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 3mgd_1_B DATA FIRST_RESID 3 DATA SEQUENCE NYRKADXKDI SLLVSIRKRQ LIDEGIEPNI DIDKELTRYF NNKLANNLLV DATA SEQUENCE EWIAEENNQI IATAAIAFID FPPTYTNKTG RKGYITNXYT EPTSRGNGIA DATA SEQUENCE TGXLDRLVNE AKERNIHKIC LVASKLGRPV YKKYGFQDTD EWLELNLLEH DATA SEQUENCE HH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.478 175.510 -0.053 0.000 1.280 3 N CA 0.000 53.080 53.050 0.049 0.000 0.885 3 N CB 0.000 38.526 38.487 0.065 0.000 1.341 4 Y N 0.277 120.665 120.300 0.146 0.000 2.429 4 Y HA 0.653 5.214 4.550 0.017 0.000 0.342 4 Y C 0.415 176.532 175.900 0.361 0.000 1.004 4 Y CA -0.492 57.764 58.100 0.261 0.000 1.075 4 Y CB 1.902 40.504 38.460 0.236 0.000 1.214 4 Y HN 0.712 nan 8.280 nan 0.000 0.455 5 R N 0.578 121.359 120.500 0.469 0.000 2.663 5 R HA 0.546 4.897 4.340 0.018 0.000 0.267 5 R C -1.856 174.313 176.300 -0.219 0.000 1.038 5 R CA -1.259 54.916 56.100 0.125 0.000 0.886 5 R CB 1.557 31.885 30.300 0.046 0.000 1.249 5 R HN 0.480 nan 8.270 nan 0.000 0.463 6 K N 1.260 121.283 120.400 -0.628 0.000 2.298 6 K HA 0.351 4.682 4.320 0.018 0.000 0.280 6 K C -0.005 176.413 176.600 -0.303 0.000 1.032 6 K CA -0.149 55.730 56.287 -0.681 0.000 0.958 6 K CB 1.469 33.502 32.500 -0.778 0.000 0.978 6 K HN 0.662 nan 8.250 nan 0.000 0.472 7 A N 3.737 126.425 122.820 -0.221 0.000 2.477 7 A HA 0.039 4.370 4.320 0.018 0.000 0.246 7 A C -0.179 177.332 177.584 -0.122 0.000 1.078 7 A CA -0.018 51.937 52.037 -0.137 0.000 0.770 7 A CB 0.172 19.104 19.000 -0.113 0.000 1.011 7 A HN 0.678 nan 8.150 nan 0.000 0.494 11 D N 1.437 121.783 120.400 -0.090 0.000 2.339 11 D HA 0.141 4.792 4.640 0.018 0.000 0.217 11 D C 1.569 177.761 176.300 -0.179 0.000 1.050 11 D CA 0.246 54.175 54.000 -0.119 0.000 0.856 11 D CB 0.382 41.108 40.800 -0.123 0.000 0.922 11 D HN 0.330 nan 8.370 nan 0.000 0.518 12 I N 0.509 120.977 120.570 -0.171 0.000 2.208 12 I HA -0.285 3.896 4.170 0.018 0.000 0.245 12 I C 2.533 178.513 176.117 -0.229 0.000 1.097 12 I CA 0.839 61.991 61.300 -0.246 0.000 1.363 12 I CB -0.141 37.793 38.000 -0.109 0.000 1.051 12 I HN -0.059 nan 8.210 nan 0.000 0.413 13 S N 0.854 116.476 115.700 -0.130 0.000 2.374 13 S HA -0.207 4.273 4.470 0.018 0.000 0.227 13 S C 2.083 176.610 174.600 -0.121 0.000 1.037 13 S CA 1.366 59.508 58.200 -0.096 0.000 1.024 13 S CB -0.313 62.849 63.200 -0.062 0.000 0.861 13 S HN 0.370 nan 8.310 nan 0.000 0.456 14 L N 0.389 121.529 121.223 -0.137 0.000 1.989 14 L HA -0.123 4.227 4.340 0.018 0.000 0.211 14 L C 2.227 178.985 176.870 -0.187 0.000 1.071 14 L CA 1.389 56.149 54.840 -0.134 0.000 0.749 14 L CB -0.429 41.560 42.059 -0.117 0.000 0.890 14 L HN 0.352 nan 8.230 nan 0.000 0.431 15 L N -0.890 120.144 121.223 -0.315 0.000 2.079 15 L HA -0.206 4.144 4.340 0.018 0.000 0.210 15 L C 2.408 179.067 176.870 -0.352 0.000 1.081 15 L CA 1.325 55.883 54.840 -0.469 0.000 0.752 15 L CB -0.985 40.454 42.059 -1.035 0.000 0.896 15 L HN 0.042 nan 8.230 nan 0.000 0.433 16 V N -1.417 118.330 119.914 -0.279 0.000 2.295 16 V HA -0.266 3.865 4.120 0.018 0.000 0.246 16 V C 2.461 178.548 176.094 -0.012 0.000 1.049 16 V CA 1.870 64.172 62.300 0.003 0.000 1.024 16 V CB -0.574 31.274 31.823 0.043 0.000 0.648 16 V HN 0.428 nan 8.190 nan 0.000 0.447 17 S N -0.150 115.510 115.700 -0.066 0.000 2.368 17 S HA -0.073 4.408 4.470 0.018 0.000 0.224 17 S C 1.934 176.464 174.600 -0.117 0.000 1.029 17 S CA 1.185 59.342 58.200 -0.072 0.000 0.988 17 S CB -0.232 62.926 63.200 -0.071 0.000 0.838 17 S HN 0.371 nan 8.310 nan 0.000 0.462 18 I N 1.722 122.201 120.570 -0.151 0.000 2.315 18 I HA -0.093 4.088 4.170 0.018 0.000 0.248 18 I C 2.526 178.479 176.117 -0.274 0.000 1.117 18 I CA 1.128 62.269 61.300 -0.264 0.000 1.404 18 I CB -0.995 36.869 38.000 -0.227 0.000 1.071 18 I HN 0.280 nan 8.210 nan 0.000 0.419 19 R N 1.492 121.931 120.500 -0.101 0.000 2.091 19 R HA -0.187 4.164 4.340 0.018 0.000 0.238 19 R C 2.256 178.516 176.300 -0.065 0.000 1.136 19 R CA 1.535 57.619 56.100 -0.028 0.000 0.959 19 R CB -0.001 30.376 30.300 0.128 0.000 0.856 19 R HN 0.273 nan 8.270 nan 0.000 0.437 20 K N -0.277 120.087 120.400 -0.061 0.000 2.057 20 K HA -0.188 4.142 4.320 0.018 0.000 0.207 20 K C 2.215 178.762 176.600 -0.089 0.000 1.049 20 K CA 1.489 57.742 56.287 -0.056 0.000 0.931 20 K CB -0.171 32.306 32.500 -0.039 0.000 0.714 20 K HN 0.033 nan 8.250 nan 0.000 0.440 21 R N 1.910 122.315 120.500 -0.158 0.000 2.091 21 R HA -0.183 4.168 4.340 0.018 0.000 0.238 21 R C 2.276 178.467 176.300 -0.183 0.000 1.136 21 R CA 1.790 57.775 56.100 -0.192 0.000 0.959 21 R CB -0.403 29.707 30.300 -0.318 0.000 0.856 21 R HN 0.264 nan 8.270 nan 0.000 0.437 22 Q N 0.112 119.744 119.800 -0.279 0.000 2.030 22 Q HA -0.191 4.160 4.340 0.018 0.000 0.204 22 Q C 2.066 178.080 176.000 0.025 0.000 0.986 22 Q CA 2.151 57.915 55.803 -0.065 0.000 0.843 22 Q CB -0.196 28.519 28.738 -0.039 0.000 0.904 22 Q HN 0.497 nan 8.270 nan 0.000 0.420 23 L N 0.388 121.604 121.223 -0.012 0.000 2.046 23 L HA -0.217 4.134 4.340 0.018 0.000 0.208 23 L C 2.566 179.439 176.870 0.005 0.000 1.077 23 L CA 0.996 55.836 54.840 0.000 0.000 0.747 23 L CB -0.461 41.590 42.059 -0.014 0.000 0.896 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 I N 0.062 120.630 120.570 -0.003 0.000 2.151 24 I HA -0.336 3.845 4.170 0.018 0.000 0.243 24 I C 1.917 178.049 176.117 0.024 0.000 1.080 24 I CA 1.432 62.735 61.300 0.005 0.000 1.339 24 I CB -0.454 37.544 38.000 -0.003 0.000 1.039 24 I HN 0.256 nan 8.210 nan 0.000 0.409 25 D N 0.649 121.079 120.400 0.049 0.000 2.263 25 D HA -0.157 4.494 4.640 0.018 0.000 0.208 25 D C 1.865 178.196 176.300 0.052 0.000 0.971 25 D CA 0.932 54.976 54.000 0.074 0.000 0.867 25 D CB -0.142 40.752 40.800 0.158 0.000 0.929 25 D HN 0.422 nan 8.370 nan 0.000 0.492 26 E N -0.806 119.419 120.200 0.042 0.000 2.502 26 E HA 0.165 4.525 4.350 0.018 0.000 0.194 26 E C 1.116 177.725 176.600 0.015 0.000 1.062 26 E CA 0.369 56.785 56.400 0.027 0.000 0.867 26 E CB 0.315 30.029 29.700 0.024 0.000 0.888 26 E HN 0.266 nan 8.360 nan 0.000 0.510 27 G N 1.515 110.323 108.800 0.014 0.000 2.131 27 G HA2 -0.250 3.721 3.960 0.018 0.000 0.223 27 G HA3 -0.250 3.721 3.960 0.018 0.000 0.223 27 G C 0.113 175.016 174.900 0.004 0.000 0.990 27 G CA -0.294 44.811 45.100 0.008 0.000 0.671 27 G HN 0.176 nan 8.290 nan 0.000 0.521 28 I N 1.022 121.594 120.570 0.003 0.000 2.396 28 I HA 0.300 4.481 4.170 0.018 0.000 0.292 28 I C 0.571 176.686 176.117 -0.004 0.000 0.999 28 I CA -0.620 60.679 61.300 -0.002 0.000 1.310 28 I CB 1.135 39.132 38.000 -0.005 0.000 1.404 28 I HN 0.092 nan 8.210 nan 0.000 0.496 29 E N 7.126 127.323 120.200 -0.005 0.000 2.259 29 E HA 0.197 4.557 4.350 0.018 0.000 0.281 29 E C -2.113 174.482 176.600 -0.009 0.000 1.037 29 E CA -1.580 54.816 56.400 -0.006 0.000 0.854 29 E CB 0.504 30.200 29.700 -0.006 0.000 1.051 29 E HN 0.309 nan 8.360 nan 0.000 0.409 30 P HA 0.164 nan 4.420 nan 0.000 0.231 30 P C -0.820 176.474 177.300 -0.010 0.000 1.811 30 P CA -0.203 62.890 63.100 -0.011 0.000 1.051 30 P CB 0.018 31.712 31.700 -0.011 0.000 1.951 31 N N 1.902 120.596 118.700 -0.010 0.000 2.320 31 N HA 0.199 4.950 4.740 0.018 0.000 0.237 31 N C 0.281 175.785 175.510 -0.010 0.000 1.129 31 N CA -0.032 53.013 53.050 -0.009 0.000 0.854 31 N CB 0.157 38.639 38.487 -0.009 0.000 1.083 31 N HN 0.414 nan 8.380 nan 0.000 0.504 32 I N -4.272 116.292 120.570 -0.010 0.000 2.842 32 I HA 0.365 4.545 4.170 0.018 0.000 0.297 32 I C -1.343 174.769 176.117 -0.009 0.000 1.380 32 I CA -1.134 60.160 61.300 -0.010 0.000 1.018 32 I CB 2.085 40.078 38.000 -0.012 0.000 1.311 32 I HN -0.336 nan 8.210 nan 0.000 0.439 33 D N 5.009 125.405 120.400 -0.006 0.000 2.348 33 D HA 0.265 4.916 4.640 0.018 0.000 0.259 33 D C 0.967 177.266 176.300 -0.002 0.000 1.296 33 D CA -0.218 53.781 54.000 -0.003 0.000 0.931 33 D CB 0.543 41.343 40.800 -0.001 0.000 1.067 33 D HN 0.605 nan 8.370 nan 0.000 0.503 34 I N -0.393 120.175 120.570 -0.003 0.000 3.883 34 I HA 0.156 4.337 4.170 0.018 0.000 0.326 34 I C 0.514 176.640 176.117 0.015 0.000 1.283 34 I CA -0.298 61.001 61.300 -0.003 0.000 1.161 34 I CB 0.227 38.217 38.000 -0.016 0.000 1.012 34 I HN -0.001 nan 8.210 nan 0.000 0.421 35 D N 2.591 123.002 120.400 0.018 0.000 2.123 35 D HA -0.223 4.428 4.640 0.018 0.000 0.196 35 D C 2.005 178.332 176.300 0.044 0.000 0.992 35 D CA 1.518 55.537 54.000 0.032 0.000 0.833 35 D CB -0.051 40.760 40.800 0.019 0.000 0.954 35 D HN 0.474 nan 8.370 nan 0.000 0.455 36 K N 0.266 120.685 120.400 0.031 0.000 2.062 36 K HA -0.120 4.211 4.320 0.018 0.000 0.205 36 K C 1.809 178.436 176.600 0.045 0.000 1.051 36 K CA 0.908 57.215 56.287 0.034 0.000 0.941 36 K CB 0.224 32.737 32.500 0.021 0.000 0.719 36 K HN -0.110 nan 8.250 nan 0.000 0.440 37 E N 1.007 121.227 120.200 0.033 0.000 2.047 37 E HA -0.130 4.231 4.350 0.018 0.000 0.191 37 E C 1.891 178.526 176.600 0.058 0.000 0.987 37 E CA 1.000 57.419 56.400 0.031 0.000 0.799 37 E CB -0.141 29.558 29.700 -0.001 0.000 0.752 37 E HN 0.223 nan 8.360 nan 0.000 0.449 38 L N 0.519 121.780 121.223 0.063 0.000 2.042 38 L HA -0.233 4.118 4.340 0.018 0.000 0.210 38 L C 2.254 179.289 176.870 0.275 0.000 1.076 38 L CA 1.547 56.462 54.840 0.125 0.000 0.749 38 L CB -0.624 41.534 42.059 0.165 0.000 0.893 38 L HN 0.243 nan 8.230 nan 0.000 0.432 39 T N -1.178 113.504 114.554 0.213 0.000 2.737 39 T HA -0.217 4.144 4.350 0.018 0.000 0.265 39 T C 1.968 176.771 174.700 0.172 0.000 1.038 39 T CA 1.235 63.462 62.100 0.212 0.000 1.144 39 T CB -0.198 68.738 68.868 0.114 0.000 0.866 39 T HN 0.278 nan 8.240 nan 0.000 0.434 40 R N -0.276 120.295 120.500 0.118 0.000 2.080 40 R HA -0.185 4.166 4.340 0.018 0.000 0.236 40 R C 2.316 178.662 176.300 0.076 0.000 1.137 40 R CA 1.720 57.868 56.100 0.080 0.000 0.943 40 R CB -0.644 29.692 30.300 0.060 0.000 0.846 40 R HN 0.461 nan 8.270 nan 0.000 0.431 41 Y N 0.586 120.857 120.300 -0.048 0.000 2.040 41 Y HA -0.304 4.257 4.550 0.019 0.000 0.275 41 Y C 1.862 177.680 175.900 -0.137 0.000 1.171 41 Y CA 2.221 60.233 58.100 -0.146 0.000 1.123 41 Y CB -0.709 37.581 38.460 -0.284 0.000 0.963 41 Y HN 0.044 nan 8.280 nan 0.000 0.493 42 F N 0.710 120.647 119.950 -0.022 0.000 2.095 42 F HA -0.259 4.278 4.527 0.018 0.000 0.298 42 F C 2.467 178.187 175.800 -0.132 0.000 1.104 42 F CA 1.923 59.859 58.000 -0.106 0.000 1.232 42 F CB -1.019 37.990 39.000 0.015 0.000 0.987 42 F HN 0.146 nan 8.300 nan 0.000 0.475 43 N N 0.407 119.174 118.700 0.112 0.000 2.069 43 N HA -0.193 4.557 4.740 0.018 0.000 0.191 43 N C 1.607 177.100 175.510 -0.029 0.000 1.031 43 N CA 1.471 54.541 53.050 0.034 0.000 0.852 43 N CB -0.605 37.902 38.487 0.033 0.000 1.018 43 N HN 0.263 nan 8.380 nan 0.000 0.423 44 N N 1.322 119.980 118.700 -0.070 0.000 2.025 44 N HA -0.113 4.638 4.740 0.018 0.000 0.194 44 N C 1.632 177.055 175.510 -0.146 0.000 1.044 44 N CA 1.130 54.119 53.050 -0.102 0.000 0.851 44 N CB -0.251 38.169 38.487 -0.112 0.000 1.036 44 N HN 0.180 nan 8.380 nan 0.000 0.422 45 K N 0.924 121.155 120.400 -0.281 0.000 2.062 45 K HA 0.079 4.410 4.320 0.018 0.000 0.205 45 K C 2.257 178.774 176.600 -0.137 0.000 1.051 45 K CA 0.420 56.534 56.287 -0.288 0.000 0.941 45 K CB -0.730 31.412 32.500 -0.598 0.000 0.719 45 K HN 0.241 nan 8.250 nan 0.000 0.440 46 L N 0.572 121.742 121.223 -0.088 0.000 2.017 46 L HA -0.140 4.210 4.340 0.018 0.000 0.208 46 L C 2.496 179.354 176.870 -0.020 0.000 1.073 46 L CA 1.322 56.149 54.840 -0.022 0.000 0.745 46 L CB -0.659 41.408 42.059 0.014 0.000 0.894 46 L HN 0.093 nan 8.230 nan 0.000 0.432 47 A N -0.169 122.635 122.820 -0.026 0.000 1.933 47 A HA -0.174 4.157 4.320 0.018 0.000 0.218 47 A C 1.845 179.421 177.584 -0.014 0.000 1.175 47 A CA 1.634 53.660 52.037 -0.019 0.000 0.628 47 A CB -0.421 18.567 19.000 -0.020 0.000 0.814 47 A HN 0.475 nan 8.150 nan 0.000 0.444 48 N N -0.541 118.147 118.700 -0.020 0.000 2.270 48 N HA -0.031 4.719 4.740 0.018 0.000 0.198 48 N C -0.032 175.490 175.510 0.019 0.000 1.117 48 N CA 0.398 53.444 53.050 -0.007 0.000 0.845 48 N CB 0.143 38.619 38.487 -0.018 0.000 0.980 48 N HN 0.459 nan 8.380 nan 0.000 0.486 49 N N 0.641 119.359 118.700 0.030 0.000 2.754 49 N HA -0.149 4.601 4.740 0.018 0.000 0.248 49 N C -0.081 175.536 175.510 0.179 0.000 1.093 49 N CA 0.173 53.275 53.050 0.086 0.000 0.699 49 N CB -1.070 37.461 38.487 0.074 0.000 1.016 49 N HN 0.122 nan 8.380 nan 0.000 0.552 50 L N -1.142 120.145 121.223 0.108 0.000 2.607 50 L HA 0.434 4.785 4.340 0.018 0.000 0.228 50 L C 0.425 177.284 176.870 -0.018 0.000 1.123 50 L CA 0.409 55.334 54.840 0.142 0.000 0.890 50 L CB -0.533 41.543 42.059 0.028 0.000 1.103 50 L HN 0.414 nan 8.230 nan 0.000 0.468 51 L N -0.677 120.510 121.223 -0.060 0.000 2.482 51 L HA 0.585 4.936 4.340 0.018 0.000 0.263 51 L C -1.248 175.584 176.870 -0.063 0.000 0.957 51 L CA -0.344 54.403 54.840 -0.155 0.000 0.836 51 L CB 2.373 44.358 42.059 -0.124 0.000 1.324 51 L HN -0.291 nan 8.230 nan 0.000 0.406 52 V N 3.564 123.425 119.914 -0.088 0.000 2.487 52 V HA 0.550 4.681 4.120 0.018 0.000 0.298 52 V C -0.721 175.388 176.094 0.024 0.000 1.028 52 V CA -0.520 61.775 62.300 -0.008 0.000 0.860 52 V CB 1.687 33.558 31.823 0.080 0.000 0.991 52 V HN 0.805 nan 8.190 nan 0.000 0.427 53 E N 3.784 123.983 120.200 -0.002 0.000 2.182 53 E HA 0.355 4.716 4.350 0.018 0.000 0.258 53 E C -1.408 175.200 176.600 0.014 0.000 0.879 53 E CA -0.566 55.879 56.400 0.075 0.000 0.754 53 E CB 0.932 30.707 29.700 0.125 0.000 1.162 53 E HN 0.624 nan 8.360 nan 0.000 0.419 54 W N 4.399 125.747 121.300 0.079 0.000 2.218 54 W HA 0.362 5.032 4.660 0.018 0.000 0.326 54 W C -0.008 176.565 176.519 0.090 0.000 1.276 54 W CA -0.180 57.225 57.345 0.100 0.000 1.210 54 W CB 0.652 30.191 29.460 0.132 0.000 1.143 54 W HN 0.412 nan 8.180 nan 0.000 0.563 55 I N 3.013 123.777 120.570 0.324 0.000 2.509 55 I HA 0.508 4.688 4.170 0.018 0.000 0.293 55 I C -0.082 176.099 176.117 0.107 0.000 1.020 55 I CA -1.066 60.333 61.300 0.165 0.000 1.088 55 I CB 1.518 39.551 38.000 0.056 0.000 1.267 55 I HN 0.429 nan 8.210 nan 0.000 0.430 56 A N 5.630 128.415 122.820 -0.058 0.000 2.304 56 A HA 0.736 5.067 4.320 0.018 0.000 0.323 56 A C -0.630 176.816 177.584 -0.229 0.000 1.195 56 A CA -0.337 51.452 52.037 -0.412 0.000 0.826 56 A CB 0.979 19.687 19.000 -0.487 0.000 1.184 56 A HN 0.774 nan 8.150 nan 0.000 0.496 57 E N 0.355 120.409 120.200 -0.243 0.000 2.393 57 E HA 0.571 4.932 4.350 0.018 0.000 0.273 57 E C -1.445 175.093 176.600 -0.103 0.000 0.918 57 E CA -0.482 55.847 56.400 -0.118 0.000 0.773 57 E CB 2.264 31.922 29.700 -0.071 0.000 1.275 57 E HN 0.708 nan 8.360 nan 0.000 0.451 58 E N 2.199 122.363 120.200 -0.060 0.000 2.343 58 E HA 0.210 4.571 4.350 0.018 0.000 0.288 58 E C -1.187 175.399 176.600 -0.024 0.000 0.907 58 E CA -0.380 55.996 56.400 -0.040 0.000 0.792 58 E CB 0.504 30.181 29.700 -0.039 0.000 1.275 58 E HN 0.605 nan 8.360 nan 0.000 0.402 59 N N 4.261 122.951 118.700 -0.016 0.000 2.829 59 N HA -0.204 4.547 4.740 0.018 0.000 0.250 59 N C -0.578 174.924 175.510 -0.013 0.000 1.090 59 N CA 1.057 54.100 53.050 -0.011 0.000 0.781 59 N CB -1.531 36.950 38.487 -0.010 0.000 1.124 59 N HN 0.887 nan 8.380 nan 0.000 0.559 60 N N -1.030 117.661 118.700 -0.016 0.000 2.753 60 N HA -0.249 4.502 4.740 0.018 0.000 0.251 60 N C -0.131 175.367 175.510 -0.019 0.000 1.097 60 N CA 1.368 54.408 53.050 -0.017 0.000 0.786 60 N CB -0.756 37.723 38.487 -0.014 0.000 1.137 60 N HN 0.760 nan 8.380 nan 0.000 0.566 61 Q N 0.920 120.709 119.800 -0.019 0.000 2.325 61 Q HA 0.522 4.872 4.340 0.018 0.000 0.262 61 Q C -0.169 175.822 176.000 -0.017 0.000 0.968 61 Q CA -0.512 55.282 55.803 -0.015 0.000 0.877 61 Q CB 1.193 29.924 28.738 -0.010 0.000 1.253 61 Q HN 0.356 nan 8.270 nan 0.000 0.448 62 I N 5.092 125.657 120.570 -0.008 0.000 2.556 62 I HA -0.055 4.126 4.170 0.018 0.000 0.284 62 I C 0.072 176.203 176.117 0.022 0.000 1.114 62 I CA -0.131 61.169 61.300 -0.000 0.000 1.418 62 I CB 0.596 38.602 38.000 0.009 0.000 1.394 62 I HN 0.858 nan 8.210 nan 0.000 0.552 63 I N 6.906 127.475 120.570 -0.002 0.000 3.445 63 I HA 0.334 4.515 4.170 0.018 0.000 0.288 63 I C 0.810 176.933 176.117 0.010 0.000 1.198 63 I CA 0.489 61.784 61.300 -0.009 0.000 1.417 63 I CB -0.691 37.271 38.000 -0.064 0.000 1.205 63 I HN 0.608 nan 8.210 nan 0.000 0.448 64 A N 0.502 123.339 122.820 0.028 0.000 2.606 64 A HA 0.685 5.016 4.320 0.018 0.000 0.293 64 A C -0.363 177.301 177.584 0.134 0.000 1.082 64 A CA -0.198 51.883 52.037 0.074 0.000 0.685 64 A CB 1.315 20.328 19.000 0.020 0.000 1.284 64 A HN 0.171 nan 8.150 nan 0.000 0.408 65 T N -1.565 113.102 114.554 0.189 0.000 2.916 65 T HA 0.935 5.296 4.350 0.018 0.000 0.292 65 T C -0.489 174.321 174.700 0.183 0.000 1.055 65 T CA -0.221 61.989 62.100 0.184 0.000 1.009 65 T CB 1.833 70.800 68.868 0.166 0.000 1.118 65 T HN 2.377 nan 8.240 nan 0.000 0.497 66 A N 0.493 123.433 122.820 0.200 0.000 2.512 66 A HA 0.860 5.191 4.320 0.018 0.000 0.294 66 A C -0.688 177.011 177.584 0.191 0.000 1.054 66 A CA -0.522 51.614 52.037 0.166 0.000 0.756 66 A CB 0.967 20.054 19.000 0.146 0.000 1.293 66 A HN 1.702 nan 8.150 nan 0.000 0.395 67 A N 1.608 124.500 122.820 0.120 0.000 2.423 67 A HA 0.913 5.244 4.320 0.018 0.000 0.304 67 A C -1.003 176.588 177.584 0.012 0.000 1.104 67 A CA -0.489 51.611 52.037 0.104 0.000 0.757 67 A CB 1.207 20.285 19.000 0.129 0.000 1.313 67 A HN 1.732 nan 8.150 nan 0.000 0.423 68 I N 0.762 121.309 120.570 -0.038 0.000 2.499 68 I HA 0.683 4.864 4.170 0.018 0.000 0.288 68 I C -0.072 175.806 176.117 -0.398 0.000 1.048 68 I CA -0.542 60.659 61.300 -0.166 0.000 1.062 68 I CB 1.679 39.617 38.000 -0.103 0.000 1.238 68 I HN 0.840 nan 8.210 nan 0.000 0.426 69 A N 6.495 129.151 122.820 -0.273 0.000 2.312 69 A HA 0.751 5.082 4.320 0.018 0.000 0.328 69 A C -1.406 175.968 177.584 -0.350 0.000 1.158 69 A CA -0.327 51.532 52.037 -0.297 0.000 0.821 69 A CB 0.543 19.580 19.000 0.063 0.000 1.170 69 A HN 0.558 nan 8.150 nan 0.000 0.490 70 F N 2.676 122.680 119.950 0.090 0.000 2.361 70 F HA 0.464 5.002 4.527 0.018 0.000 0.364 70 F C 0.077 175.885 175.800 0.014 0.000 1.120 70 F CA -0.893 57.148 58.000 0.067 0.000 1.102 70 F CB 0.929 39.958 39.000 0.048 0.000 1.183 70 F HN 0.220 nan 8.300 nan 0.000 0.476 71 I N 3.083 123.746 120.570 0.155 0.000 2.441 71 I HA 0.273 4.454 4.170 0.018 0.000 0.295 71 I C -0.546 175.477 176.117 -0.157 0.000 0.994 71 I CA -0.746 60.505 61.300 -0.082 0.000 1.144 71 I CB 1.811 39.685 38.000 -0.209 0.000 1.314 71 I HN 0.393 nan 8.210 nan 0.000 0.445 72 D N 6.433 126.679 120.400 -0.258 0.000 2.347 72 D HA 0.439 5.090 4.640 0.018 0.000 0.235 72 D C -0.449 175.641 176.300 -0.350 0.000 1.149 72 D CA 0.148 54.038 54.000 -0.182 0.000 0.850 72 D CB 0.936 41.676 40.800 -0.099 0.000 1.061 72 D HN 0.088 nan 8.370 nan 0.000 0.487 73 F N 1.513 121.487 119.950 0.040 0.000 2.509 73 F HA 0.412 4.951 4.527 0.021 0.000 0.334 73 F C -1.773 174.028 175.800 0.002 0.000 1.060 73 F CA -2.511 55.505 58.000 0.026 0.000 0.997 73 F CB 0.476 39.501 39.000 0.041 0.000 1.271 73 F HN 0.027 nan 8.300 nan 0.000 0.488 74 P HA 0.116 nan 4.420 nan 0.000 0.263 74 P C -2.515 174.815 177.300 0.050 0.000 1.195 74 P CA -0.635 62.511 63.100 0.077 0.000 0.762 74 P CB -0.139 31.586 31.700 0.042 0.000 0.799 75 P HA 0.033 nan 4.420 nan 0.000 0.266 75 P C -0.057 177.189 177.300 -0.090 0.000 1.193 75 P CA 0.559 63.649 63.100 -0.016 0.000 0.770 75 P CB 0.438 32.123 31.700 -0.025 0.000 0.836 76 T N 0.970 115.463 114.554 -0.102 0.000 2.841 76 T HA 0.338 4.698 4.350 0.018 0.000 0.296 76 T C 0.388 174.995 174.700 -0.156 0.000 1.166 76 T CA -0.365 61.613 62.100 -0.203 0.000 1.007 76 T CB 0.342 69.147 68.868 -0.105 0.000 1.253 76 T HN 0.116 nan 8.240 nan 0.000 0.511 77 Y N 0.941 121.259 120.300 0.030 0.000 2.333 77 Y HA -0.015 4.545 4.550 0.017 0.000 0.290 77 Y C 2.832 178.761 175.900 0.048 0.000 1.144 77 Y CA 1.765 59.885 58.100 0.033 0.000 1.228 77 Y CB -0.639 37.834 38.460 0.020 0.000 0.985 77 Y HN 0.763 nan 8.280 nan 0.000 0.542 78 T N -3.220 111.438 114.554 0.173 0.000 3.107 78 T HA 0.075 4.436 4.350 0.018 0.000 0.249 78 T C 0.476 175.282 174.700 0.177 0.000 1.096 78 T CA -0.053 62.139 62.100 0.153 0.000 1.012 78 T CB -0.351 68.585 68.868 0.114 0.000 0.977 78 T HN 0.344 nan 8.240 nan 0.000 0.527 79 N N 0.691 119.474 118.700 0.137 0.000 2.839 79 N HA 0.159 4.909 4.740 0.018 0.000 0.230 79 N C 0.697 176.273 175.510 0.110 0.000 1.388 79 N CA -0.267 52.864 53.050 0.135 0.000 0.747 79 N CB 0.938 39.439 38.487 0.023 0.000 1.411 79 N HN 0.089 nan 8.380 nan 0.000 0.556 80 K N 0.201 120.692 120.400 0.151 0.000 2.077 80 K HA -0.201 4.130 4.320 0.018 0.000 0.213 80 K C 1.615 178.252 176.600 0.063 0.000 1.051 80 K CA 2.630 58.974 56.287 0.095 0.000 0.929 80 K CB -0.030 32.531 32.500 0.102 0.000 0.715 80 K HN 0.551 nan 8.250 nan 0.000 0.451 81 T N -3.862 110.738 114.554 0.078 0.000 3.081 81 T HA 0.187 4.548 4.350 0.018 0.000 0.255 81 T C 1.400 176.134 174.700 0.058 0.000 1.113 81 T CA 0.737 62.871 62.100 0.057 0.000 1.082 81 T CB 0.265 69.168 68.868 0.057 0.000 0.939 81 T HN 0.484 nan 8.240 nan 0.000 0.506 82 G N 1.842 110.685 108.800 0.071 0.000 2.220 82 G HA2 -0.309 3.662 3.960 0.018 0.000 0.269 82 G HA3 -0.309 3.662 3.960 0.018 0.000 0.269 82 G C 0.286 175.291 174.900 0.174 0.000 0.977 82 G CA 0.200 45.367 45.100 0.111 0.000 0.634 82 G HN 0.685 nan 8.290 nan 0.000 0.539 83 R N 0.492 121.065 120.500 0.123 0.000 2.441 83 R HA 0.602 4.953 4.340 0.018 0.000 0.284 83 R C 0.179 176.591 176.300 0.188 0.000 1.070 83 R CA 0.125 56.313 56.100 0.147 0.000 1.047 83 R CB 0.687 31.041 30.300 0.090 0.000 1.016 83 R HN 0.240 nan 8.270 nan 0.000 0.477 84 K N 0.170 120.741 120.400 0.285 0.000 2.435 84 K HA 0.366 4.696 4.320 0.018 0.000 0.251 84 K C -0.445 176.357 176.600 0.337 0.000 0.954 84 K CA -0.824 55.642 56.287 0.299 0.000 0.820 84 K CB 2.404 35.155 32.500 0.418 0.000 1.292 84 K HN 0.705 nan 8.250 nan 0.000 0.436 85 G N 1.058 110.042 108.800 0.307 0.000 2.338 85 G HA2 0.263 4.234 3.960 0.018 0.000 0.298 85 G HA3 0.263 4.234 3.960 0.018 0.000 0.298 85 G C -1.581 173.475 174.900 0.260 0.000 1.140 85 G CA -0.023 45.263 45.100 0.309 0.000 0.860 85 G HN 0.524 nan 8.290 nan 0.000 0.470 86 Y N 3.814 124.144 120.300 0.051 0.000 2.345 86 Y HA 0.551 5.111 4.550 0.016 0.000 0.331 86 Y C -0.090 175.779 175.900 -0.052 0.000 0.959 86 Y CA -1.265 56.842 58.100 0.012 0.000 1.204 86 Y CB 0.755 39.227 38.460 0.020 0.000 1.135 86 Y HN 0.394 nan 8.280 nan 0.000 0.477 87 I N 5.929 126.199 120.570 -0.501 0.000 2.428 87 I HA 0.375 4.555 4.170 0.018 0.000 0.289 87 I C 0.353 176.068 176.117 -0.671 0.000 1.019 87 I CA 0.106 61.137 61.300 -0.448 0.000 1.351 87 I CB 1.438 39.228 38.000 -0.351 0.000 1.412 87 I HN 0.732 nan 8.210 nan 0.000 0.513 88 T N 4.161 118.496 114.554 -0.366 0.000 2.677 88 T HA 0.317 4.678 4.350 0.018 0.000 0.305 88 T C -1.060 173.602 174.700 -0.063 0.000 1.569 88 T CA -0.463 61.478 62.100 -0.264 0.000 0.984 88 T CB 0.773 69.523 68.868 -0.197 0.000 1.629 88 T HN 0.742 nan 8.240 nan 0.000 0.494 92 T N 5.653 119.823 114.554 -0.641 0.000 2.848 92 T HA 0.319 4.679 4.350 0.018 0.000 0.285 92 T C -1.115 173.018 174.700 -0.945 0.000 0.995 92 T CA -0.865 60.885 62.100 -0.583 0.000 0.970 92 T CB 1.279 69.985 68.868 -0.270 0.000 0.976 92 T HN 0.629 nan 8.240 nan 0.000 0.441 93 E N 3.666 123.485 120.200 -0.636 0.000 2.502 93 E HA 0.015 4.376 4.350 0.018 0.000 0.261 93 E C -1.901 174.550 176.600 -0.249 0.000 0.974 93 E CA -1.186 54.998 56.400 -0.360 0.000 0.936 93 E CB 0.393 30.055 29.700 -0.064 0.000 0.926 93 E HN 0.175 nan 8.360 nan 0.000 0.459 94 P HA -0.285 nan 4.420 nan 0.000 0.217 94 P C 1.398 178.653 177.300 -0.075 0.000 1.162 94 P CA 2.436 65.479 63.100 -0.094 0.000 0.901 94 P CB -0.220 31.462 31.700 -0.030 0.000 0.793 95 T N -5.121 109.401 114.554 -0.052 0.000 3.163 95 T HA 0.044 4.404 4.350 0.018 0.000 0.260 95 T C 1.298 175.970 174.700 -0.047 0.000 1.156 95 T CA 0.964 63.040 62.100 -0.039 0.000 1.072 95 T CB -0.820 68.034 68.868 -0.023 0.000 0.937 95 T HN -0.048 nan 8.240 nan 0.000 0.528 96 S N -0.029 115.630 115.700 -0.069 0.000 2.603 96 S HA 0.329 4.809 4.470 0.018 0.000 0.232 96 S C 0.562 175.118 174.600 -0.073 0.000 1.016 96 S CA -0.713 57.449 58.200 -0.064 0.000 0.976 96 S CB 0.421 63.581 63.200 -0.066 0.000 0.921 96 S HN 0.475 nan 8.310 nan 0.000 0.516 97 R N 0.829 121.275 120.500 -0.089 0.000 2.641 97 R HA 0.422 4.773 4.340 0.018 0.000 0.269 97 R C 1.203 177.466 176.300 -0.062 0.000 1.074 97 R CA 0.798 56.843 56.100 -0.091 0.000 1.133 97 R CB 0.120 30.357 30.300 -0.105 0.000 1.029 97 R HN 0.285 nan 8.270 nan 0.000 0.488 98 G N 1.478 110.242 108.800 -0.059 0.000 2.137 98 G HA2 -0.234 3.737 3.960 0.018 0.000 0.237 98 G HA3 -0.234 3.737 3.960 0.018 0.000 0.237 98 G C -0.017 174.865 174.900 -0.031 0.000 1.002 98 G CA 0.004 45.078 45.100 -0.045 0.000 0.702 98 G HN 0.652 nan 8.290 nan 0.000 0.515 99 N N 0.117 118.800 118.700 -0.028 0.000 2.204 99 N HA 0.377 5.127 4.740 0.018 0.000 0.219 99 N C 1.609 177.118 175.510 -0.003 0.000 1.151 99 N CA 1.046 54.088 53.050 -0.013 0.000 0.867 99 N CB 0.556 39.038 38.487 -0.008 0.000 1.043 99 N HN 1.450 nan 8.380 nan 0.000 0.516 100 G N 1.122 109.916 108.800 -0.010 0.000 2.143 100 G HA2 -0.278 3.693 3.960 0.018 0.000 0.249 100 G HA3 -0.278 3.693 3.960 0.018 0.000 0.249 100 G C 1.012 175.917 174.900 0.009 0.000 0.981 100 G CA 0.360 45.459 45.100 -0.002 0.000 0.665 100 G HN 0.358 nan 8.290 nan 0.000 0.528 101 I N 0.546 121.125 120.570 0.014 0.000 2.113 101 I HA -0.162 4.019 4.170 0.018 0.000 0.238 101 I C 3.135 179.275 176.117 0.039 0.000 1.070 101 I CA 1.887 63.220 61.300 0.054 0.000 1.332 101 I CB -0.581 37.446 38.000 0.046 0.000 1.044 101 I HN 0.325 nan 8.210 nan 0.000 0.402 102 A N 0.219 123.038 122.820 -0.002 0.000 1.933 102 A HA -0.194 4.137 4.320 0.018 0.000 0.218 102 A C 2.358 179.925 177.584 -0.028 0.000 1.175 102 A CA 2.370 54.400 52.037 -0.012 0.000 0.628 102 A CB -1.050 17.921 19.000 -0.048 0.000 0.814 102 A HN 0.411 nan 8.150 nan 0.000 0.444 103 T N 0.165 114.704 114.554 -0.024 0.000 2.746 103 T HA 0.085 4.446 4.350 0.018 0.000 0.267 103 T C 1.332 176.036 174.700 0.007 0.000 1.039 103 T CA 0.959 63.060 62.100 0.003 0.000 1.142 103 T CB -0.644 68.249 68.868 0.042 0.000 0.866 103 T HN 0.614 nan 8.240 nan 0.000 0.444 107 D N 0.548 120.933 120.400 -0.026 0.000 2.123 107 D HA -0.111 4.540 4.640 0.018 0.000 0.196 107 D C 1.992 178.258 176.300 -0.057 0.000 0.992 107 D CA 1.346 55.374 54.000 0.046 0.000 0.833 107 D CB 0.087 40.896 40.800 0.016 0.000 0.954 107 D HN 0.312 nan 8.370 nan 0.000 0.455 108 R N 0.124 120.499 120.500 -0.208 0.000 2.075 108 R HA 0.011 4.362 4.340 0.018 0.000 0.232 108 R C 2.566 178.801 176.300 -0.107 0.000 1.126 108 R CA 0.546 56.439 56.100 -0.346 0.000 0.963 108 R CB -0.312 29.445 30.300 -0.905 0.000 0.858 108 R HN 0.234 nan 8.270 nan 0.000 0.435 109 L N 0.244 121.447 121.223 -0.033 0.000 2.093 109 L HA -0.143 4.207 4.340 0.018 0.000 0.208 109 L C 2.409 179.362 176.870 0.138 0.000 1.085 109 L CA 0.901 55.801 54.840 0.101 0.000 0.755 109 L CB -0.471 41.625 42.059 0.062 0.000 0.904 109 L HN 0.030 nan 8.230 nan 0.000 0.435 110 V N 0.496 120.477 119.914 0.111 0.000 2.343 110 V HA -0.303 3.828 4.120 0.018 0.000 0.247 110 V C 2.303 178.479 176.094 0.137 0.000 1.051 110 V CA 2.184 64.572 62.300 0.146 0.000 1.036 110 V CB -0.711 31.222 31.823 0.182 0.000 0.654 110 V HN 0.536 nan 8.190 nan 0.000 0.451 111 N N 0.273 119.038 118.700 0.108 0.000 2.104 111 N HA -0.207 4.544 4.740 0.018 0.000 0.190 111 N C 1.800 177.406 175.510 0.159 0.000 1.024 111 N CA 1.642 54.757 53.050 0.107 0.000 0.853 111 N CB -0.157 38.371 38.487 0.069 0.000 1.008 111 N HN 0.419 nan 8.380 nan 0.000 0.424 112 E N 0.259 120.596 120.200 0.228 0.000 2.097 112 E HA -0.185 4.176 4.350 0.018 0.000 0.196 112 E C 1.946 178.715 176.600 0.282 0.000 1.000 112 E CA 1.271 57.858 56.400 0.312 0.000 0.804 112 E CB -0.698 29.265 29.700 0.439 0.000 0.740 112 E HN 0.552 nan 8.360 nan 0.000 0.454 113 A N 1.570 124.564 122.820 0.290 0.000 1.902 113 A HA -0.200 4.131 4.320 0.018 0.000 0.217 113 A C 2.119 179.775 177.584 0.118 0.000 1.181 113 A CA 1.672 53.855 52.037 0.245 0.000 0.623 113 A CB -0.358 18.790 19.000 0.248 0.000 0.818 113 A HN 0.130 nan 8.150 nan 0.000 0.443 114 K N -0.257 120.212 120.400 0.116 0.000 2.032 114 K HA -0.171 4.160 4.320 0.018 0.000 0.209 114 K C 1.851 178.482 176.600 0.052 0.000 1.048 114 K CA 1.677 58.013 56.287 0.083 0.000 0.927 114 K CB -0.220 32.327 32.500 0.078 0.000 0.712 114 K HN 0.596 nan 8.250 nan 0.000 0.441 115 E N 0.221 120.453 120.200 0.053 0.000 2.333 115 E HA -0.156 4.205 4.350 0.018 0.000 0.198 115 E C 1.110 177.697 176.600 -0.021 0.000 1.007 115 E CA 0.759 57.176 56.400 0.029 0.000 0.845 115 E CB 0.101 29.833 29.700 0.054 0.000 0.766 115 E HN 0.196 nan 8.360 nan 0.000 0.507 116 R N 0.389 120.850 120.500 -0.065 0.000 2.546 116 R HA 0.092 4.443 4.340 0.018 0.000 0.320 116 R C 0.003 176.252 176.300 -0.084 0.000 1.021 116 R CA -0.113 55.898 56.100 -0.149 0.000 1.088 116 R CB 0.156 30.214 30.300 -0.403 0.000 1.278 116 R HN 0.010 nan 8.270 nan 0.000 0.557 117 N N 1.146 119.838 118.700 -0.013 0.000 2.754 117 N HA -0.186 4.564 4.740 0.018 0.000 0.248 117 N C -1.161 174.392 175.510 0.072 0.000 1.093 117 N CA 0.601 53.671 53.050 0.033 0.000 0.699 117 N CB -0.973 37.527 38.487 0.022 0.000 1.016 117 N HN 0.315 nan 8.380 nan 0.000 0.552 118 I N 0.670 121.284 120.570 0.074 0.000 2.378 118 I HA 0.243 4.424 4.170 0.018 0.000 0.291 118 I C 1.138 177.341 176.117 0.145 0.000 0.992 118 I CA -0.731 60.626 61.300 0.094 0.000 1.154 118 I CB 1.288 39.345 38.000 0.096 0.000 1.315 118 I HN 0.380 nan 8.210 nan 0.000 0.448 119 H N 2.764 121.878 119.070 0.074 0.000 2.986 119 H HA 0.395 4.962 4.556 0.018 0.000 0.267 119 H C -0.259 175.105 175.328 0.060 0.000 1.072 119 H CA -0.514 55.569 56.048 0.059 0.000 1.202 119 H CB 0.332 30.118 29.762 0.040 0.000 1.535 119 H HN 0.183 nan 8.280 nan 0.000 0.522 120 K N 1.719 121.967 120.400 -0.253 0.000 2.339 120 K HA 0.455 4.786 4.320 0.018 0.000 0.264 120 K C -1.311 175.306 176.600 0.028 0.000 0.986 120 K CA -0.297 55.915 56.287 -0.125 0.000 0.866 120 K CB 1.143 33.534 32.500 -0.182 0.000 1.103 120 K HN 0.311 nan 8.250 nan 0.000 0.441 121 I N 4.111 124.713 120.570 0.052 0.000 2.436 121 I HA 0.427 4.608 4.170 0.018 0.000 0.289 121 I C -0.223 176.011 176.117 0.195 0.000 1.010 121 I CA -1.027 60.354 61.300 0.134 0.000 1.098 121 I CB 1.293 39.375 38.000 0.138 0.000 1.266 121 I HN 0.666 nan 8.210 nan 0.000 0.434 122 C N 5.548 124.978 119.300 0.217 0.000 2.771 122 C HA 0.989 5.460 4.460 0.018 0.000 0.333 122 C C -0.591 174.399 174.990 -0.001 0.000 1.267 122 C CA -0.704 58.424 59.018 0.184 0.000 1.721 122 C CB 1.206 29.031 27.740 0.142 0.000 2.222 122 C HN 0.775 nan 8.230 nan 0.000 0.485 123 L N -1.294 119.829 121.223 -0.166 0.000 2.838 123 L HA 0.853 5.203 4.340 0.018 0.000 0.266 123 L C -1.236 175.438 176.870 -0.327 0.000 1.040 123 L CA -0.793 53.773 54.840 -0.456 0.000 0.906 123 L CB 0.853 42.454 42.059 -0.764 0.000 1.501 123 L HN 0.557 nan 8.230 nan 0.000 0.407 124 V N 1.323 121.058 119.914 -0.298 0.000 2.370 124 V HA 0.839 4.969 4.120 0.018 0.000 0.283 124 V C 0.583 176.575 176.094 -0.169 0.000 1.023 124 V CA -0.108 62.080 62.300 -0.187 0.000 0.857 124 V CB 1.160 32.926 31.823 -0.095 0.000 0.985 124 V HN 1.096 nan 8.190 nan 0.000 0.443 125 A N 4.458 127.221 122.820 -0.094 0.000 2.366 125 A HA 0.662 4.993 4.320 0.018 0.000 0.272 125 A C 0.669 178.276 177.584 0.039 0.000 1.135 125 A CA -0.130 51.925 52.037 0.031 0.000 0.804 125 A CB 0.413 19.475 19.000 0.103 0.000 1.064 125 A HN 1.018 nan 8.150 nan 0.000 0.499 126 S N 2.381 118.124 115.700 0.072 0.000 2.681 126 S HA 0.309 4.790 4.470 0.018 0.000 0.270 126 S C 0.891 175.499 174.600 0.013 0.000 1.209 126 S CA -0.344 57.875 58.200 0.031 0.000 0.988 126 S CB 0.731 63.950 63.200 0.031 0.000 1.006 126 S HN 0.655 nan 8.310 nan 0.000 0.558 127 K N -0.016 120.383 120.400 -0.001 0.000 2.032 127 K HA -0.051 4.280 4.320 0.018 0.000 0.209 127 K C 1.825 178.401 176.600 -0.040 0.000 1.048 127 K CA 1.613 57.892 56.287 -0.014 0.000 0.927 127 K CB -0.687 31.807 32.500 -0.010 0.000 0.712 127 K HN 0.498 nan 8.250 nan 0.000 0.441 128 L N -0.445 120.748 121.223 -0.050 0.000 2.341 128 L HA 0.027 4.378 4.340 0.018 0.000 0.214 128 L C 2.357 179.127 176.870 -0.168 0.000 1.115 128 L CA 0.643 55.431 54.840 -0.086 0.000 0.820 128 L CB -0.186 41.833 42.059 -0.068 0.000 0.944 128 L HN 0.292 nan 8.230 nan 0.000 0.452 129 G N -0.485 108.208 108.800 -0.180 0.000 2.453 129 G HA2 -0.157 3.813 3.960 0.018 0.000 0.215 129 G HA3 -0.157 3.813 3.960 0.018 0.000 0.215 129 G C 1.666 176.153 174.900 -0.689 0.000 1.147 129 G CA 0.036 44.854 45.100 -0.469 0.000 0.802 129 G HN 0.165 nan 8.290 nan 0.000 0.535 130 R N 0.999 121.375 120.500 -0.207 0.000 2.096 130 R HA -0.114 4.237 4.340 0.018 0.000 0.240 130 R C -0.229 175.992 176.300 -0.131 0.000 1.139 130 R CA 1.890 57.950 56.100 -0.068 0.000 0.952 130 R CB -0.852 29.450 30.300 0.003 0.000 0.854 130 R HN 0.284 nan 8.270 nan 0.000 0.436 131 P HA -0.126 nan 4.420 nan 0.000 0.215 131 P C 1.389 178.609 177.300 -0.132 0.000 1.153 131 P CA 1.146 64.182 63.100 -0.107 0.000 0.853 131 P CB -0.001 31.638 31.700 -0.102 0.000 0.788 132 V N -1.551 118.183 119.914 -0.299 0.000 2.343 132 V HA -0.260 3.871 4.120 0.018 0.000 0.247 132 V C 2.226 178.258 176.094 -0.104 0.000 1.051 132 V CA 1.857 63.995 62.300 -0.271 0.000 1.036 132 V CB -1.574 29.965 31.823 -0.473 0.000 0.654 132 V HN 0.026 nan 8.190 nan 0.000 0.451 133 Y N 0.522 120.809 120.300 -0.022 0.000 2.263 133 Y HA -0.050 4.509 4.550 0.015 0.000 0.292 133 Y C 2.455 178.506 175.900 0.252 0.000 1.130 133 Y CA 0.296 58.399 58.100 0.004 0.000 1.179 133 Y CB -0.843 37.398 38.460 -0.365 0.000 0.998 133 Y HN 0.144 nan 8.280 nan 0.000 0.532 134 K N 0.908 121.461 120.400 0.256 0.000 1.991 134 K HA -0.216 4.114 4.320 0.018 0.000 0.212 134 K C 2.064 178.784 176.600 0.200 0.000 1.049 134 K CA 1.485 57.899 56.287 0.212 0.000 0.932 134 K CB -0.743 31.827 32.500 0.115 0.000 0.717 134 K HN 0.295 nan 8.250 nan 0.000 0.441 135 K N -0.008 120.484 120.400 0.153 0.000 2.113 135 K HA -0.215 4.116 4.320 0.018 0.000 0.208 135 K C 2.204 178.908 176.600 0.173 0.000 1.047 135 K CA 1.359 57.721 56.287 0.126 0.000 0.928 135 K CB -0.249 32.305 32.500 0.089 0.000 0.716 135 K HN 0.101 nan 8.250 nan 0.000 0.446 136 Y N -0.605 119.788 120.300 0.155 0.000 2.352 136 Y HA -0.060 4.500 4.550 0.016 0.000 0.292 136 Y C 1.403 177.382 175.900 0.130 0.000 1.136 136 Y CA 1.833 60.041 58.100 0.179 0.000 1.227 136 Y CB 0.486 39.144 38.460 0.330 0.000 0.991 136 Y HN 0.355 nan 8.280 nan 0.000 0.545 137 G N -2.230 106.725 108.800 0.258 0.000 2.273 137 G HA2 -0.204 3.766 3.960 0.018 0.000 0.162 137 G HA3 -0.204 3.766 3.960 0.018 0.000 0.162 137 G C -0.084 174.869 174.900 0.089 0.000 1.006 137 G CA -0.420 44.733 45.100 0.089 0.000 0.704 137 G HN 0.093 nan 8.290 nan 0.000 0.487 138 F N 2.486 122.547 119.950 0.185 0.000 2.578 138 F HA 0.454 4.990 4.527 0.014 0.000 0.376 138 F C 0.913 176.773 175.800 0.100 0.000 1.085 138 F CA 0.380 58.459 58.000 0.132 0.000 1.260 138 F CB 0.811 39.886 39.000 0.125 0.000 1.095 138 F HN -0.031 nan 8.300 nan 0.000 0.573 139 Q N 2.764 122.686 119.800 0.204 0.000 2.312 139 Q HA 0.250 4.601 4.340 0.018 0.000 0.263 139 Q C -0.659 175.429 176.000 0.147 0.000 0.995 139 Q CA -0.839 55.050 55.803 0.142 0.000 0.853 139 Q CB 1.730 30.520 28.738 0.087 0.000 1.300 139 Q HN 0.620 nan 8.270 nan 0.000 0.448 140 D N 0.799 121.273 120.400 0.124 0.000 2.370 140 D HA 0.094 4.745 4.640 0.018 0.000 0.235 140 D C -0.520 175.851 176.300 0.119 0.000 1.228 140 D CA 1.145 55.212 54.000 0.112 0.000 0.884 140 D CB 0.588 41.442 40.800 0.089 0.000 1.201 140 D HN 0.237 nan 8.370 nan 0.000 0.456 141 T N 1.126 115.758 114.554 0.131 0.000 3.050 141 T HA 0.167 4.528 4.350 0.018 0.000 0.310 141 T C -0.711 174.085 174.700 0.159 0.000 0.978 141 T CA -0.521 61.682 62.100 0.172 0.000 1.013 141 T CB 1.097 70.139 68.868 0.290 0.000 1.000 141 T HN 0.209 nan 8.240 nan 0.000 0.447 142 D N 1.847 122.313 120.400 0.111 0.000 2.370 142 D HA 0.152 4.803 4.640 0.018 0.000 0.230 142 D C 1.400 177.740 176.300 0.067 0.000 1.143 142 D CA 0.247 54.298 54.000 0.085 0.000 0.834 142 D CB 0.528 41.361 40.800 0.055 0.000 0.944 142 D HN 0.590 nan 8.370 nan 0.000 0.504 143 E N -0.998 119.254 120.200 0.086 0.000 2.075 143 E HA 0.000 4.361 4.350 0.018 0.000 0.190 143 E C 0.022 176.580 176.600 -0.070 0.000 0.969 143 E CA 0.207 56.583 56.400 -0.041 0.000 0.815 143 E CB 0.195 29.810 29.700 -0.142 0.000 0.776 143 E HN 0.264 nan 8.360 nan 0.000 0.457 144 W N 1.945 123.244 121.300 -0.003 0.000 2.304 144 W HA 0.300 4.966 4.660 0.010 0.000 0.313 144 W C -0.302 176.222 176.519 0.008 0.000 1.323 144 W CA -0.025 57.319 57.345 -0.001 0.000 1.223 144 W CB 0.387 29.849 29.460 0.004 0.000 1.237 144 W HN -0.028 nan 8.180 nan 0.000 0.535 145 L N 2.857 124.195 121.223 0.191 0.000 2.381 145 L HA 0.551 4.902 4.340 0.018 0.000 0.268 145 L C -0.307 176.654 176.870 0.153 0.000 0.997 145 L CA -1.157 53.765 54.840 0.137 0.000 0.818 145 L CB 2.213 44.309 42.059 0.062 0.000 1.310 145 L HN 0.350 nan 8.230 nan 0.000 0.416 146 E N 1.968 122.245 120.200 0.129 0.000 2.288 146 E HA 0.640 5.001 4.350 0.018 0.000 0.268 146 E C -1.871 174.783 176.600 0.090 0.000 0.885 146 E CA -0.808 55.660 56.400 0.114 0.000 0.767 146 E CB 2.912 32.677 29.700 0.108 0.000 1.220 146 E HN 0.407 nan 8.360 nan 0.000 0.427 147 L N 3.605 124.876 121.223 0.081 0.000 2.385 147 L HA 0.544 4.895 4.340 0.018 0.000 0.273 147 L C -1.594 175.308 176.870 0.054 0.000 0.990 147 L CA -0.537 54.354 54.840 0.085 0.000 0.821 147 L CB 1.713 43.824 42.059 0.086 0.000 1.279 147 L HN 0.448 nan 8.230 nan 0.000 0.412 148 N N 4.668 123.380 118.700 0.021 0.000 2.469 148 N HA 0.298 5.049 4.740 0.018 0.000 0.253 148 N C 0.481 175.979 175.510 -0.020 0.000 0.970 148 N CA -0.347 52.691 53.050 -0.020 0.000 0.940 148 N CB 0.987 39.433 38.487 -0.069 0.000 1.128 148 N HN 0.855 nan 8.380 nan 0.000 0.503 149 L N 3.116 124.354 121.223 0.025 0.000 2.456 149 L HA -0.040 4.311 4.340 0.018 0.000 0.224 149 L C 1.635 178.565 176.870 0.100 0.000 1.148 149 L CA 0.658 55.537 54.840 0.065 0.000 0.825 149 L CB -0.081 42.021 42.059 0.071 0.000 0.937 149 L HN 0.553 nan 8.230 nan 0.000 0.450 150 L N -1.177 120.078 121.223 0.054 0.000 2.179 150 L HA -0.058 4.293 4.340 0.018 0.000 0.208 150 L C 2.486 179.416 176.870 0.101 0.000 1.096 150 L CA 0.654 55.545 54.840 0.085 0.000 0.779 150 L CB -0.349 41.723 42.059 0.022 0.000 0.922 150 L HN 0.224 nan 8.230 nan 0.000 0.443 151 E N -0.746 119.392 120.200 -0.103 0.000 2.060 151 E HA 0.005 4.366 4.350 0.018 0.000 0.189 151 E C 0.378 176.673 176.600 -0.509 0.000 0.974 151 E CA 0.930 57.134 56.400 -0.327 0.000 0.808 151 E CB 0.156 29.508 29.700 -0.580 0.000 0.768 151 E HN 0.401 nan 8.360 nan 0.000 0.453 152 H N 0.876 119.808 119.070 -0.230 0.000 2.691 152 H HA 0.267 4.832 4.556 0.016 0.000 0.281 152 H C 0.139 175.317 175.328 -0.250 0.000 1.121 152 H CA -0.334 55.523 56.048 -0.319 0.000 1.254 152 H CB 0.006 29.682 29.762 -0.143 0.000 1.390 152 H HN 0.216 nan 8.280 nan 0.000 0.491 153 H N 0.528 119.618 119.070 0.033 0.000 3.232 153 H HA 0.301 4.869 4.556 0.019 0.000 0.162 153 H C 0.453 175.755 175.328 -0.042 0.000 1.531 153 H CA -0.792 55.214 56.048 -0.069 0.000 1.665 153 H CB 0.222 29.820 29.762 -0.273 0.000 1.218 153 H HN 0.605 nan 8.280 nan 0.000 0.888 154 H N 0.000 119.193 119.070 0.206 0.000 2.539 154 H HA 0.000 4.567 4.556 0.018 0.000 0.296 154 H CA 0.000 56.111 56.048 0.105 0.000 1.023 154 H CB 0.000 29.809 29.762 0.079 0.000 1.292 154 H HN 0.000 nan 8.280 nan 0.000 0.496