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 1rm0_1_B DATA FIRST_RESID 10 DATA SEQUENCE TSVKVVTDKC TYKDNELLTK YSYENAVVTK TASGRFDVTP TVQDYVFKLD DATA SEQUENCE LKKPEKLGIM LIGLGGNNGS TLVASVLANK HNVEFQTKEG VKQPNYFGSM DATA SEQUENCE TQCSTLKLGI DAEGNDVYAP FNSLLPMVSP NDFVVSGWDI NNADLYEAMQ DATA SEQUENCE RSQVLEYDLQ QRLKAKMSLV KPLPSIYYPD FIAANQDERA NNCINLDEKG DATA SEQUENCE NVTTRGKWTH LQRIRRDIQN FKEENALDKV IVLWTANTER YVEVSPGVND DATA SEQUENCE TMENLLQSIK NDHEEIAPST IFAAASILEG VPYINGSPQN TFVPGLVQLA DATA SEQUENCE EHEGTFIAGD DLKSGQTKLK SVLAQFLVDA GIKPVSIASY NHLGNNDGYN DATA SEQUENCE LSAPKQFRSK EISKSSVIDD IIASNDILYN DKLGKKVDHC IVIKYMKPVG DATA SEQUENCE DSKVAMDEYY SELMLGGHNR ISIHNVCEDS LLATPLIIDL LVMTEFCTRV DATA SEQUENCE SYKKVXXXXX XXXKFENFYP VLTFLSYWLK APLTRPGFHP VNGLNKQRTA DATA SEQUENCE LENFLRLLIG LPSQNELRFE ERLL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.701 174.700 0.001 0.000 1.109 10 T CA 0.000 62.103 62.100 0.005 0.000 1.349 10 T CB 0.000 68.875 68.868 0.012 0.000 0.612 11 S N 2.596 118.293 115.700 -0.005 0.000 2.607 11 S HA 0.895 5.370 4.470 0.007 0.000 0.273 11 S C -1.317 173.273 174.600 -0.017 0.000 1.148 11 S CA -0.833 57.361 58.200 -0.010 0.000 0.833 11 S CB 1.834 65.029 63.200 -0.008 0.000 1.130 11 S HN 0.725 nan 8.310 nan 0.000 0.470 12 V N 1.341 121.243 119.914 -0.020 0.000 2.604 12 V HA 0.768 4.892 4.120 0.007 0.000 0.305 12 V C -0.803 175.280 176.094 -0.019 0.000 1.043 12 V CA -0.576 61.708 62.300 -0.026 0.000 0.888 12 V CB 1.795 33.593 31.823 -0.042 0.000 0.995 12 V HN 0.960 nan 8.190 nan 0.000 0.429 13 K N 3.961 124.347 120.400 -0.023 0.000 2.572 13 K HA 0.564 4.889 4.320 0.007 0.000 0.244 13 K C -1.360 175.231 176.600 -0.016 0.000 0.965 13 K CA -0.294 55.977 56.287 -0.026 0.000 0.943 13 K CB 1.417 33.892 32.500 -0.041 0.000 1.154 13 K HN 0.411 nan 8.250 nan 0.000 0.447 14 V N 4.564 124.479 119.914 0.002 0.000 2.432 14 V HA 0.297 4.422 4.120 0.007 0.000 0.275 14 V C -0.069 176.036 176.094 0.018 0.000 1.043 14 V CA -1.026 61.279 62.300 0.009 0.000 0.925 14 V CB 1.581 33.415 31.823 0.018 0.000 0.985 14 V HN 0.451 nan 8.190 nan 0.000 0.466 15 V N 5.282 125.203 119.914 0.010 0.000 2.352 15 V HA 0.398 4.523 4.120 0.007 0.000 0.253 15 V C 0.455 176.566 176.094 0.028 0.000 1.083 15 V CA 0.499 62.808 62.300 0.014 0.000 0.993 15 V CB 0.506 32.333 31.823 0.006 0.000 1.111 15 V HN 1.043 nan 8.190 nan 0.000 0.490 16 T N 1.920 116.502 114.554 0.045 0.000 2.889 16 T HA 0.336 4.691 4.350 0.007 0.000 0.315 16 T C -0.008 174.733 174.700 0.069 0.000 1.291 16 T CA -0.436 61.697 62.100 0.055 0.000 1.028 16 T CB 1.904 70.811 68.868 0.064 0.000 1.235 16 T HN 0.685 nan 8.240 nan 0.000 0.491 17 D N 1.842 122.281 120.400 0.064 0.000 2.342 17 D HA 0.183 4.828 4.640 0.007 0.000 0.221 17 D C 0.943 177.292 176.300 0.082 0.000 1.101 17 D CA -0.068 53.973 54.000 0.068 0.000 0.837 17 D CB 0.213 41.046 40.800 0.054 0.000 0.938 17 D HN 0.558 nan 8.370 nan 0.000 0.508 18 K N -0.578 119.878 120.400 0.093 0.000 2.379 18 K HA 0.181 4.505 4.320 0.007 0.000 0.194 18 K C -0.128 176.543 176.600 0.117 0.000 1.031 18 K CA 0.151 56.504 56.287 0.111 0.000 1.037 18 K CB 0.515 33.091 32.500 0.126 0.000 0.824 18 K HN 0.136 nan 8.250 nan 0.000 0.516 19 C N 1.877 121.247 119.300 0.116 0.000 2.345 19 C HA 0.408 4.872 4.460 0.007 0.000 0.323 19 C C 0.091 175.173 174.990 0.153 0.000 1.276 19 C CA -1.024 58.059 59.018 0.109 0.000 1.543 19 C CB 0.924 28.746 27.740 0.137 0.000 2.211 19 C HN 0.298 nan 8.230 nan 0.000 0.493 20 T N 0.331 114.936 114.554 0.086 0.000 2.841 20 T HA 0.570 4.925 4.350 0.007 0.000 0.285 20 T C -1.116 173.622 174.700 0.063 0.000 0.991 20 T CA -0.452 61.734 62.100 0.144 0.000 0.966 20 T CB 0.654 69.582 68.868 0.100 0.000 0.962 20 T HN 0.452 nan 8.240 nan 0.000 0.438 21 Y N 1.774 122.084 120.300 0.016 0.000 2.313 21 Y HA 0.524 5.078 4.550 0.007 0.000 0.332 21 Y C 0.892 176.794 175.900 0.003 0.000 1.071 21 Y CA -1.091 57.012 58.100 0.005 0.000 1.169 21 Y CB 1.455 39.916 38.460 0.001 0.000 1.192 21 Y HN 0.664 nan 8.280 nan 0.000 0.487 22 K N 3.359 123.810 120.400 0.086 0.000 2.842 22 K HA 0.210 4.534 4.320 0.007 0.000 0.176 22 K C -1.507 175.115 176.600 0.036 0.000 1.080 22 K CA -0.419 55.900 56.287 0.054 0.000 0.954 22 K CB -0.172 32.341 32.500 0.022 0.000 1.203 22 K HN 0.749 nan 8.250 nan 0.000 0.611 23 D N 2.415 122.851 120.400 0.059 0.000 3.437 23 D HA -0.181 4.463 4.640 0.007 0.000 0.243 23 D C -0.469 175.846 176.300 0.025 0.000 1.104 23 D CA 0.856 54.879 54.000 0.039 0.000 1.009 23 D CB -1.147 39.666 40.800 0.021 0.000 0.937 23 D HN 0.794 nan 8.370 nan 0.000 0.417 24 N N -1.414 117.313 118.700 0.045 0.000 2.800 24 N HA -0.259 4.486 4.740 0.007 0.000 0.250 24 N C -0.100 175.395 175.510 -0.025 0.000 1.078 24 N CA 1.643 54.706 53.050 0.022 0.000 0.804 24 N CB -0.419 38.071 38.487 0.005 0.000 1.135 24 N HN 0.669 nan 8.380 nan 0.000 0.565 25 E N 0.368 120.546 120.200 -0.037 0.000 2.222 25 E HA 0.647 5.001 4.350 0.007 0.000 0.267 25 E C -1.275 175.204 176.600 -0.202 0.000 0.884 25 E CA -0.776 55.556 56.400 -0.114 0.000 0.764 25 E CB 1.336 30.978 29.700 -0.096 0.000 1.169 25 E HN 0.179 nan 8.360 nan 0.000 0.413 26 L N 4.916 125.967 121.223 -0.286 0.000 2.381 26 L HA 0.508 4.852 4.340 0.007 0.000 0.274 26 L C -2.024 174.689 176.870 -0.262 0.000 0.988 26 L CA -0.682 53.889 54.840 -0.449 0.000 0.824 26 L CB 1.351 43.085 42.059 -0.541 0.000 1.263 26 L HN 0.458 nan 8.230 nan 0.000 0.410 27 L N 4.757 125.866 121.223 -0.190 0.000 2.325 27 L HA 0.629 4.974 4.340 0.007 0.000 0.281 27 L C -0.336 176.556 176.870 0.036 0.000 1.004 27 L CA -0.191 54.635 54.840 -0.024 0.000 0.823 27 L CB 1.485 43.567 42.059 0.039 0.000 1.236 27 L HN 0.641 nan 8.230 nan 0.000 0.415 28 T N 3.284 117.924 114.554 0.143 0.000 2.841 28 T HA 0.434 4.788 4.350 0.007 0.000 0.285 28 T C -0.039 174.850 174.700 0.315 0.000 0.991 28 T CA -0.867 61.348 62.100 0.192 0.000 0.966 28 T CB 2.156 71.117 68.868 0.156 0.000 0.962 28 T HN 0.258 nan 8.240 nan 0.000 0.438 29 K N 2.563 123.123 120.400 0.268 0.000 2.174 29 K HA 0.433 4.758 4.320 0.007 0.000 0.275 29 K C -1.072 175.775 176.600 0.411 0.000 1.015 29 K CA -0.589 55.873 56.287 0.291 0.000 0.933 29 K CB 1.340 33.950 32.500 0.183 0.000 1.025 29 K HN 0.769 nan 8.250 nan 0.000 0.463 30 Y N -0.463 120.029 120.300 0.319 0.000 2.390 30 Y HA 0.130 4.684 4.550 0.008 0.000 0.324 30 Y C -1.282 174.840 175.900 0.369 0.000 1.151 30 Y CA -0.360 57.950 58.100 0.350 0.000 1.053 30 Y CB 1.817 40.555 38.460 0.463 0.000 1.277 30 Y HN 0.521 nan 8.280 nan 0.000 0.432 31 S N 6.329 121.754 115.700 -0.458 0.000 2.410 31 S HA 0.198 4.673 4.470 0.007 0.000 0.304 31 S C -1.280 172.987 174.600 -0.554 0.000 1.095 31 S CA -0.411 57.606 58.200 -0.306 0.000 1.089 31 S CB -0.038 63.053 63.200 -0.182 0.000 0.968 31 S HN 0.581 nan 8.310 nan 0.000 0.480 32 Y N 3.634 123.829 120.300 -0.174 0.000 2.452 32 Y HA 0.280 4.834 4.550 0.007 0.000 0.348 32 Y C 0.233 176.179 175.900 0.076 0.000 0.985 32 Y CA -0.298 57.867 58.100 0.109 0.000 1.214 32 Y CB 0.228 39.041 38.460 0.589 0.000 1.136 32 Y HN 0.561 nan 8.280 nan 0.000 0.523 33 E N 5.508 125.458 120.200 -0.416 0.000 2.248 33 E HA 0.338 4.693 4.350 0.007 0.000 0.272 33 E C -0.861 175.394 176.600 -0.576 0.000 1.008 33 E CA -0.695 55.476 56.400 -0.382 0.000 0.856 33 E CB 1.877 31.457 29.700 -0.199 0.000 1.120 33 E HN 0.861 nan 8.360 nan 0.000 0.397 34 N N -0.026 118.457 118.700 -0.361 0.000 3.622 34 N HA 0.645 5.390 4.740 0.007 0.000 0.352 34 N C -2.092 173.347 175.510 -0.118 0.000 1.559 34 N CA -0.479 52.416 53.050 -0.260 0.000 0.801 34 N CB 1.293 39.612 38.487 -0.280 0.000 2.399 34 N HN 0.409 nan 8.380 nan 0.000 0.545 35 A N 0.436 123.221 122.820 -0.060 0.000 2.590 35 A HA 0.495 4.819 4.320 0.007 0.000 0.296 35 A C -1.901 175.685 177.584 0.002 0.000 1.050 35 A CA -0.385 51.636 52.037 -0.026 0.000 0.697 35 A CB 0.974 19.956 19.000 -0.030 0.000 1.277 35 A HN 0.250 nan 8.150 nan 0.000 0.411 36 V N 1.501 121.425 119.914 0.017 0.000 2.483 36 V HA 0.664 4.788 4.120 0.007 0.000 0.295 36 V C -0.245 175.873 176.094 0.040 0.000 1.035 36 V CA -0.472 61.848 62.300 0.034 0.000 0.896 36 V CB 1.564 33.411 31.823 0.040 0.000 0.986 36 V HN 0.822 nan 8.190 nan 0.000 0.447 37 V N 3.410 123.356 119.914 0.054 0.000 2.769 37 V HA 0.808 4.932 4.120 0.007 0.000 0.312 37 V C -0.001 176.163 176.094 0.116 0.000 1.061 37 V CA -0.499 61.854 62.300 0.088 0.000 0.931 37 V CB 2.325 34.196 31.823 0.080 0.000 1.010 37 V HN 1.016 nan 8.190 nan 0.000 0.433 38 T N 0.267 114.905 114.554 0.140 0.000 2.909 38 T HA 0.635 4.989 4.350 0.007 0.000 0.299 38 T C -0.998 173.772 174.700 0.118 0.000 1.073 38 T CA -0.882 61.285 62.100 0.111 0.000 0.999 38 T CB 2.256 71.160 68.868 0.060 0.000 1.098 38 T HN 0.647 nan 8.240 nan 0.000 0.477 39 K N 1.717 122.141 120.400 0.041 0.000 2.323 39 K HA 0.502 4.826 4.320 0.007 0.000 0.259 39 K C -0.370 176.152 176.600 -0.129 0.000 0.947 39 K CA -0.483 55.724 56.287 -0.134 0.000 0.819 39 K CB 1.522 33.880 32.500 -0.238 0.000 1.109 39 K HN 0.795 nan 8.250 nan 0.000 0.429 40 T N 1.979 116.437 114.554 -0.160 0.000 2.828 40 T HA 0.128 4.483 4.350 0.007 0.000 0.290 40 T C 1.432 176.060 174.700 -0.119 0.000 1.019 40 T CA -0.052 61.984 62.100 -0.106 0.000 1.031 40 T CB 1.404 70.219 68.868 -0.088 0.000 1.001 40 T HN 0.722 nan 8.240 nan 0.000 0.531 41 A N 1.391 124.165 122.820 -0.077 0.000 1.902 41 A HA -0.086 4.238 4.320 0.007 0.000 0.217 41 A C 2.405 179.943 177.584 -0.077 0.000 1.181 41 A CA 1.829 53.826 52.037 -0.067 0.000 0.623 41 A CB -1.133 17.842 19.000 -0.042 0.000 0.818 41 A HN 0.861 nan 8.150 nan 0.000 0.443 42 S N -1.357 114.300 115.700 -0.073 0.000 2.493 42 S HA 0.245 4.720 4.470 0.007 0.000 0.243 42 S C 1.402 175.943 174.600 -0.097 0.000 0.991 42 S CA 1.184 59.344 58.200 -0.068 0.000 0.957 42 S CB -0.759 62.409 63.200 -0.053 0.000 0.756 42 S HN 2.047 nan 8.310 nan 0.000 0.521 43 G N 0.895 109.602 108.800 -0.156 0.000 2.165 43 G HA2 -0.210 3.754 3.960 0.007 0.000 0.226 43 G HA3 -0.210 3.754 3.960 0.007 0.000 0.226 43 G C -0.110 174.598 174.900 -0.321 0.000 1.035 43 G CA -0.106 44.846 45.100 -0.247 0.000 0.744 43 G HN 0.606 nan 8.290 nan 0.000 0.501 44 R N -0.261 120.076 120.500 -0.271 0.000 2.346 44 R HA 0.641 4.985 4.340 0.007 0.000 0.311 44 R C -0.912 175.242 176.300 -0.245 0.000 0.983 44 R CA -0.920 55.068 56.100 -0.186 0.000 0.880 44 R CB 0.355 30.612 30.300 -0.071 0.000 1.100 44 R HN 0.003 nan 8.270 nan 0.000 0.453 45 F N 2.921 122.876 119.950 0.008 0.000 2.391 45 F HA 0.236 4.767 4.527 0.007 0.000 0.359 45 F C 0.501 176.306 175.800 0.008 0.000 1.122 45 F CA -0.262 57.743 58.000 0.009 0.000 1.120 45 F CB 1.141 40.147 39.000 0.010 0.000 1.142 45 F HN 0.223 nan 8.300 nan 0.000 0.483 46 D N 3.811 124.319 120.400 0.180 0.000 2.317 46 D HA 0.318 4.963 4.640 0.007 0.000 0.234 46 D C -0.627 175.737 176.300 0.107 0.000 1.112 46 D CA 0.046 54.111 54.000 0.108 0.000 0.840 46 D CB 2.113 42.951 40.800 0.063 0.000 1.078 46 D HN 0.110 nan 8.370 nan 0.000 0.486 47 V N 2.726 122.687 119.914 0.079 0.000 2.384 47 V HA 0.315 4.440 4.120 0.007 0.000 0.287 47 V C 0.330 176.443 176.094 0.030 0.000 1.020 47 V CA -0.525 61.805 62.300 0.051 0.000 0.850 47 V CB 1.858 33.700 31.823 0.032 0.000 0.987 47 V HN 0.432 nan 8.190 nan 0.000 0.436 48 T N 7.403 121.972 114.554 0.024 0.000 2.788 48 T HA 0.412 4.767 4.350 0.007 0.000 0.296 48 T C -2.595 172.107 174.700 0.003 0.000 1.009 48 T CA -1.218 60.891 62.100 0.014 0.000 0.949 48 T CB 1.623 70.501 68.868 0.018 0.000 0.946 48 T HN 0.390 nan 8.240 nan 0.000 0.453 49 P HA 0.262 nan 4.420 nan 0.000 0.269 49 P C -0.230 177.056 177.300 -0.023 0.000 1.215 49 P CA -0.212 62.874 63.100 -0.024 0.000 0.780 49 P CB 0.485 32.169 31.700 -0.026 0.000 0.898 50 T N -1.361 113.168 114.554 -0.041 0.000 2.916 50 T HA 0.655 5.010 4.350 0.007 0.000 0.305 50 T C -1.145 173.523 174.700 -0.053 0.000 1.119 50 T CA -0.835 61.248 62.100 -0.028 0.000 1.008 50 T CB 1.317 70.186 68.868 0.001 0.000 1.129 50 T HN 0.245 nan 8.240 nan 0.000 0.480 51 V N 1.548 121.448 119.914 -0.024 0.000 2.841 51 V HA 0.844 4.969 4.120 0.007 0.000 0.310 51 V C -1.924 174.180 176.094 0.016 0.000 1.090 51 V CA -0.478 61.809 62.300 -0.023 0.000 0.930 51 V CB 2.163 33.961 31.823 -0.043 0.000 1.014 51 V HN 1.225 nan 8.190 nan 0.000 0.425 52 Q N 4.002 123.844 119.800 0.069 0.000 2.274 52 Q HA 0.465 4.809 4.340 0.007 0.000 0.268 52 Q C -1.470 174.481 176.000 -0.081 0.000 1.015 52 Q CA -0.399 55.388 55.803 -0.027 0.000 0.775 52 Q CB 1.985 30.734 28.738 0.020 0.000 1.256 52 Q HN 0.800 nan 8.270 nan 0.000 0.442 53 D N 3.252 123.547 120.400 -0.174 0.000 2.264 53 D HA 0.333 4.977 4.640 0.007 0.000 0.249 53 D C -0.557 175.605 176.300 -0.230 0.000 1.070 53 D CA 0.325 54.272 54.000 -0.088 0.000 0.912 53 D CB 0.828 41.597 40.800 -0.052 0.000 1.193 53 D HN 0.479 nan 8.370 nan 0.000 0.427 54 Y N -0.758 119.631 120.300 0.148 0.000 2.609 54 Y HA 0.444 4.999 4.550 0.008 0.000 0.342 54 Y C -0.296 175.647 175.900 0.071 0.000 1.058 54 Y CA -1.030 57.107 58.100 0.061 0.000 1.055 54 Y CB 2.004 40.482 38.460 0.029 0.000 1.292 54 Y HN -0.005 nan 8.280 nan 0.000 0.476 55 V N 2.369 122.354 119.914 0.119 0.000 2.525 55 V HA 0.410 4.535 4.120 0.007 0.000 0.299 55 V C -1.166 175.024 176.094 0.160 0.000 1.034 55 V CA -1.009 61.407 62.300 0.193 0.000 0.863 55 V CB 1.135 33.053 31.823 0.158 0.000 0.999 55 V HN 0.492 nan 8.190 nan 0.000 0.423 56 F N 2.976 123.138 119.950 0.355 0.000 2.425 56 F HA 0.631 5.162 4.527 0.007 0.000 0.331 56 F C 0.325 176.173 175.800 0.080 0.000 1.085 56 F CA -0.511 57.647 58.000 0.262 0.000 1.028 56 F CB 1.725 40.822 39.000 0.161 0.000 1.177 56 F HN 0.290 nan 8.300 nan 0.000 0.487 57 K N 3.588 124.011 120.400 0.038 0.000 2.376 57 K HA 0.593 4.917 4.320 0.007 0.000 0.257 57 K C -2.065 174.413 176.600 -0.203 0.000 0.939 57 K CA -0.816 55.297 56.287 -0.289 0.000 0.809 57 K CB 1.711 33.656 32.500 -0.924 0.000 1.121 57 K HN 0.658 nan 8.250 nan 0.000 0.425 58 L N 4.257 125.355 121.223 -0.207 0.000 2.343 58 L HA 0.341 4.685 4.340 0.007 0.000 0.278 58 L C -0.946 175.794 176.870 -0.217 0.000 0.996 58 L CA -0.351 54.351 54.840 -0.229 0.000 0.831 58 L CB 1.460 43.372 42.059 -0.245 0.000 1.232 58 L HN 0.593 nan 8.230 nan 0.000 0.413 59 D N 4.770 125.051 120.400 -0.199 0.000 2.342 59 D HA 0.073 4.717 4.640 0.007 0.000 0.260 59 D C 0.900 177.126 176.300 -0.122 0.000 1.278 59 D CA 0.184 54.098 54.000 -0.143 0.000 0.910 59 D CB 0.701 41.432 40.800 -0.114 0.000 1.079 59 D HN 0.687 nan 8.370 nan 0.000 0.496 60 L N 2.821 123.993 121.223 -0.084 0.000 2.622 60 L HA 0.010 4.355 4.340 0.007 0.000 0.233 60 L C 1.509 178.373 176.870 -0.010 0.000 1.156 60 L CA 0.382 55.201 54.840 -0.036 0.000 0.866 60 L CB -0.305 41.763 42.059 0.014 0.000 0.980 60 L HN 0.144 nan 8.230 nan 0.000 0.448 61 K N 3.015 123.403 120.400 -0.021 0.000 2.183 61 K HA 0.128 4.453 4.320 0.007 0.000 0.272 61 K C -0.166 176.432 176.600 -0.004 0.000 1.113 61 K CA -0.072 56.212 56.287 -0.005 0.000 0.949 61 K CB 0.295 32.791 32.500 -0.008 0.000 1.365 61 K HN 0.275 nan 8.250 nan 0.000 0.420 62 K N 3.357 123.764 120.400 0.012 0.000 2.118 62 K HA 0.424 4.749 4.320 0.007 0.000 0.264 62 K C -2.159 174.459 176.600 0.030 0.000 1.000 62 K CA -1.627 54.675 56.287 0.024 0.000 0.929 62 K CB 0.337 32.867 32.500 0.049 0.000 1.021 62 K HN 0.173 nan 8.250 nan 0.000 0.463 63 P HA -0.012 nan 4.420 nan 0.000 0.268 63 P C -0.452 176.874 177.300 0.043 0.000 1.205 63 P CA 0.043 63.164 63.100 0.035 0.000 0.771 63 P CB 0.832 32.555 31.700 0.038 0.000 0.858 64 E N 0.975 121.194 120.200 0.032 0.000 2.285 64 E HA -0.024 4.331 4.350 0.007 0.000 0.194 64 E C 0.177 176.803 176.600 0.043 0.000 0.997 64 E CA 0.827 57.247 56.400 0.032 0.000 0.845 64 E CB 0.172 29.884 29.700 0.019 0.000 0.782 64 E HN 0.328 nan 8.360 nan 0.000 0.491 65 K N 0.870 121.296 120.400 0.043 0.000 2.535 65 K HA 0.339 4.664 4.320 0.007 0.000 0.250 65 K C -1.400 175.234 176.600 0.057 0.000 0.948 65 K CA -0.789 55.531 56.287 0.056 0.000 0.796 65 K CB 2.253 34.766 32.500 0.022 0.000 1.216 65 K HN -0.073 nan 8.250 nan 0.000 0.432 66 L N 1.571 122.854 121.223 0.101 0.000 2.305 66 L HA 0.569 4.913 4.340 0.007 0.000 0.284 66 L C 0.137 177.019 176.870 0.020 0.000 1.013 66 L CA -0.070 54.798 54.840 0.047 0.000 0.819 66 L CB 1.654 43.732 42.059 0.032 0.000 1.227 66 L HN 0.685 nan 8.230 nan 0.000 0.417 67 G N 6.058 114.885 108.800 0.044 0.000 2.406 67 G HA2 0.496 4.461 3.960 0.007 0.000 0.251 67 G HA3 0.496 4.461 3.960 0.007 0.000 0.251 67 G C -0.633 174.357 174.900 0.150 0.000 1.271 67 G CA -0.345 44.884 45.100 0.216 0.000 0.859 67 G HN 0.481 nan 8.290 nan 0.000 0.540 68 I N 2.554 123.205 120.570 0.135 0.000 2.478 68 I HA 0.301 4.475 4.170 0.007 0.000 0.287 68 I C -0.177 175.820 176.117 -0.199 0.000 1.042 68 I CA -0.598 60.644 61.300 -0.097 0.000 1.067 68 I CB 1.750 39.609 38.000 -0.234 0.000 1.233 68 I HN 0.375 nan 8.210 nan 0.000 0.431 69 M N 7.282 126.774 119.600 -0.179 0.000 2.078 69 M HA 0.495 4.980 4.480 0.007 0.000 0.320 69 M C -0.855 175.423 176.300 -0.037 0.000 0.969 69 M CA -0.463 54.662 55.300 -0.290 0.000 0.929 69 M CB 1.882 34.303 32.600 -0.298 0.000 1.504 69 M HN 0.296 nan 8.290 nan 0.000 0.419 70 L N 4.861 126.021 121.223 -0.105 0.000 2.272 70 L HA 0.550 4.894 4.340 0.007 0.000 0.289 70 L C -0.450 176.413 176.870 -0.012 0.000 1.032 70 L CA -0.716 54.090 54.840 -0.058 0.000 0.810 70 L CB 1.206 43.197 42.059 -0.114 0.000 1.205 70 L HN 0.634 nan 8.230 nan 0.000 0.422 71 I N 3.297 123.804 120.570 -0.105 0.000 2.337 71 I HA 0.350 4.525 4.170 0.007 0.000 0.291 71 I C 1.050 176.835 176.117 -0.553 0.000 1.046 71 I CA 0.373 61.448 61.300 -0.374 0.000 1.324 71 I CB 0.911 38.399 38.000 -0.854 0.000 1.409 71 I HN 0.890 nan 8.210 nan 0.000 0.494 72 G N 4.651 113.209 108.800 -0.404 0.000 2.135 72 G HA2 -0.231 3.734 3.960 0.007 0.000 0.183 72 G HA3 -0.231 3.734 3.960 0.007 0.000 0.183 72 G C 0.545 175.314 174.900 -0.218 0.000 1.004 72 G CA -0.026 44.855 45.100 -0.364 0.000 0.677 72 G HN 0.611 nan 8.290 nan 0.000 0.512 73 L N 0.964 122.088 121.223 -0.164 0.000 2.189 73 L HA 0.216 4.560 4.340 0.007 0.000 0.214 73 L C 2.297 179.106 176.870 -0.101 0.000 1.097 73 L CA 3.213 57.978 54.840 -0.125 0.000 0.764 73 L CB -0.321 41.661 42.059 -0.127 0.000 0.900 73 L HN 0.448 nan 8.230 nan 0.000 0.436 74 G N -1.413 107.327 108.800 -0.101 0.000 3.042 74 G HA2 0.284 4.249 3.960 0.007 0.000 0.212 74 G HA3 0.284 4.249 3.960 0.007 0.000 0.212 74 G C 0.764 175.618 174.900 -0.076 0.000 1.166 74 G CA 0.249 45.301 45.100 -0.080 0.000 0.767 74 G HN 0.607 nan 8.290 nan 0.000 0.546 75 G N 0.329 109.077 108.800 -0.088 0.000 2.509 75 G HA2 0.251 4.215 3.960 0.007 0.000 0.269 75 G HA3 0.251 4.215 3.960 0.007 0.000 0.269 75 G C 0.853 175.722 174.900 -0.053 0.000 1.416 75 G CA -0.284 44.773 45.100 -0.071 0.000 1.052 75 G HN 0.092 nan 8.290 nan 0.000 0.542 76 N N 0.243 118.922 118.700 -0.036 0.000 2.058 76 N HA -0.119 4.626 4.740 0.007 0.000 0.191 76 N C 2.116 177.611 175.510 -0.025 0.000 1.037 76 N CA 1.311 54.347 53.050 -0.023 0.000 0.848 76 N CB -0.243 38.241 38.487 -0.004 0.000 1.021 76 N HN 0.384 nan 8.380 nan 0.000 0.422 77 N N 0.229 118.912 118.700 -0.028 0.000 2.058 77 N HA -0.069 4.676 4.740 0.007 0.000 0.191 77 N C 1.873 177.363 175.510 -0.032 0.000 1.037 77 N CA 1.427 54.463 53.050 -0.024 0.000 0.848 77 N CB -1.054 37.416 38.487 -0.029 0.000 1.021 77 N HN 0.320 nan 8.380 nan 0.000 0.422 78 G N 0.684 109.450 108.800 -0.057 0.000 2.476 78 G HA2 -0.291 3.674 3.960 0.007 0.000 0.218 78 G HA3 -0.291 3.674 3.960 0.007 0.000 0.218 78 G C 1.738 176.614 174.900 -0.040 0.000 1.164 78 G CA 1.855 46.919 45.100 -0.061 0.000 0.768 78 G HN 0.530 nan 8.290 nan 0.000 0.560 79 S N -0.329 115.346 115.700 -0.041 0.000 2.406 79 S HA -0.073 4.402 4.470 0.007 0.000 0.228 79 S C 2.220 176.806 174.600 -0.022 0.000 1.020 79 S CA 1.935 60.115 58.200 -0.032 0.000 0.965 79 S CB -0.634 62.541 63.200 -0.043 0.000 0.798 79 S HN 0.265 nan 8.310 nan 0.000 0.488 80 T N 3.091 117.633 114.554 -0.021 0.000 2.904 80 T HA 0.141 4.495 4.350 0.007 0.000 0.267 80 T C 1.718 176.423 174.700 0.009 0.000 1.059 80 T CA 0.879 62.970 62.100 -0.016 0.000 1.137 80 T CB -0.398 68.464 68.868 -0.011 0.000 0.879 80 T HN 0.245 nan 8.240 nan 0.000 0.467 81 L N 1.758 122.994 121.223 0.021 0.000 1.994 81 L HA -0.061 4.283 4.340 0.007 0.000 0.208 81 L C 2.390 179.303 176.870 0.072 0.000 1.071 81 L CA 1.810 56.685 54.840 0.058 0.000 0.745 81 L CB -1.083 41.005 42.059 0.049 0.000 0.892 81 L HN 0.140 nan 8.230 nan 0.000 0.431 82 V N 0.767 120.708 119.914 0.045 0.000 2.343 82 V HA -0.250 3.874 4.120 0.007 0.000 0.247 82 V C 3.031 179.151 176.094 0.044 0.000 1.051 82 V CA 1.564 63.895 62.300 0.052 0.000 1.036 82 V CB -1.226 30.613 31.823 0.027 0.000 0.654 82 V HN 0.590 nan 8.190 nan 0.000 0.451 83 A N 0.815 123.643 122.820 0.014 0.000 1.902 83 A HA -0.226 4.099 4.320 0.007 0.000 0.217 83 A C 2.580 180.150 177.584 -0.023 0.000 1.181 83 A CA 2.404 54.432 52.037 -0.014 0.000 0.623 83 A CB -0.829 18.142 19.000 -0.049 0.000 0.818 83 A HN 0.691 nan 8.150 nan 0.000 0.443 84 S N -0.415 115.281 115.700 -0.007 0.000 2.382 84 S HA -0.120 4.354 4.470 0.007 0.000 0.228 84 S C 1.773 176.382 174.600 0.015 0.000 1.027 84 S CA 1.467 59.654 58.200 -0.022 0.000 0.991 84 S CB -0.923 62.315 63.200 0.062 0.000 0.823 84 S HN 0.248 nan 8.310 nan 0.000 0.469 85 V N 2.183 122.158 119.914 0.102 0.000 2.295 85 V HA -0.097 4.027 4.120 0.007 0.000 0.246 85 V C 2.625 178.750 176.094 0.052 0.000 1.049 85 V CA 1.867 64.235 62.300 0.113 0.000 1.024 85 V CB -0.837 31.057 31.823 0.118 0.000 0.648 85 V HN 0.463 nan 8.190 nan 0.000 0.447 86 L N -0.071 121.196 121.223 0.073 0.000 2.056 86 L HA -0.125 4.219 4.340 0.007 0.000 0.207 86 L C 2.735 179.679 176.870 0.124 0.000 1.078 86 L CA 1.484 56.416 54.840 0.152 0.000 0.749 86 L CB -0.806 41.341 42.059 0.147 0.000 0.901 86 L HN 0.358 nan 8.230 nan 0.000 0.433 87 A N 0.205 123.036 122.820 0.018 0.000 1.877 87 A HA -0.207 4.117 4.320 0.007 0.000 0.216 87 A C 2.116 179.665 177.584 -0.058 0.000 1.186 87 A CA 1.862 53.886 52.037 -0.022 0.000 0.620 87 A CB -0.588 18.355 19.000 -0.095 0.000 0.822 87 A HN 0.447 nan 8.150 nan 0.000 0.443 88 N N -0.417 118.189 118.700 -0.157 0.000 2.080 88 N HA -0.154 4.591 4.740 0.007 0.000 0.189 88 N C 1.868 177.306 175.510 -0.121 0.000 1.036 88 N CA 1.499 54.418 53.050 -0.219 0.000 0.846 88 N CB -0.313 37.870 38.487 -0.507 0.000 1.015 88 N HN 0.609 nan 8.380 nan 0.000 0.423 89 K N 0.705 121.030 120.400 -0.126 0.000 2.089 89 K HA -0.169 4.155 4.320 0.007 0.000 0.210 89 K C 0.819 177.210 176.600 -0.349 0.000 1.048 89 K CA 1.433 57.570 56.287 -0.251 0.000 0.926 89 K CB -0.040 32.236 32.500 -0.373 0.000 0.714 89 K HN 0.365 nan 8.250 nan 0.000 0.448 90 H N 0.386 119.446 119.070 -0.017 0.000 2.505 90 H HA 0.138 4.698 4.556 0.007 0.000 0.289 90 H C -0.287 175.030 175.328 -0.020 0.000 1.052 90 H CA -0.103 55.936 56.048 -0.016 0.000 1.156 90 H CB 0.129 29.882 29.762 -0.015 0.000 1.507 90 H HN 0.275 nan 8.280 nan 0.000 0.548 91 N N 1.049 119.770 118.700 0.035 0.000 2.686 91 N HA -0.157 4.588 4.740 0.007 0.000 0.261 91 N C -0.345 175.189 175.510 0.040 0.000 1.001 91 N CA 0.349 53.408 53.050 0.014 0.000 0.764 91 N CB -1.297 37.192 38.487 0.004 0.000 0.898 91 N HN 0.094 nan 8.380 nan 0.000 0.544 92 V N 1.040 120.990 119.914 0.059 0.000 2.326 92 V HA 0.017 4.141 4.120 0.007 0.000 0.249 92 V C 1.125 177.307 176.094 0.147 0.000 1.114 92 V CA -0.373 61.974 62.300 0.078 0.000 1.028 92 V CB 0.088 31.947 31.823 0.060 0.000 1.170 92 V HN 0.296 nan 8.190 nan 0.000 0.494 93 E N 5.079 125.333 120.200 0.090 0.000 2.373 93 E HA 0.575 4.929 4.350 0.007 0.000 0.263 93 E C -0.616 176.073 176.600 0.148 0.000 1.073 93 E CA -0.546 55.883 56.400 0.049 0.000 0.894 93 E CB 1.006 30.669 29.700 -0.063 0.000 1.008 93 E HN 0.550 nan 8.360 nan 0.000 0.420 94 F N -1.726 118.191 119.950 -0.055 0.000 2.613 94 F HA 0.412 4.943 4.527 0.008 0.000 0.310 94 F C -0.599 175.181 175.800 -0.034 0.000 1.085 94 F CA -1.573 56.400 58.000 -0.046 0.000 0.945 94 F CB 1.315 40.283 39.000 -0.052 0.000 1.298 94 F HN 0.166 nan 8.300 nan 0.000 0.455 95 Q N 1.980 121.846 119.800 0.111 0.000 2.288 95 Q HA 0.502 4.846 4.340 0.007 0.000 0.254 95 Q C -0.232 175.831 176.000 0.105 0.000 0.932 95 Q CA -0.004 55.823 55.803 0.040 0.000 0.902 95 Q CB 1.884 30.654 28.738 0.053 0.000 1.203 95 Q HN 0.977 nan 8.270 nan 0.000 0.415 96 T N -2.584 111.990 114.554 0.034 0.000 2.864 96 T HA 0.349 4.703 4.350 0.007 0.000 0.299 96 T C 0.617 175.336 174.700 0.032 0.000 1.166 96 T CA -0.921 61.220 62.100 0.069 0.000 1.007 96 T CB 1.094 69.999 68.868 0.062 0.000 1.219 96 T HN 0.606 nan 8.240 nan 0.000 0.506 97 K N -0.072 120.352 120.400 0.041 0.000 2.515 97 K HA 0.008 4.332 4.320 0.007 0.000 0.196 97 K C 0.725 177.331 176.600 0.009 0.000 1.038 97 K CA 1.216 57.517 56.287 0.025 0.000 0.967 97 K CB -0.148 32.369 32.500 0.027 0.000 0.780 97 K HN 0.575 nan 8.250 nan 0.000 0.483 98 E N 0.634 120.835 120.200 0.002 0.000 2.476 98 E HA 0.201 4.555 4.350 0.007 0.000 0.196 98 E C 0.226 176.805 176.600 -0.034 0.000 1.029 98 E CA 0.339 56.732 56.400 -0.012 0.000 0.896 98 E CB 1.217 30.912 29.700 -0.009 0.000 1.012 98 E HN 0.540 nan 8.360 nan 0.000 0.475 99 G N -0.580 108.195 108.800 -0.041 0.000 2.483 99 G HA2 -0.197 3.768 3.960 0.007 0.000 0.521 99 G HA3 -0.197 3.768 3.960 0.007 0.000 0.521 99 G C -0.758 174.071 174.900 -0.117 0.000 1.278 99 G CA -0.734 44.328 45.100 -0.063 0.000 0.965 99 G HN 0.016 nan 8.290 nan 0.000 0.504 100 V N 1.484 121.317 119.914 -0.135 0.000 2.555 100 V HA 0.435 4.559 4.120 0.007 0.000 0.286 100 V C 0.697 176.599 176.094 -0.319 0.000 1.044 100 V CA 0.402 62.574 62.300 -0.213 0.000 1.026 100 V CB 1.056 32.789 31.823 -0.149 0.000 0.981 100 V HN 0.667 nan 8.190 nan 0.000 0.480 101 K N 3.889 123.929 120.400 -0.601 0.000 2.259 101 K HA 0.547 4.871 4.320 0.007 0.000 0.249 101 K C -0.964 175.228 176.600 -0.681 0.000 0.942 101 K CA -0.989 54.892 56.287 -0.676 0.000 0.816 101 K CB 1.881 33.861 32.500 -0.865 0.000 1.155 101 K HN 0.466 nan 8.250 nan 0.000 0.428 102 Q N 2.403 121.979 119.800 -0.374 0.000 2.230 102 Q HA 0.334 4.678 4.340 0.007 0.000 0.253 102 Q C -2.211 173.699 176.000 -0.149 0.000 0.919 102 Q CA -2.138 53.535 55.803 -0.217 0.000 0.908 102 Q CB 0.836 29.482 28.738 -0.153 0.000 1.245 102 Q HN 0.428 nan 8.270 nan 0.000 0.437 103 P HA 0.137 nan 4.420 nan 0.000 0.272 103 P C -0.746 176.409 177.300 -0.241 0.000 1.223 103 P CA -0.170 62.904 63.100 -0.042 0.000 0.784 103 P CB 0.775 32.453 31.700 -0.037 0.000 0.923 104 N N -0.551 117.932 118.700 -0.361 0.000 3.106 104 N HA 0.209 4.954 4.740 0.007 0.000 0.253 104 N C -1.454 173.807 175.510 -0.416 0.000 1.506 104 N CA -0.781 52.025 53.050 -0.408 0.000 0.876 104 N CB 0.194 38.325 38.487 -0.594 0.000 1.452 104 N HN 0.257 nan 8.380 nan 0.000 0.542 105 Y N -0.500 119.811 120.300 0.017 0.000 2.774 105 Y HA 0.442 4.997 4.550 0.007 0.000 0.305 105 Y C -0.344 175.692 175.900 0.226 0.000 1.067 105 Y CA -0.893 57.251 58.100 0.072 0.000 1.304 105 Y CB 0.108 38.585 38.460 0.029 0.000 1.209 105 Y HN 0.277 nan 8.280 nan 0.000 0.543 106 F N 1.209 121.220 119.950 0.102 0.000 2.629 106 F HA 0.259 4.790 4.527 0.007 0.000 0.377 106 F C 1.437 177.287 175.800 0.084 0.000 1.101 106 F CA 0.822 58.868 58.000 0.076 0.000 1.301 106 F CB 0.229 39.258 39.000 0.049 0.000 1.062 106 F HN 0.446 nan 8.300 nan 0.000 0.583 107 G N 1.558 110.488 108.800 0.218 0.000 2.213 107 G HA2 -0.219 3.746 3.960 0.007 0.000 0.226 107 G HA3 -0.219 3.746 3.960 0.007 0.000 0.226 107 G C 0.264 175.251 174.900 0.146 0.000 0.992 107 G CA 0.090 45.285 45.100 0.157 0.000 0.632 107 G HN 0.886 nan 8.290 nan 0.000 0.511 108 S N 0.347 116.132 115.700 0.140 0.000 2.457 108 S HA 0.619 5.093 4.470 0.007 0.000 0.289 108 S C 1.517 176.126 174.600 0.014 0.000 1.163 108 S CA 0.439 58.686 58.200 0.078 0.000 1.078 108 S CB 1.003 64.226 63.200 0.037 0.000 0.987 108 S HN 0.538 nan 8.310 nan 0.000 0.482 109 M N 4.703 124.297 119.600 -0.010 0.000 2.156 109 M HA -0.075 4.410 4.480 0.007 0.000 0.264 109 M C 1.995 178.027 176.300 -0.447 0.000 1.067 109 M CA 2.304 57.487 55.300 -0.195 0.000 1.131 109 M CB -0.760 31.696 32.600 -0.241 0.000 1.368 109 M HN 0.866 nan 8.290 nan 0.000 0.416 110 T N -1.805 112.473 114.554 -0.460 0.000 2.951 110 T HA -0.054 4.300 4.350 0.007 0.000 0.268 110 T C 1.647 176.284 174.700 -0.105 0.000 1.073 110 T CA 0.849 62.700 62.100 -0.415 0.000 1.134 110 T CB -0.164 68.551 68.868 -0.255 0.000 0.884 110 T HN 0.446 nan 8.240 nan 0.000 0.479 111 Q N -0.317 119.426 119.800 -0.096 0.000 2.373 111 Q HA 0.283 4.627 4.340 0.007 0.000 0.210 111 Q C 1.760 177.799 176.000 0.064 0.000 0.913 111 Q CA 0.541 56.335 55.803 -0.016 0.000 0.911 111 Q CB 0.035 28.743 28.738 -0.051 0.000 1.040 111 Q HN 0.621 nan 8.270 nan 0.000 0.521 112 C N 0.837 120.166 119.300 0.049 0.000 3.525 112 C HA 0.347 4.811 4.460 0.007 0.000 0.289 112 C C 1.051 176.039 174.990 -0.003 0.000 1.496 112 C CA -0.559 58.490 59.018 0.052 0.000 1.804 112 C CB -0.173 27.620 27.740 0.088 0.000 2.708 112 C HN 0.330 nan 8.230 nan 0.000 0.642 113 S N 0.948 116.651 115.700 0.004 0.000 2.664 113 S HA 0.817 5.292 4.470 0.007 0.000 0.304 113 S C -0.269 174.396 174.600 0.108 0.000 1.099 113 S CA -0.021 58.189 58.200 0.016 0.000 1.003 113 S CB 1.693 64.881 63.200 -0.021 0.000 1.092 113 S HN 0.474 nan 8.310 nan 0.000 0.525 114 T N -0.309 114.316 114.554 0.117 0.000 2.907 114 T HA 0.763 5.117 4.350 0.007 0.000 0.290 114 T C -0.703 174.149 174.700 0.253 0.000 1.066 114 T CA -0.939 61.269 62.100 0.180 0.000 1.012 114 T CB 0.805 69.769 68.868 0.160 0.000 1.184 114 T HN 0.659 nan 8.240 nan 0.000 0.522 115 L N 0.399 121.748 121.223 0.209 0.000 2.371 115 L HA 0.592 4.936 4.340 0.007 0.000 0.262 115 L C -0.251 176.544 176.870 -0.125 0.000 1.006 115 L CA -1.236 53.652 54.840 0.080 0.000 0.818 115 L CB 2.450 44.458 42.059 -0.085 0.000 1.354 115 L HN 0.723 nan 8.230 nan 0.000 0.415 116 K N 1.830 121.974 120.400 -0.427 0.000 2.276 116 K HA 0.338 4.662 4.320 0.007 0.000 0.285 116 K C 0.350 176.737 176.600 -0.354 0.000 1.062 116 K CA -0.327 55.516 56.287 -0.741 0.000 0.918 116 K CB 0.893 32.886 32.500 -0.844 0.000 1.055 116 K HN 0.640 nan 8.250 nan 0.000 0.477 117 L N 2.939 123.997 121.223 -0.275 0.000 2.307 117 L HA 0.192 4.537 4.340 0.007 0.000 0.211 117 L C 1.183 177.967 176.870 -0.143 0.000 1.099 117 L CA 0.677 55.416 54.840 -0.170 0.000 0.816 117 L CB 0.104 42.091 42.059 -0.120 0.000 0.952 117 L HN 1.005 nan 8.230 nan 0.000 0.455 118 G N -0.066 108.637 108.800 -0.161 0.000 2.399 118 G HA2 0.236 4.200 3.960 0.007 0.000 0.256 118 G HA3 0.236 4.200 3.960 0.007 0.000 0.256 118 G C -1.634 173.202 174.900 -0.106 0.000 1.236 118 G CA -0.358 44.672 45.100 -0.117 0.000 0.914 118 G HN 0.012 nan 8.290 nan 0.000 0.482 119 I N -0.855 119.676 120.570 -0.064 0.000 2.797 119 I HA 0.776 4.951 4.170 0.007 0.000 0.307 119 I C -0.311 175.792 176.117 -0.024 0.000 1.033 119 I CA -1.056 60.219 61.300 -0.041 0.000 1.071 119 I CB 2.154 40.138 38.000 -0.026 0.000 1.255 119 I HN 0.641 nan 8.210 nan 0.000 0.445 120 D N 3.536 123.929 120.400 -0.011 0.000 2.507 120 D HA 0.334 4.978 4.640 0.007 0.000 0.280 120 D C 1.115 177.415 176.300 0.000 0.000 1.219 120 D CA -0.233 53.765 54.000 -0.004 0.000 1.085 120 D CB 0.500 41.302 40.800 0.004 0.000 1.134 120 D HN 0.660 nan 8.370 nan 0.000 0.583 121 A N -0.835 121.987 122.820 0.002 0.000 2.067 121 A HA -0.131 4.194 4.320 0.007 0.000 0.219 121 A C 1.619 179.207 177.584 0.007 0.000 1.158 121 A CA 1.021 53.061 52.037 0.004 0.000 0.661 121 A CB -0.565 18.437 19.000 0.004 0.000 0.801 121 A HN 0.502 nan 8.150 nan 0.000 0.452 122 E N -1.384 118.821 120.200 0.008 0.000 2.385 122 E HA 0.180 4.535 4.350 0.007 0.000 0.194 122 E C 1.296 177.903 176.600 0.012 0.000 1.013 122 E CA 0.782 57.189 56.400 0.011 0.000 0.866 122 E CB -0.267 29.440 29.700 0.012 0.000 0.832 122 E HN 0.854 nan 8.360 nan 0.000 0.500 123 G N 1.477 110.283 108.800 0.011 0.000 2.163 123 G HA2 -0.189 3.775 3.960 0.007 0.000 0.213 123 G HA3 -0.189 3.775 3.960 0.007 0.000 0.213 123 G C -0.023 174.884 174.900 0.012 0.000 0.991 123 G CA -0.233 44.874 45.100 0.012 0.000 0.653 123 G HN 0.154 nan 8.290 nan 0.000 0.518 124 N N 1.587 120.295 118.700 0.014 0.000 2.487 124 N HA 0.388 5.132 4.740 0.007 0.000 0.292 124 N C -0.589 174.933 175.510 0.019 0.000 1.108 124 N CA -0.518 52.546 53.050 0.023 0.000 0.956 124 N CB 0.956 39.461 38.487 0.030 0.000 1.176 124 N HN 0.173 nan 8.380 nan 0.000 0.484 125 D N 0.612 121.032 120.400 0.034 0.000 2.455 125 D HA 0.057 4.701 4.640 0.007 0.000 0.241 125 D C -0.056 176.267 176.300 0.037 0.000 1.138 125 D CA 0.308 54.310 54.000 0.003 0.000 0.877 125 D CB 1.003 41.829 40.800 0.043 0.000 1.187 125 D HN 0.037 nan 8.370 nan 0.000 0.451 126 V N 3.009 122.882 119.914 -0.069 0.000 2.409 126 V HA 0.225 4.349 4.120 0.007 0.000 0.291 126 V C -0.668 175.358 176.094 -0.113 0.000 1.020 126 V CA -0.753 61.540 62.300 -0.013 0.000 0.848 126 V CB 0.672 32.477 31.823 -0.030 0.000 0.990 126 V HN 0.359 nan 8.190 nan 0.000 0.430 127 Y N 2.469 122.756 120.300 -0.021 0.000 2.420 127 Y HA 0.805 5.359 4.550 0.007 0.000 0.334 127 Y C 0.420 176.307 175.900 -0.023 0.000 1.094 127 Y CA -0.469 57.617 58.100 -0.024 0.000 1.126 127 Y CB 2.113 40.561 38.460 -0.019 0.000 1.217 127 Y HN 0.727 nan 8.280 nan 0.000 0.462 128 A N 3.327 126.210 122.820 0.106 0.000 2.454 128 A HA 0.762 5.086 4.320 0.007 0.000 0.302 128 A C -3.015 174.605 177.584 0.061 0.000 1.079 128 A CA -2.280 49.789 52.037 0.053 0.000 0.731 128 A CB 1.272 20.266 19.000 -0.009 0.000 1.299 128 A HN 0.473 nan 8.150 nan 0.000 0.413 129 P HA 0.007 nan 4.420 nan 0.000 0.263 129 P C 0.499 177.843 177.300 0.072 0.000 1.175 129 P CA 0.262 63.406 63.100 0.075 0.000 0.761 129 P CB 0.167 31.901 31.700 0.057 0.000 0.794 130 F N 4.087 124.016 119.950 -0.036 0.000 2.161 130 F HA -0.254 4.278 4.527 0.008 0.000 0.300 130 F C 1.498 177.232 175.800 -0.110 0.000 1.089 130 F CA 1.749 59.705 58.000 -0.073 0.000 1.282 130 F CB -0.044 38.915 39.000 -0.069 0.000 1.010 130 F HN 0.311 nan 8.300 nan 0.000 0.485 131 N N -0.272 118.546 118.700 0.196 0.000 2.295 131 N HA -0.002 4.742 4.740 0.007 0.000 0.221 131 N C 0.669 176.171 175.510 -0.014 0.000 1.129 131 N CA 0.658 53.754 53.050 0.075 0.000 0.836 131 N CB -0.589 37.961 38.487 0.104 0.000 1.040 131 N HN 0.293 nan 8.380 nan 0.000 0.494 132 S N -1.230 114.443 115.700 -0.045 0.000 2.523 132 S HA 0.189 4.663 4.470 0.007 0.000 0.217 132 S C 1.297 175.856 174.600 -0.069 0.000 0.996 132 S CA -0.371 57.806 58.200 -0.038 0.000 0.921 132 S CB -0.095 63.095 63.200 -0.017 0.000 0.829 132 S HN 0.062 nan 8.310 nan 0.000 0.495 133 L N 1.192 122.334 121.223 -0.135 0.000 2.049 133 L HA 0.424 4.769 4.340 0.007 0.000 0.203 133 L C 0.717 177.534 176.870 -0.088 0.000 1.074 133 L CA 1.379 56.134 54.840 -0.141 0.000 0.749 133 L CB -0.500 41.414 42.059 -0.242 0.000 0.907 133 L HN 0.363 nan 8.230 nan 0.000 0.439 134 L N -0.189 120.976 121.223 -0.096 0.000 2.354 134 L HA 0.415 4.759 4.340 0.007 0.000 0.264 134 L C -2.307 174.612 176.870 0.081 0.000 1.008 134 L CA -2.007 52.852 54.840 0.031 0.000 0.819 134 L CB 1.899 44.038 42.059 0.133 0.000 1.339 134 L HN -0.117 nan 8.230 nan 0.000 0.420 135 P HA 0.091 nan 4.420 nan 0.000 0.263 135 P C -1.164 176.251 177.300 0.192 0.000 1.195 135 P CA 0.356 63.526 63.100 0.117 0.000 0.762 135 P CB 0.660 32.415 31.700 0.091 0.000 0.799 136 M N 2.281 121.961 119.600 0.135 0.000 2.518 136 M HA 0.289 4.774 4.480 0.007 0.000 0.300 136 M C -0.261 176.105 176.300 0.109 0.000 1.175 136 M CA -1.309 54.089 55.300 0.163 0.000 0.890 136 M CB 2.731 35.384 32.600 0.090 0.000 1.710 136 M HN -0.018 nan 8.290 nan 0.000 0.453 137 V N 1.399 121.393 119.914 0.133 0.000 2.715 137 V HA 0.135 4.259 4.120 0.007 0.000 0.299 137 V C 0.384 176.517 176.094 0.065 0.000 1.054 137 V CA -0.088 62.287 62.300 0.125 0.000 1.077 137 V CB 1.317 33.260 31.823 0.199 0.000 0.972 137 V HN 0.910 nan 8.190 nan 0.000 0.484 138 S N 5.845 121.537 115.700 -0.014 0.000 2.585 138 S HA 0.399 4.874 4.470 0.007 0.000 0.277 138 S C -1.181 173.131 174.600 -0.479 0.000 1.241 138 S CA -1.465 56.626 58.200 -0.182 0.000 1.041 138 S CB 1.506 64.632 63.200 -0.123 0.000 0.987 138 S HN 0.640 nan 8.310 nan 0.000 0.512 139 P HA -0.072 nan 4.420 nan 0.000 0.222 139 P C 0.527 177.307 177.300 -0.866 0.000 1.147 139 P CA 1.110 63.152 63.100 -1.763 0.000 0.790 139 P CB -0.264 30.605 31.700 -1.384 0.000 0.780 140 N N -0.087 118.392 118.700 -0.369 0.000 2.453 140 N HA -0.081 4.663 4.740 0.007 0.000 0.183 140 N C 0.645 176.099 175.510 -0.093 0.000 1.041 140 N CA 0.515 53.484 53.050 -0.133 0.000 0.900 140 N CB -0.187 38.262 38.487 -0.062 0.000 0.961 140 N HN 0.142 nan 8.380 nan 0.000 0.443 141 D N -0.177 120.175 120.400 -0.080 0.000 2.388 141 D HA 0.065 4.710 4.640 0.007 0.000 0.221 141 D C -0.376 176.078 176.300 0.257 0.000 1.133 141 D CA 0.007 54.047 54.000 0.065 0.000 0.831 141 D CB 0.066 40.905 40.800 0.065 0.000 0.962 141 D HN 0.216 nan 8.370 nan 0.000 0.502 142 F N 0.957 120.915 119.950 0.013 0.000 2.412 142 F HA 0.218 4.750 4.527 0.007 0.000 0.348 142 F C 0.682 176.515 175.800 0.055 0.000 1.102 142 F CA -0.685 57.334 58.000 0.031 0.000 1.196 142 F CB 1.550 40.562 39.000 0.020 0.000 1.144 142 F HN -0.347 nan 8.300 nan 0.000 0.541 143 V N 5.125 125.191 119.914 0.254 0.000 2.326 143 V HA 0.227 4.351 4.120 0.007 0.000 0.281 143 V C -0.267 176.006 176.094 0.298 0.000 1.015 143 V CA -0.619 61.814 62.300 0.222 0.000 0.823 143 V CB 1.223 33.126 31.823 0.134 0.000 1.009 143 V HN 0.424 nan 8.190 nan 0.000 0.436 144 V N 3.899 123.934 119.914 0.202 0.000 2.427 144 V HA 0.767 4.892 4.120 0.007 0.000 0.286 144 V C 0.267 176.328 176.094 -0.056 0.000 1.034 144 V CA 0.055 62.395 62.300 0.067 0.000 0.893 144 V CB 1.524 33.375 31.823 0.046 0.000 0.982 144 V HN 0.858 nan 8.190 nan 0.000 0.452 145 S N 2.213 117.702 115.700 -0.352 0.000 2.998 145 S HA 1.002 5.476 4.470 0.007 0.000 0.321 145 S C -0.232 174.018 174.600 -0.583 0.000 1.171 145 S CA 0.280 58.169 58.200 -0.519 0.000 0.882 145 S CB 1.691 64.341 63.200 -0.915 0.000 1.301 145 S HN 1.840 nan 8.310 nan 0.000 0.629 146 G N -0.460 107.892 108.800 -0.746 0.000 2.357 146 G HA2 0.201 4.166 3.960 0.007 0.000 0.289 146 G HA3 0.201 4.166 3.960 0.007 0.000 0.289 146 G C -1.998 172.534 174.900 -0.612 0.000 1.302 146 G CA -0.536 44.126 45.100 -0.730 0.000 0.936 146 G HN 0.600 nan 8.290 nan 0.000 0.513 147 W N -0.245 120.972 121.300 -0.139 0.000 2.850 147 W HA 0.751 5.416 4.660 0.008 0.000 0.349 147 W C -0.813 175.601 176.519 -0.176 0.000 1.133 147 W CA -0.278 57.009 57.345 -0.098 0.000 1.117 147 W CB 2.347 31.822 29.460 0.024 0.000 1.442 147 W HN 0.655 nan 8.180 nan 0.000 0.575 148 D N 0.379 120.845 120.400 0.111 0.000 2.734 148 D HA 0.098 4.743 4.640 0.007 0.000 0.224 148 D C 0.364 176.650 176.300 -0.023 0.000 1.222 148 D CA -0.421 53.558 54.000 -0.034 0.000 0.761 148 D CB 1.827 42.586 40.800 -0.068 0.000 1.569 148 D HN 0.391 nan 8.370 nan 0.000 0.477 149 I N -0.005 120.516 120.570 -0.083 0.000 3.176 149 I HA 0.143 4.318 4.170 0.007 0.000 0.275 149 I C 0.530 176.583 176.117 -0.107 0.000 1.298 149 I CA 0.280 61.519 61.300 -0.102 0.000 1.445 149 I CB -0.050 37.819 38.000 -0.218 0.000 1.075 149 I HN 0.048 nan 8.210 nan 0.000 0.482 150 N N 2.836 121.483 118.700 -0.089 0.000 2.362 150 N HA 0.086 4.830 4.740 0.007 0.000 0.298 150 N C 0.051 175.535 175.510 -0.044 0.000 1.048 150 N CA -0.344 52.664 53.050 -0.070 0.000 0.858 150 N CB 1.233 39.676 38.487 -0.073 0.000 1.218 150 N HN 0.245 nan 8.380 nan 0.000 0.488 151 N N 2.248 120.930 118.700 -0.030 0.000 2.383 151 N HA 0.039 4.783 4.740 0.007 0.000 0.192 151 N C 0.148 175.648 175.510 -0.017 0.000 1.141 151 N CA -0.347 52.693 53.050 -0.018 0.000 0.851 151 N CB 0.000 38.483 38.487 -0.007 0.000 0.976 151 N HN 0.449 nan 8.380 nan 0.000 0.465 152 A N 1.054 123.861 122.820 -0.022 0.000 2.540 152 A HA 0.168 4.492 4.320 0.007 0.000 0.239 152 A C 0.197 177.774 177.584 -0.012 0.000 1.061 152 A CA -0.180 51.847 52.037 -0.016 0.000 0.758 152 A CB -0.312 18.672 19.000 -0.026 0.000 0.991 152 A HN 0.630 nan 8.150 nan 0.000 0.502 153 D N 1.303 121.708 120.400 0.009 0.000 2.361 153 D HA 0.112 4.756 4.640 0.007 0.000 0.239 153 D C 0.783 177.096 176.300 0.020 0.000 1.200 153 D CA -0.461 53.551 54.000 0.020 0.000 0.915 153 D CB 0.290 41.118 40.800 0.047 0.000 1.170 153 D HN 0.318 nan 8.370 nan 0.000 0.444 154 L N -0.289 120.948 121.223 0.024 0.000 2.456 154 L HA -0.115 4.230 4.340 0.007 0.000 0.224 154 L C 1.644 178.543 176.870 0.048 0.000 1.148 154 L CA 0.632 55.481 54.840 0.016 0.000 0.825 154 L CB -0.617 41.447 42.059 0.007 0.000 0.937 154 L HN 0.523 nan 8.230 nan 0.000 0.450 155 Y N 1.309 121.588 120.300 -0.034 0.000 2.176 155 Y HA -0.177 4.378 4.550 0.009 0.000 0.291 155 Y C 2.381 178.265 175.900 -0.026 0.000 1.122 155 Y CA 1.392 59.471 58.100 -0.036 0.000 1.128 155 Y CB -0.134 38.305 38.460 -0.035 0.000 1.005 155 Y HN 0.134 nan 8.280 nan 0.000 0.509 156 E N 0.276 120.393 120.200 -0.139 0.000 2.118 156 E HA -0.212 4.142 4.350 0.007 0.000 0.195 156 E C 2.338 178.834 176.600 -0.173 0.000 0.992 156 E CA 1.081 57.358 56.400 -0.205 0.000 0.804 156 E CB -0.329 29.340 29.700 -0.052 0.000 0.741 156 E HN 0.577 nan 8.360 nan 0.000 0.458 157 A N 1.093 123.850 122.820 -0.106 0.000 1.908 157 A HA -0.226 4.098 4.320 0.007 0.000 0.218 157 A C 2.154 179.675 177.584 -0.105 0.000 1.181 157 A CA 1.412 53.398 52.037 -0.085 0.000 0.627 157 A CB -0.468 18.496 19.000 -0.059 0.000 0.818 157 A HN 0.175 nan 8.150 nan 0.000 0.445 158 M N -0.865 118.656 119.600 -0.131 0.000 2.065 158 M HA -0.266 4.218 4.480 0.007 0.000 0.259 158 M C 2.548 178.754 176.300 -0.158 0.000 1.069 158 M CA 2.019 57.241 55.300 -0.131 0.000 1.110 158 M CB -0.374 32.147 32.600 -0.131 0.000 1.328 158 M HN 0.539 nan 8.290 nan 0.000 0.405 159 Q N -0.789 118.853 119.800 -0.262 0.000 2.061 159 Q HA -0.253 4.091 4.340 0.007 0.000 0.204 159 Q C 2.058 177.987 176.000 -0.118 0.000 0.984 159 Q CA 1.760 57.437 55.803 -0.210 0.000 0.846 159 Q CB -0.417 28.136 28.738 -0.309 0.000 0.902 159 Q HN 0.491 nan 8.270 nan 0.000 0.421 160 R N 0.456 120.888 120.500 -0.114 0.000 2.091 160 R HA -0.135 4.209 4.340 0.007 0.000 0.238 160 R C 2.205 178.478 176.300 -0.045 0.000 1.136 160 R CA 1.759 57.819 56.100 -0.067 0.000 0.959 160 R CB -0.091 30.173 30.300 -0.060 0.000 0.856 160 R HN 0.069 nan 8.270 nan 0.000 0.437 161 S N 0.631 116.300 115.700 -0.051 0.000 2.402 161 S HA -0.107 4.368 4.470 0.007 0.000 0.229 161 S C 0.177 174.763 174.600 -0.024 0.000 1.021 161 S CA 1.093 59.274 58.200 -0.031 0.000 0.974 161 S CB -0.029 63.149 63.200 -0.037 0.000 0.800 161 S HN 0.448 nan 8.310 nan 0.000 0.484 162 Q N -0.687 119.094 119.800 -0.032 0.000 2.453 162 Q HA -0.161 4.184 4.340 0.007 0.000 0.294 162 Q C 0.450 176.443 176.000 -0.013 0.000 1.295 162 Q CA 0.332 56.124 55.803 -0.018 0.000 0.853 162 Q CB -2.049 26.682 28.738 -0.013 0.000 1.193 162 Q HN 0.388 nan 8.270 nan 0.000 0.461 163 V N -0.973 118.927 119.914 -0.022 0.000 2.672 163 V HA 0.074 4.199 4.120 0.007 0.000 0.242 163 V C 1.059 177.135 176.094 -0.030 0.000 1.059 163 V CA 1.042 63.330 62.300 -0.020 0.000 1.081 163 V CB 0.225 32.034 31.823 -0.023 0.000 0.752 163 V HN 0.296 nan 8.190 nan 0.000 0.472 164 L N 0.136 121.328 121.223 -0.051 0.000 2.360 164 L HA 0.417 4.761 4.340 0.007 0.000 0.271 164 L C 0.308 177.143 176.870 -0.058 0.000 1.057 164 L CA -0.708 54.080 54.840 -0.088 0.000 0.803 164 L CB 0.743 42.714 42.059 -0.147 0.000 1.207 164 L HN 0.106 nan 8.230 nan 0.000 0.445 165 E N 0.727 120.877 120.200 -0.084 0.000 2.529 165 E HA -0.167 4.187 4.350 0.007 0.000 0.259 165 E C 0.371 176.983 176.600 0.020 0.000 0.966 165 E CA 0.501 56.904 56.400 0.006 0.000 0.937 165 E CB 0.459 30.186 29.700 0.044 0.000 0.923 165 E HN 0.438 nan 8.360 nan 0.000 0.468 166 Y N 4.133 124.429 120.300 -0.006 0.000 2.102 166 Y HA -0.329 4.225 4.550 0.007 0.000 0.280 166 Y C 1.849 177.764 175.900 0.024 0.000 1.178 166 Y CA 2.642 60.746 58.100 0.006 0.000 1.146 166 Y CB -0.056 38.414 38.460 0.017 0.000 0.968 166 Y HN 0.633 nan 8.280 nan 0.000 0.504 167 D N -0.554 119.819 120.400 -0.044 0.000 2.144 167 D HA -0.181 4.464 4.640 0.007 0.000 0.199 167 D C 2.059 178.292 176.300 -0.111 0.000 0.984 167 D CA 1.148 55.090 54.000 -0.097 0.000 0.834 167 D CB -0.321 40.530 40.800 0.085 0.000 0.955 167 D HN 0.373 nan 8.370 nan 0.000 0.465 168 L N 0.432 121.581 121.223 -0.123 0.000 2.093 168 L HA -0.072 4.273 4.340 0.007 0.000 0.208 168 L C 2.047 178.800 176.870 -0.194 0.000 1.085 168 L CA 1.624 56.320 54.840 -0.240 0.000 0.755 168 L CB -0.623 41.038 42.059 -0.663 0.000 0.904 168 L HN 0.084 nan 8.230 nan 0.000 0.435 169 Q N -1.049 118.640 119.800 -0.185 0.000 2.084 169 Q HA -0.222 4.123 4.340 0.007 0.000 0.202 169 Q C 2.131 178.101 176.000 -0.051 0.000 0.978 169 Q CA 1.622 57.368 55.803 -0.094 0.000 0.844 169 Q CB -0.140 28.547 28.738 -0.084 0.000 0.898 169 Q HN 0.574 nan 8.270 nan 0.000 0.426 170 Q N 0.263 119.930 119.800 -0.222 0.000 2.119 170 Q HA -0.083 4.261 4.340 0.007 0.000 0.201 170 Q C 1.887 177.796 176.000 -0.152 0.000 0.972 170 Q CA 1.144 56.819 55.803 -0.214 0.000 0.847 170 Q CB -0.146 28.372 28.738 -0.366 0.000 0.903 170 Q HN 0.365 nan 8.270 nan 0.000 0.433 171 R N 0.074 120.501 120.500 -0.122 0.000 2.189 171 R HA 0.039 4.384 4.340 0.007 0.000 0.223 171 R C 1.913 178.160 176.300 -0.087 0.000 1.092 171 R CA 0.603 56.652 56.100 -0.085 0.000 0.989 171 R CB -0.003 30.273 30.300 -0.041 0.000 0.876 171 R HN 0.210 nan 8.270 nan 0.000 0.457 172 L N 0.194 121.368 121.223 -0.082 0.000 2.607 172 L HA 0.094 4.438 4.340 0.007 0.000 0.228 172 L C 2.214 179.042 176.870 -0.071 0.000 1.123 172 L CA 0.050 54.852 54.840 -0.062 0.000 0.890 172 L CB -0.065 41.971 42.059 -0.038 0.000 1.103 172 L HN 0.063 nan 8.230 nan 0.000 0.468 173 K N 1.512 121.825 120.400 -0.144 0.000 2.015 173 K HA -0.270 4.054 4.320 0.007 0.000 0.216 173 K C 2.141 178.542 176.600 -0.330 0.000 1.052 173 K CA 1.968 58.013 56.287 -0.403 0.000 0.937 173 K CB -0.105 31.987 32.500 -0.679 0.000 0.719 173 K HN 0.279 nan 8.250 nan 0.000 0.446 174 A N 1.241 123.919 122.820 -0.237 0.000 1.908 174 A HA -0.217 4.107 4.320 0.007 0.000 0.218 174 A C 1.974 179.485 177.584 -0.122 0.000 1.181 174 A CA 1.982 53.915 52.037 -0.173 0.000 0.627 174 A CB -0.410 18.506 19.000 -0.140 0.000 0.818 174 A HN 0.369 nan 8.150 nan 0.000 0.445 175 K N -1.275 119.063 120.400 -0.104 0.000 2.076 175 K HA 0.037 4.362 4.320 0.007 0.000 0.204 175 K C 2.074 178.655 176.600 -0.032 0.000 1.051 175 K CA 1.148 57.393 56.287 -0.070 0.000 0.949 175 K CB -0.246 32.207 32.500 -0.078 0.000 0.726 175 K HN 0.370 nan 8.250 nan 0.000 0.443 176 M N 0.943 120.534 119.600 -0.014 0.000 2.213 176 M HA -0.093 4.391 4.480 0.007 0.000 0.263 176 M C 2.115 178.443 176.300 0.048 0.000 1.062 176 M CA 1.360 56.681 55.300 0.035 0.000 1.105 176 M CB -0.823 31.832 32.600 0.093 0.000 1.385 176 M HN -0.006 nan 8.290 nan 0.000 0.417 177 S N 1.123 116.832 115.700 0.016 0.000 2.383 177 S HA -0.054 4.420 4.470 0.007 0.000 0.229 177 S C 1.947 176.551 174.600 0.006 0.000 1.030 177 S CA 0.953 59.165 58.200 0.020 0.000 1.002 177 S CB -0.363 62.798 63.200 -0.065 0.000 0.829 177 S HN 0.462 nan 8.310 nan 0.000 0.467 178 L N 1.313 122.529 121.223 -0.011 0.000 2.362 178 L HA 0.005 4.350 4.340 0.007 0.000 0.219 178 L C 0.195 177.064 176.870 -0.001 0.000 1.134 178 L CA 0.340 55.175 54.840 -0.009 0.000 0.807 178 L CB -0.531 41.519 42.059 -0.015 0.000 0.927 178 L HN 0.110 nan 8.230 nan 0.000 0.447 179 V N 1.023 120.939 119.914 0.003 0.000 2.385 179 V HA 0.211 4.336 4.120 0.007 0.000 0.269 179 V C 0.063 176.149 176.094 -0.013 0.000 1.043 179 V CA -0.452 61.845 62.300 -0.005 0.000 0.906 179 V CB 1.113 32.935 31.823 -0.002 0.000 0.995 179 V HN 0.143 nan 8.190 nan 0.000 0.467 180 K N 6.261 126.644 120.400 -0.028 0.000 2.378 180 K HA 0.616 4.941 4.320 0.007 0.000 0.252 180 K C -2.875 173.687 176.600 -0.064 0.000 0.931 180 K CA -1.919 54.347 56.287 -0.033 0.000 0.794 180 K CB 2.451 34.939 32.500 -0.020 0.000 1.181 180 K HN 0.373 nan 8.250 nan 0.000 0.425 181 P HA 0.110 nan 4.420 nan 0.000 0.271 181 P C -0.769 176.488 177.300 -0.070 0.000 1.216 181 P CA -0.294 62.752 63.100 -0.091 0.000 0.776 181 P CB 0.545 32.207 31.700 -0.062 0.000 0.881 182 L N 4.481 125.632 121.223 -0.120 0.000 2.436 182 L HA 0.309 4.654 4.340 0.007 0.000 0.265 182 L C -1.723 175.220 176.870 0.121 0.000 1.168 182 L CA -1.975 52.837 54.840 -0.048 0.000 0.815 182 L CB -0.053 41.882 42.059 -0.206 0.000 1.109 182 L HN 0.276 nan 8.230 nan 0.000 0.462 183 P HA 0.027 nan 4.420 nan 0.000 0.270 183 P C -0.674 176.789 177.300 0.272 0.000 1.223 183 P CA -0.110 63.080 63.100 0.149 0.000 0.785 183 P CB 1.491 33.253 31.700 0.104 0.000 0.923 184 S N 0.624 116.436 115.700 0.188 0.000 2.841 184 S HA 0.601 5.076 4.470 0.007 0.000 0.318 184 S C -0.474 174.167 174.600 0.068 0.000 1.127 184 S CA -0.978 57.343 58.200 0.201 0.000 0.883 184 S CB 0.589 63.902 63.200 0.188 0.000 1.271 184 S HN 0.282 nan 8.310 nan 0.000 0.567 185 I N 2.647 123.243 120.570 0.044 0.000 2.315 185 I HA 0.313 4.487 4.170 0.007 0.000 0.291 185 I C -1.357 174.723 176.117 -0.062 0.000 1.006 185 I CA -0.466 60.739 61.300 -0.158 0.000 1.265 185 I CB 1.020 38.787 38.000 -0.388 0.000 1.387 185 I HN 0.536 nan 8.210 nan 0.000 0.475 186 Y N 8.104 128.317 120.300 -0.146 0.000 2.464 186 Y HA 0.381 4.934 4.550 0.005 0.000 0.326 186 Y C -1.365 174.652 175.900 0.196 0.000 0.969 186 Y CA -1.279 56.814 58.100 -0.012 0.000 1.270 186 Y CB 0.499 38.977 38.460 0.029 0.000 1.103 186 Y HN 0.366 nan 8.280 nan 0.000 0.491 187 Y N 9.037 129.241 120.300 -0.159 0.000 2.717 187 Y HA 0.218 4.772 4.550 0.006 0.000 0.329 187 Y C -1.521 174.244 175.900 -0.224 0.000 1.017 187 Y CA -2.507 55.508 58.100 -0.142 0.000 1.275 187 Y CB 0.907 39.418 38.460 0.086 0.000 1.109 187 Y HN 0.556 nan 8.280 nan 0.000 0.511 188 P HA -0.340 nan 4.420 nan 0.000 0.219 188 P C 1.345 178.621 177.300 -0.040 0.000 1.161 188 P CA 1.762 64.615 63.100 -0.413 0.000 0.909 188 P CB 0.269 31.778 31.700 -0.318 0.000 0.793 189 D N -1.949 118.441 120.400 -0.017 0.000 2.384 189 D HA -0.136 4.508 4.640 0.007 0.000 0.222 189 D C 0.925 177.116 176.300 -0.182 0.000 0.976 189 D CA 0.652 54.589 54.000 -0.106 0.000 0.915 189 D CB -0.215 40.458 40.800 -0.211 0.000 0.896 189 D HN 0.178 nan 8.370 nan 0.000 0.523 190 F N 0.511 120.492 119.950 0.052 0.000 2.765 190 F HA 0.244 4.777 4.527 0.010 0.000 0.302 190 F C 1.116 176.969 175.800 0.087 0.000 1.111 190 F CA 0.075 58.120 58.000 0.076 0.000 1.359 190 F CB 0.184 39.246 39.000 0.104 0.000 1.097 190 F HN -0.054 nan 8.300 nan 0.000 0.577 191 I N -3.962 116.734 120.570 0.210 0.000 3.354 191 I HA 0.774 4.948 4.170 0.007 0.000 0.316 191 I C -0.326 175.845 176.117 0.090 0.000 1.182 191 I CA -2.008 59.392 61.300 0.166 0.000 0.942 191 I CB 1.153 39.280 38.000 0.213 0.000 1.299 191 I HN -0.313 nan 8.210 nan 0.000 0.473 192 A N 1.437 124.280 122.820 0.040 0.000 2.524 192 A HA 0.498 4.823 4.320 0.007 0.000 0.250 192 A C 1.429 178.985 177.584 -0.046 0.000 1.078 192 A CA 0.447 52.462 52.037 -0.036 0.000 0.761 192 A CB 0.184 19.112 19.000 -0.120 0.000 1.012 192 A HN 1.210 nan 8.150 nan 0.000 0.500 193 A N 3.358 126.152 122.820 -0.043 0.000 1.909 193 A HA -0.304 4.020 4.320 0.007 0.000 0.221 193 A C 2.011 179.562 177.584 -0.055 0.000 1.223 193 A CA 2.201 54.225 52.037 -0.022 0.000 0.658 193 A CB -0.948 18.037 19.000 -0.026 0.000 0.831 193 A HN 1.120 nan 8.150 nan 0.000 0.462 194 N N -0.359 118.234 118.700 -0.178 0.000 2.405 194 N HA -0.190 4.555 4.740 0.007 0.000 0.189 194 N C 0.135 175.541 175.510 -0.172 0.000 1.021 194 N CA 1.206 54.112 53.050 -0.239 0.000 0.891 194 N CB -0.475 37.602 38.487 -0.685 0.000 0.955 194 N HN 0.538 nan 8.380 nan 0.000 0.443 195 Q N 0.860 120.576 119.800 -0.141 0.000 2.938 195 Q HA 0.110 4.454 4.340 0.007 0.000 0.343 195 Q C 0.102 176.059 176.000 -0.071 0.000 1.185 195 Q CA 0.072 55.814 55.803 -0.102 0.000 0.939 195 Q CB 0.327 29.022 28.738 -0.072 0.000 1.480 195 Q HN 0.482 nan 8.270 nan 0.000 0.442 196 D N 1.230 121.612 120.400 -0.030 0.000 2.799 196 D HA -0.100 4.544 4.640 0.007 0.000 0.267 196 D C 0.764 177.040 176.300 -0.040 0.000 1.468 196 D CA 0.548 54.565 54.000 0.030 0.000 1.077 196 D CB 0.546 41.394 40.800 0.078 0.000 1.065 196 D HN 0.200 nan 8.370 nan 0.000 0.359 197 E N 1.078 121.274 120.200 -0.006 0.000 2.501 197 E HA -0.155 4.199 4.350 0.007 0.000 0.203 197 E C 1.746 178.322 176.600 -0.040 0.000 1.072 197 E CA 0.508 56.902 56.400 -0.009 0.000 0.885 197 E CB -0.745 28.962 29.700 0.012 0.000 0.813 197 E HN 0.270 nan 8.360 nan 0.000 0.556 198 R N 0.678 121.129 120.500 -0.081 0.000 2.173 198 R HA 0.232 4.577 4.340 0.007 0.000 0.208 198 R C 0.344 176.553 176.300 -0.152 0.000 1.035 198 R CA 0.677 56.720 56.100 -0.095 0.000 1.004 198 R CB 0.099 30.340 30.300 -0.098 0.000 0.917 198 R HN 0.164 nan 8.270 nan 0.000 0.462 199 A N 2.905 125.578 122.820 -0.245 0.000 2.906 199 A HA 0.052 4.377 4.320 0.007 0.000 0.289 199 A C -0.238 177.266 177.584 -0.133 0.000 1.675 199 A CA -0.427 51.419 52.037 -0.318 0.000 1.372 199 A CB -0.417 18.132 19.000 -0.751 0.000 1.091 199 A HN 0.584 nan 8.150 nan 0.000 0.579 200 N N 0.867 119.518 118.700 -0.082 0.000 2.235 200 N HA 0.013 4.757 4.740 0.007 0.000 0.231 200 N C -0.445 175.057 175.510 -0.012 0.000 1.177 200 N CA -0.187 52.846 53.050 -0.029 0.000 0.874 200 N CB -0.077 38.397 38.487 -0.022 0.000 1.097 200 N HN 0.594 nan 8.380 nan 0.000 0.518 201 N N 0.249 118.938 118.700 -0.019 0.000 2.726 201 N HA 0.251 4.996 4.740 0.007 0.000 0.253 201 N C -1.521 174.007 175.510 0.031 0.000 1.530 201 N CA -0.391 52.664 53.050 0.008 0.000 0.772 201 N CB 0.416 38.903 38.487 0.001 0.000 1.220 201 N HN 0.084 nan 8.380 nan 0.000 0.508 202 C N 1.684 121.012 119.300 0.046 0.000 2.455 202 C HA 0.415 4.880 4.460 0.007 0.000 0.320 202 C C 1.981 177.001 174.990 0.050 0.000 1.226 202 C CA -0.830 58.225 59.018 0.063 0.000 1.569 202 C CB 0.449 28.251 27.740 0.104 0.000 2.200 202 C HN 0.679 nan 8.230 nan 0.000 0.491 203 I N 0.848 121.433 120.570 0.025 0.000 2.703 203 I HA 0.046 4.220 4.170 0.007 0.000 0.259 203 I C 1.028 177.142 176.117 -0.005 0.000 1.151 203 I CA 0.680 61.993 61.300 0.022 0.000 1.470 203 I CB -0.360 37.653 38.000 0.021 0.000 1.112 203 I HN 0.726 nan 8.210 nan 0.000 0.437 204 N N 4.356 122.980 118.700 -0.128 0.000 2.498 204 N HA 0.219 4.964 4.740 0.007 0.000 0.277 204 N C -0.883 174.655 175.510 0.047 0.000 1.208 204 N CA 0.293 53.235 53.050 -0.181 0.000 1.029 204 N CB 0.483 38.654 38.487 -0.527 0.000 1.403 204 N HN 0.484 nan 8.380 nan 0.000 0.500 205 L N 0.700 121.986 121.223 0.106 0.000 2.371 205 L HA 0.413 4.757 4.340 0.007 0.000 0.262 205 L C -0.232 176.702 176.870 0.106 0.000 1.006 205 L CA -1.247 53.651 54.840 0.098 0.000 0.818 205 L CB 1.917 44.022 42.059 0.077 0.000 1.354 205 L HN 0.356 nan 8.230 nan 0.000 0.415 206 D N -0.594 119.855 120.400 0.082 0.000 2.466 206 D HA 0.094 4.738 4.640 0.007 0.000 0.262 206 D C 0.571 176.904 176.300 0.055 0.000 1.177 206 D CA -0.582 53.458 54.000 0.068 0.000 1.035 206 D CB 0.474 41.306 40.800 0.053 0.000 1.105 206 D HN 0.531 nan 8.370 nan 0.000 0.551 207 E N -0.381 119.845 120.200 0.044 0.000 2.520 207 E HA -0.187 4.167 4.350 0.007 0.000 0.201 207 E C 0.699 177.318 176.600 0.033 0.000 1.122 207 E CA 0.686 57.108 56.400 0.037 0.000 0.896 207 E CB -0.287 29.431 29.700 0.030 0.000 0.891 207 E HN 0.667 nan 8.360 nan 0.000 0.533 208 K N -0.384 120.037 120.400 0.035 0.000 2.425 208 K HA 0.160 4.484 4.320 0.007 0.000 0.201 208 K C 0.891 177.511 176.600 0.035 0.000 1.128 208 K CA 0.657 56.963 56.287 0.031 0.000 1.000 208 K CB 0.374 32.891 32.500 0.028 0.000 0.961 208 K HN 0.178 nan 8.250 nan 0.000 0.555 209 G N 1.084 109.909 108.800 0.041 0.000 2.176 209 G HA2 -0.197 3.767 3.960 0.007 0.000 0.232 209 G HA3 -0.197 3.767 3.960 0.007 0.000 0.232 209 G C -0.551 174.380 174.900 0.051 0.000 0.986 209 G CA -0.218 44.909 45.100 0.045 0.000 0.643 209 G HN 0.304 nan 8.290 nan 0.000 0.522 210 N N 0.026 118.757 118.700 0.052 0.000 2.508 210 N HA 0.435 5.180 4.740 0.007 0.000 0.285 210 N C 0.447 175.999 175.510 0.070 0.000 1.144 210 N CA -0.370 52.715 53.050 0.057 0.000 0.978 210 N CB 2.015 40.530 38.487 0.047 0.000 1.180 210 N HN 0.011 nan 8.380 nan 0.000 0.484 211 V N 1.255 121.219 119.914 0.083 0.000 2.493 211 V HA 0.041 4.166 4.120 0.007 0.000 0.292 211 V C 0.881 177.015 176.094 0.068 0.000 1.016 211 V CA 0.685 63.044 62.300 0.098 0.000 1.097 211 V CB 0.643 32.553 31.823 0.145 0.000 0.947 211 V HN 0.675 nan 8.190 nan 0.000 0.479 212 T N 2.467 117.069 114.554 0.081 0.000 2.906 212 T HA 0.457 4.811 4.350 0.007 0.000 0.295 212 T C 0.627 175.371 174.700 0.073 0.000 1.075 212 T CA 0.127 62.264 62.100 0.063 0.000 1.005 212 T CB 1.928 70.841 68.868 0.076 0.000 1.136 212 T HN 0.800 nan 8.240 nan 0.000 0.498 213 T N 0.013 114.541 114.554 -0.042 0.000 3.092 213 T HA 0.316 4.670 4.350 0.007 0.000 0.258 213 T C 0.640 175.271 174.700 -0.115 0.000 1.031 213 T CA -0.411 61.534 62.100 -0.257 0.000 0.925 213 T CB -0.095 68.520 68.868 -0.421 0.000 1.036 213 T HN 0.555 nan 8.240 nan 0.000 0.544 214 R N 0.900 121.407 120.500 0.011 0.000 2.349 214 R HA 0.507 4.852 4.340 0.007 0.000 0.299 214 R C 0.719 177.013 176.300 -0.010 0.000 1.027 214 R CA 0.576 56.673 56.100 -0.004 0.000 0.958 214 R CB 0.188 30.488 30.300 0.001 0.000 1.047 214 R HN 0.378 nan 8.270 nan 0.000 0.468 215 G N 3.454 112.198 108.800 -0.095 0.000 2.165 215 G HA2 -0.239 3.725 3.960 0.007 0.000 0.226 215 G HA3 -0.239 3.725 3.960 0.007 0.000 0.226 215 G C 0.470 175.026 174.900 -0.574 0.000 1.035 215 G CA 0.281 45.254 45.100 -0.211 0.000 0.744 215 G HN 0.771 nan 8.290 nan 0.000 0.501 216 K N -1.075 119.130 120.400 -0.324 0.000 2.152 216 K HA -0.126 4.199 4.320 0.007 0.000 0.206 216 K C 1.979 178.495 176.600 -0.140 0.000 1.048 216 K CA 1.412 57.583 56.287 -0.194 0.000 0.933 216 K CB -0.063 32.498 32.500 0.102 0.000 0.721 216 K HN 0.656 nan 8.250 nan 0.000 0.447 217 W N 2.082 123.261 121.300 -0.202 0.000 2.402 217 W HA -0.137 4.527 4.660 0.007 0.000 0.286 217 W C 1.221 177.657 176.519 -0.138 0.000 1.221 217 W CA 1.345 58.611 57.345 -0.131 0.000 1.257 217 W CB -0.024 29.379 29.460 -0.096 0.000 1.120 217 W HN 0.052 nan 8.180 nan 0.000 0.551 218 T N -0.066 114.410 114.554 -0.131 0.000 2.821 218 T HA -0.195 4.160 4.350 0.007 0.000 0.267 218 T C 1.348 175.971 174.700 -0.128 0.000 1.046 218 T CA 1.634 63.659 62.100 -0.125 0.000 1.139 218 T CB -0.492 68.327 68.868 -0.083 0.000 0.871 218 T HN 0.134 nan 8.240 nan 0.000 0.454 219 H N 0.902 119.911 119.070 -0.103 0.000 2.326 219 H HA 0.063 4.623 4.556 0.007 0.000 0.301 219 H C 2.284 177.426 175.328 -0.309 0.000 1.081 219 H CA 0.826 56.778 56.048 -0.161 0.000 1.334 219 H CB -1.002 28.694 29.762 -0.110 0.000 1.385 219 H HN 0.187 nan 8.280 nan 0.000 0.504 220 L N 1.274 122.326 121.223 -0.284 0.000 2.013 220 L HA -0.200 4.144 4.340 0.007 0.000 0.212 220 L C 2.172 178.763 176.870 -0.464 0.000 1.073 220 L CA 1.738 56.292 54.840 -0.476 0.000 0.753 220 L CB -0.594 41.043 42.059 -0.703 0.000 0.890 220 L HN 0.086 nan 8.230 nan 0.000 0.432 221 Q N -0.432 119.070 119.800 -0.497 0.000 2.135 221 Q HA -0.243 4.102 4.340 0.007 0.000 0.204 221 Q C 2.447 178.351 176.000 -0.160 0.000 0.981 221 Q CA 1.689 57.296 55.803 -0.326 0.000 0.856 221 Q CB -0.513 28.076 28.738 -0.248 0.000 0.902 221 Q HN 0.461 nan 8.270 nan 0.000 0.425 222 R N 0.781 121.207 120.500 -0.122 0.000 2.115 222 R HA -0.049 4.296 4.340 0.007 0.000 0.230 222 R C 1.929 178.218 176.300 -0.017 0.000 1.111 222 R CA 0.881 56.959 56.100 -0.036 0.000 0.976 222 R CB -0.384 29.918 30.300 0.003 0.000 0.870 222 R HN 0.134 nan 8.270 nan 0.000 0.445 223 I N 0.772 121.260 120.570 -0.137 0.000 2.252 223 I HA -0.150 4.024 4.170 0.007 0.000 0.245 223 I C 2.083 178.229 176.117 0.049 0.000 1.102 223 I CA 1.295 62.526 61.300 -0.115 0.000 1.385 223 I CB -1.035 36.632 38.000 -0.556 0.000 1.064 223 I HN 0.211 nan 8.210 nan 0.000 0.414 224 R N 0.523 120.994 120.500 -0.049 0.000 2.091 224 R HA -0.212 4.132 4.340 0.007 0.000 0.238 224 R C 2.356 178.693 176.300 0.063 0.000 1.136 224 R CA 1.550 57.651 56.100 0.003 0.000 0.959 224 R CB -0.469 29.791 30.300 -0.067 0.000 0.856 224 R HN 0.241 nan 8.270 nan 0.000 0.437 225 R N 1.593 122.122 120.500 0.048 0.000 2.081 225 R HA -0.126 4.218 4.340 0.007 0.000 0.235 225 R C 1.459 177.827 176.300 0.114 0.000 1.131 225 R CA 2.024 58.164 56.100 0.068 0.000 0.960 225 R CB -0.518 29.811 30.300 0.049 0.000 0.856 225 R HN 0.134 nan 8.270 nan 0.000 0.436 226 D N 0.283 120.785 120.400 0.170 0.000 2.149 226 D HA -0.147 4.497 4.640 0.007 0.000 0.198 226 D C 1.959 178.378 176.300 0.198 0.000 0.990 226 D CA 1.716 55.835 54.000 0.199 0.000 0.839 226 D CB -0.096 40.932 40.800 0.380 0.000 0.948 226 D HN 0.378 nan 8.370 nan 0.000 0.460 227 I N 0.705 121.434 120.570 0.264 0.000 2.286 227 I HA -0.244 3.930 4.170 0.007 0.000 0.245 227 I C 2.443 178.685 176.117 0.208 0.000 1.104 227 I CA 0.911 62.372 61.300 0.268 0.000 1.397 227 I CB -0.223 37.941 38.000 0.274 0.000 1.072 227 I HN -0.062 nan 8.210 nan 0.000 0.417 228 Q N 0.484 120.371 119.800 0.144 0.000 2.084 228 Q HA -0.240 4.105 4.340 0.007 0.000 0.202 228 Q C 1.947 177.998 176.000 0.085 0.000 0.978 228 Q CA 1.979 57.840 55.803 0.097 0.000 0.844 228 Q CB -0.302 28.478 28.738 0.070 0.000 0.898 228 Q HN 0.462 nan 8.270 nan 0.000 0.426 229 N N 0.146 118.905 118.700 0.099 0.000 2.142 229 N HA -0.186 4.559 4.740 0.007 0.000 0.186 229 N C 1.432 177.000 175.510 0.097 0.000 1.023 229 N CA 0.824 53.922 53.050 0.080 0.000 0.852 229 N CB -0.160 38.374 38.487 0.077 0.000 0.998 229 N HN 0.169 nan 8.380 nan 0.000 0.424 230 F N 1.465 121.401 119.950 -0.023 0.000 2.095 230 F HA -0.056 4.476 4.527 0.008 0.000 0.298 230 F C 2.028 177.814 175.800 -0.022 0.000 1.104 230 F CA 1.480 59.452 58.000 -0.047 0.000 1.232 230 F CB -0.404 38.546 39.000 -0.083 0.000 0.987 230 F HN -0.019 nan 8.300 nan 0.000 0.475 231 K N 0.077 120.419 120.400 -0.097 0.000 1.991 231 K HA -0.269 4.055 4.320 0.007 0.000 0.212 231 K C 2.241 178.746 176.600 -0.158 0.000 1.049 231 K CA 2.027 58.211 56.287 -0.172 0.000 0.932 231 K CB -0.480 32.007 32.500 -0.022 0.000 0.717 231 K HN 0.409 nan 8.250 nan 0.000 0.441 232 E N 0.947 121.104 120.200 -0.072 0.000 2.031 232 E HA -0.267 4.088 4.350 0.007 0.000 0.193 232 E C 2.027 178.583 176.600 -0.075 0.000 0.994 232 E CA 1.420 57.787 56.400 -0.054 0.000 0.800 232 E CB 0.019 29.709 29.700 -0.017 0.000 0.752 232 E HN 0.266 nan 8.360 nan 0.000 0.447 233 E N -0.005 120.151 120.200 -0.074 0.000 2.114 233 E HA -0.245 4.110 4.350 0.007 0.000 0.199 233 E C 0.938 177.472 176.600 -0.111 0.000 1.008 233 E CA 1.884 58.243 56.400 -0.068 0.000 0.810 233 E CB -0.021 29.659 29.700 -0.032 0.000 0.739 233 E HN 0.285 nan 8.360 nan 0.000 0.456 234 N N -0.844 117.729 118.700 -0.212 0.000 2.203 234 N HA 0.269 5.014 4.740 0.007 0.000 0.207 234 N C -0.693 174.717 175.510 -0.168 0.000 1.130 234 N CA 0.586 53.508 53.050 -0.213 0.000 0.861 234 N CB 1.447 39.718 38.487 -0.360 0.000 1.005 234 N HN 0.224 nan 8.380 nan 0.000 0.507 235 A N 0.528 123.265 122.820 -0.139 0.000 2.519 235 A HA -0.197 4.127 4.320 0.007 0.000 0.297 235 A C -0.536 176.986 177.584 -0.104 0.000 1.472 235 A CA 0.521 52.502 52.037 -0.094 0.000 0.739 235 A CB -2.205 16.758 19.000 -0.062 0.000 1.096 235 A HN 0.306 nan 8.150 nan 0.000 0.414 236 L N 0.403 121.542 121.223 -0.140 0.000 2.322 236 L HA 0.455 4.799 4.340 0.007 0.000 0.281 236 L C 0.820 177.651 176.870 -0.066 0.000 1.014 236 L CA -0.968 53.799 54.840 -0.121 0.000 0.815 236 L CB 1.491 43.422 42.059 -0.213 0.000 1.247 236 L HN 0.456 nan 8.230 nan 0.000 0.421 237 D N 1.136 121.518 120.400 -0.031 0.000 2.201 237 D HA 0.024 4.668 4.640 0.007 0.000 0.209 237 D C 0.306 176.615 176.300 0.015 0.000 0.961 237 D CA 1.070 55.068 54.000 -0.004 0.000 0.861 237 D CB 0.563 41.365 40.800 0.003 0.000 0.997 237 D HN 0.389 nan 8.370 nan 0.000 0.486 238 K N 0.951 121.362 120.400 0.018 0.000 2.182 238 K HA 0.539 4.863 4.320 0.007 0.000 0.262 238 K C -0.906 175.723 176.600 0.050 0.000 0.957 238 K CA -0.419 55.892 56.287 0.041 0.000 0.842 238 K CB 2.916 35.441 32.500 0.041 0.000 1.099 238 K HN -0.220 nan 8.250 nan 0.000 0.438 239 V N 4.540 124.504 119.914 0.085 0.000 2.888 239 V HA 0.499 4.623 4.120 0.007 0.000 0.309 239 V C -0.757 175.405 176.094 0.113 0.000 1.114 239 V CA -0.849 61.527 62.300 0.126 0.000 0.940 239 V CB 2.108 34.056 31.823 0.208 0.000 1.021 239 V HN 0.655 nan 8.190 nan 0.000 0.426 240 I N 3.361 123.976 120.570 0.075 0.000 2.545 240 I HA 0.596 4.771 4.170 0.007 0.000 0.292 240 I C -0.912 175.247 176.117 0.071 0.000 1.040 240 I CA -0.980 60.358 61.300 0.064 0.000 1.068 240 I CB 2.401 40.389 38.000 -0.020 0.000 1.251 240 I HN 0.257 nan 8.210 nan 0.000 0.424 241 V N 6.443 126.436 119.914 0.132 0.000 2.513 241 V HA 0.531 4.656 4.120 0.007 0.000 0.299 241 V C -0.520 175.561 176.094 -0.021 0.000 1.035 241 V CA -0.637 61.761 62.300 0.164 0.000 0.889 241 V CB 2.159 34.221 31.823 0.397 0.000 0.988 241 V HN 0.487 nan 8.190 nan 0.000 0.440 242 L N 4.484 125.668 121.223 -0.065 0.000 2.438 242 L HA 0.527 4.871 4.340 0.007 0.000 0.270 242 L C -1.155 175.639 176.870 -0.126 0.000 0.972 242 L CA -0.343 54.390 54.840 -0.178 0.000 0.831 242 L CB 1.666 43.651 42.059 -0.123 0.000 1.273 242 L HN 0.824 nan 8.230 nan 0.000 0.405 243 W N 5.420 126.485 121.300 -0.390 0.000 2.345 243 W HA 0.317 4.980 4.660 0.004 0.000 0.308 243 W C -0.579 175.827 176.519 -0.188 0.000 1.273 243 W CA -0.102 57.078 57.345 -0.275 0.000 1.243 243 W CB 1.493 30.800 29.460 -0.255 0.000 1.260 243 W HN 0.627 nan 8.180 nan 0.000 0.509 244 T N 4.691 118.966 114.554 -0.465 0.000 3.823 244 T HA 0.479 4.834 4.350 0.007 0.000 0.261 244 T C -0.427 173.987 174.700 -0.477 0.000 0.983 244 T CA -0.104 61.815 62.100 -0.302 0.000 1.151 244 T CB -0.898 67.871 68.868 -0.165 0.000 1.062 244 T HN 0.471 nan 8.240 nan 0.000 0.542 245 A N 1.219 123.481 122.820 -0.930 0.000 2.309 245 A HA 0.775 5.099 4.320 0.007 0.000 0.317 245 A C 0.064 177.484 177.584 -0.274 0.000 1.134 245 A CA -0.906 50.671 52.037 -0.765 0.000 0.866 245 A CB 0.555 18.736 19.000 -1.366 0.000 1.329 245 A HN 0.672 nan 8.150 nan 0.000 0.477 246 N N 0.346 118.976 118.700 -0.117 0.000 2.294 246 N HA 0.108 4.853 4.740 0.007 0.000 0.248 246 N C -0.188 175.458 175.510 0.228 0.000 1.242 246 N CA 0.815 53.899 53.050 0.057 0.000 0.848 246 N CB 0.205 38.716 38.487 0.040 0.000 1.084 246 N HN 0.578 nan 8.380 nan 0.000 0.457 247 T N 2.226 116.894 114.554 0.191 0.000 2.902 247 T HA -0.003 4.352 4.350 0.007 0.000 0.301 247 T C 0.364 175.170 174.700 0.177 0.000 1.012 247 T CA 0.255 62.469 62.100 0.190 0.000 1.151 247 T CB 0.203 69.148 68.868 0.129 0.000 0.946 247 T HN 0.358 nan 8.240 nan 0.000 0.542 248 E N 1.296 121.583 120.200 0.144 0.000 2.280 248 E HA 0.390 4.744 4.350 0.007 0.000 0.261 248 E C 0.050 176.724 176.600 0.123 0.000 1.088 248 E CA -1.093 55.401 56.400 0.157 0.000 0.915 248 E CB 0.731 30.495 29.700 0.106 0.000 1.141 248 E HN 0.470 nan 8.360 nan 0.000 0.433 249 R N 0.701 121.302 120.500 0.169 0.000 2.221 249 R HA 0.198 4.542 4.340 0.007 0.000 0.327 249 R C -1.046 175.362 176.300 0.181 0.000 1.033 249 R CA -0.435 55.751 56.100 0.144 0.000 0.887 249 R CB -0.352 29.981 30.300 0.055 0.000 1.057 249 R HN 0.429 nan 8.270 nan 0.000 0.455 250 Y N 2.023 122.342 120.300 0.032 0.000 3.142 250 Y HA -0.115 4.440 4.550 0.008 0.000 0.347 250 Y C 1.090 177.024 175.900 0.057 0.000 1.269 250 Y CA 0.715 58.832 58.100 0.028 0.000 1.560 250 Y CB 0.364 38.825 38.460 0.000 0.000 1.220 250 Y HN 0.560 nan 8.280 nan 0.000 0.626 251 V N 0.939 120.982 119.914 0.214 0.000 2.834 251 V HA 0.437 4.562 4.120 0.007 0.000 0.313 251 V C -0.281 175.910 176.094 0.162 0.000 1.060 251 V CA -1.370 61.048 62.300 0.197 0.000 0.989 251 V CB 1.832 33.778 31.823 0.204 0.000 1.041 251 V HN 0.746 nan 8.190 nan 0.000 0.459 252 E N 1.613 121.890 120.200 0.129 0.000 2.200 252 E HA 0.456 4.811 4.350 0.007 0.000 0.283 252 E C -1.190 175.458 176.600 0.081 0.000 1.015 252 E CA -0.641 55.817 56.400 0.096 0.000 0.819 252 E CB 1.786 31.531 29.700 0.076 0.000 1.081 252 E HN 0.689 nan 8.360 nan 0.000 0.397 253 V N 4.348 124.301 119.914 0.065 0.000 2.389 253 V HA 0.185 4.309 4.120 0.007 0.000 0.264 253 V C -0.191 175.918 176.094 0.026 0.000 1.049 253 V CA -0.145 62.180 62.300 0.042 0.000 0.932 253 V CB 0.970 32.821 31.823 0.047 0.000 1.011 253 V HN 0.596 nan 8.190 nan 0.000 0.475 254 S N 6.439 122.143 115.700 0.006 0.000 2.600 254 S HA 0.634 5.109 4.470 0.007 0.000 0.300 254 S C -2.721 171.869 174.600 -0.016 0.000 1.087 254 S CA -1.295 56.906 58.200 0.001 0.000 0.965 254 S CB 2.189 65.396 63.200 0.011 0.000 1.089 254 S HN 0.466 nan 8.310 nan 0.000 0.496 255 P HA 0.263 nan 4.420 nan 0.000 0.271 255 P C 0.976 178.261 177.300 -0.025 0.000 1.218 255 P CA 0.750 63.843 63.100 -0.012 0.000 0.780 255 P CB 0.336 32.034 31.700 -0.004 0.000 0.901 256 G N 0.909 109.691 108.800 -0.030 0.000 2.322 256 G HA2 -0.325 3.640 3.960 0.007 0.000 0.264 256 G HA3 -0.325 3.640 3.960 0.007 0.000 0.264 256 G C 0.934 175.791 174.900 -0.071 0.000 0.992 256 G CA 0.697 45.774 45.100 -0.038 0.000 0.624 256 G HN 0.411 nan 8.290 nan 0.000 0.543 257 V N 0.834 120.684 119.914 -0.106 0.000 2.403 257 V HA 0.138 4.262 4.120 0.007 0.000 0.239 257 V C 1.632 177.616 176.094 -0.184 0.000 1.041 257 V CA 2.195 64.359 62.300 -0.228 0.000 1.051 257 V CB -0.253 31.357 31.823 -0.354 0.000 0.704 257 V HN 0.847 nan 8.190 nan 0.000 0.472 258 N N -0.476 118.154 118.700 -0.116 0.000 2.390 258 N HA 0.022 4.767 4.740 0.007 0.000 0.259 258 N C 0.200 175.693 175.510 -0.027 0.000 1.395 258 N CA 0.439 53.449 53.050 -0.067 0.000 0.852 258 N CB 0.297 38.748 38.487 -0.060 0.000 1.371 258 N HN 0.441 nan 8.380 nan 0.000 0.491 259 D N 0.626 121.011 120.400 -0.025 0.000 2.333 259 D HA -0.049 4.595 4.640 0.007 0.000 0.208 259 D C 0.683 176.983 176.300 0.000 0.000 0.984 259 D CA 0.969 54.966 54.000 -0.005 0.000 0.873 259 D CB 0.031 40.828 40.800 -0.005 0.000 0.935 259 D HN 0.331 nan 8.370 nan 0.000 0.521 260 T N -4.582 109.966 114.554 -0.010 0.000 2.883 260 T HA 0.345 4.699 4.350 0.007 0.000 0.296 260 T C 0.948 175.638 174.700 -0.017 0.000 1.117 260 T CA -0.793 61.303 62.100 -0.008 0.000 1.006 260 T CB 1.737 70.599 68.868 -0.011 0.000 1.191 260 T HN -0.086 nan 8.240 nan 0.000 0.508 261 M N 0.580 120.168 119.600 -0.020 0.000 2.106 261 M HA -0.161 4.323 4.480 0.007 0.000 0.259 261 M C 1.564 177.835 176.300 -0.048 0.000 1.068 261 M CA 2.194 57.470 55.300 -0.039 0.000 1.100 261 M CB -0.385 32.172 32.600 -0.071 0.000 1.351 261 M HN 0.807 nan 8.290 nan 0.000 0.404 262 E N 0.488 120.656 120.200 -0.053 0.000 2.107 262 E HA -0.085 4.269 4.350 0.007 0.000 0.191 262 E C 1.758 178.330 176.600 -0.047 0.000 0.982 262 E CA 1.230 57.596 56.400 -0.056 0.000 0.809 262 E CB -0.262 29.404 29.700 -0.055 0.000 0.756 262 E HN 0.574 nan 8.360 nan 0.000 0.459 263 N N 0.479 119.154 118.700 -0.041 0.000 2.080 263 N HA -0.129 4.616 4.740 0.007 0.000 0.189 263 N C 1.874 177.358 175.510 -0.043 0.000 1.036 263 N CA 0.706 53.728 53.050 -0.046 0.000 0.846 263 N CB -0.421 38.037 38.487 -0.048 0.000 1.015 263 N HN 0.102 nan 8.380 nan 0.000 0.423 264 L N 1.778 122.981 121.223 -0.033 0.000 1.997 264 L HA -0.160 4.184 4.340 0.007 0.000 0.216 264 L C 2.139 179.022 176.870 0.021 0.000 1.074 264 L CA 1.536 56.366 54.840 -0.017 0.000 0.763 264 L CB -0.797 41.258 42.059 -0.008 0.000 0.890 264 L HN 0.125 nan 8.230 nan 0.000 0.434 265 L N -1.076 120.171 121.223 0.039 0.000 2.083 265 L HA -0.228 4.116 4.340 0.007 0.000 0.209 265 L C 2.655 179.550 176.870 0.042 0.000 1.083 265 L CA 1.413 56.322 54.840 0.116 0.000 0.752 265 L CB -0.594 41.522 42.059 0.094 0.000 0.899 265 L HN 0.428 nan 8.230 nan 0.000 0.433 266 Q N -0.021 119.760 119.800 -0.031 0.000 2.079 266 Q HA -0.142 4.203 4.340 0.007 0.000 0.200 266 Q C 2.305 178.293 176.000 -0.020 0.000 0.974 266 Q CA 2.070 57.833 55.803 -0.066 0.000 0.840 266 Q CB -0.147 28.550 28.738 -0.068 0.000 0.898 266 Q HN 0.334 nan 8.270 nan 0.000 0.430 267 S N -0.029 115.669 115.700 -0.003 0.000 2.399 267 S HA -0.074 4.401 4.470 0.007 0.000 0.231 267 S C 1.835 176.493 174.600 0.097 0.000 1.022 267 S CA 1.133 59.352 58.200 0.031 0.000 0.983 267 S CB -0.280 62.875 63.200 -0.075 0.000 0.803 267 S HN 0.394 nan 8.310 nan 0.000 0.480 268 I N 1.382 122.020 120.570 0.113 0.000 2.226 268 I HA -0.206 3.968 4.170 0.007 0.000 0.245 268 I C 2.217 178.452 176.117 0.198 0.000 1.100 268 I CA 1.235 62.642 61.300 0.178 0.000 1.374 268 I CB -0.249 37.908 38.000 0.262 0.000 1.057 268 I HN 0.237 nan 8.210 nan 0.000 0.413 269 K N 0.629 121.120 120.400 0.152 0.000 2.283 269 K HA -0.088 4.236 4.320 0.007 0.000 0.202 269 K C 1.086 177.692 176.600 0.009 0.000 1.048 269 K CA 1.097 57.406 56.287 0.037 0.000 0.948 269 K CB -0.277 32.083 32.500 -0.232 0.000 0.742 269 K HN 0.458 nan 8.250 nan 0.000 0.458 270 N N 1.201 119.917 118.700 0.027 0.000 2.314 270 N HA -0.033 4.712 4.740 0.007 0.000 0.200 270 N C -0.896 174.641 175.510 0.045 0.000 1.135 270 N CA -0.204 52.863 53.050 0.028 0.000 0.835 270 N CB 0.421 38.936 38.487 0.046 0.000 0.989 270 N HN 0.021 nan 8.380 nan 0.000 0.478 271 D N 0.689 121.118 120.400 0.048 0.000 2.792 271 D HA -0.248 4.396 4.640 0.007 0.000 0.231 271 D C -0.067 176.250 176.300 0.027 0.000 1.160 271 D CA 0.999 55.009 54.000 0.018 0.000 0.697 271 D CB -1.629 39.153 40.800 -0.030 0.000 1.070 271 D HN 0.507 nan 8.370 nan 0.000 0.426 272 H N 0.918 119.989 119.070 0.003 0.000 3.001 272 H HA -0.014 4.546 4.556 0.007 0.000 0.334 272 H C 1.298 176.650 175.328 0.039 0.000 1.034 272 H CA 0.934 56.991 56.048 0.016 0.000 1.420 272 H CB 0.695 30.473 29.762 0.026 0.000 1.405 272 H HN 0.244 nan 8.280 nan 0.000 0.593 273 E N 2.677 122.724 120.200 -0.255 0.000 2.401 273 E HA -0.136 4.218 4.350 0.007 0.000 0.199 273 E C 0.492 177.270 176.600 0.297 0.000 1.023 273 E CA 0.600 56.990 56.400 -0.017 0.000 0.859 273 E CB 0.367 29.973 29.700 -0.158 0.000 0.780 273 E HN 0.542 nan 8.360 nan 0.000 0.523 274 E N 0.182 120.696 120.200 0.524 0.000 2.451 274 E HA 0.072 4.427 4.350 0.007 0.000 0.194 274 E C -0.170 176.632 176.600 0.338 0.000 1.027 274 E CA -0.030 56.645 56.400 0.460 0.000 0.914 274 E CB 0.460 30.374 29.700 0.357 0.000 1.054 274 E HN 0.122 nan 8.360 nan 0.000 0.461 275 I N 1.881 122.623 120.570 0.287 0.000 2.287 275 I HA 0.273 4.448 4.170 0.007 0.000 0.290 275 I C 0.520 176.584 176.117 -0.089 0.000 1.069 275 I CA -0.759 60.601 61.300 0.100 0.000 1.237 275 I CB 0.230 38.307 38.000 0.127 0.000 1.418 275 I HN -0.175 nan 8.210 nan 0.000 0.481 276 A N 8.938 131.527 122.820 -0.384 0.000 2.271 276 A HA 0.597 4.921 4.320 0.007 0.000 0.288 276 A C -1.549 175.717 177.584 -0.530 0.000 1.094 276 A CA -1.211 50.244 52.037 -0.971 0.000 0.828 276 A CB 0.192 18.668 19.000 -0.873 0.000 1.091 276 A HN 0.451 nan 8.150 nan 0.000 0.493 277 P HA -0.183 nan 4.420 nan 0.000 0.215 277 P C 1.732 178.982 177.300 -0.084 0.000 1.153 277 P CA 2.325 65.187 63.100 -0.397 0.000 0.853 277 P CB 0.049 31.598 31.700 -0.253 0.000 0.788 278 S N -2.144 113.334 115.700 -0.371 0.000 2.423 278 S HA -0.124 4.351 4.470 0.007 0.000 0.231 278 S C 1.850 176.206 174.600 -0.406 0.000 1.014 278 S CA 1.742 59.569 58.200 -0.622 0.000 0.965 278 S CB -1.893 60.446 63.200 -1.434 0.000 0.785 278 S HN 0.098 nan 8.310 nan 0.000 0.495 279 T N 2.608 116.946 114.554 -0.361 0.000 2.788 279 T HA 0.131 4.485 4.350 0.007 0.000 0.268 279 T C 1.666 176.221 174.700 -0.240 0.000 1.044 279 T CA 1.466 63.398 62.100 -0.280 0.000 1.139 279 T CB -0.398 68.350 68.868 -0.199 0.000 0.867 279 T HN 0.430 nan 8.240 nan 0.000 0.454 280 I N -0.274 120.161 120.570 -0.224 0.000 2.406 280 I HA -0.021 4.154 4.170 0.007 0.000 0.249 280 I C 1.855 177.759 176.117 -0.354 0.000 1.122 280 I CA 1.066 62.201 61.300 -0.274 0.000 1.431 280 I CB -0.273 37.549 38.000 -0.297 0.000 1.087 280 I HN 0.155 nan 8.210 nan 0.000 0.424 281 F N 1.045 120.788 119.950 -0.344 0.000 2.171 281 F HA -0.188 4.344 4.527 0.008 0.000 0.300 281 F C 2.581 178.099 175.800 -0.469 0.000 1.090 281 F CA 1.369 59.162 58.000 -0.345 0.000 1.293 281 F CB -0.552 38.342 39.000 -0.176 0.000 1.013 281 F HN 0.002 nan 8.300 nan 0.000 0.486 282 A N -0.098 122.369 122.820 -0.588 0.000 1.873 282 A HA -0.026 4.299 4.320 0.007 0.000 0.215 282 A C 2.398 179.763 177.584 -0.365 0.000 1.186 282 A CA 1.561 53.039 52.037 -0.933 0.000 0.616 282 A CB -1.276 17.206 19.000 -0.863 0.000 0.823 282 A HN 0.285 nan 8.150 nan 0.000 0.442 283 A N -0.067 122.597 122.820 -0.261 0.000 1.902 283 A HA 0.156 4.480 4.320 0.007 0.000 0.217 283 A C 2.503 179.994 177.584 -0.154 0.000 1.181 283 A CA 2.130 54.070 52.037 -0.162 0.000 0.623 283 A CB -1.025 17.887 19.000 -0.147 0.000 0.818 283 A HN 1.044 nan 8.150 nan 0.000 0.443 284 A N -0.564 122.132 122.820 -0.207 0.000 1.902 284 A HA -0.064 4.261 4.320 0.007 0.000 0.217 284 A C 2.443 179.994 177.584 -0.056 0.000 1.181 284 A CA 2.085 54.017 52.037 -0.176 0.000 0.623 284 A CB -0.827 18.019 19.000 -0.256 0.000 0.818 284 A HN 0.458 nan 8.150 nan 0.000 0.443 285 S N -0.160 115.532 115.700 -0.013 0.000 2.368 285 S HA -0.080 4.395 4.470 0.007 0.000 0.224 285 S C 1.809 176.459 174.600 0.083 0.000 1.029 285 S CA 1.373 59.638 58.200 0.109 0.000 0.988 285 S CB -0.466 62.878 63.200 0.240 0.000 0.838 285 S HN 0.541 nan 8.310 nan 0.000 0.462 286 I N 1.365 121.953 120.570 0.030 0.000 2.179 286 I HA -0.187 3.988 4.170 0.007 0.000 0.242 286 I C 2.052 178.184 176.117 0.026 0.000 1.088 286 I CA 1.161 62.479 61.300 0.029 0.000 1.357 286 I CB -0.385 37.616 38.000 0.002 0.000 1.051 286 I HN 0.227 nan 8.210 nan 0.000 0.409 287 L N 0.168 121.396 121.223 0.008 0.000 2.131 287 L HA -0.172 4.172 4.340 0.007 0.000 0.210 287 L C 2.106 178.994 176.870 0.031 0.000 1.092 287 L CA 1.043 55.893 54.840 0.016 0.000 0.759 287 L CB -0.414 41.636 42.059 -0.014 0.000 0.903 287 L HN 0.232 nan 8.230 nan 0.000 0.435 288 E N 0.080 120.303 120.200 0.039 0.000 2.489 288 E HA 0.041 4.396 4.350 0.007 0.000 0.193 288 E C 1.455 178.097 176.600 0.070 0.000 1.057 288 E CA 0.676 57.112 56.400 0.060 0.000 0.866 288 E CB 0.177 29.927 29.700 0.083 0.000 0.916 288 E HN 0.454 nan 8.360 nan 0.000 0.500 289 G N 1.575 110.412 108.800 0.061 0.000 2.168 289 G HA2 -0.298 3.666 3.960 0.007 0.000 0.257 289 G HA3 -0.298 3.666 3.960 0.007 0.000 0.257 289 G C 0.542 175.497 174.900 0.093 0.000 0.997 289 G CA 0.677 45.811 45.100 0.058 0.000 0.708 289 G HN 0.287 nan 8.290 nan 0.000 0.520 290 V N -2.519 117.470 119.914 0.126 0.000 2.427 290 V HA 0.788 4.912 4.120 0.007 0.000 0.286 290 V C -1.761 174.457 176.094 0.207 0.000 1.034 290 V CA -3.008 59.392 62.300 0.166 0.000 0.893 290 V CB 1.762 33.697 31.823 0.186 0.000 0.982 290 V HN 0.017 nan 8.190 nan 0.000 0.452 291 P HA 0.133 nan 4.420 nan 0.000 0.265 291 P C -1.435 176.036 177.300 0.286 0.000 1.193 291 P CA 0.545 63.804 63.100 0.264 0.000 0.765 291 P CB -0.032 31.818 31.700 0.250 0.000 0.823 292 Y N 4.027 124.437 120.300 0.183 0.000 2.331 292 Y HA 0.562 5.116 4.550 0.006 0.000 0.334 292 Y C -0.818 175.246 175.900 0.273 0.000 0.960 292 Y CA -0.806 57.425 58.100 0.218 0.000 1.130 292 Y CB 0.889 39.498 38.460 0.248 0.000 1.164 292 Y HN 0.194 nan 8.280 nan 0.000 0.458 293 I N 5.870 126.245 120.570 -0.325 0.000 2.362 293 I HA 0.239 4.414 4.170 0.007 0.000 0.289 293 I C -0.641 175.267 176.117 -0.348 0.000 0.994 293 I CA -0.824 60.382 61.300 -0.157 0.000 1.158 293 I CB 1.330 39.276 38.000 -0.089 0.000 1.315 293 I HN 0.590 nan 8.210 nan 0.000 0.451 294 N N 4.934 123.592 118.700 -0.070 0.000 2.469 294 N HA 0.227 4.971 4.740 0.007 0.000 0.239 294 N C 0.736 176.246 175.510 -0.000 0.000 1.053 294 N CA -0.268 52.702 53.050 -0.132 0.000 0.937 294 N CB 1.358 39.672 38.487 -0.289 0.000 1.163 294 N HN 0.752 nan 8.380 nan 0.000 0.509 295 G N 1.380 110.226 108.800 0.077 0.000 3.181 295 G HA2 0.084 4.049 3.960 0.007 0.000 0.219 295 G HA3 0.084 4.049 3.960 0.007 0.000 0.219 295 G C -0.147 174.835 174.900 0.138 0.000 1.182 295 G CA -0.145 45.016 45.100 0.101 0.000 0.791 295 G HN 0.486 nan 8.290 nan 0.000 0.537 296 S N -0.184 115.594 115.700 0.129 0.000 2.634 296 S HA 0.498 4.972 4.470 0.007 0.000 0.296 296 S C -1.694 172.889 174.600 -0.028 0.000 1.104 296 S CA -0.999 57.261 58.200 0.100 0.000 0.920 296 S CB 2.873 66.210 63.200 0.229 0.000 1.111 296 S HN -0.053 nan 8.310 nan 0.000 0.493 297 P HA -0.117 nan 4.420 nan 0.000 0.219 297 P C 0.273 177.416 177.300 -0.262 0.000 1.150 297 P CA 0.809 63.877 63.100 -0.053 0.000 0.814 297 P CB -0.176 31.544 31.700 0.033 0.000 0.787 298 Q N 2.393 121.966 119.800 -0.379 0.000 2.394 298 Q HA -0.113 4.232 4.340 0.007 0.000 0.303 298 Q C 0.034 175.566 176.000 -0.779 0.000 1.117 298 Q CA 0.632 55.990 55.803 -0.743 0.000 0.966 298 Q CB -0.739 27.721 28.738 -0.465 0.000 1.275 298 Q HN 0.381 nan 8.270 nan 0.000 0.429 299 N N 1.115 119.226 118.700 -0.981 0.000 3.243 299 N HA 0.030 4.774 4.740 0.007 0.000 0.310 299 N C -0.004 175.312 175.510 -0.324 0.000 1.313 299 N CA -0.141 52.632 53.050 -0.461 0.000 1.204 299 N CB 0.258 38.637 38.487 -0.181 0.000 1.483 299 N HN 0.480 nan 8.380 nan 0.000 0.553 300 T N 0.449 114.721 114.554 -0.469 0.000 2.665 300 T HA -0.192 4.163 4.350 0.007 0.000 0.268 300 T C 0.414 174.910 174.700 -0.341 0.000 1.035 300 T CA 1.219 63.006 62.100 -0.522 0.000 1.151 300 T CB -0.418 67.962 68.868 -0.814 0.000 0.862 300 T HN 0.459 nan 8.240 nan 0.000 0.438 301 F N 3.542 123.439 119.950 -0.089 0.000 2.677 301 F HA 0.214 4.746 4.527 0.009 0.000 0.358 301 F C 0.872 176.657 175.800 -0.026 0.000 1.266 301 F CA -1.204 56.768 58.000 -0.046 0.000 1.262 301 F CB -0.734 38.263 39.000 -0.005 0.000 1.684 301 F HN -0.018 nan 8.300 nan 0.000 0.671 302 V N -0.011 119.972 119.914 0.116 0.000 3.133 302 V HA 0.136 4.260 4.120 0.007 0.000 0.305 302 V C -1.587 174.558 176.094 0.085 0.000 1.084 302 V CA -1.714 60.633 62.300 0.079 0.000 1.089 302 V CB 0.548 32.392 31.823 0.034 0.000 1.073 302 V HN 0.170 nan 8.190 nan 0.000 0.477 303 P HA -0.168 nan 4.420 nan 0.000 0.216 303 P C 1.724 179.050 177.300 0.044 0.000 1.167 303 P CA 2.463 65.597 63.100 0.058 0.000 0.914 303 P CB -0.241 31.485 31.700 0.045 0.000 0.793 304 G N -0.737 108.079 108.800 0.026 0.000 2.475 304 G HA2 -0.269 3.696 3.960 0.007 0.000 0.220 304 G HA3 -0.269 3.696 3.960 0.007 0.000 0.220 304 G C 1.448 176.359 174.900 0.018 0.000 1.125 304 G CA 0.566 45.674 45.100 0.013 0.000 0.755 304 G HN 0.204 nan 8.290 nan 0.000 0.565 305 L N 0.591 121.835 121.223 0.035 0.000 2.109 305 L HA 0.124 4.469 4.340 0.007 0.000 0.207 305 L C 2.902 179.796 176.870 0.040 0.000 1.086 305 L CA 1.014 55.882 54.840 0.046 0.000 0.760 305 L CB -0.334 41.780 42.059 0.091 0.000 0.910 305 L HN 0.098 nan 8.230 nan 0.000 0.437 306 V N -0.845 119.091 119.914 0.038 0.000 2.515 306 V HA -0.262 3.862 4.120 0.007 0.000 0.250 306 V C 2.461 178.558 176.094 0.004 0.000 1.058 306 V CA 1.446 63.736 62.300 -0.015 0.000 1.064 306 V CB -0.523 31.306 31.823 0.009 0.000 0.675 306 V HN 0.514 nan 8.190 nan 0.000 0.461 307 Q N -0.721 119.099 119.800 0.033 0.000 2.079 307 Q HA -0.198 4.146 4.340 0.007 0.000 0.200 307 Q C 2.287 178.319 176.000 0.053 0.000 0.974 307 Q CA 1.549 57.382 55.803 0.050 0.000 0.840 307 Q CB -0.241 28.520 28.738 0.039 0.000 0.898 307 Q HN 0.513 nan 8.270 nan 0.000 0.430 308 L N 0.546 121.783 121.223 0.022 0.000 2.083 308 L HA -0.147 4.197 4.340 0.007 0.000 0.209 308 L C 2.130 179.025 176.870 0.042 0.000 1.083 308 L CA 1.937 56.789 54.840 0.020 0.000 0.752 308 L CB -0.615 41.442 42.059 -0.003 0.000 0.899 308 L HN 0.122 nan 8.230 nan 0.000 0.433 309 A N -0.835 121.984 122.820 -0.003 0.000 1.877 309 A HA -0.214 4.111 4.320 0.007 0.000 0.216 309 A C 2.136 179.688 177.584 -0.054 0.000 1.186 309 A CA 1.750 53.758 52.037 -0.048 0.000 0.620 309 A CB -0.602 18.327 19.000 -0.117 0.000 0.822 309 A HN 0.586 nan 8.150 nan 0.000 0.443 310 E N -1.228 118.960 120.200 -0.020 0.000 2.023 310 E HA -0.242 4.112 4.350 0.007 0.000 0.196 310 E C 2.116 178.735 176.600 0.033 0.000 1.003 310 E CA 1.187 57.594 56.400 0.012 0.000 0.809 310 E CB -0.464 29.288 29.700 0.087 0.000 0.755 310 E HN 0.773 nan 8.360 nan 0.000 0.449 311 H N 1.205 120.266 119.070 -0.015 0.000 2.289 311 H HA -0.141 4.419 4.556 0.007 0.000 0.296 311 H C 1.608 176.920 175.328 -0.026 0.000 1.091 311 H CA 1.543 57.585 56.048 -0.011 0.000 1.274 311 H CB 0.265 30.026 29.762 -0.002 0.000 1.364 311 H HN 0.102 nan 8.280 nan 0.000 0.490 312 E N 0.008 120.283 120.200 0.124 0.000 2.482 312 E HA 0.019 4.374 4.350 0.007 0.000 0.196 312 E C 1.175 177.732 176.600 -0.072 0.000 1.047 312 E CA 0.669 57.096 56.400 0.045 0.000 0.869 312 E CB -0.293 29.450 29.700 0.072 0.000 0.836 312 E HN 0.701 nan 8.360 nan 0.000 0.520 313 G N 2.217 110.949 108.800 -0.114 0.000 2.295 313 G HA2 -0.265 3.699 3.960 0.007 0.000 0.287 313 G HA3 -0.265 3.699 3.960 0.007 0.000 0.287 313 G C 0.100 174.789 174.900 -0.351 0.000 1.055 313 G CA 0.884 45.859 45.100 -0.208 0.000 0.922 313 G HN 0.191 nan 8.290 nan 0.000 0.503 314 T N 0.068 114.443 114.554 -0.298 0.000 2.895 314 T HA 0.628 4.982 4.350 0.007 0.000 0.283 314 T C -0.005 174.485 174.700 -0.351 0.000 1.014 314 T CA -0.389 61.530 62.100 -0.301 0.000 1.037 314 T CB 1.140 69.961 68.868 -0.079 0.000 1.006 314 T HN 0.197 nan 8.240 nan 0.000 0.468 315 F N 2.998 122.975 119.950 0.044 0.000 2.410 315 F HA 0.560 5.091 4.527 0.007 0.000 0.348 315 F C 0.749 176.553 175.800 0.007 0.000 1.106 315 F CA -1.177 56.835 58.000 0.020 0.000 1.163 315 F CB 0.277 39.321 39.000 0.074 0.000 1.129 315 F HN 0.406 nan 8.300 nan 0.000 0.516 316 I N 0.247 120.861 120.570 0.073 0.000 3.206 316 I HA 1.054 5.228 4.170 0.007 0.000 0.313 316 I C -0.683 175.389 176.117 -0.076 0.000 1.103 316 I CA -1.242 60.029 61.300 -0.048 0.000 0.985 316 I CB 2.241 39.932 38.000 -0.514 0.000 1.240 316 I HN 0.639 nan 8.210 nan 0.000 0.464 317 A N 0.815 123.629 122.820 -0.009 0.000 2.522 317 A HA 0.826 5.151 4.320 0.007 0.000 0.294 317 A C -0.369 177.428 177.584 0.354 0.000 1.001 317 A CA 0.008 52.106 52.037 0.101 0.000 0.642 317 A CB 0.421 19.484 19.000 0.106 0.000 1.326 317 A HN 2.351 nan 8.150 nan 0.000 0.435 318 G N -0.544 108.425 108.800 0.283 0.000 2.280 318 G HA2 0.522 4.486 3.960 0.007 0.000 0.277 318 G HA3 0.522 4.486 3.960 0.007 0.000 0.277 318 G C -0.841 174.192 174.900 0.222 0.000 1.288 318 G CA 0.933 46.193 45.100 0.266 0.000 1.075 318 G HN 2.249 nan 8.290 nan 0.000 0.480 319 D N -0.109 120.369 120.400 0.131 0.000 3.244 319 D HA 0.367 5.011 4.640 0.007 0.000 0.195 319 D C -0.568 175.769 176.300 0.061 0.000 1.032 319 D CA 1.767 55.803 54.000 0.061 0.000 0.949 319 D CB -0.730 40.127 40.800 0.096 0.000 0.805 319 D HN 1.217 nan 8.370 nan 0.000 0.398 320 D N 0.219 120.648 120.400 0.048 0.000 9.880 320 D HA -0.165 4.480 4.640 0.007 0.000 0.292 320 D C -0.556 175.792 176.300 0.079 0.000 2.792 320 D CA 0.260 54.297 54.000 0.061 0.000 2.581 320 D CB 0.186 41.017 40.800 0.052 0.000 1.070 320 D HN 0.383 nan 8.370 nan 0.000 0.795 321 L N 3.318 124.590 121.223 0.081 0.000 2.456 321 L HA 0.086 4.430 4.340 0.007 0.000 0.277 321 L C 1.393 178.309 176.870 0.076 0.000 1.124 321 L CA -0.090 54.806 54.840 0.093 0.000 0.880 321 L CB 0.344 42.452 42.059 0.082 0.000 1.192 321 L HN 0.282 nan 8.230 nan 0.000 0.463 322 K N 3.495 123.938 120.400 0.072 0.000 2.253 322 K HA 0.028 4.352 4.320 0.007 0.000 0.273 322 K C 0.113 176.718 176.600 0.007 0.000 1.118 322 K CA -0.167 56.129 56.287 0.015 0.000 1.100 322 K CB 0.248 32.715 32.500 -0.055 0.000 0.932 322 K HN 0.581 nan 8.250 nan 0.000 0.433 323 S N 2.594 118.306 115.700 0.020 0.000 2.596 323 S HA 0.051 4.526 4.470 0.007 0.000 0.260 323 S C 1.662 176.263 174.600 0.002 0.000 1.336 323 S CA -0.366 57.847 58.200 0.023 0.000 0.993 323 S CB 1.163 64.383 63.200 0.034 0.000 0.923 323 S HN 0.815 nan 8.310 nan 0.000 0.567 324 G N 0.317 109.123 108.800 0.011 0.000 2.514 324 G HA2 -0.290 3.674 3.960 0.007 0.000 0.217 324 G HA3 -0.290 3.674 3.960 0.007 0.000 0.217 324 G C 1.260 176.163 174.900 0.005 0.000 1.198 324 G CA 1.240 46.342 45.100 0.003 0.000 0.780 324 G HN 0.728 nan 8.290 nan 0.000 0.565 325 Q N -0.247 119.564 119.800 0.017 0.000 1.998 325 Q HA -0.195 4.149 4.340 0.007 0.000 0.209 325 Q C 2.687 178.711 176.000 0.041 0.000 1.002 325 Q CA 2.646 58.469 55.803 0.034 0.000 0.858 325 Q CB -0.639 28.119 28.738 0.035 0.000 0.932 325 Q HN 0.442 nan 8.270 nan 0.000 0.416 326 T N 1.062 115.636 114.554 0.032 0.000 2.737 326 T HA -0.214 4.140 4.350 0.007 0.000 0.269 326 T C 1.658 176.361 174.700 0.005 0.000 1.040 326 T CA 1.714 63.833 62.100 0.031 0.000 1.142 326 T CB -0.236 68.645 68.868 0.022 0.000 0.861 326 T HN 0.332 nan 8.240 nan 0.000 0.456 327 K N 0.442 120.825 120.400 -0.029 0.000 1.985 327 K HA -0.053 4.271 4.320 0.007 0.000 0.210 327 K C 2.232 178.808 176.600 -0.039 0.000 1.047 327 K CA 1.146 57.383 56.287 -0.083 0.000 0.932 327 K CB -0.353 32.074 32.500 -0.122 0.000 0.716 327 K HN 0.183 nan 8.250 nan 0.000 0.439 328 L N 1.731 122.951 121.223 -0.005 0.000 2.201 328 L HA -0.094 4.250 4.340 0.007 0.000 0.212 328 L C 2.112 179.020 176.870 0.064 0.000 1.105 328 L CA 1.714 56.565 54.840 0.017 0.000 0.775 328 L CB -0.367 41.706 42.059 0.024 0.000 0.913 328 L HN 0.136 nan 8.230 nan 0.000 0.440 329 K N -0.937 119.527 120.400 0.108 0.000 2.097 329 K HA -0.131 4.193 4.320 0.007 0.000 0.205 329 K C 2.208 178.902 176.600 0.157 0.000 1.050 329 K CA 1.289 57.702 56.287 0.209 0.000 0.938 329 K CB -0.071 32.534 32.500 0.175 0.000 0.718 329 K HN 0.578 nan 8.250 nan 0.000 0.442 330 S N -0.315 115.431 115.700 0.078 0.000 2.387 330 S HA -0.079 4.395 4.470 0.007 0.000 0.226 330 S C 1.978 176.614 174.600 0.060 0.000 1.026 330 S CA 1.024 59.257 58.200 0.055 0.000 0.972 330 S CB -0.391 62.819 63.200 0.016 0.000 0.814 330 S HN 0.085 nan 8.310 nan 0.000 0.477 331 V N 2.667 122.608 119.914 0.045 0.000 2.237 331 V HA -0.130 3.995 4.120 0.007 0.000 0.245 331 V C 2.662 178.809 176.094 0.088 0.000 1.046 331 V CA 1.926 64.253 62.300 0.045 0.000 1.007 331 V CB -0.977 30.850 31.823 0.006 0.000 0.638 331 V HN 0.465 nan 8.190 nan 0.000 0.445 332 L N 0.181 121.440 121.223 0.060 0.000 2.017 332 L HA -0.171 4.173 4.340 0.007 0.000 0.208 332 L C 2.827 179.755 176.870 0.097 0.000 1.073 332 L CA 1.771 56.647 54.840 0.061 0.000 0.745 332 L CB -1.062 40.846 42.059 -0.253 0.000 0.894 332 L HN 0.378 nan 8.230 nan 0.000 0.432 333 A N -0.266 122.625 122.820 0.117 0.000 1.883 333 A HA -0.307 4.017 4.320 0.007 0.000 0.217 333 A C 2.223 179.856 177.584 0.083 0.000 1.186 333 A CA 2.091 54.213 52.037 0.142 0.000 0.624 333 A CB -0.605 18.493 19.000 0.163 0.000 0.822 333 A HN 0.408 nan 8.150 nan 0.000 0.444 334 Q N -0.738 119.118 119.800 0.094 0.000 2.050 334 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 334 Q C 1.779 177.838 176.000 0.098 0.000 0.980 334 Q CA 2.270 58.122 55.803 0.083 0.000 0.840 334 Q CB -0.653 28.134 28.738 0.082 0.000 0.898 334 Q HN 0.713 nan 8.270 nan 0.000 0.424 335 F N -0.170 119.773 119.950 -0.012 0.000 2.091 335 F HA -0.240 4.291 4.527 0.006 0.000 0.299 335 F C 1.491 177.280 175.800 -0.017 0.000 1.103 335 F CA 1.453 59.441 58.000 -0.021 0.000 1.228 335 F CB -0.203 38.771 39.000 -0.044 0.000 0.984 335 F HN 0.122 nan 8.300 nan 0.000 0.477 336 L N 0.104 121.001 121.223 -0.544 0.000 1.994 336 L HA -0.224 4.121 4.340 0.007 0.000 0.208 336 L C 2.476 179.171 176.870 -0.292 0.000 1.071 336 L CA 1.277 55.758 54.840 -0.599 0.000 0.745 336 L CB -0.949 40.931 42.059 -0.298 0.000 0.892 336 L HN 0.080 nan 8.230 nan 0.000 0.431 337 V N -0.312 119.535 119.914 -0.111 0.000 2.490 337 V HA -0.275 3.849 4.120 0.007 0.000 0.250 337 V C 1.918 177.989 176.094 -0.040 0.000 1.061 337 V CA 1.743 64.029 62.300 -0.023 0.000 1.064 337 V CB -0.569 31.300 31.823 0.077 0.000 0.670 337 V HN 0.425 nan 8.190 nan 0.000 0.461 338 D N 0.412 120.786 120.400 -0.043 0.000 2.264 338 D HA -0.027 4.617 4.640 0.007 0.000 0.208 338 D C 1.920 178.193 176.300 -0.045 0.000 0.966 338 D CA 1.309 55.299 54.000 -0.016 0.000 0.864 338 D CB -0.076 40.744 40.800 0.033 0.000 0.933 338 D HN 0.479 nan 8.370 nan 0.000 0.499 339 A N -0.570 122.176 122.820 -0.123 0.000 2.275 339 A HA 0.460 4.784 4.320 0.007 0.000 0.212 339 A C 1.698 179.213 177.584 -0.114 0.000 1.201 339 A CA 0.802 52.762 52.037 -0.129 0.000 0.843 339 A CB -0.110 18.740 19.000 -0.250 0.000 0.873 339 A HN 0.193 nan 8.150 nan 0.000 0.492 340 G N -0.733 108.005 108.800 -0.103 0.000 2.136 340 G HA2 -0.217 3.747 3.960 0.007 0.000 0.242 340 G HA3 -0.217 3.747 3.960 0.007 0.000 0.242 340 G C 0.056 174.882 174.900 -0.125 0.000 0.989 340 G CA 0.350 45.393 45.100 -0.095 0.000 0.682 340 G HN 0.464 nan 8.290 nan 0.000 0.522 341 I N 0.151 120.631 120.570 -0.151 0.000 2.428 341 I HA 0.368 4.543 4.170 0.007 0.000 0.296 341 I C 0.585 176.622 176.117 -0.133 0.000 0.985 341 I CA -0.665 60.539 61.300 -0.160 0.000 1.260 341 I CB 1.731 39.611 38.000 -0.200 0.000 1.389 341 I HN 0.019 nan 8.210 nan 0.000 0.484 342 K N 7.937 128.252 120.400 -0.142 0.000 2.354 342 K HA 0.406 4.731 4.320 0.007 0.000 0.257 342 K C -2.566 174.032 176.600 -0.003 0.000 1.062 342 K CA -1.689 54.521 56.287 -0.128 0.000 0.971 342 K CB 0.901 33.231 32.500 -0.283 0.000 1.305 342 K HN 0.163 nan 8.250 nan 0.000 0.449 343 P HA -0.072 nan 4.420 nan 0.000 0.268 343 P C 0.230 177.647 177.300 0.196 0.000 1.204 343 P CA -0.262 62.925 63.100 0.145 0.000 0.768 343 P CB 1.082 32.889 31.700 0.178 0.000 0.842 344 V N -0.159 119.852 119.914 0.161 0.000 3.502 344 V HA 0.345 4.469 4.120 0.007 0.000 0.288 344 V C 0.326 176.528 176.094 0.179 0.000 1.461 344 V CA 0.198 62.611 62.300 0.187 0.000 1.029 344 V CB 0.265 32.189 31.823 0.169 0.000 0.843 344 V HN 0.505 nan 8.190 nan 0.000 0.438 345 S N 0.210 116.019 115.700 0.181 0.000 2.603 345 S HA 0.767 5.242 4.470 0.007 0.000 0.274 345 S C -1.360 173.281 174.600 0.068 0.000 1.168 345 S CA -0.448 57.838 58.200 0.144 0.000 0.963 345 S CB 1.504 64.830 63.200 0.210 0.000 1.078 345 S HN 0.344 nan 8.310 nan 0.000 0.477 346 I N 3.758 124.302 120.570 -0.043 0.000 2.497 346 I HA 0.557 4.731 4.170 0.007 0.000 0.284 346 I C -0.165 175.879 176.117 -0.121 0.000 1.060 346 I CA -0.715 60.445 61.300 -0.233 0.000 1.071 346 I CB 1.696 39.408 38.000 -0.480 0.000 1.216 346 I HN 0.732 nan 8.210 nan 0.000 0.442 347 A N 4.411 127.133 122.820 -0.163 0.000 2.318 347 A HA 0.828 5.153 4.320 0.007 0.000 0.324 347 A C -0.456 176.904 177.584 -0.374 0.000 1.170 347 A CA -0.416 51.484 52.037 -0.228 0.000 0.810 347 A CB 1.067 19.995 19.000 -0.120 0.000 1.198 347 A HN 0.578 nan 8.150 nan 0.000 0.484 348 S N 1.352 116.751 115.700 -0.502 0.000 2.552 348 S HA 0.641 5.115 4.470 0.007 0.000 0.314 348 S C -1.462 172.816 174.600 -0.536 0.000 1.099 348 S CA -0.197 57.783 58.200 -0.366 0.000 1.070 348 S CB 0.477 63.606 63.200 -0.117 0.000 0.998 348 S HN 0.513 nan 8.310 nan 0.000 0.474 349 Y N 1.806 122.137 120.300 0.052 0.000 2.409 349 Y HA 0.575 5.121 4.550 -0.008 0.000 0.343 349 Y C 0.400 176.334 175.900 0.057 0.000 0.973 349 Y CA -0.987 57.150 58.100 0.062 0.000 1.064 349 Y CB 1.547 40.050 38.460 0.072 0.000 1.207 349 Y HN 0.538 nan 8.280 nan 0.000 0.452 350 N N 1.411 120.237 118.700 0.211 0.000 2.331 350 N HA 0.352 5.097 4.740 0.007 0.000 0.280 350 N C -1.776 173.830 175.510 0.159 0.000 1.155 350 N CA -0.898 52.214 53.050 0.104 0.000 0.822 350 N CB 2.533 41.062 38.487 0.071 0.000 1.619 350 N HN 0.868 nan 8.380 nan 0.000 0.476 351 H N -0.896 118.204 119.070 0.050 0.000 2.954 351 H HA 0.716 5.275 4.556 0.005 0.000 0.361 351 H C -1.099 174.238 175.328 0.015 0.000 1.122 351 H CA -0.950 55.117 56.048 0.031 0.000 1.217 351 H CB 1.244 31.009 29.762 0.005 0.000 1.776 351 H HN 0.507 nan 8.280 nan 0.000 0.533 352 L N -0.193 121.105 121.223 0.125 0.000 2.409 352 L HA 0.925 5.270 4.340 0.007 0.000 0.255 352 L C -0.213 176.671 176.870 0.023 0.000 1.027 352 L CA -1.035 53.845 54.840 0.068 0.000 0.834 352 L CB 2.395 44.505 42.059 0.085 0.000 1.426 352 L HN 0.894 nan 8.230 nan 0.000 0.411 353 G N 0.142 108.930 108.800 -0.019 0.000 3.863 353 G HA2 0.176 4.140 3.960 0.007 0.000 0.290 353 G HA3 0.176 4.140 3.960 0.007 0.000 0.290 353 G C -0.141 174.811 174.900 0.087 0.000 1.018 353 G CA -0.177 44.830 45.100 -0.156 0.000 0.824 353 G HN 0.750 nan 8.290 nan 0.000 0.507 354 N N -0.739 118.072 118.700 0.184 0.000 2.448 354 N HA 0.093 4.838 4.740 0.007 0.000 0.274 354 N C 1.054 176.724 175.510 0.266 0.000 1.239 354 N CA -0.854 52.303 53.050 0.178 0.000 0.982 354 N CB 0.428 38.978 38.487 0.105 0.000 1.199 354 N HN -0.080 nan 8.380 nan 0.000 0.576 355 N N -0.752 118.054 118.700 0.177 0.000 2.149 355 N HA -0.248 4.497 4.740 0.007 0.000 0.188 355 N C 0.559 176.163 175.510 0.156 0.000 1.019 355 N CA 1.289 54.449 53.050 0.183 0.000 0.857 355 N CB -0.123 38.426 38.487 0.104 0.000 0.997 355 N HN 0.641 nan 8.380 nan 0.000 0.426 356 D N -0.050 120.425 120.400 0.125 0.000 2.103 356 D HA -0.126 4.519 4.640 0.007 0.000 0.190 356 D C 1.903 178.295 176.300 0.152 0.000 0.997 356 D CA 1.861 55.927 54.000 0.110 0.000 0.833 356 D CB -0.820 40.038 40.800 0.095 0.000 0.961 356 D HN 0.374 nan 8.370 nan 0.000 0.447 357 G N -1.200 107.736 108.800 0.227 0.000 2.442 357 G HA2 -0.311 3.653 3.960 0.007 0.000 0.219 357 G HA3 -0.311 3.653 3.960 0.007 0.000 0.219 357 G C 1.750 176.793 174.900 0.239 0.000 1.141 357 G CA 0.936 46.227 45.100 0.319 0.000 0.763 357 G HN 0.494 nan 8.290 nan 0.000 0.554 358 Y N 1.125 121.330 120.300 -0.157 0.000 2.145 358 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 358 Y C 2.900 178.630 175.900 -0.284 0.000 1.145 358 Y CA 1.226 58.929 58.100 -0.662 0.000 1.148 358 Y CB 0.021 38.165 38.460 -0.527 0.000 0.981 358 Y HN 0.301 nan 8.280 nan 0.000 0.507 359 N N 0.851 119.498 118.700 -0.089 0.000 2.244 359 N HA -0.167 4.577 4.740 0.007 0.000 0.183 359 N C 1.531 177.030 175.510 -0.019 0.000 1.016 359 N CA 1.226 54.208 53.050 -0.114 0.000 0.866 359 N CB -0.262 38.205 38.487 -0.033 0.000 0.980 359 N HN 0.453 nan 8.380 nan 0.000 0.430 360 L N 1.179 122.438 121.223 0.061 0.000 2.478 360 L HA -0.001 4.343 4.340 0.007 0.000 0.223 360 L C 2.375 179.318 176.870 0.123 0.000 1.140 360 L CA 0.583 55.507 54.840 0.139 0.000 0.842 360 L CB -0.367 41.814 42.059 0.204 0.000 0.953 360 L HN 0.212 nan 8.230 nan 0.000 0.452 361 S N 0.206 115.935 115.700 0.048 0.000 2.469 361 S HA -0.019 4.456 4.470 0.007 0.000 0.238 361 S C 1.080 175.691 174.600 0.018 0.000 0.998 361 S CA 0.362 58.582 58.200 0.034 0.000 0.957 361 S CB -0.344 62.863 63.200 0.012 0.000 0.764 361 S HN 0.278 nan 8.310 nan 0.000 0.514 362 A N 2.235 125.067 122.820 0.019 0.000 2.301 362 A HA 0.652 4.976 4.320 0.007 0.000 0.298 362 A C -1.243 176.401 177.584 0.101 0.000 1.185 362 A CA -1.912 50.142 52.037 0.029 0.000 0.830 362 A CB 0.595 19.594 19.000 -0.003 0.000 1.112 362 A HN 0.196 nan 8.150 nan 0.000 0.508 363 P HA -0.202 nan 4.420 nan 0.000 0.216 363 P C 1.069 178.468 177.300 0.165 0.000 1.153 363 P CA 1.600 64.801 63.100 0.167 0.000 0.858 363 P CB 0.160 31.922 31.700 0.104 0.000 0.789 364 K N -1.088 119.372 120.400 0.100 0.000 2.211 364 K HA -0.134 4.190 4.320 0.007 0.000 0.203 364 K C 2.075 178.741 176.600 0.110 0.000 1.050 364 K CA 1.145 57.481 56.287 0.082 0.000 0.945 364 K CB -0.181 32.347 32.500 0.047 0.000 0.732 364 K HN 0.142 nan 8.250 nan 0.000 0.451 365 Q N -0.166 119.709 119.800 0.126 0.000 2.089 365 Q HA -0.024 4.320 4.340 0.007 0.000 0.195 365 Q C 1.726 177.819 176.000 0.155 0.000 0.963 365 Q CA 0.985 56.869 55.803 0.135 0.000 0.834 365 Q CB -0.307 28.503 28.738 0.120 0.000 0.906 365 Q HN 0.272 nan 8.270 nan 0.000 0.452 366 F N 1.199 121.185 119.950 0.060 0.000 2.134 366 F HA -0.146 4.392 4.527 0.018 0.000 0.299 366 F C 2.166 177.998 175.800 0.054 0.000 1.097 366 F CA 1.329 59.363 58.000 0.057 0.000 1.264 366 F CB -0.045 38.983 39.000 0.047 0.000 1.001 366 F HN -0.062 nan 8.300 nan 0.000 0.479 367 R N 0.799 121.203 120.500 -0.161 0.000 2.139 367 R HA -0.148 4.196 4.340 0.007 0.000 0.243 367 R C 2.168 178.327 176.300 -0.236 0.000 1.145 367 R CA 1.952 57.890 56.100 -0.269 0.000 0.976 367 R CB -1.022 29.241 30.300 -0.061 0.000 0.866 367 R HN 0.357 nan 8.270 nan 0.000 0.449 368 S N 0.103 115.786 115.700 -0.029 0.000 2.356 368 S HA -0.143 4.332 4.470 0.007 0.000 0.223 368 S C 1.744 176.385 174.600 0.068 0.000 1.032 368 S CA 1.602 59.939 58.200 0.228 0.000 1.005 368 S CB -0.276 63.105 63.200 0.301 0.000 0.867 368 S HN 0.402 nan 8.310 nan 0.000 0.449 369 K N 1.214 121.562 120.400 -0.087 0.000 2.217 369 K HA 0.007 4.331 4.320 0.007 0.000 0.202 369 K C 2.053 178.510 176.600 -0.239 0.000 1.051 369 K CA 0.948 57.165 56.287 -0.115 0.000 0.952 369 K CB -0.020 32.443 32.500 -0.061 0.000 0.736 369 K HN 0.330 nan 8.250 nan 0.000 0.453 370 E N 0.245 120.142 120.200 -0.505 0.000 2.274 370 E HA -0.109 4.246 4.350 0.007 0.000 0.194 370 E C 1.578 178.024 176.600 -0.257 0.000 0.996 370 E CA 0.638 56.746 56.400 -0.487 0.000 0.840 370 E CB 0.104 29.340 29.700 -0.773 0.000 0.772 370 E HN 0.382 nan 8.360 nan 0.000 0.491 371 I N 0.464 120.913 120.570 -0.201 0.000 2.333 371 I HA -0.202 3.973 4.170 0.007 0.000 0.246 371 I C 2.568 178.651 176.117 -0.057 0.000 1.106 371 I CA 0.917 62.138 61.300 -0.132 0.000 1.411 371 I CB -0.230 37.677 38.000 -0.155 0.000 1.082 371 I HN 0.109 nan 8.210 nan 0.000 0.420 372 S N 1.343 117.031 115.700 -0.019 0.000 2.345 372 S HA -0.116 4.358 4.470 0.007 0.000 0.219 372 S C 1.913 176.517 174.600 0.007 0.000 1.031 372 S CA 0.635 58.845 58.200 0.016 0.000 0.984 372 S CB -0.543 62.683 63.200 0.043 0.000 0.874 372 S HN 0.329 nan 8.310 nan 0.000 0.451 373 K N 1.410 121.804 120.400 -0.009 0.000 2.360 373 K HA 0.061 4.385 4.320 0.007 0.000 0.201 373 K C 2.129 178.754 176.600 0.041 0.000 1.046 373 K CA 1.189 57.483 56.287 0.012 0.000 0.940 373 K CB -0.227 32.274 32.500 0.000 0.000 0.748 373 K HN 0.379 nan 8.250 nan 0.000 0.465 374 S N 0.372 116.070 115.700 -0.003 0.000 2.387 374 S HA -0.083 4.391 4.470 0.007 0.000 0.221 374 S C 1.929 176.577 174.600 0.079 0.000 1.041 374 S CA 0.632 58.849 58.200 0.027 0.000 0.959 374 S CB -0.060 63.091 63.200 -0.082 0.000 0.843 374 S HN 0.268 nan 8.310 nan 0.000 0.488 375 S N 1.404 117.121 115.700 0.028 0.000 2.441 375 S HA -0.137 4.338 4.470 0.007 0.000 0.242 375 S C 1.897 176.513 174.600 0.027 0.000 1.018 375 S CA 1.161 59.373 58.200 0.020 0.000 0.988 375 S CB -0.592 62.613 63.200 0.009 0.000 0.778 375 S HN 0.339 nan 8.310 nan 0.000 0.498 376 V N 2.576 122.515 119.914 0.040 0.000 2.392 376 V HA -0.132 3.992 4.120 0.007 0.000 0.249 376 V C 1.878 177.977 176.094 0.008 0.000 1.059 376 V CA 2.149 64.466 62.300 0.029 0.000 1.051 376 V CB -0.593 31.251 31.823 0.035 0.000 0.658 376 V HN 0.773 nan 8.190 nan 0.000 0.455 377 I N -2.777 117.790 120.570 -0.005 0.000 3.251 377 I HA 0.012 4.187 4.170 0.007 0.000 0.277 377 I C 1.771 177.838 176.117 -0.083 0.000 1.268 377 I CA 1.354 62.616 61.300 -0.063 0.000 1.449 377 I CB -0.701 37.211 38.000 -0.147 0.000 1.083 377 I HN 0.165 nan 8.210 nan 0.000 0.464 378 D N 1.988 122.360 120.400 -0.046 0.000 2.224 378 D HA -0.148 4.496 4.640 0.007 0.000 0.205 378 D C 1.461 177.736 176.300 -0.042 0.000 0.965 378 D CA 1.101 55.067 54.000 -0.057 0.000 0.852 378 D CB -0.080 40.703 40.800 -0.028 0.000 0.947 378 D HN 0.497 nan 8.370 nan 0.000 0.494 379 D N 0.811 121.203 120.400 -0.014 0.000 2.117 379 D HA -0.052 4.592 4.640 0.007 0.000 0.198 379 D C 2.371 178.670 176.300 -0.002 0.000 0.982 379 D CA 0.343 54.350 54.000 0.013 0.000 0.828 379 D CB 0.070 40.887 40.800 0.029 0.000 0.967 379 D HN 0.271 nan 8.370 nan 0.000 0.464 380 I N 1.040 121.595 120.570 -0.026 0.000 2.202 380 I HA -0.219 3.955 4.170 0.007 0.000 0.242 380 I C 2.551 178.627 176.117 -0.068 0.000 1.091 380 I CA 0.688 61.974 61.300 -0.023 0.000 1.368 380 I CB -0.140 37.846 38.000 -0.024 0.000 1.058 380 I HN -0.056 nan 8.210 nan 0.000 0.410 381 I N 1.002 121.434 120.570 -0.230 0.000 2.151 381 I HA -0.340 3.834 4.170 0.007 0.000 0.243 381 I C 2.764 178.813 176.117 -0.113 0.000 1.080 381 I CA 1.659 62.673 61.300 -0.477 0.000 1.339 381 I CB -0.503 37.171 38.000 -0.542 0.000 1.039 381 I HN 0.217 nan 8.210 nan 0.000 0.409 382 A N 0.463 123.255 122.820 -0.046 0.000 2.015 382 A HA -0.188 4.137 4.320 0.007 0.000 0.219 382 A C 2.381 180.004 177.584 0.065 0.000 1.163 382 A CA 1.822 53.878 52.037 0.031 0.000 0.646 382 A CB -0.659 18.364 19.000 0.038 0.000 0.806 382 A HN 0.560 nan 8.150 nan 0.000 0.448 383 S N -0.727 115.008 115.700 0.058 0.000 2.515 383 S HA -0.014 4.461 4.470 0.007 0.000 0.231 383 S C 0.564 175.213 174.600 0.081 0.000 0.987 383 S CA 0.655 58.891 58.200 0.061 0.000 0.936 383 S CB -0.232 62.996 63.200 0.046 0.000 0.766 383 S HN 0.447 nan 8.310 nan 0.000 0.528 384 N N 1.575 120.357 118.700 0.136 0.000 2.609 384 N HA 0.164 4.908 4.740 0.007 0.000 0.268 384 N C -1.054 174.558 175.510 0.170 0.000 1.106 384 N CA -0.206 52.930 53.050 0.142 0.000 0.823 384 N CB 1.723 40.303 38.487 0.155 0.000 1.263 384 N HN 0.299 nan 8.380 nan 0.000 0.533 385 D N 2.987 123.459 120.400 0.120 0.000 2.328 385 D HA 0.060 4.705 4.640 0.007 0.000 0.226 385 D C 1.415 177.749 176.300 0.056 0.000 1.066 385 D CA 0.049 54.114 54.000 0.109 0.000 0.861 385 D CB 0.248 41.112 40.800 0.106 0.000 0.912 385 D HN 0.529 nan 8.370 nan 0.000 0.521 386 I N -0.242 120.344 120.570 0.027 0.000 2.400 386 I HA -0.107 4.067 4.170 0.007 0.000 0.248 386 I C 2.215 178.285 176.117 -0.079 0.000 1.109 386 I CA 0.588 61.880 61.300 -0.014 0.000 1.425 386 I CB 0.054 38.043 38.000 -0.018 0.000 1.094 386 I HN -0.007 nan 8.210 nan 0.000 0.425 387 L N -0.827 120.306 121.223 -0.151 0.000 2.145 387 L HA -0.025 4.319 4.340 0.007 0.000 0.201 387 L C 0.227 176.813 176.870 -0.474 0.000 1.075 387 L CA 0.629 55.242 54.840 -0.378 0.000 0.773 387 L CB -0.272 41.425 42.059 -0.604 0.000 0.936 387 L HN 0.099 nan 8.230 nan 0.000 0.451 388 Y N 1.650 121.954 120.300 0.007 0.000 2.504 388 Y HA 0.300 4.855 4.550 0.008 0.000 0.339 388 Y C -0.117 175.795 175.900 0.019 0.000 0.974 388 Y CA -1.022 57.086 58.100 0.013 0.000 1.232 388 Y CB 0.193 38.663 38.460 0.016 0.000 1.108 388 Y HN 0.238 nan 8.280 nan 0.000 0.509 389 N N -1.078 117.688 118.700 0.110 0.000 2.934 389 N HA 0.226 4.971 4.740 0.007 0.000 0.253 389 N C -0.391 175.157 175.510 0.064 0.000 1.466 389 N CA -0.876 52.222 53.050 0.080 0.000 0.858 389 N CB 0.834 39.349 38.487 0.046 0.000 1.459 389 N HN 0.148 nan 8.380 nan 0.000 0.532 390 D N -0.476 119.954 120.400 0.051 0.000 2.309 390 D HA -0.127 4.518 4.640 0.007 0.000 0.212 390 D C 0.937 177.255 176.300 0.031 0.000 0.968 390 D CA 1.084 55.109 54.000 0.041 0.000 0.882 390 D CB 0.280 41.101 40.800 0.034 0.000 0.918 390 D HN 0.591 nan 8.370 nan 0.000 0.503 391 K N 0.420 120.834 120.400 0.024 0.000 2.067 391 K HA 0.047 4.371 4.320 0.007 0.000 0.203 391 K C 1.995 178.602 176.600 0.011 0.000 1.048 391 K CA 0.334 56.630 56.287 0.014 0.000 0.954 391 K CB 0.219 32.723 32.500 0.007 0.000 0.737 391 K HN 0.049 nan 8.250 nan 0.000 0.444 392 L N 0.006 121.232 121.223 0.005 0.000 2.529 392 L HA 0.270 4.615 4.340 0.007 0.000 0.223 392 L C 0.360 177.238 176.870 0.013 0.000 1.113 392 L CA 0.098 54.933 54.840 -0.008 0.000 0.861 392 L CB 0.435 42.467 42.059 -0.045 0.000 1.012 392 L HN 0.407 nan 8.230 nan 0.000 0.461 393 G N 1.766 110.590 108.800 0.040 0.000 3.067 393 G HA2 -0.157 3.807 3.960 0.007 0.000 0.686 393 G HA3 -0.157 3.807 3.960 0.007 0.000 0.686 393 G C 0.005 174.987 174.900 0.136 0.000 1.119 393 G CA -0.207 44.938 45.100 0.075 0.000 0.790 393 G HN 0.379 nan 8.290 nan 0.000 0.605 394 K N 0.545 121.041 120.400 0.161 0.000 2.414 394 K HA 0.404 4.728 4.320 0.007 0.000 0.204 394 K C 0.563 177.272 176.600 0.181 0.000 1.026 394 K CA -0.498 55.936 56.287 0.245 0.000 1.108 394 K CB 0.950 33.544 32.500 0.157 0.000 0.855 394 K HN 0.265 nan 8.250 nan 0.000 0.517 395 K N 1.493 121.988 120.400 0.159 0.000 2.156 395 K HA 0.387 4.711 4.320 0.007 0.000 0.250 395 K C -1.157 175.505 176.600 0.103 0.000 0.955 395 K CA -0.853 55.482 56.287 0.081 0.000 0.855 395 K CB 2.080 34.621 32.500 0.067 0.000 1.101 395 K HN -0.045 nan 8.250 nan 0.000 0.434 396 V N 3.310 123.241 119.914 0.029 0.000 2.419 396 V HA 0.106 4.231 4.120 0.007 0.000 0.287 396 V C -1.017 175.108 176.094 0.053 0.000 1.017 396 V CA -1.131 61.196 62.300 0.045 0.000 0.844 396 V CB 1.487 33.280 31.823 -0.050 0.000 1.011 396 V HN 0.690 nan 8.190 nan 0.000 0.429 397 D N 3.205 123.654 120.400 0.081 0.000 2.493 397 D HA 0.206 4.850 4.640 0.007 0.000 0.240 397 D C -0.089 176.279 176.300 0.114 0.000 1.142 397 D CA 1.006 55.058 54.000 0.086 0.000 0.872 397 D CB 0.207 41.057 40.800 0.083 0.000 1.173 397 D HN 0.729 nan 8.370 nan 0.000 0.467 398 H N 0.283 119.336 119.070 -0.027 0.000 2.974 398 H HA 0.529 5.095 4.556 0.016 0.000 0.366 398 H C -1.288 174.002 175.328 -0.064 0.000 1.155 398 H CA -1.095 54.916 56.048 -0.063 0.000 1.186 398 H CB 1.250 30.973 29.762 -0.064 0.000 1.799 398 H HN 0.625 nan 8.280 nan 0.000 0.541 399 C N 5.317 124.566 119.300 -0.086 0.000 2.782 399 C HA 0.610 5.074 4.460 0.007 0.000 0.328 399 C C -1.515 173.294 174.990 -0.301 0.000 1.145 399 C CA -0.864 58.029 59.018 -0.209 0.000 1.358 399 C CB 0.491 28.173 27.740 -0.096 0.000 1.841 399 C HN 0.595 nan 8.230 nan 0.000 0.477 400 I N 4.200 124.637 120.570 -0.221 0.000 2.410 400 I HA 0.571 4.745 4.170 0.007 0.000 0.286 400 I C -0.357 175.822 176.117 0.104 0.000 1.009 400 I CA -0.389 60.850 61.300 -0.102 0.000 1.111 400 I CB 1.537 39.484 38.000 -0.089 0.000 1.262 400 I HN 0.679 nan 8.210 nan 0.000 0.443 401 V N 7.582 127.531 119.914 0.059 0.000 2.540 401 V HA 0.564 4.689 4.120 0.007 0.000 0.302 401 V C -0.094 176.055 176.094 0.092 0.000 1.035 401 V CA -0.525 61.827 62.300 0.087 0.000 0.873 401 V CB 2.800 34.747 31.823 0.206 0.000 0.992 401 V HN 0.438 nan 8.190 nan 0.000 0.428 402 I N 5.089 125.623 120.570 -0.060 0.000 2.478 402 I HA 0.539 4.713 4.170 0.007 0.000 0.287 402 I C -0.584 175.506 176.117 -0.044 0.000 1.042 402 I CA -0.716 60.597 61.300 0.023 0.000 1.067 402 I CB 1.911 39.999 38.000 0.146 0.000 1.233 402 I HN 0.401 nan 8.210 nan 0.000 0.431 403 K N 5.067 125.513 120.400 0.076 0.000 2.259 403 K HA 0.380 4.704 4.320 0.007 0.000 0.249 403 K C -1.166 175.535 176.600 0.169 0.000 0.942 403 K CA -0.871 55.465 56.287 0.081 0.000 0.816 403 K CB 2.589 35.118 32.500 0.048 0.000 1.155 403 K HN 0.492 nan 8.250 nan 0.000 0.428 404 Y N 2.947 123.272 120.300 0.042 0.000 2.425 404 Y HA 0.198 4.748 4.550 0.001 0.000 0.347 404 Y C -0.463 175.454 175.900 0.027 0.000 0.976 404 Y CA -0.362 57.774 58.100 0.060 0.000 1.190 404 Y CB 0.630 39.141 38.460 0.085 0.000 1.136 404 Y HN 0.301 nan 8.280 nan 0.000 0.517 405 M N 7.598 126.959 119.600 -0.399 0.000 2.182 405 M HA 0.151 4.635 4.480 0.007 0.000 0.285 405 M C 0.967 176.970 176.300 -0.496 0.000 0.956 405 M CA -0.371 54.703 55.300 -0.377 0.000 0.878 405 M CB 1.098 33.590 32.600 -0.180 0.000 1.373 405 M HN 0.791 nan 8.290 nan 0.000 0.393 406 K N 2.064 121.959 120.400 -0.842 0.000 2.071 406 K HA -0.202 4.123 4.320 0.007 0.000 0.217 406 K C -1.015 175.435 176.600 -0.251 0.000 1.054 406 K CA 2.210 58.143 56.287 -0.589 0.000 0.937 406 K CB -0.488 31.766 32.500 -0.411 0.000 0.719 406 K HN 0.286 nan 8.250 nan 0.000 0.454 407 P HA -0.168 nan 4.420 nan 0.000 0.217 407 P C 1.168 178.434 177.300 -0.057 0.000 1.148 407 P CA 1.562 64.604 63.100 -0.097 0.000 0.828 407 P CB -0.100 31.550 31.700 -0.084 0.000 0.783 408 V N -4.787 115.101 119.914 -0.042 0.000 3.510 408 V HA 0.224 4.349 4.120 0.007 0.000 0.270 408 V C 1.426 177.515 176.094 -0.010 0.000 1.201 408 V CA 0.610 62.914 62.300 0.006 0.000 1.166 408 V CB -1.549 30.319 31.823 0.076 0.000 0.825 408 V HN 0.307 nan 8.190 nan 0.000 0.484 409 G N 1.313 110.092 108.800 -0.035 0.000 2.652 409 G HA2 -0.528 3.437 3.960 0.007 0.000 0.318 409 G HA3 -0.528 3.437 3.960 0.007 0.000 0.318 409 G C 0.570 175.474 174.900 0.007 0.000 1.295 409 G CA 1.080 46.170 45.100 -0.016 0.000 0.999 409 G HN 0.644 nan 8.290 nan 0.000 0.548 410 D N 0.519 120.926 120.400 0.012 0.000 2.347 410 D HA 0.170 4.814 4.640 0.007 0.000 0.215 410 D C 1.520 177.827 176.300 0.011 0.000 0.976 410 D CA 1.113 55.124 54.000 0.019 0.000 0.884 410 D CB -0.189 40.620 40.800 0.015 0.000 0.915 410 D HN 0.309 nan 8.370 nan 0.000 0.526 411 S N 1.205 116.907 115.700 0.004 0.000 3.065 411 S HA 0.011 4.485 4.470 0.007 0.000 0.311 411 S C 0.068 174.647 174.600 -0.034 0.000 1.204 411 S CA -0.357 57.840 58.200 -0.006 0.000 1.040 411 S CB 0.210 63.411 63.200 0.002 0.000 1.436 411 S HN 0.198 nan 8.310 nan 0.000 0.532 412 K N 2.939 123.314 120.400 -0.041 0.000 2.401 412 K HA 0.200 4.524 4.320 0.007 0.000 0.278 412 K C -0.766 175.731 176.600 -0.171 0.000 1.018 412 K CA -0.133 56.101 56.287 -0.087 0.000 0.981 412 K CB 0.467 32.943 32.500 -0.042 0.000 0.933 412 K HN 0.242 nan 8.250 nan 0.000 0.477 413 V N 3.075 122.784 119.914 -0.342 0.000 2.417 413 V HA 0.522 4.646 4.120 0.007 0.000 0.291 413 V C -0.392 175.479 176.094 -0.371 0.000 1.024 413 V CA -0.832 61.200 62.300 -0.446 0.000 0.861 413 V CB 1.213 32.632 31.823 -0.674 0.000 0.985 413 V HN 0.905 nan 8.190 nan 0.000 0.436 414 A N 6.498 129.160 122.820 -0.263 0.000 2.330 414 A HA 0.932 5.257 4.320 0.007 0.000 0.313 414 A C -0.656 176.881 177.584 -0.079 0.000 1.124 414 A CA -0.603 51.364 52.037 -0.116 0.000 0.774 414 A CB 1.117 20.084 19.000 -0.056 0.000 1.198 414 A HN 0.816 nan 8.150 nan 0.000 0.465 415 M N 2.762 122.392 119.600 0.051 0.000 2.093 415 M HA 0.364 4.848 4.480 0.007 0.000 0.297 415 M C -1.555 174.854 176.300 0.181 0.000 0.938 415 M CA -0.439 54.950 55.300 0.149 0.000 0.920 415 M CB 1.792 34.535 32.600 0.239 0.000 1.517 415 M HN 0.609 nan 8.290 nan 0.000 0.427 416 D N 1.579 122.071 120.400 0.153 0.000 2.374 416 D HA 0.533 5.178 4.640 0.007 0.000 0.239 416 D C -0.830 175.559 176.300 0.148 0.000 0.991 416 D CA -0.342 53.711 54.000 0.089 0.000 0.960 416 D CB 1.765 42.613 40.800 0.081 0.000 1.284 416 D HN 0.422 nan 8.370 nan 0.000 0.512 417 E N 0.862 121.083 120.200 0.036 0.000 2.317 417 E HA 0.166 4.520 4.350 0.007 0.000 0.270 417 E C -1.424 175.215 176.600 0.066 0.000 0.899 417 E CA -0.585 55.904 56.400 0.147 0.000 0.814 417 E CB 0.931 30.722 29.700 0.151 0.000 1.296 417 E HN 0.347 nan 8.360 nan 0.000 0.404 418 Y N 2.479 122.860 120.300 0.134 0.000 2.335 418 Y HA 0.280 4.837 4.550 0.013 0.000 0.339 418 Y C -0.451 175.576 175.900 0.211 0.000 0.987 418 Y CA -0.602 57.578 58.100 0.134 0.000 1.140 418 Y CB 0.871 39.387 38.460 0.094 0.000 1.173 418 Y HN 0.406 nan 8.280 nan 0.000 0.486 419 Y N 2.567 122.972 120.300 0.174 0.000 2.334 419 Y HA 0.607 5.162 4.550 0.008 0.000 0.336 419 Y C -0.457 175.539 175.900 0.160 0.000 0.960 419 Y CA -0.379 57.811 58.100 0.150 0.000 1.164 419 Y CB 0.850 39.372 38.460 0.104 0.000 1.155 419 Y HN 0.614 nan 8.280 nan 0.000 0.478 420 S N 4.218 119.808 115.700 -0.184 0.000 2.599 420 S HA 0.405 4.879 4.470 0.007 0.000 0.294 420 S C -1.251 173.183 174.600 -0.277 0.000 1.094 420 S CA -1.121 56.987 58.200 -0.153 0.000 0.931 420 S CB 1.800 64.961 63.200 -0.065 0.000 1.093 420 S HN 0.642 nan 8.310 nan 0.000 0.488 421 E N 1.172 121.232 120.200 -0.233 0.000 2.216 421 E HA 0.499 4.854 4.350 0.007 0.000 0.279 421 E C -0.750 175.683 176.600 -0.279 0.000 0.997 421 E CA -0.375 55.814 56.400 -0.352 0.000 0.817 421 E CB 0.985 30.520 29.700 -0.275 0.000 1.096 421 E HN 0.361 nan 8.360 nan 0.000 0.393 422 L N 2.113 123.150 121.223 -0.310 0.000 2.299 422 L HA 0.498 4.843 4.340 0.007 0.000 0.268 422 L C 0.450 177.208 176.870 -0.187 0.000 1.012 422 L CA -1.362 53.357 54.840 -0.201 0.000 0.816 422 L CB 0.856 42.821 42.059 -0.156 0.000 1.355 422 L HN 0.539 nan 8.230 nan 0.000 0.457 423 M N 0.064 119.587 119.600 -0.130 0.000 2.232 423 M HA 0.277 4.761 4.480 0.007 0.000 0.321 423 M C 0.099 176.339 176.300 -0.100 0.000 1.101 423 M CA -0.073 55.163 55.300 -0.106 0.000 1.181 423 M CB 0.164 32.719 32.600 -0.075 0.000 1.432 423 M HN 0.432 nan 8.290 nan 0.000 0.457 424 L N 1.700 122.874 121.223 -0.081 0.000 3.739 424 L HA -0.281 4.063 4.340 0.007 0.000 0.442 424 L C 0.958 177.790 176.870 -0.065 0.000 1.241 424 L CA 0.745 55.549 54.840 -0.060 0.000 0.819 424 L CB -2.704 39.331 42.059 -0.040 0.000 1.679 424 L HN 1.334 nan 8.230 nan 0.000 0.889 425 G N -1.897 106.842 108.800 -0.102 0.000 2.179 425 G HA2 -0.201 3.763 3.960 0.007 0.000 0.260 425 G HA3 -0.201 3.763 3.960 0.007 0.000 0.260 425 G C 0.625 175.426 174.900 -0.165 0.000 0.977 425 G CA 0.173 45.214 45.100 -0.098 0.000 0.641 425 G HN 1.116 nan 8.290 nan 0.000 0.533 426 G N -0.922 107.760 108.800 -0.198 0.000 2.599 426 G HA2 0.559 4.524 3.960 0.007 0.000 0.264 426 G HA3 0.559 4.524 3.960 0.007 0.000 0.264 426 G C -0.366 174.256 174.900 -0.462 0.000 1.200 426 G CA -0.120 44.877 45.100 -0.172 0.000 0.896 426 G HN 0.505 nan 8.290 nan 0.000 0.536 427 H N -0.798 118.222 119.070 -0.084 0.000 2.980 427 H HA 0.332 4.893 4.556 0.008 0.000 0.367 427 H C -0.974 174.281 175.328 -0.121 0.000 1.206 427 H CA -0.648 55.284 56.048 -0.193 0.000 1.126 427 H CB 2.375 31.988 29.762 -0.249 0.000 1.838 427 H HN 0.584 nan 8.280 nan 0.000 0.552 428 N N 1.155 119.826 118.700 -0.047 0.000 2.346 428 N HA 0.218 4.962 4.740 0.007 0.000 0.289 428 N C -1.121 174.451 175.510 0.104 0.000 1.027 428 N CA -0.420 52.646 53.050 0.027 0.000 0.864 428 N CB 2.346 40.827 38.487 -0.010 0.000 1.370 428 N HN 0.468 nan 8.380 nan 0.000 0.481 429 R N 5.262 125.879 120.500 0.195 0.000 2.388 429 R HA 0.436 4.781 4.340 0.007 0.000 0.314 429 R C -1.107 175.320 176.300 0.212 0.000 0.959 429 R CA -0.452 55.823 56.100 0.292 0.000 0.851 429 R CB 0.689 31.184 30.300 0.325 0.000 1.168 429 R HN 0.550 nan 8.270 nan 0.000 0.472 430 I N 3.675 124.387 120.570 0.237 0.000 2.362 430 I HA 0.248 4.422 4.170 0.007 0.000 0.289 430 I C -0.264 176.012 176.117 0.266 0.000 0.994 430 I CA -0.588 60.833 61.300 0.201 0.000 1.158 430 I CB 2.009 40.090 38.000 0.136 0.000 1.315 430 I HN 0.593 nan 8.210 nan 0.000 0.451 431 S N 7.000 122.824 115.700 0.207 0.000 2.502 431 S HA 0.781 5.256 4.470 0.007 0.000 0.304 431 S C -0.733 173.984 174.600 0.195 0.000 1.097 431 S CA -0.739 57.589 58.200 0.213 0.000 1.045 431 S CB 1.728 65.029 63.200 0.168 0.000 1.019 431 S HN 0.447 nan 8.310 nan 0.000 0.481 432 I N 2.798 123.501 120.570 0.221 0.000 2.797 432 I HA 0.473 4.648 4.170 0.007 0.000 0.307 432 I C -0.343 175.904 176.117 0.216 0.000 1.033 432 I CA -0.754 60.664 61.300 0.197 0.000 1.071 432 I CB 2.058 40.172 38.000 0.190 0.000 1.255 432 I HN 0.761 nan 8.210 nan 0.000 0.445 433 H N 4.547 123.669 119.070 0.086 0.000 3.177 433 H HA 0.325 4.886 4.556 0.007 0.000 0.314 433 H C -1.813 173.545 175.328 0.050 0.000 1.059 433 H CA -0.482 55.607 56.048 0.069 0.000 1.515 433 H CB 1.318 31.116 29.762 0.061 0.000 1.672 433 H HN 0.535 nan 8.280 nan 0.000 0.514 434 N N 4.731 123.316 118.700 -0.191 0.000 2.446 434 N HA 0.282 5.027 4.740 0.007 0.000 0.265 434 N C -1.285 174.105 175.510 -0.200 0.000 0.975 434 N CA -0.296 52.686 53.050 -0.114 0.000 0.928 434 N CB 1.541 40.003 38.487 -0.042 0.000 1.160 434 N HN 0.245 nan 8.380 nan 0.000 0.495 435 V N 2.434 122.283 119.914 -0.107 0.000 2.769 435 V HA 0.736 4.860 4.120 0.007 0.000 0.312 435 V C -0.000 176.081 176.094 -0.022 0.000 1.061 435 V CA -0.781 61.468 62.300 -0.085 0.000 0.931 435 V CB 1.130 32.943 31.823 -0.016 0.000 1.010 435 V HN 0.973 nan 8.190 nan 0.000 0.433 436 C N 1.498 120.787 119.300 -0.019 0.000 3.068 436 C HA 0.510 4.974 4.460 0.007 0.000 0.344 436 C C -0.976 174.018 174.990 0.008 0.000 1.223 436 C CA -0.972 58.050 59.018 0.007 0.000 1.153 436 C CB 0.816 28.566 27.740 0.017 0.000 1.396 436 C HN 0.876 nan 8.230 nan 0.000 0.485 437 E N 1.795 122.007 120.200 0.020 0.000 2.238 437 E HA 0.157 4.511 4.350 0.007 0.000 0.264 437 E C 0.789 177.402 176.600 0.022 0.000 1.136 437 E CA 0.332 56.744 56.400 0.019 0.000 0.929 437 E CB 0.417 30.130 29.700 0.022 0.000 1.010 437 E HN 0.618 nan 8.360 nan 0.000 0.440 438 D N 1.864 122.275 120.400 0.018 0.000 2.149 438 D HA -0.177 4.467 4.640 0.007 0.000 0.194 438 D C 1.032 177.350 176.300 0.030 0.000 1.001 438 D CA 1.392 55.406 54.000 0.024 0.000 0.849 438 D CB 0.210 41.026 40.800 0.026 0.000 0.939 438 D HN 0.319 nan 8.370 nan 0.000 0.449 439 S N -0.612 115.104 115.700 0.026 0.000 2.481 439 S HA 0.018 4.492 4.470 0.007 0.000 0.231 439 S C 1.981 176.599 174.600 0.031 0.000 0.996 439 S CA 0.103 58.317 58.200 0.024 0.000 0.942 439 S CB 0.065 63.272 63.200 0.012 0.000 0.768 439 S HN 0.326 nan 8.310 nan 0.000 0.520 440 L N 0.457 121.701 121.223 0.034 0.000 2.478 440 L HA 0.154 4.499 4.340 0.007 0.000 0.223 440 L C 1.814 178.725 176.870 0.068 0.000 1.140 440 L CA 0.627 55.495 54.840 0.046 0.000 0.842 440 L CB -0.188 41.898 42.059 0.044 0.000 0.953 440 L HN 0.317 nan 8.230 nan 0.000 0.452 441 L N -1.291 119.970 121.223 0.063 0.000 2.425 441 L HA 0.124 4.469 4.340 0.007 0.000 0.215 441 L C 2.594 179.511 176.870 0.078 0.000 1.065 441 L CA 0.531 55.415 54.840 0.074 0.000 0.842 441 L CB -0.067 42.028 42.059 0.060 0.000 1.033 441 L HN 0.151 nan 8.230 nan 0.000 0.474 442 A N -0.529 122.328 122.820 0.062 0.000 1.930 442 A HA -0.110 4.215 4.320 0.007 0.000 0.215 442 A C 2.209 179.825 177.584 0.053 0.000 1.176 442 A CA 1.787 53.860 52.037 0.059 0.000 0.632 442 A CB -0.597 18.430 19.000 0.044 0.000 0.819 442 A HN 0.287 nan 8.150 nan 0.000 0.445 443 T N 1.005 115.590 114.554 0.051 0.000 2.622 443 T HA -0.097 4.258 4.350 0.007 0.000 0.266 443 T C -0.195 174.542 174.700 0.062 0.000 1.047 443 T CA 1.900 64.031 62.100 0.052 0.000 1.159 443 T CB -1.078 67.824 68.868 0.056 0.000 0.863 443 T HN 0.478 nan 8.240 nan 0.000 0.422 444 P HA -0.023 nan 4.420 nan 0.000 0.220 444 P C 1.768 179.092 177.300 0.040 0.000 1.148 444 P CA 0.876 64.026 63.100 0.083 0.000 0.803 444 P CB -0.191 31.588 31.700 0.132 0.000 0.782 445 L N -0.891 120.374 121.223 0.071 0.000 2.141 445 L HA -0.060 4.284 4.340 0.007 0.000 0.209 445 L C 2.511 179.322 176.870 -0.099 0.000 1.094 445 L CA 1.166 56.052 54.840 0.075 0.000 0.763 445 L CB -0.466 41.703 42.059 0.183 0.000 0.908 445 L HN -0.198 nan 8.230 nan 0.000 0.437 446 I N -0.256 120.288 120.570 -0.044 0.000 2.353 446 I HA -0.301 3.874 4.170 0.007 0.000 0.248 446 I C 2.337 178.402 176.117 -0.086 0.000 1.119 446 I CA 1.184 62.442 61.300 -0.069 0.000 1.417 446 I CB -0.128 37.860 38.000 -0.020 0.000 1.078 446 I HN 0.244 nan 8.210 nan 0.000 0.421 447 I N 0.726 121.271 120.570 -0.041 0.000 2.226 447 I HA -0.311 3.863 4.170 0.007 0.000 0.245 447 I C 2.038 178.077 176.117 -0.132 0.000 1.100 447 I CA 1.383 62.683 61.300 -0.000 0.000 1.374 447 I CB -0.447 37.495 38.000 -0.096 0.000 1.057 447 I HN 0.241 nan 8.210 nan 0.000 0.413 448 D N 0.824 121.046 120.400 -0.298 0.000 2.117 448 D HA -0.140 4.504 4.640 0.007 0.000 0.197 448 D C 2.340 178.169 176.300 -0.785 0.000 0.987 448 D CA 1.191 54.859 54.000 -0.552 0.000 0.829 448 D CB -0.273 40.103 40.800 -0.708 0.000 0.961 448 D HN 0.290 nan 8.370 nan 0.000 0.460 449 L N 0.219 120.992 121.223 -0.751 0.000 2.046 449 L HA -0.145 4.199 4.340 0.007 0.000 0.208 449 L C 2.535 179.231 176.870 -0.290 0.000 1.077 449 L CA 0.698 55.198 54.840 -0.566 0.000 0.747 449 L CB -0.287 41.578 42.059 -0.323 0.000 0.896 449 L HN 0.051 nan 8.230 nan 0.000 0.432 450 L N -1.342 119.763 121.223 -0.197 0.000 2.027 450 L HA -0.184 4.161 4.340 0.007 0.000 0.206 450 L C 2.519 179.352 176.870 -0.062 0.000 1.074 450 L CA 0.815 55.570 54.840 -0.142 0.000 0.745 450 L CB -0.595 41.337 42.059 -0.211 0.000 0.898 450 L HN 0.037 nan 8.230 nan 0.000 0.433 451 V N -0.456 119.462 119.914 0.007 0.000 2.343 451 V HA -0.286 3.839 4.120 0.007 0.000 0.247 451 V C 2.518 178.634 176.094 0.036 0.000 1.051 451 V CA 1.550 63.888 62.300 0.063 0.000 1.036 451 V CB -0.364 31.468 31.823 0.015 0.000 0.654 451 V HN 0.385 nan 8.190 nan 0.000 0.451 452 M N -0.884 118.673 119.600 -0.072 0.000 2.349 452 M HA -0.050 4.434 4.480 0.007 0.000 0.266 452 M C 2.183 178.528 176.300 0.076 0.000 1.076 452 M CA 1.391 56.698 55.300 0.011 0.000 1.126 452 M CB -1.382 31.168 32.600 -0.084 0.000 1.392 452 M HN 0.357 nan 8.290 nan 0.000 0.440 453 T N 0.188 114.740 114.554 -0.003 0.000 2.812 453 T HA -0.107 4.247 4.350 0.007 0.000 0.264 453 T C 1.822 176.532 174.700 0.016 0.000 1.042 453 T CA 1.097 63.196 62.100 -0.001 0.000 1.140 453 T CB -0.032 68.829 68.868 -0.011 0.000 0.870 453 T HN 0.294 nan 8.240 nan 0.000 0.445 454 E N 0.829 121.056 120.200 0.044 0.000 2.077 454 E HA -0.124 4.230 4.350 0.007 0.000 0.193 454 E C 1.920 178.571 176.600 0.085 0.000 0.989 454 E CA 1.102 57.538 56.400 0.059 0.000 0.800 454 E CB -0.397 29.344 29.700 0.069 0.000 0.746 454 E HN 0.510 nan 8.360 nan 0.000 0.452 455 F N 0.850 120.801 119.950 0.003 0.000 2.102 455 F HA -0.226 4.306 4.527 0.007 0.000 0.298 455 F C 2.580 178.406 175.800 0.043 0.000 1.105 455 F CA 1.724 59.734 58.000 0.018 0.000 1.239 455 F CB -0.512 38.501 39.000 0.022 0.000 0.991 455 F HN 0.085 nan 8.300 nan 0.000 0.474 456 C N 0.408 119.819 119.300 0.186 0.000 2.419 456 C HA -0.167 4.298 4.460 0.007 0.000 0.281 456 C C 2.841 177.746 174.990 -0.142 0.000 1.336 456 C CA 1.670 60.782 59.018 0.156 0.000 1.770 456 C CB -1.798 25.977 27.740 0.059 0.000 1.929 456 C HN 0.722 nan 8.230 nan 0.000 0.509 457 T N -1.385 113.020 114.554 -0.247 0.000 2.995 457 T HA -0.085 4.270 4.350 0.007 0.000 0.269 457 T C 1.521 176.216 174.700 -0.008 0.000 1.091 457 T CA 0.870 62.872 62.100 -0.164 0.000 1.128 457 T CB -0.357 68.554 68.868 0.071 0.000 0.891 457 T HN 0.573 nan 8.240 nan 0.000 0.492 458 R N 0.586 121.009 120.500 -0.128 0.000 2.426 458 R HA 0.404 4.748 4.340 0.007 0.000 0.263 458 R C -0.693 175.473 176.300 -0.223 0.000 0.961 458 R CA -0.158 55.842 56.100 -0.167 0.000 1.086 458 R CB 0.470 30.629 30.300 -0.235 0.000 1.186 458 R HN 0.281 nan 8.270 nan 0.000 0.537 459 V N 0.917 120.742 119.914 -0.149 0.000 2.540 459 V HA 0.345 4.469 4.120 0.007 0.000 0.302 459 V C -0.248 175.801 176.094 -0.074 0.000 1.035 459 V CA -0.664 61.569 62.300 -0.113 0.000 0.873 459 V CB 1.968 33.802 31.823 0.019 0.000 0.992 459 V HN 0.235 nan 8.190 nan 0.000 0.428 460 S N 4.044 119.724 115.700 -0.034 0.000 2.595 460 S HA 0.932 5.406 4.470 0.007 0.000 0.281 460 S C -1.132 173.573 174.600 0.174 0.000 1.117 460 S CA -0.802 57.402 58.200 0.007 0.000 0.873 460 S CB 2.182 65.338 63.200 -0.074 0.000 1.108 460 S HN 0.940 nan 8.310 nan 0.000 0.477 461 Y N -1.049 119.304 120.300 0.088 0.000 2.644 461 Y HA 0.863 5.418 4.550 0.007 0.000 0.338 461 Y C -1.360 174.551 175.900 0.019 0.000 1.119 461 Y CA -1.228 56.837 58.100 -0.059 0.000 1.060 461 Y CB 1.365 39.478 38.460 -0.580 0.000 1.294 461 Y HN 0.998 nan 8.280 nan 0.000 0.472 462 K N 0.899 121.265 120.400 -0.056 0.000 2.557 462 K HA 0.470 4.795 4.320 0.007 0.000 0.257 462 K C -1.708 174.882 176.600 -0.015 0.000 0.933 462 K CA -1.058 55.112 56.287 -0.194 0.000 0.820 462 K CB 2.452 34.582 32.500 -0.618 0.000 1.330 462 K HN 0.712 nan 8.250 nan 0.000 0.432 463 K N 0.958 121.347 120.400 -0.019 0.000 2.202 463 K HA 0.442 4.767 4.320 0.007 0.000 0.238 463 K C -0.169 176.313 176.600 -0.197 0.000 1.070 463 K CA -0.622 55.541 56.287 -0.206 0.000 0.859 463 K CB 0.608 33.000 32.500 -0.181 0.000 1.140 463 K HN 0.389 nan 8.250 nan 0.000 0.515 474 F N 2.041 121.916 119.950 -0.125 0.000 2.545 474 F HA 0.143 4.675 4.527 0.007 0.000 0.348 474 F C 1.029 176.683 175.800 -0.244 0.000 1.163 474 F CA 0.731 58.615 58.000 -0.192 0.000 1.331 474 F CB 0.540 39.454 39.000 -0.143 0.000 1.138 474 F HN 0.469 nan 8.300 nan 0.000 0.602 475 E N 1.027 121.085 120.200 -0.237 0.000 2.370 475 E HA 0.396 4.751 4.350 0.007 0.000 0.259 475 E C -0.842 175.585 176.600 -0.289 0.000 0.947 475 E CA -1.010 55.203 56.400 -0.311 0.000 0.809 475 E CB 1.199 30.626 29.700 -0.456 0.000 1.300 475 E HN 0.440 nan 8.360 nan 0.000 0.419 476 N N -0.028 118.639 118.700 -0.054 0.000 2.483 476 N HA 0.345 5.089 4.740 0.007 0.000 0.285 476 N C -0.519 175.319 175.510 0.547 0.000 1.210 476 N CA -0.485 52.704 53.050 0.231 0.000 0.931 476 N CB 0.676 39.325 38.487 0.270 0.000 1.220 476 N HN 0.265 nan 8.380 nan 0.000 0.542 477 F N 1.753 122.145 119.950 0.737 0.000 2.538 477 F HA -0.049 4.483 4.527 0.008 0.000 0.382 477 F C 0.816 176.948 175.800 0.553 0.000 1.069 477 F CA -0.515 57.855 58.000 0.618 0.000 1.138 477 F CB -0.008 39.224 39.000 0.385 0.000 1.068 477 F HN 0.400 nan 8.300 nan 0.000 0.556 478 Y N 8.648 129.262 120.300 0.524 0.000 3.036 478 Y HA -0.166 4.388 4.550 0.007 0.000 0.354 478 Y C -1.647 174.414 175.900 0.269 0.000 1.267 478 Y CA -1.866 56.411 58.100 0.296 0.000 1.606 478 Y CB 0.001 38.578 38.460 0.195 0.000 1.164 478 Y HN 0.506 nan 8.280 nan 0.000 0.587 479 P HA -0.321 nan 4.420 nan 0.000 0.232 479 P C -0.207 176.910 177.300 -0.305 0.000 1.135 479 P CA 2.398 65.288 63.100 -0.350 0.000 0.969 479 P CB -0.164 31.236 31.700 -0.499 0.000 0.777 480 V N 0.545 120.085 119.914 -0.623 0.000 2.415 480 V HA -0.026 4.098 4.120 0.007 0.000 0.267 480 V C 0.871 176.904 176.094 -0.101 0.000 1.042 480 V CA 0.239 62.358 62.300 -0.302 0.000 1.000 480 V CB -0.201 31.498 31.823 -0.206 0.000 1.015 480 V HN 0.013 nan 8.190 nan 0.000 0.478 481 L N 5.859 127.054 121.223 -0.045 0.000 2.399 481 L HA 0.121 4.466 4.340 0.007 0.000 0.257 481 L C 1.893 178.743 176.870 -0.034 0.000 1.236 481 L CA -0.108 54.697 54.840 -0.059 0.000 1.144 481 L CB 0.048 42.099 42.059 -0.014 0.000 1.379 481 L HN 0.877 nan 8.230 nan 0.000 0.414 482 T N -3.198 111.293 114.554 -0.104 0.000 3.051 482 T HA -0.149 4.205 4.350 0.007 0.000 0.269 482 T C 1.429 176.099 174.700 -0.050 0.000 1.127 482 T CA 0.767 62.821 62.100 -0.076 0.000 1.107 482 T CB -0.367 68.421 68.868 -0.133 0.000 0.898 482 T HN 0.406 nan 8.240 nan 0.000 0.517 483 F N 1.023 120.887 119.950 -0.143 0.000 2.408 483 F HA 0.211 4.742 4.527 0.007 0.000 0.300 483 F C 1.583 177.439 175.800 0.093 0.000 1.090 483 F CA 0.335 58.262 58.000 -0.120 0.000 1.427 483 F CB -0.055 38.782 39.000 -0.272 0.000 1.070 483 F HN 0.201 nan 8.300 nan 0.000 0.549 484 L N -1.689 119.757 121.223 0.372 0.000 2.653 484 L HA 0.082 4.426 4.340 0.007 0.000 0.231 484 L C 1.786 178.925 176.870 0.447 0.000 1.153 484 L CA -0.086 55.120 54.840 0.611 0.000 0.933 484 L CB -0.440 41.902 42.059 0.472 0.000 1.175 484 L HN -0.095 nan 8.230 nan 0.000 0.473 485 S N -0.092 115.733 115.700 0.208 0.000 2.465 485 S HA -0.219 4.255 4.470 0.007 0.000 0.241 485 S C 1.757 176.369 174.600 0.019 0.000 1.000 485 S CA 1.041 59.307 58.200 0.111 0.000 0.964 485 S CB -0.347 62.887 63.200 0.057 0.000 0.763 485 S HN 0.559 nan 8.310 nan 0.000 0.512 486 Y N 0.556 120.689 120.300 -0.278 0.000 2.403 486 Y HA -0.103 4.453 4.550 0.010 0.000 0.291 486 Y C 1.241 176.832 175.900 -0.516 0.000 1.143 486 Y CA 1.184 58.937 58.100 -0.578 0.000 1.257 486 Y CB -0.028 37.736 38.460 -1.160 0.000 0.984 486 Y HN 0.358 nan 8.280 nan 0.000 0.550 487 W N 0.399 121.738 121.300 0.066 0.000 2.991 487 W HA 0.385 5.049 4.660 0.006 0.000 0.391 487 W C -1.092 175.426 176.519 -0.002 0.000 1.054 487 W CA -0.201 57.147 57.345 0.005 0.000 1.856 487 W CB -0.010 29.508 29.460 0.096 0.000 1.132 487 W HN -0.119 nan 8.180 nan 0.000 0.601 488 L N 0.493 121.812 121.223 0.160 0.000 2.409 488 L HA 0.316 4.660 4.340 0.007 0.000 0.272 488 L C 1.297 178.204 176.870 0.061 0.000 0.980 488 L CA -0.503 54.411 54.840 0.124 0.000 0.826 488 L CB 2.546 44.699 42.059 0.157 0.000 1.268 488 L HN -0.305 nan 8.230 nan 0.000 0.407 489 K N 1.942 122.373 120.400 0.052 0.000 2.148 489 K HA 0.049 4.374 4.320 0.007 0.000 0.204 489 K C 0.828 177.456 176.600 0.046 0.000 1.050 489 K CA 1.218 57.526 56.287 0.035 0.000 0.942 489 K CB 0.183 32.703 32.500 0.035 0.000 0.724 489 K HN 0.657 nan 8.250 nan 0.000 0.446 490 A N 1.965 124.823 122.820 0.065 0.000 3.215 490 A HA 0.294 4.619 4.320 0.007 0.000 0.320 490 A C -2.574 175.066 177.584 0.093 0.000 1.084 490 A CA -1.515 50.568 52.037 0.076 0.000 0.969 490 A CB 0.085 19.136 19.000 0.085 0.000 1.064 490 A HN -0.066 nan 8.150 nan 0.000 0.513 491 P HA -0.110 nan 4.420 nan 0.000 0.255 491 P C -0.093 177.273 177.300 0.111 0.000 1.151 491 P CA 0.486 63.642 63.100 0.094 0.000 0.767 491 P CB 0.246 31.989 31.700 0.073 0.000 0.736 492 L N 5.343 126.643 121.223 0.128 0.000 2.319 492 L HA 0.290 4.634 4.340 0.007 0.000 0.280 492 L C 0.536 177.479 176.870 0.122 0.000 1.099 492 L CA 0.718 55.642 54.840 0.140 0.000 0.828 492 L CB 0.208 42.367 42.059 0.166 0.000 1.150 492 L HN 0.422 nan 8.230 nan 0.000 0.442 493 T N 3.183 117.827 114.554 0.150 0.000 2.883 493 T HA 0.499 4.854 4.350 0.007 0.000 0.284 493 T C 0.071 174.929 174.700 0.263 0.000 1.041 493 T CA -0.937 61.276 62.100 0.188 0.000 1.007 493 T CB 1.674 70.662 68.868 0.200 0.000 1.220 493 T HN 0.686 nan 8.240 nan 0.000 0.552 494 R N 0.686 121.395 120.500 0.350 0.000 2.539 494 R HA 0.364 4.708 4.340 0.007 0.000 0.275 494 R C -2.517 173.922 176.300 0.232 0.000 1.077 494 R CA -1.535 54.783 56.100 0.364 0.000 1.097 494 R CB -0.164 30.318 30.300 0.304 0.000 1.018 494 R HN 0.387 nan 8.270 nan 0.000 0.483 495 P HA -0.005 nan 4.420 nan 0.000 0.261 495 P C 0.111 177.343 177.300 -0.114 0.000 1.183 495 P CA 1.344 64.464 63.100 0.033 0.000 0.761 495 P CB 0.762 32.476 31.700 0.024 0.000 0.785 496 G N 2.228 110.985 108.800 -0.071 0.000 2.308 496 G HA2 -0.235 3.729 3.960 0.007 0.000 0.221 496 G HA3 -0.235 3.729 3.960 0.007 0.000 0.221 496 G C -0.101 174.715 174.900 -0.140 0.000 1.032 496 G CA -0.570 44.422 45.100 -0.180 0.000 0.623 496 G HN 0.390 nan 8.290 nan 0.000 0.506 497 F N 2.849 122.848 119.950 0.082 0.000 2.410 497 F HA 0.558 5.089 4.527 0.007 0.000 0.348 497 F C 1.101 177.026 175.800 0.209 0.000 1.106 497 F CA -0.710 57.323 58.000 0.055 0.000 1.163 497 F CB 0.591 39.599 39.000 0.013 0.000 1.129 497 F HN 0.154 nan 8.300 nan 0.000 0.516 498 H N 3.565 122.769 119.070 0.223 0.000 2.580 498 H HA 0.238 4.799 4.556 0.009 0.000 0.322 498 H C -1.885 173.506 175.328 0.105 0.000 1.082 498 H CA -2.070 54.055 56.048 0.129 0.000 1.383 498 H CB 0.652 30.470 29.762 0.093 0.000 1.450 498 H HN 0.376 nan 8.280 nan 0.000 0.505 499 P HA -0.020 nan 4.420 nan 0.000 0.269 499 P C -0.418 176.937 177.300 0.092 0.000 1.209 499 P CA -0.127 63.044 63.100 0.119 0.000 0.776 499 P CB 1.138 32.897 31.700 0.099 0.000 0.876 500 V N 3.028 122.975 119.914 0.054 0.000 2.547 500 V HA 0.294 4.418 4.120 0.007 0.000 0.299 500 V C 1.037 177.148 176.094 0.028 0.000 1.040 500 V CA -0.444 61.879 62.300 0.039 0.000 0.913 500 V CB 1.406 33.240 31.823 0.018 0.000 0.992 500 V HN 0.584 nan 8.190 nan 0.000 0.449 501 N N 2.046 120.760 118.700 0.023 0.000 2.145 501 N HA 0.079 4.823 4.740 0.007 0.000 0.219 501 N C 1.091 176.601 175.510 0.000 0.000 1.266 501 N CA 0.270 53.326 53.050 0.009 0.000 0.902 501 N CB 1.214 39.709 38.487 0.013 0.000 1.078 501 N HN 0.825 nan 8.380 nan 0.000 0.513 502 G N 2.312 111.120 108.800 0.014 0.000 2.298 502 G HA2 0.015 3.979 3.960 0.007 0.000 0.284 502 G HA3 0.015 3.979 3.960 0.007 0.000 0.284 502 G C 1.308 176.218 174.900 0.016 0.000 1.013 502 G CA -0.187 44.925 45.100 0.019 0.000 1.365 502 G HN 0.122 nan 8.290 nan 0.000 0.415 503 L N 3.352 124.572 121.223 -0.005 0.000 2.010 503 L HA -0.259 4.086 4.340 0.007 0.000 0.219 503 L C 2.532 179.457 176.870 0.092 0.000 1.077 503 L CA 2.404 57.239 54.840 -0.008 0.000 0.773 503 L CB -0.349 41.664 42.059 -0.076 0.000 0.892 503 L HN 0.538 nan 8.230 nan 0.000 0.436 504 N N -0.695 118.045 118.700 0.066 0.000 2.149 504 N HA -0.184 4.560 4.740 0.007 0.000 0.188 504 N C 1.697 177.237 175.510 0.049 0.000 1.019 504 N CA 1.521 54.608 53.050 0.063 0.000 0.857 504 N CB -0.139 38.374 38.487 0.045 0.000 0.997 504 N HN 0.397 nan 8.380 nan 0.000 0.426 505 K N 0.439 120.865 120.400 0.043 0.000 2.057 505 K HA -0.076 4.248 4.320 0.007 0.000 0.206 505 K C 1.957 178.581 176.600 0.040 0.000 1.050 505 K CA 1.030 57.339 56.287 0.036 0.000 0.935 505 K CB -0.098 32.420 32.500 0.030 0.000 0.715 505 K HN 0.299 nan 8.250 nan 0.000 0.439 506 Q N 0.227 120.057 119.800 0.049 0.000 2.181 506 Q HA -0.168 4.176 4.340 0.007 0.000 0.205 506 Q C 2.146 178.155 176.000 0.016 0.000 0.980 506 Q CA 1.290 57.123 55.803 0.051 0.000 0.862 506 Q CB -0.055 28.718 28.738 0.058 0.000 0.905 506 Q HN 0.217 nan 8.270 nan 0.000 0.429 507 R N -0.169 120.333 120.500 0.003 0.000 2.153 507 R HA -0.048 4.297 4.340 0.007 0.000 0.218 507 R C 1.887 178.153 176.300 -0.058 0.000 1.072 507 R CA 1.190 57.191 56.100 -0.165 0.000 0.990 507 R CB 0.133 30.294 30.300 -0.232 0.000 0.889 507 R HN 0.121 nan 8.270 nan 0.000 0.452 508 T N 0.687 115.238 114.554 -0.006 0.000 2.708 508 T HA -0.108 4.246 4.350 0.007 0.000 0.266 508 T C 1.786 176.502 174.700 0.028 0.000 1.037 508 T CA 1.391 63.497 62.100 0.010 0.000 1.146 508 T CB -0.273 68.609 68.868 0.023 0.000 0.865 508 T HN 0.435 nan 8.240 nan 0.000 0.435 509 A N 1.412 124.269 122.820 0.062 0.000 1.873 509 A HA -0.094 4.230 4.320 0.007 0.000 0.218 509 A C 2.314 179.962 177.584 0.106 0.000 1.193 509 A CA 1.557 53.678 52.037 0.140 0.000 0.629 509 A CB -1.060 18.063 19.000 0.205 0.000 0.826 509 A HN 0.484 nan 8.150 nan 0.000 0.447 510 L N -0.999 120.244 121.223 0.033 0.000 2.042 510 L HA -0.237 4.108 4.340 0.007 0.000 0.210 510 L C 2.729 179.536 176.870 -0.104 0.000 1.076 510 L CA 1.933 56.733 54.840 -0.065 0.000 0.749 510 L CB -0.539 41.543 42.059 0.038 0.000 0.893 510 L HN 0.608 nan 8.230 nan 0.000 0.432 511 E N 0.253 120.408 120.200 -0.075 0.000 2.051 511 E HA -0.234 4.121 4.350 0.007 0.000 0.192 511 E C 1.866 178.378 176.600 -0.147 0.000 0.991 511 E CA 1.323 57.636 56.400 -0.145 0.000 0.799 511 E CB 0.105 29.757 29.700 -0.080 0.000 0.748 511 E HN 0.459 nan 8.360 nan 0.000 0.449 512 N N 0.007 118.670 118.700 -0.062 0.000 2.309 512 N HA -0.129 4.616 4.740 0.007 0.000 0.182 512 N C 1.534 177.012 175.510 -0.053 0.000 1.018 512 N CA 0.667 53.694 53.050 -0.038 0.000 0.876 512 N CB -0.356 38.150 38.487 0.033 0.000 0.972 512 N HN 0.271 nan 8.380 nan 0.000 0.434 513 F N 1.486 121.275 119.950 -0.269 0.000 2.084 513 F HA -0.067 4.465 4.527 0.008 0.000 0.296 513 F C 1.994 177.576 175.800 -0.363 0.000 1.111 513 F CA 0.753 58.524 58.000 -0.381 0.000 1.224 513 F CB -0.001 38.606 39.000 -0.655 0.000 0.991 513 F HN -0.085 nan 8.300 nan 0.000 0.471 514 L N 0.196 121.122 121.223 -0.495 0.000 2.127 514 L HA -0.218 4.127 4.340 0.007 0.000 0.211 514 L C 2.548 179.183 176.870 -0.391 0.000 1.089 514 L CA 1.283 55.778 54.840 -0.575 0.000 0.757 514 L CB -0.657 41.032 42.059 -0.617 0.000 0.899 514 L HN 0.143 nan 8.230 nan 0.000 0.434 515 R N 0.206 120.536 120.500 -0.284 0.000 2.066 515 R HA -0.157 4.187 4.340 0.007 0.000 0.232 515 R C 2.291 178.503 176.300 -0.147 0.000 1.131 515 R CA 1.516 57.505 56.100 -0.184 0.000 0.955 515 R CB -0.507 29.718 30.300 -0.125 0.000 0.851 515 R HN 0.298 nan 8.270 nan 0.000 0.432 516 L N -0.632 120.482 121.223 -0.182 0.000 2.201 516 L HA -0.051 4.293 4.340 0.007 0.000 0.212 516 L C 1.757 178.525 176.870 -0.169 0.000 1.105 516 L CA 1.638 56.381 54.840 -0.161 0.000 0.775 516 L CB -0.535 41.241 42.059 -0.473 0.000 0.913 516 L HN 0.050 nan 8.230 nan 0.000 0.440 517 L N 0.453 121.497 121.223 -0.298 0.000 2.217 517 L HA -0.021 4.323 4.340 0.007 0.000 0.211 517 L C 2.096 178.895 176.870 -0.117 0.000 1.107 517 L CA 1.106 55.795 54.840 -0.252 0.000 0.783 517 L CB -0.369 41.461 42.059 -0.382 0.000 0.919 517 L HN 0.515 nan 8.230 nan 0.000 0.442 518 I N -3.704 116.806 120.570 -0.100 0.000 3.889 518 I HA 0.432 4.606 4.170 0.007 0.000 0.332 518 I C 1.062 177.186 176.117 0.012 0.000 1.493 518 I CA 0.231 61.515 61.300 -0.027 0.000 1.158 518 I CB -0.087 37.889 38.000 -0.039 0.000 1.117 518 I HN 0.158 nan 8.210 nan 0.000 0.411 519 G N 1.914 110.732 108.800 0.030 0.000 2.143 519 G HA2 -0.231 3.734 3.960 0.007 0.000 0.248 519 G HA3 -0.231 3.734 3.960 0.007 0.000 0.248 519 G C -0.113 174.823 174.900 0.059 0.000 0.991 519 G CA 0.162 45.304 45.100 0.071 0.000 0.689 519 G HN 0.446 nan 8.290 nan 0.000 0.522 520 L N 1.559 122.799 121.223 0.029 0.000 2.309 520 L HA 0.538 4.882 4.340 0.007 0.000 0.282 520 L C -1.326 175.574 176.870 0.050 0.000 1.036 520 L CA -2.343 52.508 54.840 0.017 0.000 0.806 520 L CB 1.763 43.804 42.059 -0.030 0.000 1.220 520 L HN -0.027 nan 8.230 nan 0.000 0.429 521 P HA 0.130 nan 4.420 nan 0.000 0.277 521 P C -0.644 176.688 177.300 0.053 0.000 1.271 521 P CA -0.522 62.633 63.100 0.091 0.000 0.795 521 P CB 0.865 32.602 31.700 0.061 0.000 1.101 522 S N -0.220 115.525 115.700 0.076 0.000 2.579 522 S HA 0.072 4.546 4.470 0.007 0.000 0.275 522 S C 0.479 175.075 174.600 -0.005 0.000 1.345 522 S CA -0.665 57.558 58.200 0.038 0.000 1.031 522 S CB -0.153 63.087 63.200 0.067 0.000 0.892 522 S HN 0.349 nan 8.310 nan 0.000 0.529 523 Q N 2.110 121.894 119.800 -0.026 0.000 2.274 523 Q HA 0.065 4.410 4.340 0.007 0.000 0.280 523 Q C 0.457 176.427 176.000 -0.050 0.000 1.047 523 Q CA 0.209 55.982 55.803 -0.050 0.000 0.907 523 Q CB 0.316 29.022 28.738 -0.054 0.000 1.171 523 Q HN 0.987 nan 8.270 nan 0.000 0.381 524 N N 0.729 119.383 118.700 -0.077 0.000 2.332 524 N HA -0.045 4.699 4.740 0.007 0.000 0.190 524 N C -0.319 175.126 175.510 -0.109 0.000 1.117 524 N CA -0.084 52.909 53.050 -0.094 0.000 0.883 524 N CB 0.538 38.946 38.487 -0.131 0.000 1.089 524 N HN 0.370 nan 8.380 nan 0.000 0.480 525 E N -0.493 119.642 120.200 -0.109 0.000 3.170 525 E HA -0.191 4.163 4.350 0.007 0.000 0.284 525 E C 0.539 177.063 176.600 -0.127 0.000 0.967 525 E CA 0.474 56.819 56.400 -0.093 0.000 0.919 525 E CB -1.826 27.843 29.700 -0.052 0.000 1.469 525 E HN 0.525 nan 8.360 nan 0.000 0.444 526 L N -0.286 120.791 121.223 -0.243 0.000 2.217 526 L HA 0.029 4.373 4.340 0.007 0.000 0.211 526 L C 1.096 177.795 176.870 -0.285 0.000 1.107 526 L CA 0.693 55.291 54.840 -0.403 0.000 0.783 526 L CB -0.218 41.278 42.059 -0.938 0.000 0.919 526 L HN 0.095 nan 8.230 nan 0.000 0.442 527 R N -0.512 119.873 120.500 -0.190 0.000 3.109 527 R HA -0.231 4.114 4.340 0.007 0.000 0.241 527 R C 0.752 177.122 176.300 0.117 0.000 0.882 527 R CA 0.235 56.313 56.100 -0.037 0.000 0.604 527 R CB -2.105 28.197 30.300 0.003 0.000 1.040 527 R HN 0.338 nan 8.270 nan 0.000 0.480 528 F N -0.016 119.933 119.950 -0.001 0.000 2.451 528 F HA -0.153 4.379 4.527 0.008 0.000 0.299 528 F C 1.970 177.770 175.800 -0.000 0.000 1.101 528 F CA 0.361 58.361 58.000 -0.000 0.000 1.436 528 F CB 0.165 39.164 39.000 -0.000 0.000 1.074 528 F HN 0.241 nan 8.300 nan 0.000 0.553 529 E N 0.307 120.614 120.200 0.178 0.000 2.265 529 E HA -0.219 4.135 4.350 0.007 0.000 0.196 529 E C 1.755 178.401 176.600 0.078 0.000 0.996 529 E CA 1.049 57.508 56.400 0.099 0.000 0.832 529 E CB -0.090 29.646 29.700 0.060 0.000 0.756 529 E HN 0.541 nan 8.360 nan 0.000 0.491 530 E N -0.089 120.166 120.200 0.092 0.000 2.288 530 E HA 0.050 4.405 4.350 0.007 0.000 0.200 530 E C 1.806 178.450 176.600 0.072 0.000 0.880 530 E CA -0.121 56.319 56.400 0.067 0.000 0.971 530 E CB 0.143 29.877 29.700 0.056 0.000 0.954 530 E HN 0.005 nan 8.360 nan 0.000 0.489 531 R N 0.399 120.969 120.500 0.117 0.000 2.120 531 R HA 0.052 4.396 4.340 0.007 0.000 0.234 531 R C 0.724 177.043 176.300 0.033 0.000 1.123 531 R CA 0.647 56.809 56.100 0.103 0.000 0.975 531 R CB -0.139 30.279 30.300 0.197 0.000 0.866 531 R HN 0.192 nan 8.270 nan 0.000 0.446 532 L N 1.283 122.511 121.223 0.008 0.000 2.344 532 L HA 0.328 4.672 4.340 0.007 0.000 0.272 532 L C 0.479 177.326 176.870 -0.038 0.000 1.035 532 L CA -0.872 53.916 54.840 -0.087 0.000 0.807 532 L CB 1.075 42.997 42.059 -0.228 0.000 1.237 532 L HN -0.050 nan 8.230 nan 0.000 0.442 533 L N 0.000 121.194 121.223 -0.049 0.000 2.949 533 L HA 0.000 4.344 4.340 0.007 0.000 0.249 533 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 533 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502