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 2wn8_1_A DATA FIRST_RESID 25 DATA SEQUENCE EWERKEAERI EQKLERSEKE ALESYKKDSV EISKYSQTRN YFYDYQIEAN DATA SEQUENCE SREKEYKELR NAISKNKIDK PMYVYYFESP EKFAFNKVIR TENQNEISLE DATA SEQUENCE KFNEFKETIQ NKLFKQDGFK DISLYEPGKG DEKPTPLLMH LKLPRNTGML DATA SEQUENCE PYTXXXXVST LIEQGYSIKI DKIVRIVIDG KHYIKAEASV VSSLDFKDDV DATA SEQUENCE SKGDSWGKAN YNDWSNKLTP NELADVNDYM RGGYTAINNY LISNGPVNNP DATA SEQUENCE NPELDSKITN IENALKREPI PTNLTVYRRS GPQEFGLTLT SPEYDFNKLE DATA SEQUENCE NIDAFKSKWE GQALSYPNFI STSIGSVNMS AFAKRKIVLR ITIPKGSPGA DATA SEQUENCE YLSAIPGXXX EYEVLLNHGS KFKINKIDSY KDGTITKLIV DATLIP 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.625 176.600 0.041 0.000 1.382 25 E CA 0.000 56.409 56.400 0.015 0.000 0.976 25 E CB 0.000 29.739 29.700 0.065 0.000 0.812 26 W N 0.826 122.136 121.300 0.017 0.000 2.465 26 W HA 0.203 4.877 4.660 0.023 0.000 0.268 26 W C 1.507 178.042 176.519 0.027 0.000 1.242 26 W CA 1.730 59.088 57.345 0.021 0.000 1.248 26 W CB -0.877 28.597 29.460 0.024 0.000 1.118 26 W HN 0.539 nan 8.180 nan 0.000 0.587 27 E N 2.288 122.174 120.200 -0.523 0.000 2.107 27 E HA -0.185 4.179 4.350 0.023 0.000 0.191 27 E C 2.087 178.577 176.600 -0.184 0.000 0.982 27 E CA 1.589 57.707 56.400 -0.470 0.000 0.809 27 E CB -0.909 28.412 29.700 -0.631 0.000 0.756 27 E HN 0.408 nan 8.360 nan 0.000 0.459 28 R N -0.022 120.394 120.500 -0.140 0.000 2.081 28 R HA -0.122 4.232 4.340 0.023 0.000 0.235 28 R C 2.374 178.664 176.300 -0.016 0.000 1.131 28 R CA 1.576 57.634 56.100 -0.070 0.000 0.960 28 R CB 0.038 30.303 30.300 -0.058 0.000 0.856 28 R HN 0.194 nan 8.270 nan 0.000 0.436 29 K N 0.304 120.714 120.400 0.017 0.000 2.057 29 K HA -0.169 4.165 4.320 0.023 0.000 0.206 29 K C 1.933 178.569 176.600 0.059 0.000 1.050 29 K CA 1.310 57.627 56.287 0.049 0.000 0.935 29 K CB -0.192 32.355 32.500 0.080 0.000 0.715 29 K HN 0.169 nan 8.250 nan 0.000 0.439 30 E N 1.433 121.679 120.200 0.076 0.000 2.110 30 E HA -0.118 4.246 4.350 0.023 0.000 0.193 30 E C 1.774 178.405 176.600 0.052 0.000 0.988 30 E CA 1.478 57.932 56.400 0.090 0.000 0.804 30 E CB -0.198 29.588 29.700 0.143 0.000 0.745 30 E HN 0.229 nan 8.360 nan 0.000 0.458 31 A N 0.717 123.550 122.820 0.021 0.000 1.902 31 A HA -0.229 4.105 4.320 0.023 0.000 0.217 31 A C 2.236 179.844 177.584 0.040 0.000 1.181 31 A CA 1.782 53.834 52.037 0.025 0.000 0.623 31 A CB -0.769 18.229 19.000 -0.003 0.000 0.818 31 A HN 0.460 nan 8.150 nan 0.000 0.443 32 E N -0.409 119.812 120.200 0.034 0.000 2.085 32 E HA -0.260 4.104 4.350 0.023 0.000 0.194 32 E C 2.290 178.911 176.600 0.036 0.000 0.994 32 E CA 1.373 57.795 56.400 0.035 0.000 0.801 32 E CB -0.151 29.567 29.700 0.031 0.000 0.743 32 E HN 0.586 nan 8.360 nan 0.000 0.453 33 R N 0.219 120.743 120.500 0.040 0.000 2.075 33 R HA -0.125 4.229 4.340 0.023 0.000 0.232 33 R C 2.268 178.589 176.300 0.034 0.000 1.126 33 R CA 1.290 57.413 56.100 0.039 0.000 0.963 33 R CB -0.113 30.217 30.300 0.049 0.000 0.858 33 R HN 0.252 nan 8.270 nan 0.000 0.435 34 I N 1.246 121.838 120.570 0.038 0.000 2.286 34 I HA -0.244 3.940 4.170 0.023 0.000 0.248 34 I C 2.308 178.438 176.117 0.022 0.000 1.115 34 I CA 1.422 62.741 61.300 0.032 0.000 1.392 34 I CB -1.203 36.819 38.000 0.038 0.000 1.065 34 I HN 0.375 nan 8.210 nan 0.000 0.418 35 E N 0.659 120.875 120.200 0.027 0.000 2.153 35 E HA -0.231 4.133 4.350 0.023 0.000 0.194 35 E C 1.995 178.600 176.600 0.009 0.000 0.988 35 E CA 0.951 57.361 56.400 0.017 0.000 0.811 35 E CB 0.153 29.869 29.700 0.027 0.000 0.746 35 E HN 0.395 nan 8.360 nan 0.000 0.466 36 Q N 0.364 120.172 119.800 0.014 0.000 2.364 36 Q HA -0.106 4.248 4.340 0.023 0.000 0.207 36 Q C 1.671 177.675 176.000 0.007 0.000 0.970 36 Q CA 0.861 56.670 55.803 0.011 0.000 0.888 36 Q CB 0.030 28.777 28.738 0.015 0.000 0.951 36 Q HN 0.336 nan 8.270 nan 0.000 0.469 37 K N 0.051 120.455 120.400 0.007 0.000 2.211 37 K HA 0.010 4.344 4.320 0.023 0.000 0.203 37 K C 0.711 177.308 176.600 -0.005 0.000 1.050 37 K CA 0.347 56.636 56.287 0.003 0.000 0.945 37 K CB 0.069 32.572 32.500 0.004 0.000 0.732 37 K HN 0.154 nan 8.250 nan 0.000 0.451 38 L N 1.814 123.031 121.223 -0.010 0.000 2.395 38 L HA 0.121 4.475 4.340 0.023 0.000 0.269 38 L C 0.411 177.271 176.870 -0.016 0.000 1.133 38 L CA -0.473 54.355 54.840 -0.020 0.000 0.812 38 L CB 0.668 42.708 42.059 -0.031 0.000 1.125 38 L HN 0.102 nan 8.230 nan 0.000 0.452 39 E N 1.214 121.402 120.200 -0.020 0.000 2.422 39 E HA 0.009 4.373 4.350 0.023 0.000 0.260 39 E C 0.727 177.316 176.600 -0.018 0.000 1.108 39 E CA -0.173 56.218 56.400 -0.016 0.000 0.943 39 E CB 0.757 30.447 29.700 -0.017 0.000 0.961 39 E HN 0.442 nan 8.360 nan 0.000 0.443 40 R N 0.766 121.258 120.500 -0.013 0.000 2.120 40 R HA -0.138 4.216 4.340 0.023 0.000 0.234 40 R C 2.431 178.722 176.300 -0.016 0.000 1.123 40 R CA 1.554 57.647 56.100 -0.012 0.000 0.975 40 R CB -0.265 30.030 30.300 -0.007 0.000 0.866 40 R HN 0.571 nan 8.270 nan 0.000 0.446 41 S N 0.887 116.577 115.700 -0.017 0.000 2.399 41 S HA -0.146 4.338 4.470 0.023 0.000 0.231 41 S C 1.699 176.280 174.600 -0.032 0.000 1.022 41 S CA 1.058 59.246 58.200 -0.020 0.000 0.983 41 S CB -0.089 63.101 63.200 -0.016 0.000 0.803 41 S HN 0.369 nan 8.310 nan 0.000 0.480 42 E N 1.455 121.631 120.200 -0.040 0.000 2.112 42 E HA -0.005 4.359 4.350 0.023 0.000 0.190 42 E C 2.198 178.759 176.600 -0.065 0.000 0.979 42 E CA 0.835 57.198 56.400 -0.061 0.000 0.814 42 E CB -0.095 29.567 29.700 -0.063 0.000 0.762 42 E HN 0.552 nan 8.360 nan 0.000 0.460 43 K N 0.991 121.365 120.400 -0.044 0.000 2.063 43 K HA -0.225 4.109 4.320 0.023 0.000 0.208 43 K C 2.201 178.780 176.600 -0.034 0.000 1.048 43 K CA 1.342 57.608 56.287 -0.035 0.000 0.928 43 K CB -0.078 32.411 32.500 -0.018 0.000 0.713 43 K HN 0.133 nan 8.250 nan 0.000 0.442 44 E N 0.707 120.889 120.200 -0.029 0.000 2.077 44 E HA -0.204 4.160 4.350 0.023 0.000 0.193 44 E C 1.936 178.518 176.600 -0.031 0.000 0.989 44 E CA 1.101 57.487 56.400 -0.023 0.000 0.800 44 E CB -0.028 29.661 29.700 -0.018 0.000 0.746 44 E HN 0.327 nan 8.360 nan 0.000 0.452 45 A N 1.380 124.172 122.820 -0.047 0.000 1.930 45 A HA -0.125 4.209 4.320 0.023 0.000 0.217 45 A C 2.224 179.759 177.584 -0.081 0.000 1.175 45 A CA 0.838 52.838 52.037 -0.061 0.000 0.627 45 A CB -0.607 18.340 19.000 -0.087 0.000 0.815 45 A HN 0.413 nan 8.150 nan 0.000 0.443 46 L N -0.560 120.599 121.223 -0.107 0.000 2.046 46 L HA -0.150 4.204 4.340 0.023 0.000 0.208 46 L C 2.466 179.309 176.870 -0.044 0.000 1.077 46 L CA 1.600 56.361 54.840 -0.131 0.000 0.747 46 L CB -0.425 41.553 42.059 -0.134 0.000 0.896 46 L HN 0.411 nan 8.230 nan 0.000 0.432 47 E N -0.286 119.901 120.200 -0.022 0.000 2.110 47 E HA -0.169 4.195 4.350 0.023 0.000 0.193 47 E C 2.238 178.839 176.600 0.002 0.000 0.988 47 E CA 1.304 57.705 56.400 0.001 0.000 0.804 47 E CB -0.122 29.578 29.700 0.000 0.000 0.745 47 E HN 0.430 nan 8.360 nan 0.000 0.458 48 S N 0.451 116.149 115.700 -0.003 0.000 2.368 48 S HA -0.157 4.327 4.470 0.023 0.000 0.225 48 S C 1.804 176.400 174.600 -0.006 0.000 1.030 48 S CA 0.909 59.106 58.200 -0.004 0.000 0.999 48 S CB -0.391 62.808 63.200 -0.002 0.000 0.844 48 S HN 0.349 nan 8.310 nan 0.000 0.459 49 Y N 2.427 122.646 120.300 -0.136 0.000 2.181 49 Y HA -0.130 4.434 4.550 0.023 0.000 0.288 49 Y C 2.034 177.851 175.900 -0.138 0.000 1.146 49 Y CA 1.489 59.480 58.100 -0.183 0.000 1.164 49 Y CB -0.189 38.066 38.460 -0.341 0.000 0.982 49 Y HN 0.108 nan 8.280 nan 0.000 0.515 50 K N 0.116 120.502 120.400 -0.025 0.000 2.103 50 K HA -0.202 4.132 4.320 0.023 0.000 0.207 50 K C 2.019 178.595 176.600 -0.040 0.000 1.048 50 K CA 1.950 58.247 56.287 0.017 0.000 0.930 50 K CB -0.129 32.427 32.500 0.093 0.000 0.716 50 K HN 0.338 nan 8.250 nan 0.000 0.444 51 K N 0.034 120.403 120.400 -0.052 0.000 2.062 51 K HA -0.070 4.264 4.320 0.023 0.000 0.205 51 K C 0.240 176.792 176.600 -0.080 0.000 1.051 51 K CA 0.906 57.165 56.287 -0.048 0.000 0.941 51 K CB 0.129 32.611 32.500 -0.031 0.000 0.719 51 K HN 0.020 nan 8.250 nan 0.000 0.440 52 D N -0.760 119.564 120.400 -0.127 0.000 2.616 52 D HA 0.070 4.724 4.640 0.023 0.000 0.238 52 D C -0.053 176.098 176.300 -0.249 0.000 1.354 52 D CA -0.286 53.630 54.000 -0.141 0.000 0.970 52 D CB 1.442 42.199 40.800 -0.072 0.000 1.369 52 D HN -0.012 nan 8.370 nan 0.000 0.585 53 S N 1.341 116.822 115.700 -0.365 0.000 2.502 53 S HA 0.033 4.518 4.470 0.023 0.000 0.215 53 S C 1.712 176.222 174.600 -0.150 0.000 1.009 53 S CA 0.255 58.105 58.200 -0.584 0.000 0.908 53 S CB 0.141 62.755 63.200 -0.976 0.000 0.801 53 S HN 0.242 nan 8.310 nan 0.000 0.505 54 V N 2.425 122.297 119.914 -0.070 0.000 2.270 54 V HA -0.089 4.045 4.120 0.023 0.000 0.245 54 V C 2.858 178.994 176.094 0.070 0.000 1.043 54 V CA 1.961 64.272 62.300 0.019 0.000 1.014 54 V CB -0.570 31.261 31.823 0.012 0.000 0.645 54 V HN 0.431 nan 8.190 nan 0.000 0.447 55 E N -0.474 119.760 120.200 0.058 0.000 2.112 55 E HA -0.094 4.270 4.350 0.023 0.000 0.190 55 E C 2.046 178.744 176.600 0.163 0.000 0.979 55 E CA 0.840 57.293 56.400 0.089 0.000 0.814 55 E CB -0.287 29.441 29.700 0.046 0.000 0.762 55 E HN 0.542 nan 8.360 nan 0.000 0.460 56 I N 1.076 121.758 120.570 0.187 0.000 2.252 56 I HA -0.202 3.982 4.170 0.023 0.000 0.245 56 I C 1.979 178.386 176.117 0.483 0.000 1.102 56 I CA 1.150 62.655 61.300 0.342 0.000 1.385 56 I CB -0.101 38.099 38.000 0.333 0.000 1.064 56 I HN -0.132 nan 8.210 nan 0.000 0.414 57 S N 0.504 116.455 115.700 0.418 0.000 2.368 57 S HA -0.214 4.270 4.470 0.023 0.000 0.224 57 S C 2.015 176.734 174.600 0.198 0.000 1.029 57 S CA 1.400 59.838 58.200 0.396 0.000 0.988 57 S CB -0.414 62.989 63.200 0.339 0.000 0.838 57 S HN 0.455 nan 8.310 nan 0.000 0.462 58 K N 0.364 120.867 120.400 0.172 0.000 2.032 58 K HA -0.222 4.112 4.320 0.023 0.000 0.209 58 K C 2.101 178.773 176.600 0.119 0.000 1.048 58 K CA 1.631 57.992 56.287 0.122 0.000 0.927 58 K CB -0.407 32.168 32.500 0.124 0.000 0.712 58 K HN 0.412 nan 8.250 nan 0.000 0.441 59 Y N 1.763 122.098 120.300 0.058 0.000 2.207 59 Y HA -0.229 4.335 4.550 0.024 0.000 0.287 59 Y C 2.376 178.229 175.900 -0.078 0.000 1.156 59 Y CA 2.117 60.230 58.100 0.021 0.000 1.182 59 Y CB -0.488 37.995 38.460 0.039 0.000 0.979 59 Y HN 0.276 nan 8.280 nan 0.000 0.521 60 S N -0.714 114.881 115.700 -0.176 0.000 2.474 60 S HA -0.176 4.308 4.470 0.023 0.000 0.235 60 S C 1.664 175.975 174.600 -0.482 0.000 0.997 60 S CA 1.112 59.016 58.200 -0.494 0.000 0.949 60 S CB -0.413 62.435 63.200 -0.587 0.000 0.766 60 S HN 0.696 nan 8.310 nan 0.000 0.517 61 Q N 0.980 120.604 119.800 -0.293 0.000 2.137 61 Q HA 0.004 4.358 4.340 0.023 0.000 0.198 61 Q C 1.643 177.509 176.000 -0.225 0.000 0.960 61 Q CA 1.581 57.250 55.803 -0.224 0.000 0.847 61 Q CB -0.036 28.635 28.738 -0.112 0.000 0.915 61 Q HN 0.877 nan 8.270 nan 0.000 0.448 62 T N -2.800 111.616 114.554 -0.229 0.000 3.091 62 T HA 0.177 4.541 4.350 0.023 0.000 0.277 62 T C 1.220 175.788 174.700 -0.221 0.000 0.996 62 T CA -0.439 61.560 62.100 -0.168 0.000 0.897 62 T CB 0.142 68.901 68.868 -0.182 0.000 1.109 62 T HN 0.233 nan 8.240 nan 0.000 0.534 63 R N 2.910 123.136 120.500 -0.456 0.000 2.139 63 R HA -0.115 4.239 4.340 0.023 0.000 0.243 63 R C 1.781 177.909 176.300 -0.287 0.000 1.145 63 R CA 1.939 57.736 56.100 -0.505 0.000 0.976 63 R CB -0.921 28.613 30.300 -1.277 0.000 0.866 63 R HN 0.525 nan 8.270 nan 0.000 0.449 64 N N -0.187 118.166 118.700 -0.578 0.000 2.398 64 N HA -0.112 4.642 4.740 0.023 0.000 0.188 64 N C 0.246 175.272 175.510 -0.805 0.000 1.122 64 N CA 0.455 53.111 53.050 -0.657 0.000 0.866 64 N CB 0.013 38.052 38.487 -0.747 0.000 0.970 64 N HN 0.370 nan 8.380 nan 0.000 0.462 65 Y N -0.020 119.926 120.300 -0.589 0.000 2.466 65 Y HA 0.337 4.901 4.550 0.023 0.000 0.272 65 Y C 0.419 175.916 175.900 -0.672 0.000 1.169 65 Y CA -0.474 57.197 58.100 -0.715 0.000 1.285 65 Y CB -0.120 37.729 38.460 -1.019 0.000 1.078 65 Y HN -0.153 nan 8.280 nan 0.000 0.523 66 F N -1.763 118.093 119.950 -0.156 0.000 2.375 66 F HA 0.326 4.867 4.527 0.024 0.000 0.317 66 F C 0.279 175.931 175.800 -0.246 0.000 1.124 66 F CA -1.614 56.297 58.000 -0.149 0.000 1.050 66 F CB 0.004 38.970 39.000 -0.056 0.000 1.314 66 F HN -0.243 nan 8.300 nan 0.000 0.511 67 Y N 1.259 121.540 120.300 -0.032 0.000 2.511 67 Y HA -0.020 4.544 4.550 0.024 0.000 0.347 67 Y C 1.698 177.415 175.900 -0.306 0.000 1.257 67 Y CA -0.162 57.758 58.100 -0.301 0.000 1.469 67 Y CB 0.204 38.140 38.460 -0.874 0.000 1.353 67 Y HN 0.557 nan 8.280 nan 0.000 0.617 68 D N 0.512 120.889 120.400 -0.038 0.000 2.144 68 D HA -0.279 4.375 4.640 0.023 0.000 0.199 68 D C 1.449 177.769 176.300 0.034 0.000 0.984 68 D CA 1.946 55.952 54.000 0.010 0.000 0.834 68 D CB -0.968 39.879 40.800 0.078 0.000 0.955 68 D HN 0.758 nan 8.370 nan 0.000 0.465 69 Y N -0.392 119.994 120.300 0.143 0.000 2.395 69 Y HA 0.156 4.720 4.550 0.024 0.000 0.293 69 Y C 2.462 178.418 175.900 0.095 0.000 1.123 69 Y CA 0.575 58.728 58.100 0.089 0.000 1.227 69 Y CB -0.923 37.565 38.460 0.046 0.000 1.012 69 Y HN 0.050 nan 8.280 nan 0.000 0.552 70 Q N 1.041 120.731 119.800 -0.183 0.000 2.123 70 Q HA -0.077 4.277 4.340 0.023 0.000 0.199 70 Q C 2.032 178.037 176.000 0.009 0.000 0.966 70 Q CA 1.806 57.600 55.803 -0.016 0.000 0.845 70 Q CB -0.136 28.597 28.738 -0.009 0.000 0.907 70 Q HN 0.672 nan 8.270 nan 0.000 0.439 71 I N 0.752 121.338 120.570 0.027 0.000 2.142 71 I HA -0.281 3.904 4.170 0.023 0.000 0.240 71 I C 2.504 178.668 176.117 0.079 0.000 1.078 71 I CA 1.604 62.942 61.300 0.063 0.000 1.343 71 I CB -0.426 37.598 38.000 0.041 0.000 1.046 71 I HN 0.375 nan 8.210 nan 0.000 0.405 72 E N 1.390 121.638 120.200 0.080 0.000 2.118 72 E HA -0.257 4.107 4.350 0.023 0.000 0.195 72 E C 2.155 178.797 176.600 0.070 0.000 0.992 72 E CA 1.415 57.866 56.400 0.085 0.000 0.804 72 E CB -0.013 29.748 29.700 0.101 0.000 0.741 72 E HN 0.509 nan 8.360 nan 0.000 0.458 73 A N 1.094 123.957 122.820 0.072 0.000 2.016 73 A HA -0.070 4.264 4.320 0.023 0.000 0.217 73 A C 1.271 178.854 177.584 -0.002 0.000 1.162 73 A CA 0.092 52.157 52.037 0.047 0.000 0.662 73 A CB -0.364 18.680 19.000 0.074 0.000 0.812 73 A HN 0.249 nan 8.150 nan 0.000 0.450 74 N N 1.035 119.721 118.700 -0.024 0.000 2.412 74 N HA -0.039 4.715 4.740 0.023 0.000 0.258 74 N C 1.381 176.805 175.510 -0.142 0.000 1.236 74 N CA 0.766 53.748 53.050 -0.112 0.000 0.882 74 N CB 0.786 39.183 38.487 -0.150 0.000 1.066 74 N HN 0.395 nan 8.380 nan 0.000 0.465 75 S N 4.156 119.760 115.700 -0.159 0.000 2.440 75 S HA -0.094 4.390 4.470 0.023 0.000 0.238 75 S C 1.293 175.793 174.600 -0.167 0.000 1.010 75 S CA 0.811 58.933 58.200 -0.130 0.000 0.972 75 S CB 0.046 63.183 63.200 -0.106 0.000 0.774 75 S HN 0.656 nan 8.310 nan 0.000 0.501 76 R N 0.229 120.529 120.500 -0.333 0.000 2.334 76 R HA 0.258 4.612 4.340 0.023 0.000 0.216 76 R C 1.852 178.022 176.300 -0.216 0.000 0.905 76 R CA 0.517 56.397 56.100 -0.366 0.000 1.064 76 R CB -0.079 29.813 30.300 -0.680 0.000 1.046 76 R HN 0.418 nan 8.270 nan 0.000 0.508 77 E N 2.082 122.204 120.200 -0.130 0.000 2.072 77 E HA -0.132 4.232 4.350 0.023 0.000 0.191 77 E C 1.524 178.246 176.600 0.203 0.000 0.985 77 E CA 1.505 58.003 56.400 0.163 0.000 0.801 77 E CB 0.147 29.935 29.700 0.147 0.000 0.750 77 E HN 0.062 nan 8.360 nan 0.000 0.452 78 K N 0.125 120.583 120.400 0.097 0.000 2.057 78 K HA -0.187 4.147 4.320 0.023 0.000 0.207 78 K C 2.233 178.882 176.600 0.081 0.000 1.049 78 K CA 1.468 57.802 56.287 0.079 0.000 0.931 78 K CB -0.144 32.377 32.500 0.036 0.000 0.714 78 K HN 0.239 nan 8.250 nan 0.000 0.440 79 E N -0.033 120.216 120.200 0.081 0.000 2.077 79 E HA -0.249 4.115 4.350 0.023 0.000 0.193 79 E C 1.953 178.641 176.600 0.148 0.000 0.989 79 E CA 1.232 57.679 56.400 0.078 0.000 0.800 79 E CB -0.165 29.576 29.700 0.069 0.000 0.746 79 E HN 0.323 nan 8.360 nan 0.000 0.452 80 Y N 1.525 121.945 120.300 0.200 0.000 2.097 80 Y HA -0.225 4.339 4.550 0.023 0.000 0.282 80 Y C 1.993 178.040 175.900 0.246 0.000 1.152 80 Y CA 2.086 60.396 58.100 0.350 0.000 1.136 80 Y CB -0.091 38.610 38.460 0.401 0.000 0.975 80 Y HN -0.104 nan 8.280 nan 0.000 0.498 81 K N -0.145 120.259 120.400 0.007 0.000 2.057 81 K HA -0.175 4.159 4.320 0.023 0.000 0.207 81 K C 1.958 178.472 176.600 -0.143 0.000 1.049 81 K CA 1.625 57.841 56.287 -0.118 0.000 0.931 81 K CB -0.161 32.373 32.500 0.058 0.000 0.714 81 K HN 0.394 nan 8.250 nan 0.000 0.440 82 E N 0.823 120.976 120.200 -0.078 0.000 2.072 82 E HA -0.157 4.207 4.350 0.023 0.000 0.191 82 E C 2.065 178.582 176.600 -0.139 0.000 0.985 82 E CA 0.747 57.096 56.400 -0.085 0.000 0.801 82 E CB -0.158 29.509 29.700 -0.056 0.000 0.750 82 E HN 0.112 nan 8.360 nan 0.000 0.452 83 L N 1.565 122.676 121.223 -0.185 0.000 2.056 83 L HA -0.115 4.239 4.340 0.023 0.000 0.207 83 L C 2.523 179.248 176.870 -0.242 0.000 1.078 83 L CA 1.489 56.143 54.840 -0.310 0.000 0.749 83 L CB -0.628 41.108 42.059 -0.538 0.000 0.901 83 L HN 0.033 nan 8.230 nan 0.000 0.433 84 R N -0.526 119.852 120.500 -0.203 0.000 2.091 84 R HA -0.193 4.161 4.340 0.023 0.000 0.238 84 R C 1.876 178.100 176.300 -0.128 0.000 1.136 84 R CA 1.837 57.833 56.100 -0.174 0.000 0.959 84 R CB -0.231 29.802 30.300 -0.444 0.000 0.856 84 R HN 0.418 nan 8.270 nan 0.000 0.437 85 N N 0.854 119.475 118.700 -0.131 0.000 2.142 85 N HA -0.109 4.645 4.740 0.023 0.000 0.186 85 N C 1.705 177.166 175.510 -0.082 0.000 1.023 85 N CA 1.516 54.514 53.050 -0.088 0.000 0.852 85 N CB -0.562 37.881 38.487 -0.073 0.000 0.998 85 N HN 0.334 nan 8.380 nan 0.000 0.424 86 A N 1.437 124.193 122.820 -0.107 0.000 1.873 86 A HA -0.146 4.188 4.320 0.023 0.000 0.218 86 A C 2.323 179.850 177.584 -0.095 0.000 1.193 86 A CA 1.288 53.260 52.037 -0.108 0.000 0.629 86 A CB -0.925 17.982 19.000 -0.156 0.000 0.826 86 A HN 0.243 nan 8.150 nan 0.000 0.447 87 I N 0.087 120.592 120.570 -0.108 0.000 2.208 87 I HA -0.248 3.936 4.170 0.023 0.000 0.245 87 I C 2.422 178.514 176.117 -0.041 0.000 1.097 87 I CA 1.620 62.875 61.300 -0.074 0.000 1.363 87 I CB -0.241 37.726 38.000 -0.056 0.000 1.051 87 I HN 0.225 nan 8.210 nan 0.000 0.413 88 S N 0.344 116.020 115.700 -0.041 0.000 2.507 88 S HA -0.075 4.409 4.470 0.023 0.000 0.235 88 S C 1.695 176.281 174.600 -0.023 0.000 0.988 88 S CA 0.753 58.936 58.200 -0.028 0.000 0.944 88 S CB -0.150 63.032 63.200 -0.030 0.000 0.762 88 S HN 0.344 nan 8.310 nan 0.000 0.526 89 K N 1.371 121.754 120.400 -0.028 0.000 2.432 89 K HA 0.133 4.467 4.320 0.023 0.000 0.196 89 K C 0.301 176.894 176.600 -0.011 0.000 1.038 89 K CA 0.353 56.628 56.287 -0.020 0.000 0.986 89 K CB -0.177 32.309 32.500 -0.024 0.000 0.782 89 K HN 0.184 nan 8.250 nan 0.000 0.485 90 N N 1.427 120.120 118.700 -0.011 0.000 2.791 90 N HA 0.082 4.836 4.740 0.023 0.000 0.265 90 N C -1.483 174.027 175.510 0.001 0.000 1.580 90 N CA -0.166 52.883 53.050 -0.001 0.000 0.809 90 N CB 0.424 38.913 38.487 0.003 0.000 1.178 90 N HN -0.142 nan 8.380 nan 0.000 0.499 91 K N 1.589 121.988 120.400 -0.001 0.000 2.201 91 K HA 0.397 4.731 4.320 0.023 0.000 0.278 91 K C 0.215 176.815 176.600 -0.001 0.000 1.027 91 K CA -0.730 55.556 56.287 -0.003 0.000 0.909 91 K CB 1.456 33.953 32.500 -0.006 0.000 1.062 91 K HN 0.442 nan 8.250 nan 0.000 0.465 92 I N -0.743 119.825 120.570 -0.004 0.000 2.529 92 I HA 0.084 4.268 4.170 0.023 0.000 0.284 92 I C 0.460 176.572 176.117 -0.009 0.000 1.082 92 I CA -0.152 61.145 61.300 -0.004 0.000 1.406 92 I CB 0.915 38.909 38.000 -0.010 0.000 1.405 92 I HN 0.605 nan 8.210 nan 0.000 0.548 93 D N 4.055 124.453 120.400 -0.003 0.000 2.363 93 D HA 0.002 4.656 4.640 0.023 0.000 0.226 93 D C 0.165 176.459 176.300 -0.009 0.000 1.020 93 D CA 0.609 54.606 54.000 -0.005 0.000 0.892 93 D CB 0.342 41.144 40.800 0.002 0.000 0.900 93 D HN 0.721 nan 8.370 nan 0.000 0.531 94 K N -1.274 119.118 120.400 -0.012 0.000 2.555 94 K HA 0.484 4.818 4.320 0.023 0.000 0.279 94 K C -3.157 173.421 176.600 -0.038 0.000 0.986 94 K CA -1.962 54.315 56.287 -0.017 0.000 0.880 94 K CB 1.298 33.800 32.500 0.003 0.000 1.474 94 K HN -0.363 nan 8.250 nan 0.000 0.433 95 P HA 0.058 nan 4.420 nan 0.000 0.266 95 P C -1.064 176.164 177.300 -0.120 0.000 1.195 95 P CA 0.025 63.046 63.100 -0.131 0.000 0.768 95 P CB 0.388 31.993 31.700 -0.160 0.000 0.838 96 M N 3.025 122.506 119.600 -0.197 0.000 2.457 96 M HA 0.412 4.906 4.480 0.023 0.000 0.300 96 M C -1.511 174.632 176.300 -0.261 0.000 1.141 96 M CA -0.545 54.688 55.300 -0.111 0.000 0.901 96 M CB 1.609 34.188 32.600 -0.037 0.000 1.687 96 M HN 0.197 nan 8.290 nan 0.000 0.449 97 Y N 3.206 123.424 120.300 -0.137 0.000 2.320 97 Y HA 0.608 5.172 4.550 0.023 0.000 0.334 97 Y C -0.058 175.734 175.900 -0.180 0.000 1.055 97 Y CA -0.715 57.224 58.100 -0.269 0.000 1.143 97 Y CB 1.148 39.370 38.460 -0.396 0.000 1.193 97 Y HN 0.476 nan 8.280 nan 0.000 0.477 98 V N 0.358 120.221 119.914 -0.085 0.000 2.914 98 V HA 0.615 4.749 4.120 0.023 0.000 0.314 98 V C -1.598 174.497 176.094 0.001 0.000 1.084 98 V CA -1.376 60.953 62.300 0.048 0.000 0.963 98 V CB 1.839 33.738 31.823 0.126 0.000 1.025 98 V HN 0.596 nan 8.190 nan 0.000 0.432 99 Y N 3.660 124.075 120.300 0.193 0.000 2.352 99 Y HA 0.834 5.398 4.550 0.022 0.000 0.339 99 Y C -0.280 175.715 175.900 0.158 0.000 0.992 99 Y CA -0.353 57.802 58.100 0.091 0.000 1.100 99 Y CB 1.966 40.434 38.460 0.012 0.000 1.192 99 Y HN 0.906 nan 8.280 nan 0.000 0.458 100 Y N -0.208 120.130 120.300 0.064 0.000 2.592 100 Y HA 0.658 5.223 4.550 0.025 0.000 0.334 100 Y C -2.023 173.835 175.900 -0.069 0.000 1.136 100 Y CA -2.358 55.772 58.100 0.050 0.000 1.042 100 Y CB 0.705 39.247 38.460 0.136 0.000 1.325 100 Y HN 0.355 nan 8.280 nan 0.000 0.457 101 F N 1.909 122.012 119.950 0.254 0.000 2.375 101 F HA 0.607 5.148 4.527 0.022 0.000 0.333 101 F C 0.288 176.243 175.800 0.258 0.000 1.104 101 F CA 0.082 58.182 58.000 0.167 0.000 1.149 101 F CB 1.561 40.642 39.000 0.136 0.000 1.190 101 F HN 0.637 nan 8.300 nan 0.000 0.533 102 E N 0.477 120.907 120.200 0.383 0.000 2.383 102 E HA 0.330 4.694 4.350 0.023 0.000 0.275 102 E C -1.210 175.560 176.600 0.284 0.000 0.918 102 E CA -0.722 55.887 56.400 0.347 0.000 0.764 102 E CB 1.978 31.915 29.700 0.394 0.000 1.252 102 E HN 0.359 nan 8.360 nan 0.000 0.449 103 S N 3.346 119.179 115.700 0.222 0.000 2.528 103 S HA 0.285 4.769 4.470 0.023 0.000 0.277 103 S C -1.628 173.113 174.600 0.234 0.000 1.297 103 S CA -1.238 57.073 58.200 0.185 0.000 1.052 103 S CB 0.673 63.951 63.200 0.129 0.000 0.917 103 S HN 0.429 nan 8.310 nan 0.000 0.492 104 P HA -0.169 nan 4.420 nan 0.000 0.217 104 P C 1.159 178.698 177.300 0.397 0.000 1.148 104 P CA 1.092 64.432 63.100 0.400 0.000 0.828 104 P CB 0.045 31.950 31.700 0.342 0.000 0.783 105 E N 0.625 120.972 120.200 0.245 0.000 2.171 105 E HA -0.252 4.112 4.350 0.023 0.000 0.197 105 E C 1.993 178.609 176.600 0.026 0.000 0.997 105 E CA 1.341 57.828 56.400 0.144 0.000 0.810 105 E CB -0.249 29.506 29.700 0.092 0.000 0.738 105 E HN -0.074 nan 8.360 nan 0.000 0.467 106 K N -0.329 120.025 120.400 -0.078 0.000 2.281 106 K HA -0.124 4.211 4.320 0.023 0.000 0.203 106 K C 0.317 176.462 176.600 -0.758 0.000 1.046 106 K CA 1.077 57.127 56.287 -0.395 0.000 0.938 106 K CB -0.095 32.087 32.500 -0.529 0.000 0.737 106 K HN 0.172 nan 8.250 nan 0.000 0.458 107 F N -0.449 119.380 119.950 -0.202 0.000 2.791 107 F HA 0.415 4.957 4.527 0.025 0.000 0.308 107 F C 0.511 176.150 175.800 -0.267 0.000 1.138 107 F CA -0.139 57.470 58.000 -0.652 0.000 1.294 107 F CB 0.243 38.829 39.000 -0.689 0.000 0.975 107 F HN 0.013 nan 8.300 nan 0.000 0.512 108 A N 0.106 122.970 122.820 0.074 0.000 2.872 108 A HA -0.322 4.012 4.320 0.023 0.000 0.273 108 A C -0.010 177.721 177.584 0.246 0.000 1.442 108 A CA 0.582 52.722 52.037 0.172 0.000 0.801 108 A CB -2.573 16.570 19.000 0.238 0.000 1.031 108 A HN 0.415 nan 8.150 nan 0.000 0.582 109 F N 1.300 121.333 119.950 0.138 0.000 2.310 109 F HA 0.467 5.004 4.527 0.017 0.000 0.365 109 F C 0.350 176.233 175.800 0.139 0.000 1.080 109 F CA -1.002 57.103 58.000 0.176 0.000 1.187 109 F CB 0.567 39.771 39.000 0.340 0.000 1.465 109 F HN 0.211 nan 8.300 nan 0.000 0.496 110 N N 6.045 124.709 118.700 -0.059 0.000 2.802 110 N HA 0.064 4.818 4.740 0.023 0.000 0.288 110 N C -0.627 174.831 175.510 -0.086 0.000 1.268 110 N CA 0.033 53.068 53.050 -0.024 0.000 1.035 110 N CB 0.044 38.525 38.487 -0.010 0.000 1.353 110 N HN 0.643 nan 8.380 nan 0.000 0.522 111 K N -2.617 117.712 120.400 -0.117 0.000 2.578 111 K HA 0.318 4.652 4.320 0.023 0.000 0.287 111 K C -0.540 176.113 176.600 0.088 0.000 1.010 111 K CA -0.894 55.342 56.287 -0.085 0.000 0.889 111 K CB 1.158 33.528 32.500 -0.217 0.000 1.514 111 K HN -0.160 nan 8.250 nan 0.000 0.424 112 V N -0.463 119.518 119.914 0.111 0.000 2.775 112 V HA 0.221 4.355 4.120 0.023 0.000 0.299 112 V C 1.463 177.727 176.094 0.284 0.000 1.062 112 V CA -0.337 62.065 62.300 0.170 0.000 1.063 112 V CB 0.478 32.356 31.823 0.090 0.000 0.994 112 V HN 0.840 nan 8.190 nan 0.000 0.483 113 I N 2.353 123.053 120.570 0.216 0.000 2.286 113 I HA 0.028 4.212 4.170 0.023 0.000 0.245 113 I C 1.357 177.518 176.117 0.074 0.000 1.104 113 I CA 1.409 62.776 61.300 0.112 0.000 1.397 113 I CB -0.069 37.863 38.000 -0.115 0.000 1.072 113 I HN 0.941 nan 8.210 nan 0.000 0.417 114 R N -0.874 119.650 120.500 0.040 0.000 2.716 114 R HA 0.377 4.731 4.340 0.023 0.000 0.271 114 R C -0.471 175.835 176.300 0.010 0.000 1.028 114 R CA -0.769 55.339 56.100 0.013 0.000 0.883 114 R CB 0.459 30.741 30.300 -0.030 0.000 1.250 114 R HN -0.088 nan 8.270 nan 0.000 0.465 115 T N -1.216 113.340 114.554 0.002 0.000 2.860 115 T HA 0.117 4.481 4.350 0.023 0.000 0.299 115 T C 0.599 175.291 174.700 -0.015 0.000 1.045 115 T CA -0.581 61.520 62.100 0.001 0.000 1.071 115 T CB 0.813 69.681 68.868 0.001 0.000 0.985 115 T HN 0.621 nan 8.240 nan 0.000 0.537 116 E N 1.284 121.479 120.200 -0.009 0.000 2.427 116 E HA -0.061 4.303 4.350 0.023 0.000 0.196 116 E C 1.410 177.998 176.600 -0.020 0.000 1.028 116 E CA 0.588 56.978 56.400 -0.017 0.000 0.864 116 E CB -0.282 29.414 29.700 -0.006 0.000 0.813 116 E HN 0.861 nan 8.360 nan 0.000 0.514 117 N N 0.265 118.956 118.700 -0.015 0.000 2.322 117 N HA -0.049 4.705 4.740 0.023 0.000 0.194 117 N C 0.197 175.695 175.510 -0.020 0.000 1.126 117 N CA 0.086 53.127 53.050 -0.014 0.000 0.845 117 N CB 0.119 38.601 38.487 -0.008 0.000 0.976 117 N HN 0.022 nan 8.380 nan 0.000 0.475 118 Q N -0.504 119.278 119.800 -0.031 0.000 2.306 118 Q HA 0.397 4.751 4.340 0.023 0.000 0.265 118 Q C 0.107 176.074 176.000 -0.054 0.000 1.022 118 Q CA -0.779 55.000 55.803 -0.039 0.000 0.853 118 Q CB 1.445 30.158 28.738 -0.042 0.000 1.327 118 Q HN 0.120 nan 8.270 nan 0.000 0.449 119 N N 0.752 119.425 118.700 -0.045 0.000 2.387 119 N HA -0.023 4.731 4.740 0.023 0.000 0.176 119 N C -0.520 174.956 175.510 -0.057 0.000 1.022 119 N CA 0.736 53.776 53.050 -0.018 0.000 0.883 119 N CB 0.524 39.030 38.487 0.032 0.000 1.019 119 N HN 0.526 nan 8.380 nan 0.000 0.435 120 E N 0.556 120.655 120.200 -0.169 0.000 2.277 120 E HA 0.450 4.814 4.350 0.023 0.000 0.274 120 E C -0.401 176.060 176.600 -0.232 0.000 1.022 120 E CA -0.153 56.022 56.400 -0.376 0.000 0.853 120 E CB 1.812 31.324 29.700 -0.313 0.000 1.086 120 E HN 0.079 nan 8.360 nan 0.000 0.397 121 I N 1.902 122.322 120.570 -0.250 0.000 2.389 121 I HA 0.178 4.362 4.170 0.023 0.000 0.288 121 I C -0.111 175.966 176.117 -0.067 0.000 0.999 121 I CA -0.858 60.395 61.300 -0.079 0.000 1.129 121 I CB 1.644 39.660 38.000 0.027 0.000 1.288 121 I HN 0.509 nan 8.210 nan 0.000 0.444 122 S N 5.922 121.611 115.700 -0.017 0.000 2.572 122 S HA 0.219 4.703 4.470 0.023 0.000 0.279 122 S C 0.933 175.566 174.600 0.055 0.000 1.341 122 S CA -0.440 57.760 58.200 -0.000 0.000 1.043 122 S CB 0.901 64.114 63.200 0.022 0.000 0.887 122 S HN 0.595 nan 8.310 nan 0.000 0.516 123 L N 1.737 122.976 121.223 0.027 0.000 2.275 123 L HA -0.016 4.338 4.340 0.023 0.000 0.215 123 L C 2.753 179.706 176.870 0.139 0.000 1.119 123 L CA 1.192 56.069 54.840 0.061 0.000 0.790 123 L CB -0.495 41.561 42.059 -0.005 0.000 0.919 123 L HN 0.805 nan 8.230 nan 0.000 0.443 124 E N -0.214 120.053 120.200 0.111 0.000 2.072 124 E HA -0.185 4.179 4.350 0.023 0.000 0.191 124 E C 2.069 178.774 176.600 0.175 0.000 0.985 124 E CA 0.742 57.217 56.400 0.125 0.000 0.801 124 E CB 0.130 29.885 29.700 0.093 0.000 0.750 124 E HN 0.287 nan 8.360 nan 0.000 0.452 125 K N 0.335 120.846 120.400 0.186 0.000 2.057 125 K HA -0.141 4.193 4.320 0.023 0.000 0.207 125 K C 1.968 178.690 176.600 0.205 0.000 1.049 125 K CA 0.788 57.212 56.287 0.228 0.000 0.931 125 K CB -0.487 32.128 32.500 0.191 0.000 0.714 125 K HN 0.099 nan 8.250 nan 0.000 0.440 126 F N 2.448 122.429 119.950 0.051 0.000 2.069 126 F HA -0.254 4.281 4.527 0.014 0.000 0.298 126 F C 1.838 177.690 175.800 0.087 0.000 1.113 126 F CA 1.897 59.926 58.000 0.047 0.000 1.214 126 F CB -0.431 38.589 39.000 0.034 0.000 0.978 126 F HN 0.184 nan 8.300 nan 0.000 0.474 127 N N -0.546 118.311 118.700 0.261 0.000 2.244 127 N HA -0.195 4.559 4.740 0.023 0.000 0.183 127 N C 1.821 177.406 175.510 0.125 0.000 1.016 127 N CA 1.092 54.240 53.050 0.164 0.000 0.866 127 N CB -0.274 38.305 38.487 0.153 0.000 0.980 127 N HN 0.407 nan 8.380 nan 0.000 0.430 128 E N 0.254 120.562 120.200 0.180 0.000 2.072 128 E HA -0.196 4.168 4.350 0.023 0.000 0.191 128 E C 1.547 178.302 176.600 0.260 0.000 0.985 128 E CA 0.789 57.344 56.400 0.257 0.000 0.801 128 E CB -0.051 29.882 29.700 0.389 0.000 0.750 128 E HN 0.316 nan 8.360 nan 0.000 0.452 129 F N 1.809 121.690 119.950 -0.115 0.000 2.134 129 F HA -0.157 4.381 4.527 0.018 0.000 0.299 129 F C 2.274 177.931 175.800 -0.238 0.000 1.097 129 F CA 1.789 59.525 58.000 -0.440 0.000 1.264 129 F CB -0.217 38.310 39.000 -0.789 0.000 1.001 129 F HN -0.085 nan 8.300 nan 0.000 0.479 130 K N 1.022 121.315 120.400 -0.178 0.000 2.020 130 K HA -0.283 4.051 4.320 0.023 0.000 0.212 130 K C 2.061 178.586 176.600 -0.125 0.000 1.050 130 K CA 2.086 58.264 56.287 -0.182 0.000 0.929 130 K CB -0.726 31.725 32.500 -0.080 0.000 0.714 130 K HN 0.305 nan 8.250 nan 0.000 0.443 131 E N -0.249 119.931 120.200 -0.035 0.000 2.118 131 E HA -0.152 4.212 4.350 0.023 0.000 0.195 131 E C 1.582 178.184 176.600 0.004 0.000 0.992 131 E CA 2.284 58.688 56.400 0.006 0.000 0.804 131 E CB -0.641 29.092 29.700 0.054 0.000 0.741 131 E HN 0.449 nan 8.360 nan 0.000 0.458 132 T N 0.589 115.138 114.554 -0.008 0.000 2.737 132 T HA -0.114 4.250 4.350 0.023 0.000 0.265 132 T C 1.771 176.485 174.700 0.024 0.000 1.038 132 T CA 1.778 63.901 62.100 0.038 0.000 1.144 132 T CB -0.388 68.555 68.868 0.126 0.000 0.866 132 T HN 0.456 nan 8.240 nan 0.000 0.434 133 I N -0.177 120.294 120.570 -0.165 0.000 3.419 133 I HA 0.230 4.414 4.170 0.023 0.000 0.286 133 I C 0.916 177.046 176.117 0.022 0.000 1.268 133 I CA -0.084 61.214 61.300 -0.003 0.000 1.414 133 I CB -0.957 36.823 38.000 -0.367 0.000 1.074 133 I HN 0.025 nan 8.210 nan 0.000 0.457 134 Q N 2.975 122.747 119.800 -0.047 0.000 2.339 134 Q HA -0.084 4.270 4.340 0.023 0.000 0.308 134 Q C -0.078 175.903 176.000 -0.032 0.000 1.097 134 Q CA 0.596 56.376 55.803 -0.038 0.000 1.007 134 Q CB -0.135 28.585 28.738 -0.030 0.000 1.051 134 Q HN 0.497 nan 8.270 nan 0.000 0.381 135 N N 2.488 121.163 118.700 -0.041 0.000 2.735 135 N HA -0.191 4.563 4.740 0.023 0.000 0.248 135 N C -1.426 174.027 175.510 -0.094 0.000 1.083 135 N CA 1.282 54.300 53.050 -0.054 0.000 0.703 135 N CB -0.627 37.836 38.487 -0.040 0.000 1.005 135 N HN 0.542 nan 8.380 nan 0.000 0.550 136 K N 0.072 120.383 120.400 -0.148 0.000 2.385 136 K HA 0.610 4.944 4.320 0.023 0.000 0.248 136 K C 0.062 176.405 176.600 -0.427 0.000 0.955 136 K CA -0.660 55.429 56.287 -0.330 0.000 0.816 136 K CB 1.866 34.059 32.500 -0.512 0.000 1.250 136 K HN -0.048 nan 8.250 nan 0.000 0.434 137 L N 2.397 123.344 121.223 -0.460 0.000 2.322 137 L HA 0.527 4.881 4.340 0.023 0.000 0.279 137 L C -1.022 175.545 176.870 -0.505 0.000 1.036 137 L CA -0.722 53.925 54.840 -0.322 0.000 0.807 137 L CB 0.572 42.541 42.059 -0.151 0.000 1.226 137 L HN 0.444 nan 8.230 nan 0.000 0.433 138 F N 1.901 121.918 119.950 0.113 0.000 2.536 138 F HA 0.381 4.921 4.527 0.021 0.000 0.322 138 F C 0.122 175.974 175.800 0.087 0.000 1.144 138 F CA -1.110 56.959 58.000 0.116 0.000 0.924 138 F CB 1.448 40.586 39.000 0.229 0.000 1.181 138 F HN 0.208 nan 8.300 nan 0.000 0.438 139 K N 3.518 124.034 120.400 0.193 0.000 2.412 139 K HA 0.225 4.559 4.320 0.023 0.000 0.281 139 K C -0.332 176.307 176.600 0.066 0.000 1.027 139 K CA -0.127 56.219 56.287 0.098 0.000 0.989 139 K CB 0.657 33.180 32.500 0.039 0.000 0.935 139 K HN 0.532 nan 8.250 nan 0.000 0.475 140 Q N 2.374 122.186 119.800 0.021 0.000 2.340 140 Q HA 0.413 4.767 4.340 0.023 0.000 0.268 140 Q C -0.715 175.151 176.000 -0.223 0.000 1.031 140 Q CA -0.417 55.352 55.803 -0.057 0.000 0.804 140 Q CB 2.462 31.232 28.738 0.054 0.000 1.286 140 Q HN 0.495 nan 8.270 nan 0.000 0.448 141 D N 0.267 120.548 120.400 -0.199 0.000 2.581 141 D HA 0.674 5.328 4.640 0.023 0.000 0.232 141 D C 0.067 176.224 176.300 -0.239 0.000 1.143 141 D CA -0.235 53.614 54.000 -0.252 0.000 0.881 141 D CB 2.485 43.162 40.800 -0.205 0.000 1.500 141 D HN 0.635 nan 8.370 nan 0.000 0.458 142 G N 0.029 108.648 108.800 -0.302 0.000 2.712 142 G HA2 -0.139 3.835 3.960 0.023 0.000 0.683 142 G HA3 -0.139 3.835 3.960 0.023 0.000 0.683 142 G C -0.822 173.929 174.900 -0.249 0.000 1.320 142 G CA -1.044 43.852 45.100 -0.340 0.000 0.847 142 G HN 0.245 nan 8.290 nan 0.000 0.553 143 F N 0.585 120.542 119.950 0.012 0.000 2.506 143 F HA 0.651 5.192 4.527 0.023 0.000 0.351 143 F C 0.954 176.758 175.800 0.007 0.000 1.136 143 F CA 0.471 58.473 58.000 0.004 0.000 1.298 143 F CB 1.435 40.470 39.000 0.058 0.000 1.145 143 F HN 0.637 nan 8.300 nan 0.000 0.593 144 K N 1.485 121.998 120.400 0.188 0.000 2.550 144 K HA 0.250 4.584 4.320 0.023 0.000 0.252 144 K C -1.879 174.787 176.600 0.110 0.000 0.943 144 K CA -0.710 55.622 56.287 0.074 0.000 0.806 144 K CB 1.267 33.664 32.500 -0.171 0.000 1.289 144 K HN 0.459 nan 8.250 nan 0.000 0.435 145 D N 4.513 125.022 120.400 0.182 0.000 2.312 145 D HA 0.247 4.901 4.640 0.023 0.000 0.252 145 D C 0.108 176.517 176.300 0.182 0.000 1.150 145 D CA 0.001 54.139 54.000 0.230 0.000 0.870 145 D CB 0.764 41.736 40.800 0.288 0.000 1.153 145 D HN 0.458 nan 8.370 nan 0.000 0.457 146 I N -1.370 119.303 120.570 0.172 0.000 3.170 146 I HA 0.631 4.816 4.170 0.023 0.000 0.312 146 I C -0.241 175.984 176.117 0.180 0.000 1.085 146 I CA -0.903 60.520 61.300 0.205 0.000 0.999 146 I CB 1.942 40.057 38.000 0.193 0.000 1.233 146 I HN 0.069 nan 8.210 nan 0.000 0.467 147 S N 0.718 116.549 115.700 0.217 0.000 2.536 147 S HA 0.602 5.086 4.470 0.023 0.000 0.287 147 S C 0.301 175.018 174.600 0.196 0.000 1.101 147 S CA -0.756 57.545 58.200 0.169 0.000 0.950 147 S CB 1.197 64.499 63.200 0.169 0.000 1.056 147 S HN 0.720 nan 8.310 nan 0.000 0.481 148 L N 2.933 124.159 121.223 0.005 0.000 2.554 148 L HA 0.217 4.571 4.340 0.023 0.000 0.226 148 L C -0.583 176.209 176.870 -0.130 0.000 1.137 148 L CA 0.510 55.284 54.840 -0.110 0.000 0.863 148 L CB -0.169 41.659 42.059 -0.386 0.000 0.985 148 L HN 0.581 nan 8.230 nan 0.000 0.451 149 Y N -0.764 119.622 120.300 0.144 0.000 2.509 149 Y HA 0.301 4.865 4.550 0.023 0.000 0.341 149 Y C 0.447 175.990 175.900 -0.594 0.000 1.038 149 Y CA -1.775 56.272 58.100 -0.088 0.000 1.089 149 Y CB 0.834 39.246 38.460 -0.079 0.000 1.241 149 Y HN -0.133 nan 8.280 nan 0.000 0.468 150 E N 4.499 124.270 120.200 -0.715 0.000 2.415 150 E HA 0.085 4.450 4.350 0.023 0.000 0.263 150 E C -2.248 174.095 176.600 -0.428 0.000 0.995 150 E CA -1.521 54.281 56.400 -0.995 0.000 0.915 150 E CB 0.482 29.819 29.700 -0.606 0.000 0.951 150 E HN 0.309 nan 8.360 nan 0.000 0.449 151 P HA 0.144 nan 4.420 nan 0.000 0.271 151 P C -0.412 176.831 177.300 -0.096 0.000 1.216 151 P CA -0.272 62.764 63.100 -0.108 0.000 0.776 151 P CB 1.353 33.091 31.700 0.063 0.000 0.881 152 G N 1.760 110.526 108.800 -0.056 0.000 3.209 152 G HA2 0.243 4.217 3.960 0.023 0.000 0.236 152 G HA3 0.243 4.217 3.960 0.023 0.000 0.236 152 G C 0.706 175.592 174.900 -0.024 0.000 1.329 152 G CA -0.579 44.490 45.100 -0.050 0.000 1.015 152 G HN 0.253 nan 8.290 nan 0.000 0.571 153 K N -0.251 120.138 120.400 -0.019 0.000 2.059 153 K HA -0.145 4.189 4.320 0.023 0.000 0.212 153 K C 2.431 179.026 176.600 -0.008 0.000 1.050 153 K CA 1.854 58.138 56.287 -0.006 0.000 0.927 153 K CB -0.816 31.679 32.500 -0.009 0.000 0.714 153 K HN 0.457 nan 8.250 nan 0.000 0.447 154 G N 2.151 110.943 108.800 -0.015 0.000 2.403 154 G HA2 -0.124 3.850 3.960 0.023 0.000 0.216 154 G HA3 -0.124 3.850 3.960 0.023 0.000 0.216 154 G C 0.405 175.299 174.900 -0.010 0.000 1.154 154 G CA 0.104 45.196 45.100 -0.014 0.000 0.784 154 G HN 0.256 nan 8.290 nan 0.000 0.538 155 D N 1.303 121.700 120.400 -0.005 0.000 2.400 155 D HA 0.409 5.063 4.640 0.023 0.000 0.238 155 D C 0.685 176.978 176.300 -0.010 0.000 1.157 155 D CA 0.468 54.474 54.000 0.010 0.000 0.889 155 D CB 0.490 41.315 40.800 0.041 0.000 1.199 155 D HN 0.373 nan 8.370 nan 0.000 0.436 156 E N 1.298 121.492 120.200 -0.010 0.000 2.324 156 E HA 0.145 4.509 4.350 0.023 0.000 0.271 156 E C -0.117 176.363 176.600 -0.201 0.000 1.028 156 E CA -0.373 55.988 56.400 -0.064 0.000 0.890 156 E CB 0.063 29.748 29.700 -0.026 0.000 1.004 156 E HN 0.302 nan 8.360 nan 0.000 0.431 157 K N 3.917 124.104 120.400 -0.356 0.000 2.679 157 K HA 0.233 4.567 4.320 0.023 0.000 0.188 157 K C -1.986 174.246 176.600 -0.614 0.000 1.055 157 K CA -1.440 54.294 56.287 -0.922 0.000 1.006 157 K CB 1.955 34.069 32.500 -0.642 0.000 1.317 157 K HN 0.400 nan 8.250 nan 0.000 0.584 158 P HA -0.098 nan 4.420 nan 0.000 0.231 158 P C 0.245 177.503 177.300 -0.069 0.000 1.168 158 P CA 0.853 63.852 63.100 -0.170 0.000 0.779 158 P CB 0.287 31.948 31.700 -0.064 0.000 0.844 159 T N -4.664 109.857 114.554 -0.056 0.000 2.865 159 T HA 0.516 4.880 4.350 0.023 0.000 0.294 159 T C -2.780 172.085 174.700 0.277 0.000 1.119 159 T CA -1.942 60.234 62.100 0.127 0.000 1.007 159 T CB 2.076 71.066 68.868 0.203 0.000 1.225 159 T HN -0.352 nan 8.240 nan 0.000 0.515 160 P HA 0.288 nan 4.420 nan 0.000 0.249 160 P C -0.326 177.148 177.300 0.289 0.000 1.229 160 P CA -0.125 63.105 63.100 0.217 0.000 0.788 160 P CB -0.022 31.676 31.700 -0.004 0.000 1.072 161 L N 0.530 121.917 121.223 0.274 0.000 2.316 161 L HA 0.502 4.856 4.340 0.023 0.000 0.280 161 L C -1.036 175.917 176.870 0.140 0.000 1.006 161 L CA -1.166 53.735 54.840 0.102 0.000 0.836 161 L CB 0.998 43.030 42.059 -0.045 0.000 1.221 161 L HN -0.239 nan 8.230 nan 0.000 0.418 162 L N 6.177 127.373 121.223 -0.046 0.000 2.265 162 L HA 0.576 4.930 4.340 0.023 0.000 0.289 162 L C -0.682 176.015 176.870 -0.289 0.000 1.033 162 L CA -0.233 54.370 54.840 -0.394 0.000 0.814 162 L CB 1.119 42.878 42.059 -0.501 0.000 1.203 162 L HN 0.547 nan 8.230 nan 0.000 0.423 163 M N 4.962 124.303 119.600 -0.432 0.000 2.185 163 M HA 0.235 4.729 4.480 0.023 0.000 0.357 163 M C -0.337 175.759 176.300 -0.339 0.000 1.260 163 M CA 0.207 55.230 55.300 -0.463 0.000 1.124 163 M CB 0.419 32.444 32.600 -0.958 0.000 1.600 163 M HN 0.618 nan 8.290 nan 0.000 0.467 164 H N 4.018 122.886 119.070 -0.337 0.000 2.786 164 H HA 0.450 5.020 4.556 0.023 0.000 0.284 164 H C -1.808 173.401 175.328 -0.199 0.000 1.104 164 H CA -0.727 55.085 56.048 -0.392 0.000 1.339 164 H CB 1.027 30.570 29.762 -0.364 0.000 1.427 164 H HN 0.529 nan 8.280 nan 0.000 0.497 165 L N 4.982 126.032 121.223 -0.290 0.000 2.296 165 L HA 0.316 4.670 4.340 0.023 0.000 0.286 165 L C -0.379 176.273 176.870 -0.362 0.000 1.023 165 L CA -0.510 54.207 54.840 -0.204 0.000 0.812 165 L CB 1.375 43.451 42.059 0.029 0.000 1.223 165 L HN 0.457 nan 8.230 nan 0.000 0.421 166 K N 5.716 125.832 120.400 -0.472 0.000 2.310 166 K HA 0.350 4.684 4.320 0.023 0.000 0.290 166 K C -1.059 175.240 176.600 -0.502 0.000 1.077 166 K CA -0.344 55.476 56.287 -0.779 0.000 0.922 166 K CB 0.221 32.247 32.500 -0.790 0.000 1.057 166 K HN 0.700 nan 8.250 nan 0.000 0.479 167 L N 7.524 128.483 121.223 -0.441 0.000 2.305 167 L HA 0.327 4.681 4.340 0.023 0.000 0.281 167 L C -1.774 174.918 176.870 -0.297 0.000 1.085 167 L CA -2.159 52.483 54.840 -0.329 0.000 0.813 167 L CB 0.867 42.808 42.059 -0.198 0.000 1.157 167 L HN 0.573 nan 8.230 nan 0.000 0.436 168 P HA 0.041 nan 4.420 nan 0.000 0.272 168 P C -0.525 176.693 177.300 -0.136 0.000 1.230 168 P CA -0.581 62.401 63.100 -0.197 0.000 0.788 168 P CB 0.604 32.195 31.700 -0.182 0.000 0.949 169 R N 1.807 122.245 120.500 -0.103 0.000 2.678 169 R HA -0.130 4.224 4.340 0.023 0.000 0.264 169 R C 0.547 176.815 176.300 -0.054 0.000 0.995 169 R CA 0.588 56.647 56.100 -0.068 0.000 1.098 169 R CB -0.601 29.668 30.300 -0.051 0.000 0.949 169 R HN 0.524 nan 8.270 nan 0.000 0.422 170 N N 0.733 119.411 118.700 -0.038 0.000 2.818 170 N HA -0.144 4.610 4.740 0.023 0.000 0.250 170 N C -1.592 173.905 175.510 -0.022 0.000 1.108 170 N CA 1.512 54.547 53.050 -0.025 0.000 0.745 170 N CB -0.895 37.578 38.487 -0.023 0.000 1.104 170 N HN 0.623 nan 8.380 nan 0.000 0.557 171 T N -0.084 114.454 114.554 -0.026 0.000 2.806 171 T HA 0.589 4.953 4.350 0.023 0.000 0.290 171 T C 1.016 175.716 174.700 -0.001 0.000 0.966 171 T CA 0.044 62.138 62.100 -0.010 0.000 1.060 171 T CB 1.382 70.236 68.868 -0.022 0.000 0.927 171 T HN 0.376 nan 8.240 nan 0.000 0.485 172 G N 2.420 111.225 108.800 0.008 0.000 2.442 172 G HA2 0.513 4.487 3.960 0.023 0.000 0.249 172 G HA3 0.513 4.487 3.960 0.023 0.000 0.249 172 G C -0.660 174.246 174.900 0.011 0.000 1.263 172 G CA -0.380 44.722 45.100 0.004 0.000 0.846 172 G HN 0.686 nan 8.290 nan 0.000 0.555 173 M N 2.389 121.993 119.600 0.007 0.000 2.277 173 M HA 0.377 4.871 4.480 0.023 0.000 0.282 173 M C -1.940 174.368 176.300 0.015 0.000 1.074 173 M CA -0.899 54.410 55.300 0.016 0.000 0.954 173 M CB 2.034 34.646 32.600 0.020 0.000 1.672 173 M HN 0.425 nan 8.290 nan 0.000 0.471 174 L N 8.109 129.342 121.223 0.018 0.000 2.356 174 L HA 0.648 5.002 4.340 0.023 0.000 0.264 174 L C -2.579 174.362 176.870 0.118 0.000 1.029 174 L CA -1.639 53.216 54.840 0.026 0.000 0.897 174 L CB 0.960 42.986 42.059 -0.055 0.000 1.256 174 L HN 0.350 nan 8.230 nan 0.000 0.444 175 P HA 0.249 nan 4.420 nan 0.000 0.271 175 P C -1.683 175.716 177.300 0.165 0.000 1.216 175 P CA 0.396 63.548 63.100 0.088 0.000 0.771 175 P CB 0.290 32.004 31.700 0.024 0.000 0.864 176 Y N -0.636 119.659 120.300 -0.008 0.000 2.625 176 Y HA 0.768 5.331 4.550 0.023 0.000 0.338 176 Y C -0.261 175.646 175.900 0.011 0.000 1.123 176 Y CA -1.131 56.969 58.100 0.001 0.000 1.046 176 Y CB 0.782 39.247 38.460 0.007 0.000 1.299 176 Y HN 0.440 nan 8.280 nan 0.000 0.464 183 S N 1.833 117.243 115.700 -0.483 0.000 2.745 183 S HA 0.916 5.400 4.470 0.023 0.000 0.306 183 S C -0.762 173.660 174.600 -0.298 0.000 1.137 183 S CA -0.260 57.720 58.200 -0.366 0.000 0.900 183 S CB 2.456 65.452 63.200 -0.340 0.000 1.176 183 S HN 0.855 nan 8.310 nan 0.000 0.520 184 T N 2.257 116.809 114.554 -0.003 0.000 2.879 184 T HA 0.475 4.839 4.350 0.023 0.000 0.290 184 T C -1.326 173.513 174.700 0.231 0.000 0.993 184 T CA -0.345 61.834 62.100 0.132 0.000 0.975 184 T CB 1.189 70.095 68.868 0.063 0.000 0.981 184 T HN 0.460 nan 8.240 nan 0.000 0.439 185 L N 5.983 127.349 121.223 0.238 0.000 2.292 185 L HA 0.774 5.128 4.340 0.023 0.000 0.284 185 L C -0.587 176.289 176.870 0.009 0.000 1.065 185 L CA -0.386 54.487 54.840 0.056 0.000 0.806 185 L CB 0.183 42.072 42.059 -0.282 0.000 1.175 185 L HN 0.709 nan 8.230 nan 0.000 0.431 186 I N 0.702 121.294 120.570 0.036 0.000 3.002 186 I HA 0.639 4.823 4.170 0.023 0.000 0.310 186 I C -0.893 175.287 176.117 0.105 0.000 1.087 186 I CA -0.801 60.530 61.300 0.052 0.000 1.017 186 I CB 2.066 40.100 38.000 0.057 0.000 1.226 186 I HN 0.690 nan 8.210 nan 0.000 0.443 187 E N 3.090 123.347 120.200 0.094 0.000 2.155 187 E HA 0.309 4.673 4.350 0.023 0.000 0.264 187 E C -1.165 175.369 176.600 -0.109 0.000 0.886 187 E CA -0.627 55.797 56.400 0.041 0.000 0.752 187 E CB 1.284 31.014 29.700 0.051 0.000 1.133 187 E HN 0.634 nan 8.360 nan 0.000 0.414 188 Q N 1.884 121.535 119.800 -0.248 0.000 2.340 188 Q HA 0.462 4.816 4.340 0.023 0.000 0.249 188 Q C 0.158 175.744 176.000 -0.689 0.000 0.957 188 Q CA -0.219 55.203 55.803 -0.635 0.000 0.882 188 Q CB 1.547 29.984 28.738 -0.502 0.000 1.235 188 Q HN 0.721 nan 8.270 nan 0.000 0.439 189 G N 2.277 110.423 108.800 -1.091 0.000 5.061 189 G HA2 0.319 4.293 3.960 0.023 0.000 0.213 189 G HA3 0.319 4.293 3.960 0.023 0.000 0.213 189 G C -1.372 173.294 174.900 -0.389 0.000 1.463 189 G CA -0.360 44.414 45.100 -0.543 0.000 0.617 189 G HN 0.500 nan 8.290 nan 0.000 0.289 190 Y N -1.979 118.293 120.300 -0.048 0.000 2.656 190 Y HA 0.794 5.357 4.550 0.023 0.000 0.334 190 Y C -0.026 175.869 175.900 -0.009 0.000 1.179 190 Y CA -2.082 55.992 58.100 -0.043 0.000 1.050 190 Y CB 0.414 38.849 38.460 -0.042 0.000 1.308 190 Y HN 0.007 nan 8.280 nan 0.000 0.456 191 S N 2.476 118.299 115.700 0.204 0.000 2.548 191 S HA 0.657 5.141 4.470 0.023 0.000 0.277 191 S C -0.162 174.557 174.600 0.198 0.000 1.315 191 S CA -0.584 57.708 58.200 0.154 0.000 1.050 191 S CB -0.029 63.203 63.200 0.053 0.000 0.918 191 S HN 0.677 nan 8.310 nan 0.000 0.497 192 I N 0.114 120.829 120.570 0.241 0.000 2.740 192 I HA 0.743 4.927 4.170 0.023 0.000 0.303 192 I C -0.734 175.504 176.117 0.201 0.000 1.044 192 I CA -1.140 60.289 61.300 0.214 0.000 1.064 192 I CB 1.973 40.153 38.000 0.300 0.000 1.249 192 I HN 0.535 nan 8.210 nan 0.000 0.433 193 K N 5.017 125.484 120.400 0.113 0.000 2.316 193 K HA 0.641 4.975 4.320 0.023 0.000 0.251 193 K C -1.520 175.112 176.600 0.054 0.000 0.934 193 K CA -0.735 55.604 56.287 0.087 0.000 0.802 193 K CB 2.541 35.048 32.500 0.011 0.000 1.171 193 K HN 0.728 nan 8.250 nan 0.000 0.426 194 I N 3.739 124.330 120.570 0.035 0.000 2.291 194 I HA 0.039 4.223 4.170 0.023 0.000 0.290 194 I C 0.413 176.505 176.117 -0.042 0.000 1.050 194 I CA -0.509 60.762 61.300 -0.049 0.000 1.245 194 I CB 1.101 39.001 38.000 -0.168 0.000 1.405 194 I HN 0.730 nan 8.210 nan 0.000 0.478 195 D N 5.234 125.617 120.400 -0.028 0.000 2.162 195 D HA -0.017 4.637 4.640 0.023 0.000 0.203 195 D C 0.805 177.097 176.300 -0.013 0.000 0.967 195 D CA 1.151 55.141 54.000 -0.017 0.000 0.840 195 D CB 0.615 41.411 40.800 -0.005 0.000 0.972 195 D HN 0.403 nan 8.370 nan 0.000 0.482 196 K N 0.625 121.019 120.400 -0.010 0.000 2.546 196 K HA 0.388 4.722 4.320 0.023 0.000 0.264 196 K C -1.539 175.065 176.600 0.006 0.000 0.937 196 K CA -0.577 55.715 56.287 0.009 0.000 0.833 196 K CB 2.403 34.923 32.500 0.035 0.000 1.378 196 K HN -0.025 nan 8.250 nan 0.000 0.432 197 I N -0.106 120.473 120.570 0.016 0.000 2.646 197 I HA 0.698 4.882 4.170 0.023 0.000 0.299 197 I C -1.104 175.146 176.117 0.222 0.000 1.036 197 I CA -0.978 60.332 61.300 0.016 0.000 1.074 197 I CB 2.092 39.969 38.000 -0.205 0.000 1.258 197 I HN 0.172 nan 8.210 nan 0.000 0.430 198 V N 4.280 124.380 119.914 0.309 0.000 2.925 198 V HA 0.486 4.621 4.120 0.023 0.000 0.311 198 V C -0.410 175.941 176.094 0.430 0.000 1.104 198 V CA -0.713 61.806 62.300 0.365 0.000 0.954 198 V CB 2.417 34.335 31.823 0.159 0.000 1.022 198 V HN 0.803 nan 8.190 nan 0.000 0.427 199 R N 3.863 124.497 120.500 0.223 0.000 2.221 199 R HA 0.685 5.039 4.340 0.023 0.000 0.327 199 R C -0.551 175.794 176.300 0.074 0.000 1.033 199 R CA -0.263 55.911 56.100 0.122 0.000 0.887 199 R CB 0.731 30.915 30.300 -0.193 0.000 1.057 199 R HN 0.758 nan 8.270 nan 0.000 0.455 200 I N 0.624 121.264 120.570 0.117 0.000 2.910 200 I HA 0.642 4.826 4.170 0.023 0.000 0.310 200 I C -1.078 175.065 176.117 0.042 0.000 1.043 200 I CA -1.177 60.161 61.300 0.063 0.000 1.053 200 I CB 2.280 40.321 38.000 0.068 0.000 1.242 200 I HN 0.179 nan 8.210 nan 0.000 0.452 201 V N 4.804 124.700 119.914 -0.030 0.000 2.531 201 V HA 0.528 4.662 4.120 0.023 0.000 0.301 201 V C -0.340 175.772 176.094 0.030 0.000 1.034 201 V CA -0.319 61.925 62.300 -0.092 0.000 0.865 201 V CB 1.593 33.253 31.823 -0.271 0.000 0.995 201 V HN 0.561 nan 8.190 nan 0.000 0.424 202 I N 3.369 124.031 120.570 0.154 0.000 2.468 202 I HA 0.435 4.619 4.170 0.023 0.000 0.285 202 I C 0.021 176.217 176.117 0.130 0.000 1.039 202 I CA -0.403 60.974 61.300 0.127 0.000 1.074 202 I CB 1.681 39.753 38.000 0.119 0.000 1.228 202 I HN 0.715 nan 8.210 nan 0.000 0.436 203 D N 5.209 125.641 120.400 0.054 0.000 2.708 203 D HA -0.201 4.453 4.640 0.023 0.000 0.236 203 D C 1.146 177.473 176.300 0.044 0.000 1.146 203 D CA 1.762 55.788 54.000 0.043 0.000 0.662 203 D CB -0.683 40.148 40.800 0.052 0.000 1.059 203 D HN 1.121 nan 8.370 nan 0.000 0.428 204 G N -0.768 108.047 108.800 0.024 0.000 2.304 204 G HA2 -0.381 3.593 3.960 0.023 0.000 0.252 204 G HA3 -0.381 3.593 3.960 0.023 0.000 0.252 204 G C 0.496 175.427 174.900 0.052 0.000 1.014 204 G CA 0.608 45.723 45.100 0.024 0.000 0.619 204 G HN 0.608 nan 8.290 nan 0.000 0.525 205 K N 1.350 121.782 120.400 0.053 0.000 2.234 205 K HA 0.398 4.732 4.320 0.023 0.000 0.282 205 K C 0.002 176.552 176.600 -0.082 0.000 1.039 205 K CA -0.518 55.763 56.287 -0.009 0.000 0.928 205 K CB 0.239 32.689 32.500 -0.083 0.000 1.039 205 K HN 0.484 nan 8.250 nan 0.000 0.470 206 H N 2.696 121.622 119.070 -0.241 0.000 2.525 206 H HA 0.173 4.743 4.556 0.024 0.000 0.339 206 H C -0.768 174.336 175.328 -0.373 0.000 1.109 206 H CA -0.108 55.847 56.048 -0.155 0.000 1.352 206 H CB 0.781 30.489 29.762 -0.090 0.000 1.461 206 H HN 0.467 nan 8.280 nan 0.000 0.533 207 Y N 0.577 120.966 120.300 0.149 0.000 2.576 207 Y HA 0.326 4.891 4.550 0.024 0.000 0.346 207 Y C 0.155 176.133 175.900 0.130 0.000 1.018 207 Y CA -0.936 57.241 58.100 0.129 0.000 1.050 207 Y CB 1.645 40.193 38.460 0.147 0.000 1.280 207 Y HN 0.391 nan 8.280 nan 0.000 0.474 208 I N 2.424 123.121 120.570 0.211 0.000 2.304 208 I HA 0.240 4.424 4.170 0.023 0.000 0.291 208 I C -0.306 175.850 176.117 0.065 0.000 1.018 208 I CA -0.519 60.848 61.300 0.111 0.000 1.260 208 I CB 0.976 38.841 38.000 -0.226 0.000 1.390 208 I HN 0.389 nan 8.210 nan 0.000 0.475 209 K N 6.125 126.582 120.400 0.095 0.000 2.211 209 K HA 0.670 5.004 4.320 0.023 0.000 0.275 209 K C -0.741 175.867 176.600 0.012 0.000 1.024 209 K CA -0.462 55.843 56.287 0.031 0.000 0.887 209 K CB 1.184 33.712 32.500 0.046 0.000 1.084 209 K HN 0.703 nan 8.250 nan 0.000 0.463 210 A N 4.785 127.583 122.820 -0.037 0.000 2.267 210 A HA 0.261 4.595 4.320 0.023 0.000 0.315 210 A C -0.848 176.717 177.584 -0.032 0.000 1.297 210 A CA -0.780 51.227 52.037 -0.051 0.000 0.865 210 A CB 0.658 19.589 19.000 -0.115 0.000 1.165 210 A HN 0.732 nan 8.150 nan 0.000 0.513 211 E N 1.547 121.751 120.200 0.006 0.000 2.166 211 E HA 0.441 4.805 4.350 0.023 0.000 0.279 211 E C 0.012 176.601 176.600 -0.019 0.000 1.095 211 E CA 0.256 56.673 56.400 0.030 0.000 0.888 211 E CB 1.308 31.047 29.700 0.064 0.000 1.041 211 E HN 0.681 nan 8.360 nan 0.000 0.414 212 A N 2.617 125.410 122.820 -0.046 0.000 2.423 212 A HA 0.752 5.086 4.320 0.023 0.000 0.304 212 A C -0.331 177.206 177.584 -0.079 0.000 1.104 212 A CA -0.577 51.433 52.037 -0.046 0.000 0.757 212 A CB 1.459 20.446 19.000 -0.021 0.000 1.313 212 A HN 0.582 nan 8.150 nan 0.000 0.423 213 S N -0.614 115.045 115.700 -0.069 0.000 2.618 213 S HA 0.719 5.203 4.470 0.023 0.000 0.277 213 S C -1.021 173.508 174.600 -0.118 0.000 1.138 213 S CA -0.695 57.428 58.200 -0.128 0.000 0.844 213 S CB 1.119 64.253 63.200 -0.111 0.000 1.127 213 S HN 0.943 nan 8.310 nan 0.000 0.474 214 V N 1.630 121.425 119.914 -0.199 0.000 2.465 214 V HA 0.469 4.603 4.120 0.023 0.000 0.279 214 V C -0.455 175.563 176.094 -0.126 0.000 1.045 214 V CA -0.527 61.643 62.300 -0.216 0.000 0.938 214 V CB 1.426 32.980 31.823 -0.449 0.000 0.986 214 V HN 0.763 nan 8.190 nan 0.000 0.467 215 V N 4.264 124.139 119.914 -0.065 0.000 2.370 215 V HA 0.301 4.435 4.120 0.023 0.000 0.283 215 V C 0.487 176.556 176.094 -0.040 0.000 1.023 215 V CA -0.212 62.059 62.300 -0.049 0.000 0.857 215 V CB 1.704 33.507 31.823 -0.033 0.000 0.985 215 V HN 0.916 nan 8.190 nan 0.000 0.443 216 S N 3.918 119.587 115.700 -0.053 0.000 2.562 216 S HA 0.484 4.968 4.470 0.023 0.000 0.281 216 S C 0.137 174.704 174.600 -0.054 0.000 1.333 216 S CA 0.060 58.229 58.200 -0.051 0.000 1.052 216 S CB 0.443 63.609 63.200 -0.056 0.000 0.884 216 S HN 1.189 nan 8.310 nan 0.000 0.506 217 S N 4.411 120.068 115.700 -0.072 0.000 2.537 217 S HA 0.535 5.019 4.470 0.023 0.000 0.270 217 S C -1.351 173.136 174.600 -0.188 0.000 1.142 217 S CA -0.980 57.152 58.200 -0.113 0.000 0.870 217 S CB 0.916 64.057 63.200 -0.099 0.000 1.112 217 S HN 0.541 nan 8.310 nan 0.000 0.466 218 L N 2.591 123.651 121.223 -0.272 0.000 2.360 218 L HA 0.647 5.001 4.340 0.023 0.000 0.276 218 L C -0.558 176.022 176.870 -0.484 0.000 1.121 218 L CA 0.867 55.418 54.840 -0.482 0.000 0.845 218 L CB 0.627 42.315 42.059 -0.618 0.000 1.143 218 L HN 0.917 nan 8.230 nan 0.000 0.452 219 D N 3.389 123.455 120.400 -0.557 0.000 2.375 219 D HA 0.155 4.809 4.640 0.023 0.000 0.241 219 D C 0.235 176.304 176.300 -0.385 0.000 1.361 219 D CA -0.289 53.510 54.000 -0.334 0.000 0.995 219 D CB 0.435 41.129 40.800 -0.176 0.000 1.312 219 D HN 0.295 nan 8.370 nan 0.000 0.576 220 F N 2.645 122.528 119.950 -0.112 0.000 2.558 220 F HA 0.152 4.694 4.527 0.024 0.000 0.298 220 F C 1.947 177.657 175.800 -0.151 0.000 1.119 220 F CA 0.178 58.101 58.000 -0.127 0.000 1.451 220 F CB -0.076 38.842 39.000 -0.137 0.000 1.091 220 F HN 0.264 nan 8.300 nan 0.000 0.563 221 K N 0.140 120.526 120.400 -0.025 0.000 1.699 221 K HA -0.335 3.999 4.320 0.023 0.000 0.127 221 K C 1.133 177.540 176.600 -0.322 0.000 1.157 221 K CA 1.891 58.013 56.287 -0.275 0.000 0.341 221 K CB -1.369 30.952 32.500 -0.297 0.000 0.645 221 K HN 0.371 nan 8.250 nan 0.000 0.848 222 D N 1.264 121.475 120.400 -0.316 0.000 2.347 222 D HA -0.096 4.558 4.640 0.023 0.000 0.215 222 D C 0.428 176.630 176.300 -0.164 0.000 0.976 222 D CA 0.754 54.595 54.000 -0.264 0.000 0.884 222 D CB -0.262 40.389 40.800 -0.248 0.000 0.915 222 D HN 0.300 nan 8.370 nan 0.000 0.526 223 D N 1.649 121.991 120.400 -0.097 0.000 2.608 223 D HA -0.004 4.650 4.640 0.023 0.000 0.224 223 D C 1.838 178.061 176.300 -0.128 0.000 1.123 223 D CA -0.221 53.745 54.000 -0.057 0.000 1.030 223 D CB 0.725 41.544 40.800 0.032 0.000 1.093 223 D HN 0.033 nan 8.370 nan 0.000 0.497 224 V N 0.870 120.632 119.914 -0.254 0.000 2.515 224 V HA -0.152 3.982 4.120 0.023 0.000 0.250 224 V C 2.200 178.021 176.094 -0.455 0.000 1.058 224 V CA 1.685 63.674 62.300 -0.518 0.000 1.064 224 V CB -0.624 30.634 31.823 -0.940 0.000 0.675 224 V HN 0.347 nan 8.190 nan 0.000 0.461 225 S N 0.283 115.847 115.700 -0.228 0.000 2.368 225 S HA -0.209 4.275 4.470 0.023 0.000 0.225 225 S C 2.116 176.652 174.600 -0.107 0.000 1.030 225 S CA 1.933 60.079 58.200 -0.090 0.000 0.999 225 S CB -0.360 62.832 63.200 -0.013 0.000 0.844 225 S HN 0.725 nan 8.310 nan 0.000 0.459 226 K N 0.133 120.463 120.400 -0.117 0.000 2.057 226 K HA -0.019 4.315 4.320 0.023 0.000 0.206 226 K C 2.322 178.606 176.600 -0.526 0.000 1.050 226 K CA 1.043 57.257 56.287 -0.121 0.000 0.935 226 K CB -0.729 31.828 32.500 0.095 0.000 0.715 226 K HN 0.501 nan 8.250 nan 0.000 0.439 227 G N 1.597 109.876 108.800 -0.868 0.000 2.446 227 G HA2 -0.344 3.630 3.960 0.023 0.000 0.217 227 G HA3 -0.344 3.630 3.960 0.023 0.000 0.217 227 G C 1.171 175.699 174.900 -0.620 0.000 1.168 227 G CA 1.458 45.748 45.100 -1.349 0.000 0.771 227 G HN 0.358 nan 8.290 nan 0.000 0.551 228 D N 0.061 120.288 120.400 -0.289 0.000 2.144 228 D HA -0.053 4.601 4.640 0.023 0.000 0.200 228 D C 2.597 178.818 176.300 -0.132 0.000 0.978 228 D CA 1.385 55.358 54.000 -0.045 0.000 0.833 228 D CB -0.139 40.826 40.800 0.276 0.000 0.961 228 D HN 0.234 nan 8.370 nan 0.000 0.470 229 S N -0.736 114.894 115.700 -0.117 0.000 2.368 229 S HA -0.113 4.371 4.470 0.023 0.000 0.225 229 S C 1.429 175.983 174.600 -0.077 0.000 1.030 229 S CA 0.978 59.141 58.200 -0.063 0.000 0.999 229 S CB -0.543 62.645 63.200 -0.019 0.000 0.844 229 S HN 0.553 nan 8.310 nan 0.000 0.459 230 W N 2.340 123.455 121.300 -0.309 0.000 2.355 230 W HA -0.063 4.611 4.660 0.024 0.000 0.309 230 W C 2.312 178.670 176.519 -0.268 0.000 1.206 230 W CA 1.453 58.664 57.345 -0.224 0.000 1.284 230 W CB -1.010 28.324 29.460 -0.210 0.000 1.145 230 W HN 0.267 nan 8.180 nan 0.000 0.502 231 G N 0.454 109.055 108.800 -0.332 0.000 2.446 231 G HA2 -0.317 3.657 3.960 0.023 0.000 0.217 231 G HA3 -0.317 3.657 3.960 0.023 0.000 0.217 231 G C 1.476 176.114 174.900 -0.437 0.000 1.168 231 G CA 1.341 45.924 45.100 -0.861 0.000 0.771 231 G HN 0.295 nan 8.290 nan 0.000 0.551 232 K N 0.468 120.709 120.400 -0.264 0.000 2.057 232 K HA 0.102 4.436 4.320 0.023 0.000 0.207 232 K C 2.929 179.476 176.600 -0.088 0.000 1.049 232 K CA 0.951 57.227 56.287 -0.018 0.000 0.931 232 K CB -0.209 32.310 32.500 0.032 0.000 0.714 232 K HN 0.267 nan 8.250 nan 0.000 0.440 233 A N 1.593 124.295 122.820 -0.198 0.000 1.933 233 A HA -0.153 4.181 4.320 0.023 0.000 0.218 233 A C 1.663 179.048 177.584 -0.332 0.000 1.175 233 A CA 1.510 53.411 52.037 -0.227 0.000 0.628 233 A CB -0.329 18.529 19.000 -0.237 0.000 0.814 233 A HN 0.284 nan 8.150 nan 0.000 0.444 234 N N -2.423 115.960 118.700 -0.530 0.000 2.373 234 N HA 0.052 4.806 4.740 0.023 0.000 0.181 234 N C -0.096 174.916 175.510 -0.830 0.000 1.082 234 N CA 0.695 53.305 53.050 -0.734 0.000 0.885 234 N CB 0.265 38.063 38.487 -1.148 0.000 0.977 234 N HN 0.622 nan 8.380 nan 0.000 0.462 235 Y N -0.588 119.599 120.300 -0.188 0.000 2.672 235 Y HA 0.286 4.850 4.550 0.023 0.000 0.252 235 Y C 1.148 177.125 175.900 0.129 0.000 1.132 235 Y CA -0.511 57.579 58.100 -0.016 0.000 1.228 235 Y CB 0.207 38.625 38.460 -0.070 0.000 1.310 235 Y HN -0.147 nan 8.280 nan 0.000 0.549 236 N N 0.955 119.728 118.700 0.123 0.000 2.289 236 N HA -0.132 4.622 4.740 0.023 0.000 0.184 236 N C 0.719 176.299 175.510 0.117 0.000 1.016 236 N CA 1.933 55.053 53.050 0.117 0.000 0.872 236 N CB -0.049 38.464 38.487 0.044 0.000 0.973 236 N HN 0.558 nan 8.380 nan 0.000 0.433 237 D N -2.540 117.921 120.400 0.102 0.000 2.398 237 D HA -0.011 4.643 4.640 0.023 0.000 0.210 237 D C 1.522 177.903 176.300 0.135 0.000 1.094 237 D CA -0.382 53.664 54.000 0.078 0.000 0.839 237 D CB -0.856 39.958 40.800 0.023 0.000 0.963 237 D HN 0.199 nan 8.370 nan 0.000 0.506 238 W N 1.873 123.184 121.300 0.019 0.000 2.338 238 W HA -0.189 4.485 4.660 0.024 0.000 0.304 238 W C 2.335 178.886 176.519 0.053 0.000 1.212 238 W CA 2.047 59.430 57.345 0.063 0.000 1.264 238 W CB -0.501 29.085 29.460 0.211 0.000 1.142 238 W HN 0.019 nan 8.180 nan 0.000 0.512 239 S N 0.591 116.260 115.700 -0.052 0.000 2.365 239 S HA -0.277 4.207 4.470 0.023 0.000 0.225 239 S C 1.781 176.268 174.600 -0.189 0.000 1.039 239 S CA 1.963 60.022 58.200 -0.234 0.000 1.033 239 S CB -0.711 62.445 63.200 -0.073 0.000 0.887 239 S HN 0.378 nan 8.310 nan 0.000 0.447 240 N N 0.884 119.534 118.700 -0.083 0.000 2.453 240 N HA 0.008 4.762 4.740 0.023 0.000 0.183 240 N C 1.351 176.817 175.510 -0.073 0.000 1.041 240 N CA 0.788 53.799 53.050 -0.064 0.000 0.900 240 N CB -0.175 38.297 38.487 -0.024 0.000 0.961 240 N HN 0.562 nan 8.380 nan 0.000 0.443 241 K N -0.161 120.184 120.400 -0.092 0.000 2.400 241 K HA 0.181 4.516 4.320 0.023 0.000 0.194 241 K C 0.387 176.913 176.600 -0.124 0.000 1.033 241 K CA 0.078 56.323 56.287 -0.069 0.000 1.021 241 K CB 0.435 32.937 32.500 0.004 0.000 0.808 241 K HN 0.070 nan 8.250 nan 0.000 0.505 242 L N 1.817 122.902 121.223 -0.230 0.000 2.418 242 L HA 0.135 4.489 4.340 0.023 0.000 0.265 242 L C 0.879 177.661 176.870 -0.146 0.000 1.143 242 L CA -0.707 53.988 54.840 -0.242 0.000 0.809 242 L CB 0.685 42.502 42.059 -0.402 0.000 1.124 242 L HN 0.131 nan 8.230 nan 0.000 0.456 243 T N -1.561 112.927 114.554 -0.109 0.000 2.860 243 T HA 0.172 4.536 4.350 0.023 0.000 0.299 243 T C -1.878 172.771 174.700 -0.085 0.000 1.045 243 T CA -1.488 60.566 62.100 -0.076 0.000 1.071 243 T CB 1.084 69.922 68.868 -0.050 0.000 0.985 243 T HN 0.358 nan 8.240 nan 0.000 0.537 244 P HA -0.101 nan 4.420 nan 0.000 0.216 244 P C 1.401 178.667 177.300 -0.057 0.000 1.153 244 P CA 0.970 64.034 63.100 -0.060 0.000 0.858 244 P CB -0.067 31.607 31.700 -0.042 0.000 0.789 245 N N -0.312 118.361 118.700 -0.046 0.000 2.104 245 N HA -0.171 4.583 4.740 0.023 0.000 0.190 245 N C 1.659 177.140 175.510 -0.049 0.000 1.024 245 N CA 1.331 54.358 53.050 -0.037 0.000 0.853 245 N CB -0.720 37.752 38.487 -0.024 0.000 1.008 245 N HN 0.343 nan 8.380 nan 0.000 0.424 246 E N 0.091 120.251 120.200 -0.067 0.000 2.051 246 E HA -0.132 4.233 4.350 0.023 0.000 0.192 246 E C 1.883 178.405 176.600 -0.131 0.000 0.991 246 E CA 0.550 56.895 56.400 -0.092 0.000 0.799 246 E CB -0.170 29.462 29.700 -0.112 0.000 0.748 246 E HN 0.106 nan 8.360 nan 0.000 0.449 247 L N 1.042 122.172 121.223 -0.154 0.000 2.042 247 L HA -0.181 4.173 4.340 0.023 0.000 0.210 247 L C 2.185 178.997 176.870 -0.097 0.000 1.076 247 L CA 2.114 56.854 54.840 -0.166 0.000 0.749 247 L CB -0.711 41.257 42.059 -0.153 0.000 0.893 247 L HN 0.073 nan 8.230 nan 0.000 0.432 248 A N -0.945 121.835 122.820 -0.067 0.000 1.908 248 A HA -0.228 4.106 4.320 0.023 0.000 0.218 248 A C 1.989 179.559 177.584 -0.024 0.000 1.181 248 A CA 2.023 54.037 52.037 -0.039 0.000 0.627 248 A CB -0.795 18.186 19.000 -0.031 0.000 0.818 248 A HN 0.539 nan 8.150 nan 0.000 0.445 249 D N -0.647 119.736 120.400 -0.028 0.000 2.162 249 D HA -0.035 4.619 4.640 0.023 0.000 0.203 249 D C 2.043 178.346 176.300 0.004 0.000 0.967 249 D CA 1.063 55.058 54.000 -0.007 0.000 0.840 249 D CB -0.354 40.438 40.800 -0.012 0.000 0.972 249 D HN 0.194 nan 8.370 nan 0.000 0.482 250 V N 1.643 121.536 119.914 -0.035 0.000 2.343 250 V HA -0.223 3.911 4.120 0.023 0.000 0.247 250 V C 2.122 178.251 176.094 0.057 0.000 1.051 250 V CA 1.374 63.665 62.300 -0.014 0.000 1.036 250 V CB -0.420 31.364 31.823 -0.064 0.000 0.654 250 V HN 0.190 nan 8.190 nan 0.000 0.451 251 N N 0.382 119.095 118.700 0.021 0.000 2.069 251 N HA -0.183 4.571 4.740 0.023 0.000 0.191 251 N C 1.577 177.123 175.510 0.061 0.000 1.031 251 N CA 1.834 54.906 53.050 0.037 0.000 0.852 251 N CB -0.466 38.024 38.487 0.005 0.000 1.018 251 N HN 0.477 nan 8.380 nan 0.000 0.423 252 D N -0.130 120.303 120.400 0.054 0.000 2.117 252 D HA -0.152 4.502 4.640 0.023 0.000 0.197 252 D C 1.844 178.198 176.300 0.090 0.000 0.987 252 D CA 0.646 54.676 54.000 0.051 0.000 0.829 252 D CB -0.486 40.333 40.800 0.031 0.000 0.961 252 D HN 0.343 nan 8.370 nan 0.000 0.460 253 Y N 1.053 121.358 120.300 0.008 0.000 2.097 253 Y HA -0.239 4.325 4.550 0.023 0.000 0.282 253 Y C 2.441 178.427 175.900 0.143 0.000 1.152 253 Y CA 1.737 59.868 58.100 0.051 0.000 1.136 253 Y CB -0.215 38.221 38.460 -0.039 0.000 0.975 253 Y HN -0.124 nan 8.280 nan 0.000 0.498 254 M N -0.378 119.392 119.600 0.285 0.000 2.213 254 M HA -0.215 4.279 4.480 0.023 0.000 0.263 254 M C 1.758 178.139 176.300 0.134 0.000 1.062 254 M CA 1.658 57.078 55.300 0.200 0.000 1.105 254 M CB -0.267 32.419 32.600 0.143 0.000 1.385 254 M HN 0.142 nan 8.290 nan 0.000 0.417 255 R N 0.011 120.561 120.500 0.084 0.000 2.319 255 R HA 0.077 4.431 4.340 0.023 0.000 0.204 255 R C 1.052 177.348 176.300 -0.006 0.000 0.954 255 R CA 0.549 56.672 56.100 0.038 0.000 1.066 255 R CB 0.023 30.333 30.300 0.016 0.000 0.991 255 R HN 0.628 nan 8.270 nan 0.000 0.486 256 G N -1.043 107.738 108.800 -0.032 0.000 2.229 256 G HA2 -0.210 3.765 3.960 0.023 0.000 0.189 256 G HA3 -0.210 3.765 3.960 0.023 0.000 0.189 256 G C 0.870 175.523 174.900 -0.411 0.000 1.000 256 G CA -0.235 44.697 45.100 -0.279 0.000 0.663 256 G HN 0.421 nan 8.290 nan 0.000 0.493 257 G N 0.636 109.301 108.800 -0.225 0.000 2.559 257 G HA2 0.102 4.076 3.960 0.023 0.000 0.216 257 G HA3 0.102 4.076 3.960 0.023 0.000 0.216 257 G C 1.396 176.147 174.900 -0.248 0.000 1.126 257 G CA 1.728 46.721 45.100 -0.179 0.000 0.778 257 G HN 1.091 nan 8.290 nan 0.000 0.543 258 Y N 0.494 120.505 120.300 -0.482 0.000 2.293 258 Y HA -0.024 4.540 4.550 0.023 0.000 0.291 258 Y C 2.510 178.280 175.900 -0.216 0.000 1.137 258 Y CA 1.270 58.938 58.100 -0.721 0.000 1.202 258 Y CB -1.059 36.554 38.460 -1.410 0.000 0.990 258 Y HN 0.049 nan 8.280 nan 0.000 0.537 259 T N 1.146 115.340 114.554 -0.601 0.000 2.674 259 T HA -0.203 4.161 4.350 0.023 0.000 0.265 259 T C 2.315 176.970 174.700 -0.075 0.000 1.039 259 T CA 1.886 63.812 62.100 -0.290 0.000 1.150 259 T CB -0.880 67.760 68.868 -0.381 0.000 0.864 259 T HN 0.559 nan 8.240 nan 0.000 0.427 260 A N 1.083 123.847 122.820 -0.094 0.000 1.883 260 A HA -0.052 4.282 4.320 0.023 0.000 0.217 260 A C 2.350 179.991 177.584 0.094 0.000 1.186 260 A CA 1.408 53.439 52.037 -0.009 0.000 0.624 260 A CB -0.894 18.077 19.000 -0.049 0.000 0.822 260 A HN 0.519 nan 8.150 nan 0.000 0.444 261 I N -0.118 120.528 120.570 0.127 0.000 2.202 261 I HA -0.237 3.947 4.170 0.023 0.000 0.242 261 I C 2.081 178.410 176.117 0.354 0.000 1.091 261 I CA 1.253 62.719 61.300 0.277 0.000 1.368 261 I CB -0.346 37.877 38.000 0.372 0.000 1.058 261 I HN 0.294 nan 8.210 nan 0.000 0.410 262 N N 0.707 119.597 118.700 0.317 0.000 2.250 262 N HA -0.099 4.655 4.740 0.023 0.000 0.181 262 N C 1.550 177.183 175.510 0.204 0.000 1.017 262 N CA 0.889 54.121 53.050 0.303 0.000 0.866 262 N CB -0.505 38.190 38.487 0.346 0.000 0.985 262 N HN 0.298 nan 8.380 nan 0.000 0.429 263 N N 0.522 119.324 118.700 0.171 0.000 2.166 263 N HA -0.168 4.586 4.740 0.023 0.000 0.186 263 N C 1.632 177.232 175.510 0.149 0.000 1.019 263 N CA 0.627 53.754 53.050 0.128 0.000 0.856 263 N CB -0.572 37.972 38.487 0.095 0.000 0.993 263 N HN 0.368 nan 8.380 nan 0.000 0.426 264 Y N 1.340 121.676 120.300 0.059 0.000 2.200 264 Y HA -0.022 4.542 4.550 0.024 0.000 0.290 264 Y C 2.083 178.017 175.900 0.056 0.000 1.137 264 Y CA 1.228 59.359 58.100 0.052 0.000 1.163 264 Y CB -0.398 38.095 38.460 0.056 0.000 0.988 264 Y HN -0.034 nan 8.280 nan 0.000 0.518 265 L N -0.585 120.644 121.223 0.010 0.000 2.072 265 L HA -0.181 4.174 4.340 0.023 0.000 0.205 265 L C 2.404 179.234 176.870 -0.066 0.000 1.079 265 L CA 1.267 56.057 54.840 -0.082 0.000 0.752 265 L CB -0.477 41.611 42.059 0.048 0.000 0.906 265 L HN 0.220 nan 8.230 nan 0.000 0.436 266 I N -0.292 120.278 120.570 -0.000 0.000 2.226 266 I HA -0.283 3.901 4.170 0.023 0.000 0.245 266 I C 2.454 178.550 176.117 -0.036 0.000 1.100 266 I CA 1.649 62.942 61.300 -0.011 0.000 1.374 266 I CB -0.248 37.763 38.000 0.018 0.000 1.057 266 I HN 0.309 nan 8.210 nan 0.000 0.413 267 S N 0.270 115.947 115.700 -0.038 0.000 2.650 267 S HA -0.033 4.451 4.470 0.023 0.000 0.219 267 S C 1.020 175.571 174.600 -0.083 0.000 0.960 267 S CA 0.400 58.575 58.200 -0.041 0.000 0.925 267 S CB -0.480 62.715 63.200 -0.009 0.000 0.775 267 S HN 0.579 nan 8.310 nan 0.000 0.525 268 N N 0.516 119.137 118.700 -0.132 0.000 2.747 268 N HA -0.149 4.605 4.740 0.023 0.000 0.249 268 N C 0.762 176.139 175.510 -0.221 0.000 1.107 268 N CA 0.899 53.855 53.050 -0.157 0.000 0.707 268 N CB -1.681 36.754 38.487 -0.087 0.000 1.054 268 N HN 0.524 nan 8.380 nan 0.000 0.555 269 G N 0.035 108.602 108.800 -0.388 0.000 2.513 269 G HA2 -0.242 3.732 3.960 0.023 0.000 0.219 269 G HA3 -0.242 3.732 3.960 0.023 0.000 0.219 269 G C -0.712 173.982 174.900 -0.344 0.000 1.160 269 G CA 1.134 45.973 45.100 -0.434 0.000 0.767 269 G HN 0.488 nan 8.290 nan 0.000 0.571 270 P HA -0.037 nan 4.420 nan 0.000 0.220 270 P C 1.769 179.058 177.300 -0.017 0.000 1.144 270 P CA 0.818 63.859 63.100 -0.098 0.000 0.800 270 P CB 0.053 31.694 31.700 -0.097 0.000 0.772 271 V N 0.208 120.088 119.914 -0.058 0.000 2.403 271 V HA -0.086 4.048 4.120 0.023 0.000 0.239 271 V C 1.965 178.057 176.094 -0.004 0.000 1.041 271 V CA 2.008 64.296 62.300 -0.021 0.000 1.051 271 V CB -1.194 30.611 31.823 -0.031 0.000 0.704 271 V HN 0.195 nan 8.190 nan 0.000 0.472 272 N N -0.495 118.196 118.700 -0.015 0.000 2.422 272 N HA -0.002 4.752 4.740 0.023 0.000 0.181 272 N C 0.507 176.035 175.510 0.030 0.000 1.080 272 N CA 0.566 53.618 53.050 0.004 0.000 0.893 272 N CB -0.057 38.427 38.487 -0.005 0.000 0.973 272 N HN 0.426 nan 8.380 nan 0.000 0.456 273 N N -0.118 118.617 118.700 0.057 0.000 2.679 273 N HA 0.254 5.008 4.740 0.023 0.000 0.240 273 N C -3.073 172.557 175.510 0.201 0.000 1.537 273 N CA -1.018 52.096 53.050 0.106 0.000 0.793 273 N CB 0.787 39.339 38.487 0.109 0.000 1.391 273 N HN -0.033 nan 8.380 nan 0.000 0.524 274 P HA 0.091 nan 4.420 nan 0.000 0.264 274 P C -0.541 176.869 177.300 0.184 0.000 1.183 274 P CA 0.268 63.502 63.100 0.222 0.000 0.763 274 P CB 0.445 32.219 31.700 0.124 0.000 0.807 275 N N 4.122 122.924 118.700 0.169 0.000 2.623 275 N HA 0.229 4.983 4.740 0.023 0.000 0.256 275 N C -2.104 173.360 175.510 -0.076 0.000 1.045 275 N CA -2.355 50.636 53.050 -0.099 0.000 0.863 275 N CB 1.093 39.317 38.487 -0.439 0.000 1.182 275 N HN 0.050 nan 8.380 nan 0.000 0.523 276 P HA -0.100 nan 4.420 nan 0.000 0.219 276 P C 0.968 178.259 177.300 -0.015 0.000 1.146 276 P CA 1.036 64.140 63.100 0.008 0.000 0.808 276 P CB 0.682 32.389 31.700 0.011 0.000 0.779 277 E N -0.801 119.368 120.200 -0.051 0.000 2.047 277 E HA -0.144 4.220 4.350 0.023 0.000 0.191 277 E C 1.736 178.297 176.600 -0.065 0.000 0.987 277 E CA 0.797 57.166 56.400 -0.052 0.000 0.799 277 E CB -0.436 29.226 29.700 -0.064 0.000 0.752 277 E HN -0.031 nan 8.360 nan 0.000 0.449 278 L N 1.641 122.776 121.223 -0.147 0.000 2.083 278 L HA -0.178 4.177 4.340 0.023 0.000 0.209 278 L C 1.772 178.632 176.870 -0.017 0.000 1.083 278 L CA 1.632 56.373 54.840 -0.165 0.000 0.752 278 L CB -0.635 41.119 42.059 -0.508 0.000 0.899 278 L HN 0.161 nan 8.230 nan 0.000 0.433 279 D N -1.204 119.210 120.400 0.025 0.000 2.144 279 D HA -0.135 4.519 4.640 0.023 0.000 0.199 279 D C 2.269 178.617 176.300 0.080 0.000 0.984 279 D CA 1.332 55.405 54.000 0.120 0.000 0.834 279 D CB 0.037 40.915 40.800 0.131 0.000 0.955 279 D HN 0.222 nan 8.370 nan 0.000 0.465 280 S N 0.304 116.031 115.700 0.046 0.000 2.387 280 S HA -0.075 4.409 4.470 0.023 0.000 0.226 280 S C 1.804 176.429 174.600 0.042 0.000 1.026 280 S CA 0.722 58.946 58.200 0.039 0.000 0.972 280 S CB 0.131 63.343 63.200 0.021 0.000 0.814 280 S HN 0.272 nan 8.310 nan 0.000 0.477 281 K N 0.968 121.393 120.400 0.041 0.000 2.026 281 K HA 0.005 4.339 4.320 0.023 0.000 0.208 281 K C 1.937 178.584 176.600 0.078 0.000 1.048 281 K CA 1.213 57.530 56.287 0.049 0.000 0.929 281 K CB -0.351 32.182 32.500 0.055 0.000 0.713 281 K HN 0.302 nan 8.250 nan 0.000 0.439 282 I N 0.990 121.634 120.570 0.123 0.000 2.163 282 I HA -0.302 3.882 4.170 0.023 0.000 0.243 282 I C 2.234 178.428 176.117 0.127 0.000 1.085 282 I CA 1.386 62.789 61.300 0.172 0.000 1.347 282 I CB -0.509 37.533 38.000 0.070 0.000 1.044 282 I HN 0.195 nan 8.210 nan 0.000 0.408 283 T N 0.589 115.199 114.554 0.093 0.000 2.684 283 T HA -0.167 4.197 4.350 0.023 0.000 0.267 283 T C 1.759 176.519 174.700 0.100 0.000 1.036 283 T CA 1.527 63.690 62.100 0.106 0.000 1.148 283 T CB -0.335 68.584 68.868 0.085 0.000 0.863 283 T HN 0.282 nan 8.240 nan 0.000 0.436 284 N N 0.942 119.681 118.700 0.065 0.000 2.120 284 N HA 0.033 4.787 4.740 0.023 0.000 0.188 284 N C 1.878 177.405 175.510 0.029 0.000 1.024 284 N CA 0.911 53.982 53.050 0.036 0.000 0.852 284 N CB -0.379 38.113 38.487 0.008 0.000 1.003 284 N HN 0.403 nan 8.380 nan 0.000 0.424 285 I N 1.168 121.743 120.570 0.009 0.000 2.202 285 I HA -0.222 3.962 4.170 0.023 0.000 0.242 285 I C 2.434 178.597 176.117 0.075 0.000 1.091 285 I CA 0.962 62.211 61.300 -0.086 0.000 1.368 285 I CB -0.293 37.433 38.000 -0.457 0.000 1.058 285 I HN 0.207 nan 8.210 nan 0.000 0.410 286 E N 1.413 121.767 120.200 0.257 0.000 2.070 286 E HA -0.297 4.067 4.350 0.023 0.000 0.197 286 E C 1.906 178.636 176.600 0.216 0.000 1.004 286 E CA 1.895 58.501 56.400 0.342 0.000 0.805 286 E CB -0.004 29.930 29.700 0.391 0.000 0.744 286 E HN 0.422 nan 8.360 nan 0.000 0.451 287 N N 0.375 119.170 118.700 0.158 0.000 2.166 287 N HA -0.132 4.622 4.740 0.023 0.000 0.186 287 N C 1.641 177.237 175.510 0.143 0.000 1.019 287 N CA 1.348 54.472 53.050 0.125 0.000 0.856 287 N CB -0.564 37.973 38.487 0.083 0.000 0.993 287 N HN 0.315 nan 8.380 nan 0.000 0.426 288 A N 1.102 124.007 122.820 0.142 0.000 1.902 288 A HA -0.058 4.276 4.320 0.023 0.000 0.217 288 A C 2.281 180.157 177.584 0.486 0.000 1.181 288 A CA 0.965 53.132 52.037 0.216 0.000 0.623 288 A CB -0.705 18.363 19.000 0.113 0.000 0.818 288 A HN 0.238 nan 8.150 nan 0.000 0.443 289 L N -1.265 120.163 121.223 0.341 0.000 2.291 289 L HA -0.093 4.261 4.340 0.023 0.000 0.214 289 L C 2.232 179.226 176.870 0.207 0.000 1.120 289 L CA 1.173 56.163 54.840 0.250 0.000 0.799 289 L CB -0.262 41.896 42.059 0.164 0.000 0.925 289 L HN 0.325 nan 8.230 nan 0.000 0.446 290 K N -0.586 119.935 120.400 0.202 0.000 2.400 290 K HA -0.056 4.278 4.320 0.023 0.000 0.194 290 K C 2.023 178.724 176.600 0.168 0.000 1.033 290 K CA 0.016 56.395 56.287 0.153 0.000 1.021 290 K CB 0.199 32.771 32.500 0.120 0.000 0.808 290 K HN -0.020 nan 8.250 nan 0.000 0.505 291 R N 1.871 122.515 120.500 0.240 0.000 2.075 291 R HA -0.082 4.272 4.340 0.023 0.000 0.232 291 R C 0.196 176.637 176.300 0.235 0.000 1.126 291 R CA 1.432 57.672 56.100 0.234 0.000 0.963 291 R CB 0.124 30.589 30.300 0.274 0.000 0.858 291 R HN -0.078 nan 8.270 nan 0.000 0.435 292 E N 0.106 120.488 120.200 0.303 0.000 2.873 292 E HA 0.319 4.683 4.350 0.023 0.000 0.232 292 E C -2.595 174.108 176.600 0.172 0.000 1.123 292 E CA -2.869 53.647 56.400 0.193 0.000 0.809 292 E CB 0.996 30.817 29.700 0.201 0.000 1.366 292 E HN 0.004 nan 8.360 nan 0.000 0.400 293 P HA 0.022 nan 4.420 nan 0.000 0.267 293 P C -0.069 177.325 177.300 0.156 0.000 1.200 293 P CA -0.289 62.885 63.100 0.123 0.000 0.772 293 P CB 0.422 32.171 31.700 0.082 0.000 0.855 294 I N 5.394 126.077 120.570 0.188 0.000 2.943 294 I HA -0.092 4.092 4.170 0.023 0.000 0.296 294 I C -1.077 175.153 176.117 0.188 0.000 1.220 294 I CA -0.772 60.678 61.300 0.251 0.000 1.409 294 I CB -0.258 37.861 38.000 0.198 0.000 1.374 294 I HN 0.355 nan 8.210 nan 0.000 0.545 295 P HA 0.001 nan 4.420 nan 0.000 0.240 295 P C 0.533 177.917 177.300 0.141 0.000 1.190 295 P CA 0.627 63.807 63.100 0.133 0.000 0.781 295 P CB 0.691 32.444 31.700 0.088 0.000 0.931 296 T N -0.318 114.349 114.554 0.188 0.000 2.894 296 T HA 0.321 4.685 4.350 0.023 0.000 0.309 296 T C -0.907 173.829 174.700 0.060 0.000 1.208 296 T CA -0.732 61.438 62.100 0.118 0.000 1.016 296 T CB 0.541 69.496 68.868 0.146 0.000 1.192 296 T HN -0.302 nan 8.240 nan 0.000 0.491 297 N N 2.391 121.093 118.700 0.003 0.000 2.365 297 N HA 0.287 5.041 4.740 0.023 0.000 0.265 297 N C -0.701 174.755 175.510 -0.089 0.000 1.288 297 N CA 0.133 53.162 53.050 -0.036 0.000 0.869 297 N CB 0.158 38.617 38.487 -0.047 0.000 1.071 297 N HN 0.516 nan 8.380 nan 0.000 0.480 298 L N 1.849 123.014 121.223 -0.097 0.000 2.431 298 L HA 0.473 4.827 4.340 0.023 0.000 0.266 298 L C -0.596 176.180 176.870 -0.156 0.000 0.978 298 L CA -0.367 54.371 54.840 -0.171 0.000 0.822 298 L CB 2.101 44.055 42.059 -0.176 0.000 1.310 298 L HN 0.353 nan 8.230 nan 0.000 0.409 299 T N 4.702 119.138 114.554 -0.197 0.000 2.767 299 T HA 0.670 5.034 4.350 0.023 0.000 0.288 299 T C -0.243 174.291 174.700 -0.278 0.000 0.963 299 T CA -0.241 61.708 62.100 -0.252 0.000 1.019 299 T CB 1.065 69.779 68.868 -0.255 0.000 0.923 299 T HN 0.626 nan 8.240 nan 0.000 0.468 300 V N 1.195 120.884 119.914 -0.375 0.000 3.155 300 V HA 0.811 4.945 4.120 0.023 0.000 0.313 300 V C -1.832 173.920 176.094 -0.570 0.000 1.162 300 V CA -1.280 60.849 62.300 -0.285 0.000 1.048 300 V CB 1.640 33.409 31.823 -0.090 0.000 1.092 300 V HN 0.779 nan 8.190 nan 0.000 0.447 301 Y N 0.290 120.547 120.300 -0.072 0.000 2.386 301 Y HA 0.751 5.316 4.550 0.024 0.000 0.334 301 Y C 0.003 175.808 175.900 -0.160 0.000 1.002 301 Y CA -0.565 57.476 58.100 -0.099 0.000 1.068 301 Y CB 2.082 40.498 38.460 -0.073 0.000 1.203 301 Y HN 0.822 nan 8.280 nan 0.000 0.443 302 R N 3.362 123.815 120.500 -0.077 0.000 2.494 302 R HA 0.556 4.910 4.340 0.023 0.000 0.305 302 R C -0.998 175.193 176.300 -0.182 0.000 0.959 302 R CA -0.919 55.072 56.100 -0.182 0.000 0.864 302 R CB 0.918 31.097 30.300 -0.201 0.000 1.159 302 R HN 0.603 nan 8.270 nan 0.000 0.446 303 R N 2.703 122.986 120.500 -0.362 0.000 2.196 303 R HA 0.238 4.592 4.340 0.023 0.000 0.340 303 R C -0.760 175.494 176.300 -0.077 0.000 1.043 303 R CA -0.360 55.592 56.100 -0.248 0.000 0.883 303 R CB 1.344 31.410 30.300 -0.390 0.000 1.078 303 R HN 0.529 nan 8.270 nan 0.000 0.462 304 S N 0.886 116.624 115.700 0.064 0.000 2.508 304 S HA 0.529 5.013 4.470 0.023 0.000 0.284 304 S C 0.583 175.329 174.600 0.242 0.000 1.192 304 S CA -0.668 57.647 58.200 0.193 0.000 1.070 304 S CB 1.937 65.377 63.200 0.400 0.000 1.004 304 S HN 0.702 nan 8.310 nan 0.000 0.493 305 G N 2.116 111.035 108.800 0.199 0.000 2.580 305 G HA2 0.409 4.383 3.960 0.023 0.000 0.278 305 G HA3 0.409 4.383 3.960 0.023 0.000 0.278 305 G C -1.696 173.225 174.900 0.035 0.000 1.212 305 G CA -1.437 43.727 45.100 0.107 0.000 0.939 305 G HN 0.439 nan 8.290 nan 0.000 0.513 306 P HA -0.111 nan 4.420 nan 0.000 0.217 306 P C 1.314 178.613 177.300 -0.002 0.000 1.150 306 P CA 1.135 64.014 63.100 -0.368 0.000 0.832 306 P CB 0.244 31.411 31.700 -0.887 0.000 0.787 307 Q N 0.653 120.426 119.800 -0.045 0.000 2.135 307 Q HA -0.180 4.174 4.340 0.023 0.000 0.204 307 Q C 2.117 178.084 176.000 -0.055 0.000 0.981 307 Q CA 1.600 57.391 55.803 -0.020 0.000 0.856 307 Q CB -0.957 27.765 28.738 -0.026 0.000 0.902 307 Q HN 0.442 nan 8.270 nan 0.000 0.425 308 E N -0.706 119.429 120.200 -0.108 0.000 2.265 308 E HA -0.136 4.228 4.350 0.023 0.000 0.196 308 E C 0.368 176.554 176.600 -0.690 0.000 0.996 308 E CA 0.691 56.828 56.400 -0.439 0.000 0.832 308 E CB 0.014 29.448 29.700 -0.443 0.000 0.756 308 E HN 0.359 nan 8.360 nan 0.000 0.491 309 F N -0.884 118.995 119.950 -0.119 0.000 2.654 309 F HA 0.317 4.857 4.527 0.023 0.000 0.303 309 F C 1.269 177.234 175.800 0.274 0.000 1.099 309 F CA 0.155 58.113 58.000 -0.070 0.000 1.270 309 F CB 1.315 40.339 39.000 0.039 0.000 1.024 309 F HN -0.007 nan 8.300 nan 0.000 0.548 310 G N 0.979 109.926 108.800 0.245 0.000 2.132 310 G HA2 -0.262 3.712 3.960 0.023 0.000 0.234 310 G HA3 -0.262 3.712 3.960 0.023 0.000 0.234 310 G C -0.160 174.846 174.900 0.177 0.000 0.989 310 G CA -0.238 44.987 45.100 0.209 0.000 0.676 310 G HN 0.269 nan 8.290 nan 0.000 0.522 311 L N 1.406 122.732 121.223 0.171 0.000 2.334 311 L HA 0.646 5.000 4.340 0.023 0.000 0.276 311 L C 1.246 178.128 176.870 0.019 0.000 1.014 311 L CA -0.614 54.294 54.840 0.112 0.000 0.815 311 L CB 1.738 43.892 42.059 0.158 0.000 1.268 311 L HN 0.312 nan 8.230 nan 0.000 0.428 312 T N -1.326 113.235 114.554 0.012 0.000 2.856 312 T HA 0.115 4.479 4.350 0.023 0.000 0.306 312 T C 1.239 175.904 174.700 -0.058 0.000 1.062 312 T CA -0.572 61.520 62.100 -0.013 0.000 1.083 312 T CB 1.046 69.917 68.868 0.005 0.000 0.984 312 T HN 0.562 nan 8.240 nan 0.000 0.542 313 L N 1.522 122.710 121.223 -0.057 0.000 2.187 313 L HA -0.091 4.263 4.340 0.023 0.000 0.213 313 L C 2.601 179.459 176.870 -0.021 0.000 1.100 313 L CA 1.980 56.776 54.840 -0.074 0.000 0.765 313 L CB -0.712 41.330 42.059 -0.028 0.000 0.904 313 L HN 1.073 nan 8.230 nan 0.000 0.437 314 T N -5.026 109.529 114.554 0.003 0.000 3.107 314 T HA 0.085 4.449 4.350 0.023 0.000 0.249 314 T C 0.895 175.618 174.700 0.038 0.000 1.096 314 T CA -0.228 61.888 62.100 0.027 0.000 1.012 314 T CB -0.118 68.762 68.868 0.020 0.000 0.977 314 T HN 0.093 nan 8.240 nan 0.000 0.527 315 S N 4.459 120.182 115.700 0.038 0.000 2.575 315 S HA 0.116 4.600 4.470 0.023 0.000 0.295 315 S C -1.142 173.494 174.600 0.061 0.000 1.267 315 S CA -0.756 57.477 58.200 0.055 0.000 1.074 315 S CB 0.839 64.082 63.200 0.071 0.000 0.829 315 S HN 0.419 nan 8.310 nan 0.000 0.497 316 P HA -0.014 nan 4.420 nan 0.000 0.242 316 P C 0.282 177.570 177.300 -0.020 0.000 1.197 316 P CA 0.579 63.679 63.100 0.000 0.000 0.765 316 P CB 0.139 31.840 31.700 0.002 0.000 0.936 317 E N -1.647 118.563 120.200 0.016 0.000 2.442 317 E HA -0.091 4.273 4.350 0.023 0.000 0.195 317 E C 1.246 177.804 176.600 -0.070 0.000 1.030 317 E CA 0.179 56.593 56.400 0.023 0.000 0.869 317 E CB -0.378 29.386 29.700 0.105 0.000 0.857 317 E HN 0.225 nan 8.360 nan 0.000 0.505 318 Y N 1.844 121.978 120.300 -0.277 0.000 2.490 318 Y HA 0.057 4.621 4.550 0.023 0.000 0.281 318 Y C 0.107 175.416 175.900 -0.984 0.000 1.174 318 Y CA -0.003 57.774 58.100 -0.538 0.000 1.295 318 Y CB 0.275 38.610 38.460 -0.210 0.000 1.062 318 Y HN -0.191 nan 8.280 nan 0.000 0.522 319 D N 0.112 120.065 120.400 -0.745 0.000 2.380 319 D HA 0.054 4.708 4.640 0.023 0.000 0.230 319 D C -0.192 175.734 176.300 -0.623 0.000 1.154 319 D CA -0.144 53.469 54.000 -0.644 0.000 0.859 319 D CB -0.078 40.548 40.800 -0.289 0.000 1.045 319 D HN 0.103 nan 8.370 nan 0.000 0.495 320 F N 1.998 121.793 119.950 -0.258 0.000 2.765 320 F HA 0.128 4.669 4.527 0.023 0.000 0.302 320 F C 1.816 177.515 175.800 -0.168 0.000 1.111 320 F CA -0.351 57.517 58.000 -0.221 0.000 1.359 320 F CB -0.286 38.527 39.000 -0.311 0.000 1.097 320 F HN 0.291 nan 8.300 nan 0.000 0.577 321 N N 0.963 119.632 118.700 -0.052 0.000 2.289 321 N HA -0.128 4.626 4.740 0.023 0.000 0.184 321 N C 0.377 175.872 175.510 -0.025 0.000 1.016 321 N CA 0.834 53.857 53.050 -0.045 0.000 0.872 321 N CB -0.176 38.273 38.487 -0.064 0.000 0.973 321 N HN 0.288 nan 8.380 nan 0.000 0.433 322 K N 0.958 121.340 120.400 -0.030 0.000 2.258 322 K HA 0.101 4.435 4.320 0.023 0.000 0.284 322 K C 0.849 177.466 176.600 0.029 0.000 1.051 322 K CA -0.409 55.874 56.287 -0.007 0.000 0.923 322 K CB 1.837 34.325 32.500 -0.019 0.000 1.046 322 K HN -0.098 nan 8.250 nan 0.000 0.474 323 L N 4.436 125.676 121.223 0.029 0.000 2.083 323 L HA -0.220 4.134 4.340 0.023 0.000 0.209 323 L C 2.549 179.455 176.870 0.061 0.000 1.083 323 L CA 2.464 57.330 54.840 0.042 0.000 0.752 323 L CB -0.651 41.425 42.059 0.027 0.000 0.899 323 L HN 0.899 nan 8.230 nan 0.000 0.433 324 E N -0.426 119.804 120.200 0.050 0.000 2.160 324 E HA -0.289 4.075 4.350 0.023 0.000 0.195 324 E C 1.877 178.533 176.600 0.093 0.000 0.991 324 E CA 1.794 58.228 56.400 0.058 0.000 0.810 324 E CB -1.345 28.378 29.700 0.038 0.000 0.742 324 E HN 0.821 nan 8.360 nan 0.000 0.466 325 N N -0.481 118.284 118.700 0.108 0.000 2.270 325 N HA 0.057 4.811 4.740 0.023 0.000 0.181 325 N C 1.919 177.638 175.510 0.349 0.000 1.016 325 N CA 1.138 54.295 53.050 0.180 0.000 0.870 325 N CB -0.087 38.434 38.487 0.058 0.000 0.979 325 N HN 0.437 nan 8.380 nan 0.000 0.431 326 I N 1.096 121.839 120.570 0.288 0.000 2.202 326 I HA -0.229 3.955 4.170 0.023 0.000 0.242 326 I C 1.495 177.722 176.117 0.183 0.000 1.091 326 I CA 1.023 62.441 61.300 0.197 0.000 1.368 326 I CB -0.279 37.756 38.000 0.058 0.000 1.058 326 I HN 0.122 nan 8.210 nan 0.000 0.410 327 D N 1.426 121.907 120.400 0.134 0.000 2.104 327 D HA -0.197 4.457 4.640 0.023 0.000 0.194 327 D C 2.256 178.631 176.300 0.124 0.000 0.994 327 D CA 1.766 55.829 54.000 0.104 0.000 0.830 327 D CB -0.249 40.592 40.800 0.068 0.000 0.959 327 D HN 0.369 nan 8.370 nan 0.000 0.452 328 A N 0.417 123.327 122.820 0.149 0.000 1.933 328 A HA -0.177 4.157 4.320 0.023 0.000 0.218 328 A C 2.126 179.821 177.584 0.184 0.000 1.175 328 A CA 1.027 53.147 52.037 0.138 0.000 0.628 328 A CB -0.978 18.108 19.000 0.143 0.000 0.814 328 A HN 0.225 nan 8.150 nan 0.000 0.444 329 F N 0.581 120.624 119.950 0.156 0.000 2.113 329 F HA -0.121 4.420 4.527 0.024 0.000 0.297 329 F C 2.269 178.171 175.800 0.171 0.000 1.103 329 F CA 2.084 60.213 58.000 0.215 0.000 1.248 329 F CB -0.077 39.043 39.000 0.199 0.000 0.999 329 F HN 0.101 nan 8.300 nan 0.000 0.475 330 K N -0.591 119.988 120.400 0.298 0.000 2.057 330 K HA -0.194 4.140 4.320 0.023 0.000 0.207 330 K C 2.398 179.040 176.600 0.070 0.000 1.049 330 K CA 1.507 57.904 56.287 0.183 0.000 0.931 330 K CB -0.647 31.938 32.500 0.140 0.000 0.714 330 K HN 0.226 nan 8.250 nan 0.000 0.440 331 S N 1.239 116.959 115.700 0.034 0.000 2.383 331 S HA -0.199 4.285 4.470 0.023 0.000 0.229 331 S C 1.987 176.516 174.600 -0.119 0.000 1.030 331 S CA 1.745 59.929 58.200 -0.027 0.000 1.002 331 S CB -0.052 63.137 63.200 -0.019 0.000 0.829 331 S HN 0.165 nan 8.310 nan 0.000 0.467 332 K N -0.574 119.695 120.400 -0.217 0.000 2.062 332 K HA 0.028 4.362 4.320 0.023 0.000 0.205 332 K C 1.434 177.640 176.600 -0.657 0.000 1.051 332 K CA 1.530 57.505 56.287 -0.521 0.000 0.941 332 K CB -0.340 31.727 32.500 -0.721 0.000 0.719 332 K HN 0.608 nan 8.250 nan 0.000 0.440 333 W N 0.430 121.625 121.300 -0.175 0.000 2.866 333 W HA 0.303 4.978 4.660 0.024 0.000 0.258 333 W C -0.037 176.471 176.519 -0.018 0.000 1.183 333 W CA -0.664 56.604 57.345 -0.128 0.000 1.451 333 W CB 0.380 29.673 29.460 -0.277 0.000 0.959 333 W HN -0.073 nan 8.180 nan 0.000 0.622 334 E N 0.702 121.022 120.200 0.201 0.000 2.351 334 E HA 0.287 4.651 4.350 0.023 0.000 0.266 334 E C 1.121 177.808 176.600 0.146 0.000 1.031 334 E CA 0.983 57.492 56.400 0.183 0.000 0.911 334 E CB 0.353 30.146 29.700 0.155 0.000 0.986 334 E HN 0.296 nan 8.360 nan 0.000 0.446 335 G N 3.440 112.337 108.800 0.162 0.000 2.159 335 G HA2 -0.234 3.740 3.960 0.023 0.000 0.256 335 G HA3 -0.234 3.740 3.960 0.023 0.000 0.256 335 G C 0.021 174.988 174.900 0.112 0.000 0.977 335 G CA 0.143 45.321 45.100 0.131 0.000 0.652 335 G HN 0.496 nan 8.290 nan 0.000 0.531 336 Q N -0.411 119.479 119.800 0.150 0.000 2.306 336 Q HA 0.784 5.138 4.340 0.023 0.000 0.269 336 Q C 0.210 176.339 176.000 0.215 0.000 1.053 336 Q CA -0.095 55.798 55.803 0.150 0.000 0.879 336 Q CB 1.818 30.628 28.738 0.119 0.000 1.344 336 Q HN 0.840 nan 8.270 nan 0.000 0.464 337 A N 1.089 124.024 122.820 0.191 0.000 2.310 337 A HA 0.609 4.943 4.320 0.023 0.000 0.299 337 A C -0.966 176.800 177.584 0.305 0.000 1.147 337 A CA -0.403 51.754 52.037 0.199 0.000 0.818 337 A CB 0.465 19.532 19.000 0.112 0.000 1.096 337 A HN 0.439 nan 8.150 nan 0.000 0.495 338 L N 1.922 123.310 121.223 0.276 0.000 2.404 338 L HA 0.582 4.936 4.340 0.023 0.000 0.272 338 L C -0.482 176.540 176.870 0.253 0.000 0.980 338 L CA 0.095 55.072 54.840 0.230 0.000 0.836 338 L CB 1.654 43.697 42.059 -0.026 0.000 1.238 338 L HN 0.500 nan 8.230 nan 0.000 0.408 339 S N 4.207 119.999 115.700 0.152 0.000 2.541 339 S HA 0.567 5.051 4.470 0.023 0.000 0.283 339 S C -1.043 173.623 174.600 0.111 0.000 1.196 339 S CA -0.115 58.173 58.200 0.147 0.000 1.062 339 S CB 0.681 63.911 63.200 0.049 0.000 1.009 339 S HN 0.493 nan 8.310 nan 0.000 0.502 340 Y N 2.532 122.852 120.300 0.034 0.000 2.334 340 Y HA 0.296 4.860 4.550 0.023 0.000 0.336 340 Y C -1.786 174.102 175.900 -0.020 0.000 0.960 340 Y CA -2.058 56.049 58.100 0.012 0.000 1.164 340 Y CB 1.559 40.071 38.460 0.087 0.000 1.155 340 Y HN 0.542 nan 8.280 nan 0.000 0.478 341 P HA -0.133 nan 4.420 nan 0.000 0.217 341 P C -0.282 177.047 177.300 0.049 0.000 1.151 341 P CA 1.172 64.283 63.100 0.018 0.000 0.828 341 P CB 0.183 31.873 31.700 -0.018 0.000 0.788 342 N N -0.048 118.719 118.700 0.112 0.000 2.408 342 N HA 0.021 4.775 4.740 0.023 0.000 0.260 342 N C -0.215 175.379 175.510 0.140 0.000 1.242 342 N CA -0.365 52.776 53.050 0.153 0.000 0.959 342 N CB -0.020 38.614 38.487 0.244 0.000 1.201 342 N HN -0.112 nan 8.380 nan 0.000 0.511 343 F N -0.464 119.651 119.950 0.276 0.000 2.506 343 F HA 0.229 4.770 4.527 0.024 0.000 0.351 343 F C 0.562 176.467 175.800 0.175 0.000 1.136 343 F CA -0.308 57.815 58.000 0.205 0.000 1.298 343 F CB 0.250 39.323 39.000 0.122 0.000 1.145 343 F HN 0.260 nan 8.300 nan 0.000 0.593 344 I N 1.822 122.550 120.570 0.262 0.000 2.359 344 I HA 0.164 4.348 4.170 0.023 0.000 0.284 344 I C -0.017 176.128 176.117 0.045 0.000 1.018 344 I CA -0.177 61.161 61.300 0.063 0.000 1.173 344 I CB 1.314 39.214 38.000 -0.167 0.000 1.326 344 I HN 0.426 nan 8.210 nan 0.000 0.462 345 S N 4.740 120.467 115.700 0.045 0.000 2.499 345 S HA 0.604 5.088 4.470 0.023 0.000 0.275 345 S C 0.155 174.724 174.600 -0.051 0.000 1.257 345 S CA -0.281 57.922 58.200 0.005 0.000 1.050 345 S CB 0.050 63.248 63.200 -0.004 0.000 0.937 345 S HN 0.765 nan 8.310 nan 0.000 0.490 346 T N 1.454 115.980 114.554 -0.046 0.000 2.864 346 T HA 0.695 5.060 4.350 0.023 0.000 0.289 346 T C -0.399 174.309 174.700 0.014 0.000 1.082 346 T CA -0.819 61.248 62.100 -0.055 0.000 1.009 346 T CB 1.587 70.413 68.868 -0.071 0.000 1.234 346 T HN 0.484 nan 8.240 nan 0.000 0.526 347 S N -0.414 115.320 115.700 0.056 0.000 2.532 347 S HA 0.472 4.956 4.470 0.023 0.000 0.301 347 S C 1.090 175.815 174.600 0.208 0.000 1.083 347 S CA -0.984 57.312 58.200 0.160 0.000 1.025 347 S CB 0.365 63.667 63.200 0.171 0.000 1.056 347 S HN 0.741 nan 8.310 nan 0.000 0.494 348 I N 2.399 123.120 120.570 0.251 0.000 3.001 348 I HA 0.340 4.524 4.170 0.023 0.000 0.268 348 I C 1.050 177.273 176.117 0.176 0.000 1.267 348 I CA 0.179 61.604 61.300 0.208 0.000 1.472 348 I CB -0.945 37.139 38.000 0.140 0.000 1.089 348 I HN 0.460 nan 8.210 nan 0.000 0.468 349 G N 0.131 108.988 108.800 0.096 0.000 2.453 349 G HA2 0.498 4.472 3.960 0.023 0.000 0.323 349 G HA3 0.498 4.472 3.960 0.023 0.000 0.323 349 G C 0.397 175.168 174.900 -0.215 0.000 1.198 349 G CA 0.049 45.100 45.100 -0.082 0.000 0.959 349 G HN 0.180 nan 8.290 nan 0.000 0.482 350 S N -0.134 115.178 115.700 -0.647 0.000 2.535 350 S HA 0.127 4.611 4.470 0.023 0.000 0.214 350 S C 0.928 175.218 174.600 -0.517 0.000 0.980 350 S CA -0.159 57.416 58.200 -1.043 0.000 0.907 350 S CB 0.210 62.298 63.200 -1.854 0.000 0.790 350 S HN 0.420 nan 8.310 nan 0.000 0.510 351 V N 3.736 123.433 119.914 -0.362 0.000 2.814 351 V HA 0.051 4.185 4.120 0.023 0.000 0.307 351 V C 0.676 176.683 176.094 -0.145 0.000 1.089 351 V CA 0.065 62.228 62.300 -0.230 0.000 1.212 351 V CB 0.124 31.862 31.823 -0.142 0.000 0.912 351 V HN 0.511 nan 8.190 nan 0.000 0.497 352 N N 4.619 123.173 118.700 -0.243 0.000 2.453 352 N HA 0.340 5.094 4.740 0.023 0.000 0.253 352 N C -0.610 174.813 175.510 -0.145 0.000 1.252 352 N CA 0.298 53.155 53.050 -0.322 0.000 0.917 352 N CB 0.524 38.514 38.487 -0.828 0.000 1.117 352 N HN 0.592 nan 8.380 nan 0.000 0.442 353 M N 0.267 119.951 119.600 0.140 0.000 2.550 353 M HA 0.160 4.655 4.480 0.023 0.000 0.292 353 M C 1.307 177.782 176.300 0.291 0.000 1.221 353 M CA -0.770 54.714 55.300 0.306 0.000 0.873 353 M CB 2.029 34.776 32.600 0.246 0.000 1.727 353 M HN 0.630 nan 8.290 nan 0.000 0.459 354 S N 0.660 116.537 115.700 0.294 0.000 2.387 354 S HA -0.180 4.304 4.470 0.023 0.000 0.230 354 S C 1.705 176.310 174.600 0.007 0.000 1.035 354 S CA 1.473 59.788 58.200 0.191 0.000 1.014 354 S CB -0.645 62.619 63.200 0.106 0.000 0.836 354 S HN 0.821 nan 8.310 nan 0.000 0.466 355 A N 0.902 123.582 122.820 -0.234 0.000 2.019 355 A HA 0.157 4.491 4.320 0.023 0.000 0.219 355 A C 1.396 178.737 177.584 -0.405 0.000 1.164 355 A CA 0.991 52.762 52.037 -0.443 0.000 0.644 355 A CB -0.765 17.773 19.000 -0.771 0.000 0.805 355 A HN 0.691 nan 8.150 nan 0.000 0.449 356 F N -1.729 118.287 119.950 0.109 0.000 2.791 356 F HA 0.462 5.004 4.527 0.024 0.000 0.308 356 F C 1.871 177.726 175.800 0.090 0.000 1.138 356 F CA 0.006 58.059 58.000 0.089 0.000 1.294 356 F CB 0.076 39.114 39.000 0.063 0.000 0.975 356 F HN 0.163 nan 8.300 nan 0.000 0.512 357 A N 1.023 123.979 122.820 0.227 0.000 1.933 357 A HA -0.167 4.167 4.320 0.023 0.000 0.218 357 A C 2.353 180.043 177.584 0.177 0.000 1.175 357 A CA 2.267 54.441 52.037 0.229 0.000 0.628 357 A CB -0.674 18.476 19.000 0.249 0.000 0.814 357 A HN 0.353 nan 8.150 nan 0.000 0.444 358 K N 0.005 120.505 120.400 0.166 0.000 2.243 358 K HA 0.122 4.456 4.320 0.023 0.000 0.201 358 K C 1.193 177.885 176.600 0.153 0.000 1.051 358 K CA 0.749 57.122 56.287 0.143 0.000 0.970 358 K CB -0.378 32.208 32.500 0.144 0.000 0.755 358 K HN 0.634 nan 8.250 nan 0.000 0.465 359 R N 0.633 121.248 120.500 0.192 0.000 2.570 359 R HA 0.145 4.499 4.340 0.023 0.000 0.277 359 R C 0.496 176.866 176.300 0.117 0.000 1.039 359 R CA 0.274 56.506 56.100 0.221 0.000 1.065 359 R CB 0.514 30.949 30.300 0.225 0.000 0.964 359 R HN 0.292 nan 8.270 nan 0.000 0.428 360 K N 2.138 122.612 120.400 0.124 0.000 2.358 360 K HA 0.255 4.589 4.320 0.023 0.000 0.200 360 K C -0.209 176.331 176.600 -0.101 0.000 1.030 360 K CA 0.228 56.482 56.287 -0.055 0.000 1.097 360 K CB 0.571 32.927 32.500 -0.240 0.000 0.862 360 K HN 0.429 nan 8.250 nan 0.000 0.534 361 I N 1.377 121.926 120.570 -0.035 0.000 2.478 361 I HA 0.182 4.366 4.170 0.023 0.000 0.287 361 I C -0.883 175.182 176.117 -0.086 0.000 1.042 361 I CA -1.076 60.129 61.300 -0.158 0.000 1.067 361 I CB 2.298 40.190 38.000 -0.180 0.000 1.233 361 I HN -0.317 nan 8.210 nan 0.000 0.431 362 V N 6.790 126.626 119.914 -0.131 0.000 2.333 362 V HA 0.270 4.404 4.120 0.023 0.000 0.274 362 V C -0.176 175.876 176.094 -0.069 0.000 1.028 362 V CA -0.588 61.662 62.300 -0.083 0.000 0.851 362 V CB 1.488 33.237 31.823 -0.123 0.000 1.000 362 V HN 0.412 nan 8.190 nan 0.000 0.456 363 L N 6.549 127.752 121.223 -0.033 0.000 2.268 363 L HA 0.457 4.811 4.340 0.023 0.000 0.289 363 L C 0.308 177.109 176.870 -0.115 0.000 1.064 363 L CA 0.111 54.917 54.840 -0.057 0.000 0.824 363 L CB 0.542 42.565 42.059 -0.059 0.000 1.202 363 L HN 0.644 nan 8.230 nan 0.000 0.433 364 R N 6.240 126.669 120.500 -0.119 0.000 2.204 364 R HA 0.492 4.846 4.340 0.023 0.000 0.341 364 R C -1.238 174.900 176.300 -0.269 0.000 1.035 364 R CA -0.394 55.550 56.100 -0.260 0.000 0.887 364 R CB 0.259 30.499 30.300 -0.101 0.000 1.114 364 R HN 0.715 nan 8.270 nan 0.000 0.473 365 I N 3.805 124.172 120.570 -0.339 0.000 2.362 365 I HA 0.190 4.374 4.170 0.023 0.000 0.289 365 I C -0.058 175.956 176.117 -0.172 0.000 0.994 365 I CA -0.610 60.575 61.300 -0.192 0.000 1.158 365 I CB 2.211 40.112 38.000 -0.165 0.000 1.315 365 I HN 0.482 nan 8.210 nan 0.000 0.451 366 T N 7.267 121.762 114.554 -0.099 0.000 2.729 366 T HA 0.488 4.852 4.350 0.023 0.000 0.296 366 T C 0.088 174.765 174.700 -0.038 0.000 0.928 366 T CA -0.167 61.880 62.100 -0.087 0.000 1.045 366 T CB 0.259 69.081 68.868 -0.077 0.000 0.902 366 T HN 0.269 nan 8.240 nan 0.000 0.500 367 I N 6.371 126.916 120.570 -0.042 0.000 2.315 367 I HA 0.297 4.481 4.170 0.023 0.000 0.291 367 I C -2.231 173.874 176.117 -0.019 0.000 1.006 367 I CA -2.647 58.644 61.300 -0.015 0.000 1.265 367 I CB 1.370 39.371 38.000 0.002 0.000 1.387 367 I HN 0.300 nan 8.210 nan 0.000 0.475 368 P HA 0.104 nan 4.420 nan 0.000 0.275 368 P C -1.021 176.282 177.300 0.004 0.000 1.227 368 P CA -0.757 62.332 63.100 -0.017 0.000 0.781 368 P CB 0.409 32.092 31.700 -0.028 0.000 0.906 369 K N 1.670 122.078 120.400 0.014 0.000 2.530 369 K HA 0.207 4.541 4.320 0.023 0.000 0.280 369 K C 0.891 177.508 176.600 0.029 0.000 1.004 369 K CA 0.390 56.698 56.287 0.036 0.000 1.071 369 K CB -0.956 31.564 32.500 0.034 0.000 0.876 369 K HN 0.762 nan 8.250 nan 0.000 0.487 370 G N 1.677 110.504 108.800 0.044 0.000 2.213 370 G HA2 -0.258 3.716 3.960 0.023 0.000 0.226 370 G HA3 -0.258 3.716 3.960 0.023 0.000 0.226 370 G C -0.100 174.819 174.900 0.032 0.000 0.992 370 G CA 0.052 45.172 45.100 0.035 0.000 0.632 370 G HN 0.664 nan 8.290 nan 0.000 0.511 371 S N 2.594 118.312 115.700 0.029 0.000 2.572 371 S HA 0.490 4.974 4.470 0.023 0.000 0.279 371 S C -1.959 172.664 174.600 0.039 0.000 1.341 371 S CA -0.526 57.683 58.200 0.015 0.000 1.043 371 S CB 1.270 64.469 63.200 -0.002 0.000 0.887 371 S HN 0.268 nan 8.310 nan 0.000 0.516 372 P HA 0.425 nan 4.420 nan 0.000 0.269 372 P C 0.048 177.372 177.300 0.041 0.000 1.209 372 P CA 0.229 63.362 63.100 0.056 0.000 0.776 372 P CB 0.461 32.198 31.700 0.062 0.000 0.876 373 G N 0.039 108.851 108.800 0.021 0.000 2.358 373 G HA2 0.554 4.528 3.960 0.023 0.000 0.301 373 G HA3 0.554 4.528 3.960 0.023 0.000 0.301 373 G C -2.157 172.577 174.900 -0.277 0.000 1.539 373 G CA 0.079 45.136 45.100 -0.072 0.000 0.893 373 G HN 0.537 nan 8.290 nan 0.000 0.636 374 A N -0.347 122.139 122.820 -0.557 0.000 2.566 374 A HA 0.660 4.994 4.320 0.023 0.000 0.297 374 A C -1.640 175.334 177.584 -1.017 0.000 1.059 374 A CA -0.624 50.645 52.037 -1.280 0.000 0.691 374 A CB 1.446 19.451 19.000 -1.658 0.000 1.282 374 A HN 1.865 nan 8.150 nan 0.000 0.401 375 Y N 3.816 123.249 120.300 -1.446 0.000 2.613 375 Y HA 0.354 4.918 4.550 0.023 0.000 0.354 375 Y C 0.867 176.531 175.900 -0.394 0.000 1.063 375 Y CA -0.370 57.359 58.100 -0.619 0.000 1.384 375 Y CB 0.166 38.425 38.460 -0.335 0.000 1.199 375 Y HN 0.600 nan 8.280 nan 0.000 0.517 376 L N 2.469 123.386 121.223 -0.510 0.000 2.141 376 L HA -0.163 4.191 4.340 0.023 0.000 0.209 376 L C 1.818 178.559 176.870 -0.216 0.000 1.094 376 L CA 1.089 55.789 54.840 -0.234 0.000 0.763 376 L CB -0.392 41.579 42.059 -0.146 0.000 0.908 376 L HN 0.510 nan 8.230 nan 0.000 0.437 377 S N 0.229 115.585 115.700 -0.573 0.000 2.660 377 S HA 0.052 4.536 4.470 0.023 0.000 0.228 377 S C 1.897 176.487 174.600 -0.017 0.000 0.966 377 S CA 0.627 58.596 58.200 -0.385 0.000 0.940 377 S CB -0.028 62.835 63.200 -0.561 0.000 0.773 377 S HN 0.446 nan 8.310 nan 0.000 0.535 378 A N 1.060 123.967 122.820 0.145 0.000 2.067 378 A HA 0.248 4.582 4.320 0.023 0.000 0.217 378 A C 0.795 178.496 177.584 0.195 0.000 1.156 378 A CA 0.304 52.519 52.037 0.296 0.000 0.683 378 A CB -0.209 19.029 19.000 0.396 0.000 0.808 378 A HN 0.489 nan 8.150 nan 0.000 0.455 379 I N 0.906 121.572 120.570 0.160 0.000 2.352 379 I HA 0.160 4.344 4.170 0.023 0.000 0.290 379 I C -1.211 174.945 176.117 0.065 0.000 1.036 379 I CA -1.834 59.536 61.300 0.117 0.000 1.336 379 I CB 1.003 39.079 38.000 0.126 0.000 1.407 379 I HN 0.055 nan 8.210 nan 0.000 0.497 380 P HA -0.285 nan 4.420 nan 0.000 0.224 380 P C 0.861 178.171 177.300 0.017 0.000 1.130 380 P CA 1.798 64.919 63.100 0.034 0.000 0.976 380 P CB -0.286 31.431 31.700 0.029 0.000 0.781 386 Y N -1.271 119.045 120.300 0.025 0.000 4.272 386 Y HA -0.251 4.313 4.550 0.023 0.000 0.232 386 Y C 0.030 175.935 175.900 0.009 0.000 1.149 386 Y CA 1.210 59.392 58.100 0.136 0.000 1.961 386 Y CB -2.047 36.519 38.460 0.177 0.000 1.611 386 Y HN 0.799 nan 8.280 nan 0.000 0.682 387 E N 0.782 120.862 120.200 -0.200 0.000 2.259 387 E HA 0.514 4.878 4.350 0.023 0.000 0.281 387 E C -0.673 175.772 176.600 -0.259 0.000 1.037 387 E CA -0.433 55.867 56.400 -0.167 0.000 0.854 387 E CB 0.870 30.474 29.700 -0.161 0.000 1.051 387 E HN 0.123 nan 8.360 nan 0.000 0.409 388 V N 5.969 125.847 119.914 -0.059 0.000 2.417 388 V HA 0.269 4.403 4.120 0.023 0.000 0.291 388 V C -0.373 175.669 176.094 -0.087 0.000 1.024 388 V CA -0.802 61.459 62.300 -0.065 0.000 0.861 388 V CB 1.383 33.238 31.823 0.053 0.000 0.985 388 V HN 0.607 nan 8.190 nan 0.000 0.436 389 L N 6.544 127.681 121.223 -0.143 0.000 2.295 389 L HA 0.618 4.972 4.340 0.023 0.000 0.285 389 L C -0.586 176.262 176.870 -0.037 0.000 1.035 389 L CA 0.236 55.022 54.840 -0.091 0.000 0.806 389 L CB 1.138 43.096 42.059 -0.170 0.000 1.214 389 L HN 0.511 nan 8.230 nan 0.000 0.426 390 L N 3.695 124.949 121.223 0.052 0.000 2.331 390 L HA 0.490 4.844 4.340 0.023 0.000 0.275 390 L C 0.014 177.010 176.870 0.209 0.000 1.022 390 L CA -0.992 53.906 54.840 0.097 0.000 0.812 390 L CB 1.552 43.675 42.059 0.106 0.000 1.257 390 L HN 0.601 nan 8.230 nan 0.000 0.435 391 N N 1.313 120.119 118.700 0.176 0.000 2.454 391 N HA -0.029 4.725 4.740 0.023 0.000 0.254 391 N C -0.244 175.290 175.510 0.040 0.000 1.228 391 N CA -0.128 53.062 53.050 0.235 0.000 0.900 391 N CB 0.432 39.001 38.487 0.137 0.000 1.089 391 N HN 0.475 nan 8.380 nan 0.000 0.449 392 H N 1.918 120.732 119.070 -0.427 0.000 2.972 392 H HA 0.187 4.757 4.556 0.024 0.000 0.343 392 H C 1.094 176.273 175.328 -0.249 0.000 1.054 392 H CA 0.589 56.305 56.048 -0.553 0.000 1.412 392 H CB -0.096 28.992 29.762 -1.124 0.000 1.385 392 H HN 0.799 nan 8.280 nan 0.000 0.600 393 G N 2.661 111.307 108.800 -0.256 0.000 2.159 393 G HA2 -0.301 3.673 3.960 0.023 0.000 0.256 393 G HA3 -0.301 3.673 3.960 0.023 0.000 0.256 393 G C 0.163 174.952 174.900 -0.185 0.000 0.977 393 G CA 0.270 45.220 45.100 -0.249 0.000 0.652 393 G HN 0.816 nan 8.290 nan 0.000 0.531 394 S N 0.015 115.622 115.700 -0.156 0.000 2.572 394 S HA 0.439 4.923 4.470 0.023 0.000 0.279 394 S C 0.411 174.832 174.600 -0.298 0.000 1.341 394 S CA 0.387 58.417 58.200 -0.284 0.000 1.043 394 S CB 1.382 64.357 63.200 -0.375 0.000 0.887 394 S HN 0.585 nan 8.310 nan 0.000 0.516 395 K N 2.029 122.162 120.400 -0.445 0.000 2.270 395 K HA 0.519 4.853 4.320 0.023 0.000 0.255 395 K C -1.660 174.628 176.600 -0.520 0.000 0.936 395 K CA -0.470 55.646 56.287 -0.284 0.000 0.809 395 K CB 0.650 33.069 32.500 -0.135 0.000 1.131 395 K HN 0.443 nan 8.250 nan 0.000 0.427 396 F N 2.329 122.289 119.950 0.017 0.000 2.508 396 F HA 0.382 4.922 4.527 0.023 0.000 0.325 396 F C 0.167 175.984 175.800 0.028 0.000 1.090 396 F CA -0.850 57.149 58.000 -0.000 0.000 0.945 396 F CB 1.758 40.748 39.000 -0.017 0.000 1.156 396 F HN 0.256 nan 8.300 nan 0.000 0.463 397 K N 4.279 124.779 120.400 0.167 0.000 2.253 397 K HA 0.493 4.827 4.320 0.023 0.000 0.277 397 K C -0.889 175.788 176.600 0.128 0.000 1.053 397 K CA -0.368 55.989 56.287 0.117 0.000 0.892 397 K CB 0.598 33.122 32.500 0.040 0.000 1.102 397 K HN 0.683 nan 8.250 nan 0.000 0.469 398 I N 5.193 125.861 120.570 0.163 0.000 2.347 398 I HA 0.005 4.189 4.170 0.023 0.000 0.294 398 I C 0.710 176.910 176.117 0.138 0.000 1.090 398 I CA -0.172 61.227 61.300 0.165 0.000 1.314 398 I CB 0.733 38.875 38.000 0.236 0.000 1.423 398 I HN 0.718 nan 8.210 nan 0.000 0.503 399 N N 4.262 123.020 118.700 0.097 0.000 2.251 399 N HA -0.031 4.723 4.740 0.023 0.000 0.181 399 N C 0.180 175.871 175.510 0.302 0.000 1.019 399 N CA 0.655 53.763 53.050 0.097 0.000 0.862 399 N CB 0.182 38.596 38.487 -0.122 0.000 0.992 399 N HN 0.392 nan 8.380 nan 0.000 0.429 400 K N 0.266 120.809 120.400 0.239 0.000 2.572 400 K HA 0.436 4.770 4.320 0.023 0.000 0.263 400 K C -2.306 174.370 176.600 0.127 0.000 0.932 400 K CA -0.312 56.109 56.287 0.224 0.000 0.838 400 K CB 1.149 33.818 32.500 0.282 0.000 1.366 400 K HN -0.080 nan 8.250 nan 0.000 0.425 401 I N 2.654 123.282 120.570 0.096 0.000 2.465 401 I HA 0.449 4.633 4.170 0.023 0.000 0.291 401 I C -0.847 175.261 176.117 -0.015 0.000 1.014 401 I CA -0.748 60.576 61.300 0.039 0.000 1.093 401 I CB 2.082 40.141 38.000 0.097 0.000 1.267 401 I HN 0.608 nan 8.210 nan 0.000 0.431 402 D N 3.129 123.485 120.400 -0.073 0.000 2.547 402 D HA 0.566 5.220 4.640 0.023 0.000 0.231 402 D C -1.050 175.177 176.300 -0.123 0.000 1.099 402 D CA -0.186 53.765 54.000 -0.081 0.000 0.901 402 D CB 2.413 43.172 40.800 -0.068 0.000 1.478 402 D HN 0.498 nan 8.370 nan 0.000 0.471 403 S N 0.466 116.110 115.700 -0.093 0.000 2.568 403 S HA 0.832 5.316 4.470 0.023 0.000 0.302 403 S C -0.808 173.801 174.600 0.014 0.000 1.082 403 S CA -0.706 57.426 58.200 -0.113 0.000 1.009 403 S CB 1.409 64.519 63.200 -0.149 0.000 1.069 403 S HN 0.487 nan 8.310 nan 0.000 0.500 404 Y N -1.064 119.124 120.300 -0.187 0.000 2.615 404 Y HA 0.728 5.291 4.550 0.023 0.000 0.341 404 Y C -1.168 174.687 175.900 -0.075 0.000 1.089 404 Y CA -1.390 56.636 58.100 -0.123 0.000 1.049 404 Y CB 1.165 39.523 38.460 -0.170 0.000 1.296 404 Y HN 0.401 nan 8.280 nan 0.000 0.470 405 K N 2.457 122.871 120.400 0.024 0.000 2.234 405 K HA 0.170 4.504 4.320 0.023 0.000 0.277 405 K C -1.419 175.264 176.600 0.139 0.000 1.038 405 K CA -0.312 55.965 56.287 -0.017 0.000 0.888 405 K CB 1.254 33.791 32.500 0.060 0.000 1.091 405 K HN 0.815 nan 8.250 nan 0.000 0.467 406 D N 2.617 123.013 120.400 -0.008 0.000 2.477 406 D HA 0.301 4.955 4.640 0.023 0.000 0.239 406 D C 0.870 177.280 176.300 0.183 0.000 1.102 406 D CA 0.250 54.408 54.000 0.262 0.000 0.901 406 D CB 0.460 41.292 40.800 0.054 0.000 1.026 406 D HN 0.747 nan 8.370 nan 0.000 0.515 407 G N 3.608 112.528 108.800 0.199 0.000 2.574 407 G HA2 -0.363 3.611 3.960 0.023 0.000 0.301 407 G HA3 -0.363 3.611 3.960 0.023 0.000 0.301 407 G C 0.900 175.837 174.900 0.062 0.000 1.166 407 G CA 0.992 46.156 45.100 0.108 0.000 0.971 407 G HN 0.781 nan 8.290 nan 0.000 0.542 408 T N -1.323 113.254 114.554 0.038 0.000 3.085 408 T HA 0.598 4.962 4.350 0.023 0.000 0.264 408 T C 0.833 175.521 174.700 -0.020 0.000 1.019 408 T CA 0.201 62.307 62.100 0.009 0.000 0.910 408 T CB 0.298 69.172 68.868 0.010 0.000 1.059 408 T HN 0.555 nan 8.240 nan 0.000 0.542 409 I N 3.290 123.841 120.570 -0.032 0.000 2.325 409 I HA 0.238 4.422 4.170 0.023 0.000 0.291 409 I C 0.073 176.096 176.117 -0.158 0.000 1.019 409 I CA -0.258 60.992 61.300 -0.083 0.000 1.302 409 I CB 0.944 38.898 38.000 -0.077 0.000 1.401 409 I HN 0.113 nan 8.210 nan 0.000 0.485 410 T N 7.765 122.226 114.554 -0.155 0.000 2.814 410 T HA 0.268 4.632 4.350 0.023 0.000 0.297 410 T C 0.263 174.787 174.700 -0.294 0.000 0.956 410 T CA -0.287 61.679 62.100 -0.223 0.000 1.123 410 T CB 0.759 69.554 68.868 -0.121 0.000 0.902 410 T HN 0.444 nan 8.240 nan 0.000 0.528 411 K N 2.300 122.359 120.400 -0.569 0.000 2.350 411 K HA 0.653 4.987 4.320 0.023 0.000 0.241 411 K C -0.745 175.516 176.600 -0.565 0.000 0.994 411 K CA -0.912 55.030 56.287 -0.574 0.000 0.839 411 K CB 1.887 33.971 32.500 -0.693 0.000 1.244 411 K HN 0.378 nan 8.250 nan 0.000 0.443 412 L N 2.258 123.160 121.223 -0.536 0.000 2.331 412 L HA 0.544 4.898 4.340 0.023 0.000 0.275 412 L C -0.416 176.264 176.870 -0.316 0.000 1.022 412 L CA -0.940 53.590 54.840 -0.516 0.000 0.812 412 L CB 1.108 42.617 42.059 -0.917 0.000 1.257 412 L HN 0.420 nan 8.230 nan 0.000 0.435 413 I N 2.743 123.160 120.570 -0.254 0.000 2.355 413 I HA 0.271 4.455 4.170 0.023 0.000 0.288 413 I C -0.528 175.488 176.117 -0.168 0.000 0.999 413 I CA -0.618 60.525 61.300 -0.262 0.000 1.163 413 I CB 1.874 39.645 38.000 -0.383 0.000 1.316 413 I HN 0.205 nan 8.210 nan 0.000 0.454 414 V N 5.073 124.913 119.914 -0.124 0.000 2.318 414 V HA 0.164 4.298 4.120 0.023 0.000 0.271 414 V C -0.133 175.954 176.094 -0.013 0.000 1.030 414 V CA -0.475 61.805 62.300 -0.034 0.000 0.844 414 V CB 1.307 33.138 31.823 0.013 0.000 1.015 414 V HN 0.621 nan 8.190 nan 0.000 0.460 415 D N 4.865 125.275 120.400 0.017 0.000 2.380 415 D HA 0.562 5.216 4.640 0.023 0.000 0.230 415 D C -0.078 176.239 176.300 0.029 0.000 1.154 415 D CA 0.104 54.114 54.000 0.016 0.000 0.859 415 D CB 1.333 42.165 40.800 0.054 0.000 1.045 415 D HN 0.675 nan 8.370 nan 0.000 0.495 416 A N 2.908 125.729 122.820 0.001 0.000 2.413 416 A HA 0.762 5.096 4.320 0.023 0.000 0.307 416 A C -0.237 177.374 177.584 0.044 0.000 1.087 416 A CA -0.744 51.319 52.037 0.042 0.000 0.750 416 A CB 1.489 20.524 19.000 0.058 0.000 1.296 416 A HN 0.524 nan 8.150 nan 0.000 0.423 417 T N -0.455 114.143 114.554 0.073 0.000 2.829 417 T HA 0.552 4.916 4.350 0.023 0.000 0.280 417 T C -0.481 174.275 174.700 0.095 0.000 0.999 417 T CA -0.571 61.560 62.100 0.051 0.000 0.983 417 T CB 1.055 69.906 68.868 -0.028 0.000 0.968 417 T HN 0.975 nan 8.240 nan 0.000 0.446 418 L N 3.969 125.226 121.223 0.058 0.000 2.361 418 L HA 0.479 4.833 4.340 0.023 0.000 0.278 418 L C -0.374 176.395 176.870 -0.169 0.000 1.113 418 L CA -0.440 54.309 54.840 -0.153 0.000 0.849 418 L CB -0.216 41.760 42.059 -0.138 0.000 1.155 418 L HN 0.680 nan 8.230 nan 0.000 0.452 419 I N 7.664 128.095 120.570 -0.233 0.000 2.396 419 I HA 0.216 4.400 4.170 0.023 0.000 0.289 419 I C -1.390 174.639 176.117 -0.147 0.000 1.056 419 I CA -1.566 59.642 61.300 -0.154 0.000 1.365 419 I CB 0.305 38.225 38.000 -0.133 0.000 1.407 419 I HN 0.638 nan 8.210 nan 0.000 0.509 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 420 P CB 0.000 31.668 31.700 -0.054 0.000 0.726