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 1tju_1_A DATA FIRST_RESID 19 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQGSMAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DIHTANERRL KELIGDIAGK LHTGRSRNDQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYSHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSFA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTLSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGVPFRQ AHTASGKAVH LAETKGITIN KLSLEDLKSI DATA SEQUENCE SPQFSSDVSQ VFNFVNSVEQ YTALAGTAKS SVTTQIEQLR ELMKKQKE 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.707 174.700 0.011 0.000 1.109 19 T CA 0.000 62.107 62.100 0.012 0.000 1.349 19 T CB 0.000 68.876 68.868 0.014 0.000 0.612 20 D N 4.533 124.940 120.400 0.011 0.000 2.458 20 D HA 0.130 4.771 4.640 0.000 0.000 0.243 20 D C -1.048 175.260 176.300 0.012 0.000 1.146 20 D CA -1.474 52.533 54.000 0.011 0.000 0.877 20 D CB 1.734 42.541 40.800 0.011 0.000 1.176 20 D HN 0.305 nan 8.370 nan 0.000 0.461 21 P HA -0.161 nan 4.420 nan 0.000 0.215 21 P C 1.692 179.001 177.300 0.014 0.000 1.153 21 P CA 0.756 63.863 63.100 0.012 0.000 0.853 21 P CB 0.351 32.057 31.700 0.011 0.000 0.788 22 I N -1.094 119.485 120.570 0.014 0.000 2.315 22 I HA -0.163 4.007 4.170 0.000 0.000 0.248 22 I C 2.781 178.909 176.117 0.018 0.000 1.117 22 I CA 1.325 62.635 61.300 0.016 0.000 1.404 22 I CB -1.018 36.990 38.000 0.013 0.000 1.071 22 I HN -0.152 nan 8.210 nan 0.000 0.419 23 M N 0.287 119.897 119.600 0.016 0.000 2.065 23 M HA -0.232 4.248 4.480 0.000 0.000 0.259 23 M C 2.630 178.943 176.300 0.022 0.000 1.069 23 M CA 2.457 57.768 55.300 0.019 0.000 1.110 23 M CB -1.235 31.375 32.600 0.017 0.000 1.328 23 M HN 0.431 nan 8.290 nan 0.000 0.405 24 E N 0.614 120.826 120.200 0.020 0.000 2.058 24 E HA -0.223 4.127 4.350 0.000 0.000 0.194 24 E C 2.176 178.790 176.600 0.022 0.000 0.997 24 E CA 2.752 59.164 56.400 0.020 0.000 0.801 24 E CB -1.275 28.435 29.700 0.016 0.000 0.746 24 E HN 0.668 nan 8.360 nan 0.000 0.450 25 K N 0.517 120.931 120.400 0.023 0.000 2.032 25 K HA 0.090 4.410 4.320 0.000 0.000 0.209 25 K C 2.430 179.053 176.600 0.039 0.000 1.048 25 K CA 1.470 57.774 56.287 0.028 0.000 0.927 25 K CB -0.970 31.547 32.500 0.028 0.000 0.712 25 K HN 0.451 nan 8.250 nan 0.000 0.441 26 L N 0.697 121.943 121.223 0.039 0.000 2.083 26 L HA -0.163 4.177 4.340 0.000 0.000 0.209 26 L C 2.292 179.197 176.870 0.057 0.000 1.083 26 L CA 1.002 55.872 54.840 0.049 0.000 0.752 26 L CB -0.288 41.792 42.059 0.036 0.000 0.899 26 L HN 0.450 nan 8.230 nan 0.000 0.433 27 N N -0.427 118.300 118.700 0.045 0.000 2.396 27 N HA -0.081 4.659 4.740 0.000 0.000 0.180 27 N C 0.920 176.452 175.510 0.038 0.000 1.028 27 N CA 0.340 53.419 53.050 0.047 0.000 0.893 27 N CB 0.049 38.560 38.487 0.040 0.000 0.967 27 N HN 0.089 nan 8.380 nan 0.000 0.440 28 S N 0.101 115.814 115.700 0.021 0.000 2.531 28 S HA 0.149 4.619 4.470 0.000 0.000 0.279 28 S C 1.198 175.744 174.600 -0.091 0.000 1.305 28 S CA -0.324 57.863 58.200 -0.022 0.000 1.058 28 S CB 0.569 63.759 63.200 -0.017 0.000 0.899 28 S HN 0.335 nan 8.310 nan 0.000 0.493 29 S N 4.604 120.171 115.700 -0.221 0.000 2.559 29 S HA 0.063 4.533 4.470 0.000 0.000 0.226 29 S C 1.511 175.657 174.600 -0.756 0.000 1.030 29 S CA -0.073 57.737 58.200 -0.651 0.000 0.956 29 S CB -0.459 62.505 63.200 -0.393 0.000 0.900 29 S HN 0.671 nan 8.310 nan 0.000 0.510 30 I N 3.437 123.798 120.570 -0.349 0.000 2.300 30 I HA -0.176 3.994 4.170 0.000 0.000 0.252 30 I C 2.407 178.399 176.117 -0.208 0.000 1.119 30 I CA 1.188 62.351 61.300 -0.229 0.000 1.384 30 I CB -0.746 37.201 38.000 -0.088 0.000 1.062 30 I HN 0.409 nan 8.210 nan 0.000 0.426 31 A N -0.265 122.425 122.820 -0.215 0.000 1.972 31 A HA -0.214 4.106 4.320 0.000 0.000 0.219 31 A C 2.020 179.601 177.584 -0.005 0.000 1.169 31 A CA 2.186 54.184 52.037 -0.065 0.000 0.635 31 A CB -0.936 18.081 19.000 0.028 0.000 0.810 31 A HN 0.743 nan 8.150 nan 0.000 0.446 32 Y N -1.617 118.704 120.300 0.036 0.000 2.467 32 Y HA 0.237 4.787 4.550 0.000 0.000 0.259 32 Y C 1.076 177.011 175.900 0.058 0.000 1.084 32 Y CA -0.181 57.954 58.100 0.059 0.000 1.275 32 Y CB -0.376 38.162 38.460 0.131 0.000 1.208 32 Y HN 0.280 nan 8.280 nan 0.000 0.511 33 D N 0.845 121.185 120.400 -0.100 0.000 2.363 33 D HA -0.112 4.528 4.640 0.000 0.000 0.226 33 D C 1.168 177.325 176.300 -0.238 0.000 1.020 33 D CA 0.433 54.429 54.000 -0.007 0.000 0.892 33 D CB -0.226 40.503 40.800 -0.118 0.000 0.900 33 D HN 0.552 nan 8.370 nan 0.000 0.531 34 Q N 0.115 119.745 119.800 -0.284 0.000 2.226 34 Q HA -0.136 4.205 4.340 0.000 0.000 0.204 34 Q C 2.065 177.727 176.000 -0.564 0.000 0.975 34 Q CA 1.259 56.786 55.803 -0.459 0.000 0.866 34 Q CB -0.178 28.399 28.738 -0.269 0.000 0.915 34 Q HN 0.526 nan 8.270 nan 0.000 0.440 35 R N 0.301 120.515 120.500 -0.478 0.000 2.328 35 R HA -0.066 4.274 4.340 0.000 0.000 0.207 35 R C 1.154 177.195 176.300 -0.433 0.000 1.056 35 R CA 0.747 56.563 56.100 -0.474 0.000 1.016 35 R CB -0.212 29.736 30.300 -0.585 0.000 0.872 35 R HN 0.223 nan 8.270 nan 0.000 0.471 36 L N 2.030 122.991 121.223 -0.438 0.000 2.627 36 L HA 0.094 4.435 4.340 0.000 0.000 0.232 36 L C 1.930 178.577 176.870 -0.371 0.000 1.150 36 L CA 0.128 54.795 54.840 -0.289 0.000 0.917 36 L CB 0.033 41.979 42.059 -0.187 0.000 1.104 36 L HN 0.319 nan 8.230 nan 0.000 0.445 37 S N 0.138 115.460 115.700 -0.630 0.000 2.353 37 S HA -0.273 4.197 4.470 0.000 0.000 0.222 37 S C 1.846 176.148 174.600 -0.497 0.000 1.035 37 S CA 1.529 59.184 58.200 -0.907 0.000 1.025 37 S CB -0.240 61.803 63.200 -1.929 0.000 0.902 37 S HN 0.427 nan 8.310 nan 0.000 0.440 38 E N 1.707 121.714 120.200 -0.323 0.000 2.077 38 E HA -0.110 4.241 4.350 0.000 0.000 0.193 38 E C 2.101 178.660 176.600 -0.068 0.000 0.989 38 E CA 1.639 57.961 56.400 -0.131 0.000 0.800 38 E CB -0.644 29.017 29.700 -0.066 0.000 0.746 38 E HN 0.607 nan 8.360 nan 0.000 0.452 39 V N -0.934 118.949 119.914 -0.052 0.000 2.548 39 V HA -0.129 3.991 4.120 0.000 0.000 0.249 39 V C 2.088 178.189 176.094 0.012 0.000 1.055 39 V CA 2.103 64.406 62.300 0.005 0.000 1.065 39 V CB -0.833 31.028 31.823 0.063 0.000 0.681 39 V HN 0.156 nan 8.190 nan 0.000 0.462 40 D N 0.756 121.137 120.400 -0.032 0.000 2.117 40 D HA -0.151 4.489 4.640 0.000 0.000 0.197 40 D C 1.888 178.204 176.300 0.026 0.000 0.987 40 D CA 2.005 56.009 54.000 0.007 0.000 0.829 40 D CB -0.290 40.473 40.800 -0.062 0.000 0.961 40 D HN 0.535 nan 8.370 nan 0.000 0.460 41 I N 0.162 120.730 120.570 -0.002 0.000 2.226 41 I HA -0.234 3.936 4.170 0.000 0.000 0.245 41 I C 2.364 178.514 176.117 0.056 0.000 1.100 41 I CA 0.741 62.066 61.300 0.041 0.000 1.374 41 I CB -0.236 37.794 38.000 0.049 0.000 1.057 41 I HN 0.099 nan 8.210 nan 0.000 0.413 42 Q N 0.518 120.342 119.800 0.041 0.000 2.084 42 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 42 Q C 2.364 178.409 176.000 0.075 0.000 0.978 42 Q CA 1.799 57.631 55.803 0.048 0.000 0.844 42 Q CB -0.815 27.939 28.738 0.026 0.000 0.898 42 Q HN 0.607 nan 8.270 nan 0.000 0.426 43 G N 0.171 109.021 108.800 0.084 0.000 2.418 43 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 43 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 43 G C 1.668 176.645 174.900 0.129 0.000 1.158 43 G CA 1.028 46.194 45.100 0.109 0.000 0.771 43 G HN 0.328 nan 8.290 nan 0.000 0.545 44 S N 0.299 116.068 115.700 0.116 0.000 2.383 44 S HA -0.018 4.453 4.470 0.000 0.000 0.227 44 S C 2.396 177.090 174.600 0.157 0.000 1.026 44 S CA 1.139 59.426 58.200 0.146 0.000 0.981 44 S CB -0.217 63.054 63.200 0.119 0.000 0.818 44 S HN 0.351 nan 8.310 nan 0.000 0.472 45 M N 1.060 120.730 119.600 0.116 0.000 2.117 45 M HA -0.086 4.394 4.480 0.000 0.000 0.262 45 M C 2.508 178.864 176.300 0.094 0.000 1.065 45 M CA 1.461 56.817 55.300 0.093 0.000 1.114 45 M CB -0.549 32.093 32.600 0.070 0.000 1.361 45 M HN 0.397 nan 8.290 nan 0.000 0.408 46 A N -0.599 122.287 122.820 0.111 0.000 1.898 46 A HA -0.203 4.118 4.320 0.000 0.000 0.216 46 A C 1.994 179.649 177.584 0.118 0.000 1.181 46 A CA 1.339 53.439 52.037 0.105 0.000 0.620 46 A CB -1.027 18.046 19.000 0.121 0.000 0.819 46 A HN 0.517 nan 8.150 nan 0.000 0.442 47 Y N 0.600 120.921 120.300 0.036 0.000 2.145 47 Y HA -0.103 4.447 4.550 0.001 0.000 0.286 47 Y C 2.748 178.663 175.900 0.025 0.000 1.145 47 Y CA 1.131 59.246 58.100 0.026 0.000 1.148 47 Y CB -0.597 37.881 38.460 0.031 0.000 0.981 47 Y HN 0.321 nan 8.280 nan 0.000 0.507 48 A N 0.294 123.180 122.820 0.109 0.000 1.917 48 A HA -0.283 4.038 4.320 0.000 0.000 0.219 48 A C 2.250 179.810 177.584 -0.040 0.000 1.182 48 A CA 2.280 54.337 52.037 0.033 0.000 0.633 48 A CB -0.659 18.386 19.000 0.075 0.000 0.819 48 A HN 0.526 nan 8.150 nan 0.000 0.448 49 K N -0.628 119.760 120.400 -0.021 0.000 2.032 49 K HA -0.097 4.223 4.320 0.000 0.000 0.209 49 K C 2.308 178.862 176.600 -0.077 0.000 1.048 49 K CA 1.246 57.513 56.287 -0.032 0.000 0.927 49 K CB -0.334 32.162 32.500 -0.007 0.000 0.712 49 K HN 0.465 nan 8.250 nan 0.000 0.441 50 A N 1.222 123.966 122.820 -0.127 0.000 1.969 50 A HA -0.082 4.239 4.320 0.000 0.000 0.218 50 A C 2.074 179.525 177.584 -0.222 0.000 1.169 50 A CA 1.022 52.959 52.037 -0.168 0.000 0.635 50 A CB -0.487 18.392 19.000 -0.201 0.000 0.810 50 A HN 0.155 nan 8.150 nan 0.000 0.445 51 L N -0.669 120.372 121.223 -0.303 0.000 2.083 51 L HA -0.165 4.175 4.340 0.000 0.000 0.209 51 L C 2.747 179.542 176.870 -0.125 0.000 1.083 51 L CA 1.525 56.214 54.840 -0.252 0.000 0.752 51 L CB -0.396 41.518 42.059 -0.242 0.000 0.899 51 L HN 0.497 nan 8.230 nan 0.000 0.433 52 E N 0.985 121.130 120.200 -0.091 0.000 2.072 52 E HA -0.274 4.076 4.350 0.000 0.000 0.191 52 E C 2.103 178.672 176.600 -0.051 0.000 0.985 52 E CA 1.354 57.722 56.400 -0.053 0.000 0.801 52 E CB 0.098 29.778 29.700 -0.034 0.000 0.750 52 E HN 0.352 nan 8.360 nan 0.000 0.452 53 K N 0.021 120.384 120.400 -0.060 0.000 2.147 53 K HA -0.065 4.255 4.320 0.000 0.000 0.205 53 K C 1.759 178.328 176.600 -0.053 0.000 1.049 53 K CA 1.166 57.423 56.287 -0.050 0.000 0.936 53 K CB -0.138 32.332 32.500 -0.051 0.000 0.722 53 K HN 0.077 nan 8.250 nan 0.000 0.446 54 A N -0.004 122.773 122.820 -0.072 0.000 2.235 54 A HA 0.178 4.498 4.320 0.000 0.000 0.208 54 A C 1.334 178.889 177.584 -0.048 0.000 1.172 54 A CA 0.836 52.834 52.037 -0.065 0.000 0.786 54 A CB -0.508 18.438 19.000 -0.090 0.000 0.804 54 A HN 0.569 nan 8.150 nan 0.000 0.479 55 G N -0.734 108.040 108.800 -0.042 0.000 2.162 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 55 G C 0.742 175.627 174.900 -0.026 0.000 0.976 55 G CA 0.468 45.550 45.100 -0.029 0.000 0.655 55 G HN 0.354 nan 8.290 nan 0.000 0.533 56 I N -0.143 120.406 120.570 -0.036 0.000 2.500 56 I HA 0.241 4.412 4.170 0.000 0.000 0.252 56 I C 1.555 177.663 176.117 -0.015 0.000 1.142 56 I CA 1.062 62.347 61.300 -0.026 0.000 1.451 56 I CB -0.647 37.331 38.000 -0.037 0.000 1.093 56 I HN 0.213 nan 8.210 nan 0.000 0.430 57 L N 0.392 121.602 121.223 -0.021 0.000 2.342 57 L HA 0.330 4.670 4.340 0.000 0.000 0.271 57 L C 0.527 177.392 176.870 -0.010 0.000 1.008 57 L CA -0.573 54.262 54.840 -0.009 0.000 0.818 57 L CB 1.975 44.029 42.059 -0.009 0.000 1.296 57 L HN 0.074 nan 8.230 nan 0.000 0.427 58 T N -2.389 112.163 114.554 -0.003 0.000 2.847 58 T HA 0.271 4.621 4.350 0.000 0.000 0.279 58 T C 0.883 175.582 174.700 -0.002 0.000 0.984 58 T CA -0.703 61.395 62.100 -0.003 0.000 0.988 58 T CB 1.388 70.256 68.868 0.001 0.000 1.040 58 T HN 0.545 nan 8.240 nan 0.000 0.528 59 K N 0.153 120.551 120.400 -0.002 0.000 2.063 59 K HA -0.104 4.216 4.320 0.000 0.000 0.208 59 K C 2.482 179.084 176.600 0.004 0.000 1.048 59 K CA 1.784 58.071 56.287 -0.001 0.000 0.928 59 K CB -0.662 31.837 32.500 -0.001 0.000 0.713 59 K HN 0.639 nan 8.250 nan 0.000 0.442 60 T N 1.264 115.821 114.554 0.005 0.000 2.777 60 T HA -0.130 4.221 4.350 0.000 0.000 0.266 60 T C 1.618 176.325 174.700 0.011 0.000 1.040 60 T CA 1.272 63.376 62.100 0.007 0.000 1.141 60 T CB -0.135 68.737 68.868 0.006 0.000 0.868 60 T HN 0.315 nan 8.240 nan 0.000 0.444 61 E N 0.542 120.749 120.200 0.011 0.000 2.058 61 E HA -0.142 4.208 4.350 0.000 0.000 0.194 61 E C 2.141 178.752 176.600 0.019 0.000 0.997 61 E CA 0.944 57.353 56.400 0.016 0.000 0.801 61 E CB -0.293 29.416 29.700 0.015 0.000 0.746 61 E HN 0.199 nan 8.360 nan 0.000 0.450 62 L N 1.828 123.060 121.223 0.014 0.000 1.990 62 L HA -0.253 4.087 4.340 0.000 0.000 0.213 62 L C 1.892 178.774 176.870 0.020 0.000 1.072 62 L CA 1.938 56.787 54.840 0.016 0.000 0.755 62 L CB -0.420 41.643 42.059 0.007 0.000 0.889 62 L HN 0.087 nan 8.230 nan 0.000 0.432 63 E N -0.495 119.715 120.200 0.016 0.000 2.058 63 E HA -0.279 4.072 4.350 0.000 0.000 0.194 63 E C 2.147 178.760 176.600 0.022 0.000 0.997 63 E CA 1.756 58.166 56.400 0.017 0.000 0.801 63 E CB -0.219 29.489 29.700 0.013 0.000 0.746 63 E HN 0.542 nan 8.360 nan 0.000 0.450 64 K N 0.446 120.859 120.400 0.022 0.000 2.057 64 K HA -0.106 4.214 4.320 0.000 0.000 0.207 64 K C 2.206 178.826 176.600 0.033 0.000 1.049 64 K CA 1.024 57.325 56.287 0.024 0.000 0.931 64 K CB -0.110 32.403 32.500 0.022 0.000 0.714 64 K HN 0.127 nan 8.250 nan 0.000 0.440 65 I N 1.149 121.741 120.570 0.037 0.000 2.202 65 I HA -0.274 3.896 4.170 0.000 0.000 0.242 65 I C 2.206 178.355 176.117 0.053 0.000 1.091 65 I CA 1.143 62.473 61.300 0.049 0.000 1.368 65 I CB -0.213 37.819 38.000 0.055 0.000 1.058 65 I HN 0.108 nan 8.210 nan 0.000 0.410 66 L N -0.161 121.090 121.223 0.046 0.000 2.046 66 L HA -0.236 4.104 4.340 0.000 0.000 0.208 66 L C 2.753 179.651 176.870 0.046 0.000 1.077 66 L CA 1.539 56.407 54.840 0.047 0.000 0.747 66 L CB -0.626 41.455 42.059 0.037 0.000 0.896 66 L HN 0.287 nan 8.230 nan 0.000 0.432 67 S N 0.082 115.806 115.700 0.039 0.000 2.368 67 S HA -0.130 4.340 4.470 0.000 0.000 0.225 67 S C 2.004 176.631 174.600 0.043 0.000 1.030 67 S CA 1.408 59.630 58.200 0.036 0.000 0.999 67 S CB -0.385 62.831 63.200 0.028 0.000 0.844 67 S HN 0.500 nan 8.310 nan 0.000 0.459 68 G N 1.441 110.270 108.800 0.047 0.000 2.402 68 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 68 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 68 G C 1.458 176.404 174.900 0.076 0.000 1.162 68 G CA 0.757 45.890 45.100 0.055 0.000 0.777 68 G HN 0.513 nan 8.290 nan 0.000 0.539 69 L N 0.178 121.450 121.223 0.081 0.000 2.083 69 L HA -0.088 4.252 4.340 0.000 0.000 0.209 69 L C 2.915 179.845 176.870 0.100 0.000 1.083 69 L CA 1.281 56.181 54.840 0.099 0.000 0.752 69 L CB -0.376 41.737 42.059 0.090 0.000 0.899 69 L HN 0.322 nan 8.230 nan 0.000 0.433 70 E N 0.078 120.324 120.200 0.078 0.000 2.072 70 E HA -0.220 4.130 4.350 0.000 0.000 0.191 70 E C 2.177 178.826 176.600 0.081 0.000 0.985 70 E CA 1.024 57.467 56.400 0.072 0.000 0.801 70 E CB -0.006 29.726 29.700 0.053 0.000 0.750 70 E HN 0.440 nan 8.360 nan 0.000 0.452 71 K N 0.576 121.019 120.400 0.072 0.000 2.057 71 K HA -0.130 4.190 4.320 0.000 0.000 0.207 71 K C 2.165 178.824 176.600 0.098 0.000 1.049 71 K CA 1.046 57.372 56.287 0.066 0.000 0.931 71 K CB -0.144 32.383 32.500 0.044 0.000 0.714 71 K HN 0.130 nan 8.250 nan 0.000 0.440 72 I N 0.595 121.250 120.570 0.141 0.000 2.226 72 I HA -0.290 3.880 4.170 0.000 0.000 0.245 72 I C 2.649 178.942 176.117 0.293 0.000 1.100 72 I CA 0.908 62.348 61.300 0.232 0.000 1.374 72 I CB -0.310 37.867 38.000 0.294 0.000 1.057 72 I HN 0.157 nan 8.210 nan 0.000 0.413 73 S N 0.592 116.432 115.700 0.233 0.000 2.365 73 S HA -0.300 4.170 4.470 0.000 0.000 0.225 73 S C 2.023 176.745 174.600 0.203 0.000 1.039 73 S CA 2.191 60.522 58.200 0.219 0.000 1.033 73 S CB -0.225 63.051 63.200 0.127 0.000 0.887 73 S HN 0.450 nan 8.310 nan 0.000 0.447 74 E N 0.916 121.200 120.200 0.140 0.000 2.077 74 E HA -0.137 4.213 4.350 0.000 0.000 0.193 74 E C 1.976 178.639 176.600 0.105 0.000 0.989 74 E CA 1.769 58.232 56.400 0.104 0.000 0.800 74 E CB -0.344 29.396 29.700 0.067 0.000 0.746 74 E HN 0.697 nan 8.360 nan 0.000 0.452 75 E N -0.855 119.404 120.200 0.098 0.000 2.085 75 E HA -0.204 4.146 4.350 0.000 0.000 0.194 75 E C 1.933 178.570 176.600 0.062 0.000 0.994 75 E CA 1.375 57.796 56.400 0.036 0.000 0.801 75 E CB -0.323 29.372 29.700 -0.009 0.000 0.743 75 E HN 0.441 nan 8.360 nan 0.000 0.453 76 W N 0.809 122.191 121.300 0.137 0.000 2.381 76 W HA -0.122 4.538 4.660 -0.000 0.000 0.301 76 W C 2.787 179.325 176.519 0.032 0.000 1.205 76 W CA 0.831 58.209 57.345 0.054 0.000 1.285 76 W CB -0.237 29.184 29.460 -0.065 0.000 1.133 76 W HN -0.055 nan 8.180 nan 0.000 0.521 77 S N 0.041 115.899 115.700 0.264 0.000 2.383 77 S HA -0.198 4.272 4.470 0.000 0.000 0.229 77 S C 1.947 176.616 174.600 0.115 0.000 1.030 77 S CA 1.969 60.262 58.200 0.155 0.000 1.002 77 S CB -0.672 62.595 63.200 0.111 0.000 0.829 77 S HN 0.373 nan 8.310 nan 0.000 0.467 78 K N 0.670 121.130 120.400 0.100 0.000 2.444 78 K HA 0.445 4.765 4.320 0.000 0.000 0.193 78 K C 1.251 177.888 176.600 0.060 0.000 1.024 78 K CA 0.735 57.059 56.287 0.063 0.000 1.077 78 K CB -1.268 31.255 32.500 0.038 0.000 0.833 78 K HN 0.617 nan 8.250 nan 0.000 0.517 79 G N -0.442 108.417 108.800 0.097 0.000 2.233 79 G HA2 -0.215 3.746 3.960 0.000 0.000 0.270 79 G HA3 -0.215 3.746 3.960 0.000 0.000 0.270 79 G C 0.907 175.823 174.900 0.028 0.000 1.011 79 G CA 0.583 45.738 45.100 0.092 0.000 0.762 79 G HN 0.714 nan 8.290 nan 0.000 0.511 80 V N -0.394 119.515 119.914 -0.009 0.000 3.621 80 V HA 0.360 4.480 4.120 0.000 0.000 0.285 80 V C 1.145 177.143 176.094 -0.160 0.000 1.346 80 V CA -0.018 62.242 62.300 -0.067 0.000 1.104 80 V CB -0.324 31.466 31.823 -0.055 0.000 0.913 80 V HN 0.459 nan 8.190 nan 0.000 0.432 81 F N 0.916 120.621 119.950 -0.409 0.000 2.572 81 F HA 0.240 4.767 4.527 0.000 0.000 0.370 81 F C 0.187 175.689 175.800 -0.497 0.000 1.103 81 F CA 0.376 57.968 58.000 -0.680 0.000 1.286 81 F CB 0.794 38.807 39.000 -1.644 0.000 1.105 81 F HN -0.197 nan 8.300 nan 0.000 0.583 82 V N 7.572 126.926 119.914 -0.932 0.000 2.333 82 V HA 0.229 4.350 4.120 0.000 0.000 0.274 82 V C -0.281 175.587 176.094 -0.376 0.000 1.028 82 V CA -0.778 61.226 62.300 -0.494 0.000 0.851 82 V CB 1.014 32.597 31.823 -0.399 0.000 1.000 82 V HN 0.546 nan 8.190 nan 0.000 0.456 83 V N 6.438 126.348 119.914 -0.006 0.000 2.546 83 V HA 0.354 4.474 4.120 0.000 0.000 0.284 83 V C 0.387 176.506 176.094 0.042 0.000 1.050 83 V CA -0.541 61.851 62.300 0.154 0.000 0.981 83 V CB 1.376 33.327 31.823 0.213 0.000 0.990 83 V HN 0.799 nan 8.190 nan 0.000 0.474 84 K N 3.034 123.463 120.400 0.048 0.000 2.166 84 K HA 0.535 4.855 4.320 0.000 0.000 0.245 84 K C 1.218 177.834 176.600 0.026 0.000 0.967 84 K CA -0.216 56.078 56.287 0.013 0.000 0.863 84 K CB 1.377 33.873 32.500 -0.006 0.000 1.107 84 K HN 0.605 nan 8.250 nan 0.000 0.436 85 Q N 0.579 120.386 119.800 0.013 0.000 2.197 85 Q HA -0.188 4.153 4.340 0.000 0.000 0.207 85 Q C 1.871 177.880 176.000 0.016 0.000 0.984 85 Q CA 2.679 58.490 55.803 0.014 0.000 0.869 85 Q CB -1.010 27.732 28.738 0.007 0.000 0.906 85 Q HN 0.779 nan 8.270 nan 0.000 0.426 86 S N -0.257 115.452 115.700 0.016 0.000 2.522 86 S HA 0.005 4.475 4.470 0.000 0.000 0.227 86 S C 0.116 174.731 174.600 0.025 0.000 0.986 86 S CA 0.279 58.489 58.200 0.017 0.000 0.929 86 S CB -0.045 63.163 63.200 0.013 0.000 0.769 86 S HN 0.584 nan 8.310 nan 0.000 0.529 87 D N 2.560 122.983 120.400 0.037 0.000 2.349 87 D HA 0.219 4.859 4.640 0.000 0.000 0.266 87 D C 0.634 176.948 176.300 0.023 0.000 1.293 87 D CA 0.175 54.204 54.000 0.049 0.000 0.926 87 D CB 1.092 41.947 40.800 0.092 0.000 1.090 87 D HN 0.402 nan 8.370 nan 0.000 0.502 88 E N 1.207 121.415 120.200 0.014 0.000 2.158 88 E HA -0.014 4.336 4.350 0.000 0.000 0.191 88 E C 0.034 176.615 176.600 -0.032 0.000 0.982 88 E CA 0.781 57.180 56.400 -0.003 0.000 0.823 88 E CB 0.237 29.943 29.700 0.009 0.000 0.766 88 E HN 0.618 nan 8.360 nan 0.000 0.468 89 D N -2.320 118.060 120.400 -0.032 0.000 2.665 89 D HA 0.077 4.717 4.640 0.000 0.000 0.287 89 D C 0.414 176.631 176.300 -0.139 0.000 1.266 89 D CA -0.770 53.172 54.000 -0.097 0.000 0.830 89 D CB 0.060 40.839 40.800 -0.036 0.000 1.356 89 D HN -0.134 nan 8.370 nan 0.000 0.437 90 I N 0.140 120.524 120.570 -0.310 0.000 2.264 90 I HA -0.191 3.979 4.170 0.000 0.000 0.248 90 I C 1.607 177.533 176.117 -0.318 0.000 1.111 90 I CA 1.882 62.960 61.300 -0.370 0.000 1.382 90 I CB -0.516 37.151 38.000 -0.554 0.000 1.060 90 I HN 0.517 nan 8.210 nan 0.000 0.418 91 H N -0.938 118.093 119.070 -0.066 0.000 2.353 91 H HA -0.104 4.452 4.556 0.000 0.000 0.300 91 H C 2.134 177.437 175.328 -0.042 0.000 1.090 91 H CA 1.936 57.948 56.048 -0.060 0.000 1.327 91 H CB -0.780 28.938 29.762 -0.074 0.000 1.383 91 H HN 0.274 nan 8.280 nan 0.000 0.508 92 T N 0.413 115.006 114.554 0.066 0.000 2.821 92 T HA -0.106 4.244 4.350 0.000 0.000 0.267 92 T C 2.378 177.126 174.700 0.080 0.000 1.046 92 T CA 0.966 63.093 62.100 0.044 0.000 1.139 92 T CB -0.401 68.487 68.868 0.034 0.000 0.871 92 T HN 0.503 nan 8.240 nan 0.000 0.454 93 A N 2.620 125.504 122.820 0.106 0.000 1.877 93 A HA -0.159 4.161 4.320 0.000 0.000 0.216 93 A C 2.275 180.054 177.584 0.325 0.000 1.186 93 A CA 1.524 53.706 52.037 0.241 0.000 0.620 93 A CB -0.642 18.528 19.000 0.282 0.000 0.822 93 A HN 0.366 nan 8.150 nan 0.000 0.443 94 N N -0.385 118.442 118.700 0.212 0.000 2.244 94 N HA -0.141 4.599 4.740 0.000 0.000 0.183 94 N C 1.715 177.333 175.510 0.180 0.000 1.016 94 N CA 1.373 54.566 53.050 0.237 0.000 0.866 94 N CB -0.377 38.193 38.487 0.137 0.000 0.980 94 N HN 0.779 nan 8.380 nan 0.000 0.430 95 E N 1.225 121.492 120.200 0.112 0.000 2.051 95 E HA -0.190 4.160 4.350 0.000 0.000 0.192 95 E C 2.101 178.745 176.600 0.074 0.000 0.991 95 E CA 0.792 57.231 56.400 0.064 0.000 0.799 95 E CB 0.075 29.776 29.700 0.001 0.000 0.748 95 E HN 0.222 nan 8.360 nan 0.000 0.449 96 R N 0.293 120.845 120.500 0.086 0.000 2.083 96 R HA -0.201 4.139 4.340 0.000 0.000 0.237 96 R C 2.517 178.857 176.300 0.067 0.000 1.137 96 R CA 1.811 57.951 56.100 0.067 0.000 0.951 96 R CB -0.225 30.116 30.300 0.069 0.000 0.851 96 R HN -0.020 nan 8.270 nan 0.000 0.434 97 R N 0.816 121.389 120.500 0.122 0.000 2.091 97 R HA -0.126 4.214 4.340 0.000 0.000 0.238 97 R C 2.179 178.521 176.300 0.071 0.000 1.136 97 R CA 1.465 57.614 56.100 0.082 0.000 0.959 97 R CB -0.948 29.476 30.300 0.207 0.000 0.856 97 R HN 0.352 nan 8.270 nan 0.000 0.437 98 L N 0.936 122.220 121.223 0.100 0.000 2.046 98 L HA -0.099 4.241 4.340 0.000 0.000 0.208 98 L C 2.200 179.100 176.870 0.049 0.000 1.077 98 L CA 1.950 56.837 54.840 0.078 0.000 0.747 98 L CB -0.544 41.568 42.059 0.088 0.000 0.896 98 L HN 0.209 nan 8.230 nan 0.000 0.432 99 K N -0.479 119.947 120.400 0.043 0.000 2.057 99 K HA -0.212 4.109 4.320 0.000 0.000 0.207 99 K C 1.935 178.544 176.600 0.014 0.000 1.049 99 K CA 1.790 58.094 56.287 0.028 0.000 0.931 99 K CB -0.099 32.415 32.500 0.025 0.000 0.714 99 K HN 0.479 nan 8.250 nan 0.000 0.440 100 E N 0.470 120.673 120.200 0.006 0.000 2.085 100 E HA -0.196 4.154 4.350 0.000 0.000 0.194 100 E C 2.061 178.653 176.600 -0.012 0.000 0.994 100 E CA 1.278 57.669 56.400 -0.014 0.000 0.801 100 E CB -0.029 29.648 29.700 -0.039 0.000 0.743 100 E HN 0.320 nan 8.360 nan 0.000 0.453 101 L N 0.284 121.506 121.223 -0.002 0.000 2.131 101 L HA 0.000 4.340 4.340 0.000 0.000 0.206 101 L C 2.349 179.224 176.870 0.009 0.000 1.087 101 L CA 0.753 55.593 54.840 0.001 0.000 0.767 101 L CB -0.059 42.007 42.059 0.012 0.000 0.917 101 L HN 0.240 nan 8.230 nan 0.000 0.441 102 I N -4.461 116.119 120.570 0.017 0.000 4.338 102 I HA 0.520 4.690 4.170 0.000 0.000 0.329 102 I C 0.838 176.965 176.117 0.017 0.000 1.378 102 I CA 0.043 61.354 61.300 0.018 0.000 1.170 102 I CB 0.411 38.426 38.000 0.026 0.000 1.206 102 I HN 0.147 nan 8.210 nan 0.000 0.432 103 G N 2.226 111.035 108.800 0.015 0.000 2.632 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.224 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.224 103 G C 0.046 174.957 174.900 0.020 0.000 1.341 103 G CA 0.260 45.369 45.100 0.014 0.000 0.880 103 G HN 0.255 nan 8.290 nan 0.000 0.566 104 D N 0.185 120.596 120.400 0.018 0.000 2.172 104 D HA -0.190 4.450 4.640 0.000 0.000 0.196 104 D C 2.567 178.884 176.300 0.027 0.000 0.999 104 D CA 2.048 56.061 54.000 0.021 0.000 0.856 104 D CB -0.328 40.482 40.800 0.017 0.000 0.934 104 D HN 0.825 nan 8.370 nan 0.000 0.453 105 I N -1.533 119.053 120.570 0.027 0.000 2.567 105 I HA -0.112 4.058 4.170 0.000 0.000 0.257 105 I C 2.214 178.357 176.117 0.043 0.000 1.184 105 I CA 1.119 62.438 61.300 0.032 0.000 1.451 105 I CB -0.305 37.712 38.000 0.027 0.000 1.089 105 I HN -0.160 nan 8.210 nan 0.000 0.441 106 A N 2.121 124.967 122.820 0.043 0.000 1.940 106 A HA -0.069 4.251 4.320 0.000 0.000 0.219 106 A C 2.396 180.019 177.584 0.065 0.000 1.176 106 A CA 1.699 53.769 52.037 0.055 0.000 0.631 106 A CB -1.612 17.418 19.000 0.050 0.000 0.814 106 A HN 0.563 nan 8.150 nan 0.000 0.446 107 G N -0.448 108.386 108.800 0.056 0.000 2.498 107 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 107 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 107 G C 1.510 176.462 174.900 0.087 0.000 1.119 107 G CA 0.943 46.083 45.100 0.066 0.000 0.766 107 G HN 0.623 nan 8.290 nan 0.000 0.552 108 K N -0.515 119.932 120.400 0.078 0.000 2.288 108 K HA 0.094 4.414 4.320 0.000 0.000 0.201 108 K C 2.183 178.856 176.600 0.122 0.000 1.048 108 K CA 0.162 56.498 56.287 0.083 0.000 0.956 108 K CB -0.111 32.422 32.500 0.056 0.000 0.746 108 K HN 0.270 nan 8.250 nan 0.000 0.461 109 L N 0.988 122.296 121.223 0.142 0.000 2.079 109 L HA -0.207 4.133 4.340 0.000 0.000 0.210 109 L C 1.869 178.917 176.870 0.296 0.000 1.081 109 L CA 1.876 56.838 54.840 0.205 0.000 0.752 109 L CB -0.492 41.672 42.059 0.174 0.000 0.896 109 L HN 0.301 nan 8.230 nan 0.000 0.433 110 H N -1.200 117.932 119.070 0.104 0.000 2.547 110 H HA 0.085 4.641 4.556 0.000 0.000 0.266 110 H C -0.115 175.263 175.328 0.084 0.000 0.988 110 H CA 0.102 56.182 56.048 0.054 0.000 1.147 110 H CB 0.028 29.794 29.762 0.007 0.000 1.365 110 H HN 0.277 nan 8.280 nan 0.000 0.589 111 T N 0.074 114.712 114.554 0.139 0.000 2.831 111 T HA 0.084 4.434 4.350 0.000 0.000 0.291 111 T C 1.261 176.017 174.700 0.093 0.000 0.981 111 T CA 0.832 62.980 62.100 0.080 0.000 1.174 111 T CB 0.461 69.378 68.868 0.081 0.000 0.929 111 T HN 0.633 nan 8.240 nan 0.000 0.532 112 G N 2.979 111.772 108.800 -0.012 0.000 2.189 112 G HA2 -0.303 3.658 3.960 0.000 0.000 0.267 112 G HA3 -0.303 3.658 3.960 0.000 0.000 0.267 112 G C 0.271 175.115 174.900 -0.093 0.000 0.975 112 G CA 0.579 45.678 45.100 -0.003 0.000 0.644 112 G HN 0.821 nan 8.290 nan 0.000 0.537 113 R N 0.192 120.492 120.500 -0.333 0.000 2.573 113 R HA 0.679 5.019 4.340 0.000 0.000 0.272 113 R C -0.142 175.754 176.300 -0.674 0.000 1.009 113 R CA 0.256 56.000 56.100 -0.592 0.000 1.059 113 R CB 1.284 31.063 30.300 -0.869 0.000 1.112 113 R HN 0.317 nan 8.270 nan 0.000 0.517 114 S N 0.529 115.987 115.700 -0.403 0.000 2.570 114 S HA 0.338 4.809 4.470 0.000 0.000 0.286 114 S C 0.536 175.054 174.600 -0.136 0.000 1.099 114 S CA -0.870 57.188 58.200 -0.236 0.000 0.913 114 S CB 1.648 64.728 63.200 -0.201 0.000 1.085 114 S HN 0.682 nan 8.310 nan 0.000 0.480 115 R N 2.119 122.562 120.500 -0.095 0.000 2.193 115 R HA -0.031 4.309 4.340 0.000 0.000 0.229 115 R C 1.194 177.321 176.300 -0.288 0.000 1.110 115 R CA 1.089 57.054 56.100 -0.225 0.000 0.988 115 R CB -1.098 29.071 30.300 -0.218 0.000 0.871 115 R HN 0.616 nan 8.270 nan 0.000 0.458 116 N N 1.335 119.853 118.700 -0.304 0.000 2.084 116 N HA -0.153 4.587 4.740 0.000 0.000 0.190 116 N C 1.273 176.678 175.510 -0.175 0.000 1.030 116 N CA 1.752 54.609 53.050 -0.322 0.000 0.849 116 N CB -0.389 37.872 38.487 -0.377 0.000 1.012 116 N HN 0.415 nan 8.380 nan 0.000 0.423 117 D N 0.114 120.413 120.400 -0.168 0.000 2.289 117 D HA -0.108 4.532 4.640 0.000 0.000 0.207 117 D C 1.692 177.910 176.300 -0.136 0.000 0.966 117 D CA 0.524 54.444 54.000 -0.133 0.000 0.868 117 D CB -0.436 40.284 40.800 -0.133 0.000 0.943 117 D HN 0.329 nan 8.370 nan 0.000 0.514 118 Q N 0.484 120.177 119.800 -0.179 0.000 2.046 118 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 118 Q C 2.234 178.162 176.000 -0.120 0.000 0.975 118 Q CA 1.100 56.801 55.803 -0.171 0.000 0.836 118 Q CB 0.000 28.593 28.738 -0.242 0.000 0.896 118 Q HN 0.139 nan 8.270 nan 0.000 0.428 119 V N 0.376 120.186 119.914 -0.173 0.000 2.343 119 V HA -0.216 3.905 4.120 0.000 0.000 0.247 119 V C 2.296 178.440 176.094 0.083 0.000 1.051 119 V CA 1.886 64.174 62.300 -0.020 0.000 1.036 119 V CB -0.158 31.653 31.823 -0.020 0.000 0.654 119 V HN 0.547 nan 8.190 nan 0.000 0.451 120 V N -2.874 117.074 119.914 0.057 0.000 2.548 120 V HA -0.156 3.964 4.120 0.000 0.000 0.249 120 V C 2.299 178.399 176.094 0.010 0.000 1.055 120 V CA 2.279 64.630 62.300 0.086 0.000 1.065 120 V CB -1.607 30.255 31.823 0.065 0.000 0.681 120 V HN 0.533 nan 8.190 nan 0.000 0.462 121 T N 0.749 115.303 114.554 0.000 0.000 2.708 121 T HA -0.155 4.196 4.350 0.000 0.000 0.266 121 T C 1.647 176.430 174.700 0.139 0.000 1.037 121 T CA 2.003 64.129 62.100 0.042 0.000 1.146 121 T CB -0.470 68.416 68.868 0.030 0.000 0.865 121 T HN 0.557 nan 8.240 nan 0.000 0.435 122 D N 0.987 121.464 120.400 0.129 0.000 2.097 122 D HA -0.041 4.600 4.640 0.000 0.000 0.195 122 D C 2.021 178.440 176.300 0.198 0.000 0.989 122 D CA 0.584 54.679 54.000 0.157 0.000 0.827 122 D CB -0.544 40.357 40.800 0.169 0.000 0.966 122 D HN 0.150 nan 8.370 nan 0.000 0.456 123 L N 1.156 122.500 121.223 0.202 0.000 2.083 123 L HA -0.132 4.209 4.340 0.000 0.000 0.209 123 L C 1.859 178.891 176.870 0.270 0.000 1.083 123 L CA 1.742 56.746 54.840 0.273 0.000 0.752 123 L CB -0.286 41.957 42.059 0.307 0.000 0.899 123 L HN -0.107 nan 8.230 nan 0.000 0.433 124 K N -0.942 119.523 120.400 0.108 0.000 2.057 124 K HA -0.107 4.214 4.320 0.000 0.000 0.206 124 K C 2.098 178.759 176.600 0.101 0.000 1.050 124 K CA 1.364 57.661 56.287 0.017 0.000 0.935 124 K CB -0.257 32.178 32.500 -0.108 0.000 0.715 124 K HN 0.313 nan 8.250 nan 0.000 0.439 125 L N 0.097 121.405 121.223 0.142 0.000 2.046 125 L HA -0.187 4.153 4.340 0.000 0.000 0.208 125 L C 2.399 179.284 176.870 0.025 0.000 1.077 125 L CA 1.172 56.016 54.840 0.007 0.000 0.747 125 L CB -0.386 41.693 42.059 0.034 0.000 0.896 125 L HN 0.128 nan 8.230 nan 0.000 0.432 126 F N 0.391 120.341 119.950 -0.001 0.000 2.102 126 F HA -0.254 4.273 4.527 0.000 0.000 0.298 126 F C 2.442 178.234 175.800 -0.014 0.000 1.105 126 F CA 1.619 59.622 58.000 0.005 0.000 1.239 126 F CB -0.145 38.904 39.000 0.082 0.000 0.991 126 F HN -0.064 nan 8.300 nan 0.000 0.474 127 M N 0.141 119.773 119.600 0.053 0.000 2.175 127 M HA -0.191 4.289 4.480 0.000 0.000 0.264 127 M C 2.328 178.495 176.300 -0.222 0.000 1.063 127 M CA 1.677 56.892 55.300 -0.141 0.000 1.119 127 M CB -0.484 32.116 32.600 -0.000 0.000 1.377 127 M HN 0.129 nan 8.290 nan 0.000 0.415 128 K N 0.694 121.001 120.400 -0.154 0.000 2.026 128 K HA -0.233 4.087 4.320 0.000 0.000 0.208 128 K C 1.721 178.199 176.600 -0.204 0.000 1.048 128 K CA 1.995 58.183 56.287 -0.165 0.000 0.929 128 K CB -0.132 32.258 32.500 -0.183 0.000 0.713 128 K HN 0.186 nan 8.250 nan 0.000 0.439 129 N N 0.082 118.635 118.700 -0.245 0.000 2.142 129 N HA -0.098 4.643 4.740 0.000 0.000 0.186 129 N C 1.534 176.871 175.510 -0.289 0.000 1.023 129 N CA 1.864 54.764 53.050 -0.250 0.000 0.852 129 N CB -0.139 38.198 38.487 -0.250 0.000 0.998 129 N HN 0.065 nan 8.380 nan 0.000 0.424 130 S N -0.204 115.229 115.700 -0.445 0.000 2.382 130 S HA -0.040 4.430 4.470 0.000 0.000 0.228 130 S C 1.554 176.046 174.600 -0.181 0.000 1.027 130 S CA 0.527 58.498 58.200 -0.382 0.000 0.991 130 S CB -0.242 62.609 63.200 -0.582 0.000 0.823 130 S HN 0.236 nan 8.310 nan 0.000 0.469 131 L N 1.543 122.657 121.223 -0.181 0.000 2.217 131 L HA 0.069 4.409 4.340 0.000 0.000 0.211 131 L C 2.282 179.104 176.870 -0.079 0.000 1.107 131 L CA 1.264 56.051 54.840 -0.088 0.000 0.783 131 L CB -1.105 40.886 42.059 -0.114 0.000 0.919 131 L HN 0.191 nan 8.230 nan 0.000 0.442 132 S N -0.718 114.914 115.700 -0.113 0.000 2.387 132 S HA -0.035 4.436 4.470 0.000 0.000 0.226 132 S C 2.002 176.536 174.600 -0.109 0.000 1.026 132 S CA 0.898 59.035 58.200 -0.105 0.000 0.972 132 S CB -0.138 62.993 63.200 -0.115 0.000 0.814 132 S HN 0.350 nan 8.310 nan 0.000 0.477 133 I N 1.220 121.722 120.570 -0.113 0.000 2.252 133 I HA -0.129 4.041 4.170 0.000 0.000 0.245 133 I C 2.010 178.060 176.117 -0.110 0.000 1.102 133 I CA 1.124 62.338 61.300 -0.142 0.000 1.385 133 I CB -0.292 37.666 38.000 -0.071 0.000 1.064 133 I HN 0.229 nan 8.210 nan 0.000 0.414 134 I N -0.195 120.402 120.570 0.045 0.000 2.252 134 I HA -0.295 3.875 4.170 0.000 0.000 0.245 134 I C 2.774 178.962 176.117 0.118 0.000 1.102 134 I CA 1.278 62.684 61.300 0.177 0.000 1.385 134 I CB -0.289 37.876 38.000 0.275 0.000 1.064 134 I HN 0.207 nan 8.210 nan 0.000 0.414 135 S N 0.189 115.912 115.700 0.039 0.000 2.370 135 S HA -0.223 4.247 4.470 0.000 0.000 0.226 135 S C 2.090 176.681 174.600 -0.015 0.000 1.033 135 S CA 2.374 60.583 58.200 0.015 0.000 1.011 135 S CB -0.381 62.799 63.200 -0.032 0.000 0.852 135 S HN 0.428 nan 8.310 nan 0.000 0.457 136 T N 1.512 116.004 114.554 -0.103 0.000 2.684 136 T HA -0.114 4.236 4.350 0.000 0.000 0.267 136 T C 1.631 176.270 174.700 -0.102 0.000 1.036 136 T CA 1.694 63.699 62.100 -0.159 0.000 1.148 136 T CB -0.595 68.091 68.868 -0.303 0.000 0.863 136 T HN 0.563 nan 8.240 nan 0.000 0.436 137 H N 0.436 119.527 119.070 0.035 0.000 2.428 137 H HA 0.154 4.710 4.556 0.000 0.000 0.296 137 H C 2.359 177.710 175.328 0.039 0.000 1.062 137 H CA 0.567 56.637 56.048 0.036 0.000 1.350 137 H CB -0.576 29.212 29.762 0.043 0.000 1.403 137 H HN 0.247 nan 8.280 nan 0.000 0.533 138 L N 0.422 121.746 121.223 0.169 0.000 2.027 138 L HA -0.152 4.188 4.340 0.000 0.000 0.206 138 L C 2.058 178.975 176.870 0.079 0.000 1.074 138 L CA 0.792 55.707 54.840 0.127 0.000 0.745 138 L CB -0.153 42.000 42.059 0.156 0.000 0.898 138 L HN 0.176 nan 8.230 nan 0.000 0.433 139 L N -0.177 121.081 121.223 0.058 0.000 2.131 139 L HA -0.236 4.104 4.340 0.000 0.000 0.210 139 L C 2.471 179.359 176.870 0.030 0.000 1.092 139 L CA 1.590 56.450 54.840 0.032 0.000 0.759 139 L CB -1.288 40.779 42.059 0.014 0.000 0.903 139 L HN 0.443 nan 8.230 nan 0.000 0.435 140 Q N -0.102 119.726 119.800 0.045 0.000 2.119 140 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 140 Q C 2.267 178.288 176.000 0.036 0.000 0.972 140 Q CA 1.195 57.026 55.803 0.047 0.000 0.847 140 Q CB -0.138 28.647 28.738 0.078 0.000 0.903 140 Q HN 0.420 nan 8.270 nan 0.000 0.433 141 L N -0.154 121.092 121.223 0.038 0.000 1.994 141 L HA -0.170 4.170 4.340 0.000 0.000 0.208 141 L C 2.127 178.994 176.870 -0.005 0.000 1.071 141 L CA 1.586 56.431 54.840 0.009 0.000 0.745 141 L CB -0.352 41.711 42.059 0.006 0.000 0.892 141 L HN 0.394 nan 8.230 nan 0.000 0.431 142 I N 0.115 120.686 120.570 0.002 0.000 2.208 142 I HA -0.384 3.787 4.170 0.000 0.000 0.245 142 I C 2.647 178.756 176.117 -0.013 0.000 1.097 142 I CA 1.588 62.882 61.300 -0.011 0.000 1.363 142 I CB -0.369 37.630 38.000 -0.002 0.000 1.051 142 I HN 0.310 nan 8.210 nan 0.000 0.413 143 K N 0.579 120.979 120.400 -0.001 0.000 2.057 143 K HA -0.175 4.145 4.320 0.000 0.000 0.207 143 K C 2.061 178.662 176.600 0.002 0.000 1.049 143 K CA 1.922 58.210 56.287 0.001 0.000 0.931 143 K CB -0.074 32.432 32.500 0.010 0.000 0.714 143 K HN 0.229 nan 8.250 nan 0.000 0.440 144 T N 1.674 116.230 114.554 0.003 0.000 2.746 144 T HA -0.116 4.234 4.350 0.000 0.000 0.267 144 T C 1.767 176.464 174.700 -0.005 0.000 1.039 144 T CA 1.330 63.433 62.100 0.005 0.000 1.142 144 T CB -0.115 68.754 68.868 0.002 0.000 0.866 144 T HN 0.151 nan 8.240 nan 0.000 0.444 145 L N 0.535 121.742 121.223 -0.027 0.000 2.056 145 L HA -0.064 4.276 4.340 0.000 0.000 0.207 145 L C 2.648 179.489 176.870 -0.050 0.000 1.078 145 L CA 0.799 55.608 54.840 -0.052 0.000 0.749 145 L CB -0.578 41.434 42.059 -0.079 0.000 0.901 145 L HN 0.133 nan 8.230 nan 0.000 0.433 146 V N -0.291 119.601 119.914 -0.036 0.000 2.307 146 V HA -0.264 3.856 4.120 0.000 0.000 0.245 146 V C 2.353 178.442 176.094 -0.008 0.000 1.045 146 V CA 1.790 64.073 62.300 -0.028 0.000 1.024 146 V CB -0.483 31.328 31.823 -0.021 0.000 0.651 146 V HN 0.447 nan 8.190 nan 0.000 0.449 147 E N -0.137 120.065 120.200 0.004 0.000 2.110 147 E HA -0.271 4.079 4.350 0.000 0.000 0.193 147 E C 2.401 179.022 176.600 0.034 0.000 0.988 147 E CA 1.370 57.782 56.400 0.020 0.000 0.804 147 E CB -0.185 29.530 29.700 0.025 0.000 0.745 147 E HN 0.438 nan 8.360 nan 0.000 0.458 148 R N 0.520 121.041 120.500 0.034 0.000 2.115 148 R HA -0.059 4.282 4.340 0.000 0.000 0.230 148 R C 2.132 178.471 176.300 0.064 0.000 1.111 148 R CA 1.124 57.266 56.100 0.069 0.000 0.976 148 R CB -0.078 30.273 30.300 0.085 0.000 0.870 148 R HN 0.126 nan 8.270 nan 0.000 0.445 149 A N 0.329 123.149 122.820 0.001 0.000 1.968 149 A HA 0.007 4.327 4.320 0.000 0.000 0.217 149 A C 2.255 179.857 177.584 0.030 0.000 1.169 149 A CA 1.322 53.349 52.037 -0.017 0.000 0.638 149 A CB -0.564 18.396 19.000 -0.067 0.000 0.812 149 A HN 0.488 nan 8.150 nan 0.000 0.446 150 A N -0.060 122.777 122.820 0.030 0.000 1.898 150 A HA -0.030 4.290 4.320 0.000 0.000 0.216 150 A C 2.093 179.710 177.584 0.056 0.000 1.181 150 A CA 1.484 53.543 52.037 0.037 0.000 0.620 150 A CB -0.478 18.538 19.000 0.028 0.000 0.819 150 A HN 0.465 nan 8.150 nan 0.000 0.442 151 I N -0.813 119.798 120.570 0.068 0.000 2.500 151 I HA -0.118 4.052 4.170 0.000 0.000 0.252 151 I C 1.248 177.428 176.117 0.104 0.000 1.142 151 I CA 1.002 62.349 61.300 0.078 0.000 1.451 151 I CB -0.115 37.930 38.000 0.076 0.000 1.093 151 I HN 0.363 nan 8.210 nan 0.000 0.430 152 E N 0.637 120.930 120.200 0.155 0.000 2.411 152 E HA 0.099 4.450 4.350 0.000 0.000 0.204 152 E C 1.558 178.290 176.600 0.220 0.000 1.059 152 E CA -0.207 56.322 56.400 0.216 0.000 1.112 152 E CB 0.336 30.267 29.700 0.385 0.000 1.168 152 E HN 0.420 nan 8.360 nan 0.000 0.445 153 I N 0.756 121.409 120.570 0.139 0.000 2.567 153 I HA -0.237 3.933 4.170 0.000 0.000 0.257 153 I C 0.921 177.101 176.117 0.106 0.000 1.184 153 I CA 1.227 62.595 61.300 0.113 0.000 1.451 153 I CB 0.344 38.389 38.000 0.076 0.000 1.089 153 I HN 0.065 nan 8.210 nan 0.000 0.441 154 D N 0.187 120.644 120.400 0.094 0.000 2.333 154 D HA 0.068 4.708 4.640 0.000 0.000 0.208 154 D C 0.740 177.081 176.300 0.068 0.000 0.984 154 D CA 0.325 54.369 54.000 0.073 0.000 0.873 154 D CB 0.106 40.938 40.800 0.052 0.000 0.935 154 D HN 0.087 nan 8.370 nan 0.000 0.521 155 V N 2.104 122.069 119.914 0.085 0.000 2.599 155 V HA 0.012 4.132 4.120 0.000 0.000 0.300 155 V C 0.651 176.778 176.094 0.055 0.000 1.034 155 V CA 0.366 62.687 62.300 0.035 0.000 1.115 155 V CB 0.631 32.452 31.823 -0.003 0.000 0.934 155 V HN -0.023 nan 8.190 nan 0.000 0.485 156 I N 6.138 126.690 120.570 -0.030 0.000 2.545 156 I HA 0.677 4.847 4.170 0.000 0.000 0.292 156 I C -0.304 175.708 176.117 -0.175 0.000 1.040 156 I CA -0.520 60.758 61.300 -0.037 0.000 1.068 156 I CB 1.809 39.810 38.000 0.001 0.000 1.251 156 I HN 0.604 nan 8.210 nan 0.000 0.424 157 L N 4.185 125.298 121.223 -0.185 0.000 2.510 157 L HA 0.807 5.147 4.340 0.000 0.000 0.252 157 L C -3.020 173.713 176.870 -0.229 0.000 1.091 157 L CA -2.172 52.462 54.840 -0.344 0.000 0.888 157 L CB 1.859 43.559 42.059 -0.598 0.000 1.507 157 L HN 0.144 nan 8.230 nan 0.000 0.407 158 P HA 0.290 nan 4.420 nan 0.000 0.271 158 P C -0.628 176.575 177.300 -0.161 0.000 1.218 158 P CA 0.042 62.986 63.100 -0.260 0.000 0.780 158 P CB 0.971 32.398 31.700 -0.454 0.000 0.901 159 G N 1.463 110.168 108.800 -0.159 0.000 2.371 159 G HA2 0.524 4.484 3.960 0.000 0.000 0.326 159 G HA3 0.524 4.484 3.960 0.000 0.000 0.326 159 G C -1.582 173.268 174.900 -0.084 0.000 1.127 159 G CA -0.171 44.945 45.100 0.028 0.000 0.885 159 G HN 0.306 nan 8.290 nan 0.000 0.477 160 Y N 0.200 120.599 120.300 0.165 0.000 2.446 160 Y HA 0.667 5.217 4.550 0.001 0.000 0.338 160 Y C 0.533 176.490 175.900 0.095 0.000 1.055 160 Y CA -0.693 57.504 58.100 0.161 0.000 1.101 160 Y CB 2.821 41.425 38.460 0.240 0.000 1.221 160 Y HN 0.446 nan 8.280 nan 0.000 0.460 161 S N 2.223 118.052 115.700 0.215 0.000 2.614 161 S HA 0.325 4.795 4.470 0.000 0.000 0.288 161 S C -0.788 173.858 174.600 0.076 0.000 1.137 161 S CA -0.760 57.449 58.200 0.015 0.000 0.992 161 S CB 0.323 63.522 63.200 -0.001 0.000 1.026 161 S HN 0.894 nan 8.310 nan 0.000 0.486 162 H N 2.134 121.294 119.070 0.150 0.000 2.958 162 H HA -0.149 4.407 4.556 0.000 0.000 0.274 162 H C 0.361 175.788 175.328 0.165 0.000 1.184 162 H CA 0.838 56.962 56.048 0.127 0.000 1.143 162 H CB -1.257 28.567 29.762 0.104 0.000 1.297 162 H HN 0.687 nan 8.280 nan 0.000 0.356 163 L N -1.296 120.097 121.223 0.282 0.000 4.089 163 L HA -0.249 4.092 4.340 0.000 0.000 0.408 163 L C -0.072 177.084 176.870 0.476 0.000 1.184 163 L CA 1.453 56.489 54.840 0.326 0.000 0.947 163 L CB -0.492 41.683 42.059 0.194 0.000 2.066 163 L HN 0.413 nan 8.230 nan 0.000 0.851 164 Q N 0.379 120.455 119.800 0.461 0.000 2.337 164 Q HA 0.402 4.742 4.340 0.000 0.000 0.266 164 Q C 0.039 176.151 176.000 0.187 0.000 1.023 164 Q CA -0.709 55.293 55.803 0.331 0.000 0.829 164 Q CB 1.742 30.614 28.738 0.223 0.000 1.306 164 Q HN 0.244 nan 8.270 nan 0.000 0.449 165 K N 1.021 121.408 120.400 -0.021 0.000 2.472 165 K HA 0.109 4.430 4.320 0.000 0.000 0.280 165 K C 0.370 176.895 176.600 -0.125 0.000 1.028 165 K CA 0.302 56.394 56.287 -0.325 0.000 1.045 165 K CB 0.545 32.907 32.500 -0.230 0.000 0.902 165 K HN 0.691 nan 8.250 nan 0.000 0.478 166 A N 3.746 126.483 122.820 -0.139 0.000 2.042 166 A HA 0.022 4.342 4.320 0.000 0.000 0.207 166 A C -0.046 177.535 177.584 -0.005 0.000 1.598 166 A CA 0.418 52.444 52.037 -0.018 0.000 0.818 166 A CB 0.378 19.389 19.000 0.019 0.000 1.169 166 A HN 0.765 nan 8.150 nan 0.000 0.548 167 Q N -0.549 119.233 119.800 -0.031 0.000 2.426 167 Q HA 0.473 4.814 4.340 0.000 0.000 0.278 167 Q C -3.267 172.727 176.000 -0.010 0.000 1.007 167 Q CA -2.037 53.775 55.803 0.016 0.000 0.850 167 Q CB 1.629 30.394 28.738 0.044 0.000 1.427 167 Q HN 0.060 nan 8.270 nan 0.000 0.391 168 P HA 0.162 nan 4.420 nan 0.000 0.267 168 P C -0.614 176.700 177.300 0.024 0.000 1.200 168 P CA 0.310 63.438 63.100 0.046 0.000 0.772 168 P CB 0.337 32.159 31.700 0.203 0.000 0.855 169 I N -2.184 118.394 120.570 0.014 0.000 3.093 169 I HA 0.565 4.735 4.170 0.000 0.000 0.308 169 I C -0.872 175.285 176.117 0.067 0.000 1.303 169 I CA -1.667 59.647 61.300 0.023 0.000 0.975 169 I CB 2.339 40.352 38.000 0.022 0.000 1.286 169 I HN 0.047 nan 8.210 nan 0.000 0.459 170 R N 1.997 122.552 120.500 0.090 0.000 2.441 170 R HA 0.135 4.475 4.340 0.000 0.000 0.284 170 R C 0.598 177.027 176.300 0.215 0.000 1.070 170 R CA -0.411 55.768 56.100 0.133 0.000 1.047 170 R CB 1.145 31.513 30.300 0.114 0.000 1.016 170 R HN 0.886 nan 8.270 nan 0.000 0.477 171 W N 3.118 124.431 121.300 0.022 0.000 2.364 171 W HA -0.206 4.454 4.660 0.000 0.000 0.281 171 W C 0.448 177.069 176.519 0.169 0.000 1.219 171 W CA 1.356 58.741 57.345 0.066 0.000 1.220 171 W CB 0.155 29.614 29.460 -0.002 0.000 1.127 171 W HN 0.499 nan 8.180 nan 0.000 0.556 172 S N 0.594 116.350 115.700 0.094 0.000 2.406 172 S HA -0.252 4.219 4.470 0.000 0.000 0.228 172 S C 1.561 176.123 174.600 -0.063 0.000 1.020 172 S CA 1.692 59.856 58.200 -0.061 0.000 0.965 172 S CB -0.359 62.856 63.200 0.025 0.000 0.798 172 S HN 0.306 nan 8.310 nan 0.000 0.488 173 Q N 0.904 120.712 119.800 0.014 0.000 2.084 173 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 173 Q C 1.716 177.697 176.000 -0.032 0.000 0.978 173 Q CA 1.466 57.265 55.803 -0.007 0.000 0.844 173 Q CB -0.531 28.221 28.738 0.024 0.000 0.898 173 Q HN 0.547 nan 8.270 nan 0.000 0.426 174 F N -0.078 119.803 119.950 -0.115 0.000 2.102 174 F HA -0.132 4.395 4.527 0.000 0.000 0.298 174 F C 1.543 177.218 175.800 -0.209 0.000 1.105 174 F CA 1.426 59.353 58.000 -0.121 0.000 1.239 174 F CB -0.277 38.726 39.000 0.004 0.000 0.991 174 F HN 0.111 nan 8.300 nan 0.000 0.474 175 L N -0.025 120.983 121.223 -0.358 0.000 2.083 175 L HA -0.229 4.111 4.340 0.000 0.000 0.209 175 L C 2.426 179.110 176.870 -0.310 0.000 1.083 175 L CA 1.161 55.747 54.840 -0.423 0.000 0.752 175 L CB -0.675 41.121 42.059 -0.438 0.000 0.899 175 L HN 0.274 nan 8.230 nan 0.000 0.433 176 L N -0.784 120.289 121.223 -0.249 0.000 2.240 176 L HA -0.117 4.223 4.340 0.000 0.000 0.211 176 L C 2.802 179.528 176.870 -0.239 0.000 1.106 176 L CA 1.017 55.743 54.840 -0.190 0.000 0.793 176 L CB -0.442 41.541 42.059 -0.127 0.000 0.927 176 L HN 0.356 nan 8.230 nan 0.000 0.446 177 S N -1.513 113.981 115.700 -0.344 0.000 2.382 177 S HA -0.206 4.264 4.470 0.000 0.000 0.228 177 S C 1.906 176.220 174.600 -0.477 0.000 1.027 177 S CA 0.857 58.816 58.200 -0.402 0.000 0.991 177 S CB -0.529 62.386 63.200 -0.475 0.000 0.823 177 S HN 0.448 nan 8.310 nan 0.000 0.469 178 H N 1.835 120.672 119.070 -0.388 0.000 2.363 178 H HA 0.247 4.803 4.556 0.000 0.000 0.301 178 H C 2.699 177.864 175.328 -0.271 0.000 1.074 178 H CA 1.292 57.125 56.048 -0.359 0.000 1.354 178 H CB -0.862 28.652 29.762 -0.412 0.000 1.397 178 H HN 0.582 nan 8.280 nan 0.000 0.516 179 A N 0.813 123.561 122.820 -0.120 0.000 1.972 179 A HA -0.106 4.214 4.320 0.000 0.000 0.219 179 A C 2.802 180.322 177.584 -0.107 0.000 1.169 179 A CA 1.474 53.452 52.037 -0.099 0.000 0.635 179 A CB -0.783 18.163 19.000 -0.091 0.000 0.810 179 A HN 0.201 nan 8.150 nan 0.000 0.446 180 V N -0.291 119.539 119.914 -0.140 0.000 2.307 180 V HA -0.221 3.899 4.120 0.000 0.000 0.245 180 V C 3.059 179.065 176.094 -0.147 0.000 1.045 180 V CA 1.886 64.111 62.300 -0.126 0.000 1.024 180 V CB -1.199 30.545 31.823 -0.132 0.000 0.651 180 V HN 0.608 nan 8.190 nan 0.000 0.449 181 A N -0.270 122.399 122.820 -0.251 0.000 1.902 181 A HA -0.158 4.162 4.320 0.000 0.000 0.217 181 A C 2.201 179.627 177.584 -0.264 0.000 1.181 181 A CA 1.753 53.542 52.037 -0.413 0.000 0.623 181 A CB -0.563 17.907 19.000 -0.883 0.000 0.818 181 A HN 0.508 nan 8.150 nan 0.000 0.443 182 L N -0.744 120.382 121.223 -0.161 0.000 2.141 182 L HA -0.140 4.200 4.340 0.000 0.000 0.209 182 L C 2.636 179.532 176.870 0.042 0.000 1.094 182 L CA 1.581 56.422 54.840 0.003 0.000 0.763 182 L CB -0.725 41.331 42.059 -0.004 0.000 0.908 182 L HN 0.329 nan 8.230 nan 0.000 0.437 183 T N -0.825 113.729 114.554 -0.002 0.000 2.867 183 T HA -0.132 4.218 4.350 0.000 0.000 0.268 183 T C 2.013 176.737 174.700 0.040 0.000 1.057 183 T CA 0.997 63.106 62.100 0.015 0.000 1.136 183 T CB -0.106 68.755 68.868 -0.012 0.000 0.874 183 T HN 0.302 nan 8.240 nan 0.000 0.466 184 R N 0.868 121.395 120.500 0.045 0.000 2.115 184 R HA -0.029 4.311 4.340 0.000 0.000 0.226 184 R C 2.003 178.390 176.300 0.144 0.000 1.100 184 R CA 1.114 57.261 56.100 0.078 0.000 0.980 184 R CB -0.176 30.171 30.300 0.078 0.000 0.875 184 R HN 0.359 nan 8.270 nan 0.000 0.445 185 D N 0.069 120.591 120.400 0.203 0.000 2.144 185 D HA -0.127 4.513 4.640 0.000 0.000 0.199 185 D C 1.794 178.284 176.300 0.317 0.000 0.984 185 D CA 1.176 55.365 54.000 0.315 0.000 0.834 185 D CB -0.178 40.805 40.800 0.305 0.000 0.955 185 D HN 0.031 nan 8.370 nan 0.000 0.465 186 S N 0.147 115.959 115.700 0.186 0.000 2.383 186 S HA -0.183 4.287 4.470 0.000 0.000 0.227 186 S C 1.829 176.450 174.600 0.035 0.000 1.026 186 S CA 1.237 59.500 58.200 0.105 0.000 0.981 186 S CB 0.015 63.256 63.200 0.069 0.000 0.818 186 S HN 0.230 nan 8.310 nan 0.000 0.472 187 E N 0.227 120.455 120.200 0.047 0.000 2.072 187 E HA -0.093 4.257 4.350 0.000 0.000 0.191 187 E C 2.402 179.007 176.600 0.009 0.000 0.985 187 E CA 0.744 57.157 56.400 0.021 0.000 0.801 187 E CB -0.016 29.703 29.700 0.031 0.000 0.750 187 E HN 0.435 nan 8.360 nan 0.000 0.452 188 R N 0.319 120.847 120.500 0.047 0.000 2.075 188 R HA -0.093 4.247 4.340 0.000 0.000 0.232 188 R C 2.645 178.869 176.300 -0.127 0.000 1.126 188 R CA 1.086 57.207 56.100 0.036 0.000 0.963 188 R CB -0.405 29.997 30.300 0.171 0.000 0.858 188 R HN 0.288 nan 8.270 nan 0.000 0.435 189 L N 0.265 121.296 121.223 -0.319 0.000 2.043 189 L HA -0.148 4.192 4.340 0.000 0.000 0.212 189 L C 2.164 178.866 176.870 -0.280 0.000 1.075 189 L CA 1.889 56.340 54.840 -0.649 0.000 0.752 189 L CB -0.651 41.013 42.059 -0.659 0.000 0.891 189 L HN 0.299 nan 8.230 nan 0.000 0.432 190 G N -0.905 107.805 108.800 -0.150 0.000 2.422 190 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 190 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 190 G C 1.306 176.170 174.900 -0.060 0.000 1.146 190 G CA 0.806 45.854 45.100 -0.086 0.000 0.769 190 G HN 0.512 nan 8.290 nan 0.000 0.547 191 E N -0.151 120.020 120.200 -0.047 0.000 2.072 191 E HA -0.064 4.287 4.350 0.000 0.000 0.191 191 E C 2.715 179.312 176.600 -0.004 0.000 0.985 191 E CA 0.860 57.251 56.400 -0.014 0.000 0.801 191 E CB -0.081 29.622 29.700 0.004 0.000 0.750 191 E HN 0.294 nan 8.360 nan 0.000 0.452 192 V N 1.528 121.428 119.914 -0.023 0.000 2.358 192 V HA -0.261 3.859 4.120 0.000 0.000 0.246 192 V C 2.342 178.448 176.094 0.020 0.000 1.047 192 V CA 1.785 64.100 62.300 0.024 0.000 1.035 192 V CB -0.396 31.444 31.823 0.029 0.000 0.658 192 V HN 0.192 nan 8.190 nan 0.000 0.452 193 K N 0.173 120.552 120.400 -0.035 0.000 2.103 193 K HA -0.237 4.084 4.320 0.000 0.000 0.207 193 K C 2.214 178.809 176.600 -0.008 0.000 1.048 193 K CA 1.602 57.869 56.287 -0.034 0.000 0.930 193 K CB -0.098 32.360 32.500 -0.070 0.000 0.716 193 K HN 0.385 nan 8.250 nan 0.000 0.444 194 K N 0.040 120.438 120.400 -0.003 0.000 2.057 194 K HA -0.105 4.215 4.320 0.000 0.000 0.207 194 K C 2.180 178.798 176.600 0.029 0.000 1.049 194 K CA 1.405 57.698 56.287 0.011 0.000 0.931 194 K CB 0.001 32.505 32.500 0.007 0.000 0.714 194 K HN 0.113 nan 8.250 nan 0.000 0.440 195 R N 0.264 120.787 120.500 0.039 0.000 2.189 195 R HA 0.048 4.389 4.340 0.000 0.000 0.218 195 R C 2.090 178.414 176.300 0.041 0.000 1.074 195 R CA 0.661 56.790 56.100 0.048 0.000 0.991 195 R CB -0.017 30.326 30.300 0.071 0.000 0.883 195 R HN 0.208 nan 8.270 nan 0.000 0.457 196 I N 0.698 121.297 120.570 0.048 0.000 2.500 196 I HA -0.171 3.999 4.170 0.000 0.000 0.252 196 I C 1.193 177.359 176.117 0.081 0.000 1.142 196 I CA 0.574 61.881 61.300 0.013 0.000 1.451 196 I CB -0.063 37.958 38.000 0.035 0.000 1.093 196 I HN 0.040 nan 8.210 nan 0.000 0.430 197 N N 1.237 120.003 118.700 0.110 0.000 2.542 197 N HA 0.019 4.759 4.740 0.000 0.000 0.234 197 N C -0.862 174.857 175.510 0.348 0.000 1.257 197 N CA 0.231 53.419 53.050 0.231 0.000 0.883 197 N CB -0.190 38.347 38.487 0.082 0.000 1.197 197 N HN -0.072 nan 8.380 nan 0.000 0.488 198 V N 1.610 121.629 119.914 0.175 0.000 2.444 198 V HA 0.280 4.400 4.120 0.000 0.000 0.294 198 V C 0.012 175.744 176.094 -0.605 0.000 1.022 198 V CA -1.181 61.060 62.300 -0.098 0.000 0.850 198 V CB 1.783 33.553 31.823 -0.088 0.000 0.992 198 V HN 0.114 nan 8.190 nan 0.000 0.426 199 L N 9.174 129.859 121.223 -0.897 0.000 2.500 199 L HA 0.361 4.701 4.340 0.000 0.000 0.272 199 L C -1.458 175.056 176.870 -0.594 0.000 1.149 199 L CA -0.260 53.840 54.840 -1.234 0.000 0.897 199 L CB 1.003 42.615 42.059 -0.745 0.000 1.178 199 L HN 0.437 nan 8.230 nan 0.000 0.473 200 P HA 0.016 nan 4.420 nan 0.000 0.252 200 P C 0.479 177.667 177.300 -0.187 0.000 1.211 200 P CA 0.032 62.969 63.100 -0.272 0.000 0.824 200 P CB 0.416 31.975 31.700 -0.234 0.000 1.077 201 L N 0.684 121.794 121.223 -0.190 0.000 2.525 201 L HA 0.171 4.511 4.340 0.000 0.000 0.278 201 L C 1.299 178.141 176.870 -0.046 0.000 1.218 201 L CA 1.656 56.439 54.840 -0.095 0.000 0.878 201 L CB -0.415 41.627 42.059 -0.028 0.000 1.127 201 L HN 0.342 nan 8.230 nan 0.000 0.492 202 G N 2.254 111.044 108.800 -0.017 0.000 2.134 202 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 202 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 202 G C 0.674 175.563 174.900 -0.017 0.000 0.993 202 G CA 0.279 45.398 45.100 0.032 0.000 0.669 202 G HN 0.634 nan 8.290 nan 0.000 0.519 203 S N -0.224 115.445 115.700 -0.052 0.000 2.517 203 S HA 0.474 4.944 4.470 0.000 0.000 0.214 203 S C 1.864 176.431 174.600 -0.056 0.000 0.991 203 S CA 1.273 59.443 58.200 -0.051 0.000 0.906 203 S CB 0.248 63.413 63.200 -0.059 0.000 0.789 203 S HN 2.241 nan 8.310 nan 0.000 0.513 204 G N 1.632 110.386 108.800 -0.077 0.000 2.569 204 G HA2 -0.179 3.782 3.960 0.000 0.000 0.259 204 G HA3 -0.179 3.782 3.960 0.000 0.000 0.259 204 G C 0.784 175.618 174.900 -0.110 0.000 1.263 204 G CA -0.086 44.957 45.100 -0.095 0.000 0.928 204 G HN 0.657 nan 8.290 nan 0.000 0.572 205 A N -1.563 121.196 122.820 -0.103 0.000 2.021 205 A HA 0.630 4.950 4.320 0.000 0.000 0.216 205 A C 2.106 179.650 177.584 -0.066 0.000 1.163 205 A CA 2.421 54.390 52.037 -0.112 0.000 0.676 205 A CB 0.033 18.972 19.000 -0.102 0.000 0.818 205 A HN 1.715 nan 8.150 nan 0.000 0.453 206 L N -4.327 116.872 121.223 -0.039 0.000 1.492 206 L HA 0.321 4.661 4.340 0.000 0.000 0.135 206 L C 1.711 178.576 176.870 -0.008 0.000 1.363 206 L CA 0.847 55.681 54.840 -0.009 0.000 1.164 206 L CB -0.435 41.627 42.059 0.005 0.000 2.427 206 L HN 0.079 nan 8.230 nan 0.000 0.476 207 A N 0.440 123.252 122.820 -0.013 0.000 2.251 207 A HA 0.619 4.939 4.320 0.000 0.000 0.209 207 A C 0.946 178.522 177.584 -0.014 0.000 1.187 207 A CA 0.854 52.885 52.037 -0.011 0.000 0.823 207 A CB -0.351 18.643 19.000 -0.009 0.000 0.846 207 A HN 0.791 nan 8.150 nan 0.000 0.486 208 G N -0.676 108.112 108.800 -0.021 0.000 2.331 208 G HA2 0.041 4.001 3.960 0.000 0.000 0.402 208 G HA3 0.041 4.001 3.960 0.000 0.000 0.402 208 G C -0.823 174.064 174.900 -0.021 0.000 1.275 208 G CA -0.365 44.723 45.100 -0.020 0.000 1.003 208 G HN 0.588 nan 8.290 nan 0.000 0.500 209 N N 1.082 119.776 118.700 -0.009 0.000 2.455 209 N HA 0.632 5.372 4.740 0.000 0.000 0.280 209 N C -0.486 175.024 175.510 0.001 0.000 1.055 209 N CA -1.232 51.821 53.050 0.006 0.000 0.961 209 N CB 1.644 40.154 38.487 0.037 0.000 1.121 209 N HN 0.353 nan 8.380 nan 0.000 0.476 210 P HA 0.063 nan 4.420 nan 0.000 0.249 210 P C -0.075 177.223 177.300 -0.004 0.000 1.229 210 P CA 0.612 63.709 63.100 -0.005 0.000 0.788 210 P CB 0.293 31.987 31.700 -0.010 0.000 1.072 211 L N -0.453 120.770 121.223 -0.001 0.000 3.066 211 L HA 0.275 4.615 4.340 0.000 0.000 0.265 211 L C 0.211 177.069 176.870 -0.020 0.000 1.232 211 L CA -0.221 54.612 54.840 -0.011 0.000 1.031 211 L CB -0.447 41.604 42.059 -0.014 0.000 1.379 211 L HN -0.129 nan 8.230 nan 0.000 0.563 212 D N 1.281 121.672 120.400 -0.015 0.000 2.751 212 D HA -0.237 4.404 4.640 0.000 0.000 0.233 212 D C 0.215 176.497 176.300 -0.029 0.000 1.149 212 D CA 0.476 54.464 54.000 -0.019 0.000 0.682 212 D CB -0.654 40.134 40.800 -0.020 0.000 1.068 212 D HN 0.200 nan 8.370 nan 0.000 0.429 213 I N 0.901 121.452 120.570 -0.031 0.000 2.932 213 I HA -0.025 4.145 4.170 0.000 0.000 0.295 213 I C 0.589 176.682 176.117 -0.040 0.000 1.227 213 I CA 0.281 61.547 61.300 -0.057 0.000 1.429 213 I CB 0.532 38.508 38.000 -0.041 0.000 1.339 213 I HN 0.031 nan 8.210 nan 0.000 0.589 214 D N 7.020 127.389 120.400 -0.053 0.000 2.435 214 D HA 0.107 4.747 4.640 0.000 0.000 0.230 214 D C 1.065 177.353 176.300 -0.019 0.000 1.215 214 D CA 0.087 54.068 54.000 -0.033 0.000 0.947 214 D CB 0.341 41.119 40.800 -0.036 0.000 1.048 214 D HN 0.484 nan 8.370 nan 0.000 0.512 215 R N 2.150 122.644 120.500 -0.010 0.000 2.148 215 R HA -0.146 4.194 4.340 0.000 0.000 0.227 215 R C 1.544 177.844 176.300 0.000 0.000 1.103 215 R CA 0.851 56.949 56.100 -0.003 0.000 0.983 215 R CB 0.123 30.414 30.300 -0.015 0.000 0.874 215 R HN 0.344 nan 8.270 nan 0.000 0.451 216 E N 1.536 121.735 120.200 -0.002 0.000 2.110 216 E HA -0.187 4.163 4.350 0.000 0.000 0.193 216 E C 1.880 178.489 176.600 0.015 0.000 0.988 216 E CA 1.297 57.700 56.400 0.006 0.000 0.804 216 E CB -0.148 29.553 29.700 0.001 0.000 0.745 216 E HN 0.241 nan 8.360 nan 0.000 0.458 217 M N -0.348 119.257 119.600 0.008 0.000 2.175 217 M HA -0.094 4.386 4.480 0.000 0.000 0.264 217 M C 1.794 178.113 176.300 0.031 0.000 1.063 217 M CA 1.327 56.634 55.300 0.011 0.000 1.119 217 M CB -0.024 32.572 32.600 -0.007 0.000 1.377 217 M HN 0.230 nan 8.290 nan 0.000 0.415 218 L N -0.437 120.809 121.223 0.038 0.000 2.056 218 L HA -0.194 4.147 4.340 0.000 0.000 0.207 218 L C 2.776 179.714 176.870 0.112 0.000 1.078 218 L CA 1.274 56.159 54.840 0.076 0.000 0.749 218 L CB -0.853 41.256 42.059 0.083 0.000 0.901 218 L HN 0.385 nan 8.230 nan 0.000 0.433 219 R N -0.229 120.326 120.500 0.090 0.000 2.073 219 R HA -0.194 4.146 4.340 0.000 0.000 0.234 219 R C 2.533 178.916 176.300 0.138 0.000 1.134 219 R CA 1.931 58.117 56.100 0.143 0.000 0.952 219 R CB -0.299 30.050 30.300 0.081 0.000 0.850 219 R HN 0.212 nan 8.270 nan 0.000 0.433 220 S N 0.304 116.050 115.700 0.077 0.000 2.356 220 S HA -0.126 4.344 4.470 0.000 0.000 0.223 220 S C 1.715 176.342 174.600 0.045 0.000 1.032 220 S CA 1.268 59.497 58.200 0.050 0.000 1.005 220 S CB -0.133 63.085 63.200 0.030 0.000 0.867 220 S HN 0.374 nan 8.310 nan 0.000 0.449 221 E N 0.862 121.093 120.200 0.052 0.000 2.110 221 E HA -0.058 4.292 4.350 0.000 0.000 0.193 221 E C 1.908 178.533 176.600 0.043 0.000 0.988 221 E CA 0.912 57.339 56.400 0.044 0.000 0.804 221 E CB -0.332 29.399 29.700 0.051 0.000 0.745 221 E HN 0.538 nan 8.360 nan 0.000 0.458 222 L N 0.201 121.474 121.223 0.083 0.000 2.591 222 L HA 0.066 4.406 4.340 0.000 0.000 0.228 222 L C 0.151 176.963 176.870 -0.097 0.000 1.133 222 L CA 0.125 54.992 54.840 0.044 0.000 0.880 222 L CB -0.188 42.002 42.059 0.218 0.000 1.033 222 L HN 0.043 nan 8.230 nan 0.000 0.450 223 E N -0.812 119.370 120.200 -0.030 0.000 2.637 223 E HA -0.233 4.117 4.350 0.000 0.000 0.265 223 E C -0.181 176.348 176.600 -0.117 0.000 1.073 223 E CA 0.177 56.532 56.400 -0.075 0.000 0.778 223 E CB -1.592 28.038 29.700 -0.116 0.000 1.362 223 E HN 0.281 nan 8.360 nan 0.000 0.413 224 F N -0.261 119.675 119.950 -0.024 0.000 2.380 224 F HA 0.332 4.859 4.527 0.000 0.000 0.325 224 F C 1.666 177.450 175.800 -0.028 0.000 1.136 224 F CA 0.341 58.322 58.000 -0.032 0.000 1.171 224 F CB 0.747 39.726 39.000 -0.035 0.000 1.230 224 F HN 0.047 nan 8.300 nan 0.000 0.554 225 A N 1.122 124.056 122.820 0.189 0.000 2.016 225 A HA 0.154 4.475 4.320 0.000 0.000 0.217 225 A C 0.651 178.280 177.584 0.075 0.000 1.162 225 A CA 1.313 53.405 52.037 0.092 0.000 0.662 225 A CB -0.428 18.607 19.000 0.058 0.000 0.812 225 A HN 0.682 nan 8.150 nan 0.000 0.450 226 S N -1.856 113.893 115.700 0.081 0.000 2.727 226 S HA 0.630 5.100 4.470 0.000 0.000 0.278 226 S C -0.694 173.888 174.600 -0.029 0.000 1.186 226 S CA -0.258 57.957 58.200 0.024 0.000 0.836 226 S CB 0.432 63.637 63.200 0.008 0.000 1.186 226 S HN 0.947 nan 8.310 nan 0.000 0.499 227 I N -0.249 120.289 120.570 -0.054 0.000 2.693 227 I HA 0.767 4.937 4.170 0.000 0.000 0.303 227 I C 0.057 176.114 176.117 -0.100 0.000 1.025 227 I CA -0.853 60.382 61.300 -0.108 0.000 1.086 227 I CB 2.164 40.117 38.000 -0.079 0.000 1.268 227 I HN 0.849 nan 8.210 nan 0.000 0.440 228 S N 4.630 120.250 115.700 -0.133 0.000 2.563 228 S HA 0.197 4.667 4.470 0.000 0.000 0.284 228 S C 0.785 175.349 174.600 -0.060 0.000 1.331 228 S CA -0.523 57.619 58.200 -0.097 0.000 1.047 228 S CB 0.915 64.048 63.200 -0.112 0.000 0.859 228 S HN 0.723 nan 8.310 nan 0.000 0.514 229 L N 1.079 122.279 121.223 -0.039 0.000 2.209 229 L HA 0.197 4.537 4.340 0.000 0.000 0.207 229 L C 1.024 177.882 176.870 -0.020 0.000 1.094 229 L CA 0.660 55.486 54.840 -0.025 0.000 0.790 229 L CB -0.514 41.536 42.059 -0.015 0.000 0.932 229 L HN 0.774 nan 8.230 nan 0.000 0.447 230 N N -1.227 117.462 118.700 -0.018 0.000 2.430 230 N HA 0.072 4.812 4.740 0.000 0.000 0.290 230 N C 0.839 176.341 175.510 -0.013 0.000 1.063 230 N CA 0.075 53.118 53.050 -0.012 0.000 0.883 230 N CB 1.451 39.936 38.487 -0.003 0.000 1.465 230 N HN -0.018 nan 8.380 nan 0.000 0.493 231 S N 3.606 119.298 115.700 -0.014 0.000 2.370 231 S HA -0.241 4.229 4.470 0.000 0.000 0.226 231 S C 1.641 176.240 174.600 -0.002 0.000 1.033 231 S CA 1.040 59.231 58.200 -0.016 0.000 1.011 231 S CB -0.343 62.847 63.200 -0.018 0.000 0.852 231 S HN 0.680 nan 8.310 nan 0.000 0.457 232 M N 1.588 121.192 119.600 0.007 0.000 2.132 232 M HA -0.061 4.419 4.480 0.000 0.000 0.263 232 M C 2.288 178.606 176.300 0.030 0.000 1.065 232 M CA 2.051 57.364 55.300 0.021 0.000 1.122 232 M CB -0.662 31.949 32.600 0.019 0.000 1.365 232 M HN 0.429 nan 8.290 nan 0.000 0.411 233 D N 0.507 120.920 120.400 0.023 0.000 2.097 233 D HA -0.134 4.506 4.640 0.000 0.000 0.195 233 D C 1.915 178.240 176.300 0.041 0.000 0.989 233 D CA 1.817 55.836 54.000 0.031 0.000 0.827 233 D CB 0.046 40.860 40.800 0.023 0.000 0.966 233 D HN 0.258 nan 8.370 nan 0.000 0.456 234 A N 0.177 123.008 122.820 0.019 0.000 1.948 234 A HA -0.155 4.166 4.320 0.000 0.000 0.220 234 A C 2.194 179.800 177.584 0.036 0.000 1.177 234 A CA 1.331 53.372 52.037 0.006 0.000 0.636 234 A CB -0.659 18.318 19.000 -0.039 0.000 0.815 234 A HN 0.377 nan 8.150 nan 0.000 0.449 235 I N 0.246 120.844 120.570 0.045 0.000 2.333 235 I HA -0.107 4.063 4.170 0.000 0.000 0.246 235 I C 2.642 178.853 176.117 0.157 0.000 1.106 235 I CA 1.951 63.299 61.300 0.080 0.000 1.411 235 I CB -1.043 36.992 38.000 0.059 0.000 1.082 235 I HN 0.517 nan 8.210 nan 0.000 0.420 236 S N 0.123 115.898 115.700 0.125 0.000 2.492 236 S HA 0.030 4.500 4.470 0.000 0.000 0.218 236 S C 0.675 175.324 174.600 0.081 0.000 1.016 236 S CA -0.418 57.846 58.200 0.108 0.000 0.916 236 S CB -0.354 62.887 63.200 0.067 0.000 0.791 236 S HN 0.487 nan 8.310 nan 0.000 0.513 237 E N 1.374 121.635 120.200 0.102 0.000 2.354 237 E HA 0.399 4.750 4.350 0.000 0.000 0.269 237 E C 0.087 176.769 176.600 0.137 0.000 1.036 237 E CA -0.656 55.804 56.400 0.099 0.000 0.876 237 E CB 0.479 30.246 29.700 0.111 0.000 1.009 237 E HN -0.021 nan 8.360 nan 0.000 0.416 238 R N 2.636 123.139 120.500 0.004 0.000 2.727 238 R HA 0.131 4.471 4.340 0.000 0.000 0.410 238 R C -0.488 175.656 176.300 -0.260 0.000 1.101 238 R CA -0.246 55.707 56.100 -0.245 0.000 1.045 238 R CB 0.058 30.200 30.300 -0.264 0.000 1.380 238 R HN 0.634 nan 8.270 nan 0.000 0.587 239 D N 0.728 121.119 120.400 -0.015 0.000 2.123 239 D HA -0.189 4.451 4.640 0.000 0.000 0.196 239 D C 1.634 177.972 176.300 0.062 0.000 0.992 239 D CA 1.409 55.434 54.000 0.042 0.000 0.833 239 D CB -0.187 40.684 40.800 0.119 0.000 0.954 239 D HN 0.365 nan 8.370 nan 0.000 0.455 240 F N -0.271 119.719 119.950 0.067 0.000 2.216 240 F HA -0.113 4.415 4.527 0.001 0.000 0.300 240 F C 2.011 177.895 175.800 0.139 0.000 1.085 240 F CA 0.527 58.581 58.000 0.090 0.000 1.326 240 F CB -0.925 38.117 39.000 0.070 0.000 1.027 240 F HN -0.163 nan 8.300 nan 0.000 0.497 241 V N 0.675 120.235 119.914 -0.590 0.000 2.283 241 V HA -0.212 3.908 4.120 0.000 0.000 0.243 241 V C 2.573 178.653 176.094 -0.024 0.000 1.039 241 V CA 1.544 63.667 62.300 -0.295 0.000 1.016 241 V CB -0.628 30.908 31.823 -0.479 0.000 0.650 241 V HN 0.352 nan 8.190 nan 0.000 0.449 242 V N 0.044 119.912 119.914 -0.076 0.000 2.255 242 V HA -0.304 3.816 4.120 0.000 0.000 0.247 242 V C 2.491 178.619 176.094 0.056 0.000 1.051 242 V CA 2.251 64.543 62.300 -0.014 0.000 1.018 242 V CB -0.714 31.093 31.823 -0.026 0.000 0.641 242 V HN 0.610 nan 8.190 nan 0.000 0.445 243 E N -0.634 119.626 120.200 0.100 0.000 2.070 243 E HA -0.280 4.070 4.350 0.000 0.000 0.197 243 E C 2.081 178.820 176.600 0.231 0.000 1.004 243 E CA 1.840 58.330 56.400 0.149 0.000 0.805 243 E CB -0.299 29.502 29.700 0.168 0.000 0.744 243 E HN 0.635 nan 8.360 nan 0.000 0.451 244 F N 1.540 121.575 119.950 0.142 0.000 2.134 244 F HA -0.152 4.376 4.527 0.000 0.000 0.299 244 F C 1.937 177.882 175.800 0.242 0.000 1.097 244 F CA 1.224 59.364 58.000 0.234 0.000 1.264 244 F CB -0.233 38.881 39.000 0.190 0.000 1.001 244 F HN -0.098 nan 8.300 nan 0.000 0.479 245 L N -0.743 120.451 121.223 -0.047 0.000 2.141 245 L HA -0.178 4.162 4.340 0.000 0.000 0.209 245 L C 2.506 179.283 176.870 -0.154 0.000 1.094 245 L CA 1.228 55.943 54.840 -0.207 0.000 0.763 245 L CB -0.901 41.113 42.059 -0.075 0.000 0.908 245 L HN 0.084 nan 8.230 nan 0.000 0.437 246 S N 0.055 115.735 115.700 -0.033 0.000 2.368 246 S HA -0.175 4.296 4.470 0.000 0.000 0.224 246 S C 1.779 176.358 174.600 -0.036 0.000 1.029 246 S CA 1.338 59.530 58.200 -0.013 0.000 0.988 246 S CB -0.361 62.861 63.200 0.038 0.000 0.838 246 S HN 0.462 nan 8.310 nan 0.000 0.462 247 F N 2.914 122.803 119.950 -0.102 0.000 2.102 247 F HA -0.068 4.459 4.527 0.001 0.000 0.298 247 F C 2.242 177.943 175.800 -0.165 0.000 1.105 247 F CA 1.134 59.076 58.000 -0.096 0.000 1.239 247 F CB -0.893 38.088 39.000 -0.032 0.000 0.991 247 F HN 0.154 nan 8.300 nan 0.000 0.474 248 A N -0.016 122.258 122.820 -0.909 0.000 1.933 248 A HA -0.135 4.186 4.320 0.000 0.000 0.218 248 A C 2.182 179.420 177.584 -0.577 0.000 1.175 248 A CA 2.210 53.650 52.037 -0.995 0.000 0.628 248 A CB -1.490 17.030 19.000 -0.799 0.000 0.814 248 A HN 0.506 nan 8.150 nan 0.000 0.444 249 T N 0.018 114.347 114.554 -0.374 0.000 2.777 249 T HA -0.043 4.308 4.350 0.000 0.000 0.266 249 T C 1.828 176.361 174.700 -0.278 0.000 1.040 249 T CA 1.173 63.136 62.100 -0.228 0.000 1.141 249 T CB -0.285 68.536 68.868 -0.078 0.000 0.868 249 T HN 0.345 nan 8.240 nan 0.000 0.444 250 L N 0.726 121.762 121.223 -0.313 0.000 2.093 250 L HA -0.031 4.310 4.340 0.000 0.000 0.208 250 L C 2.358 178.899 176.870 -0.549 0.000 1.085 250 L CA 1.016 55.624 54.840 -0.386 0.000 0.755 250 L CB -0.312 41.570 42.059 -0.295 0.000 0.904 250 L HN 0.254 nan 8.230 nan 0.000 0.435 251 L N -0.404 120.530 121.223 -0.481 0.000 2.046 251 L HA -0.244 4.096 4.340 0.000 0.000 0.208 251 L C 2.399 179.112 176.870 -0.262 0.000 1.077 251 L CA 1.863 56.487 54.840 -0.360 0.000 0.747 251 L CB -0.488 41.272 42.059 -0.498 0.000 0.896 251 L HN 0.191 nan 8.230 nan 0.000 0.432 252 M N -0.781 118.652 119.600 -0.278 0.000 2.229 252 M HA -0.143 4.337 4.480 0.000 0.000 0.264 252 M C 2.252 178.455 176.300 -0.160 0.000 1.063 252 M CA 1.182 56.371 55.300 -0.184 0.000 1.114 252 M CB -1.035 31.467 32.600 -0.163 0.000 1.387 252 M HN 0.255 nan 8.290 nan 0.000 0.420 253 I N -0.426 120.011 120.570 -0.222 0.000 2.163 253 I HA -0.294 3.876 4.170 0.000 0.000 0.243 253 I C 2.308 178.376 176.117 -0.081 0.000 1.085 253 I CA 1.668 62.857 61.300 -0.185 0.000 1.347 253 I CB -1.501 36.347 38.000 -0.254 0.000 1.044 253 I HN 0.414 nan 8.210 nan 0.000 0.408 254 H N 0.256 119.273 119.070 -0.089 0.000 2.319 254 H HA -0.129 4.427 4.556 0.000 0.000 0.299 254 H C 2.344 177.625 175.328 -0.079 0.000 1.092 254 H CA 0.984 56.996 56.048 -0.060 0.000 1.302 254 H CB -0.069 29.661 29.762 -0.052 0.000 1.373 254 H HN 0.216 nan 8.280 nan 0.000 0.497 255 L N -0.280 120.954 121.223 0.019 0.000 2.191 255 L HA -0.168 4.172 4.340 0.000 0.000 0.212 255 L C 2.663 179.483 176.870 -0.085 0.000 1.103 255 L CA 0.456 55.257 54.840 -0.064 0.000 0.769 255 L CB -0.306 41.708 42.059 -0.075 0.000 0.908 255 L HN 0.216 nan 8.230 nan 0.000 0.438 256 S N 0.016 115.676 115.700 -0.066 0.000 2.356 256 S HA -0.227 4.243 4.470 0.000 0.000 0.223 256 S C 2.082 176.643 174.600 -0.066 0.000 1.032 256 S CA 1.611 59.769 58.200 -0.071 0.000 1.005 256 S CB -0.007 63.148 63.200 -0.074 0.000 0.867 256 S HN 0.360 nan 8.310 nan 0.000 0.449 257 K N 0.267 120.647 120.400 -0.034 0.000 2.057 257 K HA -0.013 4.307 4.320 0.000 0.000 0.206 257 K C 2.359 178.929 176.600 -0.051 0.000 1.050 257 K CA 1.279 57.563 56.287 -0.004 0.000 0.935 257 K CB -0.295 32.251 32.500 0.076 0.000 0.715 257 K HN 0.381 nan 8.250 nan 0.000 0.439 258 M N 0.471 119.960 119.600 -0.184 0.000 2.117 258 M HA -0.169 4.312 4.480 0.000 0.000 0.262 258 M C 2.075 178.225 176.300 -0.250 0.000 1.065 258 M CA 1.831 56.838 55.300 -0.488 0.000 1.114 258 M CB -0.154 32.038 32.600 -0.680 0.000 1.361 258 M HN 0.305 nan 8.290 nan 0.000 0.408 259 A N -0.022 122.693 122.820 -0.175 0.000 1.883 259 A HA -0.260 4.060 4.320 0.000 0.000 0.217 259 A C 1.827 179.332 177.584 -0.131 0.000 1.186 259 A CA 2.223 54.181 52.037 -0.131 0.000 0.624 259 A CB -0.968 17.971 19.000 -0.101 0.000 0.822 259 A HN 0.647 nan 8.150 nan 0.000 0.444 260 E N 0.358 120.483 120.200 -0.124 0.000 2.085 260 E HA -0.225 4.126 4.350 0.000 0.000 0.194 260 E C 1.469 177.940 176.600 -0.215 0.000 0.994 260 E CA 1.828 58.145 56.400 -0.138 0.000 0.801 260 E CB -0.231 29.407 29.700 -0.103 0.000 0.743 260 E HN 0.563 nan 8.360 nan 0.000 0.453 261 D N -0.327 119.941 120.400 -0.220 0.000 2.084 261 D HA -0.152 4.488 4.640 0.000 0.000 0.194 261 D C 1.871 177.802 176.300 -0.615 0.000 0.990 261 D CA 0.966 54.706 54.000 -0.432 0.000 0.826 261 D CB -0.268 40.471 40.800 -0.102 0.000 0.971 261 D HN 0.192 nan 8.370 nan 0.000 0.453 262 L N 0.886 121.943 121.223 -0.277 0.000 2.131 262 L HA -0.092 4.248 4.340 0.000 0.000 0.210 262 L C 2.430 179.232 176.870 -0.112 0.000 1.092 262 L CA 0.894 55.662 54.840 -0.119 0.000 0.759 262 L CB -0.723 41.331 42.059 -0.007 0.000 0.903 262 L HN 0.094 nan 8.230 nan 0.000 0.435 263 I N -1.120 119.358 120.570 -0.153 0.000 2.179 263 I HA -0.335 3.835 4.170 0.000 0.000 0.242 263 I C 2.376 178.380 176.117 -0.188 0.000 1.088 263 I CA 1.347 62.569 61.300 -0.130 0.000 1.357 263 I CB -0.199 37.728 38.000 -0.121 0.000 1.051 263 I HN 0.162 nan 8.210 nan 0.000 0.409 264 I N -0.283 120.097 120.570 -0.317 0.000 2.179 264 I HA -0.321 3.849 4.170 0.000 0.000 0.242 264 I C 2.380 178.184 176.117 -0.521 0.000 1.088 264 I CA 1.387 62.376 61.300 -0.519 0.000 1.357 264 I CB -0.471 37.119 38.000 -0.685 0.000 1.051 264 I HN 0.190 nan 8.210 nan 0.000 0.409 265 Y N 0.677 120.696 120.300 -0.468 0.000 2.483 265 Y HA -0.162 4.389 4.550 0.000 0.000 0.291 265 Y C 2.857 178.682 175.900 -0.125 0.000 1.143 265 Y CA 0.979 58.923 58.100 -0.260 0.000 1.289 265 Y CB -1.204 37.282 38.460 0.043 0.000 0.983 265 Y HN 0.302 nan 8.280 nan 0.000 0.556 266 S N -0.934 114.787 115.700 0.035 0.000 2.575 266 S HA 0.011 4.481 4.470 0.000 0.000 0.215 266 S C 0.910 175.509 174.600 -0.002 0.000 0.966 266 S CA 0.002 58.222 58.200 0.033 0.000 0.911 266 S CB -0.990 62.228 63.200 0.030 0.000 0.780 266 S HN 0.370 nan 8.310 nan 0.000 0.514 267 T N 0.782 115.311 114.554 -0.042 0.000 2.856 267 T HA 0.265 4.615 4.350 0.000 0.000 0.306 267 T C 1.402 176.115 174.700 0.022 0.000 1.062 267 T CA 0.079 62.170 62.100 -0.013 0.000 1.083 267 T CB 1.047 69.910 68.868 -0.007 0.000 0.984 267 T HN 0.352 nan 8.240 nan 0.000 0.542 268 S N 0.558 116.270 115.700 0.020 0.000 2.423 268 S HA -0.109 4.362 4.470 0.000 0.000 0.231 268 S C 1.590 176.197 174.600 0.012 0.000 1.014 268 S CA 0.696 58.904 58.200 0.013 0.000 0.965 268 S CB -0.544 62.661 63.200 0.008 0.000 0.785 268 S HN 0.786 nan 8.310 nan 0.000 0.495 269 E N 1.118 121.343 120.200 0.041 0.000 2.051 269 E HA 0.044 4.394 4.350 0.000 0.000 0.192 269 E C 1.502 178.070 176.600 -0.054 0.000 0.991 269 E CA 1.287 57.701 56.400 0.023 0.000 0.799 269 E CB -0.451 29.301 29.700 0.088 0.000 0.748 269 E HN 0.597 nan 8.360 nan 0.000 0.449 270 F N -0.623 119.161 119.950 -0.277 0.000 2.149 270 F HA 0.170 4.697 4.527 0.000 0.000 0.294 270 F C 1.988 177.468 175.800 -0.534 0.000 1.095 270 F CA 1.226 58.876 58.000 -0.583 0.000 1.276 270 F CB -0.571 37.958 39.000 -0.785 0.000 1.023 270 F HN 0.178 nan 8.300 nan 0.000 0.480 271 G N -0.645 108.103 108.800 -0.088 0.000 2.168 271 G HA2 -0.320 3.641 3.960 0.000 0.000 0.257 271 G HA3 -0.320 3.641 3.960 0.000 0.000 0.257 271 G C 0.903 175.882 174.900 0.131 0.000 0.997 271 G CA 0.498 45.599 45.100 0.002 0.000 0.708 271 G HN 0.241 nan 8.290 nan 0.000 0.520 272 F N -0.500 119.444 119.950 -0.011 0.000 2.293 272 F HA 0.384 4.911 4.527 0.001 0.000 0.297 272 F C 1.534 177.246 175.800 -0.146 0.000 1.089 272 F CA 0.991 58.909 58.000 -0.137 0.000 1.377 272 F CB -0.399 38.452 39.000 -0.249 0.000 1.051 272 F HN 0.481 nan 8.300 nan 0.000 0.511 273 L N -4.100 117.208 121.223 0.141 0.000 2.838 273 L HA 0.776 5.116 4.340 0.000 0.000 0.266 273 L C -0.886 176.032 176.870 0.081 0.000 1.040 273 L CA -0.762 54.124 54.840 0.076 0.000 0.906 273 L CB 1.934 44.054 42.059 0.101 0.000 1.501 273 L HN -0.367 nan 8.230 nan 0.000 0.407 274 T N 1.327 115.924 114.554 0.071 0.000 3.071 274 T HA 0.609 4.959 4.350 0.000 0.000 0.311 274 T C -0.448 174.302 174.700 0.083 0.000 1.042 274 T CA -0.531 61.609 62.100 0.067 0.000 1.028 274 T CB 1.352 70.250 68.868 0.049 0.000 1.068 274 T HN 0.650 nan 8.240 nan 0.000 0.451 275 L N 2.405 123.683 121.223 0.091 0.000 2.472 275 L HA 0.396 4.736 4.340 0.000 0.000 0.260 275 L C 1.399 178.344 176.870 0.125 0.000 1.209 275 L CA -0.523 54.391 54.840 0.123 0.000 0.817 275 L CB 0.553 42.692 42.059 0.133 0.000 1.106 275 L HN 0.791 nan 8.230 nan 0.000 0.479 276 S N -0.708 115.098 115.700 0.176 0.000 2.614 276 S HA 0.069 4.539 4.470 0.000 0.000 0.265 276 S C 0.541 175.190 174.600 0.081 0.000 1.303 276 S CA -0.722 57.557 58.200 0.131 0.000 1.000 276 S CB 1.158 64.461 63.200 0.170 0.000 0.935 276 S HN 0.557 nan 8.310 nan 0.000 0.551 277 D N 1.336 121.747 120.400 0.018 0.000 2.182 277 D HA -0.033 4.608 4.640 0.000 0.000 0.201 277 D C 2.108 178.353 176.300 -0.092 0.000 0.986 277 D CA 1.674 55.661 54.000 -0.021 0.000 0.847 277 D CB -0.811 39.972 40.800 -0.029 0.000 0.942 277 D HN 0.718 nan 8.370 nan 0.000 0.467 278 A N -0.362 122.334 122.820 -0.206 0.000 2.019 278 A HA -0.102 4.218 4.320 0.000 0.000 0.219 278 A C 1.342 178.539 177.584 -0.644 0.000 1.164 278 A CA 0.826 52.566 52.037 -0.495 0.000 0.644 278 A CB -0.530 18.007 19.000 -0.771 0.000 0.805 278 A HN 0.249 nan 8.150 nan 0.000 0.449 279 F N -0.157 119.799 119.950 0.010 0.000 2.735 279 F HA 0.267 4.794 4.527 0.000 0.000 0.304 279 F C 0.792 176.596 175.800 0.006 0.000 1.119 279 F CA 0.243 58.247 58.000 0.007 0.000 1.280 279 F CB 0.470 39.477 39.000 0.011 0.000 0.994 279 F HN 0.204 nan 8.300 nan 0.000 0.520 280 S N -1.152 114.606 115.700 0.098 0.000 2.671 280 S HA 0.818 5.288 4.470 0.000 0.000 0.277 280 S C -0.486 174.130 174.600 0.026 0.000 1.165 280 S CA -0.596 57.644 58.200 0.068 0.000 0.822 280 S CB 2.156 65.397 63.200 0.069 0.000 1.150 280 S HN 0.027 nan 8.310 nan 0.000 0.479 281 T N -2.291 112.276 114.554 0.021 0.000 2.916 281 T HA 0.946 5.296 4.350 0.000 0.000 0.292 281 T C 0.117 174.822 174.700 0.009 0.000 1.064 281 T CA -0.368 61.737 62.100 0.009 0.000 1.011 281 T CB 1.259 70.132 68.868 0.007 0.000 1.152 281 T HN 1.716 nan 8.240 nan 0.000 0.510 282 G N -0.436 108.367 108.800 0.004 0.000 2.606 282 G HA2 0.589 4.549 3.960 0.000 0.000 0.300 282 G HA3 0.589 4.549 3.960 0.000 0.000 0.300 282 G C -1.527 173.374 174.900 0.002 0.000 1.360 282 G CA -0.508 44.595 45.100 0.004 0.000 0.783 282 G HN 0.980 nan 8.290 nan 0.000 0.484 283 S N -1.378 114.323 115.700 0.002 0.000 2.526 283 S HA 0.534 5.005 4.470 0.000 0.000 0.293 283 S C 1.490 176.090 174.600 0.000 0.000 1.092 283 S CA 0.495 58.695 58.200 0.001 0.000 0.980 283 S CB 1.647 64.847 63.200 0.001 0.000 1.048 283 S HN 1.539 nan 8.310 nan 0.000 0.483 284 S N 4.314 120.013 115.700 -0.000 0.000 2.442 284 S HA -0.077 4.393 4.470 0.000 0.000 0.236 284 S C 1.629 176.229 174.600 0.000 0.000 1.007 284 S CA 0.697 58.897 58.200 -0.000 0.000 0.965 284 S CB -0.479 62.720 63.200 -0.001 0.000 0.773 284 S HN 0.593 nan 8.310 nan 0.000 0.504 285 L N 0.521 121.744 121.223 0.000 0.000 2.141 285 L HA 0.288 4.628 4.340 0.000 0.000 0.209 285 L C 1.465 178.335 176.870 0.001 0.000 1.094 285 L CA 1.513 56.353 54.840 0.000 0.000 0.763 285 L CB -0.656 41.403 42.059 0.000 0.000 0.908 285 L HN 0.426 nan 8.230 nan 0.000 0.437 286 M N 0.072 119.673 119.600 0.001 0.000 2.693 286 M HA 0.194 4.674 4.480 0.000 0.000 0.224 286 M C -1.585 174.716 176.300 0.003 0.000 1.149 286 M CA -0.987 54.314 55.300 0.002 0.000 0.622 286 M CB 1.470 34.071 32.600 0.002 0.000 1.443 286 M HN -0.140 nan 8.290 nan 0.000 0.431 287 P HA -0.195 nan 4.420 nan 0.000 0.220 287 P C 0.695 177.999 177.300 0.005 0.000 1.144 287 P CA 1.407 64.509 63.100 0.003 0.000 0.800 287 P CB 0.249 31.950 31.700 0.002 0.000 0.772 288 Q N -0.391 119.412 119.800 0.005 0.000 2.425 288 Q HA 0.130 4.471 4.340 0.000 0.000 0.204 288 Q C 0.611 176.616 176.000 0.009 0.000 0.933 288 Q CA 0.568 56.375 55.803 0.007 0.000 0.939 288 Q CB 0.185 28.927 28.738 0.005 0.000 1.044 288 Q HN 0.407 nan 8.270 nan 0.000 0.513 289 K N 0.919 121.324 120.400 0.008 0.000 2.206 289 K HA 0.395 4.716 4.320 0.000 0.000 0.264 289 K C -0.434 176.173 176.600 0.011 0.000 0.967 289 K CA -0.272 56.020 56.287 0.009 0.000 0.844 289 K CB 1.495 33.998 32.500 0.006 0.000 1.099 289 K HN -0.199 nan 8.250 nan 0.000 0.441 290 K N 2.171 122.580 120.400 0.015 0.000 2.270 290 K HA 0.321 4.641 4.320 0.000 0.000 0.255 290 K C -0.819 175.792 176.600 0.018 0.000 0.936 290 K CA -0.966 55.333 56.287 0.019 0.000 0.809 290 K CB 1.409 33.927 32.500 0.030 0.000 1.131 290 K HN 0.426 nan 8.250 nan 0.000 0.427 291 N N 3.890 122.599 118.700 0.017 0.000 2.419 291 N HA 0.148 4.888 4.740 0.000 0.000 0.264 291 N C -2.315 173.209 175.510 0.022 0.000 1.031 291 N CA -1.567 51.491 53.050 0.013 0.000 0.951 291 N CB 1.086 39.578 38.487 0.009 0.000 1.101 291 N HN 0.305 nan 8.380 nan 0.000 0.488 292 P HA 0.064 nan 4.420 nan 0.000 0.226 292 P C 0.227 177.542 177.300 0.024 0.000 1.783 292 P CA -0.220 62.896 63.100 0.028 0.000 0.980 292 P CB -0.053 31.653 31.700 0.010 0.000 1.967 293 D N 0.709 121.129 120.400 0.034 0.000 2.264 293 D HA -0.153 4.487 4.640 0.000 0.000 0.208 293 D C 1.382 177.706 176.300 0.039 0.000 0.966 293 D CA 1.123 55.140 54.000 0.028 0.000 0.864 293 D CB -0.517 40.298 40.800 0.025 0.000 0.933 293 D HN 0.281 nan 8.370 nan 0.000 0.499 294 S N 0.930 116.673 115.700 0.072 0.000 2.368 294 S HA -0.125 4.345 4.470 0.000 0.000 0.225 294 S C 2.381 176.991 174.600 0.017 0.000 1.030 294 S CA 0.599 58.849 58.200 0.084 0.000 0.999 294 S CB -0.920 62.382 63.200 0.169 0.000 0.844 294 S HN 0.314 nan 8.310 nan 0.000 0.459 295 L N 1.081 122.303 121.223 -0.001 0.000 2.156 295 L HA 0.009 4.349 4.340 0.000 0.000 0.208 295 L C 2.896 179.745 176.870 -0.035 0.000 1.095 295 L CA 1.387 56.206 54.840 -0.035 0.000 0.770 295 L CB -0.555 41.478 42.059 -0.043 0.000 0.914 295 L HN 0.402 nan 8.230 nan 0.000 0.439 296 E N 0.211 120.398 120.200 -0.021 0.000 2.107 296 E HA -0.178 4.172 4.350 0.000 0.000 0.191 296 E C 2.359 178.948 176.600 -0.018 0.000 0.982 296 E CA 0.816 57.202 56.400 -0.023 0.000 0.809 296 E CB -0.046 29.645 29.700 -0.015 0.000 0.756 296 E HN 0.414 nan 8.360 nan 0.000 0.459 297 L N 0.832 122.051 121.223 -0.007 0.000 1.989 297 L HA -0.225 4.115 4.340 0.000 0.000 0.211 297 L C 2.456 179.316 176.870 -0.016 0.000 1.071 297 L CA 1.131 55.968 54.840 -0.004 0.000 0.749 297 L CB -0.293 41.773 42.059 0.011 0.000 0.890 297 L HN 0.169 nan 8.230 nan 0.000 0.431 298 I N -0.681 119.874 120.570 -0.025 0.000 2.163 298 I HA -0.359 3.811 4.170 0.000 0.000 0.243 298 I C 2.814 178.902 176.117 -0.048 0.000 1.085 298 I CA 1.345 62.620 61.300 -0.042 0.000 1.347 298 I CB -0.341 37.623 38.000 -0.060 0.000 1.044 298 I HN 0.263 nan 8.210 nan 0.000 0.408 299 R N 0.992 121.462 120.500 -0.049 0.000 2.081 299 R HA -0.190 4.150 4.340 0.000 0.000 0.235 299 R C 2.487 178.762 176.300 -0.042 0.000 1.131 299 R CA 2.019 58.088 56.100 -0.052 0.000 0.960 299 R CB -0.207 30.061 30.300 -0.054 0.000 0.856 299 R HN 0.464 nan 8.270 nan 0.000 0.436 300 S N 0.106 115.788 115.700 -0.030 0.000 2.453 300 S HA -0.022 4.448 4.470 0.000 0.000 0.231 300 S C 1.523 176.114 174.600 -0.015 0.000 1.005 300 S CA 0.532 58.720 58.200 -0.019 0.000 0.949 300 S CB 0.040 63.233 63.200 -0.012 0.000 0.774 300 S HN 0.201 nan 8.310 nan 0.000 0.510 301 K N 1.797 122.184 120.400 -0.022 0.000 2.362 301 K HA 0.247 4.567 4.320 0.000 0.000 0.200 301 K C 2.231 178.815 176.600 -0.026 0.000 1.046 301 K CA 0.971 57.245 56.287 -0.021 0.000 0.952 301 K CB -1.008 31.477 32.500 -0.025 0.000 0.753 301 K HN 0.538 nan 8.250 nan 0.000 0.466 302 A N 1.034 123.832 122.820 -0.037 0.000 1.902 302 A HA -0.074 4.246 4.320 0.000 0.000 0.217 302 A C 2.470 180.064 177.584 0.016 0.000 1.181 302 A CA 2.003 54.013 52.037 -0.045 0.000 0.623 302 A CB -0.999 17.956 19.000 -0.075 0.000 0.818 302 A HN 0.354 nan 8.150 nan 0.000 0.443 303 G N -0.783 108.036 108.800 0.030 0.000 2.418 303 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 303 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 303 G C 1.737 176.691 174.900 0.089 0.000 1.158 303 G CA 0.980 46.140 45.100 0.101 0.000 0.771 303 G HN 0.546 nan 8.290 nan 0.000 0.545 304 R N -0.107 120.412 120.500 0.032 0.000 2.091 304 R HA -0.060 4.281 4.340 0.000 0.000 0.238 304 R C 2.583 178.880 176.300 -0.005 0.000 1.136 304 R CA 1.642 57.745 56.100 0.006 0.000 0.959 304 R CB -0.347 29.952 30.300 -0.001 0.000 0.856 304 R HN 0.279 nan 8.270 nan 0.000 0.437 305 V N 0.698 120.612 119.914 -0.001 0.000 2.379 305 V HA -0.201 3.920 4.120 0.000 0.000 0.245 305 V C 2.015 178.111 176.094 0.003 0.000 1.044 305 V CA 1.616 63.898 62.300 -0.029 0.000 1.036 305 V CB -0.696 31.082 31.823 -0.075 0.000 0.664 305 V HN 0.332 nan 8.190 nan 0.000 0.453 306 F N 2.510 122.397 119.950 -0.105 0.000 2.161 306 F HA -0.063 4.464 4.527 0.000 0.000 0.300 306 F C 2.115 177.869 175.800 -0.078 0.000 1.089 306 F CA 1.485 59.426 58.000 -0.097 0.000 1.282 306 F CB -0.968 37.980 39.000 -0.087 0.000 1.010 306 F HN 0.132 nan 8.300 nan 0.000 0.485 307 G N 0.743 109.389 108.800 -0.257 0.000 2.422 307 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 307 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 307 G C 1.821 176.548 174.900 -0.289 0.000 1.146 307 G CA 0.567 45.452 45.100 -0.358 0.000 0.769 307 G HN 0.208 nan 8.290 nan 0.000 0.547 308 R N -0.184 120.206 120.500 -0.184 0.000 2.075 308 R HA 0.030 4.370 4.340 0.000 0.000 0.232 308 R C 2.464 178.667 176.300 -0.161 0.000 1.126 308 R CA 0.851 56.865 56.100 -0.144 0.000 0.963 308 R CB -1.338 28.910 30.300 -0.087 0.000 0.858 308 R HN 0.456 nan 8.270 nan 0.000 0.435 309 L N 0.995 122.117 121.223 -0.169 0.000 1.989 309 L HA -0.084 4.257 4.340 0.000 0.000 0.211 309 L C 2.199 178.951 176.870 -0.197 0.000 1.071 309 L CA 2.263 57.019 54.840 -0.140 0.000 0.749 309 L CB -0.956 41.064 42.059 -0.065 0.000 0.890 309 L HN 0.163 nan 8.230 nan 0.000 0.431 310 A N -0.731 121.868 122.820 -0.369 0.000 1.908 310 A HA -0.238 4.082 4.320 0.000 0.000 0.218 310 A C 2.517 179.961 177.584 -0.233 0.000 1.181 310 A CA 2.346 54.162 52.037 -0.368 0.000 0.627 310 A CB -1.228 17.385 19.000 -0.646 0.000 0.818 310 A HN 0.723 nan 8.150 nan 0.000 0.445 311 S N -0.140 115.428 115.700 -0.219 0.000 2.368 311 S HA -0.114 4.356 4.470 0.000 0.000 0.224 311 S C 1.806 176.329 174.600 -0.129 0.000 1.029 311 S CA 1.421 59.526 58.200 -0.158 0.000 0.988 311 S CB -0.498 62.614 63.200 -0.147 0.000 0.838 311 S HN 0.320 nan 8.310 nan 0.000 0.462 312 I N 2.053 122.547 120.570 -0.127 0.000 2.315 312 I HA -0.007 4.163 4.170 0.000 0.000 0.248 312 I C 2.474 178.532 176.117 -0.098 0.000 1.117 312 I CA 0.752 61.984 61.300 -0.112 0.000 1.404 312 I CB -1.488 36.445 38.000 -0.112 0.000 1.071 312 I HN 0.332 nan 8.210 nan 0.000 0.419 313 L N -0.191 120.975 121.223 -0.094 0.000 2.017 313 L HA -0.234 4.106 4.340 0.000 0.000 0.208 313 L C 2.693 179.521 176.870 -0.071 0.000 1.073 313 L CA 1.496 56.292 54.840 -0.073 0.000 0.745 313 L CB -0.450 41.571 42.059 -0.063 0.000 0.894 313 L HN 0.237 nan 8.230 nan 0.000 0.432 314 M N -0.739 118.811 119.600 -0.083 0.000 2.175 314 M HA -0.156 4.324 4.480 0.000 0.000 0.264 314 M C 2.112 178.370 176.300 -0.070 0.000 1.063 314 M CA 1.465 56.721 55.300 -0.073 0.000 1.119 314 M CB 0.048 32.600 32.600 -0.080 0.000 1.377 314 M HN -0.018 nan 8.290 nan 0.000 0.415 315 V N 1.029 120.894 119.914 -0.080 0.000 2.343 315 V HA -0.280 3.840 4.120 0.000 0.000 0.247 315 V C 2.282 178.330 176.094 -0.076 0.000 1.051 315 V CA 1.809 64.061 62.300 -0.080 0.000 1.036 315 V CB -0.650 31.119 31.823 -0.091 0.000 0.654 315 V HN 0.557 nan 8.190 nan 0.000 0.451 316 L N -0.735 120.443 121.223 -0.075 0.000 2.240 316 L HA 0.020 4.361 4.340 0.000 0.000 0.211 316 L C 1.494 178.332 176.870 -0.053 0.000 1.106 316 L CA 0.479 55.279 54.840 -0.067 0.000 0.793 316 L CB -0.353 41.667 42.059 -0.064 0.000 0.927 316 L HN 0.149 nan 8.230 nan 0.000 0.446 317 K N 1.430 121.801 120.400 -0.048 0.000 2.472 317 K HA 0.009 4.329 4.320 0.000 0.000 0.280 317 K C 0.995 177.573 176.600 -0.036 0.000 1.028 317 K CA 1.036 57.300 56.287 -0.038 0.000 1.045 317 K CB 0.473 32.952 32.500 -0.035 0.000 0.902 317 K HN 0.294 nan 8.250 nan 0.000 0.478 318 G N 3.492 112.274 108.800 -0.030 0.000 2.184 318 G HA2 -0.274 3.687 3.960 0.000 0.000 0.264 318 G HA3 -0.274 3.687 3.960 0.000 0.000 0.264 318 G C 0.328 175.209 174.900 -0.032 0.000 0.975 318 G CA 0.377 45.460 45.100 -0.028 0.000 0.642 318 G HN 0.544 nan 8.290 nan 0.000 0.536 319 L N 2.334 123.532 121.223 -0.040 0.000 2.426 319 L HA 0.384 4.724 4.340 0.000 0.000 0.271 319 L C -0.619 176.229 176.870 -0.038 0.000 1.169 319 L CA -1.360 53.451 54.840 -0.048 0.000 0.836 319 L CB 0.356 42.374 42.059 -0.067 0.000 1.112 319 L HN 0.154 nan 8.230 nan 0.000 0.465 320 P HA 0.282 nan 4.420 nan 0.000 0.283 320 P C -0.929 176.359 177.300 -0.021 0.000 1.278 320 P CA -0.622 62.465 63.100 -0.023 0.000 0.834 320 P CB 1.282 32.971 31.700 -0.019 0.000 1.150 321 S N -0.412 115.283 115.700 -0.007 0.000 2.585 321 S HA 0.257 4.727 4.470 0.000 0.000 0.273 321 S C 0.979 175.586 174.600 0.011 0.000 1.339 321 S CA -0.118 58.085 58.200 0.004 0.000 1.028 321 S CB 0.538 63.744 63.200 0.010 0.000 0.906 321 S HN 0.524 nan 8.310 nan 0.000 0.528 322 T N 0.502 115.076 114.554 0.033 0.000 3.571 322 T HA 0.151 4.501 4.350 0.000 0.000 0.217 322 T C -0.163 174.579 174.700 0.070 0.000 0.925 322 T CA 0.111 62.242 62.100 0.052 0.000 1.376 322 T CB -0.390 68.519 68.868 0.069 0.000 1.375 322 T HN 0.583 nan 8.240 nan 0.000 0.404 323 Y N 3.008 123.307 120.300 -0.002 0.000 2.304 323 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 323 Y C -0.254 175.645 175.900 -0.002 0.000 1.209 323 Y CA -0.705 57.395 58.100 -0.001 0.000 1.299 323 Y CB 0.429 38.887 38.460 -0.004 0.000 1.249 323 Y HN 0.183 nan 8.280 nan 0.000 0.519 324 N N 3.834 121.964 118.700 -0.950 0.000 2.396 324 N HA 0.115 4.855 4.740 0.000 0.000 0.275 324 N C -0.190 174.830 175.510 -0.817 0.000 1.218 324 N CA -0.744 51.949 53.050 -0.595 0.000 0.812 324 N CB 2.000 40.313 38.487 -0.290 0.000 1.592 324 N HN 0.470 nan 8.380 nan 0.000 0.480 325 K N 0.947 121.137 120.400 -0.349 0.000 2.209 325 K HA -0.065 4.255 4.320 0.000 0.000 0.204 325 K C 0.367 176.877 176.600 -0.151 0.000 1.048 325 K CA 1.478 57.668 56.287 -0.161 0.000 0.940 325 K CB -0.208 32.285 32.500 -0.012 0.000 0.729 325 K HN 0.474 nan 8.250 nan 0.000 0.451 326 D N 0.187 120.483 120.400 -0.173 0.000 2.172 326 D HA -0.201 4.440 4.640 0.000 0.000 0.196 326 D C 1.504 177.729 176.300 -0.125 0.000 0.999 326 D CA 1.188 55.112 54.000 -0.126 0.000 0.856 326 D CB -0.158 40.568 40.800 -0.125 0.000 0.934 326 D HN 0.209 nan 8.370 nan 0.000 0.453 327 L N 0.654 121.767 121.223 -0.184 0.000 2.261 327 L HA -0.210 4.130 4.340 0.000 0.000 0.216 327 L C 2.385 179.230 176.870 -0.041 0.000 1.114 327 L CA 1.024 55.791 54.840 -0.122 0.000 0.777 327 L CB -0.797 41.177 42.059 -0.141 0.000 0.910 327 L HN 0.240 nan 8.230 nan 0.000 0.440 328 Q N -0.319 119.479 119.800 -0.004 0.000 2.439 328 Q HA -0.187 4.154 4.340 0.000 0.000 0.211 328 Q C 1.366 177.367 176.000 0.003 0.000 0.978 328 Q CA 0.971 56.805 55.803 0.052 0.000 0.897 328 Q CB -0.179 28.620 28.738 0.101 0.000 0.956 328 Q HN 0.427 nan 8.270 nan 0.000 0.483 329 E N 1.842 122.011 120.200 -0.052 0.000 2.418 329 E HA -0.144 4.206 4.350 0.000 0.000 0.197 329 E C 1.219 177.730 176.600 -0.147 0.000 1.026 329 E CA 1.081 57.420 56.400 -0.101 0.000 0.862 329 E CB 0.035 29.676 29.700 -0.099 0.000 0.799 329 E HN 0.727 nan 8.360 nan 0.000 0.518 330 D N 1.175 121.496 120.400 -0.131 0.000 2.117 330 D HA -0.206 4.434 4.640 0.000 0.000 0.197 330 D C 1.564 177.710 176.300 -0.257 0.000 0.987 330 D CA 1.145 55.044 54.000 -0.169 0.000 0.829 330 D CB -0.365 40.346 40.800 -0.149 0.000 0.961 330 D HN 0.078 nan 8.370 nan 0.000 0.460 331 K N 0.472 120.682 120.400 -0.316 0.000 1.991 331 K HA -0.152 4.168 4.320 0.000 0.000 0.212 331 K C 2.387 178.434 176.600 -0.922 0.000 1.049 331 K CA 1.731 57.609 56.287 -0.682 0.000 0.932 331 K CB -0.190 32.036 32.500 -0.456 0.000 0.717 331 K HN 0.245 nan 8.250 nan 0.000 0.441 332 E N 0.345 120.159 120.200 -0.642 0.000 2.118 332 E HA -0.207 4.143 4.350 0.000 0.000 0.195 332 E C 2.034 178.479 176.600 -0.260 0.000 0.992 332 E CA 1.071 57.184 56.400 -0.477 0.000 0.804 332 E CB -0.128 29.259 29.700 -0.521 0.000 0.741 332 E HN 0.376 nan 8.360 nan 0.000 0.458 333 A N 0.799 123.480 122.820 -0.233 0.000 1.873 333 A HA -0.140 4.180 4.320 0.000 0.000 0.215 333 A C 2.503 180.080 177.584 -0.012 0.000 1.186 333 A CA 1.160 53.131 52.037 -0.110 0.000 0.616 333 A CB -0.662 18.274 19.000 -0.107 0.000 0.823 333 A HN 0.116 nan 8.150 nan 0.000 0.442 334 V N -0.671 119.206 119.914 -0.061 0.000 2.261 334 V HA -0.283 3.837 4.120 0.000 0.000 0.246 334 V C 2.367 178.637 176.094 0.294 0.000 1.047 334 V CA 2.151 64.531 62.300 0.134 0.000 1.015 334 V CB -1.092 30.727 31.823 -0.007 0.000 0.642 334 V HN 0.644 nan 8.190 nan 0.000 0.446 335 F N 0.357 120.376 119.950 0.115 0.000 2.095 335 F HA -0.264 4.263 4.527 0.000 0.000 0.298 335 F C 2.549 178.429 175.800 0.134 0.000 1.104 335 F CA 1.518 59.589 58.000 0.118 0.000 1.232 335 F CB -0.424 38.571 39.000 -0.008 0.000 0.987 335 F HN 0.257 nan 8.300 nan 0.000 0.475 336 D N 0.649 121.200 120.400 0.252 0.000 2.104 336 D HA -0.152 4.488 4.640 0.000 0.000 0.194 336 D C 2.072 178.476 176.300 0.172 0.000 0.994 336 D CA 1.224 55.319 54.000 0.159 0.000 0.830 336 D CB -0.239 40.603 40.800 0.070 0.000 0.959 336 D HN 0.044 nan 8.370 nan 0.000 0.452 337 V N -0.151 119.889 119.914 0.209 0.000 2.427 337 V HA -0.166 3.954 4.120 0.000 0.000 0.248 337 V C 2.717 179.004 176.094 0.321 0.000 1.051 337 V CA 1.087 63.508 62.300 0.202 0.000 1.048 337 V CB -0.307 31.601 31.823 0.141 0.000 0.666 337 V HN 0.116 nan 8.190 nan 0.000 0.456 338 V N 0.489 120.686 119.914 0.471 0.000 2.255 338 V HA -0.275 3.845 4.120 0.000 0.000 0.247 338 V C 2.310 178.568 176.094 0.273 0.000 1.051 338 V CA 2.367 64.925 62.300 0.430 0.000 1.018 338 V CB -0.670 31.393 31.823 0.401 0.000 0.641 338 V HN 0.570 nan 8.190 nan 0.000 0.445 339 D N -0.511 120.031 120.400 0.236 0.000 2.144 339 D HA -0.122 4.518 4.640 0.000 0.000 0.200 339 D C 2.251 178.617 176.300 0.111 0.000 0.978 339 D CA 1.691 55.784 54.000 0.155 0.000 0.833 339 D CB -0.428 40.452 40.800 0.135 0.000 0.961 339 D HN 0.395 nan 8.370 nan 0.000 0.470 340 T N 1.268 115.888 114.554 0.109 0.000 2.708 340 T HA -0.055 4.295 4.350 0.000 0.000 0.266 340 T C 2.227 176.956 174.700 0.048 0.000 1.037 340 T CA 0.546 62.683 62.100 0.062 0.000 1.146 340 T CB -0.274 68.619 68.868 0.043 0.000 0.865 340 T HN 0.111 nan 8.240 nan 0.000 0.435 341 L N 0.627 121.895 121.223 0.076 0.000 2.046 341 L HA -0.126 4.214 4.340 0.000 0.000 0.208 341 L C 2.932 179.846 176.870 0.073 0.000 1.077 341 L CA 1.254 56.134 54.840 0.066 0.000 0.747 341 L CB -1.077 41.054 42.059 0.120 0.000 0.896 341 L HN 0.301 nan 8.230 nan 0.000 0.432 342 T N -0.117 114.499 114.554 0.102 0.000 2.720 342 T HA -0.192 4.158 4.350 0.000 0.000 0.268 342 T C 1.946 176.595 174.700 -0.086 0.000 1.037 342 T CA 1.471 63.602 62.100 0.052 0.000 1.144 342 T CB -0.174 68.754 68.868 0.102 0.000 0.864 342 T HN 0.466 nan 8.240 nan 0.000 0.444 343 A N 0.648 123.452 122.820 -0.028 0.000 1.872 343 A HA 0.023 4.343 4.320 0.000 0.000 0.214 343 A C 2.578 180.137 177.584 -0.043 0.000 1.187 343 A CA 1.065 53.079 52.037 -0.039 0.000 0.614 343 A CB -0.940 18.062 19.000 0.003 0.000 0.826 343 A HN 0.330 nan 8.150 nan 0.000 0.442 344 V N 0.253 120.151 119.914 -0.027 0.000 2.343 344 V HA -0.244 3.876 4.120 0.000 0.000 0.247 344 V C 2.575 178.637 176.094 -0.054 0.000 1.051 344 V CA 1.884 64.163 62.300 -0.035 0.000 1.036 344 V CB -0.696 31.108 31.823 -0.032 0.000 0.654 344 V HN 0.554 nan 8.190 nan 0.000 0.451 345 L N -0.601 120.595 121.223 -0.046 0.000 2.046 345 L HA -0.256 4.085 4.340 0.000 0.000 0.208 345 L C 2.675 179.504 176.870 -0.068 0.000 1.077 345 L CA 1.766 56.586 54.840 -0.033 0.000 0.747 345 L CB -0.546 41.536 42.059 0.038 0.000 0.896 345 L HN 0.390 nan 8.230 nan 0.000 0.432 346 Q N -0.969 118.753 119.800 -0.130 0.000 2.123 346 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 346 Q C 2.326 178.282 176.000 -0.073 0.000 0.966 346 Q CA 1.089 56.821 55.803 -0.117 0.000 0.845 346 Q CB -0.096 28.528 28.738 -0.190 0.000 0.907 346 Q HN 0.337 nan 8.270 nan 0.000 0.439 347 V N 1.047 120.921 119.914 -0.066 0.000 2.427 347 V HA -0.251 3.869 4.120 0.000 0.000 0.248 347 V C 2.247 178.168 176.094 -0.290 0.000 1.051 347 V CA 1.782 64.028 62.300 -0.091 0.000 1.048 347 V CB -0.813 31.009 31.823 -0.001 0.000 0.666 347 V HN 0.391 nan 8.190 nan 0.000 0.456 348 A N -0.410 122.296 122.820 -0.190 0.000 1.902 348 A HA -0.210 4.110 4.320 0.000 0.000 0.217 348 A C 2.396 179.854 177.584 -0.210 0.000 1.181 348 A CA 2.417 54.334 52.037 -0.201 0.000 0.623 348 A CB -0.909 18.013 19.000 -0.130 0.000 0.818 348 A HN 0.493 nan 8.150 nan 0.000 0.443 349 T N -0.159 114.305 114.554 -0.150 0.000 2.674 349 T HA -0.069 4.281 4.350 0.000 0.000 0.265 349 T C 2.006 176.614 174.700 -0.152 0.000 1.039 349 T CA 1.602 63.640 62.100 -0.102 0.000 1.150 349 T CB -0.750 68.098 68.868 -0.033 0.000 0.864 349 T HN 0.588 nan 8.240 nan 0.000 0.427 350 G N 1.057 109.716 108.800 -0.236 0.000 2.446 350 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 350 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 350 G C 1.728 176.267 174.900 -0.601 0.000 1.168 350 G CA 0.986 45.905 45.100 -0.301 0.000 0.771 350 G HN 0.426 nan 8.290 nan 0.000 0.551 351 V N 1.478 120.817 119.914 -0.959 0.000 2.287 351 V HA -0.184 3.936 4.120 0.000 0.000 0.248 351 V C 2.817 178.799 176.094 -0.187 0.000 1.053 351 V CA 1.428 63.369 62.300 -0.599 0.000 1.027 351 V CB -0.347 31.208 31.823 -0.446 0.000 0.646 351 V HN 0.284 nan 8.190 nan 0.000 0.447 352 I N 0.071 120.557 120.570 -0.142 0.000 2.252 352 I HA -0.175 3.995 4.170 0.000 0.000 0.245 352 I C 2.720 178.856 176.117 0.032 0.000 1.102 352 I CA 2.036 63.324 61.300 -0.020 0.000 1.385 352 I CB -1.471 36.507 38.000 -0.037 0.000 1.064 352 I HN 0.414 nan 8.210 nan 0.000 0.414 353 S N 0.637 116.340 115.700 0.006 0.000 2.368 353 S HA -0.154 4.316 4.470 0.000 0.000 0.225 353 S C 1.922 176.575 174.600 0.089 0.000 1.030 353 S CA 2.214 60.444 58.200 0.051 0.000 0.999 353 S CB -0.328 62.901 63.200 0.048 0.000 0.844 353 S HN 0.628 nan 8.310 nan 0.000 0.459 354 T N 0.230 114.848 114.554 0.107 0.000 3.069 354 T HA 0.382 4.732 4.350 0.000 0.000 0.252 354 T C 0.407 175.194 174.700 0.146 0.000 1.053 354 T CA -0.305 61.886 62.100 0.152 0.000 0.964 354 T CB -0.552 68.466 68.868 0.251 0.000 1.005 354 T HN 0.357 nan 8.240 nan 0.000 0.532 355 L N 0.124 121.424 121.223 0.129 0.000 2.436 355 L HA 0.608 4.948 4.340 0.000 0.000 0.265 355 L C -0.235 176.706 176.870 0.118 0.000 1.168 355 L CA -0.474 54.445 54.840 0.132 0.000 0.815 355 L CB 0.320 42.465 42.059 0.143 0.000 1.109 355 L HN -0.108 nan 8.230 nan 0.000 0.462 356 Q N 3.684 123.539 119.800 0.091 0.000 2.325 356 Q HA 0.538 4.879 4.340 0.000 0.000 0.262 356 Q C -0.391 175.621 176.000 0.020 0.000 0.968 356 Q CA -0.403 55.434 55.803 0.056 0.000 0.877 356 Q CB 2.182 30.946 28.738 0.043 0.000 1.253 356 Q HN 0.864 nan 8.270 nan 0.000 0.448 357 I N -1.492 119.057 120.570 -0.035 0.000 2.677 357 I HA 0.524 4.694 4.170 0.000 0.000 0.305 357 I C 0.173 176.209 176.117 -0.135 0.000 0.988 357 I CA -0.651 60.556 61.300 -0.156 0.000 1.260 357 I CB 1.714 39.472 38.000 -0.403 0.000 1.410 357 I HN 0.313 nan 8.210 nan 0.000 0.523 358 S N 3.135 118.745 115.700 -0.150 0.000 2.488 358 S HA 0.342 4.813 4.470 0.000 0.000 0.310 358 S C 0.687 175.183 174.600 -0.174 0.000 1.093 358 S CA -0.766 57.370 58.200 -0.106 0.000 1.129 358 S CB 0.495 63.674 63.200 -0.035 0.000 0.989 358 S HN 0.783 nan 8.310 nan 0.000 0.479 359 K N 2.885 123.183 120.400 -0.170 0.000 2.097 359 K HA -0.169 4.151 4.320 0.000 0.000 0.206 359 K C 1.896 178.405 176.600 -0.151 0.000 1.049 359 K CA 1.635 57.809 56.287 -0.189 0.000 0.933 359 K CB -0.055 32.367 32.500 -0.131 0.000 0.717 359 K HN 0.818 nan 8.250 nan 0.000 0.442 360 E N 1.322 121.462 120.200 -0.099 0.000 2.058 360 E HA -0.228 4.122 4.350 0.000 0.000 0.194 360 E C 1.685 178.240 176.600 -0.075 0.000 0.997 360 E CA 1.456 57.812 56.400 -0.073 0.000 0.801 360 E CB 0.066 29.739 29.700 -0.045 0.000 0.746 360 E HN 0.204 nan 8.360 nan 0.000 0.450 361 N N -0.030 118.638 118.700 -0.054 0.000 2.244 361 N HA -0.093 4.647 4.740 0.000 0.000 0.183 361 N C 1.823 177.314 175.510 -0.031 0.000 1.016 361 N CA 1.279 54.333 53.050 0.007 0.000 0.866 361 N CB -0.173 38.373 38.487 0.098 0.000 0.980 361 N HN 0.337 nan 8.380 nan 0.000 0.430 362 M N 0.408 119.863 119.600 -0.241 0.000 2.175 362 M HA -0.072 4.408 4.480 0.000 0.000 0.264 362 M C 1.872 177.945 176.300 -0.377 0.000 1.063 362 M CA 1.081 56.028 55.300 -0.588 0.000 1.119 362 M CB -0.095 32.073 32.600 -0.720 0.000 1.377 362 M HN 0.039 nan 8.290 nan 0.000 0.415 363 E N 1.141 121.187 120.200 -0.257 0.000 2.031 363 E HA -0.167 4.183 4.350 0.000 0.000 0.193 363 E C 1.853 178.334 176.600 -0.198 0.000 0.994 363 E CA 1.397 57.670 56.400 -0.210 0.000 0.800 363 E CB -0.104 29.516 29.700 -0.133 0.000 0.752 363 E HN 0.477 nan 8.360 nan 0.000 0.447 364 K N 0.209 120.534 120.400 -0.126 0.000 2.209 364 K HA -0.080 4.240 4.320 0.000 0.000 0.204 364 K C 2.020 178.556 176.600 -0.107 0.000 1.048 364 K CA 0.893 57.125 56.287 -0.092 0.000 0.940 364 K CB -0.095 32.377 32.500 -0.047 0.000 0.729 364 K HN 0.040 nan 8.250 nan 0.000 0.451 365 A N 1.406 124.165 122.820 -0.101 0.000 2.070 365 A HA -0.056 4.264 4.320 0.000 0.000 0.220 365 A C 0.980 178.449 177.584 -0.192 0.000 1.159 365 A CA 0.678 52.673 52.037 -0.069 0.000 0.656 365 A CB -0.417 18.633 19.000 0.084 0.000 0.800 365 A HN 0.148 nan 8.150 nan 0.000 0.453 366 L N 1.855 122.857 121.223 -0.368 0.000 2.361 366 L HA 0.286 4.626 4.340 0.000 0.000 0.278 366 L C 0.430 177.029 176.870 -0.452 0.000 1.113 366 L CA -0.190 54.243 54.840 -0.678 0.000 0.849 366 L CB 0.622 41.831 42.059 -1.417 0.000 1.155 366 L HN 0.362 nan 8.230 nan 0.000 0.452 367 T N -0.357 114.123 114.554 -0.122 0.000 2.907 367 T HA 0.417 4.768 4.350 0.000 0.000 0.292 367 T C -2.184 172.740 174.700 0.374 0.000 1.043 367 T CA -2.084 60.103 62.100 0.145 0.000 1.003 367 T CB 2.211 71.106 68.868 0.046 0.000 1.084 367 T HN 0.148 nan 8.240 nan 0.000 0.483 368 P HA -0.106 nan 4.420 nan 0.000 0.216 368 P C 1.158 178.557 177.300 0.165 0.000 1.150 368 P CA 1.077 64.299 63.100 0.204 0.000 0.843 368 P CB 0.066 31.808 31.700 0.070 0.000 0.787 369 E N -1.049 119.221 120.200 0.116 0.000 2.171 369 E HA -0.156 4.195 4.350 0.000 0.000 0.197 369 E C 1.717 178.378 176.600 0.102 0.000 0.997 369 E CA 1.263 57.712 56.400 0.082 0.000 0.810 369 E CB -0.991 28.738 29.700 0.048 0.000 0.738 369 E HN 0.347 nan 8.360 nan 0.000 0.467 370 M N -0.315 119.370 119.600 0.142 0.000 2.659 370 M HA 0.037 4.518 4.480 0.000 0.000 0.243 370 M C 0.671 177.069 176.300 0.163 0.000 1.111 370 M CA 0.633 56.020 55.300 0.146 0.000 1.070 370 M CB 0.194 32.891 32.600 0.162 0.000 1.525 370 M HN 0.035 nan 8.290 nan 0.000 0.517 371 L N -1.137 120.174 121.223 0.147 0.000 2.808 371 L HA 0.314 4.655 4.340 0.000 0.000 0.246 371 L C 2.225 179.127 176.870 0.052 0.000 1.153 371 L CA -0.340 54.545 54.840 0.075 0.000 0.956 371 L CB -0.279 41.785 42.059 0.008 0.000 1.270 371 L HN 0.179 nan 8.230 nan 0.000 0.528 372 A N 0.118 122.985 122.820 0.079 0.000 1.969 372 A HA -0.132 4.188 4.320 0.000 0.000 0.218 372 A C 2.290 179.900 177.584 0.042 0.000 1.169 372 A CA 2.088 54.161 52.037 0.059 0.000 0.635 372 A CB -0.507 18.517 19.000 0.042 0.000 0.810 372 A HN 0.305 nan 8.150 nan 0.000 0.445 373 T N 0.184 114.776 114.554 0.064 0.000 2.821 373 T HA -0.098 4.252 4.350 0.000 0.000 0.267 373 T C 1.410 176.161 174.700 0.086 0.000 1.046 373 T CA 1.492 63.645 62.100 0.090 0.000 1.139 373 T CB -0.340 68.607 68.868 0.131 0.000 0.871 373 T HN 0.445 nan 8.240 nan 0.000 0.454 374 D N 0.942 121.375 120.400 0.056 0.000 2.117 374 D HA -0.013 4.627 4.640 0.000 0.000 0.198 374 D C 1.966 178.271 176.300 0.009 0.000 0.982 374 D CA 0.446 54.456 54.000 0.018 0.000 0.828 374 D CB -0.437 40.338 40.800 -0.043 0.000 0.967 374 D HN 0.167 nan 8.370 nan 0.000 0.464 375 L N 0.748 121.958 121.223 -0.022 0.000 2.079 375 L HA -0.088 4.252 4.340 0.000 0.000 0.210 375 L C 2.030 179.009 176.870 0.181 0.000 1.081 375 L CA 1.532 56.388 54.840 0.026 0.000 0.752 375 L CB -0.633 41.449 42.059 0.038 0.000 0.896 375 L HN -0.025 nan 8.230 nan 0.000 0.433 376 A N -0.953 121.939 122.820 0.121 0.000 1.897 376 A HA -0.097 4.224 4.320 0.000 0.000 0.215 376 A C 2.227 179.882 177.584 0.118 0.000 1.181 376 A CA 1.557 53.661 52.037 0.111 0.000 0.620 376 A CB -0.729 18.312 19.000 0.067 0.000 0.821 376 A HN 0.451 nan 8.150 nan 0.000 0.443 377 L N -1.785 119.507 121.223 0.114 0.000 2.083 377 L HA -0.196 4.144 4.340 0.000 0.000 0.209 377 L C 2.541 179.448 176.870 0.062 0.000 1.083 377 L CA 1.691 56.580 54.840 0.083 0.000 0.752 377 L CB -0.650 41.441 42.059 0.053 0.000 0.899 377 L HN 0.636 nan 8.230 nan 0.000 0.433 378 Y N 0.707 120.991 120.300 -0.025 0.000 2.114 378 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 378 Y C 2.279 178.149 175.900 -0.050 0.000 1.165 378 Y CA 1.694 59.773 58.100 -0.035 0.000 1.148 378 Y CB -0.200 38.251 38.460 -0.014 0.000 0.972 378 Y HN 0.006 nan 8.280 nan 0.000 0.504 379 L N -1.093 120.133 121.223 0.004 0.000 2.056 379 L HA -0.204 4.136 4.340 0.000 0.000 0.207 379 L C 2.443 179.216 176.870 -0.161 0.000 1.078 379 L CA 1.088 55.824 54.840 -0.174 0.000 0.749 379 L CB -0.823 41.163 42.059 -0.121 0.000 0.901 379 L HN 0.144 nan 8.230 nan 0.000 0.433 380 V N 0.175 120.053 119.914 -0.060 0.000 2.380 380 V HA -0.296 3.825 4.120 0.000 0.000 0.251 380 V C 2.336 178.385 176.094 -0.076 0.000 1.063 380 V CA 1.743 64.028 62.300 -0.026 0.000 1.055 380 V CB -0.648 31.204 31.823 0.049 0.000 0.657 380 V HN 0.444 nan 8.190 nan 0.000 0.455 381 R N -0.182 120.244 120.500 -0.124 0.000 2.346 381 R HA 0.011 4.351 4.340 0.000 0.000 0.199 381 R C 1.354 177.544 176.300 -0.183 0.000 1.015 381 R CA 0.389 56.404 56.100 -0.141 0.000 1.058 381 R CB -0.101 30.109 30.300 -0.151 0.000 0.921 381 R HN 0.461 nan 8.270 nan 0.000 0.475 382 K N -0.559 119.716 120.400 -0.208 0.000 2.478 382 K HA 0.143 4.463 4.320 0.000 0.000 0.205 382 K C 0.636 177.157 176.600 -0.132 0.000 1.033 382 K CA 0.401 56.566 56.287 -0.204 0.000 1.091 382 K CB 1.506 33.831 32.500 -0.292 0.000 0.844 382 K HN 0.288 nan 8.250 nan 0.000 0.507 383 G N 1.513 110.255 108.800 -0.098 0.000 2.217 383 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 383 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 383 G C 0.307 175.177 174.900 -0.049 0.000 0.990 383 G CA 0.240 45.302 45.100 -0.063 0.000 0.627 383 G HN 0.252 nan 8.290 nan 0.000 0.522 384 V N -0.231 119.643 119.914 -0.066 0.000 2.585 384 V HA 0.580 4.700 4.120 0.000 0.000 0.296 384 V C -1.124 174.968 176.094 -0.004 0.000 1.035 384 V CA -1.665 60.606 62.300 -0.048 0.000 1.084 384 V CB 0.492 32.266 31.823 -0.082 0.000 0.953 384 V HN 0.139 nan 8.190 nan 0.000 0.483 385 P HA 0.012 nan 4.420 nan 0.000 0.267 385 P C 0.440 177.808 177.300 0.113 0.000 1.201 385 P CA 0.047 63.186 63.100 0.065 0.000 0.775 385 P CB 0.234 31.963 31.700 0.047 0.000 0.854 386 F N 3.472 123.425 119.950 0.005 0.000 2.027 386 F HA -0.344 4.183 4.527 0.000 0.000 0.297 386 F C 2.543 178.372 175.800 0.050 0.000 1.129 386 F CA 2.949 60.963 58.000 0.023 0.000 1.195 386 F CB -1.139 37.867 39.000 0.010 0.000 0.960 386 F HN 0.237 nan 8.300 nan 0.000 0.485 387 R N 0.433 120.810 120.500 -0.205 0.000 2.083 387 R HA -0.196 4.144 4.340 0.000 0.000 0.237 387 R C 2.154 178.380 176.300 -0.124 0.000 1.137 387 R CA 2.107 58.034 56.100 -0.289 0.000 0.951 387 R CB -1.775 28.458 30.300 -0.112 0.000 0.851 387 R HN 0.706 nan 8.270 nan 0.000 0.434 388 Q N -0.329 119.442 119.800 -0.050 0.000 2.096 388 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 388 Q C 2.629 178.617 176.000 -0.021 0.000 0.982 388 Q CA 1.474 57.264 55.803 -0.023 0.000 0.850 388 Q CB -0.267 28.461 28.738 -0.016 0.000 0.901 388 Q HN 0.688 nan 8.270 nan 0.000 0.422 389 A N 0.417 123.221 122.820 -0.026 0.000 1.933 389 A HA -0.240 4.080 4.320 0.000 0.000 0.218 389 A C 1.754 179.336 177.584 -0.004 0.000 1.175 389 A CA 1.811 53.838 52.037 -0.016 0.000 0.628 389 A CB -0.677 18.327 19.000 0.006 0.000 0.814 389 A HN 0.469 nan 8.150 nan 0.000 0.444 390 H N -0.431 118.550 119.070 -0.148 0.000 2.299 390 H HA -0.077 4.479 4.556 0.000 0.000 0.302 390 H C 2.209 177.494 175.328 -0.071 0.000 1.078 390 H CA 2.372 58.328 56.048 -0.154 0.000 1.323 390 H CB -0.289 29.267 29.762 -0.344 0.000 1.381 390 H HN 0.349 nan 8.280 nan 0.000 0.498 391 T N 0.502 115.099 114.554 0.072 0.000 2.699 391 T HA -0.232 4.119 4.350 0.000 0.000 0.268 391 T C 2.158 176.865 174.700 0.012 0.000 1.036 391 T CA 1.348 63.478 62.100 0.050 0.000 1.147 391 T CB -0.726 68.166 68.868 0.041 0.000 0.862 391 T HN 0.568 nan 8.240 nan 0.000 0.446 392 A N 0.900 123.732 122.820 0.019 0.000 1.858 392 A HA -0.113 4.207 4.320 0.000 0.000 0.216 392 A C 2.585 180.232 177.584 0.105 0.000 1.190 392 A CA 2.194 54.272 52.037 0.068 0.000 0.617 392 A CB -1.209 17.824 19.000 0.054 0.000 0.827 392 A HN 0.455 nan 8.150 nan 0.000 0.443 393 S N -0.686 115.050 115.700 0.060 0.000 2.382 393 S HA -0.055 4.415 4.470 0.000 0.000 0.228 393 S C 1.987 176.585 174.600 -0.003 0.000 1.027 393 S CA 1.667 59.902 58.200 0.059 0.000 0.991 393 S CB -0.664 62.529 63.200 -0.013 0.000 0.823 393 S HN 0.737 nan 8.310 nan 0.000 0.469 394 G N 0.866 109.622 108.800 -0.072 0.000 2.432 394 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 394 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 394 G C 1.546 176.474 174.900 0.047 0.000 1.135 394 G CA 0.593 45.670 45.100 -0.038 0.000 0.767 394 G HN 0.534 nan 8.290 nan 0.000 0.550 395 K N 0.453 120.885 120.400 0.054 0.000 2.103 395 K HA 0.172 4.492 4.320 0.000 0.000 0.204 395 K C 2.940 179.585 176.600 0.075 0.000 1.052 395 K CA 0.757 57.084 56.287 0.066 0.000 0.945 395 K CB -0.128 32.401 32.500 0.049 0.000 0.722 395 K HN 0.243 nan 8.250 nan 0.000 0.443 396 A N 1.292 124.153 122.820 0.068 0.000 1.902 396 A HA -0.123 4.197 4.320 0.000 0.000 0.217 396 A C 2.387 179.986 177.584 0.024 0.000 1.181 396 A CA 1.384 53.436 52.037 0.026 0.000 0.623 396 A CB -0.681 18.323 19.000 0.006 0.000 0.818 396 A HN 0.050 nan 8.150 nan 0.000 0.443 397 V N -0.315 119.622 119.914 0.039 0.000 2.261 397 V HA -0.276 3.845 4.120 0.000 0.000 0.246 397 V C 2.572 178.691 176.094 0.041 0.000 1.047 397 V CA 2.230 64.545 62.300 0.025 0.000 1.015 397 V CB -1.030 30.803 31.823 0.016 0.000 0.642 397 V HN 0.765 nan 8.190 nan 0.000 0.446 398 H N 0.012 119.075 119.070 -0.013 0.000 2.319 398 H HA -0.154 4.403 4.556 0.000 0.000 0.299 398 H C 2.302 177.620 175.328 -0.016 0.000 1.092 398 H CA 2.375 58.417 56.048 -0.010 0.000 1.302 398 H CB -0.247 29.512 29.762 -0.004 0.000 1.373 398 H HN 0.369 nan 8.280 nan 0.000 0.497 399 L N 0.339 121.682 121.223 0.200 0.000 1.956 399 L HA -0.222 4.118 4.340 0.000 0.000 0.216 399 L C 2.776 179.673 176.870 0.045 0.000 1.073 399 L CA 1.902 56.808 54.840 0.110 0.000 0.762 399 L CB -0.794 41.288 42.059 0.037 0.000 0.889 399 L HN 0.326 nan 8.230 nan 0.000 0.433 400 A N -0.776 122.043 122.820 -0.002 0.000 1.997 400 A HA -0.330 3.990 4.320 0.000 0.000 0.221 400 A C 2.071 179.634 177.584 -0.036 0.000 1.172 400 A CA 2.220 54.233 52.037 -0.040 0.000 0.645 400 A CB -0.730 18.228 19.000 -0.071 0.000 0.813 400 A HN 0.681 nan 8.150 nan 0.000 0.454 401 E N -0.914 119.266 120.200 -0.034 0.000 2.051 401 E HA -0.163 4.187 4.350 0.000 0.000 0.192 401 E C 2.317 178.890 176.600 -0.045 0.000 0.991 401 E CA 1.849 58.210 56.400 -0.065 0.000 0.799 401 E CB -0.168 29.448 29.700 -0.140 0.000 0.748 401 E HN 0.842 nan 8.360 nan 0.000 0.449 402 T N -0.972 113.581 114.554 -0.002 0.000 2.788 402 T HA -0.113 4.237 4.350 0.000 0.000 0.268 402 T C 1.643 176.344 174.700 0.003 0.000 1.044 402 T CA 1.021 63.134 62.100 0.022 0.000 1.139 402 T CB -0.131 68.787 68.868 0.084 0.000 0.867 402 T HN -0.010 nan 8.240 nan 0.000 0.454 403 K N 0.802 121.198 120.400 -0.006 0.000 2.487 403 K HA 0.249 4.569 4.320 0.000 0.000 0.192 403 K C 1.512 178.095 176.600 -0.029 0.000 1.027 403 K CA 0.360 56.636 56.287 -0.019 0.000 1.054 403 K CB -0.262 32.221 32.500 -0.028 0.000 0.824 403 K HN 0.596 nan 8.250 nan 0.000 0.510 404 G N 2.607 111.389 108.800 -0.031 0.000 2.179 404 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 404 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 404 G C 0.180 175.054 174.900 -0.044 0.000 1.010 404 G CA 0.810 45.888 45.100 -0.036 0.000 0.736 404 G HN 0.474 nan 8.290 nan 0.000 0.513 405 I N -2.453 118.085 120.570 -0.054 0.000 2.910 405 I HA 0.863 5.033 4.170 0.000 0.000 0.310 405 I C 0.718 176.786 176.117 -0.080 0.000 1.043 405 I CA -0.674 60.585 61.300 -0.069 0.000 1.053 405 I CB 1.729 39.678 38.000 -0.084 0.000 1.242 405 I HN 0.153 nan 8.210 nan 0.000 0.452 406 T N -0.308 114.188 114.554 -0.096 0.000 2.828 406 T HA 0.399 4.749 4.350 0.000 0.000 0.290 406 T C 1.540 176.140 174.700 -0.167 0.000 1.019 406 T CA 0.024 62.061 62.100 -0.104 0.000 1.031 406 T CB 1.227 70.041 68.868 -0.091 0.000 1.001 406 T HN 0.756 nan 8.240 nan 0.000 0.531 407 I N 1.558 122.034 120.570 -0.157 0.000 2.248 407 I HA -0.179 3.991 4.170 0.000 0.000 0.248 407 I C 2.354 178.114 176.117 -0.596 0.000 1.107 407 I CA 2.345 63.514 61.300 -0.219 0.000 1.373 407 I CB -1.760 36.222 38.000 -0.029 0.000 1.055 407 I HN 0.969 nan 8.210 nan 0.000 0.418 408 N N -0.244 117.978 118.700 -0.796 0.000 2.521 408 N HA -0.114 4.626 4.740 0.000 0.000 0.188 408 N C 1.197 176.295 175.510 -0.688 0.000 1.146 408 N CA 0.809 53.068 53.050 -1.318 0.000 0.893 408 N CB -0.124 37.817 38.487 -0.909 0.000 0.975 408 N HN 0.598 nan 8.380 nan 0.000 0.451 409 K N 0.520 120.659 120.400 -0.433 0.000 2.354 409 K HA 0.266 4.587 4.320 0.000 0.000 0.194 409 K C 0.768 177.226 176.600 -0.236 0.000 1.045 409 K CA -0.272 55.852 56.287 -0.270 0.000 1.026 409 K CB 0.335 32.726 32.500 -0.182 0.000 0.866 409 K HN 0.201 nan 8.250 nan 0.000 0.530 410 L N 3.352 124.414 121.223 -0.268 0.000 2.578 410 L HA -0.065 4.275 4.340 0.000 0.000 0.279 410 L C 0.826 177.584 176.870 -0.187 0.000 1.227 410 L CA 0.007 54.723 54.840 -0.206 0.000 0.900 410 L CB -0.053 41.873 42.059 -0.222 0.000 1.144 410 L HN 0.119 nan 8.230 nan 0.000 0.496 411 S N 2.823 118.445 115.700 -0.130 0.000 2.592 411 S HA 0.109 4.579 4.470 0.000 0.000 0.271 411 S C 0.849 175.391 174.600 -0.097 0.000 1.326 411 S CA -0.872 57.268 58.200 -0.100 0.000 1.024 411 S CB 1.350 64.510 63.200 -0.067 0.000 0.921 411 S HN 0.574 nan 8.310 nan 0.000 0.527 412 L N 0.628 121.809 121.223 -0.069 0.000 2.189 412 L HA -0.060 4.281 4.340 0.000 0.000 0.214 412 L C 2.297 179.157 176.870 -0.016 0.000 1.097 412 L CA 2.155 56.969 54.840 -0.043 0.000 0.764 412 L CB -1.038 41.019 42.059 -0.003 0.000 0.900 412 L HN 0.954 nan 8.230 nan 0.000 0.436 413 E N -0.550 119.639 120.200 -0.017 0.000 2.112 413 E HA -0.153 4.197 4.350 0.000 0.000 0.190 413 E C 1.816 178.412 176.600 -0.008 0.000 0.979 413 E CA 1.189 57.589 56.400 0.000 0.000 0.814 413 E CB -0.201 29.497 29.700 -0.003 0.000 0.762 413 E HN 0.503 nan 8.360 nan 0.000 0.460 414 D N 0.180 120.557 120.400 -0.038 0.000 2.123 414 D HA -0.160 4.480 4.640 0.000 0.000 0.196 414 D C 2.040 178.309 176.300 -0.051 0.000 0.992 414 D CA 0.960 54.932 54.000 -0.046 0.000 0.833 414 D CB -0.155 40.600 40.800 -0.075 0.000 0.954 414 D HN 0.255 nan 8.370 nan 0.000 0.455 415 L N 0.615 121.772 121.223 -0.109 0.000 2.005 415 L HA -0.156 4.184 4.340 0.000 0.000 0.207 415 L C 2.490 179.445 176.870 0.142 0.000 1.072 415 L CA 1.192 55.917 54.840 -0.191 0.000 0.744 415 L CB -0.304 41.443 42.059 -0.521 0.000 0.895 415 L HN -0.047 nan 8.230 nan 0.000 0.433 416 K N 0.059 120.555 120.400 0.159 0.000 2.103 416 K HA -0.170 4.150 4.320 0.000 0.000 0.207 416 K C 2.222 178.908 176.600 0.144 0.000 1.048 416 K CA 1.718 58.128 56.287 0.205 0.000 0.930 416 K CB -0.220 32.358 32.500 0.130 0.000 0.716 416 K HN 0.403 nan 8.250 nan 0.000 0.444 417 S N 0.765 116.519 115.700 0.090 0.000 2.440 417 S HA -0.130 4.340 4.470 0.000 0.000 0.238 417 S C 1.837 176.483 174.600 0.077 0.000 1.010 417 S CA 0.997 59.234 58.200 0.062 0.000 0.972 417 S CB -0.404 62.815 63.200 0.032 0.000 0.774 417 S HN 0.239 nan 8.310 nan 0.000 0.501 418 I N 0.137 120.785 120.570 0.129 0.000 2.731 418 I HA 0.175 4.345 4.170 0.000 0.000 0.260 418 I C 1.012 177.225 176.117 0.160 0.000 1.138 418 I CA 0.451 61.839 61.300 0.148 0.000 1.461 418 I CB 0.339 38.460 38.000 0.201 0.000 1.128 418 I HN 0.361 nan 8.210 nan 0.000 0.438 419 S N 0.190 116.023 115.700 0.222 0.000 2.548 419 S HA 0.309 4.779 4.470 0.000 0.000 0.278 419 S C -2.326 172.331 174.600 0.095 0.000 1.150 419 S CA -0.986 57.264 58.200 0.083 0.000 0.907 419 S CB 1.771 64.907 63.200 -0.106 0.000 1.108 419 S HN -0.152 nan 8.310 nan 0.000 0.459 420 P HA 0.018 nan 4.420 nan 0.000 0.233 420 P C 0.732 178.043 177.300 0.018 0.000 1.167 420 P CA 0.669 63.796 63.100 0.045 0.000 0.770 420 P CB 0.206 31.919 31.700 0.021 0.000 0.837 421 Q N -0.880 118.868 119.800 -0.088 0.000 2.488 421 Q HA 0.054 4.394 4.340 0.000 0.000 0.211 421 Q C 0.174 176.159 176.000 -0.025 0.000 0.967 421 Q CA 0.544 56.269 55.803 -0.130 0.000 0.926 421 Q CB -0.824 27.761 28.738 -0.254 0.000 0.992 421 Q HN 0.238 nan 8.270 nan 0.000 0.506 422 F N 0.286 120.339 119.950 0.172 0.000 2.444 422 F HA 0.265 4.793 4.527 0.000 0.000 0.360 422 F C 0.493 176.382 175.800 0.150 0.000 1.106 422 F CA -0.372 57.757 58.000 0.215 0.000 1.170 422 F CB 0.816 39.878 39.000 0.102 0.000 1.113 422 F HN -0.309 nan 8.300 nan 0.000 0.521 423 S N 0.405 116.341 115.700 0.393 0.000 2.648 423 S HA 0.221 4.691 4.470 0.000 0.000 0.305 423 S C 0.909 175.618 174.600 0.183 0.000 1.094 423 S CA -0.453 57.885 58.200 0.231 0.000 0.983 423 S CB 1.719 65.032 63.200 0.189 0.000 1.101 423 S HN 0.668 nan 8.310 nan 0.000 0.514 424 S N 1.214 116.980 115.700 0.111 0.000 2.441 424 S HA -0.218 4.252 4.470 0.000 0.000 0.242 424 S C 1.211 175.851 174.600 0.068 0.000 1.018 424 S CA 1.739 59.981 58.200 0.069 0.000 0.988 424 S CB -0.672 62.558 63.200 0.049 0.000 0.778 424 S HN 0.864 nan 8.310 nan 0.000 0.498 425 D N 1.131 121.599 120.400 0.112 0.000 2.378 425 D HA 0.010 4.650 4.640 0.000 0.000 0.227 425 D C 1.593 177.944 176.300 0.085 0.000 1.012 425 D CA 0.378 54.448 54.000 0.117 0.000 0.905 425 D CB -0.448 40.448 40.800 0.159 0.000 0.895 425 D HN 0.410 nan 8.370 nan 0.000 0.532 426 V N 1.179 121.070 119.914 -0.037 0.000 3.141 426 V HA -0.189 3.931 4.120 0.000 0.000 0.265 426 V C 2.232 178.162 176.094 -0.274 0.000 1.126 426 V CA 1.856 63.867 62.300 -0.482 0.000 1.141 426 V CB -0.662 30.851 31.823 -0.518 0.000 0.743 426 V HN 0.403 nan 8.190 nan 0.000 0.492 427 S N -0.203 115.466 115.700 -0.052 0.000 2.402 427 S HA -0.204 4.266 4.470 0.000 0.000 0.229 427 S C 2.117 176.717 174.600 -0.001 0.000 1.021 427 S CA 1.518 59.760 58.200 0.071 0.000 0.974 427 S CB -0.674 62.558 63.200 0.053 0.000 0.800 427 S HN 0.835 nan 8.310 nan 0.000 0.484 428 Q N 1.058 120.825 119.800 -0.056 0.000 2.364 428 Q HA 0.107 4.448 4.340 0.000 0.000 0.209 428 Q C 2.287 178.191 176.000 -0.160 0.000 0.977 428 Q CA 1.554 57.319 55.803 -0.064 0.000 0.885 428 Q CB -1.414 27.313 28.738 -0.018 0.000 0.941 428 Q HN 0.621 nan 8.270 nan 0.000 0.464 429 V N -0.498 119.212 119.914 -0.340 0.000 2.453 429 V HA -0.056 4.064 4.120 0.000 0.000 0.247 429 V C 0.989 176.702 176.094 -0.635 0.000 1.048 429 V CA 0.776 62.746 62.300 -0.550 0.000 1.049 429 V CB -0.459 30.823 31.823 -0.902 0.000 0.672 429 V HN 0.753 nan 8.190 nan 0.000 0.457 430 F N 1.860 121.684 119.950 -0.210 0.000 2.669 430 F HA 0.361 4.888 4.527 0.000 0.000 0.353 430 F C 0.590 176.190 175.800 -0.334 0.000 1.192 430 F CA 0.066 57.893 58.000 -0.289 0.000 1.317 430 F CB -0.356 38.511 39.000 -0.223 0.000 1.652 430 F HN 0.111 nan 8.300 nan 0.000 0.608 431 N N 0.832 119.342 118.700 -0.317 0.000 2.503 431 N HA 0.115 4.855 4.740 0.000 0.000 0.287 431 N C -0.007 175.313 175.510 -0.316 0.000 1.096 431 N CA -0.411 52.484 53.050 -0.259 0.000 0.936 431 N CB 0.754 39.182 38.487 -0.099 0.000 1.570 431 N HN 0.159 nan 8.380 nan 0.000 0.504 432 F N 1.621 121.591 119.950 0.033 0.000 2.407 432 F HA -0.028 4.500 4.527 0.000 0.000 0.299 432 F C 2.205 178.025 175.800 0.034 0.000 1.097 432 F CA 0.490 58.508 58.000 0.030 0.000 1.422 432 F CB 0.314 39.324 39.000 0.018 0.000 1.067 432 F HN 0.313 nan 8.300 nan 0.000 0.539 433 V N 0.076 120.079 119.914 0.149 0.000 2.379 433 V HA -0.239 3.881 4.120 0.000 0.000 0.245 433 V C 1.987 178.126 176.094 0.074 0.000 1.044 433 V CA 1.644 64.010 62.300 0.109 0.000 1.036 433 V CB -0.562 31.308 31.823 0.079 0.000 0.664 433 V HN 0.298 nan 8.190 nan 0.000 0.453 434 N N -0.018 118.699 118.700 0.029 0.000 2.289 434 N HA -0.136 4.605 4.740 0.000 0.000 0.184 434 N C 2.097 177.615 175.510 0.015 0.000 1.016 434 N CA 1.604 54.656 53.050 0.003 0.000 0.872 434 N CB -0.406 38.058 38.487 -0.038 0.000 0.973 434 N HN 0.442 nan 8.380 nan 0.000 0.433 435 S N 0.545 116.267 115.700 0.036 0.000 2.343 435 S HA -0.104 4.366 4.470 0.000 0.000 0.219 435 S C 2.095 176.818 174.600 0.205 0.000 1.033 435 S CA 1.734 59.990 58.200 0.094 0.000 1.014 435 S CB -0.439 62.845 63.200 0.139 0.000 0.915 435 S HN 0.209 nan 8.310 nan 0.000 0.435 436 V N 0.041 120.089 119.914 0.223 0.000 2.759 436 V HA 0.067 4.187 4.120 0.000 0.000 0.256 436 V C 1.948 178.197 176.094 0.258 0.000 1.080 436 V CA 1.698 64.168 62.300 0.284 0.000 1.101 436 V CB -0.868 31.065 31.823 0.184 0.000 0.698 436 V HN 0.303 nan 8.190 nan 0.000 0.477 437 E N 0.731 121.013 120.200 0.136 0.000 2.478 437 E HA -0.104 4.246 4.350 0.000 0.000 0.198 437 E C 2.189 178.796 176.600 0.010 0.000 1.046 437 E CA 0.831 57.277 56.400 0.077 0.000 0.870 437 E CB -0.116 29.611 29.700 0.045 0.000 0.818 437 E HN 0.818 nan 8.360 nan 0.000 0.527 438 Q N -0.629 119.126 119.800 -0.076 0.000 2.230 438 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 438 Q C 0.226 175.999 176.000 -0.377 0.000 0.963 438 Q CA 0.693 56.325 55.803 -0.286 0.000 0.866 438 Q CB -0.087 28.336 28.738 -0.525 0.000 0.931 438 Q HN 0.353 nan 8.270 nan 0.000 0.452 439 Y N 1.080 121.394 120.300 0.023 0.000 2.830 439 Y HA 0.044 4.594 4.550 0.000 0.000 0.371 439 Y C 1.415 177.324 175.900 0.015 0.000 1.246 439 Y CA 0.162 58.274 58.100 0.020 0.000 1.890 439 Y CB -0.459 38.016 38.460 0.026 0.000 1.995 439 Y HN 0.117 nan 8.280 nan 0.000 0.430 440 T N -2.662 111.927 114.554 0.058 0.000 3.043 440 T HA 0.200 4.551 4.350 0.000 0.000 0.263 440 T C 1.217 175.944 174.700 0.044 0.000 1.094 440 T CA 0.185 62.313 62.100 0.046 0.000 1.127 440 T CB -0.074 68.802 68.868 0.013 0.000 0.905 440 T HN 0.423 nan 8.240 nan 0.000 0.490 441 A N 2.900 125.747 122.820 0.045 0.000 2.561 441 A HA 0.396 4.716 4.320 0.000 0.000 0.234 441 A C 0.652 178.264 177.584 0.046 0.000 1.055 441 A CA -0.507 51.553 52.037 0.038 0.000 0.756 441 A CB -0.268 18.757 19.000 0.042 0.000 0.986 441 A HN 0.433 nan 8.150 nan 0.000 0.505 442 L N 1.027 122.267 121.223 0.028 0.000 2.678 442 L HA 0.053 4.393 4.340 0.000 0.000 0.285 442 L C 1.486 178.370 176.870 0.024 0.000 1.233 442 L CA 2.208 57.061 54.840 0.022 0.000 0.920 442 L CB -0.824 41.242 42.059 0.011 0.000 1.176 442 L HN 1.650 nan 8.230 nan 0.000 0.495 443 A N 2.722 125.553 122.820 0.019 0.000 3.595 443 A HA -0.117 4.203 4.320 0.000 0.000 0.236 443 A C 0.992 178.587 177.584 0.018 0.000 1.044 443 A CA 0.658 52.701 52.037 0.009 0.000 1.645 443 A CB -2.046 nan 19.000 nan 0.000 0.926 443 A HN 0.944 nan 8.150 nan 0.000 0.816 444 G N -1.328 107.506 108.800 0.058 0.000 2.653 444 G HA2 0.415 4.376 3.960 0.000 0.000 0.265 444 G HA3 0.415 4.376 3.960 0.000 0.000 0.265 444 G C 0.802 175.742 174.900 0.067 0.000 1.237 444 G CA 0.959 46.114 45.100 0.092 0.000 0.946 444 G HN 0.940 nan 8.290 nan 0.000 0.522 445 T N -0.538 114.055 114.554 0.065 0.000 3.129 445 T HA 0.380 4.730 4.350 0.000 0.000 0.251 445 T C 1.318 176.085 174.700 0.112 0.000 1.117 445 T CA 0.658 62.790 62.100 0.053 0.000 1.034 445 T CB -0.803 68.056 68.868 -0.014 0.000 0.968 445 T HN 0.814 nan 8.240 nan 0.000 0.526 446 A N 1.041 123.953 122.820 0.154 0.000 2.466 446 A HA 0.289 4.609 4.320 0.000 0.000 0.238 446 A C 1.532 179.164 177.584 0.080 0.000 1.074 446 A CA -0.059 52.051 52.037 0.122 0.000 0.774 446 A CB 0.116 19.180 19.000 0.107 0.000 1.015 446 A HN 0.528 nan 8.150 nan 0.000 0.498 447 K N 0.949 121.391 120.400 0.069 0.000 2.113 447 K HA -0.204 4.116 4.320 0.000 0.000 0.208 447 K C 2.175 178.801 176.600 0.043 0.000 1.047 447 K CA 2.188 58.508 56.287 0.055 0.000 0.928 447 K CB -0.172 32.358 32.500 0.051 0.000 0.716 447 K HN 0.890 nan 8.250 nan 0.000 0.446 448 S N -0.513 115.211 115.700 0.040 0.000 2.368 448 S HA -0.146 4.325 4.470 0.000 0.000 0.224 448 S C 2.138 176.755 174.600 0.029 0.000 1.029 448 S CA 1.547 59.765 58.200 0.030 0.000 0.988 448 S CB -0.434 62.782 63.200 0.027 0.000 0.838 448 S HN 0.335 nan 8.310 nan 0.000 0.462 449 S N 0.761 116.482 115.700 0.036 0.000 2.383 449 S HA -0.027 4.443 4.470 0.000 0.000 0.227 449 S C 1.844 176.457 174.600 0.022 0.000 1.026 449 S CA 1.154 59.373 58.200 0.031 0.000 0.981 449 S CB -0.669 62.559 63.200 0.046 0.000 0.818 449 S HN 0.413 nan 8.310 nan 0.000 0.472 450 V N 1.387 121.317 119.914 0.026 0.000 2.407 450 V HA -0.123 3.997 4.120 0.000 0.000 0.248 450 V C 2.665 178.765 176.094 0.011 0.000 1.055 450 V CA 2.253 64.563 62.300 0.016 0.000 1.049 450 V CB -1.237 30.602 31.823 0.026 0.000 0.662 450 V HN 0.548 nan 8.190 nan 0.000 0.455 451 T N -0.682 113.882 114.554 0.017 0.000 2.777 451 T HA -0.180 4.170 4.350 0.000 0.000 0.266 451 T C 1.973 176.678 174.700 0.008 0.000 1.040 451 T CA 2.047 64.155 62.100 0.014 0.000 1.141 451 T CB -0.305 68.574 68.868 0.018 0.000 0.868 451 T HN 0.521 nan 8.240 nan 0.000 0.444 452 T N 2.202 116.761 114.554 0.009 0.000 2.746 452 T HA -0.106 4.244 4.350 0.000 0.000 0.267 452 T C 2.151 176.850 174.700 -0.002 0.000 1.039 452 T CA 1.129 63.231 62.100 0.005 0.000 1.142 452 T CB -0.245 68.627 68.868 0.007 0.000 0.866 452 T HN 0.483 nan 8.240 nan 0.000 0.444 453 Q N 0.183 119.980 119.800 -0.006 0.000 2.084 453 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 453 Q C 2.349 178.339 176.000 -0.018 0.000 0.978 453 Q CA 1.177 56.971 55.803 -0.016 0.000 0.844 453 Q CB -0.346 28.377 28.738 -0.025 0.000 0.898 453 Q HN 0.511 nan 8.270 nan 0.000 0.426 454 I N 0.807 121.369 120.570 -0.013 0.000 2.208 454 I HA -0.295 3.875 4.170 0.000 0.000 0.245 454 I C 2.019 178.131 176.117 -0.008 0.000 1.097 454 I CA 1.361 62.654 61.300 -0.012 0.000 1.363 454 I CB -0.194 37.804 38.000 -0.004 0.000 1.051 454 I HN 0.254 nan 8.210 nan 0.000 0.413 455 E N 0.266 120.463 120.200 -0.004 0.000 2.072 455 E HA -0.246 4.105 4.350 0.000 0.000 0.191 455 E C 2.242 178.839 176.600 -0.005 0.000 0.985 455 E CA 0.988 57.386 56.400 -0.002 0.000 0.801 455 E CB -0.057 29.643 29.700 0.000 0.000 0.750 455 E HN 0.520 nan 8.360 nan 0.000 0.452 456 Q N 0.340 120.135 119.800 -0.007 0.000 2.084 456 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 456 Q C 2.294 178.287 176.000 -0.012 0.000 0.978 456 Q CA 1.031 56.828 55.803 -0.009 0.000 0.844 456 Q CB -0.041 28.690 28.738 -0.011 0.000 0.898 456 Q HN 0.306 nan 8.270 nan 0.000 0.426 457 L N -0.134 121.080 121.223 -0.016 0.000 2.093 457 L HA -0.150 4.190 4.340 0.000 0.000 0.208 457 L C 2.456 179.319 176.870 -0.012 0.000 1.085 457 L CA 1.002 55.831 54.840 -0.017 0.000 0.755 457 L CB -0.259 41.785 42.059 -0.026 0.000 0.904 457 L HN 0.136 nan 8.230 nan 0.000 0.435 458 R N -0.274 120.221 120.500 -0.009 0.000 2.120 458 R HA -0.193 4.147 4.340 0.000 0.000 0.234 458 R C 2.223 178.520 176.300 -0.005 0.000 1.123 458 R CA 1.207 57.304 56.100 -0.005 0.000 0.975 458 R CB -0.081 30.217 30.300 -0.003 0.000 0.866 458 R HN 0.180 nan 8.270 nan 0.000 0.446 459 E N 0.922 121.119 120.200 -0.005 0.000 2.107 459 E HA -0.100 4.250 4.350 0.000 0.000 0.191 459 E C 1.769 178.366 176.600 -0.005 0.000 0.982 459 E CA 1.084 57.481 56.400 -0.004 0.000 0.809 459 E CB -0.123 29.575 29.700 -0.004 0.000 0.756 459 E HN 0.236 nan 8.360 nan 0.000 0.459 460 L N -0.329 120.891 121.223 -0.006 0.000 2.017 460 L HA -0.163 4.177 4.340 0.000 0.000 0.208 460 L C 2.670 179.537 176.870 -0.004 0.000 1.073 460 L CA 1.399 56.235 54.840 -0.005 0.000 0.745 460 L CB -0.438 41.617 42.059 -0.007 0.000 0.894 460 L HN 0.245 nan 8.230 nan 0.000 0.432 461 M N -0.435 119.163 119.600 -0.004 0.000 2.117 461 M HA -0.247 4.234 4.480 0.000 0.000 0.262 461 M C 2.385 178.682 176.300 -0.005 0.000 1.065 461 M CA 1.654 56.952 55.300 -0.003 0.000 1.114 461 M CB -0.419 32.180 32.600 -0.002 0.000 1.361 461 M HN 0.172 nan 8.290 nan 0.000 0.408 462 K N 1.111 121.508 120.400 -0.005 0.000 2.020 462 K HA -0.221 4.100 4.320 0.000 0.000 0.212 462 K C 1.807 178.402 176.600 -0.007 0.000 1.050 462 K CA 1.794 58.077 56.287 -0.006 0.000 0.929 462 K CB 0.002 32.499 32.500 -0.005 0.000 0.714 462 K HN 0.221 nan 8.250 nan 0.000 0.443 463 K N 0.300 120.696 120.400 -0.007 0.000 2.097 463 K HA -0.126 4.194 4.320 0.000 0.000 0.205 463 K C 2.317 178.912 176.600 -0.009 0.000 1.050 463 K CA 1.531 57.814 56.287 -0.008 0.000 0.938 463 K CB 0.013 32.509 32.500 -0.006 0.000 0.718 463 K HN 0.281 nan 8.250 nan 0.000 0.442 464 Q N 0.375 120.170 119.800 -0.009 0.000 2.230 464 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 464 Q C 1.829 177.819 176.000 -0.016 0.000 0.963 464 Q CA 1.100 56.897 55.803 -0.011 0.000 0.866 464 Q CB 0.128 28.862 28.738 -0.006 0.000 0.931 464 Q HN 0.187 nan 8.270 nan 0.000 0.452 465 K N 0.840 121.231 120.400 -0.015 0.000 2.076 465 K HA -0.090 4.230 4.320 0.000 0.000 0.204 465 K C 0.791 177.378 176.600 -0.021 0.000 1.051 465 K CA 0.766 57.042 56.287 -0.019 0.000 0.949 465 K CB 0.274 32.765 32.500 -0.016 0.000 0.726 465 K HN 0.279 nan 8.250 nan 0.000 0.443 466 E N 0.000 120.190 120.200 -0.017 0.000 2.725 466 E HA 0.000 4.350 4.350 0.000 0.000 0.291 466 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 466 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 466 E HN 0.000 nan 8.360 nan 0.000 0.440