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 1i50_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 1.793 122.194 120.400 0.001 0.000 2.342 2 D HA 0.049 4.689 4.640 0.000 0.000 0.221 2 D C 1.111 177.415 176.300 0.006 0.000 1.101 2 D CA 0.385 54.387 54.000 0.002 0.000 0.837 2 D CB 0.395 41.195 40.800 -0.000 0.000 0.938 2 D HN 0.755 nan 8.370 nan 0.000 0.508 3 Q N 0.432 120.237 119.800 0.007 0.000 1.839 3 Q HA -0.334 4.006 4.340 0.000 0.000 0.446 3 Q C 0.871 176.880 176.000 0.014 0.000 0.863 3 Q CA 1.253 57.062 55.803 0.010 0.000 0.739 3 Q CB -0.715 28.029 28.738 0.010 0.000 4.169 3 Q HN -0.060 nan 8.270 nan 0.000 0.776 4 E N 0.957 121.167 120.200 0.016 0.000 1.983 4 E HA -0.275 4.075 4.350 0.000 0.000 0.208 4 E C 1.645 178.260 176.600 0.025 0.000 1.006 4 E CA 1.251 57.664 56.400 0.021 0.000 0.872 4 E CB -1.088 28.625 29.700 0.021 0.000 0.806 4 E HN 0.704 nan 8.360 nan 0.000 0.510 5 N N 1.266 119.981 118.700 0.025 0.000 2.090 5 N HA -0.363 4.377 4.740 0.000 0.000 0.156 5 N C 1.684 177.215 175.510 0.035 0.000 0.679 5 N CA 2.670 55.738 53.050 0.029 0.000 0.868 5 N CB -0.381 38.118 38.487 0.021 0.000 0.926 5 N HN 0.179 nan 8.380 nan 0.000 1.155 6 E N 0.840 121.055 120.200 0.025 0.000 2.045 6 E HA -0.238 4.112 4.350 0.000 0.000 0.212 6 E C 2.255 178.878 176.600 0.040 0.000 1.039 6 E CA 2.817 59.231 56.400 0.024 0.000 0.860 6 E CB -0.609 29.100 29.700 0.014 0.000 0.776 6 E HN 0.742 nan 8.360 nan 0.000 0.467 7 R N 0.010 120.535 120.500 0.041 0.000 2.153 7 R HA 0.021 4.361 4.340 0.000 0.000 0.218 7 R C 2.146 178.485 176.300 0.065 0.000 1.072 7 R CA 1.335 57.468 56.100 0.056 0.000 0.990 7 R CB -0.655 29.672 30.300 0.045 0.000 0.889 7 R HN 0.134 nan 8.270 nan 0.000 0.452 8 N N 1.462 120.194 118.700 0.053 0.000 2.364 8 N HA -0.094 4.646 4.740 0.000 0.000 0.183 8 N C 1.534 177.088 175.510 0.073 0.000 1.022 8 N CA 0.966 54.048 53.050 0.054 0.000 0.883 8 N CB 0.049 38.562 38.487 0.043 0.000 0.965 8 N HN 0.394 nan 8.380 nan 0.000 0.438 9 I N -0.364 120.260 120.570 0.090 0.000 2.333 9 I HA -0.169 4.001 4.170 0.000 0.000 0.246 9 I C 2.383 178.597 176.117 0.163 0.000 1.106 9 I CA 0.375 61.758 61.300 0.138 0.000 1.411 9 I CB -0.355 37.730 38.000 0.143 0.000 1.082 9 I HN 0.080 nan 8.210 nan 0.000 0.420 10 S N 0.874 116.675 115.700 0.168 0.000 2.380 10 S HA -0.255 4.215 4.470 0.000 0.000 0.229 10 S C 2.164 176.881 174.600 0.195 0.000 1.043 10 S CA 1.694 60.071 58.200 0.294 0.000 1.038 10 S CB -0.195 63.157 63.200 0.252 0.000 0.872 10 S HN 0.310 nan 8.310 nan 0.000 0.456 11 R N -0.114 120.438 120.500 0.087 0.000 2.081 11 R HA -0.072 4.268 4.340 0.000 0.000 0.235 11 R C 2.327 178.614 176.300 -0.022 0.000 1.131 11 R CA 1.596 57.704 56.100 0.013 0.000 0.960 11 R CB -0.528 29.781 30.300 0.016 0.000 0.856 11 R HN 0.389 nan 8.270 nan 0.000 0.436 12 L N -0.002 121.225 121.223 0.006 0.000 2.093 12 L HA -0.131 4.209 4.340 0.000 0.000 0.208 12 L C 1.931 178.690 176.870 -0.186 0.000 1.085 12 L CA 1.493 56.316 54.840 -0.030 0.000 0.755 12 L CB -0.499 41.581 42.059 0.036 0.000 0.904 12 L HN 0.268 nan 8.230 nan 0.000 0.435 13 W N 0.696 121.679 121.300 -0.528 0.000 2.358 13 W HA -0.145 4.515 4.660 0.000 0.000 0.303 13 W C 2.456 178.733 176.519 -0.403 0.000 1.208 13 W CA 1.615 58.414 57.345 -0.910 0.000 1.274 13 W CB -0.252 28.708 29.460 -0.834 0.000 1.138 13 W HN 0.011 nan 8.180 nan 0.000 0.515 14 R N 0.145 120.304 120.500 -0.569 0.000 2.066 14 R HA -0.068 4.272 4.340 0.000 0.000 0.232 14 R C 2.439 178.512 176.300 -0.378 0.000 1.131 14 R CA 1.610 57.320 56.100 -0.651 0.000 0.955 14 R CB -1.205 28.832 30.300 -0.438 0.000 0.851 14 R HN 0.256 nan 8.270 nan 0.000 0.432 15 A N 0.884 123.574 122.820 -0.217 0.000 1.940 15 A HA -0.200 4.120 4.320 0.000 0.000 0.219 15 A C 1.932 179.484 177.584 -0.054 0.000 1.176 15 A CA 1.109 53.077 52.037 -0.115 0.000 0.631 15 A CB -0.605 18.378 19.000 -0.028 0.000 0.814 15 A HN 0.315 nan 8.150 nan 0.000 0.446 16 F N 0.626 120.432 119.950 -0.241 0.000 2.134 16 F HA -0.141 4.386 4.527 0.000 0.000 0.299 16 F C 2.315 178.004 175.800 -0.185 0.000 1.097 16 F CA 1.814 59.690 58.000 -0.207 0.000 1.264 16 F CB -0.404 38.368 39.000 -0.380 0.000 1.001 16 F HN 0.265 nan 8.300 nan 0.000 0.479 17 R N -0.334 120.001 120.500 -0.274 0.000 2.094 17 R HA -0.182 4.158 4.340 0.000 0.000 0.239 17 R C 2.093 178.219 176.300 -0.290 0.000 1.137 17 R CA 2.418 58.326 56.100 -0.320 0.000 0.943 17 R CB -0.895 29.173 30.300 -0.387 0.000 0.850 17 R HN 0.254 nan 8.270 nan 0.000 0.433 18 T N 0.351 114.745 114.554 -0.266 0.000 2.699 18 T HA -0.131 4.219 4.350 0.000 0.000 0.268 18 T C 1.779 176.327 174.700 -0.253 0.000 1.036 18 T CA 1.618 63.579 62.100 -0.231 0.000 1.147 18 T CB -0.181 68.560 68.868 -0.212 0.000 0.862 18 T HN 0.093 nan 8.240 nan 0.000 0.446 19 V N 1.283 121.023 119.914 -0.289 0.000 2.515 19 V HA -0.125 3.995 4.120 0.000 0.000 0.250 19 V C 2.547 178.473 176.094 -0.280 0.000 1.058 19 V CA 1.275 63.379 62.300 -0.327 0.000 1.064 19 V CB -0.432 31.252 31.823 -0.232 0.000 0.675 19 V HN 0.359 nan 8.190 nan 0.000 0.461 20 K N 0.366 120.576 120.400 -0.317 0.000 2.001 20 K HA -0.137 4.183 4.320 0.000 0.000 0.208 20 K C 2.105 178.596 176.600 -0.181 0.000 1.048 20 K CA 1.480 57.602 56.287 -0.274 0.000 0.932 20 K CB -0.389 31.898 32.500 -0.354 0.000 0.715 20 K HN 0.576 nan 8.250 nan 0.000 0.437 21 E N 0.771 120.876 120.200 -0.158 0.000 2.085 21 E HA -0.198 4.152 4.350 0.000 0.000 0.194 21 E C 2.059 178.618 176.600 -0.070 0.000 0.994 21 E CA 1.247 57.610 56.400 -0.062 0.000 0.801 21 E CB -0.180 29.517 29.700 -0.006 0.000 0.743 21 E HN 0.238 nan 8.360 nan 0.000 0.453 22 M N 0.756 120.220 119.600 -0.227 0.000 2.099 22 M HA -0.151 4.330 4.480 0.000 0.000 0.262 22 M C 2.268 178.335 176.300 -0.388 0.000 1.067 22 M CA 1.315 56.262 55.300 -0.588 0.000 1.124 22 M CB 0.072 32.136 32.600 -0.894 0.000 1.353 22 M HN -0.020 nan 8.290 nan 0.000 0.410 23 V N 0.922 120.672 119.914 -0.273 0.000 2.407 23 V HA -0.291 3.829 4.120 0.000 0.000 0.248 23 V C 2.344 178.449 176.094 0.018 0.000 1.055 23 V CA 2.132 64.333 62.300 -0.166 0.000 1.049 23 V CB -0.813 30.920 31.823 -0.149 0.000 0.662 23 V HN 0.546 nan 8.190 nan 0.000 0.455 24 K N -0.209 120.180 120.400 -0.018 0.000 2.097 24 K HA -0.180 4.140 4.320 0.000 0.000 0.205 24 K C 1.692 178.314 176.600 0.036 0.000 1.050 24 K CA 1.588 57.887 56.287 0.021 0.000 0.938 24 K CB -0.127 32.356 32.500 -0.028 0.000 0.718 24 K HN 0.430 nan 8.250 nan 0.000 0.442 25 D N 0.485 120.898 120.400 0.022 0.000 2.269 25 D HA -0.086 4.554 4.640 0.000 0.000 0.208 25 D C 1.693 178.018 176.300 0.041 0.000 0.963 25 D CA 0.724 54.762 54.000 0.064 0.000 0.864 25 D CB 0.080 40.988 40.800 0.180 0.000 0.936 25 D HN 0.262 nan 8.370 nan 0.000 0.505 26 R N -0.169 120.349 120.500 0.030 0.000 2.189 26 R HA 0.100 4.440 4.340 0.000 0.000 0.218 26 R C 1.162 177.447 176.300 -0.025 0.000 1.074 26 R CA 0.887 57.007 56.100 0.033 0.000 0.991 26 R CB 0.295 30.687 30.300 0.152 0.000 0.883 26 R HN 0.157 nan 8.270 nan 0.000 0.457 27 G N -0.013 108.800 108.800 0.022 0.000 2.189 27 G HA2 -0.187 3.773 3.960 0.000 0.000 0.113 27 G HA3 -0.187 3.773 3.960 0.000 0.000 0.113 27 G C -0.703 174.094 174.900 -0.172 0.000 1.038 27 G CA -0.752 44.298 45.100 -0.083 0.000 0.704 27 G HN 0.155 nan 8.290 nan 0.000 0.490 28 Y N -0.579 119.733 120.300 0.019 0.000 2.387 28 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 28 Y C 0.612 176.566 175.900 0.090 0.000 1.067 28 Y CA -1.532 56.611 58.100 0.072 0.000 1.114 28 Y CB 1.095 39.591 38.460 0.059 0.000 1.208 28 Y HN 0.180 nan 8.280 nan 0.000 0.458 29 F N 4.976 125.015 119.950 0.149 0.000 2.538 29 F HA 0.305 4.832 4.527 0.000 0.000 0.382 29 F C -0.537 175.308 175.800 0.075 0.000 1.069 29 F CA 0.372 58.427 58.000 0.091 0.000 1.138 29 F CB -0.317 38.730 39.000 0.078 0.000 1.068 29 F HN 0.259 nan 8.300 nan 0.000 0.556 30 I N 5.029 125.417 120.570 -0.304 0.000 2.644 30 I HA 0.108 4.278 4.170 0.000 0.000 0.291 30 I C -0.494 175.433 176.117 -0.317 0.000 1.180 30 I CA -0.934 60.256 61.300 -0.184 0.000 1.040 30 I CB 2.513 40.453 38.000 -0.100 0.000 1.255 30 I HN 0.492 nan 8.210 nan 0.000 0.422 31 T N 1.430 115.870 114.554 -0.189 0.000 2.834 31 T HA 0.057 4.407 4.350 0.000 0.000 0.298 31 T C 0.722 175.362 174.700 -0.100 0.000 0.966 31 T CA -0.299 61.716 62.100 -0.142 0.000 1.141 31 T CB 1.494 70.348 68.868 -0.023 0.000 0.905 31 T HN 0.651 nan 8.240 nan 0.000 0.535 32 Q N 2.089 121.831 119.800 -0.096 0.000 2.376 32 Q HA -0.168 4.172 4.340 0.000 0.000 0.211 32 Q C 1.753 177.736 176.000 -0.029 0.000 0.986 32 Q CA 1.928 57.694 55.803 -0.061 0.000 0.886 32 Q CB -0.312 28.395 28.738 -0.051 0.000 0.927 32 Q HN 0.949 nan 8.270 nan 0.000 0.457 33 E N -0.142 120.048 120.200 -0.018 0.000 2.028 33 E HA -0.206 4.144 4.350 0.000 0.000 0.191 33 E C 1.868 178.484 176.600 0.028 0.000 0.988 33 E CA 1.198 57.605 56.400 0.012 0.000 0.799 33 E CB -0.252 29.460 29.700 0.020 0.000 0.755 33 E HN 0.542 nan 8.360 nan 0.000 0.447 34 E N 1.079 121.287 120.200 0.013 0.000 2.110 34 E HA -0.177 4.173 4.350 0.000 0.000 0.193 34 E C 2.155 178.767 176.600 0.020 0.000 0.988 34 E CA 1.033 57.449 56.400 0.028 0.000 0.804 34 E CB 0.138 29.826 29.700 -0.020 0.000 0.745 34 E HN 0.039 nan 8.360 nan 0.000 0.458 35 V N 1.443 121.337 119.914 -0.033 0.000 2.324 35 V HA -0.259 3.861 4.120 0.000 0.000 0.250 35 V C 1.485 177.580 176.094 0.002 0.000 1.060 35 V CA 2.199 64.467 62.300 -0.053 0.000 1.042 35 V CB -0.449 31.339 31.823 -0.058 0.000 0.650 35 V HN 0.294 nan 8.190 nan 0.000 0.450 36 E N 0.371 120.595 120.200 0.041 0.000 2.335 36 E HA 0.132 4.482 4.350 0.000 0.000 0.191 36 E C 0.247 176.951 176.600 0.174 0.000 1.077 36 E CA -0.454 55.998 56.400 0.087 0.000 1.010 36 E CB 0.153 29.890 29.700 0.062 0.000 1.141 36 E HN 0.379 nan 8.360 nan 0.000 0.452 37 L N 3.245 124.603 121.223 0.225 0.000 2.654 37 L HA 0.050 4.390 4.340 0.000 0.000 0.271 37 L C -2.166 174.957 176.870 0.422 0.000 1.169 37 L CA -1.332 53.688 54.840 0.301 0.000 0.947 37 L CB -0.087 42.205 42.059 0.389 0.000 1.232 37 L HN -0.093 nan 8.230 nan 0.000 0.486 38 P HA -0.096 nan 4.420 nan 0.000 0.268 38 P C 0.751 177.965 177.300 -0.143 0.000 1.208 38 P CA -0.349 62.850 63.100 0.165 0.000 0.777 38 P CB 0.783 32.520 31.700 0.061 0.000 0.875 39 L N 2.584 123.379 121.223 -0.714 0.000 1.933 39 L HA -0.233 4.107 4.340 0.000 0.000 0.220 39 L C 2.476 179.031 176.870 -0.525 0.000 1.078 39 L CA 2.307 56.319 54.840 -1.380 0.000 0.773 39 L CB -1.788 39.378 42.059 -1.487 0.000 0.890 39 L HN 0.388 nan 8.230 nan 0.000 0.434 40 E N -0.251 119.751 120.200 -0.330 0.000 2.208 40 E HA -0.276 4.074 4.350 0.000 0.000 0.202 40 E C 1.848 178.375 176.600 -0.123 0.000 1.014 40 E CA 1.874 58.167 56.400 -0.178 0.000 0.819 40 E CB -0.340 29.285 29.700 -0.126 0.000 0.735 40 E HN 0.636 nan 8.360 nan 0.000 0.469 41 D N -1.004 119.340 120.400 -0.094 0.000 2.084 41 D HA -0.146 4.494 4.640 0.000 0.000 0.196 41 D C 1.696 177.975 176.300 -0.035 0.000 0.985 41 D CA 0.997 54.967 54.000 -0.051 0.000 0.826 41 D CB -0.520 40.281 40.800 0.001 0.000 0.978 41 D HN 0.266 nan 8.370 nan 0.000 0.456 42 F N 2.346 122.227 119.950 -0.114 0.000 2.147 42 F HA -0.256 4.271 4.527 0.000 0.000 0.301 42 F C 2.017 177.805 175.800 -0.021 0.000 1.084 42 F CA 1.605 59.607 58.000 0.004 0.000 1.268 42 F CB 0.019 38.956 39.000 -0.106 0.000 1.009 42 F HN -0.143 nan 8.300 nan 0.000 0.486 43 K N 0.016 120.327 120.400 -0.149 0.000 2.057 43 K HA -0.100 4.220 4.320 0.000 0.000 0.206 43 K C 2.341 178.802 176.600 -0.231 0.000 1.050 43 K CA 1.191 57.354 56.287 -0.206 0.000 0.935 43 K CB -0.539 31.897 32.500 -0.106 0.000 0.715 43 K HN 0.380 nan 8.250 nan 0.000 0.439 44 A N 1.985 124.688 122.820 -0.194 0.000 1.832 44 A HA -0.149 4.171 4.320 0.000 0.000 0.214 44 A C 2.012 179.438 177.584 -0.263 0.000 1.204 44 A CA 1.296 53.222 52.037 -0.185 0.000 0.606 44 A CB -0.420 18.495 19.000 -0.142 0.000 0.849 44 A HN 0.184 nan 8.150 nan 0.000 0.445 45 K N -2.197 118.002 120.400 -0.336 0.000 2.442 45 K HA -0.150 4.170 4.320 0.000 0.000 0.199 45 K C 0.485 176.552 176.600 -0.890 0.000 1.044 45 K CA 1.541 57.490 56.287 -0.563 0.000 0.941 45 K CB -0.159 31.980 32.500 -0.603 0.000 0.759 45 K HN 0.712 nan 8.250 nan 0.000 0.472 46 Y N -2.171 117.864 120.300 -0.443 0.000 2.459 46 Y HA 0.174 4.724 4.550 0.000 0.000 0.271 46 Y C 0.586 176.228 175.900 -0.430 0.000 1.063 46 Y CA -0.989 56.798 58.100 -0.521 0.000 1.216 46 Y CB 0.678 38.587 38.460 -0.919 0.000 1.335 46 Y HN -0.044 nan 8.280 nan 0.000 0.550 47 C N 2.103 121.250 119.300 -0.255 0.000 2.362 47 C HA 0.359 4.819 4.460 0.000 0.000 0.363 47 C C 0.239 175.158 174.990 -0.118 0.000 1.220 47 C CA -0.667 58.247 59.018 -0.174 0.000 2.379 47 C CB 0.463 28.106 27.740 -0.162 0.000 2.351 47 C HN 0.427 nan 8.230 nan 0.000 0.582 48 D N -0.302 120.050 120.400 -0.081 0.000 2.387 48 D HA 0.174 4.814 4.640 0.000 0.000 0.255 48 D C -0.181 176.087 176.300 -0.052 0.000 1.081 48 D CA -0.346 53.619 54.000 -0.059 0.000 0.994 48 D CB 0.757 41.533 40.800 -0.040 0.000 1.127 48 D HN 0.545 nan 8.370 nan 0.000 0.513 49 S N -0.150 115.524 115.700 -0.043 0.000 3.944 49 S HA 0.250 4.721 4.470 0.000 0.000 0.215 49 S C 0.608 175.191 174.600 -0.028 0.000 1.220 49 S CA -0.413 57.764 58.200 -0.037 0.000 0.950 49 S CB -0.469 62.712 63.200 -0.032 0.000 1.615 49 S HN 0.599 nan 8.310 nan 0.000 0.466 50 M N 0.897 120.480 119.600 -0.029 0.000 1.705 50 M HA 0.248 4.728 4.480 0.000 0.000 0.374 50 M C 0.910 177.197 176.300 -0.021 0.000 0.836 50 M CA 1.310 56.597 55.300 -0.021 0.000 1.170 50 M CB -0.349 32.242 32.600 -0.016 0.000 2.362 50 M HN 0.910 nan 8.290 nan 0.000 0.884 51 G N 1.370 110.152 108.800 -0.029 0.000 2.201 51 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 51 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 51 G C 0.039 174.927 174.900 -0.020 0.000 0.994 51 G CA 0.075 45.159 45.100 -0.026 0.000 0.644 51 G HN 0.465 nan 8.290 nan 0.000 0.508 52 R N 1.718 122.207 120.500 -0.019 0.000 2.357 52 R HA 0.452 4.792 4.340 0.000 0.000 0.296 52 R C -2.389 173.895 176.300 -0.027 0.000 1.052 52 R CA -1.410 54.684 56.100 -0.011 0.000 0.988 52 R CB 1.212 31.509 30.300 -0.005 0.000 1.025 52 R HN 0.183 nan 8.270 nan 0.000 0.469 53 P HA 0.055 nan 4.420 nan 0.000 0.285 53 P C -1.056 176.218 177.300 -0.043 0.000 1.259 53 P CA -0.403 62.669 63.100 -0.047 0.000 0.794 53 P CB 1.180 32.892 31.700 0.020 0.000 0.940 54 Q N 3.366 123.123 119.800 -0.070 0.000 2.569 54 Q HA 0.205 4.545 4.340 0.000 0.000 0.226 54 Q C 1.357 177.327 176.000 -0.050 0.000 1.136 54 Q CA -0.309 55.472 55.803 -0.037 0.000 0.947 54 Q CB 0.838 29.561 28.738 -0.025 0.000 1.218 54 Q HN 0.466 nan 8.270 nan 0.000 0.547 55 R N 0.852 121.333 120.500 -0.032 0.000 2.119 55 R HA -0.180 4.160 4.340 0.000 0.000 0.246 55 R C 1.580 177.893 176.300 0.021 0.000 1.146 55 R CA 1.143 57.223 56.100 -0.033 0.000 0.962 55 R CB 0.120 30.452 30.300 0.055 0.000 0.863 55 R HN 0.304 nan 8.270 nan 0.000 0.442 56 K N 0.460 120.897 120.400 0.063 0.000 2.144 56 K HA -0.192 4.128 4.320 0.000 0.000 0.209 56 K C 1.955 178.627 176.600 0.121 0.000 1.047 56 K CA 1.655 58.007 56.287 0.108 0.000 0.927 56 K CB -0.227 32.330 32.500 0.096 0.000 0.716 56 K HN 0.343 nan 8.250 nan 0.000 0.454 57 M N -0.462 119.182 119.600 0.073 0.000 2.394 57 M HA -0.040 4.440 4.480 0.000 0.000 0.264 57 M C 2.083 178.452 176.300 0.114 0.000 1.073 57 M CA 1.069 56.435 55.300 0.111 0.000 1.111 57 M CB -0.165 32.500 32.600 0.107 0.000 1.401 57 M HN 0.082 nan 8.290 nan 0.000 0.448 58 M N -0.655 118.881 119.600 -0.108 0.000 2.254 58 M HA -0.034 4.446 4.480 0.000 0.000 0.265 58 M C 0.892 177.280 176.300 0.148 0.000 1.066 58 M CA 0.371 55.456 55.300 -0.358 0.000 1.123 58 M CB -0.209 31.785 32.600 -1.010 0.000 1.388 58 M HN 0.001 nan 8.290 nan 0.000 0.425 59 S N 1.151 116.994 115.700 0.238 0.000 2.525 59 S HA 0.100 4.570 4.470 0.000 0.000 0.282 59 S C -0.318 174.314 174.600 0.053 0.000 1.324 59 S CA 0.356 58.648 58.200 0.153 0.000 1.025 59 S CB -0.058 63.264 63.200 0.202 0.000 0.820 59 S HN 0.348 nan 8.310 nan 0.000 0.514 60 F N -1.497 118.050 119.950 -0.671 0.000 2.842 60 F HA 0.536 5.063 4.527 0.000 0.000 0.319 60 F C -1.214 174.017 175.800 -0.949 0.000 1.159 60 F CA -1.196 56.424 58.000 -0.635 0.000 0.902 60 F CB 1.201 40.115 39.000 -0.144 0.000 1.311 60 F HN 0.494 nan 8.300 nan 0.000 0.453 61 Q N 1.746 121.548 119.800 0.003 0.000 2.257 61 Q HA 0.863 5.203 4.340 0.000 0.000 0.262 61 Q C -1.612 174.571 176.000 0.306 0.000 0.997 61 Q CA -0.989 54.903 55.803 0.148 0.000 0.873 61 Q CB 2.134 31.219 28.738 0.578 0.000 1.312 61 Q HN 1.207 nan 8.270 nan 0.000 0.450 62 A N 3.246 126.134 122.820 0.113 0.000 2.455 62 A HA 0.590 4.910 4.320 0.000 0.000 0.300 62 A C -1.470 176.289 177.584 0.292 0.000 1.040 62 A CA -0.838 51.319 52.037 0.200 0.000 0.697 62 A CB 1.479 20.516 19.000 0.061 0.000 1.265 62 A HN 0.813 nan 8.150 nan 0.000 0.407 63 N N 1.736 120.676 118.700 0.399 0.000 2.314 63 N HA 0.547 5.287 4.740 0.000 0.000 0.304 63 N C -2.963 172.748 175.510 0.335 0.000 1.073 63 N CA -1.353 51.925 53.050 0.379 0.000 0.822 63 N CB 1.930 40.554 38.487 0.228 0.000 1.280 63 N HN 0.290 nan 8.380 nan 0.000 0.489 64 P HA -0.002 nan 4.420 nan 0.000 0.268 64 P C 0.042 177.363 177.300 0.035 0.000 1.208 64 P CA 0.121 63.133 63.100 -0.148 0.000 0.777 64 P CB 0.373 31.994 31.700 -0.132 0.000 0.875 65 T N -2.184 112.393 114.554 0.039 0.000 2.918 65 T HA 0.238 4.588 4.350 0.000 0.000 0.283 65 T C 1.079 175.831 174.700 0.087 0.000 1.001 65 T CA -0.586 61.599 62.100 0.141 0.000 1.041 65 T CB 0.769 69.741 68.868 0.173 0.000 1.028 65 T HN 0.348 nan 8.240 nan 0.000 0.511 66 E N 0.520 120.778 120.200 0.096 0.000 2.097 66 E HA -0.238 4.112 4.350 0.000 0.000 0.196 66 E C 1.909 178.544 176.600 0.058 0.000 1.000 66 E CA 1.560 57.998 56.400 0.063 0.000 0.804 66 E CB -0.083 29.652 29.700 0.060 0.000 0.740 66 E HN 0.894 nan 8.360 nan 0.000 0.454 67 E N 0.539 120.782 120.200 0.071 0.000 2.085 67 E HA -0.172 4.178 4.350 0.000 0.000 0.194 67 E C 2.045 178.685 176.600 0.066 0.000 0.994 67 E CA 1.397 57.834 56.400 0.061 0.000 0.801 67 E CB 0.132 29.871 29.700 0.064 0.000 0.743 67 E HN 0.050 nan 8.360 nan 0.000 0.453 68 S N 0.288 116.031 115.700 0.071 0.000 2.402 68 S HA -0.082 4.388 4.470 0.000 0.000 0.229 68 S C 1.874 176.551 174.600 0.129 0.000 1.021 68 S CA 0.866 59.127 58.200 0.102 0.000 0.974 68 S CB -0.137 63.064 63.200 0.002 0.000 0.800 68 S HN 0.311 nan 8.310 nan 0.000 0.484 69 I N 2.321 122.932 120.570 0.069 0.000 2.676 69 I HA -0.103 4.067 4.170 0.000 0.000 0.259 69 I C 2.425 178.559 176.117 0.027 0.000 1.194 69 I CA 0.883 62.218 61.300 0.058 0.000 1.473 69 I CB -0.540 37.484 38.000 0.040 0.000 1.096 69 I HN 0.323 nan 8.210 nan 0.000 0.443 70 S N 0.685 116.393 115.700 0.014 0.000 2.423 70 S HA -0.121 4.349 4.470 0.000 0.000 0.231 70 S C 1.897 176.447 174.600 -0.083 0.000 1.014 70 S CA 0.835 59.022 58.200 -0.021 0.000 0.965 70 S CB -0.119 63.075 63.200 -0.011 0.000 0.785 70 S HN 0.473 nan 8.310 nan 0.000 0.495 71 K N -0.432 119.885 120.400 -0.139 0.000 2.306 71 K HA 0.303 4.623 4.320 0.000 0.000 0.200 71 K C -0.662 175.579 176.600 -0.597 0.000 1.083 71 K CA 0.275 56.312 56.287 -0.416 0.000 0.959 71 K CB 0.319 32.450 32.500 -0.614 0.000 0.994 71 K HN 0.376 nan 8.250 nan 0.000 0.492 72 F N 1.501 121.446 119.950 -0.008 0.000 2.310 72 F HA 0.290 4.817 4.527 0.000 0.000 0.365 72 F C -2.121 173.672 175.800 -0.012 0.000 1.080 72 F CA -2.323 55.672 58.000 -0.009 0.000 1.187 72 F CB 1.356 40.346 39.000 -0.017 0.000 1.465 72 F HN -0.085 nan 8.300 nan 0.000 0.496 73 P HA -0.117 nan 4.420 nan 0.000 0.215 73 P C 0.729 178.076 177.300 0.077 0.000 1.157 73 P CA 1.260 64.397 63.100 0.063 0.000 0.859 73 P CB 0.286 32.003 31.700 0.029 0.000 0.786 74 D N -0.952 119.502 120.400 0.090 0.000 2.358 74 D HA -0.019 4.621 4.640 0.000 0.000 0.241 74 D C 0.714 177.070 176.300 0.093 0.000 1.094 74 D CA 0.344 54.395 54.000 0.084 0.000 0.907 74 D CB -0.757 40.090 40.800 0.079 0.000 0.893 74 D HN 0.262 nan 8.370 nan 0.000 0.528 75 M N 1.348 121.006 119.600 0.096 0.000 2.264 75 M HA 0.289 4.769 4.480 0.000 0.000 0.340 75 M C 0.790 177.140 176.300 0.084 0.000 1.420 75 M CA -0.335 55.007 55.300 0.070 0.000 1.254 75 M CB 0.477 33.079 32.600 0.004 0.000 1.575 75 M HN -0.042 nan 8.290 nan 0.000 0.452 76 G N 2.964 111.840 108.800 0.127 0.000 2.467 76 G HA2 0.253 4.213 3.960 0.000 0.000 0.243 76 G HA3 0.253 4.213 3.960 0.000 0.000 0.243 76 G C -0.289 174.757 174.900 0.244 0.000 1.521 76 G CA 0.010 45.211 45.100 0.169 0.000 1.055 76 G HN 0.780 nan 8.290 nan 0.000 0.553 77 S N -1.827 114.043 115.700 0.283 0.000 2.739 77 S HA 0.761 5.231 4.470 0.000 0.000 0.306 77 S C -0.448 174.163 174.600 0.019 0.000 1.115 77 S CA -0.865 57.510 58.200 0.292 0.000 0.985 77 S CB 1.548 64.917 63.200 0.281 0.000 1.133 77 S HN 0.431 nan 8.310 nan 0.000 0.541 78 L N 0.581 121.653 121.223 -0.252 0.000 2.304 78 L HA 0.630 4.970 4.340 0.000 0.000 0.268 78 L C -0.914 175.530 176.870 -0.710 0.000 1.010 78 L CA -0.792 53.742 54.840 -0.510 0.000 0.813 78 L CB 1.675 43.315 42.059 -0.699 0.000 1.315 78 L HN 0.764 nan 8.230 nan 0.000 0.445 79 W N 1.899 122.760 121.300 -0.732 0.000 2.835 79 W HA 0.513 5.173 4.660 0.000 0.000 0.326 79 W C -1.953 174.375 176.519 -0.318 0.000 1.024 79 W CA -0.457 56.551 57.345 -0.561 0.000 1.267 79 W CB 1.395 30.591 29.460 -0.441 0.000 1.267 79 W HN 0.115 nan 8.180 nan 0.000 0.412 80 V N 4.377 123.607 119.914 -1.139 0.000 2.785 80 V HA 0.406 4.526 4.120 0.000 0.000 0.300 80 V C -0.337 175.311 176.094 -0.743 0.000 1.062 80 V CA -0.111 61.656 62.300 -0.888 0.000 1.029 80 V CB 1.781 32.884 31.823 -1.201 0.000 1.024 80 V HN 0.532 nan 8.190 nan 0.000 0.477 81 E N 1.792 121.708 120.200 -0.474 0.000 2.321 81 E HA 0.560 4.910 4.350 0.000 0.000 0.281 81 E C -2.017 174.260 176.600 -0.537 0.000 0.910 81 E CA -0.449 55.802 56.400 -0.250 0.000 0.770 81 E CB 1.411 31.103 29.700 -0.013 0.000 1.225 81 E HN 0.358 nan 8.360 nan 0.000 0.417 82 F N 2.477 122.296 119.950 -0.219 0.000 2.508 82 F HA 0.610 5.137 4.527 0.000 0.000 0.325 82 F C -0.263 175.423 175.800 -0.190 0.000 1.090 82 F CA -0.910 56.941 58.000 -0.249 0.000 0.945 82 F CB 1.886 40.806 39.000 -0.133 0.000 1.156 82 F HN 0.503 nan 8.300 nan 0.000 0.463 83 C N 3.126 122.381 119.300 -0.076 0.000 2.408 83 C HA 0.372 4.832 4.460 0.000 0.000 0.321 83 C C 1.169 176.191 174.990 0.054 0.000 1.245 83 C CA -0.646 58.377 59.018 0.009 0.000 1.523 83 C CB 0.378 28.131 27.740 0.021 0.000 2.178 83 C HN 0.900 nan 8.230 nan 0.000 0.488 84 D N 1.484 121.927 120.400 0.071 0.000 2.263 84 D HA -0.056 4.584 4.640 0.000 0.000 0.208 84 D C 0.518 176.856 176.300 0.065 0.000 0.971 84 D CA 1.167 55.205 54.000 0.062 0.000 0.867 84 D CB 0.162 40.995 40.800 0.056 0.000 0.929 84 D HN 0.727 nan 8.370 nan 0.000 0.492 85 E N 0.952 121.199 120.200 0.078 0.000 2.166 85 E HA 0.049 4.399 4.350 0.000 0.000 0.279 85 E C -1.630 175.022 176.600 0.085 0.000 1.095 85 E CA -1.335 55.112 56.400 0.079 0.000 0.888 85 E CB 1.197 30.952 29.700 0.092 0.000 1.041 85 E HN 0.068 nan 8.360 nan 0.000 0.414 86 P HA -0.172 nan 4.420 nan 0.000 0.215 86 P C 0.397 177.750 177.300 0.088 0.000 1.157 86 P CA 1.169 64.318 63.100 0.081 0.000 0.874 86 P CB 0.312 32.049 31.700 0.062 0.000 0.790 87 S N -0.402 115.335 115.700 0.061 0.000 2.448 87 S HA 0.335 4.805 4.470 0.000 0.000 0.320 87 S C -0.537 174.088 174.600 0.042 0.000 1.071 87 S CA -0.769 57.451 58.200 0.034 0.000 1.113 87 S CB -0.054 63.157 63.200 0.018 0.000 0.972 87 S HN -0.299 nan 8.310 nan 0.000 0.465 88 V N 5.285 125.226 119.914 0.045 0.000 2.461 88 V HA 0.594 4.714 4.120 0.000 0.000 0.275 88 V C 1.173 177.271 176.094 0.006 0.000 1.047 88 V CA -0.101 62.245 62.300 0.075 0.000 0.955 88 V CB 1.099 33.043 31.823 0.201 0.000 0.988 88 V HN 0.916 nan 8.190 nan 0.000 0.471 89 G N 2.275 111.082 108.800 0.012 0.000 2.552 89 G HA2 0.441 4.401 3.960 0.000 0.000 0.324 89 G HA3 0.441 4.401 3.960 0.000 0.000 0.324 89 G C 0.882 175.771 174.900 -0.019 0.000 1.217 89 G CA 0.033 45.128 45.100 -0.010 0.000 0.989 89 G HN 0.531 nan 8.290 nan 0.000 0.490 90 V N 0.213 120.113 119.914 -0.023 0.000 2.252 90 V HA -0.200 3.920 4.120 0.000 0.000 0.249 90 V C 2.772 178.860 176.094 -0.010 0.000 1.056 90 V CA 2.819 65.104 62.300 -0.025 0.000 1.022 90 V CB -0.591 31.220 31.823 -0.020 0.000 0.641 90 V HN 0.792 nan 8.190 nan 0.000 0.445 91 K N -0.819 119.582 120.400 0.002 0.000 2.113 91 K HA -0.185 4.135 4.320 0.000 0.000 0.208 91 K C 2.054 178.671 176.600 0.029 0.000 1.047 91 K CA 2.124 58.419 56.287 0.014 0.000 0.928 91 K CB -0.423 32.088 32.500 0.018 0.000 0.716 91 K HN 0.633 nan 8.250 nan 0.000 0.446 92 T N 0.862 115.435 114.554 0.032 0.000 2.812 92 T HA -0.132 4.218 4.350 0.000 0.000 0.264 92 T C 1.702 176.433 174.700 0.051 0.000 1.042 92 T CA 1.165 63.301 62.100 0.061 0.000 1.140 92 T CB -0.105 68.811 68.868 0.079 0.000 0.870 92 T HN 0.133 nan 8.240 nan 0.000 0.445 93 M N 1.380 120.966 119.600 -0.023 0.000 2.132 93 M HA 0.079 4.559 4.480 0.000 0.000 0.263 93 M C 1.976 178.295 176.300 0.032 0.000 1.065 93 M CA 1.567 56.823 55.300 -0.074 0.000 1.122 93 M CB -0.330 32.178 32.600 -0.154 0.000 1.365 93 M HN -0.038 nan 8.290 nan 0.000 0.411 94 K N -0.930 119.479 120.400 0.015 0.000 2.074 94 K HA -0.169 4.151 4.320 0.000 0.000 0.209 94 K C 1.734 178.364 176.600 0.050 0.000 1.048 94 K CA 2.055 58.352 56.287 0.017 0.000 0.926 94 K CB -0.582 31.922 32.500 0.007 0.000 0.713 94 K HN 0.449 nan 8.250 nan 0.000 0.444 95 T N 0.837 115.442 114.554 0.085 0.000 2.759 95 T HA -0.172 4.178 4.350 0.000 0.000 0.269 95 T C 1.440 176.260 174.700 0.200 0.000 1.042 95 T CA 1.278 63.447 62.100 0.116 0.000 1.140 95 T CB -0.275 68.667 68.868 0.124 0.000 0.864 95 T HN 0.189 nan 8.240 nan 0.000 0.455 96 F N 2.025 122.013 119.950 0.063 0.000 2.118 96 F HA 0.047 4.574 4.527 0.000 0.000 0.293 96 F C 2.194 178.040 175.800 0.077 0.000 1.102 96 F CA 0.270 58.343 58.000 0.123 0.000 1.247 96 F CB -0.738 38.312 39.000 0.083 0.000 1.017 96 F HN -0.100 nan 8.300 nan 0.000 0.475 97 V N 1.069 120.919 119.914 -0.105 0.000 2.794 97 V HA -0.296 3.824 4.120 0.000 0.000 0.260 97 V C 2.320 178.316 176.094 -0.163 0.000 1.103 97 V CA 1.869 64.040 62.300 -0.214 0.000 1.125 97 V CB -0.860 30.905 31.823 -0.096 0.000 0.702 97 V HN 0.412 nan 8.190 nan 0.000 0.494 98 I N -1.027 119.495 120.570 -0.081 0.000 2.628 98 I HA -0.075 4.095 4.170 0.000 0.000 0.255 98 I C 2.507 178.590 176.117 -0.057 0.000 1.119 98 I CA 0.906 62.173 61.300 -0.056 0.000 1.448 98 I CB -0.394 37.600 38.000 -0.011 0.000 1.133 98 I HN 0.336 nan 8.210 nan 0.000 0.438 99 H N 1.982 120.967 119.070 -0.141 0.000 2.290 99 H HA -0.164 4.392 4.556 0.000 0.000 0.298 99 H C 2.080 177.249 175.328 -0.266 0.000 1.087 99 H CA 2.039 57.974 56.048 -0.188 0.000 1.291 99 H CB -0.374 29.311 29.762 -0.129 0.000 1.369 99 H HN 0.204 nan 8.280 nan 0.000 0.492 100 I N 0.212 120.495 120.570 -0.477 0.000 2.163 100 I HA -0.323 3.847 4.170 0.000 0.000 0.243 100 I C 2.789 178.733 176.117 -0.289 0.000 1.085 100 I CA 1.834 62.895 61.300 -0.398 0.000 1.347 100 I CB -0.501 37.284 38.000 -0.358 0.000 1.044 100 I HN 0.427 nan 8.210 nan 0.000 0.408 101 Q N 1.078 120.741 119.800 -0.228 0.000 2.002 101 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 101 Q C 2.116 178.009 176.000 -0.178 0.000 0.988 101 Q CA 1.960 57.667 55.803 -0.161 0.000 0.843 101 Q CB -0.022 28.643 28.738 -0.121 0.000 0.908 101 Q HN 0.481 nan 8.270 nan 0.000 0.420 102 E N 0.123 120.218 120.200 -0.174 0.000 2.048 102 E HA -0.214 4.136 4.350 0.000 0.000 0.202 102 E C 1.565 178.026 176.600 -0.232 0.000 1.021 102 E CA 1.355 57.660 56.400 -0.159 0.000 0.825 102 E CB 0.002 29.637 29.700 -0.108 0.000 0.756 102 E HN 0.166 nan 8.360 nan 0.000 0.454 103 K N 0.882 121.052 120.400 -0.383 0.000 2.569 103 K HA 0.015 4.335 4.320 0.000 0.000 0.193 103 K C -0.252 175.976 176.600 -0.620 0.000 1.026 103 K CA -0.012 55.943 56.287 -0.554 0.000 1.093 103 K CB -0.943 31.042 32.500 -0.857 0.000 0.849 103 K HN 0.263 nan 8.250 nan 0.000 0.509 104 N N 0.689 119.161 118.700 -0.380 0.000 2.586 104 N HA -0.210 4.530 4.740 0.000 0.000 0.282 104 N C -1.439 173.986 175.510 -0.141 0.000 1.171 104 N CA 0.160 53.084 53.050 -0.210 0.000 0.733 104 N CB -0.796 37.613 38.487 -0.130 0.000 0.910 104 N HN 0.171 nan 8.380 nan 0.000 0.548 105 F N 1.086 120.987 119.950 -0.082 0.000 2.467 105 F HA 0.138 4.665 4.527 0.000 0.000 0.336 105 F C 1.489 177.278 175.800 -0.018 0.000 1.123 105 F CA -0.785 57.193 58.000 -0.037 0.000 0.964 105 F CB 1.663 40.621 39.000 -0.070 0.000 1.136 105 F HN 0.319 nan 8.300 nan 0.000 0.447 106 Q N 1.533 121.471 119.800 0.230 0.000 2.291 106 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 106 Q C -0.398 175.660 176.000 0.096 0.000 0.970 106 Q CA 1.023 56.905 55.803 0.131 0.000 0.876 106 Q CB 0.380 29.194 28.738 0.126 0.000 0.935 106 Q HN 0.644 nan 8.270 nan 0.000 0.455 107 T N -0.851 113.753 114.554 0.084 0.000 2.933 107 T HA 0.609 4.959 4.350 0.000 0.000 0.305 107 T C -0.868 173.830 174.700 -0.004 0.000 1.092 107 T CA -0.440 61.679 62.100 0.031 0.000 1.008 107 T CB 1.821 70.698 68.868 0.016 0.000 1.102 107 T HN 0.190 nan 8.240 nan 0.000 0.469 108 G N 1.817 110.639 108.800 0.037 0.000 2.683 108 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 108 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 108 G C -0.973 174.074 174.900 0.244 0.000 1.432 108 G CA -0.552 44.624 45.100 0.128 0.000 0.978 108 G HN 0.749 nan 8.290 nan 0.000 0.513 109 I N 2.039 122.732 120.570 0.206 0.000 2.321 109 I HA 0.338 4.508 4.170 0.000 0.000 0.291 109 I C -0.974 175.265 176.117 0.204 0.000 0.998 109 I CA -0.730 60.673 61.300 0.171 0.000 1.227 109 I CB 1.760 39.720 38.000 -0.067 0.000 1.368 109 I HN 0.414 nan 8.210 nan 0.000 0.466 110 F N 7.986 127.982 119.950 0.076 0.000 2.347 110 F HA 0.480 5.007 4.527 0.000 0.000 0.366 110 F C -0.474 175.236 175.800 -0.150 0.000 1.107 110 F CA -0.657 57.239 58.000 -0.174 0.000 1.058 110 F CB 0.857 39.794 39.000 -0.105 0.000 1.236 110 F HN 0.035 nan 8.300 nan 0.000 0.456 111 V N 7.779 127.188 119.914 -0.841 0.000 2.432 111 V HA 0.229 4.349 4.120 0.000 0.000 0.275 111 V C -0.438 175.182 176.094 -0.791 0.000 1.043 111 V CA -0.503 61.337 62.300 -0.767 0.000 0.925 111 V CB 0.185 31.357 31.823 -1.085 0.000 0.985 111 V HN 0.656 nan 8.190 nan 0.000 0.466 112 Y N 2.151 122.186 120.300 -0.441 0.000 2.630 112 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 112 Y C 0.807 176.647 175.900 -0.100 0.000 1.051 112 Y CA -1.212 56.715 58.100 -0.288 0.000 1.121 112 Y CB 1.225 39.645 38.460 -0.067 0.000 1.299 112 Y HN 0.464 nan 8.280 nan 0.000 0.498 113 Q N 0.587 120.519 119.800 0.219 0.000 2.042 113 Q HA -0.023 4.317 4.340 0.000 0.000 0.194 113 Q C 1.086 177.214 176.000 0.213 0.000 0.978 113 Q CA 1.645 57.535 55.803 0.145 0.000 0.828 113 Q CB -0.047 28.756 28.738 0.109 0.000 0.901 113 Q HN 0.911 nan 8.270 nan 0.000 0.461 114 N N 0.189 119.041 118.700 0.254 0.000 2.499 114 N HA -0.030 4.710 4.740 0.000 0.000 0.182 114 N C 0.121 175.795 175.510 0.275 0.000 1.034 114 N CA 0.669 53.843 53.050 0.207 0.000 0.882 114 N CB 0.245 38.798 38.487 0.110 0.000 1.125 114 N HN 0.244 nan 8.380 nan 0.000 0.436 115 N N -0.877 117.909 118.700 0.144 0.000 3.836 115 N HA 0.140 4.880 4.740 0.000 0.000 0.229 115 N C -1.789 173.437 175.510 -0.473 0.000 1.375 115 N CA -0.617 52.278 53.050 -0.259 0.000 0.838 115 N CB 0.746 39.188 38.487 -0.076 0.000 1.447 115 N HN 0.010 nan 8.380 nan 0.000 0.458 116 I N 0.195 120.429 120.570 -0.560 0.000 2.910 116 I HA 0.349 4.519 4.170 0.000 0.000 0.310 116 I C 0.254 176.265 176.117 -0.178 0.000 1.043 116 I CA -0.830 60.270 61.300 -0.333 0.000 1.053 116 I CB 2.037 39.827 38.000 -0.350 0.000 1.242 116 I HN 0.428 nan 8.210 nan 0.000 0.452 117 T N 4.554 119.040 114.554 -0.114 0.000 2.794 117 T HA 0.114 4.464 4.350 0.000 0.000 0.296 117 T C -1.838 172.819 174.700 -0.071 0.000 0.949 117 T CA -0.881 61.175 62.100 -0.074 0.000 1.101 117 T CB 1.134 69.972 68.868 -0.050 0.000 0.905 117 T HN 0.380 nan 8.240 nan 0.000 0.516 118 P HA -0.128 nan 4.420 nan 0.000 0.218 118 P C 1.400 178.674 177.300 -0.042 0.000 1.146 118 P CA 0.975 64.047 63.100 -0.047 0.000 0.820 118 P CB 0.144 31.823 31.700 -0.034 0.000 0.778 119 S N -0.248 115.428 115.700 -0.040 0.000 2.338 119 S HA -0.122 4.348 4.470 0.000 0.000 0.218 119 S C 2.118 176.693 174.600 -0.043 0.000 1.032 119 S CA 1.361 59.540 58.200 -0.035 0.000 0.999 119 S CB -1.249 61.934 63.200 -0.029 0.000 0.905 119 S HN 0.159 nan 8.310 nan 0.000 0.439 120 A N 1.725 124.512 122.820 -0.054 0.000 1.972 120 A HA -0.075 4.245 4.320 0.000 0.000 0.219 120 A C 2.098 179.636 177.584 -0.078 0.000 1.169 120 A CA 1.337 53.333 52.037 -0.070 0.000 0.635 120 A CB -0.612 18.335 19.000 -0.088 0.000 0.810 120 A HN 0.331 nan 8.150 nan 0.000 0.446 121 M N -0.019 119.536 119.600 -0.075 0.000 2.149 121 M HA -0.125 4.355 4.480 0.000 0.000 0.261 121 M C 1.603 177.874 176.300 -0.047 0.000 1.064 121 M CA 1.590 56.850 55.300 -0.066 0.000 1.102 121 M CB -0.909 31.654 32.600 -0.060 0.000 1.369 121 M HN 0.373 nan 8.290 nan 0.000 0.408 122 K N -0.446 119.930 120.400 -0.041 0.000 2.525 122 K HA 0.013 4.333 4.320 0.000 0.000 0.192 122 K C 1.727 178.307 176.600 -0.033 0.000 1.029 122 K CA 0.198 56.466 56.287 -0.032 0.000 1.029 122 K CB -0.002 32.482 32.500 -0.027 0.000 0.814 122 K HN 0.337 nan 8.250 nan 0.000 0.503 123 L N 0.360 121.558 121.223 -0.042 0.000 2.446 123 L HA -0.077 4.263 4.340 0.000 0.000 0.219 123 L C 1.762 178.607 176.870 -0.042 0.000 1.116 123 L CA 0.170 54.984 54.840 -0.042 0.000 0.844 123 L CB 0.154 42.183 42.059 -0.051 0.000 0.970 123 L HN -0.058 nan 8.230 nan 0.000 0.457 124 V N 0.715 120.607 119.914 -0.038 0.000 2.214 124 V HA -0.143 3.977 4.120 0.000 0.000 0.244 124 V C -1.372 174.708 176.094 -0.025 0.000 1.045 124 V CA 1.247 63.532 62.300 -0.026 0.000 0.993 124 V CB -1.842 29.973 31.823 -0.014 0.000 0.633 124 V HN 0.368 nan 8.190 nan 0.000 0.449 125 P HA 0.098 nan 4.420 nan 0.000 0.267 125 P C -0.166 177.120 177.300 -0.022 0.000 1.328 125 P CA 1.029 64.118 63.100 -0.018 0.000 0.990 125 P CB 0.559 32.250 31.700 -0.014 0.000 1.168 126 S N 2.191 117.875 115.700 -0.027 0.000 2.933 126 S HA 0.178 4.648 4.470 0.000 0.000 0.236 126 S C 0.285 174.865 174.600 -0.034 0.000 0.836 126 S CA -0.474 57.709 58.200 -0.029 0.000 1.298 126 S CB -1.202 61.978 63.200 -0.033 0.000 1.243 126 S HN 0.432 nan 8.310 nan 0.000 0.607 127 I N -1.030 119.520 120.570 -0.033 0.000 2.857 127 I HA 0.422 4.592 4.170 0.000 0.000 0.314 127 I C -2.950 173.152 176.117 -0.024 0.000 1.527 127 I CA -1.752 59.527 61.300 -0.036 0.000 0.786 127 I CB 0.871 38.838 38.000 -0.055 0.000 2.127 127 I HN -0.138 nan 8.210 nan 0.000 0.596 128 P HA 0.128 nan 4.420 nan 0.000 0.265 128 P C -1.602 175.696 177.300 -0.004 0.000 1.187 128 P CA -0.171 62.925 63.100 -0.007 0.000 0.766 128 P CB 0.487 32.184 31.700 -0.005 0.000 0.820 129 P HA 0.045 nan 4.420 nan 0.000 0.226 129 P C 0.444 177.753 177.300 0.014 0.000 1.161 129 P CA 0.268 63.374 63.100 0.011 0.000 0.804 129 P CB -0.008 31.704 31.700 0.019 0.000 0.829 130 A N 1.764 124.592 122.820 0.014 0.000 2.589 130 A HA 0.149 4.469 4.320 0.000 0.000 0.259 130 A C 0.826 178.414 177.584 0.008 0.000 1.000 130 A CA 0.769 52.816 52.037 0.017 0.000 0.847 130 A CB -0.914 18.090 19.000 0.006 0.000 0.885 130 A HN 0.487 nan 8.150 nan 0.000 0.508 131 T N 0.731 115.296 114.554 0.019 0.000 2.934 131 T HA 0.753 5.103 4.350 0.000 0.000 0.283 131 T C -0.107 174.605 174.700 0.020 0.000 1.005 131 T CA -0.692 61.418 62.100 0.015 0.000 1.041 131 T CB 1.129 70.010 68.868 0.022 0.000 1.042 131 T HN 0.455 nan 8.240 nan 0.000 0.505 132 I N 1.028 121.613 120.570 0.025 0.000 2.582 132 I HA 0.432 4.602 4.170 0.000 0.000 0.292 132 I C -0.243 175.920 176.117 0.077 0.000 1.066 132 I CA -0.848 60.489 61.300 0.062 0.000 1.053 132 I CB 2.348 40.378 38.000 0.049 0.000 1.241 132 I HN 0.736 nan 8.210 nan 0.000 0.421 133 E N 3.171 123.447 120.200 0.126 0.000 2.277 133 E HA 0.591 4.941 4.350 0.000 0.000 0.266 133 E C -0.963 175.720 176.600 0.139 0.000 0.901 133 E CA -0.812 55.630 56.400 0.071 0.000 0.782 133 E CB 2.613 32.371 29.700 0.097 0.000 1.228 133 E HN 0.626 nan 8.360 nan 0.000 0.424 134 T N -0.972 113.564 114.554 -0.029 0.000 2.876 134 T HA 0.704 5.054 4.350 0.000 0.000 0.289 134 T C -0.957 173.602 174.700 -0.234 0.000 1.014 134 T CA -0.702 61.469 62.100 0.119 0.000 0.986 134 T CB 0.560 69.606 68.868 0.296 0.000 1.021 134 T HN 0.265 nan 8.240 nan 0.000 0.458 135 F N 1.778 121.670 119.950 -0.097 0.000 2.569 135 F HA 0.473 5.000 4.527 0.000 0.000 0.312 135 F C 0.163 175.513 175.800 -0.750 0.000 1.109 135 F CA -1.101 56.720 58.000 -0.299 0.000 0.919 135 F CB 2.158 40.995 39.000 -0.272 0.000 1.211 135 F HN 0.613 nan 8.300 nan 0.000 0.446 136 N N 2.908 121.239 118.700 -0.614 0.000 2.408 136 N HA 0.074 4.814 4.740 0.000 0.000 0.257 136 N C 0.902 176.193 175.510 -0.366 0.000 1.064 136 N CA 0.308 52.817 53.050 -0.903 0.000 0.952 136 N CB 0.877 39.096 38.487 -0.447 0.000 1.093 136 N HN 0.806 nan 8.380 nan 0.000 0.490 137 E N 2.740 122.750 120.200 -0.317 0.000 2.196 137 E HA -0.346 4.004 4.350 0.000 0.000 0.222 137 E C 1.530 178.078 176.600 -0.088 0.000 1.072 137 E CA 2.472 58.793 56.400 -0.133 0.000 0.902 137 E CB -0.133 29.536 29.700 -0.053 0.000 0.780 137 E HN 0.787 nan 8.360 nan 0.000 0.467 138 A N 1.125 123.899 122.820 -0.076 0.000 1.892 138 A HA -0.199 4.121 4.320 0.000 0.000 0.218 138 A C 2.319 179.875 177.584 -0.048 0.000 1.188 138 A CA 2.025 54.033 52.037 -0.047 0.000 0.631 138 A CB -0.723 18.260 19.000 -0.028 0.000 0.822 138 A HN 0.348 nan 8.150 nan 0.000 0.447 139 A N -1.478 121.315 122.820 -0.045 0.000 2.248 139 A HA 0.330 4.650 4.320 0.000 0.000 0.210 139 A C 1.609 179.183 177.584 -0.016 0.000 1.174 139 A CA 0.987 53.015 52.037 -0.015 0.000 0.750 139 A CB -0.398 18.616 19.000 0.022 0.000 0.780 139 A HN 0.482 nan 8.150 nan 0.000 0.478 140 L N -1.777 119.410 121.223 -0.059 0.000 2.920 140 L HA 0.089 4.429 4.340 0.000 0.000 0.257 140 L C 1.585 178.383 176.870 -0.120 0.000 1.150 140 L CA -0.040 54.738 54.840 -0.102 0.000 0.959 140 L CB 0.530 42.494 42.059 -0.159 0.000 1.321 140 L HN 0.112 nan 8.230 nan 0.000 0.555 141 V N 0.016 119.870 119.914 -0.100 0.000 2.688 141 V HA -0.121 3.999 4.120 0.000 0.000 0.256 141 V C 0.826 176.835 176.094 -0.140 0.000 1.084 141 V CA 0.994 63.224 62.300 -0.116 0.000 1.103 141 V CB -0.218 31.557 31.823 -0.081 0.000 0.688 141 V HN 0.119 nan 8.190 nan 0.000 0.480 142 V N 0.199 120.038 119.914 -0.126 0.000 2.709 142 V HA 0.381 4.501 4.120 0.000 0.000 0.308 142 V C -0.356 175.637 176.094 -0.168 0.000 1.062 142 V CA -0.919 61.298 62.300 -0.137 0.000 0.901 142 V CB 2.035 33.803 31.823 -0.092 0.000 1.003 142 V HN 0.300 nan 8.190 nan 0.000 0.425 143 N N 3.894 122.438 118.700 -0.261 0.000 2.439 143 N HA 0.196 4.936 4.740 0.000 0.000 0.243 143 N C 1.205 176.528 175.510 -0.312 0.000 1.088 143 N CA -0.297 52.536 53.050 -0.360 0.000 0.940 143 N CB 0.927 38.966 38.487 -0.745 0.000 1.180 143 N HN 0.793 nan 8.380 nan 0.000 0.505 144 I N 1.373 121.804 120.570 -0.233 0.000 2.248 144 I HA -0.235 3.935 4.170 0.000 0.000 0.248 144 I C 1.733 177.743 176.117 -0.178 0.000 1.107 144 I CA 1.642 62.836 61.300 -0.177 0.000 1.373 144 I CB -0.946 36.949 38.000 -0.174 0.000 1.055 144 I HN 0.392 nan 8.210 nan 0.000 0.418 145 T N -1.859 112.469 114.554 -0.377 0.000 2.996 145 T HA -0.190 4.160 4.350 0.000 0.000 0.271 145 T C 1.446 176.160 174.700 0.023 0.000 1.126 145 T CA 1.472 63.397 62.100 -0.291 0.000 1.103 145 T CB -0.826 67.691 68.868 -0.584 0.000 0.870 145 T HN 0.511 nan 8.240 nan 0.000 0.528 146 H N -0.251 118.749 119.070 -0.117 0.000 2.539 146 H HA 0.311 4.867 4.556 0.000 0.000 0.267 146 H C 0.429 175.736 175.328 -0.034 0.000 0.982 146 H CA -0.651 55.356 56.048 -0.068 0.000 1.146 146 H CB -0.624 29.100 29.762 -0.063 0.000 1.382 146 H HN 0.636 nan 8.280 nan 0.000 0.577 147 H N 0.343 119.426 119.070 0.022 0.000 2.582 147 H HA 0.048 4.604 4.556 0.000 0.000 0.345 147 H C 1.522 176.845 175.328 -0.008 0.000 1.104 147 H CA 0.040 56.085 56.048 -0.005 0.000 1.390 147 H CB 0.881 30.626 29.762 -0.029 0.000 1.461 147 H HN 0.163 nan 8.280 nan 0.000 0.551 148 E N 2.357 122.177 120.200 -0.634 0.000 2.068 148 E HA -0.221 4.129 4.350 0.000 0.000 0.207 148 E C 1.287 177.815 176.600 -0.119 0.000 1.032 148 E CA 1.595 57.772 56.400 -0.372 0.000 0.839 148 E CB 0.051 29.463 29.700 -0.479 0.000 0.758 148 E HN 0.507 nan 8.360 nan 0.000 0.457 149 L N 0.453 121.699 121.223 0.038 0.000 2.622 149 L HA 0.017 4.357 4.340 0.000 0.000 0.233 149 L C 0.185 177.143 176.870 0.146 0.000 1.156 149 L CA 0.670 55.601 54.840 0.150 0.000 0.866 149 L CB -0.184 42.012 42.059 0.227 0.000 0.980 149 L HN -0.045 nan 8.230 nan 0.000 0.448 150 V N 2.876 122.880 119.914 0.151 0.000 2.333 150 V HA 0.295 4.415 4.120 0.000 0.000 0.274 150 V C -1.699 174.460 176.094 0.108 0.000 1.028 150 V CA -1.323 61.052 62.300 0.125 0.000 0.851 150 V CB 1.060 32.929 31.823 0.077 0.000 1.000 150 V HN 0.147 nan 8.190 nan 0.000 0.456 151 P HA 0.288 nan 4.420 nan 0.000 0.276 151 P C -0.653 176.741 177.300 0.156 0.000 1.252 151 P CA -0.791 62.354 63.100 0.075 0.000 0.802 151 P CB 1.125 32.822 31.700 -0.005 0.000 1.035 152 K N 1.364 121.812 120.400 0.079 0.000 2.412 152 K HA 0.132 4.452 4.320 0.000 0.000 0.284 152 K C -0.125 176.545 176.600 0.118 0.000 1.046 152 K CA 0.073 56.428 56.287 0.114 0.000 0.999 152 K CB -0.214 32.311 32.500 0.043 0.000 0.941 152 K HN 0.503 nan 8.250 nan 0.000 0.474 153 H N 1.983 121.053 119.070 -0.001 0.000 2.463 153 H HA 0.429 4.985 4.556 0.000 0.000 0.332 153 H C -0.293 175.055 175.328 0.034 0.000 1.127 153 H CA -0.511 55.543 56.048 0.010 0.000 1.238 153 H CB 0.901 30.677 29.762 0.022 0.000 1.478 153 H HN 0.369 nan 8.280 nan 0.000 0.499 154 I N 2.150 122.801 120.570 0.136 0.000 2.468 154 I HA 0.251 4.421 4.170 0.000 0.000 0.285 154 I C -0.038 176.164 176.117 0.141 0.000 1.039 154 I CA -0.727 60.647 61.300 0.124 0.000 1.074 154 I CB 1.689 39.746 38.000 0.095 0.000 1.228 154 I HN 0.338 nan 8.210 nan 0.000 0.436 155 R N 6.368 126.948 120.500 0.134 0.000 2.489 155 R HA 0.392 4.732 4.340 0.000 0.000 0.287 155 R C -0.981 175.482 176.300 0.273 0.000 1.053 155 R CA -0.144 56.042 56.100 0.143 0.000 1.036 155 R CB 0.560 30.868 30.300 0.014 0.000 0.966 155 R HN 0.579 nan 8.270 nan 0.000 0.432 156 L N 3.556 124.935 121.223 0.260 0.000 2.334 156 L HA 0.262 4.602 4.340 0.000 0.000 0.277 156 L C 0.656 177.718 176.870 0.320 0.000 1.075 156 L CA -0.681 54.316 54.840 0.262 0.000 0.804 156 L CB 1.667 43.828 42.059 0.170 0.000 1.174 156 L HN 0.773 nan 8.230 nan 0.000 0.438 157 S N 0.020 115.814 115.700 0.156 0.000 2.585 157 S HA 0.016 4.486 4.470 0.000 0.000 0.273 157 S C 1.200 175.825 174.600 0.041 0.000 1.339 157 S CA -0.165 58.024 58.200 -0.018 0.000 1.028 157 S CB 1.369 64.318 63.200 -0.418 0.000 0.906 157 S HN 0.762 nan 8.310 nan 0.000 0.528 158 S N 0.147 115.877 115.700 0.051 0.000 2.469 158 S HA -0.174 4.296 4.470 0.000 0.000 0.238 158 S C 1.230 175.831 174.600 0.001 0.000 0.998 158 S CA 1.223 59.446 58.200 0.039 0.000 0.957 158 S CB -0.550 62.675 63.200 0.042 0.000 0.764 158 S HN 0.806 nan 8.310 nan 0.000 0.514 159 D N 1.611 121.992 120.400 -0.033 0.000 2.120 159 D HA -0.048 4.592 4.640 0.000 0.000 0.202 159 D C 1.961 178.241 176.300 -0.034 0.000 0.972 159 D CA 1.165 55.139 54.000 -0.042 0.000 0.837 159 D CB -0.227 40.530 40.800 -0.072 0.000 0.989 159 D HN 0.643 nan 8.370 nan 0.000 0.469 160 E N 0.476 120.656 120.200 -0.033 0.000 2.153 160 E HA -0.167 4.183 4.350 0.000 0.000 0.194 160 E C 2.043 178.639 176.600 -0.008 0.000 0.988 160 E CA 0.616 57.008 56.400 -0.012 0.000 0.811 160 E CB 0.059 29.766 29.700 0.012 0.000 0.746 160 E HN 0.203 nan 8.360 nan 0.000 0.466 161 K N 1.301 121.704 120.400 0.004 0.000 2.057 161 K HA -0.150 4.170 4.320 0.000 0.000 0.207 161 K C 2.072 178.659 176.600 -0.022 0.000 1.049 161 K CA 1.097 57.382 56.287 -0.004 0.000 0.931 161 K CB 0.105 32.618 32.500 0.023 0.000 0.714 161 K HN -0.017 nan 8.250 nan 0.000 0.440 162 R N 0.252 120.742 120.500 -0.016 0.000 2.075 162 R HA -0.128 4.212 4.340 0.000 0.000 0.232 162 R C 2.281 178.563 176.300 -0.029 0.000 1.126 162 R CA 1.483 57.571 56.100 -0.019 0.000 0.963 162 R CB -0.212 30.078 30.300 -0.016 0.000 0.858 162 R HN 0.211 nan 8.270 nan 0.000 0.435 163 E N 1.169 121.349 120.200 -0.033 0.000 2.077 163 E HA -0.172 4.178 4.350 0.000 0.000 0.193 163 E C 1.739 178.307 176.600 -0.053 0.000 0.989 163 E CA 0.777 57.152 56.400 -0.042 0.000 0.800 163 E CB -0.146 29.532 29.700 -0.037 0.000 0.746 163 E HN 0.112 nan 8.360 nan 0.000 0.452 164 L N 0.265 121.450 121.223 -0.064 0.000 1.955 164 L HA -0.148 4.192 4.340 0.000 0.000 0.213 164 L C 2.164 179.013 176.870 -0.033 0.000 1.072 164 L CA 1.847 56.627 54.840 -0.100 0.000 0.755 164 L CB -0.721 41.195 42.059 -0.239 0.000 0.888 164 L HN 0.266 nan 8.230 nan 0.000 0.432 165 L N -0.519 120.678 121.223 -0.044 0.000 2.261 165 L HA -0.246 4.094 4.340 0.000 0.000 0.216 165 L C 2.621 179.493 176.870 0.002 0.000 1.114 165 L CA 1.521 56.354 54.840 -0.012 0.000 0.777 165 L CB -0.606 41.444 42.059 -0.016 0.000 0.910 165 L HN 0.416 nan 8.230 nan 0.000 0.440 166 K N -0.235 120.153 120.400 -0.019 0.000 2.044 166 K HA -0.093 4.227 4.320 0.000 0.000 0.204 166 K C 2.362 178.932 176.600 -0.050 0.000 1.045 166 K CA 0.510 56.780 56.287 -0.028 0.000 0.951 166 K CB 0.151 32.630 32.500 -0.036 0.000 0.738 166 K HN 0.059 nan 8.250 nan 0.000 0.443 167 R N -0.063 120.377 120.500 -0.100 0.000 2.096 167 R HA -0.135 4.205 4.340 0.000 0.000 0.235 167 R C 2.065 178.209 176.300 -0.259 0.000 1.127 167 R CA 1.439 57.419 56.100 -0.201 0.000 0.968 167 R CB -0.813 29.307 30.300 -0.300 0.000 0.861 167 R HN 0.411 nan 8.270 nan 0.000 0.440 168 Y N 0.567 120.836 120.300 -0.052 0.000 2.523 168 Y HA 0.091 4.641 4.550 0.000 0.000 0.279 168 Y C 0.220 176.103 175.900 -0.028 0.000 1.139 168 Y CA -0.078 57.999 58.100 -0.038 0.000 1.296 168 Y CB 0.144 38.572 38.460 -0.053 0.000 1.045 168 Y HN -0.039 nan 8.280 nan 0.000 0.538 169 R N 0.490 121.035 120.500 0.076 0.000 3.084 169 R HA -0.173 4.167 4.340 0.000 0.000 0.258 169 R C -1.504 174.829 176.300 0.054 0.000 0.914 169 R CA 0.232 56.358 56.100 0.043 0.000 0.646 169 R CB -2.724 27.592 30.300 0.027 0.000 1.330 169 R HN 0.261 nan 8.270 nan 0.000 0.465 170 L N 0.168 121.420 121.223 0.049 0.000 2.323 170 L HA 0.565 4.905 4.340 0.000 0.000 0.265 170 L C 0.583 177.463 176.870 0.016 0.000 1.012 170 L CA -1.308 53.552 54.840 0.033 0.000 0.820 170 L CB 1.865 43.940 42.059 0.027 0.000 1.334 170 L HN 0.084 nan 8.230 nan 0.000 0.427 171 K N 0.240 120.648 120.400 0.012 0.000 2.127 171 K HA 0.218 4.538 4.320 0.000 0.000 0.240 171 K C 0.455 177.058 176.600 0.006 0.000 1.024 171 K CA -0.582 55.711 56.287 0.009 0.000 0.918 171 K CB 1.198 33.703 32.500 0.009 0.000 1.108 171 K HN 0.541 nan 8.250 nan 0.000 0.485 172 E N 0.453 120.657 120.200 0.006 0.000 2.208 172 E HA -0.131 4.219 4.350 0.000 0.000 0.193 172 E C 1.670 178.276 176.600 0.009 0.000 0.988 172 E CA 1.141 57.545 56.400 0.007 0.000 0.828 172 E CB 0.166 29.872 29.700 0.010 0.000 0.763 172 E HN 0.590 nan 8.360 nan 0.000 0.478 173 S N 0.251 115.957 115.700 0.009 0.000 2.481 173 S HA -0.118 4.352 4.470 0.000 0.000 0.231 173 S C 1.576 176.182 174.600 0.010 0.000 0.996 173 S CA 0.522 58.728 58.200 0.010 0.000 0.942 173 S CB -0.040 63.166 63.200 0.010 0.000 0.768 173 S HN 0.228 nan 8.310 nan 0.000 0.520 174 Q N 0.290 120.094 119.800 0.007 0.000 2.403 174 Q HA 0.373 4.713 4.340 0.000 0.000 0.203 174 Q C -0.147 175.853 176.000 0.001 0.000 0.932 174 Q CA -0.026 55.780 55.803 0.006 0.000 0.945 174 Q CB 0.035 28.778 28.738 0.007 0.000 1.045 174 Q HN 0.531 nan 8.270 nan 0.000 0.511 175 L N 1.241 122.466 121.223 0.002 0.000 2.379 175 L HA 0.349 4.689 4.340 0.000 0.000 0.269 175 L C -2.114 174.767 176.870 0.019 0.000 1.084 175 L CA -2.216 52.627 54.840 0.004 0.000 0.802 175 L CB 0.752 42.815 42.059 0.006 0.000 1.175 175 L HN -0.135 nan 8.230 nan 0.000 0.448 176 P HA 0.202 nan 4.420 nan 0.000 0.270 176 P C -1.188 176.134 177.300 0.036 0.000 1.223 176 P CA -0.185 62.933 63.100 0.030 0.000 0.785 176 P CB 0.577 32.297 31.700 0.034 0.000 0.923 177 R N 0.989 121.510 120.500 0.034 0.000 2.832 177 R HA 0.786 5.126 4.340 0.000 0.000 0.271 177 R C -0.639 175.687 176.300 0.043 0.000 0.996 177 R CA -0.948 55.175 56.100 0.037 0.000 0.977 177 R CB 1.701 32.019 30.300 0.030 0.000 1.168 177 R HN 0.436 nan 8.270 nan 0.000 0.482 178 I N 1.342 121.941 120.570 0.050 0.000 2.534 178 I HA 0.162 4.332 4.170 0.000 0.000 0.288 178 I C -0.664 175.480 176.117 0.045 0.000 1.077 178 I CA -0.786 60.548 61.300 0.057 0.000 1.051 178 I CB 1.836 39.888 38.000 0.086 0.000 1.234 178 I HN 0.490 nan 8.210 nan 0.000 0.425 179 Q N 6.022 125.843 119.800 0.036 0.000 2.386 179 Q HA -0.002 4.338 4.340 0.000 0.000 0.282 179 Q C 0.780 176.795 176.000 0.024 0.000 1.050 179 Q CA 0.236 56.054 55.803 0.025 0.000 0.918 179 Q CB 0.847 29.595 28.738 0.017 0.000 1.266 179 Q HN 0.692 nan 8.270 nan 0.000 0.423 180 R N 1.672 122.182 120.500 0.017 0.000 2.096 180 R HA -0.114 4.226 4.340 0.000 0.000 0.235 180 R C 1.314 177.616 176.300 0.004 0.000 1.127 180 R CA 1.527 57.635 56.100 0.013 0.000 0.968 180 R CB -0.017 30.287 30.300 0.007 0.000 0.861 180 R HN 0.668 nan 8.270 nan 0.000 0.440 181 A N 0.702 123.520 122.820 -0.002 0.000 2.307 181 A HA 0.011 4.331 4.320 0.000 0.000 0.218 181 A C -0.037 177.543 177.584 -0.007 0.000 1.228 181 A CA -0.242 51.786 52.037 -0.014 0.000 0.857 181 A CB -0.185 18.804 19.000 -0.019 0.000 0.897 181 A HN 0.361 nan 8.150 nan 0.000 0.495 182 D N 0.655 121.058 120.400 0.005 0.000 2.458 182 D HA 0.050 4.690 4.640 0.000 0.000 0.243 182 D C -1.613 174.687 176.300 -0.000 0.000 1.146 182 D CA -1.274 52.729 54.000 0.005 0.000 0.877 182 D CB 1.123 41.935 40.800 0.019 0.000 1.176 182 D HN -0.002 nan 8.370 nan 0.000 0.461 183 P HA -0.191 nan 4.420 nan 0.000 0.218 183 P C 1.349 178.650 177.300 0.002 0.000 1.150 183 P CA 0.772 63.871 63.100 -0.001 0.000 0.841 183 P CB 0.321 32.002 31.700 -0.031 0.000 0.784 184 V N -1.031 118.842 119.914 -0.069 0.000 2.649 184 V HA -0.060 4.060 4.120 0.000 0.000 0.248 184 V C 2.352 178.433 176.094 -0.021 0.000 1.054 184 V CA 1.694 63.904 62.300 -0.150 0.000 1.073 184 V CB -1.472 30.068 31.823 -0.473 0.000 0.699 184 V HN 0.093 nan 8.190 nan 0.000 0.463 185 A N 0.228 123.055 122.820 0.011 0.000 1.897 185 A HA -0.081 4.239 4.320 0.000 0.000 0.215 185 A C 2.188 179.820 177.584 0.080 0.000 1.181 185 A CA 1.420 53.488 52.037 0.051 0.000 0.620 185 A CB -0.481 18.545 19.000 0.044 0.000 0.821 185 A HN 0.461 nan 8.150 nan 0.000 0.443 186 L N -2.003 119.267 121.223 0.079 0.000 2.042 186 L HA -0.240 4.100 4.340 0.000 0.000 0.210 186 L C 2.596 179.612 176.870 0.243 0.000 1.076 186 L CA 2.016 56.914 54.840 0.096 0.000 0.749 186 L CB -0.711 41.369 42.059 0.035 0.000 0.893 186 L HN 0.603 nan 8.230 nan 0.000 0.432 187 Y N 0.643 121.005 120.300 0.104 0.000 2.128 187 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 187 Y C 2.256 178.176 175.900 0.034 0.000 1.154 187 Y CA 1.621 59.763 58.100 0.070 0.000 1.149 187 Y CB -0.065 38.379 38.460 -0.026 0.000 0.976 187 Y HN 0.017 nan 8.280 nan 0.000 0.505 188 L N -0.458 120.878 121.223 0.189 0.000 2.554 188 L HA 0.141 4.481 4.340 0.000 0.000 0.226 188 L C 1.516 178.402 176.870 0.027 0.000 1.137 188 L CA 0.647 55.535 54.840 0.081 0.000 0.863 188 L CB -0.718 41.410 42.059 0.116 0.000 0.985 188 L HN 0.523 nan 8.230 nan 0.000 0.451 189 G N 1.083 109.915 108.800 0.053 0.000 2.221 189 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 189 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 189 G C 0.223 175.140 174.900 0.029 0.000 1.041 189 G CA -0.217 44.908 45.100 0.042 0.000 0.807 189 G HN 0.221 nan 8.290 nan 0.000 0.502 190 L N -0.520 120.725 121.223 0.038 0.000 2.485 190 L HA 0.243 4.583 4.340 0.000 0.000 0.275 190 L C 0.975 177.864 176.870 0.031 0.000 1.207 190 L CA 0.646 55.508 54.840 0.037 0.000 0.855 190 L CB 0.468 42.558 42.059 0.052 0.000 1.114 190 L HN 0.192 nan 8.230 nan 0.000 0.485 191 K N 3.326 123.746 120.400 0.033 0.000 2.259 191 K HA 0.328 4.648 4.320 0.000 0.000 0.252 191 K C -0.419 176.202 176.600 0.034 0.000 0.936 191 K CA -1.011 55.295 56.287 0.030 0.000 0.810 191 K CB 2.036 34.554 32.500 0.031 0.000 1.143 191 K HN 0.451 nan 8.250 nan 0.000 0.427 192 R N 0.932 121.449 120.500 0.028 0.000 2.486 192 R HA -0.158 4.182 4.340 0.000 0.000 0.304 192 R C 0.524 176.844 176.300 0.033 0.000 0.913 192 R CA 1.966 58.083 56.100 0.028 0.000 1.124 192 R CB -0.438 29.875 30.300 0.021 0.000 0.891 192 R HN 0.986 nan 8.270 nan 0.000 0.410 193 G N 2.985 111.807 108.800 0.037 0.000 2.284 193 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 193 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 193 G C -0.129 174.800 174.900 0.050 0.000 1.009 193 G CA 0.035 45.158 45.100 0.038 0.000 0.625 193 G HN 0.644 nan 8.290 nan 0.000 0.501 194 E N 0.258 120.493 120.200 0.058 0.000 2.390 194 E HA 0.470 4.820 4.350 0.000 0.000 0.261 194 E C -0.191 176.458 176.600 0.082 0.000 1.076 194 E CA -0.051 56.394 56.400 0.075 0.000 0.905 194 E CB 1.897 31.642 29.700 0.075 0.000 0.984 194 E HN 0.151 nan 8.360 nan 0.000 0.427 195 V N 2.613 122.587 119.914 0.099 0.000 2.628 195 V HA 0.316 4.436 4.120 0.000 0.000 0.306 195 V C -0.268 175.912 176.094 0.143 0.000 1.045 195 V CA -0.760 61.607 62.300 0.112 0.000 0.905 195 V CB 1.766 33.647 31.823 0.097 0.000 0.997 195 V HN 0.475 nan 8.190 nan 0.000 0.436 196 V N 1.442 121.445 119.914 0.149 0.000 2.555 196 V HA 0.641 4.761 4.120 0.000 0.000 0.302 196 V C -0.404 175.762 176.094 0.120 0.000 1.038 196 V CA -1.050 61.334 62.300 0.141 0.000 0.887 196 V CB 1.559 33.471 31.823 0.147 0.000 0.991 196 V HN 0.844 nan 8.190 nan 0.000 0.434 197 K N 4.056 124.507 120.400 0.085 0.000 2.211 197 K HA 0.635 4.955 4.320 0.000 0.000 0.275 197 K C -1.108 175.370 176.600 -0.203 0.000 1.024 197 K CA -0.643 55.595 56.287 -0.082 0.000 0.887 197 K CB 1.111 33.618 32.500 0.010 0.000 1.084 197 K HN 0.829 nan 8.250 nan 0.000 0.463 198 I N 6.386 126.731 120.570 -0.375 0.000 2.339 198 I HA 0.288 4.458 4.170 0.000 0.000 0.290 198 I C -0.255 175.663 176.117 -0.331 0.000 0.994 198 I CA -0.763 60.309 61.300 -0.380 0.000 1.191 198 I CB 1.403 39.129 38.000 -0.457 0.000 1.343 198 I HN 0.468 nan 8.210 nan 0.000 0.458 199 I N 7.402 127.842 120.570 -0.216 0.000 2.330 199 I HA 0.364 4.534 4.170 0.000 0.000 0.286 199 I C 0.036 176.097 176.117 -0.093 0.000 1.025 199 I CA -0.496 60.709 61.300 -0.158 0.000 1.197 199 I CB 0.612 38.553 38.000 -0.099 0.000 1.358 199 I HN 0.625 nan 8.210 nan 0.000 0.467 200 R N 4.860 125.323 120.500 -0.062 0.000 2.832 200 R HA 0.638 4.978 4.340 0.000 0.000 0.271 200 R C -0.819 175.495 176.300 0.025 0.000 0.996 200 R CA -1.202 54.893 56.100 -0.008 0.000 0.977 200 R CB 1.507 31.813 30.300 0.010 0.000 1.168 200 R HN 0.142 nan 8.270 nan 0.000 0.482 201 K N 0.902 121.311 120.400 0.015 0.000 2.258 201 K HA 0.169 4.489 4.320 0.000 0.000 0.264 201 K C -0.321 176.294 176.600 0.025 0.000 1.007 201 K CA -0.049 56.247 56.287 0.016 0.000 0.941 201 K CB 1.351 33.852 32.500 0.002 0.000 0.966 201 K HN 0.692 nan 8.250 nan 0.000 0.480 202 S N 0.331 116.043 115.700 0.019 0.000 2.575 202 S HA 0.136 4.606 4.470 0.000 0.000 0.278 202 S C 0.535 175.129 174.600 -0.011 0.000 1.139 202 S CA -0.703 57.498 58.200 0.003 0.000 0.954 202 S CB 0.914 64.122 63.200 0.014 0.000 1.054 202 S HN 0.584 nan 8.310 nan 0.000 0.483 203 E N 2.592 122.779 120.200 -0.023 0.000 2.418 203 E HA -0.005 4.345 4.350 0.000 0.000 0.197 203 E C 1.033 177.618 176.600 -0.024 0.000 1.026 203 E CA 0.910 57.297 56.400 -0.021 0.000 0.862 203 E CB -0.120 29.566 29.700 -0.023 0.000 0.799 203 E HN 0.517 nan 8.360 nan 0.000 0.518 204 T N 0.251 114.784 114.554 -0.035 0.000 2.898 204 T HA 0.001 4.351 4.350 0.000 0.000 0.241 204 T C 1.036 175.723 174.700 -0.022 0.000 1.024 204 T CA 0.978 63.054 62.100 -0.039 0.000 1.174 204 T CB 0.108 68.934 68.868 -0.071 0.000 0.873 204 T HN 0.373 nan 8.240 nan 0.000 0.422 205 S N -0.615 115.077 115.700 -0.014 0.000 2.768 205 S HA 0.677 5.147 4.470 0.000 0.000 0.300 205 S C 1.435 176.046 174.600 0.019 0.000 1.122 205 S CA -0.255 57.952 58.200 0.012 0.000 0.995 205 S CB 1.055 64.278 63.200 0.038 0.000 1.195 205 S HN 0.298 nan 8.310 nan 0.000 0.547 206 G N 0.054 108.871 108.800 0.028 0.000 2.425 206 G HA2 0.191 4.151 3.960 0.000 0.000 0.213 206 G HA3 0.191 4.151 3.960 0.000 0.000 0.213 206 G C 0.391 175.311 174.900 0.033 0.000 1.201 206 G CA -0.002 45.112 45.100 0.023 0.000 0.799 206 G HN 0.677 nan 8.290 nan 0.000 0.534 207 R N -1.589 118.940 120.500 0.049 0.000 2.854 207 R HA 0.588 4.928 4.340 0.000 0.000 0.271 207 R C -1.938 174.436 176.300 0.124 0.000 0.994 207 R CA -0.787 55.348 56.100 0.058 0.000 0.945 207 R CB 2.274 32.587 30.300 0.023 0.000 1.194 207 R HN 0.262 nan 8.270 nan 0.000 0.476 208 Y N 0.131 120.404 120.300 -0.046 0.000 2.470 208 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 208 Y C -1.782 174.059 175.900 -0.099 0.000 1.021 208 Y CA -0.736 57.331 58.100 -0.054 0.000 1.025 208 Y CB 1.991 40.421 38.460 -0.049 0.000 1.266 208 Y HN 0.804 nan 8.280 nan 0.000 0.448 209 A N 3.865 126.246 122.820 -0.731 0.000 2.337 209 A HA 0.798 5.118 4.320 0.000 0.000 0.329 209 A C -0.848 176.029 177.584 -1.179 0.000 1.146 209 A CA -0.266 51.318 52.037 -0.755 0.000 0.800 209 A CB 1.487 20.178 19.000 -0.515 0.000 1.220 209 A HN 0.757 nan 8.150 nan 0.000 0.472 210 S N 0.161 115.284 115.700 -0.962 0.000 2.745 210 S HA 0.893 5.363 4.470 0.000 0.000 0.306 210 S C -1.604 172.472 174.600 -0.874 0.000 1.137 210 S CA -0.394 57.354 58.200 -0.752 0.000 0.900 210 S CB 0.838 63.841 63.200 -0.327 0.000 1.176 210 S HN 0.560 nan 8.310 nan 0.000 0.520 211 Y N 0.241 120.446 120.300 -0.158 0.000 2.534 211 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 211 Y C 0.021 175.882 175.900 -0.064 0.000 1.031 211 Y CA -0.925 57.113 58.100 -0.103 0.000 1.022 211 Y CB 1.812 40.217 38.460 -0.092 0.000 1.292 211 Y HN 0.503 nan 8.280 nan 0.000 0.459 212 R N 2.498 123.068 120.500 0.117 0.000 2.621 212 R HA 0.625 4.966 4.340 0.000 0.000 0.284 212 R C -1.659 174.696 176.300 0.093 0.000 0.998 212 R CA -0.930 55.219 56.100 0.082 0.000 0.895 212 R CB 3.202 33.536 30.300 0.057 0.000 1.195 212 R HN 0.747 nan 8.270 nan 0.000 0.450 213 I N 1.406 122.019 120.570 0.072 0.000 2.412 213 I HA 0.258 4.428 4.170 0.000 0.000 0.296 213 I C -0.208 175.943 176.117 0.057 0.000 0.987 213 I CA -0.752 60.587 61.300 0.064 0.000 1.180 213 I CB 1.349 39.377 38.000 0.047 0.000 1.340 213 I HN 0.710 nan 8.210 nan 0.000 0.455 214 C N 8.957 128.292 119.300 0.057 0.000 2.629 214 C HA 0.295 4.755 4.460 0.000 0.000 0.410 214 C C 0.659 175.671 174.990 0.037 0.000 1.339 214 C CA -0.627 58.421 59.018 0.049 0.000 1.810 214 C CB -0.502 27.268 27.740 0.050 0.000 2.549 214 C HN 0.709 nan 8.230 nan 0.000 0.589 215 M N 0.000 119.619 119.600 0.031 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.314 55.300 0.024 0.000 0.988 215 M CB 0.000 32.613 32.600 0.021 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411