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 3pqu_1_A DATA FIRST_RESID 27 DATA SEQUENCE SYQDEETKKK TKEELDKLME PTLGVEAKIP RRNRALFDKE GNRKATPDTT DATA SEQUENCE DELSEAQIMA IWNENIDEIP HLKELNDKTT SGLIYHSHDG KQEDKKRNLQ DATA SEQUENCE YVRSGYVFDE SYSEIVKNKN GVPYIFKNGI DGYIYYLGTS PSKELPKGNK DATA SEQUENCE VTYKGTWDFT SDVKTSYELS GFSDAGNGKN VAATSISDNV NRDHKVGEKL DATA SEQUENCE GDNEVKGVAH SSEFAVDFDN KKLTGSLYRN GYINRNKAQE VTKRYSIEAD DATA SEQUENCE ITGNRFRGKA KAEKAGDPIF TDSNYLEGGF YGPKAEEMAG KFFTNNKSLF DATA SEQUENCE AVFAAKSENG ETTTERIIDA TKIDLTQFNA KELNNFGDAS VLIIDGQKID DATA SEQUENCE LAGVNFKNSK TVEINGKTMV AVACCSNLEY MKFGQLWQKE GKQQVKDNSL DATA SEQUENCE FLQGERTATD KMPAGGNYKY VGTWDALVSK GTNWIAEADN NRESGYRTEF DATA SEQUENCE DVNFSDKKVN GKLFDKGGVN PVFTVDATIN GNGFIGSAKT SDSGFALDXX DATA SEQUENCE XSQHGNAVFS DIKVNGGFYG PTAGELGGQF HHKSDNGSVG AVFGAKRQIE 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.435 174.600 -0.275 0.000 1.055 27 S CA 0.000 58.107 58.200 -0.155 0.000 1.107 27 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 28 Y N 1.419 121.730 120.300 0.018 0.000 2.534 28 Y HA 0.814 5.368 4.550 0.006 0.000 0.329 28 Y C 0.460 176.379 175.900 0.032 0.000 1.154 28 Y CA -0.554 57.562 58.100 0.027 0.000 1.192 28 Y CB 1.470 39.951 38.460 0.034 0.000 1.275 28 Y HN 0.678 nan 8.280 nan 0.000 0.491 29 Q N 0.917 120.853 119.800 0.227 0.000 2.352 29 Q HA 0.223 4.567 4.340 0.006 0.000 0.270 29 Q C -1.999 174.081 176.000 0.133 0.000 1.006 29 Q CA -0.937 54.950 55.803 0.139 0.000 0.880 29 Q CB 1.630 30.422 28.738 0.090 0.000 1.392 29 Q HN 0.621 nan 8.270 nan 0.000 0.401 30 D N 3.078 123.548 120.400 0.115 0.000 2.571 30 D HA -0.086 4.557 4.640 0.006 0.000 0.231 30 D C -0.031 176.324 176.300 0.092 0.000 1.133 30 D CA 0.790 54.853 54.000 0.105 0.000 0.862 30 D CB 0.583 41.451 40.800 0.114 0.000 1.179 30 D HN 0.447 nan 8.370 nan 0.000 0.474 31 E N 1.055 121.303 120.200 0.080 0.000 2.398 31 E HA 0.060 4.413 4.350 0.006 0.000 0.263 31 E C -0.125 176.521 176.600 0.077 0.000 1.046 31 E CA -0.716 55.729 56.400 0.075 0.000 0.908 31 E CB 0.525 30.261 29.700 0.061 0.000 0.963 31 E HN 0.471 nan 8.360 nan 0.000 0.431 32 E N 2.021 122.263 120.200 0.070 0.000 2.338 32 E HA 0.182 4.535 4.350 0.006 0.000 0.272 32 E C -0.786 175.857 176.600 0.073 0.000 1.029 32 E CA -0.537 55.904 56.400 0.068 0.000 0.872 32 E CB 0.928 30.662 29.700 0.057 0.000 1.015 32 E HN 0.602 nan 8.360 nan 0.000 0.417 33 T N 0.639 115.242 114.554 0.082 0.000 2.912 33 T HA 0.289 4.643 4.350 0.006 0.000 0.299 33 T C -0.506 174.250 174.700 0.092 0.000 1.052 33 T CA -1.207 60.953 62.100 0.098 0.000 0.996 33 T CB 1.438 70.390 68.868 0.140 0.000 1.070 33 T HN 0.543 nan 8.240 nan 0.000 0.465 34 K N 2.804 123.259 120.400 0.093 0.000 2.378 34 K HA 0.123 4.447 4.320 0.006 0.000 0.288 34 K C 0.191 176.849 176.600 0.096 0.000 1.057 34 K CA -0.397 55.938 56.287 0.082 0.000 0.971 34 K CB 0.312 32.857 32.500 0.074 0.000 0.975 34 K HN 0.530 nan 8.250 nan 0.000 0.475 35 K N 3.379 123.816 120.400 0.062 0.000 2.559 35 K HA -0.126 4.197 4.320 0.006 0.000 0.279 35 K C 0.175 176.793 176.600 0.030 0.000 0.967 35 K CA 0.585 56.890 56.287 0.030 0.000 1.000 35 K CB 0.350 32.854 32.500 0.007 0.000 0.890 35 K HN 0.494 nan 8.250 nan 0.000 0.501 36 K N 1.954 122.325 120.400 -0.049 0.000 2.484 36 K HA -0.046 4.278 4.320 0.006 0.000 0.280 36 K C -0.616 175.986 176.600 0.002 0.000 1.013 36 K CA 0.287 56.551 56.287 -0.038 0.000 1.029 36 K CB 0.363 32.698 32.500 -0.275 0.000 0.902 36 K HN 0.400 nan 8.250 nan 0.000 0.481 37 T N 5.708 120.292 114.554 0.050 0.000 2.799 37 T HA 0.076 4.429 4.350 0.006 0.000 0.296 37 T C -0.215 174.501 174.700 0.027 0.000 0.947 37 T CA -0.137 61.987 62.100 0.039 0.000 1.141 37 T CB 0.398 69.298 68.868 0.053 0.000 0.891 37 T HN 0.401 nan 8.240 nan 0.000 0.533 38 K N 3.544 123.952 120.400 0.013 0.000 2.258 38 K HA 0.220 4.544 4.320 0.006 0.000 0.284 38 K C 0.231 176.841 176.600 0.017 0.000 1.051 38 K CA -0.385 55.906 56.287 0.008 0.000 0.923 38 K CB 1.256 33.754 32.500 -0.003 0.000 1.046 38 K HN 0.612 nan 8.250 nan 0.000 0.474 39 E N 1.994 122.206 120.200 0.020 0.000 2.283 39 E HA 0.027 4.380 4.350 0.006 0.000 0.278 39 E C -0.841 175.771 176.600 0.020 0.000 1.027 39 E CA -0.259 56.156 56.400 0.025 0.000 0.843 39 E CB 1.007 30.725 29.700 0.031 0.000 1.062 39 E HN 0.311 nan 8.360 nan 0.000 0.401 40 E N 3.629 123.842 120.200 0.023 0.000 2.149 40 E HA 0.235 4.588 4.350 0.006 0.000 0.255 40 E C -1.348 175.270 176.600 0.031 0.000 0.888 40 E CA -0.320 56.093 56.400 0.022 0.000 0.742 40 E CB 0.437 30.150 29.700 0.021 0.000 1.164 40 E HN 0.353 nan 8.360 nan 0.000 0.422 41 L N 3.075 124.316 121.223 0.030 0.000 2.334 41 L HA 0.394 4.738 4.340 0.006 0.000 0.277 41 L C 0.191 177.092 176.870 0.051 0.000 1.075 41 L CA -1.090 53.775 54.840 0.041 0.000 0.804 41 L CB 0.934 43.012 42.059 0.032 0.000 1.174 41 L HN 0.433 nan 8.230 nan 0.000 0.438 42 D N 2.061 122.508 120.400 0.078 0.000 2.449 42 D HA -0.024 4.619 4.640 0.006 0.000 0.236 42 D C 1.012 177.354 176.300 0.070 0.000 1.149 42 D CA 0.221 54.275 54.000 0.091 0.000 0.878 42 D CB 0.911 41.809 40.800 0.163 0.000 1.198 42 D HN 0.424 nan 8.370 nan 0.000 0.446 43 K N 1.264 121.691 120.400 0.046 0.000 2.059 43 K HA -0.174 4.149 4.320 0.006 0.000 0.212 43 K C 1.966 178.589 176.600 0.038 0.000 1.050 43 K CA 0.972 57.275 56.287 0.028 0.000 0.927 43 K CB -0.131 32.376 32.500 0.010 0.000 0.714 43 K HN 0.385 nan 8.250 nan 0.000 0.447 44 L N 0.542 121.800 121.223 0.059 0.000 2.353 44 L HA -0.116 4.228 4.340 0.006 0.000 0.220 44 L C 1.907 178.850 176.870 0.122 0.000 1.133 44 L CA 0.494 55.391 54.840 0.094 0.000 0.798 44 L CB -0.137 41.999 42.059 0.129 0.000 0.922 44 L HN 0.283 nan 8.230 nan 0.000 0.445 45 M N -1.553 118.114 119.600 0.110 0.000 2.428 45 M HA 0.135 4.619 4.480 0.006 0.000 0.239 45 M C 0.444 176.749 176.300 0.008 0.000 1.121 45 M CA 0.282 55.632 55.300 0.082 0.000 1.019 45 M CB -0.264 32.399 32.600 0.105 0.000 1.485 45 M HN -0.018 nan 8.290 nan 0.000 0.484 46 E N 2.960 123.159 120.200 -0.003 0.000 2.373 46 E HA 0.199 4.553 4.350 0.006 0.000 0.267 46 E C -2.120 174.403 176.600 -0.128 0.000 1.032 46 E CA -1.326 55.045 56.400 -0.048 0.000 0.889 46 E CB 0.515 30.200 29.700 -0.025 0.000 0.984 46 E HN 0.151 nan 8.360 nan 0.000 0.425 47 P HA 0.131 nan 4.420 nan 0.000 0.284 47 P C -0.560 176.384 177.300 -0.594 0.000 1.253 47 P CA -0.240 62.518 63.100 -0.569 0.000 0.800 47 P CB 1.002 32.133 31.700 -0.948 0.000 0.961 48 T N -1.244 113.036 114.554 -0.456 0.000 2.841 48 T HA 0.363 4.716 4.350 0.006 0.000 0.296 48 T C 1.213 175.994 174.700 0.135 0.000 1.166 48 T CA -0.868 61.181 62.100 -0.085 0.000 1.007 48 T CB 0.714 69.596 68.868 0.022 0.000 1.253 48 T HN 0.090 nan 8.240 nan 0.000 0.511 49 L N 0.493 121.933 121.223 0.362 0.000 2.083 49 L HA 0.319 4.663 4.340 0.006 0.000 0.209 49 L C 1.483 178.445 176.870 0.153 0.000 1.083 49 L CA 1.614 56.693 54.840 0.399 0.000 0.752 49 L CB -0.651 41.602 42.059 0.323 0.000 0.899 49 L HN 0.997 nan 8.230 nan 0.000 0.433 50 G N -1.821 106.938 108.800 -0.069 0.000 2.687 50 G HA2 0.581 4.544 3.960 0.006 0.000 0.291 50 G HA3 0.581 4.544 3.960 0.006 0.000 0.291 50 G C -1.910 172.690 174.900 -0.500 0.000 1.420 50 G CA -0.341 44.450 45.100 -0.514 0.000 0.796 50 G HN -0.255 nan 8.290 nan 0.000 0.485 51 V N 0.201 119.699 119.914 -0.693 0.000 2.888 51 V HA 0.692 4.816 4.120 0.006 0.000 0.309 51 V C -0.719 175.358 176.094 -0.029 0.000 1.114 51 V CA -0.793 61.359 62.300 -0.246 0.000 0.940 51 V CB 1.841 33.633 31.823 -0.052 0.000 1.021 51 V HN 1.114 nan 8.190 nan 0.000 0.426 52 E N 2.990 123.188 120.200 -0.003 0.000 2.393 52 E HA 0.915 5.268 4.350 0.006 0.000 0.273 52 E C -1.110 175.415 176.600 -0.124 0.000 0.918 52 E CA -1.073 55.383 56.400 0.093 0.000 0.773 52 E CB 2.758 32.499 29.700 0.067 0.000 1.275 52 E HN 0.944 nan 8.360 nan 0.000 0.451 53 A N 1.926 124.688 122.820 -0.097 0.000 2.486 53 A HA 0.483 4.807 4.320 0.006 0.000 0.300 53 A C -0.958 176.591 177.584 -0.058 0.000 1.048 53 A CA -0.900 50.968 52.037 -0.282 0.000 0.696 53 A CB 1.671 20.164 19.000 -0.845 0.000 1.278 53 A HN 0.631 nan 8.150 nan 0.000 0.405 54 K N 1.958 122.267 120.400 -0.152 0.000 2.382 54 K HA 0.358 4.681 4.320 0.006 0.000 0.275 54 K C -0.549 175.898 176.600 -0.254 0.000 1.009 54 K CA -0.102 55.957 56.287 -0.380 0.000 0.970 54 K CB 0.208 32.481 32.500 -0.379 0.000 0.934 54 K HN 0.596 nan 8.250 nan 0.000 0.479 55 I N 7.053 127.454 120.570 -0.280 0.000 2.517 55 I HA 0.078 4.252 4.170 0.006 0.000 0.285 55 I C -1.942 174.085 176.117 -0.151 0.000 1.106 55 I CA -2.055 59.147 61.300 -0.164 0.000 1.402 55 I CB 0.793 38.695 38.000 -0.163 0.000 1.399 55 I HN 0.493 nan 8.210 nan 0.000 0.535 56 P HA 0.263 nan 4.420 nan 0.000 0.271 56 P C -0.986 176.263 177.300 -0.086 0.000 1.216 56 P CA -0.233 62.817 63.100 -0.083 0.000 0.776 56 P CB 0.591 32.267 31.700 -0.040 0.000 0.881 57 R N 1.489 121.937 120.500 -0.087 0.000 2.574 57 R HA 0.390 4.734 4.340 0.006 0.000 0.288 57 R C -0.224 176.019 176.300 -0.094 0.000 1.004 57 R CA -0.850 55.192 56.100 -0.097 0.000 0.895 57 R CB 2.145 32.382 30.300 -0.104 0.000 1.191 57 R HN 0.367 nan 8.270 nan 0.000 0.444 58 R N 1.791 122.231 120.500 -0.100 0.000 2.491 58 R HA 0.084 4.428 4.340 0.006 0.000 0.283 58 R C -0.265 175.967 176.300 -0.114 0.000 1.072 58 R CA -0.306 55.740 56.100 -0.091 0.000 1.048 58 R CB 0.524 30.774 30.300 -0.083 0.000 0.983 58 R HN 0.436 nan 8.270 nan 0.000 0.450 59 N N 2.876 121.530 118.700 -0.076 0.000 2.405 59 N HA 0.016 4.759 4.740 0.006 0.000 0.260 59 N C -0.138 175.347 175.510 -0.042 0.000 1.152 59 N CA 0.199 53.213 53.050 -0.060 0.000 0.948 59 N CB 0.735 39.214 38.487 -0.012 0.000 1.111 59 N HN 0.541 nan 8.380 nan 0.000 0.485 60 R N 1.949 122.414 120.500 -0.058 0.000 2.317 60 R HA 0.263 4.606 4.340 0.006 0.000 0.208 60 R C 0.551 176.940 176.300 0.149 0.000 0.914 60 R CA -0.225 55.888 56.100 0.021 0.000 1.060 60 R CB 0.275 30.549 30.300 -0.044 0.000 1.015 60 R HN 0.497 nan 8.270 nan 0.000 0.498 61 A N 0.782 123.699 122.820 0.161 0.000 2.466 61 A HA 0.094 4.417 4.320 0.006 0.000 0.238 61 A C 0.893 178.524 177.584 0.077 0.000 1.074 61 A CA 0.024 52.166 52.037 0.175 0.000 0.774 61 A CB 0.274 19.383 19.000 0.182 0.000 1.015 61 A HN 0.302 nan 8.150 nan 0.000 0.498 62 L N -0.067 121.174 121.223 0.030 0.000 2.616 62 L HA 0.262 4.606 4.340 0.006 0.000 0.229 62 L C -0.649 175.914 176.870 -0.511 0.000 1.110 62 L CA 0.212 54.899 54.840 -0.255 0.000 0.884 62 L CB -0.212 41.609 42.059 -0.395 0.000 1.115 62 L HN 0.600 nan 8.230 nan 0.000 0.481 63 F N -0.138 119.853 119.950 0.070 0.000 2.577 63 F HA 0.340 4.870 4.527 0.006 0.000 0.318 63 F C 0.127 175.989 175.800 0.104 0.000 1.065 63 F CA -1.561 56.481 58.000 0.069 0.000 0.929 63 F CB 1.217 40.255 39.000 0.064 0.000 1.237 63 F HN -0.114 nan 8.300 nan 0.000 0.468 64 D N 0.192 120.742 120.400 0.249 0.000 2.466 64 D HA 0.176 4.819 4.640 0.006 0.000 0.262 64 D C 0.782 177.115 176.300 0.056 0.000 1.177 64 D CA -0.676 53.417 54.000 0.154 0.000 1.035 64 D CB 0.712 41.555 40.800 0.071 0.000 1.105 64 D HN 0.550 nan 8.370 nan 0.000 0.551 65 K N -0.706 119.583 120.400 -0.186 0.000 2.211 65 K HA -0.161 4.163 4.320 0.006 0.000 0.204 65 K C 1.150 177.553 176.600 -0.329 0.000 1.047 65 K CA 1.138 57.022 56.287 -0.673 0.000 0.935 65 K CB 0.049 32.042 32.500 -0.844 0.000 0.728 65 K HN 0.440 nan 8.250 nan 0.000 0.452 66 E N -0.987 119.123 120.200 -0.149 0.000 2.502 66 E HA -0.001 4.353 4.350 0.006 0.000 0.194 66 E C 0.668 177.241 176.600 -0.045 0.000 1.062 66 E CA 0.447 56.794 56.400 -0.088 0.000 0.867 66 E CB 0.346 30.016 29.700 -0.050 0.000 0.888 66 E HN 0.603 nan 8.360 nan 0.000 0.510 67 G N 1.769 110.561 108.800 -0.013 0.000 2.157 67 G HA2 -0.258 3.705 3.960 0.006 0.000 0.248 67 G HA3 -0.258 3.705 3.960 0.006 0.000 0.248 67 G C -0.146 174.826 174.900 0.119 0.000 0.979 67 G CA 0.047 45.149 45.100 0.002 0.000 0.650 67 G HN 0.292 nan 8.290 nan 0.000 0.529 68 N N -0.238 118.563 118.700 0.169 0.000 2.509 68 N HA 0.513 5.256 4.740 0.006 0.000 0.287 68 N C 0.304 175.995 175.510 0.301 0.000 1.121 68 N CA -0.735 52.443 53.050 0.213 0.000 0.977 68 N CB 0.785 39.330 38.487 0.097 0.000 1.167 68 N HN 0.368 nan 8.380 nan 0.000 0.476 69 R N 1.662 122.299 120.500 0.229 0.000 2.449 69 R HA 0.024 4.368 4.340 0.006 0.000 0.296 69 R C -0.537 175.701 176.300 -0.103 0.000 1.047 69 R CA -0.066 55.968 56.100 -0.111 0.000 1.018 69 R CB 0.375 30.593 30.300 -0.136 0.000 0.962 69 R HN 0.448 nan 8.270 nan 0.000 0.428 70 K N 3.342 123.641 120.400 -0.167 0.000 2.412 70 K HA 0.027 4.351 4.320 0.006 0.000 0.281 70 K C 0.978 177.523 176.600 -0.090 0.000 1.027 70 K CA 0.258 56.493 56.287 -0.087 0.000 0.989 70 K CB 1.085 33.542 32.500 -0.072 0.000 0.935 70 K HN 0.760 nan 8.250 nan 0.000 0.475 71 A N 3.127 125.916 122.820 -0.052 0.000 1.978 71 A HA -0.084 4.239 4.320 0.006 0.000 0.220 71 A C 0.560 178.114 177.584 -0.051 0.000 1.170 71 A CA 1.321 53.331 52.037 -0.045 0.000 0.636 71 A CB 0.051 19.034 19.000 -0.028 0.000 0.810 71 A HN 0.670 nan 8.150 nan 0.000 0.448 72 T N 0.540 115.064 114.554 -0.049 0.000 3.143 72 T HA 0.478 4.832 4.350 0.006 0.000 0.312 72 T C -2.997 171.675 174.700 -0.047 0.000 0.986 72 T CA -0.899 61.173 62.100 -0.047 0.000 1.024 72 T CB 1.880 70.726 68.868 -0.036 0.000 1.030 72 T HN -0.040 nan 8.240 nan 0.000 0.448 73 P HA 0.140 nan 4.420 nan 0.000 0.267 73 P C -0.322 176.960 177.300 -0.031 0.000 1.201 73 P CA -0.272 62.804 63.100 -0.040 0.000 0.775 73 P CB 0.378 32.056 31.700 -0.037 0.000 0.854 74 D N 0.435 120.822 120.400 -0.022 0.000 2.525 74 D HA 0.002 4.646 4.640 0.006 0.000 0.235 74 D C 1.252 177.529 176.300 -0.038 0.000 1.137 74 D CA 0.739 54.724 54.000 -0.026 0.000 0.868 74 D CB 0.134 40.922 40.800 -0.021 0.000 1.180 74 D HN 0.384 nan 8.370 nan 0.000 0.465 75 T N -2.443 112.083 114.554 -0.046 0.000 3.069 75 T HA 0.161 4.514 4.350 0.006 0.000 0.252 75 T C 0.722 175.375 174.700 -0.078 0.000 1.053 75 T CA 0.025 62.088 62.100 -0.061 0.000 0.964 75 T CB 0.014 68.842 68.868 -0.067 0.000 1.005 75 T HN 0.454 nan 8.240 nan 0.000 0.532 76 T N -1.263 113.252 114.554 -0.066 0.000 2.864 76 T HA 0.632 4.986 4.350 0.006 0.000 0.299 76 T C -2.270 172.403 174.700 -0.046 0.000 1.166 76 T CA -0.746 61.312 62.100 -0.070 0.000 1.007 76 T CB 2.440 71.266 68.868 -0.071 0.000 1.219 76 T HN -0.006 nan 8.240 nan 0.000 0.506 77 D N 0.157 120.535 120.400 -0.037 0.000 2.616 77 D HA 0.312 4.955 4.640 0.006 0.000 0.238 77 D C -0.685 175.612 176.300 -0.005 0.000 1.354 77 D CA -0.294 53.691 54.000 -0.025 0.000 0.970 77 D CB 1.522 42.300 40.800 -0.036 0.000 1.369 77 D HN 0.591 nan 8.370 nan 0.000 0.585 78 E N 1.969 122.171 120.200 0.003 0.000 2.319 78 E HA 0.415 4.768 4.350 0.006 0.000 0.268 78 E C -0.127 176.502 176.600 0.049 0.000 1.050 78 E CA -0.748 55.672 56.400 0.033 0.000 0.878 78 E CB 1.732 31.451 29.700 0.032 0.000 1.066 78 E HN 0.399 nan 8.360 nan 0.000 0.406 79 L N 1.760 123.052 121.223 0.115 0.000 2.334 79 L HA 0.333 4.677 4.340 0.006 0.000 0.277 79 L C 0.130 177.124 176.870 0.206 0.000 1.075 79 L CA -0.175 54.749 54.840 0.140 0.000 0.804 79 L CB 1.124 43.364 42.059 0.301 0.000 1.174 79 L HN 0.620 nan 8.230 nan 0.000 0.438 80 S N -0.237 115.493 115.700 0.049 0.000 2.638 80 S HA 0.235 4.708 4.470 0.006 0.000 0.274 80 S C 0.327 174.834 174.600 -0.154 0.000 1.157 80 S CA -0.807 57.445 58.200 0.087 0.000 0.826 80 S CB 1.714 64.940 63.200 0.043 0.000 1.139 80 S HN 0.711 nan 8.310 nan 0.000 0.474 81 E N 0.591 120.765 120.200 -0.044 0.000 2.150 81 E HA -0.094 4.260 4.350 0.006 0.000 0.193 81 E C 1.877 178.381 176.600 -0.160 0.000 0.985 81 E CA 1.176 57.485 56.400 -0.151 0.000 0.814 81 E CB -0.441 29.257 29.700 -0.003 0.000 0.752 81 E HN 0.781 nan 8.360 nan 0.000 0.466 82 A N 0.470 123.231 122.820 -0.098 0.000 2.121 82 A HA -0.158 4.165 4.320 0.006 0.000 0.218 82 A C 1.816 179.326 177.584 -0.122 0.000 1.154 82 A CA 1.052 53.037 52.037 -0.087 0.000 0.679 82 A CB -0.212 18.759 19.000 -0.049 0.000 0.795 82 A HN 0.316 nan 8.150 nan 0.000 0.458 83 Q N -0.809 118.883 119.800 -0.180 0.000 2.392 83 Q HA 0.296 4.639 4.340 0.006 0.000 0.203 83 Q C -0.377 175.438 176.000 -0.308 0.000 0.917 83 Q CA 0.044 55.723 55.803 -0.206 0.000 0.939 83 Q CB 0.336 28.954 28.738 -0.199 0.000 1.063 83 Q HN 0.638 nan 8.270 nan 0.000 0.516 84 I N 2.052 122.397 120.570 -0.374 0.000 2.291 84 I HA 0.196 4.369 4.170 0.006 0.000 0.290 84 I C -0.361 175.608 176.117 -0.247 0.000 1.050 84 I CA -0.039 60.983 61.300 -0.462 0.000 1.245 84 I CB 0.565 38.228 38.000 -0.560 0.000 1.405 84 I HN 0.017 nan 8.210 nan 0.000 0.478 85 M N 5.433 124.914 119.600 -0.198 0.000 2.364 85 M HA 0.543 5.026 4.480 0.006 0.000 0.334 85 M C -0.007 176.250 176.300 -0.072 0.000 1.107 85 M CA -0.644 54.596 55.300 -0.101 0.000 0.988 85 M CB 1.934 34.483 32.600 -0.084 0.000 1.673 85 M HN 0.537 nan 8.290 nan 0.000 0.441 86 A N 4.679 127.496 122.820 -0.005 0.000 2.477 86 A HA 0.626 4.949 4.320 0.006 0.000 0.246 86 A C -0.119 177.483 177.584 0.030 0.000 1.078 86 A CA -0.319 51.745 52.037 0.044 0.000 0.770 86 A CB -0.000 19.083 19.000 0.139 0.000 1.011 86 A HN 0.921 nan 8.150 nan 0.000 0.494 87 I N -1.815 118.733 120.570 -0.036 0.000 3.002 87 I HA 0.836 5.010 4.170 0.006 0.000 0.310 87 I C -0.412 175.705 176.117 0.000 0.000 1.087 87 I CA -1.083 60.084 61.300 -0.221 0.000 1.017 87 I CB 2.220 40.022 38.000 -0.330 0.000 1.226 87 I HN 0.925 nan 8.210 nan 0.000 0.443 88 W N 1.860 123.108 121.300 -0.086 0.000 1.197 88 W HA 0.413 5.077 4.660 0.005 0.000 0.197 88 W C -0.496 175.987 176.519 -0.058 0.000 0.758 88 W CA -0.623 56.694 57.345 -0.047 0.000 1.092 88 W CB -0.855 28.588 29.460 -0.029 0.000 0.854 88 W HN 0.449 nan 8.180 nan 0.000 0.413 89 N N 2.564 121.160 118.700 -0.173 0.000 2.454 89 N HA -0.054 4.689 4.740 0.006 0.000 0.260 89 N C 0.804 176.306 175.510 -0.013 0.000 1.218 89 N CA 0.963 53.940 53.050 -0.122 0.000 0.904 89 N CB 1.215 39.560 38.487 -0.236 0.000 1.065 89 N HN 0.354 nan 8.380 nan 0.000 0.462 90 E N 1.181 121.396 120.200 0.025 0.000 2.285 90 E HA -0.047 4.306 4.350 0.006 0.000 0.194 90 E C -0.031 176.572 176.600 0.005 0.000 0.997 90 E CA 0.501 56.923 56.400 0.036 0.000 0.845 90 E CB -0.030 29.696 29.700 0.043 0.000 0.782 90 E HN 0.449 nan 8.360 nan 0.000 0.491 91 N N 1.291 119.973 118.700 -0.031 0.000 2.527 91 N HA 0.072 4.815 4.740 0.006 0.000 0.236 91 N C 0.457 175.924 175.510 -0.072 0.000 0.999 91 N CA -0.320 52.703 53.050 -0.044 0.000 0.935 91 N CB 0.447 38.901 38.487 -0.055 0.000 1.132 91 N HN 0.190 nan 8.380 nan 0.000 0.511 92 I N -0.834 119.702 120.570 -0.057 0.000 3.291 92 I HA 0.074 4.248 4.170 0.006 0.000 0.279 92 I C 0.277 176.334 176.117 -0.100 0.000 1.294 92 I CA 0.615 61.868 61.300 -0.079 0.000 1.428 92 I CB 0.127 38.090 38.000 -0.062 0.000 1.070 92 I HN 0.115 nan 8.210 nan 0.000 0.478 93 D N 2.004 122.353 120.400 -0.085 0.000 2.219 93 D HA -0.076 4.568 4.640 0.006 0.000 0.205 93 D C 0.512 176.742 176.300 -0.117 0.000 0.970 93 D CA 0.919 54.869 54.000 -0.084 0.000 0.851 93 D CB -0.073 40.693 40.800 -0.058 0.000 0.943 93 D HN 0.603 nan 8.370 nan 0.000 0.488 94 E N 1.350 121.467 120.200 -0.137 0.000 1.865 94 E HA 0.081 4.434 4.350 0.006 0.000 0.269 94 E C 0.116 176.566 176.600 -0.250 0.000 1.177 94 E CA -0.388 55.904 56.400 -0.181 0.000 0.932 94 E CB 0.784 30.378 29.700 -0.176 0.000 1.066 94 E HN 0.053 nan 8.360 nan 0.000 0.405 95 I N 4.588 124.981 120.570 -0.296 0.000 2.683 95 I HA 0.004 4.178 4.170 0.006 0.000 0.286 95 I C -1.935 173.913 176.117 -0.449 0.000 1.175 95 I CA -2.201 58.859 61.300 -0.401 0.000 1.429 95 I CB -0.500 37.170 38.000 -0.550 0.000 1.371 95 I HN 0.148 nan 8.210 nan 0.000 0.569 96 P HA 0.017 nan 4.420 nan 0.000 0.265 96 P C 0.359 177.371 177.300 -0.480 0.000 1.193 96 P CA 0.517 63.246 63.100 -0.618 0.000 0.765 96 P CB 0.163 31.424 31.700 -0.731 0.000 0.823 97 H N -0.509 118.279 119.070 -0.471 0.000 3.631 97 H HA -0.189 4.370 4.556 0.006 0.000 0.202 97 H C 1.226 176.411 175.328 -0.237 0.000 1.029 97 H CA 0.861 56.677 56.048 -0.388 0.000 1.208 97 H CB -1.421 27.988 29.762 -0.587 0.000 1.124 97 H HN 0.316 nan 8.280 nan 0.000 0.329 98 L N 1.817 122.937 121.223 -0.170 0.000 2.012 98 L HA -0.142 4.202 4.340 0.006 0.000 0.210 98 L C 2.552 179.357 176.870 -0.109 0.000 1.073 98 L CA 2.852 57.612 54.840 -0.132 0.000 0.748 98 L CB -0.382 41.560 42.059 -0.194 0.000 0.891 98 L HN 0.149 nan 8.230 nan 0.000 0.431 99 K N -0.168 120.153 120.400 -0.132 0.000 2.026 99 K HA -0.184 4.140 4.320 0.006 0.000 0.208 99 K C 2.003 178.550 176.600 -0.089 0.000 1.048 99 K CA 1.846 58.068 56.287 -0.108 0.000 0.929 99 K CB -0.285 32.142 32.500 -0.122 0.000 0.713 99 K HN 0.469 nan 8.250 nan 0.000 0.439 100 E N 0.176 120.322 120.200 -0.090 0.000 2.058 100 E HA -0.197 4.156 4.350 0.006 0.000 0.194 100 E C 2.009 178.573 176.600 -0.060 0.000 0.997 100 E CA 1.665 58.031 56.400 -0.057 0.000 0.801 100 E CB -0.162 29.535 29.700 -0.005 0.000 0.746 100 E HN 0.286 nan 8.360 nan 0.000 0.450 101 L N 1.067 122.258 121.223 -0.052 0.000 2.046 101 L HA -0.204 4.139 4.340 0.006 0.000 0.208 101 L C 2.253 179.067 176.870 -0.095 0.000 1.077 101 L CA 0.765 55.553 54.840 -0.087 0.000 0.747 101 L CB -0.497 41.535 42.059 -0.045 0.000 0.896 101 L HN 0.178 nan 8.230 nan 0.000 0.432 102 N N 0.121 118.774 118.700 -0.078 0.000 2.149 102 N HA -0.189 4.555 4.740 0.006 0.000 0.188 102 N C 1.375 176.852 175.510 -0.054 0.000 1.019 102 N CA 1.538 54.546 53.050 -0.070 0.000 0.857 102 N CB -0.237 38.209 38.487 -0.068 0.000 0.997 102 N HN 0.348 nan 8.380 nan 0.000 0.426 103 D N 0.749 121.117 120.400 -0.053 0.000 2.178 103 D HA -0.127 4.516 4.640 0.006 0.000 0.202 103 D C 1.710 177.997 176.300 -0.023 0.000 0.974 103 D CA 1.079 55.057 54.000 -0.037 0.000 0.841 103 D CB -0.026 40.751 40.800 -0.038 0.000 0.953 103 D HN 0.576 nan 8.370 nan 0.000 0.478 104 K N -0.142 120.234 120.400 -0.039 0.000 2.358 104 K HA 0.080 4.403 4.320 0.006 0.000 0.197 104 K C 0.720 177.354 176.600 0.058 0.000 1.025 104 K CA -0.098 56.188 56.287 -0.002 0.000 1.104 104 K CB 0.373 32.837 32.500 -0.060 0.000 0.855 104 K HN -0.202 nan 8.250 nan 0.000 0.531 105 T N 1.554 116.117 114.554 0.014 0.000 2.919 105 T HA 0.043 4.396 4.350 0.006 0.000 0.302 105 T C 0.870 175.625 174.700 0.093 0.000 1.031 105 T CA 0.310 62.449 62.100 0.066 0.000 1.127 105 T CB 1.128 69.994 68.868 -0.004 0.000 0.952 105 T HN 0.431 nan 8.240 nan 0.000 0.540 106 T N -0.120 114.514 114.554 0.133 0.000 3.040 106 T HA 0.147 4.500 4.350 0.006 0.000 0.266 106 T C 1.851 176.584 174.700 0.056 0.000 1.005 106 T CA 0.352 62.498 62.100 0.077 0.000 0.906 106 T CB -0.023 68.887 68.868 0.069 0.000 1.082 106 T HN 0.549 nan 8.240 nan 0.000 0.531 107 S N 1.112 116.850 115.700 0.063 0.000 2.441 107 S HA 0.397 4.870 4.470 0.006 0.000 0.224 107 S C 2.165 176.767 174.600 0.003 0.000 1.043 107 S CA 0.705 58.930 58.200 0.042 0.000 0.948 107 S CB -0.875 62.361 63.200 0.061 0.000 0.810 107 S HN 1.305 nan 8.310 nan 0.000 0.504 108 G N 1.158 109.944 108.800 -0.023 0.000 2.168 108 G HA2 -0.222 3.742 3.960 0.006 0.000 0.257 108 G HA3 -0.222 3.742 3.960 0.006 0.000 0.257 108 G C -0.030 174.789 174.900 -0.134 0.000 0.997 108 G CA 0.577 45.637 45.100 -0.065 0.000 0.708 108 G HN 0.595 nan 8.290 nan 0.000 0.520 109 L N 1.281 122.413 121.223 -0.150 0.000 2.504 109 L HA 0.448 4.792 4.340 0.006 0.000 0.249 109 L C -0.106 176.464 176.870 -0.501 0.000 1.120 109 L CA -0.853 53.811 54.840 -0.294 0.000 0.997 109 L CB 0.541 42.574 42.059 -0.043 0.000 1.349 109 L HN 0.006 nan 8.230 nan 0.000 0.439 110 I N 1.459 121.640 120.570 -0.649 0.000 2.354 110 I HA 0.395 4.568 4.170 0.006 0.000 0.292 110 I C -0.425 175.229 176.117 -0.771 0.000 0.989 110 I CA -0.534 60.435 61.300 -0.553 0.000 1.188 110 I CB 1.130 38.962 38.000 -0.281 0.000 1.342 110 I HN 0.225 nan 8.210 nan 0.000 0.457 111 Y N 4.522 124.558 120.300 -0.441 0.000 2.576 111 Y HA 0.593 5.146 4.550 0.006 0.000 0.346 111 Y C 0.094 175.983 175.900 -0.019 0.000 1.018 111 Y CA -0.843 57.074 58.100 -0.305 0.000 1.050 111 Y CB 1.853 40.051 38.460 -0.437 0.000 1.280 111 Y HN 0.701 nan 8.280 nan 0.000 0.474 112 H N -3.538 115.690 119.070 0.264 0.000 3.008 112 H HA 0.428 4.987 4.556 0.006 0.000 0.354 112 H C 0.066 175.496 175.328 0.169 0.000 1.252 112 H CA -0.636 55.591 56.048 0.299 0.000 1.117 112 H CB 1.138 31.024 29.762 0.206 0.000 1.857 112 H HN 0.376 nan 8.280 nan 0.000 0.547 113 S N -0.762 114.898 115.700 -0.067 0.000 2.507 113 S HA -0.143 4.330 4.470 0.006 0.000 0.235 113 S C 0.541 175.017 174.600 -0.207 0.000 0.988 113 S CA 1.005 58.948 58.200 -0.429 0.000 0.944 113 S CB -0.486 62.194 63.200 -0.868 0.000 0.762 113 S HN 0.791 nan 8.310 nan 0.000 0.526 114 H N 0.995 120.065 119.070 -0.000 0.000 2.592 114 H HA 0.141 4.700 4.556 0.006 0.000 0.279 114 H C 0.620 175.856 175.328 -0.154 0.000 1.089 114 H CA 0.561 56.623 56.048 0.023 0.000 1.150 114 H CB 0.249 30.136 29.762 0.209 0.000 1.575 114 H HN 0.624 nan 8.280 nan 0.000 0.547 115 D N -0.174 119.949 120.400 -0.462 0.000 2.363 115 D HA -0.027 4.616 4.640 0.006 0.000 0.220 115 D C 1.777 178.010 176.300 -0.111 0.000 0.994 115 D CA 0.781 54.526 54.000 -0.425 0.000 0.890 115 D CB -0.155 40.317 40.800 -0.547 0.000 0.906 115 D HN 0.315 nan 8.370 nan 0.000 0.530 116 G N 0.575 109.332 108.800 -0.071 0.000 2.166 116 G HA2 -0.407 3.556 3.960 0.006 0.000 0.260 116 G HA3 -0.407 3.556 3.960 0.006 0.000 0.260 116 G C 0.979 175.871 174.900 -0.014 0.000 0.986 116 G CA 0.639 45.724 45.100 -0.025 0.000 0.683 116 G HN 0.491 nan 8.290 nan 0.000 0.527 117 K N -0.858 119.535 120.400 -0.011 0.000 2.426 117 K HA 0.154 4.477 4.320 0.006 0.000 0.193 117 K C 0.906 177.502 176.600 -0.007 0.000 1.028 117 K CA 0.567 56.861 56.287 0.011 0.000 1.047 117 K CB 0.141 32.677 32.500 0.059 0.000 0.821 117 K HN 0.374 nan 8.250 nan 0.000 0.513 118 Q N -0.536 119.251 119.800 -0.021 0.000 2.501 118 Q HA 0.137 4.480 4.340 0.006 0.000 0.288 118 Q C 0.288 176.267 176.000 -0.035 0.000 1.051 118 Q CA -0.457 55.325 55.803 -0.036 0.000 0.788 118 Q CB 1.522 30.234 28.738 -0.044 0.000 1.469 118 Q HN -0.136 nan 8.270 nan 0.000 0.416 119 E N 1.209 121.382 120.200 -0.045 0.000 2.070 119 E HA -0.200 4.154 4.350 0.006 0.000 0.197 119 E C 1.062 177.645 176.600 -0.029 0.000 1.004 119 E CA 1.882 58.260 56.400 -0.036 0.000 0.805 119 E CB 0.054 29.728 29.700 -0.043 0.000 0.744 119 E HN 0.705 nan 8.360 nan 0.000 0.451 120 D N 0.439 120.824 120.400 -0.025 0.000 2.378 120 D HA -0.143 4.501 4.640 0.006 0.000 0.222 120 D C 0.823 177.109 176.300 -0.023 0.000 0.980 120 D CA 0.665 54.660 54.000 -0.009 0.000 0.907 120 D CB -0.166 40.642 40.800 0.013 0.000 0.899 120 D HN 0.152 nan 8.370 nan 0.000 0.527 121 K N -0.017 120.361 120.400 -0.038 0.000 2.399 121 K HA 0.163 4.487 4.320 0.006 0.000 0.204 121 K C -0.029 176.509 176.600 -0.103 0.000 1.023 121 K CA -0.234 56.002 56.287 -0.085 0.000 1.127 121 K CB 0.827 33.299 32.500 -0.047 0.000 0.856 121 K HN -0.010 nan 8.250 nan 0.000 0.514 122 K N 1.967 122.324 120.400 -0.072 0.000 2.299 122 K HA 0.261 4.585 4.320 0.006 0.000 0.268 122 K C -0.529 176.036 176.600 -0.059 0.000 1.075 122 K CA -0.202 56.057 56.287 -0.047 0.000 0.936 122 K CB 0.933 33.423 32.500 -0.017 0.000 1.228 122 K HN -0.065 nan 8.250 nan 0.000 0.454 123 R N 2.528 122.973 120.500 -0.092 0.000 2.467 123 R HA 0.218 4.562 4.340 0.006 0.000 0.299 123 R C -0.767 175.574 176.300 0.069 0.000 1.120 123 R CA -0.703 55.339 56.100 -0.097 0.000 0.940 123 R CB 0.912 30.960 30.300 -0.420 0.000 1.161 123 R HN 0.405 nan 8.270 nan 0.000 0.506 124 N N 4.706 123.458 118.700 0.086 0.000 2.807 124 N HA 0.170 4.913 4.740 0.006 0.000 0.259 124 N C -0.587 175.002 175.510 0.132 0.000 1.149 124 N CA 0.178 53.292 53.050 0.107 0.000 1.042 124 N CB 0.752 39.283 38.487 0.073 0.000 1.367 124 N HN 0.367 nan 8.380 nan 0.000 0.516 125 L N 0.650 121.975 121.223 0.171 0.000 2.342 125 L HA 0.336 4.680 4.340 0.006 0.000 0.271 125 L C 1.506 178.410 176.870 0.057 0.000 1.008 125 L CA -0.483 54.452 54.840 0.158 0.000 0.818 125 L CB 2.509 44.702 42.059 0.223 0.000 1.296 125 L HN 0.278 nan 8.230 nan 0.000 0.427 126 Q N 0.720 120.511 119.800 -0.014 0.000 2.394 126 Q HA 0.030 4.373 4.340 0.006 0.000 0.218 126 Q C 0.498 176.256 176.000 -0.403 0.000 0.907 126 Q CA 0.822 56.461 55.803 -0.273 0.000 0.919 126 Q CB 0.455 28.901 28.738 -0.485 0.000 1.051 126 Q HN 0.717 nan 8.270 nan 0.000 0.538 127 Y N -1.160 119.195 120.300 0.092 0.000 2.453 127 Y HA 0.346 4.899 4.550 0.005 0.000 0.247 127 Y C -0.142 175.758 175.900 -0.000 0.000 1.124 127 Y CA -0.301 57.848 58.100 0.081 0.000 1.243 127 Y CB 1.531 40.091 38.460 0.166 0.000 1.213 127 Y HN -0.173 nan 8.280 nan 0.000 0.523 128 V N 1.313 121.292 119.914 0.108 0.000 2.876 128 V HA 0.586 4.709 4.120 0.006 0.000 0.312 128 V C -0.611 175.454 176.094 -0.047 0.000 1.085 128 V CA -1.113 61.188 62.300 0.002 0.000 0.945 128 V CB 2.404 34.262 31.823 0.058 0.000 1.017 128 V HN -0.043 nan 8.190 nan 0.000 0.428 129 R N 2.146 122.589 120.500 -0.096 0.000 2.621 129 R HA 0.839 5.183 4.340 0.006 0.000 0.292 129 R C -0.672 175.550 176.300 -0.129 0.000 0.969 129 R CA -0.400 55.564 56.100 -0.226 0.000 0.887 129 R CB 2.080 32.266 30.300 -0.190 0.000 1.180 129 R HN 0.987 nan 8.270 nan 0.000 0.450 130 S N -0.550 115.104 115.700 -0.076 0.000 2.615 130 S HA 0.847 5.321 4.470 0.006 0.000 0.269 130 S C 0.217 174.591 174.600 -0.377 0.000 1.161 130 S CA 0.214 58.135 58.200 -0.464 0.000 0.817 130 S CB 2.347 65.459 63.200 -0.147 0.000 1.131 130 S HN 0.860 nan 8.310 nan 0.000 0.467 131 G N 0.478 108.995 108.800 -0.472 0.000 2.222 131 G HA2 0.182 4.146 3.960 0.006 0.000 0.218 131 G HA3 0.182 4.146 3.960 0.006 0.000 0.218 131 G C -1.000 173.915 174.900 0.025 0.000 1.450 131 G CA 0.518 45.477 45.100 -0.235 0.000 1.361 131 G HN 2.179 nan 8.290 nan 0.000 0.474 132 Y N -1.771 118.712 120.300 0.305 0.000 2.624 132 Y HA 0.816 5.370 4.550 0.006 0.000 0.334 132 Y C -0.888 175.352 175.900 0.568 0.000 1.155 132 Y CA -1.033 57.324 58.100 0.428 0.000 1.046 132 Y CB 1.525 40.129 38.460 0.240 0.000 1.316 132 Y HN 1.346 nan 8.280 nan 0.000 0.457 133 V N 4.240 124.609 119.914 0.758 0.000 2.777 133 V HA 0.878 5.001 4.120 0.006 0.000 0.306 133 V C -1.936 174.514 176.094 0.593 0.000 1.112 133 V CA -0.892 61.761 62.300 0.590 0.000 0.917 133 V CB 1.453 33.443 31.823 0.278 0.000 1.018 133 V HN 1.202 nan 8.190 nan 0.000 0.426 134 F N 3.383 123.506 119.950 0.289 0.000 2.719 134 F HA 0.706 5.237 4.527 0.006 0.000 0.309 134 F C -1.600 174.279 175.800 0.132 0.000 1.138 134 F CA -0.834 57.270 58.000 0.174 0.000 0.943 134 F CB 1.493 40.572 39.000 0.131 0.000 1.304 134 F HN 0.495 nan 8.300 nan 0.000 0.445 135 D N 1.906 122.391 120.400 0.142 0.000 2.280 135 D HA 0.147 4.791 4.640 0.006 0.000 0.236 135 D C 0.631 177.112 176.300 0.302 0.000 1.082 135 D CA -0.034 53.997 54.000 0.051 0.000 0.834 135 D CB 1.850 42.672 40.800 0.036 0.000 1.100 135 D HN 0.918 nan 8.370 nan 0.000 0.486 136 E N 2.241 122.597 120.200 0.261 0.000 2.160 136 E HA -0.143 4.210 4.350 0.006 0.000 0.195 136 E C -0.283 176.476 176.600 0.264 0.000 0.991 136 E CA 0.542 57.205 56.400 0.438 0.000 0.810 136 E CB 0.270 30.201 29.700 0.385 0.000 0.742 136 E HN 0.185 nan 8.360 nan 0.000 0.466 137 S N -0.810 115.010 115.700 0.200 0.000 2.609 137 S HA 0.282 4.756 4.470 0.006 0.000 0.250 137 S C -1.999 172.711 174.600 0.183 0.000 1.112 137 S CA -0.737 57.556 58.200 0.155 0.000 1.102 137 S CB 0.572 63.838 63.200 0.111 0.000 1.124 137 S HN 0.319 nan 8.310 nan 0.000 0.460 138 Y N 3.323 123.646 120.300 0.038 0.000 2.373 138 Y HA 0.672 5.226 4.550 0.006 0.000 0.336 138 Y C -0.619 175.292 175.900 0.019 0.000 0.979 138 Y CA -0.511 57.604 58.100 0.026 0.000 1.080 138 Y CB 1.954 40.426 38.460 0.020 0.000 1.190 138 Y HN 0.475 nan 8.280 nan 0.000 0.446 139 S N 5.383 120.670 115.700 -0.688 0.000 2.433 139 S HA 0.340 4.813 4.470 0.006 0.000 0.310 139 S C -1.077 173.146 174.600 -0.629 0.000 1.097 139 S CA -0.592 57.352 58.200 -0.427 0.000 1.103 139 S CB 0.518 63.629 63.200 -0.148 0.000 0.992 139 S HN 0.795 nan 8.310 nan 0.000 0.469 140 E N 5.380 125.393 120.200 -0.310 0.000 2.129 140 E HA 0.457 4.811 4.350 0.006 0.000 0.268 140 E C -1.197 175.407 176.600 0.006 0.000 0.900 140 E CA -0.492 55.814 56.400 -0.157 0.000 0.755 140 E CB 0.733 30.421 29.700 -0.020 0.000 1.117 140 E HN 0.675 nan 8.360 nan 0.000 0.410 141 I N 4.903 125.464 120.570 -0.014 0.000 2.418 141 I HA 0.291 4.465 4.170 0.006 0.000 0.287 141 I C -0.844 175.226 176.117 -0.077 0.000 1.008 141 I CA -0.997 60.301 61.300 -0.003 0.000 1.104 141 I CB 1.909 39.883 38.000 -0.043 0.000 1.264 141 I HN 0.274 nan 8.210 nan 0.000 0.438 142 V N 6.557 126.373 119.914 -0.163 0.000 2.495 142 V HA 0.444 4.567 4.120 0.006 0.000 0.298 142 V C -0.111 175.819 176.094 -0.273 0.000 1.031 142 V CA -0.790 61.361 62.300 -0.249 0.000 0.871 142 V CB 1.824 33.396 31.823 -0.419 0.000 0.988 142 V HN 0.639 nan 8.190 nan 0.000 0.432 143 K N 2.999 123.369 120.400 -0.049 0.000 2.208 143 K HA 0.523 4.847 4.320 0.006 0.000 0.247 143 K C -0.214 176.561 176.600 0.291 0.000 0.953 143 K CA -0.823 55.528 56.287 0.107 0.000 0.837 143 K CB 1.545 34.069 32.500 0.040 0.000 1.131 143 K HN 0.826 nan 8.250 nan 0.000 0.431 144 N N 0.791 119.674 118.700 0.304 0.000 2.431 144 N HA 0.023 4.767 4.740 0.006 0.000 0.289 144 N C 0.675 176.223 175.510 0.064 0.000 1.277 144 N CA -0.294 52.857 53.050 0.168 0.000 0.972 144 N CB 0.248 38.719 38.487 -0.026 0.000 1.143 144 N HN 0.583 nan 8.380 nan 0.000 0.578 145 K N -1.010 119.399 120.400 0.015 0.000 2.044 145 K HA -0.241 4.082 4.320 0.006 0.000 0.210 145 K C 1.210 177.805 176.600 -0.008 0.000 1.049 145 K CA 1.605 57.893 56.287 0.002 0.000 0.927 145 K CB -0.481 32.011 32.500 -0.014 0.000 0.713 145 K HN 0.533 nan 8.250 nan 0.000 0.443 146 N N 1.114 119.801 118.700 -0.022 0.000 2.609 146 N HA -0.080 4.663 4.740 0.006 0.000 0.190 146 N C 0.462 175.949 175.510 -0.038 0.000 1.157 146 N CA 1.146 54.174 53.050 -0.037 0.000 0.918 146 N CB -0.058 38.395 38.487 -0.056 0.000 0.978 146 N HN 0.586 nan 8.380 nan 0.000 0.448 147 G N 0.631 109.423 108.800 -0.014 0.000 2.198 147 G HA2 -0.237 3.726 3.960 0.006 0.000 0.257 147 G HA3 -0.237 3.726 3.960 0.006 0.000 0.257 147 G C -0.053 174.828 174.900 -0.032 0.000 1.042 147 G CA 0.583 45.675 45.100 -0.012 0.000 0.791 147 G HN 0.449 nan 8.290 nan 0.000 0.502 148 V N -0.550 119.350 119.914 -0.023 0.000 2.472 148 V HA 0.844 4.968 4.120 0.006 0.000 0.290 148 V C -2.285 173.856 176.094 0.079 0.000 1.037 148 V CA -2.432 59.830 62.300 -0.064 0.000 0.908 148 V CB 1.925 33.628 31.823 -0.200 0.000 0.985 148 V HN 0.064 nan 8.190 nan 0.000 0.454 149 P HA 0.298 nan 4.420 nan 0.000 0.286 149 P C -0.889 176.538 177.300 0.212 0.000 1.321 149 P CA 0.097 63.249 63.100 0.088 0.000 0.790 149 P CB -0.002 31.711 31.700 0.022 0.000 0.897 150 Y N 2.399 122.758 120.300 0.098 0.000 2.481 150 Y HA 0.565 5.119 4.550 0.006 0.000 0.247 150 Y C -0.006 175.956 175.900 0.103 0.000 1.151 150 Y CA -0.505 57.667 58.100 0.119 0.000 1.238 150 Y CB 0.275 38.791 38.460 0.092 0.000 1.179 150 Y HN 0.029 nan 8.280 nan 0.000 0.524 151 I N 1.678 122.074 120.570 -0.291 0.000 2.499 151 I HA 0.307 4.480 4.170 0.006 0.000 0.288 151 I C -1.833 174.303 176.117 0.032 0.000 1.048 151 I CA -0.866 60.339 61.300 -0.157 0.000 1.062 151 I CB 2.339 40.160 38.000 -0.299 0.000 1.238 151 I HN 0.041 nan 8.210 nan 0.000 0.426 152 F N 7.375 127.269 119.950 -0.093 0.000 2.745 152 F HA 0.524 5.055 4.527 0.006 0.000 0.343 152 F C -1.314 174.448 175.800 -0.064 0.000 1.196 152 F CA -0.779 57.175 58.000 -0.078 0.000 1.021 152 F CB 1.045 40.016 39.000 -0.048 0.000 1.297 152 F HN 0.290 nan 8.300 nan 0.000 0.486 153 K N 4.070 124.255 120.400 -0.359 0.000 2.375 153 K HA 0.605 4.928 4.320 0.006 0.000 0.249 153 K C -1.327 175.004 176.600 -0.447 0.000 0.942 153 K CA -1.214 54.807 56.287 -0.442 0.000 0.806 153 K CB 2.516 34.901 32.500 -0.191 0.000 1.227 153 K HN 0.530 nan 8.250 nan 0.000 0.430 154 N N -0.168 118.292 118.700 -0.400 0.000 2.708 154 N HA 0.597 5.340 4.740 0.006 0.000 0.257 154 N C -0.716 174.720 175.510 -0.122 0.000 1.373 154 N CA 0.767 53.674 53.050 -0.237 0.000 0.843 154 N CB 2.062 40.399 38.487 -0.249 0.000 1.503 154 N HN 0.736 nan 8.380 nan 0.000 0.504 155 G N 0.594 109.374 108.800 -0.033 0.000 2.482 155 G HA2 -0.171 3.793 3.960 0.006 0.000 0.214 155 G HA3 -0.171 3.793 3.960 0.006 0.000 0.214 155 G C -0.647 174.289 174.900 0.060 0.000 1.271 155 G CA -0.341 44.763 45.100 0.007 0.000 0.944 155 G HN 0.672 nan 8.290 nan 0.000 0.568 156 I N 1.594 122.188 120.570 0.039 0.000 2.752 156 I HA 0.236 4.410 4.170 0.006 0.000 0.289 156 I C 0.031 176.182 176.117 0.057 0.000 1.197 156 I CA 0.837 62.182 61.300 0.074 0.000 1.432 156 I CB 0.546 38.499 38.000 -0.078 0.000 1.359 156 I HN 0.569 nan 8.210 nan 0.000 0.571 157 D N 4.659 125.134 120.400 0.125 0.000 2.696 157 D HA 0.714 5.358 4.640 0.006 0.000 0.251 157 D C -0.267 176.040 176.300 0.012 0.000 1.188 157 D CA -0.045 53.970 54.000 0.024 0.000 0.876 157 D CB 1.532 42.367 40.800 0.057 0.000 1.334 157 D HN 0.702 nan 8.370 nan 0.000 0.540 158 G N 1.555 110.254 108.800 -0.168 0.000 2.392 158 G HA2 0.361 4.325 3.960 0.006 0.000 0.260 158 G HA3 0.361 4.325 3.960 0.006 0.000 0.260 158 G C -1.922 172.694 174.900 -0.473 0.000 1.226 158 G CA -0.688 44.342 45.100 -0.117 0.000 0.913 158 G HN 0.308 nan 8.290 nan 0.000 0.483 159 Y N -0.800 119.553 120.300 0.089 0.000 2.534 159 Y HA 0.676 5.229 4.550 0.006 0.000 0.345 159 Y C -0.206 175.848 175.900 0.257 0.000 1.031 159 Y CA -1.163 56.989 58.100 0.086 0.000 1.022 159 Y CB 2.270 40.727 38.460 -0.004 0.000 1.292 159 Y HN 0.336 nan 8.280 nan 0.000 0.459 160 I N 3.200 124.024 120.570 0.423 0.000 2.392 160 I HA 0.378 4.552 4.170 0.006 0.000 0.295 160 I C -0.557 175.917 176.117 0.594 0.000 0.985 160 I CA -1.129 60.456 61.300 0.474 0.000 1.221 160 I CB 0.750 39.008 38.000 0.431 0.000 1.366 160 I HN 0.765 nan 8.210 nan 0.000 0.467 161 Y N 5.731 126.205 120.300 0.290 0.000 2.689 161 Y HA 0.692 5.246 4.550 0.006 0.000 0.333 161 Y C -1.742 174.273 175.900 0.193 0.000 1.208 161 Y CA -1.509 56.719 58.100 0.215 0.000 1.055 161 Y CB 1.497 40.012 38.460 0.091 0.000 1.304 161 Y HN 0.511 nan 8.280 nan 0.000 0.455 162 Y N 1.752 122.016 120.300 -0.060 0.000 2.553 162 Y HA 0.876 5.430 4.550 0.006 0.000 0.347 162 Y C -2.413 173.514 175.900 0.045 0.000 1.019 162 Y CA -1.754 56.208 58.100 -0.229 0.000 1.032 162 Y CB 2.180 40.502 38.460 -0.231 0.000 1.284 162 Y HN 0.911 nan 8.280 nan 0.000 0.466 163 L N 2.645 123.904 121.223 0.059 0.000 2.493 163 L HA 0.933 5.277 4.340 0.006 0.000 0.265 163 L C -0.762 176.020 176.870 -0.147 0.000 0.954 163 L CA -0.219 54.591 54.840 -0.051 0.000 0.844 163 L CB 2.176 44.259 42.059 0.039 0.000 1.302 163 L HN 1.102 nan 8.230 nan 0.000 0.405 164 G N 1.083 109.659 108.800 -0.374 0.000 2.537 164 G HA2 0.678 4.641 3.960 0.006 0.000 0.308 164 G HA3 0.678 4.641 3.960 0.006 0.000 0.308 164 G C -1.419 173.323 174.900 -0.262 0.000 1.237 164 G CA -0.424 44.179 45.100 -0.829 0.000 0.968 164 G HN 0.643 nan 8.290 nan 0.000 0.481 165 T N -1.710 112.845 114.554 0.002 0.000 2.906 165 T HA 0.510 4.864 4.350 0.006 0.000 0.295 165 T C 0.325 175.246 174.700 0.370 0.000 1.075 165 T CA 0.784 63.019 62.100 0.225 0.000 1.005 165 T CB 1.324 70.295 68.868 0.173 0.000 1.136 165 T HN 1.971 nan 8.240 nan 0.000 0.498 166 S N 3.475 119.334 115.700 0.264 0.000 3.527 166 S HA -0.069 4.404 4.470 0.006 0.000 0.409 166 S C -2.705 171.995 174.600 0.167 0.000 0.900 166 S CA -0.289 58.010 58.200 0.166 0.000 1.320 166 S CB -1.023 62.235 63.200 0.097 0.000 0.915 166 S HN 0.576 nan 8.310 nan 0.000 0.575 167 P HA 0.156 nan 4.420 nan 0.000 0.264 167 P C -0.095 177.199 177.300 -0.009 0.000 1.193 167 P CA 0.177 63.288 63.100 0.019 0.000 0.763 167 P CB 0.547 32.257 31.700 0.018 0.000 0.810 168 S N 3.319 119.014 115.700 -0.008 0.000 2.549 168 S HA 0.040 4.513 4.470 0.006 0.000 0.286 168 S C 1.174 175.773 174.600 -0.002 0.000 1.314 168 S CA -0.145 58.056 58.200 0.000 0.000 1.062 168 S CB 0.423 63.648 63.200 0.041 0.000 0.865 168 S HN 0.400 nan 8.310 nan 0.000 0.498 169 K N 1.128 121.515 120.400 -0.023 0.000 2.353 169 K HA 0.159 4.483 4.320 0.006 0.000 0.195 169 K C 0.016 176.600 176.600 -0.026 0.000 1.031 169 K CA 0.432 56.710 56.287 -0.015 0.000 1.079 169 K CB 0.430 32.920 32.500 -0.016 0.000 0.857 169 K HN 0.616 nan 8.250 nan 0.000 0.535 170 E N 1.134 121.301 120.200 -0.056 0.000 2.293 170 E HA 0.398 4.752 4.350 0.006 0.000 0.270 170 E C -1.045 175.455 176.600 -0.167 0.000 0.879 170 E CA -0.550 55.797 56.400 -0.088 0.000 0.756 170 E CB 2.558 32.211 29.700 -0.078 0.000 1.208 170 E HN -0.046 nan 8.360 nan 0.000 0.428 171 L N 2.431 123.511 121.223 -0.238 0.000 2.354 171 L HA 0.514 4.857 4.340 0.006 0.000 0.269 171 L C -2.451 174.081 176.870 -0.563 0.000 1.005 171 L CA -2.432 52.110 54.840 -0.497 0.000 0.819 171 L CB 1.823 43.591 42.059 -0.485 0.000 1.311 171 L HN 0.203 nan 8.230 nan 0.000 0.423 172 P HA 0.101 nan 4.420 nan 0.000 0.272 172 P C -1.120 175.934 177.300 -0.410 0.000 1.223 172 P CA -0.350 62.414 63.100 -0.559 0.000 0.784 172 P CB 0.473 31.852 31.700 -0.534 0.000 0.923 173 K N 1.408 121.711 120.400 -0.161 0.000 2.098 173 K HA 0.715 5.039 4.320 0.006 0.000 0.261 173 K C 0.537 177.161 176.600 0.041 0.000 0.987 173 K CA -0.175 56.089 56.287 -0.039 0.000 0.916 173 K CB 0.994 33.476 32.500 -0.030 0.000 1.039 173 K HN 0.869 nan 8.250 nan 0.000 0.455 174 G N 1.096 109.951 108.800 0.092 0.000 2.340 174 G HA2 -0.137 3.827 3.960 0.006 0.000 0.527 174 G HA3 -0.137 3.827 3.960 0.006 0.000 0.527 174 G C -0.304 174.673 174.900 0.129 0.000 1.381 174 G CA -0.848 44.313 45.100 0.103 0.000 1.001 174 G HN 0.594 nan 8.290 nan 0.000 0.626 175 N N -0.432 118.319 118.700 0.084 0.000 2.325 175 N HA 0.168 4.912 4.740 0.006 0.000 0.182 175 N C 0.387 175.927 175.510 0.051 0.000 1.088 175 N CA 0.621 53.706 53.050 0.059 0.000 0.879 175 N CB 0.406 38.914 38.487 0.036 0.000 0.983 175 N HN 0.472 nan 8.380 nan 0.000 0.471 176 K N 1.180 121.625 120.400 0.075 0.000 2.729 176 K HA 0.247 4.570 4.320 0.006 0.000 0.269 176 K C -2.017 174.646 176.600 0.105 0.000 1.065 176 K CA -0.239 56.088 56.287 0.068 0.000 1.000 176 K CB 1.162 33.689 32.500 0.044 0.000 1.283 176 K HN -0.242 nan 8.250 nan 0.000 0.491 177 V N 2.985 122.992 119.914 0.155 0.000 2.448 177 V HA 0.371 4.495 4.120 0.006 0.000 0.295 177 V C -0.101 176.106 176.094 0.189 0.000 1.025 177 V CA -0.638 61.773 62.300 0.185 0.000 0.859 177 V CB 1.802 33.850 31.823 0.374 0.000 0.988 177 V HN 0.719 nan 8.190 nan 0.000 0.431 178 T N 5.057 119.665 114.554 0.090 0.000 2.806 178 T HA 0.590 4.944 4.350 0.006 0.000 0.290 178 T C -0.855 173.887 174.700 0.071 0.000 0.966 178 T CA 0.071 62.253 62.100 0.137 0.000 1.060 178 T CB 0.346 69.265 68.868 0.085 0.000 0.927 178 T HN 0.460 nan 8.240 nan 0.000 0.485 179 Y N 1.717 122.147 120.300 0.217 0.000 2.429 179 Y HA 0.540 5.094 4.550 0.007 0.000 0.342 179 Y C 0.569 176.637 175.900 0.280 0.000 1.004 179 Y CA -1.073 57.183 58.100 0.259 0.000 1.075 179 Y CB 1.766 40.404 38.460 0.296 0.000 1.214 179 Y HN 0.354 nan 8.280 nan 0.000 0.455 180 K N 1.512 122.130 120.400 0.365 0.000 2.375 180 K HA 0.829 5.153 4.320 0.006 0.000 0.249 180 K C -0.319 176.467 176.600 0.310 0.000 0.942 180 K CA -0.812 55.651 56.287 0.292 0.000 0.806 180 K CB 2.627 35.233 32.500 0.177 0.000 1.227 180 K HN 0.876 nan 8.250 nan 0.000 0.430 181 G N 0.264 109.249 108.800 0.308 0.000 2.565 181 G HA2 0.299 4.263 3.960 0.006 0.000 0.142 181 G HA3 0.299 4.263 3.960 0.006 0.000 0.142 181 G C -1.043 174.046 174.900 0.314 0.000 1.181 181 G CA -0.275 45.007 45.100 0.302 0.000 1.066 181 G HN 0.599 nan 8.290 nan 0.000 0.530 182 T N -1.941 112.825 114.554 0.353 0.000 2.858 182 T HA 0.800 5.153 4.350 0.006 0.000 0.285 182 T C -0.927 174.118 174.700 0.576 0.000 1.052 182 T CA -0.339 61.993 62.100 0.387 0.000 1.009 182 T CB 2.427 71.428 68.868 0.223 0.000 1.241 182 T HN 1.590 nan 8.240 nan 0.000 0.542 183 W N -0.415 121.065 121.300 0.301 0.000 3.047 183 W HA 0.799 5.462 4.660 0.005 0.000 0.341 183 W C -1.903 174.768 176.519 0.254 0.000 1.225 183 W CA -0.922 56.610 57.345 0.313 0.000 1.150 183 W CB 0.598 30.274 29.460 0.360 0.000 1.470 183 W HN 0.714 nan 8.180 nan 0.000 0.578 184 D N 0.537 121.055 120.400 0.197 0.000 2.599 184 D HA 0.621 5.265 4.640 0.006 0.000 0.252 184 D C -1.505 174.846 176.300 0.085 0.000 1.232 184 D CA -0.095 53.856 54.000 -0.082 0.000 0.819 184 D CB 3.058 43.871 40.800 0.022 0.000 1.401 184 D HN 0.336 nan 8.370 nan 0.000 0.429 185 F N -1.716 118.175 119.950 -0.098 0.000 2.741 185 F HA 0.615 5.146 4.527 0.006 0.000 0.311 185 F C -1.233 174.572 175.800 0.008 0.000 1.149 185 F CA -0.743 57.242 58.000 -0.023 0.000 0.930 185 F CB 1.849 40.900 39.000 0.086 0.000 1.312 185 F HN 0.120 nan 8.300 nan 0.000 0.450 186 T N 1.077 115.798 114.554 0.277 0.000 2.893 186 T HA 0.637 4.991 4.350 0.006 0.000 0.293 186 T C -0.510 174.328 174.700 0.230 0.000 1.027 186 T CA 0.003 62.211 62.100 0.180 0.000 0.988 186 T CB 1.248 70.172 68.868 0.095 0.000 1.043 186 T HN 1.226 nan 8.240 nan 0.000 0.461 187 S N 3.379 119.141 115.700 0.105 0.000 2.671 187 S HA 0.571 5.044 4.470 0.006 0.000 0.272 187 S C 0.072 174.712 174.600 0.067 0.000 1.174 187 S CA -0.585 57.624 58.200 0.015 0.000 1.004 187 S CB 0.541 63.630 63.200 -0.185 0.000 1.077 187 S HN 0.864 nan 8.310 nan 0.000 0.553 188 D N -0.568 119.897 120.400 0.108 0.000 2.511 188 D HA 0.453 5.096 4.640 0.006 0.000 0.276 188 D C -0.564 175.832 176.300 0.161 0.000 1.220 188 D CA -0.759 53.317 54.000 0.126 0.000 1.077 188 D CB 0.133 41.020 40.800 0.145 0.000 1.126 188 D HN 0.362 nan 8.370 nan 0.000 0.583 189 V N -0.599 119.378 119.914 0.104 0.000 2.495 189 V HA 0.457 4.580 4.120 0.006 0.000 0.298 189 V C -0.291 175.780 176.094 -0.038 0.000 1.031 189 V CA -0.659 61.688 62.300 0.079 0.000 0.871 189 V CB 1.359 33.184 31.823 0.003 0.000 0.988 189 V HN 0.468 nan 8.190 nan 0.000 0.432 190 K N 1.725 122.037 120.400 -0.147 0.000 2.553 190 K HA 0.307 4.630 4.320 0.006 0.000 0.250 190 K C 0.760 177.225 176.600 -0.226 0.000 0.953 190 K CA -0.302 55.766 56.287 -0.365 0.000 0.800 190 K CB 2.129 34.090 32.500 -0.898 0.000 1.243 190 K HN 0.793 nan 8.250 nan 0.000 0.435 191 T N -2.388 112.082 114.554 -0.140 0.000 2.929 191 T HA -0.172 4.181 4.350 0.006 0.000 0.271 191 T C 1.650 176.309 174.700 -0.067 0.000 1.085 191 T CA 1.672 63.728 62.100 -0.073 0.000 1.125 191 T CB -0.215 68.618 68.868 -0.057 0.000 0.874 191 T HN 0.507 nan 8.240 nan 0.000 0.494 192 S N -0.422 115.197 115.700 -0.135 0.000 2.522 192 S HA 0.055 4.528 4.470 0.006 0.000 0.227 192 S C 0.313 174.907 174.600 -0.010 0.000 0.986 192 S CA -0.513 57.632 58.200 -0.091 0.000 0.929 192 S CB -0.866 62.260 63.200 -0.125 0.000 0.769 192 S HN 0.459 nan 8.310 nan 0.000 0.529 193 Y N 2.935 123.224 120.300 -0.019 0.000 2.620 193 Y HA 0.252 4.805 4.550 0.006 0.000 0.330 193 Y C 0.738 176.638 175.900 -0.001 0.000 1.186 193 Y CA -0.776 57.314 58.100 -0.016 0.000 1.467 193 Y CB 0.162 38.597 38.460 -0.041 0.000 1.262 193 Y HN 0.262 nan 8.280 nan 0.000 0.550 194 E N 5.332 125.653 120.200 0.202 0.000 2.916 194 E HA 0.253 4.606 4.350 0.006 0.000 0.217 194 E C -0.834 175.832 176.600 0.111 0.000 1.100 194 E CA -0.228 56.246 56.400 0.123 0.000 0.891 194 E CB 0.427 30.182 29.700 0.092 0.000 1.311 194 E HN 0.571 nan 8.360 nan 0.000 0.421 195 L N 0.970 122.258 121.223 0.108 0.000 2.379 195 L HA 0.434 4.777 4.340 0.006 0.000 0.269 195 L C 0.814 177.808 176.870 0.207 0.000 1.084 195 L CA -0.683 54.247 54.840 0.150 0.000 0.802 195 L CB 0.945 43.084 42.059 0.132 0.000 1.175 195 L HN 0.182 nan 8.230 nan 0.000 0.448 196 S N -0.739 115.089 115.700 0.215 0.000 2.578 196 S HA 0.752 5.226 4.470 0.006 0.000 0.301 196 S C 0.610 175.266 174.600 0.093 0.000 1.091 196 S CA -0.052 58.235 58.200 0.144 0.000 1.032 196 S CB 1.767 65.013 63.200 0.076 0.000 1.064 196 S HN 1.076 nan 8.310 nan 0.000 0.508 197 G N 0.006 108.802 108.800 -0.006 0.000 2.175 197 G HA2 -0.186 3.778 3.960 0.006 0.000 0.244 197 G HA3 -0.186 3.778 3.960 0.006 0.000 0.244 197 G C -0.346 174.344 174.900 -0.349 0.000 0.982 197 G CA -0.186 44.800 45.100 -0.191 0.000 0.641 197 G HN 0.622 nan 8.290 nan 0.000 0.527 198 F N 1.848 121.832 119.950 0.057 0.000 2.480 198 F HA 0.687 5.218 4.527 0.006 0.000 0.329 198 F C 1.042 176.846 175.800 0.006 0.000 1.091 198 F CA -0.329 57.697 58.000 0.044 0.000 0.972 198 F CB 1.884 40.918 39.000 0.055 0.000 1.150 198 F HN 0.248 nan 8.300 nan 0.000 0.467 199 S N 0.204 116.006 115.700 0.171 0.000 2.617 199 S HA 0.105 4.579 4.470 0.006 0.000 0.259 199 S C 0.573 175.216 174.600 0.072 0.000 1.301 199 S CA -0.640 57.606 58.200 0.076 0.000 0.984 199 S CB 0.669 63.886 63.200 0.028 0.000 0.954 199 S HN 0.596 nan 8.310 nan 0.000 0.572 200 D N 0.788 121.211 120.400 0.037 0.000 2.351 200 D HA 0.053 4.696 4.640 0.006 0.000 0.216 200 D C 1.797 178.102 176.300 0.008 0.000 0.968 200 D CA 1.179 55.193 54.000 0.024 0.000 0.899 200 D CB -0.618 40.191 40.800 0.016 0.000 0.907 200 D HN 0.687 nan 8.370 nan 0.000 0.514 201 A N -0.015 122.807 122.820 0.003 0.000 2.167 201 A HA 0.359 4.683 4.320 0.006 0.000 0.214 201 A C 1.310 178.865 177.584 -0.049 0.000 1.151 201 A CA 0.983 53.009 52.037 -0.018 0.000 0.735 201 A CB 0.227 19.213 19.000 -0.022 0.000 0.802 201 A HN 0.206 nan 8.150 nan 0.000 0.467 202 G N 0.470 109.247 108.800 -0.038 0.000 3.532 202 G HA2 0.333 4.296 3.960 0.006 0.000 0.272 202 G HA3 0.333 4.296 3.960 0.006 0.000 0.272 202 G C -0.547 174.291 174.900 -0.104 0.000 3.843 202 G CA 0.092 45.139 45.100 -0.088 0.000 0.482 202 G HN 0.318 nan 8.290 nan 0.000 0.274 203 N N 0.331 118.978 118.700 -0.089 0.000 2.197 203 N HA 0.371 5.114 4.740 0.006 0.000 0.228 203 N C 1.461 176.892 175.510 -0.132 0.000 1.212 203 N CA 0.295 53.284 53.050 -0.103 0.000 0.883 203 N CB 0.893 39.401 38.487 0.036 0.000 1.107 203 N HN 1.453 nan 8.380 nan 0.000 0.519 204 G N 0.492 109.223 108.800 -0.115 0.000 2.213 204 G HA2 -0.331 3.633 3.960 0.006 0.000 0.236 204 G HA3 -0.331 3.633 3.960 0.006 0.000 0.236 204 G C 0.948 175.910 174.900 0.104 0.000 0.991 204 G CA 0.464 45.572 45.100 0.012 0.000 0.629 204 G HN 0.408 nan 8.290 nan 0.000 0.517 205 K N -0.500 119.924 120.400 0.039 0.000 2.099 205 K HA 0.144 4.467 4.320 0.006 0.000 0.203 205 K C 1.881 178.468 176.600 -0.021 0.000 1.047 205 K CA 1.172 57.471 56.287 0.018 0.000 0.963 205 K CB -0.075 32.434 32.500 0.016 0.000 0.759 205 K HN 0.255 nan 8.250 nan 0.000 0.451 206 N N -0.572 118.105 118.700 -0.038 0.000 2.397 206 N HA 0.082 4.826 4.740 0.006 0.000 0.190 206 N C -0.585 174.875 175.510 -0.083 0.000 1.099 206 N CA 0.278 53.286 53.050 -0.070 0.000 0.876 206 N CB 1.278 39.718 38.487 -0.079 0.000 1.143 206 N HN -0.161 nan 8.380 nan 0.000 0.468 207 V N 0.532 120.402 119.914 -0.074 0.000 2.925 207 V HA 0.685 4.808 4.120 0.006 0.000 0.311 207 V C -0.423 175.614 176.094 -0.095 0.000 1.104 207 V CA -1.603 60.644 62.300 -0.089 0.000 0.954 207 V CB 1.799 33.565 31.823 -0.094 0.000 1.022 207 V HN 0.149 nan 8.190 nan 0.000 0.427 208 A N 2.392 125.150 122.820 -0.102 0.000 2.483 208 A HA 0.658 4.982 4.320 0.006 0.000 0.238 208 A C 0.654 178.117 177.584 -0.202 0.000 1.070 208 A CA 0.511 52.480 52.037 -0.114 0.000 0.770 208 A CB 0.191 19.142 19.000 -0.081 0.000 1.008 208 A HN 1.630 nan 8.150 nan 0.000 0.497 209 A N 1.895 124.520 122.820 -0.324 0.000 2.409 209 A HA 0.575 4.899 4.320 0.006 0.000 0.267 209 A C 0.735 178.162 177.584 -0.261 0.000 1.127 209 A CA 0.528 52.209 52.037 -0.594 0.000 0.795 209 A CB -0.400 17.784 19.000 -1.360 0.000 1.061 209 A HN 1.745 nan 8.150 nan 0.000 0.502 210 T N -1.489 112.945 114.554 -0.200 0.000 2.838 210 T HA 0.496 4.849 4.350 0.006 0.000 0.292 210 T C 0.953 175.179 174.700 -0.789 0.000 1.113 210 T CA 0.075 61.905 62.100 -0.450 0.000 1.008 210 T CB 1.022 69.626 68.868 -0.440 0.000 1.259 210 T HN 0.994 nan 8.240 nan 0.000 0.520 211 S N -0.079 114.697 115.700 -1.540 0.000 2.507 211 S HA 0.003 4.477 4.470 0.006 0.000 0.235 211 S C 1.759 176.062 174.600 -0.495 0.000 0.988 211 S CA 0.353 57.870 58.200 -1.138 0.000 0.944 211 S CB -0.992 61.501 63.200 -1.178 0.000 0.762 211 S HN 0.631 nan 8.310 nan 0.000 0.526 212 I N 2.472 122.645 120.570 -0.661 0.000 2.286 212 I HA -0.111 4.062 4.170 0.006 0.000 0.245 212 I C 2.625 178.539 176.117 -0.338 0.000 1.104 212 I CA 1.394 62.279 61.300 -0.692 0.000 1.397 212 I CB -0.310 37.052 38.000 -1.063 0.000 1.072 212 I HN 0.480 nan 8.210 nan 0.000 0.417 213 S N -1.452 114.137 115.700 -0.185 0.000 2.535 213 S HA 0.050 4.524 4.470 0.006 0.000 0.214 213 S C 0.677 175.374 174.600 0.163 0.000 0.980 213 S CA -0.420 57.778 58.200 -0.003 0.000 0.907 213 S CB -0.265 62.952 63.200 0.028 0.000 0.790 213 S HN 0.218 nan 8.310 nan 0.000 0.510 214 D N 3.344 123.865 120.400 0.202 0.000 2.488 214 D HA 0.075 4.719 4.640 0.006 0.000 0.238 214 D C -0.185 176.090 176.300 -0.042 0.000 1.138 214 D CA 0.253 54.264 54.000 0.017 0.000 0.873 214 D CB 0.268 41.196 40.800 0.212 0.000 1.183 214 D HN 0.267 nan 8.370 nan 0.000 0.458 215 N N 3.209 121.835 118.700 -0.123 0.000 2.895 215 N HA 0.148 4.892 4.740 0.006 0.000 0.277 215 N C -0.874 174.621 175.510 -0.025 0.000 1.185 215 N CA -0.430 52.577 53.050 -0.072 0.000 1.106 215 N CB -0.172 38.253 38.487 -0.103 0.000 1.422 215 N HN 0.186 nan 8.380 nan 0.000 0.521 216 V N 0.306 120.210 119.914 -0.016 0.000 3.166 216 V HA 0.587 4.710 4.120 0.006 0.000 0.317 216 V C 0.310 176.424 176.094 0.034 0.000 1.136 216 V CA -1.429 60.848 62.300 -0.039 0.000 1.035 216 V CB 1.272 32.955 31.823 -0.234 0.000 1.110 216 V HN 0.417 nan 8.190 nan 0.000 0.450 217 N N 1.168 119.863 118.700 -0.008 0.000 2.431 217 N HA 0.248 4.991 4.740 0.006 0.000 0.265 217 N C 0.611 176.098 175.510 -0.039 0.000 1.184 217 N CA 0.228 53.267 53.050 -0.018 0.000 0.943 217 N CB 0.488 38.948 38.487 -0.044 0.000 1.080 217 N HN 0.712 nan 8.380 nan 0.000 0.477 218 R N 1.497 121.975 120.500 -0.036 0.000 2.344 218 R HA 0.096 4.439 4.340 0.006 0.000 0.209 218 R C -0.313 175.928 176.300 -0.098 0.000 0.886 218 R CA 0.562 56.630 56.100 -0.053 0.000 1.040 218 R CB 0.434 30.715 30.300 -0.031 0.000 1.114 218 R HN 0.633 nan 8.270 nan 0.000 0.547 219 D N -1.518 118.765 120.400 -0.196 0.000 2.556 219 D HA 0.056 4.700 4.640 0.006 0.000 0.237 219 D C -0.143 175.902 176.300 -0.424 0.000 1.296 219 D CA -0.221 53.603 54.000 -0.293 0.000 0.807 219 D CB 0.133 40.741 40.800 -0.320 0.000 1.084 219 D HN -0.000 nan 8.370 nan 0.000 0.510 220 H N 1.198 120.232 119.070 -0.060 0.000 2.539 220 H HA 0.380 4.940 4.556 0.006 0.000 0.332 220 H C -0.025 175.271 175.328 -0.054 0.000 1.031 220 H CA -0.616 55.394 56.048 -0.064 0.000 1.206 220 H CB 1.408 31.113 29.762 -0.096 0.000 1.446 220 H HN -0.038 nan 8.280 nan 0.000 0.496 221 K N 1.505 121.947 120.400 0.069 0.000 2.319 221 K HA 0.165 4.489 4.320 0.006 0.000 0.265 221 K C 0.185 176.796 176.600 0.019 0.000 1.000 221 K CA -0.555 55.749 56.287 0.028 0.000 0.943 221 K CB 1.007 33.519 32.500 0.019 0.000 0.950 221 K HN 0.179 nan 8.250 nan 0.000 0.485 222 V N 2.133 122.049 119.914 0.003 0.000 2.694 222 V HA 0.026 4.149 4.120 0.006 0.000 0.306 222 V C 1.493 177.579 176.094 -0.013 0.000 1.054 222 V CA 1.892 64.185 62.300 -0.011 0.000 1.161 222 V CB 0.244 32.058 31.823 -0.015 0.000 0.916 222 V HN 1.153 nan 8.190 nan 0.000 0.490 223 G N 3.263 112.050 108.800 -0.023 0.000 2.279 223 G HA2 -0.225 3.738 3.960 0.006 0.000 0.223 223 G HA3 -0.225 3.738 3.960 0.006 0.000 0.223 223 G C 0.315 175.198 174.900 -0.028 0.000 1.015 223 G CA 0.244 45.330 45.100 -0.024 0.000 0.621 223 G HN 0.801 nan 8.290 nan 0.000 0.506 224 E N 1.255 121.439 120.200 -0.027 0.000 2.422 224 E HA 0.432 4.786 4.350 0.006 0.000 0.260 224 E C -0.048 176.511 176.600 -0.067 0.000 1.108 224 E CA 0.037 56.414 56.400 -0.038 0.000 0.943 224 E CB 0.285 29.969 29.700 -0.026 0.000 0.961 224 E HN 0.284 nan 8.360 nan 0.000 0.443 225 K N 3.431 123.787 120.400 -0.074 0.000 2.323 225 K HA 0.327 4.650 4.320 0.006 0.000 0.259 225 K C -1.246 175.284 176.600 -0.117 0.000 0.947 225 K CA -0.864 55.371 56.287 -0.087 0.000 0.819 225 K CB 1.210 33.674 32.500 -0.061 0.000 1.109 225 K HN 0.315 nan 8.250 nan 0.000 0.429 226 L N 2.450 123.583 121.223 -0.150 0.000 2.295 226 L HA 0.335 4.679 4.340 0.006 0.000 0.281 226 L C 0.922 177.726 176.870 -0.110 0.000 1.018 226 L CA 0.181 54.922 54.840 -0.166 0.000 0.841 226 L CB 1.002 42.897 42.059 -0.273 0.000 1.218 226 L HN 1.002 nan 8.230 nan 0.000 0.424 227 G N 2.950 111.703 108.800 -0.078 0.000 2.556 227 G HA2 -0.360 3.603 3.960 0.006 0.000 0.283 227 G HA3 -0.360 3.603 3.960 0.006 0.000 0.283 227 G C 0.309 175.176 174.900 -0.054 0.000 1.177 227 G CA 0.501 45.568 45.100 -0.055 0.000 0.978 227 G HN 0.592 nan 8.290 nan 0.000 0.554 228 D N 1.732 122.104 120.400 -0.047 0.000 2.491 228 D HA 0.281 4.925 4.640 0.006 0.000 0.228 228 D C 0.038 176.308 176.300 -0.051 0.000 1.183 228 D CA -0.221 53.752 54.000 -0.044 0.000 0.827 228 D CB -0.006 40.774 40.800 -0.033 0.000 0.989 228 D HN 0.230 nan 8.370 nan 0.000 0.494 229 N N 1.571 120.232 118.700 -0.066 0.000 2.439 229 N HA 0.133 4.876 4.740 0.006 0.000 0.249 229 N C -0.420 175.038 175.510 -0.086 0.000 1.003 229 N CA -0.097 52.908 53.050 -0.075 0.000 0.942 229 N CB 1.027 39.461 38.487 -0.087 0.000 1.115 229 N HN 0.210 nan 8.380 nan 0.000 0.505 230 E N 0.568 120.725 120.200 -0.071 0.000 2.338 230 E HA 0.174 4.528 4.350 0.006 0.000 0.272 230 E C -0.179 176.375 176.600 -0.077 0.000 1.029 230 E CA -0.462 55.897 56.400 -0.069 0.000 0.872 230 E CB 1.454 31.122 29.700 -0.053 0.000 1.015 230 E HN 0.172 nan 8.360 nan 0.000 0.417 231 V N 4.970 124.837 119.914 -0.078 0.000 2.439 231 V HA -0.023 4.101 4.120 0.006 0.000 0.271 231 V C 1.094 177.155 176.094 -0.056 0.000 1.040 231 V CA 0.134 62.392 62.300 -0.069 0.000 1.002 231 V CB 0.691 32.482 31.823 -0.052 0.000 1.000 231 V HN 0.645 nan 8.190 nan 0.000 0.477 232 K N 3.432 123.796 120.400 -0.060 0.000 2.308 232 K HA 0.305 4.628 4.320 0.006 0.000 0.197 232 K C 0.748 177.306 176.600 -0.069 0.000 1.049 232 K CA 0.666 56.913 56.287 -0.067 0.000 0.991 232 K CB 0.965 33.419 32.500 -0.076 0.000 0.836 232 K HN 0.776 nan 8.250 nan 0.000 0.500 233 G N 0.258 109.024 108.800 -0.056 0.000 2.646 233 G HA2 0.420 4.384 3.960 0.006 0.000 0.291 233 G HA3 0.420 4.384 3.960 0.006 0.000 0.291 233 G C -1.653 173.229 174.900 -0.030 0.000 1.445 233 G CA -0.582 44.491 45.100 -0.045 0.000 0.814 233 G HN -0.142 nan 8.290 nan 0.000 0.495 234 V N 1.445 121.349 119.914 -0.016 0.000 2.459 234 V HA 0.670 4.794 4.120 0.006 0.000 0.295 234 V C 1.293 177.363 176.094 -0.040 0.000 1.029 234 V CA 0.803 63.090 62.300 -0.022 0.000 0.874 234 V CB 0.441 32.260 31.823 -0.008 0.000 0.985 234 V HN 2.400 nan 8.190 nan 0.000 0.438 235 A N 4.603 127.358 122.820 -0.107 0.000 5.324 235 A HA -0.291 4.032 4.320 0.006 0.000 0.337 235 A C 0.214 177.577 177.584 -0.367 0.000 1.730 235 A CA 1.921 53.800 52.037 -0.263 0.000 0.711 235 A CB -1.530 17.404 19.000 -0.111 0.000 1.434 235 A HN 1.108 nan 8.150 nan 0.000 0.400 236 H N 0.208 119.280 119.070 0.004 0.000 2.638 236 H HA 0.571 5.130 4.556 0.006 0.000 0.303 236 H C 0.162 175.637 175.328 0.244 0.000 1.034 236 H CA 0.271 56.311 56.048 -0.013 0.000 1.225 236 H CB 1.193 30.569 29.762 -0.644 0.000 1.394 236 H HN 0.871 nan 8.280 nan 0.000 0.477 237 S N 2.124 118.143 115.700 0.531 0.000 2.593 237 S HA 0.724 5.198 4.470 0.006 0.000 0.297 237 S C -0.018 174.920 174.600 0.563 0.000 1.112 237 S CA -0.881 57.593 58.200 0.457 0.000 1.043 237 S CB 1.766 65.118 63.200 0.252 0.000 1.054 237 S HN 0.587 nan 8.310 nan 0.000 0.516 238 S N 0.269 116.199 115.700 0.383 0.000 2.542 238 S HA 0.728 5.201 4.470 0.006 0.000 0.293 238 S C -1.107 173.514 174.600 0.035 0.000 1.089 238 S CA -0.739 57.547 58.200 0.143 0.000 0.961 238 S CB 1.675 65.010 63.200 0.225 0.000 1.062 238 S HN 0.943 nan 8.310 nan 0.000 0.483 239 E N 0.977 121.013 120.200 -0.274 0.000 2.308 239 E HA 0.619 4.973 4.350 0.006 0.000 0.275 239 E C -1.930 174.346 176.600 -0.540 0.000 0.890 239 E CA -0.714 55.583 56.400 -0.172 0.000 0.754 239 E CB 1.302 31.011 29.700 0.015 0.000 1.207 239 E HN 0.633 nan 8.360 nan 0.000 0.426 240 F N 1.373 121.361 119.950 0.063 0.000 2.563 240 F HA 0.688 5.218 4.527 0.005 0.000 0.316 240 F C -0.077 175.758 175.800 0.059 0.000 1.076 240 F CA -0.901 57.096 58.000 -0.005 0.000 0.921 240 F CB 2.296 41.246 39.000 -0.083 0.000 1.209 240 F HN 0.451 nan 8.300 nan 0.000 0.462 241 A N 2.352 125.271 122.820 0.165 0.000 2.285 241 A HA 0.726 5.050 4.320 0.006 0.000 0.310 241 A C -1.291 176.315 177.584 0.037 0.000 1.266 241 A CA -0.628 51.472 52.037 0.106 0.000 0.832 241 A CB 0.505 19.529 19.000 0.040 0.000 1.163 241 A HN 0.536 nan 8.150 nan 0.000 0.499 242 V N 2.894 122.824 119.914 0.027 0.000 2.370 242 V HA 0.257 4.380 4.120 0.006 0.000 0.279 242 V C -0.293 175.646 176.094 -0.259 0.000 1.029 242 V CA -0.461 61.702 62.300 -0.228 0.000 0.870 242 V CB 1.583 33.108 31.823 -0.495 0.000 0.984 242 V HN 0.862 nan 8.190 nan 0.000 0.451 243 D N 3.909 124.166 120.400 -0.238 0.000 2.499 243 D HA 0.264 4.907 4.640 0.006 0.000 0.225 243 D C 0.640 176.870 176.300 -0.117 0.000 1.124 243 D CA -0.340 53.594 54.000 -0.110 0.000 0.938 243 D CB 0.488 41.256 40.800 -0.053 0.000 1.014 243 D HN 0.346 nan 8.370 nan 0.000 0.517 244 F N 1.070 121.022 119.950 0.003 0.000 2.186 244 F HA -0.109 4.422 4.527 0.007 0.000 0.299 244 F C 1.983 177.774 175.800 -0.015 0.000 1.090 244 F CA 0.798 58.781 58.000 -0.028 0.000 1.307 244 F CB 0.016 38.978 39.000 -0.064 0.000 1.019 244 F HN 0.271 nan 8.300 nan 0.000 0.489 245 D N -0.391 120.109 120.400 0.166 0.000 2.178 245 D HA -0.142 4.501 4.640 0.006 0.000 0.201 245 D C 1.483 177.819 176.300 0.060 0.000 0.980 245 D CA 1.089 55.145 54.000 0.093 0.000 0.842 245 D CB -0.378 40.462 40.800 0.067 0.000 0.948 245 D HN 0.226 nan 8.370 nan 0.000 0.472 246 N N 0.457 119.183 118.700 0.043 0.000 2.230 246 N HA -0.014 4.730 4.740 0.006 0.000 0.202 246 N C -0.207 175.318 175.510 0.024 0.000 1.119 246 N CA 0.061 53.126 53.050 0.025 0.000 0.851 246 N CB 0.552 39.046 38.487 0.010 0.000 0.990 246 N HN -0.062 nan 8.380 nan 0.000 0.497 247 K N 0.346 120.768 120.400 0.036 0.000 3.096 247 K HA -0.183 4.140 4.320 0.006 0.000 0.266 247 K C -0.482 176.127 176.600 0.015 0.000 1.043 247 K CA 0.879 57.194 56.287 0.046 0.000 0.758 247 K CB -1.645 30.894 32.500 0.066 0.000 1.260 247 K HN 0.429 nan 8.250 nan 0.000 0.481 248 K N -0.391 119.986 120.400 -0.038 0.000 2.480 248 K HA 0.730 5.054 4.320 0.006 0.000 0.258 248 K C -0.460 176.067 176.600 -0.121 0.000 0.990 248 K CA -1.146 55.109 56.287 -0.053 0.000 0.857 248 K CB 1.560 34.037 32.500 -0.038 0.000 1.384 248 K HN 0.065 nan 8.250 nan 0.000 0.446 249 L N -2.349 118.801 121.223 -0.122 0.000 2.540 249 L HA 0.706 5.049 4.340 0.006 0.000 0.256 249 L C -0.700 176.107 176.870 -0.106 0.000 1.001 249 L CA -0.516 54.233 54.840 -0.151 0.000 0.843 249 L CB 1.722 43.620 42.059 -0.269 0.000 1.436 249 L HN 0.782 nan 8.230 nan 0.000 0.410 250 T N -1.971 112.542 114.554 -0.069 0.000 2.864 250 T HA 1.036 5.390 4.350 0.006 0.000 0.289 250 T C -0.126 174.547 174.700 -0.045 0.000 1.082 250 T CA -0.340 61.718 62.100 -0.070 0.000 1.009 250 T CB 1.673 70.495 68.868 -0.077 0.000 1.234 250 T HN 1.655 nan 8.240 nan 0.000 0.526 251 G N -0.451 108.249 108.800 -0.168 0.000 2.495 251 G HA2 0.573 4.536 3.960 0.006 0.000 0.294 251 G HA3 0.573 4.536 3.960 0.006 0.000 0.294 251 G C -1.671 172.938 174.900 -0.486 0.000 1.397 251 G CA -0.809 44.045 45.100 -0.408 0.000 0.790 251 G HN 0.881 nan 8.290 nan 0.000 0.486 252 S N -0.885 114.428 115.700 -0.645 0.000 2.540 252 S HA 0.707 5.180 4.470 0.006 0.000 0.275 252 S C -0.906 173.243 174.600 -0.751 0.000 1.123 252 S CA -0.557 57.263 58.200 -0.632 0.000 0.907 252 S CB 1.479 64.362 63.200 -0.528 0.000 1.081 252 S HN 0.599 nan 8.310 nan 0.000 0.476 253 L N 2.880 123.608 121.223 -0.825 0.000 2.362 253 L HA 0.628 4.971 4.340 0.006 0.000 0.275 253 L C -1.533 174.965 176.870 -0.620 0.000 0.998 253 L CA -0.744 53.593 54.840 -0.839 0.000 0.820 253 L CB 1.059 42.244 42.059 -1.457 0.000 1.270 253 L HN 0.633 nan 8.230 nan 0.000 0.415 254 Y N 1.361 121.732 120.300 0.119 0.000 2.468 254 Y HA 0.545 5.098 4.550 0.006 0.000 0.342 254 Y C -0.043 176.146 175.900 0.482 0.000 1.021 254 Y CA -0.767 57.466 58.100 0.221 0.000 1.079 254 Y CB 2.080 40.606 38.460 0.110 0.000 1.226 254 Y HN 0.457 nan 8.280 nan 0.000 0.460 255 R N 2.688 123.448 120.500 0.434 0.000 2.295 255 R HA 0.374 4.718 4.340 0.006 0.000 0.324 255 R C -1.441 174.925 176.300 0.109 0.000 0.968 255 R CA -0.534 55.722 56.100 0.261 0.000 0.837 255 R CB 0.453 30.855 30.300 0.170 0.000 1.133 255 R HN 0.745 nan 8.270 nan 0.000 0.450 256 N N 3.220 121.922 118.700 0.003 0.000 2.546 256 N HA 0.141 4.885 4.740 0.006 0.000 0.238 256 N C -0.061 175.417 175.510 -0.052 0.000 0.984 256 N CA -0.178 52.859 53.050 -0.021 0.000 0.935 256 N CB 1.892 40.361 38.487 -0.030 0.000 1.122 256 N HN 0.753 nan 8.380 nan 0.000 0.510 257 G N 0.869 109.655 108.800 -0.023 0.000 2.732 257 G HA2 -0.058 3.906 3.960 0.006 0.000 0.244 257 G HA3 -0.058 3.906 3.960 0.006 0.000 0.244 257 G C -0.240 174.679 174.900 0.031 0.000 1.226 257 G CA -0.193 44.908 45.100 0.002 0.000 0.860 257 G HN 0.536 nan 8.290 nan 0.000 0.583 258 Y N 0.004 120.276 120.300 -0.046 0.000 2.597 258 Y HA 0.324 4.877 4.550 0.006 0.000 0.336 258 Y C 0.397 176.292 175.900 -0.008 0.000 1.216 258 Y CA 0.091 58.179 58.100 -0.020 0.000 1.463 258 Y CB 0.460 38.907 38.460 -0.022 0.000 1.303 258 Y HN 0.399 nan 8.280 nan 0.000 0.576 259 I N 6.369 126.548 120.570 -0.651 0.000 2.533 259 I HA 0.387 4.560 4.170 0.006 0.000 0.290 259 I C -1.514 174.277 176.117 -0.544 0.000 1.056 259 I CA -0.668 60.383 61.300 -0.416 0.000 1.057 259 I CB 1.286 39.136 38.000 -0.249 0.000 1.240 259 I HN 0.737 nan 8.210 nan 0.000 0.423 260 N N 4.360 122.898 118.700 -0.270 0.000 2.966 260 N HA 0.473 5.217 4.740 0.006 0.000 0.314 260 N C 0.234 175.668 175.510 -0.127 0.000 1.397 260 N CA -0.676 52.277 53.050 -0.162 0.000 0.776 260 N CB 1.528 40.031 38.487 0.026 0.000 1.576 260 N HN 0.604 nan 8.380 nan 0.000 0.592 261 R N -0.383 120.068 120.500 -0.082 0.000 2.275 261 R HA 0.245 4.588 4.340 0.006 0.000 0.199 261 R C -0.087 176.194 176.300 -0.031 0.000 0.989 261 R CA 0.748 56.810 56.100 -0.063 0.000 1.016 261 R CB -0.091 30.178 30.300 -0.052 0.000 0.918 261 R HN 0.261 nan 8.270 nan 0.000 0.473 262 N N 1.087 119.783 118.700 -0.008 0.000 2.353 262 N HA 0.003 4.746 4.740 0.006 0.000 0.185 262 N C -0.516 175.002 175.510 0.014 0.000 1.098 262 N CA 0.489 53.544 53.050 0.010 0.000 0.872 262 N CB 0.717 39.223 38.487 0.031 0.000 0.970 262 N HN 0.269 nan 8.380 nan 0.000 0.467 263 K N 0.475 120.878 120.400 0.005 0.000 2.656 263 K HA 0.484 4.807 4.320 0.006 0.000 0.253 263 K C -1.284 175.305 176.600 -0.019 0.000 1.002 263 K CA -0.492 55.803 56.287 0.014 0.000 0.880 263 K CB 1.450 33.992 32.500 0.070 0.000 1.232 263 K HN -0.077 nan 8.250 nan 0.000 0.456 264 A N 3.166 125.973 122.820 -0.022 0.000 2.466 264 A HA 0.090 4.414 4.320 0.006 0.000 0.238 264 A C -0.143 177.422 177.584 -0.032 0.000 1.074 264 A CA -0.065 51.950 52.037 -0.036 0.000 0.774 264 A CB 0.417 19.399 19.000 -0.029 0.000 1.015 264 A HN 0.819 nan 8.150 nan 0.000 0.498 265 Q N 0.097 119.868 119.800 -0.048 0.000 2.304 265 Q HA 0.281 4.624 4.340 0.006 0.000 0.260 265 Q C -0.543 175.442 176.000 -0.025 0.000 0.965 265 Q CA -0.145 55.632 55.803 -0.043 0.000 0.898 265 Q CB 0.546 29.247 28.738 -0.061 0.000 1.196 265 Q HN 0.656 nan 8.270 nan 0.000 0.402 266 E N 3.208 123.401 120.200 -0.011 0.000 2.081 266 E HA 0.275 4.629 4.350 0.006 0.000 0.281 266 E C -1.685 174.914 176.600 -0.002 0.000 0.986 266 E CA -0.507 55.889 56.400 -0.006 0.000 0.796 266 E CB 1.149 30.848 29.700 -0.001 0.000 1.085 266 E HN 0.369 nan 8.360 nan 0.000 0.398 267 V N 5.404 125.318 119.914 0.001 0.000 2.350 267 V HA 0.439 4.562 4.120 0.006 0.000 0.276 267 V C -0.065 176.071 176.094 0.069 0.000 1.028 267 V CA -0.386 61.929 62.300 0.026 0.000 0.860 267 V CB 1.204 33.016 31.823 -0.018 0.000 0.990 267 V HN 0.869 nan 8.190 nan 0.000 0.453 268 T N 1.751 116.367 114.554 0.103 0.000 2.841 268 T HA 0.500 4.853 4.350 0.006 0.000 0.283 268 T C -0.595 174.171 174.700 0.109 0.000 1.000 268 T CA -0.911 61.237 62.100 0.080 0.000 0.977 268 T CB 1.748 70.616 68.868 -0.001 0.000 0.979 268 T HN 0.530 nan 8.240 nan 0.000 0.446 269 K N 1.939 122.352 120.400 0.022 0.000 2.312 269 K HA 0.227 4.551 4.320 0.006 0.000 0.287 269 K C 0.776 177.209 176.600 -0.279 0.000 1.062 269 K CA -0.808 55.329 56.287 -0.249 0.000 0.934 269 K CB 0.440 32.734 32.500 -0.343 0.000 1.027 269 K HN 0.477 nan 8.250 nan 0.000 0.478 270 R N 2.647 122.942 120.500 -0.341 0.000 2.156 270 R HA 0.063 4.407 4.340 0.006 0.000 0.207 270 R C -0.083 175.813 176.300 -0.673 0.000 1.040 270 R CA 0.838 56.663 56.100 -0.457 0.000 1.013 270 R CB 0.149 30.221 30.300 -0.380 0.000 0.931 270 R HN 0.542 nan 8.270 nan 0.000 0.465 271 Y N -1.143 118.871 120.300 -0.477 0.000 2.544 271 Y HA 0.293 4.847 4.550 0.006 0.000 0.342 271 Y C -0.314 175.295 175.900 -0.485 0.000 1.062 271 Y CA -0.648 57.181 58.100 -0.452 0.000 1.023 271 Y CB 2.236 40.384 38.460 -0.520 0.000 1.308 271 Y HN -0.272 nan 8.280 nan 0.000 0.457 272 S N 2.974 118.557 115.700 -0.196 0.000 2.549 272 S HA 0.739 5.213 4.470 0.006 0.000 0.297 272 S C -0.857 173.596 174.600 -0.244 0.000 1.115 272 S CA -0.648 57.405 58.200 -0.245 0.000 1.059 272 S CB 0.939 64.025 63.200 -0.190 0.000 1.046 272 S HN 0.414 nan 8.310 nan 0.000 0.506 273 I N 2.294 122.704 120.570 -0.266 0.000 2.608 273 I HA 0.441 4.615 4.170 0.006 0.000 0.295 273 I C -0.496 175.523 176.117 -0.164 0.000 1.049 273 I CA -0.589 60.563 61.300 -0.246 0.000 1.063 273 I CB 2.122 39.955 38.000 -0.278 0.000 1.248 273 I HN 0.723 nan 8.210 nan 0.000 0.424 274 E N 5.486 125.606 120.200 -0.133 0.000 2.314 274 E HA 0.889 5.243 4.350 0.006 0.000 0.272 274 E C -1.669 174.895 176.600 -0.061 0.000 0.884 274 E CA -0.998 55.346 56.400 -0.094 0.000 0.753 274 E CB 2.817 32.467 29.700 -0.083 0.000 1.213 274 E HN 0.631 nan 8.360 nan 0.000 0.432 275 A N 2.422 125.214 122.820 -0.047 0.000 2.612 275 A HA 0.519 4.842 4.320 0.006 0.000 0.293 275 A C -1.791 175.806 177.584 0.022 0.000 1.075 275 A CA -0.959 51.087 52.037 0.016 0.000 0.680 275 A CB 1.707 20.761 19.000 0.090 0.000 1.279 275 A HN 0.644 nan 8.150 nan 0.000 0.411 276 D N 0.782 121.225 120.400 0.072 0.000 2.248 276 D HA 0.544 5.187 4.640 0.006 0.000 0.246 276 D C -0.653 175.734 176.300 0.145 0.000 1.027 276 D CA 0.048 54.093 54.000 0.075 0.000 0.853 276 D CB 1.875 42.708 40.800 0.055 0.000 1.243 276 D HN 0.444 nan 8.370 nan 0.000 0.462 277 I N 1.287 121.945 120.570 0.147 0.000 2.331 277 I HA 0.185 4.358 4.170 0.006 0.000 0.292 277 I C 0.087 176.307 176.117 0.172 0.000 0.998 277 I CA 0.012 61.447 61.300 0.225 0.000 1.267 277 I CB 1.244 39.391 38.000 0.245 0.000 1.386 277 I HN 0.029 nan 8.210 nan 0.000 0.476 278 T N 4.523 119.178 114.554 0.169 0.000 2.848 278 T HA 0.581 4.934 4.350 0.006 0.000 0.285 278 T C 0.504 175.290 174.700 0.143 0.000 0.995 278 T CA 0.086 62.265 62.100 0.131 0.000 0.970 278 T CB 1.764 70.689 68.868 0.096 0.000 0.976 278 T HN 1.035 nan 8.240 nan 0.000 0.441 279 G N 4.169 113.052 108.800 0.138 0.000 2.611 279 G HA2 -0.349 3.615 3.960 0.006 0.000 0.301 279 G HA3 -0.349 3.615 3.960 0.006 0.000 0.301 279 G C 0.492 175.500 174.900 0.180 0.000 1.233 279 G CA 0.651 45.837 45.100 0.144 0.000 0.993 279 G HN 1.001 nan 8.290 nan 0.000 0.553 280 N N 0.845 119.662 118.700 0.194 0.000 2.295 280 N HA 0.272 5.015 4.740 0.006 0.000 0.221 280 N C 0.639 176.317 175.510 0.281 0.000 1.129 280 N CA 0.184 53.397 53.050 0.270 0.000 0.836 280 N CB 0.366 38.969 38.487 0.193 0.000 1.040 280 N HN 0.544 nan 8.380 nan 0.000 0.494 281 R N 0.293 120.894 120.500 0.169 0.000 2.856 281 R HA 0.574 4.917 4.340 0.006 0.000 0.258 281 R C -0.626 175.717 176.300 0.072 0.000 1.066 281 R CA -0.727 55.335 56.100 -0.064 0.000 1.045 281 R CB 0.607 30.812 30.300 -0.159 0.000 1.178 281 R HN 0.265 nan 8.270 nan 0.000 0.499 282 F N -1.775 118.145 119.950 -0.050 0.000 2.599 282 F HA 0.722 5.252 4.527 0.006 0.000 0.311 282 F C -0.569 175.217 175.800 -0.022 0.000 1.076 282 F CA -1.238 56.747 58.000 -0.025 0.000 0.937 282 F CB 1.640 40.600 39.000 -0.067 0.000 1.282 282 F HN 0.165 nan 8.300 nan 0.000 0.460 283 R N 1.154 121.762 120.500 0.181 0.000 2.574 283 R HA 0.796 5.140 4.340 0.006 0.000 0.288 283 R C -0.391 175.976 176.300 0.111 0.000 1.004 283 R CA -0.891 55.272 56.100 0.105 0.000 0.895 283 R CB 2.134 32.466 30.300 0.054 0.000 1.191 283 R HN 1.157 nan 8.270 nan 0.000 0.444 284 G N 1.575 110.429 108.800 0.091 0.000 2.619 284 G HA2 0.349 4.313 3.960 0.006 0.000 0.146 284 G HA3 0.349 4.313 3.960 0.006 0.000 0.146 284 G C -1.515 173.369 174.900 -0.027 0.000 1.192 284 G CA -0.610 44.505 45.100 0.025 0.000 1.063 284 G HN 0.309 nan 8.290 nan 0.000 0.538 285 K N -0.633 119.721 120.400 -0.077 0.000 2.482 285 K HA 0.736 5.060 4.320 0.006 0.000 0.257 285 K C -1.119 175.330 176.600 -0.251 0.000 0.969 285 K CA -0.642 55.555 56.287 -0.149 0.000 0.842 285 K CB 2.759 35.177 32.500 -0.136 0.000 1.359 285 K HN 0.770 nan 8.250 nan 0.000 0.441 286 A N 1.836 124.415 122.820 -0.401 0.000 2.318 286 A HA 0.552 4.876 4.320 0.006 0.000 0.317 286 A C -1.141 176.304 177.584 -0.231 0.000 1.159 286 A CA -0.580 51.110 52.037 -0.578 0.000 0.799 286 A CB 0.818 18.866 19.000 -1.587 0.000 1.194 286 A HN 0.498 nan 8.150 nan 0.000 0.479 287 K N 1.741 122.091 120.400 -0.083 0.000 2.293 287 K HA 0.609 4.932 4.320 0.006 0.000 0.267 287 K C 0.100 176.705 176.600 0.009 0.000 1.010 287 K CA -0.052 56.221 56.287 -0.023 0.000 0.875 287 K CB 1.482 33.932 32.500 -0.084 0.000 1.106 287 K HN 0.868 nan 8.250 nan 0.000 0.450 288 A N 3.237 126.027 122.820 -0.051 0.000 2.520 288 A HA 0.059 4.382 4.320 0.006 0.000 0.245 288 A C 0.438 177.860 177.584 -0.271 0.000 1.072 288 A CA 0.181 52.012 52.037 -0.344 0.000 0.761 288 A CB 0.190 19.066 19.000 -0.206 0.000 1.004 288 A HN 0.773 nan 8.150 nan 0.000 0.499 289 E N 0.676 120.663 120.200 -0.355 0.000 2.474 289 E HA 0.048 4.402 4.350 0.006 0.000 0.194 289 E C -0.164 176.328 176.600 -0.181 0.000 1.041 289 E CA 0.480 56.737 56.400 -0.238 0.000 0.874 289 E CB 0.338 29.886 29.700 -0.254 0.000 0.914 289 E HN 0.543 nan 8.360 nan 0.000 0.498 290 K N 0.639 120.929 120.400 -0.184 0.000 2.413 290 K HA 0.443 4.767 4.320 0.006 0.000 0.257 290 K C -0.969 175.587 176.600 -0.074 0.000 0.946 290 K CA -0.411 55.807 56.287 -0.115 0.000 0.823 290 K CB 1.609 34.042 32.500 -0.111 0.000 1.109 290 K HN -0.077 nan 8.250 nan 0.000 0.427 291 A N 2.356 125.145 122.820 -0.051 0.000 2.445 291 A HA 0.477 4.801 4.320 0.006 0.000 0.242 291 A C 1.090 178.668 177.584 -0.010 0.000 1.075 291 A CA 0.702 52.721 52.037 -0.030 0.000 0.777 291 A CB -0.397 18.588 19.000 -0.025 0.000 1.013 291 A HN 1.243 nan 8.150 nan 0.000 0.493 292 G N 0.907 109.709 108.800 0.002 0.000 2.143 292 G HA2 -0.199 3.765 3.960 0.006 0.000 0.248 292 G HA3 -0.199 3.765 3.960 0.006 0.000 0.248 292 G C -0.028 174.893 174.900 0.034 0.000 0.991 292 G CA 0.377 45.487 45.100 0.018 0.000 0.689 292 G HN 1.030 nan 8.290 nan 0.000 0.522 293 D N 0.537 120.962 120.400 0.041 0.000 2.277 293 D HA 0.369 5.012 4.640 0.006 0.000 0.249 293 D C -0.360 175.970 176.300 0.051 0.000 1.134 293 D CA -1.388 52.656 54.000 0.073 0.000 0.863 293 D CB 1.591 42.474 40.800 0.139 0.000 1.143 293 D HN 0.129 nan 8.370 nan 0.000 0.458 294 P HA -0.030 nan 4.420 nan 0.000 0.229 294 P C 1.400 178.668 177.300 -0.053 0.000 1.160 294 P CA 0.731 63.853 63.100 0.036 0.000 0.777 294 P CB 0.186 31.947 31.700 0.101 0.000 0.814 295 I N -6.852 113.602 120.570 -0.194 0.000 3.883 295 I HA 0.247 4.421 4.170 0.006 0.000 0.305 295 I C 0.361 176.278 176.117 -0.335 0.000 1.247 295 I CA -0.041 61.048 61.300 -0.351 0.000 1.350 295 I CB -0.411 37.199 38.000 -0.650 0.000 1.194 295 I HN -0.382 nan 8.210 nan 0.000 0.441 296 F N 4.647 124.606 119.950 0.014 0.000 2.567 296 F HA 0.348 4.879 4.527 0.006 0.000 0.352 296 F C 0.887 176.677 175.800 -0.017 0.000 1.229 296 F CA -0.368 57.648 58.000 0.026 0.000 1.228 296 F CB -0.368 38.561 39.000 -0.119 0.000 1.568 296 F HN 0.138 nan 8.300 nan 0.000 0.634 297 T N -2.633 112.063 114.554 0.238 0.000 2.905 297 T HA 0.443 4.796 4.350 0.006 0.000 0.283 297 T C -0.292 174.568 174.700 0.266 0.000 1.031 297 T CA -1.206 60.990 62.100 0.161 0.000 1.002 297 T CB 1.426 70.356 68.868 0.103 0.000 1.200 297 T HN -0.019 nan 8.240 nan 0.000 0.560 298 D N 1.188 121.675 120.400 0.146 0.000 2.362 298 D HA 0.450 5.093 4.640 0.006 0.000 0.242 298 D C -0.373 175.987 176.300 0.099 0.000 1.132 298 D CA 0.184 54.251 54.000 0.112 0.000 0.907 298 D CB 1.247 42.066 40.800 0.031 0.000 1.195 298 D HN 0.559 nan 8.370 nan 0.000 0.429 299 S N 0.726 116.433 115.700 0.012 0.000 2.557 299 S HA 0.248 4.721 4.470 0.006 0.000 0.291 299 S C 0.056 174.616 174.600 -0.067 0.000 1.116 299 S CA -0.762 57.466 58.200 0.047 0.000 0.992 299 S CB 0.705 63.977 63.200 0.120 0.000 1.028 299 S HN 0.227 nan 8.310 nan 0.000 0.484 300 N N 2.514 121.124 118.700 -0.150 0.000 2.270 300 N HA 0.180 4.924 4.740 0.006 0.000 0.198 300 N C -1.147 174.002 175.510 -0.602 0.000 1.117 300 N CA 0.379 53.160 53.050 -0.447 0.000 0.845 300 N CB 0.114 38.180 38.487 -0.702 0.000 0.980 300 N HN 0.622 nan 8.380 nan 0.000 0.486 301 Y N 0.513 120.880 120.300 0.112 0.000 2.495 301 Y HA 0.388 4.941 4.550 0.006 0.000 0.362 301 Y C -0.240 175.805 175.900 0.241 0.000 0.956 301 Y CA -0.607 57.599 58.100 0.175 0.000 1.127 301 Y CB 0.571 39.169 38.460 0.231 0.000 1.173 301 Y HN -0.114 nan 8.280 nan 0.000 0.639 302 L N 1.750 123.124 121.223 0.252 0.000 2.295 302 L HA 0.677 5.021 4.340 0.006 0.000 0.285 302 L C -0.607 176.396 176.870 0.223 0.000 1.035 302 L CA -0.232 54.791 54.840 0.305 0.000 0.806 302 L CB 1.250 43.434 42.059 0.209 0.000 1.214 302 L HN 0.235 nan 8.230 nan 0.000 0.426 303 E N 3.314 123.622 120.200 0.180 0.000 2.335 303 E HA 0.664 5.017 4.350 0.006 0.000 0.280 303 E C -1.435 175.006 176.600 -0.266 0.000 0.918 303 E CA -0.377 56.000 56.400 -0.039 0.000 0.765 303 E CB 2.284 31.976 29.700 -0.014 0.000 1.218 303 E HN 0.829 nan 8.360 nan 0.000 0.425 304 G N 0.755 109.049 108.800 -0.844 0.000 2.619 304 G HA2 0.740 4.703 3.960 0.006 0.000 0.305 304 G HA3 0.740 4.703 3.960 0.006 0.000 0.305 304 G C -0.912 173.060 174.900 -1.547 0.000 1.330 304 G CA -0.098 44.308 45.100 -1.156 0.000 0.789 304 G HN 0.581 nan 8.290 nan 0.000 0.487 305 G N -1.652 106.537 108.800 -1.018 0.000 2.684 305 G HA2 0.617 4.581 3.960 0.006 0.000 0.290 305 G HA3 0.617 4.581 3.960 0.006 0.000 0.290 305 G C -1.710 172.871 174.900 -0.532 0.000 1.425 305 G CA -0.757 43.913 45.100 -0.717 0.000 0.822 305 G HN 0.431 nan 8.290 nan 0.000 0.482 306 F N 0.061 119.916 119.950 -0.159 0.000 2.394 306 F HA 0.654 5.185 4.527 0.006 0.000 0.340 306 F C -0.231 175.376 175.800 -0.322 0.000 1.105 306 F CA -0.133 57.827 58.000 -0.066 0.000 1.124 306 F CB 1.409 40.464 39.000 0.091 0.000 1.145 306 F HN 0.268 nan 8.300 nan 0.000 0.505 307 Y N 0.175 120.631 120.300 0.261 0.000 2.576 307 Y HA 0.706 5.259 4.550 0.005 0.000 0.346 307 Y C 0.404 176.271 175.900 -0.054 0.000 1.018 307 Y CA -1.332 56.846 58.100 0.131 0.000 1.050 307 Y CB 2.201 40.766 38.460 0.175 0.000 1.280 307 Y HN 0.865 nan 8.280 nan 0.000 0.474 308 G N 1.630 110.272 108.800 -0.265 0.000 2.675 308 G HA2 -0.115 3.848 3.960 0.006 0.000 0.686 308 G HA3 -0.115 3.848 3.960 0.006 0.000 0.686 308 G C -2.675 171.999 174.900 -0.377 0.000 1.215 308 G CA -1.070 43.453 45.100 -0.962 0.000 0.777 308 G HN 0.410 nan 8.290 nan 0.000 0.638 309 P HA -0.009 nan 4.420 nan 0.000 0.218 309 P C 1.216 178.461 177.300 -0.092 0.000 1.148 309 P CA 1.533 64.558 63.100 -0.126 0.000 0.822 309 P CB 0.091 31.753 31.700 -0.063 0.000 0.784 310 K N -1.483 118.863 120.400 -0.090 0.000 2.514 310 K HA 0.480 4.803 4.320 0.006 0.000 0.207 310 K C 0.180 176.741 176.600 -0.064 0.000 1.035 310 K CA 0.044 56.285 56.287 -0.077 0.000 1.113 310 K CB 0.266 32.735 32.500 -0.051 0.000 0.846 310 K HN -0.102 nan 8.250 nan 0.000 0.491 311 A N 1.358 124.175 122.820 -0.006 0.000 2.846 311 A HA -0.239 4.084 4.320 0.006 0.000 0.287 311 A C 0.825 178.609 177.584 0.332 0.000 1.469 311 A CA 1.017 53.150 52.037 0.160 0.000 0.757 311 A CB -1.851 17.134 19.000 -0.025 0.000 1.033 311 A HN 0.506 nan 8.150 nan 0.000 0.516 312 E N 0.100 120.446 120.200 0.244 0.000 2.204 312 E HA 0.007 4.361 4.350 0.006 0.000 0.195 312 E C 0.881 177.790 176.600 0.516 0.000 0.990 312 E CA 1.704 58.292 56.400 0.314 0.000 0.821 312 E CB 0.092 29.976 29.700 0.308 0.000 0.750 312 E HN 0.910 nan 8.360 nan 0.000 0.477 313 E N -0.728 119.809 120.200 0.561 0.000 2.392 313 E HA 0.534 4.888 4.350 0.006 0.000 0.269 313 E C -0.635 176.250 176.600 0.475 0.000 0.924 313 E CA -0.747 55.993 56.400 0.567 0.000 0.784 313 E CB 2.073 32.062 29.700 0.481 0.000 1.292 313 E HN -0.024 nan 8.360 nan 0.000 0.447 314 M N -0.421 119.344 119.600 0.277 0.000 2.531 314 M HA 0.908 5.391 4.480 0.006 0.000 0.286 314 M C -1.633 174.708 176.300 0.069 0.000 1.232 314 M CA -0.922 54.400 55.300 0.036 0.000 0.877 314 M CB 2.461 34.768 32.600 -0.488 0.000 1.726 314 M HN 0.524 nan 8.290 nan 0.000 0.463 315 A N 0.845 123.668 122.820 0.005 0.000 2.594 315 A HA 1.037 5.360 4.320 0.006 0.000 0.295 315 A C -0.738 176.296 177.584 -0.917 0.000 1.071 315 A CA -0.043 51.776 52.037 -0.364 0.000 0.685 315 A CB 1.785 20.609 19.000 -0.292 0.000 1.285 315 A HN 1.512 nan 8.150 nan 0.000 0.405 316 G N 0.022 107.751 108.800 -1.786 0.000 2.561 316 G HA2 0.766 4.730 3.960 0.006 0.000 0.310 316 G HA3 0.766 4.730 3.960 0.006 0.000 0.310 316 G C -1.527 172.429 174.900 -1.574 0.000 1.292 316 G CA 0.022 44.059 45.100 -1.771 0.000 0.811 316 G HN 1.558 nan 8.290 nan 0.000 0.482 317 K N -1.654 118.397 120.400 -0.582 0.000 2.555 317 K HA 0.856 5.179 4.320 0.006 0.000 0.279 317 K C -1.254 175.483 176.600 0.228 0.000 0.986 317 K CA -0.918 55.261 56.287 -0.181 0.000 0.880 317 K CB 1.628 34.144 32.500 0.027 0.000 1.474 317 K HN 1.305 nan 8.250 nan 0.000 0.433 318 F N -1.092 118.921 119.950 0.105 0.000 2.662 318 F HA 0.818 5.348 4.527 0.006 0.000 0.312 318 F C -1.757 174.246 175.800 0.339 0.000 1.113 318 F CA -1.391 56.745 58.000 0.225 0.000 0.951 318 F CB 1.591 40.691 39.000 0.166 0.000 1.344 318 F HN 0.416 nan 8.300 nan 0.000 0.462 319 F N 2.405 122.635 119.950 0.467 0.000 2.536 319 F HA 0.569 5.099 4.527 0.006 0.000 0.322 319 F C -0.094 175.956 175.800 0.415 0.000 1.144 319 F CA -1.134 57.092 58.000 0.377 0.000 0.924 319 F CB 1.419 40.603 39.000 0.306 0.000 1.181 319 F HN 0.898 nan 8.300 nan 0.000 0.438 320 T N 1.922 116.564 114.554 0.145 0.000 2.856 320 T HA 0.130 4.484 4.350 0.006 0.000 0.306 320 T C 1.051 175.670 174.700 -0.134 0.000 1.062 320 T CA -0.534 61.624 62.100 0.096 0.000 1.083 320 T CB 0.646 69.609 68.868 0.157 0.000 0.984 320 T HN 0.571 nan 8.240 nan 0.000 0.542 321 N N 2.012 120.726 118.700 0.023 0.000 2.244 321 N HA -0.109 4.635 4.740 0.006 0.000 0.183 321 N C 1.404 176.877 175.510 -0.063 0.000 1.016 321 N CA 1.052 54.123 53.050 0.035 0.000 0.866 321 N CB -0.436 38.107 38.487 0.094 0.000 0.980 321 N HN 0.836 nan 8.380 nan 0.000 0.430 322 N N 0.988 119.650 118.700 -0.064 0.000 2.314 322 N HA -0.003 4.741 4.740 0.006 0.000 0.200 322 N C -0.372 175.073 175.510 -0.108 0.000 1.135 322 N CA 0.082 53.098 53.050 -0.057 0.000 0.835 322 N CB 0.029 38.515 38.487 -0.002 0.000 0.989 322 N HN 0.062 nan 8.380 nan 0.000 0.478 323 K N -0.581 119.641 120.400 -0.296 0.000 3.130 323 K HA -0.181 4.143 4.320 0.006 0.000 0.282 323 K C 0.579 177.171 176.600 -0.014 0.000 1.145 323 K CA 0.932 56.998 56.287 -0.370 0.000 0.831 323 K CB -2.109 30.310 32.500 -0.135 0.000 1.226 323 K HN 0.537 nan 8.250 nan 0.000 0.478 324 S N -0.371 115.333 115.700 0.006 0.000 2.527 324 S HA 0.154 4.627 4.470 0.006 0.000 0.222 324 S C 0.439 175.093 174.600 0.089 0.000 0.985 324 S CA 0.075 58.321 58.200 0.076 0.000 0.921 324 S CB 0.255 63.477 63.200 0.037 0.000 0.772 324 S HN 0.310 nan 8.310 nan 0.000 0.529 325 L N 0.294 121.621 121.223 0.173 0.000 2.565 325 L HA 0.614 4.958 4.340 0.006 0.000 0.261 325 L C -1.927 175.206 176.870 0.437 0.000 0.932 325 L CA -0.738 54.237 54.840 0.225 0.000 0.878 325 L CB 2.094 44.225 42.059 0.119 0.000 1.333 325 L HN 0.225 nan 8.230 nan 0.000 0.409 326 F N 4.869 124.962 119.950 0.237 0.000 2.426 326 F HA 0.878 5.408 4.527 0.006 0.000 0.348 326 F C -0.386 175.441 175.800 0.045 0.000 1.124 326 F CA -0.315 57.778 58.000 0.156 0.000 1.008 326 F CB 1.384 40.420 39.000 0.060 0.000 1.139 326 F HN 0.601 nan 8.300 nan 0.000 0.452 327 A N 5.633 127.941 122.820 -0.853 0.000 2.401 327 A HA 0.846 5.169 4.320 0.006 0.000 0.310 327 A C -1.326 175.810 177.584 -0.747 0.000 1.075 327 A CA -0.294 51.337 52.037 -0.678 0.000 0.746 327 A CB 1.497 19.960 19.000 -0.895 0.000 1.277 327 A HN 1.282 nan 8.150 nan 0.000 0.425 328 V N -0.972 118.777 119.914 -0.276 0.000 3.126 328 V HA 1.025 5.149 4.120 0.006 0.000 0.314 328 V C -0.778 175.411 176.094 0.159 0.000 1.138 328 V CA -1.042 61.140 62.300 -0.198 0.000 1.034 328 V CB 1.369 33.112 31.823 -0.134 0.000 1.075 328 V HN 1.525 nan 8.190 nan 0.000 0.442 329 F N -0.718 119.275 119.950 0.073 0.000 2.693 329 F HA 1.034 5.565 4.527 0.005 0.000 0.309 329 F C -0.581 175.273 175.800 0.090 0.000 1.129 329 F CA -0.662 57.462 58.000 0.208 0.000 0.948 329 F CB 1.178 40.398 39.000 0.366 0.000 1.315 329 F HN 1.111 nan 8.300 nan 0.000 0.447 330 A N 1.235 124.284 122.820 0.382 0.000 2.566 330 A HA 0.999 5.322 4.320 0.006 0.000 0.297 330 A C -1.585 176.212 177.584 0.354 0.000 1.059 330 A CA -0.186 51.997 52.037 0.243 0.000 0.691 330 A CB 1.305 20.400 19.000 0.158 0.000 1.282 330 A HN 2.331 nan 8.150 nan 0.000 0.401 331 A N 1.425 124.443 122.820 0.330 0.000 2.612 331 A HA 0.865 5.188 4.320 0.006 0.000 0.293 331 A C -0.949 176.911 177.584 0.458 0.000 1.075 331 A CA -0.231 52.052 52.037 0.409 0.000 0.680 331 A CB 1.352 20.682 19.000 0.549 0.000 1.279 331 A HN 1.579 nan 8.150 nan 0.000 0.411 332 K N -0.248 120.420 120.400 0.448 0.000 2.435 332 K HA 0.798 5.122 4.320 0.006 0.000 0.251 332 K C -0.291 176.449 176.600 0.232 0.000 0.954 332 K CA -0.179 56.369 56.287 0.434 0.000 0.820 332 K CB 2.031 34.709 32.500 0.296 0.000 1.292 332 K HN 0.946 nan 8.250 nan 0.000 0.436 333 S N -0.066 115.600 115.700 -0.057 0.000 2.687 333 S HA 0.185 4.658 4.470 0.006 0.000 0.283 333 S C -0.213 174.333 174.600 -0.090 0.000 1.170 333 S CA -0.873 57.116 58.200 -0.352 0.000 1.008 333 S CB 0.753 63.477 63.200 -0.793 0.000 1.026 333 S HN 0.741 nan 8.310 nan 0.000 0.541 334 E N 1.073 121.228 120.200 -0.075 0.000 2.366 334 E HA 0.186 4.539 4.350 0.006 0.000 0.266 334 E C 0.370 176.955 176.600 -0.025 0.000 1.051 334 E CA -0.816 55.573 56.400 -0.018 0.000 0.884 334 E CB 0.312 30.008 29.700 -0.006 0.000 1.006 334 E HN 0.722 nan 8.360 nan 0.000 0.417 335 N N 2.314 121.018 118.700 0.007 0.000 2.228 335 N HA 0.187 4.930 4.740 0.006 0.000 0.250 335 N C -0.061 175.452 175.510 0.006 0.000 1.249 335 N CA 0.393 53.456 53.050 0.021 0.000 0.884 335 N CB -0.195 38.315 38.487 0.038 0.000 0.947 335 N HN 0.809 nan 8.380 nan 0.000 0.419 336 G N -2.882 105.928 108.800 0.016 0.000 2.146 336 G HA2 0.293 4.256 3.960 0.006 0.000 0.261 336 G HA3 0.293 4.256 3.960 0.006 0.000 0.261 336 G C -0.907 174.000 174.900 0.012 0.000 1.745 336 G CA -0.358 44.745 45.100 0.004 0.000 0.905 336 G HN 0.617 nan 8.290 nan 0.000 0.746 337 E N -1.239 118.967 120.200 0.009 0.000 2.971 337 E HA -0.205 4.148 4.350 0.006 0.000 0.271 337 E C 0.478 177.075 176.600 -0.005 0.000 1.053 337 E CA 1.914 58.316 56.400 0.004 0.000 0.817 337 E CB -1.749 27.956 29.700 0.010 0.000 1.410 337 E HN 1.098 nan 8.360 nan 0.000 0.445 338 T N -0.152 114.393 114.554 -0.016 0.000 2.863 338 T HA 0.365 4.719 4.350 0.006 0.000 0.285 338 T C -0.259 174.417 174.700 -0.040 0.000 1.009 338 T CA -0.211 61.871 62.100 -0.030 0.000 0.989 338 T CB 1.361 70.200 68.868 -0.048 0.000 1.004 338 T HN -0.033 nan 8.240 nan 0.000 0.455 339 T N 4.487 119.017 114.554 -0.039 0.000 2.834 339 T HA 0.434 4.787 4.350 0.006 0.000 0.298 339 T C 0.523 175.178 174.700 -0.075 0.000 0.966 339 T CA -0.211 61.863 62.100 -0.043 0.000 1.141 339 T CB 0.219 69.069 68.868 -0.030 0.000 0.905 339 T HN 0.835 nan 8.240 nan 0.000 0.535 340 T N 0.746 115.253 114.554 -0.078 0.000 2.942 340 T HA 0.664 5.017 4.350 0.006 0.000 0.289 340 T C -0.822 173.827 174.700 -0.085 0.000 1.044 340 T CA -1.094 60.938 62.100 -0.115 0.000 1.023 340 T CB 2.197 70.992 68.868 -0.123 0.000 1.123 340 T HN 0.573 nan 8.240 nan 0.000 0.512 341 E N 0.529 120.670 120.200 -0.099 0.000 2.224 341 E HA 0.394 4.748 4.350 0.006 0.000 0.265 341 E C -0.526 176.040 176.600 -0.057 0.000 0.878 341 E CA -0.883 55.479 56.400 -0.062 0.000 0.759 341 E CB 1.649 31.319 29.700 -0.050 0.000 1.164 341 E HN 0.639 nan 8.360 nan 0.000 0.414 342 R N 4.236 124.717 120.500 -0.032 0.000 2.442 342 R HA 0.146 4.489 4.340 0.006 0.000 0.291 342 R C 1.000 177.303 176.300 0.005 0.000 1.069 342 R CA 0.356 56.445 56.100 -0.018 0.000 1.022 342 R CB 0.370 30.664 30.300 -0.010 0.000 0.976 342 R HN 0.727 nan 8.270 nan 0.000 0.443 343 I N 1.361 121.940 120.570 0.015 0.000 4.032 343 I HA 0.308 4.481 4.170 0.006 0.000 0.313 343 I C 0.035 176.201 176.117 0.082 0.000 1.272 343 I CA -0.055 61.274 61.300 0.047 0.000 1.307 343 I CB 0.506 38.532 38.000 0.043 0.000 1.155 343 I HN 0.316 nan 8.210 nan 0.000 0.431 344 I N 1.645 122.255 120.570 0.066 0.000 2.619 344 I HA 0.420 4.594 4.170 0.006 0.000 0.292 344 I C -1.523 174.632 176.117 0.064 0.000 1.100 344 I CA -0.595 60.747 61.300 0.070 0.000 1.043 344 I CB 2.417 40.436 38.000 0.032 0.000 1.239 344 I HN -0.032 nan 8.210 nan 0.000 0.420 345 D N 5.137 125.584 120.400 0.079 0.000 2.375 345 D HA 0.705 5.348 4.640 0.006 0.000 0.247 345 D C -0.779 175.513 176.300 -0.013 0.000 1.061 345 D CA -0.213 53.812 54.000 0.043 0.000 0.834 345 D CB 2.443 43.304 40.800 0.102 0.000 1.247 345 D HN 0.625 nan 8.370 nan 0.000 0.489 346 A N 1.726 124.535 122.820 -0.018 0.000 2.604 346 A HA 0.516 4.839 4.320 0.006 0.000 0.285 346 A C -0.672 176.903 177.584 -0.016 0.000 1.095 346 A CA -0.588 51.434 52.037 -0.025 0.000 0.842 346 A CB 0.897 19.861 19.000 -0.060 0.000 1.385 346 A HN 0.307 nan 8.150 nan 0.000 0.404 347 T N 1.472 116.031 114.554 0.008 0.000 2.893 347 T HA 0.586 4.939 4.350 0.006 0.000 0.291 347 T C -0.561 174.159 174.700 0.034 0.000 1.028 347 T CA -0.579 61.524 62.100 0.005 0.000 0.995 347 T CB 1.913 70.778 68.868 -0.004 0.000 1.051 347 T HN 0.604 nan 8.240 nan 0.000 0.470 348 K N 2.696 123.100 120.400 0.006 0.000 2.376 348 K HA 0.619 4.943 4.320 0.006 0.000 0.257 348 K C -1.226 175.348 176.600 -0.043 0.000 0.939 348 K CA -0.668 55.629 56.287 0.016 0.000 0.809 348 K CB 0.990 33.489 32.500 -0.001 0.000 1.121 348 K HN 0.544 nan 8.250 nan 0.000 0.425 349 I N 3.418 123.959 120.570 -0.048 0.000 2.339 349 I HA 0.109 4.283 4.170 0.006 0.000 0.290 349 I C -0.063 175.985 176.117 -0.115 0.000 0.994 349 I CA -0.715 60.513 61.300 -0.121 0.000 1.191 349 I CB 1.478 39.417 38.000 -0.101 0.000 1.343 349 I HN 0.640 nan 8.210 nan 0.000 0.458 350 D N 6.822 127.128 120.400 -0.157 0.000 2.351 350 D HA 0.127 4.771 4.640 0.006 0.000 0.251 350 D C 0.544 176.645 176.300 -0.332 0.000 1.137 350 D CA -0.124 53.769 54.000 -0.178 0.000 0.879 350 D CB 1.507 42.218 40.800 -0.150 0.000 1.181 350 D HN 0.498 nan 8.370 nan 0.000 0.448 351 L N 3.205 124.218 121.223 -0.350 0.000 2.627 351 L HA 0.030 4.373 4.340 0.006 0.000 0.232 351 L C 1.322 177.701 176.870 -0.818 0.000 1.150 351 L CA 0.269 54.761 54.840 -0.581 0.000 0.917 351 L CB 0.037 41.927 42.059 -0.281 0.000 1.104 351 L HN 0.420 nan 8.230 nan 0.000 0.445 352 T N -3.550 110.635 114.554 -0.615 0.000 2.989 352 T HA 0.030 4.384 4.350 0.006 0.000 0.250 352 T C 1.530 176.095 174.700 -0.226 0.000 0.981 352 T CA -0.043 61.832 62.100 -0.375 0.000 0.980 352 T CB 0.461 69.236 68.868 -0.156 0.000 1.133 352 T HN 0.011 nan 8.240 nan 0.000 0.489 353 Q N 0.027 119.702 119.800 -0.209 0.000 2.352 353 Q HA 0.448 4.791 4.340 0.006 0.000 0.212 353 Q C -0.201 175.897 176.000 0.163 0.000 0.888 353 Q CA -0.225 55.588 55.803 0.017 0.000 0.934 353 Q CB -0.391 28.343 28.738 -0.007 0.000 1.093 353 Q HN 0.452 nan 8.270 nan 0.000 0.523 354 F N 1.275 121.236 119.950 0.018 0.000 3.079 354 F HA -0.318 4.212 4.527 0.006 0.000 0.274 354 F C -0.122 175.669 175.800 -0.015 0.000 0.940 354 F CA 0.643 58.667 58.000 0.039 0.000 0.932 354 F CB -2.295 36.777 39.000 0.121 0.000 0.891 354 F HN 0.200 nan 8.300 nan 0.000 0.722 355 N N 0.575 119.243 118.700 -0.054 0.000 2.432 355 N HA 0.839 5.583 4.740 0.006 0.000 0.292 355 N C -0.561 174.720 175.510 -0.381 0.000 1.193 355 N CA -0.420 52.505 53.050 -0.209 0.000 0.878 355 N CB 1.851 40.316 38.487 -0.036 0.000 1.252 355 N HN 0.171 nan 8.380 nan 0.000 0.520 356 A N 0.061 122.634 122.820 -0.411 0.000 2.337 356 A HA 0.796 5.120 4.320 0.006 0.000 0.331 356 A C -0.638 176.887 177.584 -0.099 0.000 1.137 356 A CA -0.677 51.199 52.037 -0.268 0.000 0.807 356 A CB 0.860 19.717 19.000 -0.239 0.000 1.250 356 A HN 0.706 nan 8.150 nan 0.000 0.468 357 K N 0.980 121.341 120.400 -0.065 0.000 2.508 357 K HA 0.427 4.751 4.320 0.006 0.000 0.260 357 K C -1.129 175.458 176.600 -0.022 0.000 0.949 357 K CA -0.953 55.316 56.287 -0.031 0.000 0.834 357 K CB 1.830 34.311 32.500 -0.032 0.000 1.365 357 K HN 0.652 nan 8.250 nan 0.000 0.437 358 E N 1.648 121.841 120.200 -0.012 0.000 2.390 358 E HA 0.237 4.591 4.350 0.006 0.000 0.261 358 E C -0.340 176.240 176.600 -0.033 0.000 1.076 358 E CA -0.084 56.306 56.400 -0.017 0.000 0.905 358 E CB 0.728 30.424 29.700 -0.007 0.000 0.984 358 E HN 0.349 nan 8.360 nan 0.000 0.427 359 L N 1.982 123.175 121.223 -0.051 0.000 2.330 359 L HA 0.307 4.651 4.340 0.006 0.000 0.271 359 L C 0.290 177.089 176.870 -0.119 0.000 1.013 359 L CA -1.086 53.703 54.840 -0.085 0.000 0.816 359 L CB 1.189 43.190 42.059 -0.098 0.000 1.287 359 L HN 0.222 nan 8.230 nan 0.000 0.435 360 N N 2.861 121.466 118.700 -0.157 0.000 2.468 360 N HA 0.112 4.856 4.740 0.006 0.000 0.265 360 N C -0.882 174.399 175.510 -0.381 0.000 1.199 360 N CA 0.270 53.166 53.050 -0.257 0.000 0.928 360 N CB 0.450 38.782 38.487 -0.258 0.000 1.059 360 N HN 0.548 nan 8.380 nan 0.000 0.467 361 N N 1.762 120.196 118.700 -0.444 0.000 2.331 361 N HA 0.249 4.992 4.740 0.006 0.000 0.280 361 N C -0.813 174.434 175.510 -0.438 0.000 1.155 361 N CA -0.336 52.452 53.050 -0.437 0.000 0.822 361 N CB 0.852 39.220 38.487 -0.197 0.000 1.619 361 N HN 0.120 nan 8.380 nan 0.000 0.476 362 F N 0.688 120.629 119.950 -0.015 0.000 2.678 362 F HA 0.379 4.909 4.527 0.006 0.000 0.305 362 F C 1.721 177.525 175.800 0.006 0.000 1.090 362 F CA 0.339 58.330 58.000 -0.014 0.000 1.272 362 F CB 0.557 39.545 39.000 -0.020 0.000 1.060 362 F HN 0.793 nan 8.300 nan 0.000 0.576 363 G N -0.007 108.870 108.800 0.128 0.000 2.183 363 G HA2 -0.184 3.780 3.960 0.006 0.000 0.168 363 G HA3 -0.184 3.780 3.960 0.006 0.000 0.168 363 G C -0.588 174.369 174.900 0.096 0.000 1.008 363 G CA -0.234 44.932 45.100 0.110 0.000 0.677 363 G HN 0.238 nan 8.290 nan 0.000 0.498 364 D N 0.574 121.021 120.400 0.077 0.000 2.453 364 D HA 0.701 5.345 4.640 0.006 0.000 0.238 364 D C 1.182 177.484 176.300 0.002 0.000 1.088 364 D CA 0.253 54.281 54.000 0.047 0.000 0.854 364 D CB 0.967 41.798 40.800 0.051 0.000 1.076 364 D HN 0.330 nan 8.370 nan 0.000 0.533 365 A N 2.495 125.310 122.820 -0.009 0.000 2.168 365 A HA -0.016 4.308 4.320 0.006 0.000 0.215 365 A C 1.642 179.200 177.584 -0.042 0.000 1.152 365 A CA 0.560 52.573 52.037 -0.040 0.000 0.716 365 A CB 0.113 19.071 19.000 -0.070 0.000 0.794 365 A HN 0.428 nan 8.150 nan 0.000 0.465 366 S N -0.557 115.115 115.700 -0.047 0.000 2.605 366 S HA 0.273 4.747 4.470 0.006 0.000 0.217 366 S C 0.315 174.873 174.600 -0.070 0.000 0.958 366 S CA 0.408 58.573 58.200 -0.059 0.000 0.919 366 S CB -0.301 62.857 63.200 -0.070 0.000 0.780 366 S HN 0.674 nan 8.310 nan 0.000 0.507 367 V N -0.735 119.135 119.914 -0.074 0.000 2.656 367 V HA 0.618 4.742 4.120 0.006 0.000 0.307 367 V C -0.716 175.287 176.094 -0.152 0.000 1.051 367 V CA -1.020 61.221 62.300 -0.099 0.000 0.893 367 V CB 1.543 33.331 31.823 -0.058 0.000 0.999 367 V HN 0.111 nan 8.190 nan 0.000 0.426 368 L N 5.301 126.395 121.223 -0.215 0.000 2.289 368 L HA 0.546 4.890 4.340 0.006 0.000 0.285 368 L C -0.432 176.303 176.870 -0.225 0.000 1.049 368 L CA -0.607 54.064 54.840 -0.283 0.000 0.804 368 L CB 1.545 43.357 42.059 -0.413 0.000 1.195 368 L HN 0.571 nan 8.230 nan 0.000 0.428 369 I N 5.730 126.168 120.570 -0.220 0.000 2.312 369 I HA 0.377 4.550 4.170 0.006 0.000 0.290 369 I C -0.121 175.871 176.117 -0.209 0.000 1.008 369 I CA -0.136 61.050 61.300 -0.190 0.000 1.226 369 I CB 1.085 38.967 38.000 -0.196 0.000 1.371 369 I HN 0.465 nan 8.210 nan 0.000 0.468 370 I N 5.525 125.959 120.570 -0.228 0.000 2.478 370 I HA 0.244 4.418 4.170 0.006 0.000 0.287 370 I C -0.395 175.521 176.117 -0.335 0.000 1.042 370 I CA -0.508 60.647 61.300 -0.241 0.000 1.067 370 I CB 1.781 39.645 38.000 -0.227 0.000 1.233 370 I HN 0.462 nan 8.210 nan 0.000 0.431 371 D N 5.171 125.355 120.400 -0.359 0.000 2.751 371 D HA -0.197 4.447 4.640 0.006 0.000 0.233 371 D C 1.170 176.711 176.300 -1.265 0.000 1.149 371 D CA 1.861 55.448 54.000 -0.687 0.000 0.682 371 D CB -0.856 39.620 40.800 -0.540 0.000 1.068 371 D HN 1.155 nan 8.370 nan 0.000 0.429 372 G N -1.003 107.386 108.800 -0.685 0.000 2.205 372 G HA2 -0.371 3.592 3.960 0.006 0.000 0.261 372 G HA3 -0.371 3.592 3.960 0.006 0.000 0.261 372 G C 0.206 174.877 174.900 -0.381 0.000 0.980 372 G CA 0.478 45.282 45.100 -0.493 0.000 0.632 372 G HN 0.517 nan 8.290 nan 0.000 0.533 373 Q N 0.578 120.125 119.800 -0.421 0.000 2.256 373 Q HA 0.424 4.767 4.340 0.006 0.000 0.254 373 Q C -0.189 175.699 176.000 -0.186 0.000 0.916 373 Q CA -0.312 55.326 55.803 -0.276 0.000 0.932 373 Q CB 0.643 29.208 28.738 -0.289 0.000 1.207 373 Q HN 0.388 nan 8.270 nan 0.000 0.426 374 K N 3.856 124.182 120.400 -0.124 0.000 2.262 374 K HA 0.367 4.691 4.320 0.006 0.000 0.282 374 K C -0.433 176.097 176.600 -0.117 0.000 1.066 374 K CA -0.117 56.112 56.287 -0.096 0.000 0.901 374 K CB 0.783 33.259 32.500 -0.040 0.000 1.089 374 K HN 0.467 nan 8.250 nan 0.000 0.476 375 I N 2.808 123.291 120.570 -0.146 0.000 2.301 375 I HA 0.022 4.196 4.170 0.006 0.000 0.292 375 I C 0.185 176.220 176.117 -0.137 0.000 1.046 375 I CA -0.729 60.478 61.300 -0.154 0.000 1.282 375 I CB 0.620 38.500 38.000 -0.199 0.000 1.409 375 I HN 0.548 nan 8.210 nan 0.000 0.484 376 D N 6.706 127.041 120.400 -0.108 0.000 2.417 376 D HA 0.072 4.716 4.640 0.006 0.000 0.250 376 D C 0.606 176.846 176.300 -0.100 0.000 1.166 376 D CA 0.319 54.264 54.000 -0.091 0.000 0.881 376 D CB 1.113 41.870 40.800 -0.072 0.000 1.164 376 D HN 0.448 nan 8.370 nan 0.000 0.467 377 L N 2.391 123.556 121.223 -0.095 0.000 2.585 377 L HA 0.296 4.639 4.340 0.006 0.000 0.226 377 L C 1.173 177.993 176.870 -0.083 0.000 1.113 377 L CA -0.278 54.509 54.840 -0.090 0.000 0.876 377 L CB -0.161 41.855 42.059 -0.072 0.000 1.072 377 L HN 0.351 nan 8.230 nan 0.000 0.468 378 A N 0.124 122.897 122.820 -0.079 0.000 2.313 378 A HA 0.679 5.002 4.320 0.006 0.000 0.261 378 A C 0.363 177.906 177.584 -0.068 0.000 1.090 378 A CA 0.441 52.431 52.037 -0.078 0.000 0.807 378 A CB 0.518 19.477 19.000 -0.070 0.000 1.055 378 A HN 0.234 nan 8.150 nan 0.000 0.492 379 G N -1.992 106.771 108.800 -0.063 0.000 2.550 379 G HA2 0.527 4.490 3.960 0.006 0.000 0.293 379 G HA3 0.527 4.490 3.960 0.006 0.000 0.293 379 G C 0.351 175.233 174.900 -0.031 0.000 1.402 379 G CA 0.223 45.295 45.100 -0.046 0.000 0.784 379 G HN 1.672 nan 8.290 nan 0.000 0.482 380 V N -2.103 117.802 119.914 -0.016 0.000 2.809 380 V HA 0.132 4.256 4.120 0.006 0.000 0.256 380 V C 0.734 176.839 176.094 0.019 0.000 1.080 380 V CA 0.980 63.280 62.300 0.001 0.000 1.102 380 V CB -0.799 31.026 31.823 0.004 0.000 0.705 380 V HN 0.423 nan 8.190 nan 0.000 0.475 381 N N -0.229 118.482 118.700 0.019 0.000 2.447 381 N HA 0.301 5.045 4.740 0.006 0.000 0.271 381 N C 0.414 175.970 175.510 0.078 0.000 1.226 381 N CA -0.166 52.919 53.050 0.058 0.000 0.980 381 N CB 0.804 39.324 38.487 0.055 0.000 1.206 381 N HN 0.243 nan 8.380 nan 0.000 0.558 382 F N 0.954 120.901 119.950 -0.005 0.000 2.069 382 F HA -0.115 4.415 4.527 0.006 0.000 0.298 382 F C 0.896 176.678 175.800 -0.030 0.000 1.113 382 F CA 1.395 59.392 58.000 -0.004 0.000 1.214 382 F CB 0.159 39.166 39.000 0.013 0.000 0.978 382 F HN 0.448 nan 8.300 nan 0.000 0.474 383 K N 0.558 120.918 120.400 -0.067 0.000 2.375 383 K HA 0.398 4.722 4.320 0.006 0.000 0.249 383 K C -1.500 175.060 176.600 -0.068 0.000 0.942 383 K CA -0.850 55.323 56.287 -0.189 0.000 0.806 383 K CB 1.719 34.116 32.500 -0.172 0.000 1.227 383 K HN 0.036 nan 8.250 nan 0.000 0.430 384 N N 1.008 119.653 118.700 -0.091 0.000 2.249 384 N HA 0.132 4.875 4.740 0.006 0.000 0.296 384 N C -1.574 173.903 175.510 -0.055 0.000 1.051 384 N CA -0.732 52.285 53.050 -0.056 0.000 0.815 384 N CB 2.260 40.709 38.487 -0.063 0.000 1.487 384 N HN 0.657 nan 8.380 nan 0.000 0.475 385 S N 1.217 116.891 115.700 -0.043 0.000 2.508 385 S HA 0.398 4.871 4.470 0.006 0.000 0.284 385 S C -0.784 173.763 174.600 -0.088 0.000 1.192 385 S CA -0.541 57.622 58.200 -0.061 0.000 1.070 385 S CB 0.302 63.482 63.200 -0.034 0.000 1.004 385 S HN 0.250 nan 8.310 nan 0.000 0.493 386 K N 3.222 123.543 120.400 -0.131 0.000 2.345 386 K HA 0.467 4.791 4.320 0.006 0.000 0.255 386 K C -1.046 175.440 176.600 -0.189 0.000 0.934 386 K CA -0.632 55.569 56.287 -0.142 0.000 0.801 386 K CB 1.809 34.222 32.500 -0.144 0.000 1.137 386 K HN 0.576 nan 8.250 nan 0.000 0.424 387 T N 1.050 115.509 114.554 -0.159 0.000 2.812 387 T HA 0.404 4.758 4.350 0.006 0.000 0.282 387 T C -1.146 173.467 174.700 -0.145 0.000 0.990 387 T CA -0.663 61.333 62.100 -0.173 0.000 0.960 387 T CB 1.466 70.253 68.868 -0.135 0.000 0.948 387 T HN 0.301 nan 8.240 nan 0.000 0.438 388 V N 3.372 123.189 119.914 -0.161 0.000 2.612 388 V HA 0.520 4.644 4.120 0.006 0.000 0.301 388 V C -0.988 175.027 176.094 -0.133 0.000 1.059 388 V CA -0.885 61.332 62.300 -0.139 0.000 0.886 388 V CB 1.921 33.653 31.823 -0.151 0.000 1.007 388 V HN 0.884 nan 8.190 nan 0.000 0.426 389 E N 6.095 126.232 120.200 -0.106 0.000 2.029 389 E HA 0.326 4.680 4.350 0.006 0.000 0.276 389 E C -0.431 176.109 176.600 -0.101 0.000 1.163 389 E CA 0.226 56.570 56.400 -0.093 0.000 0.909 389 E CB 0.332 29.991 29.700 -0.069 0.000 1.046 389 E HN 0.651 nan 8.360 nan 0.000 0.406 390 I N 4.828 125.329 120.570 -0.115 0.000 2.417 390 I HA 0.182 4.355 4.170 0.006 0.000 0.283 390 I C -0.222 175.836 176.117 -0.097 0.000 1.121 390 I CA -0.835 60.387 61.300 -0.130 0.000 1.211 390 I CB 0.002 37.900 38.000 -0.170 0.000 1.492 390 I HN 0.419 nan 8.210 nan 0.000 0.522 391 N N 2.902 121.560 118.700 -0.069 0.000 2.232 391 N HA -0.035 4.708 4.740 0.006 0.000 0.251 391 N C 1.288 176.780 175.510 -0.029 0.000 1.242 391 N CA 0.537 53.562 53.050 -0.043 0.000 0.837 391 N CB 0.518 38.989 38.487 -0.027 0.000 1.079 391 N HN 0.625 nan 8.380 nan 0.000 0.461 392 G N 0.914 109.700 108.800 -0.024 0.000 3.233 392 G HA2 -0.015 3.948 3.960 0.006 0.000 0.227 392 G HA3 -0.015 3.948 3.960 0.006 0.000 0.227 392 G C -0.071 174.808 174.900 -0.035 0.000 1.175 392 G CA -0.135 44.949 45.100 -0.027 0.000 0.781 392 G HN 0.371 nan 8.290 nan 0.000 0.542 393 K N 0.995 121.366 120.400 -0.048 0.000 2.227 393 K HA 0.376 4.699 4.320 0.006 0.000 0.280 393 K C -0.400 176.155 176.600 -0.076 0.000 1.041 393 K CA -0.183 56.072 56.287 -0.054 0.000 0.905 393 K CB 1.491 33.956 32.500 -0.058 0.000 1.068 393 K HN -0.117 nan 8.250 nan 0.000 0.470 394 T N 5.003 119.515 114.554 -0.070 0.000 2.776 394 T HA 0.178 4.532 4.350 0.006 0.000 0.292 394 T C -0.014 174.598 174.700 -0.147 0.000 0.921 394 T CA -0.340 61.702 62.100 -0.096 0.000 1.038 394 T CB 0.021 68.847 68.868 -0.070 0.000 0.910 394 T HN 0.201 nan 8.240 nan 0.000 0.536 395 M N 3.582 123.068 119.600 -0.189 0.000 2.264 395 M HA 0.478 4.961 4.480 0.006 0.000 0.352 395 M C -0.056 176.024 176.300 -0.368 0.000 1.173 395 M CA -0.992 54.147 55.300 -0.269 0.000 1.075 395 M CB 1.280 33.740 32.600 -0.233 0.000 1.621 395 M HN 0.328 nan 8.290 nan 0.000 0.457 396 V N 2.300 121.853 119.914 -0.601 0.000 2.588 396 V HA 0.934 5.057 4.120 0.006 0.000 0.304 396 V C -1.301 174.348 176.094 -0.742 0.000 1.042 396 V CA -0.442 61.429 62.300 -0.714 0.000 0.877 396 V CB 1.643 32.917 31.823 -0.914 0.000 0.996 396 V HN 1.000 nan 8.190 nan 0.000 0.425 397 A N 5.587 128.144 122.820 -0.439 0.000 2.371 397 A HA 0.859 5.182 4.320 0.006 0.000 0.311 397 A C -1.151 176.366 177.584 -0.112 0.000 1.068 397 A CA -0.582 51.313 52.037 -0.235 0.000 0.744 397 A CB 2.082 20.946 19.000 -0.226 0.000 1.239 397 A HN 1.216 nan 8.150 nan 0.000 0.435 398 V N 2.090 122.028 119.914 0.039 0.000 2.326 398 V HA 0.631 4.754 4.120 0.006 0.000 0.281 398 V C 0.383 176.489 176.094 0.020 0.000 1.015 398 V CA -0.202 62.116 62.300 0.030 0.000 0.823 398 V CB 0.922 32.790 31.823 0.076 0.000 1.009 398 V HN 1.171 nan 8.190 nan 0.000 0.436 399 A N 3.990 126.793 122.820 -0.028 0.000 2.330 399 A HA 0.767 5.091 4.320 0.006 0.000 0.327 399 A C -0.491 176.905 177.584 -0.313 0.000 1.155 399 A CA -0.394 51.592 52.037 -0.085 0.000 0.803 399 A CB 1.420 20.452 19.000 0.053 0.000 1.208 399 A HN 0.832 nan 8.150 nan 0.000 0.477 400 C N 1.712 120.657 119.300 -0.593 0.000 2.614 400 C HA 0.853 5.316 4.460 0.006 0.000 0.320 400 C C -0.173 174.401 174.990 -0.693 0.000 1.200 400 C CA -0.338 58.216 59.018 -0.774 0.000 1.700 400 C CB 0.174 27.292 27.740 -1.037 0.000 2.275 400 C HN 0.991 nan 8.230 nan 0.000 0.492 401 C N 1.716 120.716 119.300 -0.500 0.000 3.154 401 C HA 0.547 5.010 4.460 0.006 0.000 0.312 401 C C 1.612 176.365 174.990 -0.396 0.000 1.349 401 C CA -0.205 58.395 59.018 -0.696 0.000 1.518 401 C CB 1.337 28.508 27.740 -0.949 0.000 1.934 401 C HN 0.974 nan 8.230 nan 0.000 0.462 402 S N 1.353 116.824 115.700 -0.382 0.000 2.442 402 S HA -0.183 4.290 4.470 0.006 0.000 0.236 402 S C 1.100 175.682 174.600 -0.030 0.000 1.007 402 S CA 1.899 60.020 58.200 -0.130 0.000 0.965 402 S CB -0.585 62.597 63.200 -0.031 0.000 0.773 402 S HN 0.893 nan 8.310 nan 0.000 0.504 403 N N 1.437 120.150 118.700 0.021 0.000 2.398 403 N HA 0.087 4.831 4.740 0.006 0.000 0.188 403 N C 0.010 175.573 175.510 0.089 0.000 1.122 403 N CA 0.019 53.128 53.050 0.098 0.000 0.866 403 N CB -0.481 38.123 38.487 0.195 0.000 0.970 403 N HN 0.450 nan 8.380 nan 0.000 0.462 404 L N 0.855 122.101 121.223 0.038 0.000 2.262 404 L HA 0.314 4.657 4.340 0.006 0.000 0.288 404 L C 0.950 177.816 176.870 -0.007 0.000 1.035 404 L CA -0.384 54.498 54.840 0.071 0.000 0.820 404 L CB 1.777 43.892 42.059 0.094 0.000 1.204 404 L HN -0.063 nan 8.230 nan 0.000 0.424 405 E N 1.778 121.966 120.200 -0.019 0.000 2.276 405 E HA -0.034 4.320 4.350 0.006 0.000 0.193 405 E C 0.445 176.761 176.600 -0.473 0.000 0.983 405 E CA 1.089 57.323 56.400 -0.276 0.000 0.861 405 E CB 0.304 29.763 29.700 -0.401 0.000 0.817 405 E HN 0.575 nan 8.360 nan 0.000 0.485 406 Y N -0.530 119.804 120.300 0.057 0.000 2.612 406 Y HA 0.365 4.919 4.550 0.006 0.000 0.250 406 Y C 0.146 176.018 175.900 -0.046 0.000 1.175 406 Y CA -0.446 57.683 58.100 0.048 0.000 1.205 406 Y CB 0.285 38.819 38.460 0.123 0.000 1.201 406 Y HN -0.038 nan 8.280 nan 0.000 0.532 407 M N -1.713 117.890 119.600 0.006 0.000 2.603 407 M HA 0.693 5.177 4.480 0.006 0.000 0.275 407 M C -1.958 174.312 176.300 -0.050 0.000 1.226 407 M CA -0.865 54.351 55.300 -0.140 0.000 0.870 407 M CB 2.601 35.033 32.600 -0.279 0.000 1.716 407 M HN -0.395 nan 8.290 nan 0.000 0.482 408 K N 1.646 122.027 120.400 -0.030 0.000 2.512 408 K HA 0.782 5.106 4.320 0.006 0.000 0.263 408 K C -1.717 174.920 176.600 0.062 0.000 0.966 408 K CA -0.278 56.008 56.287 -0.001 0.000 0.851 408 K CB 2.804 35.329 32.500 0.042 0.000 1.395 408 K HN 0.865 nan 8.250 nan 0.000 0.440 409 F N -2.377 117.418 119.950 -0.260 0.000 2.685 409 F HA 0.854 5.385 4.527 0.006 0.000 0.315 409 F C -0.005 175.264 175.800 -0.884 0.000 1.126 409 F CA -0.717 56.903 58.000 -0.633 0.000 0.950 409 F CB 1.796 40.565 39.000 -0.385 0.000 1.360 409 F HN 0.681 nan 8.300 nan 0.000 0.469 410 G N 0.508 108.592 108.800 -1.194 0.000 2.360 410 G HA2 0.402 4.366 3.960 0.006 0.000 0.276 410 G HA3 0.402 4.366 3.960 0.006 0.000 0.276 410 G C -2.376 172.268 174.900 -0.428 0.000 1.256 410 G CA -1.022 43.645 45.100 -0.722 0.000 0.890 410 G HN 0.839 nan 8.290 nan 0.000 0.486 411 Q N -0.828 118.977 119.800 0.008 0.000 2.257 411 Q HA 0.780 5.124 4.340 0.006 0.000 0.262 411 Q C -1.236 175.009 176.000 0.408 0.000 0.997 411 Q CA -0.762 55.179 55.803 0.231 0.000 0.873 411 Q CB 2.873 31.780 28.738 0.282 0.000 1.312 411 Q HN 0.633 nan 8.270 nan 0.000 0.450 412 L N 2.090 123.545 121.223 0.388 0.000 2.493 412 L HA 0.731 5.074 4.340 0.006 0.000 0.265 412 L C -2.200 174.837 176.870 0.279 0.000 0.954 412 L CA -0.098 54.859 54.840 0.196 0.000 0.844 412 L CB 1.470 43.587 42.059 0.096 0.000 1.302 412 L HN 0.846 nan 8.230 nan 0.000 0.405 413 W N 3.100 124.386 121.300 -0.023 0.000 3.066 413 W HA 0.582 5.245 4.660 0.005 0.000 0.330 413 W C -1.921 174.570 176.519 -0.046 0.000 1.253 413 W CA -0.735 56.587 57.345 -0.038 0.000 1.187 413 W CB 0.861 30.300 29.460 -0.036 0.000 1.434 413 W HN 0.816 nan 8.180 nan 0.000 0.572 414 Q N 3.234 123.136 119.800 0.170 0.000 2.257 414 Q HA 0.326 4.670 4.340 0.006 0.000 0.255 414 Q C -0.517 175.653 176.000 0.283 0.000 0.920 414 Q CA -0.625 55.218 55.803 0.066 0.000 0.927 414 Q CB 1.435 30.196 28.738 0.039 0.000 1.229 414 Q HN 0.578 nan 8.270 nan 0.000 0.433 415 K N 2.060 122.557 120.400 0.162 0.000 2.203 415 K HA 0.431 4.754 4.320 0.006 0.000 0.251 415 K C -1.244 175.423 176.600 0.112 0.000 0.944 415 K CA -0.691 55.752 56.287 0.259 0.000 0.829 415 K CB 1.401 34.090 32.500 0.314 0.000 1.125 415 K HN 0.630 nan 8.250 nan 0.000 0.430 416 E N 1.712 121.971 120.200 0.098 0.000 2.302 416 E HA 0.512 4.865 4.350 0.006 0.000 0.263 416 E C -0.147 176.479 176.600 0.043 0.000 0.897 416 E CA -0.765 55.666 56.400 0.051 0.000 0.809 416 E CB 1.335 31.057 29.700 0.036 0.000 1.270 416 E HN 1.002 nan 8.360 nan 0.000 0.410 417 G N 2.518 111.339 108.800 0.034 0.000 2.472 417 G HA2 -0.175 3.789 3.960 0.006 0.000 0.205 417 G HA3 -0.175 3.789 3.960 0.006 0.000 0.205 417 G C -0.914 174.005 174.900 0.032 0.000 1.270 417 G CA -0.351 44.764 45.100 0.026 0.000 0.974 417 G HN 0.597 nan 8.290 nan 0.000 0.542 418 K N 1.223 121.637 120.400 0.023 0.000 2.920 418 K HA 0.441 4.765 4.320 0.006 0.000 0.175 418 K C -0.381 176.228 176.600 0.015 0.000 1.099 418 K CA -0.018 56.283 56.287 0.023 0.000 0.939 418 K CB -0.112 32.398 32.500 0.017 0.000 1.148 418 K HN 0.834 nan 8.250 nan 0.000 0.613 419 Q N 1.484 121.292 119.800 0.013 0.000 2.526 419 Q HA 0.166 4.510 4.340 0.006 0.000 0.238 419 Q C -1.102 174.903 176.000 0.009 0.000 0.866 419 Q CA -0.744 55.076 55.803 0.027 0.000 0.801 419 Q CB 1.315 30.084 28.738 0.052 0.000 1.380 419 Q HN 0.276 nan 8.270 nan 0.000 0.446 420 Q N 1.686 121.494 119.800 0.012 0.000 2.417 420 Q HA 0.465 4.808 4.340 0.006 0.000 0.241 420 Q C -1.216 174.789 176.000 0.009 0.000 1.008 420 Q CA -0.319 55.482 55.803 -0.003 0.000 0.901 420 Q CB 1.240 29.980 28.738 0.004 0.000 1.259 420 Q HN 0.585 nan 8.270 nan 0.000 0.489 421 V N 2.971 122.864 119.914 -0.035 0.000 2.823 421 V HA 0.549 4.673 4.120 0.006 0.000 0.312 421 V C -0.846 175.246 176.094 -0.003 0.000 1.072 421 V CA -0.654 61.618 62.300 -0.047 0.000 0.937 421 V CB 2.165 33.798 31.823 -0.318 0.000 1.013 421 V HN 0.830 nan 8.190 nan 0.000 0.430 422 K N 2.055 122.513 120.400 0.096 0.000 2.502 422 K HA 0.456 4.780 4.320 0.006 0.000 0.257 422 K C -0.783 175.882 176.600 0.108 0.000 0.938 422 K CA -0.493 55.837 56.287 0.073 0.000 0.819 422 K CB 1.589 34.127 32.500 0.064 0.000 1.333 422 K HN 0.625 nan 8.250 nan 0.000 0.434 423 D N 0.980 121.408 120.400 0.048 0.000 2.837 423 D HA -0.212 4.431 4.640 0.006 0.000 0.230 423 D C -0.656 175.689 176.300 0.075 0.000 1.152 423 D CA 0.906 54.931 54.000 0.042 0.000 0.736 423 D CB -1.082 39.741 40.800 0.039 0.000 1.084 423 D HN 0.561 nan 8.370 nan 0.000 0.429 424 N N 0.161 118.893 118.700 0.054 0.000 2.353 424 N HA 0.219 4.962 4.740 0.006 0.000 0.248 424 N C -0.143 175.380 175.510 0.022 0.000 1.240 424 N CA 1.092 54.178 53.050 0.060 0.000 0.862 424 N CB 0.504 38.940 38.487 -0.084 0.000 1.086 424 N HN 0.292 nan 8.380 nan 0.000 0.453 425 S N 1.459 117.206 115.700 0.079 0.000 2.661 425 S HA 0.615 5.088 4.470 0.006 0.000 0.268 425 S C -1.260 173.390 174.600 0.084 0.000 1.162 425 S CA -1.043 57.178 58.200 0.036 0.000 0.817 425 S CB 0.730 63.950 63.200 0.033 0.000 1.141 425 S HN 0.311 nan 8.310 nan 0.000 0.477 426 L N 1.150 122.405 121.223 0.053 0.000 2.319 426 L HA 0.866 5.209 4.340 0.006 0.000 0.267 426 L C -1.055 175.892 176.870 0.129 0.000 1.011 426 L CA -0.975 53.896 54.840 0.051 0.000 0.818 426 L CB 1.733 43.778 42.059 -0.024 0.000 1.316 426 L HN 0.893 nan 8.230 nan 0.000 0.432 427 F N 1.339 121.294 119.950 0.008 0.000 2.626 427 F HA 0.851 5.381 4.527 0.005 0.000 0.311 427 F C -1.596 174.215 175.800 0.018 0.000 1.088 427 F CA -1.241 56.750 58.000 -0.014 0.000 0.949 427 F CB 1.703 40.680 39.000 -0.039 0.000 1.322 427 F HN 0.256 nan 8.300 nan 0.000 0.461 428 L N 2.295 123.607 121.223 0.149 0.000 2.505 428 L HA 0.563 4.906 4.340 0.006 0.000 0.266 428 L C -1.804 175.109 176.870 0.071 0.000 0.954 428 L CA 0.010 54.873 54.840 0.039 0.000 0.852 428 L CB 2.367 44.370 42.059 -0.093 0.000 1.282 428 L HN 0.860 nan 8.230 nan 0.000 0.403 429 Q N 3.356 123.177 119.800 0.035 0.000 2.372 429 Q HA 0.870 5.214 4.340 0.006 0.000 0.273 429 Q C -0.892 174.949 176.000 -0.266 0.000 1.078 429 Q CA -0.942 54.826 55.803 -0.058 0.000 0.806 429 Q CB 2.771 31.510 28.738 0.000 0.000 1.332 429 Q HN 0.910 nan 8.270 nan 0.000 0.435 430 G N 0.980 109.560 108.800 -0.366 0.000 2.718 430 G HA2 0.470 4.433 3.960 0.006 0.000 0.295 430 G HA3 0.470 4.433 3.960 0.006 0.000 0.295 430 G C -1.516 173.279 174.900 -0.175 0.000 1.421 430 G CA -0.646 43.998 45.100 -0.760 0.000 0.902 430 G HN 0.484 nan 8.290 nan 0.000 0.501 431 E N 1.841 122.065 120.200 0.041 0.000 2.063 431 E HA 0.265 4.618 4.350 0.006 0.000 0.265 431 E C 0.090 176.923 176.600 0.389 0.000 0.919 431 E CA -0.773 55.762 56.400 0.224 0.000 0.756 431 E CB 1.363 31.197 29.700 0.222 0.000 1.120 431 E HN 0.184 nan 8.360 nan 0.000 0.414 432 R N 1.671 122.377 120.500 0.343 0.000 2.640 432 R HA 0.062 4.405 4.340 0.006 0.000 0.270 432 R C 0.074 176.444 176.300 0.116 0.000 1.024 432 R CA 0.207 56.441 56.100 0.224 0.000 1.085 432 R CB 0.164 30.532 30.300 0.113 0.000 0.963 432 R HN 0.421 nan 8.270 nan 0.000 0.426 433 T N 2.165 116.757 114.554 0.063 0.000 2.928 433 T HA 0.140 4.494 4.350 0.006 0.000 0.305 433 T C 0.481 175.179 174.700 -0.003 0.000 1.035 433 T CA -0.136 61.969 62.100 0.009 0.000 1.145 433 T CB 0.749 69.616 68.868 -0.001 0.000 0.963 433 T HN 0.585 nan 8.240 nan 0.000 0.545 434 A N 3.498 126.307 122.820 -0.019 0.000 2.511 434 A HA 0.220 4.543 4.320 0.006 0.000 0.242 434 A C 1.711 179.272 177.584 -0.038 0.000 1.069 434 A CA -0.285 51.741 52.037 -0.019 0.000 0.763 434 A CB -0.122 18.867 19.000 -0.019 0.000 1.001 434 A HN 0.915 nan 8.150 nan 0.000 0.498 435 T N 1.165 115.701 114.554 -0.029 0.000 2.833 435 T HA -0.145 4.208 4.350 0.006 0.000 0.269 435 T C 1.278 175.943 174.700 -0.057 0.000 1.054 435 T CA 1.901 63.977 62.100 -0.039 0.000 1.135 435 T CB -0.316 68.538 68.868 -0.023 0.000 0.869 435 T HN 0.928 nan 8.240 nan 0.000 0.466 436 D N 0.531 120.902 120.400 -0.048 0.000 2.349 436 D HA -0.032 4.611 4.640 0.006 0.000 0.224 436 D C 1.403 177.660 176.300 -0.073 0.000 1.029 436 D CA 0.437 54.406 54.000 -0.052 0.000 0.879 436 D CB -0.060 40.721 40.800 -0.033 0.000 0.906 436 D HN 0.161 nan 8.370 nan 0.000 0.528 437 K N -0.193 120.154 120.400 -0.088 0.000 2.373 437 K HA 0.167 4.490 4.320 0.006 0.000 0.202 437 K C 0.544 177.035 176.600 -0.183 0.000 1.025 437 K CA -0.398 55.820 56.287 -0.115 0.000 1.115 437 K CB 0.432 32.875 32.500 -0.094 0.000 0.858 437 K HN 0.199 nan 8.250 nan 0.000 0.525 438 M N 2.422 121.900 119.600 -0.204 0.000 2.252 438 M HA 0.111 4.595 4.480 0.006 0.000 0.348 438 M C -2.165 173.869 176.300 -0.443 0.000 1.334 438 M CA -2.099 52.997 55.300 -0.339 0.000 1.071 438 M CB -0.498 31.942 32.600 -0.267 0.000 1.763 438 M HN -0.209 nan 8.290 nan 0.000 0.452 439 P HA 0.072 nan 4.420 nan 0.000 0.264 439 P C -0.784 176.223 177.300 -0.490 0.000 1.183 439 P CA -0.019 62.654 63.100 -0.711 0.000 0.763 439 P CB 0.408 31.370 31.700 -1.230 0.000 0.807 440 A N 3.512 126.203 122.820 -0.215 0.000 2.798 440 A HA 0.576 4.900 4.320 0.006 0.000 0.316 440 A C 0.806 178.412 177.584 0.038 0.000 1.506 440 A CA 0.283 52.280 52.037 -0.067 0.000 1.162 440 A CB -1.268 17.707 19.000 -0.042 0.000 1.138 440 A HN 0.826 nan 8.150 nan 0.000 0.532 441 G N 0.316 109.211 108.800 0.158 0.000 2.755 441 G HA2 0.266 4.229 3.960 0.006 0.000 0.686 441 G HA3 0.266 4.229 3.960 0.006 0.000 0.686 441 G C 0.500 175.647 174.900 0.413 0.000 1.427 441 G CA -0.215 45.050 45.100 0.275 0.000 0.873 441 G HN 1.613 nan 8.290 nan 0.000 0.580 442 G N 0.312 109.410 108.800 0.498 0.000 2.465 442 G HA2 0.458 4.421 3.960 0.006 0.000 0.178 442 G HA3 0.458 4.421 3.960 0.006 0.000 0.178 442 G C 0.110 175.160 174.900 0.249 0.000 1.591 442 G CA 0.614 45.884 45.100 0.283 0.000 0.689 442 G HN 0.885 nan 8.290 nan 0.000 0.708 443 N N 0.048 118.724 118.700 -0.040 0.000 2.417 443 N HA 0.653 5.396 4.740 0.006 0.000 0.274 443 N C -1.936 173.367 175.510 -0.346 0.000 0.987 443 N CA -0.424 52.574 53.050 -0.087 0.000 0.912 443 N CB 1.437 39.876 38.487 -0.079 0.000 1.177 443 N HN 0.290 nan 8.380 nan 0.000 0.490 444 Y N 0.040 120.410 120.300 0.118 0.000 2.581 444 Y HA 0.422 4.975 4.550 0.005 0.000 0.345 444 Y C 0.042 176.005 175.900 0.104 0.000 1.036 444 Y CA -1.094 57.086 58.100 0.133 0.000 1.042 444 Y CB 1.729 40.324 38.460 0.225 0.000 1.289 444 Y HN 0.197 nan 8.280 nan 0.000 0.471 445 K N 0.924 121.392 120.400 0.114 0.000 2.164 445 K HA 0.540 4.864 4.320 0.006 0.000 0.258 445 K C -2.225 174.380 176.600 0.008 0.000 0.951 445 K CA -0.620 55.657 56.287 -0.018 0.000 0.844 445 K CB 0.652 32.853 32.500 -0.498 0.000 1.099 445 K HN 0.591 nan 8.250 nan 0.000 0.435 446 Y N 2.722 123.068 120.300 0.077 0.000 2.361 446 Y HA 0.436 4.990 4.550 0.006 0.000 0.337 446 Y C -0.648 175.363 175.900 0.186 0.000 0.965 446 Y CA -1.106 57.085 58.100 0.152 0.000 1.091 446 Y CB 2.079 40.642 38.460 0.172 0.000 1.182 446 Y HN 0.324 nan 8.280 nan 0.000 0.450 447 V N 0.607 120.690 119.914 0.282 0.000 2.735 447 V HA 1.108 5.232 4.120 0.006 0.000 0.310 447 V C -0.382 175.901 176.094 0.316 0.000 1.061 447 V CA -0.116 62.342 62.300 0.264 0.000 0.913 447 V CB 1.362 33.278 31.823 0.154 0.000 1.005 447 V HN 0.891 nan 8.190 nan 0.000 0.428 448 G N 1.842 110.855 108.800 0.356 0.000 2.677 448 G HA2 0.692 4.655 3.960 0.006 0.000 0.283 448 G HA3 0.692 4.655 3.960 0.006 0.000 0.283 448 G C -0.744 174.437 174.900 0.468 0.000 1.221 448 G CA 0.269 45.621 45.100 0.420 0.000 0.851 448 G HN 1.140 nan 8.290 nan 0.000 0.504 449 T N -1.343 113.569 114.554 0.597 0.000 2.591 449 T HA 0.773 5.127 4.350 0.006 0.000 0.274 449 T C -1.835 173.370 174.700 0.841 0.000 0.945 449 T CA 0.096 62.629 62.100 0.722 0.000 1.087 449 T CB 1.251 70.520 68.868 0.669 0.000 1.416 449 T HN 1.390 nan 8.240 nan 0.000 0.514 450 W N 0.368 121.920 121.300 0.420 0.000 2.986 450 W HA 0.617 5.281 4.660 0.006 0.000 0.345 450 W C -2.303 174.373 176.519 0.262 0.000 1.191 450 W CA -0.909 56.607 57.345 0.284 0.000 1.170 450 W CB -0.144 29.446 29.460 0.216 0.000 1.438 450 W HN 0.502 nan 8.180 nan 0.000 0.567 451 D N 1.005 121.513 120.400 0.181 0.000 2.619 451 D HA 0.743 5.386 4.640 0.006 0.000 0.241 451 D C -0.728 175.479 176.300 -0.154 0.000 1.087 451 D CA -0.008 53.906 54.000 -0.145 0.000 0.851 451 D CB 2.410 43.202 40.800 -0.014 0.000 1.474 451 D HN 0.718 nan 8.370 nan 0.000 0.478 452 A N 1.226 123.857 122.820 -0.315 0.000 2.586 452 A HA 0.717 5.040 4.320 0.006 0.000 0.290 452 A C -1.988 175.575 177.584 -0.034 0.000 1.086 452 A CA -0.694 51.287 52.037 -0.093 0.000 0.665 452 A CB 1.458 20.505 19.000 0.078 0.000 1.279 452 A HN 0.457 nan 8.150 nan 0.000 0.423 453 L N 1.053 122.389 121.223 0.188 0.000 2.491 453 L HA 0.671 5.015 4.340 0.006 0.000 0.267 453 L C -1.782 175.391 176.870 0.506 0.000 0.971 453 L CA -0.562 54.455 54.840 0.293 0.000 0.857 453 L CB 1.675 43.864 42.059 0.217 0.000 1.226 453 L HN 0.539 nan 8.230 nan 0.000 0.408 454 V N 3.530 123.824 119.914 0.634 0.000 2.394 454 V HA 0.580 4.704 4.120 0.006 0.000 0.282 454 V C 0.010 176.369 176.094 0.441 0.000 1.031 454 V CA -0.194 62.456 62.300 0.583 0.000 0.881 454 V CB 1.635 33.902 31.823 0.740 0.000 0.982 454 V HN 0.769 nan 8.190 nan 0.000 0.451 455 S N 4.692 120.570 115.700 0.295 0.000 2.647 455 S HA 0.589 5.062 4.470 0.006 0.000 0.300 455 S C 0.012 174.680 174.600 0.113 0.000 1.129 455 S CA -0.551 57.785 58.200 0.228 0.000 1.029 455 S CB 1.577 64.971 63.200 0.323 0.000 1.007 455 S HN 0.863 nan 8.310 nan 0.000 0.484 456 K N 3.119 123.563 120.400 0.073 0.000 2.625 456 K HA 0.365 4.689 4.320 0.006 0.000 0.202 456 K C 1.246 177.833 176.600 -0.022 0.000 1.412 456 K CA 0.652 56.934 56.287 -0.008 0.000 0.989 456 K CB -0.125 32.332 32.500 -0.071 0.000 1.682 456 K HN 0.667 nan 8.250 nan 0.000 0.496 457 G N 0.047 108.844 108.800 -0.006 0.000 2.535 457 G HA2 0.069 4.032 3.960 0.006 0.000 0.200 457 G HA3 0.069 4.032 3.960 0.006 0.000 0.200 457 G C 0.230 175.157 174.900 0.044 0.000 1.388 457 G CA 0.356 45.453 45.100 -0.006 0.000 0.720 457 G HN 0.290 nan 8.290 nan 0.000 0.598 458 T N 1.180 115.774 114.554 0.067 0.000 2.874 458 T HA 0.461 4.815 4.350 0.006 0.000 0.281 458 T C -0.696 174.092 174.700 0.147 0.000 0.994 458 T CA -0.619 61.539 62.100 0.097 0.000 1.015 458 T CB 0.755 69.685 68.868 0.103 0.000 1.028 458 T HN 0.072 nan 8.240 nan 0.000 0.523 459 N N 2.235 121.026 118.700 0.153 0.000 2.426 459 N HA 0.285 5.028 4.740 0.006 0.000 0.275 459 N C -1.563 174.103 175.510 0.259 0.000 1.019 459 N CA -0.398 52.771 53.050 0.199 0.000 0.941 459 N CB 0.868 39.434 38.487 0.132 0.000 1.123 459 N HN 0.740 nan 8.380 nan 0.000 0.486 460 W N 4.784 126.173 121.300 0.149 0.000 2.361 460 W HA 0.518 5.181 4.660 0.006 0.000 0.314 460 W C -0.763 175.846 176.519 0.148 0.000 1.041 460 W CA -0.938 56.514 57.345 0.178 0.000 1.241 460 W CB 0.376 30.003 29.460 0.278 0.000 1.279 460 W HN 0.433 nan 8.180 nan 0.000 0.436 461 I N 3.686 123.940 120.570 -0.527 0.000 2.707 461 I HA 0.911 5.084 4.170 0.006 0.000 0.309 461 I C -0.383 174.980 176.117 -1.257 0.000 1.001 461 I CA -1.341 59.574 61.300 -0.642 0.000 1.129 461 I CB 1.663 39.422 38.000 -0.402 0.000 1.308 461 I HN 0.461 nan 8.210 nan 0.000 0.466 462 A N 3.412 125.539 122.820 -1.154 0.000 2.343 462 A HA 0.762 5.085 4.320 0.006 0.000 0.316 462 A C -0.637 176.194 177.584 -1.256 0.000 1.104 462 A CA -0.573 50.495 52.037 -1.615 0.000 0.768 462 A CB 0.832 18.727 19.000 -1.841 0.000 1.213 462 A HN 0.742 nan 8.150 nan 0.000 0.456 463 E N 1.586 120.917 120.200 -1.449 0.000 2.199 463 E HA 0.482 4.835 4.350 0.006 0.000 0.265 463 E C -0.238 176.135 176.600 -0.378 0.000 0.882 463 E CA -0.593 55.406 56.400 -0.669 0.000 0.759 463 E CB 2.102 31.544 29.700 -0.430 0.000 1.148 463 E HN 0.828 nan 8.360 nan 0.000 0.412 464 A N 3.666 126.414 122.820 -0.119 0.000 2.540 464 A HA 0.189 4.513 4.320 0.006 0.000 0.239 464 A C 0.033 177.762 177.584 0.242 0.000 1.061 464 A CA 0.407 52.532 52.037 0.148 0.000 0.758 464 A CB -0.050 19.040 19.000 0.149 0.000 0.991 464 A HN 0.689 nan 8.150 nan 0.000 0.502 465 D N -0.250 120.362 120.400 0.353 0.000 2.677 465 D HA 0.304 4.947 4.640 0.006 0.000 0.298 465 D C -0.348 175.900 176.300 -0.086 0.000 1.250 465 D CA -0.455 53.664 54.000 0.198 0.000 0.888 465 D CB 0.253 41.134 40.800 0.135 0.000 1.397 465 D HN 0.283 nan 8.370 nan 0.000 0.461 466 N N -0.787 117.584 118.700 -0.549 0.000 2.204 466 N HA 0.079 4.823 4.740 0.006 0.000 0.219 466 N C -0.376 174.978 175.510 -0.260 0.000 1.151 466 N CA -0.460 52.164 53.050 -0.711 0.000 0.867 466 N CB -0.292 37.431 38.487 -1.274 0.000 1.043 466 N HN 0.309 nan 8.380 nan 0.000 0.516 467 N N 1.780 120.409 118.700 -0.118 0.000 2.466 467 N HA 0.096 4.839 4.740 0.006 0.000 0.263 467 N C 0.597 176.094 175.510 -0.022 0.000 1.178 467 N CA -0.025 52.993 53.050 -0.053 0.000 0.983 467 N CB 0.290 38.764 38.487 -0.022 0.000 1.331 467 N HN 0.201 nan 8.380 nan 0.000 0.500 468 R N 1.460 121.944 120.500 -0.027 0.000 2.237 468 R HA -0.084 4.260 4.340 0.006 0.000 0.219 468 R C 0.777 177.051 176.300 -0.044 0.000 1.080 468 R CA 0.923 57.016 56.100 -0.011 0.000 0.995 468 R CB 0.296 30.599 30.300 0.005 0.000 0.875 468 R HN 0.435 nan 8.270 nan 0.000 0.462 469 E N 0.179 120.351 120.200 -0.046 0.000 2.024 469 E HA -0.041 4.313 4.350 0.006 0.000 0.190 469 E C 1.087 177.635 176.600 -0.087 0.000 0.974 469 E CA 1.558 57.922 56.400 -0.061 0.000 0.810 469 E CB 0.276 29.953 29.700 -0.040 0.000 0.775 469 E HN 0.243 nan 8.360 nan 0.000 0.453 470 S N -1.178 114.484 115.700 -0.064 0.000 3.021 470 S HA 0.491 4.965 4.470 0.006 0.000 0.252 470 S C 0.503 175.067 174.600 -0.060 0.000 0.996 470 S CA -0.236 57.925 58.200 -0.066 0.000 1.084 470 S CB 0.473 63.646 63.200 -0.045 0.000 1.021 470 S HN 0.199 nan 8.310 nan 0.000 0.566 471 G N 0.553 109.333 108.800 -0.032 0.000 2.583 471 G HA2 0.499 4.463 3.960 0.006 0.000 0.280 471 G HA3 0.499 4.463 3.960 0.006 0.000 0.280 471 G C -0.861 174.063 174.900 0.040 0.000 1.376 471 G CA -1.071 44.029 45.100 -0.001 0.000 1.043 471 G HN 0.385 nan 8.290 nan 0.000 0.538 472 Y N 1.155 121.591 120.300 0.226 0.000 2.518 472 Y HA 0.239 4.792 4.550 0.006 0.000 0.337 472 Y C 1.262 177.500 175.900 0.564 0.000 1.261 472 Y CA 0.051 58.412 58.100 0.434 0.000 1.856 472 Y CB -0.428 38.160 38.460 0.213 0.000 1.798 472 Y HN 0.091 nan 8.280 nan 0.000 0.440 473 R N 0.715 121.522 120.500 0.511 0.000 2.490 473 R HA 0.454 4.798 4.340 0.006 0.000 0.278 473 R C 0.147 176.674 176.300 0.378 0.000 1.069 473 R CA -0.423 55.884 56.100 0.346 0.000 1.080 473 R CB 0.681 30.986 30.300 0.008 0.000 1.030 473 R HN 0.412 nan 8.270 nan 0.000 0.491 474 T N -1.051 113.674 114.554 0.285 0.000 2.848 474 T HA 0.480 4.834 4.350 0.006 0.000 0.285 474 T C -0.621 174.184 174.700 0.174 0.000 0.995 474 T CA -1.087 61.109 62.100 0.159 0.000 0.970 474 T CB 1.642 70.654 68.868 0.240 0.000 0.976 474 T HN 0.538 nan 8.240 nan 0.000 0.441 475 E N 1.774 121.956 120.200 -0.030 0.000 2.275 475 E HA 0.536 4.889 4.350 0.006 0.000 0.270 475 E C -1.611 174.825 176.600 -0.273 0.000 0.882 475 E CA -0.699 55.704 56.400 0.005 0.000 0.758 475 E CB 2.181 31.891 29.700 0.016 0.000 1.195 475 E HN 0.595 nan 8.360 nan 0.000 0.419 476 F N 1.317 121.274 119.950 0.013 0.000 2.529 476 F HA 0.286 4.816 4.527 0.005 0.000 0.320 476 F C -0.114 175.685 175.800 -0.002 0.000 1.118 476 F CA -0.957 57.011 58.000 -0.053 0.000 0.915 476 F CB 1.762 40.681 39.000 -0.134 0.000 1.161 476 F HN 0.226 nan 8.300 nan 0.000 0.445 477 D N 3.162 123.606 120.400 0.074 0.000 2.274 477 D HA 0.365 5.008 4.640 0.006 0.000 0.239 477 D C -0.707 175.610 176.300 0.028 0.000 1.104 477 D CA 0.001 54.034 54.000 0.055 0.000 0.840 477 D CB 2.296 43.090 40.800 -0.011 0.000 1.100 477 D HN 0.096 nan 8.370 nan 0.000 0.477 478 V N 3.691 123.637 119.914 0.053 0.000 2.357 478 V HA 0.205 4.328 4.120 0.006 0.000 0.284 478 V C 0.264 176.245 176.094 -0.188 0.000 1.018 478 V CA -0.819 61.395 62.300 -0.144 0.000 0.841 478 V CB 1.537 33.212 31.823 -0.246 0.000 0.991 478 V HN 0.397 nan 8.190 nan 0.000 0.437 479 N N 4.012 122.582 118.700 -0.217 0.000 2.621 479 N HA 0.313 5.057 4.740 0.006 0.000 0.237 479 N C 0.402 175.839 175.510 -0.122 0.000 0.997 479 N CA -0.360 52.626 53.050 -0.107 0.000 0.918 479 N CB 0.869 39.332 38.487 -0.040 0.000 1.122 479 N HN 0.462 nan 8.380 nan 0.000 0.510 480 F N 0.964 120.968 119.950 0.090 0.000 2.365 480 F HA -0.030 4.500 4.527 0.005 0.000 0.300 480 F C 2.395 178.207 175.800 0.020 0.000 1.090 480 F CA 0.457 58.470 58.000 0.022 0.000 1.408 480 F CB -0.029 38.980 39.000 0.016 0.000 1.060 480 F HN 0.399 nan 8.300 nan 0.000 0.534 481 S N -0.002 115.813 115.700 0.192 0.000 2.343 481 S HA -0.178 4.296 4.470 0.006 0.000 0.219 481 S C 1.237 175.880 174.600 0.072 0.000 1.033 481 S CA 1.718 59.987 58.200 0.115 0.000 1.014 481 S CB -0.466 62.786 63.200 0.088 0.000 0.915 481 S HN 0.511 nan 8.310 nan 0.000 0.435 482 D N 0.280 120.709 120.400 0.048 0.000 2.491 482 D HA 0.164 4.807 4.640 0.006 0.000 0.228 482 D C -0.437 175.877 176.300 0.024 0.000 1.183 482 D CA -0.215 53.803 54.000 0.030 0.000 0.827 482 D CB -0.292 40.518 40.800 0.017 0.000 0.989 482 D HN -0.105 nan 8.370 nan 0.000 0.494 483 K N 0.717 121.137 120.400 0.034 0.000 3.451 483 K HA -0.191 4.133 4.320 0.006 0.000 0.273 483 K C -0.600 176.004 176.600 0.007 0.000 0.944 483 K CA 0.701 57.006 56.287 0.030 0.000 0.734 483 K CB -1.341 31.189 32.500 0.051 0.000 1.437 483 K HN 0.479 nan 8.250 nan 0.000 0.454 484 K N 0.015 120.392 120.400 -0.038 0.000 2.422 484 K HA 0.527 4.850 4.320 0.006 0.000 0.251 484 K C -0.356 176.183 176.600 -0.102 0.000 0.933 484 K CA -0.930 55.328 56.287 -0.047 0.000 0.798 484 K CB 2.649 35.127 32.500 -0.037 0.000 1.238 484 K HN -0.077 nan 8.250 nan 0.000 0.428 485 V N 2.991 122.838 119.914 -0.111 0.000 2.487 485 V HA 0.379 4.503 4.120 0.006 0.000 0.298 485 V C -0.557 175.467 176.094 -0.117 0.000 1.028 485 V CA -0.941 61.252 62.300 -0.178 0.000 0.860 485 V CB 1.710 33.275 31.823 -0.431 0.000 0.991 485 V HN 0.687 nan 8.190 nan 0.000 0.427 486 N N 3.088 121.738 118.700 -0.083 0.000 2.296 486 N HA 0.681 5.424 4.740 0.006 0.000 0.294 486 N C -0.283 175.089 175.510 -0.230 0.000 1.033 486 N CA -0.276 52.699 53.050 -0.125 0.000 0.839 486 N CB 2.936 41.354 38.487 -0.115 0.000 1.395 486 N HN 0.849 nan 8.380 nan 0.000 0.479 487 G N 0.845 109.383 108.800 -0.437 0.000 2.563 487 G HA2 0.601 4.564 3.960 0.006 0.000 0.302 487 G HA3 0.601 4.564 3.960 0.006 0.000 0.302 487 G C -1.021 173.406 174.900 -0.788 0.000 1.301 487 G CA -0.512 43.940 45.100 -1.081 0.000 0.965 487 G HN 0.313 nan 8.290 nan 0.000 0.480 488 K N 0.641 120.552 120.400 -0.814 0.000 2.443 488 K HA 0.533 4.856 4.320 0.006 0.000 0.252 488 K C -1.509 174.770 176.600 -0.535 0.000 0.933 488 K CA -0.672 55.276 56.287 -0.564 0.000 0.792 488 K CB 2.629 34.948 32.500 -0.301 0.000 1.185 488 K HN 0.192 nan 8.250 nan 0.000 0.425 489 L N 3.703 124.556 121.223 -0.616 0.000 2.349 489 L HA 0.508 4.852 4.340 0.006 0.000 0.278 489 L C -1.115 175.543 176.870 -0.355 0.000 0.996 489 L CA -0.376 54.130 54.840 -0.557 0.000 0.825 489 L CB 0.732 42.189 42.059 -1.003 0.000 1.243 489 L HN 0.456 nan 8.230 nan 0.000 0.412 490 F N 0.580 120.542 119.950 0.020 0.000 2.470 490 F HA 0.427 4.958 4.527 0.006 0.000 0.329 490 F C 0.577 176.650 175.800 0.455 0.000 1.072 490 F CA -0.875 57.223 58.000 0.163 0.000 0.989 490 F CB 1.234 40.283 39.000 0.081 0.000 1.193 490 F HN 0.383 nan 8.300 nan 0.000 0.481 491 D N 1.306 121.994 120.400 0.480 0.000 2.358 491 D HA 0.136 4.779 4.640 0.006 0.000 0.244 491 D C -0.544 175.723 176.300 -0.056 0.000 1.163 491 D CA -0.500 53.721 54.000 0.369 0.000 0.945 491 D CB 0.764 41.815 40.800 0.417 0.000 1.152 491 D HN 0.537 nan 8.370 nan 0.000 0.451 492 K N 0.438 120.451 120.400 -0.645 0.000 2.401 492 K HA 0.362 4.686 4.320 0.006 0.000 0.278 492 K C 0.638 177.153 176.600 -0.140 0.000 1.018 492 K CA 0.039 56.036 56.287 -0.483 0.000 0.981 492 K CB 0.274 32.393 32.500 -0.635 0.000 0.933 492 K HN 0.533 nan 8.250 nan 0.000 0.477 493 G N 1.936 110.695 108.800 -0.070 0.000 2.350 493 G HA2 -0.193 3.771 3.960 0.006 0.000 0.298 493 G HA3 -0.193 3.771 3.960 0.006 0.000 0.298 493 G C 0.162 175.084 174.900 0.037 0.000 1.037 493 G CA -0.044 45.051 45.100 -0.009 0.000 1.074 493 G HN 1.023 nan 8.290 nan 0.000 0.511 494 G N -1.384 107.462 108.800 0.076 0.000 2.478 494 G HA2 0.722 4.686 3.960 0.006 0.000 0.317 494 G HA3 0.722 4.686 3.960 0.006 0.000 0.317 494 G C 0.908 175.932 174.900 0.206 0.000 1.259 494 G CA 0.184 45.381 45.100 0.162 0.000 0.933 494 G HN 1.129 nan 8.290 nan 0.000 0.478 495 V N 1.755 121.759 119.914 0.149 0.000 2.283 495 V HA 0.133 4.256 4.120 0.006 0.000 0.239 495 V C 0.909 177.129 176.094 0.209 0.000 1.035 495 V CA 0.628 63.009 62.300 0.135 0.000 1.018 495 V CB -0.998 30.866 31.823 0.067 0.000 0.658 495 V HN 0.515 nan 8.190 nan 0.000 0.459 496 N N 0.660 119.416 118.700 0.094 0.000 2.477 496 N HA 0.542 5.285 4.740 0.006 0.000 0.284 496 N C -2.970 172.371 175.510 -0.282 0.000 1.182 496 N CA -1.543 51.490 53.050 -0.028 0.000 0.949 496 N CB 0.956 39.397 38.487 -0.077 0.000 1.204 496 N HN 0.238 nan 8.380 nan 0.000 0.526 497 P HA 0.002 nan 4.420 nan 0.000 0.269 497 P C 0.282 177.239 177.300 -0.572 0.000 1.209 497 P CA -0.183 62.326 63.100 -0.985 0.000 0.776 497 P CB 0.781 31.896 31.700 -0.974 0.000 0.876 498 V N 1.555 121.136 119.914 -0.554 0.000 2.649 498 V HA 0.025 4.148 4.120 0.006 0.000 0.248 498 V C 0.462 176.060 176.094 -0.826 0.000 1.054 498 V CA 1.401 63.221 62.300 -0.800 0.000 1.073 498 V CB -0.531 30.719 31.823 -0.955 0.000 0.699 498 V HN 0.436 nan 8.190 nan 0.000 0.463 499 F N -0.381 119.297 119.950 -0.454 0.000 2.556 499 F HA 0.522 5.052 4.527 0.006 0.000 0.314 499 F C 0.307 175.823 175.800 -0.474 0.000 1.106 499 F CA -0.644 57.127 58.000 -0.382 0.000 0.911 499 F CB 2.082 40.879 39.000 -0.339 0.000 1.190 499 F HN -0.104 nan 8.300 nan 0.000 0.448 500 T N -0.147 114.288 114.554 -0.199 0.000 2.942 500 T HA 0.884 5.237 4.350 0.006 0.000 0.289 500 T C -1.179 173.356 174.700 -0.276 0.000 1.044 500 T CA -0.787 61.136 62.100 -0.295 0.000 1.023 500 T CB 1.857 70.569 68.868 -0.260 0.000 1.123 500 T HN 0.328 nan 8.240 nan 0.000 0.512 501 V N 1.540 121.269 119.914 -0.308 0.000 2.709 501 V HA 0.510 4.633 4.120 0.006 0.000 0.308 501 V C -1.427 174.573 176.094 -0.155 0.000 1.062 501 V CA -0.930 61.235 62.300 -0.225 0.000 0.901 501 V CB 2.020 33.733 31.823 -0.184 0.000 1.003 501 V HN 1.078 nan 8.190 nan 0.000 0.425 502 D N 3.328 123.668 120.400 -0.099 0.000 2.492 502 D HA 0.800 5.443 4.640 0.006 0.000 0.248 502 D C -0.218 176.072 176.300 -0.015 0.000 1.101 502 D CA -0.045 53.915 54.000 -0.067 0.000 0.840 502 D CB 2.032 42.793 40.800 -0.064 0.000 1.209 502 D HN 0.903 nan 8.370 nan 0.000 0.524 503 A N 1.672 124.492 122.820 -0.001 0.000 2.569 503 A HA 0.870 5.194 4.320 0.006 0.000 0.290 503 A C -0.798 176.823 177.584 0.062 0.000 1.136 503 A CA -0.743 51.337 52.037 0.073 0.000 0.710 503 A CB 1.776 20.898 19.000 0.203 0.000 1.303 503 A HN 0.363 nan 8.150 nan 0.000 0.413 504 T N 1.324 115.950 114.554 0.119 0.000 2.824 504 T HA 0.504 4.857 4.350 0.006 0.000 0.282 504 T C -0.252 174.556 174.700 0.180 0.000 0.993 504 T CA -0.096 62.067 62.100 0.105 0.000 0.967 504 T CB 0.687 69.600 68.868 0.075 0.000 0.960 504 T HN 0.439 nan 8.240 nan 0.000 0.441 505 I N 3.908 124.579 120.570 0.167 0.000 2.436 505 I HA 0.232 4.405 4.170 0.006 0.000 0.289 505 I C 0.305 176.516 176.117 0.157 0.000 1.083 505 I CA -0.177 61.264 61.300 0.235 0.000 1.372 505 I CB 0.207 38.312 38.000 0.174 0.000 1.408 505 I HN 0.466 nan 8.210 nan 0.000 0.516 506 N N 4.941 123.738 118.700 0.162 0.000 2.461 506 N HA 0.535 5.279 4.740 0.006 0.000 0.284 506 N C 0.095 175.658 175.510 0.088 0.000 1.049 506 N CA 0.703 53.811 53.050 0.097 0.000 0.889 506 N CB 1.598 40.127 38.487 0.071 0.000 1.365 506 N HN 0.837 nan 8.380 nan 0.000 0.499 507 G N 3.725 112.561 108.800 0.061 0.000 2.543 507 G HA2 -0.358 3.606 3.960 0.006 0.000 0.286 507 G HA3 -0.358 3.606 3.960 0.006 0.000 0.286 507 G C 0.199 175.132 174.900 0.056 0.000 1.153 507 G CA 0.569 45.693 45.100 0.041 0.000 0.968 507 G HN 0.842 nan 8.290 nan 0.000 0.544 508 N N 1.861 120.602 118.700 0.069 0.000 2.275 508 N HA 0.514 5.258 4.740 0.006 0.000 0.236 508 N C 0.494 176.145 175.510 0.235 0.000 1.154 508 N CA 1.156 54.274 53.050 0.114 0.000 0.866 508 N CB 0.693 39.208 38.487 0.046 0.000 1.093 508 N HN 1.270 nan 8.380 nan 0.000 0.515 509 G N -0.491 108.444 108.800 0.225 0.000 2.766 509 G HA2 0.683 4.647 3.960 0.006 0.000 0.288 509 G HA3 0.683 4.647 3.960 0.006 0.000 0.288 509 G C -1.580 173.456 174.900 0.227 0.000 1.408 509 G CA -1.023 44.133 45.100 0.094 0.000 0.852 509 G HN 0.196 nan 8.290 nan 0.000 0.487 510 F N -1.623 118.317 119.950 -0.015 0.000 2.613 510 F HA 0.882 5.412 4.527 0.005 0.000 0.314 510 F C -0.990 174.804 175.800 -0.009 0.000 1.075 510 F CA -1.631 56.377 58.000 0.015 0.000 0.945 510 F CB 1.728 40.723 39.000 -0.009 0.000 1.310 510 F HN 0.416 nan 8.300 nan 0.000 0.467 511 I N 0.815 121.510 120.570 0.209 0.000 2.752 511 I HA 0.808 4.981 4.170 0.006 0.000 0.295 511 I C -0.104 176.101 176.117 0.147 0.000 1.219 511 I CA -0.696 60.669 61.300 0.107 0.000 1.030 511 I CB 2.028 40.050 38.000 0.037 0.000 1.259 511 I HN 1.128 nan 8.210 nan 0.000 0.423 512 G N 2.915 111.784 108.800 0.114 0.000 2.512 512 G HA2 0.491 4.455 3.960 0.006 0.000 0.186 512 G HA3 0.491 4.455 3.960 0.006 0.000 0.186 512 G C -1.662 173.252 174.900 0.023 0.000 1.189 512 G CA -0.302 44.841 45.100 0.072 0.000 0.994 512 G HN 0.486 nan 8.290 nan 0.000 0.506 513 S N -0.532 115.158 115.700 -0.016 0.000 2.547 513 S HA 0.803 5.276 4.470 0.006 0.000 0.281 513 S C -0.147 174.359 174.600 -0.156 0.000 1.118 513 S CA 0.138 58.291 58.200 -0.079 0.000 0.947 513 S CB 1.622 64.782 63.200 -0.065 0.000 1.053 513 S HN 1.465 nan 8.310 nan 0.000 0.482 514 A N 2.814 125.463 122.820 -0.286 0.000 2.325 514 A HA 0.915 5.239 4.320 0.006 0.000 0.333 514 A C -0.199 177.262 177.584 -0.204 0.000 1.155 514 A CA -0.649 51.130 52.037 -0.431 0.000 0.814 514 A CB 0.823 19.124 19.000 -1.165 0.000 1.206 514 A HN 0.880 nan 8.150 nan 0.000 0.482 515 K N -0.681 119.695 120.400 -0.041 0.000 2.454 515 K HA 0.770 5.094 4.320 0.006 0.000 0.279 515 K C -0.650 175.975 176.600 0.042 0.000 1.020 515 K CA -0.404 55.924 56.287 0.068 0.000 0.850 515 K CB 1.031 33.519 32.500 -0.019 0.000 1.529 515 K HN 0.720 nan 8.250 nan 0.000 0.390 516 T N -2.180 112.356 114.554 -0.030 0.000 2.858 516 T HA 0.459 4.812 4.350 0.006 0.000 0.285 516 T C 0.157 174.798 174.700 -0.099 0.000 1.052 516 T CA -0.505 61.514 62.100 -0.135 0.000 1.009 516 T CB 1.005 69.821 68.868 -0.086 0.000 1.241 516 T HN 0.771 nan 8.240 nan 0.000 0.542 517 S N 0.252 115.887 115.700 -0.108 0.000 2.572 517 S HA 0.061 4.535 4.470 0.006 0.000 0.267 517 S C 0.308 174.865 174.600 -0.072 0.000 1.361 517 S CA -0.178 57.968 58.200 -0.089 0.000 1.009 517 S CB -0.232 62.918 63.200 -0.084 0.000 0.888 517 S HN 0.689 nan 8.310 nan 0.000 0.553 518 D N 0.814 121.174 120.400 -0.066 0.000 2.263 518 D HA -0.051 4.593 4.640 0.006 0.000 0.208 518 D C 1.940 178.200 176.300 -0.067 0.000 0.971 518 D CA 1.361 55.324 54.000 -0.062 0.000 0.867 518 D CB -0.476 40.291 40.800 -0.054 0.000 0.929 518 D HN 0.571 nan 8.370 nan 0.000 0.492 519 S N -0.691 114.970 115.700 -0.065 0.000 2.406 519 S HA 0.175 4.649 4.470 0.006 0.000 0.228 519 S C 1.152 175.702 174.600 -0.082 0.000 1.020 519 S CA 1.178 59.339 58.200 -0.065 0.000 0.965 519 S CB -0.288 62.880 63.200 -0.053 0.000 0.798 519 S HN 0.444 nan 8.310 nan 0.000 0.488 520 G N 0.276 109.028 108.800 -0.080 0.000 2.796 520 G HA2 -0.042 3.921 3.960 0.006 0.000 0.571 520 G HA3 -0.042 3.921 3.960 0.006 0.000 0.571 520 G C -0.565 174.309 174.900 -0.044 0.000 1.370 520 G CA -0.324 44.711 45.100 -0.109 0.000 0.856 520 G HN 1.268 nan 8.290 nan 0.000 0.538 521 F N -1.406 118.415 119.950 -0.215 0.000 2.565 521 F HA 0.869 5.399 4.527 0.005 0.000 0.313 521 F C 0.168 175.854 175.800 -0.190 0.000 1.091 521 F CA -0.953 56.918 58.000 -0.215 0.000 0.915 521 F CB 1.534 40.356 39.000 -0.296 0.000 1.208 521 F HN 1.443 nan 8.300 nan 0.000 0.453 522 A N 4.350 127.168 122.820 -0.003 0.000 2.451 522 A HA 0.404 4.727 4.320 0.006 0.000 0.266 522 A C 0.604 178.184 177.584 -0.006 0.000 1.119 522 A CA -0.573 51.436 52.037 -0.046 0.000 0.786 522 A CB -0.024 18.988 19.000 0.019 0.000 1.061 522 A HN 1.018 nan 8.150 nan 0.000 0.503 523 L N 1.223 122.401 121.223 -0.075 0.000 2.554 523 L HA 0.057 4.400 4.340 0.006 0.000 0.226 523 L C 0.563 177.538 176.870 0.174 0.000 1.137 523 L CA 0.438 55.310 54.840 0.053 0.000 0.863 523 L CB -0.430 41.650 42.059 0.035 0.000 0.985 523 L HN 0.745 nan 8.230 nan 0.000 0.451 529 Q N 1.208 121.010 119.800 0.005 0.000 2.172 529 Q HA 0.246 4.589 4.340 0.006 0.000 0.200 529 Q C 0.326 176.282 176.000 -0.073 0.000 0.964 529 Q CA 1.372 57.167 55.803 -0.012 0.000 0.855 529 Q CB 0.103 28.869 28.738 0.048 0.000 0.918 529 Q HN 0.680 nan 8.270 nan 0.000 0.444 530 H N -2.092 116.959 119.070 -0.031 0.000 2.928 530 H HA 0.439 4.999 4.556 0.006 0.000 0.371 530 H C -0.511 174.775 175.328 -0.069 0.000 1.186 530 H CA -0.341 55.679 56.048 -0.047 0.000 1.134 530 H CB 1.455 31.190 29.762 -0.045 0.000 1.824 530 H HN 0.281 nan 8.280 nan 0.000 0.554 531 G N 1.332 110.169 108.800 0.061 0.000 2.630 531 G HA2 -0.097 3.867 3.960 0.006 0.000 0.236 531 G HA3 -0.097 3.867 3.960 0.006 0.000 0.236 531 G C 0.220 175.066 174.900 -0.090 0.000 1.248 531 G CA -0.413 44.668 45.100 -0.032 0.000 0.844 531 G HN 0.528 nan 8.290 nan 0.000 0.588 532 N N -0.265 118.349 118.700 -0.143 0.000 2.381 532 N HA 0.301 5.044 4.740 0.006 0.000 0.241 532 N C 0.562 175.854 175.510 -0.365 0.000 1.279 532 N CA 0.316 53.216 53.050 -0.249 0.000 0.896 532 N CB 0.638 38.995 38.487 -0.216 0.000 1.118 532 N HN 0.701 nan 8.380 nan 0.000 0.438 533 A N 0.971 123.427 122.820 -0.607 0.000 2.444 533 A HA 0.309 4.632 4.320 0.006 0.000 0.273 533 A C -0.197 177.027 177.584 -0.599 0.000 1.136 533 A CA -0.371 51.258 52.037 -0.681 0.000 0.799 533 A CB -0.254 18.243 19.000 -0.839 0.000 1.081 533 A HN 0.377 nan 8.150 nan 0.000 0.509 534 V N 3.781 123.373 119.914 -0.535 0.000 2.384 534 V HA 0.531 4.654 4.120 0.006 0.000 0.287 534 V C -0.777 175.036 176.094 -0.469 0.000 1.020 534 V CA -0.239 61.841 62.300 -0.365 0.000 0.850 534 V CB 0.604 32.284 31.823 -0.240 0.000 0.987 534 V HN 0.687 nan 8.190 nan 0.000 0.436 535 F N 2.771 122.674 119.950 -0.078 0.000 2.540 535 F HA 0.774 5.304 4.527 0.005 0.000 0.317 535 F C 0.329 176.098 175.800 -0.051 0.000 1.104 535 F CA -0.305 57.680 58.000 -0.025 0.000 0.913 535 F CB 2.459 41.543 39.000 0.140 0.000 1.170 535 F HN 0.571 nan 8.300 nan 0.000 0.450 536 S N 0.824 116.603 115.700 0.132 0.000 2.579 536 S HA 0.481 4.954 4.470 0.006 0.000 0.272 536 S C -0.687 173.897 174.600 -0.027 0.000 1.141 536 S CA -0.861 57.355 58.200 0.026 0.000 0.843 536 S CB 1.784 64.976 63.200 -0.014 0.000 1.122 536 S HN 0.708 nan 8.310 nan 0.000 0.468 537 D N 0.128 120.499 120.400 -0.048 0.000 2.737 537 D HA -0.136 4.507 4.640 0.006 0.000 0.233 537 D C -0.383 175.859 176.300 -0.096 0.000 1.155 537 D CA 0.611 54.574 54.000 -0.062 0.000 0.667 537 D CB -1.178 39.595 40.800 -0.045 0.000 1.060 537 D HN 0.592 nan 8.370 nan 0.000 0.427 538 I N 0.523 121.015 120.570 -0.129 0.000 2.496 538 I HA 0.038 4.211 4.170 0.006 0.000 0.285 538 I C 1.278 177.318 176.117 -0.128 0.000 1.080 538 I CA -0.103 61.096 61.300 -0.167 0.000 1.404 538 I CB 0.844 38.691 38.000 -0.255 0.000 1.403 538 I HN 0.056 nan 8.210 nan 0.000 0.539 539 K N 5.950 126.309 120.400 -0.070 0.000 2.349 539 K HA 0.318 4.642 4.320 0.006 0.000 0.289 539 K C -0.801 175.797 176.600 -0.004 0.000 1.064 539 K CA -0.239 56.025 56.287 -0.038 0.000 0.947 539 K CB 0.821 33.305 32.500 -0.027 0.000 1.007 539 K HN 0.477 nan 8.250 nan 0.000 0.478 540 V N 5.523 125.458 119.914 0.034 0.000 2.448 540 V HA 0.411 4.535 4.120 0.006 0.000 0.295 540 V C -1.269 174.871 176.094 0.076 0.000 1.025 540 V CA -0.748 61.635 62.300 0.139 0.000 0.859 540 V CB 1.499 33.454 31.823 0.220 0.000 0.988 540 V HN 0.851 nan 8.190 nan 0.000 0.431 541 N N 4.732 123.436 118.700 0.007 0.000 2.400 541 N HA 0.718 5.462 4.740 0.006 0.000 0.288 541 N C -0.153 175.117 175.510 -0.399 0.000 1.024 541 N CA 0.036 52.987 53.050 -0.165 0.000 0.894 541 N CB 2.198 40.623 38.487 -0.104 0.000 1.173 541 N HN 0.996 nan 8.380 nan 0.000 0.487 542 G N -0.503 107.743 108.800 -0.923 0.000 2.694 542 G HA2 0.726 4.690 3.960 0.006 0.000 0.290 542 G HA3 0.726 4.690 3.960 0.006 0.000 0.290 542 G C -1.066 173.077 174.900 -1.262 0.000 1.386 542 G CA -0.689 43.525 45.100 -1.477 0.000 0.872 542 G HN 0.541 nan 8.290 nan 0.000 0.475 543 G N -1.393 106.852 108.800 -0.925 0.000 2.642 543 G HA2 0.629 4.592 3.960 0.006 0.000 0.293 543 G HA3 0.629 4.592 3.960 0.006 0.000 0.293 543 G C -1.685 172.544 174.900 -1.117 0.000 1.341 543 G CA -0.736 43.856 45.100 -0.848 0.000 0.916 543 G HN 0.384 nan 8.290 nan 0.000 0.474 544 F N 0.332 119.899 119.950 -0.637 0.000 2.420 544 F HA 0.604 5.134 4.527 0.005 0.000 0.342 544 F C -0.496 174.951 175.800 -0.588 0.000 1.113 544 F CA -0.367 57.352 58.000 -0.468 0.000 1.059 544 F CB 1.733 40.667 39.000 -0.110 0.000 1.128 544 F HN 0.257 nan 8.300 nan 0.000 0.475 545 Y N 0.697 121.129 120.300 0.220 0.000 2.524 545 Y HA 0.751 5.305 4.550 0.006 0.000 0.344 545 Y C 0.547 176.484 175.900 0.062 0.000 1.012 545 Y CA -1.454 56.727 58.100 0.137 0.000 1.068 545 Y CB 1.725 40.276 38.460 0.152 0.000 1.249 545 Y HN 0.880 nan 8.280 nan 0.000 0.468 546 G N 1.474 110.294 108.800 0.034 0.000 2.712 546 G HA2 -0.153 3.811 3.960 0.006 0.000 0.683 546 G HA3 -0.153 3.811 3.960 0.006 0.000 0.683 546 G C -2.400 172.265 174.900 -0.391 0.000 1.320 546 G CA -0.855 43.893 45.100 -0.587 0.000 0.847 546 G HN 0.437 nan 8.290 nan 0.000 0.553 547 P HA -0.083 nan 4.420 nan 0.000 0.216 547 P C 1.516 178.726 177.300 -0.150 0.000 1.157 547 P CA 3.174 66.130 63.100 -0.241 0.000 0.880 547 P CB -0.028 31.559 31.700 -0.188 0.000 0.791 548 T N -6.161 108.313 114.554 -0.132 0.000 3.571 548 T HA 0.682 5.035 4.350 0.006 0.000 0.292 548 T C 0.547 175.181 174.700 -0.111 0.000 0.994 548 T CA -0.073 61.947 62.100 -0.134 0.000 0.996 548 T CB -0.427 68.361 68.868 -0.135 0.000 1.185 548 T HN 0.171 nan 8.240 nan 0.000 0.482 549 A N 0.068 122.876 122.820 -0.020 0.000 2.860 549 A HA -0.104 4.219 4.320 0.006 0.000 0.267 549 A C 1.798 179.575 177.584 0.322 0.000 1.421 549 A CA 1.002 53.132 52.037 0.155 0.000 0.831 549 A CB -2.215 16.802 19.000 0.027 0.000 1.041 549 A HN 1.311 nan 8.150 nan 0.000 0.623 550 G N -1.186 107.736 108.800 0.204 0.000 2.625 550 G HA2 0.301 4.265 3.960 0.006 0.000 0.214 550 G HA3 0.301 4.265 3.960 0.006 0.000 0.214 550 G C 0.351 175.474 174.900 0.372 0.000 1.132 550 G CA 1.038 46.271 45.100 0.222 0.000 0.782 550 G HN 0.801 nan 8.290 nan 0.000 0.538 551 E N -0.900 119.577 120.200 0.462 0.000 2.314 551 E HA 0.544 4.898 4.350 0.006 0.000 0.272 551 E C -1.174 175.669 176.600 0.405 0.000 0.884 551 E CA -0.941 55.750 56.400 0.484 0.000 0.753 551 E CB 2.478 32.439 29.700 0.435 0.000 1.213 551 E HN 0.133 nan 8.360 nan 0.000 0.432 552 L N -1.318 120.052 121.223 0.245 0.000 2.350 552 L HA 1.013 5.356 4.340 0.006 0.000 0.260 552 L C -0.283 176.615 176.870 0.048 0.000 1.015 552 L CA -0.459 54.325 54.840 -0.092 0.000 0.821 552 L CB 2.114 43.804 42.059 -0.615 0.000 1.370 552 L HN 0.578 nan 8.230 nan 0.000 0.416 553 G N -1.236 107.581 108.800 0.028 0.000 2.646 553 G HA2 0.782 4.745 3.960 0.006 0.000 0.291 553 G HA3 0.782 4.745 3.960 0.006 0.000 0.291 553 G C -1.204 173.455 174.900 -0.401 0.000 1.445 553 G CA -0.244 44.786 45.100 -0.117 0.000 0.814 553 G HN 1.186 nan 8.290 nan 0.000 0.495 554 G N -0.892 107.252 108.800 -1.094 0.000 2.495 554 G HA2 0.721 4.684 3.960 0.006 0.000 0.294 554 G HA3 0.721 4.684 3.960 0.006 0.000 0.294 554 G C -1.456 172.791 174.900 -1.089 0.000 1.397 554 G CA 0.084 44.586 45.100 -0.998 0.000 0.790 554 G HN 1.096 nan 8.290 nan 0.000 0.486 555 Q N -1.235 118.339 119.800 -0.378 0.000 2.511 555 Q HA 0.794 5.138 4.340 0.006 0.000 0.289 555 Q C -1.906 174.211 176.000 0.195 0.000 1.021 555 Q CA -0.966 54.754 55.803 -0.139 0.000 0.785 555 Q CB 2.700 31.374 28.738 -0.106 0.000 1.472 555 Q HN 1.287 nan 8.270 nan 0.000 0.411 556 F N -1.455 118.566 119.950 0.119 0.000 2.668 556 F HA 0.800 5.330 4.527 0.006 0.000 0.309 556 F C -1.566 174.305 175.800 0.119 0.000 1.117 556 F CA -0.878 57.144 58.000 0.036 0.000 0.951 556 F CB 1.232 40.205 39.000 -0.044 0.000 1.323 556 F HN 0.928 nan 8.300 nan 0.000 0.451 557 H N -1.462 117.769 119.070 0.268 0.000 3.079 557 H HA 0.733 5.293 4.556 0.006 0.000 0.356 557 H C -2.249 173.257 175.328 0.296 0.000 1.221 557 H CA -0.944 55.240 56.048 0.227 0.000 1.185 557 H CB 1.733 31.609 29.762 0.191 0.000 1.882 557 H HN 1.054 nan 8.280 nan 0.000 0.543 558 H N 0.540 119.732 119.070 0.203 0.000 3.038 558 H HA 0.493 5.052 4.556 0.005 0.000 0.362 558 H C -1.529 173.858 175.328 0.098 0.000 1.167 558 H CA -0.924 55.208 56.048 0.141 0.000 1.197 558 H CB 1.846 31.675 29.762 0.112 0.000 1.840 558 H HN 0.772 nan 8.280 nan 0.000 0.540 559 K N 2.747 122.937 120.400 -0.351 0.000 2.394 559 K HA 0.631 4.955 4.320 0.006 0.000 0.260 559 K C -1.517 174.920 176.600 -0.272 0.000 0.967 559 K CA -0.377 55.803 56.287 -0.178 0.000 0.855 559 K CB 1.374 33.890 32.500 0.026 0.000 1.101 559 K HN 0.433 nan 8.250 nan 0.000 0.433 560 S N 3.016 118.668 115.700 -0.081 0.000 2.564 560 S HA 0.451 4.925 4.470 0.006 0.000 0.274 560 S C -1.759 172.844 174.600 0.005 0.000 1.124 560 S CA -0.843 57.357 58.200 0.000 0.000 0.869 560 S CB 0.991 64.279 63.200 0.146 0.000 1.105 560 S HN 0.657 nan 8.310 nan 0.000 0.472 561 D N 2.520 122.923 120.400 0.004 0.000 2.458 561 D HA 0.474 5.117 4.640 0.006 0.000 0.258 561 D C -0.598 175.689 176.300 -0.022 0.000 1.134 561 D CA -0.439 53.557 54.000 -0.006 0.000 0.915 561 D CB 0.501 41.303 40.800 0.003 0.000 1.028 561 D HN 0.257 nan 8.370 nan 0.000 0.508 562 N N 0.740 119.412 118.700 -0.047 0.000 2.469 562 N HA 0.783 5.526 4.740 0.006 0.000 0.286 562 N C -0.294 175.168 175.510 -0.081 0.000 1.275 562 N CA -0.780 52.240 53.050 -0.051 0.000 0.790 562 N CB 2.275 40.724 38.487 -0.062 0.000 1.446 562 N HN 0.379 nan 8.380 nan 0.000 0.501 563 G N 0.324 109.088 108.800 -0.060 0.000 2.421 563 G HA2 0.022 3.986 3.960 0.006 0.000 0.360 563 G HA3 0.022 3.986 3.960 0.006 0.000 0.360 563 G C -1.177 173.829 174.900 0.176 0.000 1.219 563 G CA -0.650 44.396 45.100 -0.090 0.000 1.257 563 G HN 0.430 nan 8.290 nan 0.000 0.609 564 S N -0.988 114.799 115.700 0.145 0.000 2.677 564 S HA 0.929 5.402 4.470 0.006 0.000 0.304 564 S C -0.534 173.925 174.600 -0.235 0.000 1.108 564 S CA -0.382 57.706 58.200 -0.186 0.000 0.944 564 S CB 2.608 65.250 63.200 -0.931 0.000 1.127 564 S HN 1.808 nan 8.310 nan 0.000 0.511 565 V N 0.450 120.039 119.914 -0.543 0.000 3.036 565 V HA 0.761 4.885 4.120 0.006 0.000 0.288 565 V C -1.088 175.187 176.094 0.302 0.000 1.407 565 V CA -0.080 62.195 62.300 -0.042 0.000 0.983 565 V CB 1.713 33.489 31.823 -0.077 0.000 1.128 565 V HN 1.048 nan 8.190 nan 0.000 0.439 566 G N 3.983 113.050 108.800 0.445 0.000 2.683 566 G HA2 0.939 4.903 3.960 0.006 0.000 0.299 566 G HA3 0.939 4.903 3.960 0.006 0.000 0.299 566 G C -0.804 174.097 174.900 0.002 0.000 1.432 566 G CA -0.017 45.251 45.100 0.281 0.000 0.978 566 G HN 1.623 nan 8.290 nan 0.000 0.513 567 A N 1.421 124.058 122.820 -0.306 0.000 2.455 567 A HA 0.873 5.196 4.320 0.006 0.000 0.300 567 A C -0.505 176.899 177.584 -0.300 0.000 1.040 567 A CA -0.568 51.247 52.037 -0.371 0.000 0.697 567 A CB 1.840 20.361 19.000 -0.798 0.000 1.265 567 A HN 2.051 nan 8.150 nan 0.000 0.407 568 V N -0.210 119.652 119.914 -0.087 0.000 2.823 568 V HA 1.008 5.131 4.120 0.006 0.000 0.312 568 V C -0.769 175.215 176.094 -0.184 0.000 1.072 568 V CA -0.980 61.195 62.300 -0.209 0.000 0.937 568 V CB 1.041 32.736 31.823 -0.212 0.000 1.013 568 V HN 1.481 nan 8.190 nan 0.000 0.430 569 F N 0.491 120.162 119.950 -0.465 0.000 2.631 569 F HA 1.044 5.574 4.527 0.005 0.000 0.308 569 F C -0.111 175.275 175.800 -0.691 0.000 1.097 569 F CA -0.491 57.163 58.000 -0.576 0.000 0.952 569 F CB 1.526 40.488 39.000 -0.064 0.000 1.307 569 F HN 0.975 nan 8.300 nan 0.000 0.450 570 G N 0.135 108.697 108.800 -0.397 0.000 2.660 570 G HA2 0.912 4.876 3.960 0.006 0.000 0.294 570 G HA3 0.912 4.876 3.960 0.006 0.000 0.294 570 G C -2.182 172.897 174.900 0.298 0.000 1.369 570 G CA -0.656 44.453 45.100 0.014 0.000 0.912 570 G HN 1.486 nan 8.290 nan 0.000 0.479 571 A N 0.533 123.532 122.820 0.297 0.000 2.604 571 A HA 0.816 5.139 4.320 0.006 0.000 0.295 571 A C -1.076 176.761 177.584 0.420 0.000 1.067 571 A CA -0.712 51.547 52.037 0.370 0.000 0.683 571 A CB 1.957 21.197 19.000 0.400 0.000 1.281 571 A HN 0.727 nan 8.150 nan 0.000 0.407 572 K N 0.841 121.459 120.400 0.363 0.000 2.207 572 K HA 0.507 4.831 4.320 0.006 0.000 0.255 572 K C -0.021 176.600 176.600 0.034 0.000 0.941 572 K CA -0.712 55.732 56.287 0.262 0.000 0.825 572 K CB 1.472 34.098 32.500 0.211 0.000 1.119 572 K HN 0.788 nan 8.250 nan 0.000 0.430 573 R N 2.449 122.794 120.500 -0.258 0.000 2.590 573 R HA 0.025 4.369 4.340 0.006 0.000 0.274 573 R C -0.373 175.811 176.300 -0.193 0.000 1.061 573 R CA 0.075 55.771 56.100 -0.673 0.000 1.081 573 R CB 0.645 30.555 30.300 -0.650 0.000 0.984 573 R HN 0.522 nan 8.270 nan 0.000 0.448 574 Q N 3.484 123.215 119.800 -0.116 0.000 2.241 574 Q HA 0.418 4.762 4.340 0.006 0.000 0.262 574 Q C 0.099 176.203 176.000 0.174 0.000 1.014 574 Q CA -0.717 55.133 55.803 0.078 0.000 0.885 574 Q CB 1.812 30.630 28.738 0.133 0.000 1.311 574 Q HN 0.684 nan 8.270 nan 0.000 0.461 575 I N -3.483 117.208 120.570 0.203 0.000 3.170 575 I HA 0.641 4.815 4.170 0.006 0.000 0.312 575 I C 0.083 176.292 176.117 0.153 0.000 1.085 575 I CA -0.869 60.539 61.300 0.181 0.000 0.999 575 I CB 2.251 40.320 38.000 0.116 0.000 1.233 575 I HN 0.723 nan 8.210 nan 0.000 0.467 576 E N 0.000 120.243 120.200 0.072 0.000 2.725 576 E HA 0.000 4.353 4.350 0.006 0.000 0.291 576 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 576 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 576 E HN 0.000 nan 8.360 nan 0.000 0.440