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 1doa_1_B DATA FIRST_RESID 5 DATA SEQUENCE EPTAEQLAQI AAENEEDEHS VNYKPPAQKS IQEIQELDKD DESLRKYKEA DATA SEQUENCE LLGRVAVSAD PNVPNVVVTR LTLVCSTAPG PLELDLTGDL ESFKKQSFVL DATA SEQUENCE KEGVEYRIKI SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE DATA SEQUENCE EYEFLTPMEE APKGMLARGS YNIKSRFTDD DRTDHLSWEW NLTIKKEWKD 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.592 176.600 -0.013 0.000 1.382 5 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 5 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 6 P HA 0.168 nan 4.420 nan 0.000 0.210 6 P C 0.375 177.662 177.300 -0.023 0.000 1.192 6 P CA 1.296 64.383 63.100 -0.023 0.000 0.913 6 P CB 0.441 32.121 31.700 -0.033 0.000 0.774 7 T N -1.627 112.910 114.554 -0.029 0.000 2.900 7 T HA 0.705 5.056 4.350 0.001 0.000 0.303 7 T C -0.462 174.224 174.700 -0.023 0.000 1.142 7 T CA -0.305 61.780 62.100 -0.026 0.000 1.007 7 T CB 2.305 71.149 68.868 -0.040 0.000 1.156 7 T HN 0.133 nan 8.240 nan 0.000 0.490 8 A N 0.783 123.593 122.820 -0.016 0.000 3.907 8 A HA 0.809 5.130 4.320 0.001 0.000 0.166 8 A C 0.332 177.909 177.584 -0.012 0.000 0.948 8 A CA -0.219 51.810 52.037 -0.014 0.000 1.077 8 A CB 0.360 19.355 19.000 -0.010 0.000 1.553 8 A HN 0.612 nan 8.150 nan 0.000 0.740 9 E N -0.156 120.040 120.200 -0.008 0.000 2.496 9 E HA 0.123 4.474 4.350 0.001 0.000 0.200 9 E C 0.607 177.206 176.600 -0.002 0.000 1.016 9 E CA -0.001 56.395 56.400 -0.005 0.000 0.962 9 E CB 0.463 30.159 29.700 -0.006 0.000 1.071 9 E HN 0.580 nan 8.360 nan 0.000 0.457 10 Q N 0.346 120.145 119.800 -0.001 0.000 2.329 10 Q HA 0.114 4.454 4.340 0.001 0.000 0.208 10 Q C 1.419 177.422 176.000 0.005 0.000 0.934 10 Q CA -0.042 55.761 55.803 0.001 0.000 0.951 10 Q CB 0.104 28.843 28.738 0.001 0.000 1.017 10 Q HN 0.336 nan 8.270 nan 0.000 0.490 11 L N -0.875 120.352 121.223 0.007 0.000 2.156 11 L HA -0.080 4.260 4.340 0.001 0.000 0.208 11 L C 2.333 179.209 176.870 0.009 0.000 1.095 11 L CA 0.867 55.715 54.840 0.015 0.000 0.770 11 L CB -0.435 41.635 42.059 0.019 0.000 0.914 11 L HN 0.278 nan 8.230 nan 0.000 0.439 12 A N -0.427 122.395 122.820 0.004 0.000 1.969 12 A HA -0.247 4.073 4.320 0.001 0.000 0.218 12 A C 2.281 179.863 177.584 -0.003 0.000 1.169 12 A CA 1.512 53.549 52.037 -0.001 0.000 0.635 12 A CB -0.433 18.566 19.000 -0.002 0.000 0.810 12 A HN 0.484 nan 8.150 nan 0.000 0.445 13 Q N -0.368 119.431 119.800 -0.001 0.000 2.230 13 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 13 Q C 1.737 177.736 176.000 -0.002 0.000 0.963 13 Q CA 0.996 56.798 55.803 -0.001 0.000 0.866 13 Q CB -0.208 28.530 28.738 -0.000 0.000 0.931 13 Q HN 0.713 nan 8.270 nan 0.000 0.452 14 I N 1.022 121.593 120.570 0.001 0.000 2.530 14 I HA -0.196 3.974 4.170 0.001 0.000 0.257 14 I C 1.446 177.558 176.117 -0.008 0.000 1.179 14 I CA 0.577 61.877 61.300 0.001 0.000 1.440 14 I CB -0.311 37.695 38.000 0.010 0.000 1.087 14 I HN 0.163 nan 8.210 nan 0.000 0.440 15 A N 1.239 124.052 122.820 -0.012 0.000 2.358 15 A HA 0.289 4.609 4.320 0.001 0.000 0.232 15 A C 1.481 179.055 177.584 -0.018 0.000 1.498 15 A CA 0.600 52.625 52.037 -0.020 0.000 1.400 15 A CB -0.882 18.105 19.000 -0.022 0.000 0.852 15 A HN 0.368 nan 8.150 nan 0.000 0.605 16 A N -0.480 122.332 122.820 -0.014 0.000 2.648 16 A HA 0.446 4.766 4.320 0.001 0.000 0.269 16 A C 0.796 178.372 177.584 -0.014 0.000 1.392 16 A CA 0.363 52.394 52.037 -0.011 0.000 1.019 16 A CB -0.229 18.767 19.000 -0.007 0.000 1.009 16 A HN 0.686 nan 8.150 nan 0.000 0.565 17 E N -1.393 118.794 120.200 -0.022 0.000 3.730 17 E HA 0.102 4.453 4.350 0.001 0.000 0.233 17 E C 0.761 177.340 176.600 -0.034 0.000 1.281 17 E CA -0.280 56.103 56.400 -0.028 0.000 1.519 17 E CB -0.134 29.543 29.700 -0.037 0.000 2.292 17 E HN 0.299 nan 8.360 nan 0.000 0.655 18 N N 1.283 119.957 118.700 -0.043 0.000 1.117 18 N HA -0.300 4.440 4.740 0.001 0.000 0.114 18 N C -0.449 175.031 175.510 -0.049 0.000 0.673 18 N CA 1.907 54.929 53.050 -0.047 0.000 0.828 18 N CB -0.416 38.047 38.487 -0.040 0.000 1.151 18 N HN 0.259 nan 8.380 nan 0.000 0.657 19 E N 0.677 120.849 120.200 -0.047 0.000 2.113 19 E HA 0.255 4.606 4.350 0.001 0.000 0.273 19 E C -0.601 175.964 176.600 -0.057 0.000 0.924 19 E CA -0.109 56.256 56.400 -0.057 0.000 0.764 19 E CB 0.498 30.162 29.700 -0.060 0.000 1.104 19 E HN 0.432 nan 8.360 nan 0.000 0.406 20 E N 2.997 123.161 120.200 -0.059 0.000 1.728 20 E HA -0.030 4.320 4.350 0.001 0.000 0.184 20 E C -0.509 176.092 176.600 0.002 0.000 0.835 20 E CA 0.077 56.454 56.400 -0.037 0.000 1.178 20 E CB 0.128 29.839 29.700 0.018 0.000 3.283 20 E HN 0.594 nan 8.360 nan 0.000 0.662 21 D N 1.057 121.442 120.400 -0.023 0.000 2.328 21 D HA -0.011 4.629 4.640 0.001 0.000 0.221 21 D C 1.465 177.752 176.300 -0.021 0.000 1.072 21 D CA 0.126 54.124 54.000 -0.003 0.000 0.850 21 D CB 0.807 41.593 40.800 -0.022 0.000 0.922 21 D HN 0.327 nan 8.370 nan 0.000 0.516 22 E N 1.051 121.203 120.200 -0.081 0.000 2.008 22 E HA -0.162 4.188 4.350 0.001 0.000 0.191 22 E C 0.018 176.599 176.600 -0.031 0.000 0.986 22 E CA 0.350 56.696 56.400 -0.090 0.000 0.807 22 E CB -0.189 29.418 29.700 -0.155 0.000 0.766 22 E HN 0.299 nan 8.360 nan 0.000 0.450 23 H N 0.818 119.883 119.070 -0.008 0.000 1.478 23 H HA -0.149 4.408 4.556 0.000 0.000 0.331 23 H C -0.848 174.479 175.328 -0.001 0.000 0.763 23 H CA 0.353 56.398 56.048 -0.004 0.000 1.113 23 H CB -0.857 28.901 29.762 -0.006 0.000 1.461 23 H HN 0.069 nan 8.280 nan 0.000 0.248 24 S N -0.583 115.176 115.700 0.098 0.000 2.537 24 S HA 0.410 4.881 4.470 0.001 0.000 0.270 24 S C -0.486 174.149 174.600 0.057 0.000 1.142 24 S CA -1.250 56.990 58.200 0.066 0.000 0.870 24 S CB 1.554 64.780 63.200 0.044 0.000 1.112 24 S HN 0.117 nan 8.310 nan 0.000 0.466 25 V N 3.113 123.059 119.914 0.052 0.000 2.390 25 V HA 0.146 4.267 4.120 0.001 0.000 0.260 25 V C 0.316 176.446 176.094 0.060 0.000 1.043 25 V CA -0.457 61.872 62.300 0.049 0.000 1.047 25 V CB -1.372 30.477 31.823 0.043 0.000 1.066 25 V HN 0.846 nan 8.190 nan 0.000 0.481 26 N N 3.713 122.447 118.700 0.056 0.000 2.225 26 N HA -0.117 4.623 4.740 0.001 0.000 0.257 26 N C 0.620 176.199 175.510 0.115 0.000 1.252 26 N CA 0.198 53.292 53.050 0.075 0.000 0.833 26 N CB 0.112 38.625 38.487 0.045 0.000 1.068 26 N HN 0.678 nan 8.380 nan 0.000 0.468 27 Y N 3.052 123.353 120.300 0.001 0.000 2.014 27 Y HA -0.222 4.329 4.550 0.001 0.000 0.270 27 Y C 0.040 175.942 175.900 0.004 0.000 1.145 27 Y CA 1.701 59.803 58.100 0.003 0.000 1.106 27 Y CB 0.001 38.462 38.460 0.001 0.000 0.968 27 Y HN 0.623 nan 8.280 nan 0.000 0.484 28 K N -0.169 120.019 120.400 -0.354 0.000 2.623 28 K HA -0.059 4.261 4.320 0.001 0.000 1.023 28 K C -2.823 173.294 176.600 -0.804 0.000 1.051 28 K CA 0.164 56.194 56.287 -0.428 0.000 1.015 28 K CB -1.186 31.148 32.500 -0.278 0.000 3.339 28 K HN 0.168 nan 8.250 nan 0.000 0.132 29 P HA 0.047 nan 4.420 nan 0.000 0.267 29 P C -2.150 174.994 177.300 -0.261 0.000 1.200 29 P CA -0.718 62.181 63.100 -0.336 0.000 0.772 29 P CB 0.116 31.752 31.700 -0.107 0.000 0.855 30 P HA 0.234 nan 4.420 nan 0.000 0.281 30 P C -0.687 176.593 177.300 -0.032 0.000 1.249 30 P CA -0.449 62.610 63.100 -0.068 0.000 0.810 30 P CB 0.739 32.446 31.700 0.011 0.000 1.008 31 A N 2.334 125.140 122.820 -0.023 0.000 2.536 31 A HA -0.032 4.288 4.320 0.001 0.000 0.234 31 A C 0.803 178.390 177.584 0.006 0.000 1.076 31 A CA 0.146 52.177 52.037 -0.010 0.000 0.769 31 A CB -0.423 18.574 19.000 -0.005 0.000 1.020 31 A HN 0.541 nan 8.150 nan 0.000 0.508 32 Q N 0.686 120.492 119.800 0.009 0.000 3.247 32 Q HA 0.117 4.457 4.340 0.001 0.000 0.326 32 Q C 0.186 176.198 176.000 0.020 0.000 1.402 32 Q CA 0.227 56.041 55.803 0.018 0.000 0.994 32 Q CB -0.103 28.645 28.738 0.018 0.000 1.647 32 Q HN 0.685 nan 8.270 nan 0.000 0.523 33 K N -0.118 120.295 120.400 0.022 0.000 2.273 33 K HA 0.285 4.605 4.320 0.001 0.000 0.240 33 K C -0.035 176.581 176.600 0.027 0.000 1.056 33 K CA -0.129 56.171 56.287 0.023 0.000 0.910 33 K CB 0.601 33.115 32.500 0.023 0.000 1.196 33 K HN 0.352 nan 8.250 nan 0.000 0.509 34 S N -0.717 114.999 115.700 0.026 0.000 2.618 34 S HA 0.312 4.782 4.470 0.001 0.000 0.277 34 S C 1.104 175.719 174.600 0.026 0.000 1.138 34 S CA -0.925 57.292 58.200 0.028 0.000 0.844 34 S CB 0.691 63.907 63.200 0.026 0.000 1.127 34 S HN 0.596 nan 8.310 nan 0.000 0.474 35 I N 1.060 121.646 120.570 0.026 0.000 2.113 35 I HA -0.292 3.878 4.170 0.001 0.000 0.242 35 I C 2.949 179.078 176.117 0.020 0.000 1.064 35 I CA 2.087 63.400 61.300 0.022 0.000 1.320 35 I CB -0.383 37.631 38.000 0.024 0.000 1.028 35 I HN 0.850 nan 8.210 nan 0.000 0.406 36 Q N 0.709 120.521 119.800 0.020 0.000 2.124 36 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 36 Q C 2.060 178.071 176.000 0.019 0.000 0.977 36 Q CA 1.651 57.464 55.803 0.018 0.000 0.850 36 Q CB 0.067 28.815 28.738 0.017 0.000 0.901 36 Q HN 0.509 nan 8.270 nan 0.000 0.429 37 E N -0.086 120.126 120.200 0.020 0.000 2.106 37 E HA -0.174 4.177 4.350 0.001 0.000 0.192 37 E C 1.940 178.554 176.600 0.023 0.000 0.984 37 E CA 0.826 57.238 56.400 0.020 0.000 0.806 37 E CB 0.055 29.767 29.700 0.020 0.000 0.750 37 E HN 0.387 nan 8.360 nan 0.000 0.458 38 I N 1.031 121.615 120.570 0.024 0.000 2.226 38 I HA -0.227 3.944 4.170 0.001 0.000 0.245 38 I C 2.384 178.519 176.117 0.030 0.000 1.100 38 I CA 1.287 62.604 61.300 0.029 0.000 1.374 38 I CB -0.898 37.116 38.000 0.024 0.000 1.057 38 I HN 0.112 nan 8.210 nan 0.000 0.413 39 Q N 1.096 120.910 119.800 0.024 0.000 2.226 39 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 39 Q C 1.805 177.820 176.000 0.024 0.000 0.975 39 Q CA 1.480 57.297 55.803 0.023 0.000 0.866 39 Q CB -0.098 28.651 28.738 0.018 0.000 0.915 39 Q HN 0.730 nan 8.270 nan 0.000 0.440 40 E N -1.481 118.733 120.200 0.023 0.000 2.481 40 E HA 0.036 4.387 4.350 0.001 0.000 0.198 40 E C 1.394 178.007 176.600 0.022 0.000 1.027 40 E CA -0.117 56.295 56.400 0.021 0.000 0.900 40 E CB -0.098 29.612 29.700 0.017 0.000 0.993 40 E HN 0.288 nan 8.360 nan 0.000 0.482 41 L N 0.891 122.130 121.223 0.027 0.000 2.083 41 L HA -0.051 4.289 4.340 0.001 0.000 0.209 41 L C 0.581 177.467 176.870 0.026 0.000 1.083 41 L CA 1.201 56.057 54.840 0.027 0.000 0.752 41 L CB 0.042 42.121 42.059 0.034 0.000 0.899 41 L HN 0.183 nan 8.230 nan 0.000 0.433 42 D N -1.361 119.057 120.400 0.030 0.000 3.118 42 D HA 0.033 4.673 4.640 0.001 0.000 0.286 42 D C 0.471 176.787 176.300 0.027 0.000 1.255 42 D CA -0.028 53.987 54.000 0.026 0.000 0.748 42 D CB 1.130 41.947 40.800 0.028 0.000 1.332 42 D HN -0.144 nan 8.370 nan 0.000 0.575 43 K N 1.344 121.758 120.400 0.023 0.000 2.211 43 K HA -0.152 4.168 4.320 0.001 0.000 0.204 43 K C 1.524 178.135 176.600 0.019 0.000 1.047 43 K CA 1.547 57.847 56.287 0.022 0.000 0.935 43 K CB 0.095 32.605 32.500 0.018 0.000 0.728 43 K HN 0.331 nan 8.250 nan 0.000 0.452 44 D N -0.877 119.533 120.400 0.016 0.000 2.219 44 D HA -0.186 4.455 4.640 0.001 0.000 0.205 44 D C -0.189 176.119 176.300 0.012 0.000 0.970 44 D CA 0.685 54.693 54.000 0.012 0.000 0.851 44 D CB -0.342 40.464 40.800 0.010 0.000 0.943 44 D HN 0.196 nan 8.370 nan 0.000 0.488 45 D N 0.833 121.242 120.400 0.015 0.000 2.393 45 D HA 0.041 4.681 4.640 0.001 0.000 0.232 45 D C 1.106 177.419 176.300 0.021 0.000 1.192 45 D CA -0.206 53.802 54.000 0.014 0.000 0.882 45 D CB 1.064 41.871 40.800 0.011 0.000 1.038 45 D HN 0.076 nan 8.370 nan 0.000 0.499 46 E N 2.041 122.252 120.200 0.017 0.000 2.097 46 E HA -0.268 4.082 4.350 0.001 0.000 0.196 46 E C 1.589 178.206 176.600 0.029 0.000 1.000 46 E CA 1.146 57.558 56.400 0.021 0.000 0.804 46 E CB 0.126 29.835 29.700 0.015 0.000 0.740 46 E HN 0.426 nan 8.360 nan 0.000 0.454 47 S N -0.420 115.292 115.700 0.020 0.000 2.370 47 S HA -0.156 4.314 4.470 0.001 0.000 0.226 47 S C 1.884 176.512 174.600 0.046 0.000 1.033 47 S CA 1.008 59.219 58.200 0.019 0.000 1.011 47 S CB -0.213 62.980 63.200 -0.012 0.000 0.852 47 S HN 0.282 nan 8.310 nan 0.000 0.457 48 L N 1.759 123.010 121.223 0.046 0.000 2.156 48 L HA 0.189 4.530 4.340 0.001 0.000 0.208 48 L C 2.562 179.526 176.870 0.157 0.000 1.095 48 L CA 1.463 56.366 54.840 0.105 0.000 0.770 48 L CB -0.715 41.386 42.059 0.070 0.000 0.914 48 L HN 0.271 nan 8.230 nan 0.000 0.439 49 R N -0.747 119.809 120.500 0.093 0.000 2.092 49 R HA -0.146 4.194 4.340 0.001 0.000 0.231 49 R C 2.165 178.513 176.300 0.080 0.000 1.119 49 R CA 1.132 57.277 56.100 0.075 0.000 0.970 49 R CB -0.196 30.133 30.300 0.047 0.000 0.864 49 R HN 0.328 nan 8.270 nan 0.000 0.440 50 K N -0.338 120.115 120.400 0.089 0.000 2.097 50 K HA -0.186 4.135 4.320 0.001 0.000 0.205 50 K C 1.927 178.602 176.600 0.125 0.000 1.050 50 K CA 1.271 57.609 56.287 0.084 0.000 0.938 50 K CB -0.206 32.339 32.500 0.074 0.000 0.718 50 K HN 0.130 nan 8.250 nan 0.000 0.442 51 Y N 2.119 122.424 120.300 0.007 0.000 2.163 51 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 51 Y C 1.651 177.556 175.900 0.009 0.000 1.136 51 Y CA 1.572 59.676 58.100 0.007 0.000 1.147 51 Y CB 0.095 38.559 38.460 0.006 0.000 0.987 51 Y HN -0.116 nan 8.280 nan 0.000 0.509 52 K N -0.030 120.373 120.400 0.005 0.000 2.097 52 K HA -0.186 4.135 4.320 0.001 0.000 0.205 52 K C 2.139 178.695 176.600 -0.073 0.000 1.050 52 K CA 1.450 57.678 56.287 -0.098 0.000 0.938 52 K CB -0.217 32.281 32.500 -0.004 0.000 0.718 52 K HN 0.424 nan 8.250 nan 0.000 0.442 53 E N 0.949 121.139 120.200 -0.017 0.000 2.077 53 E HA -0.195 4.155 4.350 0.001 0.000 0.193 53 E C 1.978 178.564 176.600 -0.024 0.000 0.989 53 E CA 1.027 57.421 56.400 -0.011 0.000 0.800 53 E CB -0.009 29.696 29.700 0.010 0.000 0.746 53 E HN 0.308 nan 8.360 nan 0.000 0.452 54 A N 0.854 123.657 122.820 -0.028 0.000 1.902 54 A HA -0.151 4.169 4.320 0.001 0.000 0.217 54 A C 2.164 179.713 177.584 -0.058 0.000 1.181 54 A CA 1.107 53.127 52.037 -0.028 0.000 0.623 54 A CB -0.517 18.478 19.000 -0.007 0.000 0.818 54 A HN 0.270 nan 8.150 nan 0.000 0.443 55 L N -1.034 120.113 121.223 -0.127 0.000 2.068 55 L HA -0.016 4.324 4.340 0.001 0.000 0.204 55 L C 2.219 179.049 176.870 -0.068 0.000 1.076 55 L CA 0.799 55.558 54.840 -0.135 0.000 0.753 55 L CB -0.321 41.579 42.059 -0.264 0.000 0.910 55 L HN 0.323 nan 8.230 nan 0.000 0.439 56 L N -0.951 120.234 121.223 -0.062 0.000 2.509 56 L HA 0.192 4.533 4.340 0.001 0.000 0.222 56 L C 1.456 178.324 176.870 -0.002 0.000 1.123 56 L CA 0.340 55.167 54.840 -0.021 0.000 0.856 56 L CB -0.680 41.365 42.059 -0.023 0.000 0.985 56 L HN 0.446 nan 8.230 nan 0.000 0.456 57 G N 2.056 110.851 108.800 -0.008 0.000 2.550 57 G HA2 -0.309 3.651 3.960 0.001 0.000 0.277 57 G HA3 -0.309 3.651 3.960 0.001 0.000 0.277 57 G C -0.062 174.836 174.900 -0.003 0.000 1.190 57 G CA 0.275 45.373 45.100 -0.003 0.000 0.971 57 G HN 0.529 nan 8.290 nan 0.000 0.559 58 R N -2.209 118.289 120.500 -0.004 0.000 2.563 58 R HA 0.612 4.952 4.340 0.001 0.000 0.262 58 R C 0.091 176.388 176.300 -0.005 0.000 1.128 58 R CA -0.495 55.603 56.100 -0.003 0.000 0.969 58 R CB 0.863 31.161 30.300 -0.002 0.000 1.251 58 R HN 2.008 nan 8.270 nan 0.000 0.442 59 V N 0.062 119.974 119.914 -0.002 0.000 3.776 59 V HA -0.153 3.968 4.120 0.001 0.000 0.536 59 V C 0.581 176.670 176.094 -0.008 0.000 0.710 59 V CA 1.289 63.586 62.300 -0.004 0.000 2.197 59 V CB -1.512 30.308 31.823 -0.005 0.000 2.422 59 V HN 2.426 nan 8.190 nan 0.000 0.508 60 A N -1.811 121.003 122.820 -0.009 0.000 2.009 60 A HA 0.227 4.547 4.320 0.001 0.000 0.247 60 A C -0.707 176.870 177.584 -0.011 0.000 1.355 60 A CA 0.467 52.496 52.037 -0.014 0.000 0.696 60 A CB -1.475 17.510 19.000 -0.024 0.000 1.175 60 A HN 2.286 nan 8.150 nan 0.000 0.279 61 V N 4.046 123.956 119.914 -0.007 0.000 2.462 61 V HA 0.576 4.697 4.120 0.001 0.000 0.288 61 V C 0.872 176.964 176.094 -0.003 0.000 1.020 61 V CA 0.088 62.387 62.300 -0.002 0.000 0.857 61 V CB 1.486 33.312 31.823 0.005 0.000 1.013 61 V HN 1.629 nan 8.190 nan 0.000 0.431 62 S N 4.433 120.129 115.700 -0.006 0.000 2.354 62 S HA 0.658 5.128 4.470 0.001 0.000 0.209 62 S C 1.039 175.639 174.600 -0.001 0.000 1.248 62 S CA 0.161 58.358 58.200 -0.006 0.000 1.211 62 S CB 0.115 63.308 63.200 -0.012 0.000 0.896 62 S HN 1.477 nan 8.310 nan 0.000 0.447 63 A N 1.266 124.085 122.820 -0.001 0.000 2.583 63 A HA 0.055 4.375 4.320 0.001 0.000 0.249 63 A C 0.868 178.457 177.584 0.008 0.000 1.035 63 A CA 0.413 52.452 52.037 0.003 0.000 0.777 63 A CB -0.689 18.312 19.000 0.002 0.000 0.942 63 A HN 0.795 nan 8.150 nan 0.000 0.516 64 D N 2.694 123.100 120.400 0.010 0.000 2.431 64 D HA 0.031 4.671 4.640 0.001 0.000 0.235 64 D C -0.744 175.566 176.300 0.016 0.000 0.980 64 D CA 0.771 54.779 54.000 0.014 0.000 0.912 64 D CB -0.487 40.321 40.800 0.013 0.000 1.056 64 D HN 0.438 nan 8.370 nan 0.000 0.494 65 P HA -0.014 nan 4.420 nan 0.000 0.202 65 P C 1.152 178.462 177.300 0.017 0.000 1.189 65 P CA 0.905 64.013 63.100 0.014 0.000 0.921 65 P CB -0.000 31.707 31.700 0.011 0.000 0.756 66 N N -0.825 117.883 118.700 0.014 0.000 2.061 66 N HA -0.091 4.649 4.740 0.001 0.000 0.193 66 N C -0.187 175.335 175.510 0.019 0.000 1.030 66 N CA 0.507 53.566 53.050 0.015 0.000 0.856 66 N CB -0.213 38.281 38.487 0.011 0.000 1.023 66 N HN -0.144 nan 8.380 nan 0.000 0.424 67 V N 2.415 122.340 119.914 0.018 0.000 2.508 67 V HA 0.175 4.296 4.120 0.001 0.000 0.281 67 V C -1.913 174.201 176.094 0.033 0.000 1.041 67 V CA -1.090 61.224 62.300 0.023 0.000 1.016 67 V CB 1.012 32.845 31.823 0.016 0.000 0.984 67 V HN 0.170 nan 8.190 nan 0.000 0.478 68 P HA 0.283 nan 4.420 nan 0.000 0.279 68 P C 0.688 178.031 177.300 0.072 0.000 1.282 68 P CA -0.557 62.581 63.100 0.064 0.000 0.788 68 P CB 0.646 32.394 31.700 0.081 0.000 1.139 69 N N -0.897 117.861 118.700 0.097 0.000 2.142 69 N HA -0.045 4.695 4.740 0.001 0.000 0.186 69 N C -0.209 175.357 175.510 0.093 0.000 1.023 69 N CA 1.020 54.129 53.050 0.099 0.000 0.852 69 N CB -0.127 38.432 38.487 0.120 0.000 0.998 69 N HN 0.057 nan 8.380 nan 0.000 0.424 70 V N 0.118 120.098 119.914 0.110 0.000 2.628 70 V HA 0.522 4.642 4.120 0.001 0.000 0.306 70 V C -0.730 175.385 176.094 0.036 0.000 1.045 70 V CA -0.939 61.377 62.300 0.027 0.000 0.905 70 V CB 1.997 33.695 31.823 -0.207 0.000 0.997 70 V HN -0.129 nan 8.190 nan 0.000 0.436 71 V N 5.619 125.535 119.914 0.003 0.000 2.568 71 V HA 0.414 4.534 4.120 0.001 0.000 0.276 71 V C -0.579 175.489 176.094 -0.043 0.000 1.002 71 V CA -0.264 62.032 62.300 -0.008 0.000 0.879 71 V CB 1.787 33.611 31.823 0.002 0.000 1.040 71 V HN 0.658 nan 8.190 nan 0.000 0.457 72 V N 6.351 126.201 119.914 -0.107 0.000 2.572 72 V HA 0.217 4.337 4.120 0.001 0.000 0.291 72 V C 1.568 177.593 176.094 -0.116 0.000 1.039 72 V CA 0.921 63.118 62.300 -0.172 0.000 1.055 72 V CB 0.933 32.533 31.823 -0.372 0.000 0.969 72 V HN 0.949 nan 8.190 nan 0.000 0.482 73 T N 4.511 119.009 114.554 -0.093 0.000 2.953 73 T HA 0.153 4.503 4.350 0.001 0.000 0.247 73 T C 0.586 175.229 174.700 -0.095 0.000 1.029 73 T CA 0.563 62.614 62.100 -0.082 0.000 1.144 73 T CB 0.053 68.879 68.868 -0.070 0.000 0.870 73 T HN 0.832 nan 8.240 nan 0.000 0.446 74 R N -0.677 119.766 120.500 -0.097 0.000 2.741 74 R HA 0.699 5.039 4.340 0.001 0.000 0.274 74 R C -2.456 173.792 176.300 -0.087 0.000 1.029 74 R CA -1.022 55.014 56.100 -0.108 0.000 0.880 74 R CB 0.731 30.988 30.300 -0.071 0.000 1.264 74 R HN 0.064 nan 8.270 nan 0.000 0.465 75 L N 0.729 121.886 121.223 -0.111 0.000 2.406 75 L HA 0.541 4.881 4.340 0.001 0.000 0.272 75 L C -1.341 175.488 176.870 -0.068 0.000 0.980 75 L CA 0.101 54.889 54.840 -0.088 0.000 0.831 75 L CB 2.573 44.550 42.059 -0.136 0.000 1.253 75 L HN 0.827 nan 8.230 nan 0.000 0.406 76 T N 4.802 119.339 114.554 -0.029 0.000 2.829 76 T HA 0.486 4.836 4.350 0.001 0.000 0.280 76 T C -0.976 173.743 174.700 0.031 0.000 0.999 76 T CA -0.380 61.721 62.100 0.000 0.000 0.983 76 T CB 1.615 70.479 68.868 -0.007 0.000 0.968 76 T HN 0.372 nan 8.240 nan 0.000 0.446 77 L N 4.790 126.055 121.223 0.070 0.000 2.268 77 L HA 0.455 4.796 4.340 0.001 0.000 0.289 77 L C -0.620 176.306 176.870 0.094 0.000 1.064 77 L CA -0.356 54.561 54.840 0.128 0.000 0.824 77 L CB 0.236 42.407 42.059 0.188 0.000 1.202 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 V N 5.161 125.125 119.914 0.083 0.000 2.405 78 V HA 0.262 4.382 4.120 0.001 0.000 0.264 78 V C 0.152 176.301 176.094 0.092 0.000 1.048 78 V CA -0.247 62.083 62.300 0.050 0.000 0.966 78 V CB 0.572 32.401 31.823 0.011 0.000 1.015 78 V HN 0.903 nan 8.190 nan 0.000 0.477 79 C N 4.562 123.901 119.300 0.066 0.000 2.642 79 C HA 0.436 4.896 4.460 0.001 0.000 0.344 79 C C 1.545 176.544 174.990 0.015 0.000 1.110 79 C CA 0.079 59.151 59.018 0.091 0.000 1.298 79 C CB 1.493 29.335 27.740 0.170 0.000 1.827 79 C HN 0.993 nan 8.230 nan 0.000 0.467 80 S N 2.535 118.254 115.700 0.033 0.000 2.428 80 S HA -0.101 4.370 4.470 0.001 0.000 0.230 80 S C 1.170 175.759 174.600 -0.019 0.000 1.014 80 S CA 1.675 59.875 58.200 0.001 0.000 0.957 80 S CB -0.317 62.895 63.200 0.020 0.000 0.784 80 S HN 0.853 nan 8.310 nan 0.000 0.499 81 T N 1.981 116.552 114.554 0.028 0.000 3.067 81 T HA 0.429 4.779 4.350 0.001 0.000 0.257 81 T C 0.788 175.320 174.700 -0.281 0.000 1.105 81 T CA 0.542 62.663 62.100 0.036 0.000 1.104 81 T CB -0.178 68.852 68.868 0.270 0.000 0.925 81 T HN 0.576 nan 8.240 nan 0.000 0.498 82 A N 2.656 125.205 122.820 -0.452 0.000 2.396 82 A HA 0.446 4.766 4.320 0.001 0.000 0.279 82 A C -1.169 175.980 177.584 -0.723 0.000 1.165 82 A CA -1.160 50.187 52.037 -1.150 0.000 0.824 82 A CB 0.296 18.797 19.000 -0.831 0.000 1.100 82 A HN 0.140 nan 8.150 nan 0.000 0.516 83 P HA 0.008 nan 4.420 nan 0.000 0.215 83 P C 0.929 178.054 177.300 -0.293 0.000 1.157 83 P CA 1.359 64.228 63.100 -0.386 0.000 0.859 83 P CB 0.154 31.672 31.700 -0.304 0.000 0.786 84 G N 0.213 108.820 108.800 -0.321 0.000 2.367 84 G HA2 0.474 4.435 3.960 0.001 0.000 0.314 84 G HA3 0.474 4.435 3.960 0.001 0.000 0.314 84 G C -2.718 172.057 174.900 -0.209 0.000 1.130 84 G CA -1.103 43.871 45.100 -0.210 0.000 0.864 84 G HN -0.029 nan 8.290 nan 0.000 0.486 85 P HA 0.263 nan 4.420 nan 0.000 0.268 85 P C -0.794 176.447 177.300 -0.098 0.000 1.205 85 P CA -0.223 62.814 63.100 -0.105 0.000 0.771 85 P CB 0.876 32.533 31.700 -0.070 0.000 0.858 86 L N 3.232 124.423 121.223 -0.054 0.000 2.353 86 L HA 0.375 4.715 4.340 0.001 0.000 0.270 86 L C 0.396 177.311 176.870 0.075 0.000 1.003 86 L CA 0.244 55.077 54.840 -0.012 0.000 0.862 86 L CB 0.927 43.017 42.059 0.052 0.000 1.221 86 L HN 0.335 nan 8.230 nan 0.000 0.430 87 E N 3.167 123.430 120.200 0.106 0.000 2.423 87 E HA 0.759 5.109 4.350 0.001 0.000 0.269 87 E C -1.275 175.407 176.600 0.137 0.000 0.948 87 E CA -1.001 55.452 56.400 0.087 0.000 0.802 87 E CB 2.979 32.703 29.700 0.040 0.000 1.339 87 E HN 0.253 nan 8.360 nan 0.000 0.445 88 L N 1.662 122.865 121.223 -0.035 0.000 2.555 88 L HA 0.271 4.612 4.340 0.001 0.000 0.264 88 L C -1.267 175.540 176.870 -0.104 0.000 0.972 88 L CA -0.733 53.989 54.840 -0.196 0.000 0.876 88 L CB 1.733 43.336 42.059 -0.761 0.000 1.216 88 L HN 0.335 nan 8.230 nan 0.000 0.415 89 D N 4.650 125.144 120.400 0.157 0.000 2.441 89 D HA 0.132 4.772 4.640 0.001 0.000 0.243 89 D C 0.919 177.261 176.300 0.071 0.000 1.257 89 D CA 0.193 54.245 54.000 0.087 0.000 1.027 89 D CB 0.908 41.762 40.800 0.090 0.000 1.084 89 D HN 0.428 nan 8.370 nan 0.000 0.514 90 L N 2.128 123.276 121.223 -0.125 0.000 2.933 90 L HA 0.009 4.349 4.340 0.001 0.000 0.258 90 L C 0.740 177.545 176.870 -0.108 0.000 1.253 90 L CA 0.245 54.947 54.840 -0.231 0.000 1.096 90 L CB -1.106 40.697 42.059 -0.428 0.000 1.432 90 L HN 0.173 nan 8.230 nan 0.000 0.418 91 T N -3.143 111.387 114.554 -0.040 0.000 2.840 91 T HA 0.704 5.054 4.350 0.001 0.000 0.287 91 T C 0.516 175.205 174.700 -0.019 0.000 0.991 91 T CA -0.058 62.025 62.100 -0.028 0.000 0.964 91 T CB 2.518 71.369 68.868 -0.027 0.000 0.954 91 T HN 0.405 nan 8.240 nan 0.000 0.438 92 G N 4.041 112.833 108.800 -0.014 0.000 2.527 92 G HA2 -0.200 3.761 3.960 0.001 0.000 0.262 92 G HA3 -0.200 3.761 3.960 0.001 0.000 0.262 92 G C -0.469 174.417 174.900 -0.023 0.000 1.153 92 G CA 0.027 45.117 45.100 -0.017 0.000 0.954 92 G HN 1.325 nan 8.290 nan 0.000 0.552 93 D N 1.987 122.353 120.400 -0.056 0.000 2.401 93 D HA 0.318 4.959 4.640 0.001 0.000 0.254 93 D C 1.371 177.575 176.300 -0.160 0.000 1.192 93 D CA 0.095 54.043 54.000 -0.086 0.000 0.885 93 D CB 0.967 41.703 40.800 -0.107 0.000 1.147 93 D HN 0.556 nan 8.370 nan 0.000 0.478 94 L N 0.925 122.109 121.223 -0.066 0.000 2.672 94 L HA 0.013 4.353 4.340 0.001 0.000 0.236 94 L C 1.882 178.767 176.870 0.026 0.000 1.092 94 L CA -0.190 54.659 54.840 0.015 0.000 0.887 94 L CB 0.022 42.226 42.059 0.241 0.000 1.168 94 L HN 0.240 nan 8.230 nan 0.000 0.502 95 E N 0.810 121.010 120.200 -0.000 0.000 2.265 95 E HA -0.164 4.187 4.350 0.001 0.000 0.196 95 E C 2.247 178.836 176.600 -0.017 0.000 0.996 95 E CA 1.452 57.874 56.400 0.036 0.000 0.832 95 E CB -0.253 29.462 29.700 0.023 0.000 0.756 95 E HN 0.536 nan 8.360 nan 0.000 0.491 96 S N 0.509 116.096 115.700 -0.188 0.000 2.400 96 S HA -0.137 4.333 4.470 0.001 0.000 0.232 96 S C 1.936 176.475 174.600 -0.102 0.000 1.025 96 S CA 0.775 58.845 58.200 -0.216 0.000 0.993 96 S CB -0.916 62.048 63.200 -0.394 0.000 0.808 96 S HN 0.268 nan 8.310 nan 0.000 0.478 97 F N 1.986 122.014 119.950 0.130 0.000 2.641 97 F HA 0.163 4.690 4.527 0.000 0.000 0.298 97 F C 2.118 178.035 175.800 0.194 0.000 1.146 97 F CA 0.322 58.421 58.000 0.165 0.000 1.464 97 F CB -0.267 38.872 39.000 0.231 0.000 1.101 97 F HN 0.159 nan 8.300 nan 0.000 0.585 98 K N 0.463 121.031 120.400 0.281 0.000 2.458 98 K HA 0.010 4.330 4.320 0.001 0.000 0.194 98 K C 0.961 177.652 176.600 0.152 0.000 1.024 98 K CA 0.374 56.784 56.287 0.204 0.000 1.108 98 K CB 0.118 32.709 32.500 0.151 0.000 0.846 98 K HN 0.121 nan 8.250 nan 0.000 0.518 99 K N 1.021 121.521 120.400 0.167 0.000 2.817 99 K HA 0.092 4.412 4.320 0.001 0.000 0.183 99 K C -0.795 175.914 176.600 0.181 0.000 1.145 99 K CA 0.006 56.376 56.287 0.139 0.000 1.114 99 K CB 0.672 33.230 32.500 0.095 0.000 0.767 99 K HN 0.028 nan 8.250 nan 0.000 0.453 100 Q N 0.382 120.338 119.800 0.259 0.000 2.215 100 Q HA 0.281 4.622 4.340 0.001 0.000 0.256 100 Q C -0.410 175.821 176.000 0.386 0.000 0.972 100 Q CA -0.705 55.315 55.803 0.361 0.000 0.889 100 Q CB 1.934 31.003 28.738 0.552 0.000 1.281 100 Q HN 0.212 nan 8.270 nan 0.000 0.456 101 S N 0.648 116.588 115.700 0.399 0.000 2.457 101 S HA 0.378 4.849 4.470 0.001 0.000 0.216 101 S C -0.879 173.955 174.600 0.391 0.000 1.392 101 S CA -0.638 57.757 58.200 0.326 0.000 1.102 101 S CB -0.122 63.191 63.200 0.189 0.000 1.114 101 S HN 0.335 nan 8.310 nan 0.000 0.484 102 F N 3.392 123.469 119.950 0.212 0.000 2.439 102 F HA 0.305 4.832 4.527 0.001 0.000 0.356 102 F C 0.704 176.621 175.800 0.195 0.000 1.161 102 F CA -1.315 56.827 58.000 0.236 0.000 1.151 102 F CB 0.616 39.818 39.000 0.336 0.000 1.222 102 F HN 0.521 nan 8.300 nan 0.000 0.558 103 V N 3.543 123.585 119.914 0.214 0.000 2.649 103 V HA 0.621 4.742 4.120 0.001 0.000 0.292 103 V C -0.745 175.441 176.094 0.154 0.000 1.055 103 V CA -0.724 61.671 62.300 0.159 0.000 1.023 103 V CB 1.613 33.516 31.823 0.133 0.000 0.992 103 V HN 0.512 nan 8.190 nan 0.000 0.480 104 L N 3.722 124.907 121.223 -0.062 0.000 2.518 104 L HA 0.506 4.846 4.340 0.001 0.000 0.262 104 L C -0.209 176.306 176.870 -0.592 0.000 0.982 104 L CA -0.744 53.928 54.840 -0.281 0.000 0.873 104 L CB 1.331 43.321 42.059 -0.114 0.000 1.198 104 L HN 0.973 nan 8.230 nan 0.000 0.427 105 K N 3.596 123.213 120.400 -1.305 0.000 2.524 105 K HA 0.055 4.375 4.320 0.001 0.000 0.279 105 K C 0.073 176.361 176.600 -0.520 0.000 0.993 105 K CA 0.222 55.901 56.287 -1.012 0.000 1.030 105 K CB 0.500 32.029 32.500 -1.617 0.000 0.891 105 K HN 0.775 nan 8.250 nan 0.000 0.488 106 E N 3.085 123.095 120.200 -0.316 0.000 2.418 106 E HA 0.070 4.420 4.350 0.001 0.000 0.261 106 E C 0.774 177.300 176.600 -0.123 0.000 1.070 106 E CA 0.026 56.321 56.400 -0.174 0.000 0.931 106 E CB 0.363 29.996 29.700 -0.111 0.000 0.954 106 E HN 0.825 nan 8.360 nan 0.000 0.439 107 G N 1.194 109.958 108.800 -0.060 0.000 2.196 107 G HA2 -0.366 3.594 3.960 0.001 0.000 0.268 107 G HA3 -0.366 3.594 3.960 0.001 0.000 0.268 107 G C 0.418 175.334 174.900 0.027 0.000 0.975 107 G CA 0.512 45.606 45.100 -0.009 0.000 0.648 107 G HN 1.119 nan 8.290 nan 0.000 0.538 108 V N -1.557 118.368 119.914 0.018 0.000 2.555 108 V HA 0.655 4.776 4.120 0.001 0.000 0.286 108 V C 0.412 176.630 176.094 0.207 0.000 1.044 108 V CA -1.026 61.336 62.300 0.102 0.000 1.026 108 V CB 1.312 33.214 31.823 0.132 0.000 0.981 108 V HN 0.348 nan 8.190 nan 0.000 0.480 109 E N 4.291 124.615 120.200 0.206 0.000 2.373 109 E HA 0.487 4.837 4.350 0.001 0.000 0.267 109 E C -0.799 175.998 176.600 0.327 0.000 1.032 109 E CA 0.065 56.602 56.400 0.228 0.000 0.889 109 E CB 0.845 30.616 29.700 0.119 0.000 0.984 109 E HN 0.904 nan 8.360 nan 0.000 0.425 110 Y N -0.407 119.932 120.300 0.066 0.000 2.764 110 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 110 Y C -1.331 174.591 175.900 0.037 0.000 1.280 110 Y CA -1.577 56.564 58.100 0.068 0.000 1.065 110 Y CB 1.106 39.629 38.460 0.105 0.000 1.319 110 Y HN 0.529 nan 8.280 nan 0.000 0.453 111 R N 1.029 121.481 120.500 -0.080 0.000 2.692 111 R HA 0.744 5.085 4.340 0.001 0.000 0.269 111 R C -2.059 174.206 176.300 -0.059 0.000 1.030 111 R CA -0.947 55.025 56.100 -0.214 0.000 0.882 111 R CB 1.937 32.133 30.300 -0.173 0.000 1.250 111 R HN 0.754 nan 8.270 nan 0.000 0.465 112 I N 1.422 121.907 120.570 -0.142 0.000 2.359 112 I HA 0.324 4.494 4.170 0.001 0.000 0.294 112 I C -0.126 175.930 176.117 -0.102 0.000 0.987 112 I CA -0.733 60.512 61.300 -0.092 0.000 1.225 112 I CB 1.691 39.586 38.000 -0.175 0.000 1.366 112 I HN 0.535 nan 8.210 nan 0.000 0.466 113 K N 7.864 128.235 120.400 -0.049 0.000 2.347 113 K HA 0.495 4.816 4.320 0.001 0.000 0.262 113 K C -0.882 175.724 176.600 0.010 0.000 1.052 113 K CA -0.453 55.816 56.287 -0.030 0.000 0.946 113 K CB 0.638 33.123 32.500 -0.025 0.000 1.220 113 K HN 0.582 nan 8.250 nan 0.000 0.450 114 I N 3.112 123.730 120.570 0.081 0.000 2.395 114 I HA 0.077 4.248 4.170 0.001 0.000 0.289 114 I C -0.296 175.934 176.117 0.188 0.000 1.023 114 I CA -0.319 61.059 61.300 0.129 0.000 1.350 114 I CB 1.622 39.739 38.000 0.195 0.000 1.409 114 I HN 0.558 nan 8.210 nan 0.000 0.507 115 S N 7.139 122.908 115.700 0.114 0.000 2.718 115 S HA 0.537 5.007 4.470 0.001 0.000 0.294 115 S C -0.467 174.173 174.600 0.065 0.000 1.157 115 S CA -0.757 57.483 58.200 0.066 0.000 1.121 115 S CB 0.365 63.553 63.200 -0.020 0.000 1.015 115 S HN 0.472 nan 8.310 nan 0.000 0.479 116 F N 0.366 120.213 119.950 -0.172 0.000 2.697 116 F HA 0.855 5.382 4.527 0.000 0.000 0.386 116 F C -0.180 175.559 175.800 -0.102 0.000 1.154 116 F CA -1.821 56.052 58.000 -0.211 0.000 1.108 116 F CB 0.951 39.741 39.000 -0.350 0.000 1.429 116 F HN 0.421 nan 8.300 nan 0.000 0.509 117 R N 0.938 121.442 120.500 0.007 0.000 2.523 117 R HA 0.594 4.934 4.340 0.001 0.000 0.278 117 R C -2.491 173.849 176.300 0.067 0.000 1.150 117 R CA -0.565 55.497 56.100 -0.063 0.000 0.987 117 R CB 1.946 32.189 30.300 -0.095 0.000 1.232 117 R HN 0.714 nan 8.270 nan 0.000 0.424 118 V N 4.859 124.852 119.914 0.131 0.000 2.509 118 V HA 0.261 4.381 4.120 0.001 0.000 0.284 118 V C 0.449 176.590 176.094 0.079 0.000 1.047 118 V CA -0.482 61.910 62.300 0.153 0.000 0.952 118 V CB 1.583 33.562 31.823 0.258 0.000 0.988 118 V HN 0.834 nan 8.190 nan 0.000 0.469 119 N N 2.537 121.276 118.700 0.065 0.000 2.622 119 N HA 0.134 4.874 4.740 0.001 0.000 0.213 119 N C 1.527 177.063 175.510 0.042 0.000 1.037 119 N CA 0.382 53.455 53.050 0.039 0.000 0.999 119 N CB 0.517 39.023 38.487 0.031 0.000 1.342 119 N HN 0.458 nan 8.380 nan 0.000 0.465 120 R N 0.384 120.915 120.500 0.052 0.000 2.064 120 R HA 0.231 4.571 4.340 0.001 0.000 0.210 120 R C 0.669 177.001 176.300 0.054 0.000 1.221 120 R CA 0.713 56.841 56.100 0.047 0.000 1.055 120 R CB 0.246 30.571 30.300 0.042 0.000 0.946 120 R HN 0.114 nan 8.270 nan 0.000 0.459 121 E N -0.009 120.230 120.200 0.065 0.000 3.029 121 E HA 0.305 4.656 4.350 0.001 0.000 0.249 121 E C -0.120 176.528 176.600 0.081 0.000 1.089 121 E CA -0.664 55.775 56.400 0.065 0.000 1.089 121 E CB 0.516 30.253 29.700 0.062 0.000 1.428 121 E HN 0.029 nan 8.360 nan 0.000 0.555 122 I N 0.941 121.556 120.570 0.074 0.000 2.440 122 I HA 0.125 4.296 4.170 0.001 0.000 0.294 122 I C -0.372 175.801 176.117 0.094 0.000 0.995 122 I CA -0.701 60.647 61.300 0.080 0.000 1.306 122 I CB 1.319 39.352 38.000 0.055 0.000 1.407 122 I HN -0.023 nan 8.210 nan 0.000 0.501 123 V N 4.733 124.710 119.914 0.106 0.000 2.311 123 V HA 0.189 4.309 4.120 0.001 0.000 0.275 123 V C 0.212 176.362 176.094 0.094 0.000 1.022 123 V CA -0.484 61.878 62.300 0.103 0.000 0.830 123 V CB 1.047 32.904 31.823 0.056 0.000 1.012 123 V HN 0.744 nan 8.190 nan 0.000 0.452 124 S N 4.285 120.042 115.700 0.094 0.000 2.439 124 S HA 0.517 4.988 4.470 0.001 0.000 0.282 124 S C 1.100 175.753 174.600 0.088 0.000 1.170 124 S CA 0.440 58.690 58.200 0.084 0.000 1.054 124 S CB 0.225 63.483 63.200 0.097 0.000 0.956 124 S HN 1.799 nan 8.310 nan 0.000 0.490 125 G N 5.543 114.372 108.800 0.048 0.000 2.371 125 G HA2 -0.277 3.683 3.960 0.001 0.000 0.299 125 G HA3 -0.277 3.683 3.960 0.001 0.000 0.299 125 G C 0.022 174.938 174.900 0.028 0.000 1.014 125 G CA 0.648 45.760 45.100 0.020 0.000 1.097 125 G HN 0.834 nan 8.290 nan 0.000 0.512 126 M N 0.282 119.887 119.600 0.008 0.000 2.238 126 M HA 0.422 4.903 4.480 0.001 0.000 0.350 126 M C 0.728 177.013 176.300 -0.025 0.000 1.321 126 M CA 0.236 55.524 55.300 -0.020 0.000 1.097 126 M CB 0.203 32.690 32.600 -0.188 0.000 1.713 126 M HN 0.478 nan 8.290 nan 0.000 0.455 127 K N 4.141 124.586 120.400 0.076 0.000 2.443 127 K HA 0.376 4.696 4.320 0.001 0.000 0.251 127 K C -1.972 174.772 176.600 0.240 0.000 0.972 127 K CA -0.985 55.365 56.287 0.106 0.000 0.833 127 K CB 1.654 34.180 32.500 0.044 0.000 1.317 127 K HN 0.646 nan 8.250 nan 0.000 0.441 128 Y N 2.478 122.832 120.300 0.089 0.000 2.345 128 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 128 Y C -1.220 174.640 175.900 -0.066 0.000 0.959 128 Y CA -1.234 56.840 58.100 -0.043 0.000 1.204 128 Y CB 0.786 39.292 38.460 0.078 0.000 1.135 128 Y HN 0.535 nan 8.280 nan 0.000 0.477 129 I N 6.556 126.758 120.570 -0.614 0.000 2.336 129 I HA 0.339 4.510 4.170 0.001 0.000 0.292 129 I C -0.522 175.030 176.117 -0.941 0.000 0.991 129 I CA -0.694 60.205 61.300 -0.670 0.000 1.227 129 I CB 1.662 39.411 38.000 -0.419 0.000 1.366 129 I HN 0.571 nan 8.210 nan 0.000 0.466 130 Q N 5.918 125.196 119.800 -0.870 0.000 2.330 130 Q HA 0.405 4.746 4.340 0.001 0.000 0.269 130 Q C -1.501 174.142 176.000 -0.595 0.000 1.022 130 Q CA -0.731 54.676 55.803 -0.659 0.000 0.796 130 Q CB 1.580 30.081 28.738 -0.395 0.000 1.271 130 Q HN 0.656 nan 8.270 nan 0.000 0.450 131 H N 1.594 120.463 119.070 -0.336 0.000 2.551 131 H HA 0.328 4.885 4.556 0.000 0.000 0.321 131 H C -0.932 174.142 175.328 -0.423 0.000 1.028 131 H CA -0.475 55.334 56.048 -0.399 0.000 1.215 131 H CB 1.720 31.222 29.762 -0.434 0.000 1.414 131 H HN 0.466 nan 8.280 nan 0.000 0.480 132 T N 4.342 118.729 114.554 -0.278 0.000 2.733 132 T HA 0.207 4.558 4.350 0.001 0.000 0.294 132 T C -0.603 173.981 174.700 -0.194 0.000 0.956 132 T CA -0.437 61.529 62.100 -0.224 0.000 0.987 132 T CB -0.021 68.715 68.868 -0.221 0.000 0.920 132 T HN 0.359 nan 8.240 nan 0.000 0.470 133 Y N 1.932 122.227 120.300 -0.008 0.000 2.387 133 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 133 Y C 0.544 176.497 175.900 0.089 0.000 1.067 133 Y CA -1.225 56.885 58.100 0.017 0.000 1.114 133 Y CB 1.485 39.922 38.460 -0.038 0.000 1.208 133 Y HN 0.376 nan 8.280 nan 0.000 0.458 134 R N 2.621 123.257 120.500 0.226 0.000 2.473 134 R HA 0.364 4.704 4.340 0.001 0.000 0.303 134 R C -0.896 175.418 176.300 0.023 0.000 1.002 134 R CA -1.202 54.937 56.100 0.064 0.000 0.884 134 R CB 0.312 30.648 30.300 0.061 0.000 1.173 134 R HN 0.675 nan 8.270 nan 0.000 0.464 135 K N 3.220 123.602 120.400 -0.029 0.000 3.129 135 K HA -0.218 4.102 4.320 0.001 0.000 0.273 135 K C 0.487 177.078 176.600 -0.016 0.000 1.123 135 K CA 0.937 57.204 56.287 -0.033 0.000 0.800 135 K CB -1.437 31.042 32.500 -0.035 0.000 1.238 135 K HN 1.144 nan 8.250 nan 0.000 0.492 136 G N -1.273 107.520 108.800 -0.012 0.000 2.179 136 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 136 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 136 G C 0.123 175.077 174.900 0.090 0.000 0.977 136 G CA 0.165 45.235 45.100 -0.051 0.000 0.641 136 G HN 0.260 nan 8.290 nan 0.000 0.533 137 V N 0.805 120.814 119.914 0.159 0.000 2.407 137 V HA 0.739 4.859 4.120 0.001 0.000 0.278 137 V C 0.784 177.003 176.094 0.207 0.000 1.037 137 V CA -0.141 62.259 62.300 0.167 0.000 0.900 137 V CB 1.214 33.079 31.823 0.070 0.000 0.983 137 V HN 0.766 nan 8.190 nan 0.000 0.459 138 K N 4.993 125.452 120.400 0.099 0.000 2.315 138 K HA 0.418 4.739 4.320 0.001 0.000 0.291 138 K C 0.398 176.917 176.600 -0.134 0.000 1.074 138 K CA 0.143 56.272 56.287 -0.264 0.000 0.936 138 K CB -0.180 32.078 32.500 -0.404 0.000 1.049 138 K HN 0.921 nan 8.250 nan 0.000 0.471 139 I N -2.400 118.104 120.570 -0.110 0.000 4.018 139 I HA 0.375 4.546 4.170 0.001 0.000 0.337 139 I C -0.152 175.918 176.117 -0.078 0.000 1.327 139 I CA -0.220 61.047 61.300 -0.056 0.000 1.100 139 I CB 0.536 38.538 38.000 0.004 0.000 1.025 139 I HN 0.479 nan 8.210 nan 0.000 0.396 140 D N 1.481 121.810 120.400 -0.119 0.000 2.871 140 D HA 0.345 4.985 4.640 0.001 0.000 0.209 140 D C -1.408 174.821 176.300 -0.118 0.000 1.292 140 D CA -0.380 53.551 54.000 -0.114 0.000 0.869 140 D CB 1.843 42.569 40.800 -0.124 0.000 1.663 140 D HN 0.070 nan 8.370 nan 0.000 0.557 141 K N 2.210 122.537 120.400 -0.122 0.000 2.274 141 K HA 0.728 5.048 4.320 0.001 0.000 0.262 141 K C -1.079 175.354 176.600 -0.278 0.000 0.961 141 K CA -0.720 55.451 56.287 -0.192 0.000 0.833 141 K CB 2.087 34.533 32.500 -0.089 0.000 1.102 141 K HN 0.352 nan 8.250 nan 0.000 0.436 142 T N 1.628 115.931 114.554 -0.418 0.000 2.971 142 T HA 0.271 4.622 4.350 0.001 0.000 0.304 142 T C -1.387 172.952 174.700 -0.603 0.000 1.038 142 T CA -0.960 60.854 62.100 -0.477 0.000 1.007 142 T CB 1.415 70.004 68.868 -0.465 0.000 1.055 142 T HN 0.403 nan 8.240 nan 0.000 0.451 143 D N 2.229 122.288 120.400 -0.569 0.000 2.408 143 D HA 0.291 4.931 4.640 0.001 0.000 0.243 143 D C -1.098 174.932 176.300 -0.449 0.000 1.075 143 D CA -0.334 53.404 54.000 -0.437 0.000 0.832 143 D CB 1.798 42.450 40.800 -0.247 0.000 1.162 143 D HN 0.466 nan 8.370 nan 0.000 0.515 144 Y N 1.453 121.773 120.300 0.033 0.000 2.464 144 Y HA 0.238 4.789 4.550 0.000 0.000 0.326 144 Y C 0.458 176.414 175.900 0.093 0.000 0.969 144 Y CA -1.027 57.159 58.100 0.143 0.000 1.270 144 Y CB 1.180 39.828 38.460 0.313 0.000 1.103 144 Y HN 0.269 nan 8.280 nan 0.000 0.491 145 M N 3.149 122.837 119.600 0.147 0.000 2.219 145 M HA 0.184 4.664 4.480 0.001 0.000 0.353 145 M C -0.286 175.905 176.300 -0.181 0.000 1.304 145 M CA 0.354 55.658 55.300 0.007 0.000 1.115 145 M CB 0.638 33.230 32.600 -0.013 0.000 1.664 145 M HN 0.519 nan 8.290 nan 0.000 0.459 146 V N 3.640 123.340 119.914 -0.358 0.000 3.085 146 V HA 0.522 4.643 4.120 0.001 0.000 0.245 146 V C 1.168 177.089 176.094 -0.288 0.000 1.114 146 V CA 0.692 62.475 62.300 -0.862 0.000 1.108 146 V CB -0.900 30.439 31.823 -0.807 0.000 0.798 146 V HN 1.187 nan 8.190 nan 0.000 0.471 147 G N 0.429 109.172 108.800 -0.096 0.000 2.631 147 G HA2 -0.121 3.839 3.960 0.001 0.000 0.504 147 G HA3 -0.121 3.839 3.960 0.001 0.000 0.504 147 G C -0.401 174.518 174.900 0.032 0.000 1.306 147 G CA -0.334 44.736 45.100 -0.049 0.000 0.897 147 G HN 0.358 nan 8.290 nan 0.000 0.520 148 S N -0.125 115.466 115.700 -0.180 0.000 2.554 148 S HA 0.779 5.249 4.470 0.001 0.000 0.278 148 S C -0.893 173.459 174.600 -0.414 0.000 1.242 148 S CA -0.130 57.999 58.200 -0.118 0.000 1.051 148 S CB 1.164 64.306 63.200 -0.097 0.000 0.986 148 S HN 0.605 nan 8.310 nan 0.000 0.502 149 Y N -0.277 119.963 120.300 -0.100 0.000 2.581 149 Y HA 0.657 5.207 4.550 0.000 0.000 0.345 149 Y C 0.608 176.502 175.900 -0.010 0.000 1.036 149 Y CA -0.979 57.041 58.100 -0.134 0.000 1.042 149 Y CB 1.569 39.835 38.460 -0.323 0.000 1.289 149 Y HN 0.793 nan 8.280 nan 0.000 0.471 150 G N 0.826 109.749 108.800 0.205 0.000 2.461 150 G HA2 0.653 4.613 3.960 0.001 0.000 0.329 150 G HA3 0.653 4.613 3.960 0.001 0.000 0.329 150 G C -3.085 171.975 174.900 0.267 0.000 1.170 150 G CA -2.154 43.057 45.100 0.185 0.000 0.935 150 G HN 0.264 nan 8.290 nan 0.000 0.492 151 P HA 0.329 nan 4.420 nan 0.000 0.271 151 P C -0.373 176.967 177.300 0.067 0.000 1.216 151 P CA -0.156 63.015 63.100 0.118 0.000 0.776 151 P CB 0.767 32.509 31.700 0.070 0.000 0.881 152 R N 0.714 121.213 120.500 -0.002 0.000 2.728 152 R HA 0.702 5.043 4.340 0.001 0.000 0.274 152 R C -0.073 176.150 176.300 -0.127 0.000 1.032 152 R CA -0.854 55.196 56.100 -0.084 0.000 0.866 152 R CB 0.170 30.379 30.300 -0.152 0.000 1.263 152 R HN 0.230 nan 8.270 nan 0.000 0.475 153 A N 0.606 123.352 122.820 -0.123 0.000 1.872 153 A HA -0.027 4.293 4.320 0.001 0.000 0.214 153 A C 0.674 178.157 177.584 -0.168 0.000 1.187 153 A CA 1.106 53.072 52.037 -0.118 0.000 0.614 153 A CB -0.445 18.502 19.000 -0.088 0.000 0.826 153 A HN 0.682 nan 8.150 nan 0.000 0.442 154 E N 1.084 121.154 120.200 -0.217 0.000 2.338 154 E HA 0.175 4.526 4.350 0.001 0.000 0.272 154 E C -0.412 175.943 176.600 -0.409 0.000 1.029 154 E CA -0.281 55.963 56.400 -0.260 0.000 0.872 154 E CB 0.492 30.051 29.700 -0.234 0.000 1.015 154 E HN 0.660 nan 8.360 nan 0.000 0.417 155 E N 2.703 122.697 120.200 -0.343 0.000 2.390 155 E HA 0.064 4.414 4.350 0.001 0.000 0.261 155 E C -0.983 175.311 176.600 -0.511 0.000 1.076 155 E CA -0.196 55.958 56.400 -0.409 0.000 0.905 155 E CB 0.405 29.950 29.700 -0.259 0.000 0.984 155 E HN 0.314 nan 8.360 nan 0.000 0.427 156 Y N 0.217 120.152 120.300 -0.609 0.000 2.376 156 Y HA 0.297 4.847 4.550 0.000 0.000 0.325 156 Y C 0.074 175.676 175.900 -0.497 0.000 1.199 156 Y CA -0.619 57.083 58.100 -0.665 0.000 1.206 156 Y CB 1.682 39.379 38.460 -1.272 0.000 1.229 156 Y HN 0.565 nan 8.280 nan 0.000 0.480 157 E N 2.490 122.682 120.200 -0.012 0.000 2.460 157 E HA 0.179 4.529 4.350 0.001 0.000 0.249 157 E C -1.752 174.959 176.600 0.185 0.000 0.962 157 E CA -0.468 55.971 56.400 0.065 0.000 0.787 157 E CB 0.965 30.669 29.700 0.007 0.000 1.341 157 E HN 0.432 nan 8.360 nan 0.000 0.407 158 F N 3.672 123.709 119.950 0.145 0.000 2.399 158 F HA 0.474 5.002 4.527 0.001 0.000 0.334 158 F C -1.128 174.707 175.800 0.057 0.000 1.097 158 F CA -0.525 57.555 58.000 0.134 0.000 1.076 158 F CB 0.606 39.714 39.000 0.179 0.000 1.162 158 F HN 0.274 nan 8.300 nan 0.000 0.495 159 L N 5.313 126.027 121.223 -0.849 0.000 2.341 159 L HA 0.413 4.753 4.340 0.001 0.000 0.278 159 L C -0.000 176.373 176.870 -0.827 0.000 1.005 159 L CA -0.875 53.605 54.840 -0.599 0.000 0.818 159 L CB 2.196 44.049 42.059 -0.344 0.000 1.259 159 L HN 0.754 nan 8.230 nan 0.000 0.418 160 T N 0.457 114.752 114.554 -0.431 0.000 2.849 160 T HA 0.466 4.816 4.350 0.001 0.000 0.284 160 T C -2.470 172.113 174.700 -0.194 0.000 1.004 160 T CA -1.675 60.275 62.100 -0.250 0.000 1.021 160 T CB 1.103 69.782 68.868 -0.315 0.000 1.013 160 T HN 0.205 nan 8.240 nan 0.000 0.527 161 P HA 0.205 nan 4.420 nan 0.000 0.271 161 P C -0.364 176.864 177.300 -0.120 0.000 1.233 161 P CA -0.658 62.402 63.100 -0.066 0.000 0.789 161 P CB 0.264 31.971 31.700 0.012 0.000 0.951 162 M N 1.973 121.511 119.600 -0.104 0.000 2.246 162 M HA 0.092 4.573 4.480 0.001 0.000 0.350 162 M C -0.151 176.070 176.300 -0.131 0.000 1.406 162 M CA 1.169 56.394 55.300 -0.126 0.000 1.089 162 M CB -0.597 31.967 32.600 -0.060 0.000 1.782 162 M HN 0.254 nan 8.290 nan 0.000 0.457 163 E N 2.822 122.873 120.200 -0.249 0.000 2.369 163 E HA 0.400 4.751 4.350 0.001 0.000 0.270 163 E C -1.171 175.428 176.600 -0.001 0.000 0.909 163 E CA -0.864 55.437 56.400 -0.165 0.000 0.775 163 E CB 1.724 31.267 29.700 -0.261 0.000 1.270 163 E HN 0.628 nan 8.360 nan 0.000 0.445 164 E N 0.482 120.758 120.200 0.127 0.000 2.248 164 E HA 0.533 4.883 4.350 0.001 0.000 0.272 164 E C -0.918 175.848 176.600 0.277 0.000 1.008 164 E CA -0.770 55.750 56.400 0.201 0.000 0.856 164 E CB 1.629 31.391 29.700 0.105 0.000 1.120 164 E HN 0.446 nan 8.360 nan 0.000 0.397 165 A N 3.218 126.157 122.820 0.198 0.000 2.316 165 A HA 0.474 4.794 4.320 0.001 0.000 0.284 165 A C -2.288 175.307 177.584 0.018 0.000 1.115 165 A CA -1.386 50.684 52.037 0.054 0.000 0.812 165 A CB 0.085 19.031 19.000 -0.091 0.000 1.064 165 A HN 0.339 nan 8.150 nan 0.000 0.489 166 P HA 0.175 nan 4.420 nan 0.000 0.272 166 P C -0.745 176.546 177.300 -0.015 0.000 1.223 166 P CA -0.138 62.956 63.100 -0.009 0.000 0.784 166 P CB 0.443 32.130 31.700 -0.021 0.000 0.923 167 K N 1.202 121.600 120.400 -0.004 0.000 2.312 167 K HA 0.209 4.529 4.320 0.001 0.000 0.287 167 K C 1.546 178.144 176.600 -0.003 0.000 1.062 167 K CA -0.103 56.179 56.287 -0.008 0.000 0.934 167 K CB 0.514 33.013 32.500 -0.002 0.000 1.027 167 K HN 0.580 nan 8.250 nan 0.000 0.478 168 G N 3.383 112.174 108.800 -0.014 0.000 2.586 168 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 168 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 168 G C 1.237 176.135 174.900 -0.003 0.000 1.128 168 G CA 0.219 45.315 45.100 -0.007 0.000 0.774 168 G HN 0.491 nan 8.290 nan 0.000 0.543 169 M N -0.669 118.928 119.600 -0.004 0.000 2.331 169 M HA -0.045 4.435 4.480 0.001 0.000 0.260 169 M C 1.937 178.237 176.300 -0.000 0.000 1.072 169 M CA 1.128 56.426 55.300 -0.003 0.000 1.065 169 M CB -0.649 31.950 32.600 -0.002 0.000 1.392 169 M HN 0.419 nan 8.290 nan 0.000 0.427 170 L N -1.088 120.138 121.223 0.006 0.000 3.635 170 L HA 0.498 4.838 4.340 0.001 0.000 0.185 170 L C 0.235 177.114 176.870 0.015 0.000 1.293 170 L CA 0.335 55.179 54.840 0.008 0.000 1.200 170 L CB -0.834 41.232 42.059 0.012 0.000 1.655 170 L HN -0.069 nan 8.230 nan 0.000 0.762 171 A N 1.184 124.026 122.820 0.037 0.000 2.785 171 A HA 0.268 4.589 4.320 0.001 0.000 0.294 171 A C 0.806 178.450 177.584 0.101 0.000 1.597 171 A CA 0.161 52.244 52.037 0.076 0.000 1.283 171 A CB -0.962 18.117 19.000 0.132 0.000 1.088 171 A HN 0.486 nan 8.150 nan 0.000 0.568 172 R N 2.324 122.853 120.500 0.048 0.000 2.629 172 R HA 0.229 4.570 4.340 0.001 0.000 0.408 172 R C 0.819 177.121 176.300 0.003 0.000 1.057 172 R CA 0.399 56.524 56.100 0.041 0.000 1.119 172 R CB 0.134 30.436 30.300 0.003 0.000 1.403 172 R HN 0.741 nan 8.270 nan 0.000 0.576 173 G N -0.388 108.364 108.800 -0.081 0.000 2.504 173 G HA2 0.175 4.135 3.960 0.001 0.000 0.257 173 G HA3 0.175 4.135 3.960 0.001 0.000 0.257 173 G C -0.751 173.953 174.900 -0.328 0.000 1.451 173 G CA -0.380 44.578 45.100 -0.236 0.000 1.059 173 G HN 0.194 nan 8.290 nan 0.000 0.550 174 S N -0.775 114.668 115.700 -0.428 0.000 2.454 174 S HA 0.595 5.065 4.470 0.001 0.000 0.306 174 S C -1.532 172.798 174.600 -0.450 0.000 1.100 174 S CA -0.246 57.790 58.200 -0.274 0.000 1.087 174 S CB 1.111 64.250 63.200 -0.102 0.000 1.019 174 S HN 0.381 nan 8.310 nan 0.000 0.480 175 Y N 1.301 121.575 120.300 -0.044 0.000 2.509 175 Y HA 0.441 4.991 4.550 0.000 0.000 0.341 175 Y C 0.552 176.386 175.900 -0.109 0.000 1.038 175 Y CA -1.244 56.815 58.100 -0.067 0.000 1.089 175 Y CB 0.942 39.346 38.460 -0.093 0.000 1.241 175 Y HN 0.575 nan 8.280 nan 0.000 0.468 176 N N 2.944 121.692 118.700 0.079 0.000 2.422 176 N HA 0.409 5.150 4.740 0.001 0.000 0.266 176 N C -1.485 174.003 175.510 -0.037 0.000 1.007 176 N CA -0.140 52.900 53.050 -0.017 0.000 0.941 176 N CB 0.530 38.998 38.487 -0.033 0.000 1.115 176 N HN 0.645 nan 8.380 nan 0.000 0.492 177 I N 2.964 123.331 120.570 -0.338 0.000 2.378 177 I HA 0.291 4.461 4.170 0.001 0.000 0.291 177 I C -0.079 175.802 176.117 -0.394 0.000 0.992 177 I CA -0.717 60.274 61.300 -0.514 0.000 1.154 177 I CB 1.662 38.918 38.000 -1.239 0.000 1.315 177 I HN 0.279 nan 8.210 nan 0.000 0.448 178 K N 4.780 125.094 120.400 -0.143 0.000 2.244 178 K HA 0.678 4.999 4.320 0.001 0.000 0.260 178 K C -0.911 175.547 176.600 -0.238 0.000 0.951 178 K CA -0.511 55.712 56.287 -0.106 0.000 0.826 178 K CB 2.188 34.761 32.500 0.121 0.000 1.108 178 K HN 0.551 nan 8.250 nan 0.000 0.433 179 S N 1.820 117.254 115.700 -0.444 0.000 2.588 179 S HA 0.612 5.083 4.470 0.001 0.000 0.275 179 S C -1.205 173.090 174.600 -0.509 0.000 1.130 179 S CA -1.111 56.723 58.200 -0.610 0.000 0.855 179 S CB 2.100 64.813 63.200 -0.811 0.000 1.116 179 S HN 0.776 nan 8.310 nan 0.000 0.472 180 R N 0.098 120.389 120.500 -0.349 0.000 2.663 180 R HA 0.584 4.924 4.340 0.001 0.000 0.267 180 R C -2.150 174.115 176.300 -0.057 0.000 1.038 180 R CA -0.847 55.233 56.100 -0.033 0.000 0.886 180 R CB 0.642 30.962 30.300 0.032 0.000 1.249 180 R HN 0.487 nan 8.270 nan 0.000 0.463 181 F N 1.084 121.224 119.950 0.316 0.000 2.382 181 F HA 0.419 4.946 4.527 0.000 0.000 0.361 181 F C 0.650 176.640 175.800 0.316 0.000 1.109 181 F CA -0.349 57.824 58.000 0.288 0.000 1.031 181 F CB 2.359 41.513 39.000 0.256 0.000 1.234 181 F HN 0.700 nan 8.300 nan 0.000 0.445 182 T N 1.407 116.194 114.554 0.389 0.000 2.708 182 T HA 0.678 5.029 4.350 0.001 0.000 0.256 182 T C -1.311 173.570 174.700 0.301 0.000 0.946 182 T CA -0.216 62.058 62.100 0.290 0.000 1.039 182 T CB 1.202 70.144 68.868 0.123 0.000 1.557 182 T HN 0.703 nan 8.240 nan 0.000 0.576 183 D N -1.307 119.207 120.400 0.189 0.000 2.865 183 D HA 0.274 4.914 4.640 0.001 0.000 0.343 183 D C -0.246 176.123 176.300 0.116 0.000 1.372 183 D CA -0.462 53.639 54.000 0.170 0.000 0.862 183 D CB -0.305 40.649 40.800 0.257 0.000 1.425 183 D HN 0.297 nan 8.370 nan 0.000 0.501 184 D N -0.776 119.696 120.400 0.120 0.000 2.309 184 D HA -0.038 4.602 4.640 0.001 0.000 0.212 184 D C 0.151 176.497 176.300 0.076 0.000 0.968 184 D CA 0.950 55.021 54.000 0.118 0.000 0.882 184 D CB -0.057 40.842 40.800 0.165 0.000 0.918 184 D HN 0.327 nan 8.370 nan 0.000 0.503 185 D N -0.237 120.205 120.400 0.070 0.000 2.363 185 D HA 0.119 4.759 4.640 0.001 0.000 0.214 185 D C 0.807 177.119 176.300 0.020 0.000 1.093 185 D CA -0.149 53.875 54.000 0.040 0.000 0.837 185 D CB 0.407 41.232 40.800 0.042 0.000 0.948 185 D HN 0.095 nan 8.370 nan 0.000 0.507 186 R N -0.881 119.634 120.500 0.026 0.000 3.977 186 R HA -0.133 4.208 4.340 0.001 0.000 0.428 186 R C -0.104 176.182 176.300 -0.023 0.000 1.079 186 R CA 0.933 57.039 56.100 0.011 0.000 1.269 186 R CB -2.481 27.823 30.300 0.007 0.000 1.856 186 R HN 0.128 nan 8.270 nan 0.000 0.551 187 T N 1.221 115.736 114.554 -0.065 0.000 2.908 187 T HA 0.032 4.382 4.350 0.001 0.000 0.301 187 T C 0.082 174.622 174.700 -0.267 0.000 1.019 187 T CA 0.298 62.289 62.100 -0.183 0.000 1.152 187 T CB 0.768 69.463 68.868 -0.289 0.000 0.966 187 T HN 0.095 nan 8.240 nan 0.000 0.540 188 D N 1.300 121.594 120.400 -0.177 0.000 2.443 188 D HA 0.166 4.806 4.640 0.001 0.000 0.221 188 D C 1.258 177.521 176.300 -0.061 0.000 1.097 188 D CA -0.481 53.479 54.000 -0.066 0.000 0.865 188 D CB 0.421 41.240 40.800 0.030 0.000 1.034 188 D HN 0.571 nan 8.370 nan 0.000 0.511 189 H N 2.539 121.705 119.070 0.159 0.000 2.357 189 H HA 0.086 4.642 4.556 0.001 0.000 0.301 189 H C 0.322 175.767 175.328 0.195 0.000 1.082 189 H CA 0.642 56.782 56.048 0.152 0.000 1.342 189 H CB 0.391 30.234 29.762 0.135 0.000 1.389 189 H HN 0.285 nan 8.280 nan 0.000 0.511 190 L N -0.899 120.577 121.223 0.421 0.000 2.622 190 L HA 0.431 4.772 4.340 0.001 0.000 0.258 190 L C -1.219 175.944 176.870 0.488 0.000 0.996 190 L CA -0.461 54.638 54.840 0.433 0.000 0.858 190 L CB 2.643 45.002 42.059 0.501 0.000 1.449 190 L HN -0.037 nan 8.230 nan 0.000 0.411 191 S N 1.711 117.717 115.700 0.510 0.000 2.562 191 S HA 0.806 5.276 4.470 0.001 0.000 0.274 191 S C -2.035 172.912 174.600 0.578 0.000 1.160 191 S CA -0.276 58.192 58.200 0.447 0.000 0.933 191 S CB 0.608 63.951 63.200 0.239 0.000 1.100 191 S HN 0.846 nan 8.310 nan 0.000 0.468 192 W N 3.809 125.220 121.300 0.187 0.000 2.959 192 W HA 0.796 5.456 4.660 0.000 0.000 0.358 192 W C -1.546 175.144 176.519 0.286 0.000 1.228 192 W CA -0.761 56.719 57.345 0.225 0.000 1.183 192 W CB 0.428 30.035 29.460 0.245 0.000 1.467 192 W HN 0.520 nan 8.180 nan 0.000 0.578 193 E N 1.733 122.117 120.200 0.307 0.000 2.317 193 E HA 0.539 4.889 4.350 0.001 0.000 0.270 193 E C -1.034 175.854 176.600 0.480 0.000 0.885 193 E CA -0.669 55.848 56.400 0.195 0.000 0.760 193 E CB 2.407 32.167 29.700 0.100 0.000 1.227 193 E HN 0.805 nan 8.360 nan 0.000 0.434 194 W N 0.401 121.714 121.300 0.021 0.000 3.005 194 W HA 0.501 5.162 4.660 0.000 0.000 0.343 194 W C -1.378 175.158 176.519 0.028 0.000 1.243 194 W CA -0.830 56.554 57.345 0.065 0.000 1.186 194 W CB 0.190 29.642 29.460 -0.013 0.000 1.453 194 W HN 0.252 nan 8.180 nan 0.000 0.575 195 N N 1.646 120.417 118.700 0.118 0.000 2.342 195 N HA 0.587 5.327 4.740 0.001 0.000 0.293 195 N C -1.405 174.163 175.510 0.096 0.000 1.026 195 N CA -0.529 52.533 53.050 0.020 0.000 0.857 195 N CB 2.975 41.518 38.487 0.092 0.000 1.256 195 N HN 0.438 nan 8.380 nan 0.000 0.484 196 L N 0.893 122.137 121.223 0.034 0.000 2.333 196 L HA 0.644 4.984 4.340 0.001 0.000 0.269 196 L C -0.638 176.370 176.870 0.231 0.000 1.010 196 L CA -0.077 54.867 54.840 0.173 0.000 0.818 196 L CB 2.117 44.195 42.059 0.031 0.000 1.306 196 L HN 0.449 nan 8.230 nan 0.000 0.430 197 T N 4.840 119.534 114.554 0.233 0.000 2.928 197 T HA 0.564 4.915 4.350 0.001 0.000 0.296 197 T C -0.623 174.155 174.700 0.129 0.000 1.000 197 T CA -0.352 61.855 62.100 0.179 0.000 0.989 197 T CB 1.073 70.018 68.868 0.128 0.000 1.005 197 T HN 0.322 nan 8.240 nan 0.000 0.442 198 I N 2.954 123.608 120.570 0.140 0.000 2.577 198 I HA 0.584 4.755 4.170 0.001 0.000 0.300 198 I C 0.536 176.648 176.117 -0.008 0.000 0.990 198 I CA -0.537 60.788 61.300 0.041 0.000 1.283 198 I CB 0.949 39.001 38.000 0.088 0.000 1.411 198 I HN 0.572 nan 8.210 nan 0.000 0.515 199 K N 2.443 122.795 120.400 -0.081 0.000 2.466 199 K HA 0.300 4.620 4.320 0.001 0.000 0.277 199 K C 0.297 176.828 176.600 -0.115 0.000 1.039 199 K CA -0.825 55.416 56.287 -0.077 0.000 0.904 199 K CB 2.401 34.863 32.500 -0.065 0.000 1.506 199 K HN 0.346 nan 8.250 nan 0.000 0.441 200 K N 0.757 121.107 120.400 -0.084 0.000 2.314 200 K HA 0.006 4.326 4.320 0.001 0.000 0.198 200 K C -0.069 176.469 176.600 -0.104 0.000 1.045 200 K CA 1.199 57.436 56.287 -0.083 0.000 0.988 200 K CB 0.493 32.967 32.500 -0.043 0.000 0.783 200 K HN 0.429 nan 8.250 nan 0.000 0.484 201 E N -1.134 119.006 120.200 -0.099 0.000 2.369 201 E HA 0.194 4.545 4.350 0.001 0.000 0.270 201 E C -1.895 174.667 176.600 -0.063 0.000 0.909 201 E CA -0.734 55.626 56.400 -0.066 0.000 0.775 201 E CB 0.665 30.372 29.700 0.012 0.000 1.270 201 E HN 0.119 nan 8.360 nan 0.000 0.445 202 W N 4.230 125.533 121.300 0.005 0.000 2.446 202 W HA 0.215 4.875 4.660 0.000 0.000 0.316 202 W C 0.223 176.741 176.519 -0.001 0.000 1.376 202 W CA 0.162 57.508 57.345 0.000 0.000 1.300 202 W CB 0.516 29.975 29.460 -0.002 0.000 1.351 202 W HN 0.534 nan 8.180 nan 0.000 0.530 203 K N 2.997 123.590 120.400 0.321 0.000 3.619 203 K HA -0.299 4.022 4.320 0.001 0.000 0.275 203 K C -0.479 176.189 176.600 0.113 0.000 0.993 203 K CA 0.381 56.776 56.287 0.181 0.000 0.787 203 K CB -0.808 31.780 32.500 0.148 0.000 1.431 203 K HN 0.576 nan 8.250 nan 0.000 0.451 204 D N 0.000 120.450 120.400 0.083 0.000 6.856 204 D HA 0.000 4.640 4.640 0.001 0.000 0.175 204 D CA 0.000 54.032 54.000 0.054 0.000 0.868 204 D CB 0.000 40.819 40.800 0.032 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683