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 1s61_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSGES TTAPV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.942 174.900 0.069 0.000 0.946 2 G CA 0.000 45.137 45.100 0.062 0.000 0.502 3 L N 0.579 121.855 121.223 0.089 0.000 2.046 3 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 3 L C 2.510 179.409 176.870 0.047 0.000 1.077 3 L CA 2.336 57.223 54.840 0.079 0.000 0.747 3 L CB -0.450 41.654 42.059 0.074 0.000 0.896 3 L HN 0.615 nan 8.230 nan 0.000 0.432 4 L N -0.993 120.254 121.223 0.039 0.000 2.012 4 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 4 L C 2.483 179.366 176.870 0.021 0.000 1.073 4 L CA 2.164 57.020 54.840 0.026 0.000 0.748 4 L CB -1.050 41.023 42.059 0.023 0.000 0.891 4 L HN 0.320 nan 8.230 nan 0.000 0.431 5 S N -0.416 115.297 115.700 0.021 0.000 2.368 5 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 5 S C 1.963 176.570 174.600 0.011 0.000 1.030 5 S CA 1.345 59.553 58.200 0.013 0.000 0.999 5 S CB -0.289 62.916 63.200 0.010 0.000 0.844 5 S HN 0.479 nan 8.310 nan 0.000 0.459 6 R N 0.587 121.097 120.500 0.016 0.000 2.092 6 R HA 0.082 4.422 4.340 -0.000 0.000 0.231 6 R C 2.123 178.430 176.300 0.011 0.000 1.119 6 R CA 0.903 57.010 56.100 0.011 0.000 0.970 6 R CB -0.381 29.930 30.300 0.019 0.000 0.864 6 R HN 0.366 nan 8.270 nan 0.000 0.440 7 L N -0.168 121.065 121.223 0.016 0.000 2.179 7 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 7 L C 2.453 179.328 176.870 0.008 0.000 1.096 7 L CA 0.925 55.772 54.840 0.013 0.000 0.779 7 L CB -0.293 41.775 42.059 0.016 0.000 0.922 7 L HN 0.120 nan 8.230 nan 0.000 0.443 8 R N 0.518 121.023 120.500 0.008 0.000 2.127 8 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 8 R C 1.772 178.074 176.300 0.003 0.000 1.134 8 R CA 1.302 57.406 56.100 0.005 0.000 0.975 8 R CB -0.013 30.290 30.300 0.006 0.000 0.865 8 R HN 0.190 nan 8.270 nan 0.000 0.447 9 K N -0.336 120.065 120.400 0.002 0.000 2.404 9 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 9 K C -0.119 176.480 176.600 -0.002 0.000 1.023 9 K CA -0.021 56.265 56.287 -0.001 0.000 1.094 9 K CB 0.507 33.005 32.500 -0.003 0.000 0.841 9 K HN -0.090 nan 8.250 nan 0.000 0.523 10 R N 1.291 121.791 120.500 0.000 0.000 3.525 10 R HA -0.156 4.184 4.340 -0.000 0.000 0.276 10 R C -1.104 175.195 176.300 -0.003 0.000 1.116 10 R CA 0.533 56.633 56.100 -0.000 0.000 0.745 10 R CB -2.065 28.234 30.300 -0.001 0.000 1.185 10 R HN 0.320 nan 8.270 nan 0.000 0.454 11 E N 0.766 120.964 120.200 -0.003 0.000 2.398 11 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 11 E C -1.888 174.709 176.600 -0.005 0.000 1.046 11 E CA -1.576 54.820 56.400 -0.007 0.000 0.908 11 E CB 0.439 30.133 29.700 -0.010 0.000 0.963 11 E HN 0.014 nan 8.360 nan 0.000 0.431 12 P HA 0.016 nan 4.420 nan 0.000 0.268 12 P C -0.516 176.782 177.300 -0.002 0.000 1.205 12 P CA -0.165 62.931 63.100 -0.007 0.000 0.771 12 P CB 0.297 31.989 31.700 -0.013 0.000 0.858 13 I N 2.007 122.578 120.570 0.002 0.000 2.533 13 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 13 I C 1.119 177.240 176.117 0.007 0.000 1.109 13 I CA 0.305 61.611 61.300 0.010 0.000 1.412 13 I CB -0.444 37.561 38.000 0.008 0.000 1.396 13 I HN 0.342 nan 8.210 nan 0.000 0.543 14 S N 5.914 121.628 115.700 0.023 0.000 2.718 14 S HA 0.596 5.066 4.470 -0.000 0.000 0.300 14 S C 1.163 175.778 174.600 0.024 0.000 1.117 14 S CA -0.760 57.450 58.200 0.017 0.000 1.002 14 S CB 1.109 64.325 63.200 0.026 0.000 1.092 14 S HN 0.452 nan 8.310 nan 0.000 0.542 15 I N 0.075 120.643 120.570 -0.004 0.000 2.361 15 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 15 I C 2.260 178.370 176.117 -0.011 0.000 1.133 15 I CA 1.429 62.711 61.300 -0.030 0.000 1.413 15 I CB -0.498 37.454 38.000 -0.081 0.000 1.073 15 I HN 0.818 nan 8.210 nan 0.000 0.424 16 Y N 2.295 122.526 120.300 -0.114 0.000 2.114 16 Y HA -0.368 4.182 4.550 -0.000 0.000 0.282 16 Y C 2.191 178.067 175.900 -0.041 0.000 1.165 16 Y CA 2.048 60.096 58.100 -0.087 0.000 1.148 16 Y CB -0.226 38.189 38.460 -0.076 0.000 0.972 16 Y HN 0.204 nan 8.280 nan 0.000 0.504 17 D N 0.112 120.602 120.400 0.151 0.000 2.097 17 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 17 D C 1.993 178.278 176.300 -0.025 0.000 0.989 17 D CA 1.736 55.775 54.000 0.065 0.000 0.827 17 D CB -0.262 40.588 40.800 0.084 0.000 0.966 17 D HN 0.416 nan 8.370 nan 0.000 0.456 18 K N 0.279 120.667 120.400 -0.020 0.000 2.148 18 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 18 K C 2.117 178.685 176.600 -0.053 0.000 1.050 18 K CA 0.294 56.562 56.287 -0.031 0.000 0.942 18 K CB 0.194 32.679 32.500 -0.024 0.000 0.724 18 K HN 0.160 nan 8.250 nan 0.000 0.446 19 I N -0.454 120.066 120.570 -0.083 0.000 3.059 19 I HA -0.052 4.118 4.170 -0.000 0.000 0.270 19 I C 0.611 176.661 176.117 -0.112 0.000 1.238 19 I CA 0.932 62.180 61.300 -0.087 0.000 1.478 19 I CB 0.302 38.249 38.000 -0.088 0.000 1.097 19 I HN 0.432 nan 8.210 nan 0.000 0.455 20 G N 0.650 109.356 108.800 -0.158 0.000 2.159 20 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.170 20 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.170 20 G C 0.687 175.428 174.900 -0.265 0.000 1.007 20 G CA -0.192 44.811 45.100 -0.162 0.000 0.672 20 G HN 1.008 nan 8.290 nan 0.000 0.507 21 G N 0.262 108.755 108.800 -0.511 0.000 2.598 21 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.244 21 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.244 21 G C 0.833 175.403 174.900 -0.550 0.000 1.302 21 G CA 1.071 45.645 45.100 -0.876 0.000 0.903 21 G HN 1.891 nan 8.290 nan 0.000 0.575 22 H N 0.660 119.570 119.070 -0.267 0.000 2.428 22 H HA 0.106 4.662 4.556 -0.000 0.000 0.296 22 H C 2.130 177.460 175.328 0.004 0.000 1.062 22 H CA 1.878 57.930 56.048 0.007 0.000 1.350 22 H CB -0.415 29.450 29.762 0.172 0.000 1.403 22 H HN 0.760 nan 8.280 nan 0.000 0.533 23 E N 1.283 121.079 120.200 -0.674 0.000 2.051 23 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 23 E C 2.555 179.040 176.600 -0.191 0.000 0.991 23 E CA 1.074 57.215 56.400 -0.432 0.000 0.799 23 E CB -0.126 29.340 29.700 -0.389 0.000 0.748 23 E HN 0.574 nan 8.360 nan 0.000 0.449 24 A N 1.403 124.120 122.820 -0.171 0.000 1.933 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 24 A C 2.193 179.759 177.584 -0.029 0.000 1.175 24 A CA 1.052 53.033 52.037 -0.093 0.000 0.628 24 A CB -0.562 18.375 19.000 -0.105 0.000 0.814 24 A HN 0.136 nan 8.150 nan 0.000 0.444 25 I N -0.703 119.864 120.570 -0.005 0.000 2.286 25 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 25 I C 2.425 178.597 176.117 0.093 0.000 1.104 25 I CA 1.379 62.751 61.300 0.120 0.000 1.397 25 I CB -0.585 37.549 38.000 0.223 0.000 1.072 25 I HN 0.425 nan 8.210 nan 0.000 0.417 26 E N 0.555 120.795 120.200 0.067 0.000 2.097 26 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 26 E C 2.317 178.941 176.600 0.040 0.000 1.000 26 E CA 1.429 57.868 56.400 0.065 0.000 0.804 26 E CB -0.102 29.627 29.700 0.048 0.000 0.740 26 E HN 0.274 nan 8.360 nan 0.000 0.454 27 V N 0.592 120.511 119.914 0.009 0.000 2.307 27 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 27 V C 2.299 178.398 176.094 0.008 0.000 1.045 27 V CA 1.238 63.540 62.300 0.003 0.000 1.024 27 V CB -0.220 31.594 31.823 -0.015 0.000 0.651 27 V HN 0.139 nan 8.190 nan 0.000 0.449 28 V N -0.394 119.521 119.914 0.001 0.000 2.287 28 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 28 V C 2.417 178.491 176.094 -0.035 0.000 1.053 28 V CA 2.092 64.377 62.300 -0.025 0.000 1.027 28 V CB -0.401 31.401 31.823 -0.036 0.000 0.646 28 V HN 0.392 nan 8.190 nan 0.000 0.447 29 V N -0.071 119.826 119.914 -0.029 0.000 2.295 29 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 29 V C 2.575 178.771 176.094 0.171 0.000 1.049 29 V CA 2.310 64.634 62.300 0.040 0.000 1.024 29 V CB -0.641 31.245 31.823 0.106 0.000 0.648 29 V HN 0.663 nan 8.190 nan 0.000 0.447 30 E N 0.997 121.272 120.200 0.126 0.000 2.048 30 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 30 E C 1.846 178.488 176.600 0.069 0.000 1.021 30 E CA 2.303 58.767 56.400 0.107 0.000 0.825 30 E CB -0.645 29.087 29.700 0.054 0.000 0.756 30 E HN 0.624 nan 8.360 nan 0.000 0.454 31 D N -1.332 119.089 120.400 0.035 0.000 2.178 31 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 31 D C 1.767 178.054 176.300 -0.022 0.000 0.974 31 D CA 0.896 54.896 54.000 -0.000 0.000 0.841 31 D CB -0.423 40.376 40.800 -0.001 0.000 0.953 31 D HN 0.293 nan 8.370 nan 0.000 0.478 32 F N 0.147 119.983 119.950 -0.190 0.000 2.095 32 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 32 F C 1.642 177.208 175.800 -0.390 0.000 1.104 32 F CA 1.491 59.298 58.000 -0.322 0.000 1.232 32 F CB -0.760 37.960 39.000 -0.466 0.000 0.987 32 F HN -0.016 nan 8.300 nan 0.000 0.475 33 Y N -0.139 119.944 120.300 -0.363 0.000 2.314 33 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 33 Y C 2.537 178.198 175.900 -0.398 0.000 1.129 33 Y CA 1.300 59.090 58.100 -0.515 0.000 1.201 33 Y CB -1.085 37.174 38.460 -0.336 0.000 0.999 33 Y HN -0.076 nan 8.280 nan 0.000 0.541 34 V N 0.171 120.005 119.914 -0.133 0.000 2.324 34 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 34 V C 2.287 178.239 176.094 -0.236 0.000 1.060 34 V CA 2.165 64.379 62.300 -0.144 0.000 1.042 34 V CB -0.502 31.266 31.823 -0.092 0.000 0.650 34 V HN 0.348 nan 8.190 nan 0.000 0.450 35 R N -0.821 119.477 120.500 -0.337 0.000 2.073 35 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 35 R C 2.235 178.091 176.300 -0.741 0.000 1.120 35 R CA 1.167 56.962 56.100 -0.508 0.000 0.967 35 R CB -0.447 29.539 30.300 -0.523 0.000 0.862 35 R HN 0.387 nan 8.270 nan 0.000 0.436 36 V N 1.361 120.842 119.914 -0.721 0.000 2.379 36 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 36 V C 2.167 178.089 176.094 -0.287 0.000 1.044 36 V CA 1.504 63.468 62.300 -0.561 0.000 1.036 36 V CB -0.276 31.102 31.823 -0.741 0.000 0.664 36 V HN 0.299 nan 8.190 nan 0.000 0.453 37 L N 0.015 121.076 121.223 -0.270 0.000 2.275 37 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 37 L C 2.379 179.194 176.870 -0.092 0.000 1.119 37 L CA 1.164 55.919 54.840 -0.141 0.000 0.790 37 L CB -0.582 41.392 42.059 -0.143 0.000 0.919 37 L HN 0.369 nan 8.230 nan 0.000 0.443 38 A N -1.534 121.204 122.820 -0.136 0.000 2.208 38 A HA -0.063 4.256 4.320 -0.000 0.000 0.209 38 A C 0.666 178.219 177.584 -0.051 0.000 1.161 38 A CA 0.136 52.120 52.037 -0.089 0.000 0.782 38 A CB -0.222 18.715 19.000 -0.105 0.000 0.816 38 A HN 0.202 nan 8.150 nan 0.000 0.477 39 D N 0.212 120.585 120.400 -0.046 0.000 2.313 39 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 39 D C -0.251 176.103 176.300 0.090 0.000 1.142 39 D CA -0.327 53.706 54.000 0.054 0.000 0.847 39 D CB 0.801 41.697 40.800 0.161 0.000 1.082 39 D HN 0.048 nan 8.370 nan 0.000 0.480 40 D N 2.515 122.965 120.400 0.083 0.000 2.264 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 40 D C 1.372 177.737 176.300 0.109 0.000 0.966 40 D CA 0.883 54.929 54.000 0.078 0.000 0.864 40 D CB 0.324 41.160 40.800 0.060 0.000 0.933 40 D HN 0.608 nan 8.370 nan 0.000 0.499 41 Q N -0.587 119.305 119.800 0.152 0.000 2.432 41 Q HA 0.113 4.453 4.340 -0.000 0.000 0.205 41 Q C 1.753 177.912 176.000 0.266 0.000 0.945 41 Q CA 0.417 56.348 55.803 0.213 0.000 0.924 41 Q CB 0.624 29.506 28.738 0.240 0.000 1.016 41 Q HN 0.326 nan 8.270 nan 0.000 0.503 42 L N -0.935 120.436 121.223 0.247 0.000 2.685 42 L HA 0.060 4.400 4.340 -0.000 0.000 0.235 42 L C 2.277 179.381 176.870 0.390 0.000 1.070 42 L CA 0.397 55.446 54.840 0.348 0.000 0.888 42 L CB 0.084 42.327 42.059 0.307 0.000 1.203 42 L HN 0.105 nan 8.230 nan 0.000 0.499 43 S N 0.913 116.762 115.700 0.249 0.000 2.419 43 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 43 S C 2.035 176.755 174.600 0.200 0.000 1.016 43 S CA 0.913 59.265 58.200 0.254 0.000 0.974 43 S CB -0.242 63.029 63.200 0.117 0.000 0.786 43 S HN 0.300 nan 8.310 nan 0.000 0.492 44 A N 0.571 123.413 122.820 0.037 0.000 2.067 44 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 44 A C 1.687 179.150 177.584 -0.201 0.000 1.158 44 A CA 0.806 52.780 52.037 -0.104 0.000 0.661 44 A CB -0.995 17.880 19.000 -0.208 0.000 0.801 44 A HN 0.550 nan 8.150 nan 0.000 0.452 45 F N -1.579 118.275 119.950 -0.159 0.000 2.365 45 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 45 F C 1.039 176.535 175.800 -0.506 0.000 1.090 45 F CA 0.960 58.723 58.000 -0.396 0.000 1.408 45 F CB -0.240 38.370 39.000 -0.650 0.000 1.060 45 F HN 0.253 nan 8.300 nan 0.000 0.534 46 F N -0.785 119.244 119.950 0.131 0.000 2.654 46 F HA 0.190 4.717 4.527 -0.000 0.000 0.303 46 F C 0.914 176.723 175.800 0.015 0.000 1.099 46 F CA -0.711 57.329 58.000 0.066 0.000 1.270 46 F CB -0.658 38.369 39.000 0.045 0.000 1.024 46 F HN -0.308 nan 8.300 nan 0.000 0.548 47 S N -0.087 115.680 115.700 0.111 0.000 2.510 47 S HA 0.509 4.979 4.470 -0.000 0.000 0.279 47 S C 1.243 175.866 174.600 0.038 0.000 1.284 47 S CA 0.084 58.319 58.200 0.058 0.000 1.059 47 S CB 1.011 64.218 63.200 0.012 0.000 0.901 47 S HN 0.704 nan 8.310 nan 0.000 0.491 48 G N 2.420 111.241 108.800 0.036 0.000 2.213 48 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 48 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 48 G C 0.226 175.147 174.900 0.034 0.000 0.991 48 G CA -0.015 45.100 45.100 0.025 0.000 0.629 48 G HN 0.908 nan 8.290 nan 0.000 0.517 49 T N 1.560 116.153 114.554 0.066 0.000 2.919 49 T HA 0.376 4.726 4.350 -0.000 0.000 0.302 49 T C 0.453 175.170 174.700 0.028 0.000 1.031 49 T CA 0.203 62.346 62.100 0.073 0.000 1.127 49 T CB 1.053 70.024 68.868 0.172 0.000 0.952 49 T HN 0.380 nan 8.240 nan 0.000 0.540 50 N N 4.016 122.723 118.700 0.012 0.000 2.508 50 N HA 0.018 4.758 4.740 -0.000 0.000 0.253 50 N C 1.186 176.670 175.510 -0.044 0.000 1.145 50 N CA -0.296 52.747 53.050 -0.012 0.000 0.973 50 N CB 0.121 38.604 38.487 -0.007 0.000 1.305 50 N HN 0.424 nan 8.380 nan 0.000 0.506 51 M N 1.030 120.585 119.600 -0.075 0.000 2.108 51 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 51 M C 2.053 178.260 176.300 -0.154 0.000 1.066 51 M CA 1.031 56.232 55.300 -0.165 0.000 1.107 51 M CB -1.497 30.990 32.600 -0.188 0.000 1.356 51 M HN 0.563 nan 8.290 nan 0.000 0.406 52 S N 0.081 115.729 115.700 -0.088 0.000 2.365 52 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 52 S C 2.173 176.750 174.600 -0.038 0.000 1.039 52 S CA 1.696 59.862 58.200 -0.056 0.000 1.033 52 S CB -0.161 63.021 63.200 -0.029 0.000 0.887 52 S HN 0.477 nan 8.310 nan 0.000 0.447 53 R N -0.056 120.426 120.500 -0.030 0.000 2.066 53 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 53 R C 2.456 178.756 176.300 0.001 0.000 1.131 53 R CA 1.688 57.785 56.100 -0.006 0.000 0.955 53 R CB -0.603 29.695 30.300 -0.003 0.000 0.851 53 R HN 0.499 nan 8.270 nan 0.000 0.432 54 L N 1.655 122.858 121.223 -0.035 0.000 2.042 54 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 54 L C 1.850 178.706 176.870 -0.024 0.000 1.076 54 L CA 1.907 56.729 54.840 -0.031 0.000 0.749 54 L CB -0.309 41.686 42.059 -0.107 0.000 0.893 54 L HN 0.087 nan 8.230 nan 0.000 0.432 55 K N -0.535 119.798 120.400 -0.111 0.000 2.057 55 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 55 K C 2.033 178.702 176.600 0.116 0.000 1.049 55 K CA 1.181 57.470 56.287 0.003 0.000 0.931 55 K CB -0.712 31.763 32.500 -0.041 0.000 0.714 55 K HN 0.577 nan 8.250 nan 0.000 0.440 56 G N 2.082 110.933 108.800 0.084 0.000 2.418 56 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 56 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 56 G C 1.457 176.460 174.900 0.172 0.000 1.158 56 G CA 0.636 45.806 45.100 0.116 0.000 0.771 56 G HN 0.128 nan 8.290 nan 0.000 0.545 57 K N -0.016 120.493 120.400 0.182 0.000 2.103 57 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 57 K C 2.475 179.313 176.600 0.396 0.000 1.052 57 K CA 1.118 57.577 56.287 0.286 0.000 0.945 57 K CB -0.256 32.390 32.500 0.243 0.000 0.722 57 K HN 0.318 nan 8.250 nan 0.000 0.443 58 Q N 1.212 121.203 119.800 0.317 0.000 2.079 58 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 58 Q C 2.014 178.217 176.000 0.338 0.000 0.974 58 Q CA 1.181 57.184 55.803 0.333 0.000 0.840 58 Q CB -0.259 28.695 28.738 0.361 0.000 0.898 58 Q HN 0.009 nan 8.270 nan 0.000 0.430 59 V N 0.871 120.959 119.914 0.289 0.000 2.287 59 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 59 V C 2.066 178.353 176.094 0.323 0.000 1.053 59 V CA 2.348 64.821 62.300 0.287 0.000 1.027 59 V CB -0.574 31.387 31.823 0.231 0.000 0.646 59 V HN 0.460 nan 8.190 nan 0.000 0.447 60 E N -0.864 119.534 120.200 0.330 0.000 2.077 60 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 60 E C 2.026 178.839 176.600 0.356 0.000 0.989 60 E CA 1.632 58.239 56.400 0.344 0.000 0.800 60 E CB -0.226 29.706 29.700 0.387 0.000 0.746 60 E HN 0.644 nan 8.360 nan 0.000 0.452 61 F N 0.209 120.288 119.950 0.213 0.000 2.163 61 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 61 F C 1.954 177.779 175.800 0.041 0.000 1.094 61 F CA 0.976 58.911 58.000 -0.109 0.000 1.290 61 F CB -0.090 38.710 39.000 -0.334 0.000 1.017 61 F HN -0.061 nan 8.300 nan 0.000 0.483 62 F N 0.714 120.716 119.950 0.087 0.000 2.146 62 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 62 F C 2.379 178.166 175.800 -0.022 0.000 1.096 62 F CA 1.221 59.230 58.000 0.014 0.000 1.275 62 F CB -1.055 37.988 39.000 0.072 0.000 1.008 62 F HN 0.005 nan 8.300 nan 0.000 0.480 63 A N 0.031 122.945 122.820 0.157 0.000 1.902 63 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 63 A C 2.402 179.956 177.584 -0.050 0.000 1.181 63 A CA 1.896 54.038 52.037 0.175 0.000 0.623 63 A CB -1.477 17.710 19.000 0.312 0.000 0.818 63 A HN 0.420 nan 8.150 nan 0.000 0.443 64 A N -0.282 122.463 122.820 -0.124 0.000 1.897 64 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 64 A C 2.490 179.895 177.584 -0.298 0.000 1.181 64 A CA 1.813 53.729 52.037 -0.200 0.000 0.620 64 A CB -1.016 17.899 19.000 -0.142 0.000 0.821 64 A HN 1.072 nan 8.150 nan 0.000 0.443 65 A N -0.323 122.207 122.820 -0.483 0.000 1.978 65 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 65 A C 1.836 179.233 177.584 -0.311 0.000 1.170 65 A CA 1.339 53.090 52.037 -0.477 0.000 0.636 65 A CB -0.518 18.091 19.000 -0.652 0.000 0.810 65 A HN 0.461 nan 8.150 nan 0.000 0.448 66 L N -1.176 119.863 121.223 -0.306 0.000 2.627 66 L HA 0.209 4.549 4.340 -0.000 0.000 0.232 66 L C 1.487 178.289 176.870 -0.114 0.000 1.150 66 L CA 0.489 55.188 54.840 -0.234 0.000 0.917 66 L CB -0.351 41.529 42.059 -0.300 0.000 1.104 66 L HN 0.599 nan 8.230 nan 0.000 0.445 67 G N -0.169 108.545 108.800 -0.142 0.000 2.141 67 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.231 67 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.231 67 G C 0.548 175.322 174.900 -0.210 0.000 0.984 67 G CA -0.174 44.849 45.100 -0.129 0.000 0.660 67 G HN 0.506 nan 8.290 nan 0.000 0.525 68 G N 0.076 108.662 108.800 -0.357 0.000 2.651 68 G HA2 0.589 4.549 3.960 -0.000 0.000 0.260 68 G HA3 0.589 4.549 3.960 -0.000 0.000 0.260 68 G C -0.138 174.450 174.900 -0.521 0.000 1.216 68 G CA -0.034 44.544 45.100 -0.870 0.000 0.913 68 G HN 0.185 nan 8.290 nan 0.000 0.535 69 P HA 0.069 nan 4.420 nan 0.000 0.230 69 P C 0.244 177.441 177.300 -0.172 0.000 1.168 69 P CA 0.695 63.636 63.100 -0.264 0.000 0.793 69 P CB 0.628 32.199 31.700 -0.215 0.000 0.851 70 E N 1.072 121.174 120.200 -0.165 0.000 2.204 70 E HA 0.387 4.737 4.350 -0.000 0.000 0.276 70 E C -2.290 174.291 176.600 -0.031 0.000 0.974 70 E CA -2.354 54.001 56.400 -0.074 0.000 0.815 70 E CB 0.578 30.251 29.700 -0.045 0.000 1.119 70 E HN 0.114 nan 8.360 nan 0.000 0.393 71 P HA -0.063 nan 4.420 nan 0.000 0.269 71 P C -1.106 176.260 177.300 0.111 0.000 1.215 71 P CA -0.067 63.056 63.100 0.037 0.000 0.780 71 P CB 0.229 31.939 31.700 0.017 0.000 0.898 72 Y N 1.269 121.581 120.300 0.019 0.000 2.316 72 Y HA 0.298 4.848 4.550 -0.000 0.000 0.331 72 Y C 1.233 177.180 175.900 0.078 0.000 1.083 72 Y CA 0.071 58.217 58.100 0.077 0.000 1.206 72 Y CB 0.733 39.268 38.460 0.125 0.000 1.195 72 Y HN 0.447 nan 8.280 nan 0.000 0.497 73 T N 1.565 115.862 114.554 -0.428 0.000 3.085 73 T HA 0.415 4.765 4.350 -0.000 0.000 0.264 73 T C 0.729 175.092 174.700 -0.563 0.000 1.019 73 T CA 0.160 62.036 62.100 -0.374 0.000 0.910 73 T CB -0.442 68.338 68.868 -0.147 0.000 1.059 73 T HN 0.730 nan 8.240 nan 0.000 0.542 74 G N 1.161 109.204 108.800 -1.261 0.000 2.509 74 G HA2 0.652 4.611 3.960 -0.000 0.000 0.269 74 G HA3 0.652 4.611 3.960 -0.000 0.000 0.269 74 G C -0.077 174.581 174.900 -0.403 0.000 1.416 74 G CA -0.542 44.128 45.100 -0.717 0.000 1.052 74 G HN 0.628 nan 8.290 nan 0.000 0.542 75 A N -0.243 122.564 122.820 -0.023 0.000 2.302 75 A HA 0.723 5.043 4.320 -0.000 0.000 0.285 75 A C -2.206 175.530 177.584 0.254 0.000 1.105 75 A CA -1.066 51.015 52.037 0.074 0.000 0.816 75 A CB 0.399 19.413 19.000 0.022 0.000 1.067 75 A HN 0.440 nan 8.150 nan 0.000 0.489 76 P HA 0.110 nan 4.420 nan 0.000 0.272 76 P C 0.922 178.280 177.300 0.097 0.000 1.230 76 P CA -0.386 62.839 63.100 0.209 0.000 0.788 76 P CB 0.317 32.107 31.700 0.150 0.000 0.949 77 M N 1.085 120.737 119.600 0.086 0.000 2.159 77 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 77 M C 1.824 178.213 176.300 0.149 0.000 1.063 77 M CA 1.856 57.206 55.300 0.083 0.000 1.110 77 M CB -1.300 31.363 32.600 0.106 0.000 1.374 77 M HN 0.450 nan 8.290 nan 0.000 0.411 78 K N 0.245 120.712 120.400 0.112 0.000 2.025 78 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 78 K C 2.102 178.740 176.600 0.062 0.000 1.049 78 K CA 1.445 57.792 56.287 0.099 0.000 0.933 78 K CB -0.140 32.404 32.500 0.073 0.000 0.714 78 K HN 0.351 nan 8.250 nan 0.000 0.438 79 Q N 0.423 120.244 119.800 0.034 0.000 2.050 79 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 79 Q C 2.047 178.025 176.000 -0.035 0.000 0.980 79 Q CA 1.676 57.484 55.803 0.010 0.000 0.840 79 Q CB -0.039 28.707 28.738 0.012 0.000 0.898 79 Q HN 0.275 nan 8.270 nan 0.000 0.424 80 V N 0.259 120.104 119.914 -0.115 0.000 2.515 80 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 80 V C 1.085 177.002 176.094 -0.294 0.000 1.058 80 V CA 2.142 64.299 62.300 -0.237 0.000 1.064 80 V CB -0.335 31.276 31.823 -0.354 0.000 0.675 80 V HN 0.493 nan 8.190 nan 0.000 0.461 81 H N -1.238 117.836 119.070 0.006 0.000 2.539 81 H HA 0.211 4.767 4.556 -0.000 0.000 0.269 81 H C 1.249 176.578 175.328 0.001 0.000 0.980 81 H CA -0.141 55.901 56.048 -0.010 0.000 1.152 81 H CB 0.129 29.884 29.762 -0.012 0.000 1.407 81 H HN 0.472 nan 8.280 nan 0.000 0.564 82 Q N 0.633 120.481 119.800 0.080 0.000 2.286 82 Q HA 0.077 4.417 4.340 -0.000 0.000 0.290 82 Q C 0.902 176.935 176.000 0.055 0.000 1.049 82 Q CA 0.958 56.798 55.803 0.061 0.000 0.923 82 Q CB 0.231 28.991 28.738 0.037 0.000 1.183 82 Q HN 0.643 nan 8.270 nan 0.000 0.383 83 G N 3.607 112.442 108.800 0.058 0.000 2.143 83 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.249 83 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.249 83 G C 0.544 175.488 174.900 0.074 0.000 0.981 83 G CA 0.427 45.560 45.100 0.055 0.000 0.665 83 G HN 0.722 nan 8.290 nan 0.000 0.528 84 R N -0.233 120.326 120.500 0.097 0.000 2.365 84 R HA 0.395 4.735 4.340 -0.000 0.000 0.223 84 R C 1.946 178.374 176.300 0.214 0.000 0.899 84 R CA 0.545 56.735 56.100 0.151 0.000 1.059 84 R CB 0.381 30.757 30.300 0.127 0.000 1.086 84 R HN 1.196 nan 8.270 nan 0.000 0.522 85 G N 2.321 111.211 108.800 0.150 0.000 2.203 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 85 G C 0.229 175.257 174.900 0.215 0.000 1.012 85 G CA 0.046 45.247 45.100 0.169 0.000 0.749 85 G HN 0.265 nan 8.290 nan 0.000 0.512 86 I N 1.908 122.545 120.570 0.112 0.000 2.741 86 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 86 I C 1.519 177.748 176.117 0.187 0.000 1.192 86 I CA 0.986 62.336 61.300 0.083 0.000 1.426 86 I CB 0.254 38.163 38.000 -0.151 0.000 1.367 86 I HN 0.370 nan 8.210 nan 0.000 0.563 87 T N 3.140 117.881 114.554 0.312 0.000 2.936 87 T HA 0.343 4.693 4.350 -0.000 0.000 0.282 87 T C 1.077 175.818 174.700 0.068 0.000 1.003 87 T CA -0.986 61.164 62.100 0.083 0.000 1.005 87 T CB 1.579 70.410 68.868 -0.062 0.000 1.097 87 T HN 0.441 nan 8.240 nan 0.000 0.532 88 M N 0.100 119.719 119.600 0.032 0.000 2.279 88 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 88 M C 2.077 178.434 176.300 0.096 0.000 1.062 88 M CA 1.637 56.964 55.300 0.045 0.000 1.099 88 M CB -1.277 31.320 32.600 -0.004 0.000 1.394 88 M HN 0.924 nan 8.290 nan 0.000 0.426 89 H N -0.377 118.654 119.070 -0.065 0.000 2.389 89 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 89 H C 1.699 177.011 175.328 -0.027 0.000 1.081 89 H CA 2.173 58.172 56.048 -0.081 0.000 1.345 89 H CB -0.248 29.412 29.762 -0.169 0.000 1.393 89 H HN 0.496 nan 8.280 nan 0.000 0.520 90 H N -1.913 117.147 119.070 -0.017 0.000 2.389 90 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 90 H C 1.791 177.076 175.328 -0.072 0.000 1.081 90 H CA 1.051 57.044 56.048 -0.093 0.000 1.345 90 H CB -0.119 29.588 29.762 -0.091 0.000 1.393 90 H HN 0.327 nan 8.280 nan 0.000 0.520 91 F N 1.181 121.120 119.950 -0.018 0.000 2.146 91 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 91 F C 2.418 178.186 175.800 -0.053 0.000 1.096 91 F CA 1.110 59.084 58.000 -0.043 0.000 1.275 91 F CB -0.085 38.888 39.000 -0.046 0.000 1.008 91 F HN -0.015 nan 8.300 nan 0.000 0.480 92 S N 1.029 116.820 115.700 0.151 0.000 2.365 92 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 92 S C 2.094 176.624 174.600 -0.115 0.000 1.039 92 S CA 1.750 59.965 58.200 0.025 0.000 1.033 92 S CB -0.725 62.482 63.200 0.013 0.000 0.887 92 S HN 0.361 nan 8.310 nan 0.000 0.447 93 L N 0.931 122.034 121.223 -0.200 0.000 2.017 93 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 93 L C 2.426 179.134 176.870 -0.270 0.000 1.073 93 L CA 1.010 55.682 54.840 -0.280 0.000 0.745 93 L CB -0.872 41.047 42.059 -0.234 0.000 0.894 93 L HN 0.204 nan 8.230 nan 0.000 0.432 94 V N 0.221 120.051 119.914 -0.140 0.000 2.343 94 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 94 V C 2.778 178.853 176.094 -0.032 0.000 1.051 94 V CA 1.850 64.131 62.300 -0.032 0.000 1.036 94 V CB -0.870 30.884 31.823 -0.116 0.000 0.654 94 V HN 0.483 nan 8.190 nan 0.000 0.451 95 A N 0.430 123.130 122.820 -0.200 0.000 1.902 95 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 95 A C 2.420 179.962 177.584 -0.070 0.000 1.181 95 A CA 1.899 53.845 52.037 -0.152 0.000 0.623 95 A CB -1.203 17.730 19.000 -0.111 0.000 0.818 95 A HN 0.528 nan 8.150 nan 0.000 0.443 96 G N -1.220 107.518 108.800 -0.103 0.000 2.446 96 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 96 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 96 G C 1.488 176.357 174.900 -0.051 0.000 1.168 96 G CA 1.155 46.190 45.100 -0.108 0.000 0.771 96 G HN 0.630 nan 8.290 nan 0.000 0.551 97 H N -0.374 118.714 119.070 0.030 0.000 2.421 97 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 97 H C 2.468 177.890 175.328 0.157 0.000 1.087 97 H CA 1.082 57.166 56.048 0.061 0.000 1.330 97 H CB -0.410 29.339 29.762 -0.021 0.000 1.388 97 H HN 0.288 nan 8.280 nan 0.000 0.526 98 L N 0.841 122.206 121.223 0.237 0.000 2.027 98 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 98 L C 2.520 179.376 176.870 -0.024 0.000 1.074 98 L CA 1.830 56.639 54.840 -0.051 0.000 0.745 98 L CB -1.020 40.831 42.059 -0.346 0.000 0.898 98 L HN 0.175 nan 8.230 nan 0.000 0.433 99 A N -0.665 122.155 122.820 -0.000 0.000 1.908 99 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 99 A C 1.974 179.573 177.584 0.025 0.000 1.181 99 A CA 2.045 54.088 52.037 0.010 0.000 0.627 99 A CB -0.950 18.055 19.000 0.009 0.000 0.818 99 A HN 0.547 nan 8.150 nan 0.000 0.445 100 D N 0.005 120.434 120.400 0.049 0.000 2.123 100 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 100 D C 2.160 178.485 176.300 0.043 0.000 0.992 100 D CA 1.633 55.666 54.000 0.055 0.000 0.833 100 D CB -0.431 40.427 40.800 0.095 0.000 0.954 100 D HN 0.457 nan 8.370 nan 0.000 0.455 101 A N 0.140 122.990 122.820 0.051 0.000 1.929 101 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 101 A C 2.314 179.902 177.584 0.007 0.000 1.176 101 A CA 0.601 52.656 52.037 0.029 0.000 0.628 101 A CB -0.579 18.451 19.000 0.049 0.000 0.816 101 A HN 0.177 nan 8.150 nan 0.000 0.444 102 L N -0.818 120.407 121.223 0.002 0.000 2.109 102 L HA -0.119 4.220 4.340 -0.000 0.000 0.207 102 L C 2.706 179.583 176.870 0.012 0.000 1.086 102 L CA 1.639 56.485 54.840 0.010 0.000 0.760 102 L CB -0.674 41.400 42.059 0.025 0.000 0.910 102 L HN 0.298 nan 8.230 nan 0.000 0.437 103 T N -0.201 114.361 114.554 0.013 0.000 2.788 103 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 103 T C 1.974 176.679 174.700 0.008 0.000 1.044 103 T CA 1.232 63.338 62.100 0.011 0.000 1.139 103 T CB -0.173 68.704 68.868 0.014 0.000 0.867 103 T HN 0.432 nan 8.240 nan 0.000 0.454 104 A N 1.223 124.049 122.820 0.009 0.000 1.969 104 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 104 A C 2.404 179.988 177.584 0.001 0.000 1.169 104 A CA 1.465 53.505 52.037 0.005 0.000 0.635 104 A CB -0.694 18.310 19.000 0.006 0.000 0.810 104 A HN 0.489 nan 8.150 nan 0.000 0.445 105 A N -1.591 121.229 122.820 0.000 0.000 2.238 105 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 105 A C 1.635 179.215 177.584 -0.005 0.000 1.177 105 A CA 1.076 53.111 52.037 -0.004 0.000 0.804 105 A CB -0.977 18.021 19.000 -0.004 0.000 0.823 105 A HN 1.876 nan 8.150 nan 0.000 0.482 106 G N -0.984 107.814 108.800 -0.002 0.000 2.182 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 106 G C 0.036 174.933 174.900 -0.005 0.000 1.042 106 G CA 0.122 45.220 45.100 -0.004 0.000 0.775 106 G HN 0.727 nan 8.290 nan 0.000 0.501 107 V N 2.369 122.283 119.914 -0.001 0.000 2.488 107 V HA 0.382 4.502 4.120 -0.000 0.000 0.277 107 V C -0.887 175.207 176.094 0.000 0.000 1.046 107 V CA -1.220 61.079 62.300 -0.001 0.000 0.986 107 V CB 1.239 33.068 31.823 0.008 0.000 0.989 107 V HN 0.304 nan 8.190 nan 0.000 0.475 108 P HA 0.108 nan 4.420 nan 0.000 0.269 108 P C 0.856 178.156 177.300 0.000 0.000 1.209 108 P CA 0.093 63.192 63.100 -0.003 0.000 0.776 108 P CB 0.750 32.447 31.700 -0.006 0.000 0.876 109 S N 1.342 117.042 115.700 0.001 0.000 2.374 109 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 109 S C 1.642 176.244 174.600 0.002 0.000 1.037 109 S CA 1.633 59.836 58.200 0.003 0.000 1.024 109 S CB -0.447 62.755 63.200 0.003 0.000 0.861 109 S HN 0.677 nan 8.310 nan 0.000 0.456 110 E N 0.567 120.767 120.200 -0.000 0.000 2.150 110 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 110 E C 1.671 178.269 176.600 -0.004 0.000 0.985 110 E CA 1.296 57.695 56.400 -0.002 0.000 0.814 110 E CB -0.967 28.731 29.700 -0.003 0.000 0.752 110 E HN 0.393 nan 8.360 nan 0.000 0.466 111 T N 1.799 116.349 114.554 -0.006 0.000 2.896 111 T HA 0.101 4.451 4.350 -0.000 0.000 0.263 111 T C 2.091 176.788 174.700 -0.004 0.000 1.050 111 T CA 0.691 62.784 62.100 -0.011 0.000 1.140 111 T CB -0.120 68.739 68.868 -0.014 0.000 0.877 111 T HN 0.119 nan 8.240 nan 0.000 0.457 112 I N 1.327 121.901 120.570 0.006 0.000 2.226 112 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 112 I C 2.666 178.792 176.117 0.016 0.000 1.100 112 I CA 1.172 62.483 61.300 0.018 0.000 1.374 112 I CB -0.747 37.264 38.000 0.018 0.000 1.057 112 I HN 0.239 nan 8.210 nan 0.000 0.413 113 T N 0.084 114.644 114.554 0.010 0.000 2.746 113 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 113 T C 1.777 176.481 174.700 0.006 0.000 1.039 113 T CA 1.405 63.511 62.100 0.010 0.000 1.142 113 T CB -0.230 68.641 68.868 0.006 0.000 0.866 113 T HN 0.391 nan 8.240 nan 0.000 0.444 114 E N 0.317 120.515 120.200 -0.003 0.000 2.077 114 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 114 E C 2.176 178.763 176.600 -0.022 0.000 0.989 114 E CA 0.901 57.293 56.400 -0.015 0.000 0.800 114 E CB -0.228 29.457 29.700 -0.025 0.000 0.746 114 E HN 0.483 nan 8.360 nan 0.000 0.452 115 I N 0.952 121.508 120.570 -0.023 0.000 2.163 115 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 115 I C 2.255 178.390 176.117 0.030 0.000 1.085 115 I CA 1.104 62.387 61.300 -0.027 0.000 1.347 115 I CB -0.255 37.754 38.000 0.015 0.000 1.044 115 I HN 0.135 nan 8.210 nan 0.000 0.408 116 L N 0.432 121.683 121.223 0.046 0.000 2.275 116 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 116 L C 2.570 179.476 176.870 0.060 0.000 1.119 116 L CA 1.051 55.928 54.840 0.061 0.000 0.790 116 L CB -1.017 41.070 42.059 0.047 0.000 0.919 116 L HN 0.338 nan 8.230 nan 0.000 0.443 117 G N -0.391 108.430 108.800 0.034 0.000 2.422 117 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 117 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 117 G C 1.527 176.445 174.900 0.029 0.000 1.140 117 G CA 0.658 45.774 45.100 0.027 0.000 0.775 117 G HN 0.219 nan 8.290 nan 0.000 0.545 118 V N 0.987 120.913 119.914 0.019 0.000 2.788 118 V HA -0.000 4.120 4.120 -0.000 0.000 0.251 118 V C 2.578 178.723 176.094 0.084 0.000 1.068 118 V CA 0.602 62.912 62.300 0.017 0.000 1.090 118 V CB -0.097 31.699 31.823 -0.046 0.000 0.710 118 V HN 0.201 nan 8.190 nan 0.000 0.467 119 I N 0.897 121.541 120.570 0.123 0.000 2.333 119 I HA -0.043 4.126 4.170 -0.000 0.000 0.246 119 I C 2.684 178.967 176.117 0.276 0.000 1.106 119 I CA 1.388 62.812 61.300 0.207 0.000 1.411 119 I CB -1.643 36.458 38.000 0.169 0.000 1.082 119 I HN 0.237 nan 8.210 nan 0.000 0.420 120 A N 2.316 125.263 122.820 0.212 0.000 1.873 120 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 120 A C 0.192 177.817 177.584 0.069 0.000 1.193 120 A CA 2.126 54.278 52.037 0.192 0.000 0.629 120 A CB -2.350 16.715 19.000 0.108 0.000 0.826 120 A HN 0.338 nan 8.150 nan 0.000 0.447 121 P HA -0.171 nan 4.420 nan 0.000 0.218 121 P C 1.293 178.596 177.300 0.006 0.000 1.146 121 P CA 0.984 64.092 63.100 0.013 0.000 0.820 121 P CB -0.261 31.459 31.700 0.033 0.000 0.778 122 L N -1.109 120.168 121.223 0.091 0.000 2.465 122 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 122 L C 2.557 179.409 176.870 -0.030 0.000 1.145 122 L CA 0.735 55.652 54.840 0.127 0.000 0.834 122 L CB -0.847 41.385 42.059 0.289 0.000 0.944 122 L HN -0.044 nan 8.230 nan 0.000 0.451 123 A N -0.125 122.446 122.820 -0.414 0.000 2.024 123 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 123 A C 2.263 179.595 177.584 -0.420 0.000 1.164 123 A CA 1.590 53.020 52.037 -1.012 0.000 0.643 123 A CB -0.534 17.652 19.000 -1.357 0.000 0.806 123 A HN 0.241 nan 8.150 nan 0.000 0.451 124 V N 0.161 119.941 119.914 -0.223 0.000 2.591 124 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 124 V C 1.892 177.952 176.094 -0.058 0.000 1.053 124 V CA 2.188 64.414 62.300 -0.122 0.000 1.068 124 V CB -0.718 31.059 31.823 -0.077 0.000 0.689 124 V HN 0.560 nan 8.190 nan 0.000 0.462 125 D N -0.110 120.277 120.400 -0.022 0.000 2.137 125 D HA -0.099 4.540 4.640 -0.000 0.000 0.202 125 D C 2.011 178.348 176.300 0.061 0.000 0.970 125 D CA 0.912 54.935 54.000 0.039 0.000 0.837 125 D CB -0.084 40.765 40.800 0.081 0.000 0.981 125 D HN 0.264 nan 8.370 nan 0.000 0.475 126 V N 0.055 119.987 119.914 0.029 0.000 2.788 126 V HA -0.010 4.110 4.120 -0.000 0.000 0.251 126 V C 0.972 177.050 176.094 -0.026 0.000 1.068 126 V CA 1.008 63.299 62.300 -0.015 0.000 1.090 126 V CB -0.005 31.776 31.823 -0.070 0.000 0.710 126 V HN 0.149 nan 8.190 nan 0.000 0.467 127 T N -0.435 114.094 114.554 -0.041 0.000 2.875 127 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 127 T C 0.927 175.627 174.700 -0.001 0.000 0.995 127 T CA -0.038 62.045 62.100 -0.027 0.000 1.060 127 T CB 1.649 70.462 68.868 -0.091 0.000 0.967 127 T HN 0.244 nan 8.240 nan 0.000 0.476 128 S N 1.322 117.038 115.700 0.026 0.000 2.526 128 S HA 0.339 4.809 4.470 -0.000 0.000 0.220 128 S C 0.817 175.435 174.600 0.030 0.000 1.017 128 S CA -0.508 57.712 58.200 0.033 0.000 0.930 128 S CB 0.730 63.962 63.200 0.053 0.000 0.856 128 S HN 0.843 nan 8.310 nan 0.000 0.497 129 G N 0.436 109.255 108.800 0.032 0.000 2.617 129 G HA2 0.516 4.476 3.960 -0.000 0.000 0.306 129 G HA3 0.516 4.476 3.960 -0.000 0.000 0.306 129 G C -0.300 174.604 174.900 0.007 0.000 1.360 129 G CA -0.486 44.629 45.100 0.026 0.000 0.983 129 G HN 0.108 nan 8.290 nan 0.000 0.496 130 E N 0.581 120.779 120.200 -0.003 0.000 2.358 130 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 130 E C 1.450 178.044 176.600 -0.010 0.000 1.010 130 E CA 0.059 56.450 56.400 -0.014 0.000 0.856 130 E CB 0.319 30.009 29.700 -0.015 0.000 0.795 130 E HN 0.381 nan 8.360 nan 0.000 0.504 131 S N 0.646 116.342 115.700 -0.007 0.000 2.558 131 S HA -0.053 4.416 4.470 -0.000 0.000 0.293 131 S C 1.060 175.652 174.600 -0.013 0.000 1.292 131 S CA 0.548 58.739 58.200 -0.016 0.000 1.063 131 S CB 0.534 63.721 63.200 -0.021 0.000 0.831 131 S HN 0.338 nan 8.310 nan 0.000 0.499 132 T N 0.589 115.128 114.554 -0.024 0.000 3.084 132 T HA 0.243 4.593 4.350 -0.000 0.000 0.270 132 T C 0.463 175.093 174.700 -0.116 0.000 1.008 132 T CA 0.048 62.141 62.100 -0.011 0.000 0.900 132 T CB -0.327 68.544 68.868 0.006 0.000 1.084 132 T HN 0.661 nan 8.240 nan 0.000 0.538 133 T N 0.662 115.115 114.554 -0.168 0.000 2.907 133 T HA 0.800 5.150 4.350 -0.000 0.000 0.284 133 T C 0.305 174.718 174.700 -0.478 0.000 1.004 133 T CA -0.713 61.233 62.100 -0.257 0.000 1.063 133 T CB 1.554 70.334 68.868 -0.146 0.000 0.992 133 T HN 0.400 nan 8.240 nan 0.000 0.483 134 A N 2.605 125.114 122.820 -0.519 0.000 2.304 134 A HA 0.597 4.917 4.320 -0.000 0.000 0.271 134 A C -1.048 176.419 177.584 -0.195 0.000 1.091 134 A CA -1.666 50.059 52.037 -0.519 0.000 0.812 134 A CB -0.441 18.375 19.000 -0.307 0.000 1.056 134 A HN 0.719 nan 8.150 nan 0.000 0.489 135 P HA -0.024 nan 4.420 nan 0.000 0.223 135 P C 0.517 177.809 177.300 -0.014 0.000 1.144 135 P CA 0.619 63.710 63.100 -0.015 0.000 0.783 135 P CB -0.675 31.051 31.700 0.043 0.000 0.771 136 V N 0.000 119.903 119.914 -0.019 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 136 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556