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 2xgp_1_A DATA FIRST_RESID 0 DATA SEQUENCE RMSKFTWKEL IQLGSPSKAY ESSLACIAHI DMNAFFAQVE QMRCGLSKED DATA SEQUENCE PVVCVQWNSI IAVSYAARKY GISRMDTIQE ALKKCSNLIP IHTAVFKKGE DATA SEQUENCE DFWQYHDGCG SWVQDPAKQI SVEDHKVSLE PYRRESRKAL KIFKSACDLV DATA SEQUENCE ERASIDEVFL DLGRICFNML MFDNEYELTG DLKLKDALSN IREAFIGGNY DATA SEQUENCE DINSHLPLIP EKIKSLKFEG DVFNPEGRDL ITDWDDVILA LGSQVCKGIR DATA SEQUENCE DSIKDILGYT TSCGLSSTKN VCKLASNYKK PDAQTIVKND CLLDFLDCGK DATA SEQUENCE FEITSFWTLG GVLGKELIDV LDLPHENSIK HIRETWPDNA GQLKEFLDAK DATA SEQUENCE VKQSDYDRST SNIDPLKTAD LAEKLFKLSR GRYGLPLSSR PVVKSMMSNK DATA SEQUENCE NLRGKSCNSI VDCISWLEVF CAELTSRIQD LEQEYNKIVI PRTVSISLKT DATA SEQUENCE KSYEVYRKSG PVAYKGINFQ SHELLKVGIK FVTDLDIKGK NKSYYPLTKL DATA SEQUENCE SMTITNFDII D 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.302 176.300 0.003 0.000 0.893 0 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 0 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 1 M N -0.678 118.912 119.600 -0.017 0.000 2.788 1 M HA 0.409 4.890 4.480 0.002 0.000 0.291 1 M C 0.121 176.423 176.300 0.004 0.000 1.213 1 M CA -0.768 54.542 55.300 0.018 0.000 0.768 1 M CB 1.393 34.011 32.600 0.030 0.000 1.766 1 M HN -0.126 nan 8.290 nan 0.000 0.460 2 S N 0.371 116.127 115.700 0.094 0.000 2.592 2 S HA 0.128 4.599 4.470 0.002 0.000 0.271 2 S C 0.964 175.592 174.600 0.046 0.000 1.326 2 S CA -0.206 58.084 58.200 0.149 0.000 1.024 2 S CB 0.822 64.256 63.200 0.389 0.000 0.921 2 S HN 0.701 nan 8.310 nan 0.000 0.527 3 K N 2.475 122.833 120.400 -0.070 0.000 2.097 3 K HA -0.056 4.265 4.320 0.002 0.000 0.205 3 K C -0.218 176.296 176.600 -0.144 0.000 1.050 3 K CA 1.043 57.155 56.287 -0.292 0.000 0.938 3 K CB -0.164 31.960 32.500 -0.625 0.000 0.718 3 K HN 0.590 nan 8.250 nan 0.000 0.442 4 F N 1.492 121.575 119.950 0.222 0.000 2.378 4 F HA 0.161 4.689 4.527 0.002 0.000 0.319 4 F C 0.871 176.673 175.800 0.004 0.000 1.155 4 F CA -0.734 57.331 58.000 0.108 0.000 1.157 4 F CB 0.854 39.877 39.000 0.039 0.000 1.252 4 F HN -0.041 nan 8.300 nan 0.000 0.550 5 T N -3.253 111.337 114.554 0.061 0.000 2.945 5 T HA 0.209 4.560 4.350 0.002 0.000 0.286 5 T C 0.487 175.134 174.700 -0.089 0.000 1.025 5 T CA -0.823 61.223 62.100 -0.090 0.000 1.039 5 T CB 0.983 69.784 68.868 -0.113 0.000 1.068 5 T HN 0.636 nan 8.240 nan 0.000 0.497 6 W N 0.772 122.021 121.300 -0.085 0.000 2.318 6 W HA -0.086 4.575 4.660 0.002 0.000 0.313 6 W C 2.743 179.225 176.519 -0.060 0.000 1.221 6 W CA 1.500 58.764 57.345 -0.135 0.000 1.266 6 W CB -0.116 29.230 29.460 -0.190 0.000 1.150 6 W HN 0.797 nan 8.180 nan 0.000 0.496 7 K N 0.818 121.349 120.400 0.218 0.000 2.059 7 K HA -0.291 4.030 4.320 0.002 0.000 0.212 7 K C 1.684 178.306 176.600 0.037 0.000 1.050 7 K CA 2.264 58.622 56.287 0.117 0.000 0.927 7 K CB -0.362 32.182 32.500 0.074 0.000 0.714 7 K HN 0.227 nan 8.250 nan 0.000 0.447 8 E N 0.261 120.469 120.200 0.014 0.000 2.150 8 E HA -0.189 4.162 4.350 0.002 0.000 0.193 8 E C 1.994 178.544 176.600 -0.084 0.000 0.985 8 E CA 0.844 57.228 56.400 -0.027 0.000 0.814 8 E CB -0.046 29.674 29.700 0.034 0.000 0.752 8 E HN 0.198 nan 8.360 nan 0.000 0.466 9 L N 0.799 121.962 121.223 -0.100 0.000 2.023 9 L HA -0.118 4.223 4.340 0.002 0.000 0.205 9 L C 2.035 178.856 176.870 -0.082 0.000 1.073 9 L CA 1.465 56.233 54.840 -0.119 0.000 0.745 9 L CB -0.314 41.591 42.059 -0.257 0.000 0.900 9 L HN 0.028 nan 8.230 nan 0.000 0.435 10 I N -0.412 120.134 120.570 -0.040 0.000 2.335 10 I HA -0.314 3.857 4.170 0.002 0.000 0.251 10 I C 2.591 178.501 176.117 -0.344 0.000 1.129 10 I CA 1.223 62.395 61.300 -0.214 0.000 1.402 10 I CB -0.532 37.514 38.000 0.078 0.000 1.069 10 I HN 0.451 nan 8.210 nan 0.000 0.424 11 Q N 0.349 120.032 119.800 -0.194 0.000 2.181 11 Q HA -0.206 4.136 4.340 0.002 0.000 0.205 11 Q C 2.294 178.161 176.000 -0.222 0.000 0.980 11 Q CA 1.273 56.969 55.803 -0.179 0.000 0.862 11 Q CB -0.095 28.563 28.738 -0.134 0.000 0.905 11 Q HN 0.529 nan 8.270 nan 0.000 0.429 12 L N -0.708 120.361 121.223 -0.255 0.000 2.127 12 L HA -0.178 4.163 4.340 0.002 0.000 0.211 12 L C 2.314 179.036 176.870 -0.246 0.000 1.089 12 L CA 1.079 55.800 54.840 -0.200 0.000 0.757 12 L CB -0.756 41.236 42.059 -0.111 0.000 0.899 12 L HN 0.378 nan 8.230 nan 0.000 0.434 13 G N -0.940 107.575 108.800 -0.476 0.000 2.432 13 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 13 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 13 G C 0.962 175.754 174.900 -0.180 0.000 1.135 13 G CA 0.631 45.500 45.100 -0.385 0.000 0.767 13 G HN 0.368 nan 8.290 nan 0.000 0.550 14 S N 0.758 116.362 115.700 -0.159 0.000 2.545 14 S HA 0.416 4.887 4.470 0.002 0.000 0.275 14 S C -1.259 173.308 174.600 -0.054 0.000 1.299 14 S CA -1.173 56.974 58.200 -0.088 0.000 1.048 14 S CB 2.080 65.230 63.200 -0.083 0.000 0.938 14 S HN -0.002 nan 8.310 nan 0.000 0.496 15 P HA 0.088 nan 4.420 nan 0.000 0.234 15 P C 1.265 178.584 177.300 0.031 0.000 1.175 15 P CA 0.361 63.462 63.100 0.003 0.000 0.801 15 P CB -0.058 31.645 31.700 0.004 0.000 0.891 16 S N -0.372 115.342 115.700 0.023 0.000 2.395 16 S HA 0.000 4.472 4.470 0.002 0.000 0.225 16 S C 1.843 176.493 174.600 0.083 0.000 1.027 16 S CA 0.993 59.225 58.200 0.053 0.000 0.965 16 S CB -0.478 62.737 63.200 0.025 0.000 0.812 16 S HN -0.040 nan 8.310 nan 0.000 0.482 17 K N 0.862 121.253 120.400 -0.015 0.000 2.402 17 K HA 0.571 4.892 4.320 0.002 0.000 0.204 17 K C 1.549 178.002 176.600 -0.245 0.000 1.056 17 K CA 0.442 56.634 56.287 -0.158 0.000 1.069 17 K CB -0.176 32.236 32.500 -0.147 0.000 0.888 17 K HN 0.286 nan 8.250 nan 0.000 0.546 18 A N 0.331 123.094 122.820 -0.096 0.000 2.070 18 A HA -0.159 4.162 4.320 0.002 0.000 0.220 18 A C 1.831 179.363 177.584 -0.087 0.000 1.159 18 A CA 1.471 53.452 52.037 -0.092 0.000 0.656 18 A CB -0.809 18.168 19.000 -0.039 0.000 0.800 18 A HN 0.545 nan 8.150 nan 0.000 0.453 19 Y N -1.170 119.082 120.300 -0.080 0.000 2.457 19 Y HA 0.095 4.646 4.550 0.001 0.000 0.292 19 Y C 1.833 177.683 175.900 -0.082 0.000 1.125 19 Y CA 0.880 58.925 58.100 -0.092 0.000 1.254 19 Y CB -0.356 38.031 38.460 -0.122 0.000 1.012 19 Y HN 0.384 nan 8.280 nan 0.000 0.555 20 E N 1.502 121.209 120.200 -0.822 0.000 2.150 20 E HA -0.121 4.230 4.350 0.002 0.000 0.193 20 E C 0.785 177.258 176.600 -0.212 0.000 0.985 20 E CA 0.651 56.741 56.400 -0.516 0.000 0.814 20 E CB -0.125 29.253 29.700 -0.537 0.000 0.752 20 E HN 0.385 nan 8.360 nan 0.000 0.466 21 S N -0.007 115.583 115.700 -0.184 0.000 2.552 21 S HA -0.000 4.471 4.470 0.002 0.000 0.289 21 S C 1.020 175.599 174.600 -0.036 0.000 1.304 21 S CA 0.196 58.342 58.200 -0.091 0.000 1.063 21 S CB 1.275 64.411 63.200 -0.108 0.000 0.848 21 S HN 0.183 nan 8.310 nan 0.000 0.499 22 S N 3.652 119.377 115.700 0.042 0.000 2.400 22 S HA -0.041 4.431 4.470 0.002 0.000 0.232 22 S C 1.434 176.033 174.600 -0.002 0.000 1.025 22 S CA 1.109 59.378 58.200 0.114 0.000 0.993 22 S CB -0.436 62.974 63.200 0.351 0.000 0.808 22 S HN 0.745 nan 8.310 nan 0.000 0.478 23 L N 1.522 122.651 121.223 -0.156 0.000 2.711 23 L HA 0.162 4.504 4.340 0.002 0.000 0.242 23 L C 0.986 177.779 176.870 -0.129 0.000 1.153 23 L CA -0.585 54.096 54.840 -0.264 0.000 0.898 23 L CB -0.837 41.008 42.059 -0.357 0.000 1.044 23 L HN 0.161 nan 8.230 nan 0.000 0.437 24 A N -0.513 122.264 122.820 -0.071 0.000 2.586 24 A HA 0.001 4.322 4.320 0.002 0.000 0.231 24 A C 0.065 177.634 177.584 -0.026 0.000 1.055 24 A CA 0.098 52.111 52.037 -0.039 0.000 0.756 24 A CB 0.087 19.082 19.000 -0.009 0.000 0.988 24 A HN 0.396 nan 8.150 nan 0.000 0.509 25 C N 5.091 124.384 119.300 -0.012 0.000 2.437 25 C HA 0.602 5.063 4.460 0.002 0.000 0.307 25 C C -0.770 174.231 174.990 0.018 0.000 1.093 25 C CA -0.829 58.190 59.018 0.003 0.000 1.463 25 C CB -1.446 26.294 27.740 -0.001 0.000 1.926 25 C HN 0.616 nan 8.230 nan 0.000 0.420 26 I N 4.572 125.158 120.570 0.028 0.000 2.562 26 I HA 0.710 4.882 4.170 0.002 0.000 0.301 26 I C 0.530 176.693 176.117 0.076 0.000 1.003 26 I CA -0.357 60.974 61.300 0.051 0.000 1.127 26 I CB 1.400 39.426 38.000 0.043 0.000 1.304 26 I HN 0.733 nan 8.210 nan 0.000 0.446 27 A N 5.177 128.055 122.820 0.097 0.000 2.386 27 A HA 0.598 4.919 4.320 0.002 0.000 0.311 27 A C -1.097 176.553 177.584 0.109 0.000 1.068 27 A CA -0.508 51.575 52.037 0.076 0.000 0.743 27 A CB 1.497 20.509 19.000 0.020 0.000 1.258 27 A HN 0.843 nan 8.150 nan 0.000 0.429 28 H N 2.356 121.387 119.070 -0.065 0.000 2.547 28 H HA 0.637 5.194 4.556 0.002 0.000 0.342 28 H C -1.707 173.466 175.328 -0.258 0.000 1.048 28 H CA -0.425 55.450 56.048 -0.289 0.000 1.204 28 H CB 1.019 30.597 29.762 -0.306 0.000 1.493 28 H HN 0.553 nan 8.280 nan 0.000 0.511 29 I N 4.818 124.906 120.570 -0.804 0.000 2.418 29 I HA 0.114 4.285 4.170 0.002 0.000 0.287 29 I C -0.549 175.212 176.117 -0.594 0.000 1.008 29 I CA -0.567 60.430 61.300 -0.507 0.000 1.104 29 I CB 1.839 39.605 38.000 -0.391 0.000 1.264 29 I HN 0.477 nan 8.210 nan 0.000 0.438 30 D N 7.577 127.794 120.400 -0.305 0.000 2.375 30 D HA 0.452 5.093 4.640 0.002 0.000 0.247 30 D C -0.868 175.395 176.300 -0.062 0.000 1.061 30 D CA -0.442 53.441 54.000 -0.195 0.000 0.834 30 D CB 1.914 42.688 40.800 -0.043 0.000 1.247 30 D HN 0.350 nan 8.370 nan 0.000 0.489 31 M N 2.894 122.456 119.600 -0.062 0.000 2.069 31 M HA 0.274 4.755 4.480 0.002 0.000 0.349 31 M C -0.186 176.169 176.300 0.091 0.000 1.194 31 M CA -0.562 54.761 55.300 0.038 0.000 1.081 31 M CB 0.640 33.248 32.600 0.014 0.000 1.500 31 M HN 0.108 nan 8.290 nan 0.000 0.438 32 N N 1.672 120.449 118.700 0.128 0.000 2.513 32 N HA 0.513 5.254 4.740 0.002 0.000 0.274 32 N C 0.413 176.080 175.510 0.261 0.000 1.189 32 N CA 0.036 53.207 53.050 0.202 0.000 0.975 32 N CB 0.815 39.462 38.487 0.267 0.000 1.157 32 N HN 0.826 nan 8.380 nan 0.000 0.465 33 A N 0.364 123.310 122.820 0.211 0.000 2.745 33 A HA -0.251 4.071 4.320 0.002 0.000 0.296 33 A C 0.981 178.638 177.584 0.121 0.000 1.500 33 A CA 0.474 52.583 52.037 0.120 0.000 0.766 33 A CB -2.274 16.832 19.000 0.177 0.000 1.030 33 A HN 0.730 nan 8.150 nan 0.000 0.489 34 F N 0.107 120.044 119.950 -0.022 0.000 2.065 34 F HA -0.105 4.424 4.527 0.003 0.000 0.298 34 F C 1.689 177.541 175.800 0.087 0.000 1.112 34 F CA 2.704 60.707 58.000 0.005 0.000 1.212 34 F CB -0.440 38.584 39.000 0.040 0.000 0.975 34 F HN 0.421 nan 8.300 nan 0.000 0.476 35 F N 0.676 120.377 119.950 -0.415 0.000 2.171 35 F HA -0.074 4.454 4.527 0.002 0.000 0.300 35 F C 2.668 178.231 175.800 -0.396 0.000 1.090 35 F CA 0.793 58.373 58.000 -0.700 0.000 1.293 35 F CB -1.896 36.599 39.000 -0.842 0.000 1.013 35 F HN 0.098 nan 8.300 nan 0.000 0.486 36 A N -0.337 122.461 122.820 -0.037 0.000 1.933 36 A HA -0.213 4.108 4.320 0.002 0.000 0.218 36 A C 2.197 179.784 177.584 0.005 0.000 1.175 36 A CA 1.494 53.522 52.037 -0.016 0.000 0.628 36 A CB -0.758 18.240 19.000 -0.004 0.000 0.814 36 A HN 0.440 nan 8.150 nan 0.000 0.444 37 Q N -0.555 119.245 119.800 -0.001 0.000 2.119 37 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 37 Q C 2.179 178.246 176.000 0.112 0.000 0.972 37 Q CA 1.477 57.332 55.803 0.086 0.000 0.847 37 Q CB -0.322 28.503 28.738 0.145 0.000 0.903 37 Q HN 0.511 nan 8.270 nan 0.000 0.433 38 V N 1.491 121.336 119.914 -0.115 0.000 2.261 38 V HA -0.241 3.880 4.120 0.002 0.000 0.246 38 V C 2.167 178.296 176.094 0.059 0.000 1.047 38 V CA 1.781 64.062 62.300 -0.031 0.000 1.015 38 V CB -0.427 31.276 31.823 -0.200 0.000 0.642 38 V HN 0.317 nan 8.190 nan 0.000 0.446 39 E N -0.172 120.053 120.200 0.040 0.000 2.106 39 E HA -0.243 4.108 4.350 0.002 0.000 0.192 39 E C 2.173 178.775 176.600 0.003 0.000 0.984 39 E CA 1.236 57.645 56.400 0.015 0.000 0.806 39 E CB -0.431 29.291 29.700 0.035 0.000 0.750 39 E HN 0.695 nan 8.360 nan 0.000 0.458 40 Q N 0.034 119.853 119.800 0.031 0.000 2.061 40 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 40 Q C 1.964 177.982 176.000 0.029 0.000 0.984 40 Q CA 1.365 57.188 55.803 0.034 0.000 0.846 40 Q CB 0.015 28.789 28.738 0.060 0.000 0.902 40 Q HN 0.169 nan 8.270 nan 0.000 0.421 41 M N 0.137 119.771 119.600 0.057 0.000 2.254 41 M HA -0.101 4.380 4.480 0.002 0.000 0.265 41 M C 2.246 178.541 176.300 -0.008 0.000 1.066 41 M CA 1.392 56.703 55.300 0.019 0.000 1.123 41 M CB -0.966 31.638 32.600 0.006 0.000 1.388 41 M HN 0.273 nan 8.290 nan 0.000 0.425 42 R N -0.175 120.319 120.500 -0.010 0.000 2.081 42 R HA -0.122 4.220 4.340 0.002 0.000 0.235 42 R C 1.636 177.897 176.300 -0.065 0.000 1.131 42 R CA 1.757 57.828 56.100 -0.049 0.000 0.960 42 R CB -0.213 30.024 30.300 -0.105 0.000 0.856 42 R HN 0.368 nan 8.270 nan 0.000 0.436 43 C N 0.721 119.984 119.300 -0.062 0.000 2.573 43 C HA 0.334 4.795 4.460 0.002 0.000 0.273 43 C C 1.329 176.303 174.990 -0.027 0.000 1.346 43 C CA 0.264 59.251 59.018 -0.051 0.000 1.702 43 C CB -0.779 26.933 27.740 -0.046 0.000 1.751 43 C HN 0.848 nan 8.230 nan 0.000 0.583 44 G N 0.882 109.669 108.800 -0.023 0.000 2.155 44 G HA2 -0.253 3.708 3.960 0.002 0.000 0.257 44 G HA3 -0.253 3.708 3.960 0.002 0.000 0.257 44 G C 0.087 174.982 174.900 -0.007 0.000 0.983 44 G CA 0.158 45.248 45.100 -0.016 0.000 0.676 44 G HN 0.546 nan 8.290 nan 0.000 0.528 45 L N 0.532 121.753 121.223 -0.002 0.000 2.479 45 L HA 0.650 4.991 4.340 0.002 0.000 0.249 45 L C 1.282 178.160 176.870 0.013 0.000 1.178 45 L CA 0.046 54.890 54.840 0.007 0.000 0.811 45 L CB 1.123 43.188 42.059 0.009 0.000 1.187 45 L HN 0.439 nan 8.230 nan 0.000 0.480 46 S N -1.136 114.576 115.700 0.020 0.000 2.689 46 S HA 0.309 4.780 4.470 0.002 0.000 0.306 46 S C 0.484 175.109 174.600 0.040 0.000 1.104 46 S CA -0.725 57.490 58.200 0.025 0.000 0.973 46 S CB 1.685 64.898 63.200 0.022 0.000 1.121 46 S HN 0.695 nan 8.310 nan 0.000 0.523 47 K N 0.191 120.619 120.400 0.046 0.000 2.209 47 K HA -0.073 4.249 4.320 0.002 0.000 0.204 47 K C 0.765 177.406 176.600 0.069 0.000 1.048 47 K CA 1.355 57.680 56.287 0.064 0.000 0.940 47 K CB -0.308 32.227 32.500 0.059 0.000 0.729 47 K HN 0.543 nan 8.250 nan 0.000 0.451 48 E N 1.598 121.832 120.200 0.057 0.000 2.418 48 E HA -0.033 4.318 4.350 0.002 0.000 0.197 48 E C -0.302 176.342 176.600 0.074 0.000 1.026 48 E CA 0.595 57.033 56.400 0.064 0.000 0.862 48 E CB -0.208 29.523 29.700 0.050 0.000 0.799 48 E HN 0.415 nan 8.360 nan 0.000 0.518 49 D N 2.347 122.782 120.400 0.059 0.000 2.264 49 D HA 0.109 4.750 4.640 0.002 0.000 0.250 49 D C -2.125 174.203 176.300 0.046 0.000 1.113 49 D CA -1.886 52.141 54.000 0.046 0.000 0.871 49 D CB 1.219 42.035 40.800 0.027 0.000 1.167 49 D HN -0.063 nan 8.370 nan 0.000 0.447 50 P HA 0.062 nan 4.420 nan 0.000 0.238 50 P C -0.231 177.046 177.300 -0.038 0.000 1.794 50 P CA -0.254 62.853 63.100 0.012 0.000 1.088 50 P CB 0.154 31.831 31.700 -0.039 0.000 1.923 51 V N 3.759 123.662 119.914 -0.019 0.000 2.649 51 V HA 0.255 4.376 4.120 0.002 0.000 0.292 51 V C 0.902 176.958 176.094 -0.063 0.000 1.055 51 V CA -0.289 61.986 62.300 -0.041 0.000 1.023 51 V CB 1.611 33.428 31.823 -0.011 0.000 0.992 51 V HN 0.331 nan 8.190 nan 0.000 0.480 52 V N 1.876 121.729 119.914 -0.102 0.000 2.789 52 V HA 0.598 4.719 4.120 0.002 0.000 0.311 52 V C -0.424 175.607 176.094 -0.106 0.000 1.073 52 V CA -0.866 61.365 62.300 -0.116 0.000 0.921 52 V CB 1.358 33.086 31.823 -0.159 0.000 1.009 52 V HN 0.918 nan 8.190 nan 0.000 0.426 53 C N 4.444 123.694 119.300 -0.084 0.000 2.307 53 C HA 0.839 5.300 4.460 0.002 0.000 0.340 53 C C 0.038 174.979 174.990 -0.083 0.000 1.275 53 C CA 0.085 59.070 59.018 -0.055 0.000 1.811 53 C CB -0.111 27.611 27.740 -0.029 0.000 2.372 53 C HN 0.875 nan 8.230 nan 0.000 0.531 54 V N 6.394 126.255 119.914 -0.088 0.000 2.680 54 V HA 0.547 4.668 4.120 0.002 0.000 0.309 54 V C -0.440 175.438 176.094 -0.360 0.000 1.052 54 V CA -0.465 61.764 62.300 -0.119 0.000 0.908 54 V CB 1.693 33.527 31.823 0.018 0.000 1.001 54 V HN 0.854 nan 8.190 nan 0.000 0.431 55 Q N 2.945 122.563 119.800 -0.304 0.000 2.290 55 Q HA 0.388 4.729 4.340 0.002 0.000 0.269 55 Q C -0.603 175.297 176.000 -0.167 0.000 1.016 55 Q CA -0.342 55.131 55.803 -0.550 0.000 0.754 55 Q CB 1.309 29.823 28.738 -0.374 0.000 1.247 55 Q HN 0.818 nan 8.270 nan 0.000 0.451 56 W N 2.218 123.671 121.300 0.255 0.000 2.396 56 W HA -0.460 4.201 4.660 0.002 0.000 0.293 56 W C 0.670 177.339 176.519 0.250 0.000 1.500 56 W CA 1.099 58.618 57.345 0.290 0.000 1.481 56 W CB -1.190 28.382 29.460 0.187 0.000 0.903 56 W HN 0.727 nan 8.180 nan 0.000 0.498 57 N N 0.157 119.136 118.700 0.465 0.000 2.230 57 N HA 0.192 4.933 4.740 0.002 0.000 0.202 57 N C -0.726 174.907 175.510 0.205 0.000 1.119 57 N CA 0.214 53.445 53.050 0.302 0.000 0.851 57 N CB 0.446 39.069 38.487 0.228 0.000 0.990 57 N HN 0.010 nan 8.380 nan 0.000 0.497 58 S N 0.541 116.350 115.700 0.183 0.000 2.525 58 S HA 0.429 4.900 4.470 0.002 0.000 0.290 58 S C -0.053 174.564 174.600 0.029 0.000 1.152 58 S CA -0.641 57.615 58.200 0.093 0.000 1.072 58 S CB 1.645 64.900 63.200 0.092 0.000 1.027 58 S HN 0.077 nan 8.310 nan 0.000 0.500 59 I N 3.370 123.935 120.570 -0.008 0.000 2.312 59 I HA 0.235 4.406 4.170 0.002 0.000 0.291 59 I C 1.102 177.178 176.117 -0.068 0.000 1.031 59 I CA -0.095 61.172 61.300 -0.054 0.000 1.293 59 I CB 0.673 38.632 38.000 -0.070 0.000 1.403 59 I HN 0.734 nan 8.210 nan 0.000 0.484 60 I N 3.493 124.010 120.570 -0.089 0.000 3.968 60 I HA 0.576 4.748 4.170 0.002 0.000 0.328 60 I C 0.507 176.505 176.117 -0.197 0.000 1.290 60 I CA 0.035 61.261 61.300 -0.125 0.000 1.163 60 I CB 0.442 38.380 38.000 -0.103 0.000 1.024 60 I HN 0.495 nan 8.210 nan 0.000 0.413 61 A N 0.838 123.562 122.820 -0.160 0.000 2.540 61 A HA 0.705 5.026 4.320 0.002 0.000 0.297 61 A C -1.292 176.217 177.584 -0.126 0.000 1.056 61 A CA -0.396 51.538 52.037 -0.173 0.000 0.700 61 A CB 1.700 20.586 19.000 -0.190 0.000 1.280 61 A HN -0.013 nan 8.150 nan 0.000 0.398 62 V N 2.553 122.386 119.914 -0.135 0.000 2.443 62 V HA 0.553 4.675 4.120 0.002 0.000 0.293 62 V C 0.739 176.747 176.094 -0.143 0.000 1.021 62 V CA -0.192 62.028 62.300 -0.133 0.000 0.848 62 V CB 1.472 33.204 31.823 -0.151 0.000 0.998 62 V HN 1.247 nan 8.190 nan 0.000 0.424 63 S N 3.731 119.392 115.700 -0.065 0.000 2.580 63 S HA 0.216 4.687 4.470 0.002 0.000 0.266 63 S C 0.739 175.326 174.600 -0.022 0.000 1.354 63 S CA 0.098 58.310 58.200 0.020 0.000 1.008 63 S CB 0.421 63.658 63.200 0.062 0.000 0.898 63 S HN 0.522 nan 8.310 nan 0.000 0.555 64 Y N 1.227 121.543 120.300 0.027 0.000 2.263 64 Y HA 0.065 4.617 4.550 0.002 0.000 0.292 64 Y C 2.820 178.742 175.900 0.037 0.000 1.130 64 Y CA 1.302 59.418 58.100 0.026 0.000 1.179 64 Y CB -1.120 37.355 38.460 0.025 0.000 0.998 64 Y HN 0.871 nan 8.280 nan 0.000 0.532 65 A N 0.197 123.131 122.820 0.190 0.000 1.927 65 A HA -0.276 4.045 4.320 0.002 0.000 0.220 65 A C 2.367 180.069 177.584 0.198 0.000 1.185 65 A CA 2.329 54.460 52.037 0.157 0.000 0.639 65 A CB -1.175 17.911 19.000 0.144 0.000 0.820 65 A HN 0.418 nan 8.150 nan 0.000 0.451 66 A N -1.348 121.554 122.820 0.137 0.000 2.081 66 A HA 0.075 4.396 4.320 0.002 0.000 0.214 66 A C 2.135 179.778 177.584 0.098 0.000 1.158 66 A CA 0.761 52.886 52.037 0.147 0.000 0.724 66 A CB -0.293 18.718 19.000 0.018 0.000 0.826 66 A HN 0.507 nan 8.150 nan 0.000 0.463 67 R N 0.304 120.800 120.500 -0.005 0.000 2.096 67 R HA -0.090 4.251 4.340 0.002 0.000 0.235 67 R C 1.747 178.040 176.300 -0.010 0.000 1.127 67 R CA 1.434 57.497 56.100 -0.063 0.000 0.968 67 R CB -0.241 29.934 30.300 -0.208 0.000 0.861 67 R HN 0.468 nan 8.270 nan 0.000 0.440 68 K N -0.261 120.141 120.400 0.003 0.000 2.211 68 K HA -0.163 4.158 4.320 0.002 0.000 0.204 68 K C 1.014 177.514 176.600 -0.166 0.000 1.047 68 K CA 1.231 57.468 56.287 -0.084 0.000 0.935 68 K CB -0.035 32.385 32.500 -0.133 0.000 0.728 68 K HN 0.291 nan 8.250 nan 0.000 0.452 69 Y N 0.048 120.335 120.300 -0.021 0.000 2.470 69 Y HA 0.097 4.648 4.550 0.002 0.000 0.302 69 Y C 1.390 177.271 175.900 -0.031 0.000 1.194 69 Y CA 0.284 58.370 58.100 -0.023 0.000 1.271 69 Y CB 0.478 38.922 38.460 -0.026 0.000 1.092 69 Y HN 0.236 nan 8.280 nan 0.000 0.513 70 G N 0.561 109.401 108.800 0.067 0.000 2.159 70 G HA2 -0.314 3.647 3.960 0.002 0.000 0.256 70 G HA3 -0.314 3.647 3.960 0.002 0.000 0.256 70 G C 0.217 175.125 174.900 0.012 0.000 0.977 70 G CA 0.014 45.130 45.100 0.026 0.000 0.652 70 G HN 0.342 nan 8.290 nan 0.000 0.531 71 I N 1.396 121.977 120.570 0.019 0.000 2.588 71 I HA 0.472 4.643 4.170 0.002 0.000 0.283 71 I C 0.813 176.899 176.117 -0.052 0.000 1.119 71 I CA 0.643 61.932 61.300 -0.018 0.000 1.419 71 I CB 1.440 39.425 38.000 -0.024 0.000 1.394 71 I HN 0.271 nan 8.210 nan 0.000 0.562 72 S N 5.036 120.703 115.700 -0.055 0.000 2.618 72 S HA 0.445 4.917 4.470 0.002 0.000 0.277 72 S C 0.607 175.169 174.600 -0.064 0.000 1.138 72 S CA -0.868 57.292 58.200 -0.067 0.000 0.844 72 S CB 1.812 64.981 63.200 -0.052 0.000 1.127 72 S HN 0.638 nan 8.310 nan 0.000 0.474 73 R N 0.588 121.047 120.500 -0.069 0.000 2.152 73 R HA 0.045 4.386 4.340 0.002 0.000 0.232 73 R C 1.757 178.035 176.300 -0.038 0.000 1.117 73 R CA 1.366 57.429 56.100 -0.061 0.000 0.981 73 R CB -0.256 30.000 30.300 -0.073 0.000 0.870 73 R HN 0.565 nan 8.270 nan 0.000 0.451 74 M N 0.794 120.375 119.600 -0.031 0.000 2.374 74 M HA -0.044 4.437 4.480 0.002 0.000 0.264 74 M C -0.090 176.204 176.300 -0.009 0.000 1.067 74 M CA 0.878 56.169 55.300 -0.016 0.000 1.103 74 M CB -0.512 32.079 32.600 -0.014 0.000 1.402 74 M HN -0.021 nan 8.290 nan 0.000 0.444 75 D N 2.003 122.393 120.400 -0.017 0.000 2.424 75 D HA 0.068 4.710 4.640 0.002 0.000 0.244 75 D C 0.513 176.811 176.300 -0.003 0.000 1.134 75 D CA 0.345 54.338 54.000 -0.012 0.000 0.881 75 D CB 1.048 41.833 40.800 -0.025 0.000 1.191 75 D HN 0.259 nan 8.370 nan 0.000 0.445 76 T N -0.439 114.122 114.554 0.011 0.000 2.828 76 T HA 0.118 4.469 4.350 0.002 0.000 0.290 76 T C 1.522 176.230 174.700 0.013 0.000 1.019 76 T CA -0.809 61.309 62.100 0.029 0.000 1.031 76 T CB 1.026 69.923 68.868 0.048 0.000 1.001 76 T HN 0.209 nan 8.240 nan 0.000 0.531 77 I N 1.188 121.775 120.570 0.029 0.000 2.286 77 I HA -0.153 4.018 4.170 0.002 0.000 0.248 77 I C 2.431 178.551 176.117 0.005 0.000 1.115 77 I CA 1.505 62.799 61.300 -0.011 0.000 1.392 77 I CB -0.614 37.403 38.000 0.030 0.000 1.065 77 I HN 0.606 nan 8.210 nan 0.000 0.418 78 Q N 0.331 120.165 119.800 0.056 0.000 2.084 78 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 78 Q C 2.140 178.154 176.000 0.023 0.000 0.978 78 Q CA 1.873 57.709 55.803 0.055 0.000 0.844 78 Q CB -0.620 28.161 28.738 0.073 0.000 0.898 78 Q HN 0.636 nan 8.270 nan 0.000 0.426 79 E N 1.050 121.260 120.200 0.017 0.000 2.118 79 E HA -0.145 4.206 4.350 0.002 0.000 0.195 79 E C 1.976 178.568 176.600 -0.013 0.000 0.992 79 E CA 1.019 57.421 56.400 0.005 0.000 0.804 79 E CB -0.115 29.588 29.700 0.006 0.000 0.741 79 E HN 0.369 nan 8.360 nan 0.000 0.458 80 A N 1.100 123.902 122.820 -0.031 0.000 1.873 80 A HA -0.147 4.175 4.320 0.002 0.000 0.215 80 A C 2.195 179.732 177.584 -0.077 0.000 1.186 80 A CA 0.991 52.992 52.037 -0.060 0.000 0.616 80 A CB -0.654 18.291 19.000 -0.092 0.000 0.823 80 A HN 0.117 nan 8.150 nan 0.000 0.442 81 L N -0.401 120.777 121.223 -0.076 0.000 2.043 81 L HA -0.251 4.090 4.340 0.002 0.000 0.212 81 L C 2.556 179.394 176.870 -0.053 0.000 1.075 81 L CA 2.033 56.828 54.840 -0.075 0.000 0.752 81 L CB -0.448 41.588 42.059 -0.038 0.000 0.891 81 L HN 0.430 nan 8.230 nan 0.000 0.432 82 K N 0.461 120.845 120.400 -0.027 0.000 2.074 82 K HA -0.238 4.083 4.320 0.002 0.000 0.209 82 K C 2.041 178.630 176.600 -0.018 0.000 1.048 82 K CA 1.699 57.978 56.287 -0.014 0.000 0.926 82 K CB 0.047 32.547 32.500 -0.001 0.000 0.713 82 K HN 0.293 nan 8.250 nan 0.000 0.444 83 K N -1.037 119.349 120.400 -0.023 0.000 2.243 83 K HA -0.047 4.275 4.320 0.002 0.000 0.201 83 K C 2.122 178.702 176.600 -0.034 0.000 1.051 83 K CA 0.969 57.257 56.287 0.002 0.000 0.970 83 K CB 0.151 32.665 32.500 0.024 0.000 0.755 83 K HN 0.221 nan 8.250 nan 0.000 0.465 84 C N -0.837 118.370 119.300 -0.154 0.000 3.095 84 C HA 0.171 4.632 4.460 0.002 0.000 0.472 84 C C 1.440 176.240 174.990 -0.317 0.000 1.348 84 C CA 0.509 59.284 59.018 -0.404 0.000 2.206 84 C CB 0.148 27.561 27.740 -0.545 0.000 3.088 84 C HN 0.583 nan 8.230 nan 0.000 0.599 85 S N 1.519 117.108 115.700 -0.184 0.000 1.637 85 S HA -0.311 4.160 4.470 0.002 0.000 0.232 85 S C 0.811 175.337 174.600 -0.123 0.000 0.808 85 S CA 1.961 60.090 58.200 -0.118 0.000 1.437 85 S CB -1.582 61.569 63.200 -0.081 0.000 1.838 85 S HN 0.873 nan 8.310 nan 0.000 0.525 86 N N 3.125 121.724 118.700 -0.169 0.000 2.362 86 N HA 0.149 4.891 4.740 0.002 0.000 0.204 86 N C 0.131 175.539 175.510 -0.169 0.000 1.166 86 N CA -0.047 52.921 53.050 -0.137 0.000 0.831 86 N CB -0.362 38.063 38.487 -0.103 0.000 1.008 86 N HN 0.545 nan 8.380 nan 0.000 0.472 87 L N 1.252 122.347 121.223 -0.213 0.000 2.543 87 L HA 0.063 4.404 4.340 0.002 0.000 0.285 87 L C 0.021 176.792 176.870 -0.164 0.000 1.236 87 L CA 0.648 55.365 54.840 -0.205 0.000 0.871 87 L CB 0.253 42.176 42.059 -0.226 0.000 1.121 87 L HN 0.140 nan 8.230 nan 0.000 0.501 88 I N 6.978 127.458 120.570 -0.150 0.000 2.460 88 I HA 0.288 4.459 4.170 0.002 0.000 0.277 88 I C -2.180 173.830 176.117 -0.179 0.000 1.057 88 I CA -1.584 59.645 61.300 -0.117 0.000 1.179 88 I CB 1.057 39.025 38.000 -0.054 0.000 1.329 88 I HN 0.514 nan 8.210 nan 0.000 0.478 89 P HA 0.356 nan 4.420 nan 0.000 0.286 89 P C -0.620 176.558 177.300 -0.205 0.000 1.269 89 P CA -0.059 62.712 63.100 -0.548 0.000 0.787 89 P CB 1.393 32.225 31.700 -1.446 0.000 0.920 90 I N 3.014 123.557 120.570 -0.044 0.000 2.468 90 I HA 0.246 4.417 4.170 0.002 0.000 0.285 90 I C 0.629 176.908 176.117 0.271 0.000 1.039 90 I CA -0.830 60.578 61.300 0.178 0.000 1.074 90 I CB 1.558 39.612 38.000 0.091 0.000 1.228 90 I HN 0.422 nan 8.210 nan 0.000 0.436 91 H N 5.013 124.299 119.070 0.359 0.000 2.629 91 H HA 0.174 4.731 4.556 0.002 0.000 0.357 91 H C -0.014 175.457 175.328 0.238 0.000 1.121 91 H CA 0.055 56.279 56.048 0.294 0.000 1.406 91 H CB 1.629 31.564 29.762 0.290 0.000 1.456 91 H HN 0.704 nan 8.280 nan 0.000 0.579 92 T N 1.367 115.890 114.554 -0.051 0.000 2.903 92 T HA 0.339 4.690 4.350 0.002 0.000 0.314 92 T C 0.469 175.167 174.700 -0.004 0.000 1.078 92 T CA -0.410 61.714 62.100 0.040 0.000 1.114 92 T CB 0.483 69.287 68.868 -0.106 0.000 0.987 92 T HN 0.671 nan 8.240 nan 0.000 0.548 93 A N 2.099 124.614 122.820 -0.508 0.000 2.466 93 A HA 0.557 4.879 4.320 0.002 0.000 0.238 93 A C 0.569 177.944 177.584 -0.348 0.000 1.074 93 A CA -0.224 51.353 52.037 -0.767 0.000 0.774 93 A CB -0.382 17.728 19.000 -1.484 0.000 1.015 93 A HN 1.721 nan 8.150 nan 0.000 0.498 94 V N -1.388 118.439 119.914 -0.144 0.000 3.040 94 V HA 0.775 4.896 4.120 0.002 0.000 0.312 94 V C -0.730 175.428 176.094 0.106 0.000 1.115 94 V CA -1.023 61.315 62.300 0.063 0.000 0.998 94 V CB 1.554 33.494 31.823 0.195 0.000 1.042 94 V HN 0.650 nan 8.190 nan 0.000 0.433 95 F N 1.546 121.662 119.950 0.277 0.000 2.408 95 F HA 0.600 5.128 4.527 0.002 0.000 0.344 95 F C 0.526 176.438 175.800 0.185 0.000 1.112 95 F CA -0.191 57.919 58.000 0.183 0.000 1.096 95 F CB 1.599 40.702 39.000 0.172 0.000 1.129 95 F HN 0.563 nan 8.300 nan 0.000 0.486 96 K N 3.680 124.166 120.400 0.143 0.000 2.110 96 K HA 0.206 4.528 4.320 0.002 0.000 0.263 96 K C -0.072 176.313 176.600 -0.357 0.000 0.975 96 K CA -0.820 55.344 56.287 -0.205 0.000 0.895 96 K CB 0.968 33.345 32.500 -0.205 0.000 1.060 96 K HN 0.559 nan 8.250 nan 0.000 0.448 97 K N 1.974 121.996 120.400 -0.631 0.000 2.511 97 K HA -0.082 4.239 4.320 0.002 0.000 0.280 97 K C 0.296 176.524 176.600 -0.621 0.000 1.008 97 K CA 1.511 57.198 56.287 -0.999 0.000 1.050 97 K CB -0.162 31.573 32.500 -1.275 0.000 0.889 97 K HN 0.908 nan 8.250 nan 0.000 0.484 98 G N 3.127 111.590 108.800 -0.562 0.000 2.160 98 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 98 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 98 G C -0.370 174.401 174.900 -0.215 0.000 1.008 98 G CA 0.466 45.367 45.100 -0.332 0.000 0.724 98 G HN 0.688 nan 8.290 nan 0.000 0.514 99 E N -0.185 119.870 120.200 -0.241 0.000 2.288 99 E HA 0.444 4.795 4.350 0.002 0.000 0.268 99 E C -0.468 176.052 176.600 -0.134 0.000 0.885 99 E CA -0.504 55.748 56.400 -0.247 0.000 0.767 99 E CB 1.097 30.413 29.700 -0.641 0.000 1.220 99 E HN 0.204 nan 8.360 nan 0.000 0.427 100 D N 2.098 122.538 120.400 0.067 0.000 2.615 100 D HA 0.123 4.764 4.640 0.002 0.000 0.236 100 D C -0.500 176.040 176.300 0.400 0.000 1.233 100 D CA -0.311 53.816 54.000 0.210 0.000 0.829 100 D CB -0.578 40.332 40.800 0.184 0.000 1.024 100 D HN 0.256 nan 8.370 nan 0.000 0.490 101 F N -1.674 118.430 119.950 0.257 0.000 2.619 101 F HA 0.648 5.177 4.527 0.002 0.000 0.308 101 F C -0.776 174.937 175.800 -0.145 0.000 1.097 101 F CA -1.861 56.147 58.000 0.012 0.000 0.953 101 F CB 0.879 39.790 39.000 -0.148 0.000 1.287 101 F HN -0.072 nan 8.300 nan 0.000 0.446 102 W N 1.813 122.860 121.300 -0.422 0.000 2.415 102 W HA 0.821 5.482 4.660 0.002 0.000 0.355 102 W C -1.588 174.753 176.519 -0.297 0.000 1.161 102 W CA -0.892 55.989 57.345 -0.774 0.000 1.315 102 W CB 1.285 30.017 29.460 -1.213 0.000 1.261 102 W HN 0.922 nan 8.180 nan 0.000 0.636 103 Q N 0.459 120.333 119.800 0.122 0.000 2.462 103 Q HA 0.373 4.714 4.340 0.002 0.000 0.285 103 Q C -2.198 173.683 176.000 -0.199 0.000 1.035 103 Q CA -0.839 54.969 55.803 0.009 0.000 0.799 103 Q CB 3.194 31.872 28.738 -0.099 0.000 1.452 103 Q HN 0.580 nan 8.270 nan 0.000 0.404 104 Y N 1.208 121.427 120.300 -0.135 0.000 2.341 104 Y HA 0.342 4.893 4.550 0.002 0.000 0.337 104 Y C -0.309 175.382 175.900 -0.347 0.000 1.014 104 Y CA -0.534 57.479 58.100 -0.144 0.000 1.111 104 Y CB 1.234 39.695 38.460 0.002 0.000 1.194 104 Y HN 0.512 nan 8.280 nan 0.000 0.462 105 H N 3.107 122.307 119.070 0.217 0.000 2.360 105 H HA 0.164 4.721 4.556 0.002 0.000 0.233 105 H C -0.879 174.514 175.328 0.108 0.000 1.473 105 H CA -0.752 55.357 56.048 0.100 0.000 1.352 105 H CB 0.061 29.814 29.762 -0.016 0.000 1.493 105 H HN 0.715 nan 8.280 nan 0.000 0.533 106 D N 0.532 121.044 120.400 0.188 0.000 2.382 106 D HA 0.119 4.760 4.640 0.002 0.000 0.240 106 D C 1.542 177.921 176.300 0.131 0.000 1.146 106 D CA 1.017 55.113 54.000 0.159 0.000 0.897 106 D CB 0.957 41.811 40.800 0.090 0.000 1.197 106 D HN 0.773 nan 8.370 nan 0.000 0.432 107 G N 0.336 109.228 108.800 0.154 0.000 2.153 107 G HA2 -0.257 3.705 3.960 0.002 0.000 0.252 107 G HA3 -0.257 3.705 3.960 0.002 0.000 0.252 107 G C 0.143 175.033 174.900 -0.015 0.000 0.994 107 G CA 0.421 45.585 45.100 0.107 0.000 0.698 107 G HN 0.586 nan 8.290 nan 0.000 0.521 108 C N -1.080 118.179 119.300 -0.067 0.000 2.848 108 C HA 1.070 5.531 4.460 0.002 0.000 0.317 108 C C 0.772 175.413 174.990 -0.583 0.000 1.260 108 C CA 0.243 59.095 59.018 -0.276 0.000 1.656 108 C CB 1.398 29.041 27.740 -0.162 0.000 2.174 108 C HN 2.024 nan 8.230 nan 0.000 0.479 109 G N 0.494 108.841 108.800 -0.754 0.000 2.359 109 G HA2 0.287 4.248 3.960 0.002 0.000 0.314 109 G HA3 0.287 4.248 3.960 0.002 0.000 0.314 109 G C 0.343 174.800 174.900 -0.738 0.000 1.364 109 G CA 0.252 44.804 45.100 -0.912 0.000 0.978 109 G HN 1.377 nan 8.290 nan 0.000 0.615 110 S N -1.529 114.039 115.700 -0.220 0.000 2.500 110 S HA -0.077 4.394 4.470 0.002 0.000 0.239 110 S C 1.707 176.339 174.600 0.053 0.000 0.989 110 S CA 2.029 60.232 58.200 0.005 0.000 0.951 110 S CB -0.564 62.755 63.200 0.199 0.000 0.759 110 S HN 1.551 nan 8.310 nan 0.000 0.523 111 W N 0.999 122.341 121.300 0.071 0.000 3.197 111 W HA 0.602 5.264 4.660 0.002 0.000 0.274 111 W C -0.383 176.159 176.519 0.039 0.000 1.297 111 W CA -0.677 56.700 57.345 0.052 0.000 1.662 111 W CB -0.388 29.102 29.460 0.050 0.000 1.106 111 W HN -0.066 nan 8.180 nan 0.000 0.663 112 V N 3.037 122.721 119.914 -0.383 0.000 2.546 112 V HA 0.052 4.174 4.120 0.002 0.000 0.284 112 V C 1.138 177.172 176.094 -0.100 0.000 1.050 112 V CA -0.310 61.853 62.300 -0.229 0.000 0.981 112 V CB 1.487 33.104 31.823 -0.344 0.000 0.990 112 V HN -0.031 nan 8.190 nan 0.000 0.474 113 Q N 1.325 121.107 119.800 -0.031 0.000 2.083 113 Q HA -0.053 4.288 4.340 0.002 0.000 0.198 113 Q C 1.008 176.990 176.000 -0.031 0.000 0.969 113 Q CA 0.976 56.771 55.803 -0.014 0.000 0.838 113 Q CB -0.256 28.488 28.738 0.009 0.000 0.900 113 Q HN 0.816 nan 8.270 nan 0.000 0.436 114 D N 0.808 121.185 120.400 -0.038 0.000 2.570 114 D HA -0.082 4.560 4.640 0.002 0.000 0.243 114 D C -1.665 174.604 176.300 -0.051 0.000 1.171 114 D CA -0.793 53.184 54.000 -0.038 0.000 0.879 114 D CB 0.944 41.721 40.800 -0.038 0.000 1.143 114 D HN 0.120 nan 8.370 nan 0.000 0.511 115 P HA -0.068 nan 4.420 nan 0.000 0.226 115 P C 0.872 178.146 177.300 -0.043 0.000 1.153 115 P CA 0.527 63.604 63.100 -0.038 0.000 0.777 115 P CB 0.244 31.930 31.700 -0.023 0.000 0.794 116 A N 0.980 123.776 122.820 -0.040 0.000 1.929 116 A HA -0.092 4.230 4.320 0.002 0.000 0.216 116 A C 1.684 179.232 177.584 -0.061 0.000 1.176 116 A CA 1.064 53.077 52.037 -0.040 0.000 0.628 116 A CB -0.775 18.209 19.000 -0.027 0.000 0.816 116 A HN 0.156 nan 8.150 nan 0.000 0.444 117 K N 1.151 121.504 120.400 -0.078 0.000 3.165 117 K HA 0.177 4.499 4.320 0.002 0.000 0.259 117 K C -0.696 175.800 176.600 -0.174 0.000 1.282 117 K CA -0.052 56.168 56.287 -0.112 0.000 1.259 117 K CB 0.183 32.621 32.500 -0.104 0.000 1.546 117 K HN 0.368 nan 8.250 nan 0.000 0.384 118 Q N 0.938 120.643 119.800 -0.158 0.000 2.342 118 Q HA 0.399 4.740 4.340 0.002 0.000 0.267 118 Q C -0.141 175.740 176.000 -0.198 0.000 1.038 118 Q CA -0.585 55.114 55.803 -0.173 0.000 0.832 118 Q CB 2.315 30.993 28.738 -0.102 0.000 1.323 118 Q HN 0.337 nan 8.270 nan 0.000 0.448 119 I N 1.326 121.759 120.570 -0.228 0.000 2.310 119 I HA 0.120 4.291 4.170 0.002 0.000 0.287 119 I C 0.571 176.683 176.117 -0.008 0.000 1.073 119 I CA -0.416 60.718 61.300 -0.277 0.000 1.216 119 I CB 0.985 38.700 38.000 -0.475 0.000 1.415 119 I HN 0.332 nan 8.210 nan 0.000 0.480 120 S N 4.429 120.176 115.700 0.078 0.000 2.498 120 S HA 0.109 4.581 4.470 0.002 0.000 0.281 120 S C 1.338 176.080 174.600 0.236 0.000 1.265 120 S CA -0.600 57.694 58.200 0.158 0.000 1.071 120 S CB 0.896 64.192 63.200 0.160 0.000 0.894 120 S HN 0.425 nan 8.310 nan 0.000 0.491 121 V N 5.296 125.189 119.914 -0.034 0.000 2.407 121 V HA -0.118 4.004 4.120 0.002 0.000 0.248 121 V C 2.432 178.445 176.094 -0.134 0.000 1.055 121 V CA 2.128 64.174 62.300 -0.422 0.000 1.049 121 V CB -0.955 30.437 31.823 -0.717 0.000 0.662 121 V HN 0.942 nan 8.190 nan 0.000 0.455 122 E N 0.887 121.078 120.200 -0.014 0.000 2.077 122 E HA -0.235 4.117 4.350 0.002 0.000 0.193 122 E C 1.319 178.049 176.600 0.217 0.000 0.989 122 E CA 1.523 57.960 56.400 0.061 0.000 0.800 122 E CB 0.009 29.737 29.700 0.046 0.000 0.746 122 E HN 0.856 nan 8.360 nan 0.000 0.452 123 D N -1.500 119.009 120.400 0.183 0.000 2.462 123 D HA 0.054 4.695 4.640 0.002 0.000 0.221 123 D C -0.516 175.768 176.300 -0.026 0.000 1.173 123 D CA -0.149 53.915 54.000 0.107 0.000 0.831 123 D CB -0.272 40.436 40.800 -0.154 0.000 1.001 123 D HN 0.153 nan 8.370 nan 0.000 0.499 124 H N -0.288 119.033 119.070 0.419 0.000 2.747 124 H HA 0.578 5.135 4.556 0.002 0.000 0.371 124 H C -0.840 174.900 175.328 0.686 0.000 1.161 124 H CA -0.809 55.535 56.048 0.494 0.000 1.167 124 H CB 2.404 32.456 29.762 0.484 0.000 1.732 124 H HN -0.206 nan 8.280 nan 0.000 0.544 125 K N 1.721 122.595 120.400 0.791 0.000 2.427 125 K HA 0.393 4.714 4.320 0.002 0.000 0.252 125 K C -0.894 176.040 176.600 0.556 0.000 0.931 125 K CA -0.911 55.800 56.287 0.708 0.000 0.793 125 K CB 2.170 35.055 32.500 0.642 0.000 1.211 125 K HN 0.406 nan 8.250 nan 0.000 0.426 126 V N 1.220 121.353 119.914 0.364 0.000 2.924 126 V HA 0.396 4.518 4.120 0.002 0.000 0.305 126 V C -0.490 175.693 176.094 0.150 0.000 1.073 126 V CA 0.130 62.494 62.300 0.108 0.000 1.098 126 V CB 1.580 33.332 31.823 -0.119 0.000 1.000 126 V HN 0.703 nan 8.190 nan 0.000 0.484 127 S N 3.743 119.392 115.700 -0.084 0.000 2.502 127 S HA 0.598 5.069 4.470 0.002 0.000 0.304 127 S C 0.123 174.499 174.600 -0.373 0.000 1.097 127 S CA -0.845 57.232 58.200 -0.206 0.000 1.045 127 S CB 1.223 64.041 63.200 -0.637 0.000 1.019 127 S HN 0.795 nan 8.310 nan 0.000 0.481 128 L N 4.076 125.172 121.223 -0.211 0.000 2.667 128 L HA 0.274 4.615 4.340 0.002 0.000 0.232 128 L C 2.088 178.745 176.870 -0.355 0.000 1.138 128 L CA 0.098 54.822 54.840 -0.193 0.000 0.921 128 L CB -0.169 41.938 42.059 0.080 0.000 1.180 128 L HN 0.738 nan 8.230 nan 0.000 0.487 129 E N 1.934 121.867 120.200 -0.446 0.000 2.070 129 E HA -0.216 4.135 4.350 0.002 0.000 0.197 129 E C -0.714 175.636 176.600 -0.416 0.000 1.004 129 E CA 1.708 57.909 56.400 -0.332 0.000 0.805 129 E CB -0.463 29.090 29.700 -0.246 0.000 0.744 129 E HN 0.257 nan 8.360 nan 0.000 0.451 130 P HA -0.149 nan 4.420 nan 0.000 0.218 130 P C 0.442 177.466 177.300 -0.461 0.000 1.148 130 P CA 1.403 64.145 63.100 -0.597 0.000 0.822 130 P CB -0.156 31.071 31.700 -0.788 0.000 0.784 131 Y N -0.701 119.407 120.300 -0.320 0.000 2.243 131 Y HA -0.029 4.522 4.550 0.002 0.000 0.293 131 Y C 2.588 178.496 175.900 0.013 0.000 1.124 131 Y CA 0.452 58.364 58.100 -0.314 0.000 1.159 131 Y CB -0.614 37.334 38.460 -0.853 0.000 1.008 131 Y HN -0.218 nan 8.280 nan 0.000 0.527 132 R N 0.496 121.040 120.500 0.074 0.000 2.105 132 R HA -0.153 4.188 4.340 0.002 0.000 0.239 132 R C 2.232 178.589 176.300 0.095 0.000 1.135 132 R CA 1.455 57.613 56.100 0.095 0.000 0.967 132 R CB -0.304 30.024 30.300 0.046 0.000 0.861 132 R HN 0.392 nan 8.270 nan 0.000 0.442 133 R N 0.185 120.723 120.500 0.065 0.000 2.115 133 R HA -0.063 4.279 4.340 0.002 0.000 0.226 133 R C 1.968 178.349 176.300 0.135 0.000 1.100 133 R CA 0.790 56.942 56.100 0.087 0.000 0.980 133 R CB 0.017 30.365 30.300 0.080 0.000 0.875 133 R HN 0.202 nan 8.270 nan 0.000 0.445 134 E N 0.176 120.489 120.200 0.187 0.000 2.158 134 E HA -0.080 4.271 4.350 0.002 0.000 0.191 134 E C 1.887 178.699 176.600 0.353 0.000 0.982 134 E CA 0.714 57.294 56.400 0.299 0.000 0.823 134 E CB -0.071 29.816 29.700 0.313 0.000 0.766 134 E HN 0.094 nan 8.360 nan 0.000 0.468 135 S N 0.767 116.662 115.700 0.325 0.000 2.382 135 S HA -0.182 4.289 4.470 0.002 0.000 0.228 135 S C 2.024 176.684 174.600 0.099 0.000 1.027 135 S CA 1.349 59.626 58.200 0.127 0.000 0.991 135 S CB 0.050 63.284 63.200 0.056 0.000 0.823 135 S HN 0.018 nan 8.310 nan 0.000 0.469 136 R N 1.379 121.940 120.500 0.103 0.000 2.096 136 R HA 0.072 4.413 4.340 0.002 0.000 0.235 136 R C 2.162 178.510 176.300 0.080 0.000 1.127 136 R CA 1.658 57.802 56.100 0.074 0.000 0.968 136 R CB -0.333 30.003 30.300 0.060 0.000 0.861 136 R HN 0.404 nan 8.270 nan 0.000 0.440 137 K N -0.450 120.013 120.400 0.105 0.000 2.057 137 K HA -0.048 4.273 4.320 0.002 0.000 0.207 137 K C 2.070 178.703 176.600 0.054 0.000 1.049 137 K CA 1.350 57.689 56.287 0.087 0.000 0.931 137 K CB -0.235 32.338 32.500 0.122 0.000 0.714 137 K HN 0.230 nan 8.250 nan 0.000 0.440 138 A N 1.543 124.413 122.820 0.085 0.000 1.883 138 A HA -0.170 4.152 4.320 0.002 0.000 0.217 138 A C 2.151 179.722 177.584 -0.021 0.000 1.186 138 A CA 1.305 53.333 52.037 -0.016 0.000 0.624 138 A CB -0.582 18.485 19.000 0.111 0.000 0.822 138 A HN 0.108 nan 8.150 nan 0.000 0.444 139 L N -0.183 121.132 121.223 0.152 0.000 1.989 139 L HA -0.209 4.133 4.340 0.002 0.000 0.211 139 L C 2.464 179.413 176.870 0.132 0.000 1.071 139 L CA 2.299 57.274 54.840 0.225 0.000 0.749 139 L CB -0.504 41.631 42.059 0.127 0.000 0.890 139 L HN 0.345 nan 8.230 nan 0.000 0.431 140 K N -0.549 119.886 120.400 0.059 0.000 2.089 140 K HA -0.228 4.093 4.320 0.002 0.000 0.210 140 K C 2.024 178.623 176.600 -0.002 0.000 1.048 140 K CA 1.828 58.134 56.287 0.031 0.000 0.926 140 K CB -0.408 32.103 32.500 0.019 0.000 0.714 140 K HN 0.308 nan 8.250 nan 0.000 0.448 141 I N -0.168 120.353 120.570 -0.081 0.000 2.202 141 I HA -0.249 3.922 4.170 0.002 0.000 0.242 141 I C 2.032 178.074 176.117 -0.125 0.000 1.091 141 I CA 1.365 62.572 61.300 -0.154 0.000 1.368 141 I CB -0.364 37.464 38.000 -0.286 0.000 1.058 141 I HN 0.073 nan 8.210 nan 0.000 0.410 142 F N 1.353 121.307 119.950 0.007 0.000 2.102 142 F HA -0.217 4.312 4.527 0.002 0.000 0.298 142 F C 2.506 178.307 175.800 0.002 0.000 1.105 142 F CA 1.358 59.356 58.000 -0.003 0.000 1.239 142 F CB -0.366 38.621 39.000 -0.021 0.000 0.991 142 F HN -0.120 nan 8.300 nan 0.000 0.474 143 K N 0.105 120.622 120.400 0.194 0.000 2.360 143 K HA -0.121 4.200 4.320 0.002 0.000 0.201 143 K C 2.057 178.701 176.600 0.073 0.000 1.046 143 K CA 1.285 57.639 56.287 0.112 0.000 0.945 143 K CB -0.255 32.297 32.500 0.086 0.000 0.750 143 K HN 0.272 nan 8.250 nan 0.000 0.464 144 S N -0.129 115.606 115.700 0.058 0.000 2.461 144 S HA 0.032 4.504 4.470 0.002 0.000 0.228 144 S C 1.923 176.548 174.600 0.042 0.000 1.005 144 S CA 0.586 58.808 58.200 0.037 0.000 0.942 144 S CB 0.257 63.466 63.200 0.015 0.000 0.776 144 S HN 0.237 nan 8.310 nan 0.000 0.514 145 A N -0.642 122.214 122.820 0.061 0.000 2.197 145 A HA 0.519 4.841 4.320 0.002 0.000 0.210 145 A C 0.771 178.397 177.584 0.069 0.000 1.180 145 A CA 0.206 52.281 52.037 0.063 0.000 0.846 145 A CB -0.271 18.775 19.000 0.076 0.000 0.884 145 A HN 0.618 nan 8.150 nan 0.000 0.487 146 C N 0.218 119.564 119.300 0.077 0.000 2.880 146 C HA 0.533 4.995 4.460 0.002 0.000 0.320 146 C C -0.117 174.905 174.990 0.053 0.000 1.176 146 C CA -0.144 58.913 59.018 0.064 0.000 1.390 146 C CB 1.532 29.316 27.740 0.072 0.000 1.846 146 C HN 0.572 nan 8.230 nan 0.000 0.478 147 D N 2.494 122.917 120.400 0.040 0.000 2.339 147 D HA 0.187 4.828 4.640 0.002 0.000 0.217 147 D C -0.097 176.219 176.300 0.027 0.000 1.050 147 D CA 0.247 54.266 54.000 0.032 0.000 0.856 147 D CB 0.171 40.986 40.800 0.026 0.000 0.922 147 D HN 0.277 nan 8.370 nan 0.000 0.518 148 L N 0.799 122.038 121.223 0.026 0.000 2.555 148 L HA 0.450 4.792 4.340 0.002 0.000 0.264 148 L C -1.735 175.144 176.870 0.014 0.000 0.972 148 L CA -0.846 54.004 54.840 0.016 0.000 0.876 148 L CB 2.028 44.094 42.059 0.011 0.000 1.216 148 L HN -0.154 nan 8.230 nan 0.000 0.415 149 V N 4.342 124.263 119.914 0.012 0.000 2.569 149 V HA 0.507 4.629 4.120 0.002 0.000 0.301 149 V C -0.478 175.613 176.094 -0.005 0.000 1.044 149 V CA -0.640 61.659 62.300 -0.002 0.000 0.874 149 V CB 2.040 33.874 31.823 0.019 0.000 1.002 149 V HN 0.740 nan 8.190 nan 0.000 0.424 150 E N 4.895 125.094 120.200 -0.002 0.000 2.166 150 E HA 0.453 4.804 4.350 0.002 0.000 0.275 150 E C -0.297 176.291 176.600 -0.020 0.000 0.941 150 E CA -0.891 55.515 56.400 0.010 0.000 0.784 150 E CB 1.439 31.161 29.700 0.037 0.000 1.115 150 E HN 0.614 nan 8.360 nan 0.000 0.399 151 R N 3.729 124.211 120.500 -0.030 0.000 2.272 151 R HA 0.221 4.562 4.340 0.002 0.000 0.334 151 R C 0.295 176.561 176.300 -0.057 0.000 1.117 151 R CA 0.378 56.439 56.100 -0.065 0.000 0.966 151 R CB 0.437 30.716 30.300 -0.035 0.000 1.049 151 R HN 0.692 nan 8.270 nan 0.000 0.477 152 A N 3.126 125.880 122.820 -0.111 0.000 1.930 152 A HA 0.011 4.332 4.320 0.002 0.000 0.215 152 A C 0.458 177.985 177.584 -0.095 0.000 1.176 152 A CA 1.319 53.288 52.037 -0.112 0.000 0.632 152 A CB 0.079 18.956 19.000 -0.205 0.000 0.819 152 A HN 0.768 nan 8.150 nan 0.000 0.445 153 S N -2.956 112.680 115.700 -0.107 0.000 2.727 153 S HA 0.432 4.903 4.470 0.002 0.000 0.278 153 S C 0.574 175.126 174.600 -0.082 0.000 1.186 153 S CA 0.067 58.235 58.200 -0.054 0.000 0.836 153 S CB 0.155 63.335 63.200 -0.033 0.000 1.186 153 S HN 0.274 nan 8.310 nan 0.000 0.499 154 I N 1.157 121.703 120.570 -0.039 0.000 2.454 154 I HA -0.129 4.043 4.170 0.002 0.000 0.254 154 I C 0.596 176.551 176.117 -0.270 0.000 1.156 154 I CA 2.077 63.348 61.300 -0.049 0.000 1.433 154 I CB -0.123 37.949 38.000 0.119 0.000 1.082 154 I HN 0.795 nan 8.210 nan 0.000 0.432 155 D N -0.721 119.496 120.400 -0.306 0.000 2.599 155 D HA 0.174 4.815 4.640 0.002 0.000 0.249 155 D C -0.265 175.823 176.300 -0.353 0.000 1.313 155 D CA -0.188 53.506 54.000 -0.511 0.000 0.815 155 D CB -0.023 40.516 40.800 -0.436 0.000 1.077 155 D HN 0.326 nan 8.370 nan 0.000 0.492 156 E N 0.021 120.024 120.200 -0.327 0.000 2.308 156 E HA 0.500 4.852 4.350 0.002 0.000 0.275 156 E C -0.865 175.434 176.600 -0.502 0.000 0.890 156 E CA -1.173 54.954 56.400 -0.455 0.000 0.754 156 E CB 3.156 32.630 29.700 -0.377 0.000 1.207 156 E HN 0.072 nan 8.360 nan 0.000 0.426 157 V N -0.880 118.603 119.914 -0.718 0.000 3.001 157 V HA 0.701 4.822 4.120 0.002 0.000 0.314 157 V C -1.138 174.510 176.094 -0.744 0.000 1.099 157 V CA -0.812 61.105 62.300 -0.639 0.000 0.989 157 V CB 1.348 32.725 31.823 -0.743 0.000 1.040 157 V HN 0.566 nan 8.190 nan 0.000 0.434 158 F N 1.791 121.557 119.950 -0.307 0.000 2.492 158 F HA 0.805 5.334 4.527 0.003 0.000 0.327 158 F C -0.067 175.609 175.800 -0.206 0.000 1.079 158 F CA -0.737 57.138 58.000 -0.209 0.000 0.967 158 F CB 2.040 40.959 39.000 -0.135 0.000 1.169 158 F HN 0.369 nan 8.300 nan 0.000 0.472 159 L N 1.885 123.134 121.223 0.044 0.000 2.381 159 L HA 0.446 4.787 4.340 0.002 0.000 0.268 159 L C -1.301 175.592 176.870 0.038 0.000 0.997 159 L CA -0.944 53.901 54.840 0.007 0.000 0.818 159 L CB 2.029 44.072 42.059 -0.026 0.000 1.310 159 L HN 0.451 nan 8.230 nan 0.000 0.416 160 D N 2.719 123.134 120.400 0.024 0.000 2.392 160 D HA 0.325 4.967 4.640 0.002 0.000 0.228 160 D C 0.200 176.514 176.300 0.022 0.000 1.074 160 D CA -0.278 53.735 54.000 0.021 0.000 0.838 160 D CB 1.587 42.396 40.800 0.016 0.000 1.067 160 D HN 0.425 nan 8.370 nan 0.000 0.511 161 L N 2.997 124.233 121.223 0.022 0.000 2.611 161 L HA 0.282 4.623 4.340 0.002 0.000 0.229 161 L C 2.279 179.162 176.870 0.022 0.000 1.137 161 L CA -0.105 54.748 54.840 0.023 0.000 0.901 161 L CB 0.381 42.453 42.059 0.021 0.000 1.098 161 L HN 0.467 nan 8.230 nan 0.000 0.456 162 G N 0.330 109.140 108.800 0.016 0.000 2.418 162 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 162 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 162 G C 1.785 176.711 174.900 0.043 0.000 1.158 162 G CA 0.271 45.380 45.100 0.016 0.000 0.771 162 G HN 0.199 nan 8.290 nan 0.000 0.545 163 R N 0.017 120.535 120.500 0.031 0.000 2.081 163 R HA 0.024 4.365 4.340 0.002 0.000 0.235 163 R C 2.612 178.972 176.300 0.101 0.000 1.131 163 R CA 0.934 57.073 56.100 0.066 0.000 0.960 163 R CB -0.549 29.775 30.300 0.040 0.000 0.856 163 R HN 0.448 nan 8.270 nan 0.000 0.436 164 I N 0.078 120.686 120.570 0.063 0.000 2.226 164 I HA -0.321 3.851 4.170 0.002 0.000 0.245 164 I C 2.479 178.617 176.117 0.036 0.000 1.100 164 I CA 1.088 62.417 61.300 0.049 0.000 1.374 164 I CB -0.388 37.630 38.000 0.029 0.000 1.057 164 I HN 0.127 nan 8.210 nan 0.000 0.413 165 C N 0.131 119.449 119.300 0.031 0.000 2.446 165 C HA -0.164 4.298 4.460 0.002 0.000 0.277 165 C C 2.726 177.723 174.990 0.012 0.000 1.275 165 C CA 0.244 59.259 59.018 -0.005 0.000 1.727 165 C CB -1.066 26.666 27.740 -0.013 0.000 2.010 165 C HN 0.514 nan 8.230 nan 0.000 0.486 166 F N 2.786 122.690 119.950 -0.077 0.000 2.095 166 F HA -0.152 4.377 4.527 0.003 0.000 0.298 166 F C 2.224 178.002 175.800 -0.037 0.000 1.104 166 F CA 1.897 59.839 58.000 -0.097 0.000 1.232 166 F CB -0.466 38.479 39.000 -0.091 0.000 0.987 166 F HN 0.206 nan 8.300 nan 0.000 0.475 167 N N 0.174 118.978 118.700 0.174 0.000 2.188 167 N HA -0.166 4.575 4.740 0.002 0.000 0.184 167 N C 2.014 177.562 175.510 0.064 0.000 1.018 167 N CA 1.565 54.718 53.050 0.173 0.000 0.858 167 N CB -0.457 38.144 38.487 0.190 0.000 0.989 167 N HN 0.385 nan 8.380 nan 0.000 0.426 168 M N 0.359 119.953 119.600 -0.011 0.000 2.065 168 M HA -0.161 4.320 4.480 0.002 0.000 0.259 168 M C 2.210 178.435 176.300 -0.125 0.000 1.069 168 M CA 1.297 56.558 55.300 -0.066 0.000 1.110 168 M CB -0.384 32.137 32.600 -0.133 0.000 1.328 168 M HN 0.105 nan 8.290 nan 0.000 0.405 169 L N -0.010 121.091 121.223 -0.203 0.000 2.046 169 L HA -0.231 4.111 4.340 0.002 0.000 0.208 169 L C 2.310 178.963 176.870 -0.362 0.000 1.077 169 L CA 1.357 56.038 54.840 -0.265 0.000 0.747 169 L CB -0.064 41.808 42.059 -0.312 0.000 0.896 169 L HN 0.301 nan 8.230 nan 0.000 0.432 170 M N -2.118 117.166 119.600 -0.527 0.000 2.466 170 M HA 0.074 4.555 4.480 0.002 0.000 0.265 170 M C 1.292 177.127 176.300 -0.775 0.000 1.122 170 M CA 1.248 56.107 55.300 -0.735 0.000 1.157 170 M CB -0.358 31.577 32.600 -1.108 0.000 1.352 170 M HN 0.204 nan 8.290 nan 0.000 0.464 171 F N -0.666 119.223 119.950 -0.101 0.000 2.767 171 F HA 0.216 4.745 4.527 0.002 0.000 0.323 171 F C 0.670 176.467 175.800 -0.006 0.000 1.091 171 F CA -1.148 56.840 58.000 -0.021 0.000 1.192 171 F CB 0.298 39.306 39.000 0.014 0.000 1.056 171 F HN -0.030 nan 8.300 nan 0.000 0.571 172 D N 1.275 121.741 120.400 0.110 0.000 2.338 172 D HA 0.022 4.663 4.640 0.002 0.000 0.255 172 D C 0.458 176.809 176.300 0.085 0.000 1.237 172 D CA 0.388 54.444 54.000 0.094 0.000 0.883 172 D CB 0.454 41.289 40.800 0.058 0.000 1.087 172 D HN 0.090 nan 8.370 nan 0.000 0.485 173 N N 3.065 121.820 118.700 0.091 0.000 2.280 173 N HA -0.024 4.717 4.740 0.002 0.000 0.192 173 N C 0.680 176.235 175.510 0.074 0.000 1.109 173 N CA 0.044 53.139 53.050 0.075 0.000 0.855 173 N CB 0.651 39.179 38.487 0.068 0.000 0.974 173 N HN 0.545 nan 8.380 nan 0.000 0.482 174 E N -0.272 119.983 120.200 0.091 0.000 2.276 174 E HA -0.027 4.325 4.350 0.002 0.000 0.193 174 E C 0.197 176.849 176.600 0.088 0.000 0.983 174 E CA -0.073 56.374 56.400 0.078 0.000 0.861 174 E CB -0.106 29.639 29.700 0.076 0.000 0.817 174 E HN 0.323 nan 8.360 nan 0.000 0.485 175 Y N 2.601 122.904 120.300 0.005 0.000 2.442 175 Y HA 0.027 4.578 4.550 0.003 0.000 0.330 175 Y C -0.070 175.826 175.900 -0.006 0.000 1.129 175 Y CA 0.215 58.314 58.100 -0.002 0.000 1.365 175 Y CB 0.488 38.944 38.460 -0.007 0.000 1.233 175 Y HN -0.189 nan 8.280 nan 0.000 0.529 176 E N 6.423 126.382 120.200 -0.402 0.000 2.158 176 E HA 0.201 4.553 4.350 0.002 0.000 0.271 176 E C 0.310 176.750 176.600 -0.267 0.000 0.911 176 E CA -0.413 55.851 56.400 -0.226 0.000 0.767 176 E CB 1.559 31.146 29.700 -0.187 0.000 1.120 176 E HN 0.771 nan 8.360 nan 0.000 0.405 177 L N 1.489 122.682 121.223 -0.050 0.000 2.056 177 L HA -0.052 4.290 4.340 0.002 0.000 0.207 177 L C 1.034 177.875 176.870 -0.049 0.000 1.078 177 L CA 1.282 56.122 54.840 0.000 0.000 0.749 177 L CB -0.418 41.663 42.059 0.038 0.000 0.901 177 L HN 0.662 nan 8.230 nan 0.000 0.433 178 T N -6.308 108.213 114.554 -0.055 0.000 2.853 178 T HA 0.366 4.717 4.350 0.002 0.000 0.311 178 T C 0.740 175.409 174.700 -0.052 0.000 1.307 178 T CA -0.172 61.898 62.100 -0.050 0.000 1.019 178 T CB 1.484 70.337 68.868 -0.026 0.000 1.264 178 T HN 0.052 nan 8.240 nan 0.000 0.497 179 G N 0.230 109.001 108.800 -0.048 0.000 2.499 179 G HA2 -0.178 3.784 3.960 0.002 0.000 0.221 179 G HA3 -0.178 3.784 3.960 0.002 0.000 0.221 179 G C 0.726 175.609 174.900 -0.028 0.000 1.109 179 G CA 1.111 46.187 45.100 -0.040 0.000 0.749 179 G HN 0.802 nan 8.290 nan 0.000 0.568 180 D N -1.201 119.186 120.400 -0.022 0.000 2.194 180 D HA 0.131 4.773 4.640 0.002 0.000 0.204 180 D C 0.326 176.619 176.300 -0.011 0.000 0.964 180 D CA 0.373 54.365 54.000 -0.014 0.000 0.846 180 D CB 0.329 41.122 40.800 -0.011 0.000 0.962 180 D HN 0.251 nan 8.370 nan 0.000 0.490 181 L N 0.275 121.490 121.223 -0.014 0.000 2.438 181 L HA 0.353 4.694 4.340 0.002 0.000 0.270 181 L C -1.145 175.724 176.870 -0.002 0.000 0.972 181 L CA -0.668 54.169 54.840 -0.005 0.000 0.831 181 L CB 1.678 43.737 42.059 -0.001 0.000 1.273 181 L HN -0.331 nan 8.230 nan 0.000 0.405 182 K N 4.439 124.845 120.400 0.009 0.000 2.098 182 K HA 0.366 4.687 4.320 0.002 0.000 0.258 182 K C 0.896 177.526 176.600 0.050 0.000 0.973 182 K CA -0.774 55.528 56.287 0.026 0.000 0.898 182 K CB 1.874 34.388 32.500 0.024 0.000 1.057 182 K HN 0.662 nan 8.250 nan 0.000 0.447 183 L N 2.313 123.591 121.223 0.092 0.000 2.021 183 L HA -0.313 4.029 4.340 0.002 0.000 0.215 183 L C 2.540 179.434 176.870 0.041 0.000 1.074 183 L CA 1.860 56.750 54.840 0.083 0.000 0.760 183 L CB -0.411 41.712 42.059 0.106 0.000 0.889 183 L HN 0.720 nan 8.230 nan 0.000 0.433 184 K N -0.783 119.639 120.400 0.036 0.000 2.113 184 K HA -0.228 4.093 4.320 0.002 0.000 0.208 184 K C 1.325 177.936 176.600 0.018 0.000 1.047 184 K CA 1.955 58.253 56.287 0.017 0.000 0.928 184 K CB -0.401 32.113 32.500 0.024 0.000 0.716 184 K HN 0.374 nan 8.250 nan 0.000 0.446 185 D N 1.236 121.651 120.400 0.024 0.000 2.162 185 D HA -0.008 4.633 4.640 0.002 0.000 0.205 185 D C 2.112 178.427 176.300 0.025 0.000 0.964 185 D CA 1.349 55.363 54.000 0.022 0.000 0.847 185 D CB -0.117 40.694 40.800 0.019 0.000 0.988 185 D HN 0.399 nan 8.370 nan 0.000 0.480 186 A N 0.798 123.634 122.820 0.027 0.000 1.930 186 A HA -0.038 4.283 4.320 0.002 0.000 0.217 186 A C 2.066 179.676 177.584 0.043 0.000 1.175 186 A CA 0.783 52.836 52.037 0.027 0.000 0.627 186 A CB -0.495 18.518 19.000 0.021 0.000 0.815 186 A HN 0.185 nan 8.150 nan 0.000 0.443 187 L N 0.707 121.959 121.223 0.049 0.000 2.741 187 L HA 0.038 4.379 4.340 0.002 0.000 0.237 187 L C 2.256 179.155 176.870 0.048 0.000 1.178 187 L CA 0.530 55.415 54.840 0.076 0.000 0.973 187 L CB 0.008 42.098 42.059 0.051 0.000 1.255 187 L HN 0.557 nan 8.230 nan 0.000 0.498 188 S N -0.712 115.012 115.700 0.040 0.000 2.383 188 S HA -0.245 4.226 4.470 0.002 0.000 0.229 188 S C 1.757 176.386 174.600 0.049 0.000 1.030 188 S CA 1.481 59.700 58.200 0.032 0.000 1.002 188 S CB -0.331 62.888 63.200 0.032 0.000 0.829 188 S HN 0.566 nan 8.310 nan 0.000 0.467 189 N N 1.618 120.361 118.700 0.073 0.000 2.013 189 N HA -0.110 4.631 4.740 0.002 0.000 0.195 189 N C 1.848 177.426 175.510 0.113 0.000 1.051 189 N CA 1.962 55.070 53.050 0.096 0.000 0.851 189 N CB -0.458 38.098 38.487 0.115 0.000 1.044 189 N HN 0.555 nan 8.380 nan 0.000 0.422 190 I N 1.087 121.721 120.570 0.108 0.000 2.335 190 I HA -0.234 3.938 4.170 0.002 0.000 0.251 190 I C 2.440 178.605 176.117 0.079 0.000 1.129 190 I CA 0.966 62.298 61.300 0.054 0.000 1.402 190 I CB -0.001 37.877 38.000 -0.203 0.000 1.069 190 I HN 0.184 nan 8.210 nan 0.000 0.424 191 R N 0.355 120.866 120.500 0.019 0.000 2.075 191 R HA -0.161 4.180 4.340 0.002 0.000 0.232 191 R C 2.120 178.467 176.300 0.079 0.000 1.126 191 R CA 1.663 57.764 56.100 0.002 0.000 0.963 191 R CB -0.268 29.983 30.300 -0.082 0.000 0.858 191 R HN 0.466 nan 8.270 nan 0.000 0.435 192 E N 0.350 120.593 120.200 0.071 0.000 2.077 192 E HA -0.178 4.174 4.350 0.002 0.000 0.193 192 E C 1.972 178.633 176.600 0.100 0.000 0.989 192 E CA 1.197 57.639 56.400 0.069 0.000 0.800 192 E CB -0.084 29.652 29.700 0.059 0.000 0.746 192 E HN 0.360 nan 8.360 nan 0.000 0.452 193 A N 0.791 123.709 122.820 0.164 0.000 1.969 193 A HA -0.149 4.173 4.320 0.002 0.000 0.218 193 A C 1.883 179.580 177.584 0.188 0.000 1.169 193 A CA 0.768 52.926 52.037 0.202 0.000 0.635 193 A CB -0.477 18.720 19.000 0.329 0.000 0.810 193 A HN 0.291 nan 8.150 nan 0.000 0.445 194 F N 0.237 120.234 119.950 0.079 0.000 2.039 194 F HA -0.077 4.451 4.527 0.002 0.000 0.294 194 F C 1.828 177.682 175.800 0.091 0.000 1.130 194 F CA 1.508 59.531 58.000 0.038 0.000 1.189 194 F CB -0.605 38.444 39.000 0.081 0.000 0.983 194 F HN 0.173 nan 8.300 nan 0.000 0.471 195 I N 0.924 121.426 120.570 -0.114 0.000 2.361 195 I HA -0.088 4.083 4.170 0.002 0.000 0.251 195 I C 2.533 178.550 176.117 -0.166 0.000 1.133 195 I CA 1.680 62.840 61.300 -0.232 0.000 1.413 195 I CB -1.197 36.767 38.000 -0.060 0.000 1.073 195 I HN 0.268 nan 8.210 nan 0.000 0.424 196 G N -0.385 108.368 108.800 -0.079 0.000 2.440 196 G HA2 -0.104 3.857 3.960 0.002 0.000 0.218 196 G HA3 -0.104 3.857 3.960 0.002 0.000 0.218 196 G C 1.538 176.348 174.900 -0.151 0.000 1.154 196 G CA 0.897 45.951 45.100 -0.076 0.000 0.767 196 G HN 0.823 nan 8.290 nan 0.000 0.552 197 G N -0.275 108.398 108.800 -0.211 0.000 2.225 197 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 197 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 197 G C 0.695 175.228 174.900 -0.611 0.000 0.988 197 G CA 0.371 45.181 45.100 -0.484 0.000 0.625 197 G HN 0.496 nan 8.290 nan 0.000 0.527 198 N N 0.906 119.430 118.700 -0.295 0.000 3.115 198 N HA 0.336 5.078 4.740 0.002 0.000 0.305 198 N C -0.240 175.174 175.510 -0.160 0.000 1.305 198 N CA 0.877 53.801 53.050 -0.210 0.000 1.154 198 N CB -0.581 37.856 38.487 -0.082 0.000 1.454 198 N HN 0.805 nan 8.380 nan 0.000 0.551 199 Y N -2.405 117.739 120.300 -0.261 0.000 2.524 199 Y HA 0.562 5.113 4.550 0.002 0.000 0.347 199 Y C -0.562 175.203 175.900 -0.225 0.000 1.005 199 Y CA -1.928 55.996 58.100 -0.293 0.000 1.025 199 Y CB 0.799 38.838 38.460 -0.703 0.000 1.275 199 Y HN -0.187 nan 8.280 nan 0.000 0.460 200 D N 2.437 122.882 120.400 0.076 0.000 2.255 200 D HA 0.207 4.848 4.640 0.002 0.000 0.249 200 D C 1.115 177.546 176.300 0.219 0.000 1.078 200 D CA -0.537 53.508 54.000 0.075 0.000 0.896 200 D CB 1.160 42.004 40.800 0.073 0.000 1.194 200 D HN 0.748 nan 8.370 nan 0.000 0.429 201 I N 0.405 121.086 120.570 0.183 0.000 2.756 201 I HA -0.040 4.131 4.170 0.002 0.000 0.262 201 I C 0.537 176.776 176.117 0.204 0.000 1.225 201 I CA 0.830 62.285 61.300 0.258 0.000 1.472 201 I CB -0.323 37.789 38.000 0.185 0.000 1.094 201 I HN 0.237 nan 8.210 nan 0.000 0.454 202 N N 0.758 119.537 118.700 0.131 0.000 2.398 202 N HA 0.088 4.829 4.740 0.002 0.000 0.188 202 N C 0.152 175.691 175.510 0.048 0.000 1.122 202 N CA -0.178 52.909 53.050 0.062 0.000 0.866 202 N CB 0.294 38.799 38.487 0.030 0.000 0.970 202 N HN 0.230 nan 8.380 nan 0.000 0.462 203 S N 0.700 116.507 115.700 0.177 0.000 2.562 203 S HA 0.037 4.508 4.470 0.002 0.000 0.281 203 S C -0.035 174.681 174.600 0.193 0.000 1.333 203 S CA -0.299 58.036 58.200 0.225 0.000 1.052 203 S CB 0.396 63.799 63.200 0.339 0.000 0.884 203 S HN 0.230 nan 8.310 nan 0.000 0.506 204 H N 1.613 120.779 119.070 0.160 0.000 2.707 204 H HA 0.185 4.743 4.556 0.003 0.000 0.359 204 H C 0.270 175.598 175.328 -0.001 0.000 1.113 204 H CA -0.014 56.074 56.048 0.067 0.000 1.422 204 H CB 0.412 30.206 29.762 0.053 0.000 1.443 204 H HN 0.402 nan 8.280 nan 0.000 0.591 205 L N 4.501 125.675 121.223 -0.081 0.000 2.452 205 L HA 0.121 4.463 4.340 0.002 0.000 0.267 205 L C -1.659 175.235 176.870 0.041 0.000 1.188 205 L CA -1.708 52.918 54.840 -0.357 0.000 0.821 205 L CB 0.136 41.810 42.059 -0.641 0.000 1.102 205 L HN 0.427 nan 8.230 nan 0.000 0.470 206 P HA 0.003 nan 4.420 nan 0.000 0.270 206 P C -0.429 177.070 177.300 0.331 0.000 1.223 206 P CA -0.255 62.969 63.100 0.205 0.000 0.785 206 P CB 0.564 32.388 31.700 0.207 0.000 0.923 207 L N 1.866 123.204 121.223 0.191 0.000 2.483 207 L HA 0.055 4.396 4.340 0.002 0.000 0.276 207 L C 1.376 178.269 176.870 0.038 0.000 1.213 207 L CA -0.335 54.559 54.840 0.090 0.000 0.843 207 L CB -0.176 41.893 42.059 0.017 0.000 1.107 207 L HN 0.371 nan 8.230 nan 0.000 0.487 208 I N 1.649 122.026 120.570 -0.322 0.000 2.815 208 I HA 0.155 4.326 4.170 0.002 0.000 0.291 208 I C -2.014 173.951 176.117 -0.253 0.000 1.209 208 I CA -1.455 59.466 61.300 -0.633 0.000 1.431 208 I CB -0.045 37.396 38.000 -0.932 0.000 1.351 208 I HN 0.381 nan 8.210 nan 0.000 0.585 209 P HA 0.179 nan 4.420 nan 0.000 0.276 209 P C 0.089 177.330 177.300 -0.098 0.000 1.244 209 P CA -0.274 62.783 63.100 -0.072 0.000 0.801 209 P CB 1.032 32.728 31.700 -0.007 0.000 1.006 210 E N 1.068 121.231 120.200 -0.061 0.000 2.160 210 E HA -0.166 4.186 4.350 0.002 0.000 0.195 210 E C 1.554 178.123 176.600 -0.052 0.000 0.991 210 E CA 1.210 57.575 56.400 -0.058 0.000 0.810 210 E CB -0.070 29.609 29.700 -0.035 0.000 0.742 210 E HN 0.401 nan 8.360 nan 0.000 0.466 211 K N 0.601 120.977 120.400 -0.040 0.000 2.097 211 K HA -0.131 4.191 4.320 0.002 0.000 0.206 211 K C 2.060 178.638 176.600 -0.037 0.000 1.049 211 K CA 0.398 56.669 56.287 -0.027 0.000 0.933 211 K CB -0.459 32.035 32.500 -0.011 0.000 0.717 211 K HN 0.132 nan 8.250 nan 0.000 0.442 212 I N 2.107 122.637 120.570 -0.066 0.000 2.916 212 I HA -0.170 4.001 4.170 0.002 0.000 0.267 212 I C 1.437 177.502 176.117 -0.085 0.000 1.263 212 I CA 1.153 62.403 61.300 -0.083 0.000 1.471 212 I CB -0.176 37.734 38.000 -0.150 0.000 1.089 212 I HN 0.035 nan 8.210 nan 0.000 0.468 213 K N -0.506 119.850 120.400 -0.074 0.000 2.365 213 K HA 0.000 4.322 4.320 0.002 0.000 0.199 213 K C 1.978 178.564 176.600 -0.023 0.000 1.045 213 K CA 0.954 57.210 56.287 -0.051 0.000 0.962 213 K CB -0.091 32.382 32.500 -0.045 0.000 0.759 213 K HN 0.235 nan 8.250 nan 0.000 0.469 214 S N 1.201 116.890 115.700 -0.019 0.000 2.474 214 S HA -0.073 4.399 4.470 0.002 0.000 0.235 214 S C 0.618 175.220 174.600 0.003 0.000 0.997 214 S CA 0.179 58.377 58.200 -0.004 0.000 0.949 214 S CB -0.158 63.041 63.200 -0.002 0.000 0.766 214 S HN 0.206 nan 8.310 nan 0.000 0.517 215 L N 2.691 123.903 121.223 -0.017 0.000 2.453 215 L HA 0.178 4.519 4.340 0.002 0.000 0.272 215 L C -0.124 176.714 176.870 -0.053 0.000 1.182 215 L CA 0.552 55.376 54.840 -0.026 0.000 0.858 215 L CB 0.321 42.324 42.059 -0.094 0.000 1.120 215 L HN -0.073 nan 8.230 nan 0.000 0.474 216 K N 4.851 125.236 120.400 -0.024 0.000 2.207 216 K HA 0.376 4.698 4.320 0.002 0.000 0.255 216 K C -1.054 175.524 176.600 -0.037 0.000 0.941 216 K CA -0.561 55.738 56.287 0.019 0.000 0.825 216 K CB 1.328 33.868 32.500 0.067 0.000 1.119 216 K HN 0.341 nan 8.250 nan 0.000 0.430 217 F N 1.496 121.464 119.950 0.029 0.000 2.412 217 F HA 0.099 4.627 4.527 0.002 0.000 0.348 217 F C 0.863 176.684 175.800 0.035 0.000 1.102 217 F CA -0.211 57.805 58.000 0.026 0.000 1.196 217 F CB 0.968 39.977 39.000 0.016 0.000 1.144 217 F HN 0.441 nan 8.300 nan 0.000 0.541 218 E N 1.965 122.296 120.200 0.218 0.000 2.174 218 E HA 0.582 4.933 4.350 0.002 0.000 0.282 218 E C 0.103 176.794 176.600 0.152 0.000 0.992 218 E CA 0.146 56.636 56.400 0.150 0.000 0.803 218 E CB 1.024 30.789 29.700 0.109 0.000 1.090 218 E HN 0.816 nan 8.360 nan 0.000 0.396 219 G N 3.768 112.638 108.800 0.117 0.000 2.566 219 G HA2 -0.138 3.823 3.960 0.002 0.000 0.599 219 G HA3 -0.138 3.823 3.960 0.002 0.000 0.599 219 G C -1.291 173.657 174.900 0.080 0.000 1.292 219 G CA -0.547 44.610 45.100 0.096 0.000 0.922 219 G HN 0.569 nan 8.290 nan 0.000 0.514 220 D N 0.217 120.659 120.400 0.071 0.000 2.295 220 D HA 0.403 5.044 4.640 0.002 0.000 0.248 220 D C 0.369 176.673 176.300 0.007 0.000 1.154 220 D CA -0.039 53.995 54.000 0.056 0.000 0.857 220 D CB 1.809 42.675 40.800 0.110 0.000 1.117 220 D HN 0.382 nan 8.370 nan 0.000 0.468 221 V N 4.063 123.933 119.914 -0.074 0.000 2.353 221 V HA 0.061 4.183 4.120 0.002 0.000 0.264 221 V C 0.315 176.351 176.094 -0.096 0.000 1.049 221 V CA -0.838 61.348 62.300 -0.190 0.000 0.896 221 V CB -0.028 31.551 31.823 -0.406 0.000 1.025 221 V HN 0.374 nan 8.190 nan 0.000 0.475 222 F N 5.757 125.601 119.950 -0.176 0.000 2.546 222 F HA 0.204 4.732 4.527 0.003 0.000 0.388 222 F C 0.787 176.535 175.800 -0.087 0.000 1.051 222 F CA 0.722 58.653 58.000 -0.115 0.000 1.130 222 F CB 0.063 38.962 39.000 -0.168 0.000 1.044 222 F HN 0.599 nan 8.300 nan 0.000 0.553 223 N N 7.516 125.870 118.700 -0.577 0.000 2.679 223 N HA 0.189 4.931 4.740 0.002 0.000 0.240 223 N C -2.069 173.221 175.510 -0.367 0.000 1.537 223 N CA -0.972 51.865 53.050 -0.355 0.000 0.793 223 N CB 0.401 38.768 38.487 -0.199 0.000 1.391 223 N HN 0.271 nan 8.380 nan 0.000 0.524 224 P HA 0.009 nan 4.420 nan 0.000 0.226 224 P C 0.266 177.474 177.300 -0.153 0.000 1.153 224 P CA 0.957 63.871 63.100 -0.311 0.000 0.777 224 P CB 0.598 32.105 31.700 -0.322 0.000 0.794 225 E N -0.567 119.562 120.200 -0.119 0.000 2.479 225 E HA 0.174 4.526 4.350 0.002 0.000 0.193 225 E C 1.241 177.806 176.600 -0.060 0.000 1.049 225 E CA 0.401 56.763 56.400 -0.063 0.000 0.870 225 E CB -0.489 29.193 29.700 -0.031 0.000 0.944 225 E HN 0.296 nan 8.360 nan 0.000 0.492 226 G N 2.734 111.486 108.800 -0.080 0.000 2.272 226 G HA2 -0.345 3.617 3.960 0.002 0.000 0.280 226 G HA3 -0.345 3.617 3.960 0.002 0.000 0.280 226 G C 0.045 174.917 174.900 -0.047 0.000 1.067 226 G CA 0.294 45.356 45.100 -0.063 0.000 0.902 226 G HN 0.178 nan 8.290 nan 0.000 0.500 227 R N -0.193 120.278 120.500 -0.048 0.000 2.707 227 R HA 0.366 4.707 4.340 0.002 0.000 0.270 227 R C 0.046 176.328 176.300 -0.030 0.000 1.083 227 R CA -0.600 55.481 56.100 -0.031 0.000 1.182 227 R CB 0.461 30.748 30.300 -0.022 0.000 1.084 227 R HN 0.221 nan 8.270 nan 0.000 0.528 228 D N 1.178 121.568 120.400 -0.017 0.000 2.382 228 D HA 0.010 4.651 4.640 0.002 0.000 0.245 228 D C 1.247 177.550 176.300 0.006 0.000 1.120 228 D CA 0.088 54.084 54.000 -0.007 0.000 0.890 228 D CB 0.886 41.682 40.800 -0.007 0.000 1.201 228 D HN 0.355 nan 8.370 nan 0.000 0.433 229 L N 1.325 122.568 121.223 0.032 0.000 2.023 229 L HA 0.014 4.355 4.340 0.002 0.000 0.205 229 L C 0.898 177.878 176.870 0.183 0.000 1.073 229 L CA 0.758 55.653 54.840 0.091 0.000 0.745 229 L CB -0.076 42.083 42.059 0.168 0.000 0.900 229 L HN 0.304 nan 8.230 nan 0.000 0.435 230 I N 0.788 121.428 120.570 0.117 0.000 2.330 230 I HA 0.098 4.270 4.170 0.002 0.000 0.286 230 I C 0.949 177.049 176.117 -0.027 0.000 1.025 230 I CA 0.282 61.609 61.300 0.046 0.000 1.197 230 I CB 0.850 38.837 38.000 -0.022 0.000 1.358 230 I HN 0.156 nan 8.210 nan 0.000 0.467 231 T N 0.381 114.918 114.554 -0.028 0.000 2.975 231 T HA 0.233 4.584 4.350 0.002 0.000 0.261 231 T C 0.319 174.964 174.700 -0.091 0.000 0.984 231 T CA 0.090 62.157 62.100 -0.054 0.000 0.911 231 T CB 0.833 69.691 68.868 -0.017 0.000 1.127 231 T HN 0.437 nan 8.240 nan 0.000 0.514 232 D N -1.713 118.630 120.400 -0.095 0.000 2.713 232 D HA 0.294 4.935 4.640 0.002 0.000 0.306 232 D C -0.707 175.508 176.300 -0.142 0.000 1.299 232 D CA -0.821 53.114 54.000 -0.109 0.000 0.823 232 D CB 0.317 41.213 40.800 0.160 0.000 1.353 232 D HN 0.045 nan 8.370 nan 0.000 0.447 233 W N 0.639 121.959 121.300 0.034 0.000 2.392 233 W HA -0.100 4.562 4.660 0.003 0.000 0.279 233 W C 1.962 178.352 176.519 -0.214 0.000 1.225 233 W CA 1.036 58.309 57.345 -0.121 0.000 1.233 233 W CB -0.009 29.341 29.460 -0.183 0.000 1.122 233 W HN 0.461 nan 8.180 nan 0.000 0.561 234 D N -0.130 120.218 120.400 -0.085 0.000 2.149 234 D HA -0.220 4.421 4.640 0.002 0.000 0.198 234 D C 1.249 177.549 176.300 0.000 0.000 0.990 234 D CA 1.808 55.718 54.000 -0.150 0.000 0.839 234 D CB -0.985 39.721 40.800 -0.157 0.000 0.948 234 D HN 0.133 nan 8.370 nan 0.000 0.460 235 D N 0.362 120.793 120.400 0.052 0.000 2.149 235 D HA -0.061 4.580 4.640 0.002 0.000 0.201 235 D C 2.391 178.689 176.300 -0.002 0.000 0.972 235 D CA 0.539 54.615 54.000 0.128 0.000 0.835 235 D CB -0.008 40.887 40.800 0.159 0.000 0.966 235 D HN 0.186 nan 8.370 nan 0.000 0.476 236 V N 1.812 121.687 119.914 -0.065 0.000 2.295 236 V HA -0.211 3.910 4.120 0.002 0.000 0.246 236 V C 2.500 178.530 176.094 -0.108 0.000 1.049 236 V CA 1.007 63.238 62.300 -0.115 0.000 1.024 236 V CB -0.232 31.567 31.823 -0.040 0.000 0.648 236 V HN 0.156 nan 8.190 nan 0.000 0.447 237 I N -0.466 120.079 120.570 -0.041 0.000 2.226 237 I HA -0.187 3.985 4.170 0.002 0.000 0.245 237 I C 2.381 178.459 176.117 -0.064 0.000 1.100 237 I CA 1.554 62.820 61.300 -0.055 0.000 1.374 237 I CB -1.118 36.855 38.000 -0.045 0.000 1.057 237 I HN 0.312 nan 8.210 nan 0.000 0.413 238 L N 1.206 122.416 121.223 -0.023 0.000 2.083 238 L HA -0.126 4.215 4.340 0.002 0.000 0.209 238 L C 2.524 179.383 176.870 -0.019 0.000 1.083 238 L CA 2.013 56.887 54.840 0.056 0.000 0.752 238 L CB -0.710 41.471 42.059 0.203 0.000 0.899 238 L HN 0.193 nan 8.230 nan 0.000 0.433 239 A N -0.907 121.697 122.820 -0.362 0.000 1.897 239 A HA -0.099 4.222 4.320 0.002 0.000 0.215 239 A C 2.216 179.589 177.584 -0.352 0.000 1.181 239 A CA 1.537 53.103 52.037 -0.786 0.000 0.620 239 A CB -0.739 17.489 19.000 -1.287 0.000 0.821 239 A HN 0.441 nan 8.150 nan 0.000 0.443 240 L N -0.513 120.544 121.223 -0.276 0.000 2.079 240 L HA -0.154 4.187 4.340 0.002 0.000 0.210 240 L C 2.783 179.567 176.870 -0.143 0.000 1.081 240 L CA 1.134 55.831 54.840 -0.238 0.000 0.752 240 L CB -0.816 41.108 42.059 -0.225 0.000 0.896 240 L HN 0.498 nan 8.230 nan 0.000 0.433 241 G N -0.346 108.402 108.800 -0.086 0.000 2.432 241 G HA2 -0.267 3.695 3.960 0.002 0.000 0.219 241 G HA3 -0.267 3.695 3.960 0.002 0.000 0.219 241 G C 1.784 176.686 174.900 0.004 0.000 1.135 241 G CA 0.988 46.072 45.100 -0.026 0.000 0.767 241 G HN 0.520 nan 8.290 nan 0.000 0.550 242 S N -0.209 115.501 115.700 0.016 0.000 2.436 242 S HA -0.039 4.432 4.470 0.002 0.000 0.228 242 S C 2.131 176.762 174.600 0.052 0.000 1.014 242 S CA 1.045 59.286 58.200 0.069 0.000 0.950 242 S CB -0.136 63.159 63.200 0.159 0.000 0.784 242 S HN 0.313 nan 8.310 nan 0.000 0.504 243 Q N 1.235 121.043 119.800 0.014 0.000 2.046 243 Q HA 0.066 4.407 4.340 0.002 0.000 0.200 243 Q C 2.540 178.562 176.000 0.037 0.000 0.975 243 Q CA 1.265 57.089 55.803 0.036 0.000 0.836 243 Q CB -1.025 27.721 28.738 0.014 0.000 0.896 243 Q HN 0.524 nan 8.270 nan 0.000 0.428 244 V N 0.460 120.379 119.914 0.009 0.000 2.407 244 V HA -0.283 3.838 4.120 0.002 0.000 0.248 244 V C 2.495 178.618 176.094 0.048 0.000 1.055 244 V CA 1.492 63.806 62.300 0.024 0.000 1.049 244 V CB -0.581 31.247 31.823 0.008 0.000 0.662 244 V HN 0.372 nan 8.190 nan 0.000 0.455 245 C N -0.519 118.812 119.300 0.052 0.000 2.446 245 C HA -0.108 4.353 4.460 0.002 0.000 0.277 245 C C 2.831 177.866 174.990 0.075 0.000 1.275 245 C CA 1.256 60.315 59.018 0.069 0.000 1.727 245 C CB -0.693 27.085 27.740 0.063 0.000 2.010 245 C HN 0.544 nan 8.230 nan 0.000 0.486 246 K N 1.290 121.730 120.400 0.068 0.000 2.063 246 K HA -0.080 4.242 4.320 0.002 0.000 0.208 246 K C 1.953 178.589 176.600 0.059 0.000 1.048 246 K CA 2.010 58.336 56.287 0.065 0.000 0.928 246 K CB -0.958 31.582 32.500 0.066 0.000 0.713 246 K HN 0.449 nan 8.250 nan 0.000 0.442 247 G N 0.523 109.357 108.800 0.058 0.000 2.440 247 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 247 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 247 G C 1.621 176.547 174.900 0.043 0.000 1.154 247 G CA 1.154 46.283 45.100 0.049 0.000 0.767 247 G HN 0.346 nan 8.290 nan 0.000 0.552 248 I N 0.003 120.610 120.570 0.062 0.000 2.252 248 I HA -0.104 4.067 4.170 0.002 0.000 0.245 248 I C 3.011 179.157 176.117 0.048 0.000 1.102 248 I CA 0.881 62.221 61.300 0.067 0.000 1.385 248 I CB -0.125 37.965 38.000 0.149 0.000 1.064 248 I HN 0.071 nan 8.210 nan 0.000 0.414 249 R N 0.399 120.948 120.500 0.082 0.000 2.148 249 R HA -0.126 4.216 4.340 0.002 0.000 0.223 249 R C 1.710 178.031 176.300 0.034 0.000 1.088 249 R CA 1.105 57.251 56.100 0.077 0.000 0.985 249 R CB -0.259 30.096 30.300 0.092 0.000 0.880 249 R HN 0.316 nan 8.270 nan 0.000 0.451 250 D N 0.038 120.455 120.400 0.028 0.000 2.144 250 D HA -0.066 4.576 4.640 0.002 0.000 0.200 250 D C 1.785 178.080 176.300 -0.008 0.000 0.978 250 D CA 1.259 55.267 54.000 0.013 0.000 0.833 250 D CB -0.026 40.786 40.800 0.019 0.000 0.961 250 D HN 0.062 nan 8.370 nan 0.000 0.470 251 S N 0.503 116.190 115.700 -0.021 0.000 2.383 251 S HA -0.063 4.408 4.470 0.002 0.000 0.227 251 S C 2.073 176.627 174.600 -0.076 0.000 1.026 251 S CA 0.345 58.517 58.200 -0.047 0.000 0.981 251 S CB 0.122 63.288 63.200 -0.056 0.000 0.818 251 S HN 0.226 nan 8.310 nan 0.000 0.472 252 I N 1.945 122.460 120.570 -0.092 0.000 2.179 252 I HA -0.134 4.038 4.170 0.002 0.000 0.242 252 I C 2.500 178.589 176.117 -0.047 0.000 1.088 252 I CA 1.392 62.635 61.300 -0.095 0.000 1.357 252 I CB -0.875 37.069 38.000 -0.094 0.000 1.051 252 I HN 0.314 nan 8.210 nan 0.000 0.409 253 K N 0.657 121.046 120.400 -0.019 0.000 2.097 253 K HA -0.198 4.124 4.320 0.002 0.000 0.205 253 K C 1.627 178.195 176.600 -0.052 0.000 1.050 253 K CA 1.608 57.883 56.287 -0.021 0.000 0.938 253 K CB 0.097 32.599 32.500 0.004 0.000 0.718 253 K HN 0.236 nan 8.250 nan 0.000 0.442 254 D N 0.571 120.944 120.400 -0.046 0.000 2.085 254 D HA -0.102 4.540 4.640 0.002 0.000 0.199 254 D C 1.950 178.210 176.300 -0.067 0.000 0.981 254 D CA 1.086 55.057 54.000 -0.048 0.000 0.834 254 D CB -0.169 40.611 40.800 -0.033 0.000 0.992 254 D HN 0.197 nan 8.370 nan 0.000 0.457 255 I N 0.091 120.617 120.570 -0.073 0.000 2.163 255 I HA -0.177 3.995 4.170 0.002 0.000 0.240 255 I C 2.117 178.163 176.117 -0.118 0.000 1.081 255 I CA 0.990 62.243 61.300 -0.080 0.000 1.353 255 I CB -0.007 37.950 38.000 -0.073 0.000 1.054 255 I HN -0.041 nan 8.210 nan 0.000 0.407 256 L N -0.758 120.366 121.223 -0.165 0.000 2.515 256 L HA 0.304 4.645 4.340 0.002 0.000 0.223 256 L C 1.597 178.148 176.870 -0.531 0.000 1.079 256 L CA 0.673 55.319 54.840 -0.323 0.000 0.857 256 L CB 0.089 41.974 42.059 -0.289 0.000 1.050 256 L HN 0.480 nan 8.230 nan 0.000 0.476 257 G N -0.313 108.292 108.800 -0.325 0.000 2.157 257 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 257 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 257 G C -0.002 174.803 174.900 -0.158 0.000 0.979 257 G CA -0.299 44.654 45.100 -0.245 0.000 0.650 257 G HN 0.320 nan 8.290 nan 0.000 0.529 258 Y N 1.840 122.171 120.300 0.051 0.000 2.308 258 Y HA 0.496 5.048 4.550 0.002 0.000 0.329 258 Y C 1.425 177.366 175.900 0.068 0.000 1.111 258 Y CA -0.252 57.901 58.100 0.087 0.000 1.179 258 Y CB 1.196 39.752 38.460 0.159 0.000 1.201 258 Y HN 0.233 nan 8.280 nan 0.000 0.483 259 T N -0.564 114.126 114.554 0.227 0.000 2.899 259 T HA 0.595 4.947 4.350 0.002 0.000 0.284 259 T C -0.083 174.686 174.700 0.115 0.000 1.004 259 T CA -0.704 61.468 62.100 0.120 0.000 1.043 259 T CB 1.436 70.335 68.868 0.051 0.000 1.013 259 T HN 0.708 nan 8.240 nan 0.000 0.518 260 T N -0.964 113.634 114.554 0.073 0.000 2.933 260 T HA 0.596 4.948 4.350 0.002 0.000 0.305 260 T C -0.497 174.221 174.700 0.030 0.000 1.092 260 T CA -0.940 61.197 62.100 0.062 0.000 1.008 260 T CB 1.421 70.348 68.868 0.098 0.000 1.102 260 T HN 0.646 nan 8.240 nan 0.000 0.469 261 S N 1.030 116.742 115.700 0.019 0.000 2.610 261 S HA 0.695 5.167 4.470 0.002 0.000 0.273 261 S C -0.110 174.511 174.600 0.035 0.000 1.274 261 S CA -0.819 57.402 58.200 0.035 0.000 1.023 261 S CB 0.926 64.161 63.200 0.057 0.000 0.962 261 S HN 1.099 nan 8.310 nan 0.000 0.523 262 C N 1.707 121.041 119.300 0.056 0.000 2.783 262 C HA 0.857 5.318 4.460 0.002 0.000 0.312 262 C C 0.002 175.035 174.990 0.071 0.000 1.182 262 C CA -0.231 58.815 59.018 0.046 0.000 1.432 262 C CB 0.610 28.372 27.740 0.037 0.000 1.933 262 C HN 0.998 nan 8.230 nan 0.000 0.473 263 G N 5.186 114.029 108.800 0.073 0.000 2.590 263 G HA2 0.654 4.615 3.960 0.002 0.000 0.310 263 G HA3 0.654 4.615 3.960 0.002 0.000 0.310 263 G C -1.636 173.285 174.900 0.034 0.000 1.347 263 G CA -0.297 44.832 45.100 0.048 0.000 0.963 263 G HN 0.654 nan 8.290 nan 0.000 0.494 264 L N 2.024 123.248 121.223 0.001 0.000 2.346 264 L HA 0.829 5.170 4.340 0.002 0.000 0.276 264 L C 0.457 177.309 176.870 -0.030 0.000 1.006 264 L CA -0.504 54.344 54.840 0.013 0.000 0.817 264 L CB 1.026 43.112 42.059 0.046 0.000 1.272 264 L HN 0.884 nan 8.230 nan 0.000 0.421 265 S N 0.222 115.917 115.700 -0.010 0.000 2.669 265 S HA 0.247 4.719 4.470 0.002 0.000 0.266 265 S C 0.347 174.947 174.600 -0.000 0.000 1.149 265 S CA 0.101 58.285 58.200 -0.027 0.000 0.842 265 S CB 1.044 64.199 63.200 -0.074 0.000 1.160 265 S HN 0.477 nan 8.310 nan 0.000 0.487 266 S N -0.093 115.608 115.700 0.001 0.000 2.593 266 S HA 0.351 4.822 4.470 0.002 0.000 0.217 266 S C 0.737 175.339 174.600 0.004 0.000 0.966 266 S CA 0.610 58.813 58.200 0.006 0.000 0.914 266 S CB -0.906 62.304 63.200 0.016 0.000 0.776 266 S HN 1.638 nan 8.310 nan 0.000 0.523 267 T N -1.937 112.616 114.554 -0.001 0.000 2.916 267 T HA 0.503 4.855 4.350 0.002 0.000 0.305 267 T C 0.242 174.923 174.700 -0.031 0.000 1.119 267 T CA -0.991 61.094 62.100 -0.025 0.000 1.008 267 T CB 1.879 70.735 68.868 -0.020 0.000 1.129 267 T HN -0.083 nan 8.240 nan 0.000 0.480 268 K N 1.065 121.390 120.400 -0.125 0.000 2.034 268 K HA -0.174 4.147 4.320 0.002 0.000 0.214 268 K C 2.152 178.760 176.600 0.013 0.000 1.051 268 K CA 1.946 58.117 56.287 -0.193 0.000 0.931 268 K CB -0.211 31.914 32.500 -0.625 0.000 0.715 268 K HN 0.545 nan 8.250 nan 0.000 0.446 269 N N 0.365 119.069 118.700 0.007 0.000 2.120 269 N HA -0.134 4.608 4.740 0.002 0.000 0.188 269 N C 1.873 177.456 175.510 0.121 0.000 1.024 269 N CA 1.372 54.483 53.050 0.103 0.000 0.852 269 N CB -0.004 38.522 38.487 0.065 0.000 1.003 269 N HN -0.016 nan 8.380 nan 0.000 0.424 270 V N 1.203 121.167 119.914 0.083 0.000 2.307 270 V HA -0.243 3.878 4.120 0.002 0.000 0.245 270 V C 2.641 178.740 176.094 0.009 0.000 1.045 270 V CA 1.113 63.454 62.300 0.068 0.000 1.024 270 V CB -0.809 31.029 31.823 0.025 0.000 0.651 270 V HN 0.364 nan 8.190 nan 0.000 0.449 271 C N -0.069 119.249 119.300 0.029 0.000 2.375 271 C HA -0.283 4.179 4.460 0.002 0.000 0.274 271 C C 2.843 177.841 174.990 0.013 0.000 1.190 271 C CA 1.975 61.031 59.018 0.063 0.000 1.775 271 C CB -0.976 26.887 27.740 0.206 0.000 2.067 271 C HN 0.582 nan 8.230 nan 0.000 0.463 272 K N 0.069 120.424 120.400 -0.074 0.000 2.097 272 K HA -0.060 4.262 4.320 0.002 0.000 0.205 272 K C 1.876 178.399 176.600 -0.128 0.000 1.050 272 K CA 1.084 57.148 56.287 -0.372 0.000 0.938 272 K CB -0.166 32.107 32.500 -0.378 0.000 0.718 272 K HN 0.502 nan 8.250 nan 0.000 0.442 273 L N 0.123 121.314 121.223 -0.053 0.000 2.093 273 L HA -0.130 4.211 4.340 0.002 0.000 0.208 273 L C 2.551 179.563 176.870 0.237 0.000 1.085 273 L CA 1.172 55.962 54.840 -0.084 0.000 0.755 273 L CB -0.541 41.159 42.059 -0.598 0.000 0.904 273 L HN 0.210 nan 8.230 nan 0.000 0.435 274 A N 0.304 123.241 122.820 0.195 0.000 1.969 274 A HA -0.178 4.143 4.320 0.002 0.000 0.218 274 A C 2.545 180.255 177.584 0.210 0.000 1.169 274 A CA 1.747 53.883 52.037 0.165 0.000 0.635 274 A CB -0.566 18.343 19.000 -0.152 0.000 0.810 274 A HN 0.516 nan 8.150 nan 0.000 0.445 275 S N 0.120 115.921 115.700 0.168 0.000 2.402 275 S HA -0.155 4.316 4.470 0.002 0.000 0.229 275 S C 1.625 176.348 174.600 0.205 0.000 1.021 275 S CA 1.460 59.773 58.200 0.190 0.000 0.974 275 S CB -0.563 62.808 63.200 0.285 0.000 0.800 275 S HN 0.547 nan 8.310 nan 0.000 0.484 276 N N 0.049 118.883 118.700 0.223 0.000 2.463 276 N HA 0.041 4.783 4.740 0.002 0.000 0.181 276 N C 1.214 176.886 175.510 0.270 0.000 1.078 276 N CA 0.284 53.466 53.050 0.220 0.000 0.902 276 N CB -0.513 38.092 38.487 0.196 0.000 0.970 276 N HN 0.551 nan 8.380 nan 0.000 0.451 277 Y N 0.642 121.078 120.300 0.226 0.000 2.145 277 Y HA 0.020 4.571 4.550 0.002 0.000 0.286 277 Y C 0.540 176.528 175.900 0.148 0.000 1.145 277 Y CA 1.303 59.541 58.100 0.230 0.000 1.148 277 Y CB 0.173 38.839 38.460 0.344 0.000 0.981 277 Y HN -0.128 nan 8.280 nan 0.000 0.507 278 K N 1.061 121.575 120.400 0.190 0.000 2.507 278 K HA 0.399 4.721 4.320 0.002 0.000 0.252 278 K C -1.684 174.951 176.600 0.058 0.000 0.943 278 K CA -0.665 55.660 56.287 0.063 0.000 0.808 278 K CB 1.228 33.802 32.500 0.123 0.000 1.142 278 K HN -0.070 nan 8.250 nan 0.000 0.426 279 K N 3.573 123.979 120.400 0.010 0.000 2.469 279 K HA 0.558 4.879 4.320 0.002 0.000 0.254 279 K C -2.596 173.894 176.600 -0.184 0.000 0.939 279 K CA -1.447 54.797 56.287 -0.072 0.000 0.812 279 K CB 2.076 34.585 32.500 0.016 0.000 1.301 279 K HN 0.410 nan 8.250 nan 0.000 0.433 280 P HA 0.374 nan 4.420 nan 0.000 0.293 280 P C -1.219 175.971 177.300 -0.184 0.000 1.303 280 P CA -0.532 62.327 63.100 -0.401 0.000 0.972 280 P CB 0.956 32.147 31.700 -0.849 0.000 1.377 281 D N -1.359 118.976 120.400 -0.108 0.000 2.828 281 D HA -0.039 4.602 4.640 0.002 0.000 0.241 281 D C -1.157 175.137 176.300 -0.010 0.000 1.142 281 D CA 1.236 55.214 54.000 -0.036 0.000 0.755 281 D CB -1.399 39.380 40.800 -0.034 0.000 1.014 281 D HN 0.718 nan 8.370 nan 0.000 0.420 282 A N 1.772 124.598 122.820 0.010 0.000 2.572 282 A HA 0.772 5.093 4.320 0.002 0.000 0.295 282 A C -0.938 176.685 177.584 0.064 0.000 1.072 282 A CA -0.589 51.472 52.037 0.040 0.000 0.691 282 A CB 1.936 20.963 19.000 0.045 0.000 1.291 282 A HN 0.227 nan 8.150 nan 0.000 0.404 283 Q N 0.713 120.561 119.800 0.080 0.000 2.274 283 Q HA 0.586 4.928 4.340 0.002 0.000 0.268 283 Q C -1.511 174.545 176.000 0.094 0.000 1.015 283 Q CA -0.265 55.588 55.803 0.083 0.000 0.775 283 Q CB 1.885 30.669 28.738 0.075 0.000 1.256 283 Q HN 0.691 nan 8.270 nan 0.000 0.442 284 T N 4.786 119.395 114.554 0.091 0.000 2.797 284 T HA 0.573 4.924 4.350 0.002 0.000 0.279 284 T C -0.385 174.301 174.700 -0.023 0.000 0.991 284 T CA -0.360 61.780 62.100 0.066 0.000 0.979 284 T CB 0.561 69.495 68.868 0.110 0.000 0.943 284 T HN 0.489 nan 8.240 nan 0.000 0.444 285 I N 2.750 123.284 120.570 -0.059 0.000 2.433 285 I HA 0.490 4.662 4.170 0.002 0.000 0.292 285 I C -0.654 175.347 176.117 -0.193 0.000 1.001 285 I CA -1.111 60.130 61.300 -0.098 0.000 1.119 285 I CB 1.978 39.936 38.000 -0.070 0.000 1.289 285 I HN 0.262 nan 8.210 nan 0.000 0.438 286 V N 6.240 126.009 119.914 -0.242 0.000 2.350 286 V HA 0.312 4.434 4.120 0.002 0.000 0.285 286 V C 0.089 176.105 176.094 -0.129 0.000 1.014 286 V CA -0.929 61.204 62.300 -0.279 0.000 0.831 286 V CB 1.206 32.680 31.823 -0.581 0.000 1.000 286 V HN 0.646 nan 8.190 nan 0.000 0.433 287 K N 2.805 123.160 120.400 -0.075 0.000 2.258 287 K HA 0.233 4.555 4.320 0.002 0.000 0.264 287 K C 1.086 177.699 176.600 0.022 0.000 1.007 287 K CA -0.017 56.263 56.287 -0.011 0.000 0.941 287 K CB 0.748 33.241 32.500 -0.012 0.000 0.966 287 K HN 0.594 nan 8.250 nan 0.000 0.480 288 N N 1.175 119.908 118.700 0.056 0.000 2.137 288 N HA -0.185 4.557 4.740 0.002 0.000 0.190 288 N C 0.451 176.007 175.510 0.076 0.000 1.017 288 N CA 1.072 54.167 53.050 0.076 0.000 0.859 288 N CB 0.038 38.598 38.487 0.121 0.000 1.002 288 N HN 0.482 nan 8.380 nan 0.000 0.428 289 D N -0.347 120.096 120.400 0.072 0.000 2.378 289 D HA -0.005 4.637 4.640 0.002 0.000 0.222 289 D C 0.715 177.057 176.300 0.071 0.000 0.980 289 D CA 0.603 54.640 54.000 0.063 0.000 0.907 289 D CB -0.078 40.751 40.800 0.049 0.000 0.899 289 D HN 0.385 nan 8.370 nan 0.000 0.527 290 C N -0.145 119.208 119.300 0.089 0.000 3.104 290 C HA 0.294 4.755 4.460 0.002 0.000 0.284 290 C C 2.437 177.548 174.990 0.202 0.000 1.326 290 C CA -0.566 58.547 59.018 0.158 0.000 1.725 290 C CB -0.889 26.968 27.740 0.194 0.000 2.156 290 C HN 0.305 nan 8.230 nan 0.000 0.638 291 L N 0.596 121.900 121.223 0.136 0.000 1.989 291 L HA -0.196 4.146 4.340 0.002 0.000 0.211 291 L C 2.505 179.491 176.870 0.192 0.000 1.071 291 L CA 1.787 56.718 54.840 0.152 0.000 0.749 291 L CB -0.524 41.596 42.059 0.103 0.000 0.890 291 L HN 0.370 nan 8.230 nan 0.000 0.431 292 L N -0.808 120.502 121.223 0.145 0.000 2.056 292 L HA -0.200 4.141 4.340 0.002 0.000 0.207 292 L C 2.345 179.311 176.870 0.160 0.000 1.078 292 L CA 0.985 55.901 54.840 0.126 0.000 0.749 292 L CB -0.908 41.200 42.059 0.082 0.000 0.901 292 L HN 0.301 nan 8.230 nan 0.000 0.433 293 D N 0.357 120.881 120.400 0.206 0.000 2.126 293 D HA -0.271 4.371 4.640 0.002 0.000 0.190 293 D C 1.919 178.462 176.300 0.406 0.000 1.001 293 D CA 1.590 55.768 54.000 0.297 0.000 0.841 293 D CB -0.457 40.545 40.800 0.337 0.000 0.949 293 D HN 0.231 nan 8.370 nan 0.000 0.446 294 F N 1.113 121.176 119.950 0.188 0.000 2.134 294 F HA -0.076 4.452 4.527 0.002 0.000 0.299 294 F C 2.239 178.030 175.800 -0.014 0.000 1.097 294 F CA 0.963 58.792 58.000 -0.285 0.000 1.264 294 F CB -0.295 38.394 39.000 -0.519 0.000 1.001 294 F HN -0.115 nan 8.300 nan 0.000 0.479 295 L N -0.257 120.987 121.223 0.036 0.000 2.131 295 L HA -0.181 4.160 4.340 0.002 0.000 0.210 295 L C 0.975 177.872 176.870 0.045 0.000 1.092 295 L CA 1.314 56.175 54.840 0.035 0.000 0.759 295 L CB -0.556 41.575 42.059 0.119 0.000 0.903 295 L HN 0.055 nan 8.230 nan 0.000 0.435 296 D N -1.371 119.056 120.400 0.044 0.000 2.388 296 D HA 0.027 4.668 4.640 0.002 0.000 0.221 296 D C 1.752 178.061 176.300 0.015 0.000 1.133 296 D CA 0.202 54.222 54.000 0.033 0.000 0.831 296 D CB -0.023 40.810 40.800 0.055 0.000 0.962 296 D HN 0.421 nan 8.370 nan 0.000 0.502 297 C N -1.319 117.968 119.300 -0.021 0.000 2.437 297 C HA 0.407 4.869 4.460 0.002 0.000 0.283 297 C C 1.904 176.864 174.990 -0.050 0.000 1.424 297 C CA 0.483 59.521 59.018 0.034 0.000 1.782 297 C CB -0.708 27.091 27.740 0.097 0.000 1.833 297 C HN 0.404 nan 8.230 nan 0.000 0.532 298 G N 0.262 108.979 108.800 -0.138 0.000 2.336 298 G HA2 -0.179 3.782 3.960 0.002 0.000 0.194 298 G HA3 -0.179 3.782 3.960 0.002 0.000 0.194 298 G C 0.866 175.618 174.900 -0.247 0.000 0.999 298 G CA 0.226 45.242 45.100 -0.141 0.000 0.669 298 G HN 0.490 nan 8.290 nan 0.000 0.482 299 K N -0.407 119.699 120.400 -0.491 0.000 2.400 299 K HA 0.370 4.691 4.320 0.002 0.000 0.194 299 K C -0.002 176.205 176.600 -0.654 0.000 1.033 299 K CA 0.254 56.145 56.287 -0.660 0.000 1.021 299 K CB 0.184 32.130 32.500 -0.923 0.000 0.808 299 K HN 0.392 nan 8.250 nan 0.000 0.505 300 F N 1.028 120.868 119.950 -0.183 0.000 2.522 300 F HA 0.312 4.841 4.527 0.003 0.000 0.324 300 F C 0.521 176.187 175.800 -0.223 0.000 1.077 300 F CA -1.294 56.561 58.000 -0.242 0.000 0.944 300 F CB 1.660 40.447 39.000 -0.355 0.000 1.175 300 F HN -0.232 nan 8.300 nan 0.000 0.468 301 E N 1.278 121.453 120.200 -0.043 0.000 2.370 301 E HA 0.304 4.655 4.350 0.002 0.000 0.259 301 E C 0.957 177.412 176.600 -0.241 0.000 0.947 301 E CA -0.792 55.548 56.400 -0.099 0.000 0.809 301 E CB 1.801 31.459 29.700 -0.069 0.000 1.300 301 E HN 0.668 nan 8.360 nan 0.000 0.419 302 I N 1.131 121.615 120.570 -0.143 0.000 2.335 302 I HA -0.284 3.887 4.170 0.002 0.000 0.251 302 I C 1.798 177.871 176.117 -0.074 0.000 1.129 302 I CA 2.115 63.368 61.300 -0.078 0.000 1.402 302 I CB 0.047 38.100 38.000 0.089 0.000 1.069 302 I HN 0.563 nan 8.210 nan 0.000 0.424 303 T N -3.225 111.282 114.554 -0.079 0.000 3.085 303 T HA 0.005 4.356 4.350 0.002 0.000 0.263 303 T C 1.697 176.361 174.700 -0.060 0.000 1.127 303 T CA 0.971 63.045 62.100 -0.045 0.000 1.103 303 T CB -0.198 68.641 68.868 -0.047 0.000 0.921 303 T HN 0.240 nan 8.240 nan 0.000 0.510 304 S N 0.589 116.197 115.700 -0.154 0.000 2.481 304 S HA 0.243 4.715 4.470 0.002 0.000 0.231 304 S C 0.367 174.908 174.600 -0.098 0.000 0.996 304 S CA -0.024 58.102 58.200 -0.124 0.000 0.942 304 S CB -0.475 62.653 63.200 -0.119 0.000 0.768 304 S HN 0.603 nan 8.310 nan 0.000 0.520 305 F N 0.391 120.348 119.950 0.011 0.000 2.496 305 F HA 0.140 4.669 4.527 0.003 0.000 0.344 305 F C 0.514 176.368 175.800 0.090 0.000 1.155 305 F CA -1.245 56.776 58.000 0.036 0.000 1.302 305 F CB 0.360 39.372 39.000 0.020 0.000 1.159 305 F HN 0.207 nan 8.300 nan 0.000 0.595 306 W N 3.332 124.762 121.300 0.217 0.000 2.253 306 W HA 0.275 4.936 4.660 0.001 0.000 0.322 306 W C 0.993 177.578 176.519 0.110 0.000 1.342 306 W CA 0.866 58.287 57.345 0.127 0.000 1.218 306 W CB 0.449 29.977 29.460 0.112 0.000 1.205 306 W HN 0.779 nan 8.180 nan 0.000 0.551 307 T N 0.936 115.055 114.554 -0.726 0.000 5.994 307 T HA -0.281 4.070 4.350 0.002 0.000 0.274 307 T C 0.357 174.893 174.700 -0.274 0.000 2.193 307 T CA 1.176 62.914 62.100 -0.604 0.000 3.720 307 T CB -1.789 66.909 68.868 -0.284 0.000 0.819 307 T HN 0.555 nan 8.240 nan 0.000 0.963 308 L N 0.395 121.537 121.223 -0.135 0.000 2.906 308 L HA 0.565 4.907 4.340 0.002 0.000 0.255 308 L C 2.521 179.360 176.870 -0.051 0.000 1.166 308 L CA 0.249 55.061 54.840 -0.046 0.000 0.977 308 L CB 0.115 42.218 42.059 0.073 0.000 1.313 308 L HN 0.404 nan 8.230 nan 0.000 0.549 309 G N 0.301 109.043 108.800 -0.097 0.000 2.421 309 G HA2 0.010 3.971 3.960 0.002 0.000 0.217 309 G HA3 0.010 3.971 3.960 0.002 0.000 0.217 309 G C 1.045 175.907 174.900 -0.063 0.000 1.143 309 G CA 0.737 45.800 45.100 -0.060 0.000 0.784 309 G HN 0.416 nan 8.290 nan 0.000 0.541 310 G N -0.166 108.579 108.800 -0.091 0.000 3.229 310 G HA2 0.235 4.197 3.960 0.002 0.000 0.165 310 G HA3 0.235 4.197 3.960 0.002 0.000 0.165 310 G C 1.181 176.047 174.900 -0.056 0.000 1.753 310 G CA 0.748 45.806 45.100 -0.071 0.000 1.054 310 G HN 0.055 nan 8.290 nan 0.000 0.544 311 V N 0.134 120.015 119.914 -0.054 0.000 2.599 311 V HA -0.004 4.118 4.120 0.002 0.000 0.245 311 V C 2.654 178.726 176.094 -0.036 0.000 1.046 311 V CA 1.058 63.334 62.300 -0.040 0.000 1.065 311 V CB -0.235 31.566 31.823 -0.036 0.000 0.703 311 V HN 0.382 nan 8.190 nan 0.000 0.464 312 L N 1.898 123.095 121.223 -0.043 0.000 2.079 312 L HA -0.057 4.284 4.340 0.002 0.000 0.210 312 L C 2.239 179.096 176.870 -0.023 0.000 1.081 312 L CA 2.523 57.344 54.840 -0.032 0.000 0.752 312 L CB -1.377 40.654 42.059 -0.046 0.000 0.896 312 L HN 0.259 nan 8.230 nan 0.000 0.433 313 G N -0.721 108.060 108.800 -0.033 0.000 2.418 313 G HA2 -0.257 3.705 3.960 0.002 0.000 0.217 313 G HA3 -0.257 3.705 3.960 0.002 0.000 0.217 313 G C 1.657 176.542 174.900 -0.025 0.000 1.158 313 G CA 0.771 45.859 45.100 -0.020 0.000 0.771 313 G HN 0.462 nan 8.290 nan 0.000 0.545 314 K N 0.175 120.555 120.400 -0.034 0.000 2.217 314 K HA -0.004 4.317 4.320 0.002 0.000 0.202 314 K C 2.270 178.854 176.600 -0.027 0.000 1.051 314 K CA 1.082 57.344 56.287 -0.042 0.000 0.952 314 K CB 0.013 32.489 32.500 -0.041 0.000 0.736 314 K HN 0.505 nan 8.250 nan 0.000 0.453 315 E N 1.288 121.483 120.200 -0.009 0.000 2.112 315 E HA -0.099 4.252 4.350 0.002 0.000 0.190 315 E C 1.907 178.526 176.600 0.032 0.000 0.979 315 E CA 0.381 56.789 56.400 0.014 0.000 0.814 315 E CB 0.083 29.796 29.700 0.022 0.000 0.762 315 E HN 0.177 nan 8.360 nan 0.000 0.460 316 L N 0.911 122.150 121.223 0.027 0.000 2.017 316 L HA -0.202 4.140 4.340 0.002 0.000 0.208 316 L C 2.563 179.467 176.870 0.056 0.000 1.073 316 L CA 1.048 55.916 54.840 0.046 0.000 0.745 316 L CB -0.423 41.658 42.059 0.037 0.000 0.894 316 L HN 0.273 nan 8.230 nan 0.000 0.432 317 I N 0.184 120.762 120.570 0.014 0.000 2.113 317 I HA -0.414 3.757 4.170 0.002 0.000 0.242 317 I C 2.233 178.363 176.117 0.023 0.000 1.057 317 I CA 2.066 63.356 61.300 -0.018 0.000 1.314 317 I CB -0.391 37.539 38.000 -0.117 0.000 1.022 317 I HN 0.384 nan 8.210 nan 0.000 0.408 318 D N 0.039 120.457 120.400 0.030 0.000 2.162 318 D HA -0.095 4.546 4.640 0.002 0.000 0.203 318 D C 2.066 178.423 176.300 0.096 0.000 0.967 318 D CA 0.818 54.853 54.000 0.059 0.000 0.840 318 D CB 0.220 41.047 40.800 0.045 0.000 0.972 318 D HN 0.076 nan 8.370 nan 0.000 0.482 319 V N 0.354 120.330 119.914 0.105 0.000 2.488 319 V HA -0.051 4.071 4.120 0.002 0.000 0.246 319 V C 2.137 178.357 176.094 0.210 0.000 1.046 319 V CA 0.939 63.311 62.300 0.121 0.000 1.053 319 V CB -0.213 31.668 31.823 0.097 0.000 0.679 319 V HN 0.303 nan 8.190 nan 0.000 0.458 320 L N -0.218 121.163 121.223 0.264 0.000 2.611 320 L HA 0.152 4.493 4.340 0.002 0.000 0.229 320 L C 0.220 177.323 176.870 0.387 0.000 1.137 320 L CA 0.044 55.164 54.840 0.467 0.000 0.901 320 L CB -0.453 41.820 42.059 0.356 0.000 1.098 320 L HN 0.352 nan 8.230 nan 0.000 0.456 321 D N 1.241 121.789 120.400 0.246 0.000 2.697 321 D HA -0.185 4.456 4.640 0.002 0.000 0.235 321 D C -0.009 176.299 176.300 0.013 0.000 1.167 321 D CA 0.872 54.961 54.000 0.148 0.000 0.656 321 D CB -1.311 39.606 40.800 0.195 0.000 1.025 321 D HN 0.268 nan 8.370 nan 0.000 0.419 322 L N 0.120 121.335 121.223 -0.014 0.000 2.418 322 L HA 0.412 4.754 4.340 0.002 0.000 0.265 322 L C -1.330 175.466 176.870 -0.123 0.000 1.143 322 L CA -1.604 53.137 54.840 -0.166 0.000 0.809 322 L CB 0.228 42.262 42.059 -0.043 0.000 1.124 322 L HN -0.107 nan 8.230 nan 0.000 0.456 323 P HA 0.143 nan 4.420 nan 0.000 0.276 323 P C -0.419 176.939 177.300 0.096 0.000 1.244 323 P CA -0.397 62.704 63.100 0.002 0.000 0.801 323 P CB 0.705 32.367 31.700 -0.063 0.000 1.006 324 H N -1.321 117.718 119.070 -0.052 0.000 2.563 324 H HA 0.177 4.734 4.556 0.002 0.000 0.272 324 H C 0.533 175.841 175.328 -0.034 0.000 1.005 324 H CA 0.766 56.793 56.048 -0.036 0.000 1.171 324 H CB 0.197 29.942 29.762 -0.029 0.000 1.351 324 H HN 0.490 nan 8.280 nan 0.000 0.602 325 E N 0.101 120.346 120.200 0.075 0.000 2.308 325 E HA 0.200 4.552 4.350 0.002 0.000 0.275 325 E C -0.501 176.110 176.600 0.019 0.000 0.890 325 E CA -0.658 55.759 56.400 0.029 0.000 0.754 325 E CB 0.829 30.542 29.700 0.021 0.000 1.207 325 E HN 0.083 nan 8.360 nan 0.000 0.426 326 N N 1.613 120.319 118.700 0.011 0.000 2.725 326 N HA -0.202 4.539 4.740 0.002 0.000 0.249 326 N C 0.790 176.333 175.510 0.055 0.000 1.103 326 N CA 1.193 54.259 53.050 0.026 0.000 0.707 326 N CB -1.268 37.237 38.487 0.032 0.000 1.043 326 N HN 0.557 nan 8.380 nan 0.000 0.553 327 S N -0.462 115.261 115.700 0.038 0.000 2.383 327 S HA -0.100 4.371 4.470 0.002 0.000 0.229 327 S C 1.948 176.626 174.600 0.129 0.000 1.030 327 S CA 1.137 59.372 58.200 0.059 0.000 1.002 327 S CB -0.237 62.974 63.200 0.017 0.000 0.829 327 S HN 0.476 nan 8.310 nan 0.000 0.467 328 I N 1.787 122.416 120.570 0.099 0.000 2.163 328 I HA -0.192 3.980 4.170 0.002 0.000 0.243 328 I C 2.841 179.029 176.117 0.120 0.000 1.085 328 I CA 1.587 62.960 61.300 0.121 0.000 1.347 328 I CB -0.397 37.655 38.000 0.087 0.000 1.044 328 I HN 0.287 nan 8.210 nan 0.000 0.408 329 K N 0.105 120.561 120.400 0.093 0.000 2.057 329 K HA -0.248 4.074 4.320 0.002 0.000 0.207 329 K C 2.393 179.031 176.600 0.063 0.000 1.049 329 K CA 1.273 57.601 56.287 0.068 0.000 0.931 329 K CB -0.255 32.275 32.500 0.050 0.000 0.714 329 K HN 0.393 nan 8.250 nan 0.000 0.440 330 H N 0.777 119.848 119.070 0.003 0.000 2.387 330 H HA -0.117 4.440 4.556 0.002 0.000 0.299 330 H C 1.949 177.258 175.328 -0.033 0.000 1.099 330 H CA 1.833 57.858 56.048 -0.039 0.000 1.315 330 H CB 0.026 29.772 29.762 -0.028 0.000 1.380 330 H HN 0.207 nan 8.280 nan 0.000 0.513 331 I N 0.157 120.863 120.570 0.226 0.000 2.252 331 I HA -0.216 3.956 4.170 0.002 0.000 0.245 331 I C 2.986 179.249 176.117 0.243 0.000 1.102 331 I CA 0.832 62.360 61.300 0.381 0.000 1.385 331 I CB -0.312 37.920 38.000 0.386 0.000 1.064 331 I HN 0.130 nan 8.210 nan 0.000 0.414 332 R N 0.885 121.441 120.500 0.094 0.000 2.096 332 R HA -0.182 4.159 4.340 0.002 0.000 0.235 332 R C 1.972 178.267 176.300 -0.007 0.000 1.127 332 R CA 1.679 57.787 56.100 0.014 0.000 0.968 332 R CB 0.067 30.357 30.300 -0.017 0.000 0.861 332 R HN 0.429 nan 8.270 nan 0.000 0.440 333 E N -1.698 118.447 120.200 -0.092 0.000 2.162 333 E HA 0.004 4.355 4.350 0.002 0.000 0.193 333 E C 1.746 178.171 176.600 -0.292 0.000 0.953 333 E CA 0.886 57.195 56.400 -0.152 0.000 0.849 333 E CB 0.343 29.948 29.700 -0.159 0.000 0.810 333 E HN 0.227 nan 8.360 nan 0.000 0.470 334 T N 0.496 114.708 114.554 -0.570 0.000 2.778 334 T HA -0.152 4.199 4.350 0.002 0.000 0.269 334 T C 0.232 174.370 174.700 -0.935 0.000 1.050 334 T CA 0.989 62.502 62.100 -0.978 0.000 1.137 334 T CB -0.048 67.792 68.868 -1.712 0.000 0.860 334 T HN 0.252 nan 8.240 nan 0.000 0.468 335 W N 1.643 122.893 121.300 -0.083 0.000 1.950 335 W HA 0.303 4.965 4.660 0.004 0.000 0.289 335 W C -2.463 174.128 176.519 0.120 0.000 0.883 335 W CA -2.208 55.144 57.345 0.012 0.000 2.031 335 W CB 0.233 29.718 29.460 0.041 0.000 2.266 335 W HN 0.160 nan 8.180 nan 0.000 0.400 336 P HA 0.000 nan 4.420 nan 0.000 0.249 336 P C 0.628 178.069 177.300 0.236 0.000 1.229 336 P CA 1.093 64.293 63.100 0.167 0.000 0.788 336 P CB 0.670 32.397 31.700 0.045 0.000 1.072 337 D N -0.487 120.063 120.400 0.249 0.000 2.531 337 D HA 0.057 4.699 4.640 0.002 0.000 0.263 337 D C 0.565 176.945 176.300 0.133 0.000 1.057 337 D CA 0.704 54.809 54.000 0.175 0.000 0.909 337 D CB 0.307 41.161 40.800 0.091 0.000 1.236 337 D HN 0.378 nan 8.370 nan 0.000 0.494 338 N N -1.301 117.385 118.700 -0.024 0.000 2.927 338 N HA 0.410 5.151 4.740 0.002 0.000 0.248 338 N C 0.170 175.218 175.510 -0.770 0.000 1.443 338 N CA -0.356 52.421 53.050 -0.454 0.000 0.870 338 N CB 1.242 39.588 38.487 -0.235 0.000 1.444 338 N HN -0.175 nan 8.380 nan 0.000 0.519 339 A N 0.164 122.351 122.820 -1.055 0.000 1.933 339 A HA 0.086 4.408 4.320 0.002 0.000 0.218 339 A C 2.026 179.413 177.584 -0.328 0.000 1.175 339 A CA 1.958 53.579 52.037 -0.695 0.000 0.628 339 A CB -1.754 16.951 19.000 -0.491 0.000 0.814 339 A HN 0.868 nan 8.150 nan 0.000 0.444 340 G N -0.439 108.213 108.800 -0.248 0.000 2.545 340 G HA2 -0.352 3.609 3.960 0.002 0.000 0.222 340 G HA3 -0.352 3.609 3.960 0.002 0.000 0.222 340 G C 1.565 176.411 174.900 -0.090 0.000 1.126 340 G CA 1.224 46.242 45.100 -0.138 0.000 0.754 340 G HN 0.690 nan 8.290 nan 0.000 0.583 341 Q N -0.704 119.062 119.800 -0.058 0.000 2.084 341 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 341 Q C 2.520 178.506 176.000 -0.023 0.000 0.978 341 Q CA 1.183 57.027 55.803 0.067 0.000 0.844 341 Q CB -0.318 28.551 28.738 0.218 0.000 0.898 341 Q HN 0.445 nan 8.270 nan 0.000 0.426 342 L N 1.557 122.602 121.223 -0.297 0.000 2.093 342 L HA -0.170 4.171 4.340 0.002 0.000 0.208 342 L C 2.250 178.901 176.870 -0.365 0.000 1.085 342 L CA 1.892 56.281 54.840 -0.752 0.000 0.755 342 L CB -0.535 41.070 42.059 -0.757 0.000 0.904 342 L HN 0.073 nan 8.230 nan 0.000 0.435 343 K N -0.798 119.473 120.400 -0.215 0.000 2.057 343 K HA -0.188 4.134 4.320 0.002 0.000 0.207 343 K C 1.819 178.369 176.600 -0.083 0.000 1.049 343 K CA 1.579 57.782 56.287 -0.140 0.000 0.931 343 K CB -0.110 32.320 32.500 -0.116 0.000 0.714 343 K HN 0.315 nan 8.250 nan 0.000 0.440 344 E N 0.301 120.478 120.200 -0.037 0.000 2.110 344 E HA -0.197 4.155 4.350 0.002 0.000 0.193 344 E C 1.833 178.457 176.600 0.039 0.000 0.988 344 E CA 0.992 57.395 56.400 0.004 0.000 0.804 344 E CB -0.406 29.317 29.700 0.038 0.000 0.745 344 E HN 0.397 nan 8.360 nan 0.000 0.458 345 F N 1.449 121.369 119.950 -0.049 0.000 2.126 345 F HA -0.161 4.367 4.527 0.002 0.000 0.299 345 F C 2.158 177.926 175.800 -0.053 0.000 1.096 345 F CA 1.108 59.117 58.000 0.014 0.000 1.255 345 F CB -0.178 38.898 39.000 0.125 0.000 0.997 345 F HN -0.079 nan 8.300 nan 0.000 0.479 346 L N -0.190 121.001 121.223 -0.054 0.000 2.056 346 L HA -0.219 4.122 4.340 0.002 0.000 0.207 346 L C 2.157 178.898 176.870 -0.215 0.000 1.078 346 L CA 1.398 56.144 54.840 -0.156 0.000 0.749 346 L CB -0.773 41.212 42.059 -0.122 0.000 0.901 346 L HN 0.066 nan 8.230 nan 0.000 0.433 347 D N 0.144 120.448 120.400 -0.160 0.000 2.117 347 D HA -0.167 4.474 4.640 0.002 0.000 0.197 347 D C 2.213 178.406 176.300 -0.179 0.000 0.987 347 D CA 1.511 55.419 54.000 -0.153 0.000 0.829 347 D CB -0.064 40.676 40.800 -0.099 0.000 0.961 347 D HN 0.315 nan 8.370 nan 0.000 0.460 348 A N 1.278 123.987 122.820 -0.185 0.000 1.902 348 A HA -0.180 4.141 4.320 0.002 0.000 0.217 348 A C 2.040 179.474 177.584 -0.249 0.000 1.181 348 A CA 1.295 53.217 52.037 -0.192 0.000 0.623 348 A CB -0.222 18.665 19.000 -0.189 0.000 0.818 348 A HN 0.031 nan 8.150 nan 0.000 0.443 349 K N -0.178 120.011 120.400 -0.352 0.000 2.097 349 K HA -0.045 4.276 4.320 0.002 0.000 0.205 349 K C 1.940 178.344 176.600 -0.328 0.000 1.050 349 K CA 1.284 57.367 56.287 -0.341 0.000 0.938 349 K CB -0.867 31.394 32.500 -0.398 0.000 0.718 349 K HN 0.364 nan 8.250 nan 0.000 0.442 350 V N 1.756 121.398 119.914 -0.453 0.000 2.407 350 V HA -0.204 3.917 4.120 0.002 0.000 0.248 350 V C 1.913 177.783 176.094 -0.374 0.000 1.055 350 V CA 1.633 63.468 62.300 -0.775 0.000 1.049 350 V CB -0.456 30.935 31.823 -0.719 0.000 0.662 350 V HN 0.308 nan 8.190 nan 0.000 0.455 351 K N -0.378 119.898 120.400 -0.206 0.000 2.504 351 K HA -0.029 4.292 4.320 0.002 0.000 0.195 351 K C 1.034 177.612 176.600 -0.037 0.000 1.036 351 K CA 0.125 56.360 56.287 -0.086 0.000 0.984 351 K CB -0.028 32.424 32.500 -0.081 0.000 0.788 351 K HN 0.486 nan 8.250 nan 0.000 0.488 352 Q N -0.121 119.653 119.800 -0.043 0.000 2.417 352 Q HA 0.055 4.396 4.340 0.002 0.000 0.241 352 Q C 0.671 176.705 176.000 0.056 0.000 1.008 352 Q CA 0.003 55.806 55.803 -0.001 0.000 0.901 352 Q CB 1.074 29.801 28.738 -0.018 0.000 1.259 352 Q HN 0.052 nan 8.270 nan 0.000 0.489 353 S N 1.027 116.749 115.700 0.037 0.000 2.419 353 S HA -0.138 4.334 4.470 0.002 0.000 0.233 353 S C 0.574 175.201 174.600 0.045 0.000 1.016 353 S CA 1.337 59.560 58.200 0.037 0.000 0.974 353 S CB -0.056 63.157 63.200 0.021 0.000 0.786 353 S HN 0.797 nan 8.310 nan 0.000 0.492 354 D N -0.684 119.751 120.400 0.057 0.000 2.368 354 D HA 0.026 4.667 4.640 0.002 0.000 0.218 354 D C 0.035 176.385 176.300 0.083 0.000 1.112 354 D CA -0.433 53.597 54.000 0.050 0.000 0.834 354 D CB -0.292 40.533 40.800 0.042 0.000 0.953 354 D HN 0.391 nan 8.370 nan 0.000 0.505 355 Y N 1.502 121.790 120.300 -0.020 0.000 2.301 355 Y HA 0.400 4.951 4.550 0.002 0.000 0.325 355 Y C -0.976 174.912 175.900 -0.020 0.000 1.203 355 Y CA -0.674 57.413 58.100 -0.023 0.000 1.255 355 Y CB 1.410 39.851 38.460 -0.032 0.000 1.232 355 Y HN -0.224 nan 8.280 nan 0.000 0.501 356 D N 4.088 123.978 120.400 -0.849 0.000 2.375 356 D HA 0.269 4.911 4.640 0.002 0.000 0.241 356 D C 0.185 176.076 176.300 -0.682 0.000 1.361 356 D CA -0.433 53.236 54.000 -0.552 0.000 0.995 356 D CB 0.769 41.401 40.800 -0.279 0.000 1.312 356 D HN 0.668 nan 8.370 nan 0.000 0.576 357 R N 1.330 121.526 120.500 -0.507 0.000 2.159 357 R HA -0.135 4.207 4.340 0.002 0.000 0.237 357 R C 1.854 178.054 176.300 -0.167 0.000 1.131 357 R CA 1.194 57.138 56.100 -0.261 0.000 0.982 357 R CB -0.158 30.117 30.300 -0.042 0.000 0.868 357 R HN 0.446 nan 8.270 nan 0.000 0.453 358 S N 0.288 115.895 115.700 -0.155 0.000 2.365 358 S HA -0.179 4.292 4.470 0.002 0.000 0.225 358 S C 1.918 176.456 174.600 -0.102 0.000 1.039 358 S CA 2.187 60.324 58.200 -0.104 0.000 1.033 358 S CB -0.094 63.051 63.200 -0.092 0.000 0.887 358 S HN 0.559 nan 8.310 nan 0.000 0.447 359 T N -1.931 112.540 114.554 -0.138 0.000 2.969 359 T HA 0.321 4.672 4.350 0.002 0.000 0.250 359 T C 0.917 175.551 174.700 -0.109 0.000 1.021 359 T CA 0.446 62.482 62.100 -0.107 0.000 1.003 359 T CB -0.308 68.502 68.868 -0.097 0.000 1.040 359 T HN 0.317 nan 8.240 nan 0.000 0.492 360 S N 1.747 117.345 115.700 -0.170 0.000 2.563 360 S HA 0.116 4.588 4.470 0.002 0.000 0.284 360 S C 0.672 175.254 174.600 -0.030 0.000 1.331 360 S CA -0.431 57.703 58.200 -0.111 0.000 1.047 360 S CB 0.029 63.109 63.200 -0.201 0.000 0.859 360 S HN 0.379 nan 8.310 nan 0.000 0.514 361 N N 2.764 121.468 118.700 0.007 0.000 2.238 361 N HA 0.259 5.001 4.740 0.002 0.000 0.222 361 N C -0.771 174.757 175.510 0.031 0.000 1.133 361 N CA 0.107 53.161 53.050 0.008 0.000 0.854 361 N CB 0.115 38.595 38.487 -0.012 0.000 1.041 361 N HN 0.521 nan 8.380 nan 0.000 0.510 362 I N 0.671 121.291 120.570 0.083 0.000 2.339 362 I HA 0.114 4.285 4.170 0.002 0.000 0.290 362 I C -0.119 176.053 176.117 0.091 0.000 0.994 362 I CA -0.802 60.544 61.300 0.078 0.000 1.191 362 I CB 1.468 39.525 38.000 0.096 0.000 1.343 362 I HN -0.232 nan 8.210 nan 0.000 0.458 363 D N 8.888 129.310 120.400 0.037 0.000 2.347 363 D HA 0.240 4.881 4.640 0.002 0.000 0.235 363 D C -1.768 174.534 176.300 0.003 0.000 1.149 363 D CA -2.237 51.782 54.000 0.031 0.000 0.850 363 D CB 1.646 42.454 40.800 0.013 0.000 1.061 363 D HN 0.177 nan 8.370 nan 0.000 0.487 364 P HA -0.082 nan 4.420 nan 0.000 0.222 364 P C 1.335 178.607 177.300 -0.046 0.000 1.147 364 P CA 0.361 63.428 63.100 -0.055 0.000 0.790 364 P CB 0.327 31.994 31.700 -0.054 0.000 0.780 365 L N -0.887 120.323 121.223 -0.022 0.000 2.217 365 L HA -0.041 4.301 4.340 0.002 0.000 0.211 365 L C 1.217 178.072 176.870 -0.026 0.000 1.107 365 L CA 1.639 56.466 54.840 -0.022 0.000 0.783 365 L CB -1.163 40.890 42.059 -0.010 0.000 0.919 365 L HN -0.007 nan 8.230 nan 0.000 0.442 366 K N 0.379 120.764 120.400 -0.026 0.000 3.147 366 K HA 0.196 4.518 4.320 0.002 0.000 0.214 366 K C 1.311 177.886 176.600 -0.042 0.000 1.221 366 K CA 0.087 56.358 56.287 -0.027 0.000 1.117 366 K CB 0.162 32.652 32.500 -0.016 0.000 1.278 366 K HN 0.256 nan 8.250 nan 0.000 0.479 367 T N -3.389 111.132 114.554 -0.056 0.000 3.088 367 T HA 0.067 4.419 4.350 0.002 0.000 0.259 367 T C 1.839 176.493 174.700 -0.077 0.000 1.122 367 T CA 0.632 62.686 62.100 -0.075 0.000 1.095 367 T CB 0.242 69.054 68.868 -0.093 0.000 0.930 367 T HN 0.127 nan 8.240 nan 0.000 0.508 368 A N 2.544 125.327 122.820 -0.061 0.000 1.854 368 A HA -0.043 4.279 4.320 0.002 0.000 0.214 368 A C 2.183 179.733 177.584 -0.056 0.000 1.192 368 A CA 1.486 53.486 52.037 -0.060 0.000 0.611 368 A CB -0.791 18.182 19.000 -0.044 0.000 0.832 368 A HN 0.418 nan 8.150 nan 0.000 0.442 369 D N -0.320 120.058 120.400 -0.038 0.000 2.104 369 D HA -0.144 4.497 4.640 0.002 0.000 0.194 369 D C 1.815 178.081 176.300 -0.058 0.000 0.994 369 D CA 1.347 55.333 54.000 -0.024 0.000 0.830 369 D CB -0.443 40.355 40.800 -0.004 0.000 0.959 369 D HN 0.309 nan 8.370 nan 0.000 0.452 370 L N 0.711 121.890 121.223 -0.073 0.000 2.131 370 L HA -0.030 4.311 4.340 0.002 0.000 0.210 370 L C 2.033 178.828 176.870 -0.125 0.000 1.092 370 L CA 1.440 56.219 54.840 -0.102 0.000 0.759 370 L CB -0.760 41.247 42.059 -0.087 0.000 0.903 370 L HN -0.039 nan 8.230 nan 0.000 0.435 371 A N -0.768 121.981 122.820 -0.119 0.000 1.858 371 A HA -0.254 4.067 4.320 0.002 0.000 0.216 371 A C 2.330 179.861 177.584 -0.088 0.000 1.190 371 A CA 1.722 53.677 52.037 -0.138 0.000 0.617 371 A CB -0.803 18.103 19.000 -0.157 0.000 0.827 371 A HN 0.565 nan 8.150 nan 0.000 0.443 372 E N -0.169 119.988 120.200 -0.072 0.000 2.058 372 E HA -0.282 4.069 4.350 0.002 0.000 0.194 372 E C 2.120 178.701 176.600 -0.032 0.000 0.997 372 E CA 1.749 58.146 56.400 -0.006 0.000 0.801 372 E CB -0.152 29.558 29.700 0.016 0.000 0.746 372 E HN 0.625 nan 8.360 nan 0.000 0.450 373 K N 0.401 120.675 120.400 -0.210 0.000 2.026 373 K HA -0.156 4.165 4.320 0.002 0.000 0.208 373 K C 2.308 178.622 176.600 -0.477 0.000 1.048 373 K CA 1.285 57.190 56.287 -0.638 0.000 0.929 373 K CB -0.133 31.958 32.500 -0.681 0.000 0.713 373 K HN 0.162 nan 8.250 nan 0.000 0.439 374 L N 0.044 121.122 121.223 -0.242 0.000 2.056 374 L HA -0.133 4.208 4.340 0.002 0.000 0.207 374 L C 2.444 179.296 176.870 -0.029 0.000 1.078 374 L CA 1.024 55.783 54.840 -0.134 0.000 0.749 374 L CB -0.449 41.559 42.059 -0.084 0.000 0.901 374 L HN 0.218 nan 8.230 nan 0.000 0.433 375 F N 0.967 120.846 119.950 -0.119 0.000 2.134 375 F HA -0.217 4.311 4.527 0.002 0.000 0.299 375 F C 2.448 178.235 175.800 -0.022 0.000 1.097 375 F CA 1.671 59.647 58.000 -0.040 0.000 1.264 375 F CB -0.019 38.959 39.000 -0.037 0.000 1.001 375 F HN -0.143 nan 8.300 nan 0.000 0.479 376 K N -0.001 120.425 120.400 0.044 0.000 2.076 376 K HA -0.028 4.293 4.320 0.002 0.000 0.204 376 K C 2.116 178.673 176.600 -0.073 0.000 1.051 376 K CA 1.158 57.450 56.287 0.009 0.000 0.949 376 K CB -0.297 32.311 32.500 0.180 0.000 0.726 376 K HN 0.286 nan 8.250 nan 0.000 0.443 377 L N 1.300 122.406 121.223 -0.195 0.000 2.013 377 L HA -0.252 4.089 4.340 0.002 0.000 0.212 377 L C 2.529 179.291 176.870 -0.181 0.000 1.073 377 L CA 1.702 56.315 54.840 -0.378 0.000 0.753 377 L CB -0.593 40.970 42.059 -0.825 0.000 0.890 377 L HN 0.290 nan 8.230 nan 0.000 0.432 378 S N -0.519 115.144 115.700 -0.062 0.000 2.442 378 S HA -0.170 4.301 4.470 0.002 0.000 0.236 378 S C 1.826 176.436 174.600 0.016 0.000 1.007 378 S CA 0.765 59.010 58.200 0.075 0.000 0.965 378 S CB -0.290 62.947 63.200 0.063 0.000 0.773 378 S HN 0.423 nan 8.310 nan 0.000 0.504 379 R N 0.489 120.946 120.500 -0.072 0.000 2.393 379 R HA 0.335 4.676 4.340 0.002 0.000 0.244 379 R C 1.211 177.517 176.300 0.008 0.000 0.920 379 R CA 0.336 56.400 56.100 -0.061 0.000 1.076 379 R CB 0.110 30.310 30.300 -0.166 0.000 1.119 379 R HN 0.502 nan 8.270 nan 0.000 0.524 380 G N 1.956 110.777 108.800 0.034 0.000 2.249 380 G HA2 -0.313 3.649 3.960 0.002 0.000 0.273 380 G HA3 -0.313 3.649 3.960 0.002 0.000 0.273 380 G C 0.489 175.416 174.900 0.046 0.000 1.036 380 G CA 0.200 45.335 45.100 0.058 0.000 0.824 380 G HN 0.351 nan 8.290 nan 0.000 0.504 381 R N -1.221 119.305 120.500 0.044 0.000 2.572 381 R HA 0.132 4.473 4.340 0.002 0.000 0.370 381 R C -0.084 176.286 176.300 0.116 0.000 1.005 381 R CA -0.554 55.587 56.100 0.068 0.000 1.146 381 R CB 0.732 31.072 30.300 0.065 0.000 1.390 381 R HN 0.369 nan 8.270 nan 0.000 0.553 382 Y N 1.777 122.046 120.300 -0.051 0.000 2.585 382 Y HA 0.349 4.900 4.550 0.002 0.000 0.354 382 Y C 0.326 176.204 175.900 -0.036 0.000 1.024 382 Y CA -0.894 57.176 58.100 -0.050 0.000 1.321 382 Y CB 0.659 39.048 38.460 -0.117 0.000 1.151 382 Y HN 0.063 nan 8.280 nan 0.000 0.525 383 G N 7.834 116.501 108.800 -0.222 0.000 2.404 383 G HA2 0.467 4.429 3.960 0.002 0.000 0.316 383 G HA3 0.467 4.429 3.960 0.002 0.000 0.316 383 G C -1.006 173.680 174.900 -0.357 0.000 1.074 383 G CA -0.632 44.356 45.100 -0.187 0.000 0.989 383 G HN 0.649 nan 8.290 nan 0.000 0.430 384 L N 4.218 125.138 121.223 -0.505 0.000 2.343 384 L HA 0.436 4.778 4.340 0.002 0.000 0.275 384 L C -1.657 174.773 176.870 -0.734 0.000 1.056 384 L CA -1.996 52.492 54.840 -0.585 0.000 0.804 384 L CB 2.326 44.091 42.059 -0.489 0.000 1.203 384 L HN 0.353 nan 8.230 nan 0.000 0.440 385 P HA 0.157 nan 4.420 nan 0.000 0.276 385 P C -0.920 176.038 177.300 -0.570 0.000 1.252 385 P CA -0.624 61.768 63.100 -1.180 0.000 0.802 385 P CB 0.738 31.706 31.700 -1.220 0.000 1.035 386 L N 1.013 122.006 121.223 -0.385 0.000 2.360 386 L HA 0.272 4.613 4.340 0.002 0.000 0.276 386 L C 1.049 177.804 176.870 -0.191 0.000 1.121 386 L CA 0.872 55.556 54.840 -0.260 0.000 0.845 386 L CB 0.002 41.973 42.059 -0.147 0.000 1.143 386 L HN 0.368 nan 8.230 nan 0.000 0.452 387 S N 1.391 116.995 115.700 -0.161 0.000 2.532 387 S HA 0.718 5.189 4.470 0.002 0.000 0.301 387 S C -0.247 174.324 174.600 -0.049 0.000 1.083 387 S CA -0.682 57.458 58.200 -0.100 0.000 1.025 387 S CB 1.183 64.327 63.200 -0.094 0.000 1.056 387 S HN 0.684 nan 8.310 nan 0.000 0.494 388 S N 3.199 118.885 115.700 -0.023 0.000 2.610 388 S HA 0.485 4.957 4.470 0.002 0.000 0.273 388 S C -0.019 174.593 174.600 0.020 0.000 1.274 388 S CA -0.806 57.398 58.200 0.007 0.000 1.023 388 S CB 0.715 63.927 63.200 0.021 0.000 0.962 388 S HN 0.816 nan 8.310 nan 0.000 0.523 389 R N 2.098 122.624 120.500 0.043 0.000 2.442 389 R HA 0.296 4.637 4.340 0.002 0.000 0.291 389 R C -1.934 174.405 176.300 0.064 0.000 1.069 389 R CA -1.340 54.795 56.100 0.058 0.000 1.022 389 R CB 0.051 30.392 30.300 0.068 0.000 0.976 389 R HN 0.593 nan 8.270 nan 0.000 0.443 390 P HA -0.027 nan 4.420 nan 0.000 0.273 390 P C -0.557 176.756 177.300 0.021 0.000 1.250 390 P CA -0.409 62.702 63.100 0.018 0.000 0.793 390 P CB 0.650 32.360 31.700 0.016 0.000 1.011 391 V N 1.639 121.525 119.914 -0.046 0.000 2.715 391 V HA -0.001 4.120 4.120 0.002 0.000 0.299 391 V C 0.545 176.613 176.094 -0.043 0.000 1.054 391 V CA -0.347 61.889 62.300 -0.106 0.000 1.077 391 V CB 1.186 32.864 31.823 -0.242 0.000 0.972 391 V HN 0.280 nan 8.190 nan 0.000 0.484 392 V N 7.649 127.547 119.914 -0.028 0.000 2.694 392 V HA 0.047 4.168 4.120 0.002 0.000 0.306 392 V C 1.038 177.037 176.094 -0.158 0.000 1.054 392 V CA 0.648 62.882 62.300 -0.110 0.000 1.161 392 V CB 0.994 32.700 31.823 -0.196 0.000 0.916 392 V HN 0.999 nan 8.190 nan 0.000 0.490 393 K N 2.284 122.675 120.400 -0.015 0.000 2.367 393 K HA 0.252 4.574 4.320 0.002 0.000 0.195 393 K C 0.282 177.046 176.600 0.273 0.000 1.060 393 K CA 0.347 56.711 56.287 0.128 0.000 1.022 393 K CB 0.900 33.457 32.500 0.095 0.000 0.894 393 K HN 0.605 nan 8.250 nan 0.000 0.540 394 S N 0.332 116.163 115.700 0.219 0.000 2.542 394 S HA 0.567 5.038 4.470 0.002 0.000 0.276 394 S C -1.760 172.962 174.600 0.203 0.000 1.148 394 S CA -0.809 57.549 58.200 0.263 0.000 0.886 394 S CB 1.020 64.308 63.200 0.145 0.000 1.109 394 S HN 0.054 nan 8.310 nan 0.000 0.458 395 M N 4.614 124.353 119.600 0.232 0.000 2.326 395 M HA 0.506 4.987 4.480 0.002 0.000 0.292 395 M C -1.018 175.341 176.300 0.098 0.000 1.081 395 M CA -0.333 55.059 55.300 0.155 0.000 0.919 395 M CB 2.362 35.083 32.600 0.202 0.000 1.634 395 M HN 0.783 nan 8.290 nan 0.000 0.451 396 M N 2.144 121.771 119.600 0.045 0.000 2.518 396 M HA 0.642 5.123 4.480 0.002 0.000 0.300 396 M C -1.747 174.512 176.300 -0.069 0.000 1.175 396 M CA -0.196 55.094 55.300 -0.018 0.000 0.890 396 M CB 2.515 35.102 32.600 -0.022 0.000 1.710 396 M HN 0.675 nan 8.290 nan 0.000 0.453 397 S N 3.896 119.475 115.700 -0.202 0.000 2.614 397 S HA 0.585 5.056 4.470 0.002 0.000 0.288 397 S C -1.630 172.497 174.600 -0.787 0.000 1.137 397 S CA -0.693 57.304 58.200 -0.337 0.000 0.992 397 S CB 1.300 64.366 63.200 -0.223 0.000 1.026 397 S HN 0.900 nan 8.310 nan 0.000 0.486 398 N N 2.826 121.180 118.700 -0.578 0.000 2.357 398 N HA 0.516 5.258 4.740 0.002 0.000 0.284 398 N C -1.873 173.494 175.510 -0.238 0.000 1.236 398 N CA -0.553 52.182 53.050 -0.525 0.000 0.774 398 N CB 2.033 40.374 38.487 -0.243 0.000 1.534 398 N HN 0.467 nan 8.380 nan 0.000 0.478 399 K N 1.260 121.587 120.400 -0.122 0.000 2.471 399 K HA 0.395 4.716 4.320 0.002 0.000 0.252 399 K C -1.569 174.937 176.600 -0.156 0.000 0.938 399 K CA -0.402 55.807 56.287 -0.130 0.000 0.796 399 K CB 0.617 32.888 32.500 -0.381 0.000 1.161 399 K HN 0.558 nan 8.250 nan 0.000 0.425 400 N N 4.219 122.852 118.700 -0.112 0.000 2.406 400 N HA 0.277 5.018 4.740 0.002 0.000 0.251 400 N C -0.829 174.611 175.510 -0.117 0.000 1.069 400 N CA -0.412 52.587 53.050 -0.086 0.000 0.947 400 N CB 0.539 39.001 38.487 -0.042 0.000 1.111 400 N HN 0.308 nan 8.380 nan 0.000 0.497 401 L N 2.170 123.319 121.223 -0.124 0.000 2.305 401 L HA 0.389 4.730 4.340 0.002 0.000 0.281 401 L C 0.646 177.484 176.870 -0.053 0.000 1.085 401 L CA -0.419 54.351 54.840 -0.116 0.000 0.813 401 L CB 0.796 42.782 42.059 -0.122 0.000 1.157 401 L HN 0.423 nan 8.230 nan 0.000 0.436 402 R N 2.185 122.665 120.500 -0.033 0.000 2.387 402 R HA 0.589 4.930 4.340 0.002 0.000 0.314 402 R C 0.564 176.867 176.300 0.005 0.000 0.958 402 R CA 0.474 56.565 56.100 -0.014 0.000 0.846 402 R CB 1.343 31.628 30.300 -0.025 0.000 1.147 402 R HN 0.810 nan 8.270 nan 0.000 0.447 403 G N 3.734 112.538 108.800 0.007 0.000 2.591 403 G HA2 -0.336 3.626 3.960 0.002 0.000 0.298 403 G HA3 -0.336 3.626 3.960 0.002 0.000 0.298 403 G C 0.015 174.929 174.900 0.024 0.000 1.195 403 G CA 0.238 45.347 45.100 0.015 0.000 0.989 403 G HN 0.573 nan 8.290 nan 0.000 0.551 404 K N 1.130 121.549 120.400 0.031 0.000 2.469 404 K HA 0.314 4.636 4.320 0.002 0.000 0.201 404 K C 2.262 178.896 176.600 0.058 0.000 1.028 404 K CA 0.873 57.182 56.287 0.037 0.000 1.170 404 K CB 0.405 32.918 32.500 0.021 0.000 0.874 404 K HN 0.421 nan 8.250 nan 0.000 0.507 405 S N 0.217 115.968 115.700 0.085 0.000 2.419 405 S HA -0.154 4.317 4.470 0.002 0.000 0.235 405 S C 0.945 175.696 174.600 0.251 0.000 1.019 405 S CA 0.857 59.157 58.200 0.167 0.000 0.982 405 S CB -0.016 63.309 63.200 0.209 0.000 0.789 405 S HN 0.471 nan 8.310 nan 0.000 0.490 406 C N 2.121 121.534 119.300 0.188 0.000 3.188 406 C HA 0.587 5.049 4.460 0.002 0.000 0.230 406 C C 0.545 175.591 174.990 0.093 0.000 1.239 406 C CA -0.930 58.209 59.018 0.202 0.000 1.494 406 C CB -0.960 26.925 27.740 0.242 0.000 1.798 406 C HN 0.523 nan 8.230 nan 0.000 0.458 407 N N 1.757 120.433 118.700 -0.040 0.000 2.280 407 N HA 0.161 4.903 4.740 0.002 0.000 0.192 407 N C 0.284 175.424 175.510 -0.616 0.000 1.109 407 N CA 0.643 53.585 53.050 -0.180 0.000 0.855 407 N CB 0.463 38.898 38.487 -0.087 0.000 0.974 407 N HN 0.865 nan 8.380 nan 0.000 0.482 408 S N -1.874 113.425 115.700 -0.668 0.000 2.615 408 S HA 0.261 4.732 4.470 0.002 0.000 0.269 408 S C 0.646 175.014 174.600 -0.386 0.000 1.161 408 S CA -0.764 56.994 58.200 -0.737 0.000 0.817 408 S CB 0.381 63.380 63.200 -0.334 0.000 1.131 408 S HN -0.093 nan 8.310 nan 0.000 0.467 409 I N 1.268 121.732 120.570 -0.176 0.000 2.361 409 I HA -0.064 4.107 4.170 0.002 0.000 0.251 409 I C 1.954 178.065 176.117 -0.011 0.000 1.133 409 I CA 1.439 62.752 61.300 0.021 0.000 1.413 409 I CB -0.215 37.808 38.000 0.038 0.000 1.073 409 I HN 0.603 nan 8.210 nan 0.000 0.424 410 V N 0.444 120.321 119.914 -0.061 0.000 2.427 410 V HA -0.256 3.865 4.120 0.002 0.000 0.248 410 V C 2.069 178.123 176.094 -0.067 0.000 1.051 410 V CA 2.033 64.296 62.300 -0.060 0.000 1.048 410 V CB -0.770 31.010 31.823 -0.073 0.000 0.666 410 V HN 0.408 nan 8.190 nan 0.000 0.456 411 D N -0.795 119.564 120.400 -0.067 0.000 2.144 411 D HA -0.125 4.517 4.640 0.002 0.000 0.200 411 D C 2.175 178.514 176.300 0.066 0.000 0.978 411 D CA 1.343 55.319 54.000 -0.040 0.000 0.833 411 D CB -0.342 40.451 40.800 -0.011 0.000 0.961 411 D HN 0.429 nan 8.370 nan 0.000 0.470 412 C N 0.438 119.808 119.300 0.116 0.000 2.413 412 C HA -0.124 4.337 4.460 0.002 0.000 0.277 412 C C 2.813 177.865 174.990 0.102 0.000 1.228 412 C CA 0.218 59.347 59.018 0.185 0.000 1.731 412 C CB -1.016 26.841 27.740 0.196 0.000 2.042 412 C HN 0.345 nan 8.230 nan 0.000 0.468 413 I N 1.172 121.760 120.570 0.030 0.000 2.208 413 I HA -0.213 3.958 4.170 0.002 0.000 0.245 413 I C 2.475 178.540 176.117 -0.087 0.000 1.097 413 I CA 1.677 62.966 61.300 -0.018 0.000 1.363 413 I CB -0.512 37.469 38.000 -0.031 0.000 1.051 413 I HN 0.275 nan 8.210 nan 0.000 0.413 414 S N -0.434 115.179 115.700 -0.145 0.000 2.400 414 S HA -0.220 4.251 4.470 0.002 0.000 0.232 414 S C 1.567 175.913 174.600 -0.424 0.000 1.025 414 S CA 1.449 59.476 58.200 -0.288 0.000 0.993 414 S CB -0.419 62.554 63.200 -0.378 0.000 0.808 414 S HN 0.500 nan 8.310 nan 0.000 0.478 415 W N 1.330 122.447 121.300 -0.304 0.000 2.494 415 W HA 0.234 4.895 4.660 0.002 0.000 0.286 415 W C 1.881 177.850 176.519 -0.916 0.000 1.218 415 W CA -0.119 56.861 57.345 -0.608 0.000 1.313 415 W CB -0.245 28.876 29.460 -0.565 0.000 1.105 415 W HN 0.182 nan 8.180 nan 0.000 0.561 416 L N 0.260 121.329 121.223 -0.256 0.000 2.083 416 L HA -0.215 4.126 4.340 0.002 0.000 0.209 416 L C 2.131 178.947 176.870 -0.091 0.000 1.083 416 L CA 1.406 56.188 54.840 -0.097 0.000 0.752 416 L CB -0.915 41.165 42.059 0.035 0.000 0.899 416 L HN 0.088 nan 8.230 nan 0.000 0.433 417 E N -0.118 120.002 120.200 -0.134 0.000 2.086 417 E HA -0.240 4.111 4.350 0.002 0.000 0.200 417 E C 2.227 178.759 176.600 -0.114 0.000 1.012 417 E CA 1.744 58.083 56.400 -0.102 0.000 0.812 417 E CB -0.128 29.499 29.700 -0.122 0.000 0.743 417 E HN 0.279 nan 8.360 nan 0.000 0.453 418 V N 0.672 120.454 119.914 -0.219 0.000 2.427 418 V HA -0.215 3.906 4.120 0.002 0.000 0.248 418 V C 1.939 177.914 176.094 -0.199 0.000 1.051 418 V CA 1.429 63.554 62.300 -0.292 0.000 1.048 418 V CB -0.490 31.206 31.823 -0.212 0.000 0.666 418 V HN 0.194 nan 8.190 nan 0.000 0.456 419 F N -0.161 119.758 119.950 -0.052 0.000 2.234 419 F HA -0.110 4.418 4.527 0.003 0.000 0.299 419 F C 2.476 178.266 175.800 -0.016 0.000 1.087 419 F CA 0.621 58.605 58.000 -0.027 0.000 1.340 419 F CB -1.665 37.363 39.000 0.046 0.000 1.031 419 F HN 0.202 nan 8.300 nan 0.000 0.500 420 C N -0.224 119.177 119.300 0.169 0.000 2.467 420 C HA 0.104 4.566 4.460 0.002 0.000 0.279 420 C C 3.080 178.163 174.990 0.155 0.000 1.347 420 C CA 0.534 59.648 59.018 0.160 0.000 1.748 420 C CB -1.470 26.347 27.740 0.129 0.000 1.977 420 C HN 0.476 nan 8.230 nan 0.000 0.501 421 A N 0.963 123.833 122.820 0.083 0.000 1.865 421 A HA -0.257 4.065 4.320 0.002 0.000 0.217 421 A C 2.042 179.753 177.584 0.212 0.000 1.191 421 A CA 2.023 54.158 52.037 0.164 0.000 0.623 421 A CB -0.675 18.448 19.000 0.205 0.000 0.826 421 A HN 0.658 nan 8.150 nan 0.000 0.444 422 E N -0.485 119.734 120.200 0.032 0.000 2.077 422 E HA -0.131 4.220 4.350 0.002 0.000 0.193 422 E C 2.002 178.703 176.600 0.170 0.000 0.989 422 E CA 1.066 57.552 56.400 0.143 0.000 0.800 422 E CB -0.202 29.511 29.700 0.022 0.000 0.746 422 E HN 0.624 nan 8.360 nan 0.000 0.452 423 L N 0.115 121.430 121.223 0.154 0.000 2.056 423 L HA -0.160 4.181 4.340 0.002 0.000 0.207 423 L C 2.509 179.479 176.870 0.167 0.000 1.078 423 L CA 1.167 56.099 54.840 0.154 0.000 0.749 423 L CB -0.466 41.689 42.059 0.160 0.000 0.901 423 L HN 0.196 nan 8.230 nan 0.000 0.433 424 T N -1.174 113.525 114.554 0.242 0.000 2.788 424 T HA -0.159 4.192 4.350 0.002 0.000 0.268 424 T C 2.196 177.036 174.700 0.233 0.000 1.044 424 T CA 1.569 63.855 62.100 0.309 0.000 1.139 424 T CB -0.024 69.070 68.868 0.376 0.000 0.867 424 T HN 0.204 nan 8.240 nan 0.000 0.454 425 S N 0.482 116.324 115.700 0.237 0.000 2.368 425 S HA -0.021 4.450 4.470 0.002 0.000 0.225 425 S C 2.231 176.920 174.600 0.148 0.000 1.030 425 S CA 0.856 59.190 58.200 0.224 0.000 0.999 425 S CB -0.115 63.269 63.200 0.306 0.000 0.844 425 S HN 0.390 nan 8.310 nan 0.000 0.459 426 R N 0.341 120.916 120.500 0.125 0.000 2.092 426 R HA 0.077 4.419 4.340 0.002 0.000 0.231 426 R C 2.189 178.500 176.300 0.018 0.000 1.119 426 R CA 0.986 57.127 56.100 0.068 0.000 0.970 426 R CB -0.437 29.906 30.300 0.072 0.000 0.864 426 R HN 0.415 nan 8.270 nan 0.000 0.440 427 I N 0.662 121.243 120.570 0.019 0.000 2.226 427 I HA -0.286 3.885 4.170 0.002 0.000 0.245 427 I C 2.382 178.490 176.117 -0.016 0.000 1.100 427 I CA 1.258 62.536 61.300 -0.037 0.000 1.374 427 I CB -0.088 37.825 38.000 -0.146 0.000 1.057 427 I HN 0.127 nan 8.210 nan 0.000 0.413 428 Q N 0.520 120.345 119.800 0.042 0.000 2.084 428 Q HA -0.263 4.079 4.340 0.002 0.000 0.202 428 Q C 1.715 177.723 176.000 0.014 0.000 0.978 428 Q CA 1.946 57.783 55.803 0.057 0.000 0.844 428 Q CB -0.141 28.661 28.738 0.106 0.000 0.898 428 Q HN 0.398 nan 8.270 nan 0.000 0.426 429 D N -0.960 119.441 120.400 0.002 0.000 2.117 429 D HA -0.123 4.519 4.640 0.002 0.000 0.197 429 D C 1.538 177.758 176.300 -0.134 0.000 0.987 429 D CA 0.904 54.884 54.000 -0.034 0.000 0.829 429 D CB 0.032 40.825 40.800 -0.013 0.000 0.961 429 D HN 0.231 nan 8.370 nan 0.000 0.460 430 L N 0.229 121.333 121.223 -0.198 0.000 2.093 430 L HA -0.086 4.255 4.340 0.002 0.000 0.208 430 L C 2.375 178.988 176.870 -0.428 0.000 1.085 430 L CA 1.030 55.596 54.840 -0.457 0.000 0.755 430 L CB -0.500 41.313 42.059 -0.410 0.000 0.904 430 L HN 0.138 nan 8.230 nan 0.000 0.435 431 E N -0.153 119.959 120.200 -0.147 0.000 2.130 431 E HA -0.265 4.086 4.350 0.002 0.000 0.196 431 E C 2.244 178.822 176.600 -0.036 0.000 0.998 431 E CA 1.188 57.571 56.400 -0.028 0.000 0.806 431 E CB -0.010 29.707 29.700 0.029 0.000 0.738 431 E HN 0.569 nan 8.360 nan 0.000 0.459 432 Q N 0.135 119.897 119.800 -0.064 0.000 2.123 432 Q HA -0.167 4.174 4.340 0.002 0.000 0.199 432 Q C 2.093 178.054 176.000 -0.065 0.000 0.966 432 Q CA 0.942 56.724 55.803 -0.036 0.000 0.845 432 Q CB -0.056 28.672 28.738 -0.016 0.000 0.907 432 Q HN 0.319 nan 8.270 nan 0.000 0.439 433 E N 0.374 120.467 120.200 -0.178 0.000 2.077 433 E HA -0.178 4.173 4.350 0.002 0.000 0.193 433 E C 1.315 177.869 176.600 -0.076 0.000 0.989 433 E CA 1.092 57.374 56.400 -0.197 0.000 0.800 433 E CB -0.004 29.466 29.700 -0.383 0.000 0.746 433 E HN 0.475 nan 8.360 nan 0.000 0.452 434 Y N -0.705 119.595 120.300 -0.000 0.000 2.517 434 Y HA 0.110 4.663 4.550 0.004 0.000 0.281 434 Y C 0.949 176.853 175.900 0.005 0.000 1.125 434 Y CA -0.090 58.008 58.100 -0.003 0.000 1.283 434 Y CB 0.296 38.748 38.460 -0.014 0.000 1.042 434 Y HN 0.035 nan 8.280 nan 0.000 0.547 435 N N 1.360 120.140 118.700 0.133 0.000 2.727 435 N HA -0.224 4.517 4.740 0.002 0.000 0.249 435 N C -1.332 174.238 175.510 0.101 0.000 1.048 435 N CA 0.821 53.926 53.050 0.091 0.000 0.714 435 N CB -0.937 37.592 38.487 0.070 0.000 0.959 435 N HN 0.400 nan 8.380 nan 0.000 0.544 436 K N -0.106 120.375 120.400 0.136 0.000 2.523 436 K HA 0.381 4.702 4.320 0.002 0.000 0.257 436 K C -0.278 176.394 176.600 0.121 0.000 0.932 436 K CA -0.956 55.400 56.287 0.115 0.000 0.812 436 K CB 1.426 33.988 32.500 0.104 0.000 1.326 436 K HN -0.067 nan 8.250 nan 0.000 0.433 437 I N 2.499 123.120 120.570 0.085 0.000 2.648 437 I HA 0.074 4.246 4.170 0.002 0.000 0.284 437 I C 0.092 176.263 176.117 0.090 0.000 1.153 437 I CA -0.125 61.224 61.300 0.081 0.000 1.426 437 I CB 0.674 38.710 38.000 0.061 0.000 1.381 437 I HN 0.258 nan 8.210 nan 0.000 0.571 438 V N 7.214 127.182 119.914 0.091 0.000 2.444 438 V HA 0.460 4.581 4.120 0.002 0.000 0.294 438 V C 0.030 176.161 176.094 0.061 0.000 1.022 438 V CA -0.548 61.818 62.300 0.109 0.000 0.850 438 V CB 2.058 33.952 31.823 0.118 0.000 0.992 438 V HN 0.374 nan 8.190 nan 0.000 0.426 439 I N 6.516 127.138 120.570 0.086 0.000 2.447 439 I HA 0.465 4.636 4.170 0.002 0.000 0.287 439 I C -2.744 173.367 176.117 -0.010 0.000 1.023 439 I CA -2.287 58.995 61.300 -0.030 0.000 1.083 439 I CB 2.402 40.324 38.000 -0.131 0.000 1.245 439 I HN 0.354 nan 8.210 nan 0.000 0.434 440 P HA 0.384 nan 4.420 nan 0.000 0.286 440 P C 0.023 177.322 177.300 -0.003 0.000 1.269 440 P CA -0.478 62.406 63.100 -0.361 0.000 0.787 440 P CB 1.721 33.175 31.700 -0.409 0.000 0.920 441 R N 0.992 121.451 120.500 -0.068 0.000 2.175 441 R HA 0.166 4.508 4.340 0.002 0.000 0.202 441 R C 0.479 176.804 176.300 0.041 0.000 1.018 441 R CA 0.883 57.029 56.100 0.077 0.000 1.029 441 R CB -0.347 29.985 30.300 0.053 0.000 0.959 441 R HN 0.441 nan 8.270 nan 0.000 0.480 442 T N 0.866 115.402 114.554 -0.030 0.000 2.823 442 T HA 0.453 4.805 4.350 0.002 0.000 0.279 442 T C -0.818 173.878 174.700 -0.007 0.000 0.998 442 T CA -0.466 61.637 62.100 0.005 0.000 0.994 442 T CB 2.651 71.525 68.868 0.011 0.000 0.960 442 T HN -0.158 nan 8.240 nan 0.000 0.448 443 V N 1.955 121.899 119.914 0.051 0.000 2.823 443 V HA 0.859 4.980 4.120 0.002 0.000 0.312 443 V C -0.941 175.260 176.094 0.177 0.000 1.072 443 V CA -0.433 61.900 62.300 0.056 0.000 0.937 443 V CB 2.309 34.123 31.823 -0.016 0.000 1.013 443 V HN 0.877 nan 8.190 nan 0.000 0.430 444 S N 6.518 122.311 115.700 0.155 0.000 2.594 444 S HA 0.699 5.170 4.470 0.002 0.000 0.296 444 S C -1.128 173.588 174.600 0.193 0.000 1.124 444 S CA -0.715 57.609 58.200 0.207 0.000 1.011 444 S CB 1.037 64.309 63.200 0.119 0.000 1.016 444 S HN 0.639 nan 8.310 nan 0.000 0.485 445 I N 3.604 124.340 120.570 0.277 0.000 2.377 445 I HA 0.453 4.624 4.170 0.002 0.000 0.293 445 I C 0.210 176.420 176.117 0.154 0.000 0.987 445 I CA -0.368 61.062 61.300 0.218 0.000 1.185 445 I CB 1.512 39.685 38.000 0.289 0.000 1.341 445 I HN 0.611 nan 8.210 nan 0.000 0.455 446 S N 7.234 122.999 115.700 0.108 0.000 2.521 446 S HA 0.850 5.321 4.470 0.002 0.000 0.295 446 S C -0.899 173.745 174.600 0.073 0.000 1.098 446 S CA -0.530 57.718 58.200 0.080 0.000 0.999 446 S CB 1.251 64.475 63.200 0.041 0.000 1.034 446 S HN 0.436 nan 8.310 nan 0.000 0.483 447 L N 1.646 122.913 121.223 0.073 0.000 2.359 447 L HA 0.791 5.132 4.340 0.002 0.000 0.256 447 L C -0.941 175.930 176.870 0.002 0.000 1.026 447 L CA -0.812 54.047 54.840 0.031 0.000 0.828 447 L CB 1.552 43.623 42.059 0.019 0.000 1.406 447 L HN 0.557 nan 8.230 nan 0.000 0.413 448 K N 0.377 120.746 120.400 -0.051 0.000 2.426 448 K HA 0.599 4.920 4.320 0.002 0.000 0.254 448 K C -0.525 175.961 176.600 -0.191 0.000 0.936 448 K CA -0.427 55.816 56.287 -0.073 0.000 0.801 448 K CB 1.783 34.270 32.500 -0.022 0.000 1.139 448 K HN 1.008 nan 8.250 nan 0.000 0.424 449 T N -0.650 113.760 114.554 -0.239 0.000 2.754 449 T HA 0.094 4.445 4.350 0.002 0.000 0.286 449 T C 1.351 175.824 174.700 -0.377 0.000 0.997 449 T CA -0.408 61.468 62.100 -0.373 0.000 0.982 449 T CB 1.003 69.665 68.868 -0.344 0.000 1.027 449 T HN 0.666 nan 8.240 nan 0.000 0.529 450 K N 0.294 120.502 120.400 -0.320 0.000 2.127 450 K HA -0.178 4.143 4.320 0.002 0.000 0.208 450 K C 2.004 178.353 176.600 -0.419 0.000 1.047 450 K CA 1.974 58.074 56.287 -0.312 0.000 0.927 450 K CB -0.622 31.797 32.500 -0.134 0.000 0.716 450 K HN 0.769 nan 8.250 nan 0.000 0.450 451 S N -1.038 114.517 115.700 -0.243 0.000 2.671 451 S HA 0.004 4.475 4.470 0.002 0.000 0.220 451 S C -0.049 174.571 174.600 0.034 0.000 0.951 451 S CA -0.140 58.014 58.200 -0.075 0.000 0.932 451 S CB -0.497 62.708 63.200 0.009 0.000 0.777 451 S HN 0.440 nan 8.310 nan 0.000 0.508 452 Y N -0.239 120.037 120.300 -0.040 0.000 4.409 452 Y HA -0.242 4.309 4.550 0.002 0.000 0.228 452 Y C 0.409 176.272 175.900 -0.061 0.000 1.108 452 Y CA 0.694 58.766 58.100 -0.047 0.000 1.955 452 Y CB -2.418 36.019 38.460 -0.038 0.000 1.615 452 Y HN 0.605 nan 8.280 nan 0.000 0.665 453 E N 0.733 120.936 120.200 0.005 0.000 2.259 453 E HA 0.449 4.801 4.350 0.002 0.000 0.281 453 E C -0.384 176.148 176.600 -0.114 0.000 1.037 453 E CA -0.397 55.961 56.400 -0.069 0.000 0.854 453 E CB 0.845 30.500 29.700 -0.076 0.000 1.051 453 E HN 0.132 nan 8.360 nan 0.000 0.409 454 V N 5.713 125.525 119.914 -0.170 0.000 2.498 454 V HA 0.191 4.312 4.120 0.002 0.000 0.279 454 V C -0.944 174.998 176.094 -0.253 0.000 1.048 454 V CA 0.060 62.285 62.300 -0.125 0.000 0.967 454 V CB 0.404 32.180 31.823 -0.079 0.000 0.988 454 V HN 0.620 nan 8.190 nan 0.000 0.473 455 Y N 4.858 125.132 120.300 -0.044 0.000 2.442 455 Y HA 0.698 5.249 4.550 0.002 0.000 0.344 455 Y C 0.157 176.055 175.900 -0.003 0.000 0.976 455 Y CA -0.692 57.398 58.100 -0.016 0.000 1.040 455 Y CB 1.908 40.371 38.460 0.006 0.000 1.228 455 Y HN 0.478 nan 8.280 nan 0.000 0.451 456 R N 2.835 123.420 120.500 0.142 0.000 2.604 456 R HA 0.555 4.897 4.340 0.002 0.000 0.281 456 R C -1.893 174.423 176.300 0.026 0.000 1.020 456 R CA -0.952 55.192 56.100 0.074 0.000 0.899 456 R CB 1.787 32.105 30.300 0.030 0.000 1.205 456 R HN 0.742 nan 8.270 nan 0.000 0.450 457 K N 1.969 122.367 120.400 -0.004 0.000 2.565 457 K HA 0.293 4.614 4.320 0.002 0.000 0.249 457 K C -1.748 174.751 176.600 -0.169 0.000 0.958 457 K CA -0.400 55.771 56.287 -0.194 0.000 0.806 457 K CB 2.162 34.404 32.500 -0.429 0.000 1.194 457 K HN 0.485 nan 8.250 nan 0.000 0.434 458 S N 2.110 117.712 115.700 -0.164 0.000 2.537 458 S HA 0.931 5.403 4.470 0.002 0.000 0.301 458 S C -0.705 173.903 174.600 0.013 0.000 1.092 458 S CA -0.151 58.067 58.200 0.029 0.000 1.048 458 S CB 1.504 64.723 63.200 0.031 0.000 1.053 458 S HN 0.856 nan 8.310 nan 0.000 0.501 459 G N 2.831 111.808 108.800 0.294 0.000 2.523 459 G HA2 0.531 4.492 3.960 0.002 0.000 0.291 459 G HA3 0.531 4.492 3.960 0.002 0.000 0.291 459 G C -3.490 171.558 174.900 0.247 0.000 1.450 459 G CA -0.872 44.407 45.100 0.298 0.000 0.790 459 G HN 0.548 nan 8.290 nan 0.000 0.496 460 P HA 0.451 nan 4.420 nan 0.000 0.274 460 P C -0.522 176.795 177.300 0.029 0.000 1.231 460 P CA -0.273 62.878 63.100 0.085 0.000 0.790 460 P CB 1.752 33.495 31.700 0.070 0.000 0.951 461 V N 1.511 121.418 119.914 -0.012 0.000 2.417 461 V HA 0.591 4.712 4.120 0.002 0.000 0.291 461 V C 0.324 176.306 176.094 -0.187 0.000 1.024 461 V CA -0.729 61.473 62.300 -0.162 0.000 0.861 461 V CB 1.247 32.946 31.823 -0.208 0.000 0.985 461 V HN 0.751 nan 8.190 nan 0.000 0.436 462 A N 4.731 127.390 122.820 -0.269 0.000 2.303 462 A HA 0.848 5.169 4.320 0.002 0.000 0.320 462 A C -1.357 176.069 177.584 -0.264 0.000 1.192 462 A CA -0.405 51.551 52.037 -0.134 0.000 0.821 462 A CB 0.586 19.559 19.000 -0.045 0.000 1.188 462 A HN 0.712 nan 8.150 nan 0.000 0.492 463 Y N 1.139 121.454 120.300 0.026 0.000 2.341 463 Y HA 0.350 4.901 4.550 0.002 0.000 0.337 463 Y C 0.684 176.593 175.900 0.015 0.000 1.014 463 Y CA -0.680 57.430 58.100 0.018 0.000 1.111 463 Y CB 1.815 40.297 38.460 0.036 0.000 1.194 463 Y HN 0.582 nan 8.280 nan 0.000 0.462 464 K N 3.179 123.656 120.400 0.129 0.000 2.480 464 K HA 0.457 4.778 4.320 0.002 0.000 0.241 464 K C 0.033 176.684 176.600 0.085 0.000 1.261 464 K CA -0.116 56.219 56.287 0.080 0.000 1.193 464 K CB -0.437 32.089 32.500 0.043 0.000 1.598 464 K HN 0.952 nan 8.250 nan 0.000 0.278 465 G N 0.048 108.910 108.800 0.102 0.000 2.361 465 G HA2 -0.068 3.893 3.960 0.002 0.000 0.305 465 G HA3 -0.068 3.893 3.960 0.002 0.000 0.305 465 G C 0.222 175.167 174.900 0.074 0.000 1.367 465 G CA -1.060 44.084 45.100 0.073 0.000 0.951 465 G HN 0.208 nan 8.290 nan 0.000 0.615 466 I N 0.059 120.655 120.570 0.044 0.000 2.252 466 I HA -0.028 4.143 4.170 0.002 0.000 0.245 466 I C 1.437 177.548 176.117 -0.009 0.000 1.102 466 I CA 0.588 61.902 61.300 0.023 0.000 1.385 466 I CB -0.129 37.884 38.000 0.023 0.000 1.064 466 I HN 0.379 nan 8.210 nan 0.000 0.414 467 N N 0.957 119.661 118.700 0.006 0.000 2.503 467 N HA 0.028 4.770 4.740 0.002 0.000 0.267 467 N C -0.547 174.946 175.510 -0.027 0.000 1.214 467 N CA -0.325 52.730 53.050 0.008 0.000 0.959 467 N CB 0.515 39.026 38.487 0.040 0.000 1.142 467 N HN -0.040 nan 8.380 nan 0.000 0.455 468 F N 1.781 121.629 119.950 -0.170 0.000 2.563 468 F HA 0.164 4.693 4.527 0.002 0.000 0.363 468 F C 0.095 175.947 175.800 0.085 0.000 1.123 468 F CA -0.034 57.847 58.000 -0.198 0.000 1.307 468 F CB 0.566 39.495 39.000 -0.118 0.000 1.115 468 F HN 0.371 nan 8.300 nan 0.000 0.592 469 Q N 3.723 123.110 119.800 -0.689 0.000 2.321 469 Q HA 0.253 4.595 4.340 0.002 0.000 0.270 469 Q C 0.544 176.032 176.000 -0.854 0.000 1.032 469 Q CA -0.278 55.177 55.803 -0.580 0.000 0.784 469 Q CB 2.033 30.706 28.738 -0.109 0.000 1.264 469 Q HN 0.819 nan 8.270 nan 0.000 0.448 470 S N 2.626 117.970 115.700 -0.594 0.000 2.368 470 S HA -0.192 4.279 4.470 0.002 0.000 0.225 470 S C 1.451 176.013 174.600 -0.063 0.000 1.030 470 S CA 1.482 59.554 58.200 -0.212 0.000 0.999 470 S CB -0.193 63.025 63.200 0.029 0.000 0.844 470 S HN 0.816 nan 8.310 nan 0.000 0.459 471 H N 0.136 119.133 119.070 -0.121 0.000 2.387 471 H HA -0.041 4.517 4.556 0.002 0.000 0.299 471 H C 1.927 177.195 175.328 -0.099 0.000 1.090 471 H CA 1.767 57.769 56.048 -0.078 0.000 1.332 471 H CB 0.040 29.764 29.762 -0.064 0.000 1.386 471 H HN 0.352 nan 8.280 nan 0.000 0.516 472 E N 0.474 120.637 120.200 -0.062 0.000 2.204 472 E HA -0.094 4.257 4.350 0.002 0.000 0.194 472 E C 2.149 178.615 176.600 -0.223 0.000 0.989 472 E CA 0.225 56.532 56.400 -0.155 0.000 0.824 472 E CB -0.217 29.379 29.700 -0.174 0.000 0.756 472 E HN 0.308 nan 8.360 nan 0.000 0.477 473 L N -0.028 121.111 121.223 -0.140 0.000 2.072 473 L HA -0.022 4.319 4.340 0.002 0.000 0.205 473 L C 2.024 178.833 176.870 -0.102 0.000 1.079 473 L CA 1.283 56.091 54.840 -0.053 0.000 0.752 473 L CB -0.404 41.768 42.059 0.188 0.000 0.906 473 L HN 0.196 nan 8.230 nan 0.000 0.436 474 L N -0.165 120.989 121.223 -0.115 0.000 1.990 474 L HA -0.316 4.025 4.340 0.002 0.000 0.213 474 L C 2.713 179.465 176.870 -0.196 0.000 1.072 474 L CA 2.242 56.995 54.840 -0.146 0.000 0.755 474 L CB -0.395 41.538 42.059 -0.210 0.000 0.889 474 L HN 0.434 nan 8.230 nan 0.000 0.432 475 K N -0.607 119.644 120.400 -0.250 0.000 2.044 475 K HA -0.192 4.129 4.320 0.002 0.000 0.210 475 K C 1.710 178.185 176.600 -0.208 0.000 1.049 475 K CA 2.217 58.374 56.287 -0.216 0.000 0.927 475 K CB -0.355 32.033 32.500 -0.186 0.000 0.713 475 K HN 0.193 nan 8.250 nan 0.000 0.443 476 V N 1.220 120.969 119.914 -0.274 0.000 2.358 476 V HA -0.126 3.995 4.120 0.002 0.000 0.246 476 V C 2.547 178.302 176.094 -0.564 0.000 1.047 476 V CA 1.979 64.016 62.300 -0.438 0.000 1.035 476 V CB -1.044 30.463 31.823 -0.526 0.000 0.658 476 V HN 0.689 nan 8.190 nan 0.000 0.452 477 G N 0.222 108.804 108.800 -0.364 0.000 2.476 477 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 477 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 477 G C 1.569 176.414 174.900 -0.092 0.000 1.164 477 G CA 1.255 46.232 45.100 -0.205 0.000 0.768 477 G HN 0.478 nan 8.290 nan 0.000 0.560 478 I N 0.114 120.632 120.570 -0.088 0.000 2.286 478 I HA -0.141 4.030 4.170 0.002 0.000 0.248 478 I C 2.833 178.955 176.117 0.009 0.000 1.115 478 I CA 1.050 62.332 61.300 -0.029 0.000 1.392 478 I CB -0.228 37.739 38.000 -0.055 0.000 1.065 478 I HN 0.102 nan 8.210 nan 0.000 0.418 479 K N 1.085 121.471 120.400 -0.024 0.000 2.026 479 K HA -0.173 4.148 4.320 0.002 0.000 0.208 479 K C 2.141 178.894 176.600 0.255 0.000 1.048 479 K CA 1.753 58.085 56.287 0.076 0.000 0.929 479 K CB -0.207 32.325 32.500 0.053 0.000 0.713 479 K HN 0.122 nan 8.250 nan 0.000 0.439 480 F N 0.702 120.664 119.950 0.019 0.000 2.113 480 F HA -0.120 4.408 4.527 0.002 0.000 0.297 480 F C 2.544 178.371 175.800 0.046 0.000 1.103 480 F CA 0.359 58.379 58.000 0.033 0.000 1.248 480 F CB -1.325 37.700 39.000 0.042 0.000 0.999 480 F HN -0.196 nan 8.300 nan 0.000 0.475 481 V N -0.584 119.484 119.914 0.257 0.000 2.867 481 V HA -0.238 3.883 4.120 0.002 0.000 0.260 481 V C 1.962 178.136 176.094 0.132 0.000 1.099 481 V CA 2.234 64.647 62.300 0.188 0.000 1.122 481 V CB -0.598 31.327 31.823 0.169 0.000 0.708 481 V HN 0.400 nan 8.190 nan 0.000 0.490 482 T N -1.318 113.302 114.554 0.110 0.000 3.021 482 T HA -0.054 4.297 4.350 0.002 0.000 0.245 482 T C 1.650 176.367 174.700 0.028 0.000 1.028 482 T CA 0.858 62.991 62.100 0.055 0.000 1.139 482 T CB -0.190 68.707 68.868 0.047 0.000 0.884 482 T HN 0.520 nan 8.240 nan 0.000 0.457 483 D N 1.743 122.182 120.400 0.064 0.000 2.116 483 D HA -0.097 4.544 4.640 0.002 0.000 0.193 483 D C 1.987 178.276 176.300 -0.018 0.000 0.998 483 D CA 1.216 55.231 54.000 0.025 0.000 0.836 483 D CB -0.325 40.496 40.800 0.034 0.000 0.951 483 D HN 0.308 nan 8.370 nan 0.000 0.449 484 L N 0.379 121.605 121.223 0.005 0.000 2.141 484 L HA -0.111 4.230 4.340 0.002 0.000 0.209 484 L C 2.368 179.112 176.870 -0.209 0.000 1.094 484 L CA 1.283 56.099 54.840 -0.039 0.000 0.763 484 L CB -0.545 41.554 42.059 0.067 0.000 0.908 484 L HN 0.158 nan 8.230 nan 0.000 0.437 485 D N 1.226 121.498 120.400 -0.214 0.000 2.178 485 D HA -0.195 4.446 4.640 0.002 0.000 0.201 485 D C 2.084 178.084 176.300 -0.501 0.000 0.980 485 D CA 1.541 55.234 54.000 -0.511 0.000 0.842 485 D CB 0.216 40.893 40.800 -0.205 0.000 0.948 485 D HN 0.560 nan 8.370 nan 0.000 0.472 486 I N -2.025 118.387 120.570 -0.263 0.000 2.852 486 I HA 0.038 4.210 4.170 0.002 0.000 0.264 486 I C 2.394 178.408 176.117 -0.171 0.000 1.179 486 I CA 0.210 61.397 61.300 -0.189 0.000 1.480 486 I CB -0.179 37.762 38.000 -0.098 0.000 1.111 486 I HN -0.219 nan 8.210 nan 0.000 0.441 487 K N 1.807 122.106 120.400 -0.168 0.000 2.097 487 K HA -0.026 4.296 4.320 0.002 0.000 0.206 487 K C 1.607 178.170 176.600 -0.061 0.000 1.049 487 K CA 1.515 57.758 56.287 -0.074 0.000 0.933 487 K CB -0.207 32.289 32.500 -0.006 0.000 0.717 487 K HN 0.518 nan 8.250 nan 0.000 0.442 488 G N 0.079 108.734 108.800 -0.241 0.000 4.098 488 G HA2 0.003 3.965 3.960 0.002 0.000 0.300 488 G HA3 0.003 3.965 3.960 0.002 0.000 0.300 488 G C 0.622 175.390 174.900 -0.219 0.000 1.187 488 G CA -0.349 44.683 45.100 -0.114 0.000 0.964 488 G HN 0.058 nan 8.290 nan 0.000 0.559 489 K N 1.248 121.513 120.400 -0.226 0.000 2.032 489 K HA -0.063 4.258 4.320 0.002 0.000 0.209 489 K C 1.999 178.545 176.600 -0.091 0.000 1.048 489 K CA 1.515 57.683 56.287 -0.198 0.000 0.927 489 K CB -0.127 32.291 32.500 -0.138 0.000 0.712 489 K HN 0.227 nan 8.250 nan 0.000 0.441 490 N N 0.594 119.269 118.700 -0.041 0.000 2.250 490 N HA -0.054 4.688 4.740 0.002 0.000 0.181 490 N C 0.108 175.629 175.510 0.020 0.000 1.017 490 N CA 0.647 53.694 53.050 -0.006 0.000 0.866 490 N CB -0.030 38.459 38.487 0.003 0.000 0.985 490 N HN 0.233 nan 8.380 nan 0.000 0.429 491 K N 0.731 121.157 120.400 0.043 0.000 2.187 491 K HA 0.148 4.470 4.320 0.002 0.000 0.247 491 K C 0.217 176.868 176.600 0.085 0.000 1.019 491 K CA 0.022 56.357 56.287 0.080 0.000 0.893 491 K CB 0.400 32.985 32.500 0.142 0.000 1.025 491 K HN -0.156 nan 8.250 nan 0.000 0.500 492 S N 0.987 116.737 115.700 0.083 0.000 2.448 492 S HA 0.088 4.559 4.470 0.002 0.000 0.279 492 S C -0.392 174.247 174.600 0.065 0.000 1.195 492 S CA -0.266 57.973 58.200 0.065 0.000 1.051 492 S CB 0.060 63.282 63.200 0.037 0.000 0.948 492 S HN 0.511 nan 8.310 nan 0.000 0.493 493 Y N 3.135 123.347 120.300 -0.147 0.000 2.678 493 Y HA 0.361 4.912 4.550 0.002 0.000 0.274 493 Y C -0.342 175.336 175.900 -0.370 0.000 1.114 493 Y CA 0.101 58.002 58.100 -0.331 0.000 1.274 493 Y CB 0.360 38.474 38.460 -0.577 0.000 1.438 493 Y HN 0.633 nan 8.280 nan 0.000 0.493 494 Y N 2.027 122.416 120.300 0.148 0.000 2.420 494 Y HA 0.428 4.979 4.550 0.002 0.000 0.334 494 Y C -2.088 173.819 175.900 0.011 0.000 1.094 494 Y CA -2.892 55.248 58.100 0.067 0.000 1.126 494 Y CB 0.706 39.226 38.460 0.100 0.000 1.217 494 Y HN -0.057 nan 8.280 nan 0.000 0.462 495 P HA 0.201 nan 4.420 nan 0.000 0.276 495 P C -0.691 176.658 177.300 0.081 0.000 1.252 495 P CA -0.375 62.848 63.100 0.205 0.000 0.802 495 P CB 1.079 32.837 31.700 0.097 0.000 1.035 496 L N 0.708 122.003 121.223 0.120 0.000 2.453 496 L HA 0.198 4.540 4.340 0.002 0.000 0.261 496 L C 1.454 178.277 176.870 -0.078 0.000 1.179 496 L CA 0.089 54.904 54.840 -0.042 0.000 0.813 496 L CB 0.173 42.241 42.059 0.015 0.000 1.110 496 L HN 0.428 nan 8.230 nan 0.000 0.466 497 T N -1.288 113.187 114.554 -0.133 0.000 2.990 497 T HA 0.189 4.540 4.350 0.002 0.000 0.249 497 T C 0.342 175.000 174.700 -0.069 0.000 1.039 497 T CA 0.117 62.154 62.100 -0.104 0.000 1.036 497 T CB 0.360 69.145 68.868 -0.137 0.000 0.994 497 T HN 0.376 nan 8.240 nan 0.000 0.489 498 K N 0.675 121.034 120.400 -0.069 0.000 2.525 498 K HA 0.652 4.973 4.320 0.002 0.000 0.254 498 K C -2.217 174.364 176.600 -0.032 0.000 0.934 498 K CA -0.804 55.450 56.287 -0.054 0.000 0.802 498 K CB 2.728 35.210 32.500 -0.030 0.000 1.295 498 K HN -0.068 nan 8.250 nan 0.000 0.433 499 L N 1.725 122.940 121.223 -0.013 0.000 2.455 499 L HA 0.591 4.933 4.340 0.002 0.000 0.264 499 L C -1.448 175.460 176.870 0.063 0.000 0.968 499 L CA -0.010 54.887 54.840 0.094 0.000 0.827 499 L CB 2.093 44.259 42.059 0.178 0.000 1.317 499 L HN 0.766 nan 8.230 nan 0.000 0.407 500 S N 4.267 119.975 115.700 0.013 0.000 2.556 500 S HA 0.784 5.255 4.470 0.002 0.000 0.271 500 S C -0.953 173.586 174.600 -0.101 0.000 1.135 500 S CA -0.808 57.239 58.200 -0.255 0.000 0.858 500 S CB 1.630 64.716 63.200 -0.190 0.000 1.114 500 S HN 0.783 nan 8.310 nan 0.000 0.468 501 M N 2.084 121.551 119.600 -0.221 0.000 2.321 501 M HA 0.583 5.065 4.480 0.002 0.000 0.315 501 M C -1.611 174.665 176.300 -0.039 0.000 1.052 501 M CA -0.019 55.274 55.300 -0.011 0.000 0.936 501 M CB 2.056 34.726 32.600 0.117 0.000 1.639 501 M HN 0.879 nan 8.290 nan 0.000 0.433 502 T N 6.112 120.678 114.554 0.020 0.000 2.879 502 T HA 0.573 4.924 4.350 0.002 0.000 0.290 502 T C -0.683 174.044 174.700 0.045 0.000 0.993 502 T CA -0.613 61.505 62.100 0.030 0.000 0.975 502 T CB 0.986 69.872 68.868 0.030 0.000 0.981 502 T HN 0.670 nan 8.240 nan 0.000 0.439 503 I N 1.136 121.737 120.570 0.050 0.000 2.493 503 I HA 0.897 5.068 4.170 0.002 0.000 0.298 503 I C -0.029 176.036 176.117 -0.087 0.000 0.998 503 I CA -0.669 60.614 61.300 -0.029 0.000 1.137 503 I CB 2.112 40.082 38.000 -0.049 0.000 1.310 503 I HN 0.680 nan 8.210 nan 0.000 0.445 504 T N 0.443 114.849 114.554 -0.246 0.000 2.618 504 T HA 0.426 4.777 4.350 0.002 0.000 0.286 504 T C 0.017 174.490 174.700 -0.379 0.000 1.027 504 T CA -0.843 61.133 62.100 -0.207 0.000 1.063 504 T CB 0.758 69.624 68.868 -0.002 0.000 1.440 504 T HN 0.676 nan 8.240 nan 0.000 0.505 505 N N 0.232 118.868 118.700 -0.107 0.000 2.714 505 N HA -0.128 4.614 4.740 0.002 0.000 0.253 505 N C -1.211 174.240 175.510 -0.098 0.000 1.024 505 N CA 0.268 53.285 53.050 -0.055 0.000 0.726 505 N CB -1.587 36.878 38.487 -0.037 0.000 0.908 505 N HN 0.572 nan 8.380 nan 0.000 0.542 506 F N 0.428 120.397 119.950 0.032 0.000 2.456 506 F HA 0.175 4.702 4.527 0.001 0.000 0.358 506 F C 1.120 176.923 175.800 0.006 0.000 1.095 506 F CA -0.218 57.792 58.000 0.018 0.000 1.216 506 F CB 0.612 39.619 39.000 0.011 0.000 1.125 506 F HN -0.064 nan 8.300 nan 0.000 0.549 507 D N 4.114 124.616 120.400 0.171 0.000 2.392 507 D HA 0.306 4.947 4.640 0.002 0.000 0.228 507 D C -0.048 176.304 176.300 0.087 0.000 1.074 507 D CA -0.075 53.982 54.000 0.096 0.000 0.838 507 D CB 1.217 42.050 40.800 0.055 0.000 1.067 507 D HN 0.291 nan 8.370 nan 0.000 0.511 508 I N 4.806 125.403 120.570 0.045 0.000 2.291 508 I HA 0.231 4.402 4.170 0.002 0.000 0.292 508 I C 0.457 176.576 176.117 0.003 0.000 1.064 508 I CA -0.440 60.864 61.300 0.006 0.000 1.269 508 I CB 0.137 38.077 38.000 -0.100 0.000 1.418 508 I HN 0.229 nan 8.210 nan 0.000 0.485 509 I N 2.193 122.777 120.570 0.023 0.000 2.750 509 I HA 0.963 5.134 4.170 0.002 0.000 0.308 509 I C -0.383 175.748 176.117 0.024 0.000 1.016 509 I CA -0.324 60.988 61.300 0.019 0.000 1.098 509 I CB 2.048 40.061 38.000 0.022 0.000 1.279 509 I HN 0.515 nan 8.210 nan 0.000 0.454 510 D N 0.000 120.412 120.400 0.020 0.000 6.856 510 D HA 0.000 4.641 4.640 0.002 0.000 0.175 510 D CA 0.000 nan 54.000 nan 0.000 0.868 510 D CB 0.000 nan 40.800 nan 0.000 0.688 510 D HN 0.000 nan 8.370 nan 0.000 0.683