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 2hgi_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.390 123.612 121.223 -0.002 0.000 2.415 2 L HA 0.178 4.518 4.340 0.000 0.000 0.269 2 L C 0.852 177.724 176.870 0.003 0.000 1.244 2 L CA -0.082 54.758 54.840 0.001 0.000 1.113 2 L CB 0.033 42.091 42.059 -0.000 0.000 1.352 2 L HN 0.798 nan 8.230 nan 0.000 0.433 3 T N -0.680 113.877 114.554 0.004 0.000 2.781 3 T HA -0.037 4.313 4.350 0.000 0.000 0.252 3 T C 0.125 174.830 174.700 0.008 0.000 1.039 3 T CA 0.625 62.728 62.100 0.005 0.000 1.147 3 T CB -0.144 68.727 68.868 0.006 0.000 0.865 3 T HN 0.640 nan 8.240 nan 0.000 0.423 4 D N 0.491 120.897 120.400 0.011 0.000 2.323 4 D HA 0.365 5.005 4.640 0.000 0.000 0.242 4 D C -2.604 173.708 176.300 0.021 0.000 1.347 4 D CA -1.802 52.209 54.000 0.017 0.000 0.988 4 D CB 1.714 42.525 40.800 0.019 0.000 1.314 4 D HN -0.089 nan 8.370 nan 0.000 0.564 5 P HA -0.259 nan 4.420 nan 0.000 0.218 5 P C 1.694 179.010 177.300 0.027 0.000 1.154 5 P CA 0.464 63.582 63.100 0.031 0.000 0.872 5 P CB 0.157 31.883 31.700 0.044 0.000 0.790 6 I N 0.306 120.902 120.570 0.043 0.000 2.421 6 I HA -0.393 3.777 4.170 0.000 0.000 0.218 6 I C 1.921 178.039 176.117 0.003 0.000 0.949 6 I CA 2.511 63.834 61.300 0.039 0.000 1.269 6 I CB -1.557 36.483 38.000 0.066 0.000 0.974 6 I HN -0.015 nan 8.210 nan 0.000 0.373 7 A N 0.287 123.109 122.820 0.003 0.000 1.881 7 A HA -0.369 3.951 4.320 0.000 0.000 0.219 7 A C 2.092 179.662 177.584 -0.023 0.000 1.215 7 A CA 2.765 54.794 52.037 -0.013 0.000 0.648 7 A CB -1.380 17.616 19.000 -0.005 0.000 0.832 7 A HN 0.752 nan 8.150 nan 0.000 0.455 8 D N -0.612 119.783 120.400 -0.010 0.000 2.268 8 D HA -0.285 4.355 4.640 0.000 0.000 0.189 8 D C 1.904 178.190 176.300 -0.023 0.000 1.010 8 D CA 2.397 56.392 54.000 -0.009 0.000 0.862 8 D CB -0.449 40.356 40.800 0.008 0.000 0.943 8 D HN 0.496 nan 8.370 nan 0.000 0.451 9 M N -0.513 119.070 119.600 -0.029 0.000 2.066 9 M HA -0.173 4.307 4.480 0.000 0.000 0.259 9 M C 2.476 178.726 176.300 -0.083 0.000 1.074 9 M CA 1.407 56.674 55.300 -0.056 0.000 1.114 9 M CB -0.290 32.271 32.600 -0.065 0.000 1.306 9 M HN 0.148 nan 8.290 nan 0.000 0.411 10 L N -0.027 121.143 121.223 -0.087 0.000 2.077 10 L HA -0.379 3.961 4.340 0.000 0.000 0.231 10 L C 2.490 179.285 176.870 -0.125 0.000 1.100 10 L CA 2.499 57.269 54.840 -0.117 0.000 0.819 10 L CB -2.209 39.788 42.059 -0.102 0.000 0.913 10 L HN 0.554 nan 8.230 nan 0.000 0.446 11 T N -0.982 113.516 114.554 -0.093 0.000 2.542 11 T HA -0.219 4.131 4.350 0.000 0.000 0.257 11 T C 1.748 176.400 174.700 -0.080 0.000 1.111 11 T CA 1.233 63.282 62.100 -0.084 0.000 1.203 11 T CB -0.833 68.001 68.868 -0.057 0.000 0.866 11 T HN 0.398 nan 8.240 nan 0.000 0.399 12 R N 1.750 122.216 120.500 -0.057 0.000 2.198 12 R HA -0.131 4.209 4.340 0.000 0.000 0.258 12 R C 2.344 178.602 176.300 -0.071 0.000 1.173 12 R CA 1.667 57.739 56.100 -0.047 0.000 0.991 12 R CB -1.411 28.877 30.300 -0.019 0.000 0.879 12 R HN 0.453 nan 8.270 nan 0.000 0.460 13 I N 1.596 122.110 120.570 -0.094 0.000 2.040 13 I HA -0.340 3.830 4.170 0.000 0.000 0.224 13 I C 2.934 178.975 176.117 -0.127 0.000 1.038 13 I CA 1.692 62.918 61.300 -0.123 0.000 1.330 13 I CB -0.553 37.356 38.000 -0.152 0.000 1.076 13 I HN 0.200 nan 8.210 nan 0.000 0.388 14 R N 2.038 122.445 120.500 -0.155 0.000 2.140 14 R HA -0.255 4.085 4.340 0.000 0.000 0.250 14 R C 1.599 177.826 176.300 -0.121 0.000 1.150 14 R CA 2.274 58.277 56.100 -0.161 0.000 0.966 14 R CB -1.745 28.438 30.300 -0.194 0.000 0.869 14 R HN 0.552 nan 8.270 nan 0.000 0.445 15 N N 0.951 119.588 118.700 -0.104 0.000 2.005 15 N HA -0.212 4.528 4.740 0.000 0.000 0.199 15 N C 1.931 177.385 175.510 -0.093 0.000 1.054 15 N CA 2.274 55.271 53.050 -0.088 0.000 0.864 15 N CB -0.400 38.047 38.487 -0.068 0.000 1.063 15 N HN 0.432 nan 8.380 nan 0.000 0.428 16 A N 1.068 123.842 122.820 -0.076 0.000 1.892 16 A HA -0.209 4.111 4.320 0.000 0.000 0.218 16 A C 2.399 179.937 177.584 -0.076 0.000 1.188 16 A CA 2.414 54.412 52.037 -0.065 0.000 0.631 16 A CB -1.343 17.632 19.000 -0.041 0.000 0.822 16 A HN 0.401 nan 8.150 nan 0.000 0.447 17 T N -0.195 114.324 114.554 -0.059 0.000 2.567 17 T HA -0.330 4.020 4.350 0.000 0.000 0.261 17 T C 1.964 176.617 174.700 -0.078 0.000 1.123 17 T CA 2.188 64.289 62.100 0.002 0.000 1.166 17 T CB -0.413 68.434 68.868 -0.035 0.000 0.860 17 T HN 0.516 nan 8.240 nan 0.000 0.436 18 R N 0.818 121.211 120.500 -0.178 0.000 2.227 18 R HA -0.159 4.181 4.340 0.000 0.000 0.246 18 R C 2.452 178.191 176.300 -0.936 0.000 1.119 18 R CA 1.893 57.780 56.100 -0.355 0.000 0.930 18 R CB -1.755 28.405 30.300 -0.233 0.000 0.912 18 R HN 0.586 nan 8.270 nan 0.000 0.435 19 V N -3.531 115.980 119.914 -0.671 0.000 3.573 19 V HA 0.060 4.180 4.120 0.000 0.000 0.270 19 V C -0.167 175.607 176.094 -0.534 0.000 1.221 19 V CA 0.125 62.035 62.300 -0.651 0.000 1.163 19 V CB -1.244 30.444 31.823 -0.224 0.000 0.847 19 V HN 0.504 nan 8.190 nan 0.000 0.468 20 Y N -0.949 119.366 120.300 0.024 0.000 4.134 20 Y HA -0.169 4.381 4.550 -0.000 0.000 0.234 20 Y C 0.857 176.821 175.900 0.107 0.000 1.200 20 Y CA 0.019 58.144 58.100 0.041 0.000 1.958 20 Y CB -2.701 35.659 38.460 -0.166 0.000 1.605 20 Y HN 0.356 nan 8.280 nan 0.000 0.690 21 K N 1.885 122.377 120.400 0.154 0.000 2.620 21 K HA -0.012 4.308 4.320 0.000 0.000 0.234 21 K C 1.165 177.861 176.600 0.161 0.000 1.194 21 K CA 0.615 56.972 56.287 0.118 0.000 1.186 21 K CB -0.346 32.185 32.500 0.051 0.000 1.270 21 K HN 0.642 nan 8.250 nan 0.000 0.235 22 E N 0.491 120.817 120.200 0.210 0.000 2.485 22 E HA -0.339 4.011 4.350 0.000 0.000 0.251 22 E C 1.010 177.759 176.600 0.249 0.000 1.042 22 E CA 2.402 58.940 56.400 0.230 0.000 1.158 22 E CB -0.391 29.415 29.700 0.177 0.000 1.065 22 E HN 0.514 nan 8.360 nan 0.000 0.502 23 S N -0.434 115.394 115.700 0.213 0.000 2.782 23 S HA 0.004 4.474 4.470 0.000 0.000 0.237 23 S C 0.740 175.365 174.600 0.042 0.000 1.491 23 S CA 0.555 58.877 58.200 0.202 0.000 1.304 23 S CB -0.070 63.213 63.200 0.137 0.000 0.598 23 S HN 0.526 nan 8.310 nan 0.000 0.401 24 T N 0.686 115.235 114.554 -0.008 0.000 0.543 24 T HA 0.075 4.425 4.350 0.000 0.000 0.774 24 T C -2.546 172.043 174.700 -0.185 0.000 0.992 24 T CA -0.122 61.933 62.100 -0.075 0.000 4.076 24 T CB -0.848 67.968 68.868 -0.086 0.000 2.303 24 T HN 0.750 nan 8.240 nan 0.000 0.398 25 D N 1.418 121.694 120.400 -0.208 0.000 2.661 25 D HA 0.785 5.425 4.640 0.000 0.000 0.228 25 D C -0.936 174.998 176.300 -0.611 0.000 1.210 25 D CA -0.375 53.289 54.000 -0.560 0.000 0.826 25 D CB 1.977 42.274 40.800 -0.838 0.000 1.542 25 D HN 0.486 nan 8.370 nan 0.000 0.447 26 V N 0.547 119.968 119.914 -0.820 0.000 3.130 26 V HA 0.557 4.677 4.120 0.000 0.000 0.310 26 V C -2.507 173.562 176.094 -0.041 0.000 1.158 26 V CA -2.637 59.530 62.300 -0.221 0.000 1.029 26 V CB 2.714 34.461 31.823 -0.127 0.000 1.057 26 V HN 0.408 nan 8.190 nan 0.000 0.436 27 P HA -0.030 nan 4.420 nan 0.000 0.248 27 P C -0.534 176.869 177.300 0.172 0.000 1.127 27 P CA 0.661 63.943 63.100 0.303 0.000 0.801 27 P CB -0.194 31.590 31.700 0.140 0.000 0.732 28 A N 3.472 126.426 122.820 0.224 0.000 2.511 28 A HA 0.459 4.779 4.320 0.000 0.000 0.242 28 A C 0.586 178.215 177.584 0.074 0.000 1.069 28 A CA 0.717 52.817 52.037 0.105 0.000 0.763 28 A CB -0.011 19.062 19.000 0.123 0.000 1.001 28 A HN 0.459 nan 8.150 nan 0.000 0.498 29 S N 0.943 116.671 115.700 0.046 0.000 2.675 29 S HA 0.299 4.769 4.470 0.000 0.000 0.297 29 S C 0.827 175.456 174.600 0.049 0.000 1.035 29 S CA -0.540 57.692 58.200 0.053 0.000 0.852 29 S CB 0.539 63.778 63.200 0.066 0.000 1.051 29 S HN 0.869 nan 8.310 nan 0.000 0.451 30 R N 1.290 121.828 120.500 0.064 0.000 2.326 30 R HA -0.146 4.194 4.340 0.000 0.000 0.216 30 R C 1.534 177.885 176.300 0.086 0.000 1.064 30 R CA 2.357 58.499 56.100 0.069 0.000 0.827 30 R CB -0.953 29.401 30.300 0.091 0.000 0.809 30 R HN 0.611 nan 8.270 nan 0.000 0.430 31 F N 1.937 121.862 119.950 -0.042 0.000 2.224 31 F HA -0.441 4.086 4.527 -0.000 0.000 0.299 31 F C 2.690 178.444 175.800 -0.077 0.000 1.212 31 F CA 2.486 60.454 58.000 -0.053 0.000 1.271 31 F CB -0.809 38.166 39.000 -0.042 0.000 0.912 31 F HN 0.192 nan 8.300 nan 0.000 0.562 32 K N 0.120 120.484 120.400 -0.061 0.000 2.052 32 K HA -0.336 3.984 4.320 0.000 0.000 0.215 32 K C 1.968 178.428 176.600 -0.233 0.000 1.053 32 K CA 1.989 58.169 56.287 -0.179 0.000 0.934 32 K CB -0.921 31.542 32.500 -0.061 0.000 0.717 32 K HN 0.436 nan 8.250 nan 0.000 0.450 33 E N 1.387 121.488 120.200 -0.166 0.000 2.072 33 E HA -0.288 4.062 4.350 0.000 0.000 0.218 33 E C 1.962 178.350 176.600 -0.354 0.000 1.051 33 E CA 2.062 58.324 56.400 -0.231 0.000 0.880 33 E CB -0.505 29.121 29.700 -0.124 0.000 0.783 33 E HN 0.547 nan 8.360 nan 0.000 0.473 34 E N -0.295 119.740 120.200 -0.275 0.000 2.171 34 E HA -0.196 4.154 4.350 0.000 0.000 0.197 34 E C 2.209 178.614 176.600 -0.326 0.000 0.997 34 E CA 0.695 56.927 56.400 -0.280 0.000 0.810 34 E CB -0.118 29.466 29.700 -0.194 0.000 0.738 34 E HN 0.228 nan 8.360 nan 0.000 0.467 35 I N 1.335 121.682 120.570 -0.371 0.000 2.113 35 I HA -0.281 3.889 4.170 0.000 0.000 0.238 35 I C 2.540 178.493 176.117 -0.272 0.000 1.070 35 I CA 1.112 62.213 61.300 -0.331 0.000 1.332 35 I CB -1.044 36.736 38.000 -0.366 0.000 1.044 35 I HN 0.214 nan 8.210 nan 0.000 0.402 36 L N -0.300 120.739 121.223 -0.305 0.000 2.129 36 L HA -0.191 4.149 4.340 0.000 0.000 0.212 36 L C 2.659 179.351 176.870 -0.296 0.000 1.087 36 L CA 1.529 56.205 54.840 -0.273 0.000 0.757 36 L CB -1.242 40.631 42.059 -0.310 0.000 0.896 36 L HN 0.155 nan 8.230 nan 0.000 0.434 37 R N 1.849 122.058 120.500 -0.485 0.000 2.127 37 R HA -0.210 4.130 4.340 0.000 0.000 0.228 37 R C 2.290 178.526 176.300 -0.107 0.000 1.125 37 R CA 2.776 58.645 56.100 -0.386 0.000 0.904 37 R CB -0.701 29.387 30.300 -0.354 0.000 0.831 37 R HN 0.466 nan 8.270 nan 0.000 0.431 38 I N 1.956 122.460 120.570 -0.111 0.000 2.227 38 I HA -0.336 3.834 4.170 0.000 0.000 0.250 38 I C 2.630 178.748 176.117 0.001 0.000 1.087 38 I CA 1.060 62.331 61.300 -0.049 0.000 1.352 38 I CB -1.515 36.441 38.000 -0.073 0.000 1.043 38 I HN 0.251 nan 8.210 nan 0.000 0.425 39 L N 1.174 122.391 121.223 -0.009 0.000 1.963 39 L HA -0.260 4.080 4.340 0.000 0.000 0.220 39 L C 2.836 179.787 176.870 0.134 0.000 1.076 39 L CA 2.760 57.642 54.840 0.071 0.000 0.772 39 L CB -1.394 40.659 42.059 -0.010 0.000 0.892 39 L HN 0.324 nan 8.230 nan 0.000 0.435 40 A N -1.065 121.818 122.820 0.105 0.000 1.877 40 A HA -0.228 4.092 4.320 0.000 0.000 0.216 40 A C 2.239 179.874 177.584 0.085 0.000 1.186 40 A CA 1.329 53.443 52.037 0.128 0.000 0.620 40 A CB -0.583 18.527 19.000 0.183 0.000 0.822 40 A HN 0.361 nan 8.150 nan 0.000 0.443 41 R N -0.221 120.322 120.500 0.071 0.000 2.228 41 R HA -0.181 4.159 4.340 0.000 0.000 0.264 41 R C 0.930 177.239 176.300 0.015 0.000 1.179 41 R CA 1.817 57.942 56.100 0.041 0.000 0.998 41 R CB -0.286 30.029 30.300 0.025 0.000 0.885 41 R HN 0.589 nan 8.270 nan 0.000 0.466 42 E N -1.319 118.885 120.200 0.007 0.000 2.498 42 E HA 0.187 4.537 4.350 0.000 0.000 0.203 42 E C 0.867 177.400 176.600 -0.112 0.000 1.013 42 E CA 0.601 56.970 56.400 -0.052 0.000 0.927 42 E CB 1.005 30.662 29.700 -0.071 0.000 1.012 42 E HN 0.456 nan 8.360 nan 0.000 0.482 43 G N 0.205 108.979 108.800 -0.044 0.000 2.301 43 G HA2 -0.133 3.827 3.960 0.000 0.000 0.194 43 G HA3 -0.133 3.827 3.960 0.000 0.000 0.194 43 G C 0.096 175.055 174.900 0.099 0.000 1.266 43 G CA -0.414 44.658 45.100 -0.046 0.000 1.210 43 G HN -0.029 nan 8.290 nan 0.000 0.524 44 F N -1.113 118.825 119.950 -0.020 0.000 2.542 44 F HA -0.244 4.283 4.527 0.000 0.000 0.731 44 F C 1.445 177.209 175.800 -0.059 0.000 0.485 44 F CA 2.082 60.055 58.000 -0.045 0.000 0.731 44 F CB -1.633 37.343 39.000 -0.040 0.000 1.600 44 F HN 1.309 nan 8.300 nan 0.000 0.273 45 I N 3.366 124.061 120.570 0.208 0.000 2.483 45 I HA 0.086 4.256 4.170 0.000 0.000 0.291 45 I C 1.142 177.327 176.117 0.113 0.000 1.112 45 I CA -0.103 61.250 61.300 0.089 0.000 1.350 45 I CB 0.697 38.734 38.000 0.063 0.000 1.419 45 I HN 0.445 nan 8.210 nan 0.000 0.523 46 K N 5.409 125.871 120.400 0.102 0.000 2.360 46 K HA 0.054 4.374 4.320 0.000 0.000 0.201 46 K C 0.675 177.401 176.600 0.211 0.000 1.046 46 K CA 0.870 57.234 56.287 0.128 0.000 0.940 46 K CB -0.072 32.497 32.500 0.114 0.000 0.748 46 K HN 0.954 nan 8.250 nan 0.000 0.465 47 G N -0.356 108.620 108.800 0.293 0.000 2.405 47 G HA2 0.260 4.220 3.960 0.000 0.000 0.303 47 G HA3 0.260 4.220 3.960 0.000 0.000 0.303 47 G C -1.996 173.020 174.900 0.192 0.000 1.644 47 G CA -0.922 44.392 45.100 0.356 0.000 0.899 47 G HN 0.109 nan 8.290 nan 0.000 0.667 48 Y N 0.365 120.697 120.300 0.053 0.000 2.634 48 Y HA 0.919 5.469 4.550 0.000 0.000 0.340 48 Y C -0.285 175.609 175.900 -0.009 0.000 1.058 48 Y CA -0.942 57.090 58.100 -0.113 0.000 1.081 48 Y CB 2.191 40.585 38.460 -0.109 0.000 1.295 48 Y HN 1.061 nan 8.280 nan 0.000 0.487 49 E N -0.034 120.222 120.200 0.094 0.000 2.299 49 E HA 0.429 4.779 4.350 0.000 0.000 0.260 49 E C -2.044 174.626 176.600 0.118 0.000 1.288 49 E CA -1.053 55.358 56.400 0.017 0.000 0.904 49 E CB 0.343 30.035 29.700 -0.014 0.000 1.562 49 E HN 0.496 nan 8.360 nan 0.000 0.462 50 R N 0.195 120.740 120.500 0.075 0.000 2.288 50 R HA 0.713 5.053 4.340 0.000 0.000 0.326 50 R C -0.909 175.424 176.300 0.055 0.000 0.959 50 R CA -0.577 55.562 56.100 0.064 0.000 0.834 50 R CB 1.680 32.024 30.300 0.073 0.000 1.157 50 R HN 0.404 nan 8.270 nan 0.000 0.470 51 V N 1.971 121.918 119.914 0.054 0.000 2.713 51 V HA 0.408 4.528 4.120 0.000 0.000 0.307 51 V C -0.296 175.865 176.094 0.111 0.000 1.052 51 V CA -0.746 61.600 62.300 0.075 0.000 0.967 51 V CB 2.082 33.947 31.823 0.069 0.000 1.019 51 V HN 0.595 nan 8.190 nan 0.000 0.459 52 D N 1.296 121.755 120.400 0.098 0.000 2.425 52 D HA 0.520 5.160 4.640 0.000 0.000 0.240 52 D C -0.798 175.553 176.300 0.084 0.000 1.080 52 D CA -0.058 53.996 54.000 0.091 0.000 0.836 52 D CB 1.790 42.626 40.800 0.060 0.000 1.125 52 D HN 0.306 nan 8.370 nan 0.000 0.525 53 V N 2.379 122.342 119.914 0.081 0.000 2.277 53 V HA 0.246 4.366 4.120 0.000 0.000 0.269 53 V C -0.076 176.016 176.094 -0.003 0.000 1.036 53 V CA -0.792 61.529 62.300 0.036 0.000 0.821 53 V CB 0.778 32.599 31.823 -0.004 0.000 1.052 53 V HN 0.610 nan 8.190 nan 0.000 0.462 54 D N 3.523 123.925 120.400 0.004 0.000 3.079 54 D HA -0.180 4.460 4.640 0.000 0.000 0.214 54 D C 1.390 177.688 176.300 -0.003 0.000 1.145 54 D CA 2.182 56.179 54.000 -0.005 0.000 0.958 54 D CB -1.290 39.498 40.800 -0.021 0.000 1.117 54 D HN 1.344 nan 8.370 nan 0.000 0.416 55 G N -1.267 107.537 108.800 0.007 0.000 2.195 55 G HA2 -0.322 3.638 3.960 0.000 0.000 0.224 55 G HA3 -0.322 3.638 3.960 0.000 0.000 0.224 55 G C 0.169 175.075 174.900 0.009 0.000 0.990 55 G CA 0.073 45.179 45.100 0.010 0.000 0.639 55 G HN 0.321 nan 8.290 nan 0.000 0.514 56 K N 1.986 122.384 120.400 -0.004 0.000 2.250 56 K HA 0.503 4.823 4.320 0.000 0.000 0.285 56 K C -2.484 174.132 176.600 0.026 0.000 1.097 56 K CA -1.950 54.323 56.287 -0.023 0.000 0.913 56 K CB 1.079 33.523 32.500 -0.093 0.000 1.179 56 K HN 0.073 nan 8.250 nan 0.000 0.462 57 P HA -0.103 nan 4.420 nan 0.000 0.258 57 P C -1.122 176.339 177.300 0.269 0.000 1.214 57 P CA 0.290 63.466 63.100 0.126 0.000 0.872 57 P CB 0.122 31.874 31.700 0.086 0.000 0.890 58 Y N 3.543 123.850 120.300 0.011 0.000 2.409 58 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 58 Y C 0.017 175.922 175.900 0.009 0.000 1.033 58 Y CA -1.473 56.630 58.100 0.006 0.000 1.094 58 Y CB 1.187 39.649 38.460 0.004 0.000 1.210 58 Y HN 0.159 nan 8.280 nan 0.000 0.456 59 L N 5.765 126.778 121.223 -0.349 0.000 2.309 59 L HA 0.598 4.938 4.340 0.000 0.000 0.282 59 L C -0.262 176.380 176.870 -0.380 0.000 1.036 59 L CA -0.609 54.086 54.840 -0.243 0.000 0.806 59 L CB 1.470 43.424 42.059 -0.174 0.000 1.220 59 L HN 0.636 nan 8.230 nan 0.000 0.429 60 R N 2.575 122.936 120.500 -0.231 0.000 2.867 60 R HA 0.902 5.242 4.340 0.000 0.000 0.268 60 R C -1.888 174.169 176.300 -0.404 0.000 1.014 60 R CA -0.500 55.412 56.100 -0.312 0.000 0.946 60 R CB 2.203 32.356 30.300 -0.245 0.000 1.208 60 R HN 0.388 nan 8.270 nan 0.000 0.477 61 V N 0.825 120.360 119.914 -0.632 0.000 3.253 61 V HA 0.511 4.631 4.120 0.000 0.000 0.300 61 V C -1.812 173.646 176.094 -1.060 0.000 1.398 61 V CA -0.856 60.878 62.300 -0.943 0.000 1.067 61 V CB 2.289 33.893 31.823 -0.365 0.000 1.102 61 V HN 0.775 nan 8.190 nan 0.000 0.455 62 Y N 1.622 121.922 120.300 0.001 0.000 2.477 62 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 62 Y C 0.457 176.344 175.900 -0.021 0.000 0.981 62 Y CA -1.435 56.668 58.100 0.005 0.000 1.033 62 Y CB 0.823 39.292 38.460 0.015 0.000 1.245 62 Y HN 0.451 nan 8.280 nan 0.000 0.455 63 L N 0.432 121.715 121.223 0.101 0.000 2.002 63 L HA 0.060 4.400 4.340 0.000 0.000 0.166 63 L C 0.047 176.762 176.870 -0.258 0.000 0.784 63 L CA 0.316 55.101 54.840 -0.091 0.000 1.088 63 L CB -0.852 41.224 42.059 0.029 0.000 1.079 63 L HN 0.929 nan 8.230 nan 0.000 0.486 64 K N -1.986 117.907 120.400 -0.844 0.000 2.721 64 K HA 0.309 4.629 4.320 0.000 0.000 0.285 64 K C -1.625 174.379 176.600 -0.994 0.000 1.124 64 K CA -0.274 55.641 56.287 -0.619 0.000 1.021 64 K CB 0.674 33.052 32.500 -0.204 0.000 1.387 64 K HN 0.647 nan 8.250 nan 0.000 0.418 65 Y N 0.797 121.148 120.300 0.085 0.000 2.394 65 Y HA 0.271 4.821 4.550 0.000 0.000 0.087 65 Y C 1.256 177.172 175.900 0.027 0.000 0.990 65 Y CA -0.012 58.126 58.100 0.063 0.000 1.793 65 Y CB -0.520 37.968 38.460 0.045 0.000 1.109 65 Y HN 0.734 nan 8.280 nan 0.000 0.185 66 G N 0.272 109.264 108.800 0.319 0.000 2.205 66 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 66 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 66 G C -2.366 172.566 174.900 0.054 0.000 0.980 66 G CA 0.041 45.220 45.100 0.132 0.000 0.632 66 G HN 0.428 nan 8.290 nan 0.000 0.533 67 P HA 0.386 nan 4.420 nan 0.000 0.219 67 P C 0.520 177.807 177.300 -0.022 0.000 1.847 67 P CA -0.687 62.421 63.100 0.014 0.000 1.110 67 P CB 0.618 32.333 31.700 0.026 0.000 1.839 68 R N 3.467 123.943 120.500 -0.041 0.000 2.971 68 R HA 0.173 4.513 4.340 0.000 0.000 0.278 68 R C 0.760 177.037 176.300 -0.039 0.000 1.022 68 R CA 0.950 57.012 56.100 -0.063 0.000 1.187 68 R CB 0.435 30.700 30.300 -0.060 0.000 1.126 68 R HN 0.548 nan 8.270 nan 0.000 0.510 69 R N -1.117 119.360 120.500 -0.038 0.000 4.260 69 R HA 0.156 4.496 4.340 0.000 0.000 0.253 69 R C -0.558 175.730 176.300 -0.020 0.000 0.912 69 R CA -0.917 55.169 56.100 -0.023 0.000 0.692 69 R CB -0.018 30.272 30.300 -0.017 0.000 1.939 69 R HN 0.505 nan 8.270 nan 0.000 0.387 70 Q N -0.807 118.986 119.800 -0.013 0.000 0.921 70 Q HA -0.248 4.092 4.340 0.000 0.000 0.436 70 Q C 0.552 176.547 176.000 -0.009 0.000 1.045 70 Q CA 2.033 57.831 55.803 -0.009 0.000 0.395 70 Q CB -1.025 27.709 28.738 -0.008 0.000 5.359 70 Q HN 0.941 nan 8.270 nan 0.000 0.457 71 G N -0.421 108.375 108.800 -0.006 0.000 2.561 71 G HA2 0.175 4.135 3.960 0.000 0.000 0.197 71 G HA3 0.175 4.135 3.960 0.000 0.000 0.197 71 G C -2.027 172.870 174.900 -0.005 0.000 1.250 71 G CA 0.404 45.501 45.100 -0.005 0.000 0.703 71 G HN 0.512 nan 8.290 nan 0.000 0.625 72 P HA 0.273 nan 4.420 nan 0.000 0.231 72 P C -1.084 176.216 177.300 -0.000 0.000 1.811 72 P CA 0.433 63.533 63.100 0.000 0.000 1.051 72 P CB 0.320 32.022 31.700 0.003 0.000 1.951 73 D N 2.616 123.013 120.400 -0.005 0.000 6.964 73 D HA -0.073 4.567 4.640 0.000 0.000 0.238 73 D C -2.436 173.852 176.300 -0.019 0.000 1.979 73 D CA -0.408 53.587 54.000 -0.008 0.000 1.826 73 D CB -0.513 40.288 40.800 0.001 0.000 0.681 73 D HN 0.132 nan 8.370 nan 0.000 0.388 74 P HA 0.039 nan 4.420 nan 0.000 0.210 74 P C -0.092 177.155 177.300 -0.088 0.000 1.173 74 P CA 0.180 63.248 63.100 -0.054 0.000 0.898 74 P CB 0.014 31.679 31.700 -0.059 0.000 0.758 75 R N 0.649 121.066 120.500 -0.139 0.000 4.076 75 R HA -0.143 4.197 4.340 0.000 0.000 0.094 75 R C -1.840 174.321 176.300 -0.232 0.000 0.407 75 R CA -0.357 55.586 56.100 -0.262 0.000 0.736 75 R CB -1.656 28.509 30.300 -0.225 0.000 1.174 75 R HN 0.318 nan 8.270 nan 0.000 0.196 76 P HA -0.215 nan 4.420 nan 0.000 0.276 76 P C 1.018 178.294 177.300 -0.040 0.000 1.300 76 P CA -0.014 62.992 63.100 -0.156 0.000 0.909 76 P CB 0.445 32.032 31.700 -0.188 0.000 1.036 77 E N -0.199 120.049 120.200 0.080 0.000 1.957 77 E HA -0.159 4.191 4.350 0.000 0.000 0.214 77 E C 0.130 176.884 176.600 0.256 0.000 0.922 77 E CA 1.407 57.890 56.400 0.138 0.000 0.977 77 E CB -0.262 29.520 29.700 0.135 0.000 0.841 77 E HN 0.318 nan 8.360 nan 0.000 0.583 78 Q N -1.347 118.681 119.800 0.380 0.000 2.793 78 Q HA -0.003 4.337 4.340 0.000 0.000 0.215 78 Q C 0.074 176.255 176.000 0.301 0.000 0.727 78 Q CA 0.291 56.390 55.803 0.493 0.000 0.916 78 Q CB -1.136 27.857 28.738 0.425 0.000 0.724 78 Q HN 0.145 nan 8.270 nan 0.000 0.473 79 V N 1.018 121.050 119.914 0.197 0.000 2.217 79 V HA -0.229 3.891 4.120 0.000 0.000 0.248 79 V C 1.176 177.479 176.094 0.348 0.000 1.050 79 V CA 2.129 64.567 62.300 0.229 0.000 1.007 79 V CB -0.428 31.482 31.823 0.143 0.000 0.639 79 V HN 0.680 nan 8.190 nan 0.000 0.452 80 I N 0.561 121.173 120.570 0.071 0.000 3.022 80 I HA -0.093 4.077 4.170 0.000 0.000 0.290 80 I C 1.044 177.079 176.117 -0.136 0.000 1.212 80 I CA 0.966 62.037 61.300 -0.382 0.000 1.377 80 I CB -0.507 37.286 38.000 -0.346 0.000 1.417 80 I HN 0.320 nan 8.210 nan 0.000 0.540 81 H N 4.556 123.476 119.070 -0.250 0.000 2.393 81 H HA 0.217 4.773 4.556 -0.000 0.000 0.301 81 H C -0.082 175.014 175.328 -0.387 0.000 1.019 81 H CA 0.737 56.644 56.048 -0.235 0.000 1.311 81 H CB 0.460 30.109 29.762 -0.188 0.000 1.475 81 H HN 0.674 nan 8.280 nan 0.000 0.572 82 H N -0.102 118.439 119.070 -0.883 0.000 2.877 82 H HA 0.398 4.954 4.556 0.000 0.000 0.347 82 H C -1.618 173.405 175.328 -0.509 0.000 1.042 82 H CA -0.782 54.759 56.048 -0.845 0.000 1.276 82 H CB 0.727 29.755 29.762 -1.222 0.000 1.681 82 H HN 0.295 nan 8.280 nan 0.000 0.521 83 I N 5.622 125.608 120.570 -0.975 0.000 2.466 83 I HA 0.561 4.731 4.170 0.000 0.000 0.289 83 I C -1.558 174.124 176.117 -0.724 0.000 1.026 83 I CA -0.763 60.131 61.300 -0.677 0.000 1.078 83 I CB 0.850 38.592 38.000 -0.430 0.000 1.249 83 I HN 0.622 nan 8.210 nan 0.000 0.429 84 R N 6.293 126.506 120.500 -0.479 0.000 2.604 84 R HA 0.462 4.802 4.340 0.000 0.000 0.281 84 R C -1.412 174.840 176.300 -0.079 0.000 1.020 84 R CA -0.772 55.202 56.100 -0.211 0.000 0.899 84 R CB 2.143 32.453 30.300 0.016 0.000 1.205 84 R HN 0.774 nan 8.270 nan 0.000 0.450 85 R N 2.562 123.036 120.500 -0.042 0.000 2.560 85 R HA 0.326 4.666 4.340 0.000 0.000 0.270 85 R C 0.392 176.702 176.300 0.018 0.000 1.074 85 R CA 0.099 56.189 56.100 -0.016 0.000 1.140 85 R CB 0.401 30.691 30.300 -0.016 0.000 1.073 85 R HN 0.627 nan 8.270 nan 0.000 0.527 86 I N -0.275 120.308 120.570 0.022 0.000 5.140 86 I HA 0.147 4.317 4.170 0.000 0.000 0.235 86 I C 0.467 176.611 176.117 0.045 0.000 0.959 86 I CA 0.466 61.789 61.300 0.038 0.000 1.873 86 I CB -0.658 37.364 38.000 0.037 0.000 1.501 86 I HN 0.633 nan 8.210 nan 0.000 0.467 87 S N 3.257 118.986 115.700 0.049 0.000 3.605 87 S HA -0.083 4.387 4.470 0.000 0.000 0.200 87 S C 0.480 175.118 174.600 0.063 0.000 0.975 87 S CA -0.006 58.237 58.200 0.072 0.000 1.214 87 S CB -1.316 61.924 63.200 0.068 0.000 1.557 87 S HN 0.173 nan 8.310 nan 0.000 0.516 88 K N 2.894 123.325 120.400 0.052 0.000 2.382 88 K HA 0.169 4.489 4.320 0.000 0.000 0.275 88 K C -1.744 174.882 176.600 0.044 0.000 1.009 88 K CA -1.990 54.320 56.287 0.040 0.000 0.970 88 K CB 0.553 33.072 32.500 0.031 0.000 0.934 88 K HN 0.234 nan 8.250 nan 0.000 0.479 89 P HA -0.080 nan 4.420 nan 0.000 0.310 89 P C 0.058 177.373 177.300 0.025 0.000 1.512 89 P CA 0.604 63.723 63.100 0.032 0.000 0.753 89 P CB -0.042 31.671 31.700 0.023 0.000 1.608 90 G N -0.545 108.272 108.800 0.028 0.000 2.775 90 G HA2 0.091 4.051 3.960 0.000 0.000 0.198 90 G HA3 0.091 4.051 3.960 0.000 0.000 0.198 90 G C 0.622 175.536 174.900 0.025 0.000 1.121 90 G CA -0.066 45.047 45.100 0.021 0.000 0.686 90 G HN 0.125 nan 8.290 nan 0.000 0.782 91 R N 0.973 121.496 120.500 0.038 0.000 2.713 91 R HA 0.335 4.675 4.340 0.000 0.000 0.282 91 R C -0.953 175.397 176.300 0.082 0.000 1.472 91 R CA -0.626 55.502 56.100 0.046 0.000 1.060 91 R CB 1.474 31.797 30.300 0.038 0.000 1.237 91 R HN 0.041 nan 8.270 nan 0.000 0.484 92 R N 0.511 121.083 120.500 0.121 0.000 2.594 92 R HA 0.247 4.587 4.340 0.000 0.000 0.272 92 R C -0.052 176.413 176.300 0.276 0.000 1.074 92 R CA -0.074 56.170 56.100 0.240 0.000 1.105 92 R CB 0.682 31.269 30.300 0.477 0.000 1.008 92 R HN 0.165 nan 8.270 nan 0.000 0.472 93 V N 4.499 124.575 119.914 0.271 0.000 2.325 93 V HA 0.267 4.387 4.120 0.000 0.000 0.280 93 V C -1.052 175.207 176.094 0.276 0.000 1.016 93 V CA -0.825 61.622 62.300 0.244 0.000 0.818 93 V CB 0.311 32.207 31.823 0.122 0.000 1.019 93 V HN 0.530 nan 8.190 nan 0.000 0.434 94 Y N 3.950 124.261 120.300 0.018 0.000 2.304 94 Y HA 0.681 5.231 4.550 0.000 0.000 0.328 94 Y C 0.355 176.266 175.900 0.018 0.000 1.123 94 Y CA -0.977 57.134 58.100 0.019 0.000 1.218 94 Y CB 1.777 40.245 38.460 0.014 0.000 1.207 94 Y HN 0.535 nan 8.280 nan 0.000 0.495 95 V N 0.129 120.114 119.914 0.118 0.000 3.048 95 V HA 1.060 5.180 4.120 0.000 0.000 0.303 95 V C -0.462 175.663 176.094 0.052 0.000 1.214 95 V CA -0.359 61.989 62.300 0.079 0.000 0.984 95 V CB 1.692 33.549 31.823 0.056 0.000 1.054 95 V HN 0.856 nan 8.190 nan 0.000 0.430 96 G N 0.704 109.532 108.800 0.046 0.000 3.302 96 G HA2 0.700 4.660 3.960 0.000 0.000 0.170 96 G HA3 0.700 4.660 3.960 0.000 0.000 0.170 96 G C 0.462 175.377 174.900 0.026 0.000 1.119 96 G CA 0.018 45.138 45.100 0.034 0.000 0.826 96 G HN 2.026 nan 8.290 nan 0.000 0.646 97 V N 0.250 120.178 119.914 0.022 0.000 0.691 97 V HA -0.251 3.869 4.120 0.000 0.000 0.092 97 V C 1.079 177.182 176.094 0.015 0.000 0.770 97 V CA 3.298 65.608 62.300 0.018 0.000 3.097 97 V CB -0.299 31.535 31.823 0.018 0.000 0.182 97 V HN 1.235 nan 8.190 nan 0.000 0.067 98 K N 1.144 121.553 120.400 0.014 0.000 3.129 98 K HA 0.287 4.607 4.320 0.000 0.000 0.241 98 K C 0.421 177.028 176.600 0.013 0.000 1.239 98 K CA 0.768 57.062 56.287 0.011 0.000 1.239 98 K CB 0.153 32.658 32.500 0.009 0.000 1.347 98 K HN 0.858 nan 8.250 nan 0.000 0.435 99 E N 1.162 121.372 120.200 0.017 0.000 2.335 99 E HA 0.110 4.460 4.350 0.000 0.000 0.191 99 E C -0.487 176.124 176.600 0.019 0.000 1.077 99 E CA -0.360 56.052 56.400 0.019 0.000 1.010 99 E CB -0.184 29.531 29.700 0.026 0.000 1.141 99 E HN 0.346 nan 8.360 nan 0.000 0.452 100 I N 2.834 123.413 120.570 0.015 0.000 2.587 100 I HA -0.041 4.129 4.170 0.000 0.000 0.284 100 I C -0.783 175.343 176.117 0.015 0.000 1.134 100 I CA -1.315 59.994 61.300 0.015 0.000 1.410 100 I CB 0.094 38.101 38.000 0.012 0.000 1.392 100 I HN -0.010 nan 8.210 nan 0.000 0.545 101 P HA -0.197 nan 4.420 nan 0.000 0.215 101 P C 0.645 177.948 177.300 0.007 0.000 1.157 101 P CA 1.674 64.785 63.100 0.018 0.000 0.868 101 P CB 0.332 32.050 31.700 0.031 0.000 0.788 102 R N -3.956 116.550 120.500 0.009 0.000 2.148 102 R HA -0.073 4.267 4.340 0.000 0.000 0.372 102 R C -0.093 176.202 176.300 -0.008 0.000 0.246 102 R CA 0.517 56.616 56.100 -0.003 0.000 1.421 102 R CB -2.010 28.280 30.300 -0.016 0.000 1.823 102 R HN 0.164 nan 8.270 nan 0.000 0.207 103 V N 0.618 120.528 119.914 -0.007 0.000 3.858 103 V HA -0.277 3.843 4.120 0.000 0.000 0.532 103 V C 0.610 176.643 176.094 -0.102 0.000 0.683 103 V CA 1.357 63.643 62.300 -0.023 0.000 2.076 103 V CB -0.684 31.192 31.823 0.087 0.000 2.467 103 V HN 0.589 nan 8.190 nan 0.000 0.517 104 R N 1.667 122.010 120.500 -0.261 0.000 2.965 104 R HA -0.235 4.105 4.340 0.000 0.000 0.245 104 R C 1.119 177.322 176.300 -0.161 0.000 0.861 104 R CA 0.862 56.772 56.100 -0.317 0.000 0.614 104 R CB -0.680 29.369 30.300 -0.418 0.000 1.229 104 R HN 1.060 nan 8.270 nan 0.000 0.503 105 R N -0.380 120.044 120.500 -0.126 0.000 3.255 105 R HA -0.323 4.017 4.340 0.000 0.000 0.229 105 R C 1.144 177.410 176.300 -0.056 0.000 0.920 105 R CA 2.035 58.089 56.100 -0.077 0.000 0.624 105 R CB -1.382 28.875 30.300 -0.072 0.000 1.072 105 R HN 0.964 nan 8.270 nan 0.000 0.491 106 G N -2.203 106.567 108.800 -0.051 0.000 3.753 106 G HA2 -0.283 3.677 3.960 0.000 0.000 0.196 106 G HA3 -0.283 3.677 3.960 0.000 0.000 0.196 106 G C 0.727 175.619 174.900 -0.013 0.000 1.538 106 G CA -0.052 45.031 45.100 -0.028 0.000 1.040 106 G HN 0.367 nan 8.290 nan 0.000 0.427 107 L N 1.415 122.630 121.223 -0.013 0.000 2.201 107 L HA 0.478 4.818 4.340 0.000 0.000 0.212 107 L C 1.829 178.744 176.870 0.076 0.000 1.105 107 L CA 1.117 55.971 54.840 0.022 0.000 0.775 107 L CB -1.309 40.769 42.059 0.032 0.000 0.913 107 L HN 0.515 nan 8.230 nan 0.000 0.440 108 G N 1.162 110.008 108.800 0.077 0.000 2.716 108 G HA2 0.369 4.329 3.960 0.000 0.000 0.251 108 G HA3 0.369 4.329 3.960 0.000 0.000 0.251 108 G C -0.451 174.560 174.900 0.184 0.000 1.224 108 G CA -0.041 45.180 45.100 0.202 0.000 0.891 108 G HN 0.385 nan 8.290 nan 0.000 0.561 109 I N -1.717 119.020 120.570 0.278 0.000 2.545 109 I HA 0.785 4.955 4.170 0.000 0.000 0.292 109 I C -0.486 175.743 176.117 0.188 0.000 1.040 109 I CA -1.200 60.227 61.300 0.210 0.000 1.068 109 I CB 2.195 40.365 38.000 0.282 0.000 1.251 109 I HN 0.683 nan 8.210 nan 0.000 0.424 110 A N 7.279 130.168 122.820 0.115 0.000 2.381 110 A HA 0.834 5.154 4.320 0.000 0.000 0.299 110 A C -1.313 176.299 177.584 0.047 0.000 1.049 110 A CA -0.433 51.655 52.037 0.084 0.000 0.715 110 A CB 1.187 20.230 19.000 0.071 0.000 1.222 110 A HN 0.623 nan 8.150 nan 0.000 0.428 111 I N 2.167 122.753 120.570 0.026 0.000 2.608 111 I HA 0.785 4.955 4.170 0.000 0.000 0.295 111 I C -0.316 175.789 176.117 -0.021 0.000 1.049 111 I CA -0.664 60.632 61.300 -0.006 0.000 1.063 111 I CB 1.913 39.896 38.000 -0.029 0.000 1.248 111 I HN 0.797 nan 8.210 nan 0.000 0.424 112 L N 1.332 122.537 121.223 -0.030 0.000 2.540 112 L HA 0.766 5.106 4.340 0.000 0.000 0.256 112 L C -1.011 175.845 176.870 -0.023 0.000 1.001 112 L CA -0.526 54.295 54.840 -0.030 0.000 0.843 112 L CB 2.367 44.408 42.059 -0.030 0.000 1.436 112 L HN 0.561 nan 8.230 nan 0.000 0.410 113 S N 1.375 117.084 115.700 0.016 0.000 2.404 113 S HA 0.565 5.035 4.470 0.000 0.000 0.309 113 S C 0.014 174.625 174.600 0.018 0.000 1.076 113 S CA 0.210 58.465 58.200 0.090 0.000 1.095 113 S CB -0.088 63.326 63.200 0.357 0.000 0.972 113 S HN 0.925 nan 8.310 nan 0.000 0.484 114 T N 1.368 115.931 114.554 0.015 0.000 2.889 114 T HA 0.407 4.757 4.350 0.000 0.000 0.278 114 T C 1.137 175.848 174.700 0.018 0.000 0.995 114 T CA -0.487 61.613 62.100 -0.001 0.000 0.966 114 T CB 0.810 69.679 68.868 0.002 0.000 1.237 114 T HN 0.355 nan 8.240 nan 0.000 0.591 115 S N -0.162 115.548 115.700 0.017 0.000 2.641 115 S HA 0.001 4.471 4.470 0.000 0.000 0.239 115 S C 0.749 175.363 174.600 0.023 0.000 0.972 115 S CA 0.308 58.521 58.200 0.022 0.000 0.954 115 S CB -0.710 62.503 63.200 0.022 0.000 0.767 115 S HN 0.546 nan 8.310 nan 0.000 0.539 116 K N 0.513 120.927 120.400 0.023 0.000 2.413 116 K HA 0.404 4.724 4.320 0.000 0.000 0.204 116 K C 1.102 177.716 176.600 0.023 0.000 1.041 116 K CA 0.480 56.779 56.287 0.020 0.000 1.082 116 K CB 0.118 32.625 32.500 0.013 0.000 0.871 116 K HN 0.350 nan 8.250 nan 0.000 0.535 117 G N 0.465 109.289 108.800 0.040 0.000 2.464 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 117 G C -1.056 173.852 174.900 0.013 0.000 1.186 117 G CA -0.454 44.674 45.100 0.048 0.000 1.010 117 G HN -0.073 nan 8.290 nan 0.000 0.585 118 V N 2.429 122.314 119.914 -0.049 0.000 2.408 118 V HA 0.562 4.682 4.120 0.000 0.000 0.267 118 V C 0.208 176.270 176.094 -0.055 0.000 1.047 118 V CA -0.341 61.900 62.300 -0.099 0.000 0.937 118 V CB 0.720 32.444 31.823 -0.165 0.000 0.999 118 V HN 0.649 nan 8.190 nan 0.000 0.472 119 L N 4.627 125.827 121.223 -0.039 0.000 2.323 119 L HA 0.804 5.144 4.340 0.000 0.000 0.265 119 L C 0.099 176.958 176.870 -0.018 0.000 1.012 119 L CA -0.372 54.455 54.840 -0.021 0.000 0.820 119 L CB 1.883 43.937 42.059 -0.009 0.000 1.334 119 L HN 0.734 nan 8.230 nan 0.000 0.427 120 T N -3.197 111.352 114.554 -0.008 0.000 2.906 120 T HA 0.517 4.867 4.350 0.000 0.000 0.295 120 T C 0.066 174.771 174.700 0.008 0.000 1.061 120 T CA -0.478 61.624 62.100 0.003 0.000 1.000 120 T CB 2.029 70.902 68.868 0.008 0.000 1.103 120 T HN 0.594 nan 8.240 nan 0.000 0.486 121 D N 1.740 122.150 120.400 0.017 0.000 3.804 121 D HA -0.346 4.294 4.640 0.000 0.000 0.294 121 D C 1.848 178.154 176.300 0.009 0.000 0.688 121 D CA 2.551 56.561 54.000 0.016 0.000 0.820 121 D CB -0.084 40.728 40.800 0.020 0.000 0.342 121 D HN 0.847 nan 8.370 nan 0.000 0.251 122 R N 1.116 121.620 120.500 0.007 0.000 2.234 122 R HA -0.315 4.025 4.340 0.000 0.000 0.241 122 R C 1.966 178.268 176.300 0.003 0.000 1.115 122 R CA 2.457 58.559 56.100 0.003 0.000 0.913 122 R CB -1.620 28.681 30.300 0.001 0.000 0.911 122 R HN 0.688 nan 8.270 nan 0.000 0.430 123 E N 1.571 121.772 120.200 0.002 0.000 2.082 123 E HA -0.323 4.027 4.350 0.000 0.000 0.215 123 E C 1.903 178.504 176.600 0.002 0.000 1.048 123 E CA 2.431 58.831 56.400 0.001 0.000 0.869 123 E CB -0.530 29.169 29.700 -0.001 0.000 0.773 123 E HN 0.450 nan 8.360 nan 0.000 0.466 124 A N 1.895 124.716 122.820 0.002 0.000 1.948 124 A HA -0.255 4.065 4.320 0.000 0.000 0.220 124 A C 2.412 179.998 177.584 0.005 0.000 1.177 124 A CA 2.199 54.238 52.037 0.003 0.000 0.636 124 A CB -0.800 18.202 19.000 0.003 0.000 0.815 124 A HN 0.454 nan 8.150 nan 0.000 0.449 125 R N 0.452 120.955 120.500 0.005 0.000 2.082 125 R HA -0.238 4.102 4.340 0.000 0.000 0.228 125 R C 2.286 178.589 176.300 0.005 0.000 1.140 125 R CA 2.278 58.382 56.100 0.006 0.000 0.920 125 R CB -0.358 29.945 30.300 0.005 0.000 0.828 125 R HN 0.482 nan 8.270 nan 0.000 0.430 126 K N 1.134 121.536 120.400 0.004 0.000 2.160 126 K HA -0.164 4.156 4.320 0.000 0.000 0.206 126 K C 2.024 178.627 176.600 0.004 0.000 1.047 126 K CA 1.606 57.895 56.287 0.003 0.000 0.930 126 K CB -0.864 31.637 32.500 0.002 0.000 0.720 126 K HN 0.286 nan 8.250 nan 0.000 0.450 127 L N 0.451 121.677 121.223 0.004 0.000 2.027 127 L HA 0.071 4.411 4.340 0.000 0.000 0.206 127 L C 0.592 177.466 176.870 0.007 0.000 1.074 127 L CA 2.178 57.022 54.840 0.005 0.000 0.745 127 L CB -1.473 40.589 42.059 0.005 0.000 0.898 127 L HN 0.672 nan 8.230 nan 0.000 0.433 128 G N 0.105 108.909 108.800 0.007 0.000 3.129 128 G HA2 -0.060 3.900 3.960 0.000 0.000 0.385 128 G HA3 -0.060 3.900 3.960 0.000 0.000 0.385 128 G C -0.707 174.200 174.900 0.011 0.000 1.046 128 G CA 0.276 45.382 45.100 0.009 0.000 0.933 128 G HN 0.620 nan 8.290 nan 0.000 0.424 129 V N 2.068 121.989 119.914 0.012 0.000 3.257 129 V HA 1.039 5.159 4.120 0.000 0.000 0.313 129 V C 0.511 176.615 176.094 0.017 0.000 1.630 129 V CA 0.439 62.748 62.300 0.015 0.000 0.960 129 V CB 1.512 33.342 31.823 0.012 0.000 1.001 129 V HN 2.483 nan 8.190 nan 0.000 0.485 130 G N -1.299 107.511 108.800 0.016 0.000 2.732 130 G HA2 0.758 4.718 3.960 0.000 0.000 0.296 130 G HA3 0.758 4.718 3.960 0.000 0.000 0.296 130 G C -0.766 174.130 174.900 -0.008 0.000 1.448 130 G CA 0.141 45.251 45.100 0.016 0.000 0.911 130 G HN 1.582 nan 8.290 nan 0.000 0.528 131 G N -0.774 108.001 108.800 -0.041 0.000 2.687 131 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 131 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 131 G C -1.124 173.624 174.900 -0.253 0.000 1.420 131 G CA -0.589 44.437 45.100 -0.124 0.000 0.796 131 G HN 0.671 nan 8.290 nan 0.000 0.485 132 E N 1.076 121.023 120.200 -0.422 0.000 1.856 132 E HA 0.227 4.577 4.350 0.000 0.000 0.263 132 E C 0.137 176.628 176.600 -0.182 0.000 1.137 132 E CA -0.471 55.596 56.400 -0.556 0.000 1.007 132 E CB -0.396 28.891 29.700 -0.688 0.000 1.117 132 E HN 0.365 nan 8.360 nan 0.000 0.438 133 L N 5.704 126.871 121.223 -0.093 0.000 2.908 133 L HA -0.186 4.154 4.340 0.000 0.000 0.288 133 L C 1.406 178.268 176.870 -0.013 0.000 1.067 133 L CA 0.035 54.858 54.840 -0.028 0.000 1.021 133 L CB -0.639 41.425 42.059 0.007 0.000 1.453 133 L HN 0.693 nan 8.230 nan 0.000 0.448 134 I N 2.512 123.073 120.570 -0.014 0.000 2.032 134 I HA -0.249 3.921 4.170 0.000 0.000 0.231 134 I C 1.193 177.305 176.117 -0.009 0.000 1.035 134 I CA 1.903 63.199 61.300 -0.007 0.000 1.312 134 I CB -0.117 37.858 38.000 -0.043 0.000 1.041 134 I HN 0.890 nan 8.210 nan 0.000 0.390 135 C N -0.750 118.541 119.300 -0.016 0.000 3.167 135 C HA 0.467 4.927 4.460 0.000 0.000 0.348 135 C C -1.634 173.355 174.990 -0.002 0.000 1.394 135 C CA -0.759 58.250 59.018 -0.016 0.000 1.204 135 C CB 1.128 28.837 27.740 -0.050 0.000 1.467 135 C HN 0.633 nan 8.230 nan 0.000 0.446 136 E N 1.341 121.544 120.200 0.005 0.000 2.460 136 E HA 0.866 5.216 4.350 0.000 0.000 0.277 136 E C -1.656 174.954 176.600 0.017 0.000 1.010 136 E CA -0.494 55.941 56.400 0.060 0.000 0.838 136 E CB 1.366 31.149 29.700 0.139 0.000 1.448 136 E HN 1.292 nan 8.360 nan 0.000 0.462 137 V N -0.107 119.890 119.914 0.138 0.000 3.242 137 V HA 0.726 4.846 4.120 0.000 0.000 0.298 137 V C -1.205 175.137 176.094 0.412 0.000 1.352 137 V CA -0.438 61.882 62.300 0.033 0.000 1.052 137 V CB 2.220 33.909 31.823 -0.223 0.000 1.101 137 V HN 0.881 nan 8.190 nan 0.000 0.446 138 W N 0.000 121.504 121.300 0.340 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.592 57.345 0.412 0.000 1.226 138 W CB 0.000 29.620 29.460 0.267 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535