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 2qxz_1_B DATA FIRST_RESID 24 DATA SEQUENCE GPVGYGAATT GGGNKVPVNV ATFEAMQSAI DSYSGSGGLV LNYTGKFDFG DATA SEQUENCE TIKDVcAQWK LPAKTVQIKN KSDVTIKGAN GSAANFGIRV VGNAHNVIIQ DATA SEQUENCE NMTIGLLQGG EDADSISLEG NSSGEPSKIW VDHNTVFASL TKcSGAGDAS DATA SEQUENCE FDGGIDMKKG VHHVTVSYNY VYNYQKVALN GYSDSDTKNS AARTTYHHNR DATA SEQUENCE FENVESRVPL QRFGLSHIYN NYFNNVTTSG INVRMGGIAK IESNYFENIK DATA SEQUENCE NPVTSRDSSE IGYWDLINNY VGSGITWGTP DGSKPYANAT NWISTKVFPE DATA SEQUENCE SLGYIYTVTP AAQVKAKVIA TAGAGKNLAE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 24 G C 0.000 174.561 174.900 -0.565 0.000 0.946 24 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 25 P HA 0.484 nan 4.420 nan 0.000 0.275 25 P C -0.630 176.402 177.300 -0.447 0.000 1.227 25 P CA -0.217 62.124 63.100 -1.266 0.000 0.781 25 P CB 1.764 32.476 31.700 -1.646 0.000 0.906 26 V N 2.280 122.095 119.914 -0.165 0.000 2.495 26 V HA 0.751 4.848 4.120 -0.038 0.000 0.298 26 V C 0.729 176.671 176.094 -0.253 0.000 1.031 26 V CA 0.689 62.917 62.300 -0.120 0.000 0.871 26 V CB 0.820 32.648 31.823 0.009 0.000 0.988 26 V HN 1.153 nan 8.190 nan 0.000 0.432 27 G N 3.496 111.899 108.800 -0.661 0.000 2.337 27 G HA2 -0.173 3.764 3.960 -0.038 0.000 0.197 27 G HA3 -0.173 3.764 3.960 -0.038 0.000 0.197 27 G C -0.119 174.194 174.900 -0.978 0.000 1.238 27 G CA -0.047 44.249 45.100 -1.340 0.000 1.119 27 G HN 0.429 nan 8.290 nan 0.000 0.514 28 Y N 1.442 121.505 120.300 -0.395 0.000 2.403 28 Y HA 0.148 4.676 4.550 -0.036 0.000 0.291 28 Y C 2.788 178.736 175.900 0.081 0.000 1.143 28 Y CA 2.179 60.301 58.100 0.037 0.000 1.257 28 Y CB -0.116 38.409 38.460 0.109 0.000 0.984 28 Y HN 0.700 nan 8.280 nan 0.000 0.550 29 G N -1.450 107.419 108.800 0.115 0.000 3.371 29 G HA2 0.263 4.200 3.960 -0.038 0.000 0.248 29 G HA3 0.263 4.200 3.960 -0.038 0.000 0.248 29 G C 1.585 176.445 174.900 -0.066 0.000 1.161 29 G CA 0.417 45.563 45.100 0.078 0.000 0.796 29 G HN 0.358 nan 8.290 nan 0.000 0.539 30 A N 0.662 123.421 122.820 -0.101 0.000 2.070 30 A HA 0.259 4.557 4.320 -0.038 0.000 0.220 30 A C 2.522 180.036 177.584 -0.116 0.000 1.159 30 A CA 1.824 53.758 52.037 -0.172 0.000 0.656 30 A CB -0.174 18.744 19.000 -0.137 0.000 0.800 30 A HN 0.662 nan 8.150 nan 0.000 0.453 31 A N -0.779 122.021 122.820 -0.032 0.000 2.208 31 A HA 0.226 4.524 4.320 -0.038 0.000 0.209 31 A C 1.113 178.693 177.584 -0.008 0.000 1.161 31 A CA 0.767 52.797 52.037 -0.012 0.000 0.782 31 A CB -0.730 18.279 19.000 0.015 0.000 0.816 31 A HN 0.316 nan 8.150 nan 0.000 0.477 32 T N 1.581 116.127 114.554 -0.013 0.000 2.829 32 T HA 0.262 4.590 4.350 -0.038 0.000 0.293 32 T C 1.314 176.047 174.700 0.055 0.000 0.970 32 T CA 0.938 63.068 62.100 0.049 0.000 1.168 32 T CB 0.727 69.666 68.868 0.118 0.000 0.911 32 T HN 0.513 nan 8.240 nan 0.000 0.535 33 T N -0.132 114.474 114.554 0.086 0.000 3.003 33 T HA 0.470 4.797 4.350 -0.038 0.000 0.261 33 T C 1.490 176.264 174.700 0.123 0.000 1.003 33 T CA 0.170 62.327 62.100 0.096 0.000 0.917 33 T CB -0.055 68.852 68.868 0.064 0.000 1.084 33 T HN 0.926 nan 8.240 nan 0.000 0.522 34 G N 1.554 110.433 108.800 0.132 0.000 2.634 34 G HA2 -0.215 3.722 3.960 -0.038 0.000 0.309 34 G HA3 -0.215 3.722 3.960 -0.038 0.000 0.309 34 G C 1.052 176.001 174.900 0.082 0.000 1.265 34 G CA 0.167 45.336 45.100 0.115 0.000 0.998 34 G HN 1.106 nan 8.290 nan 0.000 0.551 35 G N 0.700 109.530 108.800 0.051 0.000 2.920 35 G HA2 0.491 4.429 3.960 -0.038 0.000 0.208 35 G HA3 0.491 4.429 3.960 -0.038 0.000 0.208 35 G C 1.801 176.721 174.900 0.033 0.000 1.159 35 G CA 1.465 46.576 45.100 0.019 0.000 0.784 35 G HN 2.492 nan 8.290 nan 0.000 0.535 36 G N 1.184 110.016 108.800 0.053 0.000 2.611 36 G HA2 -0.363 3.574 3.960 -0.038 0.000 0.301 36 G HA3 -0.363 3.574 3.960 -0.038 0.000 0.301 36 G C 0.720 175.644 174.900 0.039 0.000 1.233 36 G CA 0.359 45.490 45.100 0.052 0.000 0.993 36 G HN 0.378 nan 8.290 nan 0.000 0.553 37 N N 1.257 119.976 118.700 0.033 0.000 2.295 37 N HA 0.150 4.867 4.740 -0.038 0.000 0.221 37 N C 0.704 176.225 175.510 0.019 0.000 1.129 37 N CA 0.380 53.445 53.050 0.026 0.000 0.836 37 N CB 0.694 39.196 38.487 0.024 0.000 1.040 37 N HN 0.587 nan 8.380 nan 0.000 0.494 38 K N 0.645 121.055 120.400 0.016 0.000 2.469 38 K HA 0.066 4.364 4.320 -0.038 0.000 0.274 38 K C -0.062 176.539 176.600 0.002 0.000 0.983 38 K CA -0.099 56.193 56.287 0.009 0.000 0.974 38 K CB 0.609 33.109 32.500 -0.001 0.000 0.913 38 K HN -0.211 nan 8.250 nan 0.000 0.493 39 V N 7.149 127.064 119.914 0.002 0.000 2.509 39 V HA 0.048 4.146 4.120 -0.038 0.000 0.297 39 V C -1.878 174.211 176.094 -0.008 0.000 1.014 39 V CA -0.969 61.331 62.300 -0.001 0.000 1.127 39 V CB 0.043 31.867 31.823 0.002 0.000 0.925 39 V HN 0.847 nan 8.190 nan 0.000 0.480 40 P HA 0.330 nan 4.420 nan 0.000 0.271 40 P C -0.762 176.533 177.300 -0.009 0.000 1.218 40 P CA -0.103 62.992 63.100 -0.009 0.000 0.780 40 P CB 0.820 32.518 31.700 -0.003 0.000 0.901 41 V N -0.700 119.208 119.914 -0.010 0.000 2.680 41 V HA 0.580 4.678 4.120 -0.038 0.000 0.309 41 V C -0.401 175.695 176.094 0.004 0.000 1.052 41 V CA -1.024 61.273 62.300 -0.006 0.000 0.908 41 V CB 1.963 33.781 31.823 -0.010 0.000 1.001 41 V HN 0.267 nan 8.190 nan 0.000 0.431 42 N N 2.355 121.058 118.700 0.004 0.000 2.514 42 N HA 0.561 5.278 4.740 -0.038 0.000 0.277 42 N C -0.384 175.140 175.510 0.023 0.000 1.126 42 N CA -0.171 52.884 53.050 0.009 0.000 0.978 42 N CB 1.662 40.145 38.487 -0.008 0.000 1.106 42 N HN 1.033 nan 8.380 nan 0.000 0.461 43 V N -1.151 118.798 119.914 0.057 0.000 2.443 43 V HA 0.696 4.793 4.120 -0.038 0.000 0.293 43 V C 0.766 176.938 176.094 0.129 0.000 1.021 43 V CA -0.937 61.417 62.300 0.089 0.000 0.848 43 V CB 1.054 32.940 31.823 0.105 0.000 0.998 43 V HN 0.612 nan 8.190 nan 0.000 0.424 44 A N 3.772 126.639 122.820 0.079 0.000 2.132 44 A HA 0.441 4.738 4.320 -0.038 0.000 0.213 44 A C 1.206 178.907 177.584 0.195 0.000 1.154 44 A CA 1.198 53.258 52.037 0.040 0.000 0.753 44 A CB -0.201 18.808 19.000 0.015 0.000 0.826 44 A HN 1.364 nan 8.150 nan 0.000 0.469 45 T N -6.486 108.228 114.554 0.267 0.000 2.883 45 T HA 0.464 4.791 4.350 -0.038 0.000 0.296 45 T C 0.526 175.317 174.700 0.151 0.000 1.117 45 T CA -0.177 62.104 62.100 0.303 0.000 1.006 45 T CB 0.610 69.577 68.868 0.165 0.000 1.191 45 T HN 0.238 nan 8.240 nan 0.000 0.508 46 F N 1.850 121.685 119.950 -0.191 0.000 2.063 46 F HA -0.135 4.365 4.527 -0.044 0.000 0.298 46 F C 2.049 177.618 175.800 -0.384 0.000 1.105 46 F CA 2.298 59.867 58.000 -0.718 0.000 1.215 46 F CB -0.584 38.084 39.000 -0.554 0.000 0.972 46 F HN 0.770 nan 8.300 nan 0.000 0.483 47 E N 0.400 120.414 120.200 -0.309 0.000 2.077 47 E HA -0.114 4.213 4.350 -0.038 0.000 0.193 47 E C 2.363 178.815 176.600 -0.246 0.000 0.989 47 E CA 1.425 57.625 56.400 -0.332 0.000 0.800 47 E CB -0.741 28.894 29.700 -0.108 0.000 0.746 47 E HN 0.491 nan 8.360 nan 0.000 0.452 48 A N 0.645 123.388 122.820 -0.129 0.000 1.933 48 A HA -0.181 4.117 4.320 -0.038 0.000 0.218 48 A C 2.169 179.692 177.584 -0.101 0.000 1.175 48 A CA 1.599 53.590 52.037 -0.076 0.000 0.628 48 A CB -0.506 18.492 19.000 -0.004 0.000 0.814 48 A HN 0.297 nan 8.150 nan 0.000 0.444 49 M N -1.264 118.249 119.600 -0.145 0.000 2.099 49 M HA -0.211 4.247 4.480 -0.038 0.000 0.262 49 M C 2.375 178.552 176.300 -0.205 0.000 1.067 49 M CA 2.348 57.561 55.300 -0.145 0.000 1.124 49 M CB -0.142 32.354 32.600 -0.173 0.000 1.353 49 M HN 0.462 nan 8.290 nan 0.000 0.410 50 Q N 0.181 119.768 119.800 -0.355 0.000 2.050 50 Q HA -0.132 4.185 4.340 -0.038 0.000 0.202 50 Q C 1.828 177.714 176.000 -0.190 0.000 0.980 50 Q CA 2.681 58.291 55.803 -0.322 0.000 0.840 50 Q CB -0.390 28.041 28.738 -0.512 0.000 0.898 50 Q HN 0.567 nan 8.270 nan 0.000 0.424 51 S N 0.197 115.792 115.700 -0.175 0.000 2.359 51 S HA -0.217 4.230 4.470 -0.038 0.000 0.224 51 S C 1.927 176.494 174.600 -0.056 0.000 1.035 51 S CA 1.162 59.302 58.200 -0.101 0.000 1.018 51 S CB -0.726 62.423 63.200 -0.086 0.000 0.876 51 S HN 0.612 nan 8.310 nan 0.000 0.448 52 A N 1.289 124.076 122.820 -0.055 0.000 1.902 52 A HA -0.066 4.232 4.320 -0.038 0.000 0.217 52 A C 2.092 179.681 177.584 0.008 0.000 1.181 52 A CA 1.333 53.356 52.037 -0.025 0.000 0.623 52 A CB -0.734 18.243 19.000 -0.038 0.000 0.818 52 A HN 0.489 nan 8.150 nan 0.000 0.443 53 I N 0.017 120.582 120.570 -0.009 0.000 2.226 53 I HA -0.247 3.900 4.170 -0.038 0.000 0.245 53 I C 1.850 178.016 176.117 0.082 0.000 1.100 53 I CA 1.488 62.819 61.300 0.052 0.000 1.374 53 I CB -0.463 37.541 38.000 0.008 0.000 1.057 53 I HN 0.240 nan 8.210 nan 0.000 0.413 54 D N 0.492 120.901 120.400 0.014 0.000 2.117 54 D HA -0.142 4.475 4.640 -0.038 0.000 0.197 54 D C 2.375 178.691 176.300 0.026 0.000 0.987 54 D CA 1.414 55.417 54.000 0.005 0.000 0.829 54 D CB -0.256 40.526 40.800 -0.030 0.000 0.961 54 D HN 0.183 nan 8.370 nan 0.000 0.460 55 S N -0.373 115.351 115.700 0.039 0.000 2.428 55 S HA -0.127 4.321 4.470 -0.038 0.000 0.230 55 S C 0.653 175.313 174.600 0.100 0.000 1.014 55 S CA -0.089 58.141 58.200 0.049 0.000 0.957 55 S CB -0.249 62.975 63.200 0.039 0.000 0.784 55 S HN 0.310 nan 8.310 nan 0.000 0.499 56 Y N 3.437 123.728 120.300 -0.016 0.000 2.610 56 Y HA 0.079 4.605 4.550 -0.040 0.000 0.332 56 Y C 1.577 177.475 175.900 -0.004 0.000 1.201 56 Y CA -0.599 57.497 58.100 -0.007 0.000 1.465 56 Y CB 0.428 38.885 38.460 -0.006 0.000 1.283 56 Y HN 0.138 nan 8.280 nan 0.000 0.563 57 S N 3.050 118.563 115.700 -0.312 0.000 2.419 57 S HA 0.009 4.456 4.470 -0.038 0.000 0.233 57 S C 1.557 175.833 174.600 -0.541 0.000 1.016 57 S CA 1.013 59.003 58.200 -0.350 0.000 0.974 57 S CB -0.613 62.462 63.200 -0.209 0.000 0.786 57 S HN 1.730 nan 8.310 nan 0.000 0.492 58 G N 0.007 108.094 108.800 -1.188 0.000 2.229 58 G HA2 -0.050 3.887 3.960 -0.038 0.000 0.189 58 G HA3 -0.050 3.887 3.960 -0.038 0.000 0.189 58 G C 0.081 174.689 174.900 -0.488 0.000 1.000 58 G CA 0.169 44.817 45.100 -0.752 0.000 0.663 58 G HN 1.716 nan 8.290 nan 0.000 0.493 59 S N -2.055 113.364 115.700 -0.467 0.000 2.588 59 S HA 0.787 5.235 4.470 -0.038 0.000 0.269 59 S C 0.844 175.513 174.600 0.115 0.000 1.157 59 S CA 0.780 58.965 58.200 -0.026 0.000 0.824 59 S CB 1.486 64.676 63.200 -0.016 0.000 1.126 59 S HN 2.138 nan 8.310 nan 0.000 0.464 60 G N -0.237 108.667 108.800 0.174 0.000 2.279 60 G HA2 0.390 4.327 3.960 -0.038 0.000 0.223 60 G HA3 0.390 4.327 3.960 -0.038 0.000 0.223 60 G C 1.122 176.128 174.900 0.177 0.000 1.015 60 G CA 0.376 45.570 45.100 0.157 0.000 0.621 60 G HN 2.766 nan 8.290 nan 0.000 0.506 61 G N -1.187 107.772 108.800 0.264 0.000 2.957 61 G HA2 0.484 4.421 3.960 -0.038 0.000 0.636 61 G HA3 0.484 4.421 3.960 -0.038 0.000 0.636 61 G C -1.299 173.523 174.900 -0.130 0.000 1.401 61 G CA 0.015 45.167 45.100 0.087 0.000 0.941 61 G HN 1.662 nan 8.290 nan 0.000 0.610 62 L N 2.607 123.621 121.223 -0.349 0.000 2.439 62 L HA 0.812 5.129 4.340 -0.038 0.000 0.270 62 L C -0.745 175.984 176.870 -0.234 0.000 0.972 62 L CA -0.866 53.679 54.840 -0.492 0.000 0.836 62 L CB 2.297 43.700 42.059 -1.094 0.000 1.255 62 L HN 0.690 nan 8.230 nan 0.000 0.404 63 V N 6.508 126.338 119.914 -0.139 0.000 2.378 63 V HA 0.494 4.592 4.120 -0.038 0.000 0.288 63 V C -0.320 175.745 176.094 -0.049 0.000 1.016 63 V CA -0.451 61.808 62.300 -0.067 0.000 0.840 63 V CB 1.472 33.277 31.823 -0.030 0.000 0.994 63 V HN 0.573 nan 8.190 nan 0.000 0.431 64 L N 4.748 125.955 121.223 -0.027 0.000 2.325 64 L HA 0.545 4.863 4.340 -0.038 0.000 0.281 64 L C 0.172 177.071 176.870 0.050 0.000 1.004 64 L CA -0.283 54.561 54.840 0.007 0.000 0.823 64 L CB 1.584 43.648 42.059 0.009 0.000 1.236 64 L HN 0.615 nan 8.230 nan 0.000 0.415 65 N N 2.830 121.562 118.700 0.053 0.000 2.462 65 N HA 0.089 4.807 4.740 -0.038 0.000 0.242 65 N C -1.214 174.363 175.510 0.112 0.000 1.010 65 N CA -0.506 52.584 53.050 0.066 0.000 0.939 65 N CB 0.838 39.339 38.487 0.024 0.000 1.127 65 N HN 0.467 nan 8.380 nan 0.000 0.509 66 Y N 3.937 124.265 120.300 0.047 0.000 2.436 66 Y HA 0.091 4.621 4.550 -0.033 0.000 0.336 66 Y C 1.152 177.094 175.900 0.071 0.000 1.049 66 Y CA 0.186 58.337 58.100 0.085 0.000 1.294 66 Y CB 0.752 39.295 38.460 0.139 0.000 1.179 66 Y HN 0.502 nan 8.280 nan 0.000 0.520 67 T N 1.375 115.590 114.554 -0.566 0.000 3.044 67 T HA 0.331 4.659 4.350 -0.038 0.000 0.260 67 T C 0.839 175.199 174.700 -0.567 0.000 1.019 67 T CA 0.114 61.947 62.100 -0.445 0.000 0.921 67 T CB -0.324 68.429 68.868 -0.192 0.000 1.053 67 T HN 0.788 nan 8.240 nan 0.000 0.533 68 G N 1.206 109.363 108.800 -1.072 0.000 2.491 68 G HA2 0.427 4.364 3.960 -0.038 0.000 0.242 68 G HA3 0.427 4.364 3.960 -0.038 0.000 0.242 68 G C -0.553 174.205 174.900 -0.236 0.000 1.266 68 G CA -0.678 44.143 45.100 -0.465 0.000 0.844 68 G HN 0.408 nan 8.290 nan 0.000 0.571 69 K N 1.887 122.268 120.400 -0.032 0.000 2.624 69 K HA 0.145 4.442 4.320 -0.038 0.000 0.200 69 K C -0.819 175.793 176.600 0.020 0.000 1.036 69 K CA -0.520 55.773 56.287 0.009 0.000 1.029 69 K CB 0.953 33.437 32.500 -0.027 0.000 1.317 69 K HN 0.461 nan 8.250 nan 0.000 0.555 70 F N 2.295 122.177 119.950 -0.113 0.000 2.538 70 F HA -0.001 4.506 4.527 -0.032 0.000 0.371 70 F C 0.623 176.179 175.800 -0.407 0.000 1.087 70 F CA -0.003 57.837 58.000 -0.265 0.000 1.250 70 F CB 0.493 39.254 39.000 -0.398 0.000 1.110 70 F HN 0.351 nan 8.300 nan 0.000 0.570 71 D N 6.039 125.871 120.400 -0.947 0.000 2.411 71 D HA 0.071 4.688 4.640 -0.038 0.000 0.225 71 D C 0.555 176.416 176.300 -0.731 0.000 1.156 71 D CA -0.107 53.516 54.000 -0.629 0.000 0.874 71 D CB 0.079 40.631 40.800 -0.413 0.000 1.034 71 D HN 0.433 nan 8.370 nan 0.000 0.502 72 F N 1.778 121.711 119.950 -0.027 0.000 2.451 72 F HA 0.086 4.589 4.527 -0.040 0.000 0.299 72 F C 2.520 178.379 175.800 0.098 0.000 1.101 72 F CA 0.678 58.806 58.000 0.213 0.000 1.436 72 F CB -0.210 39.018 39.000 0.380 0.000 1.074 72 F HN 0.522 nan 8.300 nan 0.000 0.553 73 G N -0.444 108.434 108.800 0.130 0.000 2.471 73 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.219 73 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.219 73 G C 1.734 176.652 174.900 0.030 0.000 1.125 73 G CA 1.304 46.450 45.100 0.076 0.000 0.775 73 G HN 0.419 nan 8.290 nan 0.000 0.548 74 T N -0.836 113.686 114.554 -0.054 0.000 2.995 74 T HA 0.145 4.472 4.350 -0.038 0.000 0.269 74 T C 1.220 175.954 174.700 0.058 0.000 1.091 74 T CA 0.049 62.117 62.100 -0.054 0.000 1.128 74 T CB -0.185 68.569 68.868 -0.190 0.000 0.891 74 T HN 0.150 nan 8.240 nan 0.000 0.492 75 I N 2.290 122.951 120.570 0.152 0.000 2.311 75 I HA 0.199 4.346 4.170 -0.038 0.000 0.297 75 I C 1.254 177.461 176.117 0.149 0.000 1.131 75 I CA -0.560 60.859 61.300 0.198 0.000 1.289 75 I CB 0.843 39.028 38.000 0.309 0.000 1.446 75 I HN -0.032 nan 8.210 nan 0.000 0.524 76 K N 2.888 123.350 120.400 0.104 0.000 2.167 76 K HA 0.003 4.300 4.320 -0.038 0.000 0.203 76 K C 0.237 176.890 176.600 0.088 0.000 1.052 76 K CA 0.817 57.153 56.287 0.081 0.000 0.956 76 K CB -0.045 32.488 32.500 0.055 0.000 0.735 76 K HN 0.521 nan 8.250 nan 0.000 0.451 77 D N -0.122 120.336 120.400 0.098 0.000 2.575 77 D HA 0.096 4.713 4.640 -0.038 0.000 0.250 77 D C 0.860 177.242 176.300 0.138 0.000 1.279 77 D CA -0.331 53.730 54.000 0.101 0.000 0.925 77 D CB 1.503 42.347 40.800 0.074 0.000 1.261 77 D HN -0.328 nan 8.370 nan 0.000 0.567 78 V N 2.541 122.561 119.914 0.175 0.000 2.428 78 V HA -0.311 3.786 4.120 -0.038 0.000 0.255 78 V C 1.973 178.224 176.094 0.262 0.000 1.080 78 V CA 1.798 64.260 62.300 0.270 0.000 1.083 78 V CB -0.352 31.633 31.823 0.271 0.000 0.665 78 V HN 0.782 nan 8.190 nan 0.000 0.461 79 c N -0.141 118.575 118.600 0.193 0.000 2.576 79 c HA 0.327 4.874 4.570 -0.038 0.000 0.267 79 c C 2.586 176.737 174.090 0.102 0.000 1.364 79 c CA 0.053 56.522 56.329 0.233 0.000 1.723 79 c CB -1.524 41.130 42.510 0.239 0.000 1.778 79 c HN 0.617 nan 8.230 nan 0.000 0.572 80 A N -0.072 122.755 122.820 0.012 0.000 2.123 80 A HA -0.067 4.230 4.320 -0.038 0.000 0.214 80 A C 2.179 179.635 177.584 -0.213 0.000 1.152 80 A CA 1.018 52.983 52.037 -0.119 0.000 0.728 80 A CB -0.182 18.794 19.000 -0.039 0.000 0.814 80 A HN 0.547 nan 8.150 nan 0.000 0.464 81 Q N -0.241 119.486 119.800 -0.122 0.000 2.049 81 Q HA -0.143 4.174 4.340 -0.038 0.000 0.198 81 Q C 2.148 178.019 176.000 -0.216 0.000 0.971 81 Q CA 1.490 57.221 55.803 -0.120 0.000 0.833 81 Q CB -0.688 28.061 28.738 0.018 0.000 0.896 81 Q HN 1.064 nan 8.270 nan 0.000 0.434 82 W N 2.084 123.196 121.300 -0.313 0.000 2.392 82 W HA -0.110 4.521 4.660 -0.049 0.000 0.279 82 W C 0.850 177.272 176.519 -0.163 0.000 1.225 82 W CA 0.880 58.050 57.345 -0.291 0.000 1.233 82 W CB -0.469 28.791 29.460 -0.335 0.000 1.122 82 W HN 0.113 nan 8.180 nan 0.000 0.561 83 K N 0.692 120.531 120.400 -0.935 0.000 2.366 83 K HA 0.111 4.408 4.320 -0.038 0.000 0.198 83 K C 1.029 177.390 176.600 -0.398 0.000 1.044 83 K CA 0.408 56.157 56.287 -0.896 0.000 0.973 83 K CB -0.111 31.742 32.500 -1.079 0.000 0.767 83 K HN 0.135 nan 8.250 nan 0.000 0.475 84 L N 1.951 123.000 121.223 -0.289 0.000 2.399 84 L HA 0.287 4.604 4.340 -0.038 0.000 0.265 84 L C -2.323 174.479 176.870 -0.114 0.000 1.089 84 L CA -2.641 52.095 54.840 -0.173 0.000 0.802 84 L CB 0.433 42.407 42.059 -0.143 0.000 1.180 84 L HN -0.217 nan 8.230 nan 0.000 0.454 85 P HA 0.081 nan 4.420 nan 0.000 0.269 85 P C -0.830 176.430 177.300 -0.067 0.000 1.209 85 P CA -0.317 62.747 63.100 -0.060 0.000 0.776 85 P CB 0.610 32.282 31.700 -0.048 0.000 0.876 86 A N 3.492 126.284 122.820 -0.046 0.000 2.445 86 A HA 0.156 4.454 4.320 -0.038 0.000 0.242 86 A C 0.096 177.625 177.584 -0.093 0.000 1.075 86 A CA 0.143 52.149 52.037 -0.052 0.000 0.777 86 A CB -0.225 18.767 19.000 -0.013 0.000 1.013 86 A HN 0.451 nan 8.150 nan 0.000 0.493 87 K N 1.740 122.036 120.400 -0.174 0.000 2.389 87 K HA 0.461 4.759 4.320 -0.038 0.000 0.261 87 K C -1.199 175.292 176.600 -0.182 0.000 1.014 87 K CA -0.088 55.962 56.287 -0.396 0.000 0.920 87 K CB 1.587 33.628 32.500 -0.764 0.000 1.149 87 K HN 0.665 nan 8.250 nan 0.000 0.444 88 T N 1.488 116.110 114.554 0.113 0.000 2.937 88 T HA 0.182 4.509 4.350 -0.038 0.000 0.297 88 T C -0.170 174.748 174.700 0.365 0.000 0.991 88 T CA -0.663 61.583 62.100 0.243 0.000 0.990 88 T CB 1.525 70.467 68.868 0.124 0.000 0.991 88 T HN 0.104 nan 8.240 nan 0.000 0.440 89 V N 4.093 124.205 119.914 0.328 0.000 2.637 89 V HA 0.190 4.287 4.120 -0.038 0.000 0.296 89 V C 0.264 176.390 176.094 0.053 0.000 1.046 89 V CA -0.085 62.263 62.300 0.081 0.000 1.066 89 V CB 1.016 32.842 31.823 0.005 0.000 0.968 89 V HN 0.739 nan 8.190 nan 0.000 0.483 90 Q N 4.470 124.267 119.800 -0.005 0.000 2.381 90 Q HA 0.478 4.795 4.340 -0.038 0.000 0.263 90 Q C -0.834 175.165 176.000 -0.002 0.000 1.030 90 Q CA -0.264 55.542 55.803 0.005 0.000 0.772 90 Q CB 1.905 30.641 28.738 -0.003 0.000 1.232 90 Q HN 0.652 nan 8.270 nan 0.000 0.476 91 I N 3.256 123.833 120.570 0.012 0.000 2.287 91 I HA 0.174 4.321 4.170 -0.038 0.000 0.290 91 I C 0.119 176.241 176.117 0.010 0.000 1.069 91 I CA -0.422 60.890 61.300 0.020 0.000 1.237 91 I CB 0.492 38.510 38.000 0.030 0.000 1.418 91 I HN 0.119 nan 8.210 nan 0.000 0.481 92 K N 6.095 126.499 120.400 0.008 0.000 2.483 92 K HA 0.360 4.658 4.320 -0.038 0.000 0.256 92 K C -0.100 176.494 176.600 -0.009 0.000 0.961 92 K CA -0.360 55.923 56.287 -0.005 0.000 0.873 92 K CB 0.537 33.033 32.500 -0.007 0.000 1.107 92 K HN 0.403 nan 8.250 nan 0.000 0.432 93 N N 2.173 120.859 118.700 -0.023 0.000 2.716 93 N HA -0.223 4.495 4.740 -0.038 0.000 0.250 93 N C -1.480 174.024 175.510 -0.011 0.000 1.033 93 N CA 1.216 54.252 53.050 -0.022 0.000 0.727 93 N CB -0.813 37.667 38.487 -0.012 0.000 0.950 93 N HN 0.696 nan 8.380 nan 0.000 0.541 94 K N -0.449 119.955 120.400 0.007 0.000 2.375 94 K HA 0.675 4.972 4.320 -0.038 0.000 0.249 94 K C -0.523 176.137 176.600 0.100 0.000 0.942 94 K CA -0.686 55.624 56.287 0.039 0.000 0.806 94 K CB 2.046 34.598 32.500 0.087 0.000 1.227 94 K HN -0.021 nan 8.250 nan 0.000 0.430 95 S N 0.771 116.561 115.700 0.151 0.000 2.671 95 S HA 0.321 4.768 4.470 -0.038 0.000 0.299 95 S C -1.336 173.421 174.600 0.262 0.000 1.116 95 S CA -0.751 57.558 58.200 0.183 0.000 0.912 95 S CB 1.141 64.445 63.200 0.174 0.000 1.130 95 S HN 0.785 nan 8.310 nan 0.000 0.501 96 D N 0.359 120.873 120.400 0.191 0.000 2.760 96 D HA -0.110 4.508 4.640 -0.038 0.000 0.244 96 D C -1.097 175.266 176.300 0.105 0.000 1.123 96 D CA 0.473 54.570 54.000 0.161 0.000 0.719 96 D CB -1.536 39.370 40.800 0.178 0.000 1.045 96 D HN 0.190 nan 8.370 nan 0.000 0.426 97 V N 0.555 120.512 119.914 0.072 0.000 2.540 97 V HA 0.509 4.607 4.120 -0.038 0.000 0.302 97 V C 0.500 176.603 176.094 0.015 0.000 1.035 97 V CA -0.404 61.891 62.300 -0.008 0.000 0.873 97 V CB 2.450 34.279 31.823 0.010 0.000 0.992 97 V HN 0.174 nan 8.190 nan 0.000 0.428 98 T N 6.102 120.649 114.554 -0.012 0.000 2.770 98 T HA 0.573 4.900 4.350 -0.038 0.000 0.283 98 T C -0.471 174.229 174.700 0.000 0.000 0.988 98 T CA -0.287 61.820 62.100 0.012 0.000 0.957 98 T CB 0.844 69.726 68.868 0.023 0.000 0.930 98 T HN 0.292 nan 8.240 nan 0.000 0.443 99 I N 4.094 124.671 120.570 0.011 0.000 2.354 99 I HA 0.398 4.545 4.170 -0.038 0.000 0.286 99 I C 0.168 176.300 176.117 0.024 0.000 1.007 99 I CA -0.700 60.616 61.300 0.027 0.000 1.167 99 I CB 0.893 38.913 38.000 0.033 0.000 1.320 99 I HN 0.481 nan 8.210 nan 0.000 0.458 100 K N 4.189 124.616 120.400 0.045 0.000 2.413 100 K HA 0.554 4.851 4.320 -0.038 0.000 0.257 100 K C 0.265 176.921 176.600 0.093 0.000 0.946 100 K CA -0.579 55.728 56.287 0.034 0.000 0.823 100 K CB 2.612 35.116 32.500 0.007 0.000 1.109 100 K HN 0.742 nan 8.250 nan 0.000 0.427 101 G N 1.496 110.358 108.800 0.103 0.000 2.403 101 G HA2 0.399 4.336 3.960 -0.038 0.000 0.259 101 G HA3 0.399 4.336 3.960 -0.038 0.000 0.259 101 G C -0.014 174.933 174.900 0.078 0.000 1.244 101 G CA -0.431 44.770 45.100 0.169 0.000 0.849 101 G HN 0.656 nan 8.290 nan 0.000 0.532 102 A N 2.646 125.494 122.820 0.047 0.000 2.406 102 A HA 0.271 4.569 4.320 -0.038 0.000 0.243 102 A C 0.767 178.355 177.584 0.007 0.000 1.082 102 A CA -0.438 51.599 52.037 0.000 0.000 0.786 102 A CB 0.151 19.128 19.000 -0.038 0.000 1.029 102 A HN 0.815 nan 8.150 nan 0.000 0.495 103 N N 0.125 118.822 118.700 -0.005 0.000 2.411 103 N HA 0.308 5.025 4.740 -0.038 0.000 0.265 103 N C 1.109 176.623 175.510 0.008 0.000 1.266 103 N CA 0.997 54.048 53.050 0.001 0.000 0.889 103 N CB 0.244 38.724 38.487 -0.012 0.000 1.069 103 N HN 1.114 nan 8.380 nan 0.000 0.476 104 G N 1.094 109.914 108.800 0.032 0.000 2.195 104 G HA2 -0.333 3.605 3.960 -0.038 0.000 0.246 104 G HA3 -0.333 3.605 3.960 -0.038 0.000 0.246 104 G C 0.272 175.205 174.900 0.054 0.000 0.984 104 G CA 0.274 45.399 45.100 0.043 0.000 0.633 104 G HN 0.727 nan 8.290 nan 0.000 0.525 105 S N -0.105 115.624 115.700 0.048 0.000 2.593 105 S HA 0.787 5.234 4.470 -0.038 0.000 0.269 105 S C 0.173 174.888 174.600 0.191 0.000 1.334 105 S CA 0.818 59.047 58.200 0.048 0.000 1.015 105 S CB 2.078 65.263 63.200 -0.025 0.000 0.912 105 S HN 2.090 nan 8.310 nan 0.000 0.541 106 A N 0.777 123.756 122.820 0.265 0.000 2.547 106 A HA 0.819 5.117 4.320 -0.038 0.000 0.297 106 A C -0.598 177.163 177.584 0.296 0.000 1.056 106 A CA -0.455 51.774 52.037 0.320 0.000 0.688 106 A CB 1.245 20.443 19.000 0.330 0.000 1.282 106 A HN 1.763 nan 8.150 nan 0.000 0.400 107 A N 1.084 123.922 122.820 0.030 0.000 2.355 107 A HA 0.685 4.982 4.320 -0.038 0.000 0.317 107 A C -0.250 177.033 177.584 -0.501 0.000 1.094 107 A CA -0.578 51.171 52.037 -0.480 0.000 0.764 107 A CB 0.971 19.111 19.000 -1.434 0.000 1.230 107 A HN 0.893 nan 8.150 nan 0.000 0.448 108 N N 1.140 119.419 118.700 -0.701 0.000 2.558 108 N HA 0.399 5.117 4.740 -0.038 0.000 0.281 108 N C -1.046 174.205 175.510 -0.432 0.000 1.219 108 N CA -0.191 52.388 53.050 -0.785 0.000 0.942 108 N CB -0.405 37.022 38.487 -1.766 0.000 1.241 108 N HN 0.537 nan 8.380 nan 0.000 0.511 109 F N -2.619 117.131 119.950 -0.333 0.000 2.613 109 F HA 0.874 5.375 4.527 -0.043 0.000 0.310 109 F C 0.354 176.052 175.800 -0.169 0.000 1.085 109 F CA -1.397 56.425 58.000 -0.297 0.000 0.945 109 F CB 0.604 39.403 39.000 -0.336 0.000 1.298 109 F HN -0.134 nan 8.300 nan 0.000 0.455 110 G N 1.024 109.901 108.800 0.127 0.000 2.552 110 G HA2 0.756 4.693 3.960 -0.038 0.000 0.318 110 G HA3 0.756 4.693 3.960 -0.038 0.000 0.318 110 G C -1.533 173.493 174.900 0.209 0.000 1.240 110 G CA -1.107 44.041 45.100 0.081 0.000 1.002 110 G HN 0.762 nan 8.290 nan 0.000 0.493 111 I N -0.402 120.237 120.570 0.114 0.000 2.582 111 I HA 0.492 4.639 4.170 -0.038 0.000 0.292 111 I C -0.221 175.936 176.117 0.066 0.000 1.066 111 I CA -0.724 60.643 61.300 0.111 0.000 1.053 111 I CB 2.580 40.633 38.000 0.088 0.000 1.241 111 I HN 0.330 nan 8.210 nan 0.000 0.421 112 R N 5.163 125.699 120.500 0.060 0.000 2.575 112 R HA 0.724 5.041 4.340 -0.038 0.000 0.293 112 R C -1.961 174.355 176.300 0.026 0.000 0.983 112 R CA -0.543 55.581 56.100 0.039 0.000 0.887 112 R CB 2.206 32.529 30.300 0.038 0.000 1.184 112 R HN 0.457 nan 8.270 nan 0.000 0.445 113 V N 4.954 124.879 119.914 0.018 0.000 2.370 113 V HA 0.467 4.565 4.120 -0.038 0.000 0.283 113 V C -0.392 175.696 176.094 -0.010 0.000 1.023 113 V CA -0.643 61.659 62.300 0.003 0.000 0.857 113 V CB 1.437 33.260 31.823 0.001 0.000 0.985 113 V HN 0.528 nan 8.190 nan 0.000 0.443 114 V N 5.110 125.011 119.914 -0.020 0.000 2.841 114 V HA 0.975 5.073 4.120 -0.038 0.000 0.310 114 V C 0.387 176.456 176.094 -0.040 0.000 1.090 114 V CA 0.752 63.037 62.300 -0.024 0.000 0.930 114 V CB 1.352 33.167 31.823 -0.013 0.000 1.014 114 V HN 1.481 nan 8.190 nan 0.000 0.425 115 G N 5.393 114.170 108.800 -0.039 0.000 2.512 115 G HA2 -0.266 3.671 3.960 -0.038 0.000 0.240 115 G HA3 -0.266 3.671 3.960 -0.038 0.000 0.240 115 G C 0.073 174.925 174.900 -0.080 0.000 1.246 115 G CA 0.366 45.445 45.100 -0.035 0.000 0.919 115 G HN 1.533 nan 8.290 nan 0.000 0.577 116 N N 2.061 120.730 118.700 -0.051 0.000 3.103 116 N HA 0.533 5.250 4.740 -0.038 0.000 0.305 116 N C 0.093 175.484 175.510 -0.199 0.000 1.232 116 N CA 1.098 54.120 53.050 -0.047 0.000 1.190 116 N CB -0.716 37.819 38.487 0.080 0.000 1.461 116 N HN 1.277 nan 8.380 nan 0.000 0.538 117 A N 2.591 125.115 122.820 -0.494 0.000 2.343 117 A HA 0.586 4.884 4.320 -0.038 0.000 0.308 117 A C -1.054 176.161 177.584 -0.616 0.000 1.092 117 A CA -0.694 51.124 52.037 -0.364 0.000 0.751 117 A CB 1.014 19.920 19.000 -0.156 0.000 1.203 117 A HN 0.601 nan 8.150 nan 0.000 0.452 118 H N 1.058 120.152 119.070 0.041 0.000 2.928 118 H HA 0.412 4.948 4.556 -0.034 0.000 0.371 118 H C -0.384 174.976 175.328 0.053 0.000 1.186 118 H CA -0.453 55.614 56.048 0.032 0.000 1.134 118 H CB 1.638 31.413 29.762 0.021 0.000 1.824 118 H HN 0.877 nan 8.280 nan 0.000 0.554 119 N N 0.683 119.488 118.700 0.175 0.000 2.621 119 N HA -0.171 4.547 4.740 -0.038 0.000 0.269 119 N C -1.924 173.662 175.510 0.127 0.000 1.154 119 N CA 0.312 53.445 53.050 0.139 0.000 0.696 119 N CB -1.109 37.456 38.487 0.130 0.000 0.878 119 N HN 0.358 nan 8.380 nan 0.000 0.550 120 V N 3.776 123.764 119.914 0.124 0.000 2.577 120 V HA 0.561 4.658 4.120 -0.038 0.000 0.303 120 V C 0.590 176.765 176.094 0.135 0.000 1.042 120 V CA -0.693 61.671 62.300 0.107 0.000 0.872 120 V CB 1.858 33.724 31.823 0.073 0.000 0.998 120 V HN 0.293 nan 8.190 nan 0.000 0.423 121 I N 5.585 126.227 120.570 0.120 0.000 2.377 121 I HA 0.537 4.684 4.170 -0.038 0.000 0.293 121 I C -0.722 175.405 176.117 0.016 0.000 0.987 121 I CA -0.441 60.924 61.300 0.109 0.000 1.185 121 I CB 1.759 39.848 38.000 0.147 0.000 1.341 121 I HN 0.424 nan 8.210 nan 0.000 0.455 122 I N 6.290 126.833 120.570 -0.045 0.000 2.439 122 I HA 0.396 4.544 4.170 -0.038 0.000 0.283 122 I C -0.608 175.421 176.117 -0.147 0.000 1.023 122 I CA -0.355 60.907 61.300 -0.064 0.000 1.100 122 I CB 1.641 39.619 38.000 -0.035 0.000 1.238 122 I HN 0.588 nan 8.210 nan 0.000 0.445 123 Q N 5.091 124.814 119.800 -0.129 0.000 2.340 123 Q HA 0.321 4.639 4.340 -0.038 0.000 0.276 123 Q C -0.175 175.779 176.000 -0.077 0.000 1.048 123 Q CA -0.542 55.154 55.803 -0.178 0.000 0.832 123 Q CB 1.719 30.288 28.738 -0.282 0.000 1.373 123 Q HN 0.594 nan 8.270 nan 0.000 0.409 124 N N 1.596 120.269 118.700 -0.044 0.000 2.741 124 N HA -0.153 4.564 4.740 -0.038 0.000 0.250 124 N C -1.155 174.382 175.510 0.045 0.000 1.115 124 N CA 1.079 54.133 53.050 0.006 0.000 0.724 124 N CB -0.232 38.243 38.487 -0.020 0.000 1.090 124 N HN 0.518 nan 8.380 nan 0.000 0.558 125 M N 0.219 119.837 119.600 0.029 0.000 2.216 125 M HA 0.253 4.710 4.480 -0.038 0.000 0.356 125 M C 0.223 176.552 176.300 0.048 0.000 1.205 125 M CA 0.165 55.487 55.300 0.036 0.000 1.122 125 M CB 0.956 33.533 32.600 -0.038 0.000 1.571 125 M HN 0.008 nan 8.290 nan 0.000 0.464 126 T N 4.912 119.523 114.554 0.095 0.000 2.788 126 T HA 0.663 4.991 4.350 -0.038 0.000 0.296 126 T C 0.021 174.777 174.700 0.092 0.000 1.009 126 T CA -0.339 61.851 62.100 0.150 0.000 0.949 126 T CB 0.392 69.430 68.868 0.283 0.000 0.946 126 T HN 0.448 nan 8.240 nan 0.000 0.453 127 I N 2.899 123.433 120.570 -0.060 0.000 2.411 127 I HA 0.635 4.783 4.170 -0.038 0.000 0.284 127 I C 0.512 176.336 176.117 -0.488 0.000 1.012 127 I CA -0.630 60.537 61.300 -0.221 0.000 1.119 127 I CB 1.776 39.629 38.000 -0.245 0.000 1.261 127 I HN 0.705 nan 8.210 nan 0.000 0.448 128 G N 5.322 113.769 108.800 -0.588 0.000 2.620 128 G HA2 0.623 4.560 3.960 -0.038 0.000 0.301 128 G HA3 0.623 4.560 3.960 -0.038 0.000 0.301 128 G C -0.243 174.266 174.900 -0.651 0.000 1.347 128 G CA -0.806 43.436 45.100 -1.431 0.000 0.971 128 G HN 0.634 nan 8.290 nan 0.000 0.488 129 L N 0.175 120.970 121.223 -0.713 0.000 3.762 129 L HA -0.182 4.136 4.340 -0.038 0.000 0.460 129 L C 0.294 177.184 176.870 0.034 0.000 1.255 129 L CA -0.156 54.517 54.840 -0.279 0.000 0.783 129 L CB -1.420 40.621 42.059 -0.030 0.000 1.600 129 L HN 0.402 nan 8.230 nan 0.000 0.862 130 L N 0.261 121.497 121.223 0.023 0.000 2.461 130 L HA 0.124 4.441 4.340 -0.038 0.000 0.272 130 L C 1.137 178.086 176.870 0.130 0.000 1.197 130 L CA -0.016 54.846 54.840 0.037 0.000 0.836 130 L CB 0.368 42.432 42.059 0.007 0.000 1.105 130 L HN 0.324 nan 8.230 nan 0.000 0.477 131 Q N 1.181 120.983 119.800 0.003 0.000 2.394 131 Q HA 0.351 4.668 4.340 -0.038 0.000 0.248 131 Q C 0.891 176.872 176.000 -0.032 0.000 0.992 131 Q CA 0.468 56.250 55.803 -0.034 0.000 0.888 131 Q CB 0.829 29.520 28.738 -0.078 0.000 1.257 131 Q HN 0.937 nan 8.270 nan 0.000 0.462 132 G N -0.208 108.564 108.800 -0.047 0.000 2.421 132 G HA2 -0.082 3.855 3.960 -0.038 0.000 0.188 132 G HA3 -0.082 3.855 3.960 -0.038 0.000 0.188 132 G C 0.611 175.520 174.900 0.014 0.000 1.001 132 G CA -0.141 44.948 45.100 -0.018 0.000 0.693 132 G HN 1.228 nan 8.290 nan 0.000 0.479 133 G N 0.757 109.550 108.800 -0.010 0.000 2.602 133 G HA2 -0.383 3.554 3.960 -0.038 0.000 0.310 133 G HA3 -0.383 3.554 3.960 -0.038 0.000 0.310 133 G C 0.859 175.760 174.900 0.002 0.000 1.183 133 G CA 1.323 46.417 45.100 -0.009 0.000 0.979 133 G HN 1.040 nan 8.290 nan 0.000 0.545 134 E N 1.007 121.217 120.200 0.016 0.000 2.267 134 E HA -0.062 4.265 4.350 -0.038 0.000 0.197 134 E C 1.334 177.955 176.600 0.035 0.000 0.998 134 E CA 1.080 57.493 56.400 0.022 0.000 0.830 134 E CB -0.084 29.626 29.700 0.017 0.000 0.751 134 E HN 0.491 nan 8.360 nan 0.000 0.491 135 D N -0.123 120.297 120.400 0.033 0.000 2.339 135 D HA 0.055 4.672 4.640 -0.038 0.000 0.217 135 D C 0.154 176.476 176.300 0.036 0.000 1.050 135 D CA 0.129 54.148 54.000 0.030 0.000 0.856 135 D CB 0.462 41.274 40.800 0.021 0.000 0.922 135 D HN 0.017 nan 8.370 nan 0.000 0.518 136 A N 1.266 124.117 122.820 0.050 0.000 3.077 136 A HA 0.054 4.351 4.320 -0.038 0.000 0.255 136 A C 0.154 177.795 177.584 0.095 0.000 1.728 136 A CA -0.249 51.830 52.037 0.071 0.000 1.383 136 A CB -0.269 18.799 19.000 0.113 0.000 1.097 136 A HN -0.163 nan 8.150 nan 0.000 0.634 137 D N 0.233 120.676 120.400 0.072 0.000 2.264 137 D HA 0.314 4.932 4.640 -0.038 0.000 0.250 137 D C 0.831 177.165 176.300 0.057 0.000 1.113 137 D CA 0.198 54.244 54.000 0.077 0.000 0.871 137 D CB 1.526 42.362 40.800 0.060 0.000 1.167 137 D HN 0.276 nan 8.370 nan 0.000 0.447 138 S N 2.375 118.106 115.700 0.051 0.000 2.327 138 S HA 0.172 4.620 4.470 -0.038 0.000 0.213 138 S C 0.902 175.493 174.600 -0.014 0.000 1.032 138 S CA 0.358 58.555 58.200 -0.004 0.000 0.960 138 S CB 0.322 63.498 63.200 -0.040 0.000 0.900 138 S HN 0.508 nan 8.310 nan 0.000 0.469 139 I N 1.079 121.642 120.570 -0.011 0.000 2.503 139 I HA 0.345 4.492 4.170 -0.038 0.000 0.282 139 I C -0.900 175.230 176.117 0.021 0.000 1.059 139 I CA -0.157 61.143 61.300 -0.000 0.000 1.081 139 I CB 1.968 39.956 38.000 -0.019 0.000 1.210 139 I HN 0.060 nan 8.210 nan 0.000 0.450 140 S N 7.605 123.324 115.700 0.031 0.000 2.561 140 S HA 0.766 5.214 4.470 -0.038 0.000 0.303 140 S C -0.947 173.674 174.600 0.035 0.000 1.110 140 S CA -0.494 57.730 58.200 0.039 0.000 1.034 140 S CB 0.900 64.124 63.200 0.039 0.000 1.010 140 S HN 0.463 nan 8.310 nan 0.000 0.482 141 L N 3.931 125.178 121.223 0.041 0.000 2.341 141 L HA 0.706 5.023 4.340 -0.038 0.000 0.278 141 L C -0.205 176.687 176.870 0.037 0.000 1.005 141 L CA -0.536 54.324 54.840 0.033 0.000 0.818 141 L CB 1.808 43.890 42.059 0.038 0.000 1.259 141 L HN 0.670 nan 8.230 nan 0.000 0.418 142 E N 1.679 121.891 120.200 0.020 0.000 2.287 142 E HA 0.451 4.778 4.350 -0.038 0.000 0.274 142 E C -0.710 175.896 176.600 0.011 0.000 0.896 142 E CA -0.550 55.860 56.400 0.016 0.000 0.788 142 E CB 1.995 31.693 29.700 -0.004 0.000 1.244 142 E HN 0.736 nan 8.360 nan 0.000 0.408 143 G N 3.106 111.925 108.800 0.031 0.000 2.539 143 G HA2 0.358 4.296 3.960 -0.038 0.000 0.258 143 G HA3 0.358 4.296 3.960 -0.038 0.000 0.258 143 G C -0.297 174.612 174.900 0.016 0.000 1.202 143 G CA -0.177 44.944 45.100 0.035 0.000 0.851 143 G HN 0.779 nan 8.290 nan 0.000 0.556 144 N N -2.462 116.248 118.700 0.017 0.000 3.439 144 N HA 0.199 4.916 4.740 -0.038 0.000 0.313 144 N C 1.197 176.717 175.510 0.018 0.000 1.598 144 N CA -0.004 53.051 53.050 0.008 0.000 0.830 144 N CB 0.678 39.161 38.487 -0.007 0.000 1.849 144 N HN 0.422 nan 8.380 nan 0.000 0.598 145 S N -0.625 115.082 115.700 0.013 0.000 2.469 145 S HA -0.171 4.277 4.470 -0.038 0.000 0.238 145 S C 1.668 176.281 174.600 0.021 0.000 0.998 145 S CA 1.470 59.680 58.200 0.017 0.000 0.957 145 S CB -0.713 62.494 63.200 0.012 0.000 0.764 145 S HN 0.634 nan 8.310 nan 0.000 0.514 146 S N 0.243 115.955 115.700 0.020 0.000 2.524 146 S HA 0.557 5.005 4.470 -0.038 0.000 0.216 146 S C 0.930 175.555 174.600 0.042 0.000 0.987 146 S CA 0.201 58.416 58.200 0.025 0.000 0.909 146 S CB -0.087 63.122 63.200 0.015 0.000 0.781 146 S HN 1.247 nan 8.310 nan 0.000 0.521 147 G N -0.173 108.656 108.800 0.048 0.000 2.359 147 G HA2 0.403 4.341 3.960 -0.038 0.000 0.293 147 G HA3 0.403 4.341 3.960 -0.038 0.000 0.293 147 G C -2.391 172.553 174.900 0.073 0.000 1.300 147 G CA -0.955 44.194 45.100 0.081 0.000 0.888 147 G HN 0.198 nan 8.290 nan 0.000 0.541 148 E N 0.530 120.803 120.200 0.123 0.000 2.234 148 E HA 0.584 4.911 4.350 -0.038 0.000 0.266 148 E C -2.616 174.019 176.600 0.057 0.000 0.877 148 E CA -1.586 54.881 56.400 0.113 0.000 0.758 148 E CB 2.427 32.248 29.700 0.201 0.000 1.170 148 E HN 0.331 nan 8.360 nan 0.000 0.415 149 P HA 0.036 nan 4.420 nan 0.000 0.266 149 P C -0.839 176.396 177.300 -0.109 0.000 1.195 149 P CA 0.056 63.048 63.100 -0.180 0.000 0.768 149 P CB 0.697 32.337 31.700 -0.100 0.000 0.838 150 S N 0.716 116.403 115.700 -0.023 0.000 2.638 150 S HA 0.551 4.998 4.470 -0.038 0.000 0.274 150 S C -1.114 173.520 174.600 0.056 0.000 1.157 150 S CA -1.061 57.067 58.200 -0.120 0.000 0.826 150 S CB 1.273 64.211 63.200 -0.437 0.000 1.139 150 S HN 0.346 nan 8.310 nan 0.000 0.474 151 K N 0.551 120.983 120.400 0.052 0.000 3.939 151 K HA -0.103 4.195 4.320 -0.038 0.000 0.281 151 K C -0.941 175.729 176.600 0.117 0.000 0.981 151 K CA 0.528 56.875 56.287 0.101 0.000 0.833 151 K CB -1.575 30.978 32.500 0.089 0.000 1.501 151 K HN 0.576 nan 8.250 nan 0.000 0.445 152 I N 0.563 121.208 120.570 0.125 0.000 2.474 152 I HA 0.344 4.491 4.170 -0.038 0.000 0.294 152 I C -0.050 176.213 176.117 0.243 0.000 1.005 152 I CA -0.436 60.953 61.300 0.149 0.000 1.113 152 I CB 1.318 39.373 38.000 0.092 0.000 1.289 152 I HN 0.278 nan 8.210 nan 0.000 0.436 153 W N 6.947 128.266 121.300 0.032 0.000 2.499 153 W HA 0.586 5.223 4.660 -0.039 0.000 0.320 153 W C -1.480 175.054 176.519 0.025 0.000 1.010 153 W CA -1.159 56.205 57.345 0.032 0.000 1.267 153 W CB 1.347 30.836 29.460 0.048 0.000 1.316 153 W HN 0.119 nan 8.180 nan 0.000 0.431 154 V N 6.569 126.509 119.914 0.044 0.000 2.311 154 V HA 0.254 4.352 4.120 -0.038 0.000 0.275 154 V C -0.700 175.238 176.094 -0.260 0.000 1.022 154 V CA -0.293 61.938 62.300 -0.115 0.000 0.830 154 V CB 0.981 32.787 31.823 -0.029 0.000 1.012 154 V HN 0.457 nan 8.190 nan 0.000 0.452 155 D N 1.891 122.023 120.400 -0.448 0.000 2.879 155 D HA 0.511 5.129 4.640 -0.038 0.000 0.236 155 D C -0.020 176.143 176.300 -0.229 0.000 1.171 155 D CA -0.497 53.205 54.000 -0.496 0.000 0.868 155 D CB 0.966 41.020 40.800 -1.244 0.000 1.598 155 D HN 0.686 nan 8.370 nan 0.000 0.497 156 H N 1.105 120.089 119.070 -0.143 0.000 2.713 156 H HA -0.181 4.352 4.556 -0.038 0.000 0.311 156 H C -0.585 174.703 175.328 -0.066 0.000 1.175 156 H CA 0.785 56.784 56.048 -0.082 0.000 1.143 156 H CB -1.154 28.526 29.762 -0.137 0.000 1.434 156 H HN 0.310 nan 8.280 nan 0.000 0.418 157 N N 0.233 118.937 118.700 0.006 0.000 2.466 157 N HA 0.354 5.071 4.740 -0.038 0.000 0.294 157 N C -0.039 175.502 175.510 0.052 0.000 1.129 157 N CA -0.348 52.710 53.050 0.014 0.000 0.931 157 N CB 1.712 40.176 38.487 -0.039 0.000 1.193 157 N HN 0.088 nan 8.380 nan 0.000 0.500 158 T N 0.683 115.277 114.554 0.067 0.000 2.786 158 T HA 0.415 4.743 4.350 -0.038 0.000 0.283 158 T C -0.324 174.376 174.700 0.000 0.000 0.992 158 T CA -0.485 61.664 62.100 0.082 0.000 0.954 158 T CB 1.080 70.052 68.868 0.173 0.000 0.934 158 T HN 0.083 nan 8.240 nan 0.000 0.440 159 V N 5.601 125.450 119.914 -0.107 0.000 2.487 159 V HA 0.794 4.891 4.120 -0.038 0.000 0.298 159 V C -0.801 175.132 176.094 -0.268 0.000 1.028 159 V CA -0.929 61.239 62.300 -0.220 0.000 0.860 159 V CB 0.987 32.632 31.823 -0.298 0.000 0.991 159 V HN 0.884 nan 8.190 nan 0.000 0.427 160 F N 2.911 122.613 119.950 -0.413 0.000 2.645 160 F HA 1.023 5.531 4.527 -0.033 0.000 0.310 160 F C -0.206 175.343 175.800 -0.418 0.000 1.102 160 F CA -0.263 57.394 58.000 -0.572 0.000 0.952 160 F CB 1.451 39.641 39.000 -1.351 0.000 1.326 160 F HN 0.654 nan 8.300 nan 0.000 0.456 161 A N 0.943 123.502 122.820 -0.435 0.000 3.069 161 A HA 0.874 5.171 4.320 -0.038 0.000 0.173 161 A C -0.988 176.218 177.584 -0.628 0.000 0.939 161 A CA 0.129 51.632 52.037 -0.891 0.000 1.472 161 A CB 0.586 18.681 19.000 -1.509 0.000 2.157 161 A HN 1.317 nan 8.150 nan 0.000 0.821 162 S N -1.581 113.663 115.700 -0.760 0.000 2.541 162 S HA 0.524 4.971 4.470 -0.038 0.000 0.271 162 S C -0.820 173.685 174.600 -0.158 0.000 1.133 162 S CA -0.489 57.537 58.200 -0.289 0.000 0.876 162 S CB 1.351 64.493 63.200 -0.097 0.000 1.105 162 S HN 0.570 nan 8.310 nan 0.000 0.470 163 L N 2.875 124.065 121.223 -0.055 0.000 2.599 163 L HA 0.289 4.606 4.340 -0.038 0.000 0.230 163 L C 1.195 178.078 176.870 0.021 0.000 1.141 163 L CA 0.991 55.822 54.840 -0.015 0.000 0.877 163 L CB -0.962 41.097 42.059 0.001 0.000 1.009 163 L HN 0.697 nan 8.230 nan 0.000 0.447 164 T N 1.184 115.770 114.554 0.054 0.000 2.928 164 T HA 0.050 4.377 4.350 -0.038 0.000 0.305 164 T C 0.578 175.309 174.700 0.052 0.000 1.035 164 T CA 0.152 62.291 62.100 0.065 0.000 1.145 164 T CB 0.279 69.206 68.868 0.098 0.000 0.963 164 T HN 0.105 nan 8.240 nan 0.000 0.545 165 K N 2.794 123.194 120.400 0.002 0.000 2.347 165 K HA 0.341 4.638 4.320 -0.038 0.000 0.262 165 K C -0.485 176.063 176.600 -0.086 0.000 1.052 165 K CA -0.568 55.685 56.287 -0.057 0.000 0.946 165 K CB 0.564 33.027 32.500 -0.062 0.000 1.220 165 K HN 0.577 nan 8.250 nan 0.000 0.450 166 c N 1.900 120.410 118.600 -0.150 0.000 2.593 166 c HA 0.087 4.634 4.570 -0.038 0.000 0.409 166 c C 1.363 175.326 174.090 -0.211 0.000 1.304 166 c CA -0.545 55.704 56.329 -0.133 0.000 2.007 166 c CB 0.426 42.867 42.510 -0.116 0.000 2.614 166 c HN 0.774 nan 8.230 nan 0.000 0.585 167 S N 1.844 117.506 115.700 -0.064 0.000 2.575 167 S HA 0.343 4.791 4.470 -0.038 0.000 0.295 167 S C 1.376 175.918 174.600 -0.096 0.000 1.267 167 S CA 1.162 59.331 58.200 -0.052 0.000 1.074 167 S CB -0.248 62.974 63.200 0.036 0.000 0.829 167 S HN 1.867 nan 8.310 nan 0.000 0.497 168 G N 3.310 112.006 108.800 -0.174 0.000 2.205 168 G HA2 -0.254 3.684 3.960 -0.038 0.000 0.261 168 G HA3 -0.254 3.684 3.960 -0.038 0.000 0.261 168 G C 0.740 175.240 174.900 -0.666 0.000 0.980 168 G CA 0.297 45.274 45.100 -0.204 0.000 0.632 168 G HN 1.557 nan 8.290 nan 0.000 0.533 169 A N 0.213 122.387 122.820 -1.076 0.000 2.275 169 A HA 0.601 4.898 4.320 -0.038 0.000 0.212 169 A C 2.530 179.731 177.584 -0.638 0.000 1.201 169 A CA 1.586 52.761 52.037 -1.436 0.000 0.843 169 A CB -0.605 17.257 19.000 -1.897 0.000 0.873 169 A HN 2.523 nan 8.150 nan 0.000 0.492 170 G N 0.330 108.886 108.800 -0.407 0.000 2.611 170 G HA2 -0.345 3.592 3.960 -0.038 0.000 0.301 170 G HA3 -0.345 3.592 3.960 -0.038 0.000 0.301 170 G C 0.224 174.993 174.900 -0.217 0.000 1.233 170 G CA 0.518 45.476 45.100 -0.237 0.000 0.993 170 G HN 0.315 nan 8.290 nan 0.000 0.553 171 D N 1.882 122.189 120.400 -0.155 0.000 2.342 171 D HA 0.498 5.115 4.640 -0.038 0.000 0.221 171 D C 1.066 177.293 176.300 -0.120 0.000 1.101 171 D CA 0.989 54.918 54.000 -0.119 0.000 0.837 171 D CB 0.290 41.048 40.800 -0.071 0.000 0.938 171 D HN 0.937 nan 8.370 nan 0.000 0.508 172 A N 0.145 122.859 122.820 -0.177 0.000 3.258 172 A HA 0.340 4.637 4.320 -0.038 0.000 0.318 172 A C 1.225 178.665 177.584 -0.241 0.000 0.990 172 A CA -0.429 51.522 52.037 -0.144 0.000 0.885 172 A CB 0.389 19.336 19.000 -0.087 0.000 1.090 172 A HN -0.096 nan 8.150 nan 0.000 0.479 173 S N 0.102 115.631 115.700 -0.285 0.000 2.428 173 S HA 0.211 4.658 4.470 -0.038 0.000 0.230 173 S C 0.115 174.229 174.600 -0.809 0.000 1.014 173 S CA 1.242 59.165 58.200 -0.462 0.000 0.957 173 S CB -0.200 62.824 63.200 -0.292 0.000 0.784 173 S HN 0.639 nan 8.310 nan 0.000 0.499 174 F N -0.827 119.072 119.950 -0.085 0.000 2.754 174 F HA 0.513 5.016 4.527 -0.040 0.000 0.320 174 F C 0.198 175.948 175.800 -0.083 0.000 1.156 174 F CA -1.195 56.742 58.000 -0.106 0.000 0.950 174 F CB 1.105 39.954 39.000 -0.252 0.000 1.388 174 F HN -0.199 nan 8.300 nan 0.000 0.485 175 D N -0.819 119.681 120.400 0.166 0.000 3.093 175 D HA 0.469 5.087 4.640 -0.038 0.000 0.200 175 D C -0.159 176.286 176.300 0.243 0.000 1.344 175 D CA -0.036 54.049 54.000 0.141 0.000 1.133 175 D CB 0.612 41.474 40.800 0.103 0.000 1.188 175 D HN 0.734 nan 8.370 nan 0.000 0.583 176 G N -1.523 107.403 108.800 0.210 0.000 2.527 176 G HA2 0.428 4.366 3.960 -0.038 0.000 0.248 176 G HA3 0.428 4.366 3.960 -0.038 0.000 0.248 176 G C 0.570 175.592 174.900 0.203 0.000 1.231 176 G CA 0.160 45.386 45.100 0.210 0.000 0.838 176 G HN 0.387 nan 8.290 nan 0.000 0.570 177 G N 0.117 108.899 108.800 -0.029 0.000 2.615 177 G HA2 0.212 4.149 3.960 -0.038 0.000 0.213 177 G HA3 0.212 4.149 3.960 -0.038 0.000 0.213 177 G C 0.409 175.204 174.900 -0.175 0.000 1.215 177 G CA -0.052 44.791 45.100 -0.428 0.000 0.843 177 G HN 0.562 nan 8.290 nan 0.000 0.571 178 I N 1.890 122.407 120.570 -0.088 0.000 2.495 178 I HA 0.349 4.497 4.170 -0.038 0.000 0.277 178 I C -1.689 174.472 176.117 0.074 0.000 1.045 178 I CA -0.625 60.680 61.300 0.009 0.000 1.135 178 I CB 1.943 39.972 38.000 0.049 0.000 1.241 178 I HN -0.025 nan 8.210 nan 0.000 0.469 179 D N 7.820 128.262 120.400 0.071 0.000 2.342 179 D HA 0.722 5.339 4.640 -0.038 0.000 0.243 179 D C -0.385 175.976 176.300 0.102 0.000 1.019 179 D CA -0.266 53.792 54.000 0.097 0.000 0.864 179 D CB 2.184 43.036 40.800 0.087 0.000 1.315 179 D HN 0.433 nan 8.370 nan 0.000 0.468 180 M N -0.561 119.116 119.600 0.129 0.000 2.531 180 M HA 0.661 5.119 4.480 -0.038 0.000 0.286 180 M C -1.583 174.807 176.300 0.151 0.000 1.232 180 M CA -0.864 54.509 55.300 0.122 0.000 0.877 180 M CB 3.311 35.981 32.600 0.116 0.000 1.726 180 M HN 0.264 nan 8.290 nan 0.000 0.463 181 K N 0.153 120.639 120.400 0.142 0.000 2.579 181 K HA 0.514 4.812 4.320 -0.038 0.000 0.284 181 K C -1.238 175.457 176.600 0.158 0.000 0.990 181 K CA -1.051 55.351 56.287 0.192 0.000 0.880 181 K CB 1.592 34.234 32.500 0.238 0.000 1.488 181 K HN 0.815 nan 8.250 nan 0.000 0.425 182 K N 0.087 120.605 120.400 0.196 0.000 3.096 182 K HA -0.222 4.076 4.320 -0.038 0.000 0.266 182 K C 0.455 177.117 176.600 0.102 0.000 1.043 182 K CA 0.801 57.170 56.287 0.138 0.000 0.758 182 K CB -2.028 30.534 32.500 0.104 0.000 1.260 182 K HN 1.254 nan 8.250 nan 0.000 0.481 183 G N -1.079 107.786 108.800 0.109 0.000 2.141 183 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.242 183 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.242 183 G C 0.232 175.258 174.900 0.210 0.000 0.982 183 G CA -0.108 45.064 45.100 0.121 0.000 0.662 183 G HN 0.284 nan 8.290 nan 0.000 0.527 184 V N 1.799 121.814 119.914 0.169 0.000 2.644 184 V HA 0.440 4.537 4.120 -0.038 0.000 0.305 184 V C 0.748 176.961 176.094 0.199 0.000 1.053 184 V CA 1.157 63.546 62.300 0.150 0.000 1.186 184 V CB 0.078 31.954 31.823 0.089 0.000 0.895 184 V HN 0.851 nan 8.190 nan 0.000 0.490 185 H N 1.026 120.160 119.070 0.106 0.000 2.961 185 H HA 0.683 5.215 4.556 -0.040 0.000 0.371 185 H C -0.502 174.929 175.328 0.172 0.000 1.190 185 H CA -1.200 54.896 56.048 0.080 0.000 1.138 185 H CB 0.771 30.609 29.762 0.126 0.000 1.816 185 H HN 0.667 nan 8.280 nan 0.000 0.551 186 H N -0.751 118.369 119.070 0.083 0.000 2.969 186 H HA -0.000 4.532 4.556 -0.039 0.000 0.347 186 H C -1.412 173.971 175.328 0.092 0.000 1.235 186 H CA 0.712 56.828 56.048 0.115 0.000 1.179 186 H CB -1.501 28.352 29.762 0.151 0.000 1.578 186 H HN 0.558 nan 8.280 nan 0.000 0.431 187 V N 1.168 121.167 119.914 0.141 0.000 2.656 187 V HA 0.512 4.609 4.120 -0.038 0.000 0.307 187 V C 0.552 176.707 176.094 0.102 0.000 1.051 187 V CA -0.570 61.793 62.300 0.106 0.000 0.893 187 V CB 2.462 34.309 31.823 0.039 0.000 0.999 187 V HN 0.448 nan 8.190 nan 0.000 0.426 188 T N 3.605 118.239 114.554 0.133 0.000 2.770 188 T HA 0.514 4.842 4.350 -0.038 0.000 0.283 188 T C -0.440 174.361 174.700 0.168 0.000 0.988 188 T CA -0.295 61.894 62.100 0.149 0.000 0.957 188 T CB 1.381 70.353 68.868 0.174 0.000 0.930 188 T HN 0.365 nan 8.240 nan 0.000 0.443 189 V N 4.664 124.564 119.914 -0.024 0.000 2.293 189 V HA 0.576 4.674 4.120 -0.038 0.000 0.275 189 V C 0.050 176.082 176.094 -0.104 0.000 1.021 189 V CA -0.645 61.626 62.300 -0.049 0.000 0.815 189 V CB 0.647 32.395 31.823 -0.126 0.000 1.025 189 V HN 1.034 nan 8.190 nan 0.000 0.448 190 S N 2.885 118.510 115.700 -0.124 0.000 2.549 190 S HA 0.703 5.150 4.470 -0.038 0.000 0.280 190 S C -0.478 173.960 174.600 -0.271 0.000 1.109 190 S CA -0.718 57.252 58.200 -0.383 0.000 0.905 190 S CB 1.131 64.074 63.200 -0.428 0.000 1.081 190 S HN 0.679 nan 8.310 nan 0.000 0.477 191 Y N -0.709 119.311 120.300 -0.467 0.000 3.721 191 Y HA -0.222 4.305 4.550 -0.038 0.000 0.218 191 Y C 0.129 175.760 175.900 -0.448 0.000 1.188 191 Y CA 0.496 58.263 58.100 -0.556 0.000 1.607 191 Y CB -2.278 35.514 38.460 -1.114 0.000 1.496 191 Y HN 0.702 nan 8.280 nan 0.000 0.626 192 N N 0.131 118.693 118.700 -0.230 0.000 2.508 192 N HA 0.295 5.013 4.740 -0.038 0.000 0.285 192 N C -0.875 174.593 175.510 -0.071 0.000 1.144 192 N CA -0.455 52.523 53.050 -0.119 0.000 0.978 192 N CB 0.744 39.175 38.487 -0.093 0.000 1.180 192 N HN 0.161 nan 8.380 nan 0.000 0.484 193 Y N 1.421 121.653 120.300 -0.112 0.000 2.338 193 Y HA 0.427 4.955 4.550 -0.037 0.000 0.328 193 Y C -1.282 174.636 175.900 0.031 0.000 0.965 193 Y CA -1.231 56.836 58.100 -0.054 0.000 1.208 193 Y CB 0.452 38.931 38.460 0.031 0.000 1.132 193 Y HN 0.130 nan 8.280 nan 0.000 0.469 194 V N 8.993 129.006 119.914 0.165 0.000 2.409 194 V HA 0.452 4.549 4.120 -0.038 0.000 0.291 194 V C -1.001 175.159 176.094 0.109 0.000 1.020 194 V CA -0.809 61.494 62.300 0.005 0.000 0.848 194 V CB 0.669 32.503 31.823 0.018 0.000 0.990 194 V HN 0.636 nan 8.190 nan 0.000 0.430 195 Y N 2.384 122.619 120.300 -0.109 0.000 2.615 195 Y HA 0.661 5.191 4.550 -0.034 0.000 0.341 195 Y C 0.117 176.053 175.900 0.059 0.000 1.089 195 Y CA -1.638 56.435 58.100 -0.044 0.000 1.049 195 Y CB 1.215 39.550 38.460 -0.210 0.000 1.296 195 Y HN 0.454 nan 8.280 nan 0.000 0.470 196 N N 0.249 119.065 118.700 0.193 0.000 2.725 196 N HA -0.284 4.434 4.740 -0.038 0.000 0.251 196 N C -1.892 173.594 175.510 -0.040 0.000 1.031 196 N CA 1.184 54.276 53.050 0.070 0.000 0.720 196 N CB -1.598 36.928 38.487 0.066 0.000 0.930 196 N HN 0.829 nan 8.380 nan 0.000 0.543 197 Y N -0.273 119.982 120.300 -0.075 0.000 2.421 197 Y HA 0.259 4.783 4.550 -0.044 0.000 0.339 197 Y C 1.340 177.215 175.900 -0.041 0.000 0.996 197 Y CA -0.687 57.354 58.100 -0.098 0.000 1.046 197 Y CB 1.356 39.753 38.460 -0.105 0.000 1.226 197 Y HN 0.022 nan 8.280 nan 0.000 0.445 198 Q N 2.522 122.294 119.800 -0.046 0.000 2.033 198 Q HA 0.038 4.355 4.340 -0.038 0.000 0.196 198 Q C -0.363 175.705 176.000 0.113 0.000 0.970 198 Q CA 1.028 56.846 55.803 0.025 0.000 0.828 198 Q CB 0.261 28.985 28.738 -0.023 0.000 0.895 198 Q HN 0.424 nan 8.270 nan 0.000 0.440 199 K N 0.704 121.228 120.400 0.208 0.000 2.473 199 K HA 0.225 4.522 4.320 -0.038 0.000 0.246 199 K C 0.222 176.960 176.600 0.230 0.000 1.011 199 K CA -0.261 56.133 56.287 0.178 0.000 0.984 199 K CB 1.867 34.447 32.500 0.134 0.000 1.250 199 K HN -0.090 nan 8.250 nan 0.000 0.454 200 V N 1.234 121.195 119.914 0.077 0.000 2.244 200 V HA -0.075 4.022 4.120 -0.038 0.000 0.244 200 V C 0.615 176.646 176.094 -0.106 0.000 1.042 200 V CA 1.448 63.696 62.300 -0.086 0.000 1.006 200 V CB -0.044 31.667 31.823 -0.186 0.000 0.641 200 V HN 0.779 nan 8.190 nan 0.000 0.446 201 A N -0.015 122.761 122.820 -0.072 0.000 2.497 201 A HA 0.648 4.946 4.320 -0.038 0.000 0.280 201 A C -1.346 176.254 177.584 0.028 0.000 1.065 201 A CA -0.345 51.686 52.037 -0.009 0.000 0.781 201 A CB 1.144 20.135 19.000 -0.014 0.000 1.289 201 A HN 0.211 nan 8.150 nan 0.000 0.415 202 L N 2.126 123.398 121.223 0.082 0.000 2.325 202 L HA 0.658 4.976 4.340 -0.038 0.000 0.279 202 L C -0.269 176.695 176.870 0.156 0.000 1.054 202 L CA -0.059 54.846 54.840 0.107 0.000 0.804 202 L CB 1.209 43.339 42.059 0.118 0.000 1.200 202 L HN 0.667 nan 8.230 nan 0.000 0.436 203 N N 3.685 122.486 118.700 0.168 0.000 2.675 203 N HA 0.520 5.237 4.740 -0.038 0.000 0.254 203 N C -0.919 174.717 175.510 0.209 0.000 1.224 203 N CA 0.356 53.532 53.050 0.209 0.000 0.777 203 N CB 1.191 39.836 38.487 0.264 0.000 1.256 203 N HN 0.924 nan 8.380 nan 0.000 0.531 204 G N 2.926 111.862 108.800 0.227 0.000 3.434 204 G HA2 -0.238 3.699 3.960 -0.038 0.000 0.686 204 G HA3 -0.238 3.699 3.960 -0.038 0.000 0.686 204 G C 0.014 175.048 174.900 0.222 0.000 1.099 204 G CA -0.165 45.089 45.100 0.257 0.000 0.931 204 G HN 0.584 nan 8.290 nan 0.000 0.520 205 Y N 1.170 121.550 120.300 0.134 0.000 2.517 205 Y HA 0.577 5.143 4.550 0.027 0.000 0.281 205 Y C 1.095 177.053 175.900 0.097 0.000 1.125 205 Y CA 0.714 58.873 58.100 0.099 0.000 1.283 205 Y CB 0.224 38.731 38.460 0.078 0.000 1.042 205 Y HN 1.527 nan 8.280 nan 0.000 0.547 206 S N -1.533 113.849 115.700 -0.529 0.000 2.636 206 S HA 0.218 4.665 4.470 -0.038 0.000 0.266 206 S C -0.618 173.889 174.600 -0.155 0.000 1.147 206 S CA -0.537 57.435 58.200 -0.379 0.000 0.815 206 S CB 0.742 63.607 63.200 -0.559 0.000 1.119 206 S HN 0.056 nan 8.310 nan 0.000 0.470 207 D N 1.447 121.806 120.400 -0.069 0.000 2.371 207 D HA 0.058 4.675 4.640 -0.038 0.000 0.221 207 D C 1.574 177.978 176.300 0.173 0.000 0.986 207 D CA 1.479 55.502 54.000 0.039 0.000 0.899 207 D CB -0.092 40.695 40.800 -0.022 0.000 0.902 207 D HN 0.610 nan 8.370 nan 0.000 0.530 208 S N -0.589 115.129 115.700 0.031 0.000 2.557 208 S HA -0.008 4.440 4.470 -0.038 0.000 0.223 208 S C 0.641 175.198 174.600 -0.072 0.000 0.969 208 S CA -0.546 57.665 58.200 0.019 0.000 0.927 208 S CB 0.304 63.500 63.200 -0.007 0.000 0.806 208 S HN -0.154 nan 8.310 nan 0.000 0.489 209 D N 3.257 123.589 120.400 -0.114 0.000 2.801 209 D HA 0.114 4.732 4.640 -0.038 0.000 0.232 209 D C 1.470 177.456 176.300 -0.524 0.000 1.128 209 D CA 0.330 54.230 54.000 -0.167 0.000 1.003 209 D CB 0.150 40.882 40.800 -0.114 0.000 1.110 209 D HN 0.471 nan 8.370 nan 0.000 0.477 210 T N -1.642 112.564 114.554 -0.579 0.000 3.035 210 T HA -0.086 4.242 4.350 -0.038 0.000 0.268 210 T C 1.707 176.081 174.700 -0.543 0.000 1.109 210 T CA 0.541 62.109 62.100 -0.886 0.000 1.119 210 T CB -0.029 68.584 68.868 -0.425 0.000 0.900 210 T HN 0.172 nan 8.240 nan 0.000 0.503 211 K N 1.297 121.529 120.400 -0.280 0.000 2.211 211 K HA -0.040 4.258 4.320 -0.038 0.000 0.204 211 K C 2.260 178.788 176.600 -0.119 0.000 1.047 211 K CA 1.008 57.212 56.287 -0.138 0.000 0.935 211 K CB -0.292 32.186 32.500 -0.037 0.000 0.728 211 K HN 0.439 nan 8.250 nan 0.000 0.452 212 N N 1.018 119.620 118.700 -0.164 0.000 2.585 212 N HA -0.107 4.610 4.740 -0.038 0.000 0.188 212 N C 1.369 176.900 175.510 0.034 0.000 1.102 212 N CA 0.829 53.872 53.050 -0.011 0.000 0.920 212 N CB 0.123 38.687 38.487 0.128 0.000 0.963 212 N HN 0.194 nan 8.380 nan 0.000 0.447 213 S N -0.196 115.453 115.700 -0.085 0.000 2.442 213 S HA -0.060 4.387 4.470 -0.038 0.000 0.236 213 S C 1.915 176.526 174.600 0.019 0.000 1.007 213 S CA 0.819 59.042 58.200 0.038 0.000 0.965 213 S CB -0.108 63.087 63.200 -0.008 0.000 0.773 213 S HN 0.315 nan 8.310 nan 0.000 0.504 214 A N 1.338 124.149 122.820 -0.014 0.000 2.167 214 A HA 0.627 4.925 4.320 -0.038 0.000 0.214 214 A C 1.289 178.868 177.584 -0.008 0.000 1.151 214 A CA 0.448 52.462 52.037 -0.039 0.000 0.735 214 A CB -0.969 17.982 19.000 -0.081 0.000 0.802 214 A HN 0.855 nan 8.150 nan 0.000 0.467 215 A N 0.940 123.787 122.820 0.045 0.000 2.520 215 A HA 0.465 4.763 4.320 -0.038 0.000 0.245 215 A C 0.214 177.753 177.584 -0.074 0.000 1.072 215 A CA 0.053 52.122 52.037 0.053 0.000 0.761 215 A CB 0.056 19.128 19.000 0.119 0.000 1.004 215 A HN 0.325 nan 8.150 nan 0.000 0.499 216 R N 2.493 122.850 120.500 -0.238 0.000 2.507 216 R HA 0.446 4.763 4.340 -0.038 0.000 0.298 216 R C -1.397 174.638 176.300 -0.442 0.000 1.087 216 R CA -0.222 55.466 56.100 -0.687 0.000 0.917 216 R CB 1.365 30.801 30.300 -1.440 0.000 1.173 216 R HN 0.712 nan 8.270 nan 0.000 0.472 217 T N 1.003 115.560 114.554 0.005 0.000 2.881 217 T HA 0.397 4.724 4.350 -0.038 0.000 0.290 217 T C -0.230 174.695 174.700 0.374 0.000 1.000 217 T CA -0.531 61.659 62.100 0.151 0.000 0.978 217 T CB 2.223 71.092 68.868 0.002 0.000 0.997 217 T HN 0.221 nan 8.240 nan 0.000 0.443 218 T N 3.226 117.932 114.554 0.252 0.000 2.758 218 T HA 0.465 4.792 4.350 -0.038 0.000 0.285 218 T C -1.044 173.666 174.700 0.017 0.000 0.981 218 T CA -0.455 61.785 62.100 0.233 0.000 0.965 218 T CB 0.140 69.115 68.868 0.178 0.000 0.927 218 T HN 0.436 nan 8.240 nan 0.000 0.448 219 Y N 3.650 124.029 120.300 0.132 0.000 2.342 219 Y HA 0.492 5.018 4.550 -0.041 0.000 0.338 219 Y C 0.625 176.427 175.900 -0.164 0.000 0.965 219 Y CA -0.959 57.162 58.100 0.034 0.000 1.159 219 Y CB 0.685 39.220 38.460 0.126 0.000 1.157 219 Y HN 0.823 nan 8.280 nan 0.000 0.486 220 H N -1.739 117.146 119.070 -0.309 0.000 2.996 220 H HA 0.490 5.023 4.556 -0.038 0.000 0.368 220 H C -0.670 174.298 175.328 -0.599 0.000 1.185 220 H CA -1.583 54.025 56.048 -0.733 0.000 1.160 220 H CB 0.922 29.799 29.762 -1.476 0.000 1.820 220 H HN 0.677 nan 8.280 nan 0.000 0.547 221 H N -0.760 117.920 119.070 -0.649 0.000 2.899 221 H HA -0.211 4.322 4.556 -0.038 0.000 0.282 221 H C -0.769 174.112 175.328 -0.744 0.000 1.198 221 H CA 1.003 56.587 56.048 -0.772 0.000 1.140 221 H CB -1.755 27.180 29.762 -1.379 0.000 1.317 221 H HN 0.817 nan 8.280 nan 0.000 0.375 222 N N 0.673 118.996 118.700 -0.628 0.000 2.515 222 N HA 0.317 5.035 4.740 -0.038 0.000 0.279 222 N C 0.177 175.133 175.510 -0.923 0.000 1.164 222 N CA -0.689 51.892 53.050 -0.783 0.000 0.982 222 N CB 1.003 38.892 38.487 -0.996 0.000 1.170 222 N HN 0.225 nan 8.380 nan 0.000 0.474 223 R N 1.910 121.943 120.500 -0.777 0.000 2.310 223 R HA 0.340 4.657 4.340 -0.038 0.000 0.324 223 R C -1.570 174.448 176.300 -0.470 0.000 0.955 223 R CA -0.453 55.333 56.100 -0.523 0.000 0.830 223 R CB 0.290 30.390 30.300 -0.332 0.000 1.154 223 R HN 0.429 nan 8.270 nan 0.000 0.458 224 F N 2.867 122.681 119.950 -0.227 0.000 2.382 224 F HA 0.384 4.889 4.527 -0.038 0.000 0.361 224 F C -0.114 175.619 175.800 -0.112 0.000 1.109 224 F CA -0.777 57.119 58.000 -0.173 0.000 1.031 224 F CB 1.771 40.556 39.000 -0.358 0.000 1.234 224 F HN 0.484 nan 8.300 nan 0.000 0.445 225 E N 2.806 123.138 120.200 0.220 0.000 2.290 225 E HA 0.349 4.676 4.350 -0.038 0.000 0.274 225 E C -0.724 175.988 176.600 0.187 0.000 0.889 225 E CA -0.583 55.910 56.400 0.155 0.000 0.760 225 E CB 0.855 30.664 29.700 0.182 0.000 1.206 225 E HN 0.524 nan 8.360 nan 0.000 0.419 226 N N 1.406 120.180 118.700 0.124 0.000 2.696 226 N HA -0.157 4.560 4.740 -0.038 0.000 0.256 226 N C -0.784 174.800 175.510 0.123 0.000 1.031 226 N CA 1.364 54.482 53.050 0.114 0.000 0.730 226 N CB -1.407 37.150 38.487 0.118 0.000 0.894 226 N HN 0.365 nan 8.380 nan 0.000 0.544 227 V N -3.543 116.438 119.914 0.111 0.000 3.001 227 V HA 0.504 4.601 4.120 -0.038 0.000 0.314 227 V C 1.048 177.180 176.094 0.064 0.000 1.099 227 V CA -0.753 61.610 62.300 0.106 0.000 0.989 227 V CB 2.450 34.347 31.823 0.122 0.000 1.040 227 V HN 0.104 nan 8.190 nan 0.000 0.434 228 E N 1.516 121.746 120.200 0.051 0.000 2.110 228 E HA 0.238 4.566 4.350 -0.038 0.000 0.193 228 E C 0.648 177.251 176.600 0.006 0.000 0.950 228 E CA 1.215 57.629 56.400 0.022 0.000 0.840 228 E CB 0.584 30.292 29.700 0.014 0.000 0.809 228 E HN 0.965 nan 8.360 nan 0.000 0.465 229 S N -1.013 114.691 115.700 0.006 0.000 2.672 229 S HA 0.444 4.891 4.470 -0.038 0.000 0.271 229 S C -1.070 173.510 174.600 -0.033 0.000 1.171 229 S CA -0.983 57.206 58.200 -0.018 0.000 0.817 229 S CB 1.688 64.878 63.200 -0.016 0.000 1.150 229 S HN 0.201 nan 8.310 nan 0.000 0.478 230 R N -0.470 119.999 120.500 -0.050 0.000 3.125 230 R HA -0.075 4.242 4.340 -0.038 0.000 0.258 230 R C -0.842 175.361 176.300 -0.162 0.000 0.968 230 R CA 0.691 56.750 56.100 -0.068 0.000 0.656 230 R CB -2.530 27.756 30.300 -0.024 0.000 1.251 230 R HN 0.773 nan 8.270 nan 0.000 0.428 231 V N -0.194 119.602 119.914 -0.197 0.000 2.666 231 V HA 0.230 4.328 4.120 -0.038 0.000 0.306 231 V C -1.548 174.365 176.094 -0.302 0.000 1.156 231 V CA -1.020 61.046 62.300 -0.390 0.000 1.274 231 V CB 0.696 32.325 31.823 -0.323 0.000 1.536 231 V HN 0.228 nan 8.190 nan 0.000 0.640 232 P HA 0.351 nan 4.420 nan 0.000 0.283 232 P C -0.482 176.746 177.300 -0.120 0.000 1.271 232 P CA -0.721 62.201 63.100 -0.296 0.000 0.841 232 P CB 2.431 33.850 31.700 -0.469 0.000 1.122 233 L N 1.467 122.657 121.223 -0.055 0.000 2.295 233 L HA 0.227 4.544 4.340 -0.038 0.000 0.288 233 L C 0.318 177.213 176.870 0.041 0.000 1.079 233 L CA -0.231 54.607 54.840 -0.003 0.000 0.830 233 L CB -0.135 41.931 42.059 0.012 0.000 1.200 233 L HN 0.397 nan 8.230 nan 0.000 0.438 234 Q N 5.972 125.803 119.800 0.052 0.000 2.314 234 Q HA 0.410 4.727 4.340 -0.038 0.000 0.259 234 Q C -1.126 174.906 176.000 0.053 0.000 0.951 234 Q CA -0.712 55.150 55.803 0.099 0.000 0.909 234 Q CB 1.133 29.957 28.738 0.143 0.000 1.236 234 Q HN 0.631 nan 8.270 nan 0.000 0.444 235 R N 3.554 124.098 120.500 0.074 0.000 2.437 235 R HA 0.476 4.794 4.340 -0.038 0.000 0.310 235 R C -0.953 175.428 176.300 0.136 0.000 0.955 235 R CA -0.421 55.647 56.100 -0.052 0.000 0.851 235 R CB 0.972 31.254 30.300 -0.030 0.000 1.161 235 R HN 0.642 nan 8.270 nan 0.000 0.446 236 F N 0.559 120.542 119.950 0.054 0.000 2.183 236 F HA -0.226 4.276 4.527 -0.041 0.000 0.318 236 F C 1.165 177.011 175.800 0.077 0.000 0.454 236 F CA 1.506 59.540 58.000 0.055 0.000 0.912 236 F CB -1.257 37.766 39.000 0.040 0.000 4.135 236 F HN 0.902 nan 8.300 nan 0.000 0.137 237 G N -0.498 108.471 108.800 0.282 0.000 2.750 237 G HA2 -0.011 3.926 3.960 -0.038 0.000 0.228 237 G HA3 -0.011 3.926 3.960 -0.038 0.000 0.228 237 G C -1.462 173.532 174.900 0.156 0.000 1.367 237 G CA -0.489 44.713 45.100 0.171 0.000 0.871 237 G HN 1.175 nan 8.290 nan 0.000 0.560 238 L N 0.540 121.850 121.223 0.145 0.000 2.365 238 L HA 0.748 5.066 4.340 -0.038 0.000 0.273 238 L C 0.508 177.616 176.870 0.397 0.000 1.000 238 L CA -0.303 54.692 54.840 0.259 0.000 0.819 238 L CB 2.278 44.453 42.059 0.193 0.000 1.284 238 L HN 1.187 nan 8.230 nan 0.000 0.418 239 S N -0.025 116.019 115.700 0.573 0.000 2.595 239 S HA 0.501 4.948 4.470 -0.038 0.000 0.281 239 S C -1.263 173.715 174.600 0.630 0.000 1.117 239 S CA -0.748 57.809 58.200 0.595 0.000 0.873 239 S CB 2.010 65.535 63.200 0.542 0.000 1.108 239 S HN 0.762 nan 8.310 nan 0.000 0.477 240 H N 1.220 120.555 119.070 0.442 0.000 2.800 240 H HA 0.566 5.099 4.556 -0.038 0.000 0.322 240 H C -1.428 174.133 175.328 0.389 0.000 0.979 240 H CA -0.928 55.280 56.048 0.268 0.000 1.277 240 H CB 0.640 30.461 29.762 0.098 0.000 1.484 240 H HN 0.609 nan 8.280 nan 0.000 0.512 241 I N 7.578 128.377 120.570 0.382 0.000 2.390 241 I HA 0.173 4.321 4.170 -0.038 0.000 0.283 241 I C -1.228 175.035 176.117 0.244 0.000 1.016 241 I CA -0.773 60.711 61.300 0.307 0.000 1.151 241 I CB 0.504 38.714 38.000 0.349 0.000 1.293 241 I HN 0.477 nan 8.210 nan 0.000 0.458 242 Y N 4.598 124.871 120.300 -0.045 0.000 2.562 242 Y HA 0.496 5.023 4.550 -0.037 0.000 0.345 242 Y C 0.247 176.074 175.900 -0.121 0.000 1.045 242 Y CA -1.507 56.543 58.100 -0.084 0.000 1.028 242 Y CB 1.013 39.313 38.460 -0.266 0.000 1.297 242 Y HN 0.468 nan 8.280 nan 0.000 0.463 243 N N 1.131 119.822 118.700 -0.015 0.000 2.708 243 N HA -0.244 4.473 4.740 -0.038 0.000 0.249 243 N C -1.341 173.928 175.510 -0.403 0.000 1.097 243 N CA 1.173 54.051 53.050 -0.286 0.000 0.710 243 N CB -1.215 36.846 38.487 -0.709 0.000 1.032 243 N HN 0.790 nan 8.380 nan 0.000 0.551 244 N N 0.220 118.794 118.700 -0.210 0.000 2.492 244 N HA 0.215 4.932 4.740 -0.038 0.000 0.289 244 N C -0.530 174.885 175.510 -0.158 0.000 1.133 244 N CA -0.264 52.608 53.050 -0.297 0.000 0.961 244 N CB 1.060 39.359 38.487 -0.313 0.000 1.186 244 N HN 0.140 nan 8.380 nan 0.000 0.493 245 Y N 1.603 121.643 120.300 -0.432 0.000 2.328 245 Y HA 0.453 4.981 4.550 -0.037 0.000 0.337 245 Y C -1.486 174.275 175.900 -0.231 0.000 0.966 245 Y CA -1.217 56.752 58.100 -0.219 0.000 1.136 245 Y CB 0.286 38.592 38.460 -0.256 0.000 1.170 245 Y HN 0.345 nan 8.280 nan 0.000 0.470 246 F N 5.911 125.636 119.950 -0.375 0.000 2.444 246 F HA 0.427 4.931 4.527 -0.039 0.000 0.342 246 F C -0.015 175.527 175.800 -0.430 0.000 1.121 246 F CA -0.657 57.193 58.000 -0.249 0.000 0.997 246 F CB 1.460 40.474 39.000 0.023 0.000 1.130 246 F HN 0.559 nan 8.300 nan 0.000 0.454 247 N N 2.598 121.153 118.700 -0.241 0.000 2.369 247 N HA 0.221 4.938 4.740 -0.038 0.000 0.287 247 N C -1.391 174.118 175.510 -0.002 0.000 1.067 247 N CA -0.587 52.377 53.050 -0.144 0.000 0.888 247 N CB 1.214 39.533 38.487 -0.280 0.000 1.616 247 N HN 0.850 nan 8.380 nan 0.000 0.482 248 N N 0.897 119.624 118.700 0.045 0.000 2.708 248 N HA -0.162 4.556 4.740 -0.038 0.000 0.255 248 N C -1.472 174.071 175.510 0.056 0.000 1.046 248 N CA 0.190 53.269 53.050 0.048 0.000 0.715 248 N CB -0.521 37.996 38.487 0.049 0.000 0.895 248 N HN 0.166 nan 8.380 nan 0.000 0.545 249 V N 0.965 120.915 119.914 0.059 0.000 2.328 249 V HA 0.250 4.347 4.120 -0.038 0.000 0.278 249 V C 1.496 177.594 176.094 0.008 0.000 1.021 249 V CA 0.121 62.456 62.300 0.058 0.000 0.838 249 V CB 1.287 33.177 31.823 0.111 0.000 0.999 249 V HN 0.541 nan 8.190 nan 0.000 0.447 250 T N -0.411 114.145 114.554 0.003 0.000 3.037 250 T HA -0.006 4.321 4.350 -0.038 0.000 0.251 250 T C 1.241 175.920 174.700 -0.034 0.000 1.079 250 T CA 0.883 62.974 62.100 -0.015 0.000 1.067 250 T CB 0.360 69.227 68.868 -0.002 0.000 0.948 250 T HN 0.545 nan 8.240 nan 0.000 0.496 251 T N 1.550 116.082 114.554 -0.036 0.000 3.138 251 T HA 0.366 4.693 4.350 -0.038 0.000 0.245 251 T C 0.408 175.068 174.700 -0.067 0.000 0.982 251 T CA 0.470 62.542 62.100 -0.046 0.000 1.134 251 T CB 0.410 69.258 68.868 -0.034 0.000 1.032 251 T HN 0.629 nan 8.240 nan 0.000 0.442 252 S N -0.495 115.167 115.700 -0.064 0.000 2.552 252 S HA 0.706 5.153 4.470 -0.038 0.000 0.272 252 S C 0.101 174.655 174.600 -0.076 0.000 1.150 252 S CA -0.434 57.713 58.200 -0.088 0.000 0.849 252 S CB 1.460 64.618 63.200 -0.070 0.000 1.113 252 S HN 0.327 nan 8.310 nan 0.000 0.458 253 G N 0.725 109.458 108.800 -0.111 0.000 3.223 253 G HA2 0.505 4.442 3.960 -0.038 0.000 0.198 253 G HA3 0.505 4.442 3.960 -0.038 0.000 0.198 253 G C -0.184 174.672 174.900 -0.074 0.000 1.980 253 G CA -0.892 44.165 45.100 -0.070 0.000 0.828 253 G HN 0.804 nan 8.290 nan 0.000 0.680 254 I N 2.050 122.559 120.570 -0.101 0.000 2.452 254 I HA 0.151 4.298 4.170 -0.038 0.000 0.287 254 I C -0.511 175.557 176.117 -0.082 0.000 1.079 254 I CA -0.135 61.124 61.300 -0.068 0.000 1.387 254 I CB 0.710 38.689 38.000 -0.036 0.000 1.404 254 I HN 0.135 nan 8.210 nan 0.000 0.522 255 N N 7.017 125.701 118.700 -0.026 0.000 2.573 255 N HA 0.324 5.042 4.740 -0.038 0.000 0.262 255 N C -1.255 174.290 175.510 0.058 0.000 1.029 255 N CA -0.385 52.671 53.050 0.010 0.000 0.882 255 N CB 1.377 39.858 38.487 -0.009 0.000 1.204 255 N HN 0.228 nan 8.380 nan 0.000 0.519 256 V N 3.950 123.948 119.914 0.139 0.000 2.370 256 V HA 0.616 4.713 4.120 -0.038 0.000 0.279 256 V C 0.377 176.487 176.094 0.026 0.000 1.029 256 V CA -0.573 61.810 62.300 0.138 0.000 0.870 256 V CB 0.948 32.939 31.823 0.280 0.000 0.984 256 V HN 0.495 nan 8.190 nan 0.000 0.451 257 R N 3.293 123.754 120.500 -0.065 0.000 2.855 257 R HA 0.698 5.015 4.340 -0.038 0.000 0.266 257 R C -0.394 175.723 176.300 -0.306 0.000 1.034 257 R CA -1.122 54.874 56.100 -0.173 0.000 0.944 257 R CB 1.099 31.312 30.300 -0.146 0.000 1.219 257 R HN 0.451 nan 8.270 nan 0.000 0.474 258 M N 0.633 120.002 119.600 -0.384 0.000 2.360 258 M HA -0.196 4.261 4.480 -0.038 0.000 0.202 258 M C 0.607 176.661 176.300 -0.409 0.000 0.390 258 M CA 1.513 56.466 55.300 -0.579 0.000 0.470 258 M CB -2.518 29.287 32.600 -1.325 0.000 1.637 258 M HN 1.198 nan 8.290 nan 0.000 0.885 259 G N -1.377 107.311 108.800 -0.187 0.000 2.162 259 G HA2 -0.167 3.770 3.960 -0.038 0.000 0.260 259 G HA3 -0.167 3.770 3.960 -0.038 0.000 0.260 259 G C 0.572 175.542 174.900 0.117 0.000 0.976 259 G CA 0.691 45.830 45.100 0.065 0.000 0.655 259 G HN 1.367 nan 8.290 nan 0.000 0.533 260 G N -0.531 108.280 108.800 0.019 0.000 2.554 260 G HA2 0.504 4.441 3.960 -0.038 0.000 0.238 260 G HA3 0.504 4.441 3.960 -0.038 0.000 0.238 260 G C -0.068 174.940 174.900 0.181 0.000 1.259 260 G CA -0.061 45.103 45.100 0.108 0.000 0.843 260 G HN 0.794 nan 8.290 nan 0.000 0.582 261 I N 0.747 121.442 120.570 0.208 0.000 2.466 261 I HA 0.515 4.662 4.170 -0.038 0.000 0.289 261 I C 0.115 176.463 176.117 0.384 0.000 1.026 261 I CA -0.807 60.651 61.300 0.262 0.000 1.078 261 I CB 2.285 40.367 38.000 0.138 0.000 1.249 261 I HN 0.570 nan 8.210 nan 0.000 0.429 262 A N 5.873 128.959 122.820 0.443 0.000 2.318 262 A HA 0.489 4.786 4.320 -0.038 0.000 0.317 262 A C -0.503 177.386 177.584 0.509 0.000 1.159 262 A CA -0.684 51.646 52.037 0.488 0.000 0.799 262 A CB 1.035 20.283 19.000 0.413 0.000 1.194 262 A HN 0.712 nan 8.150 nan 0.000 0.479 263 K N 3.661 124.345 120.400 0.474 0.000 2.273 263 K HA 0.422 4.720 4.320 -0.038 0.000 0.287 263 K C -1.113 175.728 176.600 0.400 0.000 1.089 263 K CA -0.074 56.410 56.287 0.329 0.000 0.909 263 K CB 0.028 32.476 32.500 -0.088 0.000 1.123 263 K HN 0.676 nan 8.250 nan 0.000 0.473 264 I N 4.424 125.226 120.570 0.387 0.000 2.307 264 I HA 0.178 4.325 4.170 -0.038 0.000 0.287 264 I C -0.203 176.139 176.117 0.374 0.000 1.054 264 I CA -0.325 61.209 61.300 0.390 0.000 1.218 264 I CB 1.073 39.294 38.000 0.368 0.000 1.398 264 I HN 0.598 nan 8.210 nan 0.000 0.475 265 E N 4.540 124.964 120.200 0.372 0.000 2.224 265 E HA 0.335 4.663 4.350 -0.038 0.000 0.265 265 E C -0.196 176.587 176.600 0.306 0.000 0.878 265 E CA -0.529 56.070 56.400 0.332 0.000 0.759 265 E CB 1.428 31.343 29.700 0.358 0.000 1.164 265 E HN 0.538 nan 8.360 nan 0.000 0.414 266 S N 2.184 118.036 115.700 0.253 0.000 3.549 266 S HA -0.242 4.205 4.470 -0.038 0.000 0.366 266 S C -0.391 174.324 174.600 0.192 0.000 1.012 266 S CA 1.137 59.466 58.200 0.215 0.000 1.141 266 S CB -1.640 61.683 63.200 0.205 0.000 0.910 266 S HN 0.686 nan 8.310 nan 0.000 0.471 267 N N -0.180 118.631 118.700 0.184 0.000 2.434 267 N HA 0.578 5.296 4.740 -0.038 0.000 0.266 267 N C -0.437 175.114 175.510 0.068 0.000 1.223 267 N CA -0.482 52.609 53.050 0.068 0.000 0.972 267 N CB 0.453 38.880 38.487 -0.099 0.000 1.207 267 N HN 0.372 nan 8.380 nan 0.000 0.525 268 Y N 0.817 121.075 120.300 -0.070 0.000 2.345 268 Y HA 0.433 4.960 4.550 -0.038 0.000 0.331 268 Y C -1.479 174.468 175.900 0.078 0.000 0.959 268 Y CA -0.805 57.361 58.100 0.110 0.000 1.204 268 Y CB 0.338 38.882 38.460 0.141 0.000 1.135 268 Y HN 0.387 nan 8.280 nan 0.000 0.477 269 F N 4.948 125.047 119.950 0.249 0.000 2.427 269 F HA 0.445 4.948 4.527 -0.039 0.000 0.346 269 F C -0.330 175.560 175.800 0.151 0.000 1.120 269 F CA -0.546 57.559 58.000 0.175 0.000 1.033 269 F CB 1.483 40.469 39.000 -0.024 0.000 1.126 269 F HN 0.488 nan 8.300 nan 0.000 0.462 270 E N 0.595 121.027 120.200 0.388 0.000 2.392 270 E HA 0.387 4.715 4.350 -0.038 0.000 0.279 270 E C -1.169 175.539 176.600 0.180 0.000 0.964 270 E CA -1.346 55.219 56.400 0.274 0.000 0.777 270 E CB 1.262 31.190 29.700 0.380 0.000 1.249 270 E HN 0.638 nan 8.360 nan 0.000 0.449 271 N N 0.319 119.086 118.700 0.112 0.000 2.688 271 N HA -0.227 4.490 4.740 -0.038 0.000 0.258 271 N C -1.205 174.327 175.510 0.035 0.000 1.016 271 N CA 0.935 54.023 53.050 0.062 0.000 0.747 271 N CB -1.085 37.447 38.487 0.075 0.000 0.895 271 N HN 0.580 nan 8.380 nan 0.000 0.543 272 I N -0.450 120.113 120.570 -0.011 0.000 2.569 272 I HA 0.271 4.418 4.170 -0.038 0.000 0.290 272 I C -0.681 175.306 176.117 -0.216 0.000 1.088 272 I CA -0.894 60.372 61.300 -0.057 0.000 1.047 272 I CB 1.281 39.295 38.000 0.023 0.000 1.237 272 I HN -0.000 nan 8.210 nan 0.000 0.421 273 K N 5.953 126.227 120.400 -0.209 0.000 2.172 273 K HA 0.381 4.679 4.320 -0.038 0.000 0.276 273 K C 0.018 176.387 176.600 -0.385 0.000 1.013 273 K CA -0.118 55.989 56.287 -0.301 0.000 0.913 273 K CB 0.622 33.023 32.500 -0.164 0.000 1.055 273 K HN 0.797 nan 8.250 nan 0.000 0.461 274 N N 3.481 121.820 118.700 -0.601 0.000 2.705 274 N HA -0.161 4.556 4.740 -0.038 0.000 0.255 274 N C -2.150 173.052 175.510 -0.513 0.000 1.008 274 N CA -0.031 52.730 53.050 -0.482 0.000 0.742 274 N CB -0.403 38.016 38.487 -0.114 0.000 0.906 274 N HN 0.582 nan 8.380 nan 0.000 0.541 275 P HA -0.124 nan 4.420 nan 0.000 0.216 275 P C 0.122 177.069 177.300 -0.588 0.000 1.150 275 P CA 1.271 63.989 63.100 -0.637 0.000 0.837 275 P CB 0.444 31.639 31.700 -0.841 0.000 0.786 276 V N -0.777 118.761 119.914 -0.627 0.000 2.482 276 V HA 0.489 4.586 4.120 -0.038 0.000 0.295 276 V C -0.134 175.562 176.094 -0.663 0.000 1.026 276 V CA -0.279 61.590 62.300 -0.720 0.000 0.856 276 V CB 1.703 32.876 31.823 -1.084 0.000 1.001 276 V HN 0.041 nan 8.190 nan 0.000 0.424 277 T N 2.579 116.842 114.554 -0.484 0.000 2.792 277 T HA 0.631 4.958 4.350 -0.038 0.000 0.303 277 T C -1.450 173.347 174.700 0.162 0.000 1.310 277 T CA -0.337 61.684 62.100 -0.132 0.000 1.007 277 T CB 2.115 70.998 68.868 0.025 0.000 1.335 277 T HN 0.669 nan 8.240 nan 0.000 0.504 278 S N 1.283 117.174 115.700 0.318 0.000 2.647 278 S HA 0.787 5.234 4.470 -0.038 0.000 0.300 278 S C -1.052 173.631 174.600 0.139 0.000 1.129 278 S CA -0.743 57.581 58.200 0.206 0.000 1.029 278 S CB 0.241 63.515 63.200 0.124 0.000 1.007 278 S HN 0.890 nan 8.310 nan 0.000 0.484 279 R N 2.828 123.372 120.500 0.073 0.000 2.692 279 R HA 0.555 4.873 4.340 -0.038 0.000 0.269 279 R C -1.112 175.191 176.300 0.005 0.000 1.030 279 R CA -0.761 55.374 56.100 0.059 0.000 0.882 279 R CB 0.495 30.817 30.300 0.037 0.000 1.250 279 R HN 0.447 nan 8.270 nan 0.000 0.465 280 D N -0.863 119.535 120.400 -0.003 0.000 2.911 280 D HA -0.140 4.477 4.640 -0.038 0.000 0.199 280 D C -0.582 175.699 176.300 -0.031 0.000 1.041 280 D CA 1.692 55.680 54.000 -0.021 0.000 1.013 280 D CB -0.859 39.925 40.800 -0.025 0.000 1.093 280 D HN 0.513 nan 8.370 nan 0.000 0.431 281 S N -0.864 114.809 115.700 -0.044 0.000 2.718 281 S HA 0.428 4.875 4.470 -0.038 0.000 0.300 281 S C 1.437 176.000 174.600 -0.062 0.000 1.117 281 S CA 0.009 58.168 58.200 -0.069 0.000 1.002 281 S CB 2.007 65.136 63.200 -0.119 0.000 1.092 281 S HN 0.222 nan 8.310 nan 0.000 0.542 282 S N 0.457 116.119 115.700 -0.064 0.000 2.428 282 S HA 0.040 4.487 4.470 -0.038 0.000 0.230 282 S C 0.184 174.746 174.600 -0.064 0.000 1.014 282 S CA 0.572 58.743 58.200 -0.049 0.000 0.957 282 S CB -0.258 62.922 63.200 -0.033 0.000 0.784 282 S HN 0.707 nan 8.310 nan 0.000 0.499 283 E N 0.943 121.082 120.200 -0.102 0.000 2.266 283 E HA 0.570 4.897 4.350 -0.038 0.000 0.268 283 E C -0.412 176.073 176.600 -0.192 0.000 0.879 283 E CA -0.874 55.451 56.400 -0.125 0.000 0.762 283 E CB 2.146 31.779 29.700 -0.112 0.000 1.199 283 E HN 0.488 nan 8.360 nan 0.000 0.422 284 I N -1.022 119.403 120.570 -0.242 0.000 2.945 284 I HA 0.584 4.731 4.170 -0.038 0.000 0.292 284 I C 0.508 176.275 176.117 -0.584 0.000 1.093 284 I CA -0.221 60.863 61.300 -0.361 0.000 1.336 284 I CB 0.669 38.427 38.000 -0.403 0.000 1.435 284 I HN 0.479 nan 8.210 nan 0.000 0.593 285 G N 2.529 110.989 108.800 -0.565 0.000 2.705 285 G HA2 0.666 4.603 3.960 -0.038 0.000 0.299 285 G HA3 0.666 4.603 3.960 -0.038 0.000 0.299 285 G C -1.650 172.707 174.900 -0.905 0.000 1.315 285 G CA -0.685 44.060 45.100 -0.592 0.000 1.045 285 G HN 0.663 nan 8.290 nan 0.000 0.517 286 Y N -1.864 118.334 120.300 -0.170 0.000 2.609 286 Y HA 0.654 5.181 4.550 -0.037 0.000 0.342 286 Y C -0.864 174.999 175.900 -0.062 0.000 1.058 286 Y CA -0.869 56.994 58.100 -0.396 0.000 1.055 286 Y CB 2.175 40.457 38.460 -0.296 0.000 1.292 286 Y HN 0.827 nan 8.280 nan 0.000 0.476 287 W N -0.251 121.184 121.300 0.225 0.000 3.127 287 W HA 0.634 5.270 4.660 -0.040 0.000 0.330 287 W C -1.873 174.759 176.519 0.188 0.000 1.187 287 W CA -0.994 56.467 57.345 0.194 0.000 1.198 287 W CB 1.106 30.647 29.460 0.135 0.000 1.408 287 W HN 0.327 nan 8.180 nan 0.000 0.529 288 D N 2.676 123.353 120.400 0.461 0.000 2.453 288 D HA 0.393 5.011 4.640 -0.038 0.000 0.238 288 D C -1.279 175.238 176.300 0.363 0.000 1.088 288 D CA -0.312 53.898 54.000 0.350 0.000 0.854 288 D CB 0.888 41.875 40.800 0.312 0.000 1.076 288 D HN 0.565 nan 8.370 nan 0.000 0.533 289 L N 4.441 125.881 121.223 0.362 0.000 2.289 289 L HA 0.582 4.900 4.340 -0.038 0.000 0.285 289 L C 0.084 177.115 176.870 0.268 0.000 1.049 289 L CA -0.799 54.247 54.840 0.343 0.000 0.804 289 L CB 1.746 44.036 42.059 0.386 0.000 1.195 289 L HN 0.376 nan 8.230 nan 0.000 0.428 290 I N 3.784 124.505 120.570 0.252 0.000 2.610 290 I HA 0.340 4.487 4.170 -0.038 0.000 0.289 290 I C -0.596 175.630 176.117 0.181 0.000 1.163 290 I CA -0.225 61.190 61.300 0.193 0.000 1.044 290 I CB 1.287 39.387 38.000 0.166 0.000 1.251 290 I HN 0.685 nan 8.210 nan 0.000 0.424 291 N N 3.439 122.220 118.700 0.135 0.000 2.725 291 N HA -0.230 4.487 4.740 -0.038 0.000 0.249 291 N C -0.712 174.872 175.510 0.123 0.000 1.103 291 N CA 0.917 54.034 53.050 0.112 0.000 0.707 291 N CB -1.645 36.912 38.487 0.116 0.000 1.043 291 N HN 0.717 nan 8.380 nan 0.000 0.553 292 N N 0.104 118.872 118.700 0.115 0.000 2.513 292 N HA 0.100 4.818 4.740 -0.038 0.000 0.268 292 N C -0.119 175.382 175.510 -0.015 0.000 1.180 292 N CA -0.258 52.863 53.050 0.118 0.000 0.948 292 N CB 0.397 39.001 38.487 0.195 0.000 1.083 292 N HN 0.216 nan 8.380 nan 0.000 0.455 293 Y N 2.564 122.818 120.300 -0.077 0.000 2.436 293 Y HA 0.284 4.811 4.550 -0.038 0.000 0.343 293 Y C -0.660 175.060 175.900 -0.301 0.000 1.008 293 Y CA -0.561 57.409 58.100 -0.216 0.000 1.241 293 Y CB 0.444 38.748 38.460 -0.260 0.000 1.153 293 Y HN 0.207 nan 8.280 nan 0.000 0.521 294 V N 8.028 127.495 119.914 -0.745 0.000 2.311 294 V HA 0.430 4.527 4.120 -0.038 0.000 0.275 294 V C 0.730 176.464 176.094 -0.599 0.000 1.022 294 V CA -0.090 61.841 62.300 -0.615 0.000 0.830 294 V CB 0.456 31.770 31.823 -0.849 0.000 1.012 294 V HN 1.014 nan 8.190 nan 0.000 0.452 295 G N 3.814 112.442 108.800 -0.288 0.000 2.582 295 G HA2 0.469 4.406 3.960 -0.038 0.000 0.232 295 G HA3 0.469 4.406 3.960 -0.038 0.000 0.232 295 G C 0.292 175.177 174.900 -0.026 0.000 1.458 295 G CA 0.106 45.149 45.100 -0.095 0.000 1.062 295 G HN 0.780 nan 8.290 nan 0.000 0.566 296 S N -2.291 113.447 115.700 0.064 0.000 2.672 296 S HA 0.514 4.961 4.470 -0.038 0.000 0.276 296 S C 0.949 175.584 174.600 0.059 0.000 1.207 296 S CA 0.479 58.710 58.200 0.052 0.000 1.002 296 S CB 1.188 64.428 63.200 0.067 0.000 0.998 296 S HN 2.360 nan 8.310 nan 0.000 0.542 297 G N 0.037 108.859 108.800 0.036 0.000 2.160 297 G HA2 -0.203 3.735 3.960 -0.038 0.000 0.244 297 G HA3 -0.203 3.735 3.960 -0.038 0.000 0.244 297 G C -0.291 174.597 174.900 -0.019 0.000 1.022 297 G CA 0.027 45.140 45.100 0.021 0.000 0.741 297 G HN 0.721 nan 8.290 nan 0.000 0.508 298 I N 2.224 122.772 120.570 -0.036 0.000 2.396 298 I HA 0.514 4.661 4.170 -0.038 0.000 0.289 298 I C 1.100 177.093 176.117 -0.207 0.000 1.056 298 I CA 0.612 61.824 61.300 -0.147 0.000 1.365 298 I CB 1.245 39.198 38.000 -0.079 0.000 1.407 298 I HN 0.367 nan 8.210 nan 0.000 0.509 299 T N 1.367 115.702 114.554 -0.365 0.000 2.907 299 T HA 0.743 5.070 4.350 -0.038 0.000 0.290 299 T C -1.096 173.261 174.700 -0.572 0.000 1.066 299 T CA -0.865 61.064 62.100 -0.286 0.000 1.012 299 T CB 1.252 70.052 68.868 -0.113 0.000 1.184 299 T HN 0.370 nan 8.240 nan 0.000 0.522 300 W N -0.895 120.383 121.300 -0.037 0.000 3.032 300 W HA 0.702 5.339 4.660 -0.039 0.000 0.335 300 W C 0.139 176.631 176.519 -0.045 0.000 1.154 300 W CA -0.745 56.567 57.345 -0.055 0.000 1.204 300 W CB 2.585 32.012 29.460 -0.054 0.000 1.416 300 W HN 1.172 nan 8.180 nan 0.000 0.521 301 G N 0.035 108.951 108.800 0.192 0.000 2.680 301 G HA2 0.648 4.585 3.960 -0.038 0.000 0.290 301 G HA3 0.648 4.585 3.960 -0.038 0.000 0.290 301 G C -1.536 173.355 174.900 -0.015 0.000 1.355 301 G CA -0.778 44.361 45.100 0.064 0.000 0.903 301 G HN 0.163 nan 8.290 nan 0.000 0.474 302 T N 2.780 117.268 114.554 -0.110 0.000 2.767 302 T HA 0.577 4.904 4.350 -0.038 0.000 0.284 302 T C -1.986 172.499 174.700 -0.357 0.000 0.973 302 T CA -0.605 61.294 62.100 -0.334 0.000 0.996 302 T CB 1.622 70.387 68.868 -0.172 0.000 0.927 302 T HN 0.468 nan 8.240 nan 0.000 0.456 303 P HA 0.306 nan 4.420 nan 0.000 0.274 303 P C -0.624 176.540 177.300 -0.227 0.000 1.231 303 P CA -0.537 62.373 63.100 -0.317 0.000 0.790 303 P CB 0.765 32.273 31.700 -0.320 0.000 0.951 304 D N -0.204 120.117 120.400 -0.132 0.000 2.357 304 D HA 0.452 5.070 4.640 -0.038 0.000 0.242 304 D C 1.043 177.303 176.300 -0.066 0.000 1.153 304 D CA 1.045 54.994 54.000 -0.085 0.000 0.918 304 D CB 0.716 41.480 40.800 -0.060 0.000 1.181 304 D HN 0.731 nan 8.370 nan 0.000 0.435 305 G N -0.120 108.656 108.800 -0.041 0.000 2.483 305 G HA2 -0.091 3.847 3.960 -0.038 0.000 0.521 305 G HA3 -0.091 3.847 3.960 -0.038 0.000 0.521 305 G C 0.189 175.085 174.900 -0.007 0.000 1.278 305 G CA 0.098 45.185 45.100 -0.023 0.000 0.965 305 G HN 0.617 nan 8.290 nan 0.000 0.504 306 S N -0.986 114.715 115.700 0.002 0.000 2.593 306 S HA 0.392 4.839 4.470 -0.038 0.000 0.236 306 S C 0.589 175.203 174.600 0.023 0.000 0.991 306 S CA 0.376 58.584 58.200 0.014 0.000 0.963 306 S CB 0.251 63.455 63.200 0.006 0.000 0.865 306 S HN 0.680 nan 8.310 nan 0.000 0.488 307 K N 2.478 122.894 120.400 0.026 0.000 2.202 307 K HA 0.442 4.739 4.320 -0.038 0.000 0.264 307 K C -2.563 174.088 176.600 0.086 0.000 1.010 307 K CA -1.709 54.599 56.287 0.034 0.000 0.940 307 K CB 0.110 32.621 32.500 0.019 0.000 0.983 307 K HN 0.164 nan 8.250 nan 0.000 0.475 308 P HA 0.092 nan 4.420 nan 0.000 0.274 308 P C -1.402 175.988 177.300 0.150 0.000 1.246 308 P CA -0.178 62.963 63.100 0.068 0.000 0.795 308 P CB 0.309 31.993 31.700 -0.027 0.000 1.006 309 Y N -2.029 118.244 120.300 -0.045 0.000 2.670 309 Y HA 0.823 5.350 4.550 -0.038 0.000 0.334 309 Y C -1.784 174.099 175.900 -0.027 0.000 1.185 309 Y CA -1.861 56.219 58.100 -0.034 0.000 1.053 309 Y CB 0.587 39.036 38.460 -0.018 0.000 1.298 309 Y HN 0.543 nan 8.280 nan 0.000 0.459 310 A N 2.063 124.908 122.820 0.041 0.000 2.449 310 A HA 0.757 5.054 4.320 -0.038 0.000 0.302 310 A C -1.852 175.849 177.584 0.194 0.000 1.048 310 A CA -0.873 51.163 52.037 -0.001 0.000 0.708 310 A CB 1.329 20.358 19.000 0.048 0.000 1.274 310 A HN 0.704 nan 8.150 nan 0.000 0.410 311 N N 0.835 119.536 118.700 0.002 0.000 2.346 311 N HA 0.511 5.228 4.740 -0.038 0.000 0.289 311 N C -0.260 174.935 175.510 -0.525 0.000 1.027 311 N CA -0.101 52.826 53.050 -0.205 0.000 0.864 311 N CB 1.998 40.317 38.487 -0.280 0.000 1.370 311 N HN 0.786 nan 8.380 nan 0.000 0.481 312 A N 1.307 123.715 122.820 -0.687 0.000 3.029 312 A HA 0.072 4.370 4.320 -0.038 0.000 0.251 312 A C 1.508 178.410 177.584 -1.137 0.000 1.749 312 A CA -0.049 51.546 52.037 -0.735 0.000 1.386 312 A CB -1.131 17.281 19.000 -0.980 0.000 1.043 312 A HN 0.700 nan 8.150 nan 0.000 0.638 313 T N -2.145 111.686 114.554 -1.205 0.000 2.833 313 T HA -0.172 4.155 4.350 -0.038 0.000 0.269 313 T C 1.070 175.523 174.700 -0.412 0.000 1.054 313 T CA 1.932 63.346 62.100 -1.142 0.000 1.135 313 T CB -0.455 67.790 68.868 -1.038 0.000 0.869 313 T HN 0.616 nan 8.240 nan 0.000 0.466 314 N N -0.629 117.904 118.700 -0.278 0.000 2.230 314 N HA 0.259 4.977 4.740 -0.038 0.000 0.202 314 N C -0.843 174.776 175.510 0.182 0.000 1.119 314 N CA -0.457 52.599 53.050 0.010 0.000 0.851 314 N CB -0.057 38.424 38.487 -0.010 0.000 0.990 314 N HN 0.430 nan 8.380 nan 0.000 0.497 315 W N 0.736 122.016 121.300 -0.034 0.000 5.121 315 W HA -0.207 4.431 4.660 -0.038 0.000 0.372 315 W C -0.885 175.675 176.519 0.069 0.000 1.394 315 W CA -0.207 57.139 57.345 0.001 0.000 0.885 315 W CB -2.263 27.191 29.460 -0.011 0.000 2.520 315 W HN -0.010 nan 8.180 nan 0.000 1.455 316 I N 0.970 121.658 120.570 0.196 0.000 2.353 316 I HA 0.190 4.337 4.170 -0.038 0.000 0.293 316 I C 1.167 177.457 176.117 0.289 0.000 0.992 316 I CA -0.629 60.788 61.300 0.195 0.000 1.268 316 I CB 0.928 38.992 38.000 0.106 0.000 1.387 316 I HN -0.183 nan 8.210 nan 0.000 0.478 317 S N 3.123 118.978 115.700 0.259 0.000 2.560 317 S HA 0.031 4.478 4.470 -0.038 0.000 0.284 317 S C 1.212 175.852 174.600 0.068 0.000 1.327 317 S CA -0.218 58.137 58.200 0.258 0.000 1.055 317 S CB 0.849 64.166 63.200 0.195 0.000 0.868 317 S HN 0.844 nan 8.310 nan 0.000 0.506 318 T N -0.354 114.122 114.554 -0.129 0.000 2.990 318 T HA 0.322 4.649 4.350 -0.038 0.000 0.249 318 T C 0.242 174.847 174.700 -0.159 0.000 1.039 318 T CA 0.057 62.026 62.100 -0.219 0.000 1.036 318 T CB 0.110 68.695 68.868 -0.472 0.000 0.994 318 T HN 0.423 nan 8.240 nan 0.000 0.489 319 K N 1.589 121.924 120.400 -0.108 0.000 2.523 319 K HA 0.518 4.815 4.320 -0.038 0.000 0.257 319 K C -1.044 175.564 176.600 0.014 0.000 0.932 319 K CA -0.859 55.360 56.287 -0.114 0.000 0.812 319 K CB 3.423 35.780 32.500 -0.239 0.000 1.326 319 K HN 0.152 nan 8.250 nan 0.000 0.433 320 V N 0.336 120.256 119.914 0.010 0.000 2.686 320 V HA 0.344 4.441 4.120 -0.038 0.000 0.295 320 V C 0.099 176.259 176.094 0.110 0.000 1.055 320 V CA -0.524 61.826 62.300 0.084 0.000 1.050 320 V CB 0.263 32.122 31.823 0.060 0.000 0.984 320 V HN 0.639 nan 8.190 nan 0.000 0.482 321 F N 8.109 128.086 119.950 0.045 0.000 2.593 321 F HA 0.304 4.808 4.527 -0.039 0.000 0.393 321 F C -0.793 175.021 175.800 0.023 0.000 1.037 321 F CA -1.347 56.682 58.000 0.048 0.000 1.195 321 F CB 0.818 39.845 39.000 0.044 0.000 1.034 321 F HN 0.575 nan 8.300 nan 0.000 0.552 322 P HA -0.022 nan 4.420 nan 0.000 0.245 322 P C -0.953 176.274 177.300 -0.122 0.000 1.206 322 P CA 0.628 63.610 63.100 -0.195 0.000 0.781 322 P CB 0.096 31.655 31.700 -0.235 0.000 0.994 323 E N -1.834 118.305 120.200 -0.102 0.000 2.458 323 E HA 0.409 4.737 4.350 -0.038 0.000 0.278 323 E C -1.069 175.653 176.600 0.203 0.000 1.004 323 E CA -1.072 55.353 56.400 0.043 0.000 0.823 323 E CB 0.635 30.346 29.700 0.019 0.000 1.396 323 E HN -0.278 nan 8.360 nan 0.000 0.463 324 S N 0.433 116.219 115.700 0.143 0.000 2.537 324 S HA 0.067 4.515 4.470 -0.038 0.000 0.286 324 S C 1.040 175.726 174.600 0.144 0.000 1.299 324 S CA -0.405 57.862 58.200 0.112 0.000 1.067 324 S CB 0.019 63.257 63.200 0.063 0.000 0.864 324 S HN 0.562 nan 8.310 nan 0.000 0.494 325 L N 4.757 125.959 121.223 -0.035 0.000 2.191 325 L HA 0.064 4.382 4.340 -0.038 0.000 0.212 325 L C 2.152 178.867 176.870 -0.258 0.000 1.103 325 L CA 0.925 55.576 54.840 -0.315 0.000 0.769 325 L CB -0.787 40.661 42.059 -1.019 0.000 0.908 325 L HN 1.072 nan 8.230 nan 0.000 0.438 326 G N -0.850 107.880 108.800 -0.117 0.000 2.153 326 G HA2 -0.322 3.616 3.960 -0.038 0.000 0.252 326 G HA3 -0.322 3.616 3.960 -0.038 0.000 0.252 326 G C 0.009 174.977 174.900 0.113 0.000 0.994 326 G CA 0.464 45.594 45.100 0.051 0.000 0.698 326 G HN 0.541 nan 8.290 nan 0.000 0.521 327 Y N -2.319 117.993 120.300 0.020 0.000 2.597 327 Y HA 0.790 5.318 4.550 -0.038 0.000 0.340 327 Y C -0.454 175.497 175.900 0.085 0.000 1.097 327 Y CA -2.348 55.772 58.100 0.033 0.000 1.037 327 Y CB 0.990 39.450 38.460 -0.001 0.000 1.305 327 Y HN 0.018 nan 8.280 nan 0.000 0.463 328 I N 3.441 124.203 120.570 0.320 0.000 2.385 328 I HA 0.319 4.466 4.170 -0.038 0.000 0.294 328 I C -0.622 175.698 176.117 0.338 0.000 0.988 328 I CA -1.104 60.312 61.300 0.193 0.000 1.265 328 I CB 0.652 38.692 38.000 0.067 0.000 1.388 328 I HN 0.827 nan 8.210 nan 0.000 0.480 329 Y N 1.713 122.058 120.300 0.074 0.000 2.562 329 Y HA 0.672 5.200 4.550 -0.036 0.000 0.345 329 Y C -0.573 175.320 175.900 -0.011 0.000 1.045 329 Y CA -1.313 56.808 58.100 0.036 0.000 1.028 329 Y CB 0.778 39.237 38.460 -0.001 0.000 1.297 329 Y HN 0.397 nan 8.280 nan 0.000 0.463 330 T N 2.874 117.510 114.554 0.137 0.000 2.749 330 T HA 0.507 4.835 4.350 -0.038 0.000 0.287 330 T C -0.670 174.161 174.700 0.218 0.000 0.970 330 T CA -0.640 61.519 62.100 0.098 0.000 0.980 330 T CB 1.059 70.005 68.868 0.129 0.000 0.924 330 T HN 0.570 nan 8.240 nan 0.000 0.456 331 V N 4.456 124.442 119.914 0.120 0.000 2.364 331 V HA 0.225 4.323 4.120 -0.038 0.000 0.272 331 V C 0.781 176.992 176.094 0.195 0.000 1.036 331 V CA -0.732 61.685 62.300 0.194 0.000 0.880 331 V CB 1.002 32.889 31.823 0.106 0.000 0.991 331 V HN 0.968 nan 8.190 nan 0.000 0.460 332 T N 8.704 123.419 114.554 0.268 0.000 2.853 332 T HA 0.143 4.470 4.350 -0.038 0.000 0.298 332 T C -2.303 172.481 174.700 0.140 0.000 0.978 332 T CA -0.516 61.708 62.100 0.207 0.000 1.152 332 T CB 0.519 69.544 68.868 0.262 0.000 0.914 332 T HN 0.448 nan 8.240 nan 0.000 0.539 333 P HA 0.067 nan 4.420 nan 0.000 0.261 333 P C 0.565 177.922 177.300 0.096 0.000 1.183 333 P CA -0.020 63.134 63.100 0.090 0.000 0.761 333 P CB 0.340 32.079 31.700 0.066 0.000 0.785 334 A N 5.221 128.117 122.820 0.126 0.000 1.903 334 A HA -0.261 4.036 4.320 -0.038 0.000 0.219 334 A C 2.152 179.824 177.584 0.148 0.000 1.191 334 A CA 2.347 54.482 52.037 0.164 0.000 0.638 334 A CB -1.619 17.503 19.000 0.204 0.000 0.823 334 A HN 0.546 nan 8.150 nan 0.000 0.451 335 A N -1.211 121.660 122.820 0.085 0.000 2.076 335 A HA -0.190 4.107 4.320 -0.038 0.000 0.220 335 A C 1.974 179.500 177.584 -0.096 0.000 1.160 335 A CA 1.641 53.602 52.037 -0.127 0.000 0.653 335 A CB -0.413 18.580 19.000 -0.012 0.000 0.801 335 A HN 0.709 nan 8.150 nan 0.000 0.455 336 Q N -0.931 118.844 119.800 -0.041 0.000 2.319 336 Q HA 0.141 4.458 4.340 -0.038 0.000 0.202 336 Q C 1.575 177.496 176.000 -0.132 0.000 0.896 336 Q CA 0.163 55.913 55.803 -0.088 0.000 0.942 336 Q CB 0.291 29.010 28.738 -0.032 0.000 1.083 336 Q HN 0.467 nan 8.270 nan 0.000 0.510 337 V N 1.492 121.349 119.914 -0.095 0.000 2.343 337 V HA -0.303 3.794 4.120 -0.038 0.000 0.247 337 V C 2.322 178.197 176.094 -0.366 0.000 1.051 337 V CA 2.014 64.242 62.300 -0.120 0.000 1.036 337 V CB -0.405 31.425 31.823 0.011 0.000 0.654 337 V HN 0.344 nan 8.190 nan 0.000 0.451 338 K N 0.488 120.412 120.400 -0.794 0.000 2.009 338 K HA -0.235 4.062 4.320 -0.038 0.000 0.210 338 K C 2.183 178.286 176.600 -0.829 0.000 1.049 338 K CA 1.929 57.421 56.287 -1.326 0.000 0.929 338 K CB -0.415 30.900 32.500 -1.975 0.000 0.714 338 K HN 0.404 nan 8.250 nan 0.000 0.440 339 A N 1.303 123.787 122.820 -0.560 0.000 1.902 339 A HA -0.198 4.100 4.320 -0.038 0.000 0.217 339 A C 2.038 179.478 177.584 -0.240 0.000 1.181 339 A CA 2.039 53.866 52.037 -0.349 0.000 0.623 339 A CB -0.544 18.309 19.000 -0.246 0.000 0.818 339 A HN 0.392 nan 8.150 nan 0.000 0.443 340 K N -0.004 120.287 120.400 -0.182 0.000 2.025 340 K HA -0.051 4.246 4.320 -0.038 0.000 0.207 340 K C 1.650 178.220 176.600 -0.049 0.000 1.049 340 K CA 2.048 58.298 56.287 -0.061 0.000 0.933 340 K CB -0.838 31.681 32.500 0.031 0.000 0.714 340 K HN 0.171 nan 8.250 nan 0.000 0.438 341 V N 1.087 120.930 119.914 -0.119 0.000 2.307 341 V HA -0.184 3.913 4.120 -0.038 0.000 0.245 341 V C 2.357 178.337 176.094 -0.190 0.000 1.045 341 V CA 1.876 64.098 62.300 -0.131 0.000 1.024 341 V CB -0.385 31.331 31.823 -0.177 0.000 0.651 341 V HN 0.295 nan 8.190 nan 0.000 0.449 342 I N 0.573 120.977 120.570 -0.276 0.000 2.194 342 I HA -0.296 3.851 4.170 -0.038 0.000 0.246 342 I C 2.567 178.565 176.117 -0.198 0.000 1.093 342 I CA 1.691 62.824 61.300 -0.279 0.000 1.355 342 I CB -0.463 37.351 38.000 -0.310 0.000 1.046 342 I HN 0.313 nan 8.210 nan 0.000 0.413 343 A N -0.047 122.688 122.820 -0.143 0.000 2.014 343 A HA -0.152 4.146 4.320 -0.038 0.000 0.218 343 A C 2.258 179.822 177.584 -0.034 0.000 1.163 343 A CA 2.076 54.062 52.037 -0.085 0.000 0.652 343 A CB -0.652 18.306 19.000 -0.070 0.000 0.808 343 A HN 0.524 nan 8.150 nan 0.000 0.449 344 T N -4.331 110.231 114.554 0.012 0.000 2.959 344 T HA 0.580 4.908 4.350 -0.038 0.000 0.254 344 T C 0.708 175.526 174.700 0.197 0.000 1.003 344 T CA 0.505 62.678 62.100 0.121 0.000 0.950 344 T CB -0.187 68.807 68.868 0.210 0.000 1.090 344 T HN 0.553 nan 8.240 nan 0.000 0.503 345 A N 0.820 123.678 122.820 0.062 0.000 2.363 345 A HA 0.748 5.046 4.320 -0.038 0.000 0.270 345 A C 0.997 178.607 177.584 0.043 0.000 1.121 345 A CA 0.238 52.274 52.037 -0.003 0.000 0.800 345 A CB -0.554 18.349 19.000 -0.161 0.000 1.052 345 A HN 1.607 nan 8.150 nan 0.000 0.493 346 G N -0.357 108.512 108.800 0.116 0.000 2.541 346 G HA2 0.486 4.423 3.960 -0.038 0.000 0.686 346 G HA3 0.486 4.423 3.960 -0.038 0.000 0.686 346 G C -0.026 175.004 174.900 0.216 0.000 1.286 346 G CA -0.247 44.981 45.100 0.214 0.000 0.894 346 G HN 2.199 nan 8.290 nan 0.000 0.575 347 A N -0.732 122.195 122.820 0.178 0.000 2.332 347 A HA 0.816 5.113 4.320 -0.038 0.000 0.258 347 A C 1.951 179.595 177.584 0.100 0.000 1.087 347 A CA 1.734 53.846 52.037 0.125 0.000 0.802 347 A CB 0.271 19.341 19.000 0.117 0.000 1.042 347 A HN 2.982 nan 8.150 nan 0.000 0.489 348 G N 0.119 108.948 108.800 0.048 0.000 2.148 348 G HA2 -0.208 3.729 3.960 -0.038 0.000 0.254 348 G HA3 -0.208 3.729 3.960 -0.038 0.000 0.254 348 G C 0.536 175.437 174.900 0.002 0.000 0.981 348 G CA 0.646 45.762 45.100 0.027 0.000 0.670 348 G HN 0.637 nan 8.290 nan 0.000 0.528 349 K N 0.124 120.514 120.400 -0.016 0.000 2.372 349 K HA 0.190 4.487 4.320 -0.038 0.000 0.200 349 K C 1.093 177.617 176.600 -0.126 0.000 1.022 349 K CA -0.059 56.203 56.287 -0.043 0.000 1.125 349 K CB 0.064 32.577 32.500 0.022 0.000 0.855 349 K HN 0.396 nan 8.250 nan 0.000 0.524 350 N N 0.991 119.601 118.700 -0.149 0.000 2.725 350 N HA -0.197 4.521 4.740 -0.038 0.000 0.249 350 N C -0.504 174.820 175.510 -0.309 0.000 1.103 350 N CA 0.765 53.707 53.050 -0.180 0.000 0.707 350 N CB -1.439 36.978 38.487 -0.117 0.000 1.043 350 N HN 0.321 nan 8.380 nan 0.000 0.553 351 L N -4.819 116.049 121.223 -0.591 0.000 4.040 351 L HA -0.303 4.014 4.340 -0.038 0.000 0.410 351 L C 0.610 177.042 176.870 -0.729 0.000 1.187 351 L CA 0.593 54.764 54.840 -1.115 0.000 0.956 351 L CB -2.554 39.161 42.059 -0.573 0.000 2.022 351 L HN 0.417 nan 8.230 nan 0.000 0.897 352 A N 0.391 122.959 122.820 -0.419 0.000 2.498 352 A HA 0.491 4.788 4.320 -0.038 0.000 0.239 352 A C 0.689 178.144 177.584 -0.214 0.000 1.068 352 A CA 0.461 52.379 52.037 -0.199 0.000 0.766 352 A CB 0.397 19.337 19.000 -0.099 0.000 1.003 352 A HN 0.467 nan 8.150 nan 0.000 0.497 353 E N 0.000 120.077 120.200 -0.205 0.000 2.725 353 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 353 E CA 0.000 56.245 56.400 -0.258 0.000 0.976 353 E CB 0.000 29.579 29.700 -0.201 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440