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 3f6i_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIX ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ XXXXXXXXLV NTTPYIFAIG DATA SEQUENCE SLXXXXXXXX XXDNGTTQKL LXFXPGDEVQ VKXXVVKVDS LNDYGELQTW DATA SEQUENCE TI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.271 174.600 -0.549 0.000 1.055 1 S CA 0.000 57.633 58.200 -0.945 0.000 1.107 1 S CB 0.000 62.889 63.200 -0.518 0.000 0.593 2 L N 1.650 122.585 121.223 -0.479 0.000 2.331 2 L HA 0.696 5.044 4.340 0.013 0.000 0.278 2 L C 0.268 177.089 176.870 -0.081 0.000 1.106 2 L CA 0.004 54.744 54.840 -0.166 0.000 0.824 2 L CB 0.635 42.668 42.059 -0.043 0.000 1.142 2 L HN 0.827 nan 8.230 nan 0.000 0.443 3 A N 3.136 125.941 122.820 -0.025 0.000 2.587 3 A HA 0.825 5.153 4.320 0.013 0.000 0.293 3 A C -0.765 176.845 177.584 0.043 0.000 1.087 3 A CA -0.564 51.476 52.037 0.005 0.000 0.692 3 A CB 1.973 20.967 19.000 -0.010 0.000 1.291 3 A HN 0.473 nan 8.150 nan 0.000 0.407 4 V N -0.922 119.038 119.914 0.075 0.000 3.096 4 V HA 0.543 4.670 4.120 0.013 0.000 0.319 4 V C 0.878 177.055 176.094 0.140 0.000 1.103 4 V CA 0.077 62.452 62.300 0.126 0.000 1.016 4 V CB 1.636 33.575 31.823 0.193 0.000 1.090 4 V HN 0.998 nan 8.190 nan 0.000 0.449 5 D N 0.473 120.980 120.400 0.178 0.000 2.117 5 D HA -0.024 4.624 4.640 0.013 0.000 0.198 5 D C 0.931 177.257 176.300 0.044 0.000 0.982 5 D CA 1.804 55.866 54.000 0.104 0.000 0.828 5 D CB 0.142 41.002 40.800 0.099 0.000 0.967 5 D HN 0.940 nan 8.370 nan 0.000 0.464 6 Q N 0.330 120.137 119.800 0.010 0.000 2.385 6 Q HA 0.453 4.801 4.340 0.013 0.000 0.262 6 Q C 1.001 176.943 176.000 -0.097 0.000 1.050 6 Q CA 0.033 55.720 55.803 -0.193 0.000 0.903 6 Q CB 0.717 29.084 28.738 -0.618 0.000 1.325 6 Q HN 0.160 nan 8.270 nan 0.000 0.485 7 T N -2.120 112.370 114.554 -0.106 0.000 3.037 7 T HA 0.200 4.558 4.350 0.013 0.000 0.251 7 T C 0.535 175.255 174.700 0.034 0.000 1.079 7 T CA 0.868 62.969 62.100 0.001 0.000 1.067 7 T CB -0.040 68.840 68.868 0.021 0.000 0.948 7 T HN 0.828 nan 8.240 nan 0.000 0.496 8 R N -1.064 119.389 120.500 -0.078 0.000 2.752 8 R HA 0.538 4.886 4.340 0.013 0.000 0.271 8 R C -2.022 174.162 176.300 -0.194 0.000 1.026 8 R CA -0.911 55.217 56.100 0.046 0.000 0.901 8 R CB 0.772 31.195 30.300 0.205 0.000 1.243 8 R HN 0.197 nan 8.270 nan 0.000 0.463 9 Y N 0.128 120.511 120.300 0.139 0.000 2.545 9 Y HA 0.548 5.104 4.550 0.011 0.000 0.348 9 Y C -0.157 175.852 175.900 0.183 0.000 1.002 9 Y CA -1.123 57.045 58.100 0.113 0.000 1.039 9 Y CB 2.494 40.985 38.460 0.053 0.000 1.271 9 Y HN 0.348 nan 8.280 nan 0.000 0.467 10 I N 3.288 124.023 120.570 0.274 0.000 2.390 10 I HA 0.127 4.305 4.170 0.013 0.000 0.283 10 I C -0.920 175.306 176.117 0.182 0.000 1.016 10 I CA -0.592 60.843 61.300 0.226 0.000 1.151 10 I CB 0.776 38.838 38.000 0.103 0.000 1.293 10 I HN 0.473 nan 8.210 nan 0.000 0.458 11 F N 6.687 126.677 119.950 0.067 0.000 2.466 11 F HA 0.409 4.943 4.527 0.012 0.000 0.363 11 F C 0.917 176.685 175.800 -0.052 0.000 1.109 11 F CA -0.284 57.742 58.000 0.044 0.000 1.161 11 F CB 0.366 39.408 39.000 0.069 0.000 1.117 11 F HN 0.631 nan 8.300 nan 0.000 0.539 12 R N 3.592 124.050 120.500 -0.071 0.000 2.308 12 R HA 0.456 4.804 4.340 0.013 0.000 0.305 12 R C 1.219 177.492 176.300 -0.047 0.000 1.053 12 R CA -0.063 55.982 56.100 -0.092 0.000 0.957 12 R CB -0.027 30.208 30.300 -0.107 0.000 1.022 12 R HN 1.005 nan 8.270 nan 0.000 0.461 13 G N 0.302 108.989 108.800 -0.188 0.000 2.586 13 G HA2 -0.194 3.774 3.960 0.013 0.000 0.215 13 G HA3 -0.194 3.774 3.960 0.013 0.000 0.215 13 G C 0.596 175.539 174.900 0.071 0.000 1.128 13 G CA 1.053 46.094 45.100 -0.097 0.000 0.774 13 G HN 0.873 nan 8.290 nan 0.000 0.543 14 D N -0.830 119.584 120.400 0.023 0.000 2.402 14 D HA 0.109 4.757 4.640 0.013 0.000 0.216 14 D C 0.340 176.654 176.300 0.024 0.000 1.128 14 D CA -0.207 53.811 54.000 0.030 0.000 0.833 14 D CB 0.216 41.017 40.800 0.002 0.000 0.971 14 D HN 0.139 nan 8.370 nan 0.000 0.503 15 E N 0.025 120.241 120.200 0.027 0.000 2.244 15 E HA 0.204 4.561 4.350 0.013 0.000 0.266 15 E C -0.065 176.572 176.600 0.062 0.000 0.914 15 E CA -0.580 55.799 56.400 -0.034 0.000 0.794 15 E CB 1.735 31.312 29.700 -0.204 0.000 1.210 15 E HN -0.113 nan 8.360 nan 0.000 0.414 16 D N 0.082 120.506 120.400 0.040 0.000 2.305 16 D HA 0.191 4.839 4.640 0.013 0.000 0.206 16 D C 0.001 176.410 176.300 0.181 0.000 0.974 16 D CA 0.590 54.663 54.000 0.122 0.000 0.871 16 D CB 0.596 41.437 40.800 0.069 0.000 0.947 16 D HN 0.449 nan 8.370 nan 0.000 0.516 17 A N -0.194 122.626 122.820 -0.001 0.000 2.601 17 A HA 0.519 4.847 4.320 0.013 0.000 0.291 17 A C -1.937 175.443 177.584 -0.339 0.000 1.075 17 A CA -0.643 51.398 52.037 0.006 0.000 0.671 17 A CB 1.222 20.265 19.000 0.070 0.000 1.277 17 A HN 0.039 nan 8.150 nan 0.000 0.417 18 L N 1.391 122.474 121.223 -0.233 0.000 2.341 18 L HA 0.798 5.145 4.340 0.013 0.000 0.278 18 L C -0.452 176.366 176.870 -0.087 0.000 1.005 18 L CA -0.054 54.639 54.840 -0.246 0.000 0.818 18 L CB 1.646 43.590 42.059 -0.192 0.000 1.259 18 L HN 0.933 nan 8.230 nan 0.000 0.418 19 T N 6.099 120.601 114.554 -0.086 0.000 2.779 19 T HA 0.603 4.961 4.350 0.013 0.000 0.280 19 T C -0.518 174.135 174.700 -0.077 0.000 0.987 19 T CA -0.579 61.479 62.100 -0.069 0.000 0.966 19 T CB 0.404 69.242 68.868 -0.050 0.000 0.933 19 T HN 0.435 nan 8.240 nan 0.000 0.442 20 I N 4.506 124.999 120.570 -0.128 0.000 2.465 20 I HA 0.337 4.515 4.170 0.013 0.000 0.291 20 I C 0.398 176.453 176.117 -0.103 0.000 1.014 20 I CA -0.792 60.402 61.300 -0.177 0.000 1.093 20 I CB 1.900 39.688 38.000 -0.352 0.000 1.267 20 I HN 0.679 nan 8.210 nan 0.000 0.431 21 T N 5.740 120.273 114.554 -0.036 0.000 2.788 21 T HA 0.481 4.839 4.350 0.013 0.000 0.296 21 T C -0.453 174.246 174.700 -0.001 0.000 1.009 21 T CA -0.544 61.540 62.100 -0.025 0.000 0.949 21 T CB 0.785 69.652 68.868 -0.002 0.000 0.946 21 T HN 0.466 nan 8.240 nan 0.000 0.453 22 V N 4.201 124.105 119.914 -0.017 0.000 2.686 22 V HA 0.837 4.965 4.120 0.013 0.000 0.295 22 V C -0.224 175.893 176.094 0.038 0.000 1.057 22 V CA -0.051 62.268 62.300 0.031 0.000 1.012 22 V CB 1.309 33.180 31.823 0.080 0.000 1.006 22 V HN 0.984 nan 8.190 nan 0.000 0.477 23 T N 4.307 118.884 114.554 0.038 0.000 2.907 23 T HA 0.391 4.748 4.350 0.013 0.000 0.292 23 T C -0.624 174.080 174.700 0.008 0.000 1.043 23 T CA -0.446 61.670 62.100 0.027 0.000 1.003 23 T CB 1.360 70.239 68.868 0.019 0.000 1.084 23 T HN 0.851 nan 8.240 nan 0.000 0.483 24 N N 1.417 120.125 118.700 0.013 0.000 2.439 24 N HA 0.229 4.977 4.740 0.013 0.000 0.249 24 N C 1.013 176.509 175.510 -0.023 0.000 1.003 24 N CA -0.057 52.984 53.050 -0.014 0.000 0.942 24 N CB 0.430 38.951 38.487 0.056 0.000 1.115 24 N HN 0.810 nan 8.380 nan 0.000 0.505 25 N N 1.544 120.197 118.700 -0.077 0.000 2.585 25 N HA -0.016 4.732 4.740 0.013 0.000 0.188 25 N C 0.421 175.927 175.510 -0.007 0.000 1.102 25 N CA 1.591 54.613 53.050 -0.047 0.000 0.920 25 N CB -0.562 37.880 38.487 -0.075 0.000 0.963 25 N HN 0.815 nan 8.380 nan 0.000 0.447 26 D N -2.622 117.792 120.400 0.024 0.000 2.596 26 D HA 0.725 5.372 4.640 0.013 0.000 0.262 26 D C -0.543 175.805 176.300 0.081 0.000 1.210 26 D CA 0.080 54.117 54.000 0.060 0.000 0.873 26 D CB 0.423 41.276 40.800 0.088 0.000 1.408 26 D HN 0.638 nan 8.370 nan 0.000 0.441 27 K N 1.022 121.463 120.400 0.067 0.000 2.291 27 K HA 0.605 4.933 4.320 0.013 0.000 0.242 27 K C 0.042 176.680 176.600 0.063 0.000 1.098 27 K CA 0.170 56.493 56.287 0.061 0.000 1.036 27 K CB -0.284 32.241 32.500 0.041 0.000 1.655 27 K HN 0.772 nan 8.250 nan 0.000 0.432 28 E N -2.180 118.069 120.200 0.082 0.000 2.672 28 E HA 0.282 4.640 4.350 0.013 0.000 0.100 28 E C 0.039 176.672 176.600 0.056 0.000 0.791 28 E CA 0.221 56.659 56.400 0.064 0.000 1.474 28 E CB -1.231 28.510 29.700 0.068 0.000 0.918 28 E HN 1.063 nan 8.360 nan 0.000 0.397 29 R N -0.624 119.927 120.500 0.084 0.000 4.162 29 R HA 0.589 4.937 4.340 0.013 0.000 0.260 29 R C 0.299 176.696 176.300 0.162 0.000 0.964 29 R CA -0.308 55.829 56.100 0.061 0.000 1.072 29 R CB -0.762 29.508 30.300 -0.050 0.000 1.259 29 R HN 0.552 nan 8.270 nan 0.000 0.593 30 T N 0.557 115.182 114.554 0.118 0.000 4.385 30 T HA -0.121 4.236 4.350 0.013 0.000 0.330 30 T C -0.298 174.384 174.700 -0.031 0.000 0.771 30 T CA 1.428 63.544 62.100 0.027 0.000 1.973 30 T CB -1.965 66.888 68.868 -0.026 0.000 1.908 30 T HN 1.064 nan 8.240 nan 0.000 0.933 31 F N 1.642 121.587 119.950 -0.008 0.000 2.404 31 F HA 0.561 5.093 4.527 0.008 0.000 0.345 31 F C 1.363 177.121 175.800 -0.069 0.000 1.110 31 F CA 0.098 58.086 58.000 -0.021 0.000 1.130 31 F CB 1.104 40.104 39.000 0.000 0.000 1.129 31 F HN 0.230 nan 8.300 nan 0.000 0.500 32 G N 1.655 110.486 108.800 0.052 0.000 2.467 32 G HA2 0.479 4.446 3.960 0.013 0.000 0.257 32 G HA3 0.479 4.446 3.960 0.013 0.000 0.257 32 G C -0.334 174.482 174.900 -0.140 0.000 1.227 32 G CA -0.295 44.758 45.100 -0.078 0.000 0.835 32 G HN 0.933 nan 8.290 nan 0.000 0.556 33 G N -0.204 108.263 108.800 -0.555 0.000 2.591 33 G HA2 0.595 4.563 3.960 0.013 0.000 0.306 33 G HA3 0.595 4.563 3.960 0.013 0.000 0.306 33 G C -1.195 173.236 174.900 -0.781 0.000 1.334 33 G CA -0.464 44.044 45.100 -0.987 0.000 0.981 33 G HN 0.674 nan 8.290 nan 0.000 0.491 34 Q N -0.040 119.676 119.800 -0.141 0.000 2.268 34 Q HA 0.612 4.960 4.340 0.013 0.000 0.266 34 Q C -1.379 174.913 176.000 0.488 0.000 1.006 34 Q CA -0.760 55.222 55.803 0.299 0.000 0.824 34 Q CB 2.238 31.156 28.738 0.299 0.000 1.306 34 Q HN 0.922 nan 8.270 nan 0.000 0.424 35 A N 3.455 126.622 122.820 0.578 0.000 2.393 35 A HA 0.878 5.206 4.320 0.013 0.000 0.306 35 A C -1.862 176.030 177.584 0.512 0.000 1.050 35 A CA -0.519 51.773 52.037 0.426 0.000 0.724 35 A CB 0.689 19.870 19.000 0.303 0.000 1.248 35 A HN 0.760 nan 8.150 nan 0.000 0.424 36 W N 0.491 121.862 121.300 0.118 0.000 3.075 36 W HA 0.696 5.364 4.660 0.013 0.000 0.334 36 W C -2.103 174.485 176.519 0.115 0.000 1.243 36 W CA -1.155 56.253 57.345 0.105 0.000 1.170 36 W CB 1.029 30.540 29.460 0.086 0.000 1.452 36 W HN 0.455 nan 8.180 nan 0.000 0.572 37 V N 2.963 123.031 119.914 0.257 0.000 2.409 37 V HA 0.265 4.393 4.120 0.013 0.000 0.291 37 V C -0.591 175.698 176.094 0.325 0.000 1.020 37 V CA -0.509 61.898 62.300 0.178 0.000 0.848 37 V CB 1.064 32.975 31.823 0.146 0.000 0.990 37 V HN 0.527 nan 8.190 nan 0.000 0.430 38 D N 3.015 123.618 120.400 0.338 0.000 2.253 38 D HA 0.327 4.975 4.640 0.013 0.000 0.249 38 D C -0.046 176.494 176.300 0.400 0.000 1.049 38 D CA -0.178 54.058 54.000 0.394 0.000 0.929 38 D CB 1.231 42.285 40.800 0.423 0.000 1.176 38 D HN 0.561 nan 8.370 nan 0.000 0.437 39 N N 0.323 119.228 118.700 0.342 0.000 2.513 39 N HA 0.275 5.023 4.740 0.013 0.000 0.274 39 N C 0.827 176.414 175.510 0.127 0.000 1.189 39 N CA -0.428 52.785 53.050 0.272 0.000 0.975 39 N CB 1.684 40.309 38.487 0.230 0.000 1.157 39 N HN 0.330 nan 8.380 nan 0.000 0.465 40 I N 0.346 120.865 120.570 -0.086 0.000 3.443 40 I HA -0.027 4.151 4.170 0.013 0.000 0.277 40 I C 1.395 177.477 176.117 -0.059 0.000 1.169 40 I CA 0.275 61.530 61.300 -0.076 0.000 1.419 40 I CB 0.194 38.026 38.000 -0.279 0.000 1.331 40 I HN 0.318 nan 8.210 nan 0.000 0.458 41 V N 0.322 120.161 119.914 -0.124 0.000 2.374 41 V HA -0.044 4.084 4.120 0.013 0.000 0.241 41 V C 0.397 176.479 176.094 -0.020 0.000 1.034 41 V CA 0.759 63.018 62.300 -0.067 0.000 1.037 41 V CB -0.479 31.291 31.823 -0.088 0.000 0.682 41 V HN 0.281 nan 8.190 nan 0.000 0.463 42 E N 1.147 121.348 120.200 0.002 0.000 2.694 42 E HA 0.113 4.471 4.350 0.013 0.000 0.250 42 E C 1.023 177.634 176.600 0.018 0.000 0.963 42 E CA 0.824 57.233 56.400 0.015 0.000 0.949 42 E CB 0.199 29.941 29.700 0.070 0.000 0.911 42 E HN 0.457 nan 8.360 nan 0.000 0.500 43 K N 3.524 123.922 120.400 -0.003 0.000 2.444 43 K HA -0.024 4.303 4.320 0.013 0.000 0.193 43 K C 0.234 176.839 176.600 0.009 0.000 1.024 43 K CA 1.087 57.378 56.287 0.007 0.000 1.077 43 K CB -0.436 32.063 32.500 -0.002 0.000 0.833 43 K HN 0.660 nan 8.250 nan 0.000 0.517 44 D N -1.171 119.230 120.400 0.001 0.000 2.228 44 D HA 0.035 4.683 4.640 0.013 0.000 0.247 44 D C 0.796 177.114 176.300 0.029 0.000 0.995 44 D CA 0.428 54.429 54.000 0.002 0.000 0.903 44 D CB 1.845 42.630 40.800 -0.025 0.000 1.205 44 D HN 0.036 nan 8.370 nan 0.000 0.459 45 T N -0.917 113.654 114.554 0.028 0.000 3.118 45 T HA -0.048 4.310 4.350 0.013 0.000 0.260 45 T C 1.111 175.842 174.700 0.052 0.000 1.139 45 T CA -0.163 61.965 62.100 0.047 0.000 1.085 45 T CB -0.102 68.783 68.868 0.029 0.000 0.934 45 T HN 0.456 nan 8.240 nan 0.000 0.518 46 R N 2.800 123.319 120.500 0.032 0.000 2.458 46 R HA 0.155 4.503 4.340 0.013 0.000 0.303 46 R C -2.683 173.653 176.300 0.060 0.000 1.013 46 R CA -1.424 54.693 56.100 0.029 0.000 1.026 46 R CB -0.001 30.299 30.300 0.001 0.000 0.948 46 R HN 0.161 nan 8.270 nan 0.000 0.417 47 P HA 0.006 nan 4.420 nan 0.000 0.271 47 P C 0.249 177.563 177.300 0.023 0.000 1.220 47 P CA -0.039 63.120 63.100 0.099 0.000 0.768 47 P CB 1.312 33.078 31.700 0.110 0.000 0.848 48 T N 0.168 114.717 114.554 -0.009 0.000 3.065 48 T HA 0.182 4.539 4.350 0.013 0.000 0.252 48 T C 0.110 174.392 174.700 -0.696 0.000 1.099 48 T CA 0.407 62.339 62.100 -0.280 0.000 1.063 48 T CB -0.538 68.176 68.868 -0.256 0.000 0.948 48 T HN 0.137 nan 8.240 nan 0.000 0.506 49 F N 0.281 120.078 119.950 -0.255 0.000 2.563 49 F HA 0.711 5.247 4.527 0.014 0.000 0.316 49 F C -0.595 175.154 175.800 -0.084 0.000 1.076 49 F CA -1.242 56.611 58.000 -0.244 0.000 0.921 49 F CB 2.383 41.180 39.000 -0.338 0.000 1.209 49 F HN -0.246 nan 8.300 nan 0.000 0.462 50 V N 3.260 123.256 119.914 0.136 0.000 2.540 50 V HA 0.552 4.680 4.120 0.013 0.000 0.302 50 V C -0.790 175.383 176.094 0.132 0.000 1.035 50 V CA -0.805 61.564 62.300 0.116 0.000 0.873 50 V CB 2.146 34.008 31.823 0.065 0.000 0.992 50 V HN 0.511 nan 8.190 nan 0.000 0.428 51 V N 3.589 123.585 119.914 0.137 0.000 2.547 51 V HA 0.806 4.933 4.120 0.013 0.000 0.299 51 V C 0.075 176.237 176.094 0.113 0.000 1.040 51 V CA -0.272 62.101 62.300 0.121 0.000 0.913 51 V CB 1.908 33.819 31.823 0.147 0.000 0.992 51 V HN 0.982 nan 8.190 nan 0.000 0.449 52 T N 5.018 119.616 114.554 0.072 0.000 3.705 52 T HA 0.453 4.811 4.350 0.013 0.000 0.342 52 T C -3.148 171.549 174.700 -0.005 0.000 1.043 52 T CA -1.091 61.045 62.100 0.059 0.000 1.071 52 T CB 2.035 70.939 68.868 0.060 0.000 1.124 52 T HN 0.457 nan 8.240 nan 0.000 0.467 53 P HA 0.280 nan 4.420 nan 0.000 0.275 53 P C 0.696 178.109 177.300 0.188 0.000 1.228 53 P CA -0.408 62.729 63.100 0.061 0.000 0.786 53 P CB 1.025 32.736 31.700 0.018 0.000 0.927 54 S N 1.526 117.412 115.700 0.310 0.000 2.492 54 S HA 0.193 4.671 4.470 0.013 0.000 0.218 54 S C 0.157 175.115 174.600 0.597 0.000 1.016 54 S CA -0.041 58.399 58.200 0.400 0.000 0.916 54 S CB -0.349 63.020 63.200 0.280 0.000 0.791 54 S HN 0.480 nan 8.310 nan 0.000 0.513 55 F N 1.838 122.017 119.950 0.382 0.000 2.557 55 F HA 0.648 5.182 4.527 0.012 0.000 0.316 55 F C -1.565 174.429 175.800 0.323 0.000 1.141 55 F CA -1.669 56.467 58.000 0.226 0.000 0.922 55 F CB 1.455 40.514 39.000 0.099 0.000 1.194 55 F HN 0.222 nan 8.300 nan 0.000 0.443 56 F N 2.328 122.134 119.950 -0.241 0.000 2.773 56 F HA 0.809 5.343 4.527 0.011 0.000 0.314 56 F C -1.420 174.249 175.800 -0.219 0.000 1.160 56 F CA -1.119 56.752 58.000 -0.215 0.000 0.920 56 F CB 0.572 39.547 39.000 -0.041 0.000 1.323 56 F HN 0.509 nan 8.300 nan 0.000 0.457 57 K N 0.170 120.588 120.400 0.029 0.000 2.259 57 K HA 0.893 5.221 4.320 0.013 0.000 0.249 57 K C -1.836 174.867 176.600 0.172 0.000 0.942 57 K CA -0.676 55.618 56.287 0.011 0.000 0.816 57 K CB 1.845 34.318 32.500 -0.044 0.000 1.155 57 K HN 0.945 nan 8.250 nan 0.000 0.428 58 V N 2.051 122.064 119.914 0.166 0.000 2.447 58 V HA 0.623 4.751 4.120 0.013 0.000 0.292 58 V C 0.574 176.748 176.094 0.133 0.000 1.021 58 V CA -1.137 61.268 62.300 0.176 0.000 0.850 58 V CB 0.669 32.626 31.823 0.224 0.000 1.005 58 V HN 1.204 nan 8.190 nan 0.000 0.426 59 K N 5.593 126.049 120.400 0.093 0.000 2.344 59 K HA 0.364 4.691 4.320 0.013 0.000 0.260 59 K C -2.544 174.108 176.600 0.087 0.000 0.988 59 K CA -1.052 55.280 56.287 0.075 0.000 0.909 59 K CB -0.755 31.775 32.500 0.050 0.000 0.968 59 K HN 0.577 nan 8.250 nan 0.000 0.505 60 P HA 0.004 nan 4.420 nan 0.000 0.261 60 P C -0.439 176.897 177.300 0.060 0.000 1.183 60 P CA 0.502 63.649 63.100 0.079 0.000 0.761 60 P CB 0.242 31.978 31.700 0.060 0.000 0.785 61 N N 0.440 119.175 118.700 0.058 0.000 2.741 61 N HA -0.149 4.599 4.740 0.013 0.000 0.251 61 N C 0.625 176.159 175.510 0.039 0.000 1.112 61 N CA 1.541 54.615 53.050 0.041 0.000 0.750 61 N CB -1.395 37.111 38.487 0.033 0.000 1.119 61 N HN 0.603 nan 8.380 nan 0.000 0.561 62 G N -0.641 108.189 108.800 0.050 0.000 2.547 62 G HA2 0.570 4.538 3.960 0.013 0.000 0.291 62 G HA3 0.570 4.538 3.960 0.013 0.000 0.291 62 G C -0.306 174.621 174.900 0.044 0.000 1.211 62 G CA -0.264 44.864 45.100 0.048 0.000 0.950 62 G HN 0.160 nan 8.290 nan 0.000 0.504 63 Q N -0.884 118.937 119.800 0.036 0.000 2.359 63 Q HA 0.428 4.776 4.340 0.013 0.000 0.274 63 Q C -1.399 174.607 176.000 0.009 0.000 1.074 63 Q CA -0.735 55.083 55.803 0.025 0.000 0.810 63 Q CB 2.724 31.469 28.738 0.012 0.000 1.342 63 Q HN 0.489 nan 8.270 nan 0.000 0.427 64 Q N 1.119 120.912 119.800 -0.012 0.000 2.321 64 Q HA 0.394 4.741 4.340 0.013 0.000 0.270 64 Q C -1.271 174.644 176.000 -0.141 0.000 1.032 64 Q CA -0.458 55.290 55.803 -0.093 0.000 0.784 64 Q CB 1.937 30.581 28.738 -0.157 0.000 1.264 64 Q HN 0.676 nan 8.270 nan 0.000 0.448 65 T N 1.696 116.166 114.554 -0.140 0.000 2.882 65 T HA 0.693 5.051 4.350 0.013 0.000 0.287 65 T C -0.262 174.323 174.700 -0.192 0.000 0.992 65 T CA -0.679 61.341 62.100 -0.132 0.000 1.076 65 T CB 0.448 69.267 68.868 -0.082 0.000 0.961 65 T HN 0.534 nan 8.240 nan 0.000 0.490 66 L N 2.581 123.699 121.223 -0.176 0.000 2.341 66 L HA 0.573 4.921 4.340 0.013 0.000 0.278 66 L C 0.373 177.186 176.870 -0.096 0.000 1.005 66 L CA -1.063 53.675 54.840 -0.170 0.000 0.818 66 L CB 1.951 43.903 42.059 -0.178 0.000 1.259 66 L HN 0.675 nan 8.230 nan 0.000 0.418 67 R N 4.028 124.495 120.500 -0.055 0.000 2.229 67 R HA 0.587 4.935 4.340 0.013 0.000 0.332 67 R C -1.046 175.278 176.300 0.041 0.000 0.989 67 R CA -0.359 55.736 56.100 -0.009 0.000 0.842 67 R CB 0.686 30.986 30.300 0.001 0.000 1.119 67 R HN 0.589 nan 8.270 nan 0.000 0.456 68 I N 7.502 128.120 120.570 0.081 0.000 2.359 68 I HA 0.354 4.532 4.170 0.013 0.000 0.294 68 I C 0.409 176.735 176.117 0.349 0.000 0.987 68 I CA -0.808 60.600 61.300 0.181 0.000 1.225 68 I CB 1.373 39.477 38.000 0.172 0.000 1.366 68 I HN 0.631 nan 8.210 nan 0.000 0.466 72 S N 0.451 115.967 115.700 -0.308 0.000 2.503 72 S HA 0.557 5.035 4.470 0.013 0.000 0.301 72 S C -1.603 172.807 174.600 -0.316 0.000 1.087 72 S CA -0.200 57.887 58.200 -0.189 0.000 1.042 72 S CB 1.538 64.732 63.200 -0.009 0.000 1.043 72 S HN 0.238 nan 8.310 nan 0.000 0.489 73 D N 1.941 122.233 120.400 -0.180 0.000 2.551 73 D HA 0.256 4.904 4.640 0.013 0.000 0.294 73 D C 0.409 176.627 176.300 -0.136 0.000 1.201 73 D CA -0.279 53.586 54.000 -0.224 0.000 0.941 73 D CB -0.036 40.682 40.800 -0.138 0.000 0.995 73 D HN 0.757 nan 8.370 nan 0.000 0.502 74 H N 1.163 120.119 119.070 -0.190 0.000 3.007 74 H HA 0.234 4.797 4.556 0.013 0.000 0.251 74 H C -0.674 174.590 175.328 -0.107 0.000 1.188 74 H CA -0.468 55.506 56.048 -0.123 0.000 1.017 74 H CB -0.117 29.584 29.762 -0.101 0.000 1.805 74 H HN 0.072 nan 8.280 nan 0.000 0.659 75 L N 3.105 124.109 121.223 -0.366 0.000 2.350 75 L HA 0.372 4.719 4.340 0.013 0.000 0.275 75 L C -1.799 175.036 176.870 -0.057 0.000 1.099 75 L CA -1.582 53.111 54.840 -0.244 0.000 0.808 75 L CB 0.669 42.469 42.059 -0.432 0.000 1.149 75 L HN 0.070 nan 8.230 nan 0.000 0.442 76 P HA 0.116 nan 4.420 nan 0.000 0.266 76 P C 0.011 177.346 177.300 0.058 0.000 1.186 76 P CA 0.120 63.236 63.100 0.028 0.000 0.767 76 P CB 0.422 32.135 31.700 0.021 0.000 0.820 77 K N 1.191 121.613 120.400 0.037 0.000 2.372 77 K HA 0.061 4.389 4.320 0.013 0.000 0.200 77 K C 0.569 177.171 176.600 0.004 0.000 1.022 77 K CA 0.794 57.110 56.287 0.047 0.000 1.125 77 K CB -0.459 32.062 32.500 0.036 0.000 0.855 77 K HN 0.722 nan 8.250 nan 0.000 0.524 78 D N -0.785 119.602 120.400 -0.022 0.000 2.502 78 D HA 0.065 4.712 4.640 0.013 0.000 0.232 78 D C 0.317 176.544 176.300 -0.123 0.000 1.137 78 D CA 0.199 54.161 54.000 -0.064 0.000 0.827 78 D CB 0.083 40.853 40.800 -0.049 0.000 1.141 78 D HN 0.536 nan 8.370 nan 0.000 0.517 79 K N 0.342 120.676 120.400 -0.110 0.000 2.532 79 K HA 0.429 4.757 4.320 0.013 0.000 0.265 79 K C -0.630 175.909 176.600 -0.101 0.000 0.948 79 K CA -0.927 55.255 56.287 -0.174 0.000 0.842 79 K CB 2.104 34.521 32.500 -0.139 0.000 1.392 79 K HN 0.003 nan 8.250 nan 0.000 0.436 80 E N 1.152 121.266 120.200 -0.143 0.000 2.349 80 E HA 0.362 4.719 4.350 0.013 0.000 0.262 80 E C -0.781 175.866 176.600 0.078 0.000 1.088 80 E CA -0.876 55.537 56.400 0.020 0.000 0.899 80 E CB 1.108 30.826 29.700 0.029 0.000 1.044 80 E HN 0.635 nan 8.360 nan 0.000 0.420 81 S N 0.368 116.182 115.700 0.190 0.000 2.570 81 S HA 0.592 5.070 4.470 0.013 0.000 0.286 81 S C -0.415 174.189 174.600 0.007 0.000 1.099 81 S CA -1.025 57.218 58.200 0.072 0.000 0.913 81 S CB 1.577 64.833 63.200 0.092 0.000 1.085 81 S HN 0.444 nan 8.310 nan 0.000 0.480 82 V N 1.079 120.771 119.914 -0.371 0.000 2.769 82 V HA 0.700 4.828 4.120 0.013 0.000 0.312 82 V C -1.374 174.145 176.094 -0.957 0.000 1.058 82 V CA -0.706 61.246 62.300 -0.581 0.000 0.952 82 V CB 0.527 31.942 31.823 -0.680 0.000 1.019 82 V HN 0.948 nan 8.190 nan 0.000 0.445 83 Y N -0.361 119.654 120.300 -0.475 0.000 2.615 83 Y HA 0.540 5.097 4.550 0.012 0.000 0.341 83 Y C -1.039 174.595 175.900 -0.444 0.000 1.089 83 Y CA -1.105 56.782 58.100 -0.354 0.000 1.049 83 Y CB 1.794 40.155 38.460 -0.164 0.000 1.296 83 Y HN 0.638 nan 8.280 nan 0.000 0.470 84 W N 3.371 124.692 121.300 0.035 0.000 2.308 84 W HA 0.526 5.193 4.660 0.013 0.000 0.311 84 W C -0.775 175.677 176.519 -0.111 0.000 1.088 84 W CA -0.587 56.724 57.345 -0.057 0.000 1.309 84 W CB 1.050 30.478 29.460 -0.053 0.000 1.229 84 W HN 0.197 nan 8.180 nan 0.000 0.427 85 L N 5.859 127.146 121.223 0.107 0.000 2.319 85 L HA 0.310 4.657 4.340 0.013 0.000 0.280 85 L C -0.273 176.490 176.870 -0.178 0.000 1.099 85 L CA 0.242 55.048 54.840 -0.055 0.000 0.828 85 L CB -0.039 41.987 42.059 -0.055 0.000 1.150 85 L HN 0.342 nan 8.230 nan 0.000 0.442 86 N N 6.072 124.475 118.700 -0.494 0.000 2.362 86 N HA 0.433 5.180 4.740 0.013 0.000 0.298 86 N C -1.431 173.714 175.510 -0.608 0.000 1.048 86 N CA -0.502 52.053 53.050 -0.824 0.000 0.858 86 N CB 2.510 39.812 38.487 -1.974 0.000 1.218 86 N HN 0.580 nan 8.380 nan 0.000 0.488 87 L N 2.429 123.441 121.223 -0.352 0.000 2.415 87 L HA 0.266 4.614 4.340 0.013 0.000 0.268 87 L C -1.003 175.863 176.870 -0.007 0.000 0.984 87 L CA -0.553 54.233 54.840 -0.092 0.000 0.853 87 L CB 1.619 43.672 42.059 -0.011 0.000 1.215 87 L HN 0.476 nan 8.230 nan 0.000 0.419 88 Q N 3.246 123.128 119.800 0.137 0.000 2.325 88 Q HA 0.310 4.658 4.340 0.013 0.000 0.262 88 Q C -0.892 175.191 176.000 0.139 0.000 0.968 88 Q CA -0.556 55.362 55.803 0.191 0.000 0.877 88 Q CB 1.517 30.465 28.738 0.350 0.000 1.253 88 Q HN 0.642 nan 8.270 nan 0.000 0.448 89 D N 2.818 123.290 120.400 0.120 0.000 2.388 89 D HA 0.452 5.100 4.640 0.013 0.000 0.254 89 D C -0.457 175.978 176.300 0.225 0.000 1.111 89 D CA -0.385 53.710 54.000 0.158 0.000 0.993 89 D CB 0.897 41.770 40.800 0.123 0.000 1.118 89 D HN 0.562 nan 8.370 nan 0.000 0.502 90 I N -0.199 120.547 120.570 0.294 0.000 2.540 90 I HA 0.229 4.407 4.170 0.013 0.000 0.280 90 I C -2.594 173.513 176.117 -0.017 0.000 1.083 90 I CA -2.129 59.260 61.300 0.148 0.000 1.080 90 I CB 1.986 40.045 38.000 0.098 0.000 1.205 90 I HN 0.092 nan 8.210 nan 0.000 0.459 91 P HA 0.184 nan 4.420 nan 0.000 0.270 91 P C -2.410 174.645 177.300 -0.409 0.000 1.223 91 P CA -0.773 61.977 63.100 -0.584 0.000 0.785 91 P CB -0.228 31.339 31.700 -0.222 0.000 0.923 92 P HA 0.191 nan 4.420 nan 0.000 0.274 92 P C -0.638 176.567 177.300 -0.158 0.000 1.246 92 P CA -0.356 62.593 63.100 -0.251 0.000 0.795 92 P CB 0.233 31.791 31.700 -0.235 0.000 1.006 93 A N 1.493 124.253 122.820 -0.101 0.000 2.498 93 A HA 0.165 4.492 4.320 0.013 0.000 0.239 93 A C 0.203 177.750 177.584 -0.063 0.000 1.068 93 A CA -0.123 51.874 52.037 -0.066 0.000 0.766 93 A CB -0.738 18.234 19.000 -0.046 0.000 1.003 93 A HN 0.525 nan 8.150 nan 0.000 0.497 94 L N 0.995 122.190 121.223 -0.046 0.000 2.397 94 L HA 0.400 4.747 4.340 0.013 0.000 0.271 94 L C 1.256 178.111 176.870 -0.027 0.000 1.148 94 L CA -0.084 54.735 54.840 -0.035 0.000 0.825 94 L CB 0.686 42.731 42.059 -0.023 0.000 1.117 94 L HN 0.930 nan 8.230 nan 0.000 0.456 95 E N 3.279 123.465 120.200 -0.023 0.000 1.944 95 E HA 0.475 4.833 4.350 0.013 0.000 0.272 95 E C 0.684 177.277 176.600 -0.011 0.000 1.195 95 E CA 0.289 56.679 56.400 -0.016 0.000 0.926 95 E CB 0.152 29.844 29.700 -0.014 0.000 1.051 95 E HN 0.916 nan 8.360 nan 0.000 0.404 96 G N 1.508 110.302 108.800 -0.011 0.000 2.498 96 G HA2 -0.121 3.847 3.960 0.013 0.000 0.251 96 G HA3 -0.121 3.847 3.960 0.013 0.000 0.251 96 G C 0.833 175.729 174.900 -0.007 0.000 1.170 96 G CA 0.645 45.741 45.100 -0.007 0.000 0.944 96 G HN 1.990 nan 8.290 nan 0.000 0.567 97 S N -0.090 115.608 115.700 -0.004 0.000 2.722 97 S HA 0.983 5.461 4.470 0.013 0.000 0.292 97 S C 0.636 175.235 174.600 -0.002 0.000 1.135 97 S CA 0.844 59.042 58.200 -0.003 0.000 1.003 97 S CB 1.771 64.970 63.200 -0.002 0.000 1.067 97 S HN 2.871 nan 8.310 nan 0.000 0.546 98 G N 0.180 108.980 108.800 -0.000 0.000 2.334 98 G HA2 0.271 4.239 3.960 0.013 0.000 0.249 98 G HA3 0.271 4.239 3.960 0.013 0.000 0.249 98 G C -1.891 173.012 174.900 0.004 0.000 1.327 98 G CA -0.539 44.563 45.100 0.003 0.000 0.979 98 G HN 0.942 nan 8.290 nan 0.000 0.471 99 I N 1.100 121.675 120.570 0.008 0.000 2.534 99 I HA 0.629 4.807 4.170 0.013 0.000 0.288 99 I C 0.198 176.326 176.117 0.018 0.000 1.077 99 I CA -0.836 60.471 61.300 0.013 0.000 1.051 99 I CB 2.127 40.137 38.000 0.016 0.000 1.234 99 I HN 0.909 nan 8.210 nan 0.000 0.425 100 A N 5.956 128.786 122.820 0.017 0.000 2.292 100 A HA 0.856 5.184 4.320 0.013 0.000 0.319 100 A C -0.240 177.374 177.584 0.051 0.000 1.206 100 A CA -0.496 51.556 52.037 0.024 0.000 0.835 100 A CB 1.102 20.101 19.000 -0.001 0.000 1.164 100 A HN 0.689 nan 8.150 nan 0.000 0.505 101 V N 1.363 121.329 119.914 0.087 0.000 2.383 101 V HA 0.712 4.840 4.120 0.013 0.000 0.275 101 V C 0.446 176.637 176.094 0.161 0.000 1.036 101 V CA -0.111 62.252 62.300 0.105 0.000 0.889 101 V CB 0.884 32.767 31.823 0.100 0.000 0.985 101 V HN 1.462 nan 8.190 nan 0.000 0.459 102 A N 5.824 128.719 122.820 0.126 0.000 2.331 102 A HA 0.886 5.214 4.320 0.013 0.000 0.320 102 A C -0.667 176.979 177.584 0.103 0.000 1.138 102 A CA -0.534 51.593 52.037 0.151 0.000 0.790 102 A CB 0.879 19.951 19.000 0.120 0.000 1.206 102 A HN 0.900 nan 8.150 nan 0.000 0.470 103 L N 2.424 123.703 121.223 0.093 0.000 2.313 103 L HA 0.576 4.924 4.340 0.013 0.000 0.283 103 L C 0.424 177.323 176.870 0.048 0.000 1.013 103 L CA -0.501 54.367 54.840 0.047 0.000 0.816 103 L CB 1.686 43.749 42.059 0.007 0.000 1.236 103 L HN 0.844 nan 8.230 nan 0.000 0.419 104 R N 1.819 122.342 120.500 0.039 0.000 2.295 104 R HA 0.449 4.796 4.340 0.013 0.000 0.324 104 R C -0.635 175.655 176.300 -0.017 0.000 0.968 104 R CA -0.267 55.849 56.100 0.027 0.000 0.837 104 R CB 1.592 31.924 30.300 0.054 0.000 1.133 104 R HN 0.628 nan 8.270 nan 0.000 0.450 105 T N 2.835 117.366 114.554 -0.038 0.000 2.792 105 T HA 0.314 4.672 4.350 0.013 0.000 0.280 105 T C -0.989 173.663 174.700 -0.079 0.000 0.990 105 T CA -0.812 61.264 62.100 -0.040 0.000 0.960 105 T CB 0.955 69.819 68.868 -0.007 0.000 0.939 105 T HN 0.649 nan 8.240 nan 0.000 0.439 106 K N 5.728 126.080 120.400 -0.080 0.000 2.358 106 K HA 0.658 4.986 4.320 0.013 0.000 0.260 106 K C -1.375 175.274 176.600 0.081 0.000 0.956 106 K CA -0.833 55.392 56.287 -0.104 0.000 0.834 106 K CB 0.850 33.173 32.500 -0.295 0.000 1.102 106 K HN 0.651 nan 8.250 nan 0.000 0.431 107 L N 3.338 124.701 121.223 0.232 0.000 2.388 107 L HA 0.484 4.832 4.340 0.013 0.000 0.264 107 L C -0.435 176.636 176.870 0.334 0.000 0.998 107 L CA -1.251 53.777 54.840 0.313 0.000 0.817 107 L CB 2.136 44.334 42.059 0.230 0.000 1.338 107 L HN 0.524 nan 8.230 nan 0.000 0.414 108 K N 2.313 122.796 120.400 0.138 0.000 2.383 108 K HA 0.277 4.605 4.320 0.013 0.000 0.286 108 K C -0.825 175.596 176.600 -0.298 0.000 1.051 108 K CA -0.384 55.689 56.287 -0.357 0.000 0.974 108 K CB 0.969 33.144 32.500 -0.542 0.000 0.968 108 K HN 0.238 nan 8.250 nan 0.000 0.475 109 L N 5.358 126.363 121.223 -0.363 0.000 2.276 109 L HA 0.368 4.716 4.340 0.013 0.000 0.286 109 L C -1.296 175.410 176.870 -0.273 0.000 1.024 109 L CA -0.204 54.522 54.840 -0.191 0.000 0.826 109 L CB 0.157 42.125 42.059 -0.153 0.000 1.211 109 L HN 0.347 nan 8.230 nan 0.000 0.422 110 F N 4.763 124.742 119.950 0.049 0.000 2.410 110 F HA 0.282 4.816 4.527 0.012 0.000 0.348 110 F C -0.313 175.583 175.800 0.160 0.000 1.106 110 F CA -0.101 57.947 58.000 0.081 0.000 1.163 110 F CB 0.718 39.742 39.000 0.041 0.000 1.129 110 F HN 0.418 nan 8.300 nan 0.000 0.516 111 Y N 4.380 124.840 120.300 0.267 0.000 2.341 111 Y HA 0.432 4.989 4.550 0.012 0.000 0.340 111 Y C -0.204 175.831 175.900 0.225 0.000 0.997 111 Y CA -0.984 57.270 58.100 0.257 0.000 1.149 111 Y CB 0.601 39.227 38.460 0.276 0.000 1.171 111 Y HN 0.566 nan 8.280 nan 0.000 0.494 112 R N 8.640 128.969 120.500 -0.284 0.000 2.272 112 R HA 0.450 4.798 4.340 0.013 0.000 0.323 112 R C -2.867 173.180 176.300 -0.422 0.000 1.002 112 R CA -2.167 53.795 56.100 -0.230 0.000 0.900 112 R CB 0.778 31.038 30.300 -0.066 0.000 1.151 112 R HN 0.450 nan 8.270 nan 0.000 0.507 113 P HA -0.031 nan 4.420 nan 0.000 0.269 113 P C 0.427 177.667 177.300 -0.101 0.000 1.211 113 P CA 0.343 63.344 63.100 -0.165 0.000 0.781 113 P CB 0.701 32.408 31.700 0.011 0.000 0.877 114 K N 2.153 122.530 120.400 -0.039 0.000 2.034 114 K HA -0.271 4.057 4.320 0.013 0.000 0.214 114 K C 2.155 178.743 176.600 -0.019 0.000 1.051 114 K CA 2.739 59.013 56.287 -0.020 0.000 0.931 114 K CB -2.032 30.473 32.500 0.008 0.000 0.715 114 K HN 0.581 nan 8.250 nan 0.000 0.446 115 A N -0.185 122.624 122.820 -0.018 0.000 1.997 115 A HA 0.029 4.357 4.320 0.013 0.000 0.221 115 A C 2.174 179.749 177.584 -0.016 0.000 1.172 115 A CA 1.843 53.870 52.037 -0.017 0.000 0.645 115 A CB -0.180 18.805 19.000 -0.025 0.000 0.813 115 A HN 0.421 nan 8.150 nan 0.000 0.454 116 L N -0.855 120.349 121.223 -0.032 0.000 2.607 116 L HA 0.257 4.605 4.340 0.013 0.000 0.228 116 L C 1.920 178.845 176.870 0.092 0.000 1.123 116 L CA 0.498 55.339 54.840 0.001 0.000 0.890 116 L CB -0.385 41.577 42.059 -0.162 0.000 1.103 116 L HN 0.326 nan 8.230 nan 0.000 0.468 117 L N 0.011 121.251 121.223 0.028 0.000 2.079 117 L HA -0.228 4.120 4.340 0.013 0.000 0.210 117 L C 2.862 179.746 176.870 0.023 0.000 1.081 117 L CA 1.770 56.620 54.840 0.017 0.000 0.752 117 L CB -0.941 41.111 42.059 -0.011 0.000 0.896 117 L HN 0.465 nan 8.230 nan 0.000 0.433 118 E N 0.694 120.910 120.200 0.027 0.000 2.106 118 E HA 0.019 4.377 4.350 0.013 0.000 0.192 118 E C 1.574 178.176 176.600 0.005 0.000 0.984 118 E CA 1.019 57.427 56.400 0.013 0.000 0.806 118 E CB -0.996 28.712 29.700 0.013 0.000 0.750 118 E HN 0.566 nan 8.360 nan 0.000 0.458 119 G N -1.812 107.020 108.800 0.053 0.000 2.485 119 G HA2 0.383 4.351 3.960 0.013 0.000 0.260 119 G HA3 0.383 4.351 3.960 0.013 0.000 0.260 119 G C 0.788 175.545 174.900 -0.238 0.000 1.459 119 G CA 0.531 45.620 45.100 -0.017 0.000 1.060 119 G HN 0.360 nan 8.290 nan 0.000 0.546 120 R N -2.559 117.562 120.500 -0.631 0.000 1.170 120 R HA -0.135 4.213 4.340 0.013 0.000 0.008 120 R C 1.415 177.413 176.300 -0.505 0.000 0.962 120 R CA 1.608 57.254 56.100 -0.757 0.000 1.989 120 R CB -1.847 28.181 30.300 -0.453 0.000 0.112 120 R HN 1.089 nan 8.270 nan 0.000 0.733 121 K N 1.749 121.958 120.400 -0.319 0.000 2.405 121 K HA 0.309 4.637 4.320 0.013 0.000 0.273 121 K C 1.187 177.491 176.600 -0.494 0.000 1.116 121 K CA 2.185 58.308 56.287 -0.273 0.000 1.155 121 K CB -1.238 31.215 32.500 -0.078 0.000 0.858 121 K HN 1.171 nan 8.250 nan 0.000 0.477 122 G N 0.815 108.930 108.800 -1.141 0.000 2.199 122 G HA2 -0.081 3.886 3.960 0.013 0.000 0.254 122 G HA3 -0.081 3.886 3.960 0.013 0.000 0.254 122 G C 1.599 175.987 174.900 -0.852 0.000 0.982 122 G CA 1.100 45.328 45.100 -1.454 0.000 0.632 122 G HN 1.955 nan 8.290 nan 0.000 0.529 123 A N 0.646 123.103 122.820 -0.605 0.000 1.940 123 A HA 0.012 4.340 4.320 0.013 0.000 0.221 123 A C 1.487 178.970 177.584 -0.168 0.000 1.190 123 A CA 2.292 54.154 52.037 -0.291 0.000 0.647 123 A CB -0.410 18.357 19.000 -0.388 0.000 0.821 123 A HN 1.335 nan 8.150 nan 0.000 0.457 124 E N 0.382 120.276 120.200 -0.510 0.000 2.130 124 E HA 0.537 4.895 4.350 0.013 0.000 0.284 124 E C -0.473 175.760 176.600 -0.611 0.000 1.018 124 E CA 0.419 56.343 56.400 -0.793 0.000 0.817 124 E CB 0.405 29.212 29.700 -1.488 0.000 1.078 124 E HN 0.479 nan 8.360 nan 0.000 0.396 125 E N 1.592 121.640 120.200 -0.254 0.000 2.340 125 E HA 0.593 4.950 4.350 0.013 0.000 0.273 125 E C 0.617 177.181 176.600 -0.060 0.000 0.891 125 E CA -0.566 55.736 56.400 -0.163 0.000 0.757 125 E CB 1.268 30.904 29.700 -0.106 0.000 1.231 125 E HN 0.849 nan 8.360 nan 0.000 0.439 126 G N -0.429 108.362 108.800 -0.016 0.000 2.779 126 G HA2 0.146 4.113 3.960 0.013 0.000 0.284 126 G HA3 0.146 4.113 3.960 0.013 0.000 0.284 126 G C 1.509 176.445 174.900 0.059 0.000 1.326 126 G CA 1.525 46.642 45.100 0.030 0.000 0.983 126 G HN 2.387 nan 8.290 nan 0.000 0.555 127 I N 1.478 122.082 120.570 0.058 0.000 3.298 127 I HA 0.433 4.611 4.170 0.013 0.000 0.327 127 I C 1.179 177.355 176.117 0.098 0.000 1.247 127 I CA 1.910 63.290 61.300 0.132 0.000 1.416 127 I CB -0.929 37.138 38.000 0.113 0.000 1.360 127 I HN 1.995 nan 8.210 nan 0.000 0.507 128 S N 5.966 121.732 115.700 0.110 0.000 2.652 128 S HA 0.782 5.259 4.470 0.013 0.000 0.270 128 S C -0.364 174.286 174.600 0.083 0.000 1.243 128 S CA -0.586 57.660 58.200 0.077 0.000 0.999 128 S CB 1.196 64.433 63.200 0.062 0.000 0.973 128 S HN 1.487 nan 8.310 nan 0.000 0.544 129 L N 2.781 124.039 121.223 0.059 0.000 2.377 129 L HA 0.624 4.972 4.340 0.013 0.000 0.270 129 L C -0.115 176.781 176.870 0.043 0.000 0.991 129 L CA -0.214 54.658 54.840 0.054 0.000 0.851 129 L CB 0.312 42.394 42.059 0.039 0.000 1.218 129 L HN 1.010 nan 8.230 nan 0.000 0.420 140 V N 3.504 123.596 119.914 0.297 0.000 2.325 140 V HA 0.335 4.462 4.120 0.013 0.000 0.280 140 V C 0.612 176.780 176.094 0.122 0.000 1.016 140 V CA -0.825 61.585 62.300 0.184 0.000 0.818 140 V CB 1.588 33.467 31.823 0.092 0.000 1.019 140 V HN 0.730 nan 8.190 nan 0.000 0.434 141 N N 3.761 122.401 118.700 -0.100 0.000 2.383 141 N HA -0.060 4.687 4.740 0.013 0.000 0.295 141 N C 1.155 176.645 175.510 -0.033 0.000 1.281 141 N CA 0.435 53.417 53.050 -0.113 0.000 1.048 141 N CB 0.642 38.760 38.487 -0.614 0.000 1.455 141 N HN 0.821 nan 8.380 nan 0.000 0.488 142 T N -1.010 113.580 114.554 0.060 0.000 3.312 142 T HA 0.079 4.437 4.350 0.013 0.000 0.251 142 T C 0.853 175.590 174.700 0.061 0.000 1.012 142 T CA -0.534 61.589 62.100 0.038 0.000 0.925 142 T CB -0.482 68.412 68.868 0.043 0.000 1.049 142 T HN 0.415 nan 8.240 nan 0.000 0.583 143 T N -1.340 113.274 114.554 0.099 0.000 2.942 143 T HA 0.584 4.942 4.350 0.013 0.000 0.289 143 T C -2.820 171.870 174.700 -0.017 0.000 1.044 143 T CA -2.135 60.042 62.100 0.128 0.000 1.023 143 T CB 2.141 71.216 68.868 0.345 0.000 1.123 143 T HN -0.183 nan 8.240 nan 0.000 0.512 144 P HA 0.283 nan 4.420 nan 0.000 0.253 144 P C -1.117 175.831 177.300 -0.587 0.000 1.459 144 P CA -0.133 62.758 63.100 -0.348 0.000 0.908 144 P CB -0.596 30.846 31.700 -0.430 0.000 1.470 145 Y N -0.557 119.548 120.300 -0.325 0.000 2.509 145 Y HA 0.465 5.022 4.550 0.013 0.000 0.341 145 Y C 0.696 176.111 175.900 -0.809 0.000 1.038 145 Y CA -1.252 56.516 58.100 -0.554 0.000 1.089 145 Y CB 1.565 39.627 38.460 -0.664 0.000 1.241 145 Y HN -0.308 nan 8.280 nan 0.000 0.468 146 I N 3.374 123.692 120.570 -0.420 0.000 2.304 146 I HA 0.252 4.430 4.170 0.013 0.000 0.291 146 I C -0.979 174.987 176.117 -0.251 0.000 1.018 146 I CA -0.046 61.110 61.300 -0.239 0.000 1.260 146 I CB 0.318 38.404 38.000 0.142 0.000 1.390 146 I HN 0.372 nan 8.210 nan 0.000 0.475 147 F N 4.405 124.474 119.950 0.199 0.000 2.458 147 F HA 0.647 5.182 4.527 0.012 0.000 0.330 147 F C 0.536 176.458 175.800 0.202 0.000 1.082 147 F CA -0.869 57.239 58.000 0.179 0.000 0.995 147 F CB 1.650 40.786 39.000 0.227 0.000 1.170 147 F HN 0.406 nan 8.300 nan 0.000 0.478 148 A N 3.831 126.868 122.820 0.362 0.000 2.923 148 A HA 0.566 4.894 4.320 0.013 0.000 0.343 148 A C -0.706 176.982 177.584 0.173 0.000 1.199 148 A CA -0.476 51.709 52.037 0.247 0.000 0.878 148 A CB -0.801 18.331 19.000 0.221 0.000 1.104 148 A HN 0.626 nan 8.150 nan 0.000 0.483 149 I N 1.853 122.497 120.570 0.125 0.000 2.483 149 I HA 0.164 4.342 4.170 0.013 0.000 0.291 149 I C 1.517 177.647 176.117 0.021 0.000 1.112 149 I CA 0.774 62.091 61.300 0.028 0.000 1.350 149 I CB 1.219 39.165 38.000 -0.091 0.000 1.419 149 I HN 0.547 nan 8.210 nan 0.000 0.523 150 G N 3.392 112.212 108.800 0.032 0.000 2.744 150 G HA2 0.210 4.178 3.960 0.013 0.000 0.211 150 G HA3 0.210 4.178 3.960 0.013 0.000 0.211 150 G C 0.559 175.463 174.900 0.007 0.000 1.146 150 G CA 0.172 45.289 45.100 0.029 0.000 0.787 150 G HN 0.556 nan 8.290 nan 0.000 0.534 151 S N -1.765 113.931 115.700 -0.007 0.000 2.790 151 S HA 0.780 5.257 4.470 0.013 0.000 0.292 151 S C -1.387 173.194 174.600 -0.032 0.000 1.197 151 S CA -0.222 57.967 58.200 -0.018 0.000 0.851 151 S CB 1.767 64.958 63.200 -0.016 0.000 1.217 151 S HN 0.962 nan 8.310 nan 0.000 0.526 164 N N -0.900 117.805 118.700 0.008 0.000 2.297 164 N HA 0.411 5.158 4.740 0.013 0.000 0.173 164 N C 1.461 176.983 175.510 0.019 0.000 1.566 164 N CA 0.279 53.337 53.050 0.013 0.000 1.092 164 N CB -0.107 38.389 38.487 0.014 0.000 1.459 164 N HN 0.239 nan 8.380 nan 0.000 0.310 165 G N -0.576 108.238 108.800 0.023 0.000 2.421 165 G HA2 -0.136 3.831 3.960 0.013 0.000 0.217 165 G HA3 -0.136 3.831 3.960 0.013 0.000 0.217 165 G C 1.271 176.193 174.900 0.037 0.000 1.143 165 G CA 1.184 46.303 45.100 0.031 0.000 0.784 165 G HN 0.471 nan 8.290 nan 0.000 0.541 166 T N 1.323 115.895 114.554 0.031 0.000 2.624 166 T HA -0.246 4.112 4.350 0.013 0.000 0.266 166 T C 2.608 177.322 174.700 0.023 0.000 1.050 166 T CA 2.233 64.350 62.100 0.028 0.000 1.163 166 T CB -0.680 68.196 68.868 0.014 0.000 0.861 166 T HN 0.368 nan 8.240 nan 0.000 0.443 167 T N 2.036 116.599 114.554 0.015 0.000 2.592 167 T HA -0.207 4.151 4.350 0.013 0.000 0.267 167 T C 2.028 176.750 174.700 0.037 0.000 1.060 167 T CA 1.470 63.579 62.100 0.015 0.000 1.167 167 T CB -0.416 68.462 68.868 0.017 0.000 0.863 167 T HN 0.352 nan 8.240 nan 0.000 0.431 168 Q N 0.613 120.444 119.800 0.051 0.000 2.291 168 Q HA -0.058 4.290 4.340 0.013 0.000 0.206 168 Q C 2.722 178.780 176.000 0.096 0.000 0.976 168 Q CA 1.781 57.629 55.803 0.075 0.000 0.875 168 Q CB -0.403 28.377 28.738 0.071 0.000 0.927 168 Q HN 0.757 nan 8.270 nan 0.000 0.450 169 K N 0.286 120.740 120.400 0.090 0.000 2.167 169 K HA -0.012 4.316 4.320 0.013 0.000 0.203 169 K C 1.983 178.678 176.600 0.158 0.000 1.052 169 K CA 0.655 57.019 56.287 0.127 0.000 0.956 169 K CB -0.489 32.084 32.500 0.122 0.000 0.735 169 K HN 0.072 nan 8.250 nan 0.000 0.451 170 L N 0.521 121.780 121.223 0.060 0.000 2.291 170 L HA 0.157 4.505 4.340 0.013 0.000 0.214 170 L C 1.350 178.265 176.870 0.074 0.000 1.120 170 L CA 0.630 55.444 54.840 -0.043 0.000 0.799 170 L CB -0.370 41.598 42.059 -0.152 0.000 0.925 170 L HN 0.307 nan 8.230 nan 0.000 0.446 176 G N 1.124 109.806 108.800 -0.197 0.000 2.195 176 G HA2 -0.190 3.778 3.960 0.013 0.000 0.246 176 G HA3 -0.190 3.778 3.960 0.013 0.000 0.246 176 G C -0.008 174.790 174.900 -0.170 0.000 0.984 176 G CA 0.060 45.072 45.100 -0.146 0.000 0.633 176 G HN 0.643 nan 8.290 nan 0.000 0.525 177 D N 1.235 121.453 120.400 -0.305 0.000 2.362 177 D HA 0.527 5.175 4.640 0.013 0.000 0.242 177 D C 0.540 176.759 176.300 -0.134 0.000 1.132 177 D CA 0.448 54.300 54.000 -0.246 0.000 0.907 177 D CB 0.634 41.246 40.800 -0.312 0.000 1.195 177 D HN 0.510 nan 8.370 nan 0.000 0.429 178 E N 0.159 120.407 120.200 0.079 0.000 2.244 178 E HA 0.427 4.785 4.350 0.013 0.000 0.260 178 E C -1.327 175.413 176.600 0.234 0.000 0.884 178 E CA -0.736 55.771 56.400 0.178 0.000 0.777 178 E CB 2.684 32.440 29.700 0.093 0.000 1.197 178 E HN 0.055 nan 8.360 nan 0.000 0.416 179 V N 3.578 123.668 119.914 0.293 0.000 2.448 179 V HA 0.233 4.361 4.120 0.013 0.000 0.295 179 V C -0.925 175.227 176.094 0.097 0.000 1.025 179 V CA -0.619 61.776 62.300 0.160 0.000 0.859 179 V CB 1.689 33.575 31.823 0.104 0.000 0.988 179 V HN 0.582 nan 8.190 nan 0.000 0.431 180 Q N 4.855 124.695 119.800 0.067 0.000 2.304 180 Q HA 0.614 4.962 4.340 0.013 0.000 0.260 180 Q C 0.134 176.151 176.000 0.027 0.000 0.965 180 Q CA 0.408 56.239 55.803 0.047 0.000 0.898 180 Q CB 1.349 30.110 28.738 0.040 0.000 1.196 180 Q HN 0.977 nan 8.270 nan 0.000 0.402 181 V N -0.567 119.359 119.914 0.021 0.000 3.087 181 V HA 0.873 5.001 4.120 0.013 0.000 0.311 181 V C -0.124 175.974 176.094 0.007 0.000 1.333 181 V CA -0.340 61.964 62.300 0.006 0.000 1.054 181 V CB 0.730 32.548 31.823 -0.008 0.000 1.123 181 V HN 0.625 nan 8.190 nan 0.000 0.473 186 V N -1.233 118.679 119.914 -0.004 0.000 0.404 186 V HA -0.188 3.939 4.120 0.013 0.000 0.091 186 V C 0.669 176.765 176.094 0.002 0.000 2.708 186 V CA 4.209 66.509 62.300 0.001 0.000 3.794 186 V CB -1.397 30.426 31.823 -0.001 0.000 1.058 186 V HN 2.843 nan 8.190 nan 0.000 1.110 187 K N -1.592 118.805 120.400 -0.005 0.000 2.409 187 K HA 0.905 5.233 4.320 0.013 0.000 0.252 187 K C -0.920 175.674 176.600 -0.010 0.000 1.036 187 K CA 0.266 56.552 56.287 -0.001 0.000 0.871 187 K CB 2.374 34.866 32.500 -0.013 0.000 1.374 187 K HN 1.139 nan 8.250 nan 0.000 0.459 188 V N 1.581 121.497 119.914 0.004 0.000 3.077 188 V HA 0.456 4.584 4.120 0.013 0.000 0.299 188 V C -2.087 174.025 176.094 0.029 0.000 1.276 188 V CA -0.737 61.559 62.300 -0.006 0.000 0.993 188 V CB 2.385 34.184 31.823 -0.039 0.000 1.076 188 V HN 1.154 nan 8.190 nan 0.000 0.434 189 D N 2.053 122.459 120.400 0.009 0.000 2.469 189 D HA 0.481 5.129 4.640 0.013 0.000 0.251 189 D C -0.511 175.827 176.300 0.063 0.000 1.173 189 D CA -0.284 53.733 54.000 0.029 0.000 0.882 189 D CB 1.864 42.641 40.800 -0.038 0.000 1.129 189 D HN 0.395 nan 8.370 nan 0.000 0.549 190 S N 0.956 116.745 115.700 0.147 0.000 2.651 190 S HA 0.682 5.160 4.470 0.013 0.000 0.291 190 S C 0.046 174.745 174.600 0.165 0.000 1.141 190 S CA -0.706 57.578 58.200 0.141 0.000 1.027 190 S CB 0.814 64.082 63.200 0.113 0.000 1.043 190 S HN 0.747 nan 8.310 nan 0.000 0.530 191 L N 4.159 125.471 121.223 0.148 0.000 2.325 191 L HA 0.493 4.841 4.340 0.013 0.000 0.284 191 L C 0.528 177.470 176.870 0.119 0.000 1.089 191 L CA -0.794 54.120 54.840 0.124 0.000 0.836 191 L CB -1.391 40.739 42.059 0.118 0.000 1.184 191 L HN 0.971 nan 8.230 nan 0.000 0.444 192 N N 1.287 120.054 118.700 0.110 0.000 2.294 192 N HA 0.046 4.794 4.740 0.013 0.000 0.248 192 N C 0.532 176.044 175.510 0.003 0.000 1.300 192 N CA 0.118 53.214 53.050 0.077 0.000 0.925 192 N CB 0.318 38.875 38.487 0.117 0.000 1.188 192 N HN 0.561 nan 8.380 nan 0.000 0.512 193 D N -1.974 118.398 120.400 -0.046 0.000 2.228 193 D HA -0.196 4.451 4.640 0.013 0.000 0.203 193 D C 1.150 177.419 176.300 -0.052 0.000 0.988 193 D CA 1.972 55.921 54.000 -0.086 0.000 0.864 193 D CB -0.478 40.264 40.800 -0.096 0.000 0.928 193 D HN 0.653 nan 8.370 nan 0.000 0.469 194 Y N -1.385 118.897 120.300 -0.029 0.000 2.458 194 Y HA 0.490 5.047 4.550 0.013 0.000 0.256 194 Y C 2.015 177.902 175.900 -0.022 0.000 1.159 194 Y CA 0.603 58.681 58.100 -0.037 0.000 1.261 194 Y CB 0.197 38.640 38.460 -0.028 0.000 1.119 194 Y HN 0.127 nan 8.280 nan 0.000 0.524 195 G N -0.797 108.006 108.800 0.006 0.000 2.201 195 G HA2 -0.128 3.840 3.960 0.013 0.000 0.212 195 G HA3 -0.128 3.840 3.960 0.013 0.000 0.212 195 G C -0.174 174.744 174.900 0.030 0.000 0.994 195 G CA 0.159 45.274 45.100 0.024 0.000 0.644 195 G HN 0.383 nan 8.290 nan 0.000 0.508 196 E N -0.114 120.101 120.200 0.025 0.000 2.242 196 E HA 0.678 5.036 4.350 0.013 0.000 0.275 196 E C 0.598 177.219 176.600 0.035 0.000 1.002 196 E CA 0.220 56.633 56.400 0.021 0.000 0.841 196 E CB 1.270 30.973 29.700 0.006 0.000 1.109 196 E HN 1.097 nan 8.360 nan 0.000 0.394 197 L N 3.344 124.579 121.223 0.020 0.000 2.282 197 L HA 0.344 4.692 4.340 0.013 0.000 0.287 197 L C 0.456 177.313 176.870 -0.022 0.000 1.075 197 L CA -0.311 54.541 54.840 0.020 0.000 0.839 197 L CB -0.248 41.817 42.059 0.010 0.000 1.219 197 L HN 0.405 nan 8.230 nan 0.000 0.434 198 Q N 1.454 121.251 119.800 -0.006 0.000 2.248 198 Q HA 0.753 5.101 4.340 0.013 0.000 0.263 198 Q C -0.430 175.391 176.000 -0.297 0.000 1.007 198 Q CA -0.751 54.944 55.803 -0.181 0.000 0.877 198 Q CB 2.026 30.645 28.738 -0.199 0.000 1.315 198 Q HN 0.799 nan 8.270 nan 0.000 0.454 199 T N 0.247 114.445 114.554 -0.594 0.000 2.945 199 T HA 0.658 5.016 4.350 0.013 0.000 0.286 199 T C -1.057 173.115 174.700 -0.881 0.000 1.025 199 T CA -0.628 61.180 62.100 -0.487 0.000 1.039 199 T CB 0.619 69.319 68.868 -0.280 0.000 1.068 199 T HN 0.455 nan 8.240 nan 0.000 0.497 200 W N -0.303 120.948 121.300 -0.081 0.000 3.137 200 W HA 0.480 5.147 4.660 0.012 0.000 0.324 200 W C -0.407 176.066 176.519 -0.076 0.000 1.253 200 W CA -0.946 56.350 57.345 -0.082 0.000 1.183 200 W CB 0.721 30.116 29.460 -0.108 0.000 1.424 200 W HN 0.531 nan 8.180 nan 0.000 0.566 201 T N 1.687 116.349 114.554 0.180 0.000 2.902 201 T HA 0.702 5.060 4.350 0.013 0.000 0.280 201 T C -0.556 174.184 174.700 0.068 0.000 0.992 201 T CA -0.312 61.839 62.100 0.085 0.000 1.015 201 T CB 1.229 70.131 68.868 0.056 0.000 1.044 201 T HN 0.108 nan 8.240 nan 0.000 0.520 202 I N 0.000 120.592 120.570 0.036 0.000 2.984 202 I HA 0.000 4.178 4.170 0.013 0.000 0.288 202 I CA 0.000 61.314 61.300 0.023 0.000 1.566 202 I CB 0.000 38.009 38.000 0.016 0.000 1.214 202 I HN 0.000 nan 8.210 nan 0.000 0.494