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 3day_1_A DATA FIRST_RESID 33 DATA SEQUENCE LQWGHQEVPA KFNFASDVLD HWADMEKAGK RPPSPALWWV NGKGKELMWN DATA SEQUENCE FRELSENSQQ AANVLSGACG LQRGDRVAVV LPRVPEWWLV ILGCIRAGLI DATA SEQUENCE FMPGTIQMKS TDILYRLQMS KAKAIVAGDE VIQEVDTVAS ECPSLRIKLL DATA SEQUENCE VSEKSCDGWL NFKKLLNEAS TTHHCVETGS QEASAIYFTS GTSGLPKMAE DATA SEQUENCE HSYSSLGLKA KMDAGWTGLQ ASDIMWTISD TGWILNILCS LMEPWALGAC DATA SEQUENCE TFVHLLPKFD PLVILKTLSS YPIKSMMGAP IVYRMLLQQD LSSYKFPHLQ DATA SEQUENCE NCVTVGESLL PETLENWRAQ TGLDIRESYG QTETGLTCMV SKTMKIKPGY DATA SEQUENCE MGTAASCYDV QIIDDKGNVL PPGTEGDIGI RVKPIRPIGI FSGYVDNPDK DATA SEQUENCE TAANIRGDFW LLGDRGIKDE DGYFQFMGRA DDIINSSGYR IGPSEVENAL DATA SEQUENCE MEHPAVVETA VISSPDXXRG EVVKAFVVLA SQFLSHDPEQ LTKELQQHVK DATA SEQUENCE SVTAPYKYPR KIEFVLNLPK TVTGKIQRAK LRDKEWK 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.812 176.870 -0.097 0.000 1.165 33 L CA 0.000 54.683 54.840 -0.261 0.000 0.813 33 L CB 0.000 41.697 42.059 -0.603 0.000 0.961 34 Q N 4.623 124.384 119.800 -0.066 0.000 2.506 34 Q HA 0.384 4.718 4.340 -0.009 0.000 0.242 34 Q C -0.833 175.278 176.000 0.185 0.000 1.060 34 Q CA -0.368 55.477 55.803 0.070 0.000 0.826 34 Q CB 1.152 29.917 28.738 0.045 0.000 1.169 34 Q HN 0.472 nan 8.270 nan 0.000 0.521 35 W N 1.711 123.013 121.300 0.003 0.000 1.177 35 W HA 0.588 5.245 4.660 -0.005 0.000 0.309 35 W C -0.079 176.419 176.519 -0.036 0.000 0.863 35 W CA -1.080 56.261 57.345 -0.005 0.000 1.725 35 W CB -0.849 28.618 29.460 0.012 0.000 1.770 35 W HN 0.588 nan 8.180 nan 0.000 0.479 36 G N 1.863 110.755 108.800 0.153 0.000 2.750 36 G HA2 -0.024 3.931 3.960 -0.009 0.000 0.228 36 G HA3 -0.024 3.931 3.960 -0.009 0.000 0.228 36 G C -0.777 174.131 174.900 0.013 0.000 1.367 36 G CA 0.485 45.586 45.100 0.002 0.000 0.871 36 G HN 1.569 nan 8.290 nan 0.000 0.560 37 H N -1.917 117.110 119.070 -0.072 0.000 2.907 37 H HA 0.832 5.382 4.556 -0.010 0.000 0.361 37 H C -0.156 175.106 175.328 -0.109 0.000 1.194 37 H CA -0.739 55.263 56.048 -0.076 0.000 1.152 37 H CB 1.004 30.745 29.762 -0.034 0.000 1.867 37 H HN 0.755 nan 8.280 nan 0.000 0.561 38 Q N 0.178 119.962 119.800 -0.027 0.000 2.248 38 Q HA 0.327 4.661 4.340 -0.009 0.000 0.263 38 Q C -0.885 175.151 176.000 0.060 0.000 1.007 38 Q CA -1.004 54.751 55.803 -0.081 0.000 0.877 38 Q CB 2.270 30.951 28.738 -0.094 0.000 1.315 38 Q HN 0.674 nan 8.270 nan 0.000 0.454 39 E N 1.504 121.701 120.200 -0.005 0.000 2.173 39 E HA 0.328 4.672 4.350 -0.009 0.000 0.249 39 E C -0.881 175.719 176.600 -0.001 0.000 0.923 39 E CA -0.358 56.059 56.400 0.029 0.000 0.754 39 E CB 1.040 30.749 29.700 0.015 0.000 1.177 39 E HN 0.358 nan 8.360 nan 0.000 0.430 40 V N -0.265 119.655 119.914 0.011 0.000 3.007 40 V HA 0.628 4.742 4.120 -0.009 0.000 0.311 40 V C -2.453 173.657 176.094 0.027 0.000 1.120 40 V CA -2.460 59.840 62.300 0.001 0.000 0.980 40 V CB 1.352 33.167 31.823 -0.012 0.000 1.033 40 V HN 0.336 nan 8.190 nan 0.000 0.429 41 P HA 0.218 nan 4.420 nan 0.000 0.268 41 P C 0.917 178.260 177.300 0.073 0.000 1.208 41 P CA 0.497 63.636 63.100 0.065 0.000 0.777 41 P CB 1.006 32.769 31.700 0.105 0.000 0.875 42 A N 2.775 125.630 122.820 0.059 0.000 1.940 42 A HA -0.117 4.197 4.320 -0.009 0.000 0.219 42 A C 0.957 178.584 177.584 0.073 0.000 1.176 42 A CA 1.416 53.486 52.037 0.054 0.000 0.631 42 A CB -0.343 18.677 19.000 0.034 0.000 0.814 42 A HN 0.505 nan 8.150 nan 0.000 0.446 43 K N -1.850 118.601 120.400 0.086 0.000 2.316 43 K HA 0.678 4.992 4.320 -0.009 0.000 0.251 43 K C -1.713 175.005 176.600 0.197 0.000 0.934 43 K CA -0.422 55.918 56.287 0.089 0.000 0.802 43 K CB 1.913 34.428 32.500 0.025 0.000 1.171 43 K HN 0.215 nan 8.250 nan 0.000 0.426 44 F N 1.275 121.235 119.950 0.017 0.000 2.665 44 F HA 0.375 4.896 4.527 -0.010 0.000 0.308 44 F C -1.455 174.372 175.800 0.046 0.000 1.112 44 F CA -0.631 57.405 58.000 0.059 0.000 0.972 44 F CB 1.909 40.981 39.000 0.121 0.000 1.295 44 F HN 0.480 nan 8.300 nan 0.000 0.440 45 N N 4.931 123.194 118.700 -0.728 0.000 2.537 45 N HA 0.111 4.845 4.740 -0.009 0.000 0.281 45 N C -0.423 174.842 175.510 -0.408 0.000 1.097 45 N CA -0.339 52.524 53.050 -0.312 0.000 0.964 45 N CB 1.241 39.592 38.487 -0.226 0.000 1.588 45 N HN 0.700 nan 8.380 nan 0.000 0.511 46 F N 3.851 123.764 119.950 -0.063 0.000 2.171 46 F HA -0.013 4.508 4.527 -0.009 0.000 0.300 46 F C 2.086 177.936 175.800 0.084 0.000 1.090 46 F CA 2.085 60.138 58.000 0.089 0.000 1.293 46 F CB 0.173 39.380 39.000 0.345 0.000 1.013 46 F HN 0.700 nan 8.300 nan 0.000 0.486 47 A N -0.271 122.690 122.820 0.235 0.000 1.855 47 A HA -0.195 4.120 4.320 -0.009 0.000 0.215 47 A C 2.374 179.959 177.584 0.002 0.000 1.191 47 A CA 2.252 54.382 52.037 0.155 0.000 0.613 47 A CB -1.407 17.697 19.000 0.174 0.000 0.829 47 A HN 0.479 nan 8.150 nan 0.000 0.442 48 S N -0.484 115.184 115.700 -0.054 0.000 2.387 48 S HA -0.116 4.349 4.470 -0.009 0.000 0.226 48 S C 1.308 175.812 174.600 -0.160 0.000 1.026 48 S CA 1.355 59.502 58.200 -0.089 0.000 0.972 48 S CB -0.352 62.796 63.200 -0.087 0.000 0.814 48 S HN 0.485 nan 8.310 nan 0.000 0.477 49 D N 0.441 120.672 120.400 -0.281 0.000 2.305 49 D HA 0.211 4.845 4.640 -0.009 0.000 0.206 49 D C 1.712 177.833 176.300 -0.298 0.000 0.974 49 D CA 0.565 54.369 54.000 -0.327 0.000 0.871 49 D CB 0.638 41.086 40.800 -0.586 0.000 0.947 49 D HN 0.417 nan 8.370 nan 0.000 0.516 50 V N -0.038 119.657 119.914 -0.364 0.000 3.054 50 V HA 0.023 4.137 4.120 -0.009 0.000 0.227 50 V C 1.956 177.923 176.094 -0.212 0.000 1.252 50 V CA -0.023 62.048 62.300 -0.381 0.000 1.279 50 V CB -0.056 31.304 31.823 -0.771 0.000 1.118 50 V HN -0.002 nan 8.190 nan 0.000 0.504 51 L N 0.823 121.945 121.223 -0.169 0.000 2.017 51 L HA -0.121 4.213 4.340 -0.009 0.000 0.208 51 L C 1.929 178.865 176.870 0.110 0.000 1.073 51 L CA 2.209 57.133 54.840 0.140 0.000 0.745 51 L CB -0.616 41.564 42.059 0.201 0.000 0.894 51 L HN 0.307 nan 8.230 nan 0.000 0.432 52 D N -2.003 118.405 120.400 0.013 0.000 2.312 52 D HA -0.181 4.454 4.640 -0.009 0.000 0.211 52 D C 1.891 178.158 176.300 -0.056 0.000 0.964 52 D CA 1.004 55.005 54.000 0.002 0.000 0.877 52 D CB -0.044 40.750 40.800 -0.009 0.000 0.924 52 D HN 0.564 nan 8.370 nan 0.000 0.515 53 H N -0.711 118.210 119.070 -0.249 0.000 2.319 53 H HA -0.175 4.376 4.556 -0.010 0.000 0.299 53 H C 1.794 176.873 175.328 -0.415 0.000 1.092 53 H CA 2.019 57.821 56.048 -0.410 0.000 1.302 53 H CB -0.426 28.943 29.762 -0.655 0.000 1.373 53 H HN 0.201 nan 8.280 nan 0.000 0.497 54 W N 0.522 121.646 121.300 -0.293 0.000 2.381 54 W HA -0.047 4.607 4.660 -0.010 0.000 0.301 54 W C 2.951 179.336 176.519 -0.223 0.000 1.205 54 W CA 0.859 57.939 57.345 -0.442 0.000 1.285 54 W CB -0.484 28.495 29.460 -0.803 0.000 1.133 54 W HN 0.336 nan 8.180 nan 0.000 0.521 55 A N 0.832 123.735 122.820 0.137 0.000 1.892 55 A HA -0.265 4.049 4.320 -0.009 0.000 0.218 55 A C 1.663 179.255 177.584 0.013 0.000 1.188 55 A CA 2.335 54.440 52.037 0.113 0.000 0.631 55 A CB -0.992 18.064 19.000 0.094 0.000 0.822 55 A HN 0.188 nan 8.150 nan 0.000 0.447 56 D N -0.326 120.035 120.400 -0.065 0.000 2.144 56 D HA -0.145 4.489 4.640 -0.009 0.000 0.199 56 D C 2.068 178.304 176.300 -0.107 0.000 0.984 56 D CA 1.287 55.235 54.000 -0.088 0.000 0.834 56 D CB -0.367 40.369 40.800 -0.107 0.000 0.955 56 D HN 0.420 nan 8.370 nan 0.000 0.465 57 M N 0.382 119.871 119.600 -0.185 0.000 2.149 57 M HA -0.132 4.343 4.480 -0.009 0.000 0.261 57 M C 1.988 178.269 176.300 -0.032 0.000 1.064 57 M CA 1.275 56.494 55.300 -0.135 0.000 1.102 57 M CB -0.638 31.862 32.600 -0.167 0.000 1.369 57 M HN 0.097 nan 8.290 nan 0.000 0.408 58 E N 0.486 120.690 120.200 0.007 0.000 2.047 58 E HA -0.147 4.198 4.350 -0.009 0.000 0.191 58 E C 2.079 178.690 176.600 0.018 0.000 0.987 58 E CA 1.030 57.453 56.400 0.038 0.000 0.799 58 E CB 0.023 29.771 29.700 0.080 0.000 0.752 58 E HN 0.485 nan 8.360 nan 0.000 0.449 59 K N 0.409 120.813 120.400 0.008 0.000 2.097 59 K HA -0.062 4.252 4.320 -0.009 0.000 0.206 59 K C 1.862 178.458 176.600 -0.006 0.000 1.049 59 K CA 1.078 57.365 56.287 0.001 0.000 0.933 59 K CB -0.006 32.493 32.500 -0.002 0.000 0.717 59 K HN 0.010 nan 8.250 nan 0.000 0.442 60 A N 0.463 123.274 122.820 -0.016 0.000 2.259 60 A HA 0.176 4.490 4.320 -0.009 0.000 0.208 60 A C 1.321 178.901 177.584 -0.007 0.000 1.201 60 A CA 0.714 52.742 52.037 -0.015 0.000 0.824 60 A CB -0.553 18.431 19.000 -0.026 0.000 0.838 60 A HN 0.423 nan 8.150 nan 0.000 0.485 61 G N -0.218 108.581 108.800 -0.001 0.000 2.168 61 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.257 61 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.257 61 G C 0.867 175.772 174.900 0.008 0.000 0.997 61 G CA 0.945 46.048 45.100 0.005 0.000 0.708 61 G HN 0.583 nan 8.290 nan 0.000 0.520 62 K N -0.920 119.482 120.400 0.003 0.000 2.361 62 K HA 0.133 4.447 4.320 -0.009 0.000 0.196 62 K C 1.272 177.889 176.600 0.028 0.000 1.039 62 K CA 0.377 56.669 56.287 0.009 0.000 1.001 62 K CB 0.466 32.962 32.500 -0.007 0.000 0.795 62 K HN 0.402 nan 8.250 nan 0.000 0.495 63 R N 0.977 121.497 120.500 0.034 0.000 2.698 63 R HA 0.254 4.588 4.340 -0.009 0.000 0.275 63 R C -2.919 173.410 176.300 0.050 0.000 1.001 63 R CA -2.040 54.093 56.100 0.056 0.000 0.896 63 R CB 1.817 32.171 30.300 0.090 0.000 1.218 63 R HN -0.209 nan 8.270 nan 0.000 0.462 64 P HA 0.181 nan 4.420 nan 0.000 0.272 64 P C -2.613 174.722 177.300 0.059 0.000 1.230 64 P CA -1.492 61.633 63.100 0.042 0.000 0.788 64 P CB -0.016 31.705 31.700 0.034 0.000 0.949 65 P HA 0.048 nan 4.420 nan 0.000 0.260 65 P C -0.628 176.715 177.300 0.072 0.000 1.207 65 P CA 0.879 64.017 63.100 0.062 0.000 0.780 65 P CB -0.081 31.634 31.700 0.025 0.000 0.789 66 S N 6.036 121.821 115.700 0.142 0.000 2.472 66 S HA 0.540 5.004 4.470 -0.009 0.000 0.303 66 S C -2.492 172.193 174.600 0.142 0.000 1.099 66 S CA -1.716 56.580 58.200 0.160 0.000 1.077 66 S CB 1.049 64.371 63.200 0.203 0.000 1.031 66 S HN 0.297 nan 8.310 nan 0.000 0.487 67 P HA 0.235 nan 4.420 nan 0.000 0.268 67 P C -0.104 177.149 177.300 -0.078 0.000 1.204 67 P CA -0.127 62.968 63.100 -0.008 0.000 0.768 67 P CB 0.949 32.655 31.700 0.011 0.000 0.842 68 A N 3.619 126.237 122.820 -0.336 0.000 1.999 68 A HA 0.263 4.577 4.320 -0.009 0.000 0.200 68 A C 0.275 177.893 177.584 0.057 0.000 1.363 68 A CA 0.656 52.271 52.037 -0.704 0.000 0.844 68 A CB -0.027 17.905 19.000 -1.779 0.000 0.954 68 A HN 0.482 nan 8.150 nan 0.000 0.481 69 L N -0.872 120.408 121.223 0.096 0.000 2.439 69 L HA 0.665 5.000 4.340 -0.009 0.000 0.270 69 L C -2.183 174.880 176.870 0.322 0.000 0.972 69 L CA -0.557 54.408 54.840 0.209 0.000 0.836 69 L CB 1.842 43.936 42.059 0.058 0.000 1.255 69 L HN 0.324 nan 8.230 nan 0.000 0.404 70 W N 6.699 128.013 121.300 0.023 0.000 2.475 70 W HA 0.467 5.121 4.660 -0.010 0.000 0.320 70 W C -2.023 174.301 176.519 -0.324 0.000 1.022 70 W CA -1.642 55.683 57.345 -0.032 0.000 1.240 70 W CB 1.445 30.927 29.460 0.037 0.000 1.328 70 W HN 0.688 nan 8.180 nan 0.000 0.439 71 W N 8.374 129.672 121.300 -0.005 0.000 2.632 71 W HA 0.614 5.269 4.660 -0.009 0.000 0.328 71 W C -1.207 175.122 176.519 -0.317 0.000 1.044 71 W CA -0.844 56.301 57.345 -0.334 0.000 1.225 71 W CB 1.346 30.745 29.460 -0.101 0.000 1.396 71 W HN 0.314 nan 8.180 nan 0.000 0.499 72 V N 4.041 123.075 119.914 -1.468 0.000 2.962 72 V HA 0.539 4.653 4.120 -0.009 0.000 0.313 72 V C -0.056 174.895 176.094 -1.906 0.000 1.099 72 V CA -0.688 60.784 62.300 -1.380 0.000 0.971 72 V CB 2.059 33.305 31.823 -0.963 0.000 1.028 72 V HN 0.787 nan 8.190 nan 0.000 0.430 73 N N 1.443 119.301 118.700 -1.405 0.000 2.299 73 N HA 0.265 5.000 4.740 -0.009 0.000 0.187 73 N C 1.276 176.481 175.510 -0.509 0.000 1.099 73 N CA 0.787 53.294 53.050 -0.904 0.000 0.867 73 N CB 0.756 38.983 38.487 -0.434 0.000 0.974 73 N HN 2.038 nan 8.380 nan 0.000 0.477 74 G N 0.410 108.887 108.800 -0.538 0.000 2.159 74 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.256 74 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.256 74 G C 0.515 175.392 174.900 -0.039 0.000 0.977 74 G CA 0.603 45.629 45.100 -0.123 0.000 0.652 74 G HN 0.499 nan 8.290 nan 0.000 0.531 75 K N -0.661 119.690 120.400 -0.082 0.000 2.469 75 K HA 0.471 4.786 4.320 -0.009 0.000 0.204 75 K C 1.538 178.129 176.600 -0.015 0.000 1.047 75 K CA 0.342 56.616 56.287 -0.021 0.000 1.072 75 K CB 1.010 33.511 32.500 0.000 0.000 0.863 75 K HN 1.179 nan 8.250 nan 0.000 0.530 76 G N 1.977 110.758 108.800 -0.033 0.000 2.184 76 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.206 76 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.206 76 G C -0.152 174.752 174.900 0.007 0.000 0.995 76 G CA -0.196 44.902 45.100 -0.002 0.000 0.651 76 G HN 0.206 nan 8.290 nan 0.000 0.511 77 K N 1.360 121.751 120.400 -0.015 0.000 2.130 77 K HA 0.609 4.924 4.320 -0.009 0.000 0.268 77 K C -0.149 176.447 176.600 -0.007 0.000 0.983 77 K CA -0.515 55.799 56.287 0.045 0.000 0.893 77 K CB 0.680 33.270 32.500 0.151 0.000 1.066 77 K HN 0.327 nan 8.250 nan 0.000 0.450 78 E N 5.164 125.438 120.200 0.124 0.000 2.304 78 E HA 0.312 4.656 4.350 -0.009 0.000 0.277 78 E C -1.523 175.221 176.600 0.241 0.000 0.898 78 E CA -0.793 55.715 56.400 0.179 0.000 0.764 78 E CB 1.244 31.075 29.700 0.218 0.000 1.216 78 E HN 0.446 nan 8.360 nan 0.000 0.419 79 L N 2.830 124.269 121.223 0.360 0.000 2.401 79 L HA 0.628 4.962 4.340 -0.009 0.000 0.266 79 L C -0.400 176.552 176.870 0.137 0.000 0.991 79 L CA -0.881 54.041 54.840 0.138 0.000 0.818 79 L CB 2.312 44.461 42.059 0.151 0.000 1.321 79 L HN 0.547 nan 8.230 nan 0.000 0.413 80 M N 2.778 122.282 119.600 -0.160 0.000 2.326 80 M HA 0.409 4.883 4.480 -0.009 0.000 0.292 80 M C -2.252 173.957 176.300 -0.152 0.000 1.081 80 M CA -0.241 55.027 55.300 -0.055 0.000 0.919 80 M CB 2.674 35.094 32.600 -0.299 0.000 1.634 80 M HN 0.584 nan 8.290 nan 0.000 0.451 81 W N 4.208 125.435 121.300 -0.121 0.000 2.529 81 W HA 0.270 4.925 4.660 -0.008 0.000 0.321 81 W C 0.056 176.441 176.519 -0.224 0.000 1.047 81 W CA -0.686 56.567 57.345 -0.153 0.000 1.216 81 W CB 1.726 31.091 29.460 -0.158 0.000 1.357 81 W HN 0.711 nan 8.180 nan 0.000 0.489 82 N N 0.332 119.027 118.700 -0.008 0.000 2.327 82 N HA 0.132 4.866 4.740 -0.009 0.000 0.257 82 N C 0.446 175.866 175.510 -0.150 0.000 1.281 82 N CA -0.219 52.784 53.050 -0.078 0.000 0.942 82 N CB 0.284 38.771 38.487 -0.001 0.000 1.199 82 N HN 0.208 nan 8.380 nan 0.000 0.532 83 F N -1.279 118.662 119.950 -0.014 0.000 2.171 83 F HA 0.022 4.543 4.527 -0.010 0.000 0.300 83 F C 2.624 178.416 175.800 -0.013 0.000 1.090 83 F CA 1.246 59.219 58.000 -0.045 0.000 1.293 83 F CB -0.267 38.740 39.000 0.011 0.000 1.013 83 F HN 0.546 nan 8.300 nan 0.000 0.486 84 R N 0.706 121.294 120.500 0.147 0.000 2.066 84 R HA -0.153 4.182 4.340 -0.009 0.000 0.232 84 R C 2.024 178.364 176.300 0.067 0.000 1.131 84 R CA 1.797 57.951 56.100 0.089 0.000 0.955 84 R CB -0.274 30.065 30.300 0.065 0.000 0.851 84 R HN 0.280 nan 8.270 nan 0.000 0.432 85 E N 0.478 120.719 120.200 0.068 0.000 2.085 85 E HA -0.231 4.113 4.350 -0.009 0.000 0.194 85 E C 1.967 178.708 176.600 0.234 0.000 0.994 85 E CA 1.326 57.799 56.400 0.122 0.000 0.801 85 E CB -0.169 29.581 29.700 0.083 0.000 0.743 85 E HN 0.187 nan 8.360 nan 0.000 0.453 86 L N 0.861 122.170 121.223 0.145 0.000 2.012 86 L HA -0.230 4.104 4.340 -0.009 0.000 0.210 86 L C 2.411 179.257 176.870 -0.039 0.000 1.073 86 L CA 2.065 56.871 54.840 -0.057 0.000 0.748 86 L CB -0.825 41.015 42.059 -0.365 0.000 0.891 86 L HN 0.028 nan 8.230 nan 0.000 0.431 87 S N -1.005 114.694 115.700 -0.002 0.000 2.356 87 S HA -0.230 4.234 4.470 -0.009 0.000 0.223 87 S C 1.901 176.523 174.600 0.035 0.000 1.032 87 S CA 1.653 59.868 58.200 0.025 0.000 1.005 87 S CB -0.343 62.886 63.200 0.049 0.000 0.867 87 S HN 0.633 nan 8.310 nan 0.000 0.449 88 E N 0.512 120.741 120.200 0.048 0.000 2.051 88 E HA -0.139 4.205 4.350 -0.009 0.000 0.192 88 E C 2.112 178.743 176.600 0.052 0.000 0.991 88 E CA 1.252 57.678 56.400 0.043 0.000 0.799 88 E CB -0.229 29.495 29.700 0.040 0.000 0.748 88 E HN 0.448 nan 8.360 nan 0.000 0.449 89 N N 0.257 119.014 118.700 0.094 0.000 2.188 89 N HA -0.118 4.616 4.740 -0.009 0.000 0.184 89 N C 1.812 177.359 175.510 0.061 0.000 1.018 89 N CA 1.481 54.602 53.050 0.118 0.000 0.858 89 N CB -0.031 38.636 38.487 0.299 0.000 0.989 89 N HN 0.101 nan 8.380 nan 0.000 0.426 90 S N -0.573 115.144 115.700 0.028 0.000 2.428 90 S HA -0.049 4.415 4.470 -0.009 0.000 0.230 90 S C 1.783 176.377 174.600 -0.010 0.000 1.014 90 S CA 0.516 58.721 58.200 0.008 0.000 0.957 90 S CB -0.304 62.894 63.200 -0.003 0.000 0.784 90 S HN 0.331 nan 8.310 nan 0.000 0.499 91 Q N 1.015 120.818 119.800 0.006 0.000 2.084 91 Q HA -0.120 4.214 4.340 -0.009 0.000 0.202 91 Q C 2.520 178.517 176.000 -0.006 0.000 0.978 91 Q CA 1.601 57.410 55.803 0.009 0.000 0.844 91 Q CB -0.293 28.478 28.738 0.055 0.000 0.898 91 Q HN 0.697 nan 8.270 nan 0.000 0.426 92 Q N 0.178 119.978 119.800 0.000 0.000 2.077 92 Q HA -0.217 4.117 4.340 -0.009 0.000 0.206 92 Q C 2.165 178.144 176.000 -0.034 0.000 0.989 92 Q CA 1.526 57.318 55.803 -0.019 0.000 0.853 92 Q CB -0.282 28.437 28.738 -0.030 0.000 0.907 92 Q HN 0.401 nan 8.270 nan 0.000 0.418 93 A N 1.014 123.833 122.820 -0.003 0.000 1.883 93 A HA -0.188 4.127 4.320 -0.009 0.000 0.217 93 A C 2.304 179.895 177.584 0.013 0.000 1.186 93 A CA 1.771 53.857 52.037 0.081 0.000 0.624 93 A CB -0.917 18.197 19.000 0.190 0.000 0.822 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 A N 0.078 122.823 122.820 -0.124 0.000 1.933 94 A HA -0.209 4.105 4.320 -0.009 0.000 0.218 94 A C 1.943 179.407 177.584 -0.200 0.000 1.175 94 A CA 1.797 53.648 52.037 -0.310 0.000 0.628 94 A CB -0.643 17.848 19.000 -0.849 0.000 0.814 94 A HN 0.555 nan 8.150 nan 0.000 0.444 95 N N 0.166 118.819 118.700 -0.079 0.000 2.166 95 N HA -0.122 4.613 4.740 -0.009 0.000 0.186 95 N C 1.727 177.257 175.510 0.033 0.000 1.019 95 N CA 1.599 54.678 53.050 0.049 0.000 0.856 95 N CB -0.506 38.019 38.487 0.064 0.000 0.993 95 N HN 0.280 nan 8.380 nan 0.000 0.426 96 V N 1.610 121.533 119.914 0.015 0.000 2.295 96 V HA -0.165 3.949 4.120 -0.009 0.000 0.246 96 V C 2.408 178.542 176.094 0.066 0.000 1.049 96 V CA 1.198 63.519 62.300 0.035 0.000 1.024 96 V CB -0.475 31.367 31.823 0.033 0.000 0.648 96 V HN 0.208 nan 8.190 nan 0.000 0.447 97 L N 0.599 121.862 121.223 0.066 0.000 2.056 97 L HA -0.132 4.203 4.340 -0.009 0.000 0.207 97 L C 2.671 179.568 176.870 0.045 0.000 1.078 97 L CA 1.906 56.779 54.840 0.055 0.000 0.749 97 L CB -0.577 41.500 42.059 0.031 0.000 0.901 97 L HN 0.549 nan 8.230 nan 0.000 0.433 98 S N -1.021 114.708 115.700 0.048 0.000 2.406 98 S HA 0.031 4.496 4.470 -0.009 0.000 0.224 98 S C 1.786 176.426 174.600 0.068 0.000 1.030 98 S CA 0.478 58.721 58.200 0.072 0.000 0.958 98 S CB -0.412 62.864 63.200 0.127 0.000 0.811 98 S HN 0.359 nan 8.310 nan 0.000 0.489 99 G N 1.518 110.356 108.800 0.064 0.000 2.670 99 G HA2 0.379 4.333 3.960 -0.009 0.000 0.219 99 G HA3 0.379 4.333 3.960 -0.009 0.000 0.219 99 G C 1.714 176.637 174.900 0.038 0.000 1.342 99 G CA 0.405 45.536 45.100 0.052 0.000 0.902 99 G HN 0.676 nan 8.290 nan 0.000 0.553 100 A N -0.224 122.617 122.820 0.034 0.000 1.927 100 A HA -0.179 4.135 4.320 -0.009 0.000 0.220 100 A C 2.394 179.998 177.584 0.032 0.000 1.185 100 A CA 2.262 54.317 52.037 0.030 0.000 0.639 100 A CB -1.063 17.956 19.000 0.030 0.000 0.820 100 A HN 0.455 nan 8.150 nan 0.000 0.451 101 C N -1.898 117.425 119.300 0.039 0.000 2.673 101 C HA 0.455 4.910 4.460 -0.009 0.000 0.264 101 C C 2.042 177.045 174.990 0.021 0.000 1.304 101 C CA 0.059 59.096 59.018 0.031 0.000 1.727 101 C CB -0.929 26.835 27.740 0.040 0.000 1.932 101 C HN 1.165 nan 8.230 nan 0.000 0.563 102 G N 1.092 109.908 108.800 0.027 0.000 2.168 102 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.257 102 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.257 102 G C 0.010 174.925 174.900 0.024 0.000 0.997 102 G CA 0.023 45.137 45.100 0.023 0.000 0.708 102 G HN 0.560 nan 8.290 nan 0.000 0.520 103 L N 0.509 121.749 121.223 0.029 0.000 2.416 103 L HA 0.364 4.698 4.340 -0.009 0.000 0.272 103 L C 0.670 177.563 176.870 0.040 0.000 1.161 103 L CA -0.286 54.572 54.840 0.028 0.000 0.845 103 L CB 0.742 42.817 42.059 0.027 0.000 1.119 103 L HN 0.140 nan 8.230 nan 0.000 0.464 104 Q N 2.856 122.677 119.800 0.035 0.000 2.257 104 Q HA 0.328 4.663 4.340 -0.009 0.000 0.262 104 Q C -0.402 175.627 176.000 0.049 0.000 0.997 104 Q CA -0.927 54.901 55.803 0.041 0.000 0.873 104 Q CB 1.660 30.416 28.738 0.030 0.000 1.312 104 Q HN 0.429 nan 8.270 nan 0.000 0.450 105 R N -0.089 120.446 120.500 0.058 0.000 2.494 105 R HA 0.052 4.387 4.340 -0.009 0.000 0.291 105 R C 0.772 177.108 176.300 0.059 0.000 0.953 105 R CA 1.705 57.847 56.100 0.069 0.000 1.098 105 R CB -0.316 30.023 30.300 0.063 0.000 0.911 105 R HN 0.937 nan 8.270 nan 0.000 0.407 106 G N 2.980 111.823 108.800 0.072 0.000 2.195 106 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.246 106 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.246 106 G C -0.333 174.585 174.900 0.030 0.000 0.984 106 G CA 0.222 45.353 45.100 0.052 0.000 0.633 106 G HN 0.681 nan 8.290 nan 0.000 0.525 107 D N 0.902 121.321 120.400 0.031 0.000 2.414 107 D HA 0.432 5.066 4.640 -0.009 0.000 0.242 107 D C 1.005 177.311 176.300 0.011 0.000 1.129 107 D CA 0.152 54.162 54.000 0.017 0.000 0.885 107 D CB 0.468 41.278 40.800 0.017 0.000 1.198 107 D HN 0.390 nan 8.370 nan 0.000 0.437 108 R N 0.993 121.492 120.500 -0.002 0.000 2.312 108 R HA 0.498 4.832 4.340 -0.009 0.000 0.311 108 R C -0.838 175.458 176.300 -0.007 0.000 1.004 108 R CA -0.738 55.355 56.100 -0.011 0.000 0.902 108 R CB 1.316 31.606 30.300 -0.016 0.000 1.073 108 R HN 0.120 nan 8.270 nan 0.000 0.457 109 V N 2.748 122.659 119.914 -0.006 0.000 2.409 109 V HA 0.354 4.468 4.120 -0.009 0.000 0.290 109 V C 0.034 176.121 176.094 -0.011 0.000 1.017 109 V CA -0.944 61.352 62.300 -0.008 0.000 0.841 109 V CB 1.532 33.352 31.823 -0.005 0.000 1.003 109 V HN 0.922 nan 8.190 nan 0.000 0.426 110 A N 4.882 127.695 122.820 -0.011 0.000 2.401 110 A HA 0.715 5.029 4.320 -0.009 0.000 0.259 110 A C -0.338 177.231 177.584 -0.026 0.000 1.103 110 A CA -0.208 51.823 52.037 -0.010 0.000 0.789 110 A CB 0.678 19.674 19.000 -0.006 0.000 1.035 110 A HN 0.789 nan 8.150 nan 0.000 0.491 111 V N 3.342 123.236 119.914 -0.033 0.000 2.447 111 V HA 0.382 4.496 4.120 -0.009 0.000 0.292 111 V C -0.611 175.488 176.094 0.009 0.000 1.021 111 V CA -0.377 61.892 62.300 -0.050 0.000 0.850 111 V CB 1.531 33.257 31.823 -0.162 0.000 1.005 111 V HN 0.615 nan 8.190 nan 0.000 0.426 112 V N 6.983 126.904 119.914 0.011 0.000 2.315 112 V HA 0.489 4.603 4.120 -0.009 0.000 0.265 112 V C -0.371 175.733 176.094 0.016 0.000 1.019 112 V CA -0.106 62.195 62.300 0.003 0.000 0.824 112 V CB 0.965 32.778 31.823 -0.016 0.000 1.072 112 V HN 0.658 nan 8.190 nan 0.000 0.448 113 L N 5.617 126.877 121.223 0.063 0.000 2.354 113 L HA 0.683 5.018 4.340 -0.009 0.000 0.264 113 L C -2.171 174.718 176.870 0.032 0.000 1.008 113 L CA -1.818 53.064 54.840 0.070 0.000 0.819 113 L CB 3.437 45.588 42.059 0.153 0.000 1.339 113 L HN 0.299 nan 8.230 nan 0.000 0.420 114 P HA 0.161 nan 4.420 nan 0.000 0.297 114 P C -0.855 176.516 177.300 0.119 0.000 1.303 114 P CA -0.603 62.533 63.100 0.059 0.000 0.753 114 P CB 0.512 32.268 31.700 0.094 0.000 1.281 115 R N 0.032 120.651 120.500 0.199 0.000 3.688 115 R HA 0.245 4.579 4.340 -0.009 0.000 0.194 115 R C -0.053 176.552 176.300 0.509 0.000 1.677 115 R CA -0.191 56.130 56.100 0.368 0.000 1.351 115 R CB -1.020 29.496 30.300 0.360 0.000 1.338 115 R HN 0.278 nan 8.270 nan 0.000 0.731 116 V N -1.301 118.844 119.914 0.385 0.000 2.864 116 V HA 0.434 4.548 4.120 -0.009 0.000 0.314 116 V C -2.139 174.008 176.094 0.088 0.000 1.073 116 V CA -2.547 59.790 62.300 0.061 0.000 0.956 116 V CB 2.137 33.957 31.823 -0.006 0.000 1.023 116 V HN 0.170 nan 8.190 nan 0.000 0.435 117 P HA -0.105 nan 4.420 nan 0.000 0.218 117 P C 1.147 178.478 177.300 0.052 0.000 1.146 117 P CA 1.341 64.332 63.100 -0.181 0.000 0.813 117 P CB 0.252 31.689 31.700 -0.437 0.000 0.778 118 E N -1.855 118.369 120.200 0.039 0.000 2.265 118 E HA -0.179 4.165 4.350 -0.009 0.000 0.196 118 E C 1.661 178.251 176.600 -0.016 0.000 0.996 118 E CA 0.778 57.197 56.400 0.031 0.000 0.832 118 E CB -0.928 28.766 29.700 -0.010 0.000 0.756 118 E HN 0.375 nan 8.360 nan 0.000 0.491 119 W N 0.108 121.372 121.300 -0.059 0.000 2.335 119 W HA -0.180 4.473 4.660 -0.010 0.000 0.311 119 W C 1.560 177.904 176.519 -0.292 0.000 1.213 119 W CA 1.485 58.685 57.345 -0.242 0.000 1.274 119 W CB -0.205 29.020 29.460 -0.392 0.000 1.148 119 W HN 0.100 nan 8.180 nan 0.000 0.498 120 W N 0.004 121.394 121.300 0.151 0.000 2.381 120 W HA -0.157 4.499 4.660 -0.007 0.000 0.301 120 W C 2.100 178.554 176.519 -0.108 0.000 1.205 120 W CA 1.054 58.448 57.345 0.083 0.000 1.285 120 W CB -1.115 28.468 29.460 0.206 0.000 1.133 120 W HN -0.020 nan 8.180 nan 0.000 0.521 121 L N -0.428 120.831 121.223 0.061 0.000 2.046 121 L HA -0.222 4.112 4.340 -0.009 0.000 0.208 121 L C 2.283 179.095 176.870 -0.097 0.000 1.077 121 L CA 0.870 55.700 54.840 -0.016 0.000 0.747 121 L CB -1.305 40.781 42.059 0.046 0.000 0.896 121 L HN -0.237 nan 8.230 nan 0.000 0.432 122 V N -0.175 119.589 119.914 -0.251 0.000 2.427 122 V HA -0.248 3.867 4.120 -0.009 0.000 0.248 122 V C 2.389 178.211 176.094 -0.454 0.000 1.051 122 V CA 1.240 63.324 62.300 -0.360 0.000 1.048 122 V CB -0.278 31.232 31.823 -0.523 0.000 0.666 122 V HN 0.274 nan 8.190 nan 0.000 0.456 123 I N -0.443 119.698 120.570 -0.715 0.000 2.286 123 I HA -0.157 4.007 4.170 -0.009 0.000 0.245 123 I C 2.316 178.110 176.117 -0.539 0.000 1.104 123 I CA 1.552 62.278 61.300 -0.957 0.000 1.397 123 I CB -1.053 36.010 38.000 -1.561 0.000 1.072 123 I HN 0.261 nan 8.210 nan 0.000 0.417 124 L N 0.447 121.503 121.223 -0.277 0.000 2.046 124 L HA -0.129 4.205 4.340 -0.009 0.000 0.208 124 L C 2.656 179.496 176.870 -0.050 0.000 1.077 124 L CA 1.467 56.276 54.840 -0.052 0.000 0.747 124 L CB -1.103 40.997 42.059 0.069 0.000 0.896 124 L HN 0.285 nan 8.230 nan 0.000 0.432 125 G N -0.753 107.991 108.800 -0.093 0.000 2.469 125 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.219 125 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.219 125 G C 1.613 176.467 174.900 -0.076 0.000 1.150 125 G CA 1.113 46.158 45.100 -0.093 0.000 0.763 125 G HN 0.413 nan 8.290 nan 0.000 0.561 126 C N 0.113 119.372 119.300 -0.069 0.000 2.446 126 C HA 0.102 4.557 4.460 -0.009 0.000 0.277 126 C C 2.861 177.946 174.990 0.159 0.000 1.275 126 C CA 0.439 59.479 59.018 0.037 0.000 1.727 126 C CB -0.971 26.810 27.740 0.068 0.000 2.010 126 C HN 0.485 nan 8.230 nan 0.000 0.486 127 I N 0.613 121.287 120.570 0.173 0.000 2.163 127 I HA -0.248 3.916 4.170 -0.009 0.000 0.243 127 I C 2.781 179.051 176.117 0.255 0.000 1.085 127 I CA 1.623 63.129 61.300 0.344 0.000 1.347 127 I CB -0.486 37.717 38.000 0.338 0.000 1.044 127 I HN 0.328 nan 8.210 nan 0.000 0.408 128 R N 0.584 121.160 120.500 0.126 0.000 2.081 128 R HA -0.109 4.225 4.340 -0.009 0.000 0.235 128 R C 2.045 178.439 176.300 0.157 0.000 1.131 128 R CA 1.562 57.722 56.100 0.101 0.000 0.960 128 R CB -0.384 29.894 30.300 -0.036 0.000 0.856 128 R HN 0.362 nan 8.270 nan 0.000 0.436 129 A N 0.022 122.880 122.820 0.063 0.000 2.275 129 A HA 0.259 4.573 4.320 -0.009 0.000 0.212 129 A C 1.119 178.789 177.584 0.143 0.000 1.201 129 A CA 0.483 52.587 52.037 0.112 0.000 0.843 129 A CB 0.048 19.054 19.000 0.010 0.000 0.873 129 A HN 0.424 nan 8.150 nan 0.000 0.492 130 G N -0.278 108.627 108.800 0.175 0.000 2.273 130 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.280 130 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.280 130 G C -0.095 174.935 174.900 0.216 0.000 1.047 130 G CA 0.599 45.834 45.100 0.224 0.000 0.869 130 G HN 0.497 nan 8.290 nan 0.000 0.502 131 L N -0.592 120.748 121.223 0.195 0.000 2.331 131 L HA 0.594 4.928 4.340 -0.009 0.000 0.275 131 L C 0.921 177.863 176.870 0.121 0.000 1.022 131 L CA -1.252 53.665 54.840 0.128 0.000 0.812 131 L CB 1.652 43.764 42.059 0.088 0.000 1.257 131 L HN 0.022 nan 8.230 nan 0.000 0.435 132 I N 3.214 123.804 120.570 0.034 0.000 2.308 132 I HA 0.098 4.262 4.170 -0.009 0.000 0.293 132 I C -0.132 175.935 176.117 -0.084 0.000 1.078 132 I CA -0.259 60.988 61.300 -0.088 0.000 1.292 132 I CB -0.020 37.915 38.000 -0.110 0.000 1.423 132 I HN 0.336 nan 8.210 nan 0.000 0.493 133 F N 5.907 125.781 119.950 -0.126 0.000 2.399 133 F HA 0.656 5.179 4.527 -0.007 0.000 0.342 133 F C -0.125 175.541 175.800 -0.225 0.000 1.106 133 F CA -0.967 56.923 58.000 -0.184 0.000 1.196 133 F CB 0.463 39.312 39.000 -0.251 0.000 1.163 133 F HN 0.231 nan 8.300 nan 0.000 0.547 134 M N 4.604 124.171 119.600 -0.054 0.000 1.986 134 M HA 0.327 4.802 4.480 -0.009 0.000 0.247 134 M C -2.854 173.394 176.300 -0.087 0.000 0.851 134 M CA -1.516 53.705 55.300 -0.132 0.000 0.785 134 M CB 1.244 33.836 32.600 -0.014 0.000 1.554 134 M HN 0.323 nan 8.290 nan 0.000 0.361 135 P HA 0.376 nan 4.420 nan 0.000 0.275 135 P C -0.040 177.210 177.300 -0.083 0.000 1.227 135 P CA -0.003 63.090 63.100 -0.012 0.000 0.781 135 P CB 1.127 32.943 31.700 0.194 0.000 0.906 136 G N 0.280 109.013 108.800 -0.111 0.000 2.659 136 G HA2 0.452 4.407 3.960 -0.009 0.000 0.296 136 G HA3 0.452 4.407 3.960 -0.009 0.000 0.296 136 G C -1.091 173.631 174.900 -0.296 0.000 1.369 136 G CA -0.499 44.447 45.100 -0.257 0.000 0.937 136 G HN 0.417 nan 8.290 nan 0.000 0.485 137 T N 0.787 115.071 114.554 -0.450 0.000 2.888 137 T HA 0.107 4.451 4.350 -0.009 0.000 0.301 137 T C 2.131 176.733 174.700 -0.164 0.000 1.001 137 T CA 0.135 62.032 62.100 -0.338 0.000 1.147 137 T CB -0.072 68.598 68.868 -0.330 0.000 0.931 137 T HN 0.655 nan 8.240 nan 0.000 0.541 138 I N 2.543 123.045 120.570 -0.113 0.000 2.657 138 I HA -0.100 4.064 4.170 -0.009 0.000 0.261 138 I C 1.716 177.808 176.117 -0.042 0.000 1.212 138 I CA 0.918 62.182 61.300 -0.060 0.000 1.453 138 I CB -0.307 37.673 38.000 -0.034 0.000 1.092 138 I HN 0.479 nan 8.210 nan 0.000 0.452 139 Q N 1.095 120.869 119.800 -0.043 0.000 2.488 139 Q HA 0.188 4.522 4.340 -0.009 0.000 0.211 139 Q C 0.775 176.766 176.000 -0.014 0.000 0.967 139 Q CA 0.446 56.240 55.803 -0.016 0.000 0.926 139 Q CB -0.237 28.504 28.738 0.005 0.000 0.992 139 Q HN 0.629 nan 8.270 nan 0.000 0.506 140 M N 1.642 121.222 119.600 -0.034 0.000 2.248 140 M HA -0.002 4.472 4.480 -0.009 0.000 0.345 140 M C 0.514 176.804 176.300 -0.018 0.000 1.243 140 M CA 0.507 55.789 55.300 -0.030 0.000 1.090 140 M CB 0.434 33.001 32.600 -0.055 0.000 1.683 140 M HN -0.283 nan 8.290 nan 0.000 0.450 141 K N 1.241 121.634 120.400 -0.012 0.000 2.138 141 K HA 0.127 4.442 4.320 -0.009 0.000 0.251 141 K C 1.202 177.800 176.600 -0.003 0.000 1.015 141 K CA 0.016 56.300 56.287 -0.006 0.000 0.917 141 K CB 0.485 32.982 32.500 -0.005 0.000 1.021 141 K HN 0.784 nan 8.250 nan 0.000 0.485 142 S N -0.660 115.043 115.700 0.005 0.000 2.419 142 S HA -0.167 4.297 4.470 -0.009 0.000 0.233 142 S C 1.715 176.324 174.600 0.015 0.000 1.016 142 S CA 1.864 60.072 58.200 0.013 0.000 0.974 142 S CB -0.677 62.535 63.200 0.019 0.000 0.786 142 S HN 0.705 nan 8.310 nan 0.000 0.492 143 T N -0.402 114.160 114.554 0.013 0.000 2.951 143 T HA -0.046 4.298 4.350 -0.009 0.000 0.268 143 T C 1.363 176.082 174.700 0.031 0.000 1.073 143 T CA 1.134 63.247 62.100 0.023 0.000 1.134 143 T CB -0.497 68.378 68.868 0.012 0.000 0.884 143 T HN 0.355 nan 8.240 nan 0.000 0.479 144 D N 1.399 121.802 120.400 0.004 0.000 2.123 144 D HA 0.076 4.710 4.640 -0.009 0.000 0.200 144 D C 2.140 178.435 176.300 -0.008 0.000 0.976 144 D CA 0.805 54.801 54.000 -0.007 0.000 0.831 144 D CB -0.152 40.625 40.800 -0.038 0.000 0.974 144 D HN 0.423 nan 8.370 nan 0.000 0.469 145 I N 0.815 121.374 120.570 -0.019 0.000 2.179 145 I HA -0.249 3.916 4.170 -0.009 0.000 0.242 145 I C 2.461 178.567 176.117 -0.018 0.000 1.088 145 I CA 0.494 61.775 61.300 -0.032 0.000 1.357 145 I CB -0.182 37.813 38.000 -0.008 0.000 1.051 145 I HN -0.035 nan 8.210 nan 0.000 0.409 146 L N 0.328 121.560 121.223 0.014 0.000 2.013 146 L HA -0.310 4.025 4.340 -0.009 0.000 0.212 146 L C 2.523 179.406 176.870 0.020 0.000 1.073 146 L CA 2.044 56.896 54.840 0.019 0.000 0.753 146 L CB -0.968 41.113 42.059 0.036 0.000 0.890 146 L HN 0.281 nan 8.230 nan 0.000 0.432 147 Y N 0.155 120.417 120.300 -0.064 0.000 2.128 147 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 147 Y C 2.712 178.556 175.900 -0.094 0.000 1.154 147 Y CA 2.100 60.167 58.100 -0.055 0.000 1.149 147 Y CB -0.180 38.247 38.460 -0.055 0.000 0.976 147 Y HN 0.140 nan 8.280 nan 0.000 0.505 148 R N -0.128 120.271 120.500 -0.169 0.000 2.075 148 R HA -0.136 4.198 4.340 -0.009 0.000 0.232 148 R C 2.342 178.551 176.300 -0.152 0.000 1.126 148 R CA 1.733 57.559 56.100 -0.457 0.000 0.963 148 R CB -0.535 29.324 30.300 -0.735 0.000 0.858 148 R HN 0.393 nan 8.270 nan 0.000 0.435 149 L N 0.689 121.851 121.223 -0.102 0.000 2.017 149 L HA -0.238 4.096 4.340 -0.009 0.000 0.208 149 L C 2.599 179.445 176.870 -0.040 0.000 1.073 149 L CA 1.580 56.393 54.840 -0.045 0.000 0.745 149 L CB -0.470 41.566 42.059 -0.038 0.000 0.894 149 L HN 0.284 nan 8.230 nan 0.000 0.432 150 Q N -0.960 118.800 119.800 -0.068 0.000 2.050 150 Q HA -0.198 4.136 4.340 -0.009 0.000 0.202 150 Q C 2.337 178.286 176.000 -0.084 0.000 0.980 150 Q CA 1.310 57.070 55.803 -0.072 0.000 0.840 150 Q CB -0.084 28.610 28.738 -0.074 0.000 0.898 150 Q HN 0.394 nan 8.270 nan 0.000 0.424 151 M N 0.324 119.835 119.600 -0.148 0.000 2.159 151 M HA -0.108 4.366 4.480 -0.009 0.000 0.263 151 M C 2.250 178.558 176.300 0.014 0.000 1.063 151 M CA 1.532 56.760 55.300 -0.120 0.000 1.110 151 M CB -0.860 31.596 32.600 -0.239 0.000 1.374 151 M HN 0.198 nan 8.290 nan 0.000 0.411 152 S N -0.829 114.933 115.700 0.103 0.000 2.548 152 S HA 0.061 4.526 4.470 -0.009 0.000 0.215 152 S C 0.659 175.275 174.600 0.027 0.000 0.976 152 S CA -0.186 58.072 58.200 0.097 0.000 0.908 152 S CB -0.225 63.106 63.200 0.219 0.000 0.781 152 S HN 0.488 nan 8.310 nan 0.000 0.519 153 K N 1.109 121.513 120.400 0.006 0.000 3.071 153 K HA -0.165 4.149 4.320 -0.009 0.000 0.262 153 K C 0.201 176.797 176.600 -0.007 0.000 0.977 153 K CA 0.277 56.558 56.287 -0.009 0.000 0.721 153 K CB -2.639 29.852 32.500 -0.015 0.000 1.293 153 K HN 0.655 nan 8.250 nan 0.000 0.475 154 A N 1.292 124.113 122.820 0.001 0.000 2.567 154 A HA -0.038 4.277 4.320 -0.009 0.000 0.240 154 A C 1.142 178.714 177.584 -0.020 0.000 1.053 154 A CA 0.362 52.396 52.037 -0.005 0.000 0.755 154 A CB 0.276 19.275 19.000 -0.001 0.000 0.978 154 A HN 0.398 nan 8.150 nan 0.000 0.507 155 K N 0.987 121.375 120.400 -0.020 0.000 2.361 155 K HA 0.264 4.579 4.320 -0.009 0.000 0.196 155 K C 0.488 177.065 176.600 -0.039 0.000 1.039 155 K CA 1.107 57.377 56.287 -0.027 0.000 1.001 155 K CB 0.177 32.666 32.500 -0.018 0.000 0.795 155 K HN 0.788 nan 8.250 nan 0.000 0.495 156 A N 1.254 124.053 122.820 -0.036 0.000 2.549 156 A HA 0.641 4.955 4.320 -0.009 0.000 0.297 156 A C -1.677 175.885 177.584 -0.036 0.000 1.061 156 A CA -0.703 51.307 52.037 -0.044 0.000 0.690 156 A CB 1.438 20.422 19.000 -0.027 0.000 1.287 156 A HN 0.175 nan 8.150 nan 0.000 0.402 157 I N 1.780 122.326 120.570 -0.040 0.000 2.498 157 I HA 0.625 4.790 4.170 -0.009 0.000 0.290 157 I C -1.440 174.721 176.117 0.074 0.000 1.032 157 I CA -0.849 60.459 61.300 0.013 0.000 1.073 157 I CB 1.894 39.916 38.000 0.037 0.000 1.251 157 I HN 0.389 nan 8.210 nan 0.000 0.426 158 V N 7.489 127.431 119.914 0.047 0.000 2.370 158 V HA 0.874 4.988 4.120 -0.009 0.000 0.283 158 V C 0.190 176.316 176.094 0.052 0.000 1.023 158 V CA -0.239 62.080 62.300 0.033 0.000 0.857 158 V CB 0.698 32.445 31.823 -0.126 0.000 0.985 158 V HN 0.831 nan 8.190 nan 0.000 0.443 159 A N 3.666 126.546 122.820 0.100 0.000 2.566 159 A HA 0.980 5.295 4.320 -0.009 0.000 0.292 159 A C -0.005 177.517 177.584 -0.102 0.000 1.112 159 A CA -0.167 51.875 52.037 0.009 0.000 0.707 159 A CB 1.794 20.824 19.000 0.050 0.000 1.302 159 A HN 1.010 nan 8.150 nan 0.000 0.409 160 G N -0.882 107.850 108.800 -0.114 0.000 2.521 160 G HA2 0.461 4.415 3.960 -0.009 0.000 0.323 160 G HA3 0.461 4.415 3.960 -0.009 0.000 0.323 160 G C 0.129 174.912 174.900 -0.196 0.000 1.211 160 G CA 0.308 45.335 45.100 -0.122 0.000 0.979 160 G HN 0.817 nan 8.290 nan 0.000 0.490 161 D N -1.294 119.007 120.400 -0.165 0.000 2.312 161 D HA -0.105 4.529 4.640 -0.009 0.000 0.211 161 D C 1.449 177.664 176.300 -0.142 0.000 0.964 161 D CA 0.925 54.807 54.000 -0.197 0.000 0.877 161 D CB -0.021 40.690 40.800 -0.150 0.000 0.924 161 D HN 0.576 nan 8.370 nan 0.000 0.515 162 E N -0.318 119.828 120.200 -0.090 0.000 2.482 162 E HA -0.012 4.332 4.350 -0.009 0.000 0.196 162 E C 1.674 178.238 176.600 -0.059 0.000 1.047 162 E CA 0.663 57.029 56.400 -0.057 0.000 0.869 162 E CB 0.433 30.120 29.700 -0.022 0.000 0.836 162 E HN 0.441 nan 8.360 nan 0.000 0.520 163 V N -1.693 118.169 119.914 -0.087 0.000 3.556 163 V HA 0.111 4.225 4.120 -0.009 0.000 0.287 163 V C 1.795 177.848 176.094 -0.069 0.000 1.422 163 V CA -0.064 62.200 62.300 -0.060 0.000 1.038 163 V CB -0.395 31.408 31.823 -0.035 0.000 0.850 163 V HN 0.289 nan 8.190 nan 0.000 0.437 164 I N -1.019 119.436 120.570 -0.193 0.000 2.361 164 I HA -0.207 3.958 4.170 -0.009 0.000 0.251 164 I C 2.345 178.458 176.117 -0.005 0.000 1.133 164 I CA 1.902 63.055 61.300 -0.244 0.000 1.413 164 I CB -0.608 36.896 38.000 -0.827 0.000 1.073 164 I HN 0.324 nan 8.210 nan 0.000 0.424 165 Q N 1.190 120.974 119.800 -0.026 0.000 2.079 165 Q HA -0.159 4.175 4.340 -0.009 0.000 0.200 165 Q C 2.240 178.271 176.000 0.051 0.000 0.974 165 Q CA 1.706 57.524 55.803 0.025 0.000 0.840 165 Q CB -0.106 28.634 28.738 0.004 0.000 0.898 165 Q HN 0.607 nan 8.270 nan 0.000 0.430 166 E N -0.028 120.194 120.200 0.036 0.000 2.077 166 E HA -0.171 4.174 4.350 -0.009 0.000 0.193 166 E C 2.135 178.778 176.600 0.071 0.000 0.989 166 E CA 1.260 57.685 56.400 0.042 0.000 0.800 166 E CB 0.021 29.735 29.700 0.023 0.000 0.746 166 E HN 0.160 nan 8.360 nan 0.000 0.452 167 V N 2.022 122.004 119.914 0.114 0.000 2.332 167 V HA -0.241 3.873 4.120 -0.009 0.000 0.248 167 V C 1.661 177.851 176.094 0.160 0.000 1.055 167 V CA 2.007 64.407 62.300 0.167 0.000 1.038 167 V CB -0.391 31.624 31.823 0.321 0.000 0.651 167 V HN 0.156 nan 8.190 nan 0.000 0.450 168 D N -0.050 120.472 120.400 0.203 0.000 2.312 168 D HA -0.093 4.541 4.640 -0.009 0.000 0.211 168 D C 2.325 178.679 176.300 0.091 0.000 0.964 168 D CA 1.514 55.614 54.000 0.166 0.000 0.877 168 D CB -0.238 40.700 40.800 0.230 0.000 0.924 168 D HN 0.648 nan 8.370 nan 0.000 0.515 169 T N -1.642 112.957 114.554 0.074 0.000 2.962 169 T HA -0.102 4.243 4.350 -0.009 0.000 0.270 169 T C 1.771 176.493 174.700 0.037 0.000 1.088 169 T CA 1.397 63.526 62.100 0.048 0.000 1.127 169 T CB -0.183 68.708 68.868 0.039 0.000 0.883 169 T HN 0.124 nan 8.240 nan 0.000 0.493 170 V N -2.997 116.940 119.914 0.038 0.000 3.502 170 V HA 0.746 4.860 4.120 -0.009 0.000 0.288 170 V C 2.534 178.635 176.094 0.011 0.000 1.461 170 V CA 0.092 62.407 62.300 0.024 0.000 1.029 170 V CB -0.639 31.198 31.823 0.024 0.000 0.843 170 V HN 0.399 nan 8.190 nan 0.000 0.438 171 A N 2.205 125.031 122.820 0.011 0.000 1.933 171 A HA -0.150 4.164 4.320 -0.009 0.000 0.218 171 A C 2.492 180.059 177.584 -0.029 0.000 1.175 171 A CA 2.412 54.437 52.037 -0.019 0.000 0.628 171 A CB -0.864 18.109 19.000 -0.046 0.000 0.814 171 A HN 1.069 nan 8.150 nan 0.000 0.444 172 S N 0.117 115.806 115.700 -0.018 0.000 2.442 172 S HA -0.151 4.313 4.470 -0.009 0.000 0.236 172 S C 1.243 175.834 174.600 -0.015 0.000 1.007 172 S CA 1.357 59.546 58.200 -0.019 0.000 0.965 172 S CB -0.480 62.714 63.200 -0.009 0.000 0.773 172 S HN 0.678 nan 8.310 nan 0.000 0.504 173 E N -0.117 120.078 120.200 -0.009 0.000 2.494 173 E HA 0.134 4.479 4.350 -0.009 0.000 0.193 173 E C -0.547 176.044 176.600 -0.014 0.000 1.074 173 E CA -0.170 56.225 56.400 -0.008 0.000 0.867 173 E CB -0.010 29.690 29.700 0.000 0.000 0.924 173 E HN 0.470 nan 8.360 nan 0.000 0.502 174 C N 2.241 121.528 119.300 -0.022 0.000 2.357 174 C HA 0.222 4.676 4.460 -0.009 0.000 0.300 174 C C -1.171 173.799 174.990 -0.032 0.000 1.074 174 C CA -1.390 57.611 59.018 -0.028 0.000 1.566 174 C CB 0.416 28.137 27.740 -0.033 0.000 1.791 174 C HN 0.306 nan 8.230 nan 0.000 0.415 175 P HA -0.038 nan 4.420 nan 0.000 0.225 175 P C 1.249 178.531 177.300 -0.030 0.000 1.156 175 P CA 1.123 64.206 63.100 -0.027 0.000 0.787 175 P CB 0.253 31.940 31.700 -0.021 0.000 0.802 176 S N -0.231 115.452 115.700 -0.029 0.000 2.461 176 S HA -0.005 4.460 4.470 -0.009 0.000 0.228 176 S C 0.933 175.510 174.600 -0.037 0.000 1.005 176 S CA -0.126 58.056 58.200 -0.029 0.000 0.942 176 S CB -0.722 62.464 63.200 -0.024 0.000 0.776 176 S HN 0.086 nan 8.310 nan 0.000 0.514 177 L N 3.024 124.219 121.223 -0.047 0.000 2.530 177 L HA 0.171 4.505 4.340 -0.009 0.000 0.273 177 L C 1.139 177.962 176.870 -0.079 0.000 1.141 177 L CA 0.425 55.225 54.840 -0.066 0.000 0.905 177 L CB 0.210 42.222 42.059 -0.078 0.000 1.202 177 L HN -0.004 nan 8.230 nan 0.000 0.473 178 R N 4.234 124.688 120.500 -0.077 0.000 2.257 178 R HA 0.307 4.641 4.340 -0.009 0.000 0.195 178 R C -0.202 176.035 176.300 -0.104 0.000 0.921 178 R CA -0.022 56.031 56.100 -0.077 0.000 1.069 178 R CB 0.574 30.843 30.300 -0.050 0.000 1.115 178 R HN 0.489 nan 8.270 nan 0.000 0.571 179 I N 2.540 123.043 120.570 -0.112 0.000 2.436 179 I HA 0.314 4.478 4.170 -0.009 0.000 0.289 179 I C -0.968 175.027 176.117 -0.204 0.000 1.010 179 I CA -0.627 60.599 61.300 -0.124 0.000 1.098 179 I CB 1.854 39.818 38.000 -0.060 0.000 1.266 179 I HN 0.046 nan 8.210 nan 0.000 0.434 180 K N 6.158 126.357 120.400 -0.336 0.000 2.339 180 K HA 0.533 4.848 4.320 -0.009 0.000 0.264 180 K C -1.105 175.411 176.600 -0.140 0.000 0.986 180 K CA -0.806 55.122 56.287 -0.599 0.000 0.866 180 K CB 2.479 33.999 32.500 -1.633 0.000 1.103 180 K HN 0.257 nan 8.250 nan 0.000 0.441 181 L N 4.725 126.064 121.223 0.192 0.000 2.319 181 L HA 0.413 4.748 4.340 -0.009 0.000 0.281 181 L C -1.548 175.596 176.870 0.456 0.000 1.005 181 L CA -0.951 54.076 54.840 0.312 0.000 0.828 181 L CB 1.267 43.420 42.059 0.157 0.000 1.227 181 L HN 0.508 nan 8.230 nan 0.000 0.415 182 L N 6.285 127.763 121.223 0.424 0.000 2.307 182 L HA 0.663 4.997 4.340 -0.009 0.000 0.284 182 L C -1.079 175.868 176.870 0.128 0.000 1.023 182 L CA -0.282 54.661 54.840 0.171 0.000 0.810 182 L CB 1.869 43.951 42.059 0.038 0.000 1.231 182 L HN 0.372 nan 8.230 nan 0.000 0.423 183 V N 4.681 124.612 119.914 0.029 0.000 2.328 183 V HA 0.792 4.907 4.120 -0.009 0.000 0.278 183 V C -0.047 176.059 176.094 0.020 0.000 1.021 183 V CA -0.140 62.202 62.300 0.069 0.000 0.838 183 V CB 0.704 32.514 31.823 -0.021 0.000 0.999 183 V HN 0.880 nan 8.190 nan 0.000 0.447 184 S N 2.681 118.409 115.700 0.046 0.000 2.586 184 S HA 0.330 4.794 4.470 -0.009 0.000 0.277 184 S C 0.222 174.839 174.600 0.029 0.000 1.131 184 S CA -0.542 57.664 58.200 0.010 0.000 0.848 184 S CB 1.954 65.131 63.200 -0.038 0.000 1.091 184 S HN 0.644 nan 8.310 nan 0.000 0.453 185 E N 1.387 121.599 120.200 0.020 0.000 2.418 185 E HA 0.129 4.473 4.350 -0.009 0.000 0.197 185 E C 0.004 176.613 176.600 0.015 0.000 1.026 185 E CA 0.868 57.281 56.400 0.021 0.000 0.862 185 E CB 0.056 29.769 29.700 0.023 0.000 0.799 185 E HN 0.418 nan 8.360 nan 0.000 0.518 186 K N 0.132 120.536 120.400 0.006 0.000 2.295 186 K HA 0.386 4.700 4.320 -0.009 0.000 0.239 186 K C -0.120 176.483 176.600 0.005 0.000 0.991 186 K CA -0.619 55.670 56.287 0.003 0.000 0.845 186 K CB 1.849 34.344 32.500 -0.007 0.000 1.197 186 K HN -0.118 nan 8.250 nan 0.000 0.441 187 S N -0.689 115.020 115.700 0.016 0.000 2.654 187 S HA 0.524 4.989 4.470 -0.009 0.000 0.283 187 S C -0.606 174.011 174.600 0.029 0.000 1.180 187 S CA -0.865 57.356 58.200 0.035 0.000 1.021 187 S CB 1.417 64.646 63.200 0.048 0.000 1.018 187 S HN 0.655 nan 8.310 nan 0.000 0.532 188 C N 1.945 121.285 119.300 0.067 0.000 2.551 188 C HA 0.465 4.919 4.460 -0.009 0.000 0.332 188 C C -1.028 174.083 174.990 0.201 0.000 1.139 188 C CA -0.715 58.358 59.018 0.091 0.000 1.328 188 C CB 0.274 28.007 27.740 -0.012 0.000 1.903 188 C HN 0.956 nan 8.230 nan 0.000 0.459 189 D N 2.517 123.012 120.400 0.158 0.000 2.455 189 D HA 0.405 5.040 4.640 -0.009 0.000 0.241 189 D C 1.220 177.636 176.300 0.194 0.000 1.138 189 D CA 2.059 56.145 54.000 0.143 0.000 0.877 189 D CB 0.986 41.840 40.800 0.090 0.000 1.187 189 D HN 1.266 nan 8.370 nan 0.000 0.451 190 G N 1.559 110.429 108.800 0.116 0.000 2.241 190 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.244 190 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.244 190 G C -0.285 174.551 174.900 -0.107 0.000 0.998 190 G CA -0.236 44.868 45.100 0.007 0.000 0.621 190 G HN 0.439 nan 8.290 nan 0.000 0.519 191 W N 1.288 122.598 121.300 0.017 0.000 2.529 191 W HA 0.755 5.410 4.660 -0.008 0.000 0.321 191 W C 0.645 177.183 176.519 0.030 0.000 1.047 191 W CA -1.021 56.337 57.345 0.023 0.000 1.216 191 W CB 0.874 30.348 29.460 0.024 0.000 1.357 191 W HN 0.055 nan 8.180 nan 0.000 0.489 192 L N 3.560 124.917 121.223 0.223 0.000 2.426 192 L HA 0.100 4.435 4.340 -0.009 0.000 0.271 192 L C 0.791 177.790 176.870 0.216 0.000 1.169 192 L CA -0.288 54.654 54.840 0.171 0.000 0.836 192 L CB 0.312 42.441 42.059 0.118 0.000 1.112 192 L HN 0.412 nan 8.230 nan 0.000 0.465 193 N N 2.143 120.935 118.700 0.154 0.000 2.555 193 N HA -0.022 4.712 4.740 -0.009 0.000 0.244 193 N C 0.652 176.245 175.510 0.139 0.000 1.114 193 N CA -0.058 53.076 53.050 0.139 0.000 0.963 193 N CB 0.228 38.764 38.487 0.082 0.000 1.276 193 N HN 0.522 nan 8.380 nan 0.000 0.510 194 F N 4.250 124.235 119.950 0.057 0.000 2.063 194 F HA -0.261 4.260 4.527 -0.009 0.000 0.298 194 F C 1.774 177.589 175.800 0.026 0.000 1.109 194 F CA 1.852 59.874 58.000 0.037 0.000 1.212 194 F CB 0.206 39.226 39.000 0.034 0.000 0.973 194 F HN 0.430 nan 8.300 nan 0.000 0.480 195 K N -0.248 120.146 120.400 -0.011 0.000 2.057 195 K HA -0.179 4.135 4.320 -0.009 0.000 0.206 195 K C 2.380 178.891 176.600 -0.149 0.000 1.050 195 K CA 1.569 57.787 56.287 -0.115 0.000 0.935 195 K CB -0.354 32.168 32.500 0.036 0.000 0.715 195 K HN 0.126 nan 8.250 nan 0.000 0.439 196 K N 1.490 121.844 120.400 -0.077 0.000 2.025 196 K HA -0.041 4.273 4.320 -0.009 0.000 0.207 196 K C 2.112 178.655 176.600 -0.095 0.000 1.049 196 K CA 0.867 57.116 56.287 -0.064 0.000 0.933 196 K CB -0.627 31.861 32.500 -0.020 0.000 0.714 196 K HN 0.207 nan 8.250 nan 0.000 0.438 197 L N 0.248 121.403 121.223 -0.113 0.000 2.083 197 L HA -0.097 4.237 4.340 -0.009 0.000 0.209 197 L C 2.631 179.386 176.870 -0.192 0.000 1.083 197 L CA 1.293 56.062 54.840 -0.119 0.000 0.752 197 L CB -0.537 41.477 42.059 -0.076 0.000 0.899 197 L HN 0.241 nan 8.230 nan 0.000 0.433 198 L N 0.533 121.537 121.223 -0.365 0.000 2.012 198 L HA -0.264 4.071 4.340 -0.009 0.000 0.210 198 L C 2.229 178.985 176.870 -0.191 0.000 1.073 198 L CA 2.020 56.627 54.840 -0.388 0.000 0.748 198 L CB -0.642 41.036 42.059 -0.634 0.000 0.891 198 L HN 0.273 nan 8.230 nan 0.000 0.431 199 N N -0.488 118.120 118.700 -0.154 0.000 2.223 199 N HA -0.195 4.540 4.740 -0.009 0.000 0.185 199 N C 1.688 177.159 175.510 -0.066 0.000 1.016 199 N CA 1.460 54.457 53.050 -0.088 0.000 0.863 199 N CB -0.022 38.422 38.487 -0.071 0.000 0.983 199 N HN 0.503 nan 8.380 nan 0.000 0.429 200 E N -0.433 119.727 120.200 -0.067 0.000 2.358 200 E HA 0.076 4.421 4.350 -0.009 0.000 0.195 200 E C 0.212 176.788 176.600 -0.039 0.000 1.010 200 E CA 0.219 56.592 56.400 -0.045 0.000 0.856 200 E CB 0.063 29.740 29.700 -0.039 0.000 0.795 200 E HN 0.393 nan 8.360 nan 0.000 0.504 201 A N 1.296 124.084 122.820 -0.052 0.000 2.371 201 A HA 0.200 4.514 4.320 -0.009 0.000 0.257 201 A C 0.272 177.842 177.584 -0.023 0.000 1.089 201 A CA -0.273 51.742 52.037 -0.036 0.000 0.794 201 A CB 0.860 19.829 19.000 -0.052 0.000 1.029 201 A HN 0.078 nan 8.150 nan 0.000 0.488 202 S N 0.186 115.881 115.700 -0.009 0.000 2.549 202 S HA 0.192 4.656 4.470 -0.009 0.000 0.283 202 S C 1.510 176.106 174.600 -0.006 0.000 1.320 202 S CA 0.243 58.438 58.200 -0.008 0.000 1.058 202 S CB 0.216 63.412 63.200 -0.006 0.000 0.882 202 S HN 1.197 nan 8.310 nan 0.000 0.498 203 T N 1.495 116.043 114.554 -0.009 0.000 3.160 203 T HA 0.107 4.451 4.350 -0.009 0.000 0.257 203 T C 0.542 175.235 174.700 -0.012 0.000 1.147 203 T CA 0.181 62.279 62.100 -0.003 0.000 1.064 203 T CB -0.386 68.481 68.868 -0.002 0.000 0.949 203 T HN 0.492 nan 8.240 nan 0.000 0.526 204 T N 2.940 117.471 114.554 -0.039 0.000 2.743 204 T HA 0.299 4.644 4.350 -0.009 0.000 0.292 204 T C -0.947 173.661 174.700 -0.152 0.000 0.972 204 T CA -0.583 61.453 62.100 -0.108 0.000 0.967 204 T CB 0.647 69.433 68.868 -0.137 0.000 0.926 204 T HN 0.418 nan 8.240 nan 0.000 0.459 205 H N 2.846 121.773 119.070 -0.240 0.000 2.600 205 H HA 0.290 4.840 4.556 -0.010 0.000 0.357 205 H C -0.848 174.302 175.328 -0.296 0.000 1.106 205 H CA -0.649 55.253 56.048 -0.243 0.000 1.193 205 H CB 0.993 30.703 29.762 -0.085 0.000 1.594 205 H HN 0.686 nan 8.280 nan 0.000 0.526 206 H N 3.490 122.158 119.070 -0.670 0.000 2.969 206 H HA 0.112 4.662 4.556 -0.010 0.000 0.269 206 H C 0.457 175.528 175.328 -0.428 0.000 1.223 206 H CA -0.166 55.631 56.048 -0.417 0.000 1.400 206 H CB -0.089 29.503 29.762 -0.284 0.000 1.500 206 H HN 0.423 nan 8.280 nan 0.000 0.486 207 C N 4.571 123.856 119.300 -0.026 0.000 2.596 207 C HA 0.043 4.498 4.460 -0.009 0.000 0.414 207 C C 0.868 175.893 174.990 0.057 0.000 1.396 207 C CA -0.535 58.559 59.018 0.126 0.000 1.698 207 C CB -0.908 26.892 27.740 0.100 0.000 2.572 207 C HN 0.614 nan 8.230 nan 0.000 0.604 208 V N 6.963 126.934 119.914 0.095 0.000 2.585 208 V HA 0.059 4.173 4.120 -0.009 0.000 0.296 208 V C 0.836 176.900 176.094 -0.050 0.000 1.035 208 V CA 0.487 62.801 62.300 0.024 0.000 1.084 208 V CB 0.886 32.735 31.823 0.043 0.000 0.953 208 V HN 0.898 nan 8.190 nan 0.000 0.483 209 E N 3.625 123.792 120.200 -0.055 0.000 1.852 209 E HA 0.084 4.428 4.350 -0.009 0.000 0.276 209 E C 0.307 176.841 176.600 -0.110 0.000 1.163 209 E CA -0.419 55.934 56.400 -0.077 0.000 1.117 209 E CB 0.002 29.673 29.700 -0.049 0.000 1.124 209 E HN 0.886 nan 8.360 nan 0.000 0.458 210 T N 0.147 114.571 114.554 -0.217 0.000 2.919 210 T HA 0.328 4.672 4.350 -0.009 0.000 0.302 210 T C 0.798 175.388 174.700 -0.184 0.000 1.031 210 T CA -0.623 61.273 62.100 -0.339 0.000 1.127 210 T CB 1.571 69.840 68.868 -0.998 0.000 0.952 210 T HN 0.284 nan 8.240 nan 0.000 0.540 211 G N 1.126 109.892 108.800 -0.058 0.000 2.442 211 G HA2 0.340 4.294 3.960 -0.009 0.000 0.249 211 G HA3 0.340 4.294 3.960 -0.009 0.000 0.249 211 G C 1.096 176.091 174.900 0.159 0.000 1.263 211 G CA -0.282 44.850 45.100 0.054 0.000 0.846 211 G HN 1.006 nan 8.290 nan 0.000 0.555 212 S N 0.960 116.764 115.700 0.174 0.000 2.419 212 S HA -0.167 4.297 4.470 -0.009 0.000 0.233 212 S C 1.631 176.355 174.600 0.207 0.000 1.016 212 S CA 1.458 59.799 58.200 0.235 0.000 0.974 212 S CB -0.097 63.199 63.200 0.160 0.000 0.786 212 S HN 0.675 nan 8.310 nan 0.000 0.492 213 Q N 0.493 120.382 119.800 0.149 0.000 2.247 213 Q HA 0.308 4.642 4.340 -0.009 0.000 0.211 213 Q C 0.148 176.220 176.000 0.120 0.000 0.861 213 Q CA -0.233 55.630 55.803 0.102 0.000 0.949 213 Q CB 0.457 29.223 28.738 0.048 0.000 1.115 213 Q HN 0.703 nan 8.270 nan 0.000 0.507 214 E N 0.877 121.201 120.200 0.206 0.000 2.398 214 E HA 0.245 4.589 4.350 -0.009 0.000 0.263 214 E C -0.661 176.067 176.600 0.214 0.000 1.046 214 E CA -0.306 56.230 56.400 0.228 0.000 0.908 214 E CB 0.686 30.553 29.700 0.278 0.000 0.963 214 E HN 0.202 nan 8.360 nan 0.000 0.431 215 A N 3.402 126.275 122.820 0.089 0.000 2.492 215 A HA 0.075 4.389 4.320 -0.009 0.000 0.254 215 A C 0.722 178.192 177.584 -0.190 0.000 1.091 215 A CA 0.456 52.460 52.037 -0.055 0.000 0.768 215 A CB 0.808 19.774 19.000 -0.056 0.000 1.028 215 A HN 0.632 nan 8.150 nan 0.000 0.498 216 S N 1.107 116.529 115.700 -0.464 0.000 2.665 216 S HA 0.544 5.008 4.470 -0.009 0.000 0.240 216 S C 0.556 174.715 174.600 -0.735 0.000 1.081 216 S CA 0.861 58.609 58.200 -0.754 0.000 0.887 216 S CB 0.007 62.514 63.200 -1.155 0.000 0.805 216 S HN 1.710 nan 8.310 nan 0.000 0.486 217 A N 0.655 123.094 122.820 -0.636 0.000 2.539 217 A HA 0.769 5.084 4.320 -0.009 0.000 0.296 217 A C -1.567 175.814 177.584 -0.338 0.000 1.073 217 A CA -0.605 50.940 52.037 -0.821 0.000 0.700 217 A CB 1.101 19.476 19.000 -1.041 0.000 1.296 217 A HN 0.372 nan 8.150 nan 0.000 0.405 218 I N 1.360 121.726 120.570 -0.341 0.000 2.447 218 I HA 0.332 4.496 4.170 -0.009 0.000 0.287 218 I C -1.561 174.445 176.117 -0.185 0.000 1.023 218 I CA -0.309 60.891 61.300 -0.167 0.000 1.083 218 I CB 1.604 39.498 38.000 -0.176 0.000 1.245 218 I HN 0.644 nan 8.210 nan 0.000 0.434 219 Y N 5.613 125.945 120.300 0.053 0.000 2.331 219 Y HA 0.424 4.968 4.550 -0.009 0.000 0.338 219 Y C -0.170 175.829 175.900 0.165 0.000 0.976 219 Y CA -0.388 57.817 58.100 0.174 0.000 1.137 219 Y CB 1.153 39.748 38.460 0.224 0.000 1.172 219 Y HN 0.336 nan 8.280 nan 0.000 0.478 220 F N 2.116 122.242 119.950 0.292 0.000 2.456 220 F HA 0.190 4.709 4.527 -0.013 0.000 0.358 220 F C 1.093 177.134 175.800 0.402 0.000 1.095 220 F CA -0.576 57.605 58.000 0.301 0.000 1.216 220 F CB 0.833 39.982 39.000 0.249 0.000 1.125 220 F HN 0.412 nan 8.300 nan 0.000 0.549 221 T N -1.208 113.622 114.554 0.460 0.000 2.868 221 T HA 0.114 4.459 4.350 -0.009 0.000 0.292 221 T C 1.173 176.063 174.700 0.317 0.000 1.028 221 T CA -0.299 61.998 62.100 0.328 0.000 1.059 221 T CB 1.256 70.235 68.868 0.184 0.000 0.991 221 T HN 0.650 nan 8.240 nan 0.000 0.531 222 S N 0.198 115.956 115.700 0.098 0.000 2.515 222 S HA 0.261 4.725 4.470 -0.009 0.000 0.231 222 S C 1.788 176.409 174.600 0.034 0.000 0.987 222 S CA 0.175 58.370 58.200 -0.009 0.000 0.936 222 S CB -0.868 62.011 63.200 -0.535 0.000 0.766 222 S HN 2.123 nan 8.310 nan 0.000 0.528 223 G N 0.188 109.006 108.800 0.030 0.000 2.131 223 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.201 223 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.201 223 G C 0.558 175.441 174.900 -0.029 0.000 1.000 223 G CA 0.311 45.416 45.100 0.009 0.000 0.680 223 G HN 0.442 nan 8.290 nan 0.000 0.514 224 T N 0.815 115.343 114.554 -0.044 0.000 2.708 224 T HA -0.074 4.271 4.350 -0.009 0.000 0.266 224 T C 2.651 177.327 174.700 -0.039 0.000 1.037 224 T CA 2.503 64.572 62.100 -0.051 0.000 1.146 224 T CB -0.234 68.600 68.868 -0.058 0.000 0.865 224 T HN 1.249 nan 8.240 nan 0.000 0.435 225 S N -0.082 115.599 115.700 -0.032 0.000 2.548 225 S HA 0.529 4.993 4.470 -0.009 0.000 0.215 225 S C 0.895 175.472 174.600 -0.038 0.000 0.976 225 S CA 0.232 58.412 58.200 -0.033 0.000 0.908 225 S CB 0.423 63.605 63.200 -0.030 0.000 0.781 225 S HN 0.730 nan 8.310 nan 0.000 0.519 226 G N 0.519 109.298 108.800 -0.035 0.000 2.351 226 G HA2 0.273 4.228 3.960 -0.009 0.000 0.279 226 G HA3 0.273 4.228 3.960 -0.009 0.000 0.279 226 G C -1.443 173.438 174.900 -0.031 0.000 1.297 226 G CA -1.009 44.069 45.100 -0.037 0.000 0.886 226 G HN 0.291 nan 8.290 nan 0.000 0.493 227 L N 1.767 122.974 121.223 -0.027 0.000 2.514 227 L HA 0.215 4.550 4.340 -0.009 0.000 0.280 227 L C -1.690 175.212 176.870 0.053 0.000 1.223 227 L CA -0.952 53.872 54.840 -0.027 0.000 0.864 227 L CB 0.178 42.252 42.059 0.026 0.000 1.118 227 L HN 0.246 nan 8.230 nan 0.000 0.494 228 P HA 0.003 nan 4.420 nan 0.000 0.262 228 P C -1.056 176.431 177.300 0.312 0.000 1.182 228 P CA 0.340 63.603 63.100 0.272 0.000 0.761 228 P CB 0.344 32.311 31.700 0.445 0.000 0.795 229 K N 2.958 123.473 120.400 0.192 0.000 2.110 229 K HA 0.464 4.778 4.320 -0.009 0.000 0.263 229 K C 0.108 176.751 176.600 0.072 0.000 0.975 229 K CA -0.588 55.748 56.287 0.082 0.000 0.895 229 K CB 1.116 33.562 32.500 -0.090 0.000 1.060 229 K HN 0.423 nan 8.250 nan 0.000 0.448 230 M N 2.477 122.046 119.600 -0.052 0.000 2.094 230 M HA 0.197 4.671 4.480 -0.009 0.000 0.348 230 M C -0.488 175.880 176.300 0.114 0.000 1.267 230 M CA -0.413 54.726 55.300 -0.269 0.000 1.125 230 M CB 1.151 33.491 32.600 -0.432 0.000 1.527 230 M HN 0.665 nan 8.290 nan 0.000 0.447 231 A N 3.974 126.906 122.820 0.185 0.000 2.260 231 A HA 0.319 4.634 4.320 -0.009 0.000 0.312 231 A C -0.226 177.485 177.584 0.212 0.000 1.321 231 A CA -0.536 51.720 52.037 0.364 0.000 0.928 231 A CB 0.243 19.422 19.000 0.298 0.000 1.158 231 A HN 0.796 nan 8.150 nan 0.000 0.542 232 E N 2.567 122.803 120.200 0.060 0.000 2.229 232 E HA 0.260 4.604 4.350 -0.009 0.000 0.283 232 E C -0.940 175.550 176.600 -0.183 0.000 1.030 232 E CA -0.376 55.971 56.400 -0.088 0.000 0.836 232 E CB 0.458 30.056 29.700 -0.171 0.000 1.068 232 E HN 0.772 nan 8.360 nan 0.000 0.401 233 H N 1.634 120.687 119.070 -0.029 0.000 2.524 233 H HA 0.225 4.776 4.556 -0.008 0.000 0.353 233 H C -0.197 175.052 175.328 -0.132 0.000 1.136 233 H CA -0.532 55.495 56.048 -0.036 0.000 1.193 233 H CB 1.993 31.759 29.762 0.007 0.000 1.558 233 H HN 0.609 nan 8.280 nan 0.000 0.515 234 S N 1.699 117.426 115.700 0.044 0.000 2.693 234 S HA 0.128 4.592 4.470 -0.009 0.000 0.276 234 S C 0.997 175.591 174.600 -0.011 0.000 1.192 234 S CA -0.568 57.627 58.200 -0.007 0.000 0.994 234 S CB 0.697 63.929 63.200 0.054 0.000 1.012 234 S HN 0.538 nan 8.310 nan 0.000 0.550 235 Y N 1.211 121.614 120.300 0.171 0.000 2.151 235 Y HA -0.189 4.355 4.550 -0.010 0.000 0.284 235 Y C 3.186 179.281 175.900 0.325 0.000 1.166 235 Y CA 2.061 60.336 58.100 0.291 0.000 1.163 235 Y CB -0.746 37.910 38.460 0.326 0.000 0.974 235 Y HN 0.861 nan 8.280 nan 0.000 0.511 236 S N -1.259 114.612 115.700 0.285 0.000 2.406 236 S HA -0.144 4.320 4.470 -0.009 0.000 0.224 236 S C 2.139 176.725 174.600 -0.024 0.000 1.030 236 S CA 0.693 58.886 58.200 -0.012 0.000 0.958 236 S CB -0.932 62.217 63.200 -0.085 0.000 0.811 236 S HN 0.477 nan 8.310 nan 0.000 0.489 237 S N 1.800 117.533 115.700 0.056 0.000 2.419 237 S HA 0.087 4.551 4.470 -0.009 0.000 0.233 237 S C 1.714 176.352 174.600 0.063 0.000 1.016 237 S CA 0.830 59.085 58.200 0.091 0.000 0.974 237 S CB -0.663 62.662 63.200 0.208 0.000 0.786 237 S HN 0.543 nan 8.310 nan 0.000 0.492 238 L N 0.361 121.611 121.223 0.045 0.000 2.276 238 L HA 0.334 4.668 4.340 -0.009 0.000 0.194 238 L C 3.008 179.914 176.870 0.060 0.000 1.099 238 L CA 0.838 55.667 54.840 -0.017 0.000 0.800 238 L CB -1.105 40.950 42.059 -0.006 0.000 0.994 238 L HN 0.455 nan 8.230 nan 0.000 0.475 239 G N -0.138 108.793 108.800 0.219 0.000 2.408 239 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.215 239 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.215 239 G C 1.489 176.606 174.900 0.361 0.000 1.156 239 G CA 0.317 45.721 45.100 0.507 0.000 0.793 239 G HN 0.104 nan 8.290 nan 0.000 0.535 240 L N 0.698 121.781 121.223 -0.234 0.000 2.095 240 L HA 0.237 4.571 4.340 -0.009 0.000 0.204 240 L C 2.604 179.385 176.870 -0.149 0.000 1.080 240 L CA 1.936 56.468 54.840 -0.513 0.000 0.759 240 L CB -0.572 40.959 42.059 -0.881 0.000 0.914 240 L HN 0.179 nan 8.230 nan 0.000 0.439 241 K N 0.273 120.611 120.400 -0.103 0.000 2.009 241 K HA -0.141 4.173 4.320 -0.009 0.000 0.210 241 K C 2.021 178.615 176.600 -0.011 0.000 1.049 241 K CA 1.999 58.239 56.287 -0.079 0.000 0.929 241 K CB -0.784 31.662 32.500 -0.091 0.000 0.714 241 K HN 0.355 nan 8.250 nan 0.000 0.440 242 A N 0.997 123.854 122.820 0.062 0.000 1.883 242 A HA -0.247 4.067 4.320 -0.009 0.000 0.217 242 A C 2.200 179.933 177.584 0.247 0.000 1.186 242 A CA 2.135 54.266 52.037 0.157 0.000 0.624 242 A CB -0.715 18.384 19.000 0.165 0.000 0.822 242 A HN 0.459 nan 8.150 nan 0.000 0.444 243 K N -0.987 119.593 120.400 0.300 0.000 2.044 243 K HA -0.182 4.132 4.320 -0.009 0.000 0.210 243 K C 2.109 178.811 176.600 0.169 0.000 1.049 243 K CA 2.066 58.523 56.287 0.284 0.000 0.927 243 K CB -0.272 32.399 32.500 0.286 0.000 0.713 243 K HN 0.558 nan 8.250 nan 0.000 0.443 244 M N 0.483 120.134 119.600 0.086 0.000 2.229 244 M HA -0.148 4.326 4.480 -0.009 0.000 0.264 244 M C 1.114 177.450 176.300 0.059 0.000 1.063 244 M CA 1.307 56.632 55.300 0.042 0.000 1.114 244 M CB -0.007 32.577 32.600 -0.027 0.000 1.387 244 M HN 0.028 nan 8.290 nan 0.000 0.420 245 D N 0.845 121.292 120.400 0.078 0.000 2.355 245 D HA 0.134 4.768 4.640 -0.009 0.000 0.218 245 D C 0.416 176.905 176.300 0.315 0.000 1.004 245 D CA 0.246 54.321 54.000 0.126 0.000 0.880 245 D CB -0.101 40.723 40.800 0.039 0.000 0.911 245 D HN 0.199 nan 8.370 nan 0.000 0.528 246 A N -0.045 122.933 122.820 0.264 0.000 2.548 246 A HA 0.397 4.711 4.320 -0.009 0.000 0.247 246 A C 1.574 179.287 177.584 0.215 0.000 1.067 246 A CA 0.895 53.091 52.037 0.266 0.000 0.757 246 A CB -0.121 19.032 19.000 0.254 0.000 0.996 246 A HN 0.363 nan 8.150 nan 0.000 0.504 247 G N 1.551 110.440 108.800 0.150 0.000 2.176 247 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.232 247 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.232 247 G C 0.922 175.864 174.900 0.071 0.000 0.986 247 G CA 0.767 45.914 45.100 0.078 0.000 0.643 247 G HN 1.630 nan 8.290 nan 0.000 0.522 248 W N 1.707 123.036 121.300 0.048 0.000 2.350 248 W HA -0.120 4.534 4.660 -0.009 0.000 0.289 248 W C 1.715 178.255 176.519 0.036 0.000 1.215 248 W CA 2.305 59.669 57.345 0.031 0.000 1.236 248 W CB -1.657 27.810 29.460 0.012 0.000 1.130 248 W HN 0.705 nan 8.180 nan 0.000 0.541 249 T N -1.828 112.252 114.554 -0.792 0.000 3.051 249 T HA 0.186 4.530 4.350 -0.009 0.000 0.269 249 T C 1.870 176.414 174.700 -0.259 0.000 1.127 249 T CA 1.753 63.414 62.100 -0.732 0.000 1.107 249 T CB -0.813 67.562 68.868 -0.822 0.000 0.898 249 T HN 0.653 nan 8.240 nan 0.000 0.517 250 G N 0.489 109.212 108.800 -0.127 0.000 2.195 250 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.246 250 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.246 250 G C -0.082 174.802 174.900 -0.027 0.000 0.984 250 G CA 0.025 45.103 45.100 -0.037 0.000 0.633 250 G HN 0.739 nan 8.290 nan 0.000 0.525 251 L N 1.094 122.278 121.223 -0.065 0.000 2.485 251 L HA 0.561 4.895 4.340 -0.009 0.000 0.275 251 L C 0.548 177.430 176.870 0.020 0.000 1.207 251 L CA 0.791 55.619 54.840 -0.019 0.000 0.855 251 L CB 0.631 42.669 42.059 -0.035 0.000 1.114 251 L HN 0.457 nan 8.230 nan 0.000 0.485 252 Q N 2.251 122.074 119.800 0.039 0.000 2.496 252 Q HA 0.532 4.867 4.340 -0.009 0.000 0.286 252 Q C 0.693 176.717 176.000 0.040 0.000 1.103 252 Q CA -0.324 55.508 55.803 0.048 0.000 0.813 252 Q CB 1.682 30.451 28.738 0.051 0.000 1.444 252 Q HN 0.778 nan 8.270 nan 0.000 0.443 253 A N 0.231 123.064 122.820 0.022 0.000 1.978 253 A HA -0.134 4.180 4.320 -0.009 0.000 0.220 253 A C 1.520 179.092 177.584 -0.021 0.000 1.170 253 A CA 1.971 53.981 52.037 -0.046 0.000 0.636 253 A CB -0.249 18.711 19.000 -0.066 0.000 0.810 253 A HN 0.536 nan 8.150 nan 0.000 0.448 254 S N 0.262 115.977 115.700 0.026 0.000 2.605 254 S HA 0.110 4.574 4.470 -0.009 0.000 0.217 254 S C -0.339 174.310 174.600 0.082 0.000 0.958 254 S CA -0.219 58.012 58.200 0.051 0.000 0.919 254 S CB -0.189 63.042 63.200 0.052 0.000 0.780 254 S HN 0.548 nan 8.310 nan 0.000 0.507 255 D N 0.797 121.249 120.400 0.087 0.000 2.385 255 D HA 0.497 5.132 4.640 -0.009 0.000 0.254 255 D C -0.297 176.086 176.300 0.138 0.000 1.053 255 D CA -0.499 53.563 54.000 0.104 0.000 0.992 255 D CB 1.031 41.881 40.800 0.083 0.000 1.145 255 D HN 0.043 nan 8.370 nan 0.000 0.523 256 I N 0.862 121.516 120.570 0.140 0.000 2.362 256 I HA 0.309 4.473 4.170 -0.009 0.000 0.289 256 I C -0.186 176.001 176.117 0.117 0.000 0.994 256 I CA -0.510 60.886 61.300 0.160 0.000 1.158 256 I CB 1.505 39.606 38.000 0.168 0.000 1.315 256 I HN 0.052 nan 8.210 nan 0.000 0.451 257 M N 6.410 126.090 119.600 0.134 0.000 2.268 257 M HA 0.369 4.844 4.480 -0.009 0.000 0.344 257 M C -1.727 174.702 176.300 0.215 0.000 1.106 257 M CA -0.412 54.960 55.300 0.121 0.000 1.010 257 M CB 1.665 34.307 32.600 0.070 0.000 1.649 257 M HN 0.632 nan 8.290 nan 0.000 0.443 258 W N 5.494 126.781 121.300 -0.022 0.000 2.278 258 W HA 0.442 5.096 4.660 -0.010 0.000 0.317 258 W C -1.200 175.307 176.519 -0.021 0.000 1.030 258 W CA -0.660 56.688 57.345 0.004 0.000 1.334 258 W CB 1.014 30.436 29.460 -0.064 0.000 1.215 258 W HN 0.540 nan 8.180 nan 0.000 0.405 259 T N 7.673 122.345 114.554 0.196 0.000 2.743 259 T HA 0.408 4.753 4.350 -0.009 0.000 0.293 259 T C 0.177 174.822 174.700 -0.092 0.000 0.945 259 T CA -0.161 61.941 62.100 0.004 0.000 1.030 259 T CB 0.360 69.263 68.868 0.057 0.000 0.912 259 T HN 0.165 nan 8.240 nan 0.000 0.483 260 I N 3.392 123.769 120.570 -0.321 0.000 2.291 260 I HA 0.471 4.635 4.170 -0.009 0.000 0.290 260 I C 0.417 176.500 176.117 -0.057 0.000 1.050 260 I CA -0.157 60.945 61.300 -0.329 0.000 1.245 260 I CB 0.833 38.440 38.000 -0.656 0.000 1.405 260 I HN 0.505 nan 8.210 nan 0.000 0.478 261 S N 4.762 120.492 115.700 0.051 0.000 2.543 261 S HA 0.156 4.620 4.470 -0.009 0.000 0.274 261 S C -1.194 173.436 174.600 0.049 0.000 1.149 261 S CA -0.838 57.395 58.200 0.056 0.000 0.866 261 S CB 1.715 64.931 63.200 0.026 0.000 1.111 261 S HN 0.647 nan 8.310 nan 0.000 0.457 262 D N 1.913 122.352 120.400 0.064 0.000 2.455 262 D HA 0.050 4.685 4.640 -0.009 0.000 0.241 262 D C 1.618 177.787 176.300 -0.217 0.000 1.138 262 D CA 0.740 54.719 54.000 -0.035 0.000 0.877 262 D CB 1.484 42.307 40.800 0.038 0.000 1.187 262 D HN 0.742 nan 8.370 nan 0.000 0.451 263 T N 0.324 114.618 114.554 -0.432 0.000 3.051 263 T HA -0.010 4.335 4.350 -0.009 0.000 0.269 263 T C 1.691 176.049 174.700 -0.569 0.000 1.127 263 T CA 0.800 62.353 62.100 -0.911 0.000 1.107 263 T CB -0.085 67.935 68.868 -1.413 0.000 0.898 263 T HN 0.396 nan 8.240 nan 0.000 0.517 264 G N -0.153 108.360 108.800 -0.478 0.000 2.650 264 G HA2 0.247 4.201 3.960 -0.009 0.000 0.214 264 G HA3 0.247 4.201 3.960 -0.009 0.000 0.214 264 G C 0.031 174.689 174.900 -0.404 0.000 1.136 264 G CA -0.605 44.167 45.100 -0.547 0.000 0.789 264 G HN 0.625 nan 8.290 nan 0.000 0.536 265 W N -1.534 119.840 121.300 0.123 0.000 2.578 265 W HA 0.556 5.210 4.660 -0.011 0.000 0.353 265 W C 1.127 177.640 176.519 -0.009 0.000 1.088 265 W CA -1.283 56.130 57.345 0.113 0.000 1.235 265 W CB 1.291 30.747 29.460 -0.007 0.000 1.362 265 W HN -0.194 nan 8.180 nan 0.000 0.592 266 I N 1.594 122.126 120.570 -0.063 0.000 2.454 266 I HA -0.291 3.874 4.170 -0.009 0.000 0.254 266 I C 2.181 178.185 176.117 -0.187 0.000 1.156 266 I CA 1.064 62.040 61.300 -0.541 0.000 1.433 266 I CB -0.062 37.508 38.000 -0.717 0.000 1.082 266 I HN 0.556 nan 8.210 nan 0.000 0.432 267 L N 1.287 122.476 121.223 -0.057 0.000 2.064 267 L HA -0.340 3.995 4.340 -0.009 0.000 0.216 267 L C 2.012 178.879 176.870 -0.005 0.000 1.077 267 L CA 2.318 57.150 54.840 -0.015 0.000 0.766 267 L CB -1.139 40.928 42.059 0.013 0.000 0.890 267 L HN 0.327 nan 8.230 nan 0.000 0.435 268 N N -0.878 117.809 118.700 -0.022 0.000 2.084 268 N HA -0.208 4.526 4.740 -0.009 0.000 0.190 268 N C 1.796 177.287 175.510 -0.032 0.000 1.030 268 N CA 1.650 54.634 53.050 -0.110 0.000 0.849 268 N CB -0.306 37.929 38.487 -0.421 0.000 1.012 268 N HN 0.439 nan 8.380 nan 0.000 0.423 269 I N 0.221 120.846 120.570 0.091 0.000 2.226 269 I HA -0.130 4.034 4.170 -0.009 0.000 0.245 269 I C 1.754 177.876 176.117 0.009 0.000 1.100 269 I CA 1.081 62.463 61.300 0.138 0.000 1.374 269 I CB -0.070 38.100 38.000 0.284 0.000 1.057 269 I HN 0.212 nan 8.210 nan 0.000 0.413 270 L N -1.342 119.874 121.223 -0.013 0.000 2.095 270 L HA -0.183 4.151 4.340 -0.009 0.000 0.204 270 L C 2.457 179.365 176.870 0.063 0.000 1.080 270 L CA 1.109 55.947 54.840 -0.003 0.000 0.759 270 L CB -0.440 41.601 42.059 -0.030 0.000 0.914 270 L HN 0.377 nan 8.230 nan 0.000 0.439 271 C N -2.448 116.892 119.300 0.066 0.000 2.563 271 C HA 0.092 4.546 4.460 -0.009 0.000 0.346 271 C C 3.126 178.139 174.990 0.038 0.000 1.334 271 C CA 0.467 59.534 59.018 0.082 0.000 1.938 271 C CB 0.413 28.215 27.740 0.103 0.000 2.445 271 C HN 0.460 nan 8.230 nan 0.000 0.541 272 S N -0.197 115.536 115.700 0.055 0.000 2.414 272 S HA 0.021 4.485 4.470 -0.009 0.000 0.227 272 S C 1.550 176.151 174.600 0.001 0.000 1.022 272 S CA 1.441 59.706 58.200 0.108 0.000 0.958 272 S CB -0.115 63.249 63.200 0.273 0.000 0.797 272 S HN 0.639 nan 8.310 nan 0.000 0.493 273 L N -0.437 120.747 121.223 -0.066 0.000 2.488 273 L HA 0.358 4.692 4.340 -0.009 0.000 0.186 273 L C 2.296 178.965 176.870 -0.335 0.000 1.124 273 L CA 0.462 55.078 54.840 -0.374 0.000 0.838 273 L CB -0.222 41.770 42.059 -0.112 0.000 1.107 273 L HN 0.258 nan 8.230 nan 0.000 0.494 274 M N -0.262 119.248 119.600 -0.150 0.000 2.099 274 M HA -0.171 4.303 4.480 -0.009 0.000 0.262 274 M C 2.084 178.536 176.300 0.254 0.000 1.067 274 M CA 1.788 57.039 55.300 -0.082 0.000 1.124 274 M CB -0.354 32.070 32.600 -0.294 0.000 1.353 274 M HN 0.290 nan 8.290 nan 0.000 0.410 275 E N 1.127 121.424 120.200 0.163 0.000 2.023 275 E HA -0.159 4.186 4.350 -0.009 0.000 0.196 275 E C -0.831 175.894 176.600 0.209 0.000 1.003 275 E CA 1.986 58.505 56.400 0.198 0.000 0.809 275 E CB -1.387 28.384 29.700 0.118 0.000 0.755 275 E HN 0.241 nan 8.360 nan 0.000 0.449 276 P HA -0.130 nan 4.420 nan 0.000 0.216 276 P C 0.888 178.459 177.300 0.451 0.000 1.153 276 P CA 1.374 64.595 63.100 0.201 0.000 0.848 276 P CB -0.327 31.434 31.700 0.102 0.000 0.787 277 W N 0.210 121.751 121.300 0.402 0.000 2.584 277 W HA 0.271 4.925 4.660 -0.010 0.000 0.264 277 W C 2.543 179.373 176.519 0.518 0.000 1.264 277 W CA 0.196 57.847 57.345 0.510 0.000 1.306 277 W CB -1.854 28.023 29.460 0.694 0.000 1.110 277 W HN -0.003 nan 8.180 nan 0.000 0.606 278 A N 0.341 123.622 122.820 0.770 0.000 1.940 278 A HA -0.141 4.173 4.320 -0.009 0.000 0.219 278 A C 2.006 179.923 177.584 0.555 0.000 1.176 278 A CA 1.425 53.826 52.037 0.607 0.000 0.631 278 A CB -0.816 18.503 19.000 0.532 0.000 0.814 278 A HN 0.261 nan 8.150 nan 0.000 0.446 279 L N -1.722 119.712 121.223 0.352 0.000 2.529 279 L HA 0.233 4.567 4.340 -0.009 0.000 0.223 279 L C 1.673 178.353 176.870 -0.316 0.000 1.113 279 L CA 0.497 55.440 54.840 0.172 0.000 0.861 279 L CB -0.138 41.993 42.059 0.120 0.000 1.012 279 L HN 0.555 nan 8.230 nan 0.000 0.461 280 G N 0.425 108.755 108.800 -0.784 0.000 2.143 280 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.248 280 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.248 280 G C 0.356 174.963 174.900 -0.488 0.000 0.991 280 G CA 0.143 44.174 45.100 -1.781 0.000 0.689 280 G HN 0.504 nan 8.290 nan 0.000 0.522 281 A N -1.140 121.687 122.820 0.011 0.000 2.272 281 A HA 0.693 5.008 4.320 -0.009 0.000 0.275 281 A C 0.979 178.819 177.584 0.428 0.000 1.096 281 A CA 0.347 52.502 52.037 0.196 0.000 0.822 281 A CB 0.845 19.933 19.000 0.147 0.000 1.088 281 A HN 1.595 nan 8.150 nan 0.000 0.495 282 C N 0.270 119.765 119.300 0.324 0.000 2.388 282 C HA 0.677 5.132 4.460 -0.009 0.000 0.362 282 C C 0.800 175.975 174.990 0.310 0.000 1.266 282 C CA 0.049 59.273 59.018 0.343 0.000 2.028 282 C CB -0.026 27.899 27.740 0.309 0.000 2.440 282 C HN 0.852 nan 8.230 nan 0.000 0.547 283 T N 4.857 119.597 114.554 0.309 0.000 2.795 283 T HA 0.531 4.875 4.350 -0.009 0.000 0.282 283 T C -1.030 173.751 174.700 0.134 0.000 0.980 283 T CA -0.215 61.972 62.100 0.144 0.000 1.012 283 T CB 0.308 69.120 68.868 -0.093 0.000 0.936 283 T HN 0.551 nan 8.240 nan 0.000 0.457 284 F N 5.485 125.403 119.950 -0.053 0.000 2.436 284 F HA 0.681 5.202 4.527 -0.009 0.000 0.340 284 F C -0.959 174.694 175.800 -0.245 0.000 1.113 284 F CA -0.574 57.284 58.000 -0.236 0.000 1.022 284 F CB 1.163 39.891 39.000 -0.454 0.000 1.128 284 F HN 0.276 nan 8.300 nan 0.000 0.466 285 V N 5.913 125.363 119.914 -0.773 0.000 2.482 285 V HA 0.244 4.359 4.120 -0.009 0.000 0.295 285 V C -0.926 174.760 176.094 -0.680 0.000 1.026 285 V CA -0.752 61.299 62.300 -0.415 0.000 0.856 285 V CB 1.262 32.845 31.823 -0.399 0.000 1.001 285 V HN 0.682 nan 8.190 nan 0.000 0.424 286 H N 4.297 123.131 119.070 -0.392 0.000 2.519 286 H HA 0.349 4.899 4.556 -0.010 0.000 0.316 286 H C 0.600 175.863 175.328 -0.110 0.000 1.065 286 H CA -0.554 55.246 56.048 -0.414 0.000 1.264 286 H CB 2.024 31.662 29.762 -0.207 0.000 1.413 286 H HN 0.627 nan 8.280 nan 0.000 0.465 287 L N 5.909 127.089 121.223 -0.072 0.000 2.034 287 L HA -0.221 4.113 4.340 -0.009 0.000 0.217 287 L C 1.155 178.208 176.870 0.306 0.000 1.077 287 L CA 1.405 56.376 54.840 0.219 0.000 0.769 287 L CB -0.647 41.499 42.059 0.145 0.000 0.890 287 L HN 0.788 nan 8.230 nan 0.000 0.435 288 L N 0.002 121.490 121.223 0.440 0.000 3.879 288 L HA -0.195 4.140 4.340 -0.009 0.000 0.481 288 L C -1.400 175.575 176.870 0.175 0.000 1.232 288 L CA 0.632 55.578 54.840 0.177 0.000 0.736 288 L CB -1.075 41.039 42.059 0.092 0.000 1.511 288 L HN 0.335 nan 8.230 nan 0.000 0.830 289 P HA -0.165 nan 4.420 nan 0.000 0.222 289 P C 0.751 178.123 177.300 0.120 0.000 1.147 289 P CA 1.447 64.628 63.100 0.135 0.000 0.790 289 P CB 0.122 31.891 31.700 0.114 0.000 0.780 290 K N -2.170 118.298 120.400 0.113 0.000 2.413 290 K HA 0.154 4.468 4.320 -0.009 0.000 0.204 290 K C -0.106 176.603 176.600 0.183 0.000 1.041 290 K CA -0.619 55.737 56.287 0.115 0.000 1.082 290 K CB -0.023 32.520 32.500 0.071 0.000 0.871 290 K HN -0.208 nan 8.250 nan 0.000 0.535 291 F N 2.675 122.613 119.950 -0.020 0.000 3.067 291 F HA -0.261 4.261 4.527 -0.009 0.000 0.279 291 F C -0.310 175.452 175.800 -0.063 0.000 0.945 291 F CA 0.342 58.313 58.000 -0.049 0.000 0.948 291 F CB -0.974 38.000 39.000 -0.044 0.000 0.898 291 F HN 0.112 nan 8.300 nan 0.000 0.746 292 D N 2.286 122.623 120.400 -0.106 0.000 2.317 292 D HA 0.183 4.817 4.640 -0.009 0.000 0.252 292 D C -1.201 174.976 176.300 -0.204 0.000 1.174 292 D CA -1.806 52.134 54.000 -0.100 0.000 0.866 292 D CB 1.223 41.986 40.800 -0.062 0.000 1.127 292 D HN 0.084 nan 8.370 nan 0.000 0.467 293 P HA -0.145 nan 4.420 nan 0.000 0.219 293 P C 1.638 178.840 177.300 -0.162 0.000 1.150 293 P CA 0.231 63.212 63.100 -0.199 0.000 0.814 293 P CB 0.433 32.066 31.700 -0.112 0.000 0.787 294 L N 0.108 121.253 121.223 -0.129 0.000 2.093 294 L HA -0.089 4.245 4.340 -0.009 0.000 0.208 294 L C 2.360 179.112 176.870 -0.197 0.000 1.085 294 L CA 1.594 56.339 54.840 -0.157 0.000 0.755 294 L CB -1.285 40.706 42.059 -0.112 0.000 0.904 294 L HN -0.240 nan 8.230 nan 0.000 0.435 295 V N -0.159 119.657 119.914 -0.163 0.000 2.407 295 V HA -0.305 3.809 4.120 -0.009 0.000 0.248 295 V C 2.495 178.495 176.094 -0.156 0.000 1.055 295 V CA 2.120 64.324 62.300 -0.160 0.000 1.049 295 V CB -0.497 31.216 31.823 -0.184 0.000 0.662 295 V HN 0.422 nan 8.190 nan 0.000 0.455 296 I N -0.599 119.867 120.570 -0.173 0.000 2.252 296 I HA -0.232 3.933 4.170 -0.009 0.000 0.245 296 I C 2.408 178.520 176.117 -0.007 0.000 1.102 296 I CA 1.303 62.566 61.300 -0.061 0.000 1.385 296 I CB -0.400 37.409 38.000 -0.319 0.000 1.064 296 I HN 0.315 nan 8.210 nan 0.000 0.414 297 L N 1.257 122.422 121.223 -0.096 0.000 1.994 297 L HA -0.216 4.118 4.340 -0.009 0.000 0.208 297 L C 2.421 179.247 176.870 -0.073 0.000 1.071 297 L CA 1.955 56.759 54.840 -0.060 0.000 0.745 297 L CB -0.650 41.343 42.059 -0.110 0.000 0.892 297 L HN 0.067 nan 8.230 nan 0.000 0.431 298 K N -1.254 119.010 120.400 -0.227 0.000 2.103 298 K HA -0.147 4.167 4.320 -0.009 0.000 0.207 298 K C 1.873 178.506 176.600 0.056 0.000 1.048 298 K CA 1.916 58.119 56.287 -0.140 0.000 0.930 298 K CB -0.454 31.950 32.500 -0.160 0.000 0.716 298 K HN 0.433 nan 8.250 nan 0.000 0.444 299 T N 1.990 116.580 114.554 0.061 0.000 2.708 299 T HA -0.099 4.246 4.350 -0.009 0.000 0.266 299 T C 1.868 176.606 174.700 0.064 0.000 1.037 299 T CA 0.984 63.137 62.100 0.087 0.000 1.146 299 T CB -0.222 68.565 68.868 -0.134 0.000 0.865 299 T HN 0.108 nan 8.240 nan 0.000 0.435 300 L N 0.832 122.108 121.223 0.089 0.000 2.043 300 L HA -0.132 4.202 4.340 -0.009 0.000 0.212 300 L C 2.790 179.836 176.870 0.293 0.000 1.075 300 L CA 1.220 56.108 54.840 0.081 0.000 0.752 300 L CB -0.467 41.491 42.059 -0.169 0.000 0.891 300 L HN 0.282 nan 8.230 nan 0.000 0.432 301 S N -1.701 114.192 115.700 0.321 0.000 2.496 301 S HA -0.046 4.418 4.470 -0.009 0.000 0.224 301 S C 1.909 176.657 174.600 0.246 0.000 0.996 301 S CA 1.024 59.470 58.200 0.410 0.000 0.927 301 S CB 0.126 63.590 63.200 0.440 0.000 0.774 301 S HN 0.348 nan 8.310 nan 0.000 0.524 302 S N -0.376 115.378 115.700 0.090 0.000 2.502 302 S HA 0.369 4.834 4.470 -0.009 0.000 0.215 302 S C -0.624 173.696 174.600 -0.466 0.000 1.009 302 S CA -0.223 57.868 58.200 -0.181 0.000 0.908 302 S CB 0.197 63.244 63.200 -0.255 0.000 0.801 302 S HN 0.535 nan 8.310 nan 0.000 0.505 303 Y N 1.093 121.241 120.300 -0.253 0.000 2.499 303 Y HA 0.407 4.951 4.550 -0.009 0.000 0.347 303 Y C -2.539 173.089 175.900 -0.453 0.000 0.987 303 Y CA -2.518 55.323 58.100 -0.432 0.000 1.044 303 Y CB 1.286 39.242 38.460 -0.840 0.000 1.245 303 Y HN -0.147 nan 8.280 nan 0.000 0.461 304 P HA 0.166 nan 4.420 nan 0.000 0.218 304 P C -0.456 176.859 177.300 0.025 0.000 1.793 304 P CA 0.375 63.364 63.100 -0.185 0.000 0.941 304 P CB -0.560 31.115 31.700 -0.042 0.000 1.919 305 I N 1.210 121.820 120.570 0.066 0.000 2.436 305 I HA 0.065 4.229 4.170 -0.009 0.000 0.289 305 I C 1.733 177.942 176.117 0.154 0.000 1.083 305 I CA 0.157 61.465 61.300 0.014 0.000 1.372 305 I CB 0.683 38.595 38.000 -0.146 0.000 1.408 305 I HN 0.014 nan 8.210 nan 0.000 0.516 306 K N 2.935 123.402 120.400 0.111 0.000 2.284 306 K HA 0.172 4.486 4.320 -0.009 0.000 0.198 306 K C 0.135 176.780 176.600 0.076 0.000 1.048 306 K CA 0.515 56.867 56.287 0.109 0.000 0.987 306 K CB 0.459 33.020 32.500 0.102 0.000 0.800 306 K HN 0.585 nan 8.250 nan 0.000 0.486 307 S N 0.382 116.118 115.700 0.061 0.000 2.541 307 S HA 0.507 4.972 4.470 -0.009 0.000 0.280 307 S C -0.962 173.664 174.600 0.044 0.000 1.112 307 S CA -0.955 57.266 58.200 0.035 0.000 0.925 307 S CB 1.783 64.981 63.200 -0.003 0.000 1.067 307 S HN 0.271 nan 8.310 nan 0.000 0.479 308 M N 1.424 121.035 119.600 0.018 0.000 2.501 308 M HA 0.836 5.310 4.480 -0.009 0.000 0.293 308 M C -1.357 174.914 176.300 -0.049 0.000 1.192 308 M CA -0.906 54.380 55.300 -0.023 0.000 0.886 308 M CB 2.058 34.606 32.600 -0.087 0.000 1.710 308 M HN 0.569 nan 8.290 nan 0.000 0.457 309 M N 2.472 122.011 119.600 -0.102 0.000 2.259 309 M HA 0.899 5.373 4.480 -0.009 0.000 0.304 309 M C -1.238 174.964 176.300 -0.164 0.000 1.019 309 M CA -0.012 55.243 55.300 -0.075 0.000 0.922 309 M CB 2.117 34.689 32.600 -0.046 0.000 1.600 309 M HN 0.965 nan 8.290 nan 0.000 0.433 310 G N 2.645 111.377 108.800 -0.113 0.000 2.698 310 G HA2 0.756 4.710 3.960 -0.009 0.000 0.293 310 G HA3 0.756 4.710 3.960 -0.009 0.000 0.293 310 G C -1.563 173.315 174.900 -0.037 0.000 1.437 310 G CA -0.449 44.545 45.100 -0.177 0.000 0.852 310 G HN 1.059 nan 8.290 nan 0.000 0.499 311 A N 0.990 123.779 122.820 -0.052 0.000 2.507 311 A HA 0.520 4.835 4.320 -0.009 0.000 0.235 311 A C -0.848 176.748 177.584 0.021 0.000 1.070 311 A CA -0.258 51.763 52.037 -0.027 0.000 0.768 311 A CB 0.119 19.081 19.000 -0.065 0.000 1.011 311 A HN 0.392 nan 8.150 nan 0.000 0.502 312 P HA -0.192 nan 4.420 nan 0.000 0.216 312 P C 1.438 178.769 177.300 0.051 0.000 1.150 312 P CA 1.206 64.349 63.100 0.071 0.000 0.843 312 P CB -0.001 31.700 31.700 0.001 0.000 0.787 313 I N -0.952 119.621 120.570 0.004 0.000 2.264 313 I HA -0.240 3.924 4.170 -0.009 0.000 0.248 313 I C 1.809 177.917 176.117 -0.016 0.000 1.111 313 I CA 1.304 62.606 61.300 0.004 0.000 1.382 313 I CB -0.193 37.807 38.000 0.001 0.000 1.060 313 I HN -0.202 nan 8.210 nan 0.000 0.418 314 V N 0.338 120.197 119.914 -0.092 0.000 2.287 314 V HA -0.337 3.777 4.120 -0.009 0.000 0.248 314 V C 2.131 177.991 176.094 -0.389 0.000 1.053 314 V CA 2.172 64.299 62.300 -0.289 0.000 1.027 314 V CB -1.020 30.495 31.823 -0.512 0.000 0.646 314 V HN 0.426 nan 8.190 nan 0.000 0.447 315 Y N 0.153 120.294 120.300 -0.265 0.000 2.263 315 Y HA -0.089 4.455 4.550 -0.010 0.000 0.292 315 Y C 2.677 178.515 175.900 -0.103 0.000 1.130 315 Y CA 1.162 59.041 58.100 -0.369 0.000 1.179 315 Y CB -0.425 37.677 38.460 -0.596 0.000 0.998 315 Y HN 0.082 nan 8.280 nan 0.000 0.532 316 R N -0.408 120.136 120.500 0.073 0.000 2.081 316 R HA -0.164 4.171 4.340 -0.009 0.000 0.235 316 R C 2.168 178.512 176.300 0.073 0.000 1.131 316 R CA 1.721 57.870 56.100 0.082 0.000 0.960 316 R CB -0.392 29.940 30.300 0.055 0.000 0.856 316 R HN 0.399 nan 8.270 nan 0.000 0.436 317 M N 0.349 119.967 119.600 0.031 0.000 2.175 317 M HA -0.137 4.337 4.480 -0.009 0.000 0.264 317 M C 2.233 178.556 176.300 0.039 0.000 1.063 317 M CA 1.495 56.807 55.300 0.021 0.000 1.119 317 M CB -0.189 32.403 32.600 -0.014 0.000 1.377 317 M HN 0.140 nan 8.290 nan 0.000 0.415 318 L N -0.027 121.226 121.223 0.051 0.000 2.093 318 L HA -0.187 4.147 4.340 -0.009 0.000 0.208 318 L C 2.263 179.278 176.870 0.242 0.000 1.085 318 L CA 0.969 55.897 54.840 0.147 0.000 0.755 318 L CB -0.505 41.693 42.059 0.231 0.000 0.904 318 L HN 0.312 nan 8.230 nan 0.000 0.435 319 L N -0.680 120.711 121.223 0.279 0.000 2.265 319 L HA -0.223 4.111 4.340 -0.009 0.000 0.215 319 L C 2.234 179.191 176.870 0.146 0.000 1.117 319 L CA 1.077 56.066 54.840 0.247 0.000 0.782 319 L CB -0.323 41.893 42.059 0.262 0.000 0.914 319 L HN 0.381 nan 8.230 nan 0.000 0.441 320 Q N -1.097 118.771 119.800 0.114 0.000 2.403 320 Q HA 0.018 4.352 4.340 -0.009 0.000 0.203 320 Q C 0.389 176.433 176.000 0.073 0.000 0.932 320 Q CA 0.071 55.922 55.803 0.080 0.000 0.945 320 Q CB 0.366 29.141 28.738 0.062 0.000 1.045 320 Q HN 0.429 nan 8.270 nan 0.000 0.511 321 Q N 0.633 120.485 119.800 0.087 0.000 2.237 321 Q HA 0.095 4.429 4.340 -0.009 0.000 0.219 321 Q C -0.485 175.579 176.000 0.106 0.000 0.999 321 Q CA -0.136 55.717 55.803 0.085 0.000 0.959 321 Q CB 0.503 29.285 28.738 0.073 0.000 1.173 321 Q HN -0.037 nan 8.270 nan 0.000 0.527 322 D N 0.923 121.400 120.400 0.127 0.000 2.483 322 D HA 0.120 4.755 4.640 -0.009 0.000 0.220 322 D C 0.489 176.884 176.300 0.159 0.000 1.173 322 D CA 0.071 54.146 54.000 0.126 0.000 0.964 322 D CB -0.258 40.619 40.800 0.127 0.000 1.046 322 D HN 0.372 nan 8.370 nan 0.000 0.517 323 L N 1.746 123.030 121.223 0.102 0.000 2.551 323 L HA -0.048 4.286 4.340 -0.009 0.000 0.228 323 L C 2.011 178.860 176.870 -0.036 0.000 1.153 323 L CA 0.203 55.078 54.840 0.058 0.000 0.851 323 L CB -0.138 41.928 42.059 0.012 0.000 0.959 323 L HN 0.253 nan 8.230 nan 0.000 0.451 324 S N -0.777 114.907 115.700 -0.027 0.000 2.402 324 S HA -0.109 4.355 4.470 -0.009 0.000 0.229 324 S C 2.046 176.591 174.600 -0.092 0.000 1.021 324 S CA 1.266 59.425 58.200 -0.068 0.000 0.974 324 S CB 0.039 63.208 63.200 -0.051 0.000 0.800 324 S HN 0.362 nan 8.310 nan 0.000 0.484 325 S N -0.426 115.227 115.700 -0.078 0.000 2.517 325 S HA 0.236 4.701 4.470 -0.009 0.000 0.214 325 S C -0.443 173.909 174.600 -0.413 0.000 0.991 325 S CA 0.008 58.066 58.200 -0.237 0.000 0.906 325 S CB 0.085 63.125 63.200 -0.266 0.000 0.789 325 S HN 0.483 nan 8.310 nan 0.000 0.513 326 Y N 2.233 122.519 120.300 -0.023 0.000 2.662 326 Y HA 0.378 4.923 4.550 -0.009 0.000 0.358 326 Y C -0.088 175.784 175.900 -0.047 0.000 1.041 326 Y CA -1.137 56.977 58.100 0.023 0.000 1.184 326 Y CB 0.450 38.970 38.460 0.100 0.000 1.114 326 Y HN -0.202 nan 8.280 nan 0.000 0.650 327 K N 1.866 122.235 120.400 -0.051 0.000 2.202 327 K HA 0.373 4.687 4.320 -0.009 0.000 0.264 327 K C -0.515 176.013 176.600 -0.119 0.000 1.010 327 K CA -0.394 55.725 56.287 -0.280 0.000 0.940 327 K CB 0.670 33.040 32.500 -0.216 0.000 0.983 327 K HN 0.522 nan 8.250 nan 0.000 0.475 328 F N -0.612 119.294 119.950 -0.073 0.000 2.708 328 F HA 0.307 4.828 4.527 -0.009 0.000 0.344 328 F C -1.982 173.570 175.800 -0.412 0.000 1.447 328 F CA -2.302 55.526 58.000 -0.287 0.000 1.140 328 F CB 0.681 39.500 39.000 -0.302 0.000 1.657 328 F HN 0.290 nan 8.300 nan 0.000 0.598 329 P HA -0.221 nan 4.420 nan 0.000 0.223 329 P C 1.239 178.565 177.300 0.043 0.000 1.144 329 P CA 1.765 64.859 63.100 -0.011 0.000 0.783 329 P CB -0.243 31.487 31.700 0.051 0.000 0.771 330 H N -1.532 117.611 119.070 0.120 0.000 2.502 330 H HA 0.115 4.666 4.556 -0.010 0.000 0.283 330 H C 0.924 176.324 175.328 0.120 0.000 1.015 330 H CA -0.255 55.853 56.048 0.101 0.000 1.298 330 H CB -0.895 28.916 29.762 0.083 0.000 1.411 330 H HN 0.111 nan 8.280 nan 0.000 0.556 331 L N 2.435 123.604 121.223 -0.090 0.000 2.367 331 L HA 0.062 4.397 4.340 -0.009 0.000 0.275 331 L C 0.660 177.591 176.870 0.102 0.000 1.129 331 L CA 0.221 55.083 54.840 0.036 0.000 0.839 331 L CB 1.194 43.280 42.059 0.044 0.000 1.133 331 L HN 0.053 nan 8.230 nan 0.000 0.453 332 Q N 2.126 121.987 119.800 0.102 0.000 2.384 332 Q HA 0.319 4.653 4.340 -0.009 0.000 0.264 332 Q C -0.566 175.495 176.000 0.101 0.000 0.825 332 Q CA 0.314 56.176 55.803 0.098 0.000 0.984 332 Q CB 0.551 29.337 28.738 0.080 0.000 1.183 332 Q HN 0.642 nan 8.270 nan 0.000 0.537 333 N N 0.487 119.238 118.700 0.085 0.000 2.407 333 N HA 0.317 5.052 4.740 -0.009 0.000 0.277 333 N C -1.103 174.450 175.510 0.071 0.000 0.995 333 N CA -0.105 52.980 53.050 0.059 0.000 0.903 333 N CB 1.860 40.348 38.487 0.002 0.000 1.218 333 N HN -0.002 nan 8.380 nan 0.000 0.487 334 C N 2.170 121.519 119.300 0.082 0.000 2.322 334 C HA 0.609 5.063 4.460 -0.009 0.000 0.324 334 C C 0.521 175.493 174.990 -0.031 0.000 1.249 334 C CA -0.896 58.170 59.018 0.079 0.000 1.453 334 C CB 0.051 27.856 27.740 0.108 0.000 2.145 334 C HN 0.535 nan 8.230 nan 0.000 0.466 335 V N 1.175 121.090 119.914 0.001 0.000 2.960 335 V HA 0.976 5.091 4.120 -0.009 0.000 0.315 335 V C -0.442 175.685 176.094 0.055 0.000 1.087 335 V CA -0.198 62.098 62.300 -0.005 0.000 0.982 335 V CB 1.896 33.691 31.823 -0.046 0.000 1.039 335 V HN 0.729 nan 8.190 nan 0.000 0.437 336 T N 0.765 115.356 114.554 0.062 0.000 2.883 336 T HA 0.763 5.108 4.350 -0.009 0.000 0.301 336 T C -1.590 173.159 174.700 0.082 0.000 1.158 336 T CA -0.045 62.101 62.100 0.077 0.000 1.007 336 T CB 1.806 70.672 68.868 -0.004 0.000 1.186 336 T HN 1.554 nan 8.240 nan 0.000 0.499 337 V N 1.589 121.530 119.914 0.045 0.000 3.242 337 V HA 0.744 4.858 4.120 -0.009 0.000 0.298 337 V C 0.683 176.746 176.094 -0.051 0.000 1.352 337 V CA 0.901 63.205 62.300 0.007 0.000 1.052 337 V CB 1.657 33.490 31.823 0.017 0.000 1.101 337 V HN 1.469 nan 8.190 nan 0.000 0.446 338 G N 3.150 111.893 108.800 -0.096 0.000 2.436 338 G HA2 -0.087 3.867 3.960 -0.009 0.000 0.204 338 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.204 338 G C -0.025 174.771 174.900 -0.173 0.000 1.026 338 G CA 0.883 45.896 45.100 -0.146 0.000 0.658 338 G HN 1.617 nan 8.290 nan 0.000 0.499 339 E N -0.309 119.796 120.200 -0.158 0.000 2.447 339 E HA 0.674 5.018 4.350 -0.009 0.000 0.279 339 E C -0.809 175.688 176.600 -0.171 0.000 1.053 339 E CA -0.449 55.830 56.400 -0.201 0.000 0.840 339 E CB 0.512 30.125 29.700 -0.144 0.000 1.409 339 E HN 0.127 nan 8.360 nan 0.000 0.461 340 S N 0.598 116.189 115.700 -0.183 0.000 2.533 340 S HA 0.128 4.592 4.470 -0.009 0.000 0.282 340 S C -0.238 174.331 174.600 -0.052 0.000 1.304 340 S CA -0.516 57.621 58.200 -0.105 0.000 1.063 340 S CB 0.103 63.277 63.200 -0.042 0.000 0.881 340 S HN 0.403 nan 8.310 nan 0.000 0.493 341 L N 5.896 127.097 121.223 -0.036 0.000 2.315 341 L HA 0.364 4.699 4.340 -0.009 0.000 0.283 341 L C -0.542 176.322 176.870 -0.009 0.000 1.089 341 L CA 0.113 54.934 54.840 -0.033 0.000 0.833 341 L CB -0.079 41.951 42.059 -0.049 0.000 1.170 341 L HN 0.557 nan 8.230 nan 0.000 0.442 342 L N 8.329 129.550 121.223 -0.003 0.000 2.455 342 L HA 0.127 4.461 4.340 -0.009 0.000 0.272 342 L C -1.115 175.767 176.870 0.020 0.000 1.174 342 L CA -1.224 53.623 54.840 0.013 0.000 0.869 342 L CB 0.346 42.416 42.059 0.019 0.000 1.130 342 L HN 0.552 nan 8.230 nan 0.000 0.474 343 P HA -0.202 nan 4.420 nan 0.000 0.217 343 P C 0.898 178.224 177.300 0.045 0.000 1.148 343 P CA 1.168 64.292 63.100 0.040 0.000 0.834 343 P CB 0.310 32.035 31.700 0.041 0.000 0.783 344 E N -1.391 118.834 120.200 0.042 0.000 2.072 344 E HA -0.117 4.228 4.350 -0.009 0.000 0.191 344 E C 1.982 178.622 176.600 0.067 0.000 0.985 344 E CA 1.602 58.033 56.400 0.050 0.000 0.801 344 E CB -1.248 28.479 29.700 0.045 0.000 0.750 344 E HN 0.238 nan 8.360 nan 0.000 0.452 345 T N 1.298 115.887 114.554 0.059 0.000 2.701 345 T HA -0.142 4.203 4.350 -0.009 0.000 0.263 345 T C 1.821 176.576 174.700 0.092 0.000 1.040 345 T CA 1.010 63.155 62.100 0.075 0.000 1.147 345 T CB -0.414 68.474 68.868 0.033 0.000 0.865 345 T HN 0.037 nan 8.240 nan 0.000 0.426 346 L N 1.385 122.635 121.223 0.044 0.000 1.997 346 L HA -0.183 4.151 4.340 -0.009 0.000 0.216 346 L C 2.491 179.436 176.870 0.125 0.000 1.074 346 L CA 2.128 57.004 54.840 0.061 0.000 0.763 346 L CB -0.582 41.500 42.059 0.039 0.000 0.890 346 L HN 0.315 nan 8.230 nan 0.000 0.434 347 E N -1.161 119.098 120.200 0.098 0.000 2.072 347 E HA -0.266 4.079 4.350 -0.009 0.000 0.191 347 E C 2.042 178.706 176.600 0.106 0.000 0.985 347 E CA 1.145 57.599 56.400 0.090 0.000 0.801 347 E CB -0.178 29.560 29.700 0.065 0.000 0.750 347 E HN 0.546 nan 8.360 nan 0.000 0.452 348 N N 0.671 119.446 118.700 0.125 0.000 2.120 348 N HA -0.199 4.536 4.740 -0.009 0.000 0.188 348 N C 1.451 177.070 175.510 0.180 0.000 1.024 348 N CA 1.265 54.394 53.050 0.132 0.000 0.852 348 N CB -0.539 38.032 38.487 0.140 0.000 1.003 348 N HN 0.422 nan 8.380 nan 0.000 0.424 349 W N 1.680 123.005 121.300 0.042 0.000 2.335 349 W HA -0.200 4.455 4.660 -0.009 0.000 0.311 349 W C 1.964 178.513 176.519 0.049 0.000 1.213 349 W CA 1.279 58.660 57.345 0.060 0.000 1.274 349 W CB -0.235 29.243 29.460 0.031 0.000 1.148 349 W HN 0.132 nan 8.180 nan 0.000 0.498 350 R N 0.190 120.780 120.500 0.150 0.000 2.083 350 R HA -0.176 4.158 4.340 -0.009 0.000 0.237 350 R C 2.567 178.844 176.300 -0.039 0.000 1.137 350 R CA 2.201 58.323 56.100 0.036 0.000 0.951 350 R CB -1.022 29.324 30.300 0.078 0.000 0.851 350 R HN 0.156 nan 8.270 nan 0.000 0.434 351 A N 0.605 123.419 122.820 -0.010 0.000 1.883 351 A HA -0.205 4.109 4.320 -0.009 0.000 0.217 351 A C 1.994 179.527 177.584 -0.085 0.000 1.186 351 A CA 1.359 53.376 52.037 -0.032 0.000 0.624 351 A CB -0.300 18.699 19.000 -0.002 0.000 0.822 351 A HN 0.199 nan 8.150 nan 0.000 0.444 352 Q N -1.024 118.703 119.800 -0.120 0.000 2.212 352 Q HA -0.038 4.297 4.340 -0.009 0.000 0.199 352 Q C 2.029 177.850 176.000 -0.299 0.000 0.950 352 Q CA 1.984 57.682 55.803 -0.174 0.000 0.863 352 Q CB -0.431 28.222 28.738 -0.141 0.000 0.944 352 Q HN 0.863 nan 8.270 nan 0.000 0.465 353 T N -5.609 108.699 114.554 -0.411 0.000 2.958 353 T HA 0.358 4.703 4.350 -0.009 0.000 0.256 353 T C 1.347 175.871 174.700 -0.294 0.000 0.983 353 T CA 0.732 62.540 62.100 -0.486 0.000 0.924 353 T CB 0.691 69.075 68.868 -0.807 0.000 1.136 353 T HN 0.294 nan 8.240 nan 0.000 0.506 354 G N 1.615 110.293 108.800 -0.204 0.000 2.184 354 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.264 354 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.264 354 G C -0.087 174.788 174.900 -0.042 0.000 0.975 354 G CA 0.527 45.568 45.100 -0.100 0.000 0.642 354 G HN 0.669 nan 8.290 nan 0.000 0.536 355 L N 0.699 121.893 121.223 -0.049 0.000 2.334 355 L HA 0.532 4.866 4.340 -0.009 0.000 0.275 355 L C -0.094 176.915 176.870 0.232 0.000 1.036 355 L CA -1.246 53.663 54.840 0.115 0.000 0.807 355 L CB 0.981 43.193 42.059 0.255 0.000 1.231 355 L HN -0.059 nan 8.230 nan 0.000 0.438 356 D N 1.868 122.390 120.400 0.204 0.000 2.313 356 D HA 0.414 5.049 4.640 -0.009 0.000 0.247 356 D C -0.244 176.149 176.300 0.154 0.000 1.094 356 D CA 0.112 54.217 54.000 0.174 0.000 0.925 356 D CB 1.704 42.570 40.800 0.109 0.000 1.188 356 D HN 0.210 nan 8.370 nan 0.000 0.430 357 I N 1.637 122.214 120.570 0.011 0.000 2.339 357 I HA 0.265 4.429 4.170 -0.009 0.000 0.290 357 I C 0.475 176.533 176.117 -0.097 0.000 0.994 357 I CA -0.636 60.523 61.300 -0.236 0.000 1.191 357 I CB 1.120 38.738 38.000 -0.637 0.000 1.343 357 I HN -0.071 nan 8.210 nan 0.000 0.458 358 R N 5.252 125.723 120.500 -0.049 0.000 2.198 358 R HA 0.286 4.620 4.340 -0.009 0.000 0.339 358 R C -0.253 176.085 176.300 0.063 0.000 1.020 358 R CA -0.573 55.552 56.100 0.041 0.000 0.864 358 R CB 1.369 31.723 30.300 0.090 0.000 1.105 358 R HN 0.587 nan 8.270 nan 0.000 0.463 359 E N 1.957 122.199 120.200 0.070 0.000 2.366 359 E HA 0.132 4.476 4.350 -0.009 0.000 0.266 359 E C -0.606 176.072 176.600 0.130 0.000 1.051 359 E CA -0.212 56.235 56.400 0.078 0.000 0.884 359 E CB 0.872 30.612 29.700 0.066 0.000 1.006 359 E HN 0.633 nan 8.360 nan 0.000 0.417 360 S N 2.697 118.471 115.700 0.123 0.000 2.632 360 S HA 0.519 4.983 4.470 -0.009 0.000 0.289 360 S C -1.401 173.259 174.600 0.100 0.000 1.115 360 S CA -0.867 57.385 58.200 0.086 0.000 0.889 360 S CB 1.313 64.539 63.200 0.042 0.000 1.116 360 S HN 0.568 nan 8.310 nan 0.000 0.486 361 Y N -0.244 119.996 120.300 -0.100 0.000 2.504 361 Y HA 0.745 5.290 4.550 -0.009 0.000 0.344 361 Y C -0.193 175.637 175.900 -0.115 0.000 1.023 361 Y CA 0.330 58.367 58.100 -0.105 0.000 1.020 361 Y CB 1.470 39.883 38.460 -0.078 0.000 1.282 361 Y HN 1.340 nan 8.280 nan 0.000 0.454 362 G N 3.940 112.242 108.800 -0.830 0.000 2.427 362 G HA2 0.492 4.446 3.960 -0.009 0.000 0.306 362 G HA3 0.492 4.446 3.960 -0.009 0.000 0.306 362 G C -2.187 172.347 174.900 -0.610 0.000 1.280 362 G CA -0.621 44.001 45.100 -0.796 0.000 0.837 362 G HN 0.898 nan 8.290 nan 0.000 0.482 363 Q N -2.072 117.508 119.800 -0.366 0.000 2.565 363 Q HA 0.597 4.931 4.340 -0.009 0.000 0.294 363 Q C 0.248 176.149 176.000 -0.165 0.000 1.005 363 Q CA -0.186 55.480 55.803 -0.230 0.000 0.771 363 Q CB 1.133 29.782 28.738 -0.148 0.000 1.486 363 Q HN 0.321 nan 8.270 nan 0.000 0.422 364 T N 0.607 115.092 114.554 -0.116 0.000 2.720 364 T HA -0.170 4.174 4.350 -0.009 0.000 0.268 364 T C 0.980 175.637 174.700 -0.071 0.000 1.037 364 T CA 2.268 64.328 62.100 -0.068 0.000 1.144 364 T CB -0.162 68.723 68.868 0.029 0.000 0.864 364 T HN 0.612 nan 8.240 nan 0.000 0.444 365 E N 0.701 120.712 120.200 -0.316 0.000 2.268 365 E HA -0.064 4.280 4.350 -0.009 0.000 0.195 365 E C 2.271 178.567 176.600 -0.506 0.000 0.995 365 E CA 1.470 57.339 56.400 -0.885 0.000 0.836 365 E CB -0.118 28.902 29.700 -1.134 0.000 0.763 365 E HN 0.707 nan 8.360 nan 0.000 0.491 366 T N -4.314 110.110 114.554 -0.217 0.000 3.004 366 T HA 0.447 4.791 4.350 -0.009 0.000 0.266 366 T C 1.188 175.907 174.700 0.032 0.000 0.986 366 T CA 0.043 62.080 62.100 -0.106 0.000 0.902 366 T CB 0.326 69.114 68.868 -0.134 0.000 1.118 366 T HN 0.245 nan 8.240 nan 0.000 0.522 367 G N 2.219 110.988 108.800 -0.052 0.000 2.564 367 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.273 367 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.273 367 G C -0.262 174.549 174.900 -0.148 0.000 1.242 367 G CA -0.143 44.887 45.100 -0.117 0.000 0.951 367 G HN 0.994 nan 8.290 nan 0.000 0.564 368 L N 1.273 122.370 121.223 -0.209 0.000 2.500 368 L HA 0.548 4.883 4.340 -0.009 0.000 0.272 368 L C 1.483 178.205 176.870 -0.247 0.000 1.149 368 L CA 1.779 56.426 54.840 -0.322 0.000 0.897 368 L CB 0.800 42.527 42.059 -0.553 0.000 1.178 368 L HN 0.682 nan 8.230 nan 0.000 0.473 369 T N 2.463 116.931 114.554 -0.143 0.000 3.085 369 T HA 0.223 4.567 4.350 -0.009 0.000 0.241 369 T C 0.037 174.768 174.700 0.052 0.000 0.988 369 T CA 0.297 62.448 62.100 0.084 0.000 1.117 369 T CB 0.196 69.082 68.868 0.029 0.000 0.978 369 T HN 0.565 nan 8.240 nan 0.000 0.454 370 C N 2.249 121.572 119.300 0.039 0.000 2.712 370 C HA 0.908 5.362 4.460 -0.009 0.000 0.308 370 C C -1.048 173.915 174.990 -0.044 0.000 1.201 370 C CA -1.013 58.014 59.018 0.015 0.000 1.554 370 C CB 0.960 28.732 27.740 0.052 0.000 2.117 370 C HN 0.602 nan 8.230 nan 0.000 0.480 371 M N 1.168 120.727 119.600 -0.068 0.000 2.603 371 M HA 0.580 5.054 4.480 -0.009 0.000 0.275 371 M C -1.242 175.055 176.300 -0.004 0.000 1.226 371 M CA -0.559 54.718 55.300 -0.038 0.000 0.870 371 M CB 0.594 33.102 32.600 -0.153 0.000 1.716 371 M HN 0.133 nan 8.290 nan 0.000 0.482 372 V N 1.987 121.946 119.914 0.074 0.000 2.348 372 V HA 0.617 4.731 4.120 -0.009 0.000 0.270 372 V C 0.321 176.506 176.094 0.152 0.000 1.037 372 V CA -0.378 61.964 62.300 0.070 0.000 0.872 372 V CB 0.539 32.432 31.823 0.116 0.000 1.002 372 V HN 1.012 nan 8.190 nan 0.000 0.464 373 S N 4.147 119.920 115.700 0.122 0.000 2.645 373 S HA 0.294 4.759 4.470 -0.009 0.000 0.266 373 S C 1.127 175.803 174.600 0.128 0.000 1.258 373 S CA -0.326 57.972 58.200 0.165 0.000 0.990 373 S CB 1.189 64.467 63.200 0.130 0.000 0.967 373 S HN 0.604 nan 8.310 nan 0.000 0.556 374 K N 0.661 121.131 120.400 0.116 0.000 2.152 374 K HA -0.095 4.219 4.320 -0.009 0.000 0.206 374 K C 1.934 178.583 176.600 0.082 0.000 1.048 374 K CA 2.355 58.693 56.287 0.085 0.000 0.933 374 K CB -1.158 31.382 32.500 0.067 0.000 0.721 374 K HN 0.872 nan 8.250 nan 0.000 0.447 375 T N -2.000 112.604 114.554 0.084 0.000 3.081 375 T HA 0.214 4.558 4.350 -0.009 0.000 0.255 375 T C 0.804 175.556 174.700 0.087 0.000 1.113 375 T CA -0.114 62.033 62.100 0.077 0.000 1.082 375 T CB -0.162 68.748 68.868 0.070 0.000 0.939 375 T HN -0.009 nan 8.240 nan 0.000 0.506 376 M N 1.998 121.659 119.600 0.101 0.000 2.250 376 M HA 0.306 4.781 4.480 -0.009 0.000 0.344 376 M C 0.314 176.709 176.300 0.158 0.000 1.150 376 M CA -0.629 54.752 55.300 0.135 0.000 1.147 376 M CB 1.054 33.725 32.600 0.119 0.000 1.498 376 M HN 0.039 nan 8.290 nan 0.000 0.461 377 K N 2.405 122.913 120.400 0.180 0.000 2.485 377 K HA 0.173 4.488 4.320 -0.009 0.000 0.277 377 K C -1.056 175.664 176.600 0.201 0.000 0.990 377 K CA 0.134 56.504 56.287 0.139 0.000 0.994 377 K CB 0.423 32.961 32.500 0.062 0.000 0.906 377 K HN 0.584 nan 8.250 nan 0.000 0.488 378 I N 4.546 125.195 120.570 0.133 0.000 2.342 378 I HA 0.128 4.292 4.170 -0.009 0.000 0.291 378 I C -0.131 176.039 176.117 0.089 0.000 1.010 378 I CA -0.253 61.138 61.300 0.152 0.000 1.308 378 I CB 1.164 39.232 38.000 0.114 0.000 1.400 378 I HN 0.509 nan 8.210 nan 0.000 0.488 379 K N 7.875 128.350 120.400 0.124 0.000 2.507 379 K HA 0.402 4.717 4.320 -0.009 0.000 0.253 379 K C -2.521 174.208 176.600 0.216 0.000 0.969 379 K CA -1.779 54.536 56.287 0.047 0.000 0.908 379 K CB 1.351 33.701 32.500 -0.249 0.000 1.127 379 K HN 0.196 nan 8.250 nan 0.000 0.437 380 P HA -0.035 nan 4.420 nan 0.000 0.265 380 P C 0.780 178.200 177.300 0.200 0.000 1.193 380 P CA 0.696 63.889 63.100 0.155 0.000 0.765 380 P CB 0.668 32.427 31.700 0.098 0.000 0.823 381 G N 0.768 109.639 108.800 0.118 0.000 2.176 381 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.253 381 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.253 381 G C -0.417 174.408 174.900 -0.125 0.000 0.979 381 G CA -0.248 44.847 45.100 -0.008 0.000 0.641 381 G HN 0.487 nan 8.290 nan 0.000 0.530 382 Y N -0.363 120.002 120.300 0.108 0.000 2.446 382 Y HA 0.603 5.148 4.550 -0.009 0.000 0.345 382 Y C 1.266 177.267 175.900 0.168 0.000 0.984 382 Y CA -0.684 57.514 58.100 0.163 0.000 1.058 382 Y CB 1.605 40.211 38.460 0.243 0.000 1.220 382 Y HN 0.126 nan 8.280 nan 0.000 0.455 383 M N 1.005 120.781 119.600 0.293 0.000 2.475 383 M HA 0.628 5.102 4.480 -0.009 0.000 0.261 383 M C 0.449 176.847 176.300 0.164 0.000 1.177 383 M CA 0.356 55.765 55.300 0.183 0.000 0.979 383 M CB 0.072 32.730 32.600 0.095 0.000 1.482 383 M HN 0.797 nan 8.290 nan 0.000 0.484 384 G N 1.540 110.445 108.800 0.175 0.000 2.582 384 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.222 384 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.222 384 G C -0.522 174.346 174.900 -0.054 0.000 1.311 384 G CA -0.376 44.672 45.100 -0.086 0.000 0.915 384 G HN 0.716 nan 8.290 nan 0.000 0.528 385 T N -1.698 112.767 114.554 -0.149 0.000 2.949 385 T HA 0.890 5.234 4.350 -0.009 0.000 0.287 385 T C 0.804 175.558 174.700 0.089 0.000 1.034 385 T CA 0.716 62.836 62.100 0.032 0.000 1.018 385 T CB 1.504 70.304 68.868 -0.114 0.000 1.135 385 T HN 2.426 nan 8.240 nan 0.000 0.532 386 A N 0.879 123.809 122.820 0.182 0.000 2.584 386 A HA 0.501 4.815 4.320 -0.009 0.000 0.239 386 A C 0.987 178.574 177.584 0.004 0.000 1.043 386 A CA -0.026 52.075 52.037 0.107 0.000 0.756 386 A CB -1.113 17.992 19.000 0.175 0.000 0.963 386 A HN 1.471 nan 8.150 nan 0.000 0.511 387 A N 2.783 125.559 122.820 -0.073 0.000 2.406 387 A HA 0.424 4.739 4.320 -0.009 0.000 0.243 387 A C 1.545 178.999 177.584 -0.217 0.000 1.082 387 A CA 0.427 52.326 52.037 -0.229 0.000 0.786 387 A CB -0.033 18.708 19.000 -0.431 0.000 1.029 387 A HN 1.067 nan 8.150 nan 0.000 0.495 388 S N -0.185 115.385 115.700 -0.217 0.000 2.382 388 S HA -0.162 4.302 4.470 -0.009 0.000 0.228 388 S C 1.658 176.187 174.600 -0.118 0.000 1.027 388 S CA 1.710 59.837 58.200 -0.122 0.000 0.991 388 S CB -0.476 62.671 63.200 -0.088 0.000 0.823 388 S HN 0.788 nan 8.310 nan 0.000 0.469 389 C N 0.894 120.051 119.300 -0.239 0.000 2.466 389 C HA 0.097 4.552 4.460 -0.009 0.000 0.283 389 C C 0.207 175.270 174.990 0.121 0.000 1.472 389 C CA -0.357 58.584 59.018 -0.129 0.000 1.765 389 C CB -1.578 26.038 27.740 -0.206 0.000 1.724 389 C HN 0.398 nan 8.230 nan 0.000 0.560 390 Y N 0.346 120.620 120.300 -0.043 0.000 2.393 390 Y HA 0.430 4.975 4.550 -0.009 0.000 0.341 390 Y C -0.300 175.613 175.900 0.021 0.000 0.988 390 Y CA -2.015 56.070 58.100 -0.025 0.000 1.078 390 Y CB 0.398 38.839 38.460 -0.033 0.000 1.203 390 Y HN -0.028 nan 8.280 nan 0.000 0.453 391 D N 2.819 123.334 120.400 0.191 0.000 2.456 391 D HA 0.381 5.015 4.640 -0.009 0.000 0.219 391 D C -1.127 175.319 176.300 0.243 0.000 1.126 391 D CA -0.058 54.052 54.000 0.183 0.000 0.890 391 D CB 0.466 41.343 40.800 0.127 0.000 1.025 391 D HN 0.184 nan 8.370 nan 0.000 0.511 392 V N 4.512 124.578 119.914 0.253 0.000 2.427 392 V HA 0.456 4.571 4.120 -0.009 0.000 0.286 392 V C 0.203 176.533 176.094 0.394 0.000 1.034 392 V CA -0.592 61.835 62.300 0.212 0.000 0.893 392 V CB 1.464 33.263 31.823 -0.039 0.000 0.982 392 V HN 0.454 nan 8.190 nan 0.000 0.452 393 Q N 3.094 123.085 119.800 0.318 0.000 2.501 393 Q HA 0.563 4.897 4.340 -0.009 0.000 0.288 393 Q C -1.356 174.738 176.000 0.156 0.000 1.051 393 Q CA -0.807 55.155 55.803 0.265 0.000 0.788 393 Q CB 3.011 31.793 28.738 0.074 0.000 1.469 393 Q HN 0.461 nan 8.270 nan 0.000 0.416 394 I N 2.911 123.543 120.570 0.102 0.000 2.331 394 I HA 0.418 4.582 4.170 -0.009 0.000 0.292 394 I C 0.475 176.510 176.117 -0.135 0.000 0.998 394 I CA -0.381 60.923 61.300 0.006 0.000 1.267 394 I CB 0.253 38.268 38.000 0.024 0.000 1.386 394 I HN 0.530 nan 8.210 nan 0.000 0.476 395 I N 3.048 123.499 120.570 -0.199 0.000 2.892 395 I HA 0.650 4.814 4.170 -0.009 0.000 0.306 395 I C -0.500 175.526 176.117 -0.150 0.000 1.078 395 I CA -0.882 60.265 61.300 -0.256 0.000 1.032 395 I CB 2.316 40.020 38.000 -0.492 0.000 1.229 395 I HN 0.431 nan 8.210 nan 0.000 0.435 396 D N 2.136 122.466 120.400 -0.116 0.000 2.511 396 D HA 0.118 4.752 4.640 -0.009 0.000 0.276 396 D C 0.495 176.755 176.300 -0.066 0.000 1.220 396 D CA -0.172 53.782 54.000 -0.076 0.000 1.077 396 D CB 0.364 41.131 40.800 -0.055 0.000 1.126 396 D HN 0.726 nan 8.370 nan 0.000 0.583 397 D N -1.531 118.838 120.400 -0.051 0.000 2.263 397 D HA -0.138 4.497 4.640 -0.009 0.000 0.208 397 D C 1.090 177.374 176.300 -0.027 0.000 0.971 397 D CA 0.916 54.890 54.000 -0.042 0.000 0.867 397 D CB -0.405 40.372 40.800 -0.039 0.000 0.929 397 D HN 0.176 nan 8.370 nan 0.000 0.492 398 K N -1.032 119.357 120.400 -0.018 0.000 2.374 398 K HA 0.458 4.772 4.320 -0.009 0.000 0.196 398 K C 1.561 178.175 176.600 0.024 0.000 1.023 398 K CA 0.317 56.605 56.287 0.002 0.000 1.103 398 K CB 0.105 32.607 32.500 0.004 0.000 0.848 398 K HN 0.490 nan 8.250 nan 0.000 0.528 399 G N 1.379 110.185 108.800 0.009 0.000 2.141 399 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.242 399 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.242 399 G C -0.230 174.696 174.900 0.043 0.000 0.982 399 G CA 0.103 45.232 45.100 0.049 0.000 0.662 399 G HN 0.553 nan 8.290 nan 0.000 0.527 400 N N -0.416 118.283 118.700 -0.002 0.000 2.529 400 N HA 0.467 5.201 4.740 -0.009 0.000 0.278 400 N C 0.376 175.847 175.510 -0.065 0.000 1.146 400 N CA -0.534 52.520 53.050 0.008 0.000 0.980 400 N CB 1.773 40.265 38.487 0.008 0.000 1.124 400 N HN 0.063 nan 8.380 nan 0.000 0.458 401 V N 3.214 123.111 119.914 -0.028 0.000 2.572 401 V HA 0.077 4.192 4.120 -0.009 0.000 0.291 401 V C 0.377 176.449 176.094 -0.038 0.000 1.039 401 V CA -0.018 62.248 62.300 -0.057 0.000 1.055 401 V CB 0.198 32.043 31.823 0.038 0.000 0.969 401 V HN 0.465 nan 8.190 nan 0.000 0.482 402 L N 7.291 128.481 121.223 -0.055 0.000 2.344 402 L HA 0.523 4.857 4.340 -0.009 0.000 0.272 402 L C -1.926 174.925 176.870 -0.032 0.000 1.035 402 L CA -1.806 53.008 54.840 -0.042 0.000 0.807 402 L CB 1.706 43.733 42.059 -0.053 0.000 1.237 402 L HN 0.477 nan 8.230 nan 0.000 0.442 403 P HA 0.192 nan 4.420 nan 0.000 0.274 403 P C -2.613 174.664 177.300 -0.038 0.000 1.246 403 P CA -1.366 61.718 63.100 -0.026 0.000 0.795 403 P CB -0.475 31.213 31.700 -0.021 0.000 1.006 404 P HA -0.035 nan 4.420 nan 0.000 0.267 404 P C 0.809 178.085 177.300 -0.040 0.000 1.201 404 P CA 0.934 64.001 63.100 -0.055 0.000 0.775 404 P CB -0.043 31.625 31.700 -0.053 0.000 0.854 405 G N 0.904 109.682 108.800 -0.036 0.000 2.159 405 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.256 405 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.256 405 G C 0.064 174.951 174.900 -0.022 0.000 0.977 405 G CA 0.339 45.428 45.100 -0.019 0.000 0.652 405 G HN 0.739 nan 8.290 nan 0.000 0.531 406 T N 0.691 115.226 114.554 -0.032 0.000 2.779 406 T HA 0.509 4.854 4.350 -0.009 0.000 0.280 406 T C -0.037 174.641 174.700 -0.037 0.000 0.987 406 T CA -0.379 61.702 62.100 -0.033 0.000 0.966 406 T CB 2.210 71.057 68.868 -0.035 0.000 0.933 406 T HN 0.388 nan 8.240 nan 0.000 0.442 407 E N 1.920 122.097 120.200 -0.038 0.000 2.360 407 E HA 0.490 4.835 4.350 -0.009 0.000 0.269 407 E C 0.230 176.799 176.600 -0.051 0.000 1.022 407 E CA -0.210 56.163 56.400 -0.046 0.000 0.887 407 E CB 0.426 30.096 29.700 -0.051 0.000 0.990 407 E HN 0.867 nan 8.360 nan 0.000 0.426 408 G N 3.263 112.030 108.800 -0.054 0.000 2.570 408 G HA2 0.116 4.070 3.960 -0.009 0.000 0.310 408 G HA3 0.116 4.070 3.960 -0.009 0.000 0.310 408 G C -1.417 173.444 174.900 -0.066 0.000 1.266 408 G CA -0.719 44.344 45.100 -0.063 0.000 0.825 408 G HN 0.540 nan 8.290 nan 0.000 0.483 409 D N 0.630 120.984 120.400 -0.077 0.000 2.264 409 D HA 0.342 4.976 4.640 -0.009 0.000 0.250 409 D C 0.299 176.564 176.300 -0.059 0.000 1.113 409 D CA 0.147 54.101 54.000 -0.077 0.000 0.871 409 D CB 2.052 42.796 40.800 -0.094 0.000 1.167 409 D HN 0.228 nan 8.370 nan 0.000 0.447 410 I N 1.518 122.075 120.570 -0.022 0.000 2.471 410 I HA 0.304 4.468 4.170 -0.009 0.000 0.286 410 I C 1.109 177.228 176.117 0.003 0.000 1.079 410 I CA 0.128 61.434 61.300 0.010 0.000 1.398 410 I CB 0.938 38.947 38.000 0.016 0.000 1.403 410 I HN 0.236 nan 8.210 nan 0.000 0.530 411 G N 6.657 115.463 108.800 0.009 0.000 2.659 411 G HA2 0.742 4.696 3.960 -0.009 0.000 0.296 411 G HA3 0.742 4.696 3.960 -0.009 0.000 0.296 411 G C -1.133 173.944 174.900 0.295 0.000 1.369 411 G CA -0.574 44.595 45.100 0.115 0.000 0.937 411 G HN 0.461 nan 8.290 nan 0.000 0.485 412 I N 0.941 121.739 120.570 0.380 0.000 2.378 412 I HA 0.396 4.561 4.170 -0.009 0.000 0.291 412 I C 0.626 176.849 176.117 0.177 0.000 0.992 412 I CA -0.821 60.605 61.300 0.211 0.000 1.154 412 I CB 1.986 39.893 38.000 -0.155 0.000 1.315 412 I HN 0.370 nan 8.210 nan 0.000 0.448 413 R N 4.928 125.399 120.500 -0.048 0.000 2.484 413 R HA 0.139 4.474 4.340 -0.009 0.000 0.293 413 R C 0.622 176.738 176.300 -0.305 0.000 1.023 413 R CA 0.120 55.867 56.100 -0.588 0.000 1.037 413 R CB 0.660 30.644 30.300 -0.525 0.000 0.951 413 R HN 0.698 nan 8.270 nan 0.000 0.418 414 V N 0.449 120.199 119.914 -0.275 0.000 3.432 414 V HA 0.327 4.441 4.120 -0.009 0.000 0.298 414 V C -0.189 175.805 176.094 -0.166 0.000 1.464 414 V CA 0.013 62.202 62.300 -0.185 0.000 1.046 414 V CB -0.002 31.788 31.823 -0.057 0.000 0.887 414 V HN 0.552 nan 8.190 nan 0.000 0.441 415 K N 1.744 122.039 120.400 -0.175 0.000 2.371 415 K HA 0.550 4.864 4.320 -0.009 0.000 0.251 415 K C -2.311 174.204 176.600 -0.142 0.000 0.934 415 K CA -1.516 54.699 56.287 -0.120 0.000 0.798 415 K CB 2.674 35.149 32.500 -0.043 0.000 1.204 415 K HN -0.121 nan 8.250 nan 0.000 0.427 416 P HA 0.040 nan 4.420 nan 0.000 0.235 416 P C 0.024 177.183 177.300 -0.234 0.000 1.177 416 P CA 0.586 63.638 63.100 -0.081 0.000 0.785 416 P CB 0.419 32.114 31.700 -0.009 0.000 0.885 417 I N 1.334 121.732 120.570 -0.286 0.000 2.312 417 I HA 0.285 4.449 4.170 -0.009 0.000 0.290 417 I C 0.803 176.728 176.117 -0.321 0.000 1.008 417 I CA -1.283 59.764 61.300 -0.420 0.000 1.226 417 I CB 0.917 38.720 38.000 -0.329 0.000 1.371 417 I HN -0.107 nan 8.210 nan 0.000 0.468 418 R N 8.794 129.072 120.500 -0.371 0.000 2.296 418 R HA 0.302 4.636 4.340 -0.009 0.000 0.323 418 R C -2.309 173.806 176.300 -0.307 0.000 1.067 418 R CA -1.147 54.715 56.100 -0.397 0.000 0.946 418 R CB 0.690 30.619 30.300 -0.619 0.000 0.991 418 R HN 0.334 nan 8.270 nan 0.000 0.448 419 P HA 0.029 nan 4.420 nan 0.000 0.274 419 P C -0.163 177.102 177.300 -0.058 0.000 1.231 419 P CA -0.064 62.990 63.100 -0.077 0.000 0.790 419 P CB 0.750 32.507 31.700 0.096 0.000 0.951 420 I N 0.964 121.511 120.570 -0.038 0.000 2.683 420 I HA 0.166 4.330 4.170 -0.009 0.000 0.286 420 I C 1.746 177.873 176.117 0.017 0.000 1.175 420 I CA 1.414 62.683 61.300 -0.051 0.000 1.429 420 I CB -0.432 37.516 38.000 -0.086 0.000 1.371 420 I HN 0.777 nan 8.210 nan 0.000 0.569 421 G N 5.880 114.694 108.800 0.023 0.000 2.339 421 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.209 421 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.209 421 G C 0.252 175.246 174.900 0.157 0.000 1.015 421 G CA -0.693 44.464 45.100 0.095 0.000 0.635 421 G HN 0.398 nan 8.290 nan 0.000 0.499 422 I N 3.419 124.003 120.570 0.023 0.000 2.588 422 I HA 0.353 4.517 4.170 -0.009 0.000 0.283 422 I C 1.574 177.614 176.117 -0.127 0.000 1.119 422 I CA -0.912 60.286 61.300 -0.171 0.000 1.419 422 I CB -0.405 37.310 38.000 -0.474 0.000 1.394 422 I HN 0.373 nan 8.210 nan 0.000 0.562 423 F N 4.090 123.755 119.950 -0.477 0.000 2.472 423 F HA 0.137 4.658 4.527 -0.009 0.000 0.312 423 F C 1.190 176.770 175.800 -0.367 0.000 1.256 423 F CA -0.460 57.141 58.000 -0.665 0.000 1.275 423 F CB 0.279 38.703 39.000 -0.960 0.000 1.228 423 F HN 0.399 nan 8.300 nan 0.000 0.567 424 S N 0.146 115.483 115.700 -0.606 0.000 2.524 424 S HA 0.427 4.891 4.470 -0.009 0.000 0.216 424 S C 0.416 174.644 174.600 -0.620 0.000 0.987 424 S CA 0.416 58.364 58.200 -0.420 0.000 0.909 424 S CB -0.186 62.855 63.200 -0.265 0.000 0.781 424 S HN 1.255 nan 8.310 nan 0.000 0.521 425 G N 0.463 108.246 108.800 -1.696 0.000 2.357 425 G HA2 0.038 3.993 3.960 -0.009 0.000 0.643 425 G HA3 0.038 3.993 3.960 -0.009 0.000 0.643 425 G C -1.532 172.778 174.900 -0.983 0.000 1.358 425 G CA -1.220 42.952 45.100 -1.546 0.000 0.986 425 G HN 0.080 nan 8.290 nan 0.000 0.620 426 Y N 0.019 120.185 120.300 -0.224 0.000 2.402 426 Y HA 0.386 4.928 4.550 -0.013 0.000 0.333 426 Y C 1.485 177.333 175.900 -0.087 0.000 1.076 426 Y CA -0.434 57.682 58.100 0.028 0.000 1.299 426 Y CB 0.938 39.471 38.460 0.122 0.000 1.197 426 Y HN 0.419 nan 8.280 nan 0.000 0.517 427 V N 5.211 125.160 119.914 0.058 0.000 2.557 427 V HA -0.103 4.011 4.120 -0.009 0.000 0.301 427 V C 0.414 176.505 176.094 -0.005 0.000 1.026 427 V CA 0.460 62.745 62.300 -0.026 0.000 1.137 427 V CB 0.024 31.801 31.823 -0.078 0.000 0.917 427 V HN 0.958 nan 8.190 nan 0.000 0.484 428 D N 2.729 123.116 120.400 -0.023 0.000 2.946 428 D HA -0.221 4.414 4.640 -0.009 0.000 0.202 428 D C 0.508 176.806 176.300 -0.003 0.000 1.068 428 D CA 1.719 55.708 54.000 -0.018 0.000 1.011 428 D CB -1.213 39.575 40.800 -0.020 0.000 1.105 428 D HN 0.874 nan 8.370 nan 0.000 0.425 429 N N -0.040 118.672 118.700 0.022 0.000 2.703 429 N HA 0.125 4.859 4.740 -0.009 0.000 0.283 429 N C -1.966 173.575 175.510 0.052 0.000 1.851 429 N CA -1.141 51.934 53.050 0.041 0.000 0.826 429 N CB 1.075 39.596 38.487 0.057 0.000 1.239 429 N HN -0.122 nan 8.380 nan 0.000 0.495 430 P HA -0.094 nan 4.420 nan 0.000 0.220 430 P C 0.352 177.626 177.300 -0.043 0.000 1.148 430 P CA 1.056 64.117 63.100 -0.064 0.000 0.803 430 P CB 0.454 32.100 31.700 -0.090 0.000 0.782 431 D N -0.010 120.382 120.400 -0.014 0.000 2.117 431 D HA -0.131 4.503 4.640 -0.009 0.000 0.197 431 D C 2.075 178.388 176.300 0.022 0.000 0.987 431 D CA 1.135 55.130 54.000 -0.009 0.000 0.829 431 D CB -0.661 40.133 40.800 -0.010 0.000 0.961 431 D HN 0.090 nan 8.370 nan 0.000 0.460 432 K N 0.083 120.523 120.400 0.066 0.000 2.026 432 K HA -0.105 4.210 4.320 -0.009 0.000 0.208 432 K C 2.298 179.073 176.600 0.291 0.000 1.048 432 K CA 1.606 57.967 56.287 0.123 0.000 0.929 432 K CB -0.979 31.560 32.500 0.065 0.000 0.713 432 K HN 0.291 nan 8.250 nan 0.000 0.439 433 T N 0.469 115.235 114.554 0.352 0.000 2.652 433 T HA -0.136 4.208 4.350 -0.009 0.000 0.267 433 T C 2.035 176.801 174.700 0.110 0.000 1.039 433 T CA 1.691 63.946 62.100 0.259 0.000 1.153 433 T CB -0.757 67.999 68.868 -0.188 0.000 0.863 433 T HN 0.550 nan 8.240 nan 0.000 0.428 434 A N 1.529 124.330 122.820 -0.033 0.000 1.940 434 A HA 0.136 4.451 4.320 -0.009 0.000 0.219 434 A C 2.634 180.211 177.584 -0.011 0.000 1.176 434 A CA 1.822 53.825 52.037 -0.056 0.000 0.631 434 A CB -1.101 17.854 19.000 -0.074 0.000 0.814 434 A HN 0.536 nan 8.150 nan 0.000 0.446 435 A N -0.188 122.632 122.820 -0.001 0.000 2.070 435 A HA -0.137 4.177 4.320 -0.009 0.000 0.220 435 A C 1.544 179.082 177.584 -0.077 0.000 1.159 435 A CA 1.635 53.657 52.037 -0.026 0.000 0.656 435 A CB -0.476 18.512 19.000 -0.020 0.000 0.800 435 A HN 0.507 nan 8.150 nan 0.000 0.453 436 N N -0.491 118.135 118.700 -0.122 0.000 2.322 436 N HA 0.218 4.953 4.740 -0.009 0.000 0.194 436 N C -0.335 174.984 175.510 -0.318 0.000 1.126 436 N CA 0.228 53.039 53.050 -0.397 0.000 0.845 436 N CB 0.073 37.966 38.487 -0.989 0.000 0.976 436 N HN 0.477 nan 8.380 nan 0.000 0.475 437 I N 0.595 121.136 120.570 -0.049 0.000 2.336 437 I HA 0.286 4.451 4.170 -0.009 0.000 0.292 437 I C 0.335 176.484 176.117 0.054 0.000 0.991 437 I CA -0.677 60.678 61.300 0.091 0.000 1.227 437 I CB 1.443 39.552 38.000 0.181 0.000 1.366 437 I HN -0.226 nan 8.210 nan 0.000 0.466 438 R N 5.198 125.753 120.500 0.092 0.000 2.435 438 R HA 0.522 4.856 4.340 -0.009 0.000 0.308 438 R C 0.508 176.906 176.300 0.164 0.000 0.975 438 R CA 0.288 56.439 56.100 0.086 0.000 0.867 438 R CB 1.217 31.542 30.300 0.041 0.000 1.171 438 R HN 0.905 nan 8.270 nan 0.000 0.470 439 G N 3.877 112.752 108.800 0.125 0.000 2.602 439 G HA2 -0.370 3.584 3.960 -0.009 0.000 0.310 439 G HA3 -0.370 3.584 3.960 -0.009 0.000 0.310 439 G C 0.147 175.125 174.900 0.129 0.000 1.183 439 G CA 0.616 45.797 45.100 0.135 0.000 0.979 439 G HN 0.679 nan 8.290 nan 0.000 0.545 440 D N 0.977 121.455 120.400 0.131 0.000 2.342 440 D HA 0.406 5.041 4.640 -0.009 0.000 0.221 440 D C 0.041 176.162 176.300 -0.298 0.000 1.101 440 D CA 0.391 54.332 54.000 -0.099 0.000 0.837 440 D CB 0.053 40.704 40.800 -0.248 0.000 0.938 440 D HN 0.155 nan 8.370 nan 0.000 0.508 441 F N -0.008 120.003 119.950 0.101 0.000 2.540 441 F HA 0.274 4.795 4.527 -0.010 0.000 0.317 441 F C -0.095 175.812 175.800 0.179 0.000 1.104 441 F CA -1.443 56.626 58.000 0.115 0.000 0.913 441 F CB 1.790 40.828 39.000 0.062 0.000 1.170 441 F HN -0.111 nan 8.300 nan 0.000 0.450 442 W N 6.410 127.838 121.300 0.213 0.000 2.345 442 W HA 0.457 5.109 4.660 -0.013 0.000 0.308 442 W C -1.494 175.117 176.519 0.154 0.000 1.273 442 W CA -0.688 56.766 57.345 0.183 0.000 1.243 442 W CB 0.698 30.239 29.460 0.136 0.000 1.260 442 W HN 0.394 nan 8.180 nan 0.000 0.509 443 L N 7.595 128.468 121.223 -0.582 0.000 2.313 443 L HA 0.012 4.346 4.340 -0.009 0.000 0.282 443 L C 1.236 177.726 176.870 -0.635 0.000 1.092 443 L CA -0.491 54.066 54.840 -0.470 0.000 0.831 443 L CB 0.986 42.828 42.059 -0.362 0.000 1.159 443 L HN 0.502 nan 8.230 nan 0.000 0.442 444 L N 3.066 124.171 121.223 -0.197 0.000 2.291 444 L HA 0.025 4.359 4.340 -0.009 0.000 0.214 444 L C 1.752 178.613 176.870 -0.015 0.000 1.120 444 L CA 1.354 56.191 54.840 -0.005 0.000 0.799 444 L CB -0.381 41.778 42.059 0.166 0.000 0.925 444 L HN 1.025 nan 8.230 nan 0.000 0.446 445 G N -1.301 107.458 108.800 -0.069 0.000 2.179 445 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.260 445 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.260 445 G C -0.072 174.830 174.900 0.004 0.000 0.977 445 G CA 0.153 45.224 45.100 -0.049 0.000 0.641 445 G HN 0.335 nan 8.290 nan 0.000 0.533 446 D N 0.443 120.876 120.400 0.056 0.000 2.185 446 D HA 0.495 5.129 4.640 -0.009 0.000 0.247 446 D C 0.609 176.868 176.300 -0.069 0.000 1.027 446 D CA -0.536 53.494 54.000 0.049 0.000 0.861 446 D CB 0.977 41.962 40.800 0.308 0.000 1.202 446 D HN 0.093 nan 8.370 nan 0.000 0.453 447 R N 0.616 120.996 120.500 -0.200 0.000 2.490 447 R HA 0.708 5.043 4.340 -0.009 0.000 0.278 447 R C 0.477 176.639 176.300 -0.230 0.000 1.069 447 R CA -0.584 55.397 56.100 -0.198 0.000 1.080 447 R CB 1.106 31.277 30.300 -0.215 0.000 1.030 447 R HN 0.587 nan 8.270 nan 0.000 0.491 448 G N 0.813 109.548 108.800 -0.108 0.000 2.660 448 G HA2 0.625 4.580 3.960 -0.009 0.000 0.290 448 G HA3 0.625 4.580 3.960 -0.009 0.000 0.290 448 G C -1.200 173.697 174.900 -0.005 0.000 1.432 448 G CA -0.683 44.394 45.100 -0.039 0.000 0.807 448 G HN 0.378 nan 8.290 nan 0.000 0.485 449 I N 0.147 120.722 120.570 0.008 0.000 2.545 449 I HA 0.456 4.620 4.170 -0.009 0.000 0.292 449 I C -0.251 175.844 176.117 -0.037 0.000 1.040 449 I CA -0.834 60.459 61.300 -0.011 0.000 1.068 449 I CB 2.623 40.614 38.000 -0.014 0.000 1.251 449 I HN 0.344 nan 8.210 nan 0.000 0.424 450 K N 4.555 124.857 120.400 -0.162 0.000 2.206 450 K HA 0.287 4.601 4.320 -0.009 0.000 0.264 450 K C -0.815 175.699 176.600 -0.144 0.000 0.967 450 K CA -0.658 55.411 56.287 -0.364 0.000 0.844 450 K CB 1.161 33.263 32.500 -0.664 0.000 1.099 450 K HN 0.644 nan 8.250 nan 0.000 0.441 451 D N 2.322 122.671 120.400 -0.084 0.000 2.478 451 D HA -0.072 4.562 4.640 -0.009 0.000 0.269 451 D C 0.880 177.122 176.300 -0.097 0.000 1.232 451 D CA -0.156 53.797 54.000 -0.078 0.000 1.059 451 D CB 0.574 41.270 40.800 -0.174 0.000 1.104 451 D HN 0.722 nan 8.370 nan 0.000 0.566 452 E N -0.653 119.491 120.200 -0.093 0.000 2.209 452 E HA -0.234 4.110 4.350 -0.009 0.000 0.196 452 E C 0.270 176.843 176.600 -0.046 0.000 0.993 452 E CA 1.207 57.567 56.400 -0.067 0.000 0.819 452 E CB -0.275 29.385 29.700 -0.066 0.000 0.745 452 E HN 0.372 nan 8.360 nan 0.000 0.477 453 D N 0.000 120.373 120.400 -0.045 0.000 2.339 453 D HA 0.095 4.729 4.640 -0.009 0.000 0.217 453 D C 0.989 177.374 176.300 0.142 0.000 1.050 453 D CA 0.800 54.830 54.000 0.051 0.000 0.856 453 D CB 0.865 41.691 40.800 0.043 0.000 0.922 453 D HN 0.445 nan 8.370 nan 0.000 0.518 454 G N 0.845 109.672 108.800 0.046 0.000 2.143 454 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.249 454 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.249 454 G C -0.000 174.878 174.900 -0.037 0.000 0.981 454 G CA -0.339 44.740 45.100 -0.035 0.000 0.665 454 G HN 0.384 nan 8.290 nan 0.000 0.528 455 Y N -0.460 119.741 120.300 -0.165 0.000 2.377 455 Y HA 0.523 5.068 4.550 -0.009 0.000 0.330 455 Y C 0.952 176.845 175.900 -0.011 0.000 1.108 455 Y CA -0.826 57.257 58.100 -0.029 0.000 1.308 455 Y CB 0.462 38.843 38.460 -0.131 0.000 1.216 455 Y HN 0.099 nan 8.280 nan 0.000 0.518 456 F N 2.255 122.376 119.950 0.284 0.000 2.396 456 F HA 0.229 4.751 4.527 -0.009 0.000 0.343 456 F C 0.271 176.209 175.800 0.230 0.000 1.104 456 F CA -0.499 57.621 58.000 0.199 0.000 1.161 456 F CB 0.950 39.957 39.000 0.011 0.000 1.146 456 F HN 0.381 nan 8.300 nan 0.000 0.522 457 Q N 4.291 124.211 119.800 0.200 0.000 2.333 457 Q HA 0.286 4.621 4.340 -0.009 0.000 0.265 457 Q C -1.152 174.844 176.000 -0.006 0.000 0.989 457 Q CA -0.920 54.814 55.803 -0.114 0.000 0.842 457 Q CB 1.068 29.501 28.738 -0.509 0.000 1.262 457 Q HN 0.638 nan 8.270 nan 0.000 0.451 458 F N 4.847 124.708 119.950 -0.149 0.000 2.538 458 F HA 0.078 4.599 4.527 -0.010 0.000 0.371 458 F C 0.214 175.953 175.800 -0.101 0.000 1.087 458 F CA 0.456 58.370 58.000 -0.144 0.000 1.250 458 F CB 0.660 39.581 39.000 -0.130 0.000 1.110 458 F HN 0.645 nan 8.300 nan 0.000 0.570 459 M N 5.566 124.755 119.600 -0.685 0.000 2.596 459 M HA 0.305 4.779 4.480 -0.009 0.000 0.364 459 M C 0.275 176.184 176.300 -0.652 0.000 1.158 459 M CA 0.354 55.358 55.300 -0.494 0.000 0.940 459 M CB -0.440 31.997 32.600 -0.271 0.000 1.388 459 M HN 0.796 nan 8.290 nan 0.000 0.522 460 G N 1.614 109.597 108.800 -1.361 0.000 2.619 460 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.686 460 G HA3 -0.127 3.828 3.960 -0.009 0.000 0.686 460 G C -0.847 173.747 174.900 -0.511 0.000 1.256 460 G CA -1.145 43.507 45.100 -0.747 0.000 0.826 460 G HN 0.404 nan 8.290 nan 0.000 0.619 461 R N 0.733 121.186 120.500 -0.079 0.000 2.489 461 R HA 0.438 4.772 4.340 -0.009 0.000 0.287 461 R C 1.864 178.123 176.300 -0.069 0.000 1.053 461 R CA 0.410 56.508 56.100 -0.004 0.000 1.036 461 R CB 0.775 31.116 30.300 0.069 0.000 0.966 461 R HN 1.084 nan 8.270 nan 0.000 0.432 462 A N 3.392 126.167 122.820 -0.075 0.000 1.917 462 A HA -0.234 4.080 4.320 -0.009 0.000 0.219 462 A C 1.278 178.819 177.584 -0.072 0.000 1.182 462 A CA 1.775 53.762 52.037 -0.084 0.000 0.633 462 A CB -0.241 18.710 19.000 -0.082 0.000 0.819 462 A HN 0.717 nan 8.150 nan 0.000 0.448 463 D N -0.129 120.233 120.400 -0.063 0.000 2.310 463 D HA -0.054 4.580 4.640 -0.009 0.000 0.212 463 D C 0.696 176.965 176.300 -0.053 0.000 0.965 463 D CA 0.982 54.941 54.000 -0.069 0.000 0.879 463 D CB -0.209 40.549 40.800 -0.070 0.000 0.921 463 D HN 0.419 nan 8.370 nan 0.000 0.510 464 D N -0.374 120.005 120.400 -0.035 0.000 2.354 464 D HA 0.021 4.655 4.640 -0.009 0.000 0.209 464 D C 0.634 176.928 176.300 -0.010 0.000 1.015 464 D CA -0.082 53.910 54.000 -0.013 0.000 0.867 464 D CB 0.618 41.419 40.800 0.003 0.000 0.933 464 D HN 0.147 nan 8.370 nan 0.000 0.520 465 I N 1.726 122.279 120.570 -0.029 0.000 2.529 465 I HA 0.115 4.279 4.170 -0.009 0.000 0.284 465 I C 0.744 176.864 176.117 0.004 0.000 1.082 465 I CA -0.426 60.863 61.300 -0.018 0.000 1.406 465 I CB 0.316 38.294 38.000 -0.037 0.000 1.405 465 I HN -0.211 nan 8.210 nan 0.000 0.548 466 I N 6.440 127.029 120.570 0.031 0.000 2.359 466 I HA 0.239 4.404 4.170 -0.009 0.000 0.294 466 I C 0.212 176.372 176.117 0.072 0.000 0.987 466 I CA -0.403 60.932 61.300 0.058 0.000 1.225 466 I CB 0.811 38.849 38.000 0.064 0.000 1.366 466 I HN 0.430 nan 8.210 nan 0.000 0.466 467 N N 4.721 123.465 118.700 0.075 0.000 2.546 467 N HA 0.243 4.978 4.740 -0.009 0.000 0.238 467 N C -1.089 174.481 175.510 0.100 0.000 0.984 467 N CA -0.145 52.952 53.050 0.078 0.000 0.935 467 N CB 1.868 40.380 38.487 0.043 0.000 1.122 467 N HN 0.441 nan 8.380 nan 0.000 0.510 468 S N 0.508 116.285 115.700 0.128 0.000 2.561 468 S HA 0.274 4.738 4.470 -0.009 0.000 0.303 468 S C 0.082 174.787 174.600 0.174 0.000 1.110 468 S CA -0.338 57.937 58.200 0.124 0.000 1.034 468 S CB 0.403 63.660 63.200 0.095 0.000 1.010 468 S HN 0.509 nan 8.310 nan 0.000 0.482 469 S N 2.974 118.747 115.700 0.123 0.000 3.549 469 S HA -0.191 4.273 4.470 -0.009 0.000 0.366 469 S C 1.103 175.753 174.600 0.084 0.000 1.012 469 S CA 1.112 59.388 58.200 0.127 0.000 1.141 469 S CB -1.814 61.496 63.200 0.183 0.000 0.910 469 S HN 2.040 nan 8.310 nan 0.000 0.471 470 G N -1.247 107.555 108.800 0.002 0.000 2.166 470 G HA2 -0.351 3.604 3.960 -0.009 0.000 0.260 470 G HA3 -0.351 3.604 3.960 -0.009 0.000 0.260 470 G C -0.152 174.591 174.900 -0.262 0.000 0.986 470 G CA 0.779 45.799 45.100 -0.133 0.000 0.683 470 G HN 0.717 nan 8.290 nan 0.000 0.527 471 Y N -0.498 119.759 120.300 -0.072 0.000 2.457 471 Y HA 0.692 5.237 4.550 -0.010 0.000 0.333 471 Y C 1.093 177.001 175.900 0.013 0.000 1.119 471 Y CA -0.917 57.127 58.100 -0.094 0.000 1.143 471 Y CB 1.212 39.591 38.460 -0.135 0.000 1.230 471 Y HN 0.047 nan 8.280 nan 0.000 0.469 472 R N 2.738 123.362 120.500 0.207 0.000 2.295 472 R HA 0.580 4.914 4.340 -0.009 0.000 0.324 472 R C -1.649 174.776 176.300 0.210 0.000 0.968 472 R CA -0.605 55.584 56.100 0.148 0.000 0.837 472 R CB 0.866 31.206 30.300 0.067 0.000 1.133 472 R HN 0.532 nan 8.270 nan 0.000 0.450 473 I N 1.617 122.274 120.570 0.145 0.000 2.418 473 I HA 0.299 4.464 4.170 -0.009 0.000 0.287 473 I C 0.589 176.728 176.117 0.037 0.000 1.008 473 I CA -0.405 60.955 61.300 0.100 0.000 1.104 473 I CB 2.193 40.235 38.000 0.069 0.000 1.264 473 I HN 0.582 nan 8.210 nan 0.000 0.438 474 G N 6.432 115.239 108.800 0.013 0.000 2.372 474 G HA2 0.421 4.376 3.960 -0.009 0.000 0.283 474 G HA3 0.421 4.376 3.960 -0.009 0.000 0.283 474 G C -1.567 173.329 174.900 -0.007 0.000 1.177 474 G CA -1.007 44.086 45.100 -0.011 0.000 0.842 474 G HN 0.453 nan 8.290 nan 0.000 0.503 475 P HA -0.080 nan 4.420 nan 0.000 0.219 475 P C 1.896 179.205 177.300 0.014 0.000 1.150 475 P CA 0.765 63.872 63.100 0.012 0.000 0.814 475 P CB 0.392 32.108 31.700 0.027 0.000 0.787 476 S N 0.214 115.926 115.700 0.020 0.000 2.374 476 S HA -0.203 4.262 4.470 -0.009 0.000 0.227 476 S C 2.044 176.652 174.600 0.014 0.000 1.037 476 S CA 1.468 59.685 58.200 0.028 0.000 1.024 476 S CB -0.736 62.491 63.200 0.046 0.000 0.861 476 S HN 0.360 nan 8.310 nan 0.000 0.456 477 E N 0.446 120.644 120.200 -0.003 0.000 2.047 477 E HA -0.129 4.216 4.350 -0.009 0.000 0.191 477 E C 2.010 178.597 176.600 -0.022 0.000 0.987 477 E CA 1.326 57.715 56.400 -0.017 0.000 0.799 477 E CB -0.015 29.662 29.700 -0.038 0.000 0.752 477 E HN 0.329 nan 8.360 nan 0.000 0.449 478 V N 1.367 121.265 119.914 -0.027 0.000 2.295 478 V HA -0.261 3.854 4.120 -0.009 0.000 0.246 478 V C 2.115 178.214 176.094 0.007 0.000 1.049 478 V CA 2.199 64.485 62.300 -0.024 0.000 1.024 478 V CB -0.680 31.123 31.823 -0.033 0.000 0.648 478 V HN 0.276 nan 8.190 nan 0.000 0.447 479 E N 0.570 120.780 120.200 0.017 0.000 2.097 479 E HA -0.252 4.093 4.350 -0.009 0.000 0.196 479 E C 2.141 178.764 176.600 0.039 0.000 1.000 479 E CA 1.659 58.078 56.400 0.032 0.000 0.804 479 E CB -0.259 29.461 29.700 0.034 0.000 0.740 479 E HN 0.594 nan 8.360 nan 0.000 0.454 480 N N 0.541 119.260 118.700 0.032 0.000 2.106 480 N HA -0.104 4.630 4.740 -0.009 0.000 0.188 480 N C 1.741 177.286 175.510 0.059 0.000 1.029 480 N CA 1.263 54.336 53.050 0.038 0.000 0.848 480 N CB -0.557 37.945 38.487 0.026 0.000 1.007 480 N HN 0.145 nan 8.380 nan 0.000 0.423 481 A N 1.439 124.285 122.820 0.043 0.000 1.927 481 A HA -0.141 4.173 4.320 -0.009 0.000 0.220 481 A C 2.386 180.100 177.584 0.217 0.000 1.185 481 A CA 1.251 53.323 52.037 0.058 0.000 0.639 481 A CB -0.928 18.045 19.000 -0.045 0.000 0.820 481 A HN 0.244 nan 8.150 nan 0.000 0.451 482 L N -1.271 120.040 121.223 0.147 0.000 2.056 482 L HA -0.175 4.159 4.340 -0.009 0.000 0.207 482 L C 2.729 179.667 176.870 0.113 0.000 1.078 482 L CA 1.049 55.979 54.840 0.151 0.000 0.749 482 L CB -0.383 41.720 42.059 0.074 0.000 0.901 482 L HN 0.336 nan 8.230 nan 0.000 0.433 483 M N -0.593 119.059 119.600 0.087 0.000 2.358 483 M HA -0.192 4.282 4.480 -0.009 0.000 0.264 483 M C 1.983 178.317 176.300 0.057 0.000 1.064 483 M CA 1.476 56.810 55.300 0.057 0.000 1.093 483 M CB -0.926 31.703 32.600 0.047 0.000 1.401 483 M HN 0.311 nan 8.290 nan 0.000 0.440 484 E N -1.044 119.222 120.200 0.111 0.000 2.204 484 E HA -0.132 4.212 4.350 -0.009 0.000 0.195 484 E C 0.907 177.484 176.600 -0.038 0.000 0.990 484 E CA 0.339 56.792 56.400 0.089 0.000 0.821 484 E CB -0.118 29.709 29.700 0.212 0.000 0.750 484 E HN 0.439 nan 8.360 nan 0.000 0.477 485 H N 1.188 120.110 119.070 -0.246 0.000 2.683 485 H HA 0.018 4.569 4.556 -0.009 0.000 0.339 485 H C -1.598 173.567 175.328 -0.272 0.000 1.081 485 H CA -1.781 54.017 56.048 -0.418 0.000 1.432 485 H CB 1.340 30.737 29.762 -0.608 0.000 1.462 485 H HN -0.081 nan 8.280 nan 0.000 0.557 486 P HA -0.080 nan 4.420 nan 0.000 0.223 486 P C 0.987 178.171 177.300 -0.193 0.000 1.151 486 P CA 1.067 64.071 63.100 -0.160 0.000 0.787 486 P CB 0.105 31.750 31.700 -0.091 0.000 0.788 487 A N -0.057 122.490 122.820 -0.455 0.000 2.015 487 A HA 0.020 4.335 4.320 -0.009 0.000 0.219 487 A C 1.248 178.606 177.584 -0.377 0.000 1.163 487 A CA 0.751 52.183 52.037 -1.008 0.000 0.646 487 A CB -0.876 17.182 19.000 -1.570 0.000 0.806 487 A HN 0.105 nan 8.150 nan 0.000 0.448 488 V N 0.754 120.560 119.914 -0.180 0.000 2.385 488 V HA 0.151 4.266 4.120 -0.009 0.000 0.269 488 V C 1.228 177.306 176.094 -0.028 0.000 1.043 488 V CA -0.148 62.107 62.300 -0.075 0.000 0.906 488 V CB 1.195 32.998 31.823 -0.034 0.000 0.995 488 V HN 0.178 nan 8.190 nan 0.000 0.467 489 V N 3.630 123.540 119.914 -0.006 0.000 2.599 489 V HA 0.161 4.276 4.120 -0.009 0.000 0.245 489 V C 0.799 176.905 176.094 0.021 0.000 1.046 489 V CA 1.239 63.545 62.300 0.011 0.000 1.065 489 V CB -0.071 31.763 31.823 0.019 0.000 0.703 489 V HN 0.914 nan 8.190 nan 0.000 0.464 490 E N -1.443 118.775 120.200 0.031 0.000 2.390 490 E HA 0.524 4.868 4.350 -0.009 0.000 0.280 490 E C -1.176 175.457 176.600 0.055 0.000 0.992 490 E CA -0.193 56.230 56.400 0.037 0.000 0.790 490 E CB 2.702 32.422 29.700 0.034 0.000 1.248 490 E HN 0.117 nan 8.360 nan 0.000 0.447 491 T N -0.024 114.563 114.554 0.056 0.000 2.932 491 T HA 0.683 5.027 4.350 -0.009 0.000 0.318 491 T C -1.991 172.754 174.700 0.075 0.000 1.265 491 T CA -0.330 61.817 62.100 0.078 0.000 1.036 491 T CB 1.465 70.372 68.868 0.065 0.000 1.209 491 T HN 0.518 nan 8.240 nan 0.000 0.484 492 A N 2.930 125.820 122.820 0.117 0.000 2.371 492 A HA 0.807 5.121 4.320 -0.009 0.000 0.311 492 A C -1.047 176.637 177.584 0.167 0.000 1.068 492 A CA -0.554 51.547 52.037 0.107 0.000 0.744 492 A CB 1.622 20.656 19.000 0.058 0.000 1.239 492 A HN 0.749 nan 8.150 nan 0.000 0.435 493 V N 3.629 123.609 119.914 0.110 0.000 2.417 493 V HA 0.631 4.745 4.120 -0.009 0.000 0.291 493 V C -0.207 175.950 176.094 0.105 0.000 1.024 493 V CA -0.156 62.201 62.300 0.095 0.000 0.861 493 V CB 0.858 32.705 31.823 0.039 0.000 0.985 493 V HN 0.891 nan 8.190 nan 0.000 0.436 494 I N 2.006 122.658 120.570 0.137 0.000 3.095 494 I HA 0.819 4.984 4.170 -0.009 0.000 0.310 494 I C 0.133 176.340 176.117 0.150 0.000 1.196 494 I CA -0.683 60.709 61.300 0.154 0.000 0.985 494 I CB 2.475 40.607 38.000 0.220 0.000 1.250 494 I HN 0.552 nan 8.210 nan 0.000 0.446 495 S N 2.264 118.086 115.700 0.204 0.000 2.585 495 S HA 0.596 5.060 4.470 -0.009 0.000 0.273 495 S C -0.042 174.755 174.600 0.328 0.000 1.339 495 S CA -0.376 57.987 58.200 0.272 0.000 1.028 495 S CB 1.184 64.604 63.200 0.368 0.000 0.906 495 S HN 0.882 nan 8.310 nan 0.000 0.528 496 S N 1.888 117.646 115.700 0.097 0.000 2.541 496 S HA 0.648 5.112 4.470 -0.009 0.000 0.280 496 S C -3.063 171.190 174.600 -0.579 0.000 1.112 496 S CA -1.777 56.251 58.200 -0.287 0.000 0.925 496 S CB 1.466 64.526 63.200 -0.233 0.000 1.067 496 S HN 0.683 nan 8.310 nan 0.000 0.479 497 P HA 0.353 nan 4.420 nan 0.000 0.271 497 P C -0.988 176.039 177.300 -0.455 0.000 1.216 497 P CA 0.202 62.631 63.100 -1.118 0.000 0.771 497 P CB 0.699 31.660 31.700 -1.233 0.000 0.864 502 G N 2.039 110.877 108.800 0.063 0.000 5.059 502 G HA2 -0.431 3.523 3.960 -0.009 0.000 0.336 502 G HA3 -0.431 3.523 3.960 -0.009 0.000 0.336 502 G C 0.098 175.095 174.900 0.161 0.000 1.364 502 G CA 1.077 46.251 45.100 0.122 0.000 1.020 502 G HN 0.525 nan 8.290 nan 0.000 0.807 503 E N -1.329 118.960 120.200 0.148 0.000 2.456 503 E HA 0.747 5.091 4.350 -0.009 0.000 0.276 503 E C -1.499 175.130 176.600 0.048 0.000 0.981 503 E CA -0.876 55.602 56.400 0.130 0.000 0.814 503 E CB 2.192 32.110 29.700 0.363 0.000 1.382 503 E HN 0.765 nan 8.360 nan 0.000 0.459 504 V N 0.683 120.596 119.914 -0.002 0.000 2.962 504 V HA 0.267 4.381 4.120 -0.009 0.000 0.313 504 V C -0.559 175.500 176.094 -0.059 0.000 1.099 504 V CA -0.943 61.321 62.300 -0.060 0.000 0.971 504 V CB 2.248 33.998 31.823 -0.122 0.000 1.028 504 V HN 0.611 nan 8.190 nan 0.000 0.430 505 V N 3.610 123.457 119.914 -0.111 0.000 2.470 505 V HA 0.277 4.391 4.120 -0.009 0.000 0.276 505 V C 0.107 176.107 176.094 -0.158 0.000 1.040 505 V CA -0.017 62.215 62.300 -0.113 0.000 1.008 505 V CB 0.822 32.552 31.823 -0.155 0.000 0.990 505 V HN 0.806 nan 8.190 nan 0.000 0.477 506 K N 4.252 124.584 120.400 -0.112 0.000 2.270 506 K HA 0.771 5.086 4.320 -0.009 0.000 0.255 506 K C -0.571 175.944 176.600 -0.142 0.000 0.936 506 K CA -0.551 55.628 56.287 -0.179 0.000 0.809 506 K CB 1.732 34.103 32.500 -0.216 0.000 1.131 506 K HN 0.740 nan 8.250 nan 0.000 0.427 507 A N 4.408 127.102 122.820 -0.211 0.000 2.288 507 A HA 0.535 4.849 4.320 -0.009 0.000 0.320 507 A C -1.189 176.211 177.584 -0.306 0.000 1.217 507 A CA -0.644 51.306 52.037 -0.145 0.000 0.840 507 A CB 0.055 18.998 19.000 -0.095 0.000 1.179 507 A HN 0.652 nan 8.150 nan 0.000 0.504 508 F N 2.167 122.077 119.950 -0.067 0.000 2.424 508 F HA 0.457 4.979 4.527 -0.009 0.000 0.356 508 F C 0.234 176.024 175.800 -0.016 0.000 1.110 508 F CA 0.030 57.999 58.000 -0.051 0.000 1.161 508 F CB 1.593 40.578 39.000 -0.024 0.000 1.115 508 F HN 0.239 nan 8.300 nan 0.000 0.507 509 V N 4.752 124.756 119.914 0.150 0.000 2.483 509 V HA 0.330 4.444 4.120 -0.009 0.000 0.297 509 V C -0.544 175.687 176.094 0.228 0.000 1.027 509 V CA -0.931 61.476 62.300 0.178 0.000 0.855 509 V CB 1.900 33.850 31.823 0.211 0.000 0.995 509 V HN 0.417 nan 8.190 nan 0.000 0.424 510 V N 6.524 126.525 119.914 0.145 0.000 2.385 510 V HA 0.343 4.458 4.120 -0.009 0.000 0.269 510 V C 0.232 176.365 176.094 0.064 0.000 1.043 510 V CA -0.280 62.084 62.300 0.108 0.000 0.906 510 V CB 1.106 32.972 31.823 0.072 0.000 0.995 510 V HN 0.611 nan 8.190 nan 0.000 0.467 511 L N 4.174 125.419 121.223 0.036 0.000 2.417 511 L HA 0.514 4.849 4.340 -0.009 0.000 0.268 511 L C 1.022 177.893 176.870 0.001 0.000 1.158 511 L CA -0.234 54.580 54.840 -0.043 0.000 0.819 511 L CB 0.888 42.861 42.059 -0.144 0.000 1.112 511 L HN 0.740 nan 8.230 nan 0.000 0.458 512 A N 2.376 125.205 122.820 0.014 0.000 2.540 512 A HA 0.093 4.408 4.320 -0.009 0.000 0.239 512 A C 1.367 179.015 177.584 0.106 0.000 1.061 512 A CA 0.021 52.108 52.037 0.084 0.000 0.758 512 A CB 0.292 19.387 19.000 0.158 0.000 0.991 512 A HN 0.896 nan 8.150 nan 0.000 0.502 513 S N 0.998 116.739 115.700 0.068 0.000 2.380 513 S HA -0.318 4.146 4.470 -0.009 0.000 0.229 513 S C 2.050 176.671 174.600 0.035 0.000 1.043 513 S CA 2.193 60.418 58.200 0.042 0.000 1.038 513 S CB -0.446 62.772 63.200 0.029 0.000 0.872 513 S HN 0.943 nan 8.310 nan 0.000 0.456 514 Q N -0.141 119.679 119.800 0.033 0.000 2.364 514 Q HA 0.004 4.339 4.340 -0.009 0.000 0.207 514 Q C 1.290 177.182 176.000 -0.179 0.000 0.970 514 Q CA 1.326 57.089 55.803 -0.066 0.000 0.888 514 Q CB -0.512 28.158 28.738 -0.113 0.000 0.951 514 Q HN 0.543 nan 8.270 nan 0.000 0.469 515 F N 0.361 120.225 119.950 -0.144 0.000 2.776 515 F HA 0.229 4.751 4.527 -0.009 0.000 0.300 515 F C 1.448 177.132 175.800 -0.193 0.000 1.116 515 F CA 0.027 57.819 58.000 -0.347 0.000 1.375 515 F CB 0.260 38.976 39.000 -0.473 0.000 1.109 515 F HN -0.007 nan 8.300 nan 0.000 0.585 516 L N -0.365 120.874 121.223 0.027 0.000 2.191 516 L HA -0.209 4.126 4.340 -0.009 0.000 0.212 516 L C 2.396 179.282 176.870 0.026 0.000 1.103 516 L CA 1.473 56.308 54.840 -0.009 0.000 0.769 516 L CB -0.713 41.345 42.059 -0.001 0.000 0.908 516 L HN 0.186 nan 8.230 nan 0.000 0.438 517 S N -2.872 112.872 115.700 0.073 0.000 2.527 517 S HA -0.015 4.449 4.470 -0.009 0.000 0.222 517 S C 0.824 175.467 174.600 0.072 0.000 0.985 517 S CA -0.229 58.004 58.200 0.054 0.000 0.921 517 S CB -0.480 62.729 63.200 0.015 0.000 0.772 517 S HN 0.392 nan 8.310 nan 0.000 0.529 518 H N 2.049 121.085 119.070 -0.058 0.000 2.690 518 H HA 0.151 4.702 4.556 -0.009 0.000 0.365 518 H C -0.338 174.981 175.328 -0.015 0.000 1.142 518 H CA -0.120 55.912 56.048 -0.028 0.000 1.417 518 H CB 0.435 30.215 29.762 0.031 0.000 1.446 518 H HN 0.299 nan 8.280 nan 0.000 0.599 519 D N 3.041 123.499 120.400 0.096 0.000 2.434 519 D HA -0.006 4.629 4.640 -0.009 0.000 0.252 519 D C -1.742 174.631 176.300 0.121 0.000 1.185 519 D CA -1.403 52.645 54.000 0.080 0.000 0.886 519 D CB 1.086 41.918 40.800 0.053 0.000 1.148 519 D HN 0.208 nan 8.370 nan 0.000 0.483 520 P HA -0.097 nan 4.420 nan 0.000 0.217 520 P C 1.050 178.516 177.300 0.277 0.000 1.151 520 P CA 0.817 64.073 63.100 0.260 0.000 0.828 520 P CB 0.102 31.997 31.700 0.325 0.000 0.788 521 E N 0.325 120.619 120.200 0.157 0.000 2.097 521 E HA -0.290 4.054 4.350 -0.009 0.000 0.196 521 E C 2.199 178.861 176.600 0.103 0.000 1.000 521 E CA 1.302 57.764 56.400 0.104 0.000 0.804 521 E CB -0.417 29.321 29.700 0.063 0.000 0.740 521 E HN 0.174 nan 8.360 nan 0.000 0.454 522 Q N -0.126 119.739 119.800 0.108 0.000 2.083 522 Q HA -0.148 4.186 4.340 -0.009 0.000 0.198 522 Q C 2.323 178.400 176.000 0.128 0.000 0.969 522 Q CA 1.100 56.963 55.803 0.101 0.000 0.838 522 Q CB -0.080 28.713 28.738 0.091 0.000 0.900 522 Q HN 0.405 nan 8.270 nan 0.000 0.436 523 L N 0.898 122.223 121.223 0.170 0.000 2.083 523 L HA -0.129 4.206 4.340 -0.009 0.000 0.209 523 L C 2.131 179.107 176.870 0.176 0.000 1.083 523 L CA 2.057 56.995 54.840 0.163 0.000 0.752 523 L CB -0.902 41.223 42.059 0.109 0.000 0.899 523 L HN 0.195 nan 8.230 nan 0.000 0.433 524 T N -0.279 114.421 114.554 0.243 0.000 2.652 524 T HA -0.238 4.107 4.350 -0.009 0.000 0.267 524 T C 1.877 176.610 174.700 0.055 0.000 1.039 524 T CA 1.890 64.061 62.100 0.119 0.000 1.153 524 T CB -0.183 68.701 68.868 0.026 0.000 0.863 524 T HN 0.353 nan 8.240 nan 0.000 0.428 525 K N 0.896 121.330 120.400 0.056 0.000 2.044 525 K HA -0.164 4.151 4.320 -0.009 0.000 0.210 525 K C 2.437 179.053 176.600 0.027 0.000 1.049 525 K CA 1.604 57.911 56.287 0.032 0.000 0.927 525 K CB -0.202 32.317 32.500 0.032 0.000 0.713 525 K HN 0.498 nan 8.250 nan 0.000 0.443 526 E N 0.773 120.998 120.200 0.042 0.000 2.110 526 E HA -0.164 4.181 4.350 -0.009 0.000 0.193 526 E C 2.078 178.675 176.600 -0.006 0.000 0.988 526 E CA 0.954 57.380 56.400 0.043 0.000 0.804 526 E CB -0.074 29.670 29.700 0.073 0.000 0.745 526 E HN 0.241 nan 8.360 nan 0.000 0.458 527 L N 0.592 121.767 121.223 -0.080 0.000 2.072 527 L HA -0.183 4.152 4.340 -0.009 0.000 0.205 527 L C 2.527 179.422 176.870 0.042 0.000 1.079 527 L CA 1.061 55.836 54.840 -0.107 0.000 0.752 527 L CB -0.310 41.670 42.059 -0.132 0.000 0.906 527 L HN 0.122 nan 8.230 nan 0.000 0.436 528 Q N -0.230 119.595 119.800 0.041 0.000 2.050 528 Q HA -0.269 4.065 4.340 -0.009 0.000 0.202 528 Q C 2.615 178.598 176.000 -0.028 0.000 0.980 528 Q CA 2.207 58.056 55.803 0.076 0.000 0.840 528 Q CB -0.348 28.449 28.738 0.098 0.000 0.898 528 Q HN 0.649 nan 8.270 nan 0.000 0.424 529 Q N 0.611 120.388 119.800 -0.037 0.000 2.124 529 Q HA -0.256 4.079 4.340 -0.009 0.000 0.202 529 Q C 1.612 177.619 176.000 0.011 0.000 0.977 529 Q CA 2.144 57.917 55.803 -0.049 0.000 0.850 529 Q CB -1.140 27.589 28.738 -0.016 0.000 0.901 529 Q HN 0.691 nan 8.270 nan 0.000 0.429 530 H N -0.237 118.829 119.070 -0.008 0.000 2.321 530 H HA -0.052 4.498 4.556 -0.010 0.000 0.300 530 H C 1.963 177.297 175.328 0.010 0.000 1.087 530 H CA 2.067 58.135 56.048 0.033 0.000 1.319 530 H CB -0.181 29.644 29.762 0.106 0.000 1.379 530 H HN 0.268 nan 8.280 nan 0.000 0.501 531 V N 1.226 121.047 119.914 -0.154 0.000 2.261 531 V HA -0.251 3.863 4.120 -0.009 0.000 0.246 531 V C 2.331 178.323 176.094 -0.171 0.000 1.047 531 V CA 2.257 64.436 62.300 -0.202 0.000 1.015 531 V CB -0.553 31.256 31.823 -0.022 0.000 0.642 531 V HN 0.427 nan 8.190 nan 0.000 0.446 532 K N 0.750 121.081 120.400 -0.114 0.000 2.304 532 K HA -0.219 4.095 4.320 -0.009 0.000 0.204 532 K C 2.153 178.675 176.600 -0.131 0.000 1.044 532 K CA 1.829 58.034 56.287 -0.136 0.000 0.932 532 K CB -0.277 32.095 32.500 -0.213 0.000 0.735 532 K HN 0.687 nan 8.250 nan 0.000 0.468 533 S N -0.661 114.954 115.700 -0.143 0.000 2.517 533 S HA -0.011 4.454 4.470 -0.009 0.000 0.214 533 S C 1.754 176.273 174.600 -0.135 0.000 0.991 533 S CA 0.303 58.433 58.200 -0.116 0.000 0.906 533 S CB 0.270 63.423 63.200 -0.079 0.000 0.789 533 S HN 0.153 nan 8.310 nan 0.000 0.513 534 V N -0.293 119.499 119.914 -0.202 0.000 3.431 534 V HA 0.375 4.489 4.120 -0.009 0.000 0.253 534 V C 0.769 176.786 176.094 -0.129 0.000 1.184 534 V CA 0.724 62.922 62.300 -0.170 0.000 1.104 534 V CB -0.542 31.138 31.823 -0.238 0.000 0.799 534 V HN 0.672 nan 8.190 nan 0.000 0.462 535 T N -2.134 112.334 114.554 -0.143 0.000 2.865 535 T HA 0.790 5.135 4.350 -0.009 0.000 0.294 535 T C 0.041 174.641 174.700 -0.167 0.000 1.119 535 T CA -0.115 61.898 62.100 -0.145 0.000 1.007 535 T CB 1.560 70.330 68.868 -0.164 0.000 1.225 535 T HN 1.180 nan 8.240 nan 0.000 0.515 536 A N 1.898 124.586 122.820 -0.220 0.000 2.580 536 A HA 0.372 4.686 4.320 -0.009 0.000 0.244 536 A C -1.396 175.994 177.584 -0.324 0.000 1.045 536 A CA -0.744 51.129 52.037 -0.273 0.000 0.761 536 A CB -0.756 17.961 19.000 -0.471 0.000 0.962 536 A HN 0.721 nan 8.150 nan 0.000 0.512 537 P HA -0.150 nan 4.420 nan 0.000 0.226 537 P C 0.748 178.037 177.300 -0.019 0.000 1.146 537 P CA 1.447 64.499 63.100 -0.080 0.000 0.773 537 P CB -0.143 31.529 31.700 -0.047 0.000 0.772 538 Y N -1.248 118.961 120.300 -0.152 0.000 2.561 538 Y HA 0.137 4.682 4.550 -0.010 0.000 0.291 538 Y C 1.339 177.118 175.900 -0.201 0.000 1.141 538 Y CA 0.481 58.404 58.100 -0.295 0.000 1.303 538 Y CB -0.985 36.937 38.460 -0.897 0.000 1.015 538 Y HN -0.143 nan 8.280 nan 0.000 0.547 539 K N 0.741 120.844 120.400 -0.494 0.000 2.404 539 K HA 0.025 4.339 4.320 -0.009 0.000 0.194 539 K C -0.237 176.266 176.600 -0.163 0.000 1.023 539 K CA -0.181 55.896 56.287 -0.349 0.000 1.094 539 K CB -0.162 32.066 32.500 -0.454 0.000 0.841 539 K HN 0.488 nan 8.250 nan 0.000 0.523 540 Y N 2.561 122.754 120.300 -0.179 0.000 2.497 540 Y HA 0.151 4.696 4.550 -0.009 0.000 0.334 540 Y C -2.510 173.334 175.900 -0.094 0.000 1.199 540 Y CA -2.903 55.122 58.100 -0.125 0.000 1.425 540 Y CB -0.062 38.332 38.460 -0.109 0.000 1.291 540 Y HN -0.121 nan 8.280 nan 0.000 0.562 541 P HA 0.137 nan 4.420 nan 0.000 0.274 541 P C -0.431 176.628 177.300 -0.402 0.000 1.291 541 P CA 0.032 62.962 63.100 -0.284 0.000 0.815 541 P CB 0.859 32.480 31.700 -0.132 0.000 0.897 542 R N 2.174 122.331 120.500 -0.572 0.000 2.189 542 R HA 0.030 4.364 4.340 -0.009 0.000 0.218 542 R C 0.638 176.819 176.300 -0.200 0.000 1.074 542 R CA 0.871 56.718 56.100 -0.422 0.000 0.991 542 R CB 0.033 30.100 30.300 -0.387 0.000 0.883 542 R HN 0.485 nan 8.270 nan 0.000 0.457 543 K N 0.889 121.152 120.400 -0.228 0.000 2.259 543 K HA 0.493 4.807 4.320 -0.009 0.000 0.252 543 K C -0.791 175.635 176.600 -0.290 0.000 0.936 543 K CA -0.471 55.675 56.287 -0.235 0.000 0.810 543 K CB 2.463 34.811 32.500 -0.254 0.000 1.143 543 K HN -0.112 nan 8.250 nan 0.000 0.427 544 I N 1.868 122.231 120.570 -0.344 0.000 2.478 544 I HA 0.200 4.364 4.170 -0.009 0.000 0.287 544 I C -0.806 174.931 176.117 -0.634 0.000 1.042 544 I CA -0.547 60.462 61.300 -0.485 0.000 1.067 544 I CB 2.145 39.854 38.000 -0.486 0.000 1.233 544 I HN 0.611 nan 8.210 nan 0.000 0.431 545 E N 6.142 125.938 120.200 -0.673 0.000 2.158 545 E HA 0.465 4.809 4.350 -0.009 0.000 0.271 545 E C -1.485 174.857 176.600 -0.429 0.000 0.911 545 E CA -0.698 55.367 56.400 -0.558 0.000 0.767 545 E CB 1.274 30.671 29.700 -0.506 0.000 1.120 545 E HN 0.263 nan 8.360 nan 0.000 0.405 546 F N 3.816 123.740 119.950 -0.044 0.000 2.410 546 F HA 0.294 4.815 4.527 -0.009 0.000 0.348 546 F C 0.413 176.242 175.800 0.050 0.000 1.106 546 F CA -0.530 57.473 58.000 0.004 0.000 1.163 546 F CB 1.113 40.113 39.000 0.001 0.000 1.129 546 F HN 0.205 nan 8.300 nan 0.000 0.516 547 V N 1.852 121.924 119.914 0.264 0.000 3.130 547 V HA 0.501 4.615 4.120 -0.009 0.000 0.310 547 V C -0.200 175.978 176.094 0.141 0.000 1.158 547 V CA -0.999 61.416 62.300 0.191 0.000 1.029 547 V CB 2.133 34.088 31.823 0.220 0.000 1.057 547 V HN 0.727 nan 8.190 nan 0.000 0.436 548 L N 1.474 122.756 121.223 0.097 0.000 2.477 548 L HA 0.367 4.701 4.340 -0.009 0.000 0.220 548 L C 0.781 177.681 176.870 0.052 0.000 1.106 548 L CA 0.593 55.474 54.840 0.068 0.000 0.851 548 L CB -0.177 41.914 42.059 0.052 0.000 0.994 548 L HN 1.017 nan 8.230 nan 0.000 0.462 549 N N -0.659 118.070 118.700 0.048 0.000 2.859 549 N HA 0.319 5.053 4.740 -0.009 0.000 0.250 549 N C -1.588 173.927 175.510 0.009 0.000 1.341 549 N CA -0.644 52.421 53.050 0.025 0.000 0.881 549 N CB 1.813 40.307 38.487 0.012 0.000 1.516 549 N HN -0.126 nan 8.380 nan 0.000 0.503 550 L N 0.442 121.658 121.223 -0.011 0.000 2.331 550 L HA 0.588 4.923 4.340 -0.009 0.000 0.275 550 L C -2.082 174.751 176.870 -0.063 0.000 1.022 550 L CA -1.954 52.854 54.840 -0.053 0.000 0.812 550 L CB 1.703 43.736 42.059 -0.042 0.000 1.257 550 L HN 0.436 nan 8.230 nan 0.000 0.435 551 P HA 0.230 nan 4.420 nan 0.000 0.276 551 P C -1.355 175.905 177.300 -0.067 0.000 1.235 551 P CA -0.248 62.805 63.100 -0.079 0.000 0.772 551 P CB 0.950 32.590 31.700 -0.099 0.000 0.871 552 K N 0.793 121.161 120.400 -0.052 0.000 2.477 552 K HA 0.438 4.752 4.320 -0.009 0.000 0.255 552 K C 0.373 176.946 176.600 -0.044 0.000 0.952 552 K CA -0.730 55.528 56.287 -0.049 0.000 0.826 552 K CB 1.807 34.282 32.500 -0.041 0.000 1.331 552 K HN 0.445 nan 8.250 nan 0.000 0.437 553 T N -2.060 112.465 114.554 -0.049 0.000 2.766 553 T HA 0.009 4.353 4.350 -0.009 0.000 0.295 553 T C 1.319 176.010 174.700 -0.016 0.000 1.024 553 T CA -0.632 61.446 62.100 -0.037 0.000 1.018 553 T CB 0.947 69.779 68.868 -0.060 0.000 1.002 553 T HN 0.281 nan 8.240 nan 0.000 0.532 554 V N 1.589 121.521 119.914 0.029 0.000 2.546 554 V HA -0.157 3.957 4.120 -0.009 0.000 0.254 554 V C 2.576 178.703 176.094 0.053 0.000 1.076 554 V CA 2.784 65.125 62.300 0.069 0.000 1.087 554 V CB -1.356 30.559 31.823 0.153 0.000 0.674 554 V HN 1.202 nan 8.190 nan 0.000 0.470 555 T N -3.293 111.259 114.554 -0.003 0.000 3.129 555 T HA 0.330 4.675 4.350 -0.009 0.000 0.251 555 T C 1.435 176.072 174.700 -0.105 0.000 1.117 555 T CA 0.813 62.864 62.100 -0.082 0.000 1.034 555 T CB 0.429 69.134 68.868 -0.272 0.000 0.968 555 T HN 1.380 nan 8.240 nan 0.000 0.526 556 G N 1.001 109.755 108.800 -0.076 0.000 2.131 556 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.223 556 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.223 556 G C -0.154 174.702 174.900 -0.074 0.000 0.990 556 G CA -0.174 44.885 45.100 -0.069 0.000 0.671 556 G HN 0.640 nan 8.290 nan 0.000 0.521 557 K N 0.192 120.539 120.400 -0.089 0.000 2.234 557 K HA 0.573 4.887 4.320 -0.009 0.000 0.282 557 K C 0.931 177.494 176.600 -0.062 0.000 1.039 557 K CA -0.648 55.590 56.287 -0.083 0.000 0.928 557 K CB 0.977 33.413 32.500 -0.107 0.000 1.039 557 K HN 0.275 nan 8.250 nan 0.000 0.470 558 I N 3.589 124.129 120.570 -0.049 0.000 2.598 558 I HA -0.101 4.064 4.170 -0.009 0.000 0.284 558 I C 0.510 176.597 176.117 -0.050 0.000 1.140 558 I CA 0.415 61.687 61.300 -0.046 0.000 1.420 558 I CB 0.575 38.556 38.000 -0.031 0.000 1.387 558 I HN 0.423 nan 8.210 nan 0.000 0.553 559 Q N 7.023 126.785 119.800 -0.063 0.000 2.844 559 Q HA 0.171 4.506 4.340 -0.009 0.000 0.235 559 Q C 0.927 176.884 176.000 -0.071 0.000 1.336 559 Q CA -0.211 55.554 55.803 -0.064 0.000 1.026 559 Q CB 0.373 29.069 28.738 -0.069 0.000 1.513 559 Q HN 0.521 nan 8.270 nan 0.000 0.577 560 R N 0.744 121.215 120.500 -0.049 0.000 2.105 560 R HA -0.198 4.136 4.340 -0.009 0.000 0.239 560 R C 2.053 178.333 176.300 -0.033 0.000 1.135 560 R CA 1.373 57.451 56.100 -0.038 0.000 0.967 560 R CB -0.264 30.034 30.300 -0.003 0.000 0.861 560 R HN 0.498 nan 8.270 nan 0.000 0.442 561 A N 1.748 124.548 122.820 -0.033 0.000 1.908 561 A HA -0.260 4.054 4.320 -0.009 0.000 0.218 561 A C 2.113 179.679 177.584 -0.031 0.000 1.181 561 A CA 1.761 53.779 52.037 -0.033 0.000 0.627 561 A CB -0.427 18.549 19.000 -0.040 0.000 0.818 561 A HN 0.269 nan 8.150 nan 0.000 0.445 562 K N -0.361 120.009 120.400 -0.049 0.000 2.026 562 K HA -0.097 4.217 4.320 -0.009 0.000 0.208 562 K C 1.922 178.483 176.600 -0.065 0.000 1.048 562 K CA 1.539 57.792 56.287 -0.056 0.000 0.929 562 K CB -0.353 32.102 32.500 -0.075 0.000 0.713 562 K HN 0.473 nan 8.250 nan 0.000 0.439 563 L N 0.485 121.634 121.223 -0.123 0.000 2.012 563 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 563 L C 2.869 179.750 176.870 0.019 0.000 1.073 563 L CA 1.612 56.338 54.840 -0.190 0.000 0.748 563 L CB -0.515 41.288 42.059 -0.427 0.000 0.891 563 L HN 0.280 nan 8.230 nan 0.000 0.431 564 R N 0.224 120.770 120.500 0.077 0.000 2.083 564 R HA -0.196 4.138 4.340 -0.009 0.000 0.237 564 R C 1.911 178.356 176.300 0.242 0.000 1.137 564 R CA 2.053 58.280 56.100 0.211 0.000 0.951 564 R CB -0.187 30.182 30.300 0.115 0.000 0.851 564 R HN 0.320 nan 8.270 nan 0.000 0.434 565 D N 0.230 120.693 120.400 0.105 0.000 2.117 565 D HA -0.186 4.449 4.640 -0.009 0.000 0.197 565 D C 1.713 178.096 176.300 0.138 0.000 0.987 565 D CA 1.382 55.439 54.000 0.096 0.000 0.829 565 D CB -0.139 40.678 40.800 0.028 0.000 0.961 565 D HN 0.299 nan 8.370 nan 0.000 0.460 566 K N 0.691 121.150 120.400 0.099 0.000 2.097 566 K HA -0.174 4.140 4.320 -0.009 0.000 0.205 566 K C 1.927 178.600 176.600 0.121 0.000 1.050 566 K CA 1.106 57.446 56.287 0.088 0.000 0.938 566 K CB 0.102 32.630 32.500 0.047 0.000 0.718 566 K HN -0.170 nan 8.250 nan 0.000 0.442 567 E N -0.153 120.150 120.200 0.171 0.000 2.110 567 E HA -0.174 4.170 4.350 -0.009 0.000 0.193 567 E C 1.046 177.642 176.600 -0.006 0.000 0.988 567 E CA 1.622 58.086 56.400 0.107 0.000 0.804 567 E CB -0.176 29.622 29.700 0.164 0.000 0.745 567 E HN 0.459 nan 8.360 nan 0.000 0.458 568 W N 0.872 122.185 121.300 0.022 0.000 3.077 568 W HA 0.309 4.963 4.660 -0.009 0.000 0.266 568 W C 0.156 176.679 176.519 0.006 0.000 1.300 568 W CA 0.240 57.591 57.345 0.009 0.000 1.586 568 W CB 0.370 29.832 29.460 0.004 0.000 1.103 568 W HN -0.144 nan 8.180 nan 0.000 0.652 569 K N 0.000 120.509 120.400 0.181 0.000 2.780 569 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 569 K CA 0.000 56.346 56.287 0.099 0.000 0.838 569 K CB 0.000 32.535 32.500 0.057 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543