.268 62.300 -0.088 0.000 1.035 178 V CB -0.833 30.952 31.823 -0.063 0.000 0.658 178 V HN 0.524 nan 8.190 nan 0.000 0.452 179 R N -0.101 120.344 120.500 -0.093 0.000 2.092 179 R HA -0.117 4.311 4.340 0.147 0.000 0.231 179 R C 2.296 178.581 176.300 -0.024 0.000 1.119 179 R CA 1.497 57.566 56.100 -0.051 0.000 0.970 179 R CB -0.414 29.858 30.300 -0.047 0.000 0.864 179 R HN 0.508 nan 8.270 nan 0.000 0.440 180 A N 0.638 123.388 122.820 -0.117 0.000 1.898 180 A HA -0.139 4.269 4.320 0.147 0.000 0.216 180 A C 1.928 179.524 177.584 0.019 0.000 1.181 180 A CA 0.929 52.921 52.037 -0.076 0.000 0.620 180 A CB -0.490 18.121 19.000 -0.649 0.000 0.819 180 A HN 0.266 nan 8.150 nan 0.000 0.442 181 L N 0.376 121.545 121.223 -0.090 0.000 2.017 181 L HA -0.164 4.264 4.340 0.147 0.000 0.208 181 L C 2.051 179.003 176.870 0.136 0.000 1.073 181 L CA 2.498 57.433 54.840 0.158 0.000 0.745 181 L CB -1.127 41.010 42.059 0.130 0.000 0.894 181 L HN 0.579 nan 8.230 nan 0.000 0.432 182 D N -1.126 119.306 120.400 0.054 0.000 2.123 182 D HA -0.258 4.470 4.640 0.147 0.000 0.196 182 D C 2.097 178.381 176.300 -0.026 0.000 0.992 182 D CA 1.258 55.270 54.000 0.019 0.000 0.833 182 D CB 0.159 40.960 40.800 0.002 0.000 0.954 182 D HN 0.326 nan 8.370 nan 0.000 0.455 183 E N 0.092 120.266 120.200 -0.043 0.000 2.072 183 E HA -0.070 4.368 4.350 0.147 0.000 0.191 183 E C 1.883 178.282 176.600 -0.334 0.000 0.985 183 E CA 1.544 57.818 56.400 -0.209 0.000 0.801 183 E CB -0.669 28.876 29.700 -0.258 0.000 0.750 183 E HN 0.276 nan 8.360 nan 0.000 0.452 184 A N 0.871 123.606 122.820 -0.142 0.000 1.978 184 A HA -0.171 4.237 4.320 0.147 0.000 0.220 184 A C 2.343 179.878 177.584 -0.081 0.000 1.170 184 A CA 1.777 53.762 52.037 -0.087 0.000 0.636 184 A CB -0.640 18.559 19.000 0.331 0.000 0.810 184 A HN 0.463 nan 8.150 nan 0.000 0.448 185 M N -0.304 119.291 119.600 -0.010 0.000 2.099 185 M HA -0.137 4.431 4.480 0.147 0.000 0.262 185 M C 1.426 177.678 176.300 -0.081 0.000 1.067 185 M CA 1.684 56.986 55.300 0.003 0.000 1.124 185 M CB -0.545 32.075 32.600 0.034 0.000 1.353 185 M HN 0.397 nan 8.290 nan 0.000 0.410 186 N N 0.962 119.577 118.700 -0.142 0.000 2.223 186 N HA -0.144 4.684 4.740 0.147 0.000 0.185 186 N C 1.401 176.743 175.510 -0.279 0.000 1.016 186 N CA 1.145 54.089 53.050 -0.177 0.000 0.863 186 N CB -0.399 37.985 38.487 -0.172 0.000 0.983 186 N HN 0.439 nan 8.380 nan 0.000 0.429 187 K N 0.532 120.663 120.400 -0.449 0.000 2.280 187 K HA 0.012 4.420 4.320 0.147 0.000 0.202 187 K C 1.830 178.217 176.600 -0.355 0.000 1.047 187 K CA 0.460 56.359 56.287 -0.646 0.000 0.942 187 K CB -0.051 31.632 32.500 -1.362 0.000 0.739 187 K HN 0.182 nan 8.250 nan 0.000 0.457 188 L N 0.395 121.541 121.223 -0.129 0.000 2.156 188 L HA -0.178 4.250 4.340 0.147 0.000 0.208 188 L C 2.534 179.424 176.870 0.034 0.000 1.095 188 L CA 1.523 56.421 54.840 0.097 0.000 0.770 188 L CB -0.329 41.803 42.059 0.122 0.000 0.914 188 L HN 0.282 nan 8.230 nan 0.000 0.439 189 Q N 0.346 120.125 119.800 -0.035 0.000 2.172 189 Q HA 0.138 4.566 4.340 0.147 0.000 0.217 189 Q C 0.780 176.745 176.000 -0.058 0.000 0.832 189 Q CA -0.217 55.570 55.803 -0.027 0.000 1.010 189 Q CB -0.048 28.677 28.738 -0.023 0.000 1.133 189 Q HN 0.336 nan 8.270 nan 0.000 0.489 190 R N 0.366 120.798 120.500 -0.112 0.000 2.204 190 R HA 0.591 5.019 4.340 0.147 0.000 0.341 190 R C 1.017 177.265 176.300 -0.086 0.000 1.035 190 R CA 0.550 56.546 56.100 -0.173 0.000 0.887 190 R CB 0.778 30.838 30.300 -0.399 0.000 1.114 190 R HN 0.346 nan 8.270 nan 0.000 0.473 191 A N 4.279 127.090 122.820 -0.015 0.000 1.930 191 A HA -0.065 4.344 4.320 0.147 0.000 0.217 191 A C 0.338 177.943 177.584 0.035 0.000 1.175 191 A CA 0.984 53.031 52.037 0.017 0.000 0.627 191 A CB 0.084 19.102 19.000 0.029 0.000 0.815 191 A HN 0.719 nan 8.150 nan 0.000 0.443 192 N N -0.220 118.527 118.700 0.078 0.000 2.841 192 N HA 0.210 5.038 4.740 0.147 0.000 0.257 192 N C -2.490 173.116 175.510 0.159 0.000 1.396 192 N CA -1.207 51.911 53.050 0.115 0.000 0.823 192 N CB 1.204 39.770 38.487 0.131 0.000 1.162 192 N HN 0.220 nan 8.380 nan 0.000 0.503 193 P HA -0.092 nan 4.420 nan 0.000 0.220 193 P C 0.871 178.231 177.300 0.101 0.000 1.148 193 P CA 1.353 64.420 63.100 -0.055 0.000 0.803 193 P CB 0.182 31.834 31.700 -0.080 0.000 0.782 194 D N -0.415 120.051 120.400 0.109 0.000 2.347 194 D HA -0.075 4.653 4.640 0.147 0.000 0.213 194 D C 0.845 177.216 176.300 0.119 0.000 0.985 194 D CA -0.019 54.041 54.000 0.101 0.000 0.879 194 D CB -0.642 40.196 40.800 0.064 0.000 0.919 194 D HN 0.136 nan 8.370 nan 0.000 0.526 195 D N 0.274 120.774 120.400 0.167 0.000 2.531 195 D HA -0.023 4.705 4.640 0.147 0.000 0.239 195 D C -1.451 174.852 176.300 0.005 0.000 1.144 195 D CA -1.341 52.702 54.000 0.071 0.000 0.869 195 D CB 1.635 42.456 40.800 0.035 0.000 1.160 195 D HN 0.049 nan 8.370 nan 0.000 0.484 196 P HA -0.108 nan 4.420 nan 0.000 0.223 196 P C 0.752 177.984 177.300 -0.114 0.000 1.144 196 P CA 0.891 63.963 63.100 -0.046 0.000 0.783 196 P CB 0.131 31.807 31.700 -0.041 0.000 0.771 197 A N -2.041 120.619 122.820 -0.268 0.000 2.216 197 A HA -0.133 4.275 4.320 0.147 0.000 0.214 197 A C 1.245 178.576 177.584 -0.422 0.000 1.160 197 A CA 1.025 52.825 52.037 -0.395 0.000 0.725 197 A CB -1.404 17.260 19.000 -0.560 0.000 0.784 197 A HN 0.290 nan 8.150 nan 0.000 0.472 198 Y N -1.323 118.963 120.300 -0.023 0.000 2.481 198 Y HA 0.061 4.700 4.550 0.147 0.000 0.247 198 Y C 1.339 177.227 175.900 -0.020 0.000 1.151 198 Y CA -0.499 57.581 58.100 -0.033 0.000 1.238 198 Y CB 0.418 38.849 38.460 -0.049 0.000 1.179 198 Y HN 0.201 nan 8.280 nan 0.000 0.524 199 D N 0.992 121.446 120.400 0.089 0.000 2.123 199 D HA -0.198 4.530 4.640 0.147 0.000 0.196 199 D C 1.989 178.326 176.300 0.062 0.000 0.992 199 D CA 1.493 55.532 54.000 0.065 0.000 0.833 199 D CB 0.028 40.848 40.800 0.033 0.000 0.954 199 D HN 0.323 nan 8.370 nan 0.000 0.455 200 E N 1.101 121.330 120.200 0.048 0.000 2.047 200 E HA -0.152 4.286 4.350 0.147 0.000 0.191 200 E C 1.548 178.186 176.600 0.064 0.000 0.987 200 E CA 1.304 57.730 56.400 0.045 0.000 0.799 200 E CB -0.359 29.356 29.700 0.025 0.000 0.752 200 E HN 0.200 nan 8.360 nan 0.000 0.449 201 N N 0.319 119.068 118.700 0.081 0.000 2.061 201 N HA -0.163 4.665 4.740 0.147 0.000 0.193 201 N C 1.616 177.177 175.510 0.085 0.000 1.030 201 N CA 1.905 54.999 53.050 0.073 0.000 0.856 201 N CB -0.131 38.400 38.487 0.073 0.000 1.023 201 N HN 0.144 nan 8.380 nan 0.000 0.424 202 K N 0.359 120.812 120.400 0.088 0.000 2.026 202 K HA -0.092 4.316 4.320 0.147 0.000 0.208 202 K C 2.123 178.816 176.600 0.155 0.000 1.048 202 K CA 0.834 57.196 56.287 0.125 0.000 0.929 202 K CB -0.106 32.452 32.500 0.097 0.000 0.713 202 K HN 0.153 nan 8.250 nan 0.000 0.439 203 R N 1.222 121.785 120.500 0.104 0.000 2.083 203 R HA -0.226 4.202 4.340 0.147 0.000 0.237 203 R C 2.375 178.726 176.300 0.084 0.000 1.137 203 R CA 1.907 58.055 56.100 0.081 0.000 0.951 203 R CB -0.106 30.227 30.300 0.054 0.000 0.851 203 R HN 0.106 nan 8.270 nan 0.000 0.434 204 Q N -0.076 119.778 119.800 0.091 0.000 2.084 204 Q HA -0.175 4.253 4.340 0.147 0.000 0.202 204 Q C 1.752 177.823 176.000 0.119 0.000 0.978 204 Q CA 1.736 57.587 55.803 0.080 0.000 0.844 204 Q CB -0.531 28.247 28.738 0.067 0.000 0.898 204 Q HN 0.351 nan 8.270 nan 0.000 0.426 205 F N 0.570 120.512 119.950 -0.014 0.000 2.126 205 F HA -0.215 4.399 4.527 0.146 0.000 0.299 205 F C 1.998 177.799 175.800 0.002 0.000 1.096 205 F CA 1.680 59.673 58.000 -0.013 0.000 1.255 205 F CB -0.249 38.755 39.000 0.007 0.000 0.997 205 F HN 0.164 nan 8.300 nan 0.000 0.479 206 Q N 0.161 119.986 119.800 0.041 0.000 2.119 206 Q HA -0.218 4.210 4.340 0.147 0.000 0.201 206 Q C 2.270 178.227 176.000 -0.072 0.000 0.972 206 Q CA 1.650 57.421 55.803 -0.053 0.000 0.847 206 Q CB -0.685 28.069 28.738 0.026 0.000 0.903 206 Q HN 0.626 nan 8.270 nan 0.000 0.433 207 E N 0.618 120.798 120.200 -0.034 0.000 2.077 207 E HA -0.188 4.250 4.350 0.147 0.000 0.193 207 E C 1.052 177.603 176.600 -0.081 0.000 0.989 207 E CA 1.150 57.527 56.400 -0.039 0.000 0.800 207 E CB 0.220 29.911 29.700 -0.014 0.000 0.746 207 E HN 0.231 nan 8.360 nan 0.000 0.452 208 D N 0.332 120.663 120.400 -0.114 0.000 2.149 208 D HA -0.101 4.627 4.640 0.147 0.000 0.201 208 D C 2.061 178.207 176.300 -0.256 0.000 0.972 208 D CA 0.718 54.611 54.000 -0.178 0.000 0.835 208 D CB -0.108 40.589 40.800 -0.173 0.000 0.966 208 D HN 0.314 nan 8.370 nan 0.000 0.476 209 I N 0.736 121.127 120.570 -0.298 0.000 2.226 209 I HA -0.275 3.983 4.170 0.147 0.000 0.245 209 I C 2.542 178.580 176.117 -0.132 0.000 1.100 209 I CA 0.935 62.086 61.300 -0.248 0.000 1.374 209 I CB -0.139 37.696 38.000 -0.276 0.000 1.057 209 I HN -0.094 nan 8.210 nan 0.000 0.413 210 K N 0.510 120.848 120.400 -0.104 0.000 2.057 210 K HA -0.097 4.311 4.320 0.147 0.000 0.207 210 K C 1.984 178.560 176.600 -0.041 0.000 1.049 210 K CA 1.246 57.499 56.287 -0.056 0.000 0.931 210 K CB -0.628 31.849 32.500 -0.039 0.000 0.714 210 K HN 0.268 nan 8.250 nan 0.000 0.440 211 V N 1.136 121.016 119.914 -0.057 0.000 2.343 211 V HA -0.261 3.947 4.120 0.147 0.000 0.247 211 V C 2.507 178.615 176.094 0.022 0.000 1.051 211 V CA 2.460 64.749 62.300 -0.018 0.000 1.036 211 V CB -0.475 31.322 31.823 -0.042 0.000 0.654 211 V HN 0.472 nan 8.190 nan 0.000 0.451 212 M N -0.307 119.237 119.600 -0.094 0.000 2.077 212 M HA -0.146 4.422 4.480 0.147 0.000 0.261 212 M C 2.207 178.577 176.300 0.118 0.000 1.070 212 M CA 1.776 57.050 55.300 -0.045 0.000 1.125 212 M CB -0.654 31.777 32.600 -0.281 0.000 1.339 212 M HN 0.355 nan 8.290 nan 0.000 0.409 213 N N 0.879 119.586 118.700 0.012 0.000 2.069 213 N HA -0.164 4.664 4.740 0.147 0.000 0.191 213 N C 1.226 176.722 175.510 -0.024 0.000 1.031 213 N CA 1.467 54.503 53.050 -0.024 0.000 0.852 213 N CB -0.663 37.796 38.487 -0.047 0.000 1.018 213 N HN 0.283 nan 8.380 nan 0.000 0.423 214 D N 0.503 120.904 120.400 0.000 0.000 2.104 214 D HA -0.126 4.602 4.640 0.147 0.000 0.194 214 D C 2.067 178.367 176.300 -0.000 0.000 0.994 214 D CA 0.514 54.514 54.000 0.001 0.000 0.830 214 D CB -0.499 40.310 40.800 0.016 0.000 0.959 214 D HN 0.118 nan 8.370 nan 0.000 0.452 215 L N 0.592 121.842 121.223 0.045 0.000 1.994 215 L HA -0.156 4.272 4.340 0.147 0.000 0.208 215 L C 2.286 179.065 176.870 -0.152 0.000 1.071 215 L CA 1.406 56.233 54.840 -0.022 0.000 0.745 215 L CB -0.500 41.584 42.059 0.042 0.000 0.892 215 L HN -0.099 nan 8.230 nan 0.000 0.431 216 V N -0.176 119.641 119.914 -0.162 0.000 2.343 216 V HA -0.273 3.935 4.120 0.147 0.000 0.247 216 V C 2.279 178.240 176.094 -0.223 0.000 1.051 216 V CA 1.892 64.004 62.300 -0.314 0.000 1.036 216 V CB -0.883 30.755 31.823 -0.308 0.000 0.654 216 V HN 0.443 nan 8.190 nan 0.000 0.451 217 D N 0.049 120.361 120.400 -0.148 0.000 2.123 217 D HA -0.193 4.535 4.640 0.147 0.000 0.196 217 D C 2.141 178.389 176.300 -0.088 0.000 0.992 217 D CA 1.572 55.502 54.000 -0.118 0.000 0.833 217 D CB -0.254 40.489 40.800 -0.095 0.000 0.954 217 D HN 0.475 nan 8.370 nan 0.000 0.455 218 K N 0.627 120.983 120.400 -0.073 0.000 2.032 218 K HA -0.137 4.271 4.320 0.147 0.000 0.209 218 K C 2.213 178.786 176.600 -0.044 0.000 1.048 218 K CA 1.001 57.260 56.287 -0.046 0.000 0.927 218 K CB -0.236 32.248 32.500 -0.027 0.000 0.712 218 K HN 0.077 nan 8.250 nan 0.000 0.441 219 I N 1.133 121.660 120.570 -0.073 0.000 2.179 219 I HA -0.291 3.967 4.170 0.147 0.000 0.242 219 I C 2.278 178.380 176.117 -0.025 0.000 1.088 219 I CA 1.216 62.497 61.300 -0.032 0.000 1.357 219 I CB -0.201 37.786 38.000 -0.021 0.000 1.051 219 I HN 0.196 nan 8.210 nan 0.000 0.409 220 I N 0.686 121.214 120.570 -0.070 0.000 2.163 220 I HA -0.329 3.929 4.170 0.147 0.000 0.243 220 I C 2.806 178.903 176.117 -0.033 0.000 1.085 220 I CA 1.504 62.772 61.300 -0.055 0.000 1.347 220 I CB -0.601 37.348 38.000 -0.086 0.000 1.044 220 I HN 0.205 nan 8.210 nan 0.000 0.408 221 A N 0.605 123.404 122.820 -0.036 0.000 1.883 221 A HA -0.257 4.151 4.320 0.147 0.000 0.217 221 A C 1.974 179.551 177.584 -0.011 0.000 1.186 221 A CA 2.217 54.240 52.037 -0.023 0.000 0.624 221 A CB -0.699 18.286 19.000 -0.024 0.000 0.822 221 A HN 0.355 nan 8.150 nan 0.000 0.444 222 D N -0.809 119.588 120.400 -0.005 0.000 2.123 222 D HA -0.169 4.559 4.640 0.147 0.000 0.196 222 D C 2.093 178.397 176.300 0.007 0.000 0.992 222 D CA 1.623 55.626 54.000 0.005 0.000 0.833 222 D CB -0.288 40.522 40.800 0.017 0.000 0.954 222 D HN 0.370 nan 8.370 nan 0.000 0.455 223 R N 1.251 121.756 120.500 0.008 0.000 2.081 223 R HA -0.043 4.385 4.340 0.147 0.000 0.235 223 R C 1.928 178.229 176.300 0.001 0.000 1.131 223 R CA 1.401 57.506 56.100 0.009 0.000 0.960 223 R CB -0.091 30.219 30.300 0.015 0.000 0.856 223 R HN 0.081 nan 8.270 nan 0.000 0.436 224 K N -0.589 119.810 120.400 -0.002 0.000 2.097 224 K HA -0.029 4.379 4.320 0.147 0.000 0.206 224 K C 2.002 178.600 176.600 -0.003 0.000 1.049 224 K CA 1.331 57.615 56.287 -0.004 0.000 0.933 224 K CB -0.130 32.366 32.500 -0.007 0.000 0.717 224 K HN 0.254 nan 8.250 nan 0.000 0.442 225 A N 1.278 124.096 122.820 -0.003 0.000 1.929 225 A HA -0.135 4.273 4.320 0.147 0.000 0.216 225 A C 2.185 179.768 177.584 -0.002 0.000 1.176 225 A CA 1.847 53.883 52.037 -0.002 0.000 0.628 225 A CB -0.470 18.529 19.000 -0.002 0.000 0.816 225 A HN 0.367 nan 8.150 nan 0.000 0.444 226 S N -1.784 113.915 115.700 -0.001 0.000 2.414 226 S HA 0.291 4.849 4.470 0.147 0.000 0.227 226 S C 1.739 176.336 174.600 -0.004 0.000 1.022 226 S CA 1.408 59.607 58.200 -0.002 0.000 0.958 226 S CB -0.468 62.732 63.200 -0.000 0.000 0.797 226 S HN 1.904 nan 8.310 nan 0.000 0.493 227 G N 0.412 109.210 108.800 -0.004 0.000 2.212 227 G HA2 -0.243 3.805 3.960 0.147 0.000 0.266 227 G HA3 -0.243 3.805 3.960 0.147 0.000 0.266 227 G C 0.214 175.109 174.900 -0.008 0.000 0.978 227 G CA 0.884 45.981 45.100 -0.006 0.000 0.632 227 G HN 1.304 nan 8.290 nan 0.000 0.537 228 E N 0.965 121.160 120.200 -0.008 0.000 2.568 228 E HA 0.395 4.833 4.350 0.147 0.000 0.262 228 E C 0.405 176.994 176.600 -0.017 0.000 0.961 228 E CA 0.760 57.153 56.400 -0.012 0.000 0.945 228 E CB 0.096 29.790 29.700 -0.010 0.000 0.924 228 E HN 0.554 nan 8.360 nan 0.000 0.467 229 Q N 1.165 120.950 119.800 -0.024 0.000 2.322 229 Q HA 0.571 4.999 4.340 0.147 0.000 0.265 229 Q C -0.735 175.238 176.000 -0.045 0.000 0.985 229 Q CA -0.559 55.221 55.803 -0.038 0.000 0.849 229 Q CB 1.873 30.587 28.738 -0.039 0.000 1.274 229 Q HN 0.598 nan 8.270 nan 0.000 0.449 230 S N 0.714 116.378 115.700 -0.059 0.000 2.751 230 S HA 0.381 4.939 4.470 0.147 0.000 0.310 230 S C -0.212 174.333 174.600 -0.091 0.000 1.128 230 S CA -0.750 57.417 58.200 -0.055 0.000 0.931 230 S CB 0.961 64.142 63.200 -0.031 0.000 1.177 230 S HN 0.438 nan 8.310 nan 0.000 0.530 231 D N 2.083 122.451 120.400 -0.053 0.000 2.434 231 D HA 0.149 4.877 4.640 0.147 0.000 0.232 231 D C -0.303 176.031 176.300 0.057 0.000 1.166 231 D CA 0.107 54.077 54.000 -0.050 0.000 0.830 231 D CB -0.306 40.485 40.800 -0.015 0.000 0.960 231 D HN 0.516 nan 8.370 nan 0.000 0.497 232 D N -1.327 119.082 120.400 0.016 0.000 2.449 232 D HA 0.140 4.868 4.640 0.147 0.000 0.250 232 D C 1.397 177.778 176.300 0.135 0.000 1.050 232 D CA -0.817 53.270 54.000 0.145 0.000 1.024 232 D CB 0.998 41.852 40.800 0.090 0.000 1.218 232 D HN -0.143 nan 8.370 nan 0.000 0.566 233 L N -0.488 120.854 121.223 0.198 0.000 2.083 233 L HA -0.119 4.309 4.340 0.147 0.000 0.209 233 L C 2.251 179.239 176.870 0.196 0.000 1.083 233 L CA 0.672 55.642 54.840 0.215 0.000 0.752 233 L CB -0.453 41.673 42.059 0.113 0.000 0.899 233 L HN 0.367 nan 8.230 nan 0.000 0.433 234 L N -0.535 120.785 121.223 0.162 0.000 2.012 234 L HA -0.210 4.218 4.340 0.147 0.000 0.210 234 L C 2.437 179.342 176.870 0.057 0.000 1.073 234 L CA 2.153 57.064 54.840 0.118 0.000 0.748 234 L CB -0.942 41.194 42.059 0.129 0.000 0.891 234 L HN 0.154 nan 8.230 nan 0.000 0.431 235 T N -1.065 113.482 114.554 -0.013 0.000 2.720 235 T HA -0.191 4.247 4.350 0.147 0.000 0.268 235 T C 1.775 176.441 174.700 -0.056 0.000 1.037 235 T CA 1.605 63.658 62.100 -0.078 0.000 1.144 235 T CB -0.445 68.321 68.868 -0.171 0.000 0.864 235 T HN 0.466 nan 8.240 nan 0.000 0.444 236 H N 0.699 119.799 119.070 0.049 0.000 2.352 236 H HA 0.074 4.719 4.556 0.148 0.000 0.299 236 H C 2.289 177.642 175.328 0.041 0.000 1.097 236 H CA 1.196 57.265 56.048 0.035 0.000 1.311 236 H CB -0.407 29.374 29.762 0.031 0.000 1.377 236 H HN 0.378 nan 8.280 nan 0.000 0.504 237 M N -0.095 119.611 119.600 0.177 0.000 2.254 237 M HA -0.066 4.502 4.480 0.147 0.000 0.265 237 M C 2.309 178.654 176.300 0.075 0.000 1.066 237 M CA 0.831 56.206 55.300 0.124 0.000 1.123 237 M CB 0.008 32.685 32.600 0.128 0.000 1.388 237 M HN 0.117 nan 8.290 nan 0.000 0.425 238 L N -0.002 121.255 121.223 0.057 0.000 2.156 238 L HA -0.168 4.260 4.340 0.147 0.000 0.208 238 L C 1.707 178.596 176.870 0.032 0.000 1.095 238 L CA 0.786 55.645 54.840 0.032 0.000 0.770 238 L CB -0.482 41.587 42.059 0.018 0.000 0.914 238 L HN 0.348 nan 8.230 nan 0.000 0.439 239 N N -0.245 118.481 118.700 0.042 0.000 2.356 239 N HA 0.039 4.867 4.740 0.147 0.000 0.178 239 N C 0.887 176.423 175.510 0.045 0.000 1.075 239 N CA 0.409 53.482 53.050 0.038 0.000 0.889 239 N CB 0.010 38.519 38.487 0.037 0.000 0.999 239 N HN 0.138 nan 8.380 nan 0.000 0.464 240 G N 1.015 109.851 108.800 0.059 0.000 2.442 240 G HA2 0.270 4.318 3.960 0.147 0.000 0.249 240 G HA3 0.270 4.318 3.960 0.147 0.000 0.249 240 G C -0.101 174.818 174.900 0.032 0.000 1.263 240 G CA -0.143 44.986 45.100 0.048 0.000 0.846 240 G HN -0.098 nan 8.290 nan 0.000 0.555 241 K N 1.566 121.979 120.400 0.022 0.000 2.324 241 K HA 0.221 4.629 4.320 0.147 0.000 0.253 241 K C -0.934 175.673 176.600 0.011 0.000 0.932 241 K CA -0.977 55.320 56.287 0.017 0.000 0.799 241 K CB 2.467 34.976 32.500 0.015 0.000 1.154 241 K HN 0.571 nan 8.250 nan 0.000 0.425 242 D N 4.114 124.521 120.400 0.011 0.000 2.434 242 D HA 0.004 4.732 4.640 0.147 0.000 0.252 242 D C -1.218 175.086 176.300 0.008 0.000 1.185 242 D CA -1.567 52.437 54.000 0.006 0.000 0.886 242 D CB 0.973 41.779 40.800 0.011 0.000 1.148 242 D HN 0.139 nan 8.370 nan 0.000 0.483 243 P HA -0.196 nan 4.420 nan 0.000 0.217 243 P C 1.111 178.420 177.300 0.014 0.000 1.148 243 P CA 1.037 64.141 63.100 0.007 0.000 0.828 243 P CB 0.346 32.049 31.700 0.004 0.000 0.783 244 E N -0.108 120.103 120.200 0.019 0.000 2.046 244 E HA -0.111 4.327 4.350 0.147 0.000 0.190 244 E C 1.644 178.259 176.600 0.025 0.000 0.982 244 E CA 2.111 58.526 56.400 0.026 0.000 0.800 244 E CB 0.010 29.731 29.700 0.034 0.000 0.756 244 E HN 0.298 nan 8.360 nan 0.000 0.449 245 T N -4.511 110.057 114.554 0.024 0.000 2.969 245 T HA 0.302 4.740 4.350 0.147 0.000 0.250 245 T C 1.422 176.134 174.700 0.020 0.000 1.021 245 T CA 0.635 62.749 62.100 0.024 0.000 1.003 245 T CB 0.863 69.747 68.868 0.027 0.000 1.040 245 T HN 0.305 nan 8.240 nan 0.000 0.492 246 G N 1.554 110.365 108.800 0.018 0.000 2.159 246 G HA2 -0.230 3.818 3.960 0.147 0.000 0.256 246 G HA3 -0.230 3.818 3.960 0.147 0.000 0.256 246 G C -0.257 174.653 174.900 0.017 0.000 0.977 246 G CA 0.159 45.269 45.100 0.015 0.000 0.652 246 G HN 0.676 nan 8.290 nan 0.000 0.531 247 E N 1.565 121.776 120.200 0.019 0.000 2.301 247 E HA 0.447 4.885 4.350 0.147 0.000 0.275 247 E C -2.080 174.533 176.600 0.021 0.000 1.030 247 E CA -1.667 54.745 56.400 0.021 0.000 0.852 247 E CB 1.612 31.326 29.700 0.024 0.000 1.060 247 E HN 0.276 nan 8.360 nan 0.000 0.401 248 P HA 0.157 nan 4.420 nan 0.000 0.280 248 P C -0.489 176.827 177.300 0.027 0.000 1.272 248 P CA -0.524 62.590 63.100 0.024 0.000 0.819 248 P CB 0.823 32.536 31.700 0.022 0.000 1.122 249 L N 1.076 122.317 121.223 0.031 0.000 2.456 249 L HA 0.112 4.540 4.340 0.147 0.000 0.272 249 L C 1.025 177.909 176.870 0.024 0.000 1.189 249 L CA -0.121 54.738 54.840 0.033 0.000 0.846 249 L CB -0.367 41.716 42.059 0.040 0.000 1.111 249 L HN 0.485 nan 8.230 nan 0.000 0.475 250 D N 0.065 120.479 120.400 0.023 0.000 2.358 250 D HA 0.032 4.760 4.640 0.147 0.000 0.244 250 D C 0.366 176.662 176.300 -0.008 0.000 1.163 250 D CA -0.598 53.408 54.000 0.011 0.000 0.945 250 D CB 0.830 41.640 40.800 0.017 0.000 1.152 250 D HN 0.374 nan 8.370 nan 0.000 0.451 251 D N -0.195 120.190 120.400 -0.024 0.000 2.149 251 D HA -0.208 4.520 4.640 0.147 0.000 0.198 251 D C 1.509 177.751 176.300 -0.097 0.000 0.990 251 D CA 1.124 55.093 54.000 -0.053 0.000 0.839 251 D CB -0.140 40.629 40.800 -0.052 0.000 0.948 251 D HN 0.763 nan 8.370 nan 0.000 0.460 252 E N 0.477 120.618 120.200 -0.099 0.000 2.072 252 E HA -0.180 4.258 4.350 0.147 0.000 0.191 252 E C 1.930 178.403 176.600 -0.212 0.000 0.985 252 E CA 0.689 56.971 56.400 -0.196 0.000 0.801 252 E CB -0.014 29.609 29.700 -0.128 0.000 0.750 252 E HN 0.157 nan 8.360 nan 0.000 0.452 253 N N 0.707 119.395 118.700 -0.019 0.000 2.120 253 N HA -0.153 4.675 4.740 0.147 0.000 0.188 253 N C 2.139 177.662 175.510 0.022 0.000 1.024 253 N CA 1.122 54.228 53.050 0.093 0.000 0.852 253 N CB -0.112 38.439 38.487 0.106 0.000 1.003 253 N HN 0.233 nan 8.380 nan 0.000 0.424 254 I N 1.351 121.903 120.570 -0.030 0.000 2.151 254 I HA -0.291 3.967 4.170 0.147 0.000 0.243 254 I C 2.833 178.873 176.117 -0.128 0.000 1.080 254 I CA 0.980 62.247 61.300 -0.054 0.000 1.339 254 I CB -0.407 37.568 38.000 -0.042 0.000 1.039 254 I HN 0.217 nan 8.210 nan 0.000 0.409 255 R N 0.687 121.075 120.500 -0.187 0.000 2.083 255 R HA -0.238 4.190 4.340 0.147 0.000 0.237 255 R C 2.413 178.598 176.300 -0.192 0.000 1.137 255 R CA 2.046 57.994 56.100 -0.253 0.000 0.951 255 R CB -0.548 29.551 30.300 -0.336 0.000 0.851 255 R HN 0.266 nan 8.270 nan 0.000 0.434 256 Y N 1.399 121.646 120.300 -0.088 0.000 2.224 256 Y HA -0.178 4.459 4.550 0.145 0.000 0.289 256 Y C 2.740 178.540 175.900 -0.166 0.000 1.146 256 Y CA 1.132 59.186 58.100 -0.077 0.000 1.182 256 Y CB -0.483 37.954 38.460 -0.038 0.000 0.983 256 Y HN 0.138 nan 8.280 nan 0.000 0.524 257 Q N 0.030 119.769 119.800 -0.101 0.000 2.061 257 Q HA -0.167 4.261 4.340 0.147 0.000 0.204 257 Q C 2.519 177.953 176.000 -0.942 0.000 0.984 257 Q CA 1.558 57.063 55.803 -0.496 0.000 0.846 257 Q CB -0.782 27.730 28.738 -0.376 0.000 0.902 257 Q HN 0.531 nan 8.270 nan 0.000 0.421 258 I N 0.423 120.686 120.570 -0.511 0.000 2.179 258 I HA -0.274 3.984 4.170 0.147 0.000 0.242 258 I C 2.330 178.372 176.117 -0.125 0.000 1.088 258 I CA 1.019 62.121 61.300 -0.330 0.000 1.357 258 I CB -0.311 37.487 38.000 -0.337 0.000 1.051 258 I HN 0.119 nan 8.210 nan 0.000 0.409 259 I N 0.245 120.793 120.570 -0.037 0.000 2.226 259 I HA -0.288 3.970 4.170 0.147 0.000 0.245 259 I C 2.529 178.754 176.117 0.180 0.000 1.100 259 I CA 1.521 62.919 61.300 0.164 0.000 1.374 259 I CB -0.595 37.547 38.000 0.236 0.000 1.057 259 I HN 0.268 nan 8.210 nan 0.000 0.413 260 T N 1.127 115.714 114.554 0.054 0.000 2.708 260 T HA -0.153 4.285 4.350 0.147 0.000 0.266 260 T C 1.641 176.458 174.700 0.195 0.000 1.037 260 T CA 1.483 63.636 62.100 0.088 0.000 1.146 260 T CB -0.329 68.544 68.868 0.009 0.000 0.865 260 T HN 0.102 nan 8.240 nan 0.000 0.435 261 F N 1.269 121.309 119.950 0.149 0.000 2.126 261 F HA 0.020 4.646 4.527 0.165 0.000 0.299 261 F C 2.156 178.040 175.800 0.141 0.000 1.096 261 F CA 0.213 58.280 58.000 0.113 0.000 1.255 261 F CB -1.393 37.667 39.000 0.101 0.000 0.997 261 F HN 0.130 nan 8.300 nan 0.000 0.479 262 L N -0.202 121.252 121.223 0.386 0.000 2.005 262 L HA -0.177 4.251 4.340 0.147 0.000 0.207 262 L C 2.482 179.593 176.870 0.400 0.000 1.072 262 L CA 1.296 56.356 54.840 0.366 0.000 0.744 262 L CB -0.784 41.513 42.059 0.398 0.000 0.895 262 L HN 0.164 nan 8.230 nan 0.000 0.433 263 I N -2.655 118.132 120.570 0.361 0.000 2.315 263 I HA -0.233 4.025 4.170 0.147 0.000 0.248 263 I C 2.469 178.760 176.117 0.289 0.000 1.117 263 I CA 1.827 63.361 61.300 0.391 0.000 1.404 263 I CB -0.701 37.551 38.000 0.421 0.000 1.071 263 I HN 0.179 nan 8.210 nan 0.000 0.419 264 H N 0.711 119.812 119.070 0.052 0.000 2.361 264 H HA 0.286 4.929 4.556 0.145 0.000 0.308 264 H C 2.257 177.524 175.328 -0.102 0.000 1.053 264 H CA 1.351 57.290 56.048 -0.182 0.000 1.377 264 H CB -0.686 28.689 29.762 -0.644 0.000 1.434 264 H HN 0.255 nan 8.280 nan 0.000 0.548 265 G N 0.484 109.172 108.800 -0.187 0.000 2.422 265 G HA2 -0.331 3.717 3.960 0.147 0.000 0.218 265 G HA3 -0.331 3.717 3.960 0.147 0.000 0.218 265 G C 1.685 176.553 174.900 -0.053 0.000 1.146 265 G CA 1.121 46.119 45.100 -0.170 0.000 0.769 265 G HN 0.742 nan 8.290 nan 0.000 0.547 266 H N 0.013 119.086 119.070 0.005 0.000 2.357 266 H HA 0.113 4.756 4.556 0.145 0.000 0.301 266 H C 2.019 177.359 175.328 0.019 0.000 1.082 266 H CA 1.464 57.538 56.048 0.044 0.000 1.342 266 H CB -0.319 29.480 29.762 0.063 0.000 1.389 266 H HN 0.442 nan 8.280 nan 0.000 0.511 267 E N 0.578 120.245 120.200 -0.888 0.000 2.076 267 E HA -0.091 4.347 4.350 0.147 0.000 0.190 267 E C 2.379 178.827 176.600 -0.253 0.000 0.979 267 E CA 1.546 57.535 56.400 -0.684 0.000 0.807 267 E CB 0.225 29.558 29.700 -0.612 0.000 0.761 267 E HN 0.716 nan 8.360 nan 0.000 0.454 268 T N -1.547 112.864 114.554 -0.238 0.000 2.746 268 T HA -0.112 4.326 4.350 0.147 0.000 0.267 268 T C 1.998 176.690 174.700 -0.014 0.000 1.039 268 T CA 1.701 63.729 62.100 -0.120 0.000 1.142 268 T CB -0.635 68.098 68.868 -0.226 0.000 0.866 268 T HN -0.023 nan 8.240 nan 0.000 0.444 269 T N 1.631 116.184 114.554 -0.003 0.000 2.896 269 T HA -0.006 4.432 4.350 0.147 0.000 0.263 269 T C 2.317 177.079 174.700 0.103 0.000 1.050 269 T CA 1.224 63.382 62.100 0.097 0.000 1.140 269 T CB -0.539 68.418 68.868 0.147 0.000 0.877 269 T HN 0.514 nan 8.240 nan 0.000 0.457 270 S N 0.921 116.661 115.700 0.067 0.000 2.368 270 S HA -0.041 4.517 4.470 0.147 0.000 0.225 270 S C 2.386 177.019 174.600 0.055 0.000 1.030 270 S CA 1.657 59.901 58.200 0.074 0.000 0.999 270 S CB -0.856 62.383 63.200 0.064 0.000 0.844 270 S HN 0.566 nan 8.310 nan 0.000 0.459 271 G N 1.615 110.440 108.800 0.042 0.000 2.418 271 G HA2 -0.130 3.918 3.960 0.147 0.000 0.217 271 G HA3 -0.130 3.918 3.960 0.147 0.000 0.217 271 G C 1.387 176.410 174.900 0.206 0.000 1.158 271 G CA 1.062 46.196 45.100 0.056 0.000 0.771 271 G HN 0.524 nan 8.290 nan 0.000 0.545 272 L N 0.486 121.851 121.223 0.237 0.000 2.012 272 L HA 0.068 4.496 4.340 0.147 0.000 0.210 272 L C 2.655 179.680 176.870 0.259 0.000 1.073 272 L CA 1.510 56.523 54.840 0.289 0.000 0.748 272 L CB -0.607 41.579 42.059 0.212 0.000 0.891 272 L HN 0.203 nan 8.230 nan 0.000 0.431 273 L N -1.023 120.312 121.223 0.186 0.000 2.083 273 L HA -0.192 4.236 4.340 0.147 0.000 0.209 273 L C 2.463 179.434 176.870 0.169 0.000 1.083 273 L CA 1.349 56.292 54.840 0.171 0.000 0.752 273 L CB -0.517 41.629 42.059 0.145 0.000 0.899 273 L HN 0.275 nan 8.230 nan 0.000 0.433 274 S N -0.685 115.084 115.700 0.116 0.000 2.355 274 S HA -0.097 4.461 4.470 0.147 0.000 0.222 274 S C 1.753 176.347 174.600 -0.010 0.000 1.031 274 S CA 1.106 59.342 58.200 0.061 0.000 0.993 274 S CB -0.296 62.842 63.200 -0.104 0.000 0.859 274 S HN 0.215 nan 8.310 nan 0.000 0.453 275 F N 2.058 122.050 119.950 0.069 0.000 2.186 275 F HA -0.005 4.609 4.527 0.144 0.000 0.299 275 F C 2.543 178.457 175.800 0.190 0.000 1.090 275 F CA 0.534 58.567 58.000 0.056 0.000 1.307 275 F CB -1.008 38.118 39.000 0.210 0.000 1.019 275 F HN 0.165 nan 8.300 nan 0.000 0.489 276 A N -0.168 122.897 122.820 0.408 0.000 1.877 276 A HA -0.185 4.223 4.320 0.147 0.000 0.216 276 A C 2.144 179.835 177.584 0.179 0.000 1.186 276 A CA 1.662 53.895 52.037 0.327 0.000 0.620 276 A CB -1.159 18.002 19.000 0.269 0.000 0.822 276 A HN 0.323 nan 8.150 nan 0.000 0.443 277 L N -1.489 119.824 121.223 0.149 0.000 2.083 277 L HA -0.133 4.295 4.340 0.147 0.000 0.209 277 L C 2.294 179.205 176.870 0.068 0.000 1.083 277 L CA 2.332 57.225 54.840 0.088 0.000 0.752 277 L CB -0.975 41.156 42.059 0.120 0.000 0.899 277 L HN 0.564 nan 8.230 nan 0.000 0.433 278 Y N -0.666 119.483 120.300 -0.253 0.000 2.097 278 Y HA -0.325 4.312 4.550 0.145 0.000 0.282 278 Y C 2.175 177.805 175.900 -0.450 0.000 1.152 278 Y CA 2.111 59.746 58.100 -0.774 0.000 1.136 278 Y CB -0.697 37.052 38.460 -1.185 0.000 0.975 278 Y HN 0.178 nan 8.280 nan 0.000 0.498 279 F N 0.046 119.746 119.950 -0.415 0.000 2.171 279 F HA -0.195 4.419 4.527 0.146 0.000 0.300 279 F C 2.230 177.642 175.800 -0.647 0.000 1.090 279 F CA 1.367 58.895 58.000 -0.786 0.000 1.293 279 F CB -0.846 37.286 39.000 -1.446 0.000 1.013 279 F HN 0.095 nan 8.300 nan 0.000 0.486 280 L N -0.261 120.850 121.223 -0.186 0.000 1.994 280 L HA -0.195 4.233 4.340 0.147 0.000 0.208 280 L C 2.570 179.420 176.870 -0.032 0.000 1.071 280 L CA 1.453 56.277 54.840 -0.026 0.000 0.745 280 L CB -0.973 41.119 42.059 0.054 0.000 0.892 280 L HN 0.141 nan 8.230 nan 0.000 0.431 281 V N -3.300 116.572 119.914 -0.071 0.000 2.626 281 V HA -0.142 4.066 4.120 0.147 0.000 0.252 281 V C 2.175 178.211 176.094 -0.096 0.000 1.067 281 V CA 1.316 63.604 62.300 -0.021 0.000 1.081 281 V CB -0.617 31.252 31.823 0.075 0.000 0.686 281 V HN 0.320 nan 8.190 nan 0.000 0.468 282 K N 1.074 121.324 120.400 -0.251 0.000 2.400 282 K HA 0.193 4.601 4.320 0.147 0.000 0.194 282 K C 0.318 176.858 176.600 -0.099 0.000 1.033 282 K CA 0.296 56.438 56.287 -0.241 0.000 1.021 282 K CB -0.178 32.035 32.500 -0.478 0.000 0.808 282 K HN 0.602 nan 8.250 nan 0.000 0.505 283 N N 1.195 119.865 118.700 -0.049 0.000 2.790 283 N HA 0.147 4.975 4.740 0.147 0.000 0.256 283 N C -2.431 173.112 175.510 0.055 0.000 1.409 283 N CA -1.141 51.932 53.050 0.038 0.000 0.799 283 N CB 1.762 40.346 38.487 0.162 0.000 1.170 283 N HN -0.192 nan 8.380 nan 0.000 0.507 284 P HA -0.153 nan 4.420 nan 0.000 0.217 284 P C 0.911 178.265 177.300 0.088 0.000 1.148 284 P CA 1.493 64.597 63.100 0.005 0.000 0.828 284 P CB 0.218 31.870 31.700 -0.080 0.000 0.783 285 H N -1.827 117.304 119.070 0.103 0.000 2.389 285 H HA -0.045 4.599 4.556 0.146 0.000 0.299 285 H C 1.776 177.179 175.328 0.125 0.000 1.081 285 H CA 0.457 56.562 56.048 0.095 0.000 1.345 285 H CB -0.247 29.565 29.762 0.085 0.000 1.393 285 H HN -0.068 nan 8.280 nan 0.000 0.520 286 V N 0.746 120.847 119.914 0.311 0.000 2.379 286 V HA -0.196 4.012 4.120 0.147 0.000 0.245 286 V C 2.323 178.623 176.094 0.344 0.000 1.044 286 V CA 1.156 63.680 62.300 0.372 0.000 1.036 286 V CB -0.412 31.685 31.823 0.456 0.000 0.664 286 V HN 0.270 nan 8.190 nan 0.000 0.453 287 L N 0.313 121.692 121.223 0.261 0.000 2.042 287 L HA -0.243 4.185 4.340 0.147 0.000 0.210 287 L C 2.457 179.445 176.870 0.196 0.000 1.076 287 L CA 2.272 57.249 54.840 0.227 0.000 0.749 287 L CB -0.935 41.234 42.059 0.182 0.000 0.893 287 L HN 0.415 nan 8.230 nan 0.000 0.432 288 Q N -0.654 119.245 119.800 0.165 0.000 2.096 288 Q HA -0.260 4.168 4.340 0.147 0.000 0.204 288 Q C 2.193 178.228 176.000 0.058 0.000 0.982 288 Q CA 2.054 57.926 55.803 0.115 0.000 0.850 288 Q CB -0.029 28.780 28.738 0.117 0.000 0.901 288 Q HN 0.561 nan 8.270 nan 0.000 0.422 289 K N -0.358 120.050 120.400 0.012 0.000 2.097 289 K HA -0.087 4.321 4.320 0.147 0.000 0.205 289 K C 2.052 178.567 176.600 -0.141 0.000 1.050 289 K CA 0.982 57.151 56.287 -0.197 0.000 0.938 289 K CB -0.105 32.072 32.500 -0.539 0.000 0.718 289 K HN 0.218 nan 8.250 nan 0.000 0.442 290 A N 1.565 124.470 122.820 0.141 0.000 1.898 290 A HA -0.073 4.335 4.320 0.147 0.000 0.216 290 A C 2.368 180.061 177.584 0.181 0.000 1.181 290 A CA 1.720 53.939 52.037 0.304 0.000 0.620 290 A CB -0.583 18.652 19.000 0.391 0.000 0.819 290 A HN 0.314 nan 8.150 nan 0.000 0.442 291 A N -0.701 122.211 122.820 0.153 0.000 1.930 291 A HA 0.107 4.515 4.320 0.147 0.000 0.217 291 A C 2.143 179.769 177.584 0.071 0.000 1.175 291 A CA 2.203 54.318 52.037 0.128 0.000 0.627 291 A CB -1.014 18.069 19.000 0.138 0.000 0.815 291 A HN 0.723 nan 8.150 nan 0.000 0.443 292 E N 0.101 120.325 120.200 0.039 0.000 2.077 292 E HA -0.256 4.182 4.350 0.147 0.000 0.193 292 E C 1.891 178.496 176.600 0.008 0.000 0.989 292 E CA 1.715 58.119 56.400 0.007 0.000 0.800 292 E CB -0.741 28.944 29.700 -0.025 0.000 0.746 292 E HN 0.868 nan 8.360 nan 0.000 0.452 293 E N -0.381 119.831 120.200 0.020 0.000 2.047 293 E HA -0.028 4.410 4.350 0.147 0.000 0.191 293 E C 2.438 179.068 176.600 0.049 0.000 0.987 293 E CA 0.952 57.375 56.400 0.038 0.000 0.799 293 E CB -0.264 29.483 29.700 0.079 0.000 0.752 293 E HN 0.468 nan 8.360 nan 0.000 0.449 294 A N 1.464 124.325 122.820 0.069 0.000 1.892 294 A HA -0.208 4.200 4.320 0.147 0.000 0.218 294 A C 2.446 180.042 177.584 0.020 0.000 1.188 294 A CA 2.284 54.357 52.037 0.060 0.000 0.631 294 A CB -1.017 18.037 19.000 0.089 0.000 0.822 294 A HN 0.443 nan 8.150 nan 0.000 0.447 295 A N -0.587 122.238 122.820 0.009 0.000 1.933 295 A HA -0.172 4.236 4.320 0.147 0.000 0.218 295 A C 2.267 179.842 177.584 -0.015 0.000 1.175 295 A CA 1.850 53.875 52.037 -0.020 0.000 0.628 295 A CB -0.476 18.512 19.000 -0.020 0.000 0.814 295 A HN 0.598 nan 8.150 nan 0.000 0.444 296 R N -0.697 119.802 120.500 -0.003 0.000 2.090 296 R HA -0.038 4.390 4.340 0.147 0.000 0.228 296 R C 1.722 178.023 176.300 0.001 0.000 1.110 296 R CA 1.717 57.816 56.100 -0.003 0.000 0.973 296 R CB -0.200 30.100 30.300 -0.000 0.000 0.869 296 R HN 0.300 nan 8.270 nan 0.000 0.440 297 V N 0.964 120.883 119.914 0.008 0.000 2.500 297 V HA 0.002 4.210 4.120 0.147 0.000 0.243 297 V C 1.185 177.284 176.094 0.009 0.000 1.039 297 V CA 0.782 63.088 62.300 0.011 0.000 1.053 297 V CB 0.048 31.883 31.823 0.020 0.000 0.695 297 V HN 0.214 nan 8.190 nan 0.000 0.463 298 L N 2.063 123.290 121.223 0.007 0.000 2.399 298 L HA 0.155 4.583 4.340 0.147 0.000 0.257 298 L C 1.153 178.018 176.870 -0.007 0.000 1.236 298 L CA -0.122 54.723 54.840 0.009 0.000 1.144 298 L CB 0.521 42.590 42.059 0.016 0.000 1.379 298 L HN 0.266 nan 8.230 nan 0.000 0.414 299 V N -3.617 116.296 119.914 -0.001 0.000 3.406 299 V HA 0.149 4.357 4.120 0.147 0.000 0.263 299 V C 0.668 176.761 176.094 -0.002 0.000 1.172 299 V CA 0.271 62.566 62.300 -0.008 0.000 1.140 299 V CB -0.282 31.538 31.823 -0.005 0.000 0.784 299 V HN 0.414 nan 8.190 nan 0.000 0.467 300 D N 1.038 121.445 120.400 0.012 0.000 2.332 300 D HA 0.364 5.092 4.640 0.147 0.000 0.252 300 D C -1.776 174.542 176.300 0.031 0.000 1.050 300 D CA -1.791 52.221 54.000 0.021 0.000 0.970 300 D CB 1.543 42.362 40.800 0.031 0.000 1.141 300 D HN -0.006 nan 8.370 nan 0.000 0.485 301 P HA -0.123 nan 4.420 nan 0.000 0.216 301 P C 0.236 177.578 177.300 0.070 0.000 1.150 301 P CA 1.181 64.310 63.100 0.048 0.000 0.843 301 P CB 0.256 31.976 31.700 0.033 0.000 0.787 302 V N -7.034 112.920 119.914 0.067 0.000 2.876 302 V HA 0.644 4.852 4.120 0.147 0.000 0.312 302 V C -3.000 173.159 176.094 0.107 0.000 1.085 302 V CA -3.180 59.169 62.300 0.082 0.000 0.945 302 V CB 1.512 33.374 31.823 0.065 0.000 1.017 302 V HN -0.301 nan 8.190 nan 0.000 0.428 303 P HA 0.276 nan 4.420 nan 0.000 0.268 303 P C -0.047 177.410 177.300 0.263 0.000 1.205 303 P CA 0.258 63.455 63.100 0.162 0.000 0.771 303 P CB 0.599 32.398 31.700 0.164 0.000 0.858 304 S N 2.335 118.110 115.700 0.125 0.000 2.632 304 S HA 0.141 4.699 4.470 0.147 0.000 0.271 304 S C 0.984 175.446 174.600 -0.229 0.000 1.260 304 S CA -0.390 57.817 58.200 0.012 0.000 1.010 304 S CB 0.241 63.445 63.200 0.006 0.000 0.965 304 S HN 0.503 nan 8.310 nan 0.000 0.534 305 Y N 2.411 122.277 120.300 -0.724 0.000 2.114 305 Y HA -0.205 4.281 4.550 -0.107 0.000 0.282 305 Y C 2.488 178.313 175.900 -0.126 0.000 1.165 305 Y CA 2.478 60.221 58.100 -0.594 0.000 1.148 305 Y CB -0.818 37.374 38.460 -0.447 0.000 0.972 305 Y HN 0.602 nan 8.280 nan 0.000 0.504 306 K N 0.145 120.473 120.400 -0.119 0.000 2.097 306 K HA -0.201 4.207 4.320 0.147 0.000 0.206 306 K C 2.016 178.535 176.600 -0.134 0.000 1.049 306 K CA 1.779 57.989 56.287 -0.128 0.000 0.933 306 K CB -0.581 31.930 32.500 0.019 0.000 0.717 306 K HN 0.670 nan 8.250 nan 0.000 0.442 307 Q N -0.147 119.603 119.800 -0.084 0.000 2.170 307 Q HA -0.069 4.359 4.340 0.147 0.000 0.203 307 Q C 2.172 178.136 176.000 -0.059 0.000 0.976 307 Q CA 1.414 57.191 55.803 -0.044 0.000 0.858 307 Q CB -0.314 28.421 28.738 -0.004 0.000 0.907 307 Q HN 0.242 nan 8.270 nan 0.000 0.433 308 V N 1.406 121.260 119.914 -0.100 0.000 2.295 308 V HA -0.318 3.890 4.120 0.147 0.000 0.246 308 V C 2.634 178.662 176.094 -0.109 0.000 1.049 308 V CA 2.404 64.632 62.300 -0.120 0.000 1.024 308 V CB -1.150 30.536 31.823 -0.229 0.000 0.648 308 V HN 0.469 nan 8.190 nan 0.000 0.447 309 K N -0.510 119.800 120.400 -0.149 0.000 2.211 309 K HA -0.246 4.162 4.320 0.147 0.000 0.204 309 K C 1.857 178.433 176.600 -0.039 0.000 1.047 309 K CA 1.932 58.164 56.287 -0.093 0.000 0.935 309 K CB -0.770 31.653 32.500 -0.128 0.000 0.728 309 K HN 0.687 nan 8.250 nan 0.000 0.452 310 Q N -0.611 119.167 119.800 -0.037 0.000 2.472 310 Q HA 0.212 4.640 4.340 0.147 0.000 0.208 310 Q C 0.347 176.358 176.000 0.018 0.000 0.958 310 Q CA 0.011 55.811 55.803 -0.005 0.000 0.932 310 Q CB 0.021 28.756 28.738 -0.005 0.000 1.007 310 Q HN 0.514 nan 8.270 nan 0.000 0.508 311 L N 1.819 123.052 121.223 0.015 0.000 2.437 311 L HA 0.064 4.492 4.340 0.147 0.000 0.243 311 L C 1.534 178.442 176.870 0.063 0.000 1.346 311 L CA -0.065 54.803 54.840 0.047 0.000 1.233 311 L CB -0.129 41.953 42.059 0.038 0.000 1.436 311 L HN 0.117 nan 8.230 nan 0.000 0.416 312 K N 0.855 121.302 120.400 0.078 0.000 2.026 312 K HA -0.246 4.162 4.320 0.147 0.000 0.208 312 K C 1.906 178.573 176.600 0.112 0.000 1.048 312 K CA 1.686 58.023 56.287 0.084 0.000 0.929 312 K CB -0.058 32.494 32.500 0.087 0.000 0.713 312 K HN 0.390 nan 8.250 nan 0.000 0.439 313 Y N 1.205 121.526 120.300 0.036 0.000 2.242 313 Y HA -0.192 4.445 4.550 0.146 0.000 0.291 313 Y C 1.951 177.884 175.900 0.055 0.000 1.137 313 Y CA 1.221 59.348 58.100 0.044 0.000 1.181 313 Y CB -0.078 38.412 38.460 0.051 0.000 0.989 313 Y HN -0.139 nan 8.280 nan 0.000 0.527 314 V N -0.250 119.750 119.914 0.144 0.000 2.287 314 V HA -0.324 3.884 4.120 0.147 0.000 0.248 314 V C 2.645 178.740 176.094 0.003 0.000 1.053 314 V CA 1.972 64.322 62.300 0.082 0.000 1.027 314 V CB -1.634 30.252 31.823 0.106 0.000 0.646 314 V HN 0.604 nan 8.190 nan 0.000 0.447 315 G N -0.451 108.349 108.800 0.000 0.000 2.513 315 G HA2 -0.342 3.706 3.960 0.147 0.000 0.219 315 G HA3 -0.342 3.706 3.960 0.147 0.000 0.219 315 G C 1.616 176.451 174.900 -0.109 0.000 1.160 315 G CA 1.548 46.634 45.100 -0.023 0.000 0.767 315 G HN 0.472 nan 8.290 nan 0.000 0.571 316 M N -0.248 119.249 119.600 -0.172 0.000 2.175 316 M HA -0.016 4.552 4.480 0.147 0.000 0.264 316 M C 2.671 178.747 176.300 -0.373 0.000 1.063 316 M CA 0.716 55.847 55.300 -0.282 0.000 1.119 316 M CB -0.273 32.152 32.600 -0.291 0.000 1.377 316 M HN 0.098 nan 8.290 nan 0.000 0.415 317 V N 0.800 120.518 119.914 -0.327 0.000 2.332 317 V HA -0.263 3.946 4.120 0.147 0.000 0.248 317 V C 2.250 178.351 176.094 0.011 0.000 1.055 317 V CA 1.735 63.959 62.300 -0.127 0.000 1.038 317 V CB -0.576 31.276 31.823 0.049 0.000 0.651 317 V HN 0.454 nan 8.190 nan 0.000 0.450 318 L N -0.151 121.065 121.223 -0.011 0.000 2.056 318 L HA -0.123 4.305 4.340 0.147 0.000 0.207 318 L C 2.428 179.277 176.870 -0.034 0.000 1.078 318 L CA 1.289 56.162 54.840 0.055 0.000 0.749 318 L CB -0.709 41.399 42.059 0.082 0.000 0.901 318 L HN 0.340 nan 8.230 nan 0.000 0.433 319 N N -0.010 118.538 118.700 -0.253 0.000 2.166 319 N HA -0.219 4.609 4.740 0.147 0.000 0.186 319 N C 1.847 176.924 175.510 -0.722 0.000 1.019 319 N CA 1.205 53.922 53.050 -0.553 0.000 0.856 319 N CB -0.084 37.664 38.487 -1.231 0.000 0.993 319 N HN 0.293 nan 8.380 nan 0.000 0.426 320 E N 0.828 120.643 120.200 -0.642 0.000 2.152 320 E HA 0.054 4.492 4.350 0.147 0.000 0.192 320 E C 1.722 178.213 176.600 -0.181 0.000 0.983 320 E CA 1.007 57.128 56.400 -0.465 0.000 0.818 320 E CB -0.227 29.011 29.700 -0.771 0.000 0.758 320 E HN 0.294 nan 8.360 nan 0.000 0.467 321 A N 0.458 123.351 122.820 0.122 0.000 1.898 321 A HA -0.100 4.308 4.320 0.147 0.000 0.216 321 A C 2.232 179.919 177.584 0.170 0.000 1.181 321 A CA 1.242 53.467 52.037 0.314 0.000 0.620 321 A CB -0.669 18.619 19.000 0.480 0.000 0.819 321 A HN 0.346 nan 8.150 nan 0.000 0.442 322 L N -1.135 120.155 121.223 0.111 0.000 2.141 322 L HA -0.147 4.281 4.340 0.147 0.000 0.209 322 L C 2.768 179.723 176.870 0.142 0.000 1.094 322 L CA 1.364 56.260 54.840 0.094 0.000 0.763 322 L CB -0.427 41.665 42.059 0.056 0.000 0.908 322 L HN 0.472 nan 8.230 nan 0.000 0.437 323 R N 0.566 121.132 120.500 0.111 0.000 2.070 323 R HA -0.164 4.265 4.340 0.147 0.000 0.233 323 R C 2.313 178.562 176.300 -0.085 0.000 1.137 323 R CA 1.499 57.567 56.100 -0.053 0.000 0.945 323 R CB -0.168 29.925 30.300 -0.344 0.000 0.845 323 R HN 0.278 nan 8.270 nan 0.000 0.430 324 L N -1.386 119.693 121.223 -0.240 0.000 2.044 324 L HA -0.074 4.354 4.340 0.147 0.000 0.205 324 L C 0.532 176.919 176.870 -0.804 0.000 1.075 324 L CA 1.015 55.552 54.840 -0.506 0.000 0.747 324 L CB -0.049 41.751 42.059 -0.432 0.000 0.903 324 L HN 0.255 nan 8.230 nan 0.000 0.435 325 W N 0.302 121.518 121.300 -0.140 0.000 2.104 325 W HA 0.282 5.029 4.660 0.145 0.000 0.291 325 W C -2.235 174.131 176.519 -0.256 0.000 0.936 325 W CA -1.881 55.235 57.345 -0.381 0.000 1.856 325 W CB 0.489 29.263 29.460 -1.144 0.000 2.036 325 W HN -0.186 nan 8.180 nan 0.000 0.393 326 P HA -0.029 nan 4.420 nan 0.000 0.266 326 P C 1.108 178.453 177.300 0.074 0.000 1.215 326 P CA 0.739 63.862 63.100 0.038 0.000 0.763 326 P CB 1.165 32.860 31.700 -0.007 0.000 0.806 327 T N 0.280 114.882 114.554 0.081 0.000 3.035 327 T HA 0.046 4.484 4.350 0.147 0.000 0.268 327 T C 0.982 175.748 174.700 0.110 0.000 1.109 327 T CA 0.439 62.626 62.100 0.145 0.000 1.119 327 T CB -0.096 68.876 68.868 0.174 0.000 0.900 327 T HN 0.440 nan 8.240 nan 0.000 0.503 328 A N 3.026 125.897 122.820 0.086 0.000 2.654 328 A HA 0.594 5.002 4.320 0.147 0.000 0.345 328 A C -1.545 176.114 177.584 0.124 0.000 1.368 328 A CA -1.655 50.468 52.037 0.143 0.000 0.895 328 A CB 0.903 20.035 19.000 0.219 0.000 1.143 328 A HN 0.214 nan 8.150 nan 0.000 0.490 329 P HA 0.183 nan 4.420 nan 0.000 0.245 329 P C 0.240 177.568 177.300 0.046 0.000 1.212 329 P CA 1.038 64.183 63.100 0.075 0.000 0.774 329 P CB 0.350 32.112 31.700 0.104 0.000 0.999 330 A N -0.094 122.776 122.820 0.084 0.000 2.574 330 A HA 0.685 5.093 4.320 0.147 0.000 0.297 330 A C -1.231 176.424 177.584 0.118 0.000 1.062 330 A CA -0.662 51.384 52.037 0.015 0.000 0.686 330 A CB 0.934 19.928 19.000 -0.011 0.000 1.285 330 A HN 0.069 nan 8.150 nan 0.000 0.403 331 F N -0.330 119.578 119.950 -0.070 0.000 2.629 331 F HA 0.895 5.512 4.527 0.151 0.000 0.316 331 F C -0.156 175.559 175.800 -0.142 0.000 1.081 331 F CA -0.927 57.013 58.000 -0.100 0.000 0.954 331 F CB 1.686 40.636 39.000 -0.083 0.000 1.337 331 F HN 0.542 nan 8.300 nan 0.000 0.474 332 S N 1.702 117.406 115.700 0.008 0.000 2.513 332 S HA 0.855 5.413 4.470 0.147 0.000 0.299 332 S C -1.244 173.350 174.600 -0.009 0.000 1.087 332 S CA -0.552 57.586 58.200 -0.105 0.000 1.012 332 S CB 0.967 64.096 63.200 -0.119 0.000 1.044 332 S HN 0.698 nan 8.310 nan 0.000 0.485 333 L N 3.949 125.145 121.223 -0.045 0.000 2.354 333 L HA 0.664 5.093 4.340 0.147 0.000 0.264 333 L C -1.250 175.695 176.870 0.124 0.000 1.008 333 L CA -1.167 53.681 54.840 0.014 0.000 0.819 333 L CB 1.948 43.963 42.059 -0.074 0.000 1.339 333 L HN 0.814 nan 8.230 nan 0.000 0.420 334 Y N 0.177 120.565 120.300 0.147 0.000 2.485 334 Y HA 0.843 5.481 4.550 0.147 0.000 0.345 334 Y C -0.194 175.845 175.900 0.232 0.000 0.998 334 Y CA -1.459 56.737 58.100 0.160 0.000 1.059 334 Y CB 1.376 39.908 38.460 0.121 0.000 1.234 334 Y HN 0.574 nan 8.280 nan 0.000 0.461 335 A N 4.063 127.059 122.820 0.293 0.000 2.491 335 A HA 0.221 4.629 4.320 0.147 0.000 0.261 335 A C 0.758 178.338 177.584 -0.005 0.000 1.101 335 A CA -0.468 51.555 52.037 -0.023 0.000 0.772 335 A CB 0.114 19.121 19.000 0.012 0.000 1.043 335 A HN 1.013 nan 8.150 nan 0.000 0.501 336 K N 0.758 121.023 120.400 -0.226 0.000 2.148 336 K HA -0.029 4.379 4.320 0.147 0.000 0.204 336 K C 0.256 176.825 176.600 -0.051 0.000 1.050 336 K CA 1.097 57.344 56.287 -0.067 0.000 0.942 336 K CB 0.111 32.517 32.500 -0.155 0.000 0.724 336 K HN 0.745 nan 8.250 nan 0.000 0.446 337 E N 0.174 120.295 120.200 -0.132 0.000 2.449 337 E HA 0.137 4.575 4.350 0.147 0.000 0.278 337 E C -1.481 175.055 176.600 -0.106 0.000 0.992 337 E CA -0.736 55.606 56.400 -0.096 0.000 0.807 337 E CB 1.243 30.885 29.700 -0.096 0.000 1.350 337 E HN -0.045 nan 8.360 nan 0.000 0.462 338 D N 0.977 121.338 120.400 -0.065 0.000 2.583 338 D HA 0.177 4.905 4.640 0.147 0.000 0.232 338 D C -0.077 176.183 176.300 -0.066 0.000 1.128 338 D CA 1.112 55.084 54.000 -0.048 0.000 0.859 338 D CB 0.495 41.277 40.800 -0.029 0.000 1.169 338 D HN 0.185 nan 8.370 nan 0.000 0.481 339 T N 0.337 114.862 114.554 -0.048 0.000 2.830 339 T HA 0.386 4.824 4.350 0.147 0.000 0.322 339 T C -1.488 173.230 174.700 0.030 0.000 1.501 339 T CA -0.693 61.382 62.100 -0.042 0.000 1.036 339 T CB 1.046 69.829 68.868 -0.142 0.000 1.379 339 T HN -0.006 nan 8.240 nan 0.000 0.493 340 V N 3.939 123.880 119.914 0.044 0.000 2.398 340 V HA 0.613 4.821 4.120 0.147 0.000 0.286 340 V C -0.229 175.939 176.094 0.122 0.000 1.026 340 V CA -0.792 61.552 62.300 0.074 0.000 0.868 340 V CB 1.222 33.066 31.823 0.035 0.000 0.982 340 V HN 0.756 nan 8.190 nan 0.000 0.443 341 L N 4.827 126.158 121.223 0.180 0.000 2.275 341 L HA 0.776 5.204 4.340 0.147 0.000 0.288 341 L C 1.033 178.024 176.870 0.201 0.000 1.046 341 L CA 1.203 56.171 54.840 0.213 0.000 0.805 341 L CB 0.922 43.119 42.059 0.229 0.000 1.193 341 L HN 0.931 nan 8.230 nan 0.000 0.426 342 G N 3.224 112.108 108.800 0.139 0.000 2.187 342 G HA2 -0.171 3.877 3.960 0.147 0.000 0.261 342 G HA3 -0.171 3.877 3.960 0.147 0.000 0.261 342 G C 1.042 175.962 174.900 0.034 0.000 1.000 342 G CA 0.571 45.736 45.100 0.108 0.000 0.718 342 G HN 2.032 nan 8.290 nan 0.000 0.519 343 G N -1.147 107.664 108.800 0.018 0.000 2.166 343 G HA2 -0.282 3.766 3.960 0.147 0.000 0.260 343 G HA3 -0.282 3.766 3.960 0.147 0.000 0.260 343 G C 0.629 175.466 174.900 -0.105 0.000 0.986 343 G CA 1.579 46.662 45.100 -0.028 0.000 0.683 343 G HN 0.979 nan 8.290 nan 0.000 0.527 344 E N -2.165 117.913 120.200 -0.202 0.000 2.505 344 E HA 0.227 4.665 4.350 0.147 0.000 0.212 344 E C -0.470 175.772 176.600 -0.596 0.000 0.825 344 E CA -0.053 56.050 56.400 -0.496 0.000 1.333 344 E CB 0.714 29.897 29.700 -0.862 0.000 1.319 344 E HN 0.488 nan 8.360 nan 0.000 0.658 345 Y N 1.557 121.873 120.300 0.026 0.000 2.447 345 Y HA 0.363 5.001 4.550 0.147 0.000 0.325 345 Y C -2.557 173.364 175.900 0.036 0.000 0.976 345 Y CA -3.311 54.806 58.100 0.029 0.000 1.280 345 Y CB 0.877 39.352 38.460 0.026 0.000 1.104 345 Y HN -0.122 nan 8.280 nan 0.000 0.486 346 P HA 0.191 nan 4.420 nan 0.000 0.271 346 P C -0.685 176.679 177.300 0.107 0.000 1.220 346 P CA 0.164 63.319 63.100 0.092 0.000 0.768 346 P CB 0.861 32.594 31.700 0.055 0.000 0.848 347 L N 2.401 123.680 121.223 0.094 0.000 2.381 347 L HA 0.453 4.881 4.340 0.147 0.000 0.268 347 L C 0.601 177.501 176.870 0.050 0.000 0.997 347 L CA -0.821 54.073 54.840 0.090 0.000 0.818 347 L CB 2.094 44.239 42.059 0.142 0.000 1.310 347 L HN 0.266 nan 8.230 nan 0.000 0.416 348 E N 1.359 121.585 120.200 0.043 0.000 2.250 348 E HA 0.199 4.637 4.350 0.147 0.000 0.269 348 E C -0.686 175.926 176.600 0.020 0.000 1.018 348 E CA -0.931 55.482 56.400 0.021 0.000 0.873 348 E CB 1.796 31.505 29.700 0.016 0.000 1.134 348 E HN 0.326 nan 8.360 nan 0.000 0.403 349 K N 0.504 120.904 120.400 0.000 0.000 2.504 349 K HA -0.112 4.296 4.320 0.147 0.000 0.278 349 K C 0.708 177.325 176.600 0.029 0.000 1.025 349 K CA 1.276 57.566 56.287 0.006 0.000 1.093 349 K CB -0.255 32.234 32.500 -0.018 0.000 0.873 349 K HN 0.762 nan 8.250 nan 0.000 0.483 350 G N 3.089 111.947 108.800 0.097 0.000 2.199 350 G HA2 -0.227 3.821 3.960 0.147 0.000 0.254 350 G HA3 -0.227 3.821 3.960 0.147 0.000 0.254 350 G C -0.342 174.624 174.900 0.111 0.000 0.982 350 G CA 0.164 45.318 45.100 0.089 0.000 0.632 350 G HN 0.751 nan 8.290 nan 0.000 0.529 351 D N 1.196 121.660 120.400 0.107 0.000 2.472 351 D HA 0.361 5.089 4.640 0.147 0.000 0.237 351 D C 0.665 177.041 176.300 0.127 0.000 1.141 351 D CA 0.383 54.439 54.000 0.093 0.000 0.875 351 D CB 0.794 41.644 40.800 0.084 0.000 1.192 351 D HN 0.543 nan 8.370 nan 0.000 0.450 352 E N 1.590 121.828 120.200 0.064 0.000 2.283 352 E HA 0.469 4.907 4.350 0.147 0.000 0.271 352 E C -0.861 175.698 176.600 -0.069 0.000 1.031 352 E CA -0.553 55.863 56.400 0.028 0.000 0.868 352 E CB 0.752 30.441 29.700 -0.019 0.000 1.094 352 E HN 0.323 nan 8.360 nan 0.000 0.401 353 L N 3.427 124.569 121.223 -0.136 0.000 2.431 353 L HA 0.432 4.860 4.340 0.147 0.000 0.266 353 L C -0.620 176.022 176.870 -0.379 0.000 0.978 353 L CA -0.861 53.809 54.840 -0.283 0.000 0.822 353 L CB 1.990 43.859 42.059 -0.318 0.000 1.310 353 L HN 0.498 nan 8.230 nan 0.000 0.409 354 M N 3.134 122.408 119.600 -0.544 0.000 2.227 354 M HA 0.383 4.951 4.480 0.147 0.000 0.335 354 M C -0.685 175.299 176.300 -0.526 0.000 1.053 354 M CA -0.673 54.272 55.300 -0.591 0.000 0.973 354 M CB 2.123 34.174 32.600 -0.914 0.000 1.623 354 M HN 0.186 nan 8.290 nan 0.000 0.434 355 V N 5.122 124.662 119.914 -0.623 0.000 2.408 355 V HA 0.151 4.359 4.120 0.147 0.000 0.267 355 V C -0.038 175.803 176.094 -0.420 0.000 1.047 355 V CA -0.605 61.313 62.300 -0.637 0.000 0.937 355 V CB 1.162 32.286 31.823 -1.166 0.000 0.999 355 V HN 0.609 nan 8.190 nan 0.000 0.472 356 L N 7.174 128.258 121.223 -0.231 0.000 2.358 356 L HA 0.396 4.824 4.340 0.147 0.000 0.274 356 L C 1.012 177.787 176.870 -0.158 0.000 1.136 356 L CA 0.638 55.409 54.840 -0.115 0.000 0.970 356 L CB 0.002 42.050 42.059 -0.019 0.000 1.314 356 L HN 0.586 nan 8.230 nan 0.000 0.427 357 I N 4.549 125.002 120.570 -0.196 0.000 2.163 357 I HA -0.177 4.081 4.170 0.147 0.000 0.243 357 I C -0.535 175.320 176.117 -0.437 0.000 1.085 357 I CA 1.096 62.199 61.300 -0.327 0.000 1.347 357 I CB -1.279 36.553 38.000 -0.280 0.000 1.044 357 I HN 0.493 nan 8.210 nan 0.000 0.408 358 P HA -0.192 nan 4.420 nan 0.000 0.218 358 P C 1.557 178.739 177.300 -0.196 0.000 1.148 358 P CA 1.323 64.273 63.100 -0.251 0.000 0.822 358 P CB 0.041 31.635 31.700 -0.177 0.000 0.784 359 Q N -0.661 119.066 119.800 -0.122 0.000 2.096 359 Q HA -0.082 4.346 4.340 0.147 0.000 0.197 359 Q C 1.950 177.947 176.000 -0.005 0.000 0.964 359 Q CA 0.896 56.668 55.803 -0.053 0.000 0.838 359 Q CB -1.283 27.448 28.738 -0.012 0.000 0.906 359 Q HN 0.062 nan 8.270 nan 0.000 0.444 360 L N 0.095 121.302 121.223 -0.026 0.000 2.013 360 L HA -0.223 4.205 4.340 0.147 0.000 0.212 360 L C 1.559 178.603 176.870 0.289 0.000 1.073 360 L CA 2.118 57.010 54.840 0.087 0.000 0.753 360 L CB -0.628 41.450 42.059 0.031 0.000 0.890 360 L HN 0.432 nan 8.230 nan 0.000 0.432 361 H N -1.319 117.806 119.070 0.092 0.000 2.563 361 H HA 0.076 4.720 4.556 0.146 0.000 0.272 361 H C 1.038 176.214 175.328 -0.253 0.000 1.005 361 H CA 0.106 56.147 56.048 -0.010 0.000 1.171 361 H CB 0.170 29.856 29.762 -0.127 0.000 1.351 361 H HN 0.352 nan 8.280 nan 0.000 0.602 362 R N 0.519 121.049 120.500 0.049 0.000 2.577 362 R HA 0.014 4.442 4.340 0.147 0.000 0.344 362 R C -0.329 176.061 176.300 0.151 0.000 1.037 362 R CA -0.213 55.893 56.100 0.009 0.000 1.102 362 R CB 0.646 30.911 30.300 -0.059 0.000 1.313 362 R HN 0.114 nan 8.270 nan 0.000 0.561 363 D N 1.911 122.490 120.400 0.298 0.000 2.349 363 D HA -0.022 4.706 4.640 0.147 0.000 0.266 363 D C 0.531 176.981 176.300 0.250 0.000 1.293 363 D CA 0.464 54.609 54.000 0.242 0.000 0.926 363 D CB 0.861 41.794 40.800 0.220 0.000 1.090 363 D HN 0.056 nan 8.370 nan 0.000 0.502 364 K N 1.488 121.976 120.400 0.147 0.000 2.280 364 K HA -0.120 4.288 4.320 0.147 0.000 0.202 364 K C 1.903 178.542 176.600 0.065 0.000 1.047 364 K CA 1.347 57.702 56.287 0.114 0.000 0.942 364 K CB -0.043 32.500 32.500 0.072 0.000 0.739 364 K HN 0.522 nan 8.250 nan 0.000 0.457 365 T N -0.617 113.961 114.554 0.040 0.000 2.962 365 T HA -0.033 4.405 4.350 0.147 0.000 0.270 365 T C 1.780 176.439 174.700 -0.068 0.000 1.088 365 T CA 0.623 62.719 62.100 -0.006 0.000 1.127 365 T CB -0.009 68.859 68.868 -0.002 0.000 0.883 365 T HN -0.035 nan 8.240 nan 0.000 0.493 366 I N -1.109 119.393 120.570 -0.114 0.000 2.556 366 I HA 0.221 4.479 4.170 0.147 0.000 0.251 366 I C 1.739 177.589 176.117 -0.444 0.000 1.105 366 I CA 0.577 61.660 61.300 -0.362 0.000 1.436 366 I CB -0.886 36.766 38.000 -0.579 0.000 1.139 366 I HN 0.343 nan 8.210 nan 0.000 0.438 367 W N 1.412 122.676 121.300 -0.060 0.000 3.114 367 W HA 0.428 5.174 4.660 0.144 0.000 0.279 367 W C 1.335 177.804 176.519 -0.084 0.000 1.277 367 W CA 0.858 58.145 57.345 -0.098 0.000 1.630 367 W CB 0.060 29.462 29.460 -0.096 0.000 1.087 367 W HN 0.261 nan 8.180 nan 0.000 0.637 368 G N 0.922 109.789 108.800 0.113 0.000 2.660 368 G HA2 -0.204 3.844 3.960 0.147 0.000 0.247 368 G HA3 -0.204 3.844 3.960 0.147 0.000 0.247 368 G C 0.303 175.246 174.900 0.072 0.000 1.328 368 G CA 0.093 45.230 45.100 0.062 0.000 0.884 368 G HN 0.174 nan 8.290 nan 0.000 0.531 369 D N -0.326 120.101 120.400 0.044 0.000 2.183 369 D HA 0.098 4.826 4.640 0.147 0.000 0.203 369 D C 1.765 178.086 176.300 0.034 0.000 0.969 369 D CA 1.817 55.839 54.000 0.038 0.000 0.842 369 D CB -0.407 40.409 40.800 0.027 0.000 0.957 369 D HN 1.029 nan 8.370 nan 0.000 0.484 370 D N 0.893 121.311 120.400 0.030 0.000 2.494 370 D HA -0.027 4.701 4.640 0.147 0.000 0.249 370 D C 1.941 178.241 176.300 -0.001 0.000 1.223 370 D CA 0.700 54.711 54.000 0.018 0.000 0.865 370 D CB -0.373 40.435 40.800 0.015 0.000 0.974 370 D HN 0.486 nan 8.370 nan 0.000 0.491 371 V N -2.009 117.905 119.914 -0.001 0.000 2.568 371 V HA -0.216 3.992 4.120 0.147 0.000 0.253 371 V C 1.723 177.757 176.094 -0.101 0.000 1.072 371 V CA 1.313 63.580 62.300 -0.055 0.000 1.084 371 V CB -0.504 31.299 31.823 -0.033 0.000 0.676 371 V HN 0.057 nan 8.190 nan 0.000 0.469 372 E N 0.008 120.183 120.200 -0.042 0.000 2.442 372 E HA 0.088 4.526 4.350 0.147 0.000 0.195 372 E C 0.564 177.178 176.600 0.023 0.000 1.030 372 E CA 0.059 56.450 56.400 -0.015 0.000 0.869 372 E CB -0.028 29.693 29.700 0.035 0.000 0.857 372 E HN 0.698 nan 8.360 nan 0.000 0.505 373 E N 0.489 120.691 120.200 0.004 0.000 2.338 373 E HA 0.050 4.488 4.350 0.147 0.000 0.272 373 E C -0.449 176.146 176.600 -0.008 0.000 1.029 373 E CA -0.402 56.019 56.400 0.036 0.000 0.872 373 E CB 0.336 30.052 29.700 0.027 0.000 1.015 373 E HN -0.038 nan 8.360 nan 0.000 0.417 374 F N 3.512 123.398 119.950 -0.106 0.000 2.464 374 F HA 0.130 4.744 4.527 0.145 0.000 0.353 374 F C 0.629 176.373 175.800 -0.094 0.000 1.191 374 F CA -0.087 57.786 58.000 -0.212 0.000 1.147 374 F CB 0.198 39.060 39.000 -0.230 0.000 1.294 374 F HN 0.189 nan 8.300 nan 0.000 0.583 375 R N 7.844 128.060 120.500 -0.474 0.000 2.513 375 R HA 0.333 4.761 4.340 0.147 0.000 0.283 375 R C -2.321 173.760 176.300 -0.365 0.000 1.535 375 R CA -1.626 54.300 56.100 -0.289 0.000 1.315 375 R CB 0.883 31.107 30.300 -0.127 0.000 1.163 375 R HN 0.273 nan 8.270 nan 0.000 0.573 376 P HA -0.162 nan 4.420 nan 0.000 0.218 376 P C 0.186 177.404 177.300 -0.136 0.000 1.146 376 P CA 1.121 63.984 63.100 -0.394 0.000 0.813 376 P CB 0.372 31.715 31.700 -0.594 0.000 0.778 377 E N -0.787 119.379 120.200 -0.057 0.000 2.331 377 E HA -0.150 4.288 4.350 0.147 0.000 0.199 377 E C 1.864 178.441 176.600 -0.037 0.000 1.008 377 E CA 0.654 57.065 56.400 0.018 0.000 0.843 377 E CB -0.593 29.144 29.700 0.060 0.000 0.761 377 E HN 0.270 nan 8.360 nan 0.000 0.507 378 R N -0.597 119.842 120.500 -0.101 0.000 2.139 378 R HA -0.123 4.305 4.340 0.147 0.000 0.243 378 R C 0.763 176.829 176.300 -0.389 0.000 1.145 378 R CA 1.062 57.019 56.100 -0.240 0.000 0.976 378 R CB -0.208 29.874 30.300 -0.362 0.000 0.866 378 R HN 0.225 nan 8.270 nan 0.000 0.449 379 F N -0.390 119.477 119.950 -0.139 0.000 2.639 379 F HA 0.068 4.685 4.527 0.149 0.000 0.300 379 F C 1.867 177.615 175.800 -0.085 0.000 1.109 379 F CA -0.239 57.679 58.000 -0.138 0.000 1.335 379 F CB 0.376 39.247 39.000 -0.215 0.000 1.014 379 F HN -0.138 nan 8.300 nan 0.000 0.537 380 E N 0.646 120.875 120.200 0.048 0.000 2.118 380 E HA -0.226 4.212 4.350 0.147 0.000 0.195 380 E C 0.714 177.338 176.600 0.040 0.000 0.992 380 E CA 1.138 57.569 56.400 0.052 0.000 0.804 380 E CB -0.339 29.384 29.700 0.038 0.000 0.741 380 E HN 0.342 nan 8.360 nan 0.000 0.458 381 N N -0.688 118.018 118.700 0.009 0.000 2.776 381 N HA 0.278 5.106 4.740 0.147 0.000 0.245 381 N C -2.422 173.088 175.510 -0.000 0.000 1.121 381 N CA -2.126 50.927 53.050 0.005 0.000 0.852 381 N CB 1.648 40.126 38.487 -0.015 0.000 1.142 381 N HN 0.025 nan 8.380 nan 0.000 0.514 382 P HA -0.048 nan 4.420 nan 0.000 0.223 382 P C 0.984 178.317 177.300 0.055 0.000 1.151 382 P CA 0.788 63.943 63.100 0.092 0.000 0.787 382 P CB 0.248 32.040 31.700 0.154 0.000 0.788 383 S N -1.047 114.672 115.700 0.032 0.000 2.561 383 S HA 0.147 4.705 4.470 0.147 0.000 0.225 383 S C 1.770 176.358 174.600 -0.020 0.000 0.977 383 S CA 0.527 58.737 58.200 0.016 0.000 0.926 383 S CB -0.872 62.339 63.200 0.018 0.000 0.769 383 S HN 0.085 nan 8.310 nan 0.000 0.533 384 A N 0.679 123.471 122.820 -0.046 0.000 2.178 384 A HA 0.465 4.873 4.320 0.147 0.000 0.211 384 A C 0.685 178.187 177.584 -0.137 0.000 1.157 384 A CA -0.222 51.766 52.037 -0.082 0.000 0.780 384 A CB -0.369 18.580 19.000 -0.085 0.000 0.828 384 A HN 0.565 nan 8.150 nan 0.000 0.476 385 I N 1.834 122.312 120.570 -0.152 0.000 2.496 385 I HA 0.192 4.450 4.170 0.147 0.000 0.285 385 I C -2.021 173.998 176.117 -0.163 0.000 1.080 385 I CA -1.865 59.289 61.300 -0.243 0.000 1.404 385 I CB 0.972 38.818 38.000 -0.258 0.000 1.403 385 I HN 0.080 nan 8.210 nan 0.000 0.539 386 P HA -0.036 nan 4.420 nan 0.000 0.268 386 P C -0.692 176.566 177.300 -0.071 0.000 1.208 386 P CA -0.360 62.664 63.100 -0.126 0.000 0.777 386 P CB 0.369 31.982 31.700 -0.145 0.000 0.875 387 Q N 1.845 121.600 119.800 -0.074 0.000 2.315 387 Q HA -0.099 4.329 4.340 0.147 0.000 0.289 387 Q C 0.136 176.082 176.000 -0.090 0.000 1.044 387 Q CA 0.355 56.058 55.803 -0.167 0.000 0.920 387 Q CB -0.024 28.576 28.738 -0.230 0.000 1.214 387 Q HN 0.556 nan 8.270 nan 0.000 0.392 388 H N 0.338 119.478 119.070 0.116 0.000 3.415 388 H HA -0.251 4.393 4.556 0.147 0.000 0.213 388 H C 0.651 176.083 175.328 0.174 0.000 1.091 388 H CA 0.953 57.085 56.048 0.139 0.000 1.182 388 H CB -1.708 28.113 29.762 0.100 0.000 1.160 388 H HN 0.667 nan 8.280 nan 0.000 0.319 389 A N 0.176 123.139 122.820 0.238 0.000 2.016 389 A HA 0.145 4.553 4.320 0.147 0.000 0.217 389 A C 0.748 178.694 177.584 0.603 0.000 1.162 389 A CA 0.971 53.170 52.037 0.270 0.000 0.662 389 A CB 0.150 19.127 19.000 -0.039 0.000 0.812 389 A HN 0.187 nan 8.150 nan 0.000 0.450 390 F N 0.311 120.494 119.950 0.388 0.000 2.577 390 F HA 0.502 5.114 4.527 0.142 0.000 0.344 390 F C -0.201 175.865 175.800 0.443 0.000 1.145 390 F CA -1.003 57.262 58.000 0.441 0.000 0.996 390 F CB 1.283 40.539 39.000 0.426 0.000 1.248 390 F HN -0.097 nan 8.300 nan 0.000 0.447 391 K N 7.198 127.795 120.400 0.328 0.000 3.239 391 K HA 0.208 4.616 4.320 0.147 0.000 0.204 391 K C -2.158 174.440 176.600 -0.004 0.000 1.126 391 K CA -1.167 55.210 56.287 0.150 0.000 0.948 391 K CB 0.788 33.469 32.500 0.302 0.000 0.818 391 K HN 0.337 nan 8.250 nan 0.000 0.480 392 P HA -0.093 nan 4.420 nan 0.000 0.226 392 P C 0.306 177.291 177.300 -0.526 0.000 1.153 392 P CA 0.853 63.712 63.100 -0.401 0.000 0.777 392 P CB 0.070 31.362 31.700 -0.680 0.000 0.794 393 F N -0.140 119.767 119.950 -0.071 0.000 2.684 393 F HA 0.439 5.067 4.527 0.168 0.000 0.298 393 F C 1.768 177.496 175.800 -0.120 0.000 1.120 393 F CA 0.398 58.374 58.000 -0.040 0.000 1.332 393 F CB -0.188 38.802 39.000 -0.018 0.000 0.986 393 F HN 0.040 nan 8.300 nan 0.000 0.524 394 G N 1.486 110.200 108.800 -0.143 0.000 2.553 394 G HA2 -0.291 3.757 3.960 0.147 0.000 0.242 394 G HA3 -0.291 3.757 3.960 0.147 0.000 0.242 394 G C -0.854 173.801 174.900 -0.408 0.000 1.277 394 G CA -0.293 44.417 45.100 -0.650 0.000 0.910 394 G HN 0.481 nan 8.290 nan 0.000 0.576 395 N N -0.085 118.340 118.700 -0.459 0.000 2.260 395 N HA 0.670 5.498 4.740 0.147 0.000 0.293 395 N C 0.696 176.172 175.510 -0.058 0.000 1.058 395 N CA 1.640 54.601 53.050 -0.148 0.000 0.824 395 N CB 1.504 39.939 38.487 -0.086 0.000 1.551 395 N HN 2.403 nan 8.380 nan 0.000 0.475 396 G N 2.221 111.048 108.800 0.045 0.000 2.582 396 G HA2 -0.397 3.651 3.960 0.147 0.000 0.288 396 G HA3 -0.397 3.651 3.960 0.147 0.000 0.288 396 G C 0.687 175.626 174.900 0.065 0.000 1.247 396 G CA 0.808 45.945 45.100 0.062 0.000 0.972 396 G HN 0.860 nan 8.290 nan 0.000 0.557 397 Q N -0.301 119.535 119.800 0.060 0.000 2.364 397 Q HA 0.035 4.463 4.340 0.147 0.000 0.207 397 Q C 1.807 177.885 176.000 0.130 0.000 0.970 397 Q CA 1.464 57.334 55.803 0.112 0.000 0.888 397 Q CB 0.036 28.833 28.738 0.098 0.000 0.951 397 Q HN 0.437 nan 8.270 nan 0.000 0.469 398 R N 0.670 121.165 120.500 -0.008 0.000 2.466 398 R HA 0.407 4.835 4.340 0.147 0.000 0.279 398 R C 0.066 176.353 176.300 -0.022 0.000 0.976 398 R CA 0.355 56.434 56.100 -0.036 0.000 1.081 398 R CB 0.091 30.260 30.300 -0.218 0.000 1.215 398 R HN 0.315 nan 8.270 nan 0.000 0.546 399 A N 0.404 123.237 122.820 0.022 0.000 2.327 399 A HA 0.074 4.482 4.320 0.147 0.000 0.255 399 A C 0.262 177.894 177.584 0.080 0.000 1.099 399 A CA -0.409 51.637 52.037 0.015 0.000 0.801 399 A CB 0.358 19.386 19.000 0.046 0.000 1.062 399 A HN 0.454 nan 8.150 nan 0.000 0.496 400 C N 1.914 121.285 119.300 0.119 0.000 2.616 400 C HA 0.056 4.604 4.460 0.147 0.000 0.402 400 C C 1.745 176.731 174.990 -0.007 0.000 1.436 400 C CA 0.254 59.354 59.018 0.136 0.000 1.521 400 C CB -2.263 25.676 27.740 0.332 0.000 2.413 400 C HN 0.734 nan 8.230 nan 0.000 0.617 401 I N 4.583 125.096 120.570 -0.095 0.000 2.756 401 I HA 0.030 4.288 4.170 0.147 0.000 0.262 401 I C 2.044 177.814 176.117 -0.579 0.000 1.225 401 I CA 1.599 62.718 61.300 -0.301 0.000 1.472 401 I CB -0.018 37.749 38.000 -0.388 0.000 1.094 401 I HN 0.916 nan 8.210 nan 0.000 0.454 402 G N -0.257 108.266 108.800 -0.462 0.000 3.141 402 G HA2 -0.112 3.936 3.960 0.147 0.000 0.218 402 G HA3 -0.112 3.936 3.960 0.147 0.000 0.218 402 G C 1.245 176.122 174.900 -0.039 0.000 1.170 402 G CA -0.020 44.885 45.100 -0.325 0.000 0.769 402 G HN 0.444 nan 8.290 nan 0.000 0.546 403 Q N -0.035 119.652 119.800 -0.189 0.000 2.061 403 Q HA -0.241 4.187 4.340 0.147 0.000 0.204 403 Q C 2.377 178.238 176.000 -0.232 0.000 0.984 403 Q CA 1.901 57.389 55.803 -0.526 0.000 0.846 403 Q CB -0.027 28.207 28.738 -0.839 0.000 0.902 403 Q HN 0.428 nan 8.270 nan 0.000 0.421 404 Q N -0.410 119.372 119.800 -0.031 0.000 2.119 404 Q HA -0.092 4.336 4.340 0.147 0.000 0.201 404 Q C 1.613 177.750 176.000 0.228 0.000 0.972 404 Q CA 1.566 57.427 55.803 0.096 0.000 0.847 404 Q CB -0.307 28.512 28.738 0.134 0.000 0.903 404 Q HN 0.464 nan 8.270 nan 0.000 0.433 405 F N 0.508 120.552 119.950 0.156 0.000 2.075 405 F HA -0.215 4.401 4.527 0.150 0.000 0.297 405 F C 2.045 177.949 175.800 0.173 0.000 1.113 405 F CA 1.303 59.419 58.000 0.195 0.000 1.218 405 F CB -0.299 38.822 39.000 0.201 0.000 0.984 405 F HN 0.091 nan 8.300 nan 0.000 0.472 406 A N 0.643 123.736 122.820 0.455 0.000 1.883 406 A HA -0.183 4.225 4.320 0.147 0.000 0.217 406 A C 2.226 179.955 177.584 0.242 0.000 1.186 406 A CA 1.997 54.249 52.037 0.358 0.000 0.624 406 A CB -1.245 17.967 19.000 0.354 0.000 0.822 406 A HN 0.505 nan 8.150 nan 0.000 0.444 407 L N -1.959 119.381 121.223 0.196 0.000 2.109 407 L HA -0.146 4.282 4.340 0.147 0.000 0.207 407 L C 2.615 179.554 176.870 0.116 0.000 1.086 407 L CA 1.594 56.528 54.840 0.157 0.000 0.760 407 L CB -0.643 41.486 42.059 0.118 0.000 0.910 407 L HN 0.618 nan 8.230 nan 0.000 0.437 408 H N 0.330 119.426 119.070 0.045 0.000 2.321 408 H HA -0.234 4.478 4.556 0.259 0.000 0.300 408 H C 2.184 177.508 175.328 -0.006 0.000 1.087 408 H CA 2.105 58.162 56.048 0.015 0.000 1.319 408 H CB 0.206 29.981 29.762 0.021 0.000 1.379 408 H HN 0.296 nan 8.280 nan 0.000 0.501 409 E N 0.359 120.556 120.200 -0.005 0.000 2.058 409 E HA -0.172 4.266 4.350 0.147 0.000 0.194 409 E C 2.245 178.841 176.600 -0.007 0.000 0.997 409 E CA 1.693 58.067 56.400 -0.044 0.000 0.801 409 E CB -0.624 29.072 29.700 -0.007 0.000 0.746 409 E HN 0.517 nan 8.360 nan 0.000 0.450 410 A N -0.312 122.541 122.820 0.054 0.000 1.898 410 A HA -0.128 4.280 4.320 0.147 0.000 0.216 410 A C 2.472 180.082 177.584 0.044 0.000 1.181 410 A CA 1.992 54.076 52.037 0.079 0.000 0.620 410 A CB -1.014 18.065 19.000 0.132 0.000 0.819 410 A HN 0.402 nan 8.150 nan 0.000 0.442 411 T N 0.172 114.727 114.554 0.002 0.000 2.777 411 T HA -0.111 4.327 4.350 0.147 0.000 0.266 411 T C 1.860 176.530 174.700 -0.049 0.000 1.040 411 T CA 1.435 63.524 62.100 -0.019 0.000 1.141 411 T CB -0.390 68.451 68.868 -0.046 0.000 0.868 411 T HN 0.354 nan 8.240 nan 0.000 0.444 412 L N 1.423 122.563 121.223 -0.138 0.000 1.989 412 L HA -0.055 4.373 4.340 0.147 0.000 0.211 412 L C 2.409 179.264 176.870 -0.024 0.000 1.071 412 L CA 1.704 56.474 54.840 -0.117 0.000 0.749 412 L CB -0.815 41.123 42.059 -0.202 0.000 0.890 412 L HN 0.064 nan 8.230 nan 0.000 0.431 413 V N -0.580 119.326 119.914 -0.013 0.000 2.307 413 V HA -0.230 3.978 4.120 0.147 0.000 0.245 413 V C 2.492 178.633 176.094 0.077 0.000 1.045 413 V CA 1.630 63.941 62.300 0.019 0.000 1.024 413 V CB -0.634 31.199 31.823 0.016 0.000 0.651 413 V HN 0.505 nan 8.190 nan 0.000 0.449 414 L N 1.297 122.574 121.223 0.090 0.000 2.083 414 L HA -0.011 4.417 4.340 0.147 0.000 0.209 414 L C 2.326 179.293 176.870 0.161 0.000 1.083 414 L CA 2.292 57.212 54.840 0.134 0.000 0.752 414 L CB -1.326 40.809 42.059 0.126 0.000 0.899 414 L HN 0.281 nan 8.230 nan 0.000 0.433 415 G N -0.726 108.146 108.800 0.119 0.000 2.446 415 G HA2 -0.317 3.731 3.960 0.147 0.000 0.217 415 G HA3 -0.317 3.731 3.960 0.147 0.000 0.217 415 G C 1.556 176.551 174.900 0.158 0.000 1.168 415 G CA 1.167 46.340 45.100 0.121 0.000 0.771 415 G HN 0.410 nan 8.290 nan 0.000 0.551 416 M N -0.317 119.380 119.600 0.162 0.000 2.117 416 M HA 0.058 4.626 4.480 0.147 0.000 0.262 416 M C 2.754 179.273 176.300 0.366 0.000 1.065 416 M CA 1.301 56.745 55.300 0.240 0.000 1.114 416 M CB -0.313 32.379 32.600 0.153 0.000 1.361 416 M HN 0.192 nan 8.290 nan 0.000 0.408 417 M N 0.046 119.876 119.600 0.385 0.000 2.080 417 M HA -0.227 4.341 4.480 0.147 0.000 0.260 417 M C 2.053 178.788 176.300 0.725 0.000 1.068 417 M CA 1.679 57.390 55.300 0.686 0.000 1.109 417 M CB -0.463 32.516 32.600 0.631 0.000 1.342 417 M HN 0.268 nan 8.290 nan 0.000 0.405 418 L N -0.401 121.111 121.223 0.482 0.000 2.141 418 L HA -0.186 4.243 4.340 0.147 0.000 0.209 418 L C 2.531 179.536 176.870 0.225 0.000 1.094 418 L CA 1.071 56.148 54.840 0.395 0.000 0.763 418 L CB -0.598 41.629 42.059 0.280 0.000 0.908 418 L HN 0.320 nan 8.230 nan 0.000 0.437 419 K N -0.756 119.723 120.400 0.132 0.000 2.057 419 K HA -0.155 4.253 4.320 0.147 0.000 0.206 419 K C 1.978 178.435 176.600 -0.238 0.000 1.050 419 K CA 1.162 57.403 56.287 -0.076 0.000 0.935 419 K CB 0.058 32.459 32.500 -0.164 0.000 0.715 419 K HN 0.404 nan 8.250 nan 0.000 0.439 420 H N -1.637 117.356 119.070 -0.129 0.000 2.595 420 H HA 0.124 4.766 4.556 0.145 0.000 0.265 420 H C -0.282 174.570 175.328 -0.793 0.000 0.953 420 H CA 0.425 56.161 56.048 -0.520 0.000 1.197 420 H CB 0.473 29.766 29.762 -0.781 0.000 1.438 420 H HN 0.007 nan 8.280 nan 0.000 0.531 421 F N 0.552 120.513 119.950 0.018 0.000 2.588 421 F HA 0.278 4.891 4.527 0.145 0.000 0.310 421 F C -0.039 175.561 175.800 -0.333 0.000 1.082 421 F CA -1.169 56.673 58.000 -0.262 0.000 0.929 421 F CB 1.721 40.345 39.000 -0.626 0.000 1.254 421 F HN -0.231 nan 8.300 nan 0.000 0.455 422 D N 1.709 122.032 120.400 -0.129 0.000 2.177 422 D HA 0.348 5.076 4.640 0.147 0.000 0.247 422 D C -0.980 175.161 176.300 -0.265 0.000 1.063 422 D CA 0.073 54.016 54.000 -0.096 0.000 0.867 422 D CB 1.478 42.268 40.800 -0.016 0.000 1.168 422 D HN 0.150 nan 8.370 nan 0.000 0.445 423 F N 0.915 120.922 119.950 0.094 0.000 2.450 423 F HA 0.269 4.883 4.527 0.146 0.000 0.332 423 F C 0.845 176.660 175.800 0.024 0.000 1.093 423 F CA -0.715 57.306 58.000 0.034 0.000 1.003 423 F CB 1.686 40.715 39.000 0.048 0.000 1.151 423 F HN 0.123 nan 8.300 nan 0.000 0.474 424 E N 1.736 122.042 120.200 0.176 0.000 2.224 424 E HA 0.119 4.557 4.350 0.147 0.000 0.265 424 E C -1.547 175.158 176.600 0.175 0.000 0.878 424 E CA -0.702 55.776 56.400 0.130 0.000 0.759 424 E CB 1.366 31.104 29.700 0.062 0.000 1.164 424 E HN 0.539 nan 8.360 nan 0.000 0.414 425 D N 3.765 124.262 120.400 0.161 0.000 2.608 425 D HA -0.044 4.684 4.640 0.147 0.000 0.224 425 D C 1.054 177.428 176.300 0.123 0.000 1.123 425 D CA 0.005 54.102 54.000 0.162 0.000 1.030 425 D CB -0.008 40.870 40.800 0.131 0.000 1.093 425 D HN 0.555 nan 8.370 nan 0.000 0.497 426 H N 0.743 119.816 119.070 0.005 0.000 2.524 426 H HA -0.049 4.595 4.556 0.146 0.000 0.282 426 H C 0.976 176.296 175.328 -0.015 0.000 1.016 426 H CA 1.342 57.381 56.048 -0.015 0.000 1.270 426 H CB -0.477 29.258 29.762 -0.045 0.000 1.394 426 H HN 0.303 nan 8.280 nan 0.000 0.568 427 T N -2.598 111.694 114.554 -0.436 0.000 3.092 427 T HA 0.056 4.494 4.350 0.147 0.000 0.258 427 T C 0.486 175.132 174.700 -0.089 0.000 1.031 427 T CA -0.022 61.900 62.100 -0.298 0.000 0.925 427 T CB -0.546 68.099 68.868 -0.371 0.000 1.036 427 T HN 0.280 nan 8.240 nan 0.000 0.544 428 N N 1.625 120.311 118.700 -0.024 0.000 2.669 428 N HA -0.231 4.597 4.740 0.147 0.000 0.266 428 N C -0.562 174.982 175.510 0.057 0.000 1.024 428 N CA 0.177 53.241 53.050 0.024 0.000 0.766 428 N CB -2.166 36.319 38.487 -0.003 0.000 0.898 428 N HN 0.801 nan 8.380 nan 0.000 0.548 429 Y N 0.672 120.981 120.300 0.016 0.000 2.717 429 Y HA 0.189 4.828 4.550 0.147 0.000 0.330 429 Y C 0.615 176.553 175.900 0.064 0.000 1.217 429 Y CA -0.220 57.914 58.100 0.056 0.000 1.506 429 Y CB 0.529 39.114 38.460 0.208 0.000 1.268 429 Y HN 0.360 nan 8.280 nan 0.000 0.561 430 E N 6.006 125.799 120.200 -0.679 0.000 2.115 430 E HA 0.251 4.689 4.350 0.147 0.000 0.282 430 E C -1.485 174.460 176.600 -1.091 0.000 0.987 430 E CA -0.789 55.237 56.400 -0.624 0.000 0.797 430 E CB 0.456 29.956 29.700 -0.332 0.000 1.086 430 E HN 0.727 nan 8.360 nan 0.000 0.397 431 L N 4.681 125.439 121.223 -0.775 0.000 2.584 431 L HA 0.145 4.573 4.340 0.147 0.000 0.272 431 L C -0.753 175.844 176.870 -0.455 0.000 1.195 431 L CA 0.970 55.388 54.840 -0.704 0.000 0.920 431 L CB 0.277 42.002 42.059 -0.558 0.000 1.173 431 L HN 0.508 nan 8.230 nan 0.000 0.489 432 D N 5.506 125.711 120.400 -0.325 0.000 2.469 432 D HA 0.306 5.034 4.640 0.147 0.000 0.251 432 D C -0.763 175.429 176.300 -0.180 0.000 1.173 432 D CA -0.205 53.677 54.000 -0.196 0.000 0.882 432 D CB 0.623 41.358 40.800 -0.108 0.000 1.129 432 D HN 0.443 nan 8.370 nan 0.000 0.549 433 I N 3.621 124.050 120.570 -0.235 0.000 2.291 433 I HA 0.189 4.447 4.170 0.147 0.000 0.290 433 I C 0.700 176.728 176.117 -0.149 0.000 1.050 433 I CA -0.620 60.535 61.300 -0.241 0.000 1.245 433 I CB 0.817 38.553 38.000 -0.440 0.000 1.405 433 I HN 0.119 nan 8.210 nan 0.000 0.478 434 K N 6.923 127.260 120.400 -0.105 0.000 2.249 434 K HA 0.275 4.683 4.320 0.147 0.000 0.280 434 K C -0.519 176.060 176.600 -0.036 0.000 1.033 434 K CA -0.291 55.959 56.287 -0.062 0.000 0.946 434 K CB 0.742 33.212 32.500 -0.050 0.000 1.005 434 K HN 0.514 nan 8.250 nan 0.000 0.469 435 E N 2.995 123.184 120.200 -0.020 0.000 2.176 435 E HA 0.155 4.593 4.350 0.147 0.000 0.267 435 E C -0.293 176.318 176.600 0.019 0.000 0.893 435 E CA -0.577 55.828 56.400 0.007 0.000 0.761 435 E CB 1.938 31.641 29.700 0.006 0.000 1.133 435 E HN 0.841 nan 8.360 nan 0.000 0.409 436 T N -0.605 113.972 114.554 0.038 0.000 2.101 436 T HA 0.133 4.571 4.350 0.147 0.000 0.186 436 T C 0.926 175.674 174.700 0.080 0.000 0.743 436 T CA -0.595 61.536 62.100 0.052 0.000 1.232 436 T CB -0.176 68.722 68.868 0.051 0.000 2.686 436 T HN 0.242 nan 8.240 nan 0.000 0.449 437 L N 2.366 123.653 121.223 0.107 0.000 2.291 437 L HA 0.278 4.706 4.340 0.147 0.000 0.214 437 L C 0.992 177.944 176.870 0.137 0.000 1.120 437 L CA 1.643 56.570 54.840 0.146 0.000 0.799 437 L CB -0.948 41.232 42.059 0.201 0.000 0.925 437 L HN 1.043 nan 8.230 nan 0.000 0.446 438 T N -3.838 110.776 114.554 0.099 0.000 2.742 438 T HA 0.576 5.014 4.350 0.147 0.000 0.282 438 T C -0.459 174.295 174.700 0.091 0.000 1.025 438 T CA -0.888 61.269 62.100 0.094 0.000 1.020 438 T CB 1.242 70.141 68.868 0.051 0.000 1.317 438 T HN -0.050 nan 8.240 nan 0.000 0.538 439 L N 0.881 122.184 121.223 0.134 0.000 2.342 439 L HA 0.775 5.203 4.340 0.147 0.000 0.271 439 L C -0.387 176.604 176.870 0.201 0.000 1.008 439 L CA -1.053 53.893 54.840 0.176 0.000 0.818 439 L CB 1.920 44.130 42.059 0.251 0.000 1.296 439 L HN 0.942 nan 8.230 nan 0.000 0.427 440 K N 1.426 121.841 120.400 0.025 0.000 2.551 440 K HA 0.547 4.955 4.320 0.147 0.000 0.269 440 K C -3.018 173.281 176.600 -0.502 0.000 0.949 440 K CA -1.784 54.308 56.287 -0.324 0.000 0.849 440 K CB 2.424 34.803 32.500 -0.201 0.000 1.411 440 K HN 0.109 nan 8.250 nan 0.000 0.432 441 P HA 0.077 nan 4.420 nan 0.000 0.266 441 P C -0.906 176.258 177.300 -0.227 0.000 1.586 441 P CA 0.027 62.790 63.100 -0.562 0.000 1.088 441 P CB 0.582 31.783 31.700 -0.832 0.000 1.584 442 E N 2.734 122.870 120.200 -0.107 0.000 2.415 442 E HA 0.214 4.652 4.350 0.147 0.000 0.263 442 E C 1.155 177.790 176.600 0.059 0.000 0.995 442 E CA 0.545 56.925 56.400 -0.034 0.000 0.915 442 E CB -0.323 29.361 29.700 -0.026 0.000 0.951 442 E HN 0.702 nan 8.360 nan 0.000 0.449 443 G N 4.109 112.909 108.800 0.001 0.000 2.148 443 G HA2 -0.321 3.727 3.960 0.147 0.000 0.254 443 G HA3 -0.321 3.727 3.960 0.147 0.000 0.254 443 G C -0.077 174.732 174.900 -0.151 0.000 0.981 443 G CA 0.153 45.261 45.100 0.013 0.000 0.670 443 G HN 0.563 nan 8.290 nan 0.000 0.528 444 F N 2.121 121.693 119.950 -0.629 0.000 2.541 444 F HA 0.500 5.114 4.527 0.145 0.000 0.378 444 F C 0.568 176.061 175.800 -0.512 0.000 1.068 444 F CA -0.733 56.583 58.000 -1.140 0.000 1.199 444 F CB 0.763 39.159 39.000 -1.007 0.000 1.091 444 F HN 0.592 nan 8.300 nan 0.000 0.555 445 V N 5.956 125.451 119.914 -0.698 0.000 2.876 445 V HA 0.914 5.122 4.120 0.147 0.000 0.312 445 V C -0.818 175.013 176.094 -0.439 0.000 1.085 445 V CA -0.531 61.485 62.300 -0.474 0.000 0.945 445 V CB 1.010 32.745 31.823 -0.147 0.000 1.017 445 V HN 0.958 nan 8.190 nan 0.000 0.428 446 V N 0.125 119.865 119.914 -0.290 0.000 3.181 446 V HA 0.732 4.940 4.120 0.147 0.000 0.308 446 V C -0.814 175.155 176.094 -0.208 0.000 1.214 446 V CA -1.049 61.184 62.300 -0.110 0.000 1.053 446 V CB 2.154 33.849 31.823 -0.212 0.000 1.069 446 V HN 1.009 nan 8.190 nan 0.000 0.441 447 K N 1.065 121.328 120.400 -0.228 0.000 2.182 447 K HA 0.857 5.265 4.320 0.147 0.000 0.262 447 K C -0.665 175.778 176.600 -0.261 0.000 0.957 447 K CA -0.345 55.734 56.287 -0.348 0.000 0.842 447 K CB 2.104 34.365 32.500 -0.398 0.000 1.099 447 K HN 1.158 nan 8.250 nan 0.000 0.438 448 A N 1.721 124.306 122.820 -0.392 0.000 2.311 448 A HA 0.294 4.702 4.320 0.147 0.000 0.306 448 A C -0.826 176.621 177.584 -0.228 0.000 1.189 448 A CA -0.669 51.069 52.037 -0.498 0.000 0.791 448 A CB 1.114 19.553 19.000 -0.936 0.000 1.172 448 A HN 0.346 nan 8.150 nan 0.000 0.481 449 K N 2.126 122.452 120.400 -0.123 0.000 2.240 449 K HA 0.490 4.898 4.320 0.147 0.000 0.271 449 K C 0.319 176.976 176.600 0.096 0.000 1.018 449 K CA -0.042 56.240 56.287 -0.008 0.000 0.874 449 K CB 1.202 33.680 32.500 -0.037 0.000 1.098 449 K HN 1.098 nan 8.250 nan 0.000 0.458 450 S N 3.135 118.919 115.700 0.139 0.000 2.549 450 S HA 0.145 4.703 4.470 0.147 0.000 0.283 450 S C 0.790 175.357 174.600 -0.055 0.000 1.320 450 S CA 0.043 58.267 58.200 0.040 0.000 1.058 450 S CB 0.380 63.602 63.200 0.036 0.000 0.882 450 S HN 0.728 nan 8.310 nan 0.000 0.498 451 K N 2.496 122.814 120.400 -0.137 0.000 2.487 451 K HA 0.101 4.509 4.320 0.147 0.000 0.192 451 K C -0.038 176.507 176.600 -0.092 0.000 1.027 451 K CA -0.051 56.172 56.287 -0.105 0.000 1.054 451 K CB 0.019 32.442 32.500 -0.128 0.000 0.824 451 K HN 0.543 nan 8.250 nan 0.000 0.510 452 K N 0.584 120.931 120.400 -0.088 0.000 3.096 452 K HA -0.186 4.222 4.320 0.147 0.000 0.266 452 K C -0.638 175.935 176.600 -0.046 0.000 1.043 452 K CA 0.790 57.045 56.287 -0.053 0.000 0.758 452 K CB -2.183 30.296 32.500 -0.034 0.000 1.260 452 K HN 0.298 nan 8.250 nan 0.000 0.481 453 I N 1.714 122.254 120.570 -0.050 0.000 2.321 453 I HA 0.183 4.441 4.170 0.147 0.000 0.291 453 I C -1.768 174.388 176.117 0.066 0.000 0.998 453 I CA -2.235 59.037 61.300 -0.047 0.000 1.227 453 I CB 1.123 39.004 38.000 -0.199 0.000 1.368 453 I HN -0.126 nan 8.210 nan 0.000 0.466 454 P HA 0.250 nan 4.420 nan 0.000 0.272 454 P C -0.516 176.840 177.300 0.095 0.000 1.223 454 P CA -0.250 62.877 63.100 0.046 0.000 0.784 454 P CB 0.711 32.419 31.700 0.014 0.000 0.923 455 L N 0.000 121.245 121.223 0.037 0.000 2.949 455 L HA 0.000 4.428 4.340 0.147 0.000 0.249 455 L CA 0.000 54.851 54.840 0.018 0.000 0.813 455 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502