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 3b7w_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 VISSPDPVRG 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 0.000 176.923 176.870 0.088 0.000 1.165 33 L CA 0.000 54.886 54.840 0.076 0.000 0.813 33 L CB 0.000 42.126 42.059 0.112 0.000 0.961 34 Q N 3.204 123.056 119.800 0.088 0.000 2.170 34 Q HA -0.199 4.142 4.340 0.002 0.000 0.203 34 Q C 1.625 177.688 176.000 0.105 0.000 0.976 34 Q CA 2.317 58.165 55.803 0.074 0.000 0.858 34 Q CB -0.707 28.067 28.738 0.059 0.000 0.907 34 Q HN 0.849 nan 8.270 nan 0.000 0.433 35 W N 0.964 122.233 121.300 -0.051 0.000 2.304 35 W HA -0.205 4.457 4.660 0.003 0.000 0.315 35 W C 2.182 178.649 176.519 -0.086 0.000 1.233 35 W CA 2.371 59.671 57.345 -0.074 0.000 1.261 35 W CB -0.841 28.569 29.460 -0.084 0.000 1.150 35 W HN 0.431 nan 8.180 nan 0.000 0.494 36 G N -0.334 108.565 108.800 0.165 0.000 2.450 36 G HA2 -0.258 3.704 3.960 0.002 0.000 0.220 36 G HA3 -0.258 3.704 3.960 0.002 0.000 0.220 36 G C 0.842 175.707 174.900 -0.059 0.000 1.130 36 G CA 1.227 46.346 45.100 0.031 0.000 0.760 36 G HN 0.671 nan 8.290 nan 0.000 0.557 37 H N -0.480 118.564 119.070 -0.043 0.000 2.803 37 H HA 0.753 5.310 4.556 0.002 0.000 0.330 37 H C 0.214 175.482 175.328 -0.101 0.000 1.057 37 H CA 0.150 56.166 56.048 -0.053 0.000 1.458 37 H CB 0.111 29.857 29.762 -0.028 0.000 1.470 37 H HN 0.431 nan 8.280 nan 0.000 0.560 38 Q N 0.808 120.556 119.800 -0.087 0.000 2.565 38 Q HA 0.514 4.856 4.340 0.002 0.000 0.294 38 Q C -0.350 175.613 176.000 -0.061 0.000 1.005 38 Q CA -0.267 55.477 55.803 -0.098 0.000 0.771 38 Q CB 1.859 30.520 28.738 -0.128 0.000 1.486 38 Q HN 0.906 nan 8.270 nan 0.000 0.422 39 E N 0.562 120.727 120.200 -0.059 0.000 2.028 39 E HA 0.457 4.809 4.350 0.002 0.000 0.275 39 E C -0.515 176.063 176.600 -0.037 0.000 1.171 39 E CA -0.167 56.209 56.400 -0.039 0.000 1.186 39 E CB -0.083 29.595 29.700 -0.036 0.000 1.256 39 E HN 0.380 nan 8.360 nan 0.000 0.474 40 V N -1.776 118.122 119.914 -0.028 0.000 3.007 40 V HA 0.877 4.999 4.120 0.002 0.000 0.311 40 V C -2.623 173.477 176.094 0.011 0.000 1.120 40 V CA -2.299 59.991 62.300 -0.018 0.000 0.980 40 V CB 1.635 33.441 31.823 -0.028 0.000 1.033 40 V HN 0.377 nan 8.190 nan 0.000 0.429 41 P HA 0.308 nan 4.420 nan 0.000 0.270 41 P C 0.836 178.174 177.300 0.064 0.000 1.223 41 P CA 0.329 63.464 63.100 0.058 0.000 0.785 41 P CB 1.058 32.817 31.700 0.099 0.000 0.923 42 A N 2.028 124.877 122.820 0.048 0.000 1.969 42 A HA -0.096 4.225 4.320 0.002 0.000 0.218 42 A C 0.933 178.553 177.584 0.060 0.000 1.169 42 A CA 1.353 53.415 52.037 0.042 0.000 0.635 42 A CB -0.387 18.627 19.000 0.023 0.000 0.810 42 A HN 0.585 nan 8.150 nan 0.000 0.445 43 K N -1.935 118.508 120.400 0.072 0.000 2.316 43 K HA 0.639 4.960 4.320 0.002 0.000 0.251 43 K C -1.792 174.907 176.600 0.164 0.000 0.934 43 K CA -0.439 55.889 56.287 0.068 0.000 0.802 43 K CB 2.158 34.658 32.500 0.000 0.000 1.171 43 K HN 0.210 nan 8.250 nan 0.000 0.426 44 F N 1.855 121.814 119.950 0.015 0.000 2.628 44 F HA 0.385 4.913 4.527 0.002 0.000 0.309 44 F C -1.675 174.168 175.800 0.072 0.000 1.108 44 F CA -0.604 57.435 58.000 0.066 0.000 0.971 44 F CB 1.884 40.960 39.000 0.125 0.000 1.279 44 F HN 0.451 nan 8.300 nan 0.000 0.441 45 N N 5.177 123.422 118.700 -0.757 0.000 2.503 45 N HA 0.117 4.859 4.740 0.002 0.000 0.287 45 N C -0.409 174.876 175.510 -0.375 0.000 1.096 45 N CA -0.339 52.546 53.050 -0.274 0.000 0.936 45 N CB 1.264 39.629 38.487 -0.204 0.000 1.570 45 N HN 0.700 nan 8.380 nan 0.000 0.504 46 F N 3.895 123.875 119.950 0.051 0.000 2.134 46 F HA -0.015 4.513 4.527 0.003 0.000 0.299 46 F C 2.122 177.993 175.800 0.119 0.000 1.097 46 F CA 2.116 60.227 58.000 0.185 0.000 1.264 46 F CB 0.094 39.342 39.000 0.413 0.000 1.001 46 F HN 0.702 nan 8.300 nan 0.000 0.479 47 A N -0.275 122.690 122.820 0.242 0.000 1.858 47 A HA -0.204 4.117 4.320 0.002 0.000 0.216 47 A C 2.362 179.948 177.584 0.004 0.000 1.190 47 A CA 2.345 54.473 52.037 0.153 0.000 0.617 47 A CB -1.391 17.721 19.000 0.187 0.000 0.827 47 A HN 0.481 nan 8.150 nan 0.000 0.443 48 S N -0.587 115.083 115.700 -0.049 0.000 2.414 48 S HA -0.097 4.374 4.470 0.002 0.000 0.227 48 S C 1.307 175.807 174.600 -0.167 0.000 1.022 48 S CA 1.208 59.355 58.200 -0.088 0.000 0.958 48 S CB -0.303 62.847 63.200 -0.084 0.000 0.797 48 S HN 0.502 nan 8.310 nan 0.000 0.493 49 D N 0.752 120.977 120.400 -0.291 0.000 2.249 49 D HA 0.161 4.802 4.640 0.002 0.000 0.205 49 D C 1.812 177.932 176.300 -0.301 0.000 0.962 49 D CA 0.701 54.499 54.000 -0.337 0.000 0.860 49 D CB 0.406 40.852 40.800 -0.590 0.000 0.955 49 D HN 0.400 nan 8.370 nan 0.000 0.505 50 V N 0.126 119.821 119.914 -0.365 0.000 2.950 50 V HA 0.013 4.134 4.120 0.002 0.000 0.231 50 V C 2.078 178.063 176.094 -0.183 0.000 1.205 50 V CA 0.031 62.104 62.300 -0.380 0.000 1.239 50 V CB -0.085 31.256 31.823 -0.802 0.000 1.050 50 V HN -0.002 nan 8.190 nan 0.000 0.498 51 L N 0.746 121.903 121.223 -0.110 0.000 2.046 51 L HA -0.154 4.188 4.340 0.002 0.000 0.208 51 L C 1.894 178.828 176.870 0.106 0.000 1.077 51 L CA 2.132 57.060 54.840 0.148 0.000 0.747 51 L CB -0.545 41.613 42.059 0.165 0.000 0.896 51 L HN 0.325 nan 8.230 nan 0.000 0.432 52 D N -2.426 117.978 120.400 0.007 0.000 2.317 52 D HA -0.147 4.495 4.640 0.002 0.000 0.211 52 D C 1.837 178.097 176.300 -0.068 0.000 0.966 52 D CA 0.804 54.803 54.000 -0.003 0.000 0.876 52 D CB 0.003 40.800 40.800 -0.006 0.000 0.927 52 D HN 0.519 nan 8.370 nan 0.000 0.519 53 H N -0.440 118.477 119.070 -0.254 0.000 2.290 53 H HA -0.172 4.386 4.556 0.002 0.000 0.298 53 H C 1.793 176.865 175.328 -0.426 0.000 1.087 53 H CA 2.046 57.844 56.048 -0.417 0.000 1.291 53 H CB -0.450 28.907 29.762 -0.675 0.000 1.369 53 H HN 0.172 nan 8.280 nan 0.000 0.492 54 W N 0.620 121.742 121.300 -0.297 0.000 2.338 54 W HA -0.125 4.537 4.660 0.002 0.000 0.304 54 W C 2.960 179.347 176.519 -0.220 0.000 1.212 54 W CA 0.923 58.011 57.345 -0.427 0.000 1.264 54 W CB -0.525 28.451 29.460 -0.807 0.000 1.142 54 W HN 0.355 nan 8.180 nan 0.000 0.512 55 A N 0.720 123.621 122.820 0.135 0.000 1.883 55 A HA -0.257 4.064 4.320 0.002 0.000 0.217 55 A C 1.650 179.245 177.584 0.019 0.000 1.186 55 A CA 2.312 54.419 52.037 0.117 0.000 0.624 55 A CB -0.961 18.101 19.000 0.102 0.000 0.822 55 A HN 0.188 nan 8.150 nan 0.000 0.444 56 D N -0.540 119.822 120.400 -0.063 0.000 2.144 56 D HA -0.123 4.519 4.640 0.002 0.000 0.199 56 D C 2.037 178.267 176.300 -0.117 0.000 0.984 56 D CA 1.055 55.001 54.000 -0.091 0.000 0.834 56 D CB -0.324 40.404 40.800 -0.119 0.000 0.955 56 D HN 0.338 nan 8.370 nan 0.000 0.465 57 M N 0.505 119.986 119.600 -0.198 0.000 2.108 57 M HA -0.135 4.346 4.480 0.002 0.000 0.261 57 M C 1.978 178.260 176.300 -0.031 0.000 1.066 57 M CA 1.306 56.519 55.300 -0.146 0.000 1.107 57 M CB -0.711 31.785 32.600 -0.173 0.000 1.356 57 M HN 0.123 nan 8.290 nan 0.000 0.406 58 E N 0.322 120.531 120.200 0.014 0.000 2.031 58 E HA -0.184 4.167 4.350 0.002 0.000 0.193 58 E C 2.063 178.675 176.600 0.020 0.000 0.994 58 E CA 1.192 57.618 56.400 0.042 0.000 0.800 58 E CB -0.092 29.659 29.700 0.085 0.000 0.752 58 E HN 0.509 nan 8.360 nan 0.000 0.447 59 K N 0.535 120.942 120.400 0.011 0.000 2.097 59 K HA -0.087 4.235 4.320 0.002 0.000 0.206 59 K C 2.003 178.601 176.600 -0.004 0.000 1.049 59 K CA 1.146 57.435 56.287 0.005 0.000 0.933 59 K CB -0.077 32.424 32.500 0.002 0.000 0.717 59 K HN 0.036 nan 8.250 nan 0.000 0.442 60 A N 0.382 123.192 122.820 -0.016 0.000 2.206 60 A HA 0.133 4.454 4.320 0.002 0.000 0.211 60 A C 1.491 179.070 177.584 -0.009 0.000 1.158 60 A CA 0.919 52.945 52.037 -0.017 0.000 0.761 60 A CB -0.507 18.474 19.000 -0.032 0.000 0.801 60 A HN 0.442 nan 8.150 nan 0.000 0.473 61 G N -0.584 108.216 108.800 -0.001 0.000 2.148 61 G HA2 -0.305 3.656 3.960 0.002 0.000 0.254 61 G HA3 -0.305 3.656 3.960 0.002 0.000 0.254 61 G C 0.801 175.706 174.900 0.009 0.000 0.981 61 G CA 0.823 45.927 45.100 0.006 0.000 0.670 61 G HN 0.575 nan 8.290 nan 0.000 0.528 62 K N -0.755 119.647 120.400 0.004 0.000 2.379 62 K HA 0.180 4.501 4.320 0.002 0.000 0.194 62 K C 1.146 177.764 176.600 0.031 0.000 1.031 62 K CA 0.328 56.621 56.287 0.010 0.000 1.037 62 K CB 0.572 33.067 32.500 -0.008 0.000 0.824 62 K HN 0.391 nan 8.250 nan 0.000 0.516 63 R N 1.254 121.777 120.500 0.038 0.000 2.604 63 R HA 0.239 4.580 4.340 0.002 0.000 0.281 63 R C -2.941 173.391 176.300 0.054 0.000 1.020 63 R CA -1.964 54.173 56.100 0.062 0.000 0.899 63 R CB 1.669 32.031 30.300 0.103 0.000 1.205 63 R HN -0.206 nan 8.270 nan 0.000 0.450 64 P HA 0.160 nan 4.420 nan 0.000 0.270 64 P C -2.614 174.721 177.300 0.060 0.000 1.223 64 P CA -1.385 61.741 63.100 0.043 0.000 0.785 64 P CB -0.152 31.568 31.700 0.034 0.000 0.923 65 P HA 0.045 nan 4.420 nan 0.000 0.260 65 P C -0.546 176.799 177.300 0.074 0.000 1.185 65 P CA 0.895 64.034 63.100 0.065 0.000 0.763 65 P CB 0.024 31.741 31.700 0.027 0.000 0.776 66 S N 5.504 121.289 115.700 0.141 0.000 2.500 66 S HA 0.535 5.007 4.470 0.002 0.000 0.301 66 S C -2.597 172.093 174.600 0.151 0.000 1.092 66 S CA -1.584 56.712 58.200 0.161 0.000 1.030 66 S CB 1.390 64.716 63.200 0.211 0.000 1.031 66 S HN 0.304 nan 8.310 nan 0.000 0.483 67 P HA 0.254 nan 4.420 nan 0.000 0.268 67 P C -0.122 177.151 177.300 -0.044 0.000 1.204 67 P CA -0.116 62.987 63.100 0.005 0.000 0.768 67 P CB 0.983 32.694 31.700 0.017 0.000 0.842 68 A N 3.711 126.353 122.820 -0.297 0.000 1.988 68 A HA 0.265 4.586 4.320 0.002 0.000 0.198 68 A C 0.233 177.877 177.584 0.100 0.000 1.507 68 A CA 0.656 52.320 52.037 -0.621 0.000 0.901 68 A CB -0.070 17.891 19.000 -1.731 0.000 1.007 68 A HN 0.477 nan 8.150 nan 0.000 0.502 69 L N -0.803 120.484 121.223 0.107 0.000 2.406 69 L HA 0.669 5.010 4.340 0.002 0.000 0.272 69 L C -2.137 174.928 176.870 0.325 0.000 0.980 69 L CA -0.508 54.459 54.840 0.211 0.000 0.831 69 L CB 1.878 43.977 42.059 0.066 0.000 1.253 69 L HN 0.346 nan 8.230 nan 0.000 0.406 70 W N 6.782 128.087 121.300 0.009 0.000 2.499 70 W HA 0.422 5.083 4.660 0.002 0.000 0.320 70 W C -2.051 174.261 176.519 -0.344 0.000 1.010 70 W CA -1.706 55.611 57.345 -0.048 0.000 1.267 70 W CB 1.312 30.785 29.460 0.021 0.000 1.316 70 W HN 0.663 nan 8.180 nan 0.000 0.431 71 W N 8.280 129.568 121.300 -0.019 0.000 2.632 71 W HA 0.620 5.281 4.660 0.002 0.000 0.328 71 W C -1.110 175.223 176.519 -0.310 0.000 1.044 71 W CA -0.792 56.350 57.345 -0.338 0.000 1.225 71 W CB 1.384 30.773 29.460 -0.117 0.000 1.396 71 W HN 0.295 nan 8.180 nan 0.000 0.499 72 V N 4.219 123.262 119.914 -1.451 0.000 2.925 72 V HA 0.526 4.647 4.120 0.002 0.000 0.311 72 V C -0.120 174.812 176.094 -1.938 0.000 1.104 72 V CA -0.692 60.785 62.300 -1.373 0.000 0.954 72 V CB 2.063 33.286 31.823 -1.000 0.000 1.022 72 V HN 0.792 nan 8.190 nan 0.000 0.427 73 N N 1.669 119.521 118.700 -1.413 0.000 2.254 73 N HA 0.249 4.990 4.740 0.002 0.000 0.190 73 N C 1.238 176.414 175.510 -0.557 0.000 1.107 73 N CA 0.741 53.239 53.050 -0.921 0.000 0.869 73 N CB 0.727 38.942 38.487 -0.453 0.000 0.983 73 N HN 2.110 nan 8.380 nan 0.000 0.487 74 G N 0.538 108.991 108.800 -0.579 0.000 2.153 74 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 74 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 74 G C 0.324 175.182 174.900 -0.069 0.000 0.994 74 G CA 0.616 45.598 45.100 -0.197 0.000 0.698 74 G HN 0.505 nan 8.290 nan 0.000 0.521 75 K N -0.992 119.349 120.400 -0.097 0.000 2.564 75 K HA 0.458 4.779 4.320 0.002 0.000 0.201 75 K C 1.447 178.032 176.600 -0.025 0.000 1.086 75 K CA 0.247 56.513 56.287 -0.034 0.000 1.062 75 K CB 1.041 33.532 32.500 -0.015 0.000 0.849 75 K HN 1.206 nan 8.250 nan 0.000 0.529 76 G N 1.963 110.739 108.800 -0.040 0.000 2.179 76 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 76 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 76 G C -0.208 174.693 174.900 0.002 0.000 0.990 76 G CA -0.122 44.973 45.100 -0.008 0.000 0.646 76 G HN 0.161 nan 8.290 nan 0.000 0.517 77 K N 1.202 121.588 120.400 -0.022 0.000 2.185 77 K HA 0.689 5.010 4.320 0.002 0.000 0.269 77 K C -0.068 176.528 176.600 -0.006 0.000 0.987 77 K CA -0.417 55.890 56.287 0.035 0.000 0.865 77 K CB 0.757 33.331 32.500 0.124 0.000 1.090 77 K HN 0.306 nan 8.250 nan 0.000 0.450 78 E N 3.725 123.984 120.200 0.098 0.000 2.340 78 E HA 0.461 4.813 4.350 0.002 0.000 0.273 78 E C -1.166 175.560 176.600 0.209 0.000 0.891 78 E CA -0.921 55.572 56.400 0.156 0.000 0.757 78 E CB 1.955 31.794 29.700 0.233 0.000 1.231 78 E HN 0.356 nan 8.360 nan 0.000 0.439 79 L N 2.054 123.462 121.223 0.308 0.000 2.422 79 L HA 0.603 4.944 4.340 0.002 0.000 0.264 79 L C -0.837 176.099 176.870 0.110 0.000 0.984 79 L CA -0.728 54.173 54.840 0.102 0.000 0.819 79 L CB 2.264 44.374 42.059 0.086 0.000 1.330 79 L HN 0.387 nan 8.230 nan 0.000 0.410 80 M N 2.570 122.072 119.600 -0.163 0.000 2.326 80 M HA 0.429 4.911 4.480 0.002 0.000 0.292 80 M C -2.178 174.023 176.300 -0.164 0.000 1.081 80 M CA -0.239 55.020 55.300 -0.068 0.000 0.919 80 M CB 2.638 35.055 32.600 -0.304 0.000 1.634 80 M HN 0.591 nan 8.290 nan 0.000 0.451 81 W N 4.020 125.254 121.300 -0.110 0.000 2.529 81 W HA 0.272 4.933 4.660 0.002 0.000 0.321 81 W C 0.060 176.451 176.519 -0.213 0.000 1.047 81 W CA -0.624 56.635 57.345 -0.144 0.000 1.216 81 W CB 1.682 31.051 29.460 -0.151 0.000 1.357 81 W HN 0.699 nan 8.180 nan 0.000 0.489 82 N N 0.235 118.942 118.700 0.012 0.000 2.364 82 N HA 0.202 4.943 4.740 0.002 0.000 0.264 82 N C 0.360 175.799 175.510 -0.118 0.000 1.263 82 N CA -0.319 52.696 53.050 -0.058 0.000 0.959 82 N CB 0.245 38.741 38.487 0.015 0.000 1.204 82 N HN 0.208 nan 8.380 nan 0.000 0.550 83 F N -1.381 118.567 119.950 -0.004 0.000 2.234 83 F HA 0.118 4.647 4.527 0.003 0.000 0.299 83 F C 2.599 178.398 175.800 -0.001 0.000 1.087 83 F CA 0.873 58.851 58.000 -0.036 0.000 1.340 83 F CB -0.206 38.804 39.000 0.016 0.000 1.031 83 F HN 0.512 nan 8.300 nan 0.000 0.500 84 R N 0.806 121.406 120.500 0.166 0.000 2.081 84 R HA -0.164 4.178 4.340 0.002 0.000 0.235 84 R C 1.938 178.287 176.300 0.082 0.000 1.131 84 R CA 1.861 58.023 56.100 0.103 0.000 0.960 84 R CB -0.234 30.111 30.300 0.075 0.000 0.856 84 R HN 0.290 nan 8.270 nan 0.000 0.436 85 E N 0.322 120.574 120.200 0.087 0.000 2.106 85 E HA -0.199 4.152 4.350 0.002 0.000 0.192 85 E C 1.927 178.673 176.600 0.243 0.000 0.984 85 E CA 1.056 57.541 56.400 0.142 0.000 0.806 85 E CB -0.095 29.668 29.700 0.105 0.000 0.750 85 E HN 0.205 nan 8.360 nan 0.000 0.458 86 L N 0.670 121.969 121.223 0.127 0.000 2.046 86 L HA -0.167 4.174 4.340 0.002 0.000 0.208 86 L C 2.363 179.203 176.870 -0.050 0.000 1.077 86 L CA 1.788 56.584 54.840 -0.074 0.000 0.747 86 L CB -0.606 41.219 42.059 -0.390 0.000 0.896 86 L HN -0.003 nan 8.230 nan 0.000 0.432 87 S N -0.855 114.847 115.700 0.003 0.000 2.356 87 S HA -0.222 4.250 4.470 0.002 0.000 0.223 87 S C 1.890 176.518 174.600 0.046 0.000 1.032 87 S CA 1.593 59.813 58.200 0.033 0.000 1.005 87 S CB -0.335 62.902 63.200 0.061 0.000 0.867 87 S HN 0.629 nan 8.310 nan 0.000 0.449 88 E N 0.579 120.816 120.200 0.061 0.000 2.058 88 E HA -0.162 4.190 4.350 0.002 0.000 0.194 88 E C 2.068 178.706 176.600 0.064 0.000 0.997 88 E CA 1.324 57.760 56.400 0.059 0.000 0.801 88 E CB -0.259 29.477 29.700 0.060 0.000 0.746 88 E HN 0.428 nan 8.360 nan 0.000 0.450 89 N N 0.200 118.961 118.700 0.102 0.000 2.244 89 N HA -0.107 4.634 4.740 0.002 0.000 0.183 89 N C 1.794 177.337 175.510 0.056 0.000 1.016 89 N CA 1.386 54.507 53.050 0.117 0.000 0.866 89 N CB 0.006 38.660 38.487 0.278 0.000 0.980 89 N HN 0.102 nan 8.380 nan 0.000 0.430 90 S N -0.629 115.084 115.700 0.021 0.000 2.414 90 S HA -0.039 4.432 4.470 0.002 0.000 0.227 90 S C 1.803 176.400 174.600 -0.005 0.000 1.022 90 S CA 0.456 58.659 58.200 0.006 0.000 0.958 90 S CB -0.311 62.887 63.200 -0.003 0.000 0.797 90 S HN 0.306 nan 8.310 nan 0.000 0.493 91 Q N 1.117 120.925 119.800 0.014 0.000 2.084 91 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 91 Q C 2.522 178.519 176.000 -0.004 0.000 0.978 91 Q CA 1.639 57.454 55.803 0.020 0.000 0.844 91 Q CB -0.290 28.489 28.738 0.068 0.000 0.898 91 Q HN 0.697 nan 8.270 nan 0.000 0.426 92 Q N 0.065 119.865 119.800 0.000 0.000 2.061 92 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 92 Q C 2.174 178.142 176.000 -0.053 0.000 0.984 92 Q CA 1.442 57.229 55.803 -0.026 0.000 0.846 92 Q CB -0.285 28.438 28.738 -0.025 0.000 0.902 92 Q HN 0.396 nan 8.270 nan 0.000 0.421 93 A N 1.198 124.007 122.820 -0.017 0.000 1.883 93 A HA -0.210 4.111 4.320 0.002 0.000 0.217 93 A C 2.332 179.910 177.584 -0.010 0.000 1.186 93 A CA 1.865 53.932 52.037 0.049 0.000 0.624 93 A CB -0.979 18.116 19.000 0.158 0.000 0.822 93 A HN 0.437 nan 8.150 nan 0.000 0.444 94 A N -0.013 122.732 122.820 -0.125 0.000 1.940 94 A HA -0.213 4.108 4.320 0.002 0.000 0.219 94 A C 1.924 179.367 177.584 -0.236 0.000 1.176 94 A CA 1.821 53.670 52.037 -0.313 0.000 0.631 94 A CB -0.641 17.882 19.000 -0.795 0.000 0.814 94 A HN 0.573 nan 8.150 nan 0.000 0.446 95 N N 0.124 118.755 118.700 -0.116 0.000 2.188 95 N HA -0.106 4.635 4.740 0.002 0.000 0.184 95 N C 1.734 177.237 175.510 -0.012 0.000 1.018 95 N CA 1.510 54.560 53.050 0.000 0.000 0.858 95 N CB -0.491 38.008 38.487 0.020 0.000 0.989 95 N HN 0.286 nan 8.380 nan 0.000 0.426 96 V N 1.807 121.697 119.914 -0.039 0.000 2.261 96 V HA -0.194 3.928 4.120 0.002 0.000 0.246 96 V C 2.423 178.533 176.094 0.026 0.000 1.047 96 V CA 1.329 63.610 62.300 -0.032 0.000 1.015 96 V CB -0.552 31.209 31.823 -0.102 0.000 0.642 96 V HN 0.196 nan 8.190 nan 0.000 0.446 97 L N 0.635 121.885 121.223 0.044 0.000 2.027 97 L HA -0.134 4.207 4.340 0.002 0.000 0.206 97 L C 2.634 179.528 176.870 0.041 0.000 1.074 97 L CA 1.982 56.855 54.840 0.054 0.000 0.745 97 L CB -0.652 41.434 42.059 0.045 0.000 0.898 97 L HN 0.533 nan 8.230 nan 0.000 0.433 98 S N -1.108 114.614 115.700 0.036 0.000 2.439 98 S HA 0.059 4.530 4.470 0.002 0.000 0.224 98 S C 1.749 176.384 174.600 0.058 0.000 1.029 98 S CA 0.403 58.642 58.200 0.065 0.000 0.946 98 S CB -0.271 63.003 63.200 0.123 0.000 0.797 98 S HN 0.377 nan 8.310 nan 0.000 0.504 99 G N 1.477 110.306 108.800 0.048 0.000 2.695 99 G HA2 0.413 4.374 3.960 0.002 0.000 0.219 99 G HA3 0.413 4.374 3.960 0.002 0.000 0.219 99 G C 1.658 176.571 174.900 0.022 0.000 1.295 99 G CA 0.313 45.434 45.100 0.036 0.000 0.882 99 G HN 0.624 nan 8.290 nan 0.000 0.570 100 A N -0.280 122.548 122.820 0.012 0.000 1.940 100 A HA -0.099 4.222 4.320 0.002 0.000 0.219 100 A C 2.321 179.915 177.584 0.017 0.000 1.176 100 A CA 2.050 54.091 52.037 0.008 0.000 0.631 100 A CB -0.901 18.097 19.000 -0.004 0.000 0.814 100 A HN 0.427 nan 8.150 nan 0.000 0.446 101 C N -1.702 117.614 119.300 0.026 0.000 2.696 101 C HA 0.453 4.914 4.460 0.002 0.000 0.264 101 C C 1.977 176.982 174.990 0.024 0.000 1.288 101 C CA 0.002 59.038 59.018 0.029 0.000 1.717 101 C CB -0.943 26.824 27.740 0.044 0.000 1.893 101 C HN 1.069 nan 8.230 nan 0.000 0.577 102 G N 1.329 110.145 108.800 0.026 0.000 2.203 102 G HA2 -0.271 3.690 3.960 0.002 0.000 0.263 102 G HA3 -0.271 3.690 3.960 0.002 0.000 0.263 102 G C -0.007 174.910 174.900 0.029 0.000 1.012 102 G CA 0.073 45.188 45.100 0.025 0.000 0.749 102 G HN 0.570 nan 8.290 nan 0.000 0.512 103 L N -0.190 121.054 121.223 0.035 0.000 2.380 103 L HA 0.414 4.755 4.340 0.002 0.000 0.273 103 L C 0.912 177.810 176.870 0.047 0.000 1.138 103 L CA -0.076 54.787 54.840 0.038 0.000 0.832 103 L CB 0.847 42.930 42.059 0.040 0.000 1.124 103 L HN 0.278 nan 8.230 nan 0.000 0.454 104 Q N 2.261 122.087 119.800 0.044 0.000 2.301 104 Q HA 0.377 4.718 4.340 0.002 0.000 0.267 104 Q C -0.513 175.522 176.000 0.057 0.000 1.035 104 Q CA -1.066 54.766 55.803 0.049 0.000 0.856 104 Q CB 2.214 30.974 28.738 0.036 0.000 1.337 104 Q HN 0.395 nan 8.270 nan 0.000 0.450 105 R N 0.267 120.806 120.500 0.065 0.000 2.481 105 R HA -0.084 4.258 4.340 0.002 0.000 0.291 105 R C 0.635 176.974 176.300 0.065 0.000 0.934 105 R CA 1.815 57.959 56.100 0.074 0.000 1.116 105 R CB -0.421 29.917 30.300 0.063 0.000 0.895 105 R HN 0.978 nan 8.270 nan 0.000 0.410 106 G N 3.063 111.910 108.800 0.079 0.000 2.234 106 G HA2 -0.238 3.723 3.960 0.002 0.000 0.235 106 G HA3 -0.238 3.723 3.960 0.002 0.000 0.235 106 G C -0.315 174.610 174.900 0.042 0.000 0.997 106 G CA 0.132 45.269 45.100 0.061 0.000 0.623 106 G HN 0.676 nan 8.290 nan 0.000 0.514 107 D N 1.088 121.514 120.400 0.044 0.000 2.443 107 D HA 0.443 5.084 4.640 0.002 0.000 0.239 107 D C 1.015 177.333 176.300 0.030 0.000 1.136 107 D CA 0.288 54.307 54.000 0.032 0.000 0.879 107 D CB 0.447 41.266 40.800 0.033 0.000 1.195 107 D HN 0.425 nan 8.370 nan 0.000 0.443 108 R N 0.843 121.354 120.500 0.018 0.000 2.312 108 R HA 0.531 4.873 4.340 0.002 0.000 0.311 108 R C -0.850 175.464 176.300 0.022 0.000 1.004 108 R CA -0.753 55.355 56.100 0.013 0.000 0.902 108 R CB 1.346 31.651 30.300 0.008 0.000 1.073 108 R HN 0.112 nan 8.270 nan 0.000 0.457 109 V N 2.625 122.556 119.914 0.028 0.000 2.409 109 V HA 0.376 4.497 4.120 0.002 0.000 0.290 109 V C 0.038 176.154 176.094 0.036 0.000 1.017 109 V CA -1.070 61.248 62.300 0.031 0.000 0.841 109 V CB 1.527 33.369 31.823 0.032 0.000 1.003 109 V HN 0.930 nan 8.190 nan 0.000 0.426 110 A N 4.894 127.737 122.820 0.039 0.000 2.450 110 A HA 0.623 4.944 4.320 0.002 0.000 0.255 110 A C -0.227 177.379 177.584 0.036 0.000 1.096 110 A CA -0.061 52.006 52.037 0.050 0.000 0.778 110 A CB 0.394 19.425 19.000 0.051 0.000 1.031 110 A HN 0.785 nan 8.150 nan 0.000 0.494 111 V N 3.751 123.689 119.914 0.040 0.000 2.407 111 V HA 0.418 4.540 4.120 0.002 0.000 0.291 111 V C -0.523 175.630 176.094 0.098 0.000 1.018 111 V CA -0.371 61.939 62.300 0.017 0.000 0.842 111 V CB 1.546 33.313 31.823 -0.093 0.000 0.996 111 V HN 0.619 nan 8.190 nan 0.000 0.426 112 V N 7.006 126.976 119.914 0.093 0.000 2.383 112 V HA 0.502 4.624 4.120 0.002 0.000 0.264 112 V C -0.455 175.688 176.094 0.083 0.000 1.001 112 V CA -0.144 62.215 62.300 0.099 0.000 0.828 112 V CB 0.965 32.837 31.823 0.082 0.000 1.069 112 V HN 0.665 nan 8.190 nan 0.000 0.451 113 L N 5.440 126.735 121.223 0.121 0.000 2.371 113 L HA 0.681 5.023 4.340 0.002 0.000 0.262 113 L C -2.227 174.670 176.870 0.045 0.000 1.006 113 L CA -1.871 53.028 54.840 0.099 0.000 0.818 113 L CB 3.483 45.641 42.059 0.166 0.000 1.354 113 L HN 0.285 nan 8.230 nan 0.000 0.415 114 P HA 0.109 nan 4.420 nan 0.000 0.286 114 P C -0.834 176.522 177.300 0.093 0.000 1.293 114 P CA -0.505 62.624 63.100 0.048 0.000 0.770 114 P CB 0.478 32.227 31.700 0.082 0.000 1.206 115 R N 0.053 120.650 120.500 0.161 0.000 3.710 115 R HA 0.247 4.589 4.340 0.002 0.000 0.201 115 R C -0.003 176.586 176.300 0.482 0.000 1.641 115 R CA -0.236 56.061 56.100 0.328 0.000 1.390 115 R CB -0.889 29.588 30.300 0.294 0.000 1.341 115 R HN 0.289 nan 8.270 nan 0.000 0.728 116 V N -1.509 118.628 119.914 0.371 0.000 2.864 116 V HA 0.447 4.568 4.120 0.002 0.000 0.314 116 V C -2.222 173.913 176.094 0.068 0.000 1.073 116 V CA -2.600 59.721 62.300 0.036 0.000 0.956 116 V CB 2.233 34.030 31.823 -0.043 0.000 1.023 116 V HN 0.152 nan 8.190 nan 0.000 0.435 117 P HA -0.099 nan 4.420 nan 0.000 0.218 117 P C 1.097 178.424 177.300 0.044 0.000 1.146 117 P CA 1.357 64.343 63.100 -0.190 0.000 0.813 117 P CB 0.226 31.692 31.700 -0.390 0.000 0.778 118 E N -2.259 117.960 120.200 0.032 0.000 2.338 118 E HA -0.160 4.192 4.350 0.002 0.000 0.197 118 E C 1.572 178.151 176.600 -0.035 0.000 1.007 118 E CA 0.640 57.041 56.400 0.002 0.000 0.849 118 E CB -0.842 28.818 29.700 -0.067 0.000 0.774 118 E HN 0.395 nan 8.360 nan 0.000 0.506 119 W N 0.024 121.291 121.300 -0.056 0.000 2.354 119 W HA -0.149 4.512 4.660 0.002 0.000 0.315 119 W C 1.509 177.866 176.519 -0.270 0.000 1.206 119 W CA 1.370 58.574 57.345 -0.234 0.000 1.290 119 W CB -0.204 29.019 29.460 -0.396 0.000 1.152 119 W HN 0.089 nan 8.180 nan 0.000 0.489 120 W N 0.156 121.546 121.300 0.151 0.000 2.358 120 W HA -0.178 4.484 4.660 0.002 0.000 0.303 120 W C 2.084 178.527 176.519 -0.126 0.000 1.208 120 W CA 1.091 58.478 57.345 0.069 0.000 1.274 120 W CB -1.159 28.427 29.460 0.209 0.000 1.138 120 W HN -0.014 nan 8.180 nan 0.000 0.515 121 L N -0.451 120.796 121.223 0.042 0.000 2.046 121 L HA -0.223 4.119 4.340 0.002 0.000 0.208 121 L C 2.310 179.129 176.870 -0.085 0.000 1.077 121 L CA 0.887 55.713 54.840 -0.024 0.000 0.747 121 L CB -1.380 40.699 42.059 0.034 0.000 0.896 121 L HN -0.234 nan 8.230 nan 0.000 0.432 122 V N -0.111 119.670 119.914 -0.221 0.000 2.427 122 V HA -0.248 3.873 4.120 0.002 0.000 0.248 122 V C 2.429 178.276 176.094 -0.412 0.000 1.051 122 V CA 1.255 63.371 62.300 -0.306 0.000 1.048 122 V CB -0.280 31.248 31.823 -0.492 0.000 0.666 122 V HN 0.264 nan 8.190 nan 0.000 0.456 123 I N -0.334 119.821 120.570 -0.692 0.000 2.179 123 I HA -0.207 3.964 4.170 0.002 0.000 0.242 123 I C 2.375 178.192 176.117 -0.499 0.000 1.088 123 I CA 1.690 62.439 61.300 -0.918 0.000 1.357 123 I CB -1.152 35.978 38.000 -1.450 0.000 1.051 123 I HN 0.264 nan 8.210 nan 0.000 0.409 124 L N 0.481 121.550 121.223 -0.255 0.000 2.042 124 L HA -0.160 4.181 4.340 0.002 0.000 0.210 124 L C 2.675 179.531 176.870 -0.024 0.000 1.076 124 L CA 1.581 56.403 54.840 -0.031 0.000 0.749 124 L CB -1.156 40.941 42.059 0.063 0.000 0.893 124 L HN 0.303 nan 8.230 nan 0.000 0.432 125 G N -0.758 108.001 108.800 -0.069 0.000 2.446 125 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 125 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 125 G C 1.628 176.502 174.900 -0.044 0.000 1.168 125 G CA 1.032 46.092 45.100 -0.067 0.000 0.771 125 G HN 0.415 nan 8.290 nan 0.000 0.551 126 C N 0.320 119.604 119.300 -0.027 0.000 2.413 126 C HA 0.011 4.472 4.460 0.002 0.000 0.276 126 C C 2.849 177.955 174.990 0.192 0.000 1.236 126 C CA 0.556 59.623 59.018 0.081 0.000 1.735 126 C CB -1.042 26.779 27.740 0.135 0.000 2.031 126 C HN 0.483 nan 8.230 nan 0.000 0.474 127 I N 0.504 121.199 120.570 0.208 0.000 2.163 127 I HA -0.255 3.916 4.170 0.002 0.000 0.243 127 I C 2.811 179.105 176.117 0.296 0.000 1.085 127 I CA 1.656 63.179 61.300 0.373 0.000 1.347 127 I CB -0.530 37.685 38.000 0.358 0.000 1.044 127 I HN 0.336 nan 8.210 nan 0.000 0.408 128 R N 0.622 121.222 120.500 0.167 0.000 2.091 128 R HA -0.141 4.200 4.340 0.002 0.000 0.238 128 R C 2.038 178.458 176.300 0.202 0.000 1.136 128 R CA 1.622 57.808 56.100 0.144 0.000 0.959 128 R CB -0.400 29.917 30.300 0.029 0.000 0.856 128 R HN 0.376 nan 8.270 nan 0.000 0.437 129 A N -0.059 122.822 122.820 0.101 0.000 2.307 129 A HA 0.260 4.581 4.320 0.002 0.000 0.218 129 A C 1.158 178.841 177.584 0.166 0.000 1.228 129 A CA 0.495 52.619 52.037 0.144 0.000 0.857 129 A CB 0.003 19.021 19.000 0.031 0.000 0.897 129 A HN 0.433 nan 8.150 nan 0.000 0.495 130 G N -0.368 108.551 108.800 0.199 0.000 2.249 130 G HA2 -0.225 3.736 3.960 0.002 0.000 0.273 130 G HA3 -0.225 3.736 3.960 0.002 0.000 0.273 130 G C -0.058 174.980 174.900 0.231 0.000 1.036 130 G CA 0.587 45.826 45.100 0.232 0.000 0.824 130 G HN 0.500 nan 8.290 nan 0.000 0.504 131 L N -0.449 120.904 121.223 0.216 0.000 2.322 131 L HA 0.585 4.926 4.340 0.002 0.000 0.279 131 L C 0.915 177.874 176.870 0.147 0.000 1.036 131 L CA -1.183 53.748 54.840 0.152 0.000 0.807 131 L CB 1.559 43.686 42.059 0.114 0.000 1.226 131 L HN 0.011 nan 8.230 nan 0.000 0.433 132 I N 3.351 123.954 120.570 0.055 0.000 2.308 132 I HA 0.109 4.280 4.170 0.002 0.000 0.293 132 I C -0.093 175.989 176.117 -0.059 0.000 1.078 132 I CA -0.272 60.982 61.300 -0.077 0.000 1.292 132 I CB 0.058 38.002 38.000 -0.094 0.000 1.423 132 I HN 0.343 nan 8.210 nan 0.000 0.493 133 F N 5.855 125.747 119.950 -0.096 0.000 2.384 133 F HA 0.680 5.208 4.527 0.002 0.000 0.338 133 F C -0.163 175.531 175.800 -0.176 0.000 1.103 133 F CA -0.998 56.916 58.000 -0.144 0.000 1.157 133 F CB 0.515 39.391 39.000 -0.208 0.000 1.167 133 F HN 0.225 nan 8.300 nan 0.000 0.529 134 M N 4.392 123.992 119.600 0.000 0.000 1.986 134 M HA 0.329 4.810 4.480 0.002 0.000 0.247 134 M C -2.846 173.455 176.300 0.002 0.000 0.851 134 M CA -1.496 53.760 55.300 -0.074 0.000 0.785 134 M CB 1.316 33.945 32.600 0.048 0.000 1.554 134 M HN 0.332 nan 8.290 nan 0.000 0.361 135 P HA 0.358 nan 4.420 nan 0.000 0.271 135 P C -0.006 177.394 177.300 0.166 0.000 1.216 135 P CA 0.019 63.198 63.100 0.133 0.000 0.776 135 P CB 1.073 32.952 31.700 0.299 0.000 0.881 136 G N 0.134 109.041 108.800 0.178 0.000 2.694 136 G HA2 0.497 4.458 3.960 0.002 0.000 0.290 136 G HA3 0.497 4.458 3.960 0.002 0.000 0.290 136 G C -1.255 173.721 174.900 0.126 0.000 1.386 136 G CA -0.465 44.737 45.100 0.170 0.000 0.872 136 G HN 0.434 nan 8.290 nan 0.000 0.475 137 T N -0.057 114.577 114.554 0.132 0.000 2.897 137 T HA 0.249 4.601 4.350 0.002 0.000 0.294 137 T C 1.975 176.716 174.700 0.068 0.000 1.004 137 T CA -0.144 62.003 62.100 0.078 0.000 1.106 137 T CB 0.287 69.242 68.868 0.144 0.000 0.949 137 T HN 0.696 nan 8.240 nan 0.000 0.520 138 I N 2.301 122.888 120.570 0.029 0.000 3.083 138 I HA -0.035 4.136 4.170 0.002 0.000 0.273 138 I C 1.890 178.028 176.117 0.035 0.000 1.297 138 I CA 0.824 62.142 61.300 0.029 0.000 1.452 138 I CB -0.356 37.652 38.000 0.013 0.000 1.078 138 I HN 0.647 nan 8.210 nan 0.000 0.484 139 Q N 0.931 120.765 119.800 0.056 0.000 2.436 139 Q HA 0.132 4.473 4.340 0.002 0.000 0.209 139 Q C 0.715 176.742 176.000 0.045 0.000 0.965 139 Q CA 0.357 56.196 55.803 0.059 0.000 0.910 139 Q CB 0.037 28.843 28.738 0.113 0.000 0.980 139 Q HN 0.591 nan 8.270 nan 0.000 0.491 140 M N 1.482 121.117 119.600 0.058 0.000 2.248 140 M HA 0.019 4.501 4.480 0.002 0.000 0.345 140 M C 0.150 176.454 176.300 0.006 0.000 1.243 140 M CA 0.585 55.905 55.300 0.034 0.000 1.090 140 M CB 0.446 33.074 32.600 0.048 0.000 1.683 140 M HN -0.186 nan 8.290 nan 0.000 0.450 141 K N 1.025 121.415 120.400 -0.018 0.000 2.177 141 K HA 0.281 4.603 4.320 0.002 0.000 0.238 141 K C 1.164 177.761 176.600 -0.006 0.000 1.015 141 K CA -0.165 56.109 56.287 -0.022 0.000 0.922 141 K CB 0.806 33.276 32.500 -0.050 0.000 1.127 141 K HN 0.762 nan 8.250 nan 0.000 0.469 142 S N -0.346 115.355 115.700 0.001 0.000 2.383 142 S HA -0.166 4.305 4.470 0.002 0.000 0.229 142 S C 1.708 176.318 174.600 0.016 0.000 1.030 142 S CA 1.974 60.185 58.200 0.017 0.000 1.002 142 S CB -0.548 62.665 63.200 0.021 0.000 0.829 142 S HN 0.581 nan 8.310 nan 0.000 0.467 143 T N 2.411 116.967 114.554 0.002 0.000 2.777 143 T HA -0.077 4.275 4.350 0.002 0.000 0.266 143 T C 1.415 176.126 174.700 0.018 0.000 1.040 143 T CA 1.485 63.590 62.100 0.008 0.000 1.141 143 T CB -0.596 68.263 68.868 -0.016 0.000 0.868 143 T HN 0.470 nan 8.240 nan 0.000 0.444 144 D N 1.096 121.491 120.400 -0.009 0.000 2.123 144 D HA -0.037 4.604 4.640 0.002 0.000 0.196 144 D C 2.079 178.386 176.300 0.012 0.000 0.992 144 D CA 0.895 54.891 54.000 -0.007 0.000 0.833 144 D CB -0.339 40.448 40.800 -0.021 0.000 0.954 144 D HN 0.361 nan 8.370 nan 0.000 0.455 145 I N 0.456 121.031 120.570 0.008 0.000 2.252 145 I HA -0.231 3.941 4.170 0.002 0.000 0.245 145 I C 2.390 178.508 176.117 0.001 0.000 1.102 145 I CA 0.471 61.771 61.300 -0.000 0.000 1.385 145 I CB -0.082 37.935 38.000 0.028 0.000 1.064 145 I HN -0.027 nan 8.210 nan 0.000 0.414 146 L N -0.017 121.223 121.223 0.030 0.000 2.046 146 L HA -0.265 4.077 4.340 0.002 0.000 0.208 146 L C 2.473 179.369 176.870 0.043 0.000 1.077 146 L CA 1.848 56.708 54.840 0.033 0.000 0.747 146 L CB -0.933 41.153 42.059 0.044 0.000 0.896 146 L HN 0.257 nan 8.230 nan 0.000 0.432 147 Y N 0.526 120.793 120.300 -0.054 0.000 2.128 147 Y HA -0.291 4.260 4.550 0.002 0.000 0.284 147 Y C 2.661 178.512 175.900 -0.081 0.000 1.154 147 Y CA 2.181 60.251 58.100 -0.050 0.000 1.149 147 Y CB -0.194 38.229 38.460 -0.062 0.000 0.976 147 Y HN 0.166 nan 8.280 nan 0.000 0.505 148 R N -0.346 120.020 120.500 -0.223 0.000 2.073 148 R HA -0.065 4.277 4.340 0.002 0.000 0.229 148 R C 2.344 178.559 176.300 -0.141 0.000 1.120 148 R CA 1.552 57.360 56.100 -0.487 0.000 0.967 148 R CB -0.421 29.438 30.300 -0.735 0.000 0.862 148 R HN 0.367 nan 8.270 nan 0.000 0.436 149 L N 0.602 121.776 121.223 -0.083 0.000 2.083 149 L HA -0.199 4.143 4.340 0.002 0.000 0.209 149 L C 2.471 179.328 176.870 -0.022 0.000 1.083 149 L CA 1.434 56.260 54.840 -0.024 0.000 0.752 149 L CB -0.376 41.673 42.059 -0.017 0.000 0.899 149 L HN 0.281 nan 8.230 nan 0.000 0.433 150 Q N -0.888 118.883 119.800 -0.049 0.000 2.049 150 Q HA -0.132 4.210 4.340 0.002 0.000 0.198 150 Q C 2.423 178.388 176.000 -0.059 0.000 0.971 150 Q CA 1.105 56.881 55.803 -0.045 0.000 0.833 150 Q CB -0.016 28.700 28.738 -0.037 0.000 0.896 150 Q HN 0.432 nan 8.270 nan 0.000 0.434 151 M N 0.598 120.124 119.600 -0.124 0.000 2.080 151 M HA -0.162 4.320 4.480 0.002 0.000 0.260 151 M C 2.419 178.720 176.300 0.003 0.000 1.068 151 M CA 1.842 57.083 55.300 -0.099 0.000 1.109 151 M CB -0.825 31.665 32.600 -0.183 0.000 1.342 151 M HN 0.220 nan 8.290 nan 0.000 0.405 152 S N -0.543 115.204 115.700 0.079 0.000 2.489 152 S HA -0.024 4.448 4.470 0.002 0.000 0.228 152 S C 0.686 175.303 174.600 0.028 0.000 0.995 152 S CA 0.166 58.412 58.200 0.077 0.000 0.934 152 S CB -0.342 62.960 63.200 0.170 0.000 0.771 152 S HN 0.474 nan 8.310 nan 0.000 0.522 153 K N 1.200 121.609 120.400 0.014 0.000 3.278 153 K HA -0.151 4.171 4.320 0.002 0.000 0.270 153 K C 0.127 176.732 176.600 0.008 0.000 0.955 153 K CA 0.195 56.485 56.287 0.004 0.000 0.723 153 K CB -2.469 30.030 32.500 -0.002 0.000 1.382 153 K HN 0.645 nan 8.250 nan 0.000 0.461 154 A N 1.030 123.860 122.820 0.016 0.000 2.511 154 A HA 0.094 4.416 4.320 0.002 0.000 0.242 154 A C 1.105 178.689 177.584 0.000 0.000 1.069 154 A CA 0.199 52.245 52.037 0.016 0.000 0.763 154 A CB 0.426 19.441 19.000 0.025 0.000 1.001 154 A HN 0.356 nan 8.150 nan 0.000 0.498 155 K N 0.734 121.135 120.400 0.001 0.000 2.243 155 K HA 0.316 4.637 4.320 0.002 0.000 0.201 155 K C 0.531 177.121 176.600 -0.016 0.000 1.051 155 K CA 1.399 57.681 56.287 -0.007 0.000 0.970 155 K CB 0.233 32.735 32.500 0.002 0.000 0.755 155 K HN 0.849 nan 8.250 nan 0.000 0.465 156 A N 0.051 122.866 122.820 -0.008 0.000 2.539 156 A HA 0.705 5.027 4.320 0.002 0.000 0.296 156 A C -1.583 175.998 177.584 -0.004 0.000 1.073 156 A CA -0.660 51.369 52.037 -0.013 0.000 0.700 156 A CB 1.193 20.197 19.000 0.007 0.000 1.296 156 A HN 0.129 nan 8.150 nan 0.000 0.405 157 I N 1.246 121.813 120.570 -0.006 0.000 2.582 157 I HA 0.626 4.797 4.170 0.002 0.000 0.292 157 I C -1.506 174.669 176.117 0.097 0.000 1.066 157 I CA -0.854 60.472 61.300 0.044 0.000 1.053 157 I CB 2.096 40.132 38.000 0.060 0.000 1.241 157 I HN 0.398 nan 8.210 nan 0.000 0.421 158 V N 7.175 127.136 119.914 0.078 0.000 2.357 158 V HA 0.889 5.010 4.120 0.002 0.000 0.284 158 V C 0.066 176.207 176.094 0.078 0.000 1.018 158 V CA -0.284 62.050 62.300 0.057 0.000 0.841 158 V CB 0.772 32.528 31.823 -0.111 0.000 0.991 158 V HN 0.821 nan 8.190 nan 0.000 0.437 159 A N 3.564 126.463 122.820 0.132 0.000 2.566 159 A HA 1.020 5.341 4.320 0.002 0.000 0.292 159 A C -0.000 177.552 177.584 -0.053 0.000 1.112 159 A CA -0.092 51.984 52.037 0.065 0.000 0.707 159 A CB 1.946 21.028 19.000 0.137 0.000 1.302 159 A HN 1.028 nan 8.150 nan 0.000 0.409 160 G N -1.161 107.592 108.800 -0.079 0.000 3.016 160 G HA2 0.487 4.448 3.960 0.002 0.000 0.270 160 G HA3 0.487 4.448 3.960 0.002 0.000 0.270 160 G C -0.411 174.392 174.900 -0.160 0.000 1.352 160 G CA -0.145 44.893 45.100 -0.103 0.000 1.060 160 G HN 0.486 nan 8.290 nan 0.000 0.538 161 D N -0.339 119.988 120.400 -0.123 0.000 2.263 161 D HA -0.067 4.574 4.640 0.002 0.000 0.208 161 D C 2.099 178.344 176.300 -0.092 0.000 0.971 161 D CA 0.910 54.833 54.000 -0.128 0.000 0.867 161 D CB 0.211 40.966 40.800 -0.076 0.000 0.929 161 D HN 0.442 nan 8.370 nan 0.000 0.492 162 E N -0.047 120.119 120.200 -0.056 0.000 2.153 162 E HA -0.111 4.241 4.350 0.002 0.000 0.194 162 E C 2.009 178.590 176.600 -0.031 0.000 0.988 162 E CA 0.755 57.138 56.400 -0.030 0.000 0.811 162 E CB 0.089 29.785 29.700 -0.007 0.000 0.746 162 E HN 0.336 nan 8.360 nan 0.000 0.466 163 V N -1.995 117.893 119.914 -0.043 0.000 3.432 163 V HA 0.150 4.272 4.120 0.002 0.000 0.298 163 V C 1.508 177.589 176.094 -0.020 0.000 1.464 163 V CA -0.146 62.146 62.300 -0.012 0.000 1.046 163 V CB -0.415 31.424 31.823 0.028 0.000 0.887 163 V HN 0.138 nan 8.190 nan 0.000 0.441 164 I N 0.150 120.631 120.570 -0.147 0.000 2.194 164 I HA -0.229 3.943 4.170 0.002 0.000 0.246 164 I C 2.418 178.548 176.117 0.022 0.000 1.093 164 I CA 2.234 63.381 61.300 -0.255 0.000 1.355 164 I CB -1.361 36.245 38.000 -0.656 0.000 1.046 164 I HN 0.404 nan 8.210 nan 0.000 0.413 165 Q N 0.372 120.171 119.800 -0.002 0.000 2.083 165 Q HA -0.159 4.182 4.340 0.002 0.000 0.198 165 Q C 2.223 178.266 176.000 0.072 0.000 0.969 165 Q CA 1.207 57.036 55.803 0.043 0.000 0.838 165 Q CB 0.035 28.779 28.738 0.011 0.000 0.900 165 Q HN 0.541 nan 8.270 nan 0.000 0.436 166 E N -0.308 119.927 120.200 0.058 0.000 2.077 166 E HA -0.151 4.201 4.350 0.002 0.000 0.193 166 E C 2.124 178.779 176.600 0.092 0.000 0.989 166 E CA 1.146 57.581 56.400 0.058 0.000 0.800 166 E CB -0.169 29.555 29.700 0.040 0.000 0.746 166 E HN 0.241 nan 8.360 nan 0.000 0.452 167 V N 2.207 122.211 119.914 0.150 0.000 2.295 167 V HA -0.232 3.889 4.120 0.002 0.000 0.246 167 V C 1.812 178.014 176.094 0.181 0.000 1.049 167 V CA 2.049 64.469 62.300 0.200 0.000 1.024 167 V CB -0.504 31.550 31.823 0.385 0.000 0.648 167 V HN 0.093 nan 8.190 nan 0.000 0.447 168 D N -0.292 120.254 120.400 0.243 0.000 2.218 168 D HA -0.122 4.519 4.640 0.002 0.000 0.204 168 D C 2.243 178.604 176.300 0.101 0.000 0.976 168 D CA 1.437 55.547 54.000 0.184 0.000 0.853 168 D CB -0.353 40.596 40.800 0.249 0.000 0.939 168 D HN 0.362 nan 8.370 nan 0.000 0.481 169 T N -0.148 114.457 114.554 0.085 0.000 2.803 169 T HA -0.107 4.245 4.350 0.002 0.000 0.269 169 T C 1.867 176.593 174.700 0.043 0.000 1.052 169 T CA 1.547 63.680 62.100 0.056 0.000 1.136 169 T CB 0.108 69.004 68.868 0.046 0.000 0.864 169 T HN 0.212 nan 8.240 nan 0.000 0.467 170 V N -2.068 117.873 119.914 0.045 0.000 3.502 170 V HA 0.654 4.775 4.120 0.002 0.000 0.288 170 V C 2.189 178.293 176.094 0.017 0.000 1.461 170 V CA 0.327 62.645 62.300 0.030 0.000 1.029 170 V CB -0.453 31.389 31.823 0.031 0.000 0.843 170 V HN 0.265 nan 8.190 nan 0.000 0.438 171 A N 2.265 125.094 122.820 0.014 0.000 2.019 171 A HA -0.137 4.184 4.320 0.002 0.000 0.219 171 A C 2.468 180.035 177.584 -0.028 0.000 1.164 171 A CA 2.337 54.362 52.037 -0.021 0.000 0.644 171 A CB -0.798 18.166 19.000 -0.059 0.000 0.805 171 A HN 1.037 nan 8.150 nan 0.000 0.449 172 S N 0.141 115.832 115.700 -0.014 0.000 2.419 172 S HA -0.154 4.317 4.470 0.002 0.000 0.233 172 S C 1.268 175.863 174.600 -0.009 0.000 1.016 172 S CA 1.298 59.490 58.200 -0.014 0.000 0.974 172 S CB -0.451 62.748 63.200 -0.003 0.000 0.786 172 S HN 0.702 nan 8.310 nan 0.000 0.492 173 E N -0.042 120.157 120.200 -0.003 0.000 2.494 173 E HA 0.131 4.483 4.350 0.002 0.000 0.193 173 E C -0.536 176.062 176.600 -0.004 0.000 1.074 173 E CA -0.157 56.244 56.400 0.001 0.000 0.867 173 E CB -0.029 29.676 29.700 0.009 0.000 0.924 173 E HN 0.473 nan 8.360 nan 0.000 0.502 174 C N 2.559 121.852 119.300 -0.012 0.000 2.439 174 C HA 0.210 4.671 4.460 0.002 0.000 0.298 174 C C -1.023 173.954 174.990 -0.022 0.000 1.094 174 C CA -1.464 57.544 59.018 -0.017 0.000 1.609 174 C CB 0.116 27.843 27.740 -0.022 0.000 1.723 174 C HN 0.308 nan 8.230 nan 0.000 0.423 175 P HA -0.095 nan 4.420 nan 0.000 0.218 175 P C 1.447 178.736 177.300 -0.019 0.000 1.149 175 P CA 1.348 64.438 63.100 -0.017 0.000 0.817 175 P CB 0.247 31.940 31.700 -0.011 0.000 0.785 176 S N -0.449 115.240 115.700 -0.017 0.000 2.428 176 S HA -0.032 4.439 4.470 0.002 0.000 0.230 176 S C 0.978 175.563 174.600 -0.024 0.000 1.014 176 S CA -0.066 58.124 58.200 -0.016 0.000 0.957 176 S CB -0.790 62.403 63.200 -0.010 0.000 0.784 176 S HN 0.074 nan 8.310 nan 0.000 0.499 177 L N 2.676 123.879 121.223 -0.033 0.000 2.530 177 L HA 0.194 4.535 4.340 0.002 0.000 0.273 177 L C 1.062 177.893 176.870 -0.066 0.000 1.141 177 L CA 0.363 55.172 54.840 -0.051 0.000 0.905 177 L CB 0.370 42.390 42.059 -0.066 0.000 1.202 177 L HN -0.015 nan 8.230 nan 0.000 0.473 178 R N 4.322 124.785 120.500 -0.061 0.000 2.257 178 R HA 0.320 4.662 4.340 0.002 0.000 0.195 178 R C -0.209 176.042 176.300 -0.082 0.000 0.921 178 R CA 0.001 56.063 56.100 -0.062 0.000 1.069 178 R CB 0.537 30.816 30.300 -0.036 0.000 1.115 178 R HN 0.502 nan 8.270 nan 0.000 0.571 179 I N 2.617 123.137 120.570 -0.083 0.000 2.406 179 I HA 0.313 4.485 4.170 0.002 0.000 0.290 179 I C -0.984 175.045 176.117 -0.147 0.000 0.999 179 I CA -0.652 60.597 61.300 -0.085 0.000 1.124 179 I CB 1.822 39.807 38.000 -0.025 0.000 1.289 179 I HN 0.074 nan 8.210 nan 0.000 0.441 180 K N 7.299 127.554 120.400 -0.241 0.000 2.425 180 K HA 0.605 4.926 4.320 0.002 0.000 0.259 180 K C -1.026 175.571 176.600 -0.006 0.000 0.978 180 K CA -0.616 55.424 56.287 -0.413 0.000 0.883 180 K CB 2.256 33.982 32.500 -1.290 0.000 1.110 180 K HN 0.425 nan 8.250 nan 0.000 0.436 181 L N 4.103 125.462 121.223 0.228 0.000 2.287 181 L HA 0.401 4.742 4.340 0.002 0.000 0.287 181 L C -0.860 176.291 176.870 0.469 0.000 1.022 181 L CA -1.078 53.968 54.840 0.344 0.000 0.814 181 L CB 1.191 43.406 42.059 0.259 0.000 1.217 181 L HN 0.405 nan 8.230 nan 0.000 0.420 182 L N 5.045 126.530 121.223 0.435 0.000 2.307 182 L HA 0.549 4.890 4.340 0.002 0.000 0.284 182 L C -0.704 176.249 176.870 0.137 0.000 1.023 182 L CA -0.260 54.688 54.840 0.180 0.000 0.810 182 L CB 1.818 43.868 42.059 -0.015 0.000 1.231 182 L HN 0.242 nan 8.230 nan 0.000 0.423 183 V N 4.823 124.761 119.914 0.040 0.000 2.318 183 V HA 0.751 4.872 4.120 0.002 0.000 0.271 183 V C 0.076 176.175 176.094 0.009 0.000 1.030 183 V CA -0.057 62.275 62.300 0.053 0.000 0.844 183 V CB 0.443 32.246 31.823 -0.033 0.000 1.015 183 V HN 0.873 nan 8.190 nan 0.000 0.460 184 S N 2.625 118.344 115.700 0.032 0.000 2.597 184 S HA 0.341 4.813 4.470 0.002 0.000 0.274 184 S C 0.303 174.915 174.600 0.020 0.000 1.132 184 S CA -0.539 57.661 58.200 0.001 0.000 0.835 184 S CB 1.953 65.124 63.200 -0.048 0.000 1.092 184 S HN 0.637 nan 8.310 nan 0.000 0.457 185 E N 1.208 121.416 120.200 0.014 0.000 2.274 185 E HA 0.081 4.432 4.350 0.002 0.000 0.194 185 E C -0.062 176.544 176.600 0.010 0.000 0.996 185 E CA 0.863 57.273 56.400 0.017 0.000 0.840 185 E CB -0.009 29.703 29.700 0.020 0.000 0.772 185 E HN 0.429 nan 8.360 nan 0.000 0.491 186 K N 0.441 120.838 120.400 -0.004 0.000 2.098 186 K HA 0.345 4.666 4.320 0.002 0.000 0.261 186 K C 0.109 176.706 176.600 -0.005 0.000 0.987 186 K CA -0.281 56.001 56.287 -0.010 0.000 0.916 186 K CB 1.451 33.933 32.500 -0.030 0.000 1.039 186 K HN -0.215 nan 8.250 nan 0.000 0.455 187 S N 0.392 116.096 115.700 0.008 0.000 2.651 187 S HA 0.494 4.966 4.470 0.002 0.000 0.291 187 S C -0.890 173.723 174.600 0.022 0.000 1.141 187 S CA -0.690 57.527 58.200 0.028 0.000 1.027 187 S CB 0.829 64.054 63.200 0.043 0.000 1.043 187 S HN 0.573 nan 8.310 nan 0.000 0.530 188 C N 1.301 120.638 119.300 0.062 0.000 2.701 188 C HA 0.610 5.072 4.460 0.002 0.000 0.336 188 C C 0.314 175.431 174.990 0.211 0.000 1.123 188 C CA -1.455 57.616 59.018 0.089 0.000 1.326 188 C CB 0.593 28.312 27.740 -0.035 0.000 1.833 188 C HN 1.005 nan 8.230 nan 0.000 0.473 189 D N 0.673 121.176 120.400 0.170 0.000 2.458 189 D HA 0.428 5.069 4.640 0.002 0.000 0.243 189 D C 1.360 177.789 176.300 0.215 0.000 1.146 189 D CA 1.029 55.121 54.000 0.154 0.000 0.877 189 D CB 0.193 41.053 40.800 0.099 0.000 1.176 189 D HN 2.032 nan 8.370 nan 0.000 0.461 190 G N 0.434 109.314 108.800 0.134 0.000 2.258 190 G HA2 -0.212 3.749 3.960 0.002 0.000 0.233 190 G HA3 -0.212 3.749 3.960 0.002 0.000 0.233 190 G C 0.146 174.995 174.900 -0.085 0.000 1.006 190 G CA 0.203 45.313 45.100 0.018 0.000 0.620 190 G HN 0.758 nan 8.290 nan 0.000 0.511 191 W N 1.438 122.753 121.300 0.025 0.000 2.520 191 W HA 0.766 5.427 4.660 0.002 0.000 0.323 191 W C 0.640 177.182 176.519 0.038 0.000 1.062 191 W CA -0.979 56.386 57.345 0.033 0.000 1.215 191 W CB 0.810 30.291 29.460 0.035 0.000 1.340 191 W HN 0.100 nan 8.180 nan 0.000 0.516 192 L N 3.397 124.769 121.223 0.247 0.000 2.417 192 L HA 0.176 4.517 4.340 0.002 0.000 0.268 192 L C 0.747 177.748 176.870 0.219 0.000 1.158 192 L CA -0.542 54.406 54.840 0.180 0.000 0.819 192 L CB 0.332 42.467 42.059 0.126 0.000 1.112 192 L HN 0.398 nan 8.230 nan 0.000 0.458 193 N N 1.840 120.629 118.700 0.149 0.000 2.482 193 N HA -0.013 4.729 4.740 0.002 0.000 0.242 193 N C 0.557 176.141 175.510 0.124 0.000 1.100 193 N CA -0.021 53.109 53.050 0.134 0.000 0.946 193 N CB 0.317 38.852 38.487 0.079 0.000 1.227 193 N HN 0.547 nan 8.380 nan 0.000 0.508 194 F N 4.455 124.442 119.950 0.061 0.000 2.091 194 F HA -0.187 4.341 4.527 0.002 0.000 0.299 194 F C 1.767 177.584 175.800 0.028 0.000 1.103 194 F CA 1.716 59.742 58.000 0.043 0.000 1.228 194 F CB 0.230 39.256 39.000 0.043 0.000 0.984 194 F HN 0.430 nan 8.300 nan 0.000 0.477 195 K N -0.147 120.308 120.400 0.092 0.000 2.097 195 K HA -0.188 4.133 4.320 0.002 0.000 0.206 195 K C 2.379 178.924 176.600 -0.092 0.000 1.049 195 K CA 1.569 57.859 56.287 0.005 0.000 0.933 195 K CB -0.280 32.275 32.500 0.092 0.000 0.717 195 K HN 0.107 nan 8.250 nan 0.000 0.442 196 K N 1.241 121.606 120.400 -0.059 0.000 2.062 196 K HA 0.005 4.326 4.320 0.002 0.000 0.205 196 K C 2.043 178.582 176.600 -0.103 0.000 1.051 196 K CA 0.729 56.981 56.287 -0.057 0.000 0.941 196 K CB -0.498 31.991 32.500 -0.018 0.000 0.719 196 K HN 0.193 nan 8.250 nan 0.000 0.440 197 L N 0.322 121.457 121.223 -0.146 0.000 2.083 197 L HA -0.068 4.274 4.340 0.002 0.000 0.209 197 L C 2.591 179.318 176.870 -0.239 0.000 1.083 197 L CA 1.207 55.946 54.840 -0.168 0.000 0.752 197 L CB -0.484 41.479 42.059 -0.160 0.000 0.899 197 L HN 0.240 nan 8.230 nan 0.000 0.433 198 L N 0.212 121.195 121.223 -0.401 0.000 2.017 198 L HA -0.225 4.116 4.340 0.002 0.000 0.208 198 L C 2.025 178.793 176.870 -0.171 0.000 1.073 198 L CA 1.923 56.542 54.840 -0.367 0.000 0.745 198 L CB -0.548 41.208 42.059 -0.506 0.000 0.894 198 L HN 0.212 nan 8.230 nan 0.000 0.432 199 N N -0.466 118.156 118.700 -0.130 0.000 2.244 199 N HA -0.164 4.577 4.740 0.002 0.000 0.183 199 N C 1.566 177.039 175.510 -0.061 0.000 1.016 199 N CA 1.351 54.358 53.050 -0.071 0.000 0.866 199 N CB -0.047 38.409 38.487 -0.052 0.000 0.980 199 N HN 0.489 nan 8.380 nan 0.000 0.430 200 E N -0.099 120.059 120.200 -0.070 0.000 2.358 200 E HA 0.075 4.426 4.350 0.002 0.000 0.195 200 E C 0.222 176.792 176.600 -0.050 0.000 1.010 200 E CA 0.062 56.430 56.400 -0.053 0.000 0.856 200 E CB 0.168 29.838 29.700 -0.050 0.000 0.795 200 E HN 0.321 nan 8.360 nan 0.000 0.504 201 A N 1.134 123.915 122.820 -0.065 0.000 2.304 201 A HA 0.275 4.597 4.320 0.002 0.000 0.271 201 A C 0.210 177.774 177.584 -0.035 0.000 1.091 201 A CA -0.396 51.609 52.037 -0.053 0.000 0.812 201 A CB 1.053 20.009 19.000 -0.074 0.000 1.056 201 A HN 0.070 nan 8.150 nan 0.000 0.489 202 S N -0.460 115.226 115.700 -0.024 0.000 2.562 202 S HA 0.224 4.695 4.470 0.002 0.000 0.281 202 S C 1.433 176.028 174.600 -0.009 0.000 1.333 202 S CA 0.238 58.427 58.200 -0.018 0.000 1.052 202 S CB 0.251 63.438 63.200 -0.022 0.000 0.884 202 S HN 1.158 nan 8.310 nan 0.000 0.506 203 T N 1.256 115.807 114.554 -0.005 0.000 3.148 203 T HA 0.145 4.496 4.350 0.002 0.000 0.253 203 T C 0.431 175.138 174.700 0.011 0.000 1.134 203 T CA 0.017 62.122 62.100 0.008 0.000 1.051 203 T CB -0.392 68.483 68.868 0.012 0.000 0.959 203 T HN 0.480 nan 8.240 nan 0.000 0.525 204 T N 2.839 117.387 114.554 -0.009 0.000 2.770 204 T HA 0.368 4.720 4.350 0.002 0.000 0.283 204 T C -1.074 173.592 174.700 -0.056 0.000 0.988 204 T CA -0.615 61.459 62.100 -0.044 0.000 0.957 204 T CB 0.972 69.785 68.868 -0.091 0.000 0.930 204 T HN 0.428 nan 8.240 nan 0.000 0.443 205 H N 2.569 121.558 119.070 -0.135 0.000 2.771 205 H HA 0.285 4.842 4.556 0.002 0.000 0.361 205 H C -1.075 174.198 175.328 -0.092 0.000 1.108 205 H CA -0.544 55.425 56.048 -0.133 0.000 1.201 205 H CB 1.201 30.939 29.762 -0.040 0.000 1.681 205 H HN 0.725 nan 8.280 nan 0.000 0.534 206 H N 3.308 122.068 119.070 -0.518 0.000 2.782 206 H HA 0.121 4.678 4.556 0.002 0.000 0.285 206 H C 0.274 175.384 175.328 -0.364 0.000 1.093 206 H CA -0.393 55.459 56.048 -0.326 0.000 1.410 206 H CB 0.598 30.219 29.762 -0.236 0.000 1.439 206 H HN 0.431 nan 8.280 nan 0.000 0.469 207 C N 5.261 124.593 119.300 0.054 0.000 2.596 207 C HA 0.016 4.477 4.460 0.002 0.000 0.414 207 C C 0.814 175.826 174.990 0.037 0.000 1.396 207 C CA -0.552 58.538 59.018 0.120 0.000 1.698 207 C CB -1.102 26.692 27.740 0.091 0.000 2.572 207 C HN 0.586 nan 8.230 nan 0.000 0.604 208 V N 7.796 127.756 119.914 0.076 0.000 2.788 208 V HA 0.038 4.160 4.120 0.002 0.000 0.307 208 V C 0.930 176.985 176.094 -0.065 0.000 1.069 208 V CA 0.630 62.934 62.300 0.007 0.000 1.173 208 V CB 0.498 32.340 31.823 0.033 0.000 0.925 208 V HN 0.761 nan 8.190 nan 0.000 0.492 209 E N 3.299 123.454 120.200 -0.076 0.000 1.979 209 E HA 0.100 4.452 4.350 0.002 0.000 0.285 209 E C 0.464 176.985 176.600 -0.132 0.000 1.188 209 E CA -0.131 56.211 56.400 -0.098 0.000 1.214 209 E CB 0.066 29.724 29.700 -0.070 0.000 1.210 209 E HN 0.883 nan 8.360 nan 0.000 0.477 210 T N -1.424 112.986 114.554 -0.240 0.000 2.919 210 T HA 0.345 4.696 4.350 0.002 0.000 0.302 210 T C 0.823 175.390 174.700 -0.221 0.000 1.031 210 T CA -0.800 61.075 62.100 -0.376 0.000 1.127 210 T CB 1.668 69.903 68.868 -1.055 0.000 0.952 210 T HN 0.217 nan 8.240 nan 0.000 0.540 211 G N 1.369 110.113 108.800 -0.095 0.000 2.483 211 G HA2 0.326 4.287 3.960 0.002 0.000 0.248 211 G HA3 0.326 4.287 3.960 0.002 0.000 0.248 211 G C 0.973 175.955 174.900 0.138 0.000 1.248 211 G CA -0.722 44.393 45.100 0.026 0.000 0.838 211 G HN 0.743 nan 8.290 nan 0.000 0.566 212 S N 0.476 116.273 115.700 0.160 0.000 2.387 212 S HA -0.132 4.339 4.470 0.002 0.000 0.230 212 S C 2.148 176.859 174.600 0.185 0.000 1.035 212 S CA 1.316 59.644 58.200 0.213 0.000 1.014 212 S CB -0.038 63.242 63.200 0.134 0.000 0.836 212 S HN 0.620 nan 8.310 nan 0.000 0.466 213 Q N 0.375 120.252 119.800 0.128 0.000 2.282 213 Q HA 0.245 4.587 4.340 0.002 0.000 0.206 213 Q C 0.447 176.514 176.000 0.112 0.000 0.878 213 Q CA -0.011 55.841 55.803 0.081 0.000 0.944 213 Q CB 0.102 28.859 28.738 0.031 0.000 1.100 213 Q HN 0.646 nan 8.270 nan 0.000 0.509 214 E N 0.750 121.072 120.200 0.204 0.000 2.373 214 E HA 0.315 4.666 4.350 0.002 0.000 0.267 214 E C -0.633 176.104 176.600 0.227 0.000 1.032 214 E CA -0.249 56.286 56.400 0.226 0.000 0.889 214 E CB 0.776 30.634 29.700 0.263 0.000 0.984 214 E HN 0.143 nan 8.360 nan 0.000 0.425 215 A N 3.447 126.330 122.820 0.104 0.000 2.524 215 A HA 0.041 4.362 4.320 0.002 0.000 0.250 215 A C 0.779 178.280 177.584 -0.140 0.000 1.078 215 A CA 0.600 52.623 52.037 -0.024 0.000 0.761 215 A CB 0.623 19.599 19.000 -0.040 0.000 1.012 215 A HN 0.648 nan 8.150 nan 0.000 0.500 216 S N 1.309 116.761 115.700 -0.414 0.000 2.599 216 S HA 0.531 5.002 4.470 0.002 0.000 0.236 216 S C 0.582 174.728 174.600 -0.756 0.000 1.077 216 S CA 0.874 58.633 58.200 -0.736 0.000 0.906 216 S CB -0.013 62.502 63.200 -1.143 0.000 0.804 216 S HN 1.732 nan 8.310 nan 0.000 0.497 217 A N 0.685 123.102 122.820 -0.671 0.000 2.515 217 A HA 0.770 5.091 4.320 0.002 0.000 0.298 217 A C -1.485 175.889 177.584 -0.349 0.000 1.059 217 A CA -0.613 50.906 52.037 -0.863 0.000 0.698 217 A CB 1.116 19.545 19.000 -0.952 0.000 1.289 217 A HN 0.389 nan 8.150 nan 0.000 0.404 218 I N 1.445 121.809 120.570 -0.344 0.000 2.418 218 I HA 0.364 4.536 4.170 0.002 0.000 0.287 218 I C -1.535 174.466 176.117 -0.193 0.000 1.008 218 I CA -0.335 60.860 61.300 -0.174 0.000 1.104 218 I CB 1.658 39.544 38.000 -0.190 0.000 1.264 218 I HN 0.652 nan 8.210 nan 0.000 0.438 219 Y N 5.382 125.703 120.300 0.034 0.000 2.335 219 Y HA 0.440 4.991 4.550 0.002 0.000 0.338 219 Y C -0.239 175.725 175.900 0.107 0.000 0.977 219 Y CA -0.461 57.730 58.100 0.151 0.000 1.114 219 Y CB 1.417 39.985 38.460 0.180 0.000 1.182 219 Y HN 0.332 nan 8.280 nan 0.000 0.463 220 F N 1.844 121.960 119.950 0.277 0.000 2.456 220 F HA 0.333 4.861 4.527 0.002 0.000 0.358 220 F C 0.715 176.677 175.800 0.271 0.000 1.095 220 F CA 0.307 58.462 58.000 0.257 0.000 1.216 220 F CB 1.081 40.226 39.000 0.242 0.000 1.125 220 F HN 0.264 nan 8.300 nan 0.000 0.549 221 T N 3.037 117.805 114.554 0.356 0.000 2.921 221 T HA 0.369 4.720 4.350 0.002 0.000 0.297 221 T C -0.464 174.359 174.700 0.206 0.000 1.013 221 T CA -0.630 61.629 62.100 0.265 0.000 0.990 221 T CB 0.732 69.733 68.868 0.221 0.000 1.023 221 T HN 0.513 nan 8.240 nan 0.000 0.447 222 S N 2.436 118.241 115.700 0.174 0.000 2.572 222 S HA 0.584 5.055 4.470 0.002 0.000 0.279 222 S C 0.690 175.331 174.600 0.069 0.000 1.341 222 S CA -0.443 57.832 58.200 0.124 0.000 1.043 222 S CB 0.891 64.165 63.200 0.123 0.000 0.887 222 S HN 0.926 nan 8.310 nan 0.000 0.516 223 G N 0.055 108.876 108.800 0.036 0.000 2.537 223 G HA2 0.426 4.387 3.960 0.002 0.000 0.323 223 G HA3 0.426 4.387 3.960 0.002 0.000 0.323 223 G C 0.723 175.624 174.900 0.002 0.000 1.207 223 G CA -0.427 44.672 45.100 -0.001 0.000 0.976 223 G HN 0.602 nan 8.290 nan 0.000 0.487 224 T N -0.930 113.617 114.554 -0.011 0.000 2.881 224 T HA 0.045 4.396 4.350 0.002 0.000 0.270 224 T C 1.115 175.809 174.700 -0.009 0.000 1.068 224 T CA 1.789 63.884 62.100 -0.009 0.000 1.131 224 T CB -0.377 68.479 68.868 -0.021 0.000 0.871 224 T HN 0.892 nan 8.240 nan 0.000 0.479 225 S N -1.563 114.128 115.700 -0.015 0.000 2.618 225 S HA 0.706 5.178 4.470 0.002 0.000 0.277 225 S C 0.265 174.858 174.600 -0.013 0.000 1.138 225 S CA -0.309 57.884 58.200 -0.012 0.000 0.844 225 S CB 1.470 64.661 63.200 -0.014 0.000 1.127 225 S HN 0.896 nan 8.310 nan 0.000 0.474 226 G N 0.268 109.062 108.800 -0.010 0.000 2.698 226 G HA2 -0.110 3.851 3.960 0.002 0.000 0.233 226 G HA3 -0.110 3.851 3.960 0.002 0.000 0.233 226 G C -0.851 174.041 174.900 -0.014 0.000 1.352 226 G CA -0.204 44.892 45.100 -0.007 0.000 0.879 226 G HN 1.026 nan 8.290 nan 0.000 0.567 227 L N 0.763 121.983 121.223 -0.005 0.000 2.358 227 L HA 0.518 4.860 4.340 0.002 0.000 0.268 227 L C -1.829 175.099 176.870 0.097 0.000 1.032 227 L CA -2.036 52.769 54.840 -0.059 0.000 0.805 227 L CB 1.433 43.332 42.059 -0.267 0.000 1.253 227 L HN 0.371 nan 8.230 nan 0.000 0.452 228 P HA 0.072 nan 4.420 nan 0.000 0.265 228 P C -1.084 176.470 177.300 0.423 0.000 1.193 228 P CA 0.100 63.399 63.100 0.331 0.000 0.765 228 P CB 0.385 32.355 31.700 0.451 0.000 0.823 229 K N 2.298 122.818 120.400 0.201 0.000 2.087 229 K HA 0.451 4.772 4.320 0.002 0.000 0.255 229 K C 0.156 176.758 176.600 0.003 0.000 0.988 229 K CA -0.665 55.656 56.287 0.057 0.000 0.915 229 K CB 0.836 33.200 32.500 -0.226 0.000 1.043 229 K HN 0.436 nan 8.250 nan 0.000 0.457 230 M N 2.123 121.660 119.600 -0.105 0.000 2.094 230 M HA 0.188 4.669 4.480 0.002 0.000 0.348 230 M C -0.424 175.933 176.300 0.096 0.000 1.267 230 M CA -0.428 54.696 55.300 -0.293 0.000 1.125 230 M CB 1.204 33.559 32.600 -0.407 0.000 1.527 230 M HN 0.582 nan 8.290 nan 0.000 0.447 231 A N 3.770 126.703 122.820 0.189 0.000 2.310 231 A HA 0.269 4.590 4.320 0.002 0.000 0.300 231 A C -0.114 177.577 177.584 0.178 0.000 1.269 231 A CA -0.465 51.781 52.037 0.348 0.000 0.909 231 A CB 0.092 19.276 19.000 0.306 0.000 1.144 231 A HN 0.796 nan 8.150 nan 0.000 0.540 232 E N 2.717 122.937 120.200 0.033 0.000 2.229 232 E HA 0.219 4.570 4.350 0.002 0.000 0.283 232 E C -0.739 175.768 176.600 -0.155 0.000 1.030 232 E CA -0.353 55.998 56.400 -0.083 0.000 0.836 232 E CB 0.391 29.997 29.700 -0.156 0.000 1.068 232 E HN 0.782 nan 8.360 nan 0.000 0.401 233 H N 1.629 120.687 119.070 -0.020 0.000 2.533 233 H HA 0.237 4.794 4.556 0.002 0.000 0.343 233 H C -0.045 175.205 175.328 -0.129 0.000 1.160 233 H CA -0.514 55.509 56.048 -0.041 0.000 1.218 233 H CB 1.952 31.710 29.762 -0.006 0.000 1.566 233 H HN 0.608 nan 8.280 nan 0.000 0.522 234 S N 1.258 116.987 115.700 0.047 0.000 2.713 234 S HA 0.132 4.603 4.470 0.002 0.000 0.283 234 S C 0.957 175.548 174.600 -0.014 0.000 1.161 234 S CA -0.618 57.582 58.200 -0.000 0.000 0.999 234 S CB 0.660 63.888 63.200 0.047 0.000 1.039 234 S HN 0.547 nan 8.310 nan 0.000 0.548 235 Y N 1.171 121.571 120.300 0.166 0.000 2.151 235 Y HA -0.193 4.359 4.550 0.002 0.000 0.284 235 Y C 3.172 179.253 175.900 0.302 0.000 1.166 235 Y CA 2.083 60.359 58.100 0.293 0.000 1.163 235 Y CB -0.645 38.016 38.460 0.336 0.000 0.974 235 Y HN 0.861 nan 8.280 nan 0.000 0.511 236 S N -1.398 114.449 115.700 0.246 0.000 2.406 236 S HA -0.128 4.343 4.470 0.002 0.000 0.224 236 S C 2.123 176.681 174.600 -0.070 0.000 1.030 236 S CA 0.606 58.775 58.200 -0.052 0.000 0.958 236 S CB -0.863 62.298 63.200 -0.065 0.000 0.811 236 S HN 0.457 nan 8.310 nan 0.000 0.489 237 S N 1.663 117.376 115.700 0.022 0.000 2.447 237 S HA 0.108 4.580 4.470 0.002 0.000 0.233 237 S C 1.695 176.305 174.600 0.016 0.000 1.006 237 S CA 0.747 58.982 58.200 0.059 0.000 0.957 237 S CB -0.642 62.675 63.200 0.195 0.000 0.773 237 S HN 0.539 nan 8.310 nan 0.000 0.507 238 L N 0.386 121.603 121.223 -0.010 0.000 2.276 238 L HA 0.346 4.687 4.340 0.002 0.000 0.194 238 L C 3.002 179.864 176.870 -0.012 0.000 1.099 238 L CA 0.837 55.629 54.840 -0.079 0.000 0.800 238 L CB -1.059 40.962 42.059 -0.062 0.000 0.994 238 L HN 0.448 nan 8.230 nan 0.000 0.475 239 G N -0.204 108.669 108.800 0.122 0.000 2.408 239 G HA2 -0.176 3.786 3.960 0.002 0.000 0.215 239 G HA3 -0.176 3.786 3.960 0.002 0.000 0.215 239 G C 1.492 176.494 174.900 0.169 0.000 1.156 239 G CA 0.324 45.643 45.100 0.364 0.000 0.793 239 G HN 0.113 nan 8.290 nan 0.000 0.535 240 L N 0.692 121.638 121.223 -0.462 0.000 2.072 240 L HA 0.216 4.557 4.340 0.002 0.000 0.205 240 L C 2.585 179.334 176.870 -0.203 0.000 1.079 240 L CA 1.897 56.347 54.840 -0.650 0.000 0.752 240 L CB -0.456 41.052 42.059 -0.918 0.000 0.906 240 L HN 0.160 nan 8.230 nan 0.000 0.436 241 K N 0.406 120.719 120.400 -0.145 0.000 2.032 241 K HA -0.119 4.203 4.320 0.002 0.000 0.209 241 K C 1.980 178.561 176.600 -0.032 0.000 1.048 241 K CA 1.948 58.177 56.287 -0.096 0.000 0.927 241 K CB -0.761 31.679 32.500 -0.101 0.000 0.712 241 K HN 0.372 nan 8.250 nan 0.000 0.441 242 A N 0.769 123.610 122.820 0.036 0.000 1.933 242 A HA -0.170 4.151 4.320 0.002 0.000 0.218 242 A C 2.174 179.899 177.584 0.236 0.000 1.175 242 A CA 1.917 54.037 52.037 0.138 0.000 0.628 242 A CB -0.590 18.492 19.000 0.136 0.000 0.814 242 A HN 0.451 nan 8.150 nan 0.000 0.444 243 K N -0.899 119.663 120.400 0.270 0.000 2.097 243 K HA -0.111 4.211 4.320 0.002 0.000 0.206 243 K C 1.994 178.689 176.600 0.158 0.000 1.049 243 K CA 1.771 58.220 56.287 0.269 0.000 0.933 243 K CB -0.230 32.434 32.500 0.274 0.000 0.717 243 K HN 0.519 nan 8.250 nan 0.000 0.442 244 M N 0.556 120.203 119.600 0.078 0.000 2.254 244 M HA -0.112 4.370 4.480 0.002 0.000 0.265 244 M C 0.992 177.325 176.300 0.055 0.000 1.066 244 M CA 1.218 56.541 55.300 0.038 0.000 1.123 244 M CB 0.129 32.713 32.600 -0.026 0.000 1.388 244 M HN 0.020 nan 8.290 nan 0.000 0.425 245 D N 1.006 121.449 120.400 0.071 0.000 2.355 245 D HA 0.119 4.760 4.640 0.002 0.000 0.218 245 D C 0.435 176.914 176.300 0.299 0.000 1.004 245 D CA 0.256 54.333 54.000 0.128 0.000 0.880 245 D CB -0.154 40.679 40.800 0.056 0.000 0.911 245 D HN 0.200 nan 8.370 nan 0.000 0.528 246 A N 0.207 123.178 122.820 0.253 0.000 2.561 246 A HA 0.363 4.685 4.320 0.002 0.000 0.251 246 A C 1.562 179.267 177.584 0.201 0.000 1.062 246 A CA 1.005 53.194 52.037 0.254 0.000 0.761 246 A CB -0.255 18.892 19.000 0.245 0.000 0.986 246 A HN 0.370 nan 8.150 nan 0.000 0.510 247 G N 1.845 110.729 108.800 0.141 0.000 2.179 247 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 247 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 247 G C 0.902 175.843 174.900 0.068 0.000 0.990 247 G CA 0.667 45.809 45.100 0.070 0.000 0.646 247 G HN 1.617 nan 8.290 nan 0.000 0.517 248 W N 1.766 123.091 121.300 0.042 0.000 2.331 248 W HA -0.139 4.522 4.660 0.002 0.000 0.291 248 W C 1.633 178.171 176.519 0.031 0.000 1.214 248 W CA 2.263 59.623 57.345 0.025 0.000 1.228 248 W CB -1.623 27.839 29.460 0.003 0.000 1.135 248 W HN 0.677 nan 8.180 nan 0.000 0.537 249 T N -2.151 112.023 114.554 -0.634 0.000 3.072 249 T HA 0.279 4.631 4.350 0.002 0.000 0.266 249 T C 1.833 176.388 174.700 -0.242 0.000 1.127 249 T CA 1.471 63.163 62.100 -0.681 0.000 1.107 249 T CB -0.565 67.783 68.868 -0.868 0.000 0.910 249 T HN 0.603 nan 8.240 nan 0.000 0.513 250 G N 0.553 109.283 108.800 -0.117 0.000 2.194 250 G HA2 -0.191 3.770 3.960 0.002 0.000 0.236 250 G HA3 -0.191 3.770 3.960 0.002 0.000 0.236 250 G C -0.130 174.755 174.900 -0.025 0.000 0.987 250 G CA -0.074 45.007 45.100 -0.032 0.000 0.635 250 G HN 0.689 nan 8.290 nan 0.000 0.520 251 L N 1.648 122.830 121.223 -0.067 0.000 2.456 251 L HA 0.545 4.886 4.340 0.002 0.000 0.272 251 L C 0.648 177.527 176.870 0.016 0.000 1.189 251 L CA 0.535 55.360 54.840 -0.025 0.000 0.846 251 L CB 0.620 42.649 42.059 -0.050 0.000 1.111 251 L HN 0.441 nan 8.230 nan 0.000 0.475 252 Q N 3.028 122.850 119.800 0.036 0.000 2.495 252 Q HA 0.503 4.844 4.340 0.002 0.000 0.283 252 Q C 0.814 176.839 176.000 0.040 0.000 1.097 252 Q CA -0.340 55.491 55.803 0.047 0.000 0.836 252 Q CB 1.392 30.160 28.738 0.050 0.000 1.426 252 Q HN 0.764 nan 8.270 nan 0.000 0.459 253 A N 0.693 123.528 122.820 0.025 0.000 1.948 253 A HA -0.178 4.143 4.320 0.002 0.000 0.220 253 A C 1.644 179.216 177.584 -0.020 0.000 1.177 253 A CA 2.285 54.299 52.037 -0.039 0.000 0.636 253 A CB -0.524 18.448 19.000 -0.047 0.000 0.815 253 A HN 0.648 nan 8.150 nan 0.000 0.449 254 S N -0.701 115.014 115.700 0.025 0.000 2.583 254 S HA 0.293 4.764 4.470 0.002 0.000 0.239 254 S C -0.548 174.097 174.600 0.075 0.000 0.966 254 S CA -0.575 57.654 58.200 0.048 0.000 0.973 254 S CB -0.141 63.087 63.200 0.046 0.000 0.794 254 S HN 0.358 nan 8.310 nan 0.000 0.463 255 D N 1.213 121.662 120.400 0.082 0.000 2.442 255 D HA 0.590 5.231 4.640 0.002 0.000 0.254 255 D C -0.468 175.909 176.300 0.128 0.000 1.069 255 D CA -0.635 53.423 54.000 0.097 0.000 1.017 255 D CB 1.128 41.975 40.800 0.078 0.000 1.172 255 D HN 0.208 nan 8.370 nan 0.000 0.561 256 I N 0.753 121.401 120.570 0.129 0.000 2.436 256 I HA 0.350 4.521 4.170 0.002 0.000 0.289 256 I C -0.427 175.757 176.117 0.112 0.000 1.010 256 I CA -0.526 60.864 61.300 0.151 0.000 1.098 256 I CB 1.736 39.828 38.000 0.154 0.000 1.266 256 I HN 0.040 nan 8.210 nan 0.000 0.434 257 M N 6.129 125.807 119.600 0.130 0.000 2.364 257 M HA 0.402 4.884 4.480 0.002 0.000 0.334 257 M C -1.912 174.521 176.300 0.223 0.000 1.107 257 M CA -0.451 54.922 55.300 0.122 0.000 0.988 257 M CB 1.951 34.586 32.600 0.058 0.000 1.673 257 M HN 0.633 nan 8.290 nan 0.000 0.441 258 W N 5.245 126.535 121.300 -0.015 0.000 2.296 258 W HA 0.473 5.134 4.660 0.002 0.000 0.316 258 W C -1.281 175.227 176.519 -0.019 0.000 1.022 258 W CA -0.636 56.717 57.345 0.013 0.000 1.324 258 W CB 1.117 30.556 29.460 -0.035 0.000 1.227 258 W HN 0.532 nan 8.180 nan 0.000 0.409 259 T N 7.503 122.155 114.554 0.164 0.000 2.743 259 T HA 0.429 4.780 4.350 0.002 0.000 0.293 259 T C 0.136 174.771 174.700 -0.108 0.000 0.945 259 T CA -0.211 61.879 62.100 -0.018 0.000 1.030 259 T CB 0.595 69.493 68.868 0.051 0.000 0.912 259 T HN 0.172 nan 8.240 nan 0.000 0.483 260 I N 3.344 123.728 120.570 -0.309 0.000 2.291 260 I HA 0.432 4.603 4.170 0.002 0.000 0.290 260 I C 0.418 176.508 176.117 -0.045 0.000 1.050 260 I CA -0.072 61.057 61.300 -0.285 0.000 1.245 260 I CB 0.767 38.434 38.000 -0.555 0.000 1.405 260 I HN 0.501 nan 8.210 nan 0.000 0.478 261 S N 4.696 120.368 115.700 -0.047 0.000 2.537 261 S HA 0.183 4.654 4.470 0.002 0.000 0.271 261 S C -1.150 173.147 174.600 -0.505 0.000 1.148 261 S CA -0.830 57.254 58.200 -0.193 0.000 0.868 261 S CB 1.706 64.882 63.200 -0.040 0.000 1.115 261 S HN 0.628 nan 8.310 nan 0.000 0.461 262 D N 2.025 121.707 120.400 -1.197 0.000 2.458 262 D HA 0.040 4.681 4.640 0.002 0.000 0.243 262 D C 1.664 177.452 176.300 -0.852 0.000 1.146 262 D CA 0.693 54.016 54.000 -1.129 0.000 0.877 262 D CB 1.475 41.197 40.800 -1.797 0.000 1.176 262 D HN 0.729 nan 8.370 nan 0.000 0.461 263 T N 0.617 114.762 114.554 -0.682 0.000 2.977 263 T HA -0.055 4.297 4.350 0.002 0.000 0.271 263 T C 1.760 176.173 174.700 -0.478 0.000 1.105 263 T CA 0.918 62.460 62.100 -0.930 0.000 1.116 263 T CB -0.179 67.900 68.868 -1.315 0.000 0.878 263 T HN 0.406 nan 8.240 nan 0.000 0.509 264 G N -0.066 108.587 108.800 -0.245 0.000 2.572 264 G HA2 0.113 4.075 3.960 0.002 0.000 0.216 264 G HA3 0.113 4.075 3.960 0.002 0.000 0.216 264 G C 0.182 175.299 174.900 0.361 0.000 1.133 264 G CA -0.503 44.660 45.100 0.106 0.000 0.791 264 G HN 0.439 nan 8.290 nan 0.000 0.538 265 W N -0.177 121.149 121.300 0.043 0.000 2.202 265 W HA 0.417 5.078 4.660 0.002 0.000 0.332 265 W C 1.238 177.732 176.519 -0.042 0.000 1.263 265 W CA -1.959 55.372 57.345 -0.024 0.000 1.223 265 W CB 0.487 29.838 29.460 -0.181 0.000 1.128 265 W HN -0.106 nan 8.180 nan 0.000 0.573 266 I N 2.403 122.935 120.570 -0.063 0.000 2.454 266 I HA -0.296 3.876 4.170 0.002 0.000 0.254 266 I C 2.218 178.256 176.117 -0.132 0.000 1.156 266 I CA 0.792 61.837 61.300 -0.424 0.000 1.433 266 I CB -0.054 37.466 38.000 -0.799 0.000 1.082 266 I HN 0.363 nan 8.210 nan 0.000 0.432 267 L N 1.042 122.246 121.223 -0.032 0.000 2.051 267 L HA -0.345 3.996 4.340 0.002 0.000 0.214 267 L C 2.084 178.981 176.870 0.045 0.000 1.076 267 L CA 2.128 56.984 54.840 0.027 0.000 0.758 267 L CB -1.174 40.943 42.059 0.097 0.000 0.890 267 L HN 0.360 nan 8.230 nan 0.000 0.433 268 N N -0.832 117.885 118.700 0.027 0.000 2.120 268 N HA -0.228 4.513 4.740 0.002 0.000 0.188 268 N C 1.951 177.458 175.510 -0.006 0.000 1.024 268 N CA 1.596 54.589 53.050 -0.095 0.000 0.852 268 N CB -0.081 38.142 38.487 -0.440 0.000 1.003 268 N HN 0.419 nan 8.380 nan 0.000 0.424 269 I N 1.168 121.811 120.570 0.120 0.000 2.353 269 I HA -0.132 4.039 4.170 0.002 0.000 0.248 269 I C 1.976 178.110 176.117 0.029 0.000 1.119 269 I CA 0.904 62.301 61.300 0.162 0.000 1.417 269 I CB -0.020 38.163 38.000 0.304 0.000 1.078 269 I HN 0.143 nan 8.210 nan 0.000 0.421 270 L N -1.265 119.964 121.223 0.009 0.000 2.131 270 L HA -0.153 4.188 4.340 0.002 0.000 0.206 270 L C 2.458 179.377 176.870 0.082 0.000 1.087 270 L CA 0.974 55.820 54.840 0.010 0.000 0.767 270 L CB -0.445 41.603 42.059 -0.018 0.000 0.917 270 L HN 0.370 nan 8.230 nan 0.000 0.441 271 C N -2.310 117.042 119.300 0.086 0.000 2.563 271 C HA 0.089 4.550 4.460 0.002 0.000 0.346 271 C C 3.102 178.114 174.990 0.038 0.000 1.334 271 C CA 0.522 59.596 59.018 0.095 0.000 1.938 271 C CB 0.389 28.201 27.740 0.119 0.000 2.445 271 C HN 0.468 nan 8.230 nan 0.000 0.541 272 S N -0.407 115.328 115.700 0.059 0.000 2.446 272 S HA 0.083 4.554 4.470 0.002 0.000 0.225 272 S C 1.518 176.113 174.600 -0.009 0.000 1.016 272 S CA 1.169 59.432 58.200 0.106 0.000 0.943 272 S CB -0.094 63.278 63.200 0.287 0.000 0.786 272 S HN 0.652 nan 8.310 nan 0.000 0.508 273 L N -0.465 120.725 121.223 -0.055 0.000 2.488 273 L HA 0.379 4.721 4.340 0.002 0.000 0.186 273 L C 2.215 178.929 176.870 -0.261 0.000 1.124 273 L CA 0.436 55.087 54.840 -0.316 0.000 0.838 273 L CB -0.161 41.869 42.059 -0.048 0.000 1.107 273 L HN 0.257 nan 8.230 nan 0.000 0.494 274 M N -0.343 119.187 119.600 -0.117 0.000 2.236 274 M HA -0.130 4.351 4.480 0.002 0.000 0.266 274 M C 2.005 178.442 176.300 0.229 0.000 1.070 274 M CA 1.444 56.701 55.300 -0.072 0.000 1.137 274 M CB -0.235 32.143 32.600 -0.369 0.000 1.378 274 M HN 0.274 nan 8.290 nan 0.000 0.426 275 E N 1.356 121.643 120.200 0.146 0.000 2.023 275 E HA -0.150 4.202 4.350 0.002 0.000 0.196 275 E C -0.844 175.866 176.600 0.183 0.000 1.003 275 E CA 1.879 58.386 56.400 0.179 0.000 0.809 275 E CB -1.348 28.409 29.700 0.094 0.000 0.755 275 E HN 0.223 nan 8.360 nan 0.000 0.449 276 P HA -0.129 nan 4.420 nan 0.000 0.217 276 P C 0.864 178.420 177.300 0.427 0.000 1.150 276 P CA 1.313 64.511 63.100 0.164 0.000 0.832 276 P CB -0.299 31.430 31.700 0.047 0.000 0.787 277 W N 0.252 121.799 121.300 0.412 0.000 2.518 277 W HA 0.257 4.918 4.660 0.002 0.000 0.273 277 W C 2.526 179.361 176.519 0.528 0.000 1.247 277 W CA 0.274 57.937 57.345 0.531 0.000 1.288 277 W CB -1.823 28.064 29.460 0.711 0.000 1.107 277 W HN -0.009 nan 8.180 nan 0.000 0.586 278 A N 0.241 123.530 122.820 0.782 0.000 1.972 278 A HA -0.126 4.196 4.320 0.002 0.000 0.219 278 A C 1.996 179.907 177.584 0.545 0.000 1.169 278 A CA 1.300 53.711 52.037 0.622 0.000 0.635 278 A CB -0.810 18.521 19.000 0.551 0.000 0.810 278 A HN 0.255 nan 8.150 nan 0.000 0.446 279 L N -1.528 119.914 121.223 0.364 0.000 2.567 279 L HA 0.215 4.556 4.340 0.002 0.000 0.225 279 L C 1.677 178.382 176.870 -0.274 0.000 1.119 279 L CA 0.480 55.434 54.840 0.190 0.000 0.871 279 L CB -0.144 41.991 42.059 0.127 0.000 1.036 279 L HN 0.547 nan 8.230 nan 0.000 0.459 280 G N 0.488 108.834 108.800 -0.757 0.000 2.153 280 G HA2 -0.289 3.673 3.960 0.002 0.000 0.252 280 G HA3 -0.289 3.673 3.960 0.002 0.000 0.252 280 G C 0.393 175.020 174.900 -0.454 0.000 0.994 280 G CA 0.221 44.276 45.100 -1.742 0.000 0.698 280 G HN 0.509 nan 8.290 nan 0.000 0.521 281 A N -1.204 121.633 122.820 0.028 0.000 2.272 281 A HA 0.676 4.997 4.320 0.002 0.000 0.275 281 A C 0.984 178.829 177.584 0.434 0.000 1.096 281 A CA 0.353 52.510 52.037 0.200 0.000 0.822 281 A CB 0.815 19.903 19.000 0.146 0.000 1.088 281 A HN 1.518 nan 8.150 nan 0.000 0.495 282 C N 0.262 119.754 119.300 0.321 0.000 2.388 282 C HA 0.659 5.120 4.460 0.002 0.000 0.362 282 C C 0.828 175.987 174.990 0.281 0.000 1.266 282 C CA 0.041 59.260 59.018 0.334 0.000 2.028 282 C CB -0.142 27.778 27.740 0.300 0.000 2.440 282 C HN 0.841 nan 8.230 nan 0.000 0.547 283 T N 4.960 119.673 114.554 0.265 0.000 2.795 283 T HA 0.515 4.866 4.350 0.002 0.000 0.282 283 T C -0.981 173.772 174.700 0.088 0.000 0.980 283 T CA -0.205 61.952 62.100 0.094 0.000 1.012 283 T CB 0.276 69.044 68.868 -0.167 0.000 0.936 283 T HN 0.541 nan 8.240 nan 0.000 0.457 284 F N 5.657 125.556 119.950 -0.085 0.000 2.427 284 F HA 0.675 5.203 4.527 0.002 0.000 0.346 284 F C -0.948 174.661 175.800 -0.318 0.000 1.120 284 F CA -0.605 57.226 58.000 -0.281 0.000 1.033 284 F CB 1.091 39.804 39.000 -0.478 0.000 1.126 284 F HN 0.271 nan 8.300 nan 0.000 0.462 285 V N 6.021 125.356 119.914 -0.965 0.000 2.483 285 V HA 0.272 4.393 4.120 0.002 0.000 0.297 285 V C -0.900 174.645 176.094 -0.914 0.000 1.027 285 V CA -0.751 61.189 62.300 -0.600 0.000 0.855 285 V CB 1.341 32.867 31.823 -0.493 0.000 0.995 285 V HN 0.687 nan 8.190 nan 0.000 0.424 286 H N 4.097 122.813 119.070 -0.591 0.000 2.476 286 H HA 0.365 4.922 4.556 0.002 0.000 0.328 286 H C 0.505 175.706 175.328 -0.212 0.000 1.073 286 H CA -0.609 55.104 56.048 -0.560 0.000 1.229 286 H CB 2.136 31.687 29.762 -0.352 0.000 1.432 286 H HN 0.612 nan 8.280 nan 0.000 0.477 287 L N 5.709 126.864 121.223 -0.114 0.000 2.051 287 L HA -0.135 4.207 4.340 0.002 0.000 0.214 287 L C 1.219 178.230 176.870 0.235 0.000 1.076 287 L CA 1.409 56.351 54.840 0.170 0.000 0.758 287 L CB -0.563 41.561 42.059 0.108 0.000 0.890 287 L HN 0.874 nan 8.230 nan 0.000 0.433 288 L N -0.153 121.277 121.223 0.345 0.000 3.795 288 L HA -0.217 4.124 4.340 0.002 0.000 0.489 288 L C -1.190 175.739 176.870 0.098 0.000 1.259 288 L CA 0.073 54.969 54.840 0.093 0.000 0.765 288 L CB -1.228 40.824 42.059 -0.011 0.000 1.519 288 L HN 0.355 nan 8.230 nan 0.000 0.842 289 P HA -0.116 nan 4.420 nan 0.000 0.216 289 P C 0.359 177.714 177.300 0.091 0.000 1.150 289 P CA 1.279 64.439 63.100 0.100 0.000 0.837 289 P CB 0.117 31.870 31.700 0.089 0.000 0.786 290 K N -0.275 120.169 120.400 0.074 0.000 2.221 290 K HA 0.325 4.646 4.320 0.002 0.000 0.258 290 K C -0.446 176.208 176.600 0.090 0.000 0.944 290 K CA -0.745 55.594 56.287 0.087 0.000 0.823 290 K CB 0.605 33.138 32.500 0.055 0.000 1.113 290 K HN -0.072 nan 8.250 nan 0.000 0.431 291 F N 3.378 123.321 119.950 -0.011 0.000 2.652 291 F HA 0.151 4.679 4.527 0.002 0.000 0.352 291 F C 0.296 176.074 175.800 -0.036 0.000 1.259 291 F CA -0.610 57.371 58.000 -0.031 0.000 1.249 291 F CB -0.183 38.806 39.000 -0.019 0.000 1.628 291 F HN 0.528 nan 8.300 nan 0.000 0.654 292 D N 6.402 126.701 120.400 -0.169 0.000 2.317 292 D HA 0.190 4.832 4.640 0.002 0.000 0.234 292 D C -1.692 174.489 176.300 -0.199 0.000 1.112 292 D CA -2.476 51.456 54.000 -0.113 0.000 0.840 292 D CB 1.827 42.579 40.800 -0.080 0.000 1.078 292 D HN 0.179 nan 8.370 nan 0.000 0.486 293 P HA -0.141 nan 4.420 nan 0.000 0.221 293 P C 1.620 178.859 177.300 -0.101 0.000 1.150 293 P CA 0.176 63.201 63.100 -0.125 0.000 0.800 293 P CB 0.550 32.234 31.700 -0.027 0.000 0.787 294 L N 0.119 121.294 121.223 -0.080 0.000 2.093 294 L HA -0.089 4.252 4.340 0.002 0.000 0.208 294 L C 2.412 179.184 176.870 -0.162 0.000 1.085 294 L CA 1.576 56.354 54.840 -0.103 0.000 0.755 294 L CB -1.303 40.715 42.059 -0.069 0.000 0.904 294 L HN -0.234 nan 8.230 nan 0.000 0.435 295 V N -0.197 119.625 119.914 -0.154 0.000 2.343 295 V HA -0.308 3.813 4.120 0.002 0.000 0.247 295 V C 2.506 178.502 176.094 -0.162 0.000 1.051 295 V CA 2.130 64.327 62.300 -0.171 0.000 1.036 295 V CB -0.466 31.229 31.823 -0.214 0.000 0.654 295 V HN 0.408 nan 8.190 nan 0.000 0.451 296 I N -0.525 119.940 120.570 -0.175 0.000 2.208 296 I HA -0.260 3.911 4.170 0.002 0.000 0.245 296 I C 2.411 178.545 176.117 0.028 0.000 1.097 296 I CA 1.438 62.706 61.300 -0.054 0.000 1.363 296 I CB -0.419 37.404 38.000 -0.294 0.000 1.051 296 I HN 0.317 nan 8.210 nan 0.000 0.413 297 L N 1.126 122.324 121.223 -0.041 0.000 2.017 297 L HA -0.202 4.139 4.340 0.002 0.000 0.208 297 L C 2.389 179.236 176.870 -0.039 0.000 1.073 297 L CA 1.931 56.781 54.840 0.017 0.000 0.745 297 L CB -0.641 41.431 42.059 0.022 0.000 0.894 297 L HN 0.065 nan 8.230 nan 0.000 0.432 298 K N -1.266 118.990 120.400 -0.240 0.000 2.097 298 K HA -0.128 4.194 4.320 0.002 0.000 0.206 298 K C 1.862 178.462 176.600 0.000 0.000 1.049 298 K CA 1.804 57.942 56.287 -0.249 0.000 0.933 298 K CB -0.389 31.926 32.500 -0.308 0.000 0.717 298 K HN 0.416 nan 8.250 nan 0.000 0.442 299 T N 1.965 116.546 114.554 0.046 0.000 2.674 299 T HA -0.106 4.246 4.350 0.002 0.000 0.265 299 T C 1.843 176.593 174.700 0.083 0.000 1.039 299 T CA 1.050 63.207 62.100 0.093 0.000 1.150 299 T CB -0.251 68.569 68.868 -0.079 0.000 0.864 299 T HN 0.105 nan 8.240 nan 0.000 0.427 300 L N 0.841 122.150 121.223 0.143 0.000 2.081 300 L HA -0.148 4.193 4.340 0.002 0.000 0.212 300 L C 2.843 179.917 176.870 0.341 0.000 1.080 300 L CA 1.189 56.115 54.840 0.145 0.000 0.754 300 L CB -0.547 41.439 42.059 -0.121 0.000 0.893 300 L HN 0.281 nan 8.230 nan 0.000 0.433 301 S N -1.323 114.584 115.700 0.345 0.000 2.414 301 S HA -0.089 4.382 4.470 0.002 0.000 0.227 301 S C 2.008 176.756 174.600 0.248 0.000 1.022 301 S CA 1.389 59.830 58.200 0.401 0.000 0.958 301 S CB 0.090 63.536 63.200 0.410 0.000 0.797 301 S HN 0.388 nan 8.310 nan 0.000 0.493 302 S N -0.494 115.243 115.700 0.063 0.000 2.503 302 S HA 0.320 4.792 4.470 0.002 0.000 0.215 302 S C -0.480 173.824 174.600 -0.494 0.000 1.003 302 S CA -0.130 57.948 58.200 -0.203 0.000 0.910 302 S CB 0.096 63.106 63.200 -0.317 0.000 0.790 302 S HN 0.531 nan 8.310 nan 0.000 0.514 303 Y N 1.407 121.529 120.300 -0.295 0.000 2.429 303 Y HA 0.399 4.950 4.550 0.002 0.000 0.342 303 Y C -2.479 173.055 175.900 -0.612 0.000 1.004 303 Y CA -2.614 55.184 58.100 -0.503 0.000 1.075 303 Y CB 1.108 39.001 38.460 -0.943 0.000 1.214 303 Y HN -0.126 nan 8.280 nan 0.000 0.455 304 P HA 0.077 nan 4.420 nan 0.000 0.226 304 P C -0.558 176.633 177.300 -0.180 0.000 1.783 304 P CA 0.297 63.115 63.100 -0.471 0.000 0.980 304 P CB -0.451 31.147 31.700 -0.169 0.000 1.967 305 I N 1.630 122.115 120.570 -0.141 0.000 2.436 305 I HA 0.108 4.279 4.170 0.002 0.000 0.289 305 I C 1.557 177.777 176.117 0.173 0.000 1.083 305 I CA 0.203 61.485 61.300 -0.031 0.000 1.372 305 I CB 0.781 38.739 38.000 -0.069 0.000 1.408 305 I HN 0.151 nan 8.210 nan 0.000 0.516 306 K N 3.535 124.010 120.400 0.125 0.000 2.284 306 K HA 0.128 4.449 4.320 0.002 0.000 0.198 306 K C 0.242 176.902 176.600 0.101 0.000 1.048 306 K CA 0.530 56.899 56.287 0.136 0.000 0.987 306 K CB 0.524 33.090 32.500 0.110 0.000 0.800 306 K HN 0.633 nan 8.250 nan 0.000 0.486 307 S N 0.527 116.273 115.700 0.077 0.000 2.536 307 S HA 0.524 4.995 4.470 0.002 0.000 0.287 307 S C -0.837 173.791 174.600 0.047 0.000 1.101 307 S CA -0.997 57.229 58.200 0.044 0.000 0.950 307 S CB 1.794 64.989 63.200 -0.008 0.000 1.056 307 S HN 0.301 nan 8.310 nan 0.000 0.481 308 M N 1.165 120.777 119.600 0.020 0.000 2.550 308 M HA 0.877 5.358 4.480 0.002 0.000 0.292 308 M C -1.374 174.895 176.300 -0.051 0.000 1.221 308 M CA -0.908 54.372 55.300 -0.033 0.000 0.873 308 M CB 2.110 34.650 32.600 -0.100 0.000 1.727 308 M HN 0.557 nan 8.290 nan 0.000 0.459 309 M N 2.151 121.682 119.600 -0.115 0.000 2.267 309 M HA 0.890 5.371 4.480 0.002 0.000 0.289 309 M C -1.399 174.807 176.300 -0.156 0.000 1.043 309 M CA -0.145 55.112 55.300 -0.071 0.000 0.928 309 M CB 2.180 34.753 32.600 -0.044 0.000 1.613 309 M HN 1.012 nan 8.290 nan 0.000 0.450 310 G N 2.343 111.083 108.800 -0.100 0.000 2.623 310 G HA2 0.779 4.740 3.960 0.002 0.000 0.290 310 G HA3 0.779 4.740 3.960 0.002 0.000 0.290 310 G C -1.765 173.125 174.900 -0.015 0.000 1.437 310 G CA -0.364 44.653 45.100 -0.138 0.000 0.798 310 G HN 1.042 nan 8.290 nan 0.000 0.488 311 A N 0.524 123.328 122.820 -0.028 0.000 2.366 311 A HA 0.646 4.967 4.320 0.002 0.000 0.249 311 A C -0.921 176.684 177.584 0.035 0.000 1.084 311 A CA -0.724 51.292 52.037 -0.034 0.000 0.794 311 A CB 0.302 19.234 19.000 -0.113 0.000 1.034 311 A HN 0.368 nan 8.150 nan 0.000 0.491 312 P HA -0.204 nan 4.420 nan 0.000 0.217 312 P C 1.387 178.737 177.300 0.084 0.000 1.151 312 P CA 1.100 64.255 63.100 0.092 0.000 0.849 312 P CB -0.006 31.704 31.700 0.016 0.000 0.787 313 I N -0.759 119.830 120.570 0.033 0.000 2.264 313 I HA -0.213 3.958 4.170 0.002 0.000 0.248 313 I C 1.938 178.081 176.117 0.045 0.000 1.111 313 I CA 1.461 62.784 61.300 0.038 0.000 1.382 313 I CB -0.740 37.269 38.000 0.014 0.000 1.060 313 I HN -0.218 nan 8.210 nan 0.000 0.418 314 V N -0.113 119.796 119.914 -0.009 0.000 2.287 314 V HA -0.339 3.782 4.120 0.002 0.000 0.248 314 V C 2.252 178.199 176.094 -0.245 0.000 1.053 314 V CA 2.236 64.460 62.300 -0.126 0.000 1.027 314 V CB -1.106 30.521 31.823 -0.327 0.000 0.646 314 V HN 0.396 nan 8.190 nan 0.000 0.447 315 Y N 0.191 120.378 120.300 -0.189 0.000 2.242 315 Y HA -0.091 4.460 4.550 0.002 0.000 0.291 315 Y C 2.680 178.549 175.900 -0.052 0.000 1.137 315 Y CA 1.178 59.105 58.100 -0.287 0.000 1.181 315 Y CB -0.415 37.747 38.460 -0.497 0.000 0.989 315 Y HN 0.086 nan 8.280 nan 0.000 0.527 316 R N -0.410 120.168 120.500 0.131 0.000 2.073 316 R HA -0.190 4.151 4.340 0.002 0.000 0.234 316 R C 2.228 178.600 176.300 0.120 0.000 1.134 316 R CA 1.889 58.063 56.100 0.124 0.000 0.952 316 R CB -0.498 29.858 30.300 0.092 0.000 0.850 316 R HN 0.379 nan 8.270 nan 0.000 0.433 317 M N 0.496 120.152 119.600 0.094 0.000 2.117 317 M HA -0.182 4.299 4.480 0.002 0.000 0.262 317 M C 2.273 178.633 176.300 0.100 0.000 1.065 317 M CA 1.619 56.974 55.300 0.090 0.000 1.114 317 M CB -0.236 32.418 32.600 0.089 0.000 1.361 317 M HN 0.131 nan 8.290 nan 0.000 0.408 318 L N -0.255 121.033 121.223 0.107 0.000 2.131 318 L HA -0.215 4.126 4.340 0.002 0.000 0.210 318 L C 2.213 179.245 176.870 0.270 0.000 1.092 318 L CA 1.000 55.953 54.840 0.187 0.000 0.759 318 L CB -0.483 41.724 42.059 0.248 0.000 0.903 318 L HN 0.342 nan 8.230 nan 0.000 0.435 319 L N -0.808 120.589 121.223 0.290 0.000 2.275 319 L HA -0.165 4.176 4.340 0.002 0.000 0.215 319 L C 2.367 179.336 176.870 0.166 0.000 1.119 319 L CA 0.606 55.605 54.840 0.265 0.000 0.790 319 L CB -0.291 41.935 42.059 0.278 0.000 0.919 319 L HN 0.342 nan 8.230 nan 0.000 0.443 320 Q N -0.523 119.359 119.800 0.138 0.000 2.451 320 Q HA 0.045 4.386 4.340 0.002 0.000 0.206 320 Q C 0.507 176.566 176.000 0.097 0.000 0.947 320 Q CA 0.482 56.346 55.803 0.102 0.000 0.937 320 Q CB 0.211 29.001 28.738 0.087 0.000 1.025 320 Q HN 0.481 nan 8.270 nan 0.000 0.511 321 Q N 0.425 120.295 119.800 0.117 0.000 2.185 321 Q HA 0.132 4.473 4.340 0.002 0.000 0.225 321 Q C -0.439 175.634 176.000 0.122 0.000 0.983 321 Q CA -0.276 55.597 55.803 0.117 0.000 0.950 321 Q CB 0.437 29.251 28.738 0.126 0.000 1.176 321 Q HN -0.056 nan 8.270 nan 0.000 0.510 322 D N 0.877 121.357 120.400 0.134 0.000 2.483 322 D HA 0.134 4.775 4.640 0.002 0.000 0.220 322 D C 0.677 177.052 176.300 0.125 0.000 1.173 322 D CA 0.082 54.147 54.000 0.108 0.000 0.964 322 D CB -0.237 40.620 40.800 0.096 0.000 1.046 322 D HN 0.368 nan 8.370 nan 0.000 0.517 323 L N 1.846 123.118 121.223 0.082 0.000 2.275 323 L HA -0.112 4.229 4.340 0.002 0.000 0.215 323 L C 2.409 179.234 176.870 -0.074 0.000 1.119 323 L CA 0.794 55.658 54.840 0.040 0.000 0.790 323 L CB -0.490 41.561 42.059 -0.013 0.000 0.919 323 L HN 0.358 nan 8.230 nan 0.000 0.443 324 S N -1.530 114.125 115.700 -0.074 0.000 2.419 324 S HA -0.154 4.317 4.470 0.002 0.000 0.233 324 S C 2.000 176.507 174.600 -0.154 0.000 1.016 324 S CA 1.456 59.586 58.200 -0.118 0.000 0.974 324 S CB -0.237 62.910 63.200 -0.089 0.000 0.786 324 S HN 0.320 nan 8.310 nan 0.000 0.492 325 S N -0.238 115.365 115.700 -0.163 0.000 2.478 325 S HA 0.274 4.746 4.470 0.002 0.000 0.222 325 S C -0.589 173.633 174.600 -0.630 0.000 1.008 325 S CA 0.022 57.995 58.200 -0.377 0.000 0.928 325 S CB -0.123 62.826 63.200 -0.419 0.000 0.781 325 S HN 0.668 nan 8.310 nan 0.000 0.518 326 Y N 2.090 122.370 120.300 -0.034 0.000 2.705 326 Y HA 0.389 4.940 4.550 0.002 0.000 0.355 326 Y C -0.099 175.752 175.900 -0.082 0.000 1.039 326 Y CA -1.189 56.917 58.100 0.010 0.000 1.233 326 Y CB 0.484 39.004 38.460 0.100 0.000 1.103 326 Y HN -0.215 nan 8.280 nan 0.000 0.624 327 K N 2.142 122.478 120.400 -0.107 0.000 2.202 327 K HA 0.395 4.716 4.320 0.002 0.000 0.264 327 K C -0.597 175.869 176.600 -0.224 0.000 1.010 327 K CA -0.386 55.682 56.287 -0.366 0.000 0.940 327 K CB 0.778 33.119 32.500 -0.264 0.000 0.983 327 K HN 0.544 nan 8.250 nan 0.000 0.475 328 F N -0.422 119.444 119.950 -0.140 0.000 2.794 328 F HA 0.300 4.828 4.527 0.002 0.000 0.353 328 F C -1.997 173.488 175.800 -0.525 0.000 1.371 328 F CA -2.185 55.572 58.000 -0.405 0.000 1.173 328 F CB 0.725 39.549 39.000 -0.293 0.000 1.693 328 F HN 0.293 nan 8.300 nan 0.000 0.606 329 P HA -0.186 nan 4.420 nan 0.000 0.223 329 P C 1.380 178.640 177.300 -0.067 0.000 1.151 329 P CA 1.631 64.654 63.100 -0.128 0.000 0.787 329 P CB -0.215 31.453 31.700 -0.052 0.000 0.788 330 H N -0.941 118.201 119.070 0.119 0.000 2.457 330 H HA 0.025 4.582 4.556 0.002 0.000 0.294 330 H C 0.891 176.293 175.328 0.123 0.000 1.064 330 H CA -0.156 55.955 56.048 0.104 0.000 1.330 330 H CB -0.918 28.897 29.762 0.088 0.000 1.395 330 H HN 0.079 nan 8.280 nan 0.000 0.541 331 L N 2.609 123.818 121.223 -0.023 0.000 2.462 331 L HA -0.009 4.332 4.340 0.002 0.000 0.272 331 L C 0.887 177.839 176.870 0.135 0.000 1.166 331 L CA 0.554 55.466 54.840 0.120 0.000 0.880 331 L CB 0.865 42.990 42.059 0.110 0.000 1.142 331 L HN 0.221 nan 8.230 nan 0.000 0.473 332 Q N 2.410 122.288 119.800 0.129 0.000 2.477 332 Q HA 0.298 4.639 4.340 0.002 0.000 0.252 332 Q C -0.413 175.656 176.000 0.115 0.000 0.869 332 Q CA 0.086 55.956 55.803 0.113 0.000 0.969 332 Q CB 0.680 29.472 28.738 0.091 0.000 1.144 332 Q HN 0.642 nan 8.270 nan 0.000 0.577 333 N N 0.331 119.092 118.700 0.102 0.000 2.407 333 N HA 0.326 5.068 4.740 0.002 0.000 0.277 333 N C -1.474 174.089 175.510 0.088 0.000 0.995 333 N CA -0.166 52.929 53.050 0.076 0.000 0.903 333 N CB 2.002 40.500 38.487 0.019 0.000 1.218 333 N HN 0.056 nan 8.380 nan 0.000 0.487 334 C N 2.086 121.446 119.300 0.099 0.000 2.344 334 C HA 0.563 5.025 4.460 0.002 0.000 0.326 334 C C 0.527 175.519 174.990 0.003 0.000 1.201 334 C CA -0.906 58.174 59.018 0.104 0.000 1.410 334 C CB 0.102 27.927 27.740 0.141 0.000 2.070 334 C HN 0.532 nan 8.230 nan 0.000 0.445 335 V N 1.210 121.144 119.914 0.033 0.000 2.919 335 V HA 0.966 5.087 4.120 0.002 0.000 0.316 335 V C -0.369 175.775 176.094 0.082 0.000 1.077 335 V CA -0.166 62.147 62.300 0.022 0.000 0.977 335 V CB 1.870 33.686 31.823 -0.012 0.000 1.039 335 V HN 0.731 nan 8.190 nan 0.000 0.441 336 T N 1.052 115.646 114.554 0.066 0.000 2.883 336 T HA 0.759 5.111 4.350 0.002 0.000 0.301 336 T C -1.532 173.209 174.700 0.067 0.000 1.158 336 T CA -0.145 62.001 62.100 0.078 0.000 1.007 336 T CB 1.820 70.687 68.868 -0.001 0.000 1.186 336 T HN 1.378 nan 8.240 nan 0.000 0.499 337 V N 1.541 121.467 119.914 0.020 0.000 3.242 337 V HA 0.721 4.843 4.120 0.002 0.000 0.298 337 V C 0.691 176.709 176.094 -0.126 0.000 1.352 337 V CA 0.872 63.150 62.300 -0.037 0.000 1.052 337 V CB 1.722 33.528 31.823 -0.029 0.000 1.101 337 V HN 1.417 nan 8.190 nan 0.000 0.446 338 G N 3.115 111.805 108.800 -0.184 0.000 2.284 338 G HA2 -0.128 3.834 3.960 0.002 0.000 0.216 338 G HA3 -0.128 3.834 3.960 0.002 0.000 0.216 338 G C 0.045 174.791 174.900 -0.258 0.000 1.009 338 G CA 0.631 45.561 45.100 -0.282 0.000 0.625 338 G HN 1.344 nan 8.290 nan 0.000 0.501 339 E N 0.081 120.162 120.200 -0.198 0.000 2.390 339 E HA 0.567 4.919 4.350 0.002 0.000 0.280 339 E C -0.638 175.873 176.600 -0.148 0.000 0.992 339 E CA -0.069 56.222 56.400 -0.181 0.000 0.790 339 E CB 1.244 30.876 29.700 -0.113 0.000 1.248 339 E HN 0.283 nan 8.360 nan 0.000 0.447 340 S N 2.224 117.833 115.700 -0.151 0.000 2.549 340 S HA 0.184 4.655 4.470 0.002 0.000 0.283 340 S C -0.297 174.291 174.600 -0.019 0.000 1.320 340 S CA -0.551 57.604 58.200 -0.075 0.000 1.058 340 S CB 0.235 63.457 63.200 0.037 0.000 0.882 340 S HN 0.419 nan 8.310 nan 0.000 0.498 341 L N 6.948 128.162 121.223 -0.014 0.000 2.278 341 L HA 0.439 4.780 4.340 0.002 0.000 0.287 341 L C -0.580 176.297 176.870 0.011 0.000 1.072 341 L CA 0.054 54.885 54.840 -0.015 0.000 0.819 341 L CB 0.188 42.221 42.059 -0.043 0.000 1.176 341 L HN 0.645 nan 8.230 nan 0.000 0.435 342 L N 8.238 129.474 121.223 0.022 0.000 2.499 342 L HA 0.103 4.444 4.340 0.002 0.000 0.273 342 L C -1.122 175.769 176.870 0.035 0.000 1.195 342 L CA -1.132 53.730 54.840 0.036 0.000 0.882 342 L CB 0.211 42.297 42.059 0.046 0.000 1.133 342 L HN 0.570 nan 8.230 nan 0.000 0.483 343 P HA -0.203 nan 4.420 nan 0.000 0.217 343 P C 1.458 178.789 177.300 0.052 0.000 1.148 343 P CA 0.804 63.933 63.100 0.048 0.000 0.828 343 P CB 0.235 31.963 31.700 0.048 0.000 0.783 344 E N -0.914 119.317 120.200 0.052 0.000 2.077 344 E HA -0.163 4.188 4.350 0.002 0.000 0.193 344 E C 1.878 178.524 176.600 0.076 0.000 0.989 344 E CA 2.007 58.443 56.400 0.060 0.000 0.800 344 E CB -1.632 28.102 29.700 0.056 0.000 0.746 344 E HN 0.341 nan 8.360 nan 0.000 0.452 345 T N 1.135 115.730 114.554 0.069 0.000 2.737 345 T HA -0.097 4.254 4.350 0.002 0.000 0.265 345 T C 1.879 176.638 174.700 0.098 0.000 1.038 345 T CA 1.346 63.496 62.100 0.084 0.000 1.144 345 T CB -0.537 68.356 68.868 0.042 0.000 0.866 345 T HN 0.281 nan 8.240 nan 0.000 0.434 346 L N 1.665 122.920 121.223 0.054 0.000 2.012 346 L HA -0.100 4.241 4.340 0.002 0.000 0.210 346 L C 2.393 179.341 176.870 0.129 0.000 1.073 346 L CA 2.008 56.887 54.840 0.064 0.000 0.748 346 L CB -0.729 41.353 42.059 0.039 0.000 0.891 346 L HN 0.085 nan 8.230 nan 0.000 0.431 347 E N -0.148 120.113 120.200 0.102 0.000 2.047 347 E HA -0.192 4.159 4.350 0.002 0.000 0.191 347 E C 2.003 178.669 176.600 0.110 0.000 0.987 347 E CA 1.454 57.910 56.400 0.093 0.000 0.799 347 E CB -0.358 29.382 29.700 0.067 0.000 0.752 347 E HN 0.546 nan 8.360 nan 0.000 0.449 348 N N 0.193 118.971 118.700 0.130 0.000 2.120 348 N HA -0.179 4.562 4.740 0.002 0.000 0.188 348 N C 1.585 177.208 175.510 0.189 0.000 1.024 348 N CA 1.219 54.353 53.050 0.139 0.000 0.852 348 N CB -0.742 37.836 38.487 0.153 0.000 1.003 348 N HN 0.391 nan 8.380 nan 0.000 0.424 349 W N 2.217 123.545 121.300 0.046 0.000 2.358 349 W HA -0.127 4.534 4.660 0.002 0.000 0.303 349 W C 1.862 178.414 176.519 0.056 0.000 1.208 349 W CA 1.037 58.421 57.345 0.065 0.000 1.274 349 W CB -0.074 29.405 29.460 0.032 0.000 1.138 349 W HN 0.099 nan 8.180 nan 0.000 0.515 350 R N 0.090 120.685 120.500 0.158 0.000 2.081 350 R HA -0.123 4.218 4.340 0.002 0.000 0.235 350 R C 2.541 178.820 176.300 -0.035 0.000 1.131 350 R CA 1.747 57.874 56.100 0.044 0.000 0.960 350 R CB -0.840 29.507 30.300 0.079 0.000 0.856 350 R HN 0.105 nan 8.270 nan 0.000 0.436 351 A N 0.711 123.526 122.820 -0.009 0.000 1.902 351 A HA -0.163 4.159 4.320 0.002 0.000 0.217 351 A C 1.955 179.491 177.584 -0.080 0.000 1.181 351 A CA 1.151 53.171 52.037 -0.029 0.000 0.623 351 A CB -0.185 18.816 19.000 0.003 0.000 0.818 351 A HN 0.199 nan 8.150 nan 0.000 0.443 352 Q N -1.078 118.653 119.800 -0.116 0.000 2.269 352 Q HA -0.045 4.296 4.340 0.002 0.000 0.201 352 Q C 1.861 177.681 176.000 -0.299 0.000 0.946 352 Q CA 1.795 57.494 55.803 -0.173 0.000 0.877 352 Q CB 0.012 28.664 28.738 -0.144 0.000 0.963 352 Q HN 0.867 nan 8.270 nan 0.000 0.472 353 T N -5.599 108.713 114.554 -0.404 0.000 2.958 353 T HA 0.326 4.677 4.350 0.002 0.000 0.256 353 T C 1.332 175.866 174.700 -0.277 0.000 0.983 353 T CA 0.773 62.593 62.100 -0.466 0.000 0.924 353 T CB 0.818 69.220 68.868 -0.778 0.000 1.136 353 T HN 0.283 nan 8.240 nan 0.000 0.506 354 G N 1.603 110.287 108.800 -0.194 0.000 2.184 354 G HA2 -0.199 3.762 3.960 0.002 0.000 0.264 354 G HA3 -0.199 3.762 3.960 0.002 0.000 0.264 354 G C -0.116 174.766 174.900 -0.031 0.000 0.975 354 G CA 0.464 45.509 45.100 -0.091 0.000 0.642 354 G HN 0.673 nan 8.290 nan 0.000 0.536 355 L N 0.659 121.864 121.223 -0.031 0.000 2.334 355 L HA 0.547 4.888 4.340 0.002 0.000 0.272 355 L C -0.113 176.906 176.870 0.247 0.000 1.020 355 L CA -1.278 53.640 54.840 0.131 0.000 0.812 355 L CB 1.086 43.302 42.059 0.262 0.000 1.264 355 L HN -0.061 nan 8.230 nan 0.000 0.439 356 D N 1.759 122.285 120.400 0.209 0.000 2.313 356 D HA 0.415 5.056 4.640 0.002 0.000 0.247 356 D C -0.223 176.172 176.300 0.158 0.000 1.094 356 D CA 0.097 54.204 54.000 0.178 0.000 0.925 356 D CB 1.751 42.617 40.800 0.110 0.000 1.188 356 D HN 0.217 nan 8.370 nan 0.000 0.430 357 I N 1.546 122.125 120.570 0.015 0.000 2.354 357 I HA 0.269 4.441 4.170 0.002 0.000 0.292 357 I C 0.440 176.506 176.117 -0.085 0.000 0.989 357 I CA -0.636 60.539 61.300 -0.208 0.000 1.188 357 I CB 1.179 38.847 38.000 -0.552 0.000 1.342 357 I HN -0.056 nan 8.210 nan 0.000 0.457 358 R N 5.174 125.649 120.500 -0.043 0.000 2.229 358 R HA 0.317 4.659 4.340 0.002 0.000 0.332 358 R C -0.355 175.980 176.300 0.058 0.000 0.989 358 R CA -0.613 55.511 56.100 0.041 0.000 0.842 358 R CB 1.646 31.998 30.300 0.087 0.000 1.119 358 R HN 0.591 nan 8.270 nan 0.000 0.456 359 E N 1.806 122.045 120.200 0.066 0.000 2.366 359 E HA 0.134 4.485 4.350 0.002 0.000 0.266 359 E C -0.521 176.152 176.600 0.120 0.000 1.051 359 E CA -0.135 56.307 56.400 0.070 0.000 0.884 359 E CB 0.916 30.651 29.700 0.058 0.000 1.006 359 E HN 0.645 nan 8.360 nan 0.000 0.417 360 S N 2.625 118.393 115.700 0.113 0.000 2.704 360 S HA 0.556 5.027 4.470 0.002 0.000 0.296 360 S C -1.381 173.263 174.600 0.073 0.000 1.138 360 S CA -0.850 57.392 58.200 0.071 0.000 0.875 360 S CB 1.406 64.630 63.200 0.040 0.000 1.151 360 S HN 0.559 nan 8.310 nan 0.000 0.500 361 Y N -0.560 119.654 120.300 -0.144 0.000 2.513 361 Y HA 0.703 5.255 4.550 0.002 0.000 0.340 361 Y C -0.376 175.420 175.900 -0.172 0.000 1.055 361 Y CA 0.257 58.263 58.100 -0.158 0.000 1.020 361 Y CB 1.449 39.829 38.460 -0.134 0.000 1.301 361 Y HN 1.351 nan 8.280 nan 0.000 0.453 362 G N 4.040 112.368 108.800 -0.787 0.000 2.441 362 G HA2 0.517 4.478 3.960 0.002 0.000 0.294 362 G HA3 0.517 4.478 3.960 0.002 0.000 0.294 362 G C -2.269 172.262 174.900 -0.614 0.000 1.393 362 G CA -0.805 43.872 45.100 -0.706 0.000 0.796 362 G HN 0.873 nan 8.290 nan 0.000 0.494 363 Q N -1.839 117.714 119.800 -0.411 0.000 2.605 363 Q HA 0.637 4.978 4.340 0.002 0.000 0.296 363 Q C 0.418 176.284 176.000 -0.223 0.000 1.056 363 Q CA -0.339 55.291 55.803 -0.289 0.000 0.778 363 Q CB 1.207 29.820 28.738 -0.208 0.000 1.497 363 Q HN 0.296 nan 8.270 nan 0.000 0.443 364 T N 0.487 114.933 114.554 -0.181 0.000 2.699 364 T HA -0.183 4.169 4.350 0.002 0.000 0.268 364 T C 0.995 175.624 174.700 -0.119 0.000 1.036 364 T CA 2.286 64.299 62.100 -0.147 0.000 1.147 364 T CB -0.189 68.638 68.868 -0.067 0.000 0.862 364 T HN 0.609 nan 8.240 nan 0.000 0.446 365 E N 0.602 120.600 120.200 -0.336 0.000 2.268 365 E HA -0.043 4.308 4.350 0.002 0.000 0.195 365 E C 2.276 178.565 176.600 -0.518 0.000 0.995 365 E CA 1.370 57.245 56.400 -0.875 0.000 0.836 365 E CB -0.095 28.859 29.700 -1.244 0.000 0.763 365 E HN 0.709 nan 8.360 nan 0.000 0.491 366 T N -4.231 110.176 114.554 -0.245 0.000 3.004 366 T HA 0.438 4.789 4.350 0.002 0.000 0.266 366 T C 1.230 175.930 174.700 -0.000 0.000 0.986 366 T CA 0.046 62.059 62.100 -0.146 0.000 0.902 366 T CB 0.285 69.050 68.868 -0.172 0.000 1.118 366 T HN 0.230 nan 8.240 nan 0.000 0.522 367 G N 2.238 110.988 108.800 -0.084 0.000 2.574 367 G HA2 -0.220 3.741 3.960 0.002 0.000 0.282 367 G HA3 -0.220 3.741 3.960 0.002 0.000 0.282 367 G C -0.255 174.535 174.900 -0.184 0.000 1.257 367 G CA -0.105 44.905 45.100 -0.151 0.000 0.956 367 G HN 0.980 nan 8.290 nan 0.000 0.560 368 L N 1.297 122.366 121.223 -0.257 0.000 2.500 368 L HA 0.556 4.897 4.340 0.002 0.000 0.272 368 L C 1.511 178.213 176.870 -0.280 0.000 1.149 368 L CA 1.792 56.401 54.840 -0.384 0.000 0.897 368 L CB 0.778 42.442 42.059 -0.657 0.000 1.178 368 L HN 0.664 nan 8.230 nan 0.000 0.473 369 T N 2.579 117.034 114.554 -0.165 0.000 3.056 369 T HA 0.230 4.581 4.350 0.002 0.000 0.243 369 T C 0.141 174.871 174.700 0.050 0.000 0.995 369 T CA 0.362 62.513 62.100 0.085 0.000 1.091 369 T CB 0.157 69.043 68.868 0.030 0.000 0.990 369 T HN 0.592 nan 8.240 nan 0.000 0.464 370 C N 2.443 121.761 119.300 0.031 0.000 2.994 370 C HA 0.940 5.401 4.460 0.002 0.000 0.304 370 C C -0.801 174.166 174.990 -0.039 0.000 1.273 370 C CA -1.131 57.902 59.018 0.024 0.000 1.537 370 C CB 1.903 29.691 27.740 0.081 0.000 2.001 370 C HN 0.611 nan 8.230 nan 0.000 0.471 371 M N 0.554 120.131 119.600 -0.038 0.000 2.790 371 M HA 0.529 5.010 4.480 0.002 0.000 0.272 371 M C -2.310 174.000 176.300 0.017 0.000 1.168 371 M CA -0.376 54.919 55.300 -0.008 0.000 0.829 371 M CB 0.993 33.544 32.600 -0.081 0.000 1.675 371 M HN 0.350 nan 8.290 nan 0.000 0.505 372 V N 3.259 123.222 119.914 0.082 0.000 2.368 372 V HA 0.419 4.540 4.120 0.002 0.000 0.266 372 V C 0.808 176.983 176.094 0.135 0.000 1.045 372 V CA -0.096 62.254 62.300 0.082 0.000 0.899 372 V CB 0.503 32.403 31.823 0.127 0.000 1.006 372 V HN 0.942 nan 8.190 nan 0.000 0.470 373 S N 4.061 119.828 115.700 0.111 0.000 2.624 373 S HA 0.262 4.733 4.470 0.002 0.000 0.263 373 S C 1.122 175.791 174.600 0.116 0.000 1.287 373 S CA -0.417 57.870 58.200 0.144 0.000 0.990 373 S CB 0.957 64.228 63.200 0.119 0.000 0.950 373 S HN 0.693 nan 8.310 nan 0.000 0.561 374 K N -0.010 120.454 120.400 0.106 0.000 2.280 374 K HA -0.097 4.224 4.320 0.002 0.000 0.202 374 K C 1.506 178.153 176.600 0.078 0.000 1.047 374 K CA 1.613 57.949 56.287 0.083 0.000 0.942 374 K CB -0.629 31.911 32.500 0.066 0.000 0.739 374 K HN 0.876 nan 8.250 nan 0.000 0.457 375 T N -2.082 112.519 114.554 0.079 0.000 3.105 375 T HA 0.277 4.628 4.350 0.002 0.000 0.253 375 T C 0.527 175.275 174.700 0.080 0.000 1.047 375 T CA -0.414 61.729 62.100 0.072 0.000 0.944 375 T CB 0.049 68.955 68.868 0.063 0.000 1.016 375 T HN -0.044 nan 8.240 nan 0.000 0.544 376 M N 2.032 121.690 119.600 0.096 0.000 2.367 376 M HA 0.540 5.021 4.480 0.002 0.000 0.339 376 M C 0.527 176.919 176.300 0.152 0.000 1.177 376 M CA -0.716 54.662 55.300 0.130 0.000 1.068 376 M CB 1.276 33.945 32.600 0.116 0.000 1.602 376 M HN 0.198 nan 8.290 nan 0.000 0.457 377 K N 3.103 123.605 120.400 0.170 0.000 2.448 377 K HA 0.349 4.671 4.320 0.002 0.000 0.278 377 K C -0.574 176.127 176.600 0.168 0.000 1.009 377 K CA 0.101 56.458 56.287 0.116 0.000 0.995 377 K CB -0.391 32.130 32.500 0.035 0.000 0.917 377 K HN 0.706 nan 8.250 nan 0.000 0.481 378 I N 2.617 123.255 120.570 0.114 0.000 2.371 378 I HA 0.163 4.334 4.170 0.002 0.000 0.290 378 I C 0.430 176.580 176.117 0.056 0.000 1.028 378 I CA -0.248 61.132 61.300 0.133 0.000 1.345 378 I CB 1.317 39.381 38.000 0.107 0.000 1.407 378 I HN 0.582 nan 8.210 nan 0.000 0.501 379 K N 7.817 128.253 120.400 0.059 0.000 2.389 379 K HA 0.386 4.707 4.320 0.002 0.000 0.261 379 K C -2.478 174.229 176.600 0.179 0.000 1.014 379 K CA -1.808 54.468 56.287 -0.018 0.000 0.920 379 K CB 1.013 33.303 32.500 -0.350 0.000 1.149 379 K HN 0.197 nan 8.250 nan 0.000 0.444 380 P HA -0.111 nan 4.420 nan 0.000 0.261 380 P C 0.807 178.230 177.300 0.205 0.000 1.173 380 P CA 1.082 64.270 63.100 0.146 0.000 0.760 380 P CB 0.532 32.288 31.700 0.094 0.000 0.783 381 G N 1.253 110.132 108.800 0.132 0.000 2.195 381 G HA2 -0.242 3.720 3.960 0.002 0.000 0.246 381 G HA3 -0.242 3.720 3.960 0.002 0.000 0.246 381 G C -0.321 174.513 174.900 -0.111 0.000 0.984 381 G CA -0.383 44.723 45.100 0.010 0.000 0.633 381 G HN 0.478 nan 8.290 nan 0.000 0.525 382 Y N -0.335 120.021 120.300 0.093 0.000 2.446 382 Y HA 0.579 5.131 4.550 0.002 0.000 0.338 382 Y C 1.368 177.361 175.900 0.155 0.000 1.055 382 Y CA -0.629 57.559 58.100 0.146 0.000 1.101 382 Y CB 1.599 40.189 38.460 0.216 0.000 1.221 382 Y HN 0.110 nan 8.280 nan 0.000 0.460 383 M N 0.368 120.139 119.600 0.285 0.000 2.383 383 M HA 0.619 5.100 4.480 0.002 0.000 0.247 383 M C 0.653 177.051 176.300 0.163 0.000 1.117 383 M CA 0.401 55.802 55.300 0.168 0.000 0.995 383 M CB 0.268 32.898 32.600 0.050 0.000 1.480 383 M HN 0.744 nan 8.290 nan 0.000 0.485 384 G N 1.086 110.003 108.800 0.194 0.000 2.512 384 G HA2 -0.111 3.851 3.960 0.002 0.000 0.210 384 G HA3 -0.111 3.851 3.960 0.002 0.000 0.210 384 G C -0.415 174.443 174.900 -0.069 0.000 1.295 384 G CA -0.351 44.700 45.100 -0.081 0.000 0.934 384 G HN 0.792 nan 8.290 nan 0.000 0.554 385 T N -1.951 112.521 114.554 -0.137 0.000 2.926 385 T HA 0.906 5.257 4.350 0.002 0.000 0.289 385 T C 0.574 175.338 174.700 0.107 0.000 1.054 385 T CA 0.685 62.791 62.100 0.010 0.000 1.015 385 T CB 1.550 70.311 68.868 -0.180 0.000 1.167 385 T HN 2.413 nan 8.240 nan 0.000 0.526 386 A N 0.737 123.682 122.820 0.208 0.000 2.540 386 A HA 0.572 4.894 4.320 0.002 0.000 0.239 386 A C 0.860 178.456 177.584 0.020 0.000 1.061 386 A CA -0.081 52.044 52.037 0.148 0.000 0.758 386 A CB -0.947 18.183 19.000 0.217 0.000 0.991 386 A HN 1.426 nan 8.150 nan 0.000 0.502 387 A N 2.563 125.345 122.820 -0.064 0.000 2.287 387 A HA 0.637 4.958 4.320 0.002 0.000 0.273 387 A C 1.242 178.656 177.584 -0.284 0.000 1.091 387 A CA 0.670 52.572 52.037 -0.224 0.000 0.817 387 A CB 0.038 18.804 19.000 -0.390 0.000 1.069 387 A HN 2.678 nan 8.150 nan 0.000 0.492 388 S N -0.756 114.777 115.700 -0.278 0.000 4.050 388 S HA -0.306 4.166 4.470 0.002 0.000 0.602 388 S C 1.013 175.515 174.600 -0.164 0.000 2.030 388 S CA 1.435 59.470 58.200 -0.275 0.000 4.208 388 S CB -1.631 61.276 63.200 -0.488 0.000 0.290 388 S HN 1.516 nan 8.310 nan 0.000 0.615 389 C N 1.611 120.819 119.300 -0.153 0.000 2.780 389 C HA 0.452 4.913 4.460 0.002 0.000 0.287 389 C C -0.064 175.006 174.990 0.134 0.000 1.288 389 C CA -0.715 58.300 59.018 -0.005 0.000 1.713 389 C CB -1.699 26.043 27.740 0.003 0.000 1.955 389 C HN 0.547 nan 8.230 nan 0.000 0.613 390 Y N 1.874 122.156 120.300 -0.030 0.000 2.526 390 Y HA 0.230 4.781 4.550 0.002 0.000 0.330 390 Y C 0.534 176.455 175.900 0.034 0.000 1.156 390 Y CA -0.260 57.832 58.100 -0.013 0.000 1.419 390 Y CB -0.063 38.382 38.460 -0.024 0.000 1.250 390 Y HN 0.185 nan 8.280 nan 0.000 0.540 391 D N 3.285 123.802 120.400 0.195 0.000 2.456 391 D HA 0.293 4.935 4.640 0.002 0.000 0.219 391 D C -1.072 175.375 176.300 0.245 0.000 1.126 391 D CA -0.152 53.960 54.000 0.186 0.000 0.890 391 D CB 0.181 41.055 40.800 0.123 0.000 1.025 391 D HN 0.165 nan 8.370 nan 0.000 0.511 392 V N 4.596 124.672 119.914 0.270 0.000 2.407 392 V HA 0.409 4.531 4.120 0.002 0.000 0.278 392 V C 0.293 176.619 176.094 0.387 0.000 1.037 392 V CA -0.564 61.876 62.300 0.234 0.000 0.900 392 V CB 1.359 33.188 31.823 0.009 0.000 0.983 392 V HN 0.451 nan 8.190 nan 0.000 0.459 393 Q N 3.185 123.163 119.800 0.296 0.000 2.544 393 Q HA 0.574 4.916 4.340 0.002 0.000 0.291 393 Q C -1.251 174.824 176.000 0.125 0.000 1.068 393 Q CA -0.843 55.107 55.803 0.245 0.000 0.785 393 Q CB 3.021 31.808 28.738 0.081 0.000 1.481 393 Q HN 0.464 nan 8.270 nan 0.000 0.430 394 I N 2.780 123.417 120.570 0.112 0.000 2.331 394 I HA 0.417 4.588 4.170 0.002 0.000 0.292 394 I C 0.485 176.523 176.117 -0.131 0.000 0.998 394 I CA -0.386 60.922 61.300 0.014 0.000 1.267 394 I CB 0.249 38.282 38.000 0.054 0.000 1.386 394 I HN 0.547 nan 8.210 nan 0.000 0.476 395 I N 2.974 123.426 120.570 -0.197 0.000 2.892 395 I HA 0.648 4.819 4.170 0.002 0.000 0.306 395 I C -0.499 175.528 176.117 -0.151 0.000 1.078 395 I CA -0.885 60.261 61.300 -0.258 0.000 1.032 395 I CB 2.301 39.992 38.000 -0.514 0.000 1.229 395 I HN 0.452 nan 8.210 nan 0.000 0.435 396 D N 2.430 122.759 120.400 -0.119 0.000 2.478 396 D HA 0.070 4.712 4.640 0.002 0.000 0.269 396 D C 0.725 176.986 176.300 -0.065 0.000 1.232 396 D CA -0.145 53.809 54.000 -0.077 0.000 1.059 396 D CB 0.362 41.129 40.800 -0.054 0.000 1.104 396 D HN 0.744 nan 8.370 nan 0.000 0.566 397 D N -1.598 118.773 120.400 -0.048 0.000 2.263 397 D HA -0.210 4.431 4.640 0.002 0.000 0.208 397 D C 1.433 177.717 176.300 -0.025 0.000 0.971 397 D CA 1.828 55.805 54.000 -0.039 0.000 0.867 397 D CB -0.441 40.338 40.800 -0.034 0.000 0.929 397 D HN 0.512 nan 8.370 nan 0.000 0.492 398 K N 0.592 120.981 120.400 -0.018 0.000 2.426 398 K HA 0.346 4.667 4.320 0.002 0.000 0.193 398 K C 1.780 178.392 176.600 0.020 0.000 1.028 398 K CA 0.814 57.102 56.287 0.001 0.000 1.047 398 K CB -0.628 31.874 32.500 0.004 0.000 0.821 398 K HN 0.460 nan 8.250 nan 0.000 0.513 399 G N 0.432 109.233 108.800 0.002 0.000 2.141 399 G HA2 -0.227 3.734 3.960 0.002 0.000 0.242 399 G HA3 -0.227 3.734 3.960 0.002 0.000 0.242 399 G C -0.145 174.777 174.900 0.035 0.000 0.982 399 G CA 0.125 45.247 45.100 0.037 0.000 0.662 399 G HN 0.659 nan 8.290 nan 0.000 0.527 400 N N -0.620 118.072 118.700 -0.013 0.000 2.509 400 N HA 0.507 5.249 4.740 0.002 0.000 0.287 400 N C 0.392 175.853 175.510 -0.082 0.000 1.121 400 N CA -0.704 52.345 53.050 -0.002 0.000 0.977 400 N CB 1.904 40.399 38.487 0.013 0.000 1.167 400 N HN 0.049 nan 8.380 nan 0.000 0.476 401 V N 2.814 122.702 119.914 -0.044 0.000 2.599 401 V HA 0.020 4.142 4.120 0.002 0.000 0.300 401 V C 0.380 176.451 176.094 -0.038 0.000 1.034 401 V CA 0.202 62.465 62.300 -0.062 0.000 1.115 401 V CB -0.101 31.742 31.823 0.034 0.000 0.934 401 V HN 0.456 nan 8.190 nan 0.000 0.485 402 L N 7.403 128.595 121.223 -0.051 0.000 2.344 402 L HA 0.531 4.873 4.340 0.002 0.000 0.272 402 L C -1.888 174.969 176.870 -0.021 0.000 1.035 402 L CA -1.790 53.029 54.840 -0.035 0.000 0.807 402 L CB 1.738 43.770 42.059 -0.044 0.000 1.237 402 L HN 0.479 nan 8.230 nan 0.000 0.442 403 P HA 0.218 nan 4.420 nan 0.000 0.274 403 P C -2.669 174.615 177.300 -0.026 0.000 1.246 403 P CA -1.504 61.586 63.100 -0.017 0.000 0.795 403 P CB -0.476 31.215 31.700 -0.015 0.000 1.006 404 P HA 0.018 nan 4.420 nan 0.000 0.267 404 P C 0.777 178.059 177.300 -0.029 0.000 1.200 404 P CA 0.866 63.941 63.100 -0.042 0.000 0.772 404 P CB -0.035 31.637 31.700 -0.045 0.000 0.855 405 G N 1.114 109.899 108.800 -0.025 0.000 2.143 405 G HA2 -0.169 3.792 3.960 0.002 0.000 0.249 405 G HA3 -0.169 3.792 3.960 0.002 0.000 0.249 405 G C -0.025 174.862 174.900 -0.021 0.000 0.981 405 G CA 0.151 45.242 45.100 -0.015 0.000 0.665 405 G HN 0.713 nan 8.290 nan 0.000 0.528 406 T N 0.481 115.020 114.554 -0.025 0.000 2.792 406 T HA 0.508 4.859 4.350 0.002 0.000 0.280 406 T C -0.123 174.557 174.700 -0.035 0.000 0.990 406 T CA -0.460 61.622 62.100 -0.030 0.000 0.960 406 T CB 2.280 71.130 68.868 -0.030 0.000 0.939 406 T HN 0.372 nan 8.240 nan 0.000 0.439 407 E N 1.851 122.023 120.200 -0.046 0.000 2.360 407 E HA 0.482 4.833 4.350 0.002 0.000 0.269 407 E C 0.307 176.871 176.600 -0.060 0.000 1.022 407 E CA -0.117 56.247 56.400 -0.059 0.000 0.887 407 E CB 0.396 30.048 29.700 -0.080 0.000 0.990 407 E HN 0.872 nan 8.360 nan 0.000 0.426 408 G N 3.432 112.195 108.800 -0.061 0.000 2.664 408 G HA2 0.133 4.095 3.960 0.002 0.000 0.303 408 G HA3 0.133 4.095 3.960 0.002 0.000 0.303 408 G C -1.411 173.447 174.900 -0.070 0.000 1.243 408 G CA -0.659 44.400 45.100 -0.068 0.000 0.826 408 G HN 0.530 nan 8.290 nan 0.000 0.498 409 D N 0.597 120.951 120.400 -0.078 0.000 2.177 409 D HA 0.419 5.060 4.640 0.002 0.000 0.247 409 D C 0.166 176.427 176.300 -0.065 0.000 1.063 409 D CA -0.036 53.920 54.000 -0.074 0.000 0.867 409 D CB 2.239 42.987 40.800 -0.086 0.000 1.168 409 D HN 0.248 nan 8.370 nan 0.000 0.445 410 I N 1.396 121.947 120.570 -0.032 0.000 2.471 410 I HA 0.339 4.510 4.170 0.002 0.000 0.286 410 I C 1.090 177.204 176.117 -0.005 0.000 1.079 410 I CA 0.068 61.356 61.300 -0.020 0.000 1.398 410 I CB 0.966 38.952 38.000 -0.023 0.000 1.403 410 I HN 0.241 nan 8.210 nan 0.000 0.530 411 G N 6.562 115.368 108.800 0.011 0.000 2.619 411 G HA2 0.764 4.725 3.960 0.002 0.000 0.296 411 G HA3 0.764 4.725 3.960 0.002 0.000 0.296 411 G C -1.152 173.943 174.900 0.324 0.000 1.334 411 G CA -0.594 44.601 45.100 0.158 0.000 0.934 411 G HN 0.464 nan 8.290 nan 0.000 0.476 412 I N 0.596 121.400 120.570 0.390 0.000 2.406 412 I HA 0.401 4.572 4.170 0.002 0.000 0.290 412 I C 0.527 176.713 176.117 0.115 0.000 0.999 412 I CA -0.824 60.603 61.300 0.212 0.000 1.124 412 I CB 2.153 40.081 38.000 -0.120 0.000 1.289 412 I HN 0.343 nan 8.210 nan 0.000 0.441 413 R N 4.827 125.237 120.500 -0.149 0.000 2.446 413 R HA 0.133 4.474 4.340 0.002 0.000 0.314 413 R C 0.629 176.762 176.300 -0.278 0.000 1.003 413 R CA 0.095 55.848 56.100 -0.579 0.000 1.018 413 R CB 0.551 30.537 30.300 -0.522 0.000 0.945 413 R HN 0.707 nan 8.270 nan 0.000 0.419 414 V N 0.559 120.345 119.914 -0.213 0.000 3.556 414 V HA 0.317 4.438 4.120 0.002 0.000 0.287 414 V C -0.030 176.022 176.094 -0.070 0.000 1.422 414 V CA 0.069 62.300 62.300 -0.116 0.000 1.038 414 V CB 0.002 31.852 31.823 0.044 0.000 0.850 414 V HN 0.512 nan 8.190 nan 0.000 0.437 415 K N 1.682 122.027 120.400 -0.091 0.000 2.371 415 K HA 0.535 4.856 4.320 0.002 0.000 0.251 415 K C -2.339 174.211 176.600 -0.084 0.000 0.934 415 K CA -1.570 54.689 56.287 -0.047 0.000 0.798 415 K CB 2.687 35.190 32.500 0.004 0.000 1.204 415 K HN -0.124 nan 8.250 nan 0.000 0.427 416 P HA 0.062 nan 4.420 nan 0.000 0.241 416 P C -0.183 177.093 177.300 -0.040 0.000 1.191 416 P CA 0.618 63.703 63.100 -0.026 0.000 0.771 416 P CB 0.441 32.131 31.700 -0.017 0.000 0.929 417 I N 0.519 121.048 120.570 -0.068 0.000 2.389 417 I HA 0.318 4.489 4.170 0.002 0.000 0.288 417 I C 0.574 176.605 176.117 -0.142 0.000 0.999 417 I CA -1.150 60.096 61.300 -0.090 0.000 1.129 417 I CB 2.181 40.139 38.000 -0.071 0.000 1.288 417 I HN -0.267 nan 8.210 nan 0.000 0.444 418 R N 8.665 129.035 120.500 -0.217 0.000 2.296 418 R HA 0.291 4.632 4.340 0.002 0.000 0.323 418 R C -2.291 173.850 176.300 -0.266 0.000 1.067 418 R CA -1.245 54.644 56.100 -0.351 0.000 0.946 418 R CB 0.631 30.521 30.300 -0.683 0.000 0.991 418 R HN 0.274 nan 8.270 nan 0.000 0.448 419 P HA -0.028 nan 4.420 nan 0.000 0.269 419 P C -0.184 177.087 177.300 -0.049 0.000 1.215 419 P CA 0.068 63.133 63.100 -0.059 0.000 0.780 419 P CB 0.660 32.414 31.700 0.090 0.000 0.898 420 I N 1.230 121.789 120.570 -0.019 0.000 2.662 420 I HA 0.156 4.327 4.170 0.002 0.000 0.285 420 I C 1.707 177.847 176.117 0.038 0.000 1.161 420 I CA 1.447 62.723 61.300 -0.039 0.000 1.415 420 I CB -0.601 37.355 38.000 -0.073 0.000 1.385 420 I HN 0.780 nan 8.210 nan 0.000 0.552 421 G N 6.012 114.830 108.800 0.031 0.000 2.480 421 G HA2 -0.152 3.810 3.960 0.002 0.000 0.193 421 G HA3 -0.152 3.810 3.960 0.002 0.000 0.193 421 G C 0.179 175.161 174.900 0.137 0.000 1.004 421 G CA -0.738 44.424 45.100 0.103 0.000 0.696 421 G HN 0.379 nan 8.290 nan 0.000 0.478 422 I N 3.484 124.045 120.570 -0.015 0.000 2.529 422 I HA 0.354 4.526 4.170 0.002 0.000 0.284 422 I C 1.526 177.570 176.117 -0.121 0.000 1.082 422 I CA -1.184 60.006 61.300 -0.183 0.000 1.406 422 I CB -0.373 37.358 38.000 -0.448 0.000 1.405 422 I HN 0.351 nan 8.210 nan 0.000 0.548 423 F N 4.188 123.844 119.950 -0.489 0.000 2.587 423 F HA 0.080 4.608 4.527 0.002 0.000 0.327 423 F C 1.255 176.834 175.800 -0.369 0.000 1.232 423 F CA -0.373 57.219 58.000 -0.680 0.000 1.353 423 F CB 0.248 38.645 39.000 -1.005 0.000 1.156 423 F HN 0.431 nan 8.300 nan 0.000 0.599 424 S N 0.487 115.857 115.700 -0.549 0.000 2.470 424 S HA 0.382 4.854 4.470 0.002 0.000 0.225 424 S C 0.555 174.835 174.600 -0.532 0.000 1.006 424 S CA 0.551 58.529 58.200 -0.370 0.000 0.934 424 S CB -0.242 62.817 63.200 -0.235 0.000 0.778 424 S HN 1.263 nan 8.310 nan 0.000 0.517 425 G N 0.032 107.900 108.800 -1.552 0.000 2.347 425 G HA2 0.134 4.095 3.960 0.002 0.000 0.477 425 G HA3 0.134 4.095 3.960 0.002 0.000 0.477 425 G C -1.716 172.621 174.900 -0.937 0.000 1.349 425 G CA -1.205 43.001 45.100 -1.491 0.000 1.000 425 G HN 0.081 nan 8.290 nan 0.000 0.605 426 Y N -0.172 119.994 120.300 -0.223 0.000 2.335 426 Y HA 0.441 4.992 4.550 0.002 0.000 0.331 426 Y C 1.352 177.196 175.900 -0.093 0.000 1.094 426 Y CA -0.539 57.557 58.100 -0.006 0.000 1.253 426 Y CB 1.236 39.757 38.460 0.102 0.000 1.203 426 Y HN 0.376 nan 8.280 nan 0.000 0.508 427 V N 4.863 124.810 119.914 0.055 0.000 2.599 427 V HA -0.066 4.055 4.120 0.002 0.000 0.300 427 V C 0.256 176.348 176.094 -0.003 0.000 1.034 427 V CA 0.334 62.619 62.300 -0.024 0.000 1.115 427 V CB 0.251 32.035 31.823 -0.066 0.000 0.934 427 V HN 0.947 nan 8.190 nan 0.000 0.485 428 D N 2.905 123.293 120.400 -0.019 0.000 3.046 428 D HA -0.179 4.462 4.640 0.002 0.000 0.210 428 D C 0.432 176.733 176.300 0.000 0.000 1.124 428 D CA 1.378 55.371 54.000 -0.013 0.000 0.986 428 D CB -1.035 39.758 40.800 -0.012 0.000 1.118 428 D HN 0.792 nan 8.370 nan 0.000 0.416 429 N N -0.202 118.510 118.700 0.019 0.000 2.672 429 N HA 0.094 4.836 4.740 0.002 0.000 0.295 429 N C -2.045 173.493 175.510 0.045 0.000 1.924 429 N CA -0.716 52.358 53.050 0.040 0.000 0.851 429 N CB 1.591 40.118 38.487 0.068 0.000 1.281 429 N HN 0.077 nan 8.380 nan 0.000 0.494 430 P HA -0.072 nan 4.420 nan 0.000 0.222 430 P C 0.531 177.799 177.300 -0.053 0.000 1.147 430 P CA 1.103 64.157 63.100 -0.078 0.000 0.790 430 P CB 0.566 32.203 31.700 -0.105 0.000 0.780 431 D N 0.285 120.675 120.400 -0.015 0.000 2.149 431 D HA -0.071 4.570 4.640 0.002 0.000 0.201 431 D C 1.921 178.235 176.300 0.024 0.000 0.972 431 D CA 1.032 55.027 54.000 -0.009 0.000 0.835 431 D CB -0.269 40.526 40.800 -0.008 0.000 0.966 431 D HN 0.244 nan 8.370 nan 0.000 0.476 432 K N -0.006 120.434 120.400 0.067 0.000 2.097 432 K HA -0.040 4.282 4.320 0.002 0.000 0.205 432 K C 2.051 178.825 176.600 0.291 0.000 1.050 432 K CA 1.121 57.478 56.287 0.117 0.000 0.938 432 K CB -0.094 32.432 32.500 0.044 0.000 0.718 432 K HN 0.051 nan 8.250 nan 0.000 0.442 433 T N 1.217 115.968 114.554 0.329 0.000 2.708 433 T HA -0.166 4.185 4.350 0.002 0.000 0.266 433 T C 2.058 176.826 174.700 0.113 0.000 1.037 433 T CA 1.503 63.756 62.100 0.255 0.000 1.146 433 T CB -0.276 68.488 68.868 -0.173 0.000 0.865 433 T HN 0.319 nan 8.240 nan 0.000 0.435 434 A N 1.429 124.235 122.820 -0.024 0.000 1.930 434 A HA 0.245 4.566 4.320 0.002 0.000 0.217 434 A C 2.662 180.239 177.584 -0.011 0.000 1.175 434 A CA 1.635 53.642 52.037 -0.050 0.000 0.627 434 A CB -1.075 17.881 19.000 -0.072 0.000 0.815 434 A HN 0.502 nan 8.150 nan 0.000 0.443 435 A N 0.097 122.917 122.820 0.000 0.000 1.986 435 A HA -0.232 4.089 4.320 0.002 0.000 0.220 435 A C 1.826 179.369 177.584 -0.068 0.000 1.171 435 A CA 2.097 54.121 52.037 -0.022 0.000 0.640 435 A CB -0.600 18.392 19.000 -0.013 0.000 0.811 435 A HN 0.566 nan 8.150 nan 0.000 0.451 436 N N -0.910 117.724 118.700 -0.110 0.000 2.322 436 N HA 0.176 4.918 4.740 0.002 0.000 0.194 436 N C -0.283 175.026 175.510 -0.336 0.000 1.126 436 N CA -0.037 52.810 53.050 -0.339 0.000 0.845 436 N CB -0.178 37.896 38.487 -0.688 0.000 0.976 436 N HN 0.449 nan 8.380 nan 0.000 0.475 437 I N 1.062 121.591 120.570 -0.069 0.000 2.315 437 I HA 0.229 4.400 4.170 0.002 0.000 0.291 437 I C 0.286 176.429 176.117 0.042 0.000 1.006 437 I CA -0.605 60.735 61.300 0.068 0.000 1.265 437 I CB 1.115 39.211 38.000 0.159 0.000 1.387 437 I HN -0.049 nan 8.210 nan 0.000 0.475 438 R N 5.559 126.105 120.500 0.077 0.000 2.288 438 R HA 0.505 4.846 4.340 0.002 0.000 0.326 438 R C 0.664 177.057 176.300 0.154 0.000 0.959 438 R CA 0.383 56.529 56.100 0.076 0.000 0.834 438 R CB 1.016 31.337 30.300 0.036 0.000 1.157 438 R HN 0.905 nan 8.270 nan 0.000 0.470 439 G N 4.010 112.880 108.800 0.116 0.000 2.634 439 G HA2 -0.370 3.591 3.960 0.002 0.000 0.318 439 G HA3 -0.370 3.591 3.960 0.002 0.000 0.318 439 G C 0.153 175.130 174.900 0.129 0.000 1.207 439 G CA 0.610 45.790 45.100 0.133 0.000 0.987 439 G HN 0.685 nan 8.290 nan 0.000 0.547 440 D N 0.882 121.365 120.400 0.138 0.000 2.342 440 D HA 0.393 5.035 4.640 0.002 0.000 0.221 440 D C -0.039 176.128 176.300 -0.222 0.000 1.101 440 D CA 0.289 54.259 54.000 -0.050 0.000 0.837 440 D CB 0.068 40.766 40.800 -0.169 0.000 0.938 440 D HN 0.142 nan 8.370 nan 0.000 0.508 441 F N 0.305 120.318 119.950 0.106 0.000 2.493 441 F HA 0.248 4.777 4.527 0.002 0.000 0.329 441 F C 0.073 175.975 175.800 0.170 0.000 1.126 441 F CA -1.396 56.676 58.000 0.119 0.000 0.937 441 F CB 1.634 40.672 39.000 0.064 0.000 1.146 441 F HN -0.088 nan 8.300 nan 0.000 0.442 442 W N 6.890 128.300 121.300 0.184 0.000 2.368 442 W HA 0.367 5.028 4.660 0.002 0.000 0.316 442 W C -1.337 175.263 176.519 0.135 0.000 1.375 442 W CA -0.604 56.834 57.345 0.155 0.000 1.261 442 W CB 0.622 30.152 29.460 0.117 0.000 1.298 442 W HN 0.394 nan 8.180 nan 0.000 0.539 443 L N 7.923 128.846 121.223 -0.500 0.000 2.313 443 L HA 0.022 4.363 4.340 0.002 0.000 0.282 443 L C 1.415 177.993 176.870 -0.487 0.000 1.092 443 L CA -0.411 54.196 54.840 -0.389 0.000 0.831 443 L CB 0.875 42.737 42.059 -0.329 0.000 1.159 443 L HN 0.505 nan 8.230 nan 0.000 0.442 444 L N 3.195 124.342 121.223 -0.126 0.000 2.201 444 L HA -0.032 4.310 4.340 0.002 0.000 0.212 444 L C 1.695 178.554 176.870 -0.018 0.000 1.105 444 L CA 1.141 55.983 54.840 0.005 0.000 0.775 444 L CB -0.392 41.753 42.059 0.144 0.000 0.913 444 L HN 1.077 nan 8.230 nan 0.000 0.440 445 G N -0.754 108.014 108.800 -0.053 0.000 2.157 445 G HA2 -0.213 3.748 3.960 0.002 0.000 0.248 445 G HA3 -0.213 3.748 3.960 0.002 0.000 0.248 445 G C -0.153 174.765 174.900 0.029 0.000 0.979 445 G CA 0.035 45.114 45.100 -0.035 0.000 0.650 445 G HN 0.340 nan 8.290 nan 0.000 0.529 446 D N 0.090 120.541 120.400 0.084 0.000 2.198 446 D HA 0.520 5.161 4.640 0.002 0.000 0.247 446 D C 0.497 176.801 176.300 0.006 0.000 1.010 446 D CA -0.582 53.504 54.000 0.142 0.000 0.880 446 D CB 1.016 42.038 40.800 0.370 0.000 1.209 446 D HN 0.047 nan 8.370 nan 0.000 0.451 447 R N 0.373 120.804 120.500 -0.116 0.000 2.459 447 R HA 0.742 5.084 4.340 0.002 0.000 0.281 447 R C 0.415 176.603 176.300 -0.186 0.000 1.050 447 R CA -0.642 55.355 56.100 -0.173 0.000 1.055 447 R CB 1.216 31.368 30.300 -0.247 0.000 1.045 447 R HN 0.611 nan 8.270 nan 0.000 0.495 448 G N 0.751 109.488 108.800 -0.106 0.000 2.623 448 G HA2 0.595 4.556 3.960 0.002 0.000 0.290 448 G HA3 0.595 4.556 3.960 0.002 0.000 0.290 448 G C -1.328 173.573 174.900 0.002 0.000 1.437 448 G CA -0.647 44.428 45.100 -0.042 0.000 0.798 448 G HN 0.375 nan 8.290 nan 0.000 0.488 449 I N 0.206 120.793 120.570 0.029 0.000 2.582 449 I HA 0.456 4.628 4.170 0.002 0.000 0.292 449 I C -0.323 175.818 176.117 0.039 0.000 1.066 449 I CA -0.820 60.492 61.300 0.019 0.000 1.053 449 I CB 2.679 40.669 38.000 -0.016 0.000 1.241 449 I HN 0.350 nan 8.210 nan 0.000 0.421 450 K N 4.612 124.979 120.400 -0.055 0.000 2.206 450 K HA 0.300 4.621 4.320 0.002 0.000 0.264 450 K C -0.894 175.641 176.600 -0.109 0.000 0.967 450 K CA -0.657 55.476 56.287 -0.257 0.000 0.844 450 K CB 1.251 33.463 32.500 -0.481 0.000 1.099 450 K HN 0.635 nan 8.250 nan 0.000 0.441 451 D N 2.231 122.588 120.400 -0.071 0.000 2.451 451 D HA -0.073 4.568 4.640 0.002 0.000 0.259 451 D C 0.881 177.128 176.300 -0.087 0.000 1.201 451 D CA -0.147 53.816 54.000 -0.062 0.000 1.028 451 D CB 0.582 41.309 40.800 -0.122 0.000 1.095 451 D HN 0.710 nan 8.370 nan 0.000 0.539 452 E N -0.712 119.440 120.200 -0.080 0.000 2.267 452 E HA -0.225 4.127 4.350 0.002 0.000 0.197 452 E C 0.233 176.805 176.600 -0.045 0.000 0.998 452 E CA 1.121 57.485 56.400 -0.061 0.000 0.830 452 E CB -0.269 29.395 29.700 -0.059 0.000 0.751 452 E HN 0.370 nan 8.360 nan 0.000 0.491 453 D N 0.022 120.397 120.400 -0.040 0.000 2.339 453 D HA 0.089 4.731 4.640 0.002 0.000 0.217 453 D C 1.048 177.409 176.300 0.100 0.000 1.050 453 D CA 0.813 54.841 54.000 0.046 0.000 0.856 453 D CB 0.894 41.735 40.800 0.067 0.000 0.922 453 D HN 0.445 nan 8.370 nan 0.000 0.518 454 G N 0.701 109.497 108.800 -0.008 0.000 2.157 454 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 454 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 454 G C -0.005 174.763 174.900 -0.220 0.000 0.979 454 G CA -0.328 44.692 45.100 -0.133 0.000 0.650 454 G HN 0.367 nan 8.290 nan 0.000 0.529 455 Y N -0.557 119.586 120.300 -0.262 0.000 2.319 455 Y HA 0.584 5.135 4.550 0.002 0.000 0.328 455 Y C 0.746 176.581 175.900 -0.108 0.000 1.133 455 Y CA -0.816 57.211 58.100 -0.121 0.000 1.265 455 Y CB 0.609 38.974 38.460 -0.158 0.000 1.218 455 Y HN 0.068 nan 8.280 nan 0.000 0.508 456 F N 1.911 122.041 119.950 0.300 0.000 2.404 456 F HA 0.296 4.824 4.527 0.002 0.000 0.339 456 F C 0.125 176.036 175.800 0.186 0.000 1.105 456 F CA -0.662 57.453 58.000 0.193 0.000 1.087 456 F CB 1.276 40.282 39.000 0.011 0.000 1.143 456 F HN 0.354 nan 8.300 nan 0.000 0.491 457 Q N 3.759 123.651 119.800 0.154 0.000 2.322 457 Q HA 0.298 4.639 4.340 0.002 0.000 0.265 457 Q C -1.134 174.839 176.000 -0.046 0.000 0.985 457 Q CA -0.943 54.757 55.803 -0.171 0.000 0.849 457 Q CB 1.103 29.524 28.738 -0.528 0.000 1.274 457 Q HN 0.617 nan 8.270 nan 0.000 0.449 458 F N 5.007 124.841 119.950 -0.193 0.000 2.543 458 F HA 0.073 4.601 4.527 0.002 0.000 0.375 458 F C 0.126 175.830 175.800 -0.160 0.000 1.075 458 F CA 0.426 58.311 58.000 -0.192 0.000 1.225 458 F CB 0.623 39.510 39.000 -0.189 0.000 1.099 458 F HN 0.641 nan 8.300 nan 0.000 0.561 459 M N 5.730 124.827 119.600 -0.839 0.000 2.589 459 M HA 0.317 4.798 4.480 0.002 0.000 0.344 459 M C 0.352 176.092 176.300 -0.933 0.000 1.168 459 M CA 0.353 55.233 55.300 -0.699 0.000 0.956 459 M CB -0.516 31.858 32.600 -0.377 0.000 1.370 459 M HN 0.790 nan 8.290 nan 0.000 0.518 460 G N 1.339 109.049 108.800 -1.818 0.000 2.587 460 G HA2 -0.096 3.865 3.960 0.002 0.000 0.686 460 G HA3 -0.096 3.865 3.960 0.002 0.000 0.686 460 G C -0.790 173.795 174.900 -0.526 0.000 1.236 460 G CA -1.127 43.330 45.100 -1.072 0.000 0.820 460 G HN 0.221 nan 8.290 nan 0.000 0.645 461 R N 0.154 120.599 120.500 -0.093 0.000 2.570 461 R HA 0.485 4.826 4.340 0.002 0.000 0.277 461 R C 1.511 177.756 176.300 -0.090 0.000 1.039 461 R CA 0.411 56.519 56.100 0.014 0.000 1.065 461 R CB 0.718 31.038 30.300 0.032 0.000 0.964 461 R HN 1.295 nan 8.270 nan 0.000 0.428 462 A N 2.219 125.004 122.820 -0.060 0.000 2.238 462 A HA -0.006 4.315 4.320 0.002 0.000 0.210 462 A C 0.308 177.853 177.584 -0.065 0.000 1.179 462 A CA 0.753 52.742 52.037 -0.081 0.000 0.827 462 A CB -0.129 18.825 19.000 -0.076 0.000 0.856 462 A HN 0.767 nan 8.150 nan 0.000 0.488 463 D N -2.177 118.195 120.400 -0.046 0.000 2.831 463 D HA 0.242 4.883 4.640 0.002 0.000 0.240 463 D C -0.556 175.730 176.300 -0.023 0.000 1.183 463 D CA -0.339 53.639 54.000 -0.037 0.000 1.079 463 D CB -0.197 40.582 40.800 -0.034 0.000 1.262 463 D HN -0.162 nan 8.370 nan 0.000 0.634 464 D N -0.565 119.829 120.400 -0.010 0.000 2.340 464 D HA 0.195 4.837 4.640 0.002 0.000 0.217 464 D C 0.209 176.522 176.300 0.023 0.000 1.081 464 D CA -0.174 53.830 54.000 0.007 0.000 0.842 464 D CB 0.275 41.080 40.800 0.007 0.000 0.934 464 D HN 0.275 nan 8.370 nan 0.000 0.511 465 I N 1.501 122.084 120.570 0.021 0.000 2.692 465 I HA 0.043 4.214 4.170 0.002 0.000 0.284 465 I C 0.717 176.864 176.117 0.050 0.000 1.159 465 I CA -0.018 61.303 61.300 0.035 0.000 1.423 465 I CB 0.512 38.529 38.000 0.029 0.000 1.380 465 I HN -0.216 nan 8.210 nan 0.000 0.580 466 I N 6.611 127.219 120.570 0.064 0.000 2.404 466 I HA 0.257 4.428 4.170 0.002 0.000 0.293 466 I C 0.051 176.215 176.117 0.079 0.000 0.992 466 I CA -0.465 60.886 61.300 0.084 0.000 1.149 466 I CB 1.167 39.220 38.000 0.088 0.000 1.315 466 I HN 0.423 nan 8.210 nan 0.000 0.446 467 N N 4.366 123.113 118.700 0.077 0.000 2.558 467 N HA 0.200 4.941 4.740 0.002 0.000 0.242 467 N C -1.080 174.467 175.510 0.063 0.000 0.979 467 N CA -0.183 52.890 53.050 0.039 0.000 0.931 467 N CB 1.947 40.426 38.487 -0.013 0.000 1.122 467 N HN 0.409 nan 8.380 nan 0.000 0.508 468 S N 1.547 117.297 115.700 0.083 0.000 2.520 468 S HA 0.445 4.916 4.470 0.002 0.000 0.324 468 S C 0.307 174.965 174.600 0.097 0.000 1.069 468 S CA -0.124 58.134 58.200 0.096 0.000 1.121 468 S CB -0.004 63.265 63.200 0.115 0.000 0.971 468 S HN 0.654 nan 8.310 nan 0.000 0.463 469 S N 3.627 119.349 115.700 0.037 0.000 3.949 469 S HA -0.245 4.226 4.470 0.002 0.000 0.626 469 S C 1.452 175.957 174.600 -0.157 0.000 2.168 469 S CA 0.898 59.086 58.200 -0.021 0.000 4.124 469 S CB -1.612 61.611 63.200 0.039 0.000 0.220 469 S HN 1.047 nan 8.310 nan 0.000 0.750 470 G N 0.188 108.790 108.800 -0.330 0.000 2.422 470 G HA2 0.057 4.018 3.960 0.002 0.000 0.218 470 G HA3 0.057 4.018 3.960 0.002 0.000 0.218 470 G C 0.234 174.669 174.900 -0.774 0.000 1.140 470 G CA 1.046 45.680 45.100 -0.777 0.000 0.775 470 G HN 0.532 nan 8.290 nan 0.000 0.545 471 Y N 0.231 120.303 120.300 -0.381 0.000 2.425 471 Y HA 0.329 4.881 4.550 0.002 0.000 0.331 471 Y C 0.973 176.781 175.900 -0.154 0.000 1.157 471 Y CA -0.438 57.470 58.100 -0.320 0.000 1.372 471 Y CB 0.710 38.983 38.460 -0.312 0.000 1.253 471 Y HN -0.065 nan 8.280 nan 0.000 0.536 472 R N 4.575 125.099 120.500 0.039 0.000 2.255 472 R HA 0.561 4.903 4.340 0.002 0.000 0.326 472 R C -1.669 174.738 176.300 0.179 0.000 0.986 472 R CA -0.447 55.689 56.100 0.060 0.000 0.847 472 R CB 0.239 30.534 30.300 -0.009 0.000 1.111 472 R HN 0.777 nan 8.270 nan 0.000 0.452 473 I N 3.282 123.947 120.570 0.159 0.000 2.389 473 I HA 0.307 4.478 4.170 0.002 0.000 0.288 473 I C 0.540 176.711 176.117 0.091 0.000 0.999 473 I CA -0.705 60.692 61.300 0.162 0.000 1.129 473 I CB 2.199 40.290 38.000 0.151 0.000 1.288 473 I HN 0.696 nan 8.210 nan 0.000 0.444 474 G N 6.748 115.592 108.800 0.073 0.000 2.339 474 G HA2 0.330 4.292 3.960 0.002 0.000 0.287 474 G HA3 0.330 4.292 3.960 0.002 0.000 0.287 474 G C -1.580 173.331 174.900 0.020 0.000 1.163 474 G CA -1.074 44.050 45.100 0.040 0.000 0.872 474 G HN 0.416 nan 8.290 nan 0.000 0.464 475 P HA -0.122 nan 4.420 nan 0.000 0.218 475 P C 1.800 179.101 177.300 0.001 0.000 1.148 475 P CA 1.026 64.135 63.100 0.015 0.000 0.822 475 P CB 0.330 32.045 31.700 0.025 0.000 0.784 476 S N 0.413 116.110 115.700 -0.005 0.000 2.399 476 S HA -0.150 4.321 4.470 0.002 0.000 0.231 476 S C 1.843 176.422 174.600 -0.035 0.000 1.022 476 S CA 1.248 59.438 58.200 -0.016 0.000 0.983 476 S CB -0.715 62.474 63.200 -0.019 0.000 0.803 476 S HN 0.380 nan 8.310 nan 0.000 0.480 477 E N 0.714 120.886 120.200 -0.047 0.000 2.058 477 E HA -0.120 4.231 4.350 0.002 0.000 0.194 477 E C 2.050 178.609 176.600 -0.068 0.000 0.997 477 E CA 1.418 57.772 56.400 -0.077 0.000 0.801 477 E CB -0.231 29.421 29.700 -0.081 0.000 0.746 477 E HN 0.323 nan 8.360 nan 0.000 0.450 478 V N 1.166 121.050 119.914 -0.049 0.000 2.407 478 V HA -0.180 3.941 4.120 0.002 0.000 0.245 478 V C 1.961 178.046 176.094 -0.016 0.000 1.041 478 V CA 1.634 63.908 62.300 -0.043 0.000 1.040 478 V CB -0.461 31.338 31.823 -0.040 0.000 0.671 478 V HN 0.179 nan 8.190 nan 0.000 0.455 479 E N 0.654 120.851 120.200 -0.005 0.000 2.077 479 E HA -0.217 4.135 4.350 0.002 0.000 0.193 479 E C 2.122 178.731 176.600 0.015 0.000 0.989 479 E CA 1.468 57.874 56.400 0.011 0.000 0.800 479 E CB -0.206 29.502 29.700 0.013 0.000 0.746 479 E HN 0.542 nan 8.360 nan 0.000 0.452 480 N N 0.639 119.339 118.700 -0.001 0.000 2.084 480 N HA -0.130 4.611 4.740 0.002 0.000 0.190 480 N C 1.662 177.188 175.510 0.026 0.000 1.030 480 N CA 1.337 54.389 53.050 0.003 0.000 0.849 480 N CB -0.493 37.978 38.487 -0.025 0.000 1.012 480 N HN 0.156 nan 8.380 nan 0.000 0.423 481 A N 1.162 123.987 122.820 0.008 0.000 1.865 481 A HA -0.120 4.201 4.320 0.002 0.000 0.217 481 A C 2.386 180.081 177.584 0.185 0.000 1.191 481 A CA 1.213 53.264 52.037 0.022 0.000 0.623 481 A CB -0.968 17.987 19.000 -0.075 0.000 0.826 481 A HN 0.244 nan 8.150 nan 0.000 0.444 482 L N -1.097 120.207 121.223 0.134 0.000 2.012 482 L HA -0.220 4.121 4.340 0.002 0.000 0.210 482 L C 2.779 179.717 176.870 0.113 0.000 1.073 482 L CA 1.298 56.231 54.840 0.154 0.000 0.748 482 L CB -0.427 41.672 42.059 0.066 0.000 0.891 482 L HN 0.348 nan 8.230 nan 0.000 0.431 483 M N -0.655 118.990 119.600 0.075 0.000 2.346 483 M HA -0.212 4.269 4.480 0.002 0.000 0.263 483 M C 2.013 178.338 176.300 0.041 0.000 1.064 483 M CA 1.515 56.841 55.300 0.043 0.000 1.083 483 M CB -0.956 31.663 32.600 0.030 0.000 1.399 483 M HN 0.328 nan 8.290 nan 0.000 0.435 484 E N -1.056 119.202 120.200 0.097 0.000 2.204 484 E HA -0.130 4.221 4.350 0.002 0.000 0.194 484 E C 0.933 177.504 176.600 -0.048 0.000 0.989 484 E CA 0.299 56.746 56.400 0.079 0.000 0.824 484 E CB -0.095 29.722 29.700 0.194 0.000 0.756 484 E HN 0.438 nan 8.360 nan 0.000 0.477 485 H N 1.074 119.982 119.070 -0.269 0.000 2.764 485 H HA 0.012 4.570 4.556 0.002 0.000 0.341 485 H C -1.622 173.528 175.328 -0.296 0.000 1.072 485 H CA -1.681 54.099 56.048 -0.447 0.000 1.444 485 H CB 1.330 30.717 29.762 -0.625 0.000 1.458 485 H HN -0.085 nan 8.280 nan 0.000 0.572 486 P HA -0.085 nan 4.420 nan 0.000 0.223 486 P C 1.028 178.152 177.300 -0.294 0.000 1.151 486 P CA 1.190 64.150 63.100 -0.233 0.000 0.787 486 P CB 0.079 31.682 31.700 -0.161 0.000 0.788 487 A N 0.065 122.543 122.820 -0.569 0.000 1.969 487 A HA -0.013 4.308 4.320 0.002 0.000 0.218 487 A C 1.296 178.669 177.584 -0.352 0.000 1.169 487 A CA 0.909 52.334 52.037 -1.020 0.000 0.635 487 A CB -1.036 17.156 19.000 -1.346 0.000 0.810 487 A HN 0.110 nan 8.150 nan 0.000 0.445 488 V N 1.483 121.294 119.914 -0.171 0.000 2.368 488 V HA 0.206 4.328 4.120 0.002 0.000 0.266 488 V C 1.325 177.400 176.094 -0.032 0.000 1.045 488 V CA 0.309 62.569 62.300 -0.067 0.000 0.899 488 V CB 0.985 32.791 31.823 -0.028 0.000 1.006 488 V HN 0.409 nan 8.190 nan 0.000 0.470 489 V N 1.325 121.233 119.914 -0.010 0.000 3.307 489 V HA 0.427 4.548 4.120 0.002 0.000 0.253 489 V C 0.515 176.619 176.094 0.016 0.000 1.149 489 V CA 0.625 62.928 62.300 0.005 0.000 1.112 489 V CB 0.052 31.882 31.823 0.013 0.000 0.777 489 V HN 0.809 nan 8.190 nan 0.000 0.464 490 E N -0.989 119.227 120.200 0.027 0.000 2.390 490 E HA 0.585 4.936 4.350 0.002 0.000 0.280 490 E C -1.413 175.217 176.600 0.050 0.000 0.992 490 E CA -0.219 56.200 56.400 0.032 0.000 0.790 490 E CB 2.511 32.229 29.700 0.031 0.000 1.248 490 E HN 0.240 nan 8.360 nan 0.000 0.447 491 T N 0.667 115.251 114.554 0.049 0.000 3.047 491 T HA 0.702 5.053 4.350 0.002 0.000 0.340 491 T C -2.050 172.691 174.700 0.069 0.000 1.421 491 T CA -0.118 62.024 62.100 0.070 0.000 1.090 491 T CB 1.300 70.201 68.868 0.055 0.000 1.292 491 T HN 0.526 nan 8.240 nan 0.000 0.480 492 A N 3.235 126.125 122.820 0.115 0.000 2.356 492 A HA 0.802 5.123 4.320 0.002 0.000 0.310 492 A C -0.966 176.726 177.584 0.179 0.000 1.075 492 A CA -0.557 51.545 52.037 0.108 0.000 0.746 492 A CB 1.619 20.649 19.000 0.049 0.000 1.221 492 A HN 0.768 nan 8.150 nan 0.000 0.443 493 V N 3.968 123.950 119.914 0.113 0.000 2.417 493 V HA 0.591 4.713 4.120 0.002 0.000 0.291 493 V C -0.090 176.071 176.094 0.113 0.000 1.024 493 V CA -0.140 62.217 62.300 0.094 0.000 0.861 493 V CB 0.875 32.719 31.823 0.035 0.000 0.985 493 V HN 0.849 nan 8.190 nan 0.000 0.436 494 I N 1.976 122.631 120.570 0.141 0.000 3.145 494 I HA 0.830 5.001 4.170 0.002 0.000 0.313 494 I C 0.195 176.403 176.117 0.152 0.000 1.122 494 I CA -0.761 60.639 61.300 0.167 0.000 0.987 494 I CB 2.432 40.586 38.000 0.256 0.000 1.236 494 I HN 0.540 nan 8.210 nan 0.000 0.453 495 S N 1.669 117.507 115.700 0.230 0.000 2.592 495 S HA 0.597 5.068 4.470 0.002 0.000 0.271 495 S C -0.090 174.730 174.600 0.366 0.000 1.326 495 S CA -0.469 57.919 58.200 0.313 0.000 1.024 495 S CB 1.223 64.677 63.200 0.422 0.000 0.921 495 S HN 0.853 nan 8.310 nan 0.000 0.527 496 S N 1.978 117.731 115.700 0.088 0.000 2.541 496 S HA 0.644 5.115 4.470 0.002 0.000 0.280 496 S C -3.122 171.077 174.600 -0.668 0.000 1.112 496 S CA -1.677 56.302 58.200 -0.368 0.000 0.925 496 S CB 1.513 64.547 63.200 -0.277 0.000 1.067 496 S HN 0.649 nan 8.310 nan 0.000 0.479 497 P HA 0.327 nan 4.420 nan 0.000 0.271 497 P C -1.266 175.765 177.300 -0.448 0.000 1.216 497 P CA 0.077 62.538 63.100 -1.066 0.000 0.776 497 P CB 0.546 31.558 31.700 -1.147 0.000 0.881 498 D N 2.613 122.867 120.400 -0.244 0.000 2.879 498 D HA 0.346 4.987 4.640 0.002 0.000 0.236 498 D C -1.880 174.376 176.300 -0.074 0.000 1.171 498 D CA -2.167 51.748 54.000 -0.141 0.000 0.868 498 D CB 1.515 42.255 40.800 -0.100 0.000 1.598 498 D HN -0.004 nan 8.370 nan 0.000 0.497 499 P HA -0.067 nan 4.420 nan 0.000 0.217 499 P C 1.105 178.405 177.300 -0.000 0.000 1.151 499 P CA 0.445 63.531 63.100 -0.023 0.000 0.828 499 P CB 0.352 32.039 31.700 -0.023 0.000 0.788 500 V N -0.479 119.434 119.914 -0.002 0.000 2.500 500 V HA 0.013 4.135 4.120 0.002 0.000 0.243 500 V C 2.295 178.403 176.094 0.024 0.000 1.039 500 V CA 1.423 63.733 62.300 0.016 0.000 1.053 500 V CB -0.739 31.093 31.823 0.016 0.000 0.695 500 V HN -0.013 nan 8.190 nan 0.000 0.463 501 R N -0.709 119.799 120.500 0.013 0.000 2.265 501 R HA 0.313 4.654 4.340 0.002 0.000 0.194 501 R C 1.787 178.106 176.300 0.033 0.000 0.931 501 R CA 0.783 56.896 56.100 0.022 0.000 1.032 501 R CB 0.598 30.905 30.300 0.013 0.000 0.980 501 R HN 0.581 nan 8.270 nan 0.000 0.497 502 G N 1.328 110.146 108.800 0.030 0.000 3.757 502 G HA2 -0.344 3.618 3.960 0.002 0.000 0.215 502 G HA3 -0.344 3.618 3.960 0.002 0.000 0.215 502 G C 0.051 175.009 174.900 0.096 0.000 1.411 502 G CA 0.249 45.391 45.100 0.071 0.000 0.896 502 G HN 0.384 nan 8.290 nan 0.000 0.581 503 E N -0.061 120.205 120.200 0.110 0.000 2.275 503 E HA 0.562 4.914 4.350 0.002 0.000 0.270 503 E C -0.372 176.267 176.600 0.064 0.000 0.882 503 E CA -0.423 56.073 56.400 0.160 0.000 0.758 503 E CB 2.384 32.280 29.700 0.327 0.000 1.195 503 E HN 1.118 nan 8.360 nan 0.000 0.419 504 V N 0.596 120.512 119.914 0.003 0.000 3.074 504 V HA 0.605 4.727 4.120 0.002 0.000 0.314 504 V C -0.388 175.679 176.094 -0.045 0.000 1.117 504 V CA -0.987 61.284 62.300 -0.048 0.000 1.014 504 V CB 1.625 33.376 31.823 -0.121 0.000 1.057 504 V HN 0.445 nan 8.190 nan 0.000 0.438 505 V N 2.588 122.448 119.914 -0.090 0.000 2.479 505 V HA 0.308 4.430 4.120 0.002 0.000 0.281 505 V C 0.306 176.305 176.094 -0.159 0.000 1.031 505 V CA 0.141 62.383 62.300 -0.097 0.000 1.038 505 V CB 0.484 32.230 31.823 -0.128 0.000 0.981 505 V HN 1.052 nan 8.190 nan 0.000 0.478 506 K N 4.470 124.794 120.400 -0.127 0.000 2.270 506 K HA 0.787 5.108 4.320 0.002 0.000 0.255 506 K C -0.639 175.853 176.600 -0.180 0.000 0.936 506 K CA -0.592 55.569 56.287 -0.209 0.000 0.809 506 K CB 1.833 34.171 32.500 -0.270 0.000 1.131 506 K HN 0.724 nan 8.250 nan 0.000 0.427 507 A N 4.394 127.069 122.820 -0.241 0.000 2.303 507 A HA 0.557 4.878 4.320 0.002 0.000 0.320 507 A C -1.265 176.147 177.584 -0.288 0.000 1.192 507 A CA -0.705 51.235 52.037 -0.162 0.000 0.821 507 A CB 0.127 19.055 19.000 -0.120 0.000 1.188 507 A HN 0.655 nan 8.150 nan 0.000 0.492 508 F N 2.070 121.969 119.950 -0.086 0.000 2.420 508 F HA 0.452 4.981 4.527 0.002 0.000 0.352 508 F C 0.236 176.007 175.800 -0.048 0.000 1.108 508 F CA -0.024 57.931 58.000 -0.075 0.000 1.162 508 F CB 1.678 40.656 39.000 -0.036 0.000 1.118 508 F HN 0.238 nan 8.300 nan 0.000 0.510 509 V N 4.988 124.970 119.914 0.112 0.000 2.407 509 V HA 0.332 4.453 4.120 0.002 0.000 0.291 509 V C -0.450 175.785 176.094 0.235 0.000 1.018 509 V CA -0.901 61.490 62.300 0.153 0.000 0.842 509 V CB 1.703 33.620 31.823 0.156 0.000 0.996 509 V HN 0.438 nan 8.190 nan 0.000 0.426 510 V N 6.604 126.610 119.914 0.155 0.000 2.461 510 V HA 0.376 4.497 4.120 0.002 0.000 0.275 510 V C 0.157 176.303 176.094 0.087 0.000 1.047 510 V CA -0.351 62.023 62.300 0.123 0.000 0.955 510 V CB 1.287 33.157 31.823 0.077 0.000 0.988 510 V HN 0.609 nan 8.190 nan 0.000 0.471 511 L N 4.151 125.413 121.223 0.066 0.000 2.334 511 L HA 0.599 4.940 4.340 0.002 0.000 0.277 511 L C 0.942 177.829 176.870 0.029 0.000 1.075 511 L CA -0.428 54.413 54.840 0.003 0.000 0.804 511 L CB 1.189 43.213 42.059 -0.059 0.000 1.174 511 L HN 0.768 nan 8.230 nan 0.000 0.438 512 A N 1.832 124.675 122.820 0.039 0.000 2.561 512 A HA 0.068 4.389 4.320 0.002 0.000 0.234 512 A C 1.378 179.031 177.584 0.116 0.000 1.055 512 A CA 0.415 52.509 52.037 0.095 0.000 0.756 512 A CB 0.188 19.284 19.000 0.160 0.000 0.986 512 A HN 0.958 nan 8.150 nan 0.000 0.505 513 S N 1.194 116.936 115.700 0.070 0.000 2.400 513 S HA -0.301 4.170 4.470 0.002 0.000 0.232 513 S C 1.774 176.390 174.600 0.026 0.000 1.025 513 S CA 1.494 59.718 58.200 0.040 0.000 0.993 513 S CB -0.536 62.679 63.200 0.024 0.000 0.808 513 S HN 0.885 nan 8.310 nan 0.000 0.478 514 Q N 0.202 120.017 119.800 0.024 0.000 2.181 514 Q HA -0.102 4.239 4.340 0.002 0.000 0.205 514 Q C 1.005 176.849 176.000 -0.259 0.000 0.980 514 Q CA 1.432 57.176 55.803 -0.098 0.000 0.862 514 Q CB -0.219 28.447 28.738 -0.121 0.000 0.905 514 Q HN 0.713 nan 8.270 nan 0.000 0.429 515 F N -0.338 119.510 119.950 -0.169 0.000 2.765 515 F HA 0.133 4.661 4.527 0.002 0.000 0.302 515 F C 1.451 177.137 175.800 -0.189 0.000 1.111 515 F CA -0.068 57.723 58.000 -0.348 0.000 1.359 515 F CB 0.321 39.049 39.000 -0.453 0.000 1.097 515 F HN 0.028 nan 8.300 nan 0.000 0.577 516 L N -0.367 120.867 121.223 0.019 0.000 2.131 516 L HA -0.208 4.134 4.340 0.002 0.000 0.210 516 L C 2.497 179.377 176.870 0.017 0.000 1.092 516 L CA 1.556 56.394 54.840 -0.004 0.000 0.759 516 L CB -0.676 41.385 42.059 0.003 0.000 0.903 516 L HN 0.236 nan 8.230 nan 0.000 0.435 517 S N -2.599 113.132 115.700 0.052 0.000 2.562 517 S HA -0.037 4.435 4.470 0.002 0.000 0.221 517 S C 0.826 175.468 174.600 0.070 0.000 0.975 517 S CA -0.247 57.980 58.200 0.045 0.000 0.918 517 S CB -0.483 62.725 63.200 0.014 0.000 0.772 517 S HN 0.390 nan 8.310 nan 0.000 0.531 518 H N 1.860 120.890 119.070 -0.067 0.000 2.707 518 H HA 0.145 4.703 4.556 0.002 0.000 0.359 518 H C -0.440 174.864 175.328 -0.040 0.000 1.113 518 H CA -0.168 55.855 56.048 -0.041 0.000 1.422 518 H CB 0.542 30.318 29.762 0.023 0.000 1.443 518 H HN 0.326 nan 8.280 nan 0.000 0.591 519 D N 3.537 123.970 120.400 0.055 0.000 2.412 519 D HA -0.014 4.627 4.640 0.002 0.000 0.257 519 D C -1.615 174.734 176.300 0.081 0.000 1.217 519 D CA -1.289 52.740 54.000 0.048 0.000 0.897 519 D CB 1.025 41.842 40.800 0.028 0.000 1.132 519 D HN 0.237 nan 8.370 nan 0.000 0.493 520 P HA -0.133 nan 4.420 nan 0.000 0.215 520 P C 1.154 178.610 177.300 0.260 0.000 1.153 520 P CA 0.717 63.933 63.100 0.193 0.000 0.853 520 P CB 0.199 32.046 31.700 0.246 0.000 0.788 521 E N -1.130 119.162 120.200 0.153 0.000 2.072 521 E HA -0.211 4.140 4.350 0.002 0.000 0.191 521 E C 2.693 179.359 176.600 0.109 0.000 0.985 521 E CA 1.638 58.107 56.400 0.115 0.000 0.801 521 E CB -1.647 28.095 29.700 0.071 0.000 0.750 521 E HN 0.483 nan 8.360 nan 0.000 0.452 522 Q N 0.268 120.128 119.800 0.100 0.000 2.050 522 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 522 Q C 2.270 178.346 176.000 0.127 0.000 0.980 522 Q CA 2.020 57.881 55.803 0.096 0.000 0.840 522 Q CB -0.988 27.797 28.738 0.079 0.000 0.898 522 Q HN 0.398 nan 8.270 nan 0.000 0.424 523 L N 0.472 121.793 121.223 0.163 0.000 2.093 523 L HA -0.055 4.286 4.340 0.002 0.000 0.208 523 L C 2.470 179.456 176.870 0.193 0.000 1.085 523 L CA 2.718 57.657 54.840 0.165 0.000 0.755 523 L CB -0.759 41.361 42.059 0.103 0.000 0.904 523 L HN 0.452 nan 8.230 nan 0.000 0.435 524 T N -0.774 113.945 114.554 0.276 0.000 2.652 524 T HA -0.252 4.099 4.350 0.002 0.000 0.267 524 T C 2.081 176.831 174.700 0.084 0.000 1.039 524 T CA 1.851 64.048 62.100 0.161 0.000 1.153 524 T CB -0.254 68.666 68.868 0.086 0.000 0.863 524 T HN 0.223 nan 8.240 nan 0.000 0.428 525 K N 0.759 121.209 120.400 0.084 0.000 2.063 525 K HA -0.111 4.210 4.320 0.002 0.000 0.208 525 K C 2.347 178.980 176.600 0.055 0.000 1.048 525 K CA 1.898 58.222 56.287 0.062 0.000 0.928 525 K CB -0.496 32.037 32.500 0.056 0.000 0.713 525 K HN 0.715 nan 8.250 nan 0.000 0.442 526 E N -0.135 120.103 120.200 0.064 0.000 2.077 526 E HA -0.142 4.209 4.350 0.002 0.000 0.193 526 E C 2.123 178.738 176.600 0.026 0.000 0.989 526 E CA 1.488 57.926 56.400 0.063 0.000 0.800 526 E CB -0.133 29.621 29.700 0.090 0.000 0.746 526 E HN 0.406 nan 8.360 nan 0.000 0.452 527 L N 0.396 121.595 121.223 -0.040 0.000 2.093 527 L HA -0.187 4.154 4.340 0.002 0.000 0.208 527 L C 2.725 179.636 176.870 0.068 0.000 1.085 527 L CA 1.229 56.029 54.840 -0.067 0.000 0.755 527 L CB -0.364 41.637 42.059 -0.097 0.000 0.904 527 L HN 0.220 nan 8.230 nan 0.000 0.435 528 Q N -0.365 119.478 119.800 0.071 0.000 2.084 528 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 528 Q C 2.591 178.592 176.000 0.001 0.000 0.978 528 Q CA 2.162 58.035 55.803 0.117 0.000 0.844 528 Q CB -0.306 28.541 28.738 0.182 0.000 0.898 528 Q HN 0.661 nan 8.270 nan 0.000 0.426 529 Q N 0.532 120.329 119.800 -0.005 0.000 2.119 529 Q HA -0.227 4.114 4.340 0.002 0.000 0.201 529 Q C 1.613 177.617 176.000 0.006 0.000 0.972 529 Q CA 2.002 57.784 55.803 -0.036 0.000 0.847 529 Q CB -1.071 27.668 28.738 0.002 0.000 0.903 529 Q HN 0.670 nan 8.270 nan 0.000 0.433 530 H N 0.056 119.125 119.070 -0.002 0.000 2.290 530 H HA -0.083 4.474 4.556 0.002 0.000 0.298 530 H C 1.958 177.287 175.328 0.002 0.000 1.087 530 H CA 2.252 58.318 56.048 0.030 0.000 1.291 530 H CB -0.263 29.557 29.762 0.097 0.000 1.369 530 H HN 0.262 nan 8.280 nan 0.000 0.492 531 V N 1.101 120.911 119.914 -0.173 0.000 2.343 531 V HA -0.247 3.874 4.120 0.002 0.000 0.247 531 V C 2.343 178.322 176.094 -0.191 0.000 1.051 531 V CA 2.306 64.481 62.300 -0.208 0.000 1.036 531 V CB -0.454 31.358 31.823 -0.019 0.000 0.654 531 V HN 0.454 nan 8.190 nan 0.000 0.451 532 K N 0.773 121.078 120.400 -0.158 0.000 2.209 532 K HA -0.131 4.191 4.320 0.002 0.000 0.204 532 K C 2.336 178.839 176.600 -0.162 0.000 1.048 532 K CA 1.631 57.807 56.287 -0.185 0.000 0.940 532 K CB -0.288 32.048 32.500 -0.273 0.000 0.729 532 K HN 0.665 nan 8.250 nan 0.000 0.451 533 S N 0.558 116.165 115.700 -0.155 0.000 2.436 533 S HA -0.074 4.397 4.470 0.002 0.000 0.228 533 S C 2.086 176.605 174.600 -0.134 0.000 1.014 533 S CA 0.902 59.032 58.200 -0.117 0.000 0.950 533 S CB -0.330 62.829 63.200 -0.068 0.000 0.784 533 S HN 0.201 nan 8.310 nan 0.000 0.504 534 V N -2.376 117.414 119.914 -0.207 0.000 3.431 534 V HA 0.393 4.514 4.120 0.002 0.000 0.253 534 V C 0.700 176.705 176.094 -0.149 0.000 1.184 534 V CA 0.715 62.905 62.300 -0.183 0.000 1.104 534 V CB -0.142 31.521 31.823 -0.266 0.000 0.799 534 V HN 0.469 nan 8.190 nan 0.000 0.462 535 T N 0.143 114.596 114.554 -0.169 0.000 2.883 535 T HA 0.699 5.051 4.350 0.002 0.000 0.301 535 T C -0.280 174.301 174.700 -0.199 0.000 1.158 535 T CA 0.074 62.074 62.100 -0.168 0.000 1.007 535 T CB 1.504 70.261 68.868 -0.185 0.000 1.186 535 T HN 1.043 nan 8.240 nan 0.000 0.499 536 A N 4.005 126.691 122.820 -0.222 0.000 2.583 536 A HA 0.262 4.584 4.320 0.002 0.000 0.249 536 A C -1.532 175.814 177.584 -0.397 0.000 1.035 536 A CA -0.368 51.512 52.037 -0.262 0.000 0.777 536 A CB -0.385 18.470 19.000 -0.242 0.000 0.942 536 A HN 0.690 nan 8.150 nan 0.000 0.516 537 P HA -0.182 nan 4.420 nan 0.000 0.221 537 P C 1.002 178.266 177.300 -0.059 0.000 1.145 537 P CA 1.630 64.645 63.100 -0.142 0.000 0.795 537 P CB -0.188 31.448 31.700 -0.107 0.000 0.775 538 Y N 0.376 120.599 120.300 -0.127 0.000 2.403 538 Y HA -0.061 4.490 4.550 0.002 0.000 0.291 538 Y C 1.361 177.198 175.900 -0.105 0.000 1.143 538 Y CA 0.886 58.861 58.100 -0.208 0.000 1.257 538 Y CB -1.515 36.505 38.460 -0.734 0.000 0.984 538 Y HN -0.085 nan 8.280 nan 0.000 0.550 539 K N 0.628 120.729 120.400 -0.499 0.000 2.426 539 K HA 0.007 4.329 4.320 0.002 0.000 0.193 539 K C -0.016 176.514 176.600 -0.116 0.000 1.028 539 K CA 0.058 56.177 56.287 -0.280 0.000 1.047 539 K CB -0.312 31.955 32.500 -0.387 0.000 0.821 539 K HN 0.521 nan 8.250 nan 0.000 0.513 540 Y N 2.534 122.730 120.300 -0.173 0.000 2.578 540 Y HA 0.118 4.669 4.550 0.002 0.000 0.339 540 Y C -2.509 173.339 175.900 -0.086 0.000 1.231 540 Y CA -2.779 55.246 58.100 -0.124 0.000 1.461 540 Y CB -0.037 38.356 38.460 -0.113 0.000 1.323 540 Y HN -0.123 nan 8.280 nan 0.000 0.590 541 P HA 0.174 nan 4.420 nan 0.000 0.279 541 P C -0.412 176.588 177.300 -0.500 0.000 1.318 541 P CA -0.045 62.857 63.100 -0.330 0.000 0.819 541 P CB 0.959 32.559 31.700 -0.166 0.000 0.927 542 R N 2.275 122.399 120.500 -0.628 0.000 2.189 542 R HA 0.003 4.344 4.340 0.002 0.000 0.223 542 R C 0.523 176.670 176.300 -0.255 0.000 1.092 542 R CA 0.971 56.765 56.100 -0.510 0.000 0.989 542 R CB 0.018 30.076 30.300 -0.402 0.000 0.876 542 R HN 0.498 nan 8.270 nan 0.000 0.457 543 K N 0.947 121.191 120.400 -0.261 0.000 2.345 543 K HA 0.459 4.780 4.320 0.002 0.000 0.255 543 K C -0.788 175.633 176.600 -0.299 0.000 0.934 543 K CA -0.408 55.729 56.287 -0.249 0.000 0.801 543 K CB 2.582 34.924 32.500 -0.264 0.000 1.137 543 K HN -0.100 nan 8.250 nan 0.000 0.424 544 I N 1.844 122.214 120.570 -0.333 0.000 2.436 544 I HA 0.236 4.407 4.170 0.002 0.000 0.289 544 I C -0.555 175.207 176.117 -0.592 0.000 1.010 544 I CA -0.634 60.381 61.300 -0.475 0.000 1.098 544 I CB 2.052 39.743 38.000 -0.514 0.000 1.266 544 I HN 0.623 nan 8.210 nan 0.000 0.434 545 E N 6.085 125.910 120.200 -0.624 0.000 2.165 545 E HA 0.420 4.771 4.350 0.002 0.000 0.266 545 E C -1.459 174.899 176.600 -0.403 0.000 0.889 545 E CA -0.722 55.379 56.400 -0.498 0.000 0.756 545 E CB 1.190 30.621 29.700 -0.449 0.000 1.131 545 E HN 0.270 nan 8.360 nan 0.000 0.411 546 F N 3.853 123.791 119.950 -0.020 0.000 2.438 546 F HA 0.240 4.768 4.527 0.002 0.000 0.356 546 F C 0.475 176.313 175.800 0.063 0.000 1.099 546 F CA -0.417 57.596 58.000 0.022 0.000 1.185 546 F CB 0.974 39.982 39.000 0.014 0.000 1.115 546 F HN 0.188 nan 8.300 nan 0.000 0.526 547 V N 2.190 122.266 119.914 0.270 0.000 3.078 547 V HA 0.487 4.608 4.120 0.002 0.000 0.311 547 V C -0.100 176.081 176.094 0.144 0.000 1.138 547 V CA -1.000 61.417 62.300 0.195 0.000 1.007 547 V CB 2.124 34.077 31.823 0.217 0.000 1.045 547 V HN 0.739 nan 8.190 nan 0.000 0.432 548 L N 1.556 122.838 121.223 0.099 0.000 2.509 548 L HA 0.335 4.676 4.340 0.002 0.000 0.222 548 L C 0.481 177.381 176.870 0.050 0.000 1.123 548 L CA 0.863 55.744 54.840 0.068 0.000 0.856 548 L CB -0.443 41.647 42.059 0.051 0.000 0.985 548 L HN 1.056 nan 8.230 nan 0.000 0.456 549 N N -1.295 117.432 118.700 0.044 0.000 3.127 549 N HA 0.539 5.281 4.740 0.002 0.000 0.239 549 N C -1.410 174.092 175.510 -0.013 0.000 1.407 549 N CA -0.793 52.266 53.050 0.016 0.000 0.891 549 N CB 1.167 39.658 38.487 0.006 0.000 1.447 549 N HN -0.170 nan 8.380 nan 0.000 0.507 550 L N -0.246 120.955 121.223 -0.036 0.000 2.408 550 L HA 0.693 5.034 4.340 0.002 0.000 0.268 550 L C -2.406 174.418 176.870 -0.077 0.000 0.986 550 L CA -1.865 52.923 54.840 -0.087 0.000 0.820 550 L CB 2.481 44.495 42.059 -0.074 0.000 1.303 550 L HN 0.548 nan 8.230 nan 0.000 0.411 551 P HA 0.194 nan 4.420 nan 0.000 0.271 551 P C -1.393 175.871 177.300 -0.059 0.000 1.216 551 P CA -0.340 62.715 63.100 -0.074 0.000 0.771 551 P CB 1.038 32.685 31.700 -0.088 0.000 0.864 552 K N 1.443 121.818 120.400 -0.042 0.000 2.371 552 K HA 0.353 4.674 4.320 0.002 0.000 0.251 552 K C 0.528 177.110 176.600 -0.029 0.000 0.934 552 K CA -0.506 55.761 56.287 -0.033 0.000 0.798 552 K CB 2.037 34.522 32.500 -0.025 0.000 1.204 552 K HN 0.524 nan 8.250 nan 0.000 0.427 553 T N -2.452 112.086 114.554 -0.027 0.000 2.748 553 T HA 0.027 4.378 4.350 0.002 0.000 0.304 553 T C 1.595 176.284 174.700 -0.019 0.000 1.041 553 T CA -0.222 61.864 62.100 -0.023 0.000 1.033 553 T CB 0.388 69.242 68.868 -0.022 0.000 0.995 553 T HN 0.347 nan 8.240 nan 0.000 0.536 554 V N -0.857 119.047 119.914 -0.017 0.000 3.026 554 V HA -0.020 4.101 4.120 0.002 0.000 0.265 554 V C 2.107 178.193 176.094 -0.012 0.000 1.121 554 V CA 1.646 63.938 62.300 -0.014 0.000 1.142 554 V CB -2.122 29.694 31.823 -0.013 0.000 0.730 554 V HN 1.103 nan 8.190 nan 0.000 0.503 555 T N -3.345 111.201 114.554 -0.013 0.000 3.107 555 T HA 0.454 4.805 4.350 0.002 0.000 0.249 555 T C 1.598 176.291 174.700 -0.012 0.000 1.096 555 T CA 0.643 62.736 62.100 -0.012 0.000 1.012 555 T CB 0.233 69.094 68.868 -0.013 0.000 0.977 555 T HN 1.554 nan 8.240 nan 0.000 0.527 556 G N 1.602 110.394 108.800 -0.013 0.000 2.136 556 G HA2 -0.206 3.755 3.960 0.002 0.000 0.242 556 G HA3 -0.206 3.755 3.960 0.002 0.000 0.242 556 G C -0.073 174.819 174.900 -0.014 0.000 0.989 556 G CA -0.287 44.806 45.100 -0.013 0.000 0.682 556 G HN 0.531 nan 8.290 nan 0.000 0.522 557 K N 0.337 120.727 120.400 -0.017 0.000 2.218 557 K HA 0.490 4.811 4.320 0.002 0.000 0.276 557 K C 1.076 177.661 176.600 -0.025 0.000 1.022 557 K CA -0.730 55.545 56.287 -0.019 0.000 0.946 557 K CB 1.142 33.630 32.500 -0.019 0.000 1.000 557 K HN 0.345 nan 8.250 nan 0.000 0.468 558 I N 2.608 123.162 120.570 -0.026 0.000 2.618 558 I HA -0.096 4.075 4.170 0.002 0.000 0.284 558 I C 0.931 177.022 176.117 -0.044 0.000 1.146 558 I CA 0.396 61.672 61.300 -0.039 0.000 1.425 558 I CB 0.178 38.156 38.000 -0.038 0.000 1.383 558 I HN 0.225 nan 8.210 nan 0.000 0.562 559 Q N 6.660 126.425 119.800 -0.059 0.000 2.844 559 Q HA 0.174 4.515 4.340 0.002 0.000 0.235 559 Q C 0.860 176.820 176.000 -0.067 0.000 1.336 559 Q CA -0.168 55.600 55.803 -0.057 0.000 1.026 559 Q CB 0.362 29.064 28.738 -0.059 0.000 1.513 559 Q HN 0.508 nan 8.270 nan 0.000 0.577 560 R N 0.778 121.250 120.500 -0.046 0.000 2.096 560 R HA -0.175 4.166 4.340 0.002 0.000 0.235 560 R C 2.096 178.387 176.300 -0.015 0.000 1.127 560 R CA 1.371 57.454 56.100 -0.028 0.000 0.968 560 R CB -0.200 30.101 30.300 0.002 0.000 0.861 560 R HN 0.509 nan 8.270 nan 0.000 0.440 561 A N 1.433 124.239 122.820 -0.022 0.000 1.940 561 A HA -0.233 4.089 4.320 0.002 0.000 0.219 561 A C 2.048 179.622 177.584 -0.017 0.000 1.176 561 A CA 1.522 53.546 52.037 -0.021 0.000 0.631 561 A CB -0.358 18.622 19.000 -0.034 0.000 0.814 561 A HN 0.217 nan 8.150 nan 0.000 0.446 562 K N -0.576 119.804 120.400 -0.034 0.000 2.057 562 K HA -0.021 4.300 4.320 0.002 0.000 0.206 562 K C 1.876 178.452 176.600 -0.040 0.000 1.050 562 K CA 1.232 57.496 56.287 -0.039 0.000 0.935 562 K CB -0.259 32.206 32.500 -0.058 0.000 0.715 562 K HN 0.501 nan 8.250 nan 0.000 0.439 563 L N 0.109 121.286 121.223 -0.077 0.000 2.056 563 L HA -0.119 4.222 4.340 0.002 0.000 0.207 563 L C 2.717 179.643 176.870 0.093 0.000 1.078 563 L CA 1.092 55.866 54.840 -0.110 0.000 0.749 563 L CB -0.345 41.522 42.059 -0.321 0.000 0.901 563 L HN 0.179 nan 8.230 nan 0.000 0.433 564 R N 0.199 120.776 120.500 0.128 0.000 2.075 564 R HA -0.172 4.169 4.340 0.002 0.000 0.232 564 R C 1.837 178.286 176.300 0.249 0.000 1.126 564 R CA 1.748 57.994 56.100 0.244 0.000 0.963 564 R CB -0.083 30.310 30.300 0.154 0.000 0.858 564 R HN 0.274 nan 8.270 nan 0.000 0.435 565 D N 0.281 120.751 120.400 0.117 0.000 2.097 565 D HA -0.179 4.462 4.640 0.002 0.000 0.195 565 D C 1.642 178.016 176.300 0.124 0.000 0.989 565 D CA 1.271 55.328 54.000 0.094 0.000 0.827 565 D CB -0.104 40.713 40.800 0.029 0.000 0.966 565 D HN 0.217 nan 8.370 nan 0.000 0.456 566 K N 0.351 120.810 120.400 0.099 0.000 2.057 566 K HA -0.195 4.126 4.320 0.002 0.000 0.207 566 K C 1.952 178.627 176.600 0.126 0.000 1.049 566 K CA 1.199 57.541 56.287 0.092 0.000 0.931 566 K CB 0.090 32.627 32.500 0.062 0.000 0.714 566 K HN -0.099 nan 8.250 nan 0.000 0.440 567 E N 0.066 120.374 120.200 0.180 0.000 2.051 567 E HA -0.157 4.194 4.350 0.002 0.000 0.192 567 E C -0.392 176.228 176.600 0.034 0.000 0.991 567 E CA 1.177 57.655 56.400 0.129 0.000 0.799 567 E CB -0.090 29.723 29.700 0.189 0.000 0.748 567 E HN 0.255 nan 8.360 nan 0.000 0.449 568 W N 1.815 123.130 121.300 0.025 0.000 2.365 568 W HA 0.425 5.086 4.660 0.002 0.000 0.371 568 W C 0.706 177.227 176.519 0.003 0.000 1.006 568 W CA 0.458 57.808 57.345 0.009 0.000 1.528 568 W CB -0.700 28.761 29.460 0.002 0.000 1.497 568 W HN 0.154 nan 8.180 nan 0.000 0.367 569 K N 0.000 120.481 120.400 0.134 0.000 2.780 569 K HA 0.000 4.321 4.320 0.002 0.000 0.191 569 K CA 0.000 56.340 56.287 0.088 0.000 0.838 569 K CB 0.000 32.551 32.500 0.085 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543